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 2a2q_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 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 N N -0.030 118.707 118.700 0.061 0.000 2.229 2 N HA 0.768 5.507 4.740 -0.002 0.000 0.298 2 N C -0.707 174.845 175.510 0.069 0.000 1.114 2 N CA 0.065 53.153 53.050 0.063 0.000 0.776 2 N CB 2.335 40.862 38.487 0.066 0.000 1.501 2 N HN 1.511 nan 8.380 nan 0.000 0.474 3 A N 1.308 124.173 122.820 0.075 0.000 3.277 3 A HA 0.208 4.527 4.320 -0.002 0.000 0.281 3 A C 0.534 178.158 177.584 0.067 0.000 1.179 3 A CA -0.672 51.408 52.037 0.072 0.000 0.879 3 A CB -0.648 18.367 19.000 0.026 0.000 1.374 3 A HN 0.698 nan 8.150 nan 0.000 0.590 4 F N 1.015 120.969 119.950 0.007 0.000 2.057 4 F HA -0.358 4.168 4.527 -0.002 0.000 0.253 4 F C 0.275 176.075 175.800 0.001 0.000 1.073 4 F CA 2.482 60.485 58.000 0.004 0.000 1.543 4 F CB -0.916 38.086 39.000 0.004 0.000 0.857 4 F HN 0.374 nan 8.300 nan 0.000 0.456 9 R N 0.997 121.494 120.500 -0.004 0.000 2.707 9 R HA 0.504 4.843 4.340 -0.002 0.000 0.270 9 R C -1.960 174.327 176.300 -0.021 0.000 1.083 9 R CA -1.311 54.780 56.100 -0.015 0.000 1.182 9 R CB -0.512 29.775 30.300 -0.021 0.000 1.084 9 R HN -0.078 nan 8.270 nan 0.000 0.528 10 P HA 0.128 nan 4.420 nan 0.000 0.276 10 P C -0.371 176.896 177.300 -0.055 0.000 1.261 10 P CA -0.494 62.582 63.100 -0.041 0.000 0.800 10 P CB 0.412 32.086 31.700 -0.043 0.000 1.066 11 G N 0.017 108.774 108.800 -0.072 0.000 2.414 11 G HA2 0.388 4.347 3.960 -0.002 0.000 0.236 11 G HA3 0.388 4.347 3.960 -0.002 0.000 0.236 11 G C -0.482 174.348 174.900 -0.116 0.000 1.293 11 G CA 0.037 45.078 45.100 -0.098 0.000 0.869 11 G HN 0.465 nan 8.290 nan 0.000 0.556 12 S N 1.782 117.408 115.700 -0.124 0.000 2.689 12 S HA 0.348 4.817 4.470 -0.002 0.000 0.274 12 S C -0.265 174.246 174.600 -0.149 0.000 1.176 12 S CA -0.814 57.308 58.200 -0.129 0.000 1.014 12 S CB 0.829 63.980 63.200 -0.083 0.000 1.071 12 S HN 0.799 nan 8.310 nan 0.000 0.478 22 c N 0.110 118.984 118.600 0.456 0.000 2.349 22 c HA 0.927 5.496 4.570 -0.002 0.000 0.361 22 c C 1.088 175.496 174.090 0.531 0.000 1.189 22 c CA -0.437 56.113 56.329 0.369 0.000 2.155 22 c CB 1.076 43.726 42.510 0.233 0.000 2.336 22 c HN 0.874 nan 8.230 nan 0.000 0.540 23 S N 1.155 117.045 115.700 0.317 0.000 2.669 23 S HA 0.554 5.023 4.470 -0.002 0.000 0.270 23 S C -0.286 174.267 174.600 -0.079 0.000 1.225 23 S CA -0.412 57.940 58.200 0.254 0.000 0.991 23 S CB 0.450 63.730 63.200 0.134 0.000 0.987 23 S HN 1.014 nan 8.310 nan 0.000 0.552 31 F N 2.015 121.842 119.950 -0.205 0.000 2.416 31 F HA 0.151 4.677 4.527 -0.002 0.000 0.296 31 F C 1.720 177.458 175.800 -0.104 0.000 1.099 31 F CA 1.253 59.160 58.000 -0.156 0.000 1.427 31 F CB -0.057 38.844 39.000 -0.164 0.000 1.079 