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 3ota_1_I DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.013 0.000 1.274 0 A CA 0.000 52.045 52.037 0.014 0.000 0.836 0 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 V N 3.611 123.536 119.914 0.019 0.000 3.523 3 V HA 0.451 4.571 4.120 -0.001 0.000 0.255 3 V C 0.745 176.845 176.094 0.011 0.000 1.226 3 V CA 1.035 63.342 62.300 0.013 0.000 1.092 3 V CB 1.058 32.889 31.823 0.013 0.000 0.817 3 V HN 0.861 nan 8.190 nan 0.000 0.458 4 G N 0.002 108.811 108.800 0.014 0.000 2.732 4 G HA2 0.566 4.525 3.960 -0.001 0.000 0.296 4 G HA3 0.566 4.525 3.960 -0.001 0.000 0.296 4 G C -2.380 172.526 174.900 0.009 0.000 1.448 4 G CA -0.406 44.699 45.100 0.009 0.000 0.911 4 G HN 0.000 nan 8.290 nan 0.000 0.528 5 L N 0.947 122.170 121.223 -0.001 0.000 2.431 5 L HA 0.953 5.293 4.340 -0.001 0.000 0.266 5 L C -0.016 176.844 176.870 -0.017 0.000 0.978 5 L CA -0.261 54.576 54.840 -0.005 0.000 0.822 5 L CB 2.158 44.214 42.059 -0.006 0.000 1.310 5 L HN 1.100 nan 8.230 nan 0.000 0.409 6 G N 1.321 110.107 108.800 -0.024 0.000 2.682 6 G HA2 0.622 4.582 3.960 -0.001 0.000 0.300 6 G HA3 0.622 4.582 3.960 -0.001 0.000 0.300 6 G C -1.580 173.296 174.900 -0.040 0.000 1.391 6 G CA -0.406 44.669 45.100 -0.041 0.000 0.990 6 G HN 0.668 nan 8.290 nan 0.000 0.501 7 T N -0.293 114.238 114.554 -0.038 0.000 2.900 7 T HA 0.652 5.002 4.350 -0.001 0.000 0.303 7 T C -2.040 172.646 174.700 -0.023 0.000 1.142 7 T CA -0.440 61.644 62.100 -0.027 0.000 1.007 7 T CB 2.295 71.153 68.868 -0.017 0.000 1.156 7 T HN 0.668 nan 8.240 nan 0.000 0.490 8 D N 1.516 121.911 120.400 -0.007 0.000 2.803 8 D HA 0.534 5.174 4.640 -0.001 0.000 0.218 8 D C -1.583 174.749 176.300 0.054 0.000 1.245 8 D CA -0.463 53.548 54.000 0.019 0.000 0.821 8 D CB 1.550 42.351 40.800 0.002 0.000 1.626 8 D HN 0.576 nan 8.370 nan 0.000 0.487 9 I N 2.007 122.626 120.570 0.082 0.000 2.545 9 I HA 0.844 5.013 4.170 -0.001 0.000 0.292 9 I C -1.538 174.693 176.117 0.189 0.000 1.040 9 I CA -0.625 60.742 61.300 0.112 0.000 1.068 9 I CB 1.498 39.523 38.000 0.043 0.000 1.251 9 I HN 0.538 nan 8.210 nan 0.000 0.424 10 A N 6.035 128.999 122.820 0.241 0.000 2.374 10 A HA 0.444 4.763 4.320 -0.001 0.000 0.305 10 A C -0.887 176.849 177.584 0.253 0.000 1.053 10 A CA -0.591 51.596 52.037 0.249 0.000 0.726 10 A CB 1.300 20.465 19.000 0.276 0.000 1.229 10 A HN 0.776 nan 8.150 nan 0.000 0.431 11 E N 2.719 123.035 120.200 0.194 0.000 2.180 11 E HA 0.279 4.629 4.350 -0.001 0.000 0.283 11 E C 0.311 176.896 176.600 -0.025 0.000 1.061 11 E CA -0.334 56.109 56.400 0.071 0.000 0.861 11 E CB 0.369 30.112 29.700 0.071 0.000 1.056 11 E HN 0.623 nan 8.360 nan 0.000 0.407 12 I N 3.950 124.478 120.570 -0.070 0.000 2.226 12 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 12 I C 2.192 178.288 176.117 -0.034 0.000 1.100 12 I CA 1.108 62.388 61.300 -0.033 0.000 1.374 12 I CB -0.159 37.817 38.000 -0.040 0.000 1.057 12 I HN 0.683 nan 8.210 nan 0.000 0.413 13 E N 0.797 120.967 120.200 -0.049 0.000 2.160 13 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 13 E C 2.327 178.901 176.600 -0.042 0.000 0.991 13 E CA 1.038 57.419 56.400 -0.031 0.000 0.810 13 E CB 0.104 29.791 29.700 -0.021 0.000 0.742 13 E HN 0.355 nan 8.360 nan 0.000 0.466 14 R N -0.399 120.066 120.500 -0.058 0.000 2.092 14 R HA -0.097 4.243 4.340 -0.001 0.000 0.231 14 R C 2.352 178.578 176.300 -0.123 0.000 1.119 14 R CA 1.194 57.241 56.100 -0.088 0.000 0.970 14 R CB -0.141 30.107 30.300 -0.087 0.000 0.864 14 R HN 0.106 nan 8.270 nan 0.000 0.440 15 V N 1.340 121.201 119.914 -0.087 0.000 2.358 15 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 15 V C 1.993 178.111 176.094 0.040 0.000 1.047 15 V CA 1.774 64.063 62.300 -0.018 0.000 1.035 15 V CB -0.431 31.412 31.823 0.034 0.000 0.658 15 V HN 0.342 nan 8.190 nan 0.000 0.452 16 E N 0.128 120.344 120.200 0.027 0.000 2.058 16 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 16 E C 2.314 178.918 176.600 0.006 0.000 0.997 16 E CA 1.344 57.767 56.400 0.038 0.000 0.801 16 E CB -0.194 29.519 29.700 0.022 0.000 0.746 16 E HN 0.556 nan 8.360 nan 0.000 0.450 17 K N 0.396 120.775 120.400 -0.036 0.000 2.097 17 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 17 K C 2.186 178.731 176.600 -0.092 