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 1t14_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGTVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENADGQ FMWP 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.648 32.600 0.081 0.000 1.302 2 T N -0.675 113.909 114.554 0.049 0.000 2.788 2 T HA 0.380 4.731 4.350 0.002 0.000 0.280 2 T C 0.790 175.537 174.700 0.078 0.000 0.984 2 T CA -0.405 61.721 62.100 0.044 0.000 0.972 2 T CB 0.890 69.781 68.868 0.038 0.000 1.039 2 T HN 0.793 nan 8.240 nan 0.000 0.530 3 M N 0.305 119.944 119.600 0.065 0.000 2.117 3 M HA -0.000 4.481 4.480 0.002 0.000 0.262 3 M C 2.070 178.459 176.300 0.149 0.000 1.065 3 M CA 1.561 56.925 55.300 0.107 0.000 1.114 3 M CB -1.512 31.128 32.600 0.065 0.000 1.361 3 M HN 0.902 nan 8.290 nan 0.000 0.408 4 E N -0.316 119.937 120.200 0.089 0.000 2.051 4 E HA -0.205 4.146 4.350 0.002 0.000 0.192 4 E C 2.008 178.645 176.600 0.061 0.000 0.991 4 E CA 1.816 58.255 56.400 0.064 0.000 0.799 4 E CB -0.230 29.494 29.700 0.039 0.000 0.748 4 E HN 0.694 nan 8.360 nan 0.000 0.449 5 Q N -0.887 118.954 119.800 0.069 0.000 2.084 5 Q HA -0.157 4.185 4.340 0.002 0.000 0.202 5 Q C 2.009 178.051 176.000 0.070 0.000 0.978 5 Q CA 1.512 57.349 55.803 0.056 0.000 0.844 5 Q CB -0.327 28.447 28.738 0.060 0.000 0.898 5 Q HN 0.343 nan 8.270 nan 0.000 0.426 6 F N 1.246 121.185 119.950 -0.019 0.000 2.069 6 F HA -0.243 4.285 4.527 0.002 0.000 0.298 6 F C 1.732 177.510 175.800 -0.037 0.000 1.113 6 F CA 1.453 59.435 58.000 -0.031 0.000 1.214 6 F CB -0.299 38.684 39.000 -0.029 0.000 0.978 6 F HN -0.031 nan 8.300 nan 0.000 0.474 7 L N -0.516 120.656 121.223 -0.084 0.000 2.042 7 L HA -0.272 4.069 4.340 0.002 0.000 0.210 7 L C 2.362 179.101 176.870 -0.220 0.000 1.076 7 L CA 1.976 56.699 54.840 -0.195 0.000 0.749 7 L CB -1.261 40.796 42.059 -0.004 0.000 0.893 7 L HN 0.174 nan 8.230 nan 0.000 0.432 8 T N -1.006 113.471 114.554 -0.128 0.000 2.867 8 T HA -0.139 4.212 4.350 0.002 0.000 0.268 8 T C 2.111 176.726 174.700 -0.142 0.000 1.057 8 T CA 1.390 63.427 62.100 -0.105 0.000 1.136 8 T CB -0.167 68.670 68.868 -0.052 0.000 0.874 8 T HN 0.560 nan 8.240 nan 0.000 0.466 9 S N 1.879 117.469 115.700 -0.183 0.000 2.419 9 S HA -0.038 4.434 4.470 0.002 0.000 0.233 9 S C 2.055 176.498 174.600 -0.261 0.000 1.016 9 S CA 0.735 58.820 58.200 -0.192 0.000 0.974 9 S CB -0.840 62.261 63.200 -0.165 0.000 0.786 9 S HN 0.469 nan 8.310 nan 0.000 0.492 10 L N 1.337 122.327 121.223 -0.388 0.000 2.042 10 L HA -0.137 4.205 4.340 0.002 0.000 0.210 10 L C 2.439 179.198 176.870 -0.186 0.000 1.076 10 L CA 1.746 56.373 54.840 -0.355 0.000 0.749 10 L CB -0.787 41.032 42.059 -0.401 0.000 0.893 10 L HN 0.290 nan 8.230 nan 0.000 0.432 11 D N -0.352 119.964 120.400 -0.140 0.000 2.144 11 D HA -0.146 4.496 4.640 0.002 0.000 0.200 11 D C 2.353 178.622 176.300 -0.053 0.000 0.978 11 D CA 1.220 55.177 54.000 -0.071 0.000 0.833 11 D CB -0.047 40.719 40.800 -0.057 0.000 0.961 11 D HN 0.332 nan 8.370 nan 0.000 0.470 12 M N -0.032 119.525 119.600 -0.072 0.000 2.132 12 M HA -0.057 4.424 4.480 0.002 0.000 0.263 12 M C 2.296 178.569 176.300 -0.045 0.000 1.065 12 M CA 0.924 56.194 55.300 -0.050 0.000 1.122 12 M CB -0.137 32.431 32.600 -0.053 0.000 1.365 12 M HN -0.032 nan 8.290 nan 0.000 0.411 13 I N -0.181 120.341 120.570 -0.080 0.000 2.179 13 I HA -0.325 3.846 4.170 0.002 0.000 0.242 13 I C 2.705 178.810 176.117 -0.020 0.000 1.088 13 I CA 1.380 62.630 61.300 -0.083 0.000 1.357 13 I CB -0.517 37.383 38.000 -0.167 0.000 1.051 13 I HN 0.299 nan 8.210 nan 0.000 0.409 14 R N 1.088 121.598 120.500 0.016 0.000 2.103 14 R HA -0.237 4.105 4.340 0.002 0.000 0.242 14 R C 2.495 178.889 176.300 0.157 0.000 1.142 14 R CA 2.183 58.384 56.100 0.169 0.000 0.960 14 R CB -0.328 30.062 30.300 0.150 0.000 0.858 14 R HN 0.499 nan 8.270 nan 0.000 0.439 15 S N -1.048 114.694 115.700 0.071 0.000 2.419 15 S HA -0.072 4.400 4.470 0.002 0.000 0.235 15 S C 1.885 176.523 174.600 0.065 0.000 1.019 15 S CA 1.110 59.345 58.200 0.058 0.000 0.982 15 S CB -0.285 62.928 63.200 0.022 0.000 0.789 15 S HN 0.532 nan 8.310 nan 0.000 0.490 16 G N -1.087 107.749 108.800 0.061 0.000 2.880 16 G HA2 0.125 4.086 3.960 0.002 0.000 0.209 16 G HA3 