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 2zp0_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.054 0.000 1.274 1 A CA 0.000 52.084 52.037 0.077 0.000 0.836 1 A CB 0.000 19.044 19.000 0.074 0.000 0.831 2 N N 0.570 119.301 118.700 0.052 0.000 2.569 2 N HA 0.575 5.314 4.740 -0.002 0.000 0.254 2 N C 0.046 175.591 175.510 0.058 0.000 1.004 2 N CA 0.358 53.433 53.050 0.042 0.000 0.904 2 N CB 1.676 40.185 38.487 0.037 0.000 1.165 2 N HN 1.010 nan 8.380 nan 0.000 0.513 3 A N 1.391 124.246 122.820 0.057 0.000 2.250 3 A HA 0.441 4.760 4.320 -0.002 0.000 0.283 3 A C -0.147 177.515 177.584 0.130 0.000 1.206 3 A CA -0.407 51.685 52.037 0.091 0.000 0.840 3 A CB 0.172 19.218 19.000 0.077 0.000 1.220 3 A HN 0.528 nan 8.150 nan 0.000 0.505 4 F N 0.784 120.737 119.950 0.004 0.000 2.504 4 F HA 0.486 5.012 4.527 -0.002 0.000 0.369 4 F C 0.410 176.209 175.800 -0.001 0.000 1.082 4 F CA 0.035 58.036 58.000 0.002 0.000 1.216 4 F CB -0.722 38.279 39.000 0.002 0.000 1.108 4 F HN 0.586 nan 8.300 nan 0.000 0.554 9 R N 1.324 121.777 120.500 -0.078 0.000 2.441 9 R HA 0.530 4.869 4.340 -0.002 0.000 0.284 9 R C -1.875 174.381 176.300 -0.072 0.000 1.070 9 R CA -1.487 54.572 56.100 -0.069 0.000 1.047 9 R CB -0.221 30.040 30.300 -0.065 0.000 1.016 9 R HN -0.100 nan 8.270 nan 0.000 0.477 10 P HA 0.005 nan 4.420 nan 0.000 0.273 10 P C -0.191 177.051 177.300 -0.096 0.000 1.258 10 P CA -0.209 62.843 63.100 -0.080 0.000 0.802 10 P CB 0.325 31.980 31.700 -0.074 0.000 1.040 11 G N -0.511 108.217 108.800 -0.121 0.000 2.377 11 G HA2 0.515 4.473 3.960 -0.002 0.000 0.299 11 G HA3 0.515 4.473 3.960 -0.002 0.000 0.299 11 G C -0.885 173.912 174.900 -0.171 0.000 1.150 11 G CA -0.326 44.681 45.100 -0.154 0.000 0.847 11 G HN 0.531 nan 8.290 nan 0.000 0.501 12 S N 2.205 117.804 115.700 -0.169 0.000 2.594 12 S HA 0.537 5.006 4.470 -0.002 0.000 0.296 12 S C -0.348 174.134 174.600 -0.196 0.000 1.124 12 S CA -0.813 57.288 58.200 -0.165 0.000 1.011 12 S CB 1.794 64.931 63.200 -0.104 0.000 1.016 12 S HN 0.760 nan 8.310 nan 0.000 0.485 22 c N 1.701 120.578 118.600 0.462 0.000 2.379 22 c HA 0.938 5.507 4.570 -0.002 0.000 0.323 22 c C 0.992 175.388 174.090 0.510 0.000 1.262 22 c CA -0.172 56.366 56.329 0.349 0.000 1.581 22 c CB 0.501 43.128 42.510 0.195 0.000 2.221 22 c HN 0.879 nan 8.230 nan 0.000 0.497 23 S N 3.669 119.559 115.700 0.316 0.000 2.634 23 S HA 0.391 4.860 4.470 -0.002 0.000 0.254 23 S C -0.073 174.502 174.600 -0.041 0.000 1.299 23 S CA -0.181 58.196 58.200 0.295 0.000 0.974 23 S CB 0.143 63.436 63.200 0.156 0.000 1.001 23 S HN 1.059 nan 8.310 nan 0.000 0.584 31 F N 2.112 121.921 119.950 -0.236 0.000 2.335 31 F HA 0.166 4.692 4.527 -0.002 0.000 0.296 31 F C 1.730 177.452 175.800 -0.130 0.000 1.091 31 F CA 1.128 59.017 58.000 -0.186 0.000 1.399 31 F CB -0.194 38.683 39.000 -0.206 0.000 1.067 31 F HN -0.049 nan 8.300 nan 0.000 0.520 32 K N -0.951 119.460 120.400 0.020 0.000 10.062 32 K HA -0.342 3.976 4.320 -0.002 0.000 0.515 32 K C 0.372 176.985 176.600 0.021 0.000 0.373 32 K CA 1.919 58.204 56.287 -0.004 0.000 1.953 32 K CB -1.722 30.772 32.500 -0.010 0.000 0.729 32 K HN 0.317 nan 8.250 nan 0.000 1.124 33 D N 1.336 121.761 120.400 0.042 0.000 2.458 33 D HA 0.353 4.992 4.640 -0.002 0.000 0.243 33 D C 0.247 176.568 176.300 0.035 0.000 1.146 33 D CA 0.807 54.827 54.000 0.033 0.000 0.877 33 D CB 0.893 41.709 40.800 0.028 0.000 1.176 33 D HN 0.420 nan 8.370 nan 0.000 0.461 37 T N 1.902 116.377 114.554 -0.132 0.000 2.746 37 T HA -0.078 4.271 4.350 -0.002 0.000 0.267 37 T C 1.518 176.312 174.700 0.157 0.000 1.039 37 T CA 1.366 63.432 62.100 -0.055 0.000 1.142 37 T CB -0.026 68.787 68.868 -0.092 0.000 0.866 37 T HN 0.159 nan 8.240 nan 0.000 0.444 38 K N 0.401 120.920 120.400 0.199 0.000 2.155 38 K HA 0.092 4.411 4.320 -0.002 0.000 0.203 38 K C 2.080 178.811 176.600 0.218 0.000 1.052 38 K CA 0.537 57.005 56.287 0.302 0.000 0.948 38 K CB -0.211 32.423 32.500 0.223 0.000 0.728 38 K HN 0.131 nan 8.250 nan 0.000 0.448 39 L N 0.400 121.683 121.223 0.101 0.000 2.217 39 L HA -0.059 4.280 4.340 -0.002 0.000 0.211 39 L C 1.799 178.713 176.870 