0.000 1.049 17 K CA 1.057 57.311 56.287 -0.056 0.000 0.933 17 K CB -0.131 32.328 32.500 -0.068 0.000 0.717 17 K HN 0.061 nan 8.250 nan 0.000 0.442 18 A N 1.298 124.015 122.820 -0.171 0.000 1.930 18 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 18 A C 2.085 179.586 177.584 -0.138 0.000 1.175 18 A CA 1.159 52.998 52.037 -0.331 0.000 0.627 18 A CB -0.518 17.964 19.000 -0.863 0.000 0.815 18 A HN 0.157 nan 8.150 nan 0.000 0.443 19 L N -0.893 120.360 121.223 0.051 0.000 2.141 19 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 19 L C 2.972 179.899 176.870 0.096 0.000 1.094 19 L CA 0.899 55.847 54.840 0.180 0.000 0.763 19 L CB -0.389 41.816 42.059 0.244 0.000 0.908 19 L HN 0.433 nan 8.230 nan 0.000 0.437 20 A N -0.139 122.706 122.820 0.043 0.000 2.067 20 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 20 A C 2.329 179.920 177.584 0.012 0.000 1.158 20 A CA 1.165 53.217 52.037 0.025 0.000 0.661 20 A CB -0.265 18.740 19.000 0.007 0.000 0.801 20 A HN 0.352 nan 8.150 nan 0.000 0.452 21 R N -1.517 118.980 120.500 -0.006 0.000 2.103 21 R HA 0.151 4.491 4.340 -0.001 0.000 0.212 21 R C 1.555 177.859 176.300 0.007 0.000 1.107 21 R CA 1.289 57.381 56.100 -0.014 0.000 1.025 21 R CB 0.017 30.288 30.300 -0.048 0.000 0.929 21 R HN 0.379 nan 8.270 nan 0.000 0.456 22 S N -0.633 115.079 115.700 0.020 0.000 2.578 22 S HA 0.234 4.703 4.470 -0.001 0.000 0.228 22 S C 0.856 175.529 174.600 0.122 0.000 1.022 22 S CA 0.189 58.425 58.200 0.059 0.000 0.967 22 S CB 1.257 64.485 63.200 0.046 0.000 0.914 22 S HN 0.599 nan 8.310 nan 0.000 0.515 23 G N 3.153 112.042 108.800 0.149 0.000 2.685 23 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.329 23 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.329 23 G C 0.698 175.724 174.900 0.210 0.000 1.271 23 G CA 0.972 46.184 45.100 0.186 0.000 1.003 23 G HN 0.395 nan 8.290 nan 0.000 0.549 24 E N 1.282 121.588 120.200 0.177 0.000 2.153 24 E HA -0.091 4.258 4.350 -0.001 0.000 0.194 24 E C 2.437 179.105 176.600 0.113 0.000 0.988 24 E CA 1.207 57.706 56.400 0.166 0.000 0.811 24 E CB -0.414 29.385 29.700 0.164 0.000 0.746 24 E HN 0.507 nan 8.360 nan 0.000 0.466 25 N N 0.390 119.163 118.700 0.121 0.000 2.166 25 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 25 N C 1.611 177.209 175.510 0.147 0.000 1.019 25 N CA 0.673 53.791 53.050 0.114 0.000 0.856 25 N CB -0.382 38.168 38.487 0.104 0.000 0.993 25 N HN 0.162 nan 8.380 nan 0.000 0.426 26 F N 1.662 121.611 119.950 -0.002 0.000 2.118 26 F HA 0.145 4.672 4.527 -0.001 0.000 0.293 26 F C 2.227 177.974 175.800 -0.088 0.000 1.102 26 F CA 0.991 58.968 58.000 -0.038 0.000 1.247 26 F CB -0.828 38.148 39.000 -0.040 0.000 1.017 26 F HN -0.002 nan 8.300 nan 0.000 0.475 27 A N 0.635 123.261 122.820 -0.324 0.000 1.917 27 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 27 A C 2.424 179.755 177.584 -0.421 0.000 1.182 27 A CA 2.049 53.726 52.037 -0.601 0.000 0.633 27 A CB -0.954 17.670 19.000 -0.627 0.000 0.819 27 A HN 0.481 nan 8.150 nan 0.000 0.448 28 R N -0.779 119.615 120.500 -0.177 0.000 2.148 28 R HA -0.013 4.326 4.340 -0.001 0.000 0.223 28 R C 2.293 178.634 176.300 0.068 0.000 1.088 28 R CA 0.945 57.023 56.100 -0.037 0.000 0.985 28 R CB -0.138 30.185 30.300 0.037 0.000 0.880 28 R HN 0.546 nan 8.270 nan 0.000 0.451 29 R N -0.222 120.251 120.500 -0.045 0.000 2.115 29 R HA -0.041 4.298 4.340 -0.001 0.000 0.230 29 R C 1.710 177.918 176.300 -0.154 0.000 1.111 29 R CA 0.887 56.950 56.100 -0.062 0.000 0.976 29 R CB 0.037 30.314 30.300 -0.039 0.000 0.870 29 R HN 0.207 nan 8.270 nan 0.000 0.445 30 I N 0.374 120.755 120.570 -0.315 0.000 2.731 30 I HA 0.058 4.227 4.170 -0.001 0.000 0.260 30 I C 0.944 177.027 176.117 -0.056 0.000 1.138 30 I CA 0.698 61.735 61.300 -0.438 0.000 1.461 30 I CB -0.394 37.218 38.000 -0.646 0.000 1.128 30 I HN 0.004 nan 8.210 nan 0.000 0.438 31 L N 1.147 122.338 121.223 -0.054 0.000 2.325 31 L HA 0.330 4.669 4.340 -0.001 0.000 0.278 31 L C 0.690 177.542 176.870 -0.030 0.000 1.023 31 L CA -0.595 54.233 54.840 -0.020 0.000 0.811 31 L CB 1.567 43.527 42.059 -0.165 0.000 1.249 31 L HN 0.130 nan 8.230 nan 0.000 0.431 32 T N -3.186 111.328 114.554 -0.067 0.000 2.813 32 T HA 0.057 4.406 4.350 -0.001 0.000 0.297 32 T C 0.729 175.329 174.700 -0.166 0.000 1.036 32 T