31 F HN -0.058 nan 8.300 nan 0.000 0.536 32 K N -0.991 119.429 120.400 0.034 0.000 8.623 32 K HA -0.339 3.980 4.320 -0.002 0.000 0.494 32 K C 0.347 176.973 176.600 0.043 0.000 0.366 32 K CA 2.010 58.305 56.287 0.014 0.000 1.954 32 K CB -1.521 30.977 32.500 -0.002 0.000 0.699 32 K HN 0.288 nan 8.250 nan 0.000 0.968 33 D N 0.741 121.183 120.400 0.070 0.000 2.389 33 D HA 0.421 5.060 4.640 -0.002 0.000 0.247 33 D C 0.155 176.495 176.300 0.066 0.000 1.128 33 D CA 0.678 54.715 54.000 0.061 0.000 0.884 33 D CB 1.031 41.866 40.800 0.059 0.000 1.194 33 D HN 0.390 nan 8.370 nan 0.000 0.441 37 T N 3.119 117.592 114.554 -0.135 0.000 2.759 37 T HA -0.195 4.154 4.350 -0.002 0.000 0.269 37 T C 1.604 176.368 174.700 0.107 0.000 1.042 37 T CA 1.745 63.782 62.100 -0.104 0.000 1.140 37 T CB -0.099 68.700 68.868 -0.115 0.000 0.864 37 T HN 0.133 nan 8.240 nan 0.000 0.455 38 K N 2.027 122.525 120.400 0.164 0.000 2.002 38 K HA -0.098 4.221 4.320 -0.002 0.000 0.209 38 K C 2.417 179.136 176.600 0.198 0.000 1.048 38 K CA 1.554 57.998 56.287 0.263 0.000 0.930 38 K CB -0.584 32.028 32.500 0.187 0.000 0.714 38 K HN 0.523 nan 8.250 nan 0.000 0.438 39 L N -0.957 120.315 121.223 0.081 0.000 2.201 39 L HA 0.010 4.349 4.340 -0.002 0.000 0.212 39 L C 2.571 179.458 176.870 0.029 0.000 1.105 39 L CA 1.250 56.115 54.840 0.041 0.000 0.775 39 L CB -0.877 41.185 42.059 0.006 0.000 0.913 39 L HN 0.058 nan 8.230 nan 0.000 0.440 40 F N 0.284 120.151 119.950 -0.138 0.000 2.084 40 F HA -0.179 4.347 4.527 -0.002 0.000 0.296 40 F C 2.390 178.252 175.800 0.102 0.000 1.111 40 F CA 1.463 59.385 58.000 -0.130 0.000 1.224 40 F CB -0.607 38.135 39.000 -0.430 0.000 0.991 40 F HN 0.176 nan 8.300 nan 0.000 0.471 41 W N 0.913 122.205 121.300 -0.013 0.000 2.342 41 W HA -0.269 4.391 4.660 -0.002 0.000 0.297 41 W C 2.244 178.769 176.519 0.010 0.000 1.213 41 W CA 1.631 59.012 57.345 0.060 0.000 1.251 41 W CB -0.562 29.119 29.460 0.368 0.000 1.136 41 W HN 0.175 nan 8.180 nan 0.000 0.526 42 I N 0.796 121.416 120.570 0.084 0.000 2.185 42 I HA -0.381 3.788 4.170 -0.002 0.000 0.246 42 I C 2.531 178.555 176.117 -0.155 0.000 1.088 42 I CA 2.227 63.521 61.300 -0.011 0.000 1.347 42 I CB -0.415 37.610 38.000 0.041 0.000 1.041 42 I HN -0.217 nan 8.210 nan 0.000 0.415 43 S N -1.634 113.942 115.700 -0.206 0.000 2.441 43 S HA -0.070 4.399 4.470 -0.002 0.000 0.224 43 S C 1.796 176.203 174.600 -0.321 0.000 1.043 43 S CA 0.253 58.322 58.200 -0.218 0.000 0.948 43 S CB -0.360 62.745 63.200 -0.158 0.000 0.810 43 S HN 0.504 nan 8.310 nan 0.000 0.504 44 Y N 3.299 123.208 120.300 -0.653 0.000 2.165 44 Y HA -0.170 4.379 4.550 -0.002 0.000 0.286 44 Y C 2.308 177.801 175.900 -0.678 0.000 1.155 44 Y CA 1.587 59.242 58.100 -0.742 0.000 1.164 44 Y CB -0.316 37.414 38.460 -1.218 0.000 0.978 44 