0.074 0.000 1.107 39 L CA 1.401 56.275 54.840 0.056 0.000 0.783 39 L CB -0.329 41.727 42.059 -0.004 0.000 0.919 39 L HN 0.100 nan 8.230 nan 0.000 0.442 40 F N -1.596 118.302 119.950 -0.087 0.000 2.179 40 F HA -0.118 4.408 4.527 -0.002 0.000 0.292 40 F C 2.187 178.106 175.800 0.199 0.000 1.089 40 F CA 1.209 59.182 58.000 -0.045 0.000 1.295 40 F CB -0.708 38.106 39.000 -0.310 0.000 1.041 40 F HN 0.179 nan 8.300 nan 0.000 0.487 41 W N 3.144 124.465 121.300 0.034 0.000 2.421 41 W HA -0.157 4.502 4.660 -0.002 0.000 0.270 41 W C 2.055 178.588 176.519 0.023 0.000 1.233 41 W CA 1.881 59.263 57.345 0.062 0.000 1.226 41 W CB -0.091 29.611 29.460 0.404 0.000 1.121 41 W HN 0.276 nan 8.180 nan 0.000 0.579 42 I N -1.511 119.090 120.570 0.050 0.000 2.202 42 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 42 I C 2.060 178.080 176.117 -0.162 0.000 1.091 42 I CA 1.697 62.972 61.300 -0.043 0.000 1.368 42 I CB -1.239 36.771 38.000 0.016 0.000 1.058 42 I HN -0.278 nan 8.210 nan 0.000 0.410 43 S N -0.115 115.482 115.700 -0.172 0.000 2.425 43 S HA -0.063 4.406 4.470 -0.002 0.000 0.225 43 S C 1.868 176.298 174.600 -0.283 0.000 1.024 43 S CA 0.526 58.616 58.200 -0.183 0.000 0.951 43 S CB -0.483 62.647 63.200 -0.117 0.000 0.796 43 S HN 0.546 nan 8.310 nan 0.000 0.498 44 Y N 2.885 122.831 120.300 -0.590 0.000 2.293 44 Y HA -0.111 4.438 4.550 -0.002 0.000 0.291 44 Y C 2.431 177.923 175.900 -0.679 0.000 1.137 44 Y CA 1.316 59.002 58.100 -0.690 0.000 1.202 44 Y CB -0.102 37.689 38.460 -1.115 0.000 0.990 44 Y HN 0.357 nan 8.280 nan 0.000 0.537 45 S N -2.349 112.862 115.700 -0.815 0.000 2.524 45 S HA 0.025 4.494 4.470 -0.002 0.000 0.215 45 S C 1.479 175.814 174.600 -0.442 0.000 0.986 45 S CA 0.413 58.125 58.200 -0.813 0.000 0.911 45 S CB -0.140 62.339 63.200 -1.203 0.000 0.805 45 S HN 0.413 nan 8.310 nan 0.000 0.501 46 D N 2.320 122.515 120.400 -0.341 0.000 2.133 46 D HA 0.130 4.768 4.640 -0.002 0.000 0.195 46 D C 0.974 177.173 176.300 -0.169 0.000 0.997 46 D CA 1.867 55.745 54.000 -0.203 0.000 0.840 46 D CB -0.513 40.194 40.800 -0.154 0.000 0.947 46 D HN 0.769 nan 8.370 nan 0.000 0.452 47 G N 0.616 109.296 108.800 -0.199 0.000 3.295 47 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.686 47 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.686 47 G C -0.666 174.175 174.900 -0.098 0.000 0.958 47 G CA -0.188 44.821 45.100 -0.152 0.000 0.787 47 G HN 0.360 nan 8.290 nan 0.000 0.523 48 D N 2.065 122.411 120.400 -0.090 0.000 2.356 48 D HA 0.308 4.947 4.640 -0.002 0.000 0.272 48 D C 1.630 177.914 176.300 -0.026 0.000 1.337 48 D CA -0.103 53.865 54.000 -0.053 0.000 0.970 48 D CB 0.723 41.488 40.800 -0.059 0.000 1.092 48 D HN 0.399 nan 8.370 nan 0.000 0.516 49 Q N 2.180 121.990 119.800 0.017 0.000 2.541 49 Q HA 0.029 4.368 4.340 -0.002 0.000 0.215 49 Q C 1.288 177.297 176.000 0.016 0.000 0.977 49 Q CA 0.347 56.188 55.803 0.065 0.000 0.934 49 Q CB -0.169 28.678 28.738 0.181 0.000 0.988 49 Q HN 0.549 nan 8.270 nan 0.000 0.521 50 c N -0.834 117.750 118.600 -0.027 0.000 2.697 50 c HA 0.290 4.859 4.570 -0.002 0.000 0.267 50 c C 2.316 176.337 174.090 -0.114 0.000 1.278 50 c CA 0.091 56.358 56.329 -0.104 0.000 1.708 50 c CB -1.016 41.460 42.510 -0.056 0.000 1.860 50 c HN 0.624 nan 8.230 nan 0.000 0.589 51 A N 1.313 124.084 122.820 -0.081 0.000 1.940 51 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 51 A C 2.190 179.724 177.584 -0.084 0.000 1.176 51 A CA 2.331 54.325 52.037 -0.072 0.000 0.631 51 A CB -0.663 18.304 19.000 -0.055 0.000 0.814 51 A HN 0.585 nan 8.150 nan 0.000 0.446 52 S N -0.116 115.524 115.700 -0.100 0.000 2.469 52 S HA 0.009 4.478 4.470 -0.002 0.000 0.238 52 S C 0.801 175.325 174.600 -0.126 0.000 0.998 52 S CA 0.807 58.947 58.200 -0.102 0.000 0.957 52 S CB -0.400 62.737 63.200 -0.104 0.000 0.764 52 S HN 0.770 nan 8.310 nan 0.000 0.514 53 S N 1.241 116.844 115.700 -0.161 0.000 3.797 53 S HA -0.070 4.398 4.470 -0.002 0.000 0.374 53 S C -1.104 173.381 174.600 -0.191 0.000 0.970 53 S CA 0.618 58.724 58.200 -0.157 0.000 1.177 53 S CB -1.267 61.871 63.200 -0.104 0.000 0.891 53 S HN 0.557 nan 8.310 nan 0.000 