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 1swf_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESXXXXXXS RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKPSAASGGG S 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.567 177.584 -0.028 0.000 1.274 13 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 13 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 14 E N 1.967 122.151 120.200 -0.026 0.000 2.398 14 E HA 0.504 4.855 4.350 0.001 0.000 0.263 14 E C 0.475 177.091 176.600 0.026 0.000 1.046 14 E CA 0.032 56.431 56.400 -0.001 0.000 0.908 14 E CB 1.073 30.767 29.700 -0.010 0.000 0.963 14 E HN 1.425 nan 8.360 nan 0.000 0.431 15 A N 2.635 125.488 122.820 0.054 0.000 2.425 15 A HA 0.570 4.890 4.320 0.001 0.000 0.242 15 A C 0.671 178.292 177.584 0.061 0.000 1.077 15 A CA 0.533 52.637 52.037 0.112 0.000 0.781 15 A CB -0.014 19.057 19.000 0.118 0.000 1.020 15 A HN 1.113 nan 8.150 nan 0.000 0.494 16 G N -0.664 108.163 108.800 0.045 0.000 2.334 16 G HA2 0.160 4.120 3.960 0.001 0.000 0.566 16 G HA3 0.160 4.120 3.960 0.001 0.000 0.566 16 G C 0.093 174.871 174.900 -0.203 0.000 1.413 16 G CA -0.296 44.724 45.100 -0.132 0.000 0.993 16 G HN 0.709 nan 8.290 nan 0.000 0.642 17 I N 0.262 120.620 120.570 -0.353 0.000 2.584 17 I HA 0.017 4.188 4.170 0.001 0.000 0.255 17 I C 1.667 177.844 176.117 0.100 0.000 1.145 17 I CA 0.776 61.952 61.300 -0.206 0.000 1.462 17 I CB -0.251 37.411 38.000 -0.563 0.000 1.102 17 I HN 0.486 nan 8.210 nan 0.000 0.433 18 T N 2.243 116.778 114.554 -0.032 0.000 2.866 18 T HA 0.361 4.711 4.350 0.001 0.000 0.293 18 T C 0.379 175.104 174.700 0.042 0.000 1.005 18 T CA 0.870 62.976 62.100 0.010 0.000 1.162 18 T CB 0.402 69.249 68.868 -0.034 0.000 0.968 18 T HN 0.681 nan 8.240 nan 0.000 0.530 19 G N 2.822 111.658 108.800 0.059 0.000 2.356 19 G HA2 0.323 4.283 3.960 0.001 0.000 0.266 19 G HA3 0.323 4.283 3.960 0.001 0.000 0.266 19 G C -1.035 173.799 174.900 -0.110 0.000 1.312 19 G CA -0.855 44.190 45.100 -0.092 0.000 0.922 19 G HN 0.632 nan 8.290 nan 0.000 0.480 20 T N 0.626 114.993 114.554 -0.311 0.000 2.797 20 T HA 0.623 4.974 4.350 0.001 0.000 0.279 20 T C -1.370 173.014 174.700 -0.526 0.000 0.991 20 T CA 0.146 62.084 62.100 -0.270 0.000 0.979 20 T CB 1.024 69.796 68.868 -0.158 0.000 0.943 20 T HN 0.450 nan 8.240 nan 0.000 0.444 21 W N 3.100 124.127 121.300 -0.455 0.000 2.883 21 W HA 0.607 5.268 4.660 0.001 0.000 0.335 21 W C -0.948 175.408 176.519 -0.273 0.000 1.083 21 W CA -1.097 55.920 57.345 -0.547 0.000 1.233 21 W CB 1.102 29.792 29.460 -1.283 0.000 1.412 21 W HN 0.706 nan 8.180 nan 0.000 0.490 22 Y N 0.847 121.231 120.300 0.141 0.000 2.545 22 Y HA 0.686 5.237 4.550 0.001 0.000 0.348 22 Y C -0.289 175.748 175.900 0.229 0.000 1.002 22 Y CA -1.712 56.490 58.100 0.169 0.000 1.039 22 Y CB 0.822 39.309 38.460 0.044 0.000 1.271 22 Y HN 0.475 nan 8.280 nan 0.000 0.467 23 N N 1.182 119.975 118.700 0.154 0.000 2.530 23 N HA 0.111 4.852 4.740 0.001 0.000 0.283 23 N C 0.770 176.347 175.510 0.113 0.000 1.238 23 N CA -0.545 52.423 53.050 -0.136 0.000 0.971 23 N CB 0.572 38.792 38.487 -0.445 0.000 1.195 23 N HN 0.863 nan 8.380 nan 0.000 0.583 24 Q N -0.358 119.469 119.800 0.045 0.000 2.364 24 Q HA -0.054 4.287 4.340 0.001 0.000 0.209 24 Q C 0.988 177.043 176.000 0.091 0.000 0.977 24 Q CA 1.335 57.197 55.803 0.100 0.000 0.885 24 Q CB -0.503 28.271 28.738 0.061 0.000 0.941 24 Q HN 0.671 nan 8.270 nan 0.000 0.464 25 L N -0.265 121.004 121.223 0.076 0.000 2.567 25 L HA 0.271 4.612 4.340 0.001 0.000 0.225 25 L C 1.304 178.228 176.870 0.088 0.000 1.119 25 L CA 0.814 55.698 54.840 0.074 0.000 0.871 25 L CB 0.349 42.448 42.059 0.067 0.000 1.036 25 L HN 0.465 nan 8.230 nan 0.000 0.459 26 G N -1.630 107.241 108.800 0.117 0.000 2.179 26 G HA2 -0.249 3.712 3.960 0.001 0.000 0.220 26 G HA3 -0.249 3.712 3.960 0.001 0.000 0.220 26 G C 0.444 175.422 174.900 0.129 0.000 0.990 26 G CA 0.110 45.274 45.100 0.106 0.000 0.646 26 G HN 0.207 nan 8.290 nan 0.000 0.517 27 S N 0.573 116.372 115.700 0.165 0.000 2.576 27 S HA 0.649 5.120 4.470 0.001 0.000 0.276 27 S C 0.281 174.980 174.600 0.166 0.000 1.339 27 S CA 0.705 59.014 58.200 0.181 0.000 1.039 27 S CB 1.478 64.866 63.200 0.313 0.000 0.902 27 S HN 0.449 nan 8.310 nan 0.000 0.516 28 T N 2.988 