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_M 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 0.000 177.587 177.584 0.006 0.000 1.274 0 A CA 0.000 52.039 52.037 0.003 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 V N 3.729 123.654 119.914 0.019 0.000 2.825 3 V HA 0.383 4.503 4.120 0.000 0.000 0.246 3 V C 0.918 177.019 176.094 0.011 0.000 1.068 3 V CA 1.314 63.622 62.300 0.013 0.000 1.088 3 V CB 0.668 32.500 31.823 0.015 0.000 0.733 3 V HN 0.859 nan 8.190 nan 0.000 0.468 4 G N -0.330 108.479 108.800 0.015 0.000 2.703 4 G HA2 0.574 4.535 3.960 0.000 0.000 0.294 4 G HA3 0.574 4.535 3.960 0.000 0.000 0.294 4 G C -2.349 172.556 174.900 0.008 0.000 1.451 4 G CA -0.414 44.691 45.100 0.008 0.000 0.869 4 G HN 0.034 nan 8.290 nan 0.000 0.516 5 L N 0.656 121.877 121.223 -0.003 0.000 2.431 5 L HA 0.953 5.294 4.340 0.000 0.000 0.266 5 L C -0.047 176.811 176.870 -0.021 0.000 0.978 5 L CA -0.160 54.676 54.840 -0.008 0.000 0.822 5 L CB 2.171 44.225 42.059 -0.008 0.000 1.310 5 L HN 1.148 nan 8.230 nan 0.000 0.409 6 G N 1.146 109.928 108.800 -0.030 0.000 2.667 6 G HA2 0.632 4.592 3.960 0.000 0.000 0.298 6 G HA3 0.632 4.592 3.960 0.000 0.000 0.298 6 G C -1.623 173.249 174.900 -0.046 0.000 1.377 6 G CA -0.394 44.677 45.100 -0.049 0.000 0.964 6 G HN 0.681 nan 8.290 nan 0.000 0.493 7 T N -0.484 114.043 114.554 -0.046 0.000 2.900 7 T HA 0.640 4.990 4.350 0.000 0.000 0.303 7 T C -2.075 172.605 174.700 -0.033 0.000 1.142 7 T CA -0.453 61.627 62.100 -0.034 0.000 1.007 7 T CB 2.302 71.157 68.868 -0.021 0.000 1.156 7 T HN 0.668 nan 8.240 nan 0.000 0.490 8 D N 1.496 121.887 120.400 -0.016 0.000 2.717 8 D HA 0.572 5.212 4.640 0.000 0.000 0.223 8 D C -1.545 174.783 176.300 0.047 0.000 1.240 8 D CA -0.474 53.531 54.000 0.008 0.000 0.801 8 D CB 1.670 42.461 40.800 -0.015 0.000 1.556 8 D HN 0.596 nan 8.370 nan 0.000 0.462 9 I N 1.875 122.491 120.570 0.076 0.000 2.608 9 I HA 0.852 5.022 4.170 0.000 0.000 0.295 9 I C -1.571 174.660 176.117 0.191 0.000 1.049 9 I CA -0.596 60.769 61.300 0.108 0.000 1.063 9 I CB 1.513 39.536 38.000 0.037 0.000 1.248 9 I HN 0.533 nan 8.210 nan 0.000 0.424 10 A N 5.855 128.826 122.820 0.252 0.000 2.393 10 A HA 0.472 4.792 4.320 0.000 0.000 0.306 10 A C -1.019 176.732 177.584 0.277 0.000 1.050 10 A CA -0.601 51.599 52.037 0.272 0.000 0.724 10 A CB 1.419 20.608 19.000 0.314 0.000 1.248 10 A HN 0.771 nan 8.150 nan 0.000 0.424 11 E N 2.421 122.745 120.200 0.207 0.000 2.180 11 E HA 0.321 4.671 4.350 0.000 0.000 0.283 11 E C 0.270 176.856 176.600 -0.023 0.000 1.061 11 E CA -0.366 56.079 56.400 0.075 0.000 0.861 11 E CB 0.444 30.192 29.700 0.080 0.000 1.056 11 E HN 0.607 nan 8.360 nan 0.000 0.407 12 I N 4.011 124.535 120.570 -0.076 0.000 2.226 12 I HA -0.241 3.929 4.170 0.000 0.000 0.245 12 I C 2.309 178.402 176.117 -0.041 0.000 1.100 12 I CA 1.045 62.322 61.300 -0.038 0.000 1.374 12 I CB -0.190 37.781 38.000 -0.048 0.000 1.057 12 I HN 0.707 nan 8.210 nan 0.000 0.413 13 E N 1.375 121.541 120.200 -0.057 0.000 2.118 13 E HA -0.246 4.104 4.350 0.000 0.000 0.195 13 E C 2.338 178.904 176.600 -0.055 0.000 0.992 13 E CA 1.164 57.540 56.400 -0.041 0.000 0.804 13 E CB 0.077 29.762 29.700 -0.025 0.000 0.741 13 E HN 0.403 nan 8.360 nan 0.000 0.458 14 R N -0.087 120.373 120.500 -0.067 0.000 2.096 14 R HA -0.104 4.236 4.340 0.000 0.000 0.235 14 R C 2.435 178.647 176.300 -0.146 0.000 1.127 14 R CA 1.331 57.371 56.100 -0.100 0.000 0.968 14 R CB -0.200 30.045 30.300 -0.092 0.000 0.861 14 R HN 0.142 nan 8.270 nan 0.000 0.440 15 V N 1.297 121.148 119.914 -0.105 0.000 2.358 15 V HA -0.194 3.926 4.120 0.000 0.000 0.246 15 V C 1.995 178.074 176.094 -0.026 0.000 1.047 15 V CA 1.702 63.966 62.300 -0.060 0.000 1.035 15 V CB -0.407 31.434 31.823 0.029 0.000 0.658 15 V HN 0.325 nan 8.190 nan 0.000 0.452 16 E N 0.111 120.303 120.200 -0.013 0.000 2.077 16 E HA -0.236 4.114 4.350 0.000 0.000 0.193 16 E C 2.302 178.878 176.600 -0.040 0.000 0.989 16 E CA 1.244 57.645 56.400 0.003 0.000 0.800 16 E CB -0.150 29.550 29.700 0.000 0.000 0.746 16 E HN 0.556 nan 8.360 nan 0.000 0.452 17 K N 0.467 120.818 120.400 -0.081 0.000 2.057 17 K HA -0.128 4.192 4.320 0.000 0.000 0.207 17 K C 2.198 178.700 176.600 -0.163 0.000 1.049 17 K CA 1.109 57.335 56.287 -0.102 0.000 0.931 17 K CB -0.147 32.292 32.500 -0.100 0.000 0.714 17 K HN 0.053 nan 8.250 nan 0.000 0.440 18 A N 1.341 123.985 122.820 -0.294 0.000 1.902 18 A HA -0.145 4.175 4.320 0.000 0.000 0.217 18 A C 2.108 179.486 177.584 -0.343 0.000 1.181 18 A CA 1.288 53.002 52.037 -0.538 0.000 0.623 18 A CB -0.613 17.621 19.000 -1.276 0.000 0.818 18 A HN 0.166 nan 8.150 nan 0.000 0.443 19 L N -0.894 120.253 121.223 -0.126 0.000 2.056 19 L HA -0.172 4.168 4.340 0.000 0.000 0.207 19 L C 3.056 179.953 176.870 0.044 0.000 1.078 19 L CA 0.963 55.856 54.840 0.088 0.000 0.749 19 L CB -0.495 41.682 42.059 0.197 0.000 0.901 19 L HN 0.437 nan 8.230 nan 0.000 0.433 20 A N -0.590 122.228 122.820 -0.003 0.000 2.019 20 A HA -0.187 4.133 4.320 0.000 0.000 0.219 20 A C 2.446 180.022 177.584 -0.014 0.000 1.164 20 A CA 1.364 53.397 52.037 -0.006 0.000 0.644 20 A CB -0.363 18.625 19.000 -0.020 0.000 0.805 20 A HN 0.269 nan 8.150 nan 0.000 0.449 21 R N -1.128 119.348 120.500 -0.040 0.000 2.074 21 R HA 0.094 4.434 4.340 0.000 0.000 0.218 21 R C 1.354 177.648 176.300 -0.010 0.000 1.137 21 R CA 1.494 57.570 56.100 -0.039 0.000 0.998 21 R CB -0.055 30.197 30.300 -0.080 0.000 0.895 21 R HN 0.481 nan 8.270 nan 0.000 0.442 22 S N -0.762 114.937 115.700 -0.001 0.000 2.578 22 S HA 0.212 4.682 4.470 0.000 0.000 0.228 22 S C 0.809 175.481 174.600 0.120 0.000 1.022 22 S CA 0.244 58.477 58.200 0.055 0.000 0.967 22 S CB 1.276 64.513 63.200 0.062 0.000 0.914 22 S HN 0.630 nan 8.310 nan 0.000 0.515 23 G N 2.887 111.769 108.800 0.136 0.000 2.684 23 G HA2 -0.471 3.489 3.960 0.000 0.000 0.332 23 G HA3 -0.471 3.489 3.960 0.000 0.000 0.332 23 G C 0.809 175.841 174.900 0.221 0.000 1.306 23 G CA 1.212 46.422 45.100 0.184 0.000 1.002 23 G HN 0.449 nan 8.290 nan 0.000 0.545 24 E N 0.629 120.943 120.200 0.190 0.000 2.160 24 E HA -0.130 4.220 4.350 0.000 0.000 0.195 24 E C 2.348 179.019 176.600 0.119 0.000 0.991 24 E CA 2.042 58.551 56.400 0.182 0.000 0.810 24 E CB -0.337 29.465 29.700 0.170 0.000 0.742 24 E HN 0.455 nan 8.360 nan 0.000 0.466 25 N N -0.538 118.235 118.700 0.122 0.000 2.166 25 N HA -0.158 4.582 4.740 0.000 0.000 0.186 25 N C 1.478 177.064 175.510 0.127 0.000 1.019 25 N CA 1.149 54.264 53.050 0.108 0.000 0.856 25 N CB -0.418 38.132 38.487 0.104 0.000 0.993 25 N HN 0.272 nan 8.380 nan 0.000 0.426 26 F N 1.370 121.322 119.950 0.002 0.000 2.149 26 F HA 0.152 4.679 4.527 0.000 0.000 0.294 26 F C 2.155 177.908 175.800 -0.077 0.000 1.095 26 F CA 0.973 58.954 58.000 -0.031 0.000 1.276 26 F CB -0.536 38.445 39.000 -0.032 0.000 1.023 26 F HN -0.003 nan 8.300 nan 0.000 0.480 27 A N 0.913 123.596 122.820 -0.227 0.000 1.902 27 A HA -0.187 4.133 4.320 0.000 0.000 0.217 27 A C 2.318 179.666 177.584 -0.394 0.000 1.181 27 A CA 1.671 53.405 52.037 -0.505 0.000 0.623 27 A CB -0.759 17.865 19.000 -0.627 0.000 0.818 27 A HN 0.457 nan 8.150 nan 0.000 0.443 28 R N -0.827 119.567 120.500 -0.177 0.000 2.237 28 R HA -0.026 4.314 4.340 0.000 0.000 0.219 28 R C 2.219 178.563 176.300 0.074 0.000 1.080 28 R CA 0.968 57.041 56.100 -0.045 0.000 0.995 28 R CB -0.189 30.125 30.300 0.023 0.000 0.875 28 R HN 0.518 nan 8.270 nan 0.000 0.462 29 R N 0.031 120.480 120.500 -0.086 0.000 2.115 29 R HA -0.030 4.310 4.340 0.000 0.000 0.230 29 R C 1.775 177.966 176.300 -0.181 0.000 1.111 29 R CA 0.930 56.961 56.100 -0.115 0.000 0.976 29 R CB 0.024 30.236 30.300 -0.146 0.000 0.870 29 R HN 0.119 nan 8.270 nan 0.000 0.445 30 I N 0.255 120.635 120.570 -0.317 0.000 2.927 30 I HA 0.071 4.241 4.170 0.000 0.000 0.268 30 I C 0.893 176.994 176.117 -0.026 0.000 1.153 30 I CA 0.651 61.719 61.300 -0.386 0.000 1.459 30 I CB -0.401 37.243 38.000 -0.592 0.000 1.149 30 I HN 0.010 nan 8.210 nan 0.000 0.443 31 L N 1.123 122.318 121.223 -0.047 0.000 2.334 31 L HA 0.322 4.663 4.340 0.000 0.000 0.275 31 L C 0.709 177.536 176.870 -0.073 0.000 1.036 31 L CA -0.559 54.262 54.840 -0.031 0.000 0.807 31 L CB 1.574 43.534 42.059 -0.166 0.000 1.231 31 L HN 0.141 nan 8.230 nan 0.000 0.438 32 T N -3.224 111.268 114.554 -0.104 0.000 2.828 32 T HA 0.071 4.421 4.350 0.000 0.000 0.290 32 T C 0.715 175.307 174.700 -0.180 0.000 1.019 32 T CA -0.697 61.243 62.100 -0.268 0.000 1.031 32 T CB 0.958 69.739 68.868 -0.145 0.000 1.001 32 T HN 0.507 nan 8.240 nan 0.000 0.531 33 D N 0.816 121.108 120.400 -0.179 0.000 2.190 33 D HA -0.087 4.553 4.640 0.000 0.000 0.200 33 D C 2.286 178.556 176.300 -0.051 0.000 0.992 33 D CA 1.321 55.265 54.000 -0.094 0.000 0.854 33 D CB -0.420 40.339 40.800 -0.068 0.000 0.936 33 D HN 0.576 nan 8.370 nan 0.000 0.462 34 S N 0.349 116.025 115.700 -0.040 0.000 2.383 34 S HA -0.106 4.364 4.470 0.000 0.000 0.227 34 S C 1.756 176.368 174.600 0.021 0.000 1.026 34 S CA 0.743 58.941 58.200 -0.003 0.000 0.981 34 S CB -0.056 63.146 63.200 0.003 0.000 0.818 34 S HN 0.383 nan 8.310 nan 0.000 0.472 35 E N 0.997 121.211 120.200 0.023 0.000 2.208 35 E HA 0.027 4.377 4.350 0.000 0.000 0.193 35 E C 1.822 178.452 176.600 0.050 0.000 0.988 35 E CA 0.406 56.863 56.400 0.094 0.000 0.828 35 E CB -0.228 29.544 29.700 0.119 0.000 0.763 35 E HN 0.400 nan 8.360 nan 0.000 0.478 36 L N 1.094 122.275 121.223 -0.070 0.000 2.127 36 L HA -0.227 4.113 4.340 0.000 0.000 0.211 36 L C 2.591 179.286 176.870 -0.291 0.000 1.089 36 L CA 1.198 55.896 54.840 -0.237 0.000 0.757 36 L CB -0.286 41.624 42.059 -0.248 0.000 0.899 36 L HN 0.206 nan 8.230 nan 0.000 0.434 37 E N 0.045 120.198 120.200 -0.078 0.000 2.051 37 E HA -0.269 4.081 4.350 0.000 0.000 0.192 37 E C 2.149 178.741 176.600 -0.013 0.000 0.991 37 E CA 1.373 57.776 56.400 0.006 0.000 0.799 37 E CB 0.083 29.808 29.700 0.042 0.000 0.748 37 E HN 0.551 nan 8.360 nan 0.000 0.449 38 Q N -0.392 119.411 119.800 0.006 0.000 2.119 38 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 38 Q C 1.966 177.779 176.000 -0.311 0.000 0.972 38 Q CA 1.363 57.167 55.803 0.002 0.000 0.847 38 Q CB -0.298 28.579 28.738 0.232 0.000 0.903 38 Q HN 0.309 nan 8.270 nan 0.000 0.433 39 F N 1.175 120.721 119.950 -0.672 0.000 2.095 39 F HA -0.248 4.279 4.527 0.000 0.000 0.298 39 F C 1.836 177.316 175.800 -0.534 0.000 1.104 39 F CA 1.956 59.304 58.000 -1.087 0.000 1.232 39 F CB -0.345 38.230 39.000 -0.708 0.000 0.987 39 F HN 0.114 nan 8.300 nan 0.000 0.475 40 H N -0.752 118.127 119.070 -0.317 0.000 2.421 40 H HA -0.052 4.504 4.556 0.000 0.000 0.298 40 H C 2.272 177.420 175.328 -0.299 0.000 1.087 40 H CA 0.643 56.503 56.048 -0.314 0.000 1.330 40 H CB -0.218 29.488 29.762 -0.094 0.000 1.388 40 H HN 0.390 nan 8.280 nan 0.000 0.526 41 A N 0.555 123.298 122.820 -0.127 0.000 2.066 41 A HA -0.050 4.270 4.320 0.000 0.000 0.218 41 A C 1.488 178.978 177.584 -0.156 0.000 1.157 41 A CA 0.313 52.285 52.037 -0.108 0.000 0.670 41 A CB -0.100 18.866 19.000 -0.056 0.000 0.804 41 A HN 0.264 nan 8.150 nan 0.000 0.453 42 S N -0.502 115.032 115.700 -0.277 0.000 2.572 42 S HA 0.213 4.683 4.470 0.000 0.000 0.279 42 S C 0.705 175.190 174.600 -0.192 0.000 1.341 42 S CA -0.187 57.879 58.200 -0.223 0.000 1.043 42 S CB 0.499 63.503 63.200 -0.327 0.000 0.887 42 S HN 0.434 nan 8.310 nan 0.000 0.516 43 K N 1.654 121.992 120.400 -0.103 0.000 2.373 43 K HA 0.119 4.439 4.320 0.000 0.000 0.202 43 K C 0.121 176.687 176.600 -0.058 0.000 1.025 43 K CA -0.023 56.214 56.287 -0.084 0.000 1.115 43 K CB 0.317 32.785 32.500 -0.053 0.000 0.858 43 K HN 0.725 nan 8.250 nan 0.000 0.525 44 Q N -0.139 119.637 119.800 -0.039 0.000 3.048 44 Q HA 0.206 4.546 4.340 0.000 0.000 0.337 44 Q C 0.046 176.074 176.000 0.046 0.000 0.845 44 Q CA -0.246 55.561 55.803 0.007 0.000 0.942 44 Q CB 0.700 29.460 28.738 0.036 0.000 1.454 44 Q HN 0.026 nan 8.270 nan 0.000 0.392 45 Q N 0.705 120.478 119.800 -0.046 0.000 2.170 45 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 45 Q C 1.829 177.996 176.000 0.279 0.000 0.976 45 Q CA 1.876 57.649 55.803 -0.051 0.000 0.858 45 Q CB 0.065 28.534 28.738 -0.449 0.000 0.907 45 Q HN 0.780 nan 8.270 nan 0.000 0.433 46 G N 1.027 109.940 108.800 0.189 0.000 2.402 46 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 46 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 46 G C 1.348 176.365 174.900 0.194 0.000 1.162 46 G CA 0.450 45.670 45.100 0.199 0.000 0.777 46 G HN 0.206 nan 8.290 nan 0.000 0.539 47 R N -0.710 119.885 120.500 0.159 0.000 2.075 47 R HA 0.025 4.365 4.340 0.000 0.000 0.232 47 R C 2.321 178.742 176.300 0.200 0.000 