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 2ol0_1_C DATA FIRST_RESID 7 DATA SEQUENCE NSPVRFVKET NRAKSPTRQS PGAAGYDLYS AYDYTIPPGE RQLIKTDISM DATA SEQUENCE SMPKFCYGRI APRSGLSLKG IDIGGGVIDE DYRGNIGVIL INNGKCTFNV DATA SEQUENCE NTGDRIAQLI YQRIYYPELE EVQSL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.508 175.510 -0.003 0.000 1.280 7 N CA 0.000 53.050 53.050 0.001 0.000 0.885 7 N CB 0.000 38.494 38.487 0.012 0.000 1.341 8 S N 1.373 117.070 115.700 -0.006 0.000 2.646 8 S HA 0.824 5.294 4.470 0.001 0.000 0.276 8 S C -2.565 172.023 174.600 -0.020 0.000 1.222 8 S CA -0.727 57.469 58.200 -0.007 0.000 1.014 8 S CB 1.035 64.234 63.200 -0.001 0.000 0.991 8 S HN 0.302 nan 8.310 nan 0.000 0.533 9 P HA 0.317 nan 4.420 nan 0.000 0.272 9 P C -1.097 176.189 177.300 -0.023 0.000 1.223 9 P CA -0.654 62.439 63.100 -0.011 0.000 0.784 9 P CB 0.334 32.043 31.700 0.015 0.000 0.923 10 V N 3.813 123.701 119.914 -0.043 0.000 2.432 10 V HA 0.157 4.278 4.120 0.001 0.000 0.271 10 V C 0.835 176.984 176.094 0.093 0.000 1.046 10 V CA -0.222 62.062 62.300 -0.027 0.000 0.945 10 V CB 0.094 31.825 31.823 -0.153 0.000 0.992 10 V HN 0.459 nan 8.190 nan 0.000 0.471 11 R N 5.262 125.806 120.500 0.073 0.000 2.340 11 R HA 0.543 4.883 4.340 0.001 0.000 0.300 11 R C -0.541 175.850 176.300 0.152 0.000 1.069 11 R CA -0.083 56.052 56.100 0.059 0.000 0.984 11 R CB 0.730 31.029 30.300 -0.003 0.000 1.003 11 R HN 0.690 nan 8.270 nan 0.000 0.459 12 F N -0.626 119.331 119.950 0.011 0.000 2.620 12 F HA 0.771 5.299 4.527 0.001 0.000 0.320 12 F C -1.165 174.647 175.800 0.019 0.000 1.069 12 F CA -1.378 56.635 58.000 0.022 0.000 0.953 12 F CB 1.138 40.162 39.000 0.041 0.000 1.322 12 F HN 0.071 nan 8.300 nan 0.000 0.479 13 V N 1.729 121.728 119.914 0.143 0.000 2.656 13 V HA 0.382 4.503 4.120 0.001 0.000 0.307 13 V C -0.699 175.492 176.094 0.163 0.000 1.051 13 V CA -1.205 61.115 62.300 0.034 0.000 0.893 13 V CB 2.014 33.845 31.823 0.014 0.000 0.999 13 V HN 0.729 nan 8.190 nan 0.000 0.426 14 K N 3.618 124.084 120.400 0.110 0.000 2.267 14 K HA 0.299 4.619 4.320 0.001 0.000 0.282 14 K C 0.454 177.102 176.600 0.081 0.000 1.078 14 K CA -0.443 55.923 56.287 0.132 0.000 0.903 14 K CB 1.223 33.793 32.500 0.116 0.000 1.111 14 K HN 0.547 nan 8.250 nan 0.000 0.475 15 E N 0.815 121.071 120.200 0.093 0.000 2.150 15 E HA -0.087 4.263 4.350 0.001 0.000 0.193 15 E C 1.043 177.687 176.600 0.073 0.000 0.985 15 E CA 1.057 57.503 56.400 0.078 0.000 0.814 15 E CB 0.132 29.889 29.700 0.095 0.000 0.752 15 E HN 0.743 nan 8.360 nan 0.000 0.466 16 T N -1.098 113.502 114.554 0.076 0.000 2.838 16 T HA 0.233 4.583 4.350 0.001 0.000 0.292 16 T C 0.594 175.313 174.700 0.032 0.000 1.113 16 T CA -0.546 61.590 62.100 0.059 0.000 1.008 16 T CB 1.041 69.960 68.868 0.084 0.000 1.259 16 T HN -0.114 nan 8.240 nan 0.000 0.520 17 N N 0.115 118.823 118.700 0.014 0.000 2.573 17 N HA -0.062 4.678 4.740 0.001 0.000 0.187 17 N C 1.292 176.783 175.510 -0.031 0.000 1.107 17 N CA 0.451 53.499 53.050 -0.003 0.000 0.918 17 N CB -0.508 37.975 38.487 -0.006 0.000 0.966 17 N HN 0.614 nan 8.380 nan 0.000 0.448 18 R N -0.296 120.168 120.500 -0.061 0.000 2.200 18 R HA 0.270 4.610 4.340 0.001 0.000 0.208 18 R C 0.538 176.775 176.300 -0.106 0.000 1.033 18 R CA 0.442 56.459 56.100 -0.139 0.000 1.000 18 R CB 0.017 30.127 30.300 -0.318 0.000 0.906 18 R HN 0.220 nan 8.270 nan 0.000 0.462 19 A N 2.015 124.816 122.820 -0.032 0.000 2.445 19 A HA 0.161 4.481 4.320 0.001 0.000 0.242 19 A C -0.295 177.305 177.584 0.026 0.000 1.075 19 A CA 0.260 52.315 52.037 0.031 0.000 0.777 19 A CB 0.311 19.368 19.000 0.095 0.000 1.013 19 A HN 0.114 nan 8.150 nan 0.000 0.493 20 K N 1.485 121.908 120.400 0.037 0.000 2.324 20 K HA 0.392 4.713 4.320 0.001 0.000 0.253 20 K C -0.548 176.094 176.600 0.070 0.000 0.932 20 K CA -0.428 55.836 56.287 -0.039 0.000 0.799 20 K CB 1.932 34.213 32.500 -0.365 0.000 1.154 20 K HN 0.678 nan 8.250 nan 0.000 0.425 21 S N 3.806 119.550 115.700 0.074 0.000 2.563 21 S HA 0.037 4.507 4.470 0.001 0.000 0.294 21 S C -2.308 172.305 174.600 0.021 0.000 1.279 21 S CA -0.781 57.423 58.200 0.007 0.000 1.069 21 S CB -0.248 63.057 63.200 0.175 0.000 0.828 21 S HN 0.348 nan 8.310 nan 0.000 0.497 22 P HA 0.154 nan 4.420 nan 0.000 0.267 22 P C -0.302 177.095 