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 1gy5_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FIQHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKANE NPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL HNFG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.402 176.600 -0.330 0.000 0.988 4 K CA 0.000 56.162 56.287 -0.208 0.000 0.838 4 K CB 0.000 32.396 32.500 -0.174 0.000 1.064 5 P HA 0.085 nan 4.420 nan 0.000 0.271 5 P C 0.602 177.479 177.300 -0.705 0.000 1.238 5 P CA -0.402 62.192 63.100 -0.843 0.000 0.794 5 P CB 0.614 31.234 31.700 -1.799 0.000 0.959 6 I N 0.192 120.438 120.570 -0.541 0.000 2.493 6 I HA -0.165 3.459 4.170 -0.909 0.000 0.254 6 I C 1.446 177.422 176.117 -0.236 0.000 1.160 6 I CA 0.955 62.084 61.300 -0.284 0.000 1.445 6 I CB -0.170 37.763 38.000 -0.112 0.000 1.086 6 I HN 0.508 nan 8.210 nan 0.000 0.433 7 W N 1.364 122.589 121.300 -0.126 0.000 2.425 7 W HA -0.075 4.038 4.660 -0.911 0.000 0.277 7 W C 1.841 178.224 176.519 -0.227 0.000 1.231 7 W CA 0.839 58.073 57.345 -0.185 0.000 1.248 7 W CB -1.050 28.349 29.460 -0.102 0.000 1.117 7 W HN 0.042 nan 8.180 nan 0.000 0.568 8 E N 0.734 120.770 120.200 -0.272 0.000 2.112 8 E HA -0.172 3.632 4.350 -0.909 0.000 0.190 8 E C 2.112 178.473 176.600 -0.398 0.000 0.979 8 E CA 1.321 57.539 56.400 -0.302 0.000 0.814 8 E CB -0.457 29.105 29.700 -0.230 0.000 0.762 8 E HN 0.538 nan 8.360 nan 0.000 0.460 9 Q N 0.655 120.272 119.800 -0.305 0.000 2.084 9 Q HA -0.114 3.681 4.340 -0.909 0.000 0.202 9 Q C 2.306 178.169 176.000 -0.229 0.000 0.978 9 Q CA 1.119 56.782 55.803 -0.233 0.000 0.844 9 Q CB -0.101 28.524 28.738 -0.189 0.000 0.898 9 Q HN 0.305 nan 8.270 nan 0.000 0.426 10 I N 0.293 120.699 120.570 -0.273 0.000 2.286 10 I HA -0.160 3.464 4.170 -0.909 0.000 0.245 10 I C 2.344 178.289 176.117 -0.287 0.000 1.104 10 I CA 1.057 62.154 61.300 -0.339 0.000 1.397 10 I CB -0.559 37.059 38.000 -0.636 0.000 1.072 10 I HN 0.268 nan 8.210 nan 0.000 0.417 11 G N 0.673 109.282 108.800 -0.319 0.000 2.421 11 G HA2 -0.277 3.138 3.960 -0.909 0.000 0.216 11 G HA3 -0.277 3.138 3.960 -0.909 0.000 0.216 11 G C 1.792 176.596 174.900 -0.159 0.000 1.171 11 G CA 1.093 46.067 45.100 -0.209 0.000 0.775 11 G HN 0.496 nan 8.290 nan 0.000 0.543 12 S N 0.024 115.454 115.700 -0.450 0.000 2.447 12 S HA -0.047 3.877 4.470 -0.909 0.000 0.233 12 S C 2.320 176.929 174.600 0.016 0.000 1.006 12 S CA 1.617 59.758 58.200 -0.098 0.000 0.957 12 S CB -0.235 62.889 63.200 -0.126 0.000 0.773 12 S HN 0.279 nan 8.310 nan 0.000 0.507 13 S N 0.506 116.186 115.700 -0.035 0.000 2.395 13 S HA 0.041 3.966 4.470 -0.909 0.000 0.225 13 S C 1.385 176.019 174.600 0.056 0.000 1.027 13 S CA 0.676 58.876 58.200 -0.000 0.000 0.965 13 S CB -0.631 62.545 63.200 -0.041 0.000 0.812 13 S HN 0.600 nan 8.310 nan 0.000 0.482 14 F N 3.249 123.166 119.950 -0.054 0.000 2.146 14 F HA 0.028 4.003 4.527 -0.919 0.000 0.298 14 F C 1.783 177.534 175.800 -0.081 0.000 1.096 14 F CA 1.634 59.609 58.000 -0.041 0.000 1.275 14 F CB -0.438 38.499 39.000 -0.106 0.000 1.008 14 F HN 0.368 nan 8.300 nan 0.000 0.480 15 I N -1.129 119.531 120.570 0.151 0.000 2.546 15 I HA -0.159 3.466 4.170 -0.909 0.000 0.255 15 I C 2.295 178.498 176.117 0.142 0.000 1.163 15 I CA 1.442 62.768 61.300 0.045 0.000 1.457 15 I CB -0.989 37.196 38.000 0.308 0.000 1.092 15 I HN 0.335 nan 8.210 nan 0.000 0.434 16 Q N 0.959 120.853 119.800 0.157 0.000 2.079 16 Q HA -0.284 3.511 4.340 -0.909 0.000 0.200 16 Q C 2.366 178.442 176.000 0.127 0.000 0.974 16 Q CA 1.761 57.671 55.803 0.179 0.000 0.840 16 Q CB -0.364 28.447 28.738 0.121 0.000 0.898 16 Q HN 0.757 nan 8.270 nan 0.000 0.430 17 H N -1.036 117.971 119.070 -0.104 0.000 2.293 17 H HA -0.209 3.803 4.556 -0.905 0.000 0.300 17 H C 2.007 177.189 175.328 -0.243 0.000 1.082 17 H CA 1.557 57.496 56.048 -0.182 0.000 1.308 17 H CB -0.224 29.372 29.762 -0.276 0.000 1.375 17 H HN 0.392 nan 8.280 nan 0.000 0.495 18 Y N 0.806 120.726 120.300 -0.634 0.000 2.069 18 Y HA -0.369 3.630 4.550 -0.918 0.000 0.278 18 Y C 2.067 177.720 175.900 -0.411 0.000 1.175 18 Y CA 2.246 59.908 58.100 -0.730 0.000 1.134 18 Y CB -0.755 37.113 38.460 -0.986 0.000 0.965 18 Y HN 0.254 nan 8.280 nan 0.000 0.498 19 Y N 0.388 120.701 120.300 0.021 0.000 2.421 19 Y HA -0.193 3.796 4.550 -0.935 