0.125 4.086 3.960 0.002 0.000 0.209 16 G C 1.060 176.016 174.900 0.093 0.000 1.157 16 G CA 0.656 45.786 45.100 0.051 0.000 0.779 16 G HN 0.617 nan 8.290 nan 0.000 0.539 17 c N -0.973 117.734 118.600 0.179 0.000 2.683 17 c HA 0.497 5.069 4.570 0.002 0.000 0.491 17 c C 3.166 177.559 174.090 0.505 0.000 1.342 17 c CA 0.507 57.026 56.329 0.315 0.000 2.476 17 c CB -0.090 42.566 42.510 0.244 0.000 3.150 17 c HN 0.465 nan 8.230 nan 0.000 0.551 18 A N 2.297 125.402 122.820 0.474 0.000 1.917 18 A HA -0.125 4.197 4.320 0.002 0.000 0.219 18 A C -0.233 177.482 177.584 0.218 0.000 1.182 18 A CA 2.129 54.371 52.037 0.341 0.000 0.633 18 A CB -1.905 17.173 19.000 0.130 0.000 0.819 18 A HN 0.499 nan 8.150 nan 0.000 0.448 19 P HA -0.091 nan 4.420 nan 0.000 0.228 19 P C 0.865 178.141 177.300 -0.040 0.000 1.151 19 P CA 1.066 64.188 63.100 0.037 0.000 0.770 19 P CB -0.039 31.671 31.700 0.017 0.000 0.786 20 K N -1.838 118.489 120.400 -0.122 0.000 2.432 20 K HA 0.064 4.385 4.320 0.002 0.000 0.196 20 K C 0.222 176.405 176.600 -0.695 0.000 1.038 20 K CA 0.591 56.586 56.287 -0.487 0.000 0.986 20 K CB -0.042 31.985 32.500 -0.789 0.000 0.782 20 K HN 0.223 nan 8.250 nan 0.000 0.485 21 F N -0.005 119.984 119.950 0.065 0.000 2.640 21 F HA 0.323 4.851 4.527 0.002 0.000 0.324 21 F C -0.211 175.599 175.800 0.016 0.000 1.077 21 F CA -1.294 56.737 58.000 0.052 0.000 0.965 21 F CB 1.247 40.300 39.000 0.089 0.000 1.351 21 F HN -0.435 nan 8.300 nan 0.000 0.487 22 K N 2.604 123.139 120.400 0.225 0.000 2.292 22 K HA 0.650 4.971 4.320 0.002 0.000 0.270 22 K C -1.777 174.867 176.600 0.074 0.000 1.062 22 K CA -0.113 56.236 56.287 0.104 0.000 0.916 22 K CB 0.297 32.840 32.500 0.071 0.000 1.166 22 K HN 0.607 nan 8.250 nan 0.000 0.458 23 L N 3.759 125.000 121.223 0.029 0.000 2.388 23 L HA 0.473 4.814 4.340 0.002 0.000 0.264 23 L C -0.503 176.339 176.870 -0.047 0.000 0.998 23 L CA -1.105 53.714 54.840 -0.034 0.000 0.817 23 L CB 2.270 44.261 42.059 -0.114 0.000 1.338 23 L HN 0.444 nan 8.230 nan 0.000 0.414 24 K N 0.769 121.134 120.400 -0.057 0.000 2.201 24 K HA 0.270 4.591 4.320 0.002 0.000 0.278 24 K C 0.559 177.108 176.600 -0.086 0.000 1.027 24 K CA -0.456 55.793 56.287 -0.063 0.000 0.909 24 K CB 1.761 34.223 32.500 -0.062 0.000 1.062 24 K HN 0.553 nan 8.250 nan 0.000 0.465 25 T N 2.088 116.597 114.554 -0.076 0.000 2.759 25 T HA -0.178 4.173 4.350 0.002 0.000 0.269 25 T C 1.636 176.279 174.700 -0.095 0.000 1.042 25 T CA 1.658 63.711 62.100 -0.078 0.000 1.140 25 T CB -0.052 68.780 68.868 -0.059 0.000 0.864 25 T HN 0.691 nan 8.240 nan 0.000 0.455 26 E N 1.535 121.667 120.200 -0.114 0.000 2.153 26 E HA -0.191 4.161 4.350 0.002 0.000 0.194 26 E C 1.332 177.790 176.600 -0.237 0.000 0.988 26 E CA 1.327 57.632 56.400 -0.159 0.000 0.811 26 E CB -0.398 29.200 29.700 -0.170 0.000 0.746 26 E HN 0.421 nan 8.360 nan 0.000 0.466 27 D N 1.339 121.608 120.400 -0.219 0.000 2.123 27 D HA -0.021 4.621 4.640 0.002 0.000 0.200 27 D C 2.314 178.585 176.300 -0.048 0.000 0.976 27 D CA 0.726 54.603 54.000 -0.206 0.000 0.831 27 D CB -0.271 40.543 40.800 0.024 0.000 0.974 27 D HN 0.204 nan 8.370 nan 0.000 0.469 28 L N 0.806 121.984 121.223 -0.075 0.000 2.141 28 L HA -0.142 4.199 4.340 0.002 0.000 0.209 28 L C 1.834 178.703 176.870 -0.002 0.000 1.094 28 L CA 0.893 55.705 54.840 -0.047 0.000 0.763 28 L CB -0.280 41.714 42.059 -0.109 0.000 0.908 28 L HN -0.089 nan 8.230 nan 0.000 0.437 29 D N 0.156 120.532 120.400 -0.039 0.000 2.117 29 D HA -0.144 4.498 4.640 0.002 0.000 0.197 29 D C 2.357 178.657 176.300 0.001 0.000 0.987 29 D CA 1.098 55.085 54.000 -0.021 0.000 0.829 29 D CB -0.086 40.684 40.800 -0.051 0.000 0.961 29 D HN 0.251 nan 8.370 nan 0.000 0.460 30 R N 0.185 120.660 120.500 -0.041 0.000 2.073 30 R HA -0.007 4.335 4.340 0.002 0.000 0.234 30 R C 2.564 178.930 176.300 0.110 0.000 1.134 30 R CA 0.616 56.722 56.100 0.011 0.000 0.952 30 R CB -0.391 29.829 30.300 -0.132 0.000 0.850 30 R HN 0.217 nan 8.270 nan 0.000 0.433 31 L N 0.354 121.617 121.223 0.067 0.000 2.079 31 L HA -0.181 4.160 4.340 0.002 0.000 0.210 31 L C 2.624 179.637 176.870 0.240 0.000 1.081 31 L CA 1.197 56.014 54.840 -0.038 0.000 0.752 31 L CB -0.441 41.551 42.059 -0.111 0.000 0.896 31 L HN 0.125 