Y HN 0.335 nan 8.280 nan 0.000 0.513 45 S N -1.771 113.380 115.700 -0.914 0.000 2.577 45 S HA 0.044 4.513 4.470 -0.002 0.000 0.219 45 S C 1.302 175.633 174.600 -0.449 0.000 0.962 45 S CA 0.371 58.066 58.200 -0.841 0.000 0.921 45 S CB -0.152 62.379 63.200 -1.114 0.000 0.789 45 S HN 0.518 nan 8.310 nan 0.000 0.497 46 D N 1.969 122.151 120.400 -0.362 0.000 2.149 46 D HA 0.259 4.898 4.640 -0.002 0.000 0.201 46 D C 1.002 177.201 176.300 -0.169 0.000 0.972 46 D CA 1.540 55.414 54.000 -0.209 0.000 0.835 46 D CB -0.229 40.474 40.800 -0.161 0.000 0.966 46 D HN 0.698 nan 8.370 nan 0.000 0.476 47 G N 0.173 108.851 108.800 -0.203 0.000 2.719 47 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.686 47 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.686 47 G C -0.898 173.941 174.900 -0.101 0.000 1.201 47 G CA -0.262 44.747 45.100 -0.152 0.000 0.768 47 G HN 0.264 nan 8.290 nan 0.000 0.629 48 D N 1.145 121.493 120.400 -0.087 0.000 2.422 48 D HA 0.465 5.104 4.640 -0.002 0.000 0.227 48 D C 1.634 177.910 176.300 -0.039 0.000 1.190 48 D CA -0.429 53.537 54.000 -0.057 0.000 0.905 48 D CB 0.995 41.758 40.800 -0.060 0.000 1.034 48 D HN 0.357 nan 8.370 nan 0.000 0.507 49 Q N 1.611 121.411 119.800 -0.001 0.000 2.508 49 Q HA -0.022 4.317 4.340 -0.002 0.000 0.214 49 Q C 1.488 177.446 176.000 -0.070 0.000 0.979 49 Q CA 0.667 56.487 55.803 0.028 0.000 0.911 49 Q CB -0.095 28.744 28.738 0.168 0.000 0.969 49 Q HN 0.547 nan 8.270 nan 0.000 0.504 50 c N -0.831 117.724 118.600 -0.076 0.000 2.618 50 c HA 0.281 4.850 4.570 -0.002 0.000 0.264 50 c C 2.416 176.428 174.090 -0.131 0.000 1.334 50 c CA -0.023 56.218 56.329 -0.148 0.000 1.731 50 c CB -1.036 41.434 42.510 -0.067 0.000 1.852 50 c HN 0.604 nan 8.230 nan 0.000 0.566 51 A N 1.749 124.512 122.820 -0.095 0.000 1.948 51 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 51 A C 2.180 179.711 177.584 -0.087 0.000 1.177 51 A CA 2.383 54.373 52.037 -0.079 0.000 0.636 51 A CB -0.732 18.230 19.000 -0.065 0.000 0.815 51 A HN 0.695 nan 8.150 nan 0.000 0.449 52 S N -0.950 114.684 115.700 -0.110 0.000 2.660 52 S HA 0.185 4.654 4.470 -0.002 0.000 0.223 52 S C 0.603 175.127 174.600 -0.127 0.000 0.963 52 S CA 0.616 58.753 58.200 -0.106 0.000 0.932 52 S CB -0.661 62.477 63.200 -0.105 0.000 0.775 52 S HN 0.798 nan 8.310 nan 0.000 0.531 53 S N 2.708 118.321 115.700 -0.146 0.000 3.524 53 S HA -0.070 4.399 4.470 -0.002 0.000 0.377 53 S C -0.908 173.591 174.600 -0.169 0.000 0.949 53 S CA 0.702 58.817 58.200 -0.142 0.000 1.264 53 S CB -1.225 61.920 63.200 -0.093 0.000 0.918 53 S HN 0.684 nan 8.310 nan 0.000 0.517 54 P HA 0.031 nan 4.420 nan 0.000 0.223 54 P C 0.083 177.291 177.300 -0.153 0.000 1.151 54 P CA 0.463 63.394 63.100 -0.281 0.000 0.787 54 P CB -0.245 31.055 31.700 -0.665 0.000 0.788 55 