0.000 0.292 19 Y C 2.734 178.626 175.900 -0.014 0.000 1.136 19 Y CA 1.481 59.561 58.100 -0.034 0.000 1.255 19 Y CB -0.858 37.626 38.460 0.041 0.000 0.991 19 Y HN 0.340 nan 8.280 nan 0.000 0.552 20 Q N 0.259 120.113 119.800 0.091 0.000 2.016 20 Q HA -0.150 3.645 4.340 -0.909 0.000 0.200 20 Q C 2.033 178.040 176.000 0.011 0.000 0.978 20 Q CA 1.515 57.364 55.803 0.077 0.000 0.833 20 Q CB -0.224 28.567 28.738 0.089 0.000 0.895 20 Q HN 0.486 nan 8.270 nan 0.000 0.427 21 L N -0.187 120.960 121.223 -0.127 0.000 2.017 21 L HA -0.161 3.634 4.340 -0.909 0.000 0.208 21 L C 2.431 179.227 176.870 -0.122 0.000 1.073 21 L CA 0.976 55.713 54.840 -0.172 0.000 0.745 21 L CB -0.572 41.278 42.059 -0.348 0.000 0.894 21 L HN 0.281 nan 8.230 nan 0.000 0.432 22 F N 1.564 121.318 119.950 -0.326 0.000 2.091 22 F HA -0.296 3.688 4.527 -0.905 0.000 0.299 22 F C 2.110 177.908 175.800 -0.003 0.000 1.103 22 F CA 1.967 59.832 58.000 -0.226 0.000 1.228 22 F CB -0.255 38.540 39.000 -0.341 0.000 0.984 22 F HN 0.153 nan 8.300 nan 0.000 0.477 23 D N -0.869 119.735 120.400 0.340 0.000 2.277 23 D HA -0.087 4.007 4.640 -0.909 0.000 0.208 23 D C 1.868 178.260 176.300 0.153 0.000 0.962 23 D CA 0.669 54.840 54.000 0.284 0.000 0.865 23 D CB -0.223 40.725 40.800 0.247 0.000 0.939 23 D HN 0.328 nan 8.370 nan 0.000 0.510 24 N N -0.010 118.742 118.700 0.087 0.000 2.414 24 N HA -0.033 4.161 4.740 -0.909 0.000 0.189 24 N C -0.253 175.264 175.510 0.011 0.000 1.039 24 N CA 0.685 53.761 53.050 0.044 0.000 0.889 24 N CB 0.622 39.125 38.487 0.027 0.000 1.085 24 N HN 0.057 nan 8.380 nan 0.000 0.442 25 D N -0.193 120.186 120.400 -0.034 0.000 2.351 25 D HA 0.109 4.204 4.640 -0.909 0.000 0.235 25 D C 0.281 176.491 176.300 -0.150 0.000 1.331 25 D CA -0.316 53.640 54.000 -0.073 0.000 0.959 25 D CB 0.586 41.351 40.800 -0.058 0.000 1.432 25 D HN 0.076 nan 8.370 nan 0.000 0.544 26 R N 1.142 121.508 120.500 -0.224 0.000 2.357 26 R HA -0.040 3.755 4.340 -0.909 0.000 0.202 26 R C 1.046 177.164 176.300 -0.304 0.000 1.047 26 R CA 1.339 57.205 56.100 -0.390 0.000 1.034 26 R CB -0.721 29.163 30.300 -0.692 0.000 0.875 26 R HN 0.330 nan 8.270 nan 0.000 0.473 27 T N -2.472 111.959 114.554 -0.205 0.000 3.067 27 T HA -0.023 3.782 4.350 -0.909 0.000 0.261 27 T C 1.579 176.205 174.700 -0.123 0.000 1.110 27 T CA 0.446 62.451 62.100 -0.159 0.000 1.113 27 T CB 0.103 68.900 68.868 -0.120 0.000 0.917 27 T HN 0.366 nan 8.240 nan 0.000 0.499 28 Q N 0.229 119.952 119.800 -0.128 0.000 2.444 28 Q HA 0.350 4.144 4.340 -0.909 0.000 0.206 28 Q C 1.771 177.703 176.000 -0.113 0.000 0.948 28 Q CA 0.096 55.839 55.803 -0.100 0.000 0.946 28 Q CB -0.250 28.432 28.738 -0.093 0.000 1.027 28 Q HN 0.499 nan 8.270 nan 0.000 0.513 29 L N -0.318 120.822 121.223 -0.138 0.000 2.551 29 L HA -0.030 3.765 4.340 -0.909 0.000 0.228 29 L C 2.064 178.995 176.870 0.101 0.000 1.153 29 L CA 0.437 55.223 54.840 -0.091 0.000 0.851 29 L CB -0.295 41.701 42.059 -0.105 0.000 0.959 29 L HN 0.325 nan 8.230 nan 0.000 0.451 30 G N -0.287 108.557 108.800 0.074 0.000 2.470 30 G HA2 -0.220 3.194 3.960 -0.909 0.000 0.220 30 G HA3 -0.220 3.194 3.960 -0.909 0.000 0.220 30 G C 1.748 176.728 174.900 0.134 0.000 1.121 30 G CA 0.719 45.902 45.100 0.138 0.000 0.766 30 G HN 0.464 nan 8.290 nan 0.000 0.553 31 A N 1.144 124.000 122.820 0.061 0.000 2.019 31 A HA 0.052 3.826 4.320 -0.909 0.000 0.219 31 A C 2.159 179.782 177.584 0.064 0.000 1.164 31 A CA 1.458 53.527 52.037 0.053 0.000 0.644 31 A CB -0.286 18.731 19.000 0.028 0.000 0.805 31 A HN 0.819 nan 8.150 nan 0.000 0.449 32 I N -4.858 115.721 120.570 0.015 0.000 3.812 32 I HA 0.353 3.978 4.170 -0.909 0.000 0.320 32 I C -0.428 175.650 176.117 -0.065 0.000 1.276 32 I CA -0.390 60.907 61.300 -0.005 0.000 1.164 32 I CB -0.418 37.516 38.000 -0.110 0.000 1.009 32 I HN 0.098 nan 8.210 nan 0.000 0.431 33 Y N 1.498 121.900 120.300 0.170 0.000 2.499 33 Y HA 0.713 4.711 4.550 -0.920 0.000 0.347 33 Y C 0.200 176.163 175.900 0.104 0.000 0.987 33 Y CA -1.543 56.650 58.100 0.156 0.000 1.044 33 Y CB 1.650 40.196 38.460 0.144 0.000 1.245 33 Y HN 0.062 nan 8.280 nan 0.000 0.461 34 I N -2.209 118.523 120.570 0.270 0.000 3.237 34 I HA 0.555 4.180 4.170 -0.909 0.000 0.308 34 I C 0.199 176.394 176.117 0.132 0.000 1.093 34 I CA -0.904 60.491 61.300 0.159 0.000 1.001 