CA -0.680 61.277 62.100 -0.238 0.000 1.044 32 T CB 0.939 69.735 68.868 -0.121 0.000 0.993 32 T HN 0.517 nan 8.240 nan 0.000 0.535 33 D N 0.568 120.865 120.400 -0.173 0.000 2.158 33 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 33 D C 2.204 178.477 176.300 -0.045 0.000 0.995 33 D CA 1.645 55.593 54.000 -0.086 0.000 0.846 33 D CB -0.562 40.200 40.800 -0.063 0.000 0.941 33 D HN 0.633 nan 8.370 nan 0.000 0.456 34 S N 0.266 115.944 115.700 -0.037 0.000 2.368 34 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 34 S C 1.745 176.358 174.600 0.022 0.000 1.030 34 S CA 1.138 59.338 58.200 -0.001 0.000 0.999 34 S CB -0.061 63.142 63.200 0.005 0.000 0.844 34 S HN 0.227 nan 8.310 nan 0.000 0.459 35 E N 0.494 120.710 120.200 0.027 0.000 2.204 35 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 35 E C 2.030 178.652 176.600 0.037 0.000 0.989 35 E CA 0.898 57.351 56.400 0.089 0.000 0.824 35 E CB -0.223 29.545 29.700 0.112 0.000 0.756 35 E HN 0.496 nan 8.360 nan 0.000 0.477 36 L N 1.048 122.231 121.223 -0.067 0.000 2.191 36 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 36 L C 2.160 178.873 176.870 -0.261 0.000 1.103 36 L CA 1.103 55.812 54.840 -0.219 0.000 0.769 36 L CB -0.283 41.640 42.059 -0.227 0.000 0.908 36 L HN 0.165 nan 8.230 nan 0.000 0.438 37 E N -0.341 119.819 120.200 -0.066 0.000 2.077 37 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 37 E C 2.181 178.763 176.600 -0.030 0.000 0.989 37 E CA 1.152 57.556 56.400 0.006 0.000 0.800 37 E CB -0.095 29.627 29.700 0.037 0.000 0.746 37 E HN 0.601 nan 8.360 nan 0.000 0.452 38 Q N -0.008 119.781 119.800 -0.018 0.000 2.079 38 Q HA -0.144 4.196 4.340 -0.001 0.000 0.200 38 Q C 2.086 177.866 176.000 -0.365 0.000 0.974 38 Q CA 1.059 56.844 55.803 -0.031 0.000 0.840 38 Q CB -0.238 28.625 28.738 0.208 0.000 0.898 38 Q HN 0.247 nan 8.270 nan 0.000 0.430 39 F N 1.251 120.752 119.950 -0.748 0.000 2.095 39 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 39 F C 1.848 177.306 175.800 -0.570 0.000 1.104 39 F CA 1.936 59.250 58.000 -1.144 0.000 1.232 39 F CB -0.324 38.201 39.000 -0.791 0.000 0.987 39 F HN 0.111 nan 8.300 nan 0.000 0.475 40 H N -0.773 118.083 119.070 -0.358 0.000 2.456 40 H HA 0.012 4.568 4.556 -0.001 0.000 0.296 40 H C 2.224 177.359 175.328 -0.321 0.000 1.079 40 H CA 0.607 56.440 56.048 -0.357 0.000 1.322 40 H CB -0.176 29.510 29.762 -0.127 0.000 1.388 40 H HN 0.381 nan 8.280 nan 0.000 0.538 41 A N 0.491 123.222 122.820 -0.148 0.000 2.119 41 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 41 A C 1.405 178.893 177.584 -0.160 0.000 1.152 41 A CA 0.157 52.123 52.037 -0.118 0.000 0.708 41 A CB -0.029 18.932 19.000 -0.065 0.000 0.805 41 A HN 0.250 nan 8.150 nan 0.000 0.460 42 S N -0.473 115.059 115.700 -0.280 0.000 2.572 42 S HA 0.199 4.668 4.470 -0.001 0.000 0.279 42 S C 0.767 175.257 174.600 -0.184 0.000 1.341 42 S CA -0.146 57.921 58.200 -0.222 0.000 1.043 42 S CB 0.531 63.537 63.200 -0.324 0.000 0.887 42 S HN 0.437 nan 8.310 nan 0.000 0.516 43 K N 2.088 122.430 120.400 -0.096 0.000 2.358 43 K HA 0.181 4.500 4.320 -0.001 0.000 0.197 43 K C 0.060 176.629 176.600 -0.052 0.000 1.025 43 K CA 0.179 56.420 56.287 -0.077 0.000 1.104 43 K CB 0.371 32.842 32.500 -0.048 0.000 0.855 43 K HN 0.589 nan 8.250 nan 0.000 0.531 44 Q N 0.493 120.274 119.800 -0.032 0.000 2.928 44 Q HA 0.150 4.490 4.340 -0.001 0.000 0.353 44 Q C 0.091 176.124 176.000 0.054 0.000 0.870 44 Q CA -0.122 55.691 55.803 0.015 0.000 0.963 44 Q CB 1.193 29.958 28.738 0.046 0.000 1.419 44 Q HN 0.172 nan 8.270 nan 0.000 0.396 45 Q N -0.155 119.625 119.800 -0.034 0.000 2.124 45 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 45 Q C 1.919 178.094 176.000 0.292 0.000 0.977 45 Q CA 1.584 57.366 55.803 -0.035 0.000 0.850 45 Q CB 0.069 28.550 28.738 -0.429 0.000 0.901 45 Q HN 0.654 nan 8.270 nan 0.000 0.429 46 G N 1.075 109.993 108.800 0.197 0.000 2.418 46 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 46 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 46 G C 1.365 176.380 174.900 0.192 0.000 1.158 46 G CA 0.521 45.742 45.100 0.202 0.000 0.771 46 G HN 0.215 nan 8.290 nan 0.000 0.545 47 R N -0.801 119.796 120.500 0.161 0.000 2.090 47 R HA 0.075 4.415 4.340 -0.001 0.000 0.228 47 R C 2.306 178.719 176.300 0.190 