177.300 0.162 0.000 1.209 22 P CA -0.123 62.998 63.100 0.035 0.000 0.763 22 P CB 0.286 31.933 31.700 -0.088 0.000 0.816 23 T N 1.176 115.854 114.554 0.207 0.000 2.863 23 T HA 0.544 4.895 4.350 0.001 0.000 0.285 23 T C -0.224 174.461 174.700 -0.026 0.000 1.009 23 T CA -1.167 61.015 62.100 0.137 0.000 0.989 23 T CB 1.568 70.525 68.868 0.149 0.000 1.004 23 T HN 0.134 nan 8.240 nan 0.000 0.455 24 R N 1.592 121.972 120.500 -0.200 0.000 2.297 24 R HA 0.265 4.606 4.340 0.001 0.000 0.308 24 R C 1.348 177.556 176.300 -0.155 0.000 1.029 24 R CA -0.450 55.441 56.100 -0.348 0.000 0.929 24 R CB 1.013 30.971 30.300 -0.570 0.000 1.046 24 R HN 0.765 nan 8.270 nan 0.000 0.461 25 Q N 0.507 120.234 119.800 -0.123 0.000 2.167 25 Q HA -0.065 4.275 4.340 0.001 0.000 0.202 25 Q C 0.201 176.166 176.000 -0.058 0.000 0.970 25 Q CA 1.080 56.846 55.803 -0.062 0.000 0.855 25 Q CB 0.325 29.033 28.738 -0.050 0.000 0.911 25 Q HN 0.645 nan 8.270 nan 0.000 0.438 26 S N -1.892 113.760 115.700 -0.081 0.000 2.570 26 S HA 0.296 4.767 4.470 0.001 0.000 0.270 26 S C -2.526 172.028 174.600 -0.076 0.000 1.149 26 S CA -1.293 56.870 58.200 -0.062 0.000 0.837 26 S CB 1.607 64.779 63.200 -0.046 0.000 1.124 26 S HN -0.212 nan 8.310 nan 0.000 0.465 27 P HA 0.123 nan 4.420 nan 0.000 0.228 27 P C 1.030 178.304 177.300 -0.044 0.000 1.151 27 P CA 1.211 64.283 63.100 -0.046 0.000 0.770 27 P CB -0.480 31.205 31.700 -0.025 0.000 0.786 28 G N -0.820 107.953 108.800 -0.044 0.000 3.393 28 G HA2 0.395 4.355 3.960 0.001 0.000 0.255 28 G HA3 0.395 4.355 3.960 0.001 0.000 0.255 28 G C 0.429 175.300 174.900 -0.049 0.000 1.097 28 G CA 0.079 45.156 45.100 -0.038 0.000 0.780 28 G HN 0.412 nan 8.290 nan 0.000 0.540 29 A N 0.146 122.922 122.820 -0.074 0.000 2.363 29 A HA 0.701 5.022 4.320 0.001 0.000 0.270 29 A C 1.573 179.102 177.584 -0.091 0.000 1.121 29 A CA 0.358 52.342 52.037 -0.090 0.000 0.800 29 A CB 0.986 19.912 19.000 -0.123 0.000 1.052 29 A HN 0.600 nan 8.150 nan 0.000 0.493 30 A N 2.555 125.337 122.820 -0.065 0.000 1.930 30 A HA 0.379 4.700 4.320 0.001 0.000 0.217 30 A C 1.282 178.856 177.584 -0.017 0.000 1.175 30 A CA 1.686 53.703 52.037 -0.035 0.000 0.627 30 A CB -0.543 18.438 19.000 -0.032 0.000 0.815 30 A HN 1.489 nan 8.150 nan 0.000 0.443 31 G N -2.995 105.769 108.800 -0.061 0.000 2.685 31 G HA2 0.538 4.498 3.960 0.001 0.000 0.298 31 G HA3 0.538 4.498 3.960 0.001 0.000 0.298 31 G C -1.419 173.417 174.900 -0.107 0.000 1.277 31 G CA -0.624 44.473 45.100 -0.005 0.000 0.986 31 G HN 0.066 nan 8.290 nan 0.000 0.487 32 Y N 0.602 120.854 120.300 -0.080 0.000 2.331 32 Y HA 0.271 4.821 4.550 0.001 0.000 0.338 32 Y C 0.100 175.915 175.900 -0.142 0.000 0.976 32 Y CA -1.070 56.990 58.100 -0.068 0.000 1.137 32 Y CB 1.325 39.775 38.460 -0.018 0.000 1.172 32 Y HN 0.307 nan 8.280 nan 0.000 0.478 33 D N 4.117 124.473 120.400 -0.074 0.000 2.531 33 D HA 0.066 4.706 4.640 0.001 0.000 0.239 33 D C -0.382 175.670 176.300 -0.414 0.000 1.144 33 D CA 0.675 54.489 54.000 -0.310 0.000 0.869 33 D CB 0.726 41.254 40.800 -0.452 0.000 1.160 33 D HN 0.432 nan 8.370 nan 0.000 0.484 34 L N 2.832 123.804 121.223 -0.419 0.000 2.317 34 L HA 0.380 4.721 4.340 0.001 0.000 0.281 34 L C -0.540 176.097 176.870 -0.389 0.000 1.024 34 L CA -0.908 53.757 54.840 -0.292 0.000 0.810 34 L CB 0.735 42.717 42.059 -0.127 0.000 1.240 34 L HN 0.277 nan 8.230 nan 0.000 0.427 35 Y N 0.477 120.787 120.300 0.016 0.000 2.429 35 Y HA 0.311 4.862 4.550 0.001 0.000 0.342 35 Y C 0.540 176.467 175.900 0.044 0.000 1.004 35 Y CA -0.660 57.456 58.100 0.026 0.000 1.075 35 Y CB 2.095 40.563 38.460 0.013 0.000 1.214 35 Y HN 0.476 nan 8.280 nan 0.000 0.455 36 S N 1.085 116.917 115.700 0.221 0.000 2.533 36 S HA 0.373 4.843 4.470 0.001 0.000 0.282 36 S C 0.820 175.498 174.600 0.131 0.000 1.304 36 S CA 0.086 58.412 58.200 0.210 0.000 1.063 36 S CB 0.453 63.804 63.200 0.251 0.000 0.881 36 S HN 0.856 nan 8.310 nan 0.000 0.493 37 A N 4.519 127.386 122.820 0.079 0.000 2.308 37 A HA 0.409 4.729 4.320 0.001 0.000 0.217 37 A C -0.292 176.838 177.584 -0.757 0.000 1.216 37 A CA 0.234 52.095 52.037 -0.292 0.000 0.864 37 A CB 0.005 18.813 19.000 -0.319 0.000 0.902 37 A HN 0.802 nan 8.150 nan 0.000 0.499 38 Y N -1.143 119.229 120.300 0.119 0.000 2.677 38 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 