34 I CB 1.434 39.502 38.000 0.113 0.000 1.245 34 I HN 0.383 nan 8.210 nan 0.000 0.485 35 D N 1.895 122.347 120.400 0.088 0.000 2.149 35 D HA -0.136 3.958 4.640 -0.909 0.000 0.198 35 D C 1.642 177.983 176.300 0.067 0.000 0.990 35 D CA 1.991 56.031 54.000 0.066 0.000 0.839 35 D CB -0.140 40.688 40.800 0.047 0.000 0.948 35 D HN 0.684 nan 8.370 nan 0.000 0.460 36 A N 0.153 123.018 122.820 0.074 0.000 2.415 36 A HA 0.221 3.996 4.320 -0.909 0.000 0.248 36 A C 0.753 178.393 177.584 0.094 0.000 1.299 36 A CA -0.226 51.854 52.037 0.071 0.000 0.899 36 A CB 0.084 19.118 19.000 0.058 0.000 0.997 36 A HN -0.038 nan 8.150 nan 0.000 0.506 37 S N -0.301 115.473 115.700 0.124 0.000 2.564 37 S HA 0.318 4.243 4.470 -0.909 0.000 0.278 37 S C -0.070 174.607 174.600 0.129 0.000 1.333 37 S CA -0.083 58.218 58.200 0.168 0.000 1.048 37 S CB 0.481 63.842 63.200 0.269 0.000 0.900 37 S HN 0.471 nan 8.310 nan 0.000 0.505 38 C N 3.658 123.046 119.300 0.147 0.000 2.417 38 C HA 0.732 4.646 4.460 -0.909 0.000 0.324 38 C C -0.283 174.807 174.990 0.166 0.000 1.240 38 C CA -0.747 58.352 59.018 0.134 0.000 1.632 38 C CB 0.463 28.270 27.740 0.112 0.000 2.241 38 C HN 0.784 nan 8.230 nan 0.000 0.499 39 L N 3.322 124.659 121.223 0.190 0.000 2.385 39 L HA 0.695 4.490 4.340 -0.909 0.000 0.273 39 L C -0.333 176.743 176.870 0.342 0.000 0.990 39 L CA 0.360 55.351 54.840 0.252 0.000 0.821 39 L CB 1.941 44.117 42.059 0.194 0.000 1.279 39 L HN 0.699 nan 8.230 nan 0.000 0.412 40 T N 5.131 119.879 114.554 0.322 0.000 2.833 40 T HA 0.293 4.098 4.350 -0.909 0.000 0.297 40 T C -1.459 173.496 174.700 0.426 0.000 1.015 40 T CA -0.040 62.254 62.100 0.323 0.000 0.963 40 T CB 0.554 69.533 68.868 0.186 0.000 0.955 40 T HN 0.580 nan 8.240 nan 0.000 0.449 41 W N 3.918 125.417 121.300 0.331 0.000 2.338 41 W HA 0.372 4.854 4.660 -0.296 0.000 0.315 41 W C -0.049 176.667 176.519 0.330 0.000 1.005 41 W CA -0.680 56.887 57.345 0.369 0.000 1.380 41 W CB 0.444 30.084 29.460 0.300 0.000 1.235 41 W HN 0.826 nan 8.180 nan 0.000 0.409 42 E N 3.279 123.575 120.200 0.159 0.000 2.513 42 E HA -0.207 3.597 4.350 -0.909 0.000 0.257 42 E C 1.009 177.706 176.600 0.161 0.000 1.098 42 E CA 1.969 58.440 56.400 0.118 0.000 0.752 42 E CB -1.121 28.706 29.700 0.211 0.000 1.324 42 E HN 1.014 nan 8.360 nan 0.000 0.403 43 G N -1.238 107.651 108.800 0.148 0.000 2.241 43 G HA2 -0.374 3.040 3.960 -0.909 0.000 0.244 43 G HA3 -0.374 3.040 3.960 -0.909 0.000 0.244 43 G C 0.152 175.127 174.900 0.125 0.000 0.998 43 G CA 0.291 45.458 45.100 0.112 0.000 0.621 43 G HN 0.408 nan 8.290 nan 0.000 0.519 44 Q N 0.891 120.819 119.800 0.214 0.000 2.267 44 Q HA 0.553 4.348 4.340 -0.909 0.000 0.255 44 Q C 0.002 176.054 176.000 0.088 0.000 0.923 44 Q CA -0.039 55.840 55.803 0.127 0.000 0.925 44 Q CB 0.862 29.753 28.738 0.255 0.000 1.195 44 Q HN 0.593 nan 8.270 nan 0.000 0.417 45 Q N 2.156 121.829 119.800 -0.212 0.000 2.256 45 Q HA 0.586 4.380 4.340 -0.909 0.000 0.257 45 Q C -1.142 174.547 176.000 -0.519 0.000 0.936 45 Q CA -0.269 55.438 55.803 -0.160 0.000 0.903 45 Q CB 1.232 29.921 28.738 -0.080 0.000 1.263 45 Q HN 0.431 nan 8.270 nan 0.000 0.440 46 F N 0.473 120.449 119.950 0.044 0.000 2.591 46 F HA 0.361 4.329 4.527 -0.932 0.000 0.309 46 F C -0.329 175.473 175.800 0.002 0.000 1.098 46 F CA -0.820 57.185 58.000 0.008 0.000 0.937 46 F CB 2.152 41.139 39.000 -0.021 0.000 1.250 46 F HN 0.397 nan 8.300 nan 0.000 0.447 47 Q N 1.454 121.348 119.800 0.156 0.000 2.375 47 Q HA 0.690 4.484 4.340 -0.909 0.000 0.271 47 Q C -0.360 175.682 176.000 0.070 0.000 1.074 47 Q CA -0.545 55.315 55.803 0.095 0.000 0.808 47 Q CB 2.473 31.249 28.738 0.063 0.000 1.327 47 Q HN 1.174 nan 8.270 nan 0.000 0.441 48 G N 2.645 111.478 108.800 0.055 0.000 2.719 48 G HA2 -0.229 3.186 3.960 -0.909 0.000 0.686 48 G HA3 -0.229 3.186 3.960 -0.909 0.000 0.686 48 G C -0.023 174.882 174.900 0.009 0.000 1.201 48 G CA -0.003 45.122 45.100 0.042 0.000 0.768 48 G HN 0.795 nan 8.290 nan 0.000 0.629 49 K N 0.938 121.356 120.400 0.030 0.000 2.034 49 K HA -0.127 3.647 4.320 -0.909 0.000 0.214 49 K C 2.965 179.546 176.600 -0.031 0.000 1.051 49 K CA 2.773 59.073 56.287 0.021 0.000 0.931 49 K CB -0.357 32.187 32.500 0.074 0.000 0.715 49 K HN 1.176 nan 8.250 nan 0.000 0.446 50 A N 0.867 123.677 122.820 -0.016 0.000 