c N 2.150 120.670 118.600 -0.133 0.000 2.464 55 c HA 0.307 4.876 4.570 -0.002 0.000 0.370 55 c C 0.946 174.994 174.090 -0.071 0.000 1.267 55 c CA -0.618 55.681 56.329 -0.051 0.000 1.781 55 c CB -1.145 41.360 42.510 -0.008 0.000 2.431 55 c HN 0.312 nan 8.230 nan 0.000 0.556 56 Q N 1.717 121.474 119.800 -0.071 0.000 2.237 56 Q HA 0.263 4.602 4.340 -0.002 0.000 0.219 56 Q C 0.359 176.215 176.000 -0.241 0.000 0.999 56 Q CA -0.568 55.166 55.803 -0.115 0.000 0.959 56 Q CB 0.394 29.093 28.738 -0.065 0.000 1.173 56 Q HN 0.701 nan 8.270 nan 0.000 0.527 57 N N -0.160 118.341 118.700 -0.331 0.000 2.716 57 N HA -0.228 4.511 4.740 -0.002 0.000 0.250 57 N C 0.302 175.475 175.510 -0.561 0.000 1.033 57 N CA 1.179 53.841 53.050 -0.646 0.000 0.727 57 N CB -1.336 36.297 38.487 -1.423 0.000 0.950 57 N HN 1.044 nan 8.380 nan 0.000 0.541 58 G N -2.232 106.397 108.800 -0.285 0.000 2.143 58 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.248 58 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.248 58 G C 0.574 175.404 174.900 -0.117 0.000 0.991 58 G CA 0.654 45.647 45.100 -0.178 0.000 0.689 58 G HN 0.869 nan 8.290 nan 0.000 0.522 59 G N -0.627 108.105 108.800 -0.113 0.000 2.599 59 G HA2 0.567 4.526 3.960 -0.002 0.000 0.264 59 G HA3 0.567 4.526 3.960 -0.002 0.000 0.264 59 G C 0.024 174.937 174.900 0.022 0.000 1.200 59 G CA 0.570 45.659 45.100 -0.019 0.000 0.896 59 G HN 0.813 nan 8.290 nan 0.000 0.536 60 S N -1.232 114.532 115.700 0.106 0.000 2.473 60 S HA 0.387 4.856 4.470 -0.002 0.000 0.307 60 S C -0.475 174.258 174.600 0.221 0.000 1.094 60 S CA -0.503 57.763 58.200 0.110 0.000 1.070 60 S CB 1.438 64.671 63.200 0.055 0.000 1.019 60 S HN 0.748 nan 8.310 nan 0.000 0.480 61 c N 3.803 122.479 118.600 0.126 0.000 2.365 61 c HA 0.608 5.177 4.570 -0.002 0.000 0.351 61 c C -0.440 173.754 174.090 0.172 0.000 1.240 61 c CA -0.451 55.971 56.329 0.155 0.000 2.062 61 c CB -0.259 42.255 42.510 0.006 0.000 2.387 61 c HN 0.814 nan 8.230 nan 0.000 0.537 62 K N 3.663 124.222 120.400 0.266 0.000 2.578 62 K HA 0.252 4.571 4.320 -0.002 0.000 0.250 62 K C -1.215 175.499 176.600 0.190 0.000 0.955 62 K CA -0.357 56.056 56.287 0.210 0.000 0.825 62 K CB 1.543 34.225 32.500 0.302 0.000 1.151 62 K HN 0.781 nan 8.250 nan 0.000 0.432 63 D N 2.180 122.649 120.400 0.115 0.000 2.399 63 D HA 0.021 4.660 4.640 -0.002 0.000 0.241 63 D C -0.241 176.105 176.300 0.076 0.000 1.133 63 D CA 0.795 54.853 54.000 0.097 0.000 0.890 63 D CB 0.807 41.631 40.800 0.040 0.000 1.201 63 D HN 0.209 nan 8.370 nan 0.000 0.432 64 Q N 1.305 121.142 119.800 0.063 0.000 2.857 64 Q HA 0.355 4.694 4.340 -0.002 0.000 0.319 64 Q C -0.689 175.314 176.000 0.006 0.000 0.963 64 Q CA -0.921 54.898 55.803 0.027 0.000 0.770 64 Q CB 0.601 29.348 28.738 0.016 0.000 1.492 64 Q HN 0.459 nan 