38 Y C -0.920 174.860 175.900 -0.199 0.000 1.154 38 Y CA -1.684 56.355 58.100 -0.102 0.000 1.070 38 Y CB 1.017 39.316 38.460 -0.270 0.000 1.294 38 Y HN 0.003 nan 8.280 nan 0.000 0.475 39 D N 1.009 121.289 120.400 -0.201 0.000 2.233 39 D HA 0.338 4.978 4.640 0.001 0.000 0.240 39 D C -1.353 174.727 176.300 -0.366 0.000 1.074 39 D CA 0.093 53.993 54.000 -0.167 0.000 0.838 39 D CB 1.203 41.953 40.800 -0.084 0.000 1.124 39 D HN 0.365 nan 8.370 nan 0.000 0.475 40 Y N -0.187 120.145 120.300 0.052 0.000 2.553 40 Y HA 0.363 4.914 4.550 0.000 0.000 0.347 40 Y C 0.375 176.285 175.900 0.017 0.000 1.019 40 Y CA -0.862 57.266 58.100 0.047 0.000 1.032 40 Y CB 2.246 40.751 38.460 0.074 0.000 1.284 40 Y HN 0.012 nan 8.280 nan 0.000 0.466 41 T N 3.700 118.372 114.554 0.197 0.000 2.812 41 T HA 0.604 4.954 4.350 0.001 0.000 0.282 41 T C -0.741 174.046 174.700 0.146 0.000 0.990 41 T CA -0.515 61.657 62.100 0.121 0.000 0.960 41 T CB 0.307 69.217 68.868 0.069 0.000 0.948 41 T HN 0.366 nan 8.240 nan 0.000 0.438 42 I N 5.554 126.218 120.570 0.157 0.000 2.354 42 I HA 0.334 4.504 4.170 0.001 0.000 0.286 42 I C -2.418 173.777 176.117 0.131 0.000 1.007 42 I CA -2.618 58.773 61.300 0.151 0.000 1.167 42 I CB 1.695 39.810 38.000 0.192 0.000 1.320 42 I HN 0.285 nan 8.210 nan 0.000 0.458 43 P HA 0.187 nan 4.420 nan 0.000 0.272 43 P C -2.512 174.824 177.300 0.060 0.000 1.230 43 P CA -1.282 61.859 63.100 0.068 0.000 0.788 43 P CB -0.190 31.539 31.700 0.049 0.000 0.949 44 P HA 0.063 nan 4.420 nan 0.000 0.268 44 P C 0.880 178.192 177.300 0.019 0.000 1.205 44 P CA 1.116 64.235 63.100 0.032 0.000 0.771 44 P CB 0.008 31.726 31.700 0.028 0.000 0.858 45 G N 0.555 109.360 108.800 0.007 0.000 2.148 45 G HA2 -0.189 3.771 3.960 0.001 0.000 0.254 45 G HA3 -0.189 3.771 3.960 0.001 0.000 0.254 45 G C -0.001 174.900 174.900 0.002 0.000 0.981 45 G CA -0.106 44.995 45.100 0.001 0.000 0.670 45 G HN 0.537 nan 8.290 nan 0.000 0.528 46 E N -0.310 119.895 120.200 0.007 0.000 2.320 46 E HA 0.661 5.011 4.350 0.001 0.000 0.264 46 E C 0.512 177.112 176.600 0.000 0.000 0.923 46 E CA -0.801 55.605 56.400 0.009 0.000 0.796 46 E CB 1.541 31.255 29.700 0.024 0.000 1.262 46 E HN 0.695 nan 8.360 nan 0.000 0.428 47 R N 0.036 120.534 120.500 -0.004 0.000 2.854 47 R HA 0.673 5.013 4.340 0.001 0.000 0.271 47 R C -0.786 175.504 176.300 -0.017 0.000 0.996 47 R CA -0.976 55.113 56.100 -0.018 0.000 0.961 47 R CB 1.582 31.864 30.300 -0.029 0.000 1.182 47 R HN 0.292 nan 8.270 nan 0.000 0.479 48 Q N 1.618 121.392 119.800 -0.044 0.000 2.289 48 Q HA 0.286 4.627 4.340 0.001 0.000 0.270 48 Q C -1.894 174.024 176.000 -0.137 0.000 1.038 48 Q CA -0.856 54.899 55.803 -0.080 0.000 0.812 48 Q CB 1.949 30.627 28.738 -0.099 0.000 1.300 48 Q HN 0.658 nan 8.270 nan 0.000 0.427 49 L N 5.273 126.429 121.223 -0.112 0.000 2.456 49 L HA 0.361 4.701 4.340 0.001 0.000 0.277 49 L C -1.098 175.639 176.870 -0.221 0.000 1.124 49 L CA 0.349 55.124 54.840 -0.109 0.000 0.880 49 L CB 0.080 42.117 42.059 -0.035 0.000 1.192 49 L HN 0.622 nan 8.230 nan 0.000 0.463 50 I N 5.574 125.994 120.570 -0.250 0.000 2.315 50 I HA 0.238 4.408 4.170 0.001 0.000 0.291 50 I C 0.416 176.537 176.117 0.007 0.000 1.006 50 I CA -0.512 60.588 61.300 -0.333 0.000 1.265 50 I CB 0.881 38.718 38.000 -0.272 0.000 1.387 50 I HN 0.559 nan 8.210 nan 0.000 0.475 51 K N 4.072 124.607 120.400 0.226 0.000 2.276 51 K HA 0.212 4.532 4.320 0.001 0.000 0.283 51 K C 1.102 177.875 176.600 0.288 0.000 1.044 51 K CA -0.171 56.294 56.287 0.296 0.000 0.944 51 K CB 1.176 33.924 32.500 0.412 0.000 1.012 51 K HN 0.684 nan 8.250 nan 0.000 0.472 52 T N -1.975 112.700 114.554 0.201 0.000 3.037 52 T HA -0.012 4.338 4.350 0.001 0.000 0.252 52 T C 0.318 175.113 174.700 0.157 0.000 1.073 52 T CA 0.054 62.251 62.100 0.162 0.000 1.091 52 T CB -0.039 68.902 68.868 0.122 0.000 0.935 52 T HN 0.651 nan 8.240 nan 0.000 0.488 53 D N 0.526 121.040 120.400 0.191 0.000 3.012 53 D HA -0.104 4.536 4.640 0.001 0.000 0.222 53 D C -0.664 175.726 176.300 0.150 0.000 1.167 53 D CA 0.543 54.648 54.000 0.175 0.000 0.854 53 D CB -1.251 39.642 40.800 0.156 0.000 1.107 53 D HN 0.448 nan 8.370 nan 0.000 0.421 54 I N 0.731 121.392 120.570 0.151 0.000 2.377 54 I HA 0.292 4.462 4.170 0.001 0.000 0.293 54 I C 0.768 