nan 8.230 nan 0.000 0.433 32 R N 1.038 121.652 120.500 0.190 0.000 2.120 32 R HA -0.135 4.206 4.340 0.002 0.000 0.234 32 R C 1.683 178.082 176.300 0.165 0.000 1.123 32 R CA 1.800 58.001 56.100 0.169 0.000 0.975 32 R CB -0.579 29.775 30.300 0.089 0.000 0.866 32 R HN 0.387 nan 8.270 nan 0.000 0.446 33 V N -3.075 116.944 119.914 0.175 0.000 3.444 33 V HA 0.460 4.581 4.120 0.002 0.000 0.308 33 V C 0.971 177.235 176.094 0.283 0.000 1.371 33 V CA 0.284 62.694 62.300 0.184 0.000 1.141 33 V CB -0.162 31.740 31.823 0.131 0.000 1.037 33 V HN 0.378 nan 8.190 nan 0.000 0.433 34 G N 0.736 109.789 108.800 0.420 0.000 2.136 34 G HA2 -0.268 3.693 3.960 0.002 0.000 0.242 34 G HA3 -0.268 3.693 3.960 0.002 0.000 0.242 34 G C -0.099 175.153 174.900 0.587 0.000 0.989 34 G CA 0.354 45.858 45.100 0.674 0.000 0.682 34 G HN 0.729 nan 8.290 nan 0.000 0.522 35 D N -0.259 120.392 120.400 0.418 0.000 2.441 35 D HA 0.509 5.150 4.640 0.002 0.000 0.221 35 D C 0.490 177.033 176.300 0.406 0.000 1.156 35 D CA -0.866 53.350 54.000 0.360 0.000 0.896 35 D CB -0.224 40.721 40.800 0.241 0.000 1.028 35 D HN 0.028 nan 8.370 nan 0.000 0.509 36 F N 1.839 121.874 119.950 0.141 0.000 2.639 36 F HA 0.249 4.778 4.527 0.002 0.000 0.300 36 F C 0.749 176.527 175.800 -0.037 0.000 1.109 36 F CA -0.475 57.515 58.000 -0.018 0.000 1.335 36 F CB -0.334 38.557 39.000 -0.182 0.000 1.014 36 F HN 0.256 nan 8.300 nan 0.000 0.537 37 N N 1.456 120.329 118.700 0.288 0.000 3.091 37 N HA 0.230 4.972 4.740 0.002 0.000 0.301 37 N C -0.960 174.736 175.510 0.310 0.000 1.325 37 N CA -0.051 53.133 53.050 0.224 0.000 1.143 37 N CB -0.182 38.421 38.487 0.193 0.000 1.450 37 N HN 0.218 nan 8.380 nan 0.000 0.542 38 F N -2.969 117.025 119.950 0.074 0.000 2.678 38 F HA 0.607 5.136 4.527 0.002 0.000 0.308 38 F C -3.198 172.611 175.800 0.015 0.000 1.118 38 F CA -2.876 55.141 58.000 0.028 0.000 0.959 38 F CB 0.525 39.523 39.000 -0.002 0.000 1.305 38 F HN -0.180 nan 8.300 nan 0.000 0.443 39 P HA 0.275 nan 4.420 nan 0.000 0.271 39 P C -2.570 174.620 177.300 -0.184 0.000 1.233 39 P CA -0.661 62.384 63.100 -0.091 0.000 0.764 39 P CB 0.384 32.085 31.700 0.002 0.000 0.825 40 P HA 0.126 nan 4.420 nan 0.000 0.286 40 P C -0.275 176.854 177.300 -0.285 0.000 1.261 40 P CA -0.409 62.410 63.100 -0.469 0.000 0.821 40 P CB 0.989 32.098 31.700 -0.986 0.000 1.013 41 S N 1.037 116.634 115.700 -0.172 0.000 2.608 41 S HA 0.018 4.490 4.470 0.002 0.000 0.261 41 S C 1.420 175.921 174.600 -0.166 0.000 1.314 41 S CA -0.295 57.831 58.200 -0.124 0.000 0.992 41 S CB 0.623 63.788 63.200 -0.058 0.000 0.935 41 S HN 0.614 nan 8.310 nan 0.000 0.564 42 Q N 0.421 120.158 119.800 -0.104 0.000 2.096 42 Q HA -0.226 4.116 4.340 0.002 0.000 0.204 42 Q C 1.217 177.165 176.000 -0.086 0.000 0.982 42 Q CA 2.297 58.047 55.803 -0.088 0.000 0.850 42 Q CB -0.477 28.247 28.738 -0.025 0.000 0.901 42 Q HN 0.893 nan 8.270 nan 0.000 0.422 43 D N 0.080 120.454 120.400 -0.043 0.000 2.104 43 D HA -0.193 4.448 4.640 0.002 0.000 0.194 43 D C 1.722 177.874 176.300 -0.246 0.000 0.994 43 D CA 1.182 55.158 54.000 -0.039 0.000 0.830 43 D CB -0.081 40.768 40.800 0.081 0.000 0.959 43 D HN 0.189 nan 8.370 nan 0.000 0.452 44 L N -0.041 121.079 121.223 -0.172 0.000 2.093 44 L HA -0.070 4.272 4.340 0.002 0.000 0.208 44 L C 1.950 178.733 176.870 -0.146 0.000 1.085 44 L CA 1.460 56.209 54.840 -0.152 0.000 0.755 44 L CB -0.248 41.730 42.059 -0.135 0.000 0.904 44 L HN 0.119 nan 8.230 nan 0.000 0.435 45 M N -2.256 117.203 119.600 -0.236 0.000 2.132 45 M HA -0.244 4.238 4.480 0.002 0.000 0.263 45 M C 2.329 178.558 176.300 -0.118 0.000 1.065 45 M CA 1.652 56.848 55.300 -0.173 0.000 1.122 45 M CB -0.614 31.838 32.600 -0.247 0.000 1.365 45 M HN 0.345 nan 8.290 nan 0.000 0.411 46 c N -0.764 117.705 118.600 -0.219 0.000 2.432 46 c HA -0.148 4.423 4.570 0.002 0.000 0.280 46 c C 2.628 176.402 174.090 -0.526 0.000 1.353 46 c CA 0.252 56.445 56.329 -0.227 0.000 1.766 46 c CB -1.238 41.262 42.510 -0.017 0.000 1.924 46 c HN 0.552 nan 8.230 nan 0.000 0.509 47 Y N 2.954 122.629 120.300 -1.041 0.000 2.128 47 Y HA -0.252 4.299 4.550 0.002 0.000 0.284 47 Y C 2.721 178.597 175.900 -0.039 0.000 1.154 47 Y CA 2.417 60.102 58.100 -0.691 0.000 1.149 47 Y CB -0.790 