0.491 54 P HA 0.009 nan 4.420 nan 0.000 0.217 54 P C 0.352 177.528 177.300 -0.207 0.000 1.151 54 P CA 0.587 63.500 63.100 -0.310 0.000 0.828 54 P CB -0.295 31.012 31.700 -0.655 0.000 0.788 55 c N 2.084 120.559 118.600 -0.209 0.000 2.651 55 c HA 0.192 4.761 4.570 -0.002 0.000 0.410 55 c C 0.956 174.978 174.090 -0.113 0.000 1.372 55 c CA -0.308 55.958 56.329 -0.105 0.000 1.707 55 c CB -1.539 40.938 42.510 -0.054 0.000 2.501 55 c HN 0.333 nan 8.230 nan 0.000 0.598 56 Q N 1.571 121.293 119.800 -0.130 0.000 2.194 56 Q HA 0.339 4.678 4.340 -0.002 0.000 0.245 56 Q C 0.193 176.008 176.000 -0.309 0.000 0.993 56 Q CA -0.755 54.938 55.803 -0.183 0.000 0.930 56 Q CB 0.538 29.176 28.738 -0.166 0.000 1.238 56 Q HN 0.716 nan 8.270 nan 0.000 0.486 57 N N 0.111 118.591 118.700 -0.367 0.000 2.725 57 N HA -0.204 4.535 4.740 -0.002 0.000 0.251 57 N C 0.063 175.373 175.510 -0.332 0.000 1.031 57 N CA 1.126 53.848 53.050 -0.547 0.000 0.720 57 N CB -1.400 36.167 38.487 -1.534 0.000 0.930 57 N HN 1.041 nan 8.380 nan 0.000 0.543 58 G N -1.739 106.963 108.800 -0.164 0.000 2.221 58 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.265 58 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.265 58 G C 0.728 175.601 174.900 -0.046 0.000 1.041 58 G CA 0.795 45.851 45.100 -0.074 0.000 0.807 58 G HN 0.885 nan 8.290 nan 0.000 0.502 59 G N -1.053 107.708 108.800 -0.066 0.000 2.525 59 G HA2 0.656 4.615 3.960 -0.002 0.000 0.287 59 G HA3 0.656 4.615 3.960 -0.002 0.000 0.287 59 G C -0.052 174.854 174.900 0.010 0.000 1.350 59 G CA 0.351 45.448 45.100 -0.004 0.000 1.039 59 G HN 0.978 nan 8.290 nan 0.000 0.513 60 S N -1.574 114.163 115.700 0.063 0.000 2.672 60 S HA 0.331 4.799 4.470 -0.002 0.000 0.291 60 S C -0.709 173.940 174.600 0.082 0.000 1.145 60 S CA -0.507 57.706 58.200 0.022 0.000 1.013 60 S CB 1.203 64.377 63.200 -0.044 0.000 1.017 60 S HN 0.757 nan 8.310 nan 0.000 0.487 61 c N 4.430 123.043 118.600 0.022 0.000 2.452 61 c HA 0.619 5.188 4.570 -0.002 0.000 0.379 61 c C -0.172 173.953 174.090 0.060 0.000 1.275 61 c CA -0.374 55.992 56.329 0.061 0.000 2.056 61 c CB -0.226 42.249 42.510 -0.058 0.000 2.506 61 c HN 0.734 nan 8.230 nan 0.000 0.560 62 K N 4.597 125.097 120.400 0.167 0.000 2.507 62 K HA 0.263 4.581 4.320 -0.002 0.000 0.253 62 K C -0.676 176.012 176.600 0.148 0.000 0.969 62 K CA -0.130 56.227 56.287 0.116 0.000 0.908 62 K CB 1.060 33.675 32.500 0.190 0.000 1.127 62 K HN 0.967 nan 8.250 nan 0.000 0.437 63 D N 2.432 122.883 120.400 0.085 0.000 2.443 63 D HA 0.032 4.671 4.640 -0.002 0.000 0.239 63 D C -0.333 176.004 176.300 0.062 0.000 1.136 63 D CA 0.705 54.753 54.000 0.081 0.000 0.879 63 D CB 0.796 41.613 40.800 0.029 0.000 1.195 63 D HN 0.263 nan 8.370 nan 0.000 0.443 64 Q N 1.601 121.433 119.800 0.053 0.000 2.683 64 Q HA 0.365 4.704 4.340 -0.002 0.000 0.302 64 Q C -0.644 175.354 176.000 -0.003 0.000 1.042 64 Q CA -0.920 54.895 55.803 0.020 0.000 0.773 64 Q CB 0.816 29.561 28.738 0.012 0.000 1.508 64 Q HN 0.480 nan 8.270 nan 0.000 0.459 65 L N 2.927 124.140 121.223 -0.017 0.000 2.485 65 L HA 0.042 4.381 4.340 -0.002 0.000 0.279 65 L C 0.067 176.919 176.870 -0.030 0.000 1.124 65 L CA 0.338 55.159 54.840 -0.031 0.000 0.888 65 L CB -0.047 41.994 42.059 -0.030 0.000 1.217 65 L HN 0.542 nan 8.230 nan 0.000 0.464 66 Q N 1.372 121.155 119.800 -0.029 0.000 2.478 66 Q HA -0.190 4.149 4.340 -0.002 0.000 0.286 66 Q C -0.220 175.764 176.000 -0.028 0.000 1.299 66 Q CA 1.041 56.830 55.803 -0.024 0.000 0.826 66 Q CB -1.523 27.198 28.738 -0.029 0.000 1.199 66 Q HN 0.968 nan 8.270 nan 0.000 0.451 67 S N -2.191 113.502 115.700 -0.011 0.000 2.701 67 S HA 0.703 5.172 4.470 -0.002 0.000 0.267 67 S C -1.076 173.530 174.600 0.010 0.000 1.034 67 S CA -0.613 57.544 58.200 -0.071 0.000 0.867 67 S CB 1.343 64.458 63.200 -0.141 0.000 1.123 67 S HN 0.600 nan 8.310 nan 0.000 0.470 68 Y N -0.935 119.367 120.300 0.002 0.000 2.715 68 Y HA 0.925 5.474 4.550 -0.002 0.000 0.331 68 Y C -1.330 174.589 175.900 0.033 0.000 1.197 68 Y CA -1.642 56.470 58.100 0.020 0.000 1.079 68 Y CB 0.981 39.451 38.460 0.017 0.000 1.298 68 Y HN 0.809 nan 8.280 nan 0.000 