176.976 176.117 0.151 0.000 0.987 54 I CA -0.462 60.937 61.300 0.164 0.000 1.185 54 I CB 1.712 39.788 38.000 0.127 0.000 1.341 54 I HN -0.003 nan 8.210 nan 0.000 0.455 55 S N 7.386 123.176 115.700 0.151 0.000 2.566 55 S HA 0.932 5.402 4.470 0.001 0.000 0.298 55 S C -0.634 174.054 174.600 0.148 0.000 1.083 55 S CA -0.805 57.456 58.200 0.102 0.000 0.978 55 S CB 2.583 65.791 63.200 0.014 0.000 1.073 55 S HN 0.562 nan 8.310 nan 0.000 0.491 56 M N 0.724 120.397 119.600 0.122 0.000 2.520 56 M HA 0.529 5.010 4.480 0.001 0.000 0.283 56 M C -0.898 175.461 176.300 0.099 0.000 1.237 56 M CA -0.896 54.495 55.300 0.153 0.000 0.885 56 M CB 2.296 35.015 32.600 0.197 0.000 1.727 56 M HN 0.635 nan 8.290 nan 0.000 0.468 57 S N 2.339 118.089 115.700 0.085 0.000 2.409 57 S HA 0.520 4.990 4.470 0.001 0.000 0.308 57 S C 0.041 174.684 174.600 0.072 0.000 1.080 57 S CA -0.833 57.401 58.200 0.057 0.000 1.081 57 S CB 0.102 63.319 63.200 0.029 0.000 1.009 57 S HN 0.656 nan 8.310 nan 0.000 0.502 58 M N 4.061 123.718 119.600 0.096 0.000 2.240 58 M HA 0.326 4.807 4.480 0.001 0.000 0.333 58 M C -2.109 174.234 176.300 0.072 0.000 1.110 58 M CA -2.034 53.342 55.300 0.127 0.000 1.173 58 M CB -0.784 31.919 32.600 0.171 0.000 1.458 58 M HN 0.418 nan 8.290 nan 0.000 0.458 59 P HA 0.218 nan 4.420 nan 0.000 0.274 59 P C -0.752 176.579 177.300 0.053 0.000 1.237 59 P CA -0.290 62.818 63.100 0.013 0.000 0.793 59 P CB 0.583 32.247 31.700 -0.060 0.000 0.977 60 K N 0.766 121.191 120.400 0.042 0.000 2.295 60 K HA 0.183 4.504 4.320 0.001 0.000 0.270 60 K C -0.165 176.504 176.600 0.116 0.000 1.011 60 K CA -0.160 56.121 56.287 -0.011 0.000 0.953 60 K CB -0.254 32.224 32.500 -0.037 0.000 0.956 60 K HN 0.355 nan 8.250 nan 0.000 0.477 61 F N -0.664 119.373 119.950 0.145 0.000 3.074 61 F HA -0.285 4.242 4.527 0.000 0.000 0.287 61 F C 0.237 175.992 175.800 -0.074 0.000 0.932 61 F CA 0.198 58.180 58.000 -0.030 0.000 0.995 61 F CB -1.538 37.438 39.000 -0.040 0.000 0.966 61 F HN 0.494 nan 8.300 nan 0.000 0.721 62 C N 0.785 120.165 119.300 0.134 0.000 3.170 62 C HA 0.801 5.261 4.460 0.001 0.000 0.319 62 C C -0.794 174.347 174.990 0.250 0.000 1.260 62 C CA -0.917 58.189 59.018 0.146 0.000 1.374 62 C CB 1.499 29.322 27.740 0.138 0.000 1.739 62 C HN 0.525 nan 8.230 nan 0.000 0.479 63 Y N 1.637 121.984 120.300 0.078 0.000 2.576 63 Y HA 0.769 5.319 4.550 0.000 0.000 0.346 63 Y C -0.105 175.809 175.900 0.022 0.000 1.018 63 Y CA -0.638 57.504 58.100 0.069 0.000 1.050 63 Y CB 1.149 39.641 38.460 0.053 0.000 1.280 63 Y HN 0.946 nan 8.280 nan 0.000 0.474 64 G N 3.607 112.355 108.800 -0.086 0.000 2.327 64 G HA2 0.358 4.319 3.960 0.001 0.000 0.302 64 G HA3 0.358 4.319 3.960 0.001 0.000 0.302 64 G C -0.882 173.842 174.900 -0.293 0.000 1.113 64 G CA -0.917 43.980 45.100 -0.338 0.000 0.921 64 G HN 0.630 nan 8.290 nan 0.000 0.425 65 R N 3.332 123.545 120.500 -0.478 0.000 2.216 65 R HA 0.184 4.524 4.340 0.001 0.000 0.332 65 R C -0.008 176.197 176.300 -0.158 0.000 1.056 65 R CA -0.503 55.462 56.100 -0.225 0.000 0.901 65 R CB 0.620 30.765 30.300 -0.257 0.000 1.039 65 R HN 0.495 nan 8.270 nan 0.000 0.456 66 I N 4.112 124.634 120.570 -0.080 0.000 2.406 66 I HA 0.070 4.241 4.170 0.001 0.000 0.293 66 I C 0.635 176.711 176.117 -0.067 0.000 1.101 66 I CA 0.198 61.448 61.300 -0.082 0.000 1.334 66 I CB 0.824 38.786 38.000 -0.064 0.000 1.421 66 I HN 0.479 nan 8.210 nan 0.000 0.513 67 A N 9.501 132.272 122.820 -0.081 0.000 2.337 67 A HA 0.853 5.173 4.320 0.001 0.000 0.331 67 A C -2.547 174.996 177.584 -0.069 0.000 1.137 67 A CA -1.719 50.278 52.037 -0.068 0.000 0.807 67 A CB 0.897 19.854 19.000 -0.072 0.000 1.250 67 A HN 0.393 nan 8.150 nan 0.000 0.468 68 P HA 0.308 nan 4.420 nan 0.000 0.277 68 P C -0.872 176.390 177.300 -0.064 0.000 1.240 68 P CA -0.438 62.622 63.100 -0.067 0.000 0.798 68 P CB 0.581 32.242 31.700 -0.066 0.000 0.979 69 R N 0.806 121.267 120.500 -0.064 0.000 2.539 69 R HA 0.152 4.492 4.340 0.001 0.000 0.275 69 R C 1.666 177.937 176.300 -0.048 0.000 1.077 69 R CA -0.376 55.691 56.100 -0.054 0.000 1.097 69 R CB -0.670 29.603 30.300 -0.045 0.000 1.018 69 R HN 0.530 nan 8.270 nan 0.000 0.483 70 S N 1.711 117.388 115.700 -0.039 0.000 2.348 70 S HA -0.121 4.349 4.470 0.001 0.000 0.221 70 S C 1.941 176.524 174.600 -0.029 