1.865 50 A HA -0.156 3.619 4.320 -0.909 0.000 0.217 50 A C 2.357 179.906 177.584 -0.059 0.000 1.191 50 A CA 2.229 54.245 52.037 -0.034 0.000 0.623 50 A CB -0.993 17.998 19.000 -0.015 0.000 0.826 50 A HN 0.539 nan 8.150 nan 0.000 0.444 51 A N -0.220 122.583 122.820 -0.029 0.000 1.902 51 A HA -0.073 3.701 4.320 -0.909 0.000 0.217 51 A C 2.155 179.658 177.584 -0.136 0.000 1.181 51 A CA 1.528 53.562 52.037 -0.006 0.000 0.623 51 A CB -0.612 18.457 19.000 0.115 0.000 0.818 51 A HN 0.516 nan 8.150 nan 0.000 0.443 52 I N -0.483 119.977 120.570 -0.184 0.000 2.113 52 I HA -0.219 3.406 4.170 -0.909 0.000 0.238 52 I C 2.339 178.220 176.117 -0.392 0.000 1.070 52 I CA 1.371 62.450 61.300 -0.368 0.000 1.332 52 I CB -0.519 37.176 38.000 -0.507 0.000 1.044 52 I HN 0.142 nan 8.210 nan 0.000 0.402 53 V N 0.885 120.633 119.914 -0.277 0.000 2.469 53 V HA -0.259 3.315 4.120 -0.909 0.000 0.251 53 V C 2.503 178.440 176.094 -0.261 0.000 1.064 53 V CA 2.004 64.166 62.300 -0.230 0.000 1.066 53 V CB -0.687 31.059 31.823 -0.127 0.000 0.667 53 V HN 0.443 nan 8.190 nan 0.000 0.461 54 E N 1.076 121.135 120.200 -0.235 0.000 2.107 54 E HA -0.212 3.593 4.350 -0.909 0.000 0.191 54 E C 2.060 178.471 176.600 -0.314 0.000 0.982 54 E CA 1.523 57.792 56.400 -0.218 0.000 0.809 54 E CB -0.280 29.336 29.700 -0.139 0.000 0.756 54 E HN 0.482 nan 8.360 nan 0.000 0.459 55 K N 0.394 120.521 120.400 -0.456 0.000 2.025 55 K HA -0.002 3.773 4.320 -0.909 0.000 0.207 55 K C 2.130 178.329 176.600 -0.670 0.000 1.049 55 K CA 1.482 57.369 56.287 -0.667 0.000 0.933 55 K CB -0.581 31.136 32.500 -1.305 0.000 0.714 55 K HN 0.272 nan 8.250 nan 0.000 0.438 56 L N 0.377 121.217 121.223 -0.638 0.000 2.141 56 L HA -0.083 3.711 4.340 -0.909 0.000 0.209 56 L C 2.093 178.627 176.870 -0.560 0.000 1.094 56 L CA 1.225 55.678 54.840 -0.646 0.000 0.763 56 L CB -0.363 41.362 42.059 -0.556 0.000 0.908 56 L HN 0.128 nan 8.230 nan 0.000 0.437 57 S N -0.404 115.031 115.700 -0.442 0.000 2.436 57 S HA -0.101 3.823 4.470 -0.909 0.000 0.228 57 S C 2.142 176.534 174.600 -0.348 0.000 1.014 57 S CA 1.147 59.129 58.200 -0.364 0.000 0.950 57 S CB -0.065 62.975 63.200 -0.267 0.000 0.784 57 S HN 0.589 nan 8.310 nan 0.000 0.504 58 S N 1.604 117.095 115.700 -0.349 0.000 2.481 58 S HA 0.098 4.023 4.470 -0.909 0.000 0.231 58 S C 0.655 175.052 174.600 -0.338 0.000 0.996 58 S CA -0.024 58.003 58.200 -0.289 0.000 0.942 58 S CB -0.831 62.225 63.200 -0.240 0.000 0.768 58 S HN 0.382 nan 8.310 nan 0.000 0.520 59 L N 2.983 123.914 121.223 -0.486 0.000 2.615 59 L HA 0.055 3.850 4.340 -0.909 0.000 0.284 59 L C -0.761 175.756 176.870 -0.589 0.000 1.237 59 L CA -0.977 53.491 54.840 -0.620 0.000 0.905 59 L CB -0.122 41.307 42.059 -1.050 0.000 1.149 59 L HN 0.185 nan 8.230 nan 0.000 0.499 60 P HA -0.154 nan 4.420 nan 0.000 0.228 60 P C 0.031 177.279 177.300 -0.086 0.000 1.151 60 P CA 0.814 63.816 63.100 -0.162 0.000 0.770 60 P CB -0.124 31.559 31.700 -0.027 0.000 0.786 61 F N 0.072 120.031 119.950 0.016 0.000 2.378 61 F HA 0.422 4.392 4.527 -0.929 0.000 0.325 61 F C 1.662 177.469 175.800 0.012 0.000 1.097 61 F CA -1.094 56.921 58.000 0.025 0.000 1.079 61 F CB -0.042 38.989 39.000 0.052 0.000 1.240 61 F HN -0.291 nan 8.300 nan 0.000 0.519 62 Q N 2.095 122.068 119.800 0.288 0.000 2.287 62 Q HA 0.078 3.873 4.340 -0.909 0.000 0.201 62 Q C -0.591 175.544 176.000 0.225 0.000 0.946 62 Q CA 0.874 56.783 55.803 0.176 0.000 0.868 62 Q CB -0.389 28.408 28.738 0.098 0.000 0.967 62 Q HN 0.863 nan 8.270 nan 0.000 0.516 63 K N 0.233 120.752 120.400 0.200 0.000 2.292 63 K HA 0.731 4.505 4.320 -0.909 0.000 0.257 63 K C -1.104 175.502 176.600 0.011 0.000 0.940 63 K CA -0.738 55.621 56.287 0.119 0.000 0.811 63 K CB 2.375 34.911 32.500 0.061 0.000 1.120 63 K HN 0.183 nan 8.250 nan 0.000 0.428 64 I N 1.550 122.109 120.570 -0.019 0.000 2.722 64 I HA 0.246 3.870 4.170 -0.909 0.000 0.295 64 I C -1.990 174.092 176.117 -0.058 0.000 1.161 64 I CA -0.583 60.579 61.300 -0.229 0.000 1.032 64 I CB 2.493 40.197 38.000 -0.493 0.000 1.244 64 I HN 0.938 nan 8.210 nan 0.000 0.421 65 Q N 5.019 124.735 119.800 -0.139 0.000 2.274 65 Q HA 0.429 4.224 4.340 -0.909 0.000 0.268 65 Q C -1.838 174.089 176.000 -0.122 0.000 1.015 65 Q CA -0.663 55.120 55.803 -0.033 0.000 0.775 65 Q CB 1.513 30.244 28.738 -0.011 