37.380 38.460 -0.482 0.000 0.976 47 Y HN 0.435 nan 8.280 nan 0.000 0.505 48 T N -1.530 112.992 114.554 -0.053 0.000 2.833 48 T HA -0.252 4.099 4.350 0.002 0.000 0.269 48 T C 1.960 176.747 174.700 0.146 0.000 1.054 48 T CA 1.729 63.901 62.100 0.120 0.000 1.135 48 T CB -0.526 68.342 68.868 0.001 0.000 0.869 48 T HN 0.464 nan 8.240 nan 0.000 0.466 49 K N 0.070 120.502 120.400 0.054 0.000 2.057 49 K HA -0.087 4.235 4.320 0.002 0.000 0.206 49 K C 2.692 179.341 176.600 0.082 0.000 1.050 49 K CA 1.328 57.665 56.287 0.084 0.000 0.935 49 K CB -0.759 31.788 32.500 0.078 0.000 0.715 49 K HN 0.462 nan 8.250 nan 0.000 0.439 50 c N 0.606 119.254 118.600 0.079 0.000 2.429 50 c HA -0.068 4.503 4.570 0.002 0.000 0.277 50 c C 2.499 176.590 174.090 0.002 0.000 1.262 50 c CA 0.889 57.282 56.329 0.106 0.000 1.733 50 c CB -0.742 41.928 42.510 0.267 0.000 2.010 50 c HN 0.398 nan 8.230 nan 0.000 0.483 51 V N 0.786 120.639 119.914 -0.101 0.000 2.343 51 V HA -0.167 3.954 4.120 0.002 0.000 0.247 51 V C 2.695 178.736 176.094 -0.088 0.000 1.051 51 V CA 2.583 64.783 62.300 -0.166 0.000 1.036 51 V CB -0.733 30.908 31.823 -0.304 0.000 0.654 51 V HN 0.643 nan 8.190 nan 0.000 0.451 52 S N -0.427 115.300 115.700 0.045 0.000 2.436 52 S HA 0.053 4.524 4.470 0.002 0.000 0.228 52 S C 1.839 176.461 174.600 0.037 0.000 1.014 52 S CA 0.910 59.154 58.200 0.074 0.000 0.950 52 S CB -0.174 63.138 63.200 0.187 0.000 0.784 52 S HN 0.450 nan 8.310 nan 0.000 0.504 53 L N 0.928 122.173 121.223 0.035 0.000 2.141 53 L HA -0.001 4.341 4.340 0.002 0.000 0.209 53 L C 2.513 179.383 176.870 -0.001 0.000 1.094 53 L CA 0.980 55.834 54.840 0.023 0.000 0.763 53 L CB -0.367 41.714 42.059 0.036 0.000 0.908 53 L HN 0.365 nan 8.230 nan 0.000 0.437 54 M N -0.450 119.141 119.600 -0.015 0.000 2.175 54 M HA -0.176 4.305 4.480 0.002 0.000 0.264 54 M C 2.245 178.521 176.300 -0.039 0.000 1.063 54 M CA 1.863 57.145 55.300 -0.031 0.000 1.119 54 M CB -0.051 32.522 32.600 -0.047 0.000 1.377 54 M HN 0.282 nan 8.290 nan 0.000 0.415 55 A N -0.466 122.328 122.820 -0.045 0.000 2.014 55 A HA 0.178 4.500 4.320 0.002 0.000 0.218 55 A C 1.707 179.282 177.584 -0.016 0.000 1.163 55 A CA 1.296 53.312 52.037 -0.034 0.000 0.652 55 A CB -0.830 18.143 19.000 -0.045 0.000 0.808 55 A HN 0.771 nan 8.150 nan 0.000 0.449 56 G N -1.695 107.095 108.800 -0.017 0.000 2.141 56 G HA2 -0.275 3.686 3.960 0.002 0.000 0.242 56 G HA3 -0.275 3.686 3.960 0.002 0.000 0.242 56 G C 0.882 175.756 174.900 -0.044 0.000 0.982 56 G CA 1.321 46.405 45.100 -0.026 0.000 0.662 56 G HN 1.295 nan 8.290 nan 0.000 0.527 57 T N -2.556 111.981 114.554 -0.029 0.000 3.081 57 T HA 0.467 4.819 4.350 0.002 0.000 0.255 57 T C 1.030 175.659 174.700 -0.117 0.000 1.113 57 T CA 1.211 63.256 62.100 -0.092 0.000 1.082 57 T CB 0.376 69.285 68.868 0.069 0.000 0.939 57 T HN 1.774 nan 8.240 nan 0.000 0.506 58 V N 0.107 120.013 119.914 -0.013 0.000 3.040 58 V HA 0.795 4.916 4.120 0.002 0.000 0.312 58 V C -0.959 175.128 176.094 -0.012 0.000 1.115 58 V CA -1.542 60.760 62.300 0.002 0.000 0.998 58 V CB 1.883 33.759 31.823 0.087 0.000 1.042 58 V HN 0.407 nan 8.190 nan 0.000 0.433 59 N N 1.456 120.146 118.700 -0.016 0.000 2.476 59 N HA 0.390 5.132 4.740 0.002 0.000 0.287 59 N C 0.414 175.937 175.510 0.022 0.000 1.262 59 N CA -0.635 52.414 53.050 -0.001 0.000 0.980 59 N CB 0.317 38.800 38.487 -0.007 0.000 1.163 59 N HN 0.699 nan 8.380 nan 0.000 0.592 60 K N -0.447 119.968 120.400 0.026 0.000 2.362 60 K HA 0.006 4.328 4.320 0.002 0.000 0.200 60 K C 0.779 177.407 176.600 0.048 0.000 1.046 60 K CA 0.798 57.108 56.287 0.039 0.000 0.952 60 K CB -0.064 32.457 32.500 0.035 0.000 0.753 60 K HN 0.505 nan 8.250 nan 0.000 0.466 61 K N -0.182 120.245 120.400 0.044 0.000 2.487 61 K HA 0.003 4.324 4.320 0.002 0.000 0.192 61 K C 0.837 177.477 176.600 0.068 0.000 1.027 61 K CA 0.509 56.830 56.287 0.057 0.000 1.054 61 K CB 0.385 32.919 32.500 0.056 0.000 0.824 61 K HN 0.311 nan 8.250 nan 0.000 0.510 62 G N 2.131 110.965 108.800 0.057 0.000 2.136 62 G HA2 -0.276 3.686 3.960 0.002 0.000 0.242 62 G HA3 -0.276 3.686 3.960 0.002 0.000 0.242 62 G C -0.515 174.405 174.900 0.034 0.000 0.989 62 G CA -0.085 45.054 45.100 0.066 0.000 0.682 62 G HN 0.397 nan 8.290 