0.000 1.033 70 S CA 1.730 59.910 58.200 -0.033 0.000 1.010 70 S CB -0.388 62.796 63.200 -0.027 0.000 0.891 70 S HN 0.771 nan 8.310 nan 0.000 0.442 71 G N 1.568 110.356 108.800 -0.019 0.000 2.440 71 G HA2 -0.128 3.833 3.960 0.001 0.000 0.218 71 G HA3 -0.128 3.833 3.960 0.001 0.000 0.218 71 G C 1.473 176.365 174.900 -0.012 0.000 1.154 71 G CA 1.005 46.101 45.100 -0.007 0.000 0.767 71 G HN 0.527 nan 8.290 nan 0.000 0.552 72 L N 0.613 121.819 121.223 -0.028 0.000 2.093 72 L HA -0.050 4.291 4.340 0.001 0.000 0.208 72 L C 3.176 179.977 176.870 -0.115 0.000 1.085 72 L CA 1.030 55.823 54.840 -0.078 0.000 0.755 72 L CB -0.373 41.623 42.059 -0.104 0.000 0.904 72 L HN 0.181 nan 8.230 nan 0.000 0.435 73 S N 0.293 115.941 115.700 -0.086 0.000 2.383 73 S HA -0.137 4.334 4.470 0.001 0.000 0.229 73 S C 1.953 176.515 174.600 -0.063 0.000 1.030 73 S CA 1.208 59.361 58.200 -0.080 0.000 1.002 73 S CB -0.267 62.897 63.200 -0.061 0.000 0.829 73 S HN 0.309 nan 8.310 nan 0.000 0.467 74 L N 0.785 121.981 121.223 -0.046 0.000 2.201 74 L HA -0.013 4.327 4.340 0.001 0.000 0.212 74 L C 2.192 179.043 176.870 -0.031 0.000 1.105 74 L CA 1.016 55.837 54.840 -0.031 0.000 0.775 74 L CB -0.305 41.743 42.059 -0.019 0.000 0.913 74 L HN 0.199 nan 8.230 nan 0.000 0.440 75 K N -0.246 120.130 120.400 -0.041 0.000 2.418 75 K HA 0.091 4.411 4.320 0.001 0.000 0.195 75 K C 1.183 177.741 176.600 -0.069 0.000 1.035 75 K CA 0.644 56.910 56.287 -0.036 0.000 1.003 75 K CB 0.332 32.822 32.500 -0.018 0.000 0.793 75 K HN 0.403 nan 8.250 nan 0.000 0.494 76 G N 1.226 109.969 108.800 -0.094 0.000 2.163 76 G HA2 -0.151 3.810 3.960 0.001 0.000 0.213 76 G HA3 -0.151 3.810 3.960 0.001 0.000 0.213 76 G C -0.089 174.715 174.900 -0.161 0.000 0.991 76 G CA -0.560 44.479 45.100 -0.102 0.000 0.653 76 G HN 0.078 nan 8.290 nan 0.000 0.518 77 I N 2.368 122.799 120.570 -0.232 0.000 2.312 77 I HA 0.424 4.595 4.170 0.001 0.000 0.291 77 I C -0.302 175.697 176.117 -0.197 0.000 1.031 77 I CA -0.713 60.400 61.300 -0.312 0.000 1.293 77 I CB 0.681 38.340 38.000 -0.567 0.000 1.403 77 I HN 0.005 nan 8.210 nan 0.000 0.484 78 D N 6.094 126.401 120.400 -0.156 0.000 2.449 78 D HA 0.533 5.173 4.640 0.001 0.000 0.250 78 D C -0.106 176.135 176.300 -0.098 0.000 1.050 78 D CA -0.364 53.572 54.000 -0.108 0.000 1.024 78 D CB 2.618 43.368 40.800 -0.082 0.000 1.218 78 D HN 0.104 nan 8.370 nan 0.000 0.566 79 I N 0.811 121.336 120.570 -0.075 0.000 2.378 79 I HA 0.373 4.544 4.170 0.001 0.000 0.291 79 I C 0.793 176.878 176.117 -0.053 0.000 0.992 79 I CA -0.480 60.781 61.300 -0.066 0.000 1.154 79 I CB 1.086 39.050 38.000 -0.060 0.000 1.315 79 I HN 0.257 nan 8.210 nan 0.000 0.448 80 G N 2.906 111.675 108.800 -0.052 0.000 2.462 80 G HA2 0.564 4.525 3.960 0.001 0.000 0.319 80 G HA3 0.564 4.525 3.960 0.001 0.000 0.319 80 G C 0.497 175.371 174.900 -0.042 0.000 1.171 80 G CA 0.173 45.247 45.100 -0.044 0.000 0.920 80 G HN 0.959 nan 8.290 nan 0.000 0.499 81 G N 0.193 108.970 108.800 -0.038 0.000 2.651 81 G HA2 0.231 4.192 3.960 0.001 0.000 0.315 81 G HA3 0.231 4.192 3.960 0.001 0.000 0.315 81 G C 1.331 176.214 174.900 -0.029 0.000 1.258 81 G CA 1.889 46.965 45.100 -0.040 0.000 1.002 81 G HN 2.652 nan 8.290 nan 0.000 0.551 82 G N -3.369 105.412 108.800 -0.031 0.000 2.184 82 G HA2 0.135 4.095 3.960 0.001 0.000 0.206 82 G HA3 0.135 4.095 3.960 0.001 0.000 0.206 82 G C 0.201 175.128 174.900 0.046 0.000 0.995 82 G CA 0.669 45.764 45.100 -0.008 0.000 0.651 82 G HN 1.841 nan 8.290 nan 0.000 0.511 83 V N 3.269 123.198 119.914 0.024 0.000 2.334 83 V HA 0.446 4.566 4.120 0.001 0.000 0.267 83 V C 0.326 176.432 176.094 0.020 0.000 1.040 83 V CA -0.728 61.616 62.300 0.074 0.000 0.866 83 V CB 1.144 32.916 31.823 -0.084 0.000 1.019 83 V HN 0.262 nan 8.190 nan 0.000 0.468 84 I N 4.190 124.826 120.570 0.111 0.000 2.287 84 I HA 0.322 4.493 4.170 0.001 0.000 0.290 84 I C 0.529 176.733 176.117 0.145 0.000 1.069 84 I CA -0.360 60.960 61.300 0.034 0.000 1.237 84 I CB 0.638 38.661 38.000 0.037 0.000 1.418 84 I HN 0.515 nan 8.210 nan 0.000 0.481 85 D N 5.094 125.552 120.400 0.096 0.000 2.382 85 D HA -0.047 4.593 4.640 0.001 0.000 0.240 85 D C 1.196 177.613 176.300 0.194 0.000 1.146 85 D CA 0.007 54.093 54.000 0.144 0.000 0.897 85 D CB 1.744 42.596 40.800 0.087 0.000 1.197 85 