1.126 47 R CA 1.118 57.299 56.100 0.136 0.000 0.963 47 R CB -0.667 29.686 30.300 0.089 0.000 0.858 47 R HN 0.417 nan 8.270 nan 0.000 0.435 48 F N 1.622 121.641 119.950 0.115 0.000 2.065 48 F HA -0.272 4.255 4.527 0.000 0.000 0.298 48 F C 2.108 178.017 175.800 0.182 0.000 1.112 48 F CA 1.407 59.500 58.000 0.155 0.000 1.212 48 F CB -0.179 38.934 39.000 0.188 0.000 0.975 48 F HN -0.040 nan 8.300 nan 0.000 0.476 49 L N 0.667 122.233 121.223 0.572 0.000 2.093 49 L HA 0.014 4.354 4.340 0.000 0.000 0.208 49 L C 2.433 179.422 176.870 0.198 0.000 1.085 49 L CA 1.897 56.953 54.840 0.359 0.000 0.755 49 L CB -1.393 40.842 42.059 0.292 0.000 0.904 49 L HN 0.193 nan 8.230 nan 0.000 0.435 50 A N -0.639 122.290 122.820 0.182 0.000 1.902 50 A HA -0.235 4.085 4.320 0.000 0.000 0.217 50 A C 2.346 180.029 177.584 0.165 0.000 1.181 50 A CA 1.905 54.034 52.037 0.154 0.000 0.623 50 A CB -0.475 18.591 19.000 0.109 0.000 0.818 50 A HN 0.483 nan 8.150 nan 0.000 0.443 51 K N -0.907 119.548 120.400 0.092 0.000 2.057 51 K HA -0.121 4.199 4.320 0.000 0.000 0.207 51 K C 2.259 178.869 176.600 0.016 0.000 1.049 51 K CA 1.232 57.541 56.287 0.037 0.000 0.931 51 K CB -0.150 32.331 32.500 -0.031 0.000 0.714 51 K HN 0.222 nan 8.250 nan 0.000 0.440 52 R N 0.242 120.734 120.500 -0.012 0.000 2.092 52 R HA -0.092 4.248 4.340 0.000 0.000 0.231 52 R C 2.101 178.434 176.300 0.054 0.000 1.119 52 R CA 1.082 57.174 56.100 -0.014 0.000 0.970 52 R CB -0.930 29.358 30.300 -0.019 0.000 0.864 52 R HN 0.233 nan 8.270 nan 0.000 0.440 53 F N 1.571 121.494 119.950 -0.045 0.000 2.095 53 F HA -0.191 4.336 4.527 0.000 0.000 0.298 53 F C 2.269 178.098 175.800 0.048 0.000 1.104 53 F CA 1.629 59.608 58.000 -0.034 0.000 1.232 53 F CB -0.398 38.576 39.000 -0.044 0.000 0.987 53 F HN 0.066 nan 8.300 nan 0.000 0.475 54 A N 0.345 123.266 122.820 0.169 0.000 1.877 54 A HA -0.105 4.215 4.320 0.000 0.000 0.216 54 A C 2.404 179.953 177.584 -0.059 0.000 1.186 54 A CA 1.952 54.027 52.037 0.063 0.000 0.620 54 A CB -1.622 17.447 19.000 0.116 0.000 0.822 54 A HN 0.523 nan 8.150 nan 0.000 0.443 55 A N -0.185 122.605 122.820 -0.051 0.000 1.902 55 A HA -0.183 4.137 4.320 0.000 0.000 0.217 55 A C 2.127 179.595 177.584 -0.192 0.000 1.181 55 A CA 1.874 53.855 52.037 -0.094 0.000 0.623 55 A CB -0.431 18.527 19.000 -0.069 0.000 0.818 55 A HN 0.564 nan 8.150 nan 0.000 0.443 56 K N -0.435 119.847 120.400 -0.197 0.000 2.103 56 K HA -0.085 4.235 4.320 0.000 0.000 0.204 56 K C 1.943 178.197 176.600 -0.577 0.000 1.052 56 K CA 1.266 57.325 56.287 -0.380 0.000 0.945 56 K CB -0.143 32.351 32.500 -0.011 0.000 0.722 56 K HN 0.572 nan 8.250 nan 0.000 0.443 57 E N 0.825 120.790 120.200 -0.392 0.000 2.072 57 E HA -0.166 4.184 4.350 0.000 0.000 0.191 57 E C 2.135 178.543 176.600 -0.320 0.000 0.985 57 E CA 1.027 57.193 56.400 -0.390 0.000 0.801 57 E CB -0.092 29.404 29.700 -0.340 0.000 0.750 57 E HN 0.301 nan 8.360 nan 0.000 0.452 58 A N 1.723 124.394 122.820 -0.249 0.000 1.902 58 A HA -0.126 4.194 4.320 0.000 0.000 0.217 58 A C 2.432 179.877 177.584 -0.232 0.000 1.181 58 A CA 1.788 53.715 52.037 -0.183 0.000 0.623 58 A CB -0.593 18.336 19.000 -0.118 0.000 0.818 58 A HN 0.286 nan 8.150 nan 0.000 0.443 59 A N 0.332 122.935 122.820 -0.362 0.000 1.902 59 A HA -0.122 4.198 4.320 0.000 0.000 0.217 59 A C 2.531 179.876 177.584 -0.398 0.000 1.181 59 A CA 2.470 54.268 52.037 -0.398 0.000 0.623 59 A CB -1.016 17.623 19.000 -0.601 0.000 0.818 59 A HN 1.069 nan 8.150 nan 0.000 0.443 60 S N -0.219 115.110 115.700 -0.619 0.000 2.402 60 S HA -0.146 4.324 4.470 0.000 0.000 0.229 60 S C 1.809 176.327 174.600 -0.137 0.000 1.021 60 S CA 1.448 59.470 58.200 -0.298 0.000 0.974 60 S CB -0.315 62.671 63.200 -0.357 0.000 0.800 60 S HN 0.616 nan 8.310 nan 0.000 0.484 61 K N 1.397 121.701 120.400 -0.160 0.000 2.103 61 K HA 0.216 4.536 4.320 0.000 0.000 0.204 61 K C 2.530 179.096 176.600 -0.057 0.000 1.052 61 K CA 0.952 57.183 56.287 -0.092 0.000 0.945 61 K CB -0.466 31.980 32.500 -0.090 0.000 0.722 61 K HN 0.477 nan 8.250 nan 0.000 0.443 62 A N 1.218 124.002 122.820 -0.061 0.000 2.019 62 A HA -0.137 4.183 4.320 0.000 0.000 0.219 62 A C 2.008 179.592 177.584 -0.000 0.000 1.164 62 A CA 1.092 53.114 