nan 0.000 0.522 63 E N -0.272 119.913 120.200 -0.025 0.000 2.223 63 E HA 0.449 4.800 4.350 0.002 0.000 0.282 63 E C -0.085 176.360 176.600 -0.259 0.000 1.046 63 E CA -0.873 55.396 56.400 -0.220 0.000 0.857 63 E CB 0.780 30.423 29.700 -0.095 0.000 1.055 63 E HN 0.247 nan 8.360 nan 0.000 0.409 64 F N 3.932 123.491 119.950 -0.651 0.000 2.495 64 F HA 0.088 4.617 4.527 0.002 0.000 0.365 64 F C 0.341 176.044 175.800 -0.163 0.000 1.090 64 F CA -0.394 57.439 58.000 -0.278 0.000 1.235 64 F CB 0.478 39.408 39.000 -0.116 0.000 1.119 64 F HN 0.294 nan 8.300 nan 0.000 0.562 65 N N 5.238 123.518 118.700 -0.699 0.000 2.817 65 N HA 0.284 5.026 4.740 0.002 0.000 0.234 65 N C 0.465 175.615 175.510 -0.601 0.000 1.066 65 N CA 0.298 53.071 53.050 -0.461 0.000 0.926 65 N CB 1.062 39.383 38.487 -0.278 0.000 1.176 65 N HN 0.786 nan 8.380 nan 0.000 0.506 66 A N 5.104 127.695 122.820 -0.382 0.000 1.877 66 A HA -0.003 4.318 4.320 0.002 0.000 0.216 66 A C -0.544 176.988 177.584 -0.087 0.000 1.186 66 A CA 1.216 53.151 52.037 -0.172 0.000 0.620 66 A CB -1.079 18.011 19.000 0.148 0.000 0.822 66 A HN 0.501 nan 8.150 nan 0.000 0.443 67 P HA -0.174 nan 4.420 nan 0.000 0.215 67 P C 1.587 178.855 177.300 -0.054 0.000 1.153 67 P CA 1.643 64.723 63.100 -0.034 0.000 0.853 67 P CB -0.014 31.673 31.700 -0.023 0.000 0.788 68 K N -0.464 119.875 120.400 -0.102 0.000 2.155 68 K HA -0.036 4.285 4.320 0.002 0.000 0.203 68 K C 1.963 178.515 176.600 -0.079 0.000 1.052 68 K CA 1.110 57.346 56.287 -0.084 0.000 0.948 68 K CB -0.450 31.990 32.500 -0.101 0.000 0.728 68 K HN -0.047 nan 8.250 nan 0.000 0.448 69 A N 1.422 124.148 122.820 -0.157 0.000 1.902 69 A HA -0.120 4.201 4.320 0.002 0.000 0.217 69 A C 2.064 179.674 177.584 0.044 0.000 1.181 69 A CA 1.135 53.129 52.037 -0.072 0.000 0.623 69 A CB -0.552 18.364 19.000 -0.140 0.000 0.818 69 A HN 0.279 nan 8.150 nan 0.000 0.443 70 L N -0.853 120.394 121.223 0.040 0.000 2.083 70 L HA -0.194 4.147 4.340 0.002 0.000 0.209 70 L C 3.008 179.900 176.870 0.037 0.000 1.083 70 L CA 1.128 56.002 54.840 0.057 0.000 0.752 70 L CB -0.512 41.575 42.059 0.048 0.000 0.899 70 L HN 0.435 nan 8.230 nan 0.000 0.433 71 A N -1.160 121.677 122.820 0.028 0.000 2.014 71 A HA -0.140 4.181 4.320 0.002 0.000 0.218 71 A C 2.229 179.863 177.584 0.083 0.000 1.163 71 A CA 0.867 52.928 52.037 0.040 0.000 0.652 71 A CB -0.196 18.826 19.000 0.036 0.000 0.808 71 A HN 0.324 nan 8.150 nan 0.000 0.449 72 Q N -0.109 119.747 119.800 0.092 0.000 2.172 72 Q HA 0.008 4.349 4.340 0.002 0.000 0.200 72 Q C 2.055 178.124 176.000 0.116 0.000 0.964 72 Q CA 0.721 56.627 55.803 0.171 0.000 0.855 72 Q CB -0.522 28.279 28.738 0.105 0.000 0.918 72 Q HN 0.730 nan 8.270 nan 0.000 0.444 73 L N 0.826 122.082 121.223 0.055 0.000 2.034 73 L HA -0.252 4.089 4.340 0.002 0.000 0.217 73 L C -0.550 176.287 176.870 -0.056 0.000 1.077 73 L CA 1.790 56.647 54.840 0.027 0.000 0.769 73 L CB -2.002 40.080 42.059 0.040 0.000 0.890 73 L HN 0.168 nan 8.230 nan 0.000 0.435 74 P HA -0.168 nan 4.420 nan 0.000 0.220 74 P C 1.088 178.196 177.300 -0.321 0.000 1.144 74 P CA 1.448 64.377 63.100 -0.283 0.000 0.800 74 P CB -0.152 31.306 31.700 -0.402 0.000 0.772 75 H N -2.365 116.715 119.070 0.017 0.000 2.553 75 H HA 0.246 4.803 4.556 0.002 0.000 0.265 75 H C 1.730 177.078 175.328 0.034 0.000 0.964 75 H CA 0.591 56.651 56.048 0.020 0.000 1.156 75 H CB 0.121 29.889 29.762 0.010 0.000 1.411 75 H HN 0.226 nan 8.280 nan 0.000 0.558 76 L N 0.174 121.468 121.223 0.118 0.000 2.526 76 L HA 0.135 4.476 4.340 0.002 0.000 0.210 76 L C 0.673 177.632 176.870 0.148 0.000 1.048 76 L CA 0.083 54.997 54.840 0.124 0.000 0.852 76 L CB 0.684 42.802 42.059 0.099 0.000 1.128 76 L HN -0.018 nan 8.230 nan 0.000 0.482 77 V N -2.951 116.968 119.914 0.008 0.000 2.823 77 V HA 0.644 4.765 4.120 0.002 0.000 0.312 77 V C -2.748 173.223 176.094 -0.205 0.000 1.072 77 V CA -2.201 59.969 62.300 -0.216 0.000 0.937 77 V CB 1.871 33.547 31.823 -0.245 0.000 1.013 77 V HN -0.141 nan 8.190 nan 0.000 0.430 78 P HA 0.357 nan 4.420 nan 0.000 0.274 78 P C -2.397 174.818 177.300 -0.143 0.000 1.246 78 P CA -1.570 61.426 63.100 -0.174 0.000 0.795 78 P CB 0.496 32.093 31.700 -0.172 0.000 1.006 79 P HA -0.191 nan 4.420 nan 0.000 