0.000 1.256 65 Q HN 0.721 nan 8.270 nan 0.000 0.442 66 H N 0.566 119.601 119.070 -0.060 0.000 2.472 66 H HA 0.522 4.519 4.556 -0.932 0.000 0.335 66 H C -0.667 174.638 175.328 -0.038 0.000 1.136 66 H CA -0.056 55.929 56.048 -0.106 0.000 1.264 66 H CB 1.742 31.307 29.762 -0.329 0.000 1.486 66 H HN 0.543 nan 8.280 nan 0.000 0.517 67 S N 2.596 118.374 115.700 0.131 0.000 2.707 67 S HA 0.440 4.365 4.470 -0.909 0.000 0.303 67 S C -0.598 174.038 174.600 0.060 0.000 1.132 67 S CA -0.918 57.327 58.200 0.074 0.000 1.046 67 S CB 0.295 63.522 63.200 0.044 0.000 1.004 67 S HN 0.497 nan 8.310 nan 0.000 0.483 68 I N 3.726 124.310 120.570 0.024 0.000 2.379 68 I HA 0.172 3.796 4.170 -0.909 0.000 0.290 68 I C 1.161 177.262 176.117 -0.027 0.000 1.063 68 I CA -0.338 60.955 61.300 -0.011 0.000 1.351 68 I CB 1.121 39.146 38.000 0.040 0.000 1.410 68 I HN 0.744 nan 8.210 nan 0.000 0.505 69 T N 4.908 119.414 114.554 -0.080 0.000 2.976 69 T HA 0.224 4.028 4.350 -0.909 0.000 0.257 69 T C 0.514 175.178 174.700 -0.059 0.000 1.051 69 T CA 0.531 62.589 62.100 -0.071 0.000 1.141 69 T CB 0.259 69.067 68.868 -0.101 0.000 0.881 69 T HN 0.736 nan 8.240 nan 0.000 0.461 70 A N 1.299 124.073 122.820 -0.076 0.000 2.604 70 A HA 0.672 4.446 4.320 -0.909 0.000 0.295 70 A C -1.783 175.772 177.584 -0.047 0.000 1.067 70 A CA -1.028 50.977 52.037 -0.054 0.000 0.683 70 A CB 1.297 20.250 19.000 -0.078 0.000 1.281 70 A HN 0.285 nan 8.150 nan 0.000 0.407 71 Q N 1.289 121.080 119.800 -0.014 0.000 2.284 71 Q HA 0.670 4.465 4.340 -0.909 0.000 0.269 71 Q C -1.932 173.992 176.000 -0.126 0.000 1.026 71 Q CA -0.879 54.896 55.803 -0.047 0.000 0.831 71 Q CB 2.548 31.345 28.738 0.099 0.000 1.322 71 Q HN 0.513 nan 8.270 nan 0.000 0.419 72 D N 1.751 121.979 120.400 -0.287 0.000 2.481 72 D HA 0.486 4.581 4.640 -0.909 0.000 0.244 72 D C -0.980 175.032 176.300 -0.481 0.000 1.057 72 D CA -0.324 53.542 54.000 -0.223 0.000 0.848 72 D CB 1.578 42.312 40.800 -0.110 0.000 1.388 72 D HN 0.546 nan 8.370 nan 0.000 0.475 73 H N -0.083 119.053 119.070 0.110 0.000 2.821 73 H HA 0.585 4.598 4.556 -0.906 0.000 0.373 73 H C -0.469 174.925 175.328 0.110 0.000 1.165 73 H CA -0.593 55.537 56.048 0.136 0.000 1.154 73 H CB 2.076 31.971 29.762 0.222 0.000 1.765 73 H HN 0.071 nan 8.280 nan 0.000 0.549 74 Q N 1.078 120.887 119.800 0.015 0.000 2.472 74 Q HA 0.333 4.127 4.340 -0.909 0.000 0.281 74 Q C -3.028 172.635 176.000 -0.561 0.000 0.997 74 Q CA -2.075 53.479 55.803 -0.416 0.000 0.828 74 Q CB 3.647 32.232 28.738 -0.256 0.000 1.443 74 Q HN 0.402 nan 8.270 nan 0.000 0.390 75 P HA 0.190 nan 4.420 nan 0.000 0.290 75 P C -0.972 176.140 177.300 -0.314 0.000 1.283 75 P CA -0.316 62.462 63.100 -0.538 0.000 0.869 75 P CB 1.633 32.896 31.700 -0.729 0.000 1.100 76 T N -2.209 112.258 114.554 -0.145 0.000 2.940 76 T HA 0.459 4.264 4.350 -0.909 0.000 0.288 76 T C -1.981 172.685 174.700 -0.057 0.000 1.033 76 T CA -2.215 59.830 62.100 -0.093 0.000 1.033 76 T CB 0.823 69.666 68.868 -0.040 0.000 1.079 76 T HN 0.075 nan 8.240 nan 0.000 0.496 77 P HA -0.026 nan 4.420 nan 0.000 0.218 77 P C 0.563 177.863 177.300 -0.001 0.000 1.146 77 P CA 0.890 63.976 63.100 -0.025 0.000 0.813 77 P CB 0.034 31.720 31.700 -0.023 0.000 0.778 78 D N -1.239 119.165 120.400 0.006 0.000 2.352 78 D HA 0.080 4.175 4.640 -0.909 0.000 0.236 78 D C 0.192 176.517 176.300 0.042 0.000 1.148 78 D CA 0.252 54.264 54.000 0.020 0.000 0.844 78 D CB -0.285 40.526 40.800 0.018 0.000 0.933 78 D HN -0.039 nan 8.370 nan 0.000 0.507 79 S N -0.847 114.887 115.700 0.057 0.000 3.490 79 S HA -0.183 3.742 4.470 -0.909 0.000 0.301 79 S C 0.627 175.346 174.600 0.197 0.000 1.233 79 S CA 0.289 58.558 58.200 0.115 0.000 0.914 79 S CB -2.110 61.151 63.200 0.100 0.000 1.047 79 S HN 0.436 nan 8.310 nan 0.000 0.602 80 C N 0.872 120.260 119.300 0.147 0.000 2.352 80 C HA 0.807 4.722 4.460 -0.909 0.000 0.387 80 C C 0.759 175.834 174.990 0.143 0.000 1.294 80 C CA -0.715 58.427 59.018 0.208 0.000 2.137 80 C CB 0.467 28.276 27.740 0.115 0.000 2.146 80 C HN 0.612 nan 8.230 nan 0.000 0.559 81 I N 1.297 121.940 120.570 0.122 0.000 2.533 81 I HA 0.458 4.083 4.170 -0.909 0.000 0.290 81 I C -0.889 175.231 176.117 0.005 0.000 1.056 81 I CA -0.192 61.108 61.300 0.000 0.000 1.057 81 I CB 1.299 39.225 38.000 -0.123 0.000 1.240 81 I HN 