52.037 -0.025 0.000 0.644 62 A CB -0.346 18.641 19.000 -0.021 0.000 0.805 62 A HN 0.189 nan 8.150 nan 0.000 0.449 63 L N -1.343 119.889 121.223 0.014 0.000 2.291 63 L HA 0.196 4.536 4.340 0.000 0.000 0.214 63 L C 1.682 178.561 176.870 0.015 0.000 1.120 63 L CA 1.756 56.619 54.840 0.039 0.000 0.799 63 L CB -0.197 41.921 42.059 0.098 0.000 0.925 63 L HN 0.704 nan 8.230 nan 0.000 0.446 64 G N -2.287 106.512 108.800 -0.001 0.000 2.159 64 G HA2 -0.317 3.643 3.960 0.000 0.000 0.227 64 G HA3 -0.317 3.643 3.960 0.000 0.000 0.227 64 G C 0.902 175.795 174.900 -0.011 0.000 0.986 64 G CA 0.840 45.935 45.100 -0.008 0.000 0.651 64 G HN 0.455 nan 8.290 nan 0.000 0.523 65 T N -2.437 112.111 114.554 -0.010 0.000 2.978 65 T HA 0.537 4.887 4.350 0.000 0.000 0.248 65 T C 2.130 176.809 174.700 -0.034 0.000 1.018 65 T CA 1.524 63.614 62.100 -0.016 0.000 1.026 65 T CB 0.846 69.711 68.868 -0.005 0.000 1.032 65 T HN 2.283 nan 8.240 nan 0.000 0.485 66 G N 2.235 111.005 108.800 -0.051 0.000 2.697 66 G HA2 -0.135 3.825 3.960 0.000 0.000 0.240 66 G HA3 -0.135 3.825 3.960 0.000 0.000 0.240 66 G C -0.382 174.450 174.900 -0.114 0.000 1.346 66 G CA -0.322 44.721 45.100 -0.096 0.000 0.887 66 G HN 0.519 nan 8.290 nan 0.000 0.569 67 I N 2.314 122.773 120.570 -0.185 0.000 2.243 67 I HA 0.561 4.731 4.170 0.000 0.000 0.297 67 I C 1.029 177.069 176.117 -0.128 0.000 1.161 67 I CA 1.097 62.257 61.300 -0.233 0.000 1.298 67 I CB -1.087 36.623 38.000 -0.483 0.000 1.475 67 I HN 1.460 nan 8.210 nan 0.000 0.561 68 A N 5.068 127.839 122.820 -0.082 0.000 2.456 68 A HA 0.495 4.815 4.320 0.000 0.000 0.294 68 A C -0.317 177.244 177.584 -0.038 0.000 1.057 68 A CA -0.500 51.507 52.037 -0.050 0.000 0.623 68 A CB 0.804 19.780 19.000 -0.039 0.000 1.338 68 A HN 0.380 nan 8.150 nan 0.000 0.464 69 Q N -1.195 118.588 119.800 -0.028 0.000 2.457 69 Q HA -0.242 4.098 4.340 0.000 0.000 0.283 69 Q C 1.137 177.119 176.000 -0.030 0.000 1.234 69 Q CA 2.348 58.136 55.803 -0.025 0.000 0.877 69 Q CB -2.307 26.418 28.738 -0.021 0.000 1.250 69 Q HN 2.874 nan 8.270 nan 0.000 0.481 70 G N -2.417 106.362 108.800 -0.033 0.000 2.199 70 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 70 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 70 G C 0.206 175.073 174.900 -0.054 0.000 0.982 70 G CA 0.058 45.135 45.100 -0.038 0.000 0.632 70 G HN 0.421 nan 8.290 nan 0.000 0.529 71 V N 2.388 122.267 119.914 -0.057 0.000 2.461 71 V HA 0.646 4.767 4.120 0.000 0.000 0.275 71 V C 0.923 176.970 176.094 -0.078 0.000 1.047 71 V CA 0.597 62.854 62.300 -0.071 0.000 0.955 71 V CB 1.143 32.952 31.823 -0.022 0.000 0.988 71 V HN 0.841 nan 8.190 nan 0.000 0.471 72 T N 0.951 115.450 114.554 -0.091 0.000 2.907 72 T HA 0.522 4.872 4.350 0.000 0.000 0.290 72 T C 0.623 175.319 174.700 -0.007 0.000 1.066 72 T CA -0.523 61.521 62.100 -0.094 0.000 1.012 72 T CB 1.147 69.969 68.868 -0.076 0.000 1.184 72 T HN 0.133 nan 8.240 nan 0.000 0.522 73 F N 0.208 120.185 119.950 0.044 0.000 2.250 73 F HA 0.008 4.535 4.527 0.000 0.000 0.301 73 F C 2.435 178.372 175.800 0.229 0.000 1.077 73 F CA 1.498 59.583 58.000 0.142 0.000 1.348 73 F CB -0.794 38.205 39.000 -0.003 0.000 1.040 73 F HN 0.751 nan 8.300 nan 0.000 0.509 74 H N -1.414 117.774 119.070 0.197 0.000 2.559 74 H HA -0.074 4.482 4.556 0.000 0.000 0.273 74 H C 0.877 176.180 175.328 -0.043 0.000 1.000 74 H CA 0.272 56.365 56.048 0.075 0.000 1.195 74 H CB -0.009 29.775 29.762 0.036 0.000 1.368 74 H HN 0.149 nan 8.280 nan 0.000 0.592 75 D N 0.001 120.354 120.400 -0.078 0.000 2.340 75 D HA 0.016 4.656 4.640 0.000 0.000 0.220 75 D C -0.565 175.314 176.300 -0.701 0.000 1.039 75 D CA 0.506 54.232 54.000 -0.457 0.000 0.866 75 D CB 0.170 40.531 40.800 -0.731 0.000 0.913 75 D HN 0.194 nan 8.370 nan 0.000 0.523 76 F N -0.087 119.884 119.950 0.034 0.000 2.518 76 F HA 0.378 4.905 4.527 0.000 0.000 0.323 76 F C 0.306 176.120 175.800 0.023 0.000 1.129 76 F CA -0.814 57.194 58.000 0.013 0.000 0.920 76 F CB 1.975 40.977 39.000 0.004 0.000 1.160 76 F HN -0.485 nan 8.300 nan 0.000 0.440 77 T N 4.585 119.221 114.554 0.138 0.000 2.812 77 T HA 0.605 4.955 4.350 0.000 0.000 0.282 77 T C -0.526 174.200 174.700 0.044 0.000 0.990 77 T CA -0.391 61.755 62.100 