117.553 114.554 0.017 0.000 2.909 28 T HA 0.658 5.009 4.350 0.001 0.000 0.299 28 T C -1.180 173.435 174.700 -0.143 0.000 1.073 28 T CA -0.525 61.581 62.100 0.010 0.000 0.999 28 T CB 0.729 69.617 68.868 0.033 0.000 1.098 28 T HN 0.482 nan 8.240 nan 0.000 0.477 29 F N 0.961 120.784 119.950 -0.212 0.000 2.588 29 F HA 0.879 5.406 4.527 0.001 0.000 0.310 29 F C -1.655 174.084 175.800 -0.102 0.000 1.082 29 F CA -1.489 56.346 58.000 -0.275 0.000 0.929 29 F CB 0.923 39.627 39.000 -0.492 0.000 1.254 29 F HN 0.367 nan 8.300 nan 0.000 0.455 30 I N 4.282 124.936 120.570 0.139 0.000 2.389 30 I HA 0.597 4.767 4.170 0.001 0.000 0.288 30 I C -0.737 175.441 176.117 0.102 0.000 0.999 30 I CA -1.102 60.251 61.300 0.088 0.000 1.129 30 I CB 1.924 39.941 38.000 0.028 0.000 1.288 30 I HN 0.715 nan 8.210 nan 0.000 0.444 31 V N 1.491 121.471 119.914 0.110 0.000 2.864 31 V HA 0.701 4.821 4.120 0.001 0.000 0.314 31 V C -0.226 175.863 176.094 -0.009 0.000 1.073 31 V CA -0.475 61.827 62.300 0.005 0.000 0.956 31 V CB 1.796 33.572 31.823 -0.079 0.000 1.023 31 V HN 0.621 nan 8.190 nan 0.000 0.435 32 T N 2.498 117.028 114.554 -0.040 0.000 2.807 32 T HA 0.789 5.140 4.350 0.001 0.000 0.279 32 T C -0.038 174.634 174.700 -0.048 0.000 0.993 32 T CA 0.016 62.096 62.100 -0.033 0.000 0.970 32 T CB 1.459 70.315 68.868 -0.019 0.000 0.950 32 T HN 1.322 nan 8.240 nan 0.000 0.441 33 A N 2.378 125.163 122.820 -0.059 0.000 2.312 33 A HA 0.830 5.151 4.320 0.001 0.000 0.326 33 A C 0.637 178.261 177.584 0.066 0.000 1.172 33 A CA -0.653 51.354 52.037 -0.049 0.000 0.821 33 A CB 0.701 19.534 19.000 -0.278 0.000 1.166 33 A HN 0.936 nan 8.150 nan 0.000 0.493 34 G N -0.417 108.488 108.800 0.174 0.000 2.504 34 G HA2 0.497 4.457 3.960 0.001 0.000 0.288 34 G HA3 0.497 4.457 3.960 0.001 0.000 0.288 34 G C 0.940 175.946 174.900 0.176 0.000 1.182 34 G CA 0.144 45.323 45.100 0.133 0.000 0.894 34 G HN 1.345 nan 8.290 nan 0.000 0.521 35 A N -0.086 122.787 122.820 0.089 0.000 2.067 35 A HA 0.071 4.391 4.320 0.001 0.000 0.219 35 A C 1.522 179.114 177.584 0.014 0.000 1.158 35 A CA 1.619 53.700 52.037 0.073 0.000 0.661 35 A CB 0.001 19.024 19.000 0.038 0.000 0.801 35 A HN 0.504 nan 8.150 nan 0.000 0.452 36 D N -2.554 117.832 120.400 -0.023 0.000 2.402 36 D HA 0.388 5.029 4.640 0.001 0.000 0.216 36 D C 1.039 177.221 176.300 -0.196 0.000 1.128 36 D CA 1.069 55.013 54.000 -0.094 0.000 0.833 36 D CB 0.550 41.318 40.800 -0.053 0.000 0.971 36 D HN 0.428 nan 8.370 nan 0.000 0.503 37 G N -0.257 108.357 108.800 -0.310 0.000 2.255 37 G HA2 -0.107 3.853 3.960 0.001 0.000 0.196 37 G HA3 -0.107 3.853 3.960 0.001 0.000 0.196 37 G C 0.590 175.445 174.900 -0.075 0.000 0.998 37 G CA -0.184 44.598 45.100 -0.531 0.000 0.656 37 G HN 0.490 nan 8.290 nan 0.000 0.490 38 A N 0.408 123.266 122.820 0.063 0.000 2.407 38 A HA 0.718 5.039 4.320 0.001 0.000 0.248 38 A C -0.354 177.335 177.584 0.175 0.000 1.082 38 A CA 0.400 52.498 52.037 0.101 0.000 0.785 38 A CB 0.753 19.783 19.000 0.050 0.000 1.020 38 A HN 0.935 nan 8.150 nan 0.000 0.489 39 L N 1.662 122.943 121.223 0.096 0.000 2.385 39 L HA 0.702 5.043 4.340 0.001 0.000 0.273 39 L C 0.334 177.181 176.870 -0.040 0.000 0.990 39 L CA 0.310 55.155 54.840 0.009 0.000 0.821 39 L CB 1.931 43.975 42.059 -0.026 0.000 1.279 39 L HN 0.982 nan 8.230 nan 0.000 0.412 40 T N 0.095 114.609 114.554 -0.067 0.000 2.916 40 T HA 0.978 5.329 4.350 0.001 0.000 0.305 40 T C -0.388 174.257 174.700 -0.092 0.000 1.119 40 T CA -0.103 61.954 62.100 -0.072 0.000 1.008 40 T CB 2.217 71.063 68.868 -0.036 0.000 1.129 40 T HN 0.924 nan 8.240 nan 0.000 0.480 41 G N 0.096 108.837 108.800 -0.098 0.000 2.494 41 G HA2 0.605 4.566 3.960 0.001 0.000 0.308 41 G HA3 0.605 4.566 3.960 0.001 0.000 0.308 41 G C -1.290 173.586 174.900 -0.040 0.000 1.263 41 G CA -0.131 44.924 45.100 -0.075 0.000 0.840 41 G HN 1.023 nan 8.290 nan 0.000 0.479 42 T N -0.845 113.709 114.554 0.002 0.000 2.879 42 T HA 0.587 4.937 4.350 0.001 0.000 0.290 42 T C -1.951 172.825 174.700 0.127 0.000 0.993 42 T CA -0.374 61.763 62.100 0.062 0.000 0.975 42 T CB 1.092 69.991 68.868 0.052 0.000 0.981 42 T HN 0.564 nan 8.240 nan 0.000 0.439 43 Y N 3.495 123.846 120.300 0.085 0.000 2.330 43 Y HA 0.574 5.125 4.550 0.001 0.000 0.336 43 Y C 0.135 176.229 175.900 0.324 0.000 