0.000 1.110 47 R CA 0.921 57.100 56.100 0.132 0.000 0.973 47 R CB -0.602 29.749 30.300 0.085 0.000 0.869 47 R HN 0.418 nan 8.270 nan 0.000 0.440 48 F N 1.650 121.664 119.950 0.108 0.000 2.065 48 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 48 F C 2.090 177.984 175.800 0.157 0.000 1.112 48 F CA 1.405 59.491 58.000 0.143 0.000 1.212 48 F CB -0.170 38.941 39.000 0.186 0.000 0.975 48 F HN -0.046 nan 8.300 nan 0.000 0.476 49 L N 0.683 122.227 121.223 0.535 0.000 2.093 49 L HA 0.005 4.345 4.340 -0.001 0.000 0.208 49 L C 2.459 179.424 176.870 0.159 0.000 1.085 49 L CA 1.876 56.893 54.840 0.295 0.000 0.755 49 L CB -1.398 40.764 42.059 0.171 0.000 0.904 49 L HN 0.201 nan 8.230 nan 0.000 0.435 50 A N -0.643 122.268 122.820 0.152 0.000 1.908 50 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 50 A C 2.357 180.031 177.584 0.151 0.000 1.181 50 A CA 2.013 54.129 52.037 0.131 0.000 0.627 50 A CB -0.475 18.582 19.000 0.094 0.000 0.818 50 A HN 0.493 nan 8.150 nan 0.000 0.445 51 K N -0.985 119.462 120.400 0.078 0.000 2.057 51 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 51 K C 2.295 178.900 176.600 0.009 0.000 1.050 51 K CA 1.069 57.373 56.287 0.027 0.000 0.935 51 K CB -0.153 32.322 32.500 -0.042 0.000 0.715 51 K HN 0.243 nan 8.250 nan 0.000 0.439 52 R N 0.284 120.769 120.500 -0.026 0.000 2.081 52 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 52 R C 2.155 178.486 176.300 0.051 0.000 1.131 52 R CA 1.134 57.222 56.100 -0.020 0.000 0.960 52 R CB -0.826 29.459 30.300 -0.025 0.000 0.856 52 R HN 0.232 nan 8.270 nan 0.000 0.436 53 F N 1.569 121.490 119.950 -0.048 0.000 2.095 53 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 53 F C 2.324 178.154 175.800 0.050 0.000 1.104 53 F CA 1.700 59.688 58.000 -0.020 0.000 1.232 53 F CB -0.306 38.678 39.000 -0.027 0.000 0.987 53 F HN 0.056 nan 8.300 nan 0.000 0.475 54 A N 0.161 123.101 122.820 0.199 0.000 1.930 54 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 54 A C 2.366 179.923 177.584 -0.044 0.000 1.175 54 A CA 1.641 53.732 52.037 0.090 0.000 0.627 54 A CB -1.525 17.555 19.000 0.133 0.000 0.815 54 A HN 0.500 nan 8.150 nan 0.000 0.443 55 A N -0.062 122.729 122.820 -0.049 0.000 1.902 55 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 55 A C 2.124 179.579 177.584 -0.214 0.000 1.181 55 A CA 1.782 53.757 52.037 -0.102 0.000 0.623 55 A CB -0.390 18.563 19.000 -0.079 0.000 0.818 55 A HN 0.543 nan 8.150 nan 0.000 0.443 56 K N -0.427 119.834 120.400 -0.233 0.000 2.103 56 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 56 K C 1.931 178.168 176.600 -0.605 0.000 1.052 56 K CA 1.236 57.244 56.287 -0.465 0.000 0.945 56 K CB -0.142 32.298 32.500 -0.099 0.000 0.722 56 K HN 0.567 nan 8.250 nan 0.000 0.443 57 E N 0.854 120.819 120.200 -0.391 0.000 2.077 57 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 57 E C 2.123 178.549 176.600 -0.290 0.000 0.989 57 E CA 1.020 57.200 56.400 -0.366 0.000 0.800 57 E CB -0.091 29.422 29.700 -0.311 0.000 0.746 57 E HN 0.297 nan 8.360 nan 0.000 0.452 58 A N 1.688 124.371 122.820 -0.230 0.000 1.902 58 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 58 A C 2.424 179.884 177.584 -0.207 0.000 1.181 58 A CA 1.830 53.767 52.037 -0.166 0.000 0.623 58 A CB -0.611 18.322 19.000 -0.111 0.000 0.818 58 A HN 0.292 nan 8.150 nan 0.000 0.443 59 A N 0.284 122.905 122.820 -0.332 0.000 1.902 59 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 59 A C 2.524 179.934 177.584 -0.291 0.000 1.181 59 A CA 2.416 54.250 52.037 -0.339 0.000 0.623 59 A CB -1.000 17.667 19.000 -0.556 0.000 0.818 59 A HN 1.061 nan 8.150 nan 0.000 0.443 60 S N -0.134 115.288 115.700 -0.464 0.000 2.402 60 S HA -0.154 4.316 4.470 -0.001 0.000 0.229 60 S C 1.807 176.349 174.600 -0.096 0.000 1.021 60 S CA 1.463 59.552 58.200 -0.185 0.000 0.974 60 S CB -0.321 62.718 63.200 -0.270 0.000 0.800 60 S HN 0.618 nan 8.310 nan 0.000 0.484 61 K N 1.433 121.757 120.400 -0.126 0.000 2.103 61 K HA 0.223 4.542 4.320 -0.001 0.000 0.204 61 K C 2.548 179.121 176.600 -0.045 0.000 1.052 61 K CA 0.928 57.170 56.287 -0.074 0.000 0.945 61 K CB -0.478 31.978 32.500 -0.074 0.000 0.722 61 K HN 0.472 nan 8.250 nan 0.000 0.443 62 A N 1.431 124.223 122.820 -0.048 0.000 1.972 62 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 