0.077 0.000 0.960 77 T CB 1.086 69.972 68.868 0.030 0.000 0.948 77 T HN 0.166 nan 8.240 nan 0.000 0.438 78 I N 3.629 124.211 120.570 0.020 0.000 2.353 78 I HA 0.481 4.651 4.170 0.000 0.000 0.293 78 I C 0.772 176.833 176.117 -0.092 0.000 0.992 78 I CA 0.169 61.428 61.300 -0.068 0.000 1.268 78 I CB 1.363 39.301 38.000 -0.104 0.000 1.387 78 I HN 0.763 nan 8.210 nan 0.000 0.478 79 S N 4.175 119.767 115.700 -0.181 0.000 2.851 79 S HA 0.786 5.256 4.470 0.000 0.000 0.317 79 S C -0.900 173.455 174.600 -0.408 0.000 1.144 79 S CA -0.828 57.294 58.200 -0.130 0.000 0.862 79 S CB 1.653 64.841 63.200 -0.020 0.000 1.259 79 S HN 0.562 nan 8.310 nan 0.000 0.564 80 H N -0.071 119.011 119.070 0.021 0.000 2.961 80 H HA 0.572 5.128 4.556 0.000 0.000 0.371 80 H C -1.128 174.210 175.328 0.017 0.000 1.190 80 H CA -0.580 55.478 56.048 0.016 0.000 1.138 80 H CB 1.181 30.954 29.762 0.019 0.000 1.816 80 H HN 0.816 nan 8.280 nan 0.000 0.551 81 D N 0.136 120.615 120.400 0.132 0.000 2.478 81 D HA 0.112 4.752 4.640 0.000 0.000 0.269 81 D C 0.573 176.923 176.300 0.084 0.000 1.232 81 D CA -0.659 53.391 54.000 0.083 0.000 1.059 81 D CB 0.880 41.712 40.800 0.053 0.000 1.104 81 D HN 0.483 nan 8.370 nan 0.000 0.566 82 K N -1.016 119.416 120.400 0.054 0.000 2.283 82 K HA 0.084 4.404 4.320 0.000 0.000 0.202 82 K C 1.577 178.198 176.600 0.036 0.000 1.048 82 K CA 0.649 56.961 56.287 0.042 0.000 0.948 82 K CB -0.175 32.344 32.500 0.030 0.000 0.742 82 K HN 0.343 nan 8.250 nan 0.000 0.458 83 L N -0.638 120.609 121.223 0.041 0.000 2.592 83 L HA 0.146 4.486 4.340 0.000 0.000 0.227 83 L C 1.093 177.987 176.870 0.039 0.000 1.127 83 L CA 0.316 55.176 54.840 0.034 0.000 0.884 83 L CB 0.182 42.260 42.059 0.032 0.000 1.065 83 L HN 0.425 nan 8.230 nan 0.000 0.457 84 G N 0.597 109.434 108.800 0.060 0.000 2.176 84 G HA2 -0.282 3.678 3.960 0.000 0.000 0.232 84 G HA3 -0.282 3.678 3.960 0.000 0.000 0.232 84 G C 0.326 175.325 174.900 0.166 0.000 0.986 84 G CA -0.104 45.036 45.100 0.066 0.000 0.643 84 G HN 0.323 nan 8.290 nan 0.000 0.522 85 K N 2.078 122.558 120.400 0.134 0.000 2.412 85 K HA 0.363 4.683 4.320 0.000 0.000 0.281 85 K C -1.956 174.714 176.600 0.117 0.000 1.027 85 K CA -1.183 55.173 56.287 0.116 0.000 0.989 85 K CB 0.862 33.402 32.500 0.067 0.000 0.935 85 K HN 0.157 nan 8.250 nan 0.000 0.475 86 P HA 0.126 nan 4.420 nan 0.000 0.279 86 P C -0.984 176.227 177.300 -0.149 0.000 1.239 86 P CA -0.102 62.878 63.100 -0.201 0.000 0.789 86 P CB 0.823 32.436 31.700 -0.145 0.000 0.933 87 L N 2.595 123.690 121.223 -0.213 0.000 2.354 87 L HA 0.570 4.910 4.340 0.000 0.000 0.269 87 L C -0.220 176.586 176.870 -0.108 0.000 1.005 87 L CA -1.201 53.568 54.840 -0.117 0.000 0.819 87 L CB 2.027 44.036 42.059 -0.084 0.000 1.311 87 L HN 0.230 nan 8.230 nan 0.000 0.423 88 L N 3.644 124.829 121.223 -0.064 0.000 2.356 88 L HA 0.650 4.990 4.340 0.000 0.000 0.277 88 L C -1.003 175.863 176.870 -0.007 0.000 0.996 88 L CA 0.017 54.844 54.840 -0.022 0.000 0.822 88 L CB 1.401 43.461 42.059 0.001 0.000 1.256 88 L HN 0.392 nan 8.230 nan 0.000 0.413 89 I N 5.687 126.263 120.570 0.010 0.000 2.474 89 I HA 0.399 4.569 4.170 0.000 0.000 0.294 89 I C -0.645 175.470 176.117 -0.003 0.000 1.005 89 I CA -0.716 60.581 61.300 -0.004 0.000 1.113 89 I CB 1.853 39.842 38.000 -0.017 0.000 1.289 89 I HN 0.489 nan 8.210 nan 0.000 0.436 90 L N 5.106 126.307 121.223 -0.037 0.000 2.360 90 L HA 0.621 4.961 4.340 0.000 0.000 0.271 90 L C 0.257 177.046 176.870 -0.135 0.000 1.057 90 L CA -0.229 54.539 54.840 -0.120 0.000 0.803 90 L CB 1.632 43.624 42.059 -0.113 0.000 1.207 90 L HN 0.742 nan 8.230 nan 0.000 0.445 91 S N -0.096 115.481 115.700 -0.205 0.000 2.794 91 S HA 0.890 5.360 4.470 0.000 0.000 0.299 91 S C 0.079 174.571 174.600 -0.181 0.000 1.179 91 S CA -0.241 57.870 58.200 -0.149 0.000 0.838 91 S CB 1.356 64.493 63.200 -0.105 0.000 1.206 91 S HN 1.149 nan 8.310 nan 0.000 0.523 92 G N 1.251 109.978 108.800 -0.120 0.000 2.574 92 G HA2 -0.367 3.593 3.960 0.000 0.000 0.282 92 G HA3 -0.367 3.593 3.960 0.000 0.000 0.282 92 G C 0.652 175.481 174.900 -0.119 0.000 1.257 92 G CA 1.174 46.208 45.100 -0.109 0.000 0.956 92 G HN 1.151 nan 8.290 nan 0.000 0.560 93 Q N 0.203 119.932 119.800 -0.118 0.000 2.170 93 Q HA 0.234 4.574 4.340 0.000 0.000 0.203 93 Q C 2.936 178.863 176.000 -0.121 0.000 0.976 93 Q CA 3.063 58.806 55.803 -0.099 0.000 0.858 93 Q CB -0.773 27.918 28.738 -0.079 0.000 0.907 93 Q HN 1.380 nan 8.270 nan 0.000 0.433 94 A N 0.313 123.009 122.820 -0.207 0.000 1.877 94 A HA -0.079 4.241 4.320 0.000 0.000 0.216 94 A C 2.307 179.802 177.584 -0.149 0.000 1.186 94 A CA 1.911 53.813 52.037 -0.225 0.000 0.620 94 A CB -1.230 17.432 19.000 -0.564 0.000 0.822 94 A HN 0.530 nan 8.150 nan 0.000 0.443 95 A N -0.549 122.175 122.820 -0.159 0.000 1.933 95 A HA -0.135 4.185 4.320 0.000 0.000 0.218 95 A C 1.939 179.483 177.584 -0.068 0.000 1.175 95 A CA 1.742 53.719 52.037 -0.100 0.000 0.628 95 A CB -0.388 18.554 19.000 -0.097 0.000 0.814 95 A HN 0.455 nan 8.150 nan 0.000 0.444 96 E N 0.214 120.374 120.200 -0.067 0.000 2.072 96 E HA -0.112 4.238 4.350 0.000 0.000 0.191 96 E C 2.090 178.667 176.600 -0.038 0.000 0.985 96 E CA 0.874 57.246 56.400 -0.047 0.000 0.801 96 E CB -0.529 29.144 29.700 -0.045 0.000 0.750 96 E HN 0.676 nan 8.360 nan 0.000 0.452 97 L N 0.528 121.727 121.223 -0.040 0.000 2.046 97 L HA -0.158 4.182 4.340 0.000 0.000 0.208 97 L C 2.534 179.393 176.870 -0.019 0.000 1.077 97 L CA 1.221 56.045 54.840 -0.026 0.000 0.747 97 L CB -0.603 41.442 42.059 -0.022 0.000 0.896 97 L HN 0.067 nan 8.230 nan 0.000 0.432 98 A N -0.658 122.149 122.820 -0.021 0.000 1.940 98 A HA -0.200 4.120 4.320 0.000 0.000 0.219 98 A C 2.501 180.076 177.584 -0.015 0.000 1.176 98 A CA 2.128 54.157 52.037 -0.013 0.000 0.631 98 A CB -0.557 18.434 19.000 -0.014 0.000 0.814 98 A HN 0.391 nan 8.150 nan 0.000 0.446 99 S N -0.452 115.235 115.700 -0.022 0.000 2.383 99 S HA -0.185 4.285 4.470 0.000 0.000 0.227 99 S C 2.068 176.660 174.600 -0.014 0.000 1.026 99 S CA 1.479 59.667 58.200 -0.019 0.000 0.981 99 S CB -0.297 62.889 63.200 -0.022 0.000 0.818 99 S HN 0.718 nan 8.310 nan 0.000 0.472 100 Q N 0.416 120.207 119.800 -0.015 0.000 2.170 100 Q HA 0.041 4.381 4.340 0.000 0.000 0.203 100 Q C 1.738 177.733 176.000 -0.008 0.000 0.976 100 Q CA 0.913 56.709 55.803 -0.011 0.000 0.858 100 Q CB -0.258 28.473 28.738 -0.012 0.000 0.907 100 Q HN 0.467 nan 8.270 nan 0.000 0.433 101 L N 0.165 121.384 121.223 -0.007 0.000 2.554 101 L HA -0.030 4.310 4.340 0.000 0.000 0.226 101 L C 0.212 177.081 176.870 -0.002 0.000 1.137 101 L CA 0.258 55.096 54.840 -0.003 0.000 0.863 101 L CB 0.021 42.080 42.059 -0.000 0.000 0.985 101 L HN 0.271 nan 8.230 nan 0.000 0.451 102 Q N -0.979 118.818 119.800 -0.005 0.000 2.494 102 Q HA -0.168 4.172 4.340 0.000 0.000 0.272 102 Q C -0.153 175.845 176.000 -0.002 0.000 1.145 102 Q CA -0.056 55.745 55.803 -0.004 0.000 0.943 102 Q CB -2.012 26.725 28.738 -0.002 0.000 1.338 102 Q HN 0.213 nan 8.270 nan 0.000 0.492 103 V N 1.068 120.980 119.914 -0.004 0.000 2.540 103 V HA -0.096 4.024 4.120 0.000 0.000 0.297 103 V C 1.364 177.452 176.094 -0.010 0.000 1.024 103 V CA 1.333 63.631 62.300 -0.003 0.000 1.105 103 V CB 1.001 32.822 31.823 -0.003 0.000 0.938 103 V HN 0.334 nan 8.190 nan 0.000 0.482 104 E N 3.103 123.297 120.200 -0.009 0.000 2.485 104 E HA 0.203 4.553 4.350 0.000 0.000 0.213 104 E C -0.137 176.442 176.600 -0.034 0.000 0.923 104 E CA 0.048 56.439 56.400 -0.016 0.000 1.054 104 E CB 0.637 30.334 29.700 -0.005 0.000 1.077 104 E HN 0.797 nan 8.360 nan 0.000 0.509 105 N N 0.434 119.107 118.700 -0.045 0.000 2.287 105 N HA 0.435 5.176 4.740 0.000 0.000 0.289 105 N C -1.434 173.946 175.510 -0.217 0.000 1.066 105 N CA -0.402 52.568 53.050 -0.134 0.000 0.841 105 N CB 2.513 40.956 38.487 -0.074 0.000 1.599 105 N HN -0.127 nan 8.380 nan 0.000 0.476 106 I N 1.698 122.045 120.570 -0.371 0.000 2.466 106 I HA 0.348 4.518 4.170 0.000 0.000 0.289 106 I C -1.035 174.801 176.117 -0.469 0.000 1.026 106 I CA -0.631 60.502 61.300 -0.279 0.000 1.078 106 I CB 1.381 39.307 38.000 -0.123 0.000 1.249 106 I HN 0.491 nan 8.210 nan 0.000 0.429 107 H N 5.582 124.649 119.070 -0.006 0.000 2.538 107 H HA 0.709 5.265 4.556 0.000 0.000 0.353 107 H C -1.178 174.140 175.328 -0.017 0.000 1.109 107 H CA -0.742 55.299 56.048 -0.011 0.000 1.192 107 H CB 2.351 32.108 29.762 -0.008 0.000 1.555 107 H HN 0.359 nan 8.280 nan 