1.036 43 Y CA -0.700 57.508 58.100 0.180 0.000 1.125 43 Y CB 1.122 39.656 38.460 0.124 0.000 1.194 43 Y HN 0.670 nan 8.280 nan 0.000 0.469 44 E N 4.056 124.364 120.200 0.180 0.000 2.191 44 E HA 0.351 4.701 4.350 0.001 0.000 0.263 44 E C -0.980 175.798 176.600 0.298 0.000 0.881 44 E CA -0.405 56.174 56.400 0.298 0.000 0.757 44 E CB 1.323 31.115 29.700 0.154 0.000 1.147 44 E HN 0.695 nan 8.360 nan 0.000 0.414 53 R N 0.914 121.434 120.500 0.033 0.000 2.407 53 R HA 0.641 4.981 4.340 0.001 0.000 0.303 53 R C -1.662 174.506 176.300 -0.219 0.000 0.981 53 R CA -0.273 55.857 56.100 0.050 0.000 0.905 53 R CB 1.035 31.371 30.300 0.061 0.000 1.099 53 R HN 0.329 nan 8.270 nan 0.000 0.459 54 Y N 0.126 120.534 120.300 0.180 0.000 2.545 54 Y HA 0.264 4.815 4.550 0.001 0.000 0.348 54 Y C 0.109 176.019 175.900 0.016 0.000 1.002 54 Y CA -1.002 57.142 58.100 0.073 0.000 1.039 54 Y CB 1.534 40.017 38.460 0.038 0.000 1.271 54 Y HN 0.167 nan 8.280 nan 0.000 0.467 55 V N 4.252 124.227 119.914 0.102 0.000 2.637 55 V HA 0.185 4.305 4.120 0.001 0.000 0.296 55 V C -0.293 175.797 176.094 -0.007 0.000 1.046 55 V CA -0.125 62.191 62.300 0.026 0.000 1.066 55 V CB 0.488 32.308 31.823 -0.005 0.000 0.968 55 V HN 0.560 nan 8.190 nan 0.000 0.483 56 L N 3.735 124.937 121.223 -0.035 0.000 2.362 56 L HA 0.954 5.294 4.340 0.001 0.000 0.271 56 L C -0.488 176.340 176.870 -0.070 0.000 1.002 56 L CA 0.032 54.830 54.840 -0.070 0.000 0.818 56 L CB 2.336 44.284 42.059 -0.185 0.000 1.298 56 L HN 0.532 nan 8.230 nan 0.000 0.420 57 T N 1.713 116.258 114.554 -0.014 0.000 2.909 57 T HA 0.933 5.283 4.350 0.001 0.000 0.299 57 T C -0.415 174.329 174.700 0.073 0.000 1.073 57 T CA 0.136 62.238 62.100 0.003 0.000 0.999 57 T CB 1.383 70.253 68.868 0.004 0.000 1.098 57 T HN 1.313 nan 8.240 nan 0.000 0.477 58 G N 2.736 111.577 108.800 0.068 0.000 2.561 58 G HA2 0.683 4.643 3.960 0.001 0.000 0.310 58 G HA3 0.683 4.643 3.960 0.001 0.000 0.310 58 G C -1.997 172.970 174.900 0.112 0.000 1.292 58 G CA -0.748 44.431 45.100 0.132 0.000 0.811 58 G HN 0.696 nan 8.290 nan 0.000 0.482 59 R N -1.170 119.418 120.500 0.147 0.000 2.774 59 R HA 0.614 4.955 4.340 0.001 0.000 0.272 59 R C -1.621 174.810 176.300 0.220 0.000 1.000 59 R CA -0.667 55.515 56.100 0.136 0.000 0.906 59 R CB 1.761 32.097 30.300 0.061 0.000 1.227 59 R HN 0.892 nan 8.270 nan 0.000 0.468 60 Y N -2.096 118.215 120.300 0.018 0.000 2.615 60 Y HA 0.442 4.992 4.550 0.001 0.000 0.341 60 Y C -0.838 175.070 175.900 0.013 0.000 1.089 60 Y CA -1.551 56.560 58.100 0.019 0.000 1.049 60 Y CB 1.144 39.598 38.460 -0.009 0.000 1.296 60 Y HN 0.440 nan 8.280 nan 0.000 0.470 61 D N 1.478 121.881 120.400 0.004 0.000 2.359 61 D HA 0.132 4.772 4.640 0.001 0.000 0.250 61 D C 0.629 176.833 176.300 -0.160 0.000 1.264 61 D CA 0.387 54.332 54.000 -0.092 0.000 0.911 61 D CB 0.764 41.582 40.800 0.029 0.000 1.056 61 D HN 0.683 nan 8.370 nan 0.000 0.499 62 S N 2.250 117.699 115.700 -0.419 0.000 2.603 62 S HA 0.198 4.669 4.470 0.001 0.000 0.220 62 S C 0.855 175.417 174.600 -0.064 0.000 0.967 62 S CA -0.133 57.879 58.200 -0.314 0.000 0.920 62 S CB 0.251 63.185 63.200 -0.444 0.000 0.773 62 S HN 0.439 nan 8.310 nan 0.000 0.529 63 A N 2.314 125.109 122.820 -0.041 0.000 3.258 63 A HA 0.632 4.952 4.320 0.001 0.000 0.318 63 A C -2.750 174.850 177.584 0.026 0.000 0.990 63 A CA -1.376 50.662 52.037 0.002 0.000 0.885 63 A CB 0.206 19.198 19.000 -0.014 0.000 1.090 63 A HN 0.328 nan 8.150 nan 0.000 0.479 64 P HA 0.390 nan 4.420 nan 0.000 0.271 64 P C 0.492 177.829 177.300 0.060 0.000 1.233 64 P CA -0.022 63.123 63.100 0.074 0.000 0.789 64 P CB 0.693 32.461 31.700 0.114 0.000 0.951 65 A N 1.082 123.938 122.820 0.059 0.000 2.386 65 A HA 0.411 4.732 4.320 0.001 0.000 0.246 65 A C 0.848 178.466 177.584 0.056 0.000 1.089 65 A CA 0.497 52.564 52.037 0.050 0.000 0.790 65 A CB -0.503 18.524 19.000 0.045 0.000 1.042 65 A HN 0.648 nan 8.150 nan 0.000 0.497 66 T N -2.698 111.883 114.554 0.046 0.000 3.337 66 T HA 0.235 4.585 4.350 0.001 0.000 0.299 66 T C -0.244 174.481 174.700 0.041 0.000 0.998 66 T CA 0.410 62.538 62.100 0.048 0.000 0.948 66 T CB -0.414 68.480 68.868 0.043 0.000 1.170 66 T HN 0.636 nan 8.240 nan 0.000 0.508 67 D N 1.271 121.694 120.400 0.038 0.000 2.349 67 D HA 0.377 5.017 4.640 0.001 0.000 