0.477 69 I N 1.568 122.322 120.570 0.307 0.000 2.569 69 I HA 0.397 4.566 4.170 -0.002 0.000 0.290 69 I C -1.318 175.020 176.117 0.369 0.000 1.088 69 I CA -0.739 60.688 61.300 0.212 0.000 1.047 69 I CB 2.075 40.163 38.000 0.146 0.000 1.237 69 I HN 0.677 nan 8.210 nan 0.000 0.421 70 c N 5.679 124.436 118.600 0.261 0.000 2.295 70 c HA 0.517 5.086 4.570 -0.002 0.000 0.331 70 c C -0.264 173.937 174.090 0.185 0.000 1.280 70 c CA -0.417 56.070 56.329 0.262 0.000 1.746 70 c CB -0.214 42.409 42.510 0.188 0.000 2.328 70 c HN 0.388 nan 8.230 nan 0.000 0.521 71 F N 2.584 122.558 119.950 0.040 0.000 2.385 71 F HA 0.390 4.916 4.527 -0.002 0.000 0.360 71 F C 0.820 176.636 175.800 0.028 0.000 1.122 71 F CA -0.483 57.536 58.000 0.031 0.000 1.090 71 F CB 0.365 39.379 39.000 0.024 0.000 1.150 71 F HN 0.549 nan 8.300 nan 0.000 0.472 72 c N 3.513 122.210 118.600 0.162 0.000 2.345 72 c HA 0.592 5.161 4.570 -0.002 0.000 0.369 72 c C 0.559 174.741 174.090 0.154 0.000 1.273 72 c CA -1.175 55.236 56.329 0.138 0.000 2.310 72 c CB 0.823 43.413 42.510 0.134 0.000 2.219 72 c HN 0.608 nan 8.230 nan 0.000 0.587 73 L N 1.563 122.903 121.223 0.195 0.000 2.375 73 L HA 0.255 4.594 4.340 -0.002 0.000 0.271 73 L C -1.290 175.668 176.870 0.147 0.000 1.107 73 L CA -1.180 53.770 54.840 0.184 0.000 0.806 73 L CB 0.536 42.744 42.059 0.248 0.000 1.146 73 L HN 0.457 nan 8.230 nan 0.000 0.447 74 P HA -0.308 nan 4.420 nan 0.000 0.222 74 P C 0.707 177.960 177.300 -0.077 0.000 1.159 74 P CA 1.863 64.964 63.100 0.001 0.000 0.920 74 P CB 0.124 31.818 31.700 -0.011 0.000 0.793 75 A N -2.915 119.782 122.820 -0.205 0.000 2.281 75 A HA 0.217 4.536 4.320 -0.002 0.000 0.231 75 A C 0.050 177.093 177.584 -0.902 0.000 1.317 75 A CA 0.459 52.191 52.037 -0.509 0.000 0.959 75 A CB -1.234 17.384 19.000 -0.635 0.000 0.900 75 A HN 0.066 nan 8.150 nan 0.000 0.497 76 F N -1.360 118.554 119.950 -0.060 0.000 2.715 76 F HA 0.587 5.113 4.527 -0.002 0.000 0.318 76 F C 0.085 175.859 175.800 -0.044 0.000 1.141 76 F CA -0.713 57.238 58.000 -0.081 0.000 0.950 76 F CB 1.483 40.413 39.000 -0.115 0.000 1.374 76 F HN 0.393 nan 8.300 nan 0.000 0.477 77 E N -0.457 119.864 120.200 0.201 0.000 2.388 77 E HA 0.600 4.949 4.350 -0.002 0.000 0.269 77 E C -0.860 175.789 176.600 0.081 0.000 1.172 77 E CA -1.105 55.353 56.400 0.098 0.000 0.887 77 E CB 1.585 31.318 29.700 0.055 0.000 1.544 77 E HN 1.369 nan 8.360 nan 0.000 0.451 78 G N 0.349 109.177 108.800 0.047 0.000 2.788 78 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.686 78 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.686 78 G C 0.252 175.176 174.900 0.039 0.000 1.147 78 G CA 0.124 45.249 45.100 0.041 0.000 0.755 78 G HN 0.779 nan 8.290 nan 0.000 0.634 79 R N 0.742 121.261 120.500 0.032 0.000 2.196 79 R HA -0.238 4.101 4.340 -0.002 0.000 0.259 79 R C 1.514 177.884 176.300 0.116 0.000 1.154 79 R CA 2.588 58.716 56.100 0.046 0.000 0.976 79 R CB -0.252 30.069 30.300 0.034 0.000 0.888 79 R HN 0.673 nan 8.270 nan 0.000 0.453 80 N N -1.673 117.084 118.700 0.096 0.000 2.291 80 N HA 0.159 4.897 4.740 -0.002 0.000 0.244 80 N C -0.716 174.799 175.510 0.009 0.000 1.216 80 N CA 0.041 53.141 53.050 0.084 0.000 0.879 80 N CB 0.893 39.421 38.487 0.067 0.000 1.167 80 N HN 0.187 nan 8.380 nan 0.000 0.515 81 c N 2.133 120.743 118.600 0.016 0.000 4.356 81 c HA -0.123 4.446 4.570 -0.002 0.000 0.296 81 c C 2.058 176.092 174.090 -0.094 0.000 1.424 81 c CA 0.880 57.196 56.329 -0.023 0.000 2.000 81 c CB -2.032 40.428 42.510 -0.084 0.000 1.262 81 c HN 0.638 nan 8.230 nan 0.000 0.789 82 E N -0.110 120.085 120.200 -0.009 0.000 2.371 82 E HA -0.034 4.315 4.350 -0.002 0.000 0.194 82 E C 0.321 177.009 176.600 0.147 0.000 1.012 82 E CA 0.683 57.097 56.400 0.023 0.000 0.860 82 E CB -0.149 29.578 29.700 0.046 0.000 0.811 82 E HN 0.670 nan 8.360 nan 0.000 0.502 83 T N 2.554 117.205 114.554 0.163 0.000 2.761 83 T HA 0.132 4.481 4.350 -0.002 0.000 0.296 83 T C -0.306 174.582 174.700 0.314 0.000 0.934 83 T CA -0.239 61.992 62.100 0.219 0.000 1.091 83 T CB 0.420 69.369 68.868 0.135 0.000 0.896 83 T HN 0.149 nan 8.240 nan 0.000 0.515 84 H N 3.603 