62 A C 2.036 179.621 177.584 0.003 0.000 1.169 62 A CA 1.231 53.258 52.037 -0.018 0.000 0.635 62 A CB -0.552 18.439 19.000 -0.015 0.000 0.810 62 A HN 0.171 nan 8.150 nan 0.000 0.446 63 L N -1.852 119.381 121.223 0.017 0.000 2.291 63 L HA 0.074 4.414 4.340 -0.001 0.000 0.214 63 L C 1.904 178.781 176.870 0.012 0.000 1.120 63 L CA 0.816 55.676 54.840 0.033 0.000 0.799 63 L CB -0.195 41.911 42.059 0.078 0.000 0.925 63 L HN 0.620 nan 8.230 nan 0.000 0.446 64 G N -0.715 108.084 108.800 -0.001 0.000 2.176 64 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.232 64 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.232 64 G C 0.851 175.745 174.900 -0.012 0.000 0.986 64 G CA 0.630 45.725 45.100 -0.008 0.000 0.643 64 G HN 0.350 nan 8.290 nan 0.000 0.522 65 T N -1.931 112.616 114.554 -0.011 0.000 3.000 65 T HA 0.520 4.870 4.350 -0.001 0.000 0.248 65 T C 2.147 176.827 174.700 -0.033 0.000 1.034 65 T CA 1.460 63.550 62.100 -0.017 0.000 1.060 65 T CB 0.717 69.579 68.868 -0.012 0.000 0.983 65 T HN 2.283 nan 8.240 nan 0.000 0.482 66 G N 2.266 111.038 108.800 -0.046 0.000 2.697 66 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.240 66 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.240 66 G C -0.293 174.542 174.900 -0.107 0.000 1.346 66 G CA -0.328 44.721 45.100 -0.085 0.000 0.887 66 G HN 0.492 nan 8.290 nan 0.000 0.569 67 I N 2.361 122.825 120.570 -0.177 0.000 2.270 67 I HA 0.528 4.697 4.170 -0.001 0.000 0.300 67 I C 1.103 177.147 176.117 -0.122 0.000 1.186 67 I CA 1.226 62.388 61.300 -0.230 0.000 1.431 67 I CB -1.336 36.395 38.000 -0.449 0.000 1.485 67 I HN 1.348 nan 8.210 nan 0.000 0.650 68 A N 4.800 127.572 122.820 -0.080 0.000 2.483 68 A HA 0.524 4.844 4.320 -0.001 0.000 0.294 68 A C -0.286 177.274 177.584 -0.040 0.000 1.077 68 A CA -0.468 51.539 52.037 -0.049 0.000 0.633 68 A CB 0.848 19.826 19.000 -0.036 0.000 1.318 68 A HN 0.323 nan 8.150 nan 0.000 0.455 69 Q N -1.190 118.592 119.800 -0.029 0.000 2.453 69 Q HA -0.237 4.103 4.340 -0.001 0.000 0.294 69 Q C 1.136 177.117 176.000 -0.032 0.000 1.295 69 Q CA 2.317 58.105 55.803 -0.026 0.000 0.853 69 Q CB -2.170 26.554 28.738 -0.023 0.000 1.193 69 Q HN 2.810 nan 8.270 nan 0.000 0.461 70 G N -2.393 106.386 108.800 -0.035 0.000 2.225 70 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.254 70 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.254 70 G C 0.240 175.103 174.900 -0.061 0.000 0.988 70 G CA 0.105 45.180 45.100 -0.041 0.000 0.625 70 G HN 0.426 nan 8.290 nan 0.000 0.527 71 V N 2.627 122.502 119.914 -0.066 0.000 2.488 71 V HA 0.604 4.724 4.120 -0.001 0.000 0.277 71 V C 0.958 176.994 176.094 -0.097 0.000 1.046 71 V CA 0.622 62.867 62.300 -0.091 0.000 0.986 71 V CB 1.012 32.806 31.823 -0.048 0.000 0.989 71 V HN 0.842 nan 8.190 nan 0.000 0.475 72 T N 1.164 115.648 114.554 -0.116 0.000 2.926 72 T HA 0.515 4.865 4.350 -0.001 0.000 0.289 72 T C 0.701 175.381 174.700 -0.033 0.000 1.054 72 T CA -0.524 61.510 62.100 -0.110 0.000 1.015 72 T CB 1.137 69.953 68.868 -0.087 0.000 1.167 72 T HN 0.177 nan 8.240 nan 0.000 0.526 73 F N 0.183 120.152 119.950 0.033 0.000 2.216 73 F HA -0.056 4.471 4.527 -0.001 0.000 0.300 73 F C 2.473 178.412 175.800 0.231 0.000 1.085 73 F CA 1.251 59.340 58.000 0.149 0.000 1.326 73 F CB -0.360 38.643 39.000 0.006 0.000 1.027 73 F HN 0.631 nan 8.300 nan 0.000 0.497 74 H N -0.572 118.619 119.070 0.202 0.000 2.545 74 H HA -0.072 4.484 4.556 -0.001 0.000 0.282 74 H C 1.266 176.574 175.328 -0.034 0.000 1.020 74 H CA 0.805 56.903 56.048 0.082 0.000 1.243 74 H CB -0.673 29.114 29.762 0.042 0.000 1.377 74 H HN 0.232 nan 8.280 nan 0.000 0.581 75 D N -0.280 120.077 120.400 -0.072 0.000 2.363 75 D HA -0.012 4.627 4.640 -0.001 0.000 0.226 75 D C -0.309 175.626 176.300 -0.608 0.000 1.020 75 D CA 0.405 54.155 54.000 -0.417 0.000 0.892 75 D CB -0.070 40.321 40.800 -0.682 0.000 0.900 75 D HN 0.200 nan 8.370 nan 0.000 0.531 76 F N -0.187 119.788 119.950 0.042 0.000 2.507 76 F HA 0.377 4.904 4.527 -0.000 0.000 0.325 76 F C 0.363 176.183 175.800 0.033 0.000 1.116 76 F CA -0.804 57.208 58.000 0.021 0.000 0.930 76 F CB 2.034 41.042 39.000 0.013 0.000 1.146 76 F HN -0.486 nan 8.300 nan 0.000 0.447 77 T N 4.449 119.100 114.554 0.162 0.000 2.812 77 T HA 0.592 4.942 4.350 -0.001 0.000 