D HN 0.560 nan 8.370 nan 0.000 0.432 86 E N 1.034 121.348 120.200 0.189 0.000 2.118 86 E HA -0.237 4.113 4.350 0.001 0.000 0.195 86 E C 0.682 177.349 176.600 0.112 0.000 0.992 86 E CA 1.266 57.761 56.400 0.157 0.000 0.804 86 E CB 0.185 29.978 29.700 0.154 0.000 0.741 86 E HN 0.443 nan 8.360 nan 0.000 0.458 87 D N -0.774 119.682 120.400 0.094 0.000 2.328 87 D HA -0.119 4.522 4.640 0.001 0.000 0.221 87 D C -0.071 176.298 176.300 0.114 0.000 1.072 87 D CA -0.344 53.696 54.000 0.067 0.000 0.850 87 D CB -0.733 40.079 40.800 0.020 0.000 0.922 87 D HN 0.168 nan 8.370 nan 0.000 0.516 88 Y N 1.739 122.057 120.300 0.030 0.000 2.436 88 Y HA 0.276 4.827 4.550 0.001 0.000 0.336 88 Y C 0.776 176.698 175.900 0.037 0.000 1.049 88 Y CA -0.356 57.763 58.100 0.031 0.000 1.294 88 Y CB 0.744 39.227 38.460 0.039 0.000 1.179 88 Y HN -0.261 nan 8.280 nan 0.000 0.520 89 R N 3.952 124.145 120.500 -0.511 0.000 2.437 89 R HA 0.270 4.610 4.340 0.001 0.000 0.257 89 R C 0.551 176.524 176.300 -0.543 0.000 0.927 89 R CA 0.340 56.205 56.100 -0.391 0.000 1.078 89 R CB 0.412 30.601 30.300 -0.185 0.000 1.161 89 R HN 0.854 nan 8.270 nan 0.000 0.529 90 G N 0.357 108.456 108.800 -1.169 0.000 2.532 90 G HA2 0.040 4.000 3.960 0.001 0.000 0.291 90 G HA3 0.040 4.000 3.960 0.001 0.000 0.291 90 G C -0.224 174.497 174.900 -0.299 0.000 1.349 90 G CA -0.455 44.244 45.100 -0.669 0.000 1.038 90 G HN 0.053 nan 8.290 nan 0.000 0.518 91 N N -0.061 118.660 118.700 0.034 0.000 2.447 91 N HA -0.010 4.731 4.740 0.001 0.000 0.263 91 N C 0.247 175.947 175.510 0.316 0.000 1.226 91 N CA 0.025 53.173 53.050 0.164 0.000 0.906 91 N CB 0.202 38.780 38.487 0.152 0.000 1.060 91 N HN 0.237 nan 8.380 nan 0.000 0.468 92 I N 2.243 122.975 120.570 0.269 0.000 2.452 92 I HA 0.162 4.332 4.170 0.001 0.000 0.287 92 I C 1.301 177.499 176.117 0.135 0.000 1.079 92 I CA -0.319 61.118 61.300 0.228 0.000 1.387 92 I CB 0.703 38.796 38.000 0.155 0.000 1.404 92 I HN 0.398 nan 8.210 nan 0.000 0.522 93 G N 5.407 114.257 108.800 0.083 0.000 2.432 93 G HA2 0.623 4.583 3.960 0.001 0.000 0.331 93 G HA3 0.623 4.583 3.960 0.001 0.000 0.331 93 G C -1.048 173.849 174.900 -0.005 0.000 1.170 93 G CA -0.379 44.748 45.100 0.045 0.000 0.943 93 G HN 0.345 nan 8.290 nan 0.000 0.483 94 V N 2.239 122.140 119.914 -0.022 0.000 2.444 94 V HA 0.320 4.441 4.120 0.001 0.000 0.294 94 V C -0.131 175.922 176.094 -0.068 0.000 1.022 94 V CA -0.544 61.728 62.300 -0.046 0.000 0.850 94 V CB 1.461 33.258 31.823 -0.043 0.000 0.992 94 V HN 0.632 nan 8.190 nan 0.000 0.426 95 I N 6.121 126.653 120.570 -0.064 0.000 2.294 95 I HA 0.276 4.446 4.170 0.001 0.000 0.295 95 I C -0.181 175.893 176.117 -0.072 0.000 1.098 95 I CA 0.100 61.359 61.300 -0.068 0.000 1.277 95 I CB 0.401 38.368 38.000 -0.055 0.000 1.434 95 I HN 0.352 nan 8.210 nan 0.000 0.498 96 L N 7.596 128.770 121.223 -0.081 0.000 2.276 96 L HA 0.486 4.826 4.340 0.001 0.000 0.286 96 L C -0.208 176.613 176.870 -0.081 0.000 1.061 96 L CA -0.459 54.330 54.840 -0.085 0.000 0.807 96 L CB 1.101 43.123 42.059 -0.063 0.000 1.177 96 L HN 0.499 nan 8.230 nan 0.000 0.429 97 I N 3.360 123.870 120.570 -0.099 0.000 2.339 97 I HA 0.195 4.365 4.170 0.001 0.000 0.290 97 I C 0.103 176.150 176.117 -0.117 0.000 0.994 97 I CA -0.434 60.815 61.300 -0.084 0.000 1.191 97 I CB 1.333 39.291 38.000 -0.070 0.000 1.343 97 I HN 0.477 nan 8.210 nan 0.000 0.458 98 N N 5.912 124.563 118.700 -0.083 0.000 2.555 98 N HA 0.132 4.873 4.740 0.001 0.000 0.244 98 N C 0.007 175.482 175.510 -0.059 0.000 1.114 98 N CA 0.067 53.065 53.050 -0.088 0.000 0.963 98 N CB 0.203 38.689 38.487 -0.003 0.000 1.276 98 N HN 0.438 nan 8.380 nan 0.000 0.510 99 N N 1.175 119.828 118.700 -0.079 0.000 2.235 99 N HA 0.110 4.851 4.740 0.001 0.000 0.209 99 N C 0.637 176.122 175.510 -0.043 0.000 1.122 99 N CA -0.095 52.923 53.050 -0.052 0.000 0.845 99 N CB 0.635 39.090 38.487 -0.054 0.000 1.004 99 N HN 0.487 nan 8.380 nan 0.000 0.499 100 G N 0.294 109.068 108.800 -0.044 0.000 2.588 100 G HA2 0.120 4.080 3.960 0.001 0.000 0.281 100 G HA3 0.120 4.080 3.960 0.001 0.000 0.281 100 G C 0.930 175.833 174.900 0.005 0.000 1.236 100 G CA -0.255 44.835 45.100 -0.018 0.000 0.969 100 G HN -0.037 nan 8.290 nan 0.000 0.504 101 K N -1.066 119.343 120.400 0.015 0.000 2.361 101 K HA 0.078 4.399 