0.430 nan 8.210 nan 0.000 0.423 82 I N 4.417 124.981 120.570 -0.009 0.000 2.404 82 I HA 0.385 4.010 4.170 -0.909 0.000 0.293 82 I C -0.287 175.845 176.117 0.025 0.000 0.992 82 I CA -0.222 61.081 61.300 0.004 0.000 1.149 82 I CB 1.904 39.886 38.000 -0.030 0.000 1.315 82 I HN 0.471 nan 8.210 nan 0.000 0.446 83 S N 6.601 122.333 115.700 0.053 0.000 2.532 83 S HA 0.603 4.528 4.470 -0.909 0.000 0.299 83 S C -0.661 173.939 174.600 0.001 0.000 1.105 83 S CA -0.570 57.632 58.200 0.002 0.000 1.018 83 S CB 1.821 65.135 63.200 0.189 0.000 1.021 83 S HN 0.520 nan 8.310 nan 0.000 0.483 84 M N 4.299 123.830 119.600 -0.115 0.000 2.125 84 M HA 0.574 4.509 4.480 -0.909 0.000 0.321 84 M C -1.620 174.630 176.300 -0.084 0.000 0.983 84 M CA -0.344 54.901 55.300 -0.092 0.000 0.934 84 M CB 0.965 33.488 32.600 -0.129 0.000 1.542 84 M HN 0.412 nan 8.290 nan 0.000 0.424 85 V N 4.923 124.835 119.914 -0.003 0.000 2.715 85 V HA 0.813 4.388 4.120 -0.909 0.000 0.310 85 V C -1.149 174.844 176.094 -0.169 0.000 1.054 85 V CA -0.810 61.502 62.300 0.021 0.000 0.928 85 V CB 2.021 34.040 31.823 0.327 0.000 1.007 85 V HN 0.660 nan 8.190 nan 0.000 0.437 86 V N 3.348 123.092 119.914 -0.284 0.000 2.709 86 V HA 1.046 4.620 4.120 -0.909 0.000 0.308 86 V C -0.036 175.723 176.094 -0.558 0.000 1.062 86 V CA 0.766 62.801 62.300 -0.441 0.000 0.901 86 V CB 1.429 33.050 31.823 -0.336 0.000 1.003 86 V HN 1.168 nan 8.190 nan 0.000 0.425 87 G N 4.965 113.218 108.800 -0.913 0.000 2.494 87 G HA2 0.515 3.929 3.960 -0.909 0.000 0.308 87 G HA3 0.515 3.929 3.960 -0.909 0.000 0.308 87 G C -1.942 172.787 174.900 -0.285 0.000 1.263 87 G CA -0.517 44.217 45.100 -0.610 0.000 0.840 87 G HN 0.676 nan 8.290 nan 0.000 0.479 88 Q N -0.407 119.452 119.800 0.100 0.000 2.377 88 Q HA 0.670 4.464 4.340 -0.909 0.000 0.271 88 Q C -1.175 174.966 176.000 0.235 0.000 1.077 88 Q CA -0.712 55.201 55.803 0.183 0.000 0.820 88 Q CB 2.475 31.245 28.738 0.053 0.000 1.347 88 Q HN 0.821 nan 8.270 nan 0.000 0.444 89 L N -0.982 120.287 121.223 0.077 0.000 2.422 89 L HA 0.763 4.558 4.340 -0.909 0.000 0.264 89 L C -0.861 175.901 176.870 -0.180 0.000 0.984 89 L CA -0.904 53.804 54.840 -0.221 0.000 0.819 89 L CB 1.754 43.494 42.059 -0.532 0.000 1.330 89 L HN 0.295 nan 8.230 nan 0.000 0.410 90 K N 2.382 122.645 120.400 -0.229 0.000 2.507 90 K HA 0.885 4.660 4.320 -0.909 0.000 0.253 90 K C -1.204 175.242 176.600 -0.256 0.000 0.969 90 K CA -0.163 56.024 56.287 -0.166 0.000 0.908 90 K CB 1.418 33.860 32.500 -0.096 0.000 1.127 90 K HN 1.014 nan 8.250 nan 0.000 0.437 91 A N 4.543 127.200 122.820 -0.272 0.000 2.331 91 A HA 0.652 4.426 4.320 -0.909 0.000 0.320 91 A C -0.150 177.353 177.584 -0.136 0.000 1.138 91 A CA -0.486 51.302 52.037 -0.416 0.000 0.790 91 A CB 0.305 18.913 19.000 -0.653 0.000 1.206 91 A HN 0.921 nan 8.150 nan 0.000 0.470 92 N N 0.610 119.280 118.700 -0.050 0.000 1.170 92 N HA -0.178 4.016 4.740 -0.909 0.000 0.121 92 N C 0.155 175.677 175.510 0.021 0.000 0.786 92 N CA 1.601 54.682 53.050 0.052 0.000 0.876 92 N CB -0.457 38.102 38.487 0.119 0.000 1.094 92 N HN 0.783 nan 8.380 nan 0.000 0.586 93 E N 1.560 121.781 120.200 0.036 0.000 2.465 93 E HA 0.198 4.002 4.350 -0.909 0.000 0.195 93 E C -0.310 176.304 176.600 0.023 0.000 1.028 93 E CA -0.129 56.286 56.400 0.025 0.000 0.899 93 E CB -0.422 29.296 29.700 0.030 0.000 1.032 93 E HN 0.296 nan 8.360 nan 0.000 0.468 94 N N 2.454 121.168 118.700 0.023 0.000 2.453 94 N HA 0.118 4.312 4.740 -0.909 0.000 0.253 94 N C -2.351 173.167 175.510 0.013 0.000 1.252 94 N CA -1.048 52.017 53.050 0.026 0.000 0.917 94 N CB 0.101 38.609 38.487 0.035 0.000 1.117 94 N HN -0.097 nan 8.380 nan 0.000 0.442 95 P HA 0.126 nan 4.420 nan 0.000 0.272 95 P C 0.244 177.554 177.300 0.017 0.000 1.223 95 P CA -0.321 62.791 63.100 0.021 0.000 0.784 95 P CB 0.587 32.303 31.700 0.026 0.000 0.923 96 I N 1.854 122.436 120.570 0.020 0.000 2.932 96 I HA -0.013 3.611 4.170 -0.909 0.000 0.295 96 I C 0.592 176.723 176.117 0.024 0.000 1.227 96 I CA 1.145 62.453 61.300 0.014 0.000 1.429 96 I CB -0.803 37.212 38.000 0.024 0.000 1.339 96 I HN 0.483 nan 8.210 nan 0.000 0.589 97 M N 3.708 123.322 119.600 0.023 0.000 2.271 97 M HA 0.534 4.469 4.480 -0.909 0.000 0.285 97 M C -0.203 176.141 176.300 0.072 0.000 1.059 97 M CA -0.372 54.950 55.300 0.037 