0.224 67 D C 1.698 178.018 176.300 0.034 0.000 1.029 67 D CA 0.516 54.535 54.000 0.032 0.000 0.879 67 D CB -0.376 40.442 40.800 0.029 0.000 0.906 67 D HN 0.533 nan 8.370 nan 0.000 0.528 68 G N -0.641 108.184 108.800 0.042 0.000 2.148 68 G HA2 -0.259 3.701 3.960 0.001 0.000 0.203 68 G HA3 -0.259 3.701 3.960 0.001 0.000 0.203 68 G C 0.428 175.357 174.900 0.048 0.000 0.993 68 G CA -0.007 45.119 45.100 0.043 0.000 0.661 68 G HN 0.344 nan 8.290 nan 0.000 0.518 69 S N -0.069 115.663 115.700 0.054 0.000 2.596 69 S HA 0.571 5.042 4.470 0.001 0.000 0.260 69 S C 1.258 175.907 174.600 0.081 0.000 1.336 69 S CA 0.229 58.465 58.200 0.059 0.000 0.993 69 S CB 1.005 64.239 63.200 0.058 0.000 0.923 69 S HN 1.271 nan 8.310 nan 0.000 0.567 70 G N 0.065 108.917 108.800 0.087 0.000 2.580 70 G HA2 0.446 4.406 3.960 0.001 0.000 0.278 70 G HA3 0.446 4.406 3.960 0.001 0.000 0.278 70 G C -0.811 174.183 174.900 0.157 0.000 1.212 70 G CA -0.478 44.696 45.100 0.123 0.000 0.939 70 G HN 0.557 nan 8.290 nan 0.000 0.513 71 T N 0.842 115.533 114.554 0.229 0.000 2.770 71 T HA 0.549 4.900 4.350 0.001 0.000 0.297 71 T C 0.533 175.364 174.700 0.217 0.000 0.997 71 T CA -0.036 62.204 62.100 0.233 0.000 0.949 71 T CB 1.006 70.047 68.868 0.290 0.000 0.941 71 T HN 0.802 nan 8.240 nan 0.000 0.457 72 A N 4.120 127.040 122.820 0.168 0.000 2.440 72 A HA 0.676 4.996 4.320 0.001 0.000 0.251 72 A C -0.166 177.527 177.584 0.183 0.000 1.089 72 A CA -0.274 51.854 52.037 0.151 0.000 0.779 72 A CB -0.271 18.793 19.000 0.106 0.000 1.022 72 A HN 0.794 nan 8.150 nan 0.000 0.492 73 L N -0.444 120.891 121.223 0.187 0.000 2.510 73 L HA 1.057 5.397 4.340 0.001 0.000 0.252 73 L C -0.019 176.970 176.870 0.199 0.000 1.091 73 L CA -0.174 54.798 54.840 0.221 0.000 0.888 73 L CB 1.120 43.330 42.059 0.251 0.000 1.507 73 L HN 1.160 nan 8.230 nan 0.000 0.407 74 G N -1.642 107.300 108.800 0.236 0.000 2.632 74 G HA2 0.621 4.582 3.960 0.001 0.000 0.292 74 G HA3 0.621 4.582 3.960 0.001 0.000 0.292 74 G C -2.509 172.577 174.900 0.310 0.000 1.465 74 G CA -0.120 45.088 45.100 0.180 0.000 0.824 74 G HN 1.388 nan 8.290 nan 0.000 0.509 75 W N -0.491 120.846 121.300 0.062 0.000 3.025 75 W HA 0.816 5.476 4.660 0.001 0.000 0.343 75 W C -1.113 175.479 176.519 0.122 0.000 1.246 75 W CA -1.268 56.083 57.345 0.010 0.000 1.178 75 W CB 1.062 30.424 29.460 -0.164 0.000 1.463 75 W HN 0.608 nan 8.180 nan 0.000 0.578 76 T N 1.814 116.536 114.554 0.280 0.000 2.861 76 T HA 0.608 4.959 4.350 0.001 0.000 0.287 76 T C -1.493 173.269 174.700 0.103 0.000 1.003 76 T CA -0.613 61.561 62.100 0.124 0.000 0.977 76 T CB 1.777 70.653 68.868 0.013 0.000 0.996 76 T HN 0.440 nan 8.240 nan 0.000 0.448 77 V N 2.309 122.190 119.914 -0.055 0.000 2.483 77 V HA 0.733 4.854 4.120 0.001 0.000 0.297 77 V C -0.021 175.642 176.094 -0.718 0.000 1.027 77 V CA -0.975 61.078 62.300 -0.411 0.000 0.855 77 V CB 1.567 32.927 31.823 -0.771 0.000 0.995 77 V HN 1.105 nan 8.190 nan 0.000 0.424 78 A N 4.146 126.669 122.820 -0.496 0.000 2.289 78 A HA 0.544 4.865 4.320 0.001 0.000 0.298 78 A C -0.484 176.839 177.584 -0.434 0.000 1.208 78 A CA -0.418 51.379 52.037 -0.399 0.000 0.845 78 A CB 0.177 19.090 19.000 -0.145 0.000 1.125 78 A HN 0.944 nan 8.150 nan 0.000 0.517 79 W N 2.579 123.794 121.300 -0.143 0.000 1.564 79 W HA 0.349 5.010 4.660 0.002 0.000 0.448 79 W C 0.742 177.286 176.519 0.041 0.000 0.601 79 W CA -0.002 57.179 57.345 -0.273 0.000 2.326 79 W CB 0.055 29.304 29.460 -0.351 0.000 1.355 79 W HN 0.624 nan 8.180 nan 0.000 0.382 80 K N 2.838 123.438 120.400 0.333 0.000 2.541 80 K HA 0.219 4.540 4.320 0.001 0.000 0.250 80 K C -0.524 176.204 176.600 0.214 0.000 0.950 80 K CA -0.546 55.893 56.287 0.254 0.000 0.805 80 K CB 0.773 33.338 32.500 0.109 0.000 1.166 80 K HN 0.153 nan 8.250 nan 0.000 0.430 81 N N 1.739 120.479 118.700 0.067 0.000 3.167 81 N HA 0.212 4.953 4.740 0.001 0.000 0.323 81 N C 0.428 175.785 175.510 -0.255 0.000 1.478 81 N CA -0.709 52.205 53.050 -0.227 0.000 0.753 81 N CB 0.084 38.200 38.487 -0.619 0.000 1.721 81 N HN 0.596 nan 8.380 nan 0.000 0.618 82 N N -0.370 118.070 118.700 -0.434 0.000 2.069 82 N HA -0.275 4.466 4.740 0.001 0.000 0.196 82 N C 0.834 176.243 175.510 -0.169 0.000 1.024 82 N CA 2.264 55.112 53.050 -0.336 0.000 0.869 82 N CB -0.586 37.587 