8.270 nan 0.000 0.493 65 L N 2.812 124.029 121.223 -0.010 0.000 2.433 65 L HA 0.036 4.375 4.340 -0.002 0.000 0.275 65 L C 0.341 177.200 176.870 -0.018 0.000 1.128 65 L CA 0.347 55.174 54.840 -0.023 0.000 0.875 65 L CB 0.137 42.181 42.059 -0.025 0.000 1.171 65 L HN 0.593 nan 8.230 nan 0.000 0.463 66 Q N 0.957 120.748 119.800 -0.016 0.000 2.461 66 Q HA -0.223 4.116 4.340 -0.002 0.000 0.264 66 Q C -0.066 175.937 176.000 0.004 0.000 1.085 66 Q CA 1.187 56.986 55.803 -0.007 0.000 1.006 66 Q CB -1.458 27.272 28.738 -0.014 0.000 1.437 66 Q HN 0.948 nan 8.270 nan 0.000 0.514 67 S N -2.142 113.572 115.700 0.022 0.000 2.669 67 S HA 0.809 5.278 4.470 -0.002 0.000 0.266 67 S C -1.025 173.625 174.600 0.083 0.000 1.149 67 S CA -0.528 57.667 58.200 -0.007 0.000 0.842 67 S CB 1.753 64.883 63.200 -0.117 0.000 1.160 67 S HN 0.495 nan 8.310 nan 0.000 0.487 68 Y N -1.342 118.952 120.300 -0.011 0.000 2.705 68 Y HA 0.876 5.425 4.550 -0.002 0.000 0.332 68 Y C -1.699 174.196 175.900 -0.008 0.000 1.221 68 Y CA -1.608 56.494 58.100 0.003 0.000 1.059 68 Y CB 0.807 39.271 38.460 0.006 0.000 1.298 68 Y HN 0.767 nan 8.280 nan 0.000 0.459 69 I N 1.763 122.438 120.570 0.175 0.000 2.498 69 I HA 0.453 4.622 4.170 -0.002 0.000 0.290 69 I C -1.173 175.021 176.117 0.129 0.000 1.032 69 I CA -0.760 60.545 61.300 0.007 0.000 1.073 69 I CB 1.910 39.861 38.000 -0.082 0.000 1.251 69 I HN 0.669 nan 8.210 nan 0.000 0.426 70 c N 5.860 124.471 118.600 0.018 0.000 2.273 70 c HA 0.506 5.075 4.570 -0.002 0.000 0.328 70 c C -0.226 173.769 174.090 -0.158 0.000 1.275 70 c CA -0.472 55.900 56.329 0.071 0.000 1.704 70 c CB -0.345 42.239 42.510 0.124 0.000 2.326 70 c HN 0.413 nan 8.230 nan 0.000 0.517 71 F N 2.449 122.426 119.950 0.044 0.000 2.385 71 F HA 0.389 4.915 4.527 -0.002 0.000 0.360 71 F C 0.764 176.579 175.800 0.024 0.000 1.122 71 F CA -0.386 57.632 58.000 0.030 0.000 1.090 71 F CB 0.442 39.455 39.000 0.021 0.000 1.150 71 F HN 0.514 nan 8.300 nan 0.000 0.472 72 c N 3.919 122.595 118.600 0.126 0.000 2.351 72 c HA 0.554 5.123 4.570 -0.002 0.000 0.359 72 c C 0.615 174.784 174.090 0.133 0.000 1.193 72 c CA -1.248 55.147 56.329 0.110 0.000 2.270 72 c CB 0.883 43.463 42.510 0.117 0.000 2.369 72 c HN 0.643 nan 8.230 nan 0.000 0.553 73 L N 2.230 123.537 121.223 0.139 0.000 2.452 73 L HA 0.180 4.519 4.340 -0.002 0.000 0.267 73 L C -1.192 175.807 176.870 0.214 0.000 1.188 73 L CA -0.983 53.957 54.840 0.166 0.000 0.821 73 L CB 0.418 42.578 42.059 0.168 0.000 1.102 73 L HN 0.483 nan 8.230 nan 0.000 0.470 74 P HA -0.233 nan 4.420 nan 0.000 0.218 74 P C 0.766 178.078 177.300 0.020 0.000 1.152 74 P CA 1.468 64.614 63.100 0.076 0.000 0.857 74 P CB 0.191 31.920 31.700 0.048 0.000 0.787 75 A N -2.884 119.923 122.820 -0.022 0.000 2.259 75 A HA 0.197 4.516 4.320 -0.002 0.000 