0.217 79 P C 1.174 178.434 177.300 -0.066 0.000 1.151 79 P CA 1.694 64.755 63.100 -0.065 0.000 0.849 79 P CB -0.170 31.504 31.700 -0.043 0.000 0.787 80 E N -1.493 118.662 120.200 -0.074 0.000 2.267 80 E HA -0.104 4.247 4.350 0.002 0.000 0.197 80 E C 1.594 178.150 176.600 -0.073 0.000 0.998 80 E CA 1.148 57.510 56.400 -0.063 0.000 0.830 80 E CB -0.581 29.086 29.700 -0.055 0.000 0.751 80 E HN 0.358 nan 8.360 nan 0.000 0.491 81 M N -0.995 118.535 119.600 -0.117 0.000 2.313 81 M HA 0.198 4.679 4.480 0.002 0.000 0.273 81 M C 1.137 177.402 176.300 -0.058 0.000 1.049 81 M CA -0.170 55.066 55.300 -0.106 0.000 1.004 81 M CB 0.446 32.909 32.600 -0.229 0.000 1.461 81 M HN 0.062 nan 8.290 nan 0.000 0.514 82 M N 0.724 120.289 119.600 -0.058 0.000 2.080 82 M HA -0.191 4.290 4.480 0.002 0.000 0.260 82 M C 2.041 178.339 176.300 -0.002 0.000 1.068 82 M CA 2.027 57.311 55.300 -0.027 0.000 1.109 82 M CB -0.967 31.613 32.600 -0.033 0.000 1.342 82 M HN 0.244 nan 8.290 nan 0.000 0.405 83 E N 0.314 120.508 120.200 -0.009 0.000 2.072 83 E HA -0.149 4.202 4.350 0.002 0.000 0.191 83 E C 2.040 178.638 176.600 -0.002 0.000 0.985 83 E CA 1.327 57.724 56.400 -0.005 0.000 0.801 83 E CB -0.355 29.339 29.700 -0.010 0.000 0.750 83 E HN 0.404 nan 8.360 nan 0.000 0.452 84 M N -0.194 119.410 119.600 0.005 0.000 2.082 84 M HA -0.218 4.264 4.480 0.002 0.000 0.258 84 M C 1.997 178.312 176.300 0.025 0.000 1.069 84 M CA 2.086 57.394 55.300 0.014 0.000 1.102 84 M CB -0.115 32.514 32.600 0.047 0.000 1.336 84 M HN 0.090 nan 8.290 nan 0.000 0.404 85 S N 0.201 115.948 115.700 0.078 0.000 2.368 85 S HA -0.104 4.367 4.470 0.002 0.000 0.224 85 S C 1.766 176.426 174.600 0.099 0.000 1.029 85 S CA 1.165 59.464 58.200 0.166 0.000 0.988 85 S CB -0.424 62.906 63.200 0.216 0.000 0.838 85 S HN 0.514 nan 8.310 nan 0.000 0.462 86 R N 1.289 121.824 120.500 0.058 0.000 2.094 86 R HA -0.137 4.205 4.340 0.002 0.000 0.239 86 R C 2.480 178.770 176.300 -0.017 0.000 1.137 86 R CA 1.686 57.808 56.100 0.037 0.000 0.943 86 R CB -0.313 30.000 30.300 0.022 0.000 0.850 86 R HN 0.365 nan 8.270 nan 0.000 0.433 87 K N 0.143 120.512 120.400 -0.051 0.000 2.103 87 K HA -0.121 4.200 4.320 0.002 0.000 0.207 87 K C 2.045 178.523 176.600 -0.203 0.000 1.048 87 K CA 1.827 58.055 56.287 -0.098 0.000 0.930 87 K CB -0.007 32.442 32.500 -0.085 0.000 0.716 87 K HN -0.004 nan 8.250 nan 0.000 0.444 88 S N 0.086 115.596 115.700 -0.317 0.000 2.387 88 S HA -0.069 4.402 4.470 0.002 0.000 0.226 88 S C 1.854 175.891 174.600 -0.939 0.000 1.026 88 S CA 0.987 58.753 58.200 -0.724 0.000 0.972 88 S CB -0.056 62.574 63.200 -0.951 0.000 0.814 88 S HN 0.161 nan 8.310 nan 0.000 0.477 89 V N 2.568 122.206 119.914 -0.461 0.000 2.252 89 V HA -0.212 3.909 4.120 0.002 0.000 0.249 89 V C 2.496 178.600 176.094 0.017 0.000 1.056 89 V CA 1.772 64.098 62.300 0.042 0.000 1.022 89 V CB -0.624 31.396 31.823 0.328 0.000 0.641 89 V HN 0.472 nan 8.190 nan 0.000 0.445 90 E N 0.256 120.436 120.200 -0.034 0.000 2.118 90 E HA -0.200 4.152 4.350 0.002 0.000 0.195 90 E C 2.241 178.798 176.600 -0.070 0.000 0.992 90 E CA 1.595 57.982 56.400 -0.021 0.000 0.804 90 E CB -0.383 29.301 29.700 -0.027 0.000 0.741 90 E HN 0.624 nan 8.360 nan 0.000 0.458 91 A N 0.101 122.822 122.820 -0.165 0.000 2.072 91 A HA -0.045 4.277 4.320 0.002 0.000 0.216 91 A C 2.042 179.527 177.584 -0.165 0.000 1.156 91 A CA 0.540 52.479 52.037 -0.164 0.000 0.701 91 A CB 0.019 18.896 19.000 -0.205 0.000 0.816 91 A HN 0.289 nan 8.150 nan 0.000 0.458 92 c N -0.243 118.226 118.600 -0.217 0.000 3.000 92 c HA 0.198 4.770 4.570 0.002 0.000 0.286 92 c C 2.256 176.308 174.090 -0.063 0.000 1.343 92 c CA -0.171 56.045 56.329 -0.189 0.000 1.742 92 c CB -1.143 41.171 42.510 -0.327 0.000 2.200 92 c HN 0.772 nan 8.230 nan 0.000 0.621 93 R N 0.975 121.513 120.500 0.063 0.000 2.148 93 R HA -0.051 4.291 4.340 0.002 0.000 0.227 93 R C 0.411 176.881 176.300 0.284 0.000 1.103 93 R CA 1.526 57.802 56.100 0.292 0.000 0.983 93 R CB -0.309 30.162 30.300 0.285 0.000 0.874 93 R HN 0.323 nan 8.270 nan 0.000 0.451 94 D N 0.171 120.630 120.400 0.099 0.000 2.369 94 D HA 0.056 4.697 4.640 0.002 0.000 0.211 94 D C 1.003 177.262 176.300 -0.068 0.000 1.077 94 D CA 0.374 54.360 54.000 -0.023 0.000 0.842 94 D CB 0.514 41.290 40.800 -0.040 0.000 0.947 94 D HN 0.129 nan 8.370 nan 0.000 0.509 95 T N 0.503 115.076 114.554 0.032 0.000 2.737 95 T HA -0.198 4.154 4.350 0.002 0.000 0.269 95 T C 1.779 176.586 174.700 0.179 0.000 1.040 95 T CA 1.270 63.419 62.100 0.082 0.000 1.142 95 T CB -0.410 68.492 68.868 0.056 0.000 0.861 95 T HN 0.490 nan 8.240 nan 0.000 0.456 96 H N 1.195 120.360 119.070 0.158 0.000 2.545 96 H HA 0.110 4.667 4.556 0.002 0.000 0.282 96 H C 1.511 176.951 175.328 0.187 0.000 1.020 96 H CA 0.865 57.040 56.048 0.211 0.000 1.243 96 H CB -0.225 29.645 29.762 0.181 0.000 1.377 96 H HN 0.332 nan 8.280 nan 0.000 0.581 97 K N 0.425 120.673 120.400 -0.253 0.000 2.418 97 K HA -0.004 4.317 4.320 0.002 0.000 0.195 97 K C 1.627 178.128 176.600 -0.165 0.000 1.035 97 K CA 0.450 56.607 56.287 -0.216 0.000 1.003 97 K CB 0.316 32.647 32.500 -0.281 0.000 0.793 97 K HN 0.354 nan 8.250 nan 0.000 0.494 98 Q N -0.433 119.221 119.800 -0.243 0.000 2.451 98 Q HA 0.091 4.433 4.340 0.002 0.000 0.206 98 Q C -0.557 174.912 176.000 -0.885 0.000 0.947 98 Q CA 0.548 55.994 55.803 -0.596 0.000 0.937 98 Q CB 0.264 28.518 28.738 -0.807 0.000 1.025 98 Q HN 0.091 nan 8.270 nan 0.000 0.511 99 F N -1.593 118.366 119.950 0.015 0.000 2.576 99 F HA 0.392 4.920 4.527 0.002 0.000 0.313 99 F C 0.723 176.553 175.800 0.051 0.000 1.078 99 F CA -1.011 57.010 58.000 0.036 0.000 0.921 99 F CB 1.825 40.855 39.000 0.051 0.000 1.232 99 F HN -0.377 nan 8.300 nan 0.000 0.459 100 K N -0.490 120.035 120.400 0.209 0.000 2.350 100 K HA 0.074 4.396 4.320 0.002 0.000 0.196 100 K C 0.341 177.024 176.600 0.138 0.000 1.084 100 K CA 0.112 56.482 56.287 0.138 0.000 0.967 100 K CB 0.432 32.984 32.500 0.085 0.000 0.950 100 K HN 0.410 nan 8.250 nan 0.000 0.512 101 E N 1.173 121.459 120.200 0.144 0.000 2.313 101 E HA 0.009 4.361 4.350 0.002 0.000 0.276 101 E C 0.519 177.182 176.600 0.105 0.000 1.031 101 E CA 0.095 56.558 56.400 0.105 0.000 0.857 101 E CB 1.487 31.237 29.700 0.084 0.000 1.040 101 E HN 0.180 nan 8.360 nan 0.000 0.408 102 S N 3.029 118.782 115.700 0.089 0.000 2.368 102 S HA -0.175 4.296 4.470 0.002 0.000 0.225 102 S C 1.953 176.598 174.600 0.075 0.000 1.030 102 S CA 1.249 59.502 58.200 0.088 0.000 0.999 102 S CB -0.496 62.751 63.200 0.079 0.000 0.844 102 S HN 0.662 nan 8.310 nan 0.000 0.459 103 c N 1.702 120.338 118.600 0.059 0.000 2.446 103 c HA 0.088 4.659 4.570 0.002 0.000 0.277 103 c C 2.853 176.954 174.090 0.019 0.000 1.275 103 c CA 0.916 57.268 56.329 0.037 0.000 1.727 103 c CB -1.340 41.180 42.510 0.018 0.000 2.010 103 c HN 0.802 nan 8.230 nan 0.000 0.486 104 E N 0.823 121.023 120.200 -0.000 0.000 2.077 104 E HA -0.207 4.144 4.350 0.002 0.000 0.193 104 E C 2.289 178.823 176.600 -0.109 0.000 0.989 104 E CA 1.216 57.576 56.400 -0.067 0.000 0.800 104 E CB -0.093 29.567 29.700 -0.067 0.000 0.746 104 E HN 0.499 nan 8.360 nan 0.000 0.452 105 R N -0.254 120.261 120.500 0.026 0.000 2.096 105 R HA -0.160 4.182 4.340 0.002 0.000 0.240 105 R C 2.413 178.734 176.300 0.035 0.000 1.139 105 R CA 1.744 57.903 56.100 0.099 0.000 0.952 105 R CB -0.391 30.029 30.300 0.200 0.000 0.854 105 R HN 0.129 nan 8.270 nan 0.000 0.436 106 V N -0.135 119.801 119.914 0.037 0.000 2.307 106 V HA -0.261 3.860 4.120 0.002 0.000 0.245 106 V C 1.913 177.955 176.094 -0.086 0.000 1.045 106 V CA 1.768 64.078 62.300 0.016 0.000 1.024 106 V CB -0.689 31.173 31.823 0.065 0.000 0.651 106 V HN 0.318 nan 8.190 nan 0.000 0.449 107 Y N 1.218 121.417 120.300 -0.169 0.000 2.114 107 Y HA -0.307 4.244 4.550 0.002 0.000 0.282 107 Y C 2.737 178.473 175.900 -0.274 0.000 1.165 107 Y CA 2.105 60.073 58.100 -0.220 0.000 1.148 107 Y CB -0.263 38.073 38.460 -0.206 0.000 0.972 107 Y HN 0.213 nan 8.280 nan 0.000 0.504 108 Q N -0.511 119.087 119.800 -0.338 0.000 2.124 108 Q HA -0.149 4.193 4.340 0.002 0.000 0.202 108 Q C 2.213 177.990 176.000 -0.372 0.000 0.977 108 Q CA 2.032 57.566 55.803 -0.449 0.000 0.850 108 Q CB -0.770 27.555 28.738 -0.688 0.000 0.901 108 Q HN 0.533 nan 8.270 nan 0.000 0.429 109 T N 1.315 115.705 114.554 -0.273 0.000 2.777 109 T HA -0.086 4.266 4.350 0.002 0.000 0.266 109 T C 1.911 176.411 174.700 -0.333 0.000 1.040 109 T CA 1.401 63.360 62.100 -0.236 