0.000 0.940 97 M CB 1.970 34.593 32.600 0.037 0.000 1.636 97 M HN 0.666 nan 8.290 nan 0.000 0.460 98 G N 3.250 112.072 108.800 0.037 0.000 2.569 98 G HA2 0.530 3.944 3.960 -0.909 0.000 0.249 98 G HA3 0.530 3.944 3.960 -0.909 0.000 0.249 98 G C -1.183 173.747 174.900 0.049 0.000 1.216 98 G CA -0.317 44.797 45.100 0.024 0.000 0.845 98 G HN 0.836 nan 8.290 nan 0.000 0.568 99 F N -1.005 118.873 119.950 -0.119 0.000 2.668 99 F HA 0.664 4.609 4.527 -0.971 0.000 0.309 99 F C -0.979 174.798 175.800 -0.038 0.000 1.117 99 F CA -1.426 56.428 58.000 -0.243 0.000 0.951 99 F CB 1.249 40.138 39.000 -0.185 0.000 1.323 99 F HN 0.551 nan 8.300 nan 0.000 0.451 100 H N 1.109 120.021 119.070 -0.264 0.000 2.637 100 H HA 0.562 4.568 4.556 -0.917 0.000 0.363 100 H C -1.455 173.825 175.328 -0.080 0.000 1.131 100 H CA -0.961 54.937 56.048 -0.250 0.000 1.183 100 H CB 2.475 32.101 29.762 -0.227 0.000 1.637 100 H HN 0.757 nan 8.280 nan 0.000 0.531 101 Q N 2.664 122.531 119.800 0.112 0.000 2.353 101 Q HA 0.320 4.114 4.340 -0.909 0.000 0.275 101 Q C -1.768 174.134 176.000 -0.164 0.000 1.029 101 Q CA -0.920 54.910 55.803 0.046 0.000 0.848 101 Q CB 2.674 31.593 28.738 0.301 0.000 1.390 101 Q HN 0.464 nan 8.270 nan 0.000 0.401 102 M N 3.959 123.371 119.600 -0.313 0.000 2.383 102 M HA 0.555 4.489 4.480 -0.909 0.000 0.325 102 M C -2.098 173.935 176.300 -0.445 0.000 1.092 102 M CA -0.381 54.764 55.300 -0.259 0.000 0.961 102 M CB 1.039 33.569 32.600 -0.116 0.000 1.672 102 M HN 0.689 nan 8.290 nan 0.000 0.438 103 F N 5.042 124.986 119.950 -0.009 0.000 2.547 103 F HA 0.556 4.571 4.527 -0.853 0.000 0.316 103 F C -0.744 175.002 175.800 -0.091 0.000 1.121 103 F CA -0.893 57.066 58.000 -0.068 0.000 0.911 103 F CB 1.692 40.590 39.000 -0.169 0.000 1.179 103 F HN 0.454 nan 8.300 nan 0.000 0.443 104 L N 5.091 126.381 121.223 0.111 0.000 2.313 104 L HA 0.694 4.489 4.340 -0.909 0.000 0.283 104 L C -1.393 175.486 176.870 0.016 0.000 1.013 104 L CA -0.482 54.391 54.840 0.054 0.000 0.816 104 L CB 1.002 43.097 42.059 0.059 0.000 1.236 104 L HN 0.513 nan 8.230 nan 0.000 0.419 105 L N 4.936 126.162 121.223 0.005 0.000 2.334 105 L HA 0.641 4.436 4.340 -0.909 0.000 0.276 105 L C -0.426 176.611 176.870 0.277 0.000 1.014 105 L CA -0.749 54.118 54.840 0.046 0.000 0.815 105 L CB 1.775 43.798 42.059 -0.060 0.000 1.268 105 L HN 0.588 nan 8.230 nan 0.000 0.428 106 K N 1.961 122.494 120.400 0.221 0.000 2.427 106 K HA 0.293 4.067 4.320 -0.909 0.000 0.252 106 K C -1.085 175.361 176.600 -0.258 0.000 0.931 106 K CA -0.754 55.572 56.287 0.065 0.000 0.793 106 K CB 1.906 34.416 32.500 0.016 0.000 1.211 106 K HN 0.513 nan 8.250 nan 0.000 0.426 107 N N 4.650 122.884 118.700 -0.778 0.000 2.411 107 N HA 0.222 4.416 4.740 -0.909 0.000 0.259 107 N C -1.121 174.108 175.510 -0.469 0.000 1.103 107 N CA 0.113 52.523 53.050 -1.067 0.000 0.954 107 N CB 0.290 37.933 38.487 -1.408 0.000 1.085 107 N HN 0.535 nan 8.380 nan 0.000 0.485 108 I N 2.824 123.198 120.570 -0.326 0.000 2.468 108 I HA 0.176 3.800 4.170 -0.909 0.000 0.284 108 I C 0.014 176.052 176.117 -0.132 0.000 1.038 108 I CA -0.555 60.642 61.300 -0.172 0.000 1.083 108 I CB 0.931 38.876 38.000 -0.093 0.000 1.223 108 I HN 0.603 nan 8.210 nan 0.000 0.443 109 N N 4.605 123.238 118.700 -0.111 0.000 2.756 109 N HA -0.210 3.984 4.740 -0.909 0.000 0.248 109 N C -0.192 175.269 175.510 -0.082 0.000 1.062 109 N CA 0.663 53.668 53.050 -0.074 0.000 0.696 109 N CB -0.596 37.864 38.487 -0.044 0.000 0.946 109 N HN 0.859 nan 8.380 nan 0.000 0.548 110 D N -1.507 118.820 120.400 -0.123 0.000 2.800 110 D HA -0.212 3.883 4.640 -0.909 0.000 0.232 110 D C -0.646 175.593 176.300 -0.101 0.000 1.137 110 D CA 1.463 55.398 54.000 -0.108 0.000 0.718 110 D CB -1.077 39.697 40.800 -0.043 0.000 1.084 110 D HN 0.674 nan 8.370 nan 0.000 0.432 111 A N 0.476 123.186 122.820 -0.183 0.000 2.465 111 A HA 0.501 4.276 4.320 -0.909 0.000 0.292 111 A C -1.030 176.447 177.584 -0.178 0.000 1.041 111 A CA -0.669 51.316 52.037 -0.085 0.000 0.718 111 A CB 0.737 19.734 19.000 -0.005 0.000 1.266 111 A HN 0.160 nan 8.150 nan 0.000 0.403 112 W N 2.821 124.178 121.300 0.094 0.000 2.437 112 W HA 0.460 4.573 4.660 -0.912 0.000 0.312 112 W C 0.447 177.051 176.519 0.141 0.000 1.242 112 W CA 0.035 57.438 57.345 0.096 0.000 1.340 112 W CB 1.403 