122.808 119.070 0.224 0.000 2.820 84 H HA 0.136 4.690 4.556 -0.002 0.000 0.278 84 H C 0.969 176.291 175.328 -0.010 0.000 1.142 84 H CA -0.281 55.860 56.048 0.154 0.000 1.346 84 H CB 0.845 30.703 29.762 0.159 0.000 1.438 84 H HN 0.643 nan 8.280 nan 0.000 0.473 85 K N 1.495 121.853 120.400 -0.069 0.000 2.585 85 K HA -0.088 4.231 4.320 -0.002 0.000 0.194 85 K C 0.351 176.920 176.600 -0.052 0.000 1.037 85 K CA 0.711 56.959 56.287 -0.065 0.000 0.964 85 K CB 0.380 32.807 32.500 -0.123 0.000 0.787 85 K HN 0.520 nan 8.250 nan 0.000 0.488 86 D N 0.589 120.969 120.400 -0.034 0.000 2.392 86 D HA -0.031 4.608 4.640 -0.002 0.000 0.206 86 D C 0.230 176.545 176.300 0.025 0.000 1.046 86 D CA 0.597 54.589 54.000 -0.013 0.000 0.865 86 D CB 0.333 41.123 40.800 -0.016 0.000 0.969 86 D HN 0.104 nan 8.370 nan 0.000 0.509 87 D N 1.120 121.557 120.400 0.061 0.000 2.538 87 D HA 0.049 4.687 4.640 -0.002 0.000 0.234 87 D C 0.339 176.659 176.300 0.034 0.000 1.191 87 D CA 0.186 54.212 54.000 0.043 0.000 0.828 87 D CB 0.297 41.122 40.800 0.041 0.000 0.981 87 D HN 0.009 nan 8.370 nan 0.000 0.490 88 Q N 0.634 120.449 119.800 0.025 0.000 2.470 88 Q HA 0.169 4.508 4.340 -0.002 0.000 0.389 88 Q C -0.073 175.933 176.000 0.010 0.000 0.888 88 Q CA -0.375 55.440 55.803 0.019 0.000 1.106 88 Q CB 0.867 29.616 28.738 0.019 0.000 1.368 88 Q HN 0.090 nan 8.270 nan 0.000 0.403 89 L N 2.096 123.325 121.223 0.011 0.000 2.990 89 L HA 0.332 4.671 4.340 -0.002 0.000 0.231 89 L C -0.044 176.831 176.870 0.008 0.000 1.341 89 L CA -0.106 54.739 54.840 0.009 0.000 1.208 89 L CB -0.308 41.759 42.059 0.012 0.000 1.571 89 L HN 0.230 nan 8.230 nan 0.000 0.453 90 I N -4.781 115.791 120.570 0.003 0.000 2.822 90 I HA 0.269 4.438 4.170 -0.002 0.000 0.312 90 I C 1.070 177.182 176.117 -0.008 0.000 1.011 90 I CA -0.871 60.426 61.300 -0.004 0.000 1.105 90 I CB 1.178 39.175 38.000 -0.005 0.000 1.291 90 I HN -0.079 nan 8.210 nan 0.000 0.474 91 c N 1.313 119.902 118.600 -0.019 0.000 2.432 91 c HA -0.081 4.488 4.570 -0.002 0.000 0.280 91 c C 2.593 176.677 174.090 -0.010 0.000 1.353 91 c CA 0.921 57.240 56.329 -0.017 0.000 1.766 91 c CB -1.102 41.389 42.510 -0.032 0.000 1.924 91 c HN 0.798 nan 8.230 nan 0.000 0.509 92 V N -0.232 119.675 119.914 -0.011 0.000 3.217 92 V HA 0.053 4.172 4.120 -0.002 0.000 0.264 92 V C 0.692 176.784 176.094 -0.003 0.000 1.135 92 V CA 1.335 63.631 62.300 -0.007 0.000 1.142 92 V CB -0.846 30.972 31.823 -0.008 0.000 0.754 92 V HN 0.541 nan 8.190 nan 0.000 0.484 93 N N 2.038 120.737 118.700 -0.002 0.000 2.645 93 N HA 0.142 4.881 4.740 -0.002 0.000 0.233 93 N C 0.163 175.672 175.510 -0.001 0.000 1.058 93 N CA -0.009 53.041 53.050 -0.000 0.000 0.942 93 N CB -0.346 38.142 38.487 0.002 0.000 1.210 93 N HN 0.384 nan 8.380 nan 0.000 0.512 94 E N 1.928 122.128 120.200 -0.001 0.000 2.389 94 E HA -0.314 4.035 4.350 -0.002 0.000 0.243 94 E C -0.065 176.535 176.600 0.001 0.000 1.154 94 E CA 0.608 57.008 56.400 -0.001 0.000 0.723 94 E CB -1.873 27.825 29.700 -0.003 0.000 1.261 94 E HN 0.882 nan 8.360 nan 0.000 0.390 95 N N -0.669 118.033 118.700 0.003 0.000 2.681 95 N HA -0.285 4.454 4.740 -0.002 0.000 0.250 95 N C 0.701 176.216 175.510 0.007 0.000 1.133 95 N CA 2.467 55.522 53.050 0.008 0.000 0.732 95 N CB -1.063 37.431 38.487 0.011 0.000 1.107 95 N HN 0.938 nan 8.380 nan 0.000 0.559 96 G N -1.861 106.941 108.800 0.003 0.000 2.179 96 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.257 96 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.257 96 G C 1.611 176.514 174.900 0.005 0.000 1.010 96 G CA 1.019 46.122 45.100 0.004 0.000 0.736 96 G HN 1.755 nan 8.290 nan 0.000 0.513 97 G N -2.365 106.436 108.800 0.002 0.000 2.184 97 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.264 97 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.264 97 G C 0.879 175.778 174.900 -0.001 0.000 0.975 97 G CA 0.837 45.937 45.100 -0.000 0.000 0.642 97 G HN 1.616 nan 8.290 nan 0.000 0.536 98 c N 0.318 118.920 118.600 0.003 0.000 2.652 98 c HA 0.441 5.010 4.570 -0.002 0.000 0.412 98 c C 1.975 176.054 174.090 -0.018 0.000 1.294 98 c CA 0.552 56.881 56.329 -0.000 