4.320 0.001 0.000 0.196 101 K C 0.973 177.592 176.600 0.030 0.000 1.039 101 K CA 0.254 56.552 56.287 0.018 0.000 1.001 101 K CB -0.286 32.223 32.500 0.015 0.000 0.795 101 K HN 0.580 nan 8.250 nan 0.000 0.495 102 C N -0.563 118.765 119.300 0.046 0.000 2.630 102 C HA 0.577 5.037 4.460 0.001 0.000 0.346 102 C C 0.553 175.596 174.990 0.088 0.000 1.245 102 C CA -0.978 58.075 59.018 0.059 0.000 1.804 102 C CB 0.966 28.741 27.740 0.059 0.000 2.279 102 C HN 0.130 nan 8.230 nan 0.000 0.498 103 T N 1.973 116.577 114.554 0.083 0.000 2.928 103 T HA 0.278 4.629 4.350 0.001 0.000 0.305 103 T C -0.779 174.017 174.700 0.160 0.000 1.035 103 T CA 0.733 62.896 62.100 0.104 0.000 1.145 103 T CB -0.187 68.719 68.868 0.065 0.000 0.963 103 T HN 0.559 nan 8.240 nan 0.000 0.545 104 F N 4.565 124.529 119.950 0.024 0.000 2.411 104 F HA 0.403 4.930 4.527 -0.000 0.000 0.352 104 F C 0.010 175.836 175.800 0.043 0.000 1.123 104 F CA -1.256 56.760 58.000 0.026 0.000 1.044 104 F CB 0.704 39.715 39.000 0.017 0.000 1.135 104 F HN 0.372 nan 8.300 nan 0.000 0.461 105 N N 4.929 123.314 118.700 -0.525 0.000 2.455 105 N HA 0.383 5.123 4.740 0.001 0.000 0.280 105 N C -1.198 173.985 175.510 -0.544 0.000 1.055 105 N CA -0.301 52.529 53.050 -0.367 0.000 0.961 105 N CB 2.182 40.538 38.487 -0.219 0.000 1.121 105 N HN 0.307 nan 8.380 nan 0.000 0.476 106 V N 2.967 122.776 119.914 -0.176 0.000 2.409 106 V HA 0.340 4.460 4.120 0.001 0.000 0.291 106 V C -0.018 176.109 176.094 0.054 0.000 1.020 106 V CA -0.953 61.328 62.300 -0.031 0.000 0.848 106 V CB 1.203 33.146 31.823 0.200 0.000 0.990 106 V HN 0.534 nan 8.190 nan 0.000 0.430 107 N N 1.945 120.655 118.700 0.016 0.000 2.466 107 N HA 0.360 5.100 4.740 0.001 0.000 0.294 107 N C 0.029 175.573 175.510 0.057 0.000 1.129 107 N CA -0.474 52.589 53.050 0.022 0.000 0.931 107 N CB 1.602 40.083 38.487 -0.010 0.000 1.193 107 N HN 0.567 nan 8.380 nan 0.000 0.500 108 T N 0.561 115.129 114.554 0.023 0.000 2.866 108 T HA 0.248 4.599 4.350 0.001 0.000 0.293 108 T C 1.365 176.071 174.700 0.010 0.000 1.005 108 T CA 1.143 63.242 62.100 -0.002 0.000 1.162 108 T CB 0.141 68.969 68.868 -0.066 0.000 0.968 108 T HN 0.778 nan 8.240 nan 0.000 0.530 109 G N 3.263 112.085 108.800 0.038 0.000 2.213 109 G HA2 -0.210 3.750 3.960 0.001 0.000 0.236 109 G HA3 -0.210 3.750 3.960 0.001 0.000 0.236 109 G C -0.121 174.884 174.900 0.174 0.000 0.991 109 G CA -0.281 44.843 45.100 0.040 0.000 0.629 109 G HN 0.685 nan 8.290 nan 0.000 0.517 110 D N 1.324 121.820 120.400 0.159 0.000 2.424 110 D HA 0.441 5.081 4.640 0.001 0.000 0.244 110 D C 1.214 177.644 176.300 0.217 0.000 1.134 110 D CA 0.016 54.117 54.000 0.168 0.000 0.881 110 D CB 0.445 41.307 40.800 0.103 0.000 1.191 110 D HN 0.772 nan 8.370 nan 0.000 0.445 111 R N 2.068 122.665 120.500 0.162 0.000 2.298 111 R HA 0.377 4.718 4.340 0.001 0.000 0.310 111 R C 0.791 177.081 176.300 -0.017 0.000 1.068 111 R CA -0.330 55.741 56.100 -0.048 0.000 0.957 111 R CB 0.492 30.675 30.300 -0.195 0.000 1.003 111 R HN 0.560 nan 8.270 nan 0.000 0.454 112 I N -1.969 118.568 120.570 -0.054 0.000 4.312 112 I HA 0.516 4.686 4.170 0.001 0.000 0.324 112 I C 0.282 176.372 176.117 -0.045 0.000 1.298 112 I CA -0.382 60.923 61.300 0.007 0.000 1.231 112 I CB 0.660 38.682 38.000 0.038 0.000 1.152 112 I HN 0.659 nan 8.210 nan 0.000 0.421 113 A N 1.661 124.422 122.820 -0.098 0.000 2.511 113 A HA 0.658 4.978 4.320 0.001 0.000 0.293 113 A C -1.752 175.753 177.584 -0.131 0.000 1.098 113 A CA -0.640 51.337 52.037 -0.100 0.000 0.643 113 A CB 0.971 19.920 19.000 -0.084 0.000 1.302 113 A HN 0.366 nan 8.150 nan 0.000 0.446 114 Q N 0.060 119.794 119.800 -0.111 0.000 2.347 114 Q HA 0.741 5.081 4.340 0.001 0.000 0.271 114 Q C -1.594 174.342 176.000 -0.107 0.000 1.064 114 Q CA -0.793 54.946 55.803 -0.107 0.000 0.800 114 Q CB 2.108 30.792 28.738 -0.091 0.000 1.304 114 Q HN 0.780 nan 8.270 nan 0.000 0.438 115 L N 3.709 124.869 121.223 -0.105 0.000 2.265 115 L HA 0.501 4.842 4.340 0.001 0.000 0.288 115 L C -1.355 175.385 176.870 -0.217 0.000 1.058 115 L CA -0.290 54.422 54.840 -0.213 0.000 0.809 115 L CB 0.822 42.694 42.059 -0.312 0.000 1.179 115 L HN 0.711 nan 8.230 nan 0.000 0.429 116 I N 5.571 125.972 120.570 -0.282 0.000 2.362 116 I HA 0.200 4.370 4.170 0.001 0.000 0.289 116 I C -0.966 174.925 176.117 -0.377 0.000 0.994 116 I CA -0.623 60.549 61.300 -0.213 0.000 1.158 116 I CB 0.982 38.895 38.000 -0.144 0.000 1.315 116 I HN 0.472 nan 8.210 nan 0.000 0.451 117 Y N 5.442 125.680 120.300 -0.103 0.000 2.627 117 Y HA 0.202 4.753 4.550 0.001 0.000 0.347 117 Y C 0.379 176.177 175.900 -0.171 0.000 1.099 117 Y CA -0.330 57.678 58.100 -0.153 0.000 1.408 117 Y CB -0.003 38.396 38.460 -0.101 0.000 1.247 117 Y HN 0.443 nan 8.280 nan 0.000 0.506 118 Q N 3.926 123.589 119.800 -0.228 0.000 2.274 118 Q HA 0.349 4.689 4.340 0.001 0.000 0.256 118 Q C -0.205 175.746 176.000 -0.082 0.000 0.927 118 Q CA -0.664 55.011 55.803 -0.213 0.000 0.939 118 Q CB 1.431 29.917 28.738 -0.420 0.000 1.201 118 Q HN 0.589 nan 8.270 nan 0.000 0.426 119 R N 2.794 123.264 120.500 -0.049 0.000 2.389 119 R HA 0.402 4.743 4.340 0.001 0.000 0.295 119 R C 0.270 176.500 176.300 -0.116 0.000 1.075 119 R CA 0.115 56.175 56.100 -0.065 0.000 1.005 119 R CB 0.237 30.479 30.300 -0.096 0.000 0.987 119 R HN 0.607 nan 8.270 nan 0.000 0.452 120 I N -1.650 118.827 120.570 -0.155 0.000 3.174 120 I HA 0.514 4.684 4.170 0.001 0.000 0.313 120 I C -1.308 174.592 176.117 -0.361 0.000 1.155 120 I CA -1.353 59.819 61.300 -0.213 0.000 0.977 120 I CB 1.819 39.781 38.000 -0.064 0.000 1.248 120 I HN 0.274 nan 8.210 nan 0.000 0.453 121 Y N 1.320 121.523 120.300 -0.161 0.000 2.446 121 Y HA 0.551 5.101 4.550 0.001 0.000 0.338 121 Y C -1.017 174.796 175.900 -0.145 0.000 1.055 121 Y CA -0.893 57.119 58.100 -0.146 0.000 1.101 121 Y CB 1.687 40.120 38.460 -0.045 0.000 1.221 121 Y HN 0.341 nan 8.280 nan 0.000 0.460 122 Y N 2.727 123.250 120.300 0.371 0.000 2.747 122 Y HA 0.370 4.921 4.550 0.000 0.000 0.362 122 Y C -1.963 174.028 175.900 0.152 0.000 1.026 122 Y CA -2.984 55.257 58.100 0.234 0.000 1.135 122 Y CB -0.623 37.984 38.460 0.246 0.000 1.175 122 Y HN 0.383 nan 8.280 nan 0.000 0.643 123 P HA 0.194 nan 4.420 nan 0.000 0.276 123 P C -0.412 176.945 177.300 0.095 0.000 1.252 123 P CA -0.508 62.651 63.100 0.097 0.000 0.802 123 P CB 1.523 33.240 31.700 0.028 0.000 1.035 124 E N 0.177 120.410 120.200 0.056 0.000 2.313 124 E HA 0.269 4.620 4.350 0.001 0.000 0.276 124 E C -0.613 176.005 176.600 0.030 0.000 1.031 124 E CA -0.185 56.241 56.400 0.043 0.000 0.857 124 E CB 0.197 29.915 29.700 0.029 0.000 1.040 124 E HN 0.298 nan 8.360 nan 0.000 0.408 125 L N 3.548 124.788 121.223 0.029 0.000 2.289 125 L HA 0.418 4.758 4.340 0.001 0.000 0.285 125 L C 0.151 177.029 176.870 0.013 0.000 1.049 125 L CA -0.386 54.466 54.840 0.021 0.000 0.804 125 L CB 1.312 43.385 42.059 0.023 0.000 1.195 125 L HN 0.562 nan 8.230 nan 0.000 0.428 126 E N 3.184 123.390 120.200 0.009 0.000 2.199 126 E HA 0.167 4.517 4.350 0.001 0.000 0.265 126 E C -1.019 175.584 176.600 0.005 0.000 0.882 126 E CA -0.571 55.832 56.400 0.006 0.000 0.759 126 E CB 1.822 31.524 29.700 0.003 0.000 1.148 126 E HN 0.528 nan 8.360 nan 0.000 0.412 127 E N 4.079 124.282 120.200 0.004 0.000 2.180 127 E HA 0.206 4.557 4.350 0.001 0.000 0.283 127 E C -0.395 176.206 176.600 0.002 0.000 1.061 127 E CA -0.457 55.945 56.400 0.003 0.000 0.861 127 E CB 0.898 30.600 29.700 0.003 0.000 1.056 127 E HN 0.375 nan 8.360 nan 0.000 0.407 128 V N 1.700 121.615 119.914 0.002 0.000 3.177 128 V HA 0.311 4.431 4.120 0.001 0.000 0.319 128 V C 0.705 176.800 176.094 0.001 0.000 1.125 128 V CA -0.732 61.569 62.300 0.001 0.000 1.029 128 V CB 1.876 33.699 31.823 0.000 0.000 1.119 128 V HN 0.594 nan 8.190 nan 0.000 0.452 129 Q N 0.598 120.398 119.800 0.000 0.000 2.302 129 Q HA 0.280 4.620 4.340 0.001 0.000 0.202 129 Q C 0.911 176.912 176.000 0.000 0.000 0.936 129 Q CA 1.113 56.917 55.803 0.000 0.000 0.886 129 Q CB 0.742 29.480 28.738 0.000 0.000 0.986 129 Q HN 0.885 nan 8.270 nan 0.000 0.487 130 S N -0.785 114.915 115.700 0.000 0.000 2.556 130 S HA 0.624 5.094 4.470 0.001 0.000 0.271 130 S C -1.070 173.530 174.600 0.000 0.000 1.135 130 S CA -0.703 57.498 58.200 0.000 0.000 0.858 130 S CB 0.822 64.022 63.200 -0.000 0.000 1.114 130 S HN 0.089 nan 8.310 nan 0.000 0.468 131 L N 0.000 121.223 121.223 0.000 0.000 2.949 131 L HA 0.000 4.340 4.340 0.001 0.000 0.249 131 L CA 0.000 54.840 54.840 0.000 0.000 0.813 131 L CB 0.000 42.059 42.059 0.001 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502