30.933 29.460 0.116 0.000 1.327 112 W HN 0.690 nan 8.180 nan 0.000 0.476 113 V N 1.603 121.636 119.914 0.199 0.000 2.769 113 V HA 0.538 4.113 4.120 -0.909 0.000 0.312 113 V C -0.365 175.769 176.094 0.067 0.000 1.058 113 V CA -1.678 60.725 62.300 0.171 0.000 0.952 113 V CB 1.310 33.198 31.823 0.110 0.000 1.019 113 V HN 0.511 nan 8.190 nan 0.000 0.445 114 C N 4.255 123.582 119.300 0.045 0.000 2.373 114 C HA 0.582 4.497 4.460 -0.909 0.000 0.354 114 C C 1.870 176.976 174.990 0.194 0.000 1.249 114 C CA 0.569 59.601 59.018 0.022 0.000 1.784 114 C CB -0.163 27.588 27.740 0.018 0.000 2.408 114 C HN 1.216 nan 8.230 nan 0.000 0.542 115 T N 1.985 116.632 114.554 0.155 0.000 3.040 115 T HA 0.180 3.984 4.350 -0.909 0.000 0.252 115 T C 0.469 175.281 174.700 0.188 0.000 1.064 115 T CA 0.422 62.622 62.100 0.168 0.000 1.110 115 T CB -0.092 68.840 68.868 0.107 0.000 0.921 115 T HN 0.739 nan 8.240 nan 0.000 0.480 116 N N 1.563 120.374 118.700 0.185 0.000 2.310 116 N HA 0.435 4.630 4.740 -0.909 0.000 0.292 116 N C -2.284 173.341 175.510 0.192 0.000 1.049 116 N CA -0.367 52.784 53.050 0.168 0.000 0.849 116 N CB 2.457 41.007 38.487 0.104 0.000 1.532 116 N HN 0.242 nan 8.380 nan 0.000 0.479 117 D N 2.466 122.982 120.400 0.193 0.000 2.855 117 D HA 0.401 4.495 4.640 -0.909 0.000 0.241 117 D C -1.227 175.137 176.300 0.106 0.000 1.277 117 D CA -0.167 53.914 54.000 0.136 0.000 0.918 117 D CB 1.319 42.347 40.800 0.381 0.000 1.462 117 D HN 0.346 nan 8.370 nan 0.000 0.559 118 M N 3.642 123.239 119.600 -0.006 0.000 2.259 118 M HA 0.432 4.366 4.480 -0.909 0.000 0.304 118 M C -1.372 174.961 176.300 0.055 0.000 1.019 118 M CA -0.999 54.336 55.300 0.058 0.000 0.922 118 M CB 2.337 34.949 32.600 0.021 0.000 1.600 118 M HN 0.388 nan 8.290 nan 0.000 0.433 119 F N 3.047 122.947 119.950 -0.082 0.000 2.551 119 F HA 0.783 5.021 4.527 -0.482 0.000 0.316 119 F C -1.063 174.580 175.800 -0.262 0.000 1.089 119 F CA -0.484 57.391 58.000 -0.209 0.000 0.915 119 F CB 1.536 40.275 39.000 -0.435 0.000 1.186 119 F HN 0.571 nan 8.300 nan 0.000 0.456 120 R N 5.863 125.751 120.500 -1.020 0.000 2.604 120 R HA 0.575 4.370 4.340 -0.909 0.000 0.270 120 R C -2.088 173.673 176.300 -0.899 0.000 1.052 120 R CA -0.695 54.963 56.100 -0.737 0.000 0.902 120 R CB 1.750 31.839 30.300 -0.351 0.000 1.233 120 R HN 0.820 nan 8.270 nan 0.000 0.455 121 L N 3.032 123.906 121.223 -0.583 0.000 2.343 121 L HA 0.650 4.444 4.340 -0.909 0.000 0.275 121 L C 0.603 177.303 176.870 -0.283 0.000 1.056 121 L CA -0.469 54.150 54.840 -0.369 0.000 0.804 121 L CB 1.713 43.688 42.059 -0.141 0.000 1.203 121 L HN 0.860 nan 8.230 nan 0.000 0.440 122 A N 3.649 126.327 122.820 -0.237 0.000 3.516 122 A HA 0.831 4.606 4.320 -0.909 0.000 0.164 122 A C -0.579 176.944 177.584 -0.101 0.000 1.887 122 A CA -0.370 51.542 52.037 -0.209 0.000 0.978 122 A CB 0.495 19.364 19.000 -0.218 0.000 1.863 122 A HN 0.586 nan 8.150 nan 0.000 0.697 123 L N -2.247 118.936 121.223 -0.067 0.000 2.528 123 L HA 0.490 4.284 4.340 -0.909 0.000 0.267 123 L C 1.238 178.107 176.870 -0.001 0.000 0.961 123 L CA -0.374 54.451 54.840 -0.025 0.000 0.866 123 L CB 0.974 43.020 42.059 -0.023 0.000 1.248 123 L HN 1.076 nan 8.230 nan 0.000 0.404 124 H N 2.160 121.241 119.070 0.019 0.000 2.267 124 H HA -0.219 3.791 4.556 -0.909 0.000 0.291 124 H C 1.705 177.082 175.328 0.081 0.000 1.094 124 H CA 3.800 59.879 56.048 0.052 0.000 1.227 124 H CB -0.783 29.013 29.762 0.057 0.000 1.351 124 H HN 1.103 nan 8.280 nan 0.000 0.483 125 N N -1.469 117.264 118.700 0.054 0.000 2.889 125 N HA -0.184 4.011 4.740 -0.909 0.000 0.234 125 N C 0.733 176.297 175.510 0.090 0.000 0.915 125 N CA 1.768 54.851 53.050 0.056 0.000 1.025 125 N CB -2.280 36.242 38.487 0.058 0.000 1.073 125 N HN 1.364 nan 8.380 nan 0.000 0.613 126 F N 0.767 120.711 119.950 -0.010 0.000 2.445 126 F HA 0.549 4.529 4.527 -0.912 0.000 0.348 126 F C 0.977 176.774 175.800 -0.006 0.000 1.125 126 F CA 0.735 58.730 58.000 -0.008 0.000 0.983 126 F CB 1.239 40.233 39.000 -0.009 0.000 1.198 126 F HN 1.145 nan 8.300 nan 0.000 0.436 127 G N 0.000 108.521 108.800 -0.465 0.000 5.446 127 G HA2 0.000 3.415 3.960 -0.909 0.000 0.244 127 G HA3 0.000 3.415 3.960 -0.909 0.000 0.244 127 G CA 0.000 44.945 45.100 -0.258 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925