38.487 -0.523 0.000 1.035 82 N HN 0.631 nan 8.380 nan 0.000 0.434 83 Y N 0.766 121.052 120.300 -0.024 0.000 2.479 83 Y HA 0.305 4.856 4.550 0.001 0.000 0.283 83 Y C 1.553 177.465 175.900 0.021 0.000 1.109 83 Y CA -0.347 57.750 58.100 -0.005 0.000 1.239 83 Y CB 0.097 38.548 38.460 -0.015 0.000 1.108 83 Y HN 0.057 nan 8.280 nan 0.000 0.548 84 R N 0.579 121.173 120.500 0.158 0.000 2.846 84 R HA 0.519 4.860 4.340 0.001 0.000 0.263 84 R C -1.769 174.597 176.300 0.110 0.000 1.080 84 R CA -0.899 55.288 56.100 0.145 0.000 0.961 84 R CB 1.391 31.811 30.300 0.201 0.000 1.231 84 R HN 0.035 nan 8.270 nan 0.000 0.465 85 N N -0.965 117.751 118.700 0.026 0.000 2.655 85 N HA 0.312 5.053 4.740 0.001 0.000 0.277 85 N C -1.148 174.177 175.510 -0.309 0.000 1.177 85 N CA -0.005 52.983 53.050 -0.103 0.000 0.882 85 N CB 2.024 40.419 38.487 -0.155 0.000 1.481 85 N HN 0.720 nan 8.380 nan 0.000 0.547 86 A N 2.157 124.876 122.820 -0.168 0.000 2.345 86 A HA 0.175 4.496 4.320 0.001 0.000 0.225 86 A C 0.037 177.555 177.584 -0.109 0.000 1.243 86 A CA 0.031 51.978 52.037 -0.149 0.000 0.875 86 A CB -0.520 18.443 19.000 -0.062 0.000 0.929 86 A HN 0.762 nan 8.150 nan 0.000 0.502 87 H N 0.591 119.707 119.070 0.077 0.000 2.604 87 H HA -0.159 4.398 4.556 0.001 0.000 0.321 87 H C 0.027 175.386 175.328 0.052 0.000 1.132 87 H CA 0.976 57.055 56.048 0.052 0.000 1.129 87 H CB -2.213 27.566 29.762 0.027 0.000 1.526 87 H HN 0.775 nan 8.280 nan 0.000 0.415 88 S N -1.825 113.970 115.700 0.158 0.000 2.565 88 S HA 0.902 5.372 4.470 0.001 0.000 0.269 88 S C -0.648 174.060 174.600 0.181 0.000 1.153 88 S CA -0.520 57.775 58.200 0.157 0.000 0.835 88 S CB 3.035 66.317 63.200 0.137 0.000 1.122 88 S HN 0.859 nan 8.310 nan 0.000 0.462 89 A N 0.821 123.695 122.820 0.089 0.000 2.486 89 A HA 0.857 5.178 4.320 0.001 0.000 0.300 89 A C -0.541 176.991 177.584 -0.086 0.000 1.048 89 A CA -0.707 51.282 52.037 -0.079 0.000 0.696 89 A CB 1.783 20.722 19.000 -0.101 0.000 1.278 89 A HN 0.790 nan 8.150 nan 0.000 0.405 90 T N 1.900 116.306 114.554 -0.246 0.000 2.856 90 T HA 0.728 5.079 4.350 0.001 0.000 0.283 90 T C -0.093 174.288 174.700 -0.531 0.000 1.008 90 T CA -0.081 61.755 62.100 -0.441 0.000 0.997 90 T CB 1.388 69.775 68.868 -0.801 0.000 0.992 90 T HN 0.998 nan 8.240 nan 0.000 0.454 91 T N 0.202 114.468 114.554 -0.480 0.000 2.841 91 T HA 0.625 4.976 4.350 0.001 0.000 0.283 91 T C -1.040 173.386 174.700 -0.457 0.000 1.000 91 T CA -0.898 60.999 62.100 -0.338 0.000 0.977 91 T CB 1.184 69.954 68.868 -0.162 0.000 0.979 91 T HN 0.534 nan 8.240 nan 0.000 0.446 92 W N 1.745 122.723 121.300 -0.537 0.000 2.529 92 W HA 0.579 5.240 4.660 0.001 0.000 0.321 92 W C 0.106 176.349 176.519 -0.460 0.000 1.047 92 W CA -0.864 56.135 57.345 -0.577 0.000 1.216 92 W CB 2.133 30.822 29.460 -1.285 0.000 1.357 92 W HN 0.728 nan 8.180 nan 0.000 0.489 93 S N 2.119 117.805 115.700 -0.022 0.000 2.502 93 S HA 0.895 5.366 4.470 0.001 0.000 0.304 93 S C -0.164 174.477 174.600 0.069 0.000 1.097 93 S CA -0.026 58.182 58.200 0.014 0.000 1.045 93 S CB 1.414 64.619 63.200 0.009 0.000 1.019 93 S HN 0.763 nan 8.310 nan 0.000 0.481 94 G N 2.718 111.579 108.800 0.101 0.000 2.427 94 G HA2 0.505 4.466 3.960 0.001 0.000 0.306 94 G HA3 0.505 4.466 3.960 0.001 0.000 0.306 94 G C -2.216 172.778 174.900 0.156 0.000 1.280 94 G CA -0.743 44.440 45.100 0.138 0.000 0.837 94 G HN 0.876 nan 8.290 nan 0.000 0.482 95 Q N -1.144 118.757 119.800 0.168 0.000 2.389 95 Q HA 0.610 4.950 4.340 0.001 0.000 0.277 95 Q C -1.735 174.389 176.000 0.206 0.000 1.082 95 Q CA -1.081 54.830 55.803 0.179 0.000 0.810 95 Q CB 2.788 31.611 28.738 0.142 0.000 1.374 95 Q HN 0.715 nan 8.270 nan 0.000 0.422 96 Y N 1.602 121.954 120.300 0.087 0.000 2.335 96 Y HA 0.455 5.006 4.550 0.001 0.000 0.331 96 Y C -1.191 174.772 175.900 0.106 0.000 1.094 96 Y CA -0.400 57.746 58.100 0.077 0.000 1.253 96 Y CB 1.145 39.633 38.460 0.046 0.000 1.203 96 Y HN 0.474 nan 8.280 nan 0.000 0.508 97 V N 7.580 127.279 119.914 -0.359 0.000 2.326 97 V HA 0.437 4.558 4.120 0.001 0.000 0.281 97 V C 0.718 176.486 176.094 -0.543 0.000 1.015 97 V CA -0.533 61.592 62.300 -0.292 0.000 0.823 97 V CB 0.654 32.414 31.823 -0.105 0.000 1.009 97 V HN 1.083 nan 8.190 nan 0.000 0.436 98 G N 2.723 111.249 108.800 -0.458 0.000 2.684 