0.000 2.127 98 c CB 1.116 43.635 42.510 0.015 0.000 2.691 98 c HN 0.656 nan 8.230 nan 0.000 0.615 99 E N 0.244 120.421 120.200 -0.037 0.000 2.107 99 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 99 E C 1.479 178.013 176.600 -0.110 0.000 0.982 99 E CA 1.403 57.764 56.400 -0.065 0.000 0.809 99 E CB 0.248 29.905 29.700 -0.071 0.000 0.756 99 E HN 0.790 nan 8.360 nan 0.000 0.459 100 Q N -1.457 118.256 119.800 -0.144 0.000 2.061 100 Q HA 0.147 4.486 4.340 -0.002 0.000 0.159 100 Q C -0.368 175.585 176.000 -0.077 0.000 0.530 100 Q CA -0.384 55.271 55.803 -0.246 0.000 0.728 100 Q CB 0.353 28.767 28.738 -0.539 0.000 1.004 100 Q HN 0.063 nan 8.270 nan 0.000 0.426 101 Y N 0.506 120.788 120.300 -0.029 0.000 2.310 101 Y HA 0.396 4.945 4.550 -0.002 0.000 0.326 101 Y C -0.146 175.741 175.900 -0.020 0.000 1.151 101 Y CA -1.891 56.196 58.100 -0.022 0.000 1.195 101 Y CB 1.196 39.645 38.460 -0.018 0.000 1.210 101 Y HN 0.281 nan 8.280 nan 0.000 0.483 102 c N 1.939 120.628 118.600 0.149 0.000 2.455 102 c HA 0.824 5.393 4.570 -0.002 0.000 0.320 102 c C -0.610 173.474 174.090 -0.010 0.000 1.226 102 c CA -0.320 56.040 56.329 0.052 0.000 1.569 102 c CB 0.326 42.852 42.510 0.027 0.000 2.200 102 c HN 0.818 nan 8.230 nan 0.000 0.491 103 S N 4.583 120.248 115.700 -0.059 0.000 2.756 103 S HA 0.355 4.823 4.470 -0.002 0.000 0.303 103 S C -0.964 173.393 174.600 -0.404 0.000 1.135 103 S CA -0.484 57.595 58.200 -0.203 0.000 1.066 103 S CB 0.782 63.882 63.200 -0.166 0.000 1.008 103 S HN 0.825 nan 8.310 nan 0.000 0.482 104 D N 2.295 122.487 120.400 -0.345 0.000 2.360 104 D HA 0.245 4.883 4.640 -0.002 0.000 0.242 104 D C -0.213 175.758 176.300 -0.549 0.000 1.184 104 D CA 0.374 54.194 54.000 -0.299 0.000 0.930 104 D CB 0.451 41.166 40.800 -0.142 0.000 1.161 104 D HN 0.506 nan 8.370 nan 0.000 0.447 105 H N -0.611 118.459 119.070 0.001 0.000 3.026 105 H HA 0.123 4.678 4.556 -0.002 0.000 0.352 105 H C -0.342 174.985 175.328 -0.001 0.000 1.090 105 H CA -0.534 55.514 56.048 -0.000 0.000 1.268 105 H CB 1.453 31.215 29.762 0.001 0.000 1.816 105 H HN 0.238 nan 8.280 nan 0.000 0.518 106 T N 0.119 114.749 114.554 0.126 0.000 2.738 106 T HA 0.214 4.563 4.350 -0.002 0.000 0.277 106 T C 1.420 176.152 174.700 0.054 0.000 0.981 106 T CA 0.795 62.934 62.100 0.066 0.000 1.211 106 T CB -0.040 68.856 68.868 0.047 0.000 0.932 106 T HN 0.937 nan 8.240 nan 0.000 0.522 107 G N 3.510 112.334 108.800 0.040 0.000 3.444 107 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.222 107 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.222 107 G C 0.771 175.690 174.900 0.033 0.000 1.358 107 G CA 0.873 45.989 45.100 0.028 0.000 0.880 107 G HN 1.652 nan 8.290 nan 0.000 0.555 108 T N 0.485 115.065 114.554 0.043 0.000 2.718 108 T HA 0.422 4.771 4.350 -0.002 0.000 0.377 108 T C 0.725 175.462 174.700 0.061 0.000 1.072 108 T CA 1.120 63.245 62.100 0.041 0.000 1.065 108 T CB 0.360 69.245 68.868 0.028 0.000 1.194 108 T HN 1.240 nan 8.240 nan 0.000 0.517 109 K N -0.205 120.233 120.400 0.063 0.000 2.095 109 K HA 0.532 4.851 4.320 -0.002 0.000 0.252 109 K C 0.071 176.746 176.600 0.124 0.000 0.977 109 K CA -1.240 55.087 56.287 0.068 0.000 0.900 109 K CB 0.897 33.424 32.500 0.045 0.000 1.060 109 K HN 0.743 nan 8.250 nan 0.000 0.449 110 R N 0.210 120.766 120.500 0.093 0.000 2.774 110 R HA 0.147 4.486 4.340 -0.002 0.000 0.269 110 R C -0.626 175.758 176.300 0.140 0.000 1.068 110 R CA -0.200 55.959 56.100 0.098 0.000 1.180 110 R CB 0.321 30.631 30.300 0.017 0.000 1.077 110 R HN 0.784 nan 8.270 nan 0.000 0.513 111 S N -0.043 115.753 115.700 0.160 0.000 2.536 111 S HA 0.632 5.101 4.470 -0.002 0.000 0.298 111 S C -0.476 174.180 174.600 0.094 0.000 1.083 111 S CA -1.025 57.266 58.200 0.151 0.000 0.995 111 S CB 1.076 64.426 63.200 0.249 0.000 1.058 111 S HN 0.663 nan 8.310 nan 0.000 0.488 112 c N 1.833 120.479 118.600 0.077 0.000 2.397 112 c HA 0.836 5.405 4.570 -0.002 0.000 0.343 112 c C 0.647 174.786 174.090 0.081 0.000 1.188 112 c CA -0.689 55.681 56.329 0.068 0.000 1.992 112 c CB 0.913 43.447 42.510 0.040 0.000 2.358 112 c HN 0.996 nan 8.230 nan 0.000 0.518 113 R N -0.112 120.447 120.500 0.098 0.000 2.846 113 R HA 0.773 5.112 4.340 -0.002 0.000 0.263 113 R C -1.529 174.784 176.300 0.022 0.000 1.080 113 R CA -0.427 55.739 56.100 0.111 0.000 0.961 113 R CB 1.511 31.930 30.300 0.199 0.000 1.231 113 R HN 0.755 nan 8.270 nan 0.000 0.465 114 c N -0.475 118.130 118.600 0.008 0.000 2.971 114 c HA 0.464 5.033 4.570 -0.002 0.000 0.310 114 c C -0.224 173.806 174.090 -0.101 0.000 1.285 114 c CA -0.857 55.382 56.329 -0.150 0.000 1.593 114 c CB 1.518 44.017 42.510 -0.018 0.000 2.076 114 c HN 0.694 nan 8.230 nan 0.000 0.472 115 H N 1.168 120.040 119.070 -0.329 0.000 2.603 115 H HA 0.183 4.738 4.556 -0.001 0.000 0.370 115 H C 0.151 175.563 175.328 0.139 0.000 1.225 115 H CA 0.469 56.469 56.048 -0.079 0.000 1.410 115 H CB 0.727 30.370 29.762 -0.199 0.000 1.495 115 H HN 0.805 nan 8.280 nan 0.000 0.602 116 E N 0.475 120.794 120.200 0.198 0.000 2.442 116 E HA 0.081 4.430 4.350 -0.002 0.000 0.262 116 E C 0.553 177.407 176.600 0.424 0.000 1.004 116 E CA 1.051 57.604 56.400 0.256 0.000 0.928 116 E CB -0.006 29.779 29.700 0.140 0.000 0.937 116 E HN 0.892 nan 8.360 nan 0.000 0.446 117 G N 2.677 111.609 108.800 0.221 0.000 2.175 117 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.244 117 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.244 117 G C -0.608 174.233 174.900 -0.099 0.000 0.982 117 G CA 0.373 45.517 45.100 0.072 0.000 0.641 117 G HN 0.493 nan 8.290 nan 0.000 0.527 118 Y N 0.150 120.477 120.300 0.046 0.000 2.633 118 Y HA 0.792 5.341 4.550 -0.002 0.000 0.339 118 Y C 0.461 176.368 175.900 0.011 0.000 1.045 118 Y CA -0.603 57.505 58.100 0.013 0.000 1.098 118 Y CB 2.192 40.648 38.460 -0.006 0.000 1.296 118 Y HN 0.150 nan 8.280 nan 0.000 0.494 119 S N 0.733 116.538 115.700 0.174 0.000 2.588 119 S HA 0.509 4.978 4.470 -0.002 0.000 0.275 119 S C -1.935 172.713 174.600 0.080 0.000 1.130 119 S CA -0.661 57.597 58.200 0.097 0.000 0.855 119 S CB 1.961 65.193 63.200 0.054 0.000 1.116 119 S HN 0.471 nan 8.310 nan 0.000 0.472 120 L N 2.906 124.162 121.223 0.055 0.000 2.281 120 L HA 0.503 4.842 4.340 -0.002 0.000 0.285 120 L C -0.654 176.235 176.870 0.032 0.000 1.074 120 L CA -0.069 54.795 54.840 0.040 0.000 0.817 120 L CB 0.002 42.083 42.059 0.036 0.000 1.168 120 L HN 0.592 nan 8.230 nan 0.000 0.434 121 L N 4.382 125.622 121.223 0.027 0.000 2.476 121 L HA 0.247 4.586 4.340 -0.002 0.000 0.255 121 L C 1.714 178.594 176.870 0.017 0.000 1.218 121 L CA 0.063 54.915 54.840 0.020 0.000 0.819 121 L CB 0.316 42.385 42.059 0.018 0.000 1.119 121 L HN 0.826 nan 8.230 nan 0.000 0.485 122 A N 0.523 123.351 122.820 0.013 0.000 2.186 122 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 122 A C 1.494 179.084 177.584 0.011 0.000 1.159 122 A CA 1.561 53.605 52.037 0.011 0.000 0.680 122 A CB -0.870 18.135 19.000 0.008 0.000 0.787 122 A HN 0.940 nan 8.150 nan 0.000 0.467 123 D N -1.829 118.578 120.400 0.010 0.000 2.363 123 D HA 0.230 4.869 4.640 -0.002 0.000 0.226 123 D C 1.200 177.507 176.300 0.012 0.000 1.020 123 D CA 0.750 54.756 54.000 0.009 0.000 0.892 123 D CB -0.844 39.960 40.800 0.007 0.000 0.900 123 D HN 0.618 nan 8.370 nan 0.000 0.531 124 G N -0.114 108.695 108.800 0.015 0.000 2.258 124 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.274 124 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.274 124 G C 0.878 175.790 174.900 0.019 0.000 1.021 124 G CA 1.247 46.359 45.100 0.020 0.000 0.798 124 G HN 1.049 nan 8.290 nan 0.000 0.507 125 V N -5.683 114.238 119.914 0.013 0.000 3.221 125 V HA 0.523 4.642 4.120 -0.002 0.000 0.254 125 V C 1.010 177.102 176.094 -0.003 0.000 1.586 125 V CA 1.161 63.465 62.300 0.007 0.000 1.074 125 V CB 0.384 32.210 31.823 0.005 0.000 0.912 125 V HN 0.375 nan 8.190 nan 0.000 0.426 126 S N 0.131 115.831 115.700 0.001 0.000 2.713 126 S HA 0.726 5.195 4.470 -0.002 0.000 0.283 126 S C -0.414 174.191 174.600 0.008 0.000 1.161 126 S CA -0.105 58.094 58.200 -0.001 0.000 0.999 126 S CB 1.639 64.843 63.200 0.008 0.000 1.039 126 S HN 0.653 nan 8.310 nan 0.000 0.548 127 c N 1.008 119.618 118.600 0.017 0.000 2.609 127 c HA 0.821 5.389 4.570 -0.002 0.000 0.313 127 