0.282 77 T C -0.606 174.132 174.700 0.064 0.000 0.990 77 T CA -0.406 61.753 62.100 0.098 0.000 0.960 77 T CB 1.192 70.090 68.868 0.049 0.000 0.948 77 T HN 0.175 nan 8.240 nan 0.000 0.438 78 I N 3.599 124.193 120.570 0.040 0.000 2.336 78 I HA 0.496 4.665 4.170 -0.001 0.000 0.292 78 I C 0.713 176.799 176.117 -0.051 0.000 0.991 78 I CA 0.183 61.458 61.300 -0.042 0.000 1.227 78 I CB 1.441 39.393 38.000 -0.080 0.000 1.366 78 I HN 0.774 nan 8.210 nan 0.000 0.466 79 S N 4.281 119.904 115.700 -0.129 0.000 2.851 79 S HA 0.769 5.239 4.470 -0.001 0.000 0.317 79 S C -0.913 173.504 174.600 -0.304 0.000 1.144 79 S CA -0.787 57.376 58.200 -0.061 0.000 0.862 79 S CB 1.633 64.842 63.200 0.014 0.000 1.259 79 S HN 0.549 nan 8.310 nan 0.000 0.564 80 H N 0.104 119.184 119.070 0.018 0.000 2.851 80 H HA 0.569 5.124 4.556 -0.001 0.000 0.372 80 H C -1.034 174.303 175.328 0.015 0.000 1.158 80 H CA -0.505 55.551 56.048 0.013 0.000 1.159 80 H CB 1.230 31.001 29.762 0.014 0.000 1.757 80 H HN 0.820 nan 8.280 nan 0.000 0.546 81 D N 0.202 120.674 120.400 0.119 0.000 2.447 81 D HA 0.047 4.686 4.640 -0.001 0.000 0.265 81 D C 1.053 177.402 176.300 0.080 0.000 1.250 81 D CA -0.747 53.299 54.000 0.077 0.000 1.046 81 D CB 0.799 41.627 40.800 0.047 0.000 1.095 81 D HN 0.696 nan 8.370 nan 0.000 0.555 82 K N -0.976 119.456 120.400 0.052 0.000 2.283 82 K HA -0.085 4.234 4.320 -0.001 0.000 0.202 82 K C 1.257 177.879 176.600 0.038 0.000 1.048 82 K CA 0.713 57.024 56.287 0.041 0.000 0.948 82 K CB -0.239 32.279 32.500 0.030 0.000 0.742 82 K HN 0.155 nan 8.250 nan 0.000 0.458 83 L N 0.320 121.569 121.223 0.043 0.000 2.592 83 L HA 0.262 4.601 4.340 -0.001 0.000 0.227 83 L C 1.291 178.188 176.870 0.046 0.000 1.127 83 L CA 1.262 56.124 54.840 0.037 0.000 0.884 83 L CB 0.128 42.208 42.059 0.034 0.000 1.065 83 L HN 0.622 nan 8.230 nan 0.000 0.457 84 G N -0.671 108.171 108.800 0.071 0.000 2.176 84 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.232 84 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.232 84 G C 0.628 175.639 174.900 0.184 0.000 0.986 84 G CA 0.205 45.362 45.100 0.095 0.000 0.643 84 G HN 0.333 nan 8.290 nan 0.000 0.522 85 K N 1.986 122.463 120.400 0.128 0.000 2.412 85 K HA 0.369 4.689 4.320 -0.001 0.000 0.281 85 K C -1.954 174.684 176.600 0.063 0.000 1.027 85 K CA -1.223 55.121 56.287 0.096 0.000 0.989 85 K CB 0.855 33.388 32.500 0.054 0.000 0.935 85 K HN 0.146 nan 8.250 nan 0.000 0.475 86 P HA 0.127 nan 4.420 nan 0.000 0.275 86 P C -0.988 176.199 177.300 -0.187 0.000 1.227 86 P CA -0.077 62.852 63.100 -0.285 0.000 0.781 86 P CB 0.778 32.357 31.700 -0.202 0.000 0.906 87 L N 2.736 123.818 121.223 -0.236 0.000 2.386 87 L HA 0.501 4.841 4.340 -0.001 0.000 0.271 87 L C -0.276 176.531 176.870 -0.104 0.000 0.993 87 L CA -1.171 53.594 54.840 -0.124 0.000 0.819 87 L CB 2.141 44.149 42.059 -0.086 0.000 1.294 87 L HN 0.224 nan 8.230 nan 0.000 0.414 88 L N 4.118 125.303 121.223 -0.062 0.000 2.305 88 L HA 0.632 4.972 4.340 -0.001 0.000 0.284 88 L C -0.941 175.929 176.870 0.001 0.000 1.013 88 L CA -0.047 54.784 54.840 -0.015 0.000 0.819 88 L CB 1.319 43.380 42.059 0.004 0.000 1.227 88 L HN 0.342 nan 8.230 nan 0.000 0.417 89 I N 5.654 126.236 120.570 0.020 0.000 2.433 89 I HA 0.437 4.607 4.170 -0.001 0.000 0.292 89 I C -0.425 175.700 176.117 0.012 0.000 1.001 89 I CA -0.308 60.996 61.300 0.007 0.000 1.119 89 I CB 1.614 39.611 38.000 -0.004 0.000 1.289 89 I HN 0.423 nan 8.210 nan 0.000 0.438 90 L N 5.063 126.273 121.223 -0.022 0.000 2.360 90 L HA 0.782 5.122 4.340 -0.001 0.000 0.271 90 L C 0.288 177.091 176.870 -0.112 0.000 1.057 90 L CA -0.305 54.479 54.840 -0.093 0.000 0.803 90 L CB 1.589 43.593 42.059 -0.090 0.000 1.207 90 L HN 0.852 nan 8.230 nan 0.000 0.445 91 S N -0.077 115.518 115.700 -0.175 0.000 2.705 91 S HA 0.866 5.336 4.470 -0.001 0.000 0.280 91 S C 0.078 174.583 174.600 -0.158 0.000 1.174 91 S CA -0.212 57.911 58.200 -0.129 0.000 0.823 91 S CB 1.385 64.531 63.200 -0.090 0.000 1.162 91 S HN 1.135 nan 8.310 nan 0.000 0.487 92 G N 1.408 110.144 108.800 -0.106 0.000 2.594 92 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.297 92 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.297 92 G C 0.721 175.553 174.900 -0.112 0.000 1.273 92 G CA 1.288 46.330 45.100 -0.097 0.000 