0.000 1.141 109 T CB -0.236 68.498 68.868 -0.222 0.000 0.868 109 T HN 0.411 nan 8.240 nan 0.000 0.444 110 A N 1.761 124.263 122.820 -0.530 0.000 1.902 110 A HA -0.129 4.193 4.320 0.002 0.000 0.217 110 A C 2.226 179.108 177.584 -1.171 0.000 1.181 110 A CA 2.023 53.597 52.037 -0.771 0.000 0.623 110 A CB -0.569 17.782 19.000 -1.082 0.000 0.818 110 A HN 0.510 nan 8.150 nan 0.000 0.443 111 K N -0.547 119.093 120.400 -1.268 0.000 2.057 111 K HA -0.202 4.119 4.320 0.002 0.000 0.207 111 K C 2.139 178.288 176.600 -0.752 0.000 1.049 111 K CA 1.647 57.182 56.287 -1.254 0.000 0.931 111 K CB -0.608 31.391 32.500 -0.836 0.000 0.714 111 K HN 0.501 nan 8.250 nan 0.000 0.440 112 c N 0.570 118.864 118.600 -0.510 0.000 2.413 112 c HA -0.128 4.443 4.570 0.002 0.000 0.276 112 c C 2.333 176.178 174.090 -0.408 0.000 1.236 112 c CA 0.836 56.954 56.329 -0.351 0.000 1.735 112 c CB -1.328 41.043 42.510 -0.232 0.000 2.031 112 c HN 0.606 nan 8.230 nan 0.000 0.474 113 F N 1.816 121.363 119.950 -0.672 0.000 2.126 113 F HA -0.171 4.358 4.527 0.002 0.000 0.299 113 F C 2.892 178.016 175.800 -1.127 0.000 1.096 113 F CA 2.133 59.659 58.000 -0.790 0.000 1.255 113 F CB -0.313 38.211 39.000 -0.793 0.000 0.997 113 F HN 0.417 nan 8.300 nan 0.000 0.479 114 S N -0.514 114.518 115.700 -1.113 0.000 2.383 114 S HA -0.193 4.279 4.470 0.002 0.000 0.227 114 S C 1.704 176.069 174.600 -0.391 0.000 1.026 114 S CA 1.424 59.111 58.200 -0.856 0.000 0.981 114 S CB -0.528 62.324 63.200 -0.581 0.000 0.818 114 S HN 0.494 nan 8.310 nan 0.000 0.472 115 E N 1.178 121.160 120.200 -0.365 0.000 2.158 115 E HA 0.017 4.369 4.350 0.002 0.000 0.191 115 E C 1.874 178.361 176.600 -0.187 0.000 0.982 115 E CA 0.796 57.072 56.400 -0.207 0.000 0.823 115 E CB -0.174 29.415 29.700 -0.185 0.000 0.766 115 E HN 0.687 nan 8.360 nan 0.000 0.468 116 N N 0.645 119.190 118.700 -0.258 0.000 2.446 116 N HA -0.018 4.723 4.740 0.002 0.000 0.179 116 N C -0.022 175.367 175.510 -0.202 0.000 1.054 116 N CA 0.350 53.261 53.050 -0.232 0.000 0.905 116 N CB 0.152 38.459 38.487 -0.301 0.000 0.973 116 N HN 0.012 nan 8.380 nan 0.000 0.448 117 A N 1.138 123.829 122.820 -0.215 0.000 2.553 117 A HA -0.033 4.288 4.320 0.002 0.000 0.258 117 A C 0.372 177.936 177.584 -0.033 0.000 1.069 117 A CA 0.290 52.270 52.037 -0.095 0.000 0.767 117 A CB -0.113 18.882 19.000 -0.009 0.000 0.997 117 A HN 0.579 nan 8.150 nan 0.000 0.512 118 D N 1.879 122.266 120.400 -0.021 0.000 2.319 118 D HA 0.333 4.974 4.640 0.002 0.000 0.230 118 D C 0.616 176.930 176.300 0.023 0.000 1.094 118 D CA 0.707 54.703 54.000 -0.007 0.000 0.856 118 D CB 0.035 40.823 40.800 -0.020 0.000 0.915 118 D HN 0.597 nan 8.370 nan 0.000 0.517 119 G N -0.905 107.927 108.800 0.054 0.000 2.911 119 G HA2 0.340 4.302 3.960 0.002 0.000 0.299 119 G HA3 0.340 4.302 3.960 0.002 0.000 0.299 119 G C -1.240 173.738 174.900 0.130 0.000 1.283 119 G CA -0.951 44.195 45.100 0.076 0.000 0.805 119 G HN 0.068 nan 8.290 nan 0.000 0.548 120 Q N -0.208 119.673 119.800 0.134 0.000 2.311 120 Q HA 0.355 4.696 4.340 0.002 0.000 0.272 120 Q C -1.264 174.899 176.000 0.272 0.000 1.012 120 Q CA 0.253 56.164 55.803 0.180 0.000 0.891 120 Q CB 1.463 30.283 28.738 0.137 0.000 1.201 120 Q HN 0.375 nan 8.270 nan 0.000 0.391 121 F N 2.958 123.000 119.950 0.154 0.000 2.469 121 F HA 0.523 5.052 4.527 0.002 0.000 0.332 121 F C -0.840 175.126 175.800 0.276 0.000 1.103 121 F CA -0.930 57.195 58.000 0.209 0.000 0.979 121 F CB 1.088 40.209 39.000 0.200 0.000 1.137 121 F HN 0.412 nan 8.300 nan 0.000 0.463 122 M N 6.432 125.819 119.600 -0.354 0.000 2.326 122 M HA 0.228 4.709 4.480 0.002 0.000 0.306 122 M C -1.433 174.688 176.300 -0.298 0.000 1.054 122 M CA -0.486 54.721 55.300 -0.154 0.000 0.922 122 M CB 2.258 34.883 32.600 0.042 0.000 1.632 122 M HN 0.614 nan 8.290 nan 0.000 0.436 123 W N 4.623 125.815 121.300 -0.180 0.000 2.520 123 W HA 0.483 5.145 4.660 0.002 0.000 0.323 123 W C -2.847 173.665 176.519 -0.012 0.000 1.062 123 W CA -1.633 55.680 57.345 -0.053 0.000 1.215 123 W CB 1.790 31.392 29.460 0.238 0.000 1.340 123 W HN 0.365 nan 8.180 nan 0.000 0.516 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.949 63.100 -0.252 0.000 0.800 124 P CB 0.000 31.440 31.700 -0.434 0.000 0.726