c C 0.311 174.501 174.090 0.167 0.000 1.175 127 c CA -0.711 55.659 56.329 0.070 0.000 1.434 127 c CB 1.375 43.876 42.510 -0.016 0.000 2.005 127 c HN 0.846 nan 8.230 nan 0.000 0.471 128 T N 2.624 117.291 114.554 0.188 0.000 2.893 128 T HA 0.626 4.975 4.350 -0.002 0.000 0.291 128 T C -2.964 171.753 174.700 0.029 0.000 1.028 128 T CA -1.445 60.732 62.100 0.130 0.000 0.995 128 T CB 1.618 70.510 68.868 0.040 0.000 1.051 128 T HN 0.385 nan 8.240 nan 0.000 0.470 129 P HA 0.206 nan 4.420 nan 0.000 0.268 129 P C 0.209 177.360 177.300 -0.248 0.000 1.204 129 P CA -0.069 62.738 63.100 -0.488 0.000 0.768 129 P CB 0.484 31.909 31.700 -0.457 0.000 0.842 130 T N -1.120 113.298 114.554 -0.227 0.000 3.182 130 T HA 0.435 4.784 4.350 -0.002 0.000 0.277 130 T C 0.190 174.822 174.700 -0.114 0.000 1.013 130 T CA -0.356 61.673 62.100 -0.118 0.000 0.900 130 T CB -0.752 68.082 68.868 -0.056 0.000 1.098 130 T HN 0.278 nan 8.240 nan 0.000 0.543 131 V N -2.814 117.004 119.914 -0.161 0.000 3.206 131 V HA 0.606 4.725 4.120 -0.002 0.000 0.305 131 V C 0.959 176.937 176.094 -0.194 0.000 1.257 131 V CA -0.995 61.226 62.300 -0.131 0.000 1.057 131 V CB 1.967 33.739 31.823 -0.085 0.000 1.075 131 V HN 0.148 nan 8.190 nan 0.000 0.443 132 E N 0.320 120.388 120.200 -0.220 0.000 2.152 132 E HA -0.030 4.319 4.350 -0.002 0.000 0.192 132 E C -0.220 175.998 176.600 -0.637 0.000 0.983 132 E CA 1.237 57.375 56.400 -0.437 0.000 0.818 132 E CB 0.078 29.468 29.700 -0.516 0.000 0.758 132 E HN 0.749 nan 8.360 nan 0.000 0.467 133 Y N 1.501 121.758 120.300 -0.071 0.000 2.658 133 Y HA 0.322 4.872 4.550 -0.000 0.000 0.362 133 Y C -2.207 173.647 175.900 -0.076 0.000 1.017 133 Y CA -2.920 55.143 58.100 -0.062 0.000 1.134 133 Y CB 0.741 39.181 38.460 -0.035 0.000 1.144 133 Y HN 0.071 nan 8.280 nan 0.000 0.655 134 P HA 0.078 nan 4.420 nan 0.000 0.269 134 P C 0.276 177.606 177.300 0.050 0.000 1.209 134 P CA -0.173 62.857 63.100 -0.116 0.000 0.776 134 P CB 1.127 32.489 31.700 -0.565 0.000 0.876 135 C N -0.253 119.096 119.300 0.082 0.000 2.727 135 C HA 0.556 5.015 4.460 -0.002 0.000 0.401 135 C C 1.764 176.783 174.990 0.049 0.000 1.294 135 C CA 0.571 59.605 59.018 0.026 0.000 2.134 135 C CB -0.932 26.745 27.740 -0.104 0.000 2.724 135 C HN 1.004 nan 8.230 nan 0.000 0.677 136 G N 1.220 110.025 108.800 0.008 0.000 2.212 136 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.266 136 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.266 136 G C -0.037 174.888 174.900 0.043 0.000 0.978 136 G CA 0.635 45.739 45.100 0.005 0.000 0.632 136 G HN 0.860 nan 8.290 nan 0.000 0.537 137 K N 0.216 120.662 120.400 0.076 0.000 2.164 137 K HA 0.639 4.958 4.320 -0.002 0.000 0.258 137 K C 0.187 176.825 176.600 0.063 0.000 0.951 137 K CA -0.787 55.545 56.287 0.074 0.000 0.844 137 K CB 1.567 34.120 32.500 0.089 0.000 1.099 137 K HN 0.248 nan 8.250 nan 0.000 0.435 138 I N 5.316 125.915 120.570 0.049 0.000 2.310 138 I HA 0.117 4.286 4.170 -0.002 0.000 0.287 138 I C -1.524 174.625 176.117 0.053 0.000 1.073 138 I CA -2.137 59.188 61.300 0.042 0.000 1.216 138 I CB 1.083 39.098 38.000 0.025 0.000 1.415 138 I HN 0.253 nan 8.210 nan 0.000 0.480 139 P HA -0.278 nan 4.420 nan 0.000 0.218 139 P C 1.705 179.045 177.300 0.065 0.000 1.165 139 P CA 1.825 64.991 63.100 0.110 0.000 0.922 139 P CB -0.006 31.802 31.700 0.181 0.000 0.794 140 I N -4.451 116.147 120.570 0.047 0.000 3.164 140 I HA -0.096 4.073 4.170 -0.002 0.000 0.278 140 I C 1.240 177.370 176.117 0.023 0.000 1.320 140 I CA 1.481 62.799 61.300 0.031 0.000 1.422 140 I CB -0.738 37.274 38.000 0.020 0.000 1.066 140 I HN -0.046 nan 8.210 nan 0.000 0.503 141 L N -0.038 121.199 121.223 0.025 0.000 2.858 141 L HA 0.388 4.727 4.340 -0.002 0.000 0.251 141 L C 0.783 177.663 176.870 0.017 0.000 1.149 141 L CA -0.132 54.719 54.840 0.018 0.000 0.955 141 L CB -0.018 42.050 42.059 0.016 0.000 1.289 141 L HN 0.162 nan 8.230 nan 0.000 0.542 142 E N 0.000 120.213 120.200 0.021 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.408 56.400 0.014 0.000 0.976 142 E CB 0.000 29.709 29.700 0.016 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440