0.974 92 G HN 1.196 nan 8.290 nan 0.000 0.552 93 Q N 0.289 120.019 119.800 -0.117 0.000 2.170 93 Q HA 0.226 4.566 4.340 -0.001 0.000 0.203 93 Q C 2.963 178.885 176.000 -0.130 0.000 0.976 93 Q CA 3.120 58.861 55.803 -0.104 0.000 0.858 93 Q CB -0.820 27.865 28.738 -0.087 0.000 0.907 93 Q HN 1.375 nan 8.270 nan 0.000 0.433 94 A N 0.345 123.034 122.820 -0.219 0.000 1.908 94 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 94 A C 2.303 179.795 177.584 -0.153 0.000 1.181 94 A CA 2.011 53.901 52.037 -0.246 0.000 0.627 94 A CB -1.227 17.417 19.000 -0.594 0.000 0.818 94 A HN 0.541 nan 8.150 nan 0.000 0.445 95 A N -0.421 122.308 122.820 -0.152 0.000 1.898 95 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 95 A C 1.978 179.522 177.584 -0.066 0.000 1.181 95 A CA 2.110 54.090 52.037 -0.095 0.000 0.620 95 A CB -0.464 18.482 19.000 -0.089 0.000 0.819 95 A HN 0.549 nan 8.150 nan 0.000 0.442 96 E N 0.408 120.569 120.200 -0.066 0.000 2.077 96 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 96 E C 1.814 178.391 176.600 -0.039 0.000 0.989 96 E CA 1.391 57.763 56.400 -0.047 0.000 0.800 96 E CB -0.462 29.212 29.700 -0.045 0.000 0.746 96 E HN 0.589 nan 8.360 nan 0.000 0.452 97 L N -0.098 121.100 121.223 -0.043 0.000 2.017 97 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 97 L C 2.572 179.429 176.870 -0.021 0.000 1.073 97 L CA 1.176 55.998 54.840 -0.029 0.000 0.745 97 L CB -0.700 41.342 42.059 -0.027 0.000 0.894 97 L HN 0.232 nan 8.230 nan 0.000 0.432 98 A N 0.299 123.105 122.820 -0.024 0.000 1.908 98 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 98 A C 2.534 180.109 177.584 -0.016 0.000 1.181 98 A CA 2.232 54.260 52.037 -0.015 0.000 0.627 98 A CB -0.751 18.239 19.000 -0.017 0.000 0.818 98 A HN 0.549 nan 8.150 nan 0.000 0.445 99 S N -0.638 115.049 115.700 -0.022 0.000 2.402 99 S HA -0.220 4.250 4.470 -0.001 0.000 0.229 99 S C 1.928 176.519 174.600 -0.015 0.000 1.021 99 S CA 1.314 59.503 58.200 -0.019 0.000 0.974 99 S CB -0.523 62.663 63.200 -0.022 0.000 0.800 99 S HN 0.680 nan 8.310 nan 0.000 0.484 100 Q N 0.754 120.545 119.800 -0.016 0.000 2.124 100 Q HA 0.128 4.467 4.340 -0.001 0.000 0.202 100 Q C 1.954 177.949 176.000 -0.009 0.000 0.977 100 Q CA 1.300 57.096 55.803 -0.012 0.000 0.850 100 Q CB -0.406 28.324 28.738 -0.014 0.000 0.901 100 Q HN 0.559 nan 8.270 nan 0.000 0.429 101 L N 0.442 121.660 121.223 -0.008 0.000 2.599 101 L HA -0.029 4.311 4.340 -0.001 0.000 0.230 101 L C 0.170 177.038 176.870 -0.003 0.000 1.141 101 L CA 0.225 55.062 54.840 -0.004 0.000 0.877 101 L CB -0.082 41.976 42.059 -0.001 0.000 1.009 101 L HN 0.287 nan 8.230 nan 0.000 0.447 102 Q N -0.962 118.835 119.800 -0.005 0.000 2.494 102 Q HA -0.171 4.168 4.340 -0.001 0.000 0.272 102 Q C -0.133 175.865 176.000 -0.003 0.000 1.145 102 Q CA -0.015 55.785 55.803 -0.005 0.000 0.943 102 Q CB -2.128 26.608 28.738 -0.003 0.000 1.338 102 Q HN 0.242 nan 8.270 nan 0.000 0.492 103 V N 1.642 121.553 119.914 -0.005 0.000 2.493 103 V HA -0.088 4.031 4.120 -0.001 0.000 0.292 103 V C 1.595 177.682 176.094 -0.012 0.000 1.016 103 V CA 1.699 63.996 62.300 -0.005 0.000 1.097 103 V CB 0.795 32.615 31.823 -0.005 0.000 0.947 103 V HN 0.476 nan 8.190 nan 0.000 0.479 104 E N 3.216 123.409 120.200 -0.011 0.000 2.485 104 E HA 0.162 4.512 4.350 -0.001 0.000 0.213 104 E C 0.102 176.679 176.600 -0.037 0.000 0.923 104 E CA -0.301 56.088 56.400 -0.018 0.000 1.054 104 E CB 0.537 30.233 29.700 -0.007 0.000 1.077 104 E HN 0.691 nan 8.360 nan 0.000 0.509 105 N N 0.713 119.385 118.700 -0.048 0.000 2.310 105 N HA 0.448 5.188 4.740 -0.001 0.000 0.292 105 N C -1.607 173.774 175.510 -0.216 0.000 1.049 105 N CA -0.455 52.513 53.050 -0.136 0.000 0.849 105 N CB 2.456 40.900 38.487 -0.072 0.000 1.532 105 N HN 0.029 nan 8.380 nan 0.000 0.479 106 I N 2.206 122.568 120.570 -0.347 0.000 2.436 106 I HA 0.334 4.503 4.170 -0.001 0.000 0.289 106 I C -0.749 175.104 176.117 -0.440 0.000 1.010 106 I CA -0.722 60.418 61.300 -0.266 0.000 1.098 106 I CB 1.202 39.130 38.000 -0.119 0.000 1.266 106 I HN 0.396 nan 8.210 nan 0.000 0.434 107 H N 6.321 125.386 119.070 -0.008 0.000 2.489 107 H HA 0.607 5.162 4.556 -0.001 0.000 0.343 107 H C -1.199 174.116 175.328 -0.021 0.000 1.086 107 H CA -0.801 55.239 56.048 -0.014 0.000 1.198 107 H CB 