98 G HA2 0.629 4.590 3.960 0.001 0.000 0.255 98 G HA3 0.629 4.590 3.960 0.001 0.000 0.255 98 G C 0.293 175.118 174.900 -0.124 0.000 1.219 98 G CA 0.492 45.414 45.100 -0.297 0.000 0.901 98 G HN 1.433 nan 8.290 nan 0.000 0.548 99 G N -2.248 106.526 108.800 -0.044 0.000 2.369 99 G HA2 0.519 4.480 3.960 0.001 0.000 0.293 99 G HA3 0.519 4.480 3.960 0.001 0.000 0.293 99 G C 0.730 175.622 174.900 -0.015 0.000 1.301 99 G CA 0.399 45.485 45.100 -0.023 0.000 0.913 99 G HN 1.483 nan 8.290 nan 0.000 0.540 100 A N -0.862 121.952 122.820 -0.010 0.000 1.940 100 A HA 0.243 4.564 4.320 0.001 0.000 0.219 100 A C 1.120 178.695 177.584 -0.015 0.000 1.176 100 A CA 2.633 54.665 52.037 -0.008 0.000 0.631 100 A CB -0.196 18.802 19.000 -0.004 0.000 0.814 100 A HN 0.662 nan 8.150 nan 0.000 0.446 101 E N -0.556 119.633 120.200 -0.018 0.000 2.207 101 E HA 0.611 4.962 4.350 0.001 0.000 0.250 101 E C -0.609 175.971 176.600 -0.033 0.000 0.890 101 E CA -0.089 56.299 56.400 -0.021 0.000 0.749 101 E CB 0.913 30.612 29.700 -0.003 0.000 1.193 101 E HN 0.414 nan 8.360 nan 0.000 0.423 102 A N 4.519 127.308 122.820 -0.052 0.000 2.440 102 A HA 0.613 4.934 4.320 0.001 0.000 0.251 102 A C 0.002 177.631 177.584 0.075 0.000 1.089 102 A CA -0.081 51.923 52.037 -0.056 0.000 0.779 102 A CB 0.381 19.366 19.000 -0.026 0.000 1.022 102 A HN 0.575 nan 8.150 nan 0.000 0.492 103 R N 0.935 121.486 120.500 0.085 0.000 2.771 103 R HA 0.661 5.002 4.340 0.001 0.000 0.274 103 R C -1.566 174.849 176.300 0.192 0.000 0.987 103 R CA -0.646 55.587 56.100 0.222 0.000 0.908 103 R CB 2.151 32.507 30.300 0.094 0.000 1.213 103 R HN 0.667 nan 8.270 nan 0.000 0.468 104 I N 1.842 122.555 120.570 0.238 0.000 2.418 104 I HA 0.285 4.455 4.170 0.001 0.000 0.287 104 I C -0.810 175.481 176.117 0.291 0.000 1.008 104 I CA -0.681 60.727 61.300 0.181 0.000 1.104 104 I CB 1.747 39.760 38.000 0.022 0.000 1.264 104 I HN 0.324 nan 8.210 nan 0.000 0.438 105 N N 4.884 123.722 118.700 0.230 0.000 2.424 105 N HA 0.497 5.238 4.740 0.001 0.000 0.271 105 N C -0.524 175.133 175.510 0.245 0.000 0.985 105 N CA -0.279 52.909 53.050 0.229 0.000 0.921 105 N CB 2.127 40.704 38.487 0.149 0.000 1.149 105 N HN 0.647 nan 8.380 nan 0.000 0.492 106 T N -0.998 113.742 114.554 0.311 0.000 2.901 106 T HA 0.484 4.834 4.350 0.001 0.000 0.293 106 T C -0.685 174.180 174.700 0.274 0.000 1.084 106 T CA -0.895 61.387 62.100 0.304 0.000 1.008 106 T CB 2.217 71.350 68.868 0.442 0.000 1.170 106 T HN 0.215 nan 8.240 nan 0.000 0.509 107 Q N 1.176 121.081 119.800 0.176 0.000 2.365 107 Q HA 0.445 4.786 4.340 0.001 0.000 0.269 107 Q C -1.048 174.977 176.000 0.041 0.000 1.061 107 Q CA -0.813 55.021 55.803 0.052 0.000 0.816 107 Q CB 2.636 31.359 28.738 -0.026 0.000 1.325 107 Q HN 0.884 nan 8.270 nan 0.000 0.446 108 W N 2.058 123.280 121.300 -0.130 0.000 2.882 108 W HA 0.734 5.395 4.660 0.001 0.000 0.345 108 W C -1.908 174.436 176.519 -0.292 0.000 1.125 108 W CA -1.077 56.048 57.345 -0.367 0.000 1.167 108 W CB 0.845 29.859 29.460 -0.743 0.000 1.431 108 W HN 0.408 nan 8.180 nan 0.000 0.543 109 L N 3.639 124.898 121.223 0.059 0.000 2.376 109 L HA 0.386 4.726 4.340 0.001 0.000 0.275 109 L C -0.949 175.969 176.870 0.080 0.000 0.987 109 L CA -1.004 53.856 54.840 0.032 0.000 0.828 109 L CB 1.872 43.897 42.059 -0.057 0.000 1.249 109 L HN 0.278 nan 8.230 nan 0.000 0.409 110 L N 3.486 124.819 121.223 0.183 0.000 2.294 110 L HA 0.572 4.913 4.340 0.001 0.000 0.283 110 L C -0.436 176.456 176.870 0.036 0.000 1.015 110 L CA 0.267 55.156 54.840 0.083 0.000 0.831 110 L CB 1.517 43.643 42.059 0.112 0.000 1.217 110 L HN 0.461 nan 8.230 nan 0.000 0.420 111 T N 3.096 117.652 114.554 0.005 0.000 2.797 111 T HA 0.622 4.973 4.350 0.001 0.000 0.279 111 T C -0.246 174.460 174.700 0.011 0.000 0.991 111 T CA -0.500 61.597 62.100 -0.005 0.000 0.979 111 T CB 1.207 70.066 68.868 -0.016 0.000 0.943 111 T HN 0.631 nan 8.240 nan 0.000 0.444 112 S N 1.514 117.214 115.700 -0.000 0.000 2.509 112 S HA 0.656 5.127 4.470 0.001 0.000 0.297 112 S C 0.730 175.334 174.600 0.007 0.000 1.118 112 S CA -1.014 57.197 58.200 0.018 0.000 1.074 112 S CB 1.527 64.727 63.200 0.001 0.000 1.038 112 S HN 0.933 nan 8.310 nan 0.000 0.498 113 G N 1.937 110.755 108.800 0.031 0.000 2.340 113 G HA2 0.440 4.401 3.960 0.001 0.000 