0.000 0.518 108 L N 1.644 122.916 121.223 0.082 0.000 2.431 108 L HA 0.687 5.027 4.340 0.000 0.000 0.266 108 L C -0.888 175.998 176.870 0.027 0.000 0.978 108 L CA -0.204 54.652 54.840 0.027 0.000 0.822 108 L CB 2.186 44.233 42.059 -0.019 0.000 1.310 108 L HN 0.600 nan 8.230 nan 0.000 0.409 109 S N 4.586 120.296 115.700 0.017 0.000 2.548 109 S HA 0.867 5.337 4.470 0.000 0.000 0.286 109 S C -1.078 173.529 174.600 0.011 0.000 1.098 109 S CA -0.551 57.660 58.200 0.017 0.000 0.930 109 S CB 1.030 64.242 63.200 0.020 0.000 1.070 109 S HN 0.569 nan 8.310 nan 0.000 0.480 110 I N 2.181 122.762 120.570 0.019 0.000 2.730 110 I HA 0.601 4.771 4.170 0.000 0.000 0.298 110 I C -0.483 175.652 176.117 0.030 0.000 1.089 110 I CA -0.567 60.746 61.300 0.021 0.000 1.041 110 I CB 2.356 40.367 38.000 0.018 0.000 1.235 110 I HN 0.571 nan 8.210 nan 0.000 0.423 111 S N 3.308 119.029 115.700 0.036 0.000 2.541 111 S HA 0.648 5.118 4.470 0.000 0.000 0.271 111 S C -2.138 172.494 174.600 0.054 0.000 1.133 111 S CA -0.623 57.601 58.200 0.041 0.000 0.876 111 S CB 1.626 64.849 63.200 0.039 0.000 1.105 111 S HN 0.759 nan 8.310 nan 0.000 0.470 112 D N 1.151 121.582 120.400 0.053 0.000 2.596 112 D HA 0.672 5.312 4.640 0.000 0.000 0.234 112 D C -0.312 176.024 176.300 0.059 0.000 1.181 112 D CA -0.557 53.483 54.000 0.067 0.000 0.856 112 D CB 1.310 42.144 40.800 0.057 0.000 1.498 112 D HN 0.572 nan 8.370 nan 0.000 0.446 113 E N 0.046 120.291 120.200 0.075 0.000 2.524 113 E HA 0.411 4.761 4.350 0.000 0.000 0.219 113 E C 1.073 177.671 176.600 -0.004 0.000 0.776 113 E CA -0.939 55.491 56.400 0.051 0.000 0.944 113 E CB 1.007 30.759 29.700 0.087 0.000 1.719 113 E HN 0.254 nan 8.360 nan 0.000 0.384 114 R N -0.856 119.613 120.500 -0.052 0.000 2.096 114 R HA -0.161 4.179 4.340 0.000 0.000 0.240 114 R C 1.474 177.528 176.300 -0.409 0.000 1.139 114 R CA 2.078 58.030 56.100 -0.247 0.000 0.952 114 R CB -0.244 29.857 30.300 -0.332 0.000 0.854 114 R HN 0.587 nan 8.270 nan 0.000 0.436 115 H N -2.742 116.257 119.070 -0.117 0.000 2.729 115 H HA 0.131 4.687 4.556 0.000 0.000 0.263 115 H C -0.297 174.662 175.328 -0.614 0.000 0.961 115 H CA 0.300 56.115 56.048 -0.387 0.000 1.217 115 H CB 0.655 30.095 29.762 -0.538 0.000 1.447 115 H HN 0.080 nan 8.280 nan 0.000 0.496 116 Y N 0.074 120.446 120.300 0.120 0.000 2.477 116 Y HA 0.580 5.130 4.550 0.000 0.000 0.347 116 Y C 0.065 176.005 175.900 0.067 0.000 0.981 116 Y CA -0.982 57.172 58.100 0.090 0.000 1.033 116 Y CB 1.758 40.268 38.460 0.085 0.000 1.245 116 Y HN 0.004 nan 8.280 nan 0.000 0.455 120 T N 0.673 115.220 114.554 -0.012 0.000 2.893 120 T HA 0.681 5.031 4.350 0.000 0.000 0.293 120 T C -1.074 173.619 174.700 -0.012 0.000 1.027 120 T CA -0.460 61.631 62.100 -0.016 0.000 0.988 120 T CB 1.695 70.558 68.868 -0.008 0.000 1.043 120 T HN 1.070 nan 8.240 nan 0.000 0.461 121 V N 3.539 123.443 119.914 -0.017 0.000 2.789 121 V HA 0.625 4.745 4.120 0.000 0.000 0.311 121 V C -0.858 175.247 176.094 0.019 0.000 1.073 121 V CA -0.798 61.502 62.300 -0.001 0.000 0.921 121 V CB 1.980 33.781 31.823 -0.037 0.000 1.009 121 V HN 0.776 nan 8.190 nan 0.000 0.426 122 I N 4.883 125.493 120.570 0.066 0.000 2.498 122 I HA 0.496 4.666 4.170 0.000 0.000 0.290 122 I C -0.956 175.233 176.117 0.120 0.000 1.032 122 I CA -0.534 60.815 61.300 0.082 0.000 1.073 122 I CB 2.042 40.091 38.000 0.082 0.000 1.251 122 I HN 0.303 nan 8.210 nan 0.000 0.426 123 L N 6.298 127.566 121.223 0.075 0.000 2.307 123 L HA 0.533 4.873 4.340 0.000 0.000 0.284 123 L C -0.253 176.658 176.870 0.070 0.000 1.023 123 L CA -0.526 54.350 54.840 0.060 0.000 0.810 123 L CB 1.451 43.530 42.059 0.034 0.000 1.231 123 L HN 0.653 nan 8.230 nan 0.000 0.423 124 E N 3.105 123.351 120.200 0.076 0.000 2.288 124 E HA 0.667 5.017 4.350 0.000 0.000 0.268 124 E C -1.102 175.522 176.600 0.039 0.000 0.885 124 E CA -1.157 55.285 56.400 0.069 0.000 0.767 124 E CB 2.274 32.041 29.700 0.112 0.000 1.220 124 E HN 0.604 nan 8.360 nan 0.000 0.427 125 R N 0.000 120.517 120.500 0.029 0.000 2.786 125 R HA 0.000 4.340 4.340 0.000 0.000 0.208 125 R CA 0.000 56.111 56.100 0.018 0.000 0.921 125 R CB 0.000 30.306 30.300 0.011 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535