3.045 32.801 29.762 -0.011 0.000 1.490 107 H HN 0.337 nan 8.280 nan 0.000 0.504 108 L N 1.674 122.941 121.223 0.072 0.000 2.431 108 L HA 0.523 4.863 4.340 -0.001 0.000 0.266 108 L C -0.872 176.008 176.870 0.017 0.000 0.978 108 L CA -0.256 54.594 54.840 0.018 0.000 0.822 108 L CB 2.311 44.353 42.059 -0.028 0.000 1.310 108 L HN 0.520 nan 8.230 nan 0.000 0.409 109 S N 4.537 120.242 115.700 0.009 0.000 2.548 109 S HA 0.860 5.329 4.470 -0.001 0.000 0.286 109 S C -1.100 173.503 174.600 0.004 0.000 1.098 109 S CA -0.534 57.672 58.200 0.010 0.000 0.930 109 S CB 1.028 64.237 63.200 0.015 0.000 1.070 109 S HN 0.589 nan 8.310 nan 0.000 0.480 110 I N 2.236 122.813 120.570 0.011 0.000 2.730 110 I HA 0.598 4.768 4.170 -0.001 0.000 0.298 110 I C -0.464 175.669 176.117 0.026 0.000 1.089 110 I CA -0.523 60.786 61.300 0.015 0.000 1.041 110 I CB 2.367 40.374 38.000 0.011 0.000 1.235 110 I HN 0.570 nan 8.210 nan 0.000 0.423 111 S N 3.405 119.125 115.700 0.033 0.000 2.541 111 S HA 0.637 5.106 4.470 -0.001 0.000 0.271 111 S C -2.120 172.511 174.600 0.052 0.000 1.133 111 S CA -0.644 57.579 58.200 0.038 0.000 0.876 111 S CB 1.523 64.745 63.200 0.037 0.000 1.105 111 S HN 0.737 nan 8.310 nan 0.000 0.470 112 D N 1.880 122.310 120.400 0.050 0.000 2.645 112 D HA 0.573 5.212 4.640 -0.001 0.000 0.228 112 D C -0.397 175.937 176.300 0.057 0.000 1.148 112 D CA -0.525 53.514 54.000 0.064 0.000 0.860 112 D CB 1.305 42.137 40.800 0.054 0.000 1.548 112 D HN 0.402 nan 8.370 nan 0.000 0.460 113 E N 0.104 120.349 120.200 0.076 0.000 2.586 113 E HA 0.356 4.705 4.350 -0.001 0.000 0.232 113 E C 1.250 177.846 176.600 -0.007 0.000 0.854 113 E CA -0.747 55.684 56.400 0.053 0.000 0.938 113 E CB 1.412 31.171 29.700 0.097 0.000 1.518 113 E HN 0.380 nan 8.360 nan 0.000 0.400 114 R N 0.027 120.488 120.500 -0.064 0.000 2.096 114 R HA -0.146 4.193 4.340 -0.001 0.000 0.240 114 R C 1.815 177.864 176.300 -0.418 0.000 1.139 114 R CA 1.532 57.472 56.100 -0.266 0.000 0.952 114 R CB -0.152 29.919 30.300 -0.381 0.000 0.854 114 R HN 0.424 nan 8.270 nan 0.000 0.436 115 H N -2.743 116.255 119.070 -0.121 0.000 2.885 115 H HA 0.185 4.741 4.556 0.000 0.000 0.260 115 H C -0.208 174.756 175.328 -0.607 0.000 0.985 115 H CA 0.273 56.088 56.048 -0.387 0.000 1.210 115 H CB 0.704 30.130 29.762 -0.560 0.000 1.466 115 H HN 0.089 nan 8.280 nan 0.000 0.493 116 Y N 0.111 120.482 120.300 0.119 0.000 2.462 116 Y HA 0.583 5.133 4.550 -0.000 0.000 0.346 116 Y C 0.061 175.999 175.900 0.063 0.000 0.976 116 Y CA -1.002 57.151 58.100 0.088 0.000 1.044 116 Y CB 1.902 40.411 38.460 0.082 0.000 1.230 116 Y HN 0.004 nan 8.280 nan 0.000 0.455 120 T N 0.700 115.247 114.554 -0.013 0.000 2.893 120 T HA 0.685 5.035 4.350 -0.001 0.000 0.293 120 T C -1.046 173.646 174.700 -0.013 0.000 1.027 120 T CA -0.493 61.598 62.100 -0.015 0.000 0.988 120 T CB 1.704 70.568 68.868 -0.007 0.000 1.043 120 T HN 1.064 nan 8.240 nan 0.000 0.461 121 V N 3.474 123.378 119.914 -0.016 0.000 2.709 121 V HA 0.599 4.719 4.120 -0.001 0.000 0.308 121 V C -0.823 175.283 176.094 0.018 0.000 1.062 121 V CA -0.773 61.525 62.300 -0.003 0.000 0.901 121 V CB 1.902 33.703 31.823 -0.038 0.000 1.003 121 V HN 0.782 nan 8.190 nan 0.000 0.425 122 I N 5.182 125.790 120.570 0.063 0.000 2.498 122 I HA 0.510 4.679 4.170 -0.001 0.000 0.290 122 I C -0.896 175.286 176.117 0.108 0.000 1.032 122 I CA -0.521 60.826 61.300 0.078 0.000 1.073 122 I CB 1.987 40.037 38.000 0.084 0.000 1.251 122 I HN 0.317 nan 8.210 nan 0.000 0.426 123 L N 5.745 127.010 121.223 0.069 0.000 2.329 123 L HA 0.594 4.933 4.340 -0.001 0.000 0.279 123 L C -0.367 176.541 176.870 0.064 0.000 1.014 123 L CA -0.480 54.393 54.840 0.055 0.000 0.814 123 L CB 1.824 43.901 42.059 0.030 0.000 1.257 123 L HN 0.591 nan 8.230 nan 0.000 0.424 124 E N 2.797 123.036 120.200 0.065 0.000 2.248 124 E HA 0.432 4.782 4.350 -0.001 0.000 0.267 124 E C -1.073 175.549 176.600 0.036 0.000 0.877 124 E CA -0.794 55.645 56.400 0.066 0.000 0.759 124 E CB 2.419 32.194 29.700 0.124 0.000 1.182 124 E HN 0.614 nan 8.360 nan 0.000 0.418 125 R N 0.000 120.516 120.500 0.027 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 125 R CA 0.000 56.109 56.100 0.016 0.000 0.921 125 R CB 0.000 30.306 30.300 0.010 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535