0.245 113 G HA3 0.440 4.401 3.960 0.001 0.000 0.245 113 G C 0.100 174.987 174.900 -0.022 0.000 1.294 113 G CA -0.135 44.966 45.100 0.000 0.000 0.896 113 G HN 0.753 nan 8.290 nan 0.000 0.522 114 T N -1.008 113.525 114.554 -0.035 0.000 2.883 114 T HA 0.723 5.074 4.350 0.001 0.000 0.296 114 T C 0.452 175.133 174.700 -0.032 0.000 1.117 114 T CA -0.165 61.908 62.100 -0.045 0.000 1.006 114 T CB 1.563 70.389 68.868 -0.070 0.000 1.191 114 T HN 0.811 nan 8.240 nan 0.000 0.508 115 T N -1.077 113.462 114.554 -0.026 0.000 2.754 115 T HA 0.314 4.665 4.350 0.001 0.000 0.286 115 T C 1.169 175.873 174.700 0.006 0.000 0.997 115 T CA -0.374 61.721 62.100 -0.009 0.000 0.982 115 T CB 0.662 69.529 68.868 -0.001 0.000 1.027 115 T HN 0.843 nan 8.240 nan 0.000 0.529 116 E N 0.438 120.649 120.200 0.019 0.000 2.085 116 E HA -0.195 4.156 4.350 0.001 0.000 0.194 116 E C 2.220 178.863 176.600 0.073 0.000 0.994 116 E CA 1.232 57.655 56.400 0.038 0.000 0.801 116 E CB -0.519 29.201 29.700 0.032 0.000 0.743 116 E HN 0.814 nan 8.360 nan 0.000 0.453 117 A N 0.456 123.322 122.820 0.077 0.000 2.209 117 A HA -0.066 4.255 4.320 0.001 0.000 0.212 117 A C 1.375 179.087 177.584 0.214 0.000 1.158 117 A CA 0.798 52.914 52.037 0.132 0.000 0.742 117 A CB -0.015 19.045 19.000 0.100 0.000 0.790 117 A HN 0.173 nan 8.150 nan 0.000 0.472 118 N N -1.020 117.736 118.700 0.094 0.000 2.177 118 N HA 0.253 4.994 4.740 0.001 0.000 0.218 118 N C 1.334 176.723 175.510 -0.201 0.000 1.182 118 N CA 0.698 53.706 53.050 -0.069 0.000 0.882 118 N CB 0.312 38.733 38.487 -0.110 0.000 1.052 118 N HN 0.336 nan 8.380 nan 0.000 0.519 119 A N 1.001 123.812 122.820 -0.014 0.000 2.024 119 A HA -0.138 4.182 4.320 0.001 0.000 0.220 119 A C 1.865 179.433 177.584 -0.027 0.000 1.164 119 A CA 1.013 53.040 52.037 -0.017 0.000 0.643 119 A CB -0.882 18.150 19.000 0.053 0.000 0.806 119 A HN 0.636 nan 8.150 nan 0.000 0.451 120 W N 0.967 122.264 121.300 -0.006 0.000 2.467 120 W HA -0.028 4.632 4.660 0.001 0.000 0.275 120 W C 0.937 177.451 176.519 -0.008 0.000 1.239 120 W CA 1.166 58.506 57.345 -0.008 0.000 1.266 120 W CB -0.382 29.073 29.460 -0.008 0.000 1.112 120 W HN 0.456 nan 8.180 nan 0.000 0.576 121 K N 1.736 121.557 120.400 -0.965 0.000 2.576 121 K HA 0.209 4.529 4.320 0.001 0.000 0.209 121 K C 1.016 177.355 176.600 -0.434 0.000 1.049 121 K CA 0.591 56.341 56.287 -0.895 0.000 1.140 121 K CB -0.099 31.530 32.500 -1.452 0.000 0.871 121 K HN 0.023 nan 8.250 nan 0.000 0.479 122 S N -0.428 115.117 115.700 -0.258 0.000 2.503 122 S HA 0.040 4.510 4.470 0.001 0.000 0.217 122 S C 0.469 175.014 174.600 -0.092 0.000 0.999 122 S CA -0.118 57.991 58.200 -0.152 0.000 0.914 122 S CB 0.019 63.158 63.200 -0.100 0.000 0.782 122 S HN 0.215 nan 8.310 nan 0.000 0.520 123 T N 2.634 117.141 114.554 -0.078 0.000 2.812 123 T HA 0.614 4.964 4.350 0.001 0.000 0.282 123 T C -0.591 174.085 174.700 -0.039 0.000 0.990 123 T CA -0.605 61.470 62.100 -0.042 0.000 0.960 123 T CB 1.617 70.465 68.868 -0.034 0.000 0.948 123 T HN 0.169 nan 8.240 nan 0.000 0.438 124 L N 2.616 123.840 121.223 0.003 0.000 2.375 124 L HA 0.819 5.159 4.340 0.001 0.000 0.268 124 L C -0.187 176.623 176.870 -0.099 0.000 1.058 124 L CA -1.018 53.823 54.840 0.002 0.000 0.803 124 L CB 1.579 43.725 42.059 0.146 0.000 1.212 124 L HN 0.343 nan 8.230 nan 0.000 0.451 125 V N 0.836 120.563 119.914 -0.312 0.000 2.876 125 V HA 0.978 5.099 4.120 0.001 0.000 0.312 125 V C -0.254 175.220 176.094 -1.033 0.000 1.085 125 V CA 0.162 62.100 62.300 -0.603 0.000 0.945 125 V CB 1.843 33.459 31.823 -0.345 0.000 1.017 125 V HN 0.873 nan 8.190 nan 0.000 0.428 126 G N 3.780 111.559 108.800 -1.702 0.000 2.634 126 G HA2 0.702 4.663 3.960 0.001 0.000 0.309 126 G HA3 0.702 4.663 3.960 0.001 0.000 0.309 126 G C -1.546 172.680 174.900 -1.123 0.000 1.299 126 G CA -0.044 44.192 45.100 -1.439 0.000 0.798 126 G HN 1.620 nan 8.290 nan 0.000 0.490 127 H N -1.723 117.058 119.070 -0.481 0.000 3.016 127 H HA 0.840 5.396 4.556 0.001 0.000 0.362 127 H C -1.964 173.536 175.328 0.286 0.000 1.233 127 H CA -0.878 55.132 56.048 -0.063 0.000 1.124 127 H CB 2.881 32.610 29.762 -0.056 0.000 1.850 127 H HN 0.514 nan 8.280 nan 0.000 0.549 128 D N 0.148 120.808 120.400 0.434 0.000 2.717 128 D HA 0.370 5.010 4.640 0.001 0.000 0.223 128 D C -1.149 175.302 176.300 0.252 0.000 1.240 128 D CA -0.339 53.845 54.000 0.307 0.000 0.801 128 D CB 2.948 43.983 40.800 0.393 0.000 1.556 128 D HN 0.684 nan 8.370 nan 0.000 0.462 129 T N 2.046 116.639 114.554 0.065 0.000 2.824 129 T HA 0.574 4.925 4.350 0.001 0.000 0.282 129 T C -0.652 173.996 174.700 -0.086 0.000 0.993 129 T CA -0.335 61.822 62.100 0.096 0.000 0.967 129 T CB 0.400 69.332 68.868 0.107 0.000 0.960 129 T HN 0.094 nan 8.240 nan 0.000 0.441 130 F N 1.409 121.455 119.950 0.160 0.000 2.492 130 F HA 0.668 5.196 4.527 0.001 0.000 0.327 130 F C 0.877 176.725 175.800 0.081 0.000 1.079 130 F CA -0.719 57.336 58.000 0.092 0.000 0.967 130 F CB 2.093 41.186 39.000 0.155 0.000 1.169 130 F HN 0.381 nan 8.300 nan 0.000 0.472 131 T N 1.983 116.522 114.554 -0.025 0.000 2.876 131 T HA 0.349 4.700 4.350 0.001 0.000 0.289 131 T C -1.077 173.414 174.700 -0.347 0.000 1.014 131 T CA -0.872 61.128 62.100 -0.167 0.000 0.986 131 T CB 1.256 69.928 68.868 -0.327 0.000 1.021 131 T HN 0.648 nan 8.240 nan 0.000 0.458 132 K N 3.533 123.656 120.400 -0.461 0.000 2.205 132 K HA 0.509 4.830 4.320 0.001 0.000 0.279 132 K C 0.315 176.660 176.600 -0.425 0.000 1.027 132 K CA -0.814 54.867 56.287 -1.010 0.000 0.932 132 K CB 0.787 32.437 32.500 -1.416 0.000 1.032 132 K HN 0.645 nan 8.250 nan 0.000 0.466 133 V N 1.391 121.097 119.914 -0.346 0.000 2.655 133 V HA 0.210 4.331 4.120 0.001 0.000 0.300 133 V C -0.284 175.708 176.094 -0.170 0.000 1.044 133 V CA -0.188 62.038 62.300 -0.123 0.000 1.095 133 V CB 0.419 32.178 31.823 -0.107 0.000 0.952 133 V HN 0.715 nan 8.190 nan 0.000 0.485 134 K N 4.018 124.360 120.400 -0.096 0.000 2.185 134 K HA 0.622 4.943 4.320 0.001 0.000 0.240 134 K C -2.482 174.076 176.600 -0.072 0.000 0.983 134 K CA -1.782 54.453 56.287 -0.087 0.000 0.873 134 K CB 0.939 33.404 32.500 -0.058 0.000 1.118 134 K HN 0.600 nan 8.250 nan 0.000 0.441 135 P HA -0.017 nan 4.420 nan 0.000 0.271 135 P C -0.566 176.708 177.300 -0.044 0.000 1.218 135 P CA -0.381 62.688 63.100 -0.052 0.000 0.780 135 P CB 0.559 32.233 31.700 -0.043 0.000 0.901 136 S N 1.165 116.839 115.700 -0.043 0.000 2.558 136 S HA 0.186 4.656 4.470 0.001 0.000 0.288 136 S C 1.479 176.061 174.600 -0.030 0.000 1.318 136 S CA -0.022 58.155 58.200 -0.038 0.000 1.056 136 S CB 0.475 63.652 63.200 -0.039 0.000 0.853 136 S HN 0.542 nan 8.310 nan 0.000 0.505 137 A N 3.649 126.453 122.820 -0.027 0.000 1.948 137 A HA 0.037 4.358 4.320 0.001 0.000 0.220 137 A C 2.427 179.999 177.584 -0.020 0.000 1.177 137 A CA 1.959 53.983 52.037 -0.022 0.000 0.636 137 A CB -1.617 17.371 19.000 -0.020 0.000 0.815 137 A HN 1.524 nan 8.150 nan 0.000 0.449 138 A N -0.736 122.071 122.820 -0.022 0.000 2.067 138 A HA 0.017 4.338 4.320 0.001 0.000 0.219 138 A C 2.172 179.745 177.584 -0.019 0.000 1.158 138 A CA 1.762 53.788 52.037 -0.020 0.000 0.661 138 A CB -0.503 18.484 19.000 -0.021 0.000 0.801 138 A HN 0.470 nan 8.150 nan 0.000 0.452 139 S N -1.912 113.775 115.700 -0.022 0.000 2.593 139 S HA 0.380 4.850 4.470 0.001 0.000 0.217 139 S C 1.366 175.955 174.600 -0.019 0.000 0.966 139 S CA 0.749 58.936 58.200 -0.021 0.000 0.914 139 S CB 0.355 63.540 63.200 -0.025 0.000 0.776 139 S HN 1.481 nan 8.310 nan 0.000 0.523 140 G N 0.678 109.468 108.800 -0.018 0.000 2.229 140 G HA2 0.090 4.050 3.960 0.001 0.000 0.189 140 G HA3 0.090 4.050 3.960 0.001 0.000 0.189 140 G C 0.703 175.593 174.900 -0.017 0.000 1.000 140 G CA -0.048 45.043 45.100 -0.016 0.000 0.663 140 G HN 1.111 nan 8.290 nan 0.000 0.493 141 G N -0.006 108.782 108.800 -0.020 0.000 2.582 141 G HA2 0.379 4.339 3.960 0.001 0.000 0.288 141 G HA3 0.379 4.339 3.960 0.001 0.000 0.288 141 G C 1.504 176.392 174.900 -0.021 0.000 1.247 141 G CA 1.962 47.050 45.100 -0.021 0.000 0.972 141 G HN 2.796 nan 8.290 nan 0.000 0.557 142 G N -2.456 106.333 108.800 -0.018 0.000 2.756 142 G HA2 0.412 4.373 3.960 0.001 0.000 0.678 142 G HA3 0.412 4.373 3.960 0.001 0.000 0.678 142 G C 0.397 175.285 174.900 -0.021 0.000 1.349 142 G CA 0.957 46.047 45.100 -0.016 0.000 0.847 142 G HN 2.679 nan 8.290 nan 0.000 0.548 143 S N 0.000 115.689 115.700 -0.019 0.000 2.498 143 S HA 0.000 4.471 4.470 0.001 0.000 0.327 143 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 143 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517