0.208 75 A C 0.270 177.370 177.584 -0.806 0.000 1.201 75 A CA 0.293 52.101 52.037 -0.382 0.000 0.824 75 A CB -0.848 17.850 19.000 -0.502 0.000 0.838 75 A HN 0.096 nan 8.150 nan 0.000 0.485 76 F N -0.870 119.052 119.950 -0.045 0.000 2.603 76 F HA 0.583 5.109 4.527 -0.001 0.000 0.317 76 F C 0.244 176.033 175.800 -0.019 0.000 1.066 76 F CA -0.869 57.101 58.000 -0.049 0.000 0.941 76 F CB 1.615 40.558 39.000 -0.094 0.000 1.291 76 F HN 0.330 nan 8.300 nan 0.000 0.472 77 E N -0.055 120.251 120.200 0.177 0.000 2.435 77 E HA 0.764 5.113 4.350 -0.002 0.000 0.272 77 E C -0.749 175.908 176.600 0.094 0.000 1.031 77 E CA -1.413 55.045 56.400 0.097 0.000 0.872 77 E CB 2.046 31.773 29.700 0.046 0.000 1.588 77 E HN 1.102 nan 8.360 nan 0.000 0.460 78 G N 0.176 109.007 108.800 0.051 0.000 2.629 78 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.686 78 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.686 78 G C 0.155 175.073 174.900 0.030 0.000 1.232 78 G CA -0.013 45.113 45.100 0.044 0.000 0.803 78 G HN 0.703 nan 8.290 nan 0.000 0.638 79 R N 0.258 120.769 120.500 0.019 0.000 2.133 79 R HA -0.125 4.214 4.340 -0.002 0.000 0.247 79 R C 1.239 177.586 176.300 0.078 0.000 1.151 79 R CA 2.021 58.127 56.100 0.010 0.000 0.971 79 R CB -0.159 30.140 30.300 -0.002 0.000 0.866 79 R HN 0.471 nan 8.270 nan 0.000 0.447 80 N N -0.679 118.077 118.700 0.093 0.000 2.282 80 N HA 0.106 4.845 4.740 -0.002 0.000 0.240 80 N C -0.382 175.163 175.510 0.057 0.000 1.182 80 N CA 0.463 53.576 53.050 0.105 0.000 0.874 80 N CB 0.500 39.046 38.487 0.098 0.000 1.126 80 N HN 0.225 nan 8.380 nan 0.000 0.516 81 c N 1.778 120.416 118.600 0.063 0.000 4.331 81 c HA -0.126 4.443 4.570 -0.002 0.000 0.293 81 c C 1.997 176.148 174.090 0.101 0.000 1.436 81 c CA 0.835 57.207 56.329 0.072 0.000 1.993 81 c CB -2.000 40.505 42.510 -0.009 0.000 1.266 81 c HN 0.580 nan 8.230 nan 0.000 0.795 82 E N 0.288 120.561 120.200 0.123 0.000 2.285 82 E HA -0.070 4.279 4.350 -0.002 0.000 0.194 82 E C 0.364 177.138 176.600 0.290 0.000 0.997 82 E CA 1.003 57.504 56.400 0.168 0.000 0.845 82 E CB -0.177 29.591 29.700 0.113 0.000 0.782 82 E HN 0.671 nan 8.360 nan 0.000 0.491 83 T N 2.550 117.256 114.554 0.253 0.000 2.749 83 T HA 0.162 4.511 4.350 -0.002 0.000 0.295 83 T C -0.394 174.485 174.700 0.299 0.000 0.936 83 T CA -0.273 61.974 62.100 0.245 0.000 1.060 83 T CB 0.328 69.271 68.868 0.125 0.000 0.904 83 T HN 0.159 nan 8.240 nan 0.000 0.500 84 H N 3.318 122.430 119.070 0.070 0.000 2.782 84 H HA 0.151 4.706 4.556 -0.002 0.000 0.285 84 H C 1.043 176.261 175.328 -0.184 0.000 1.093 84 H CA -0.449 55.521 56.048 -0.130 0.000 1.410 84 H CB 1.161 30.899 29.762 -0.039 0.000 1.439 84 H HN 0.617 nan 8.280 nan 0.000 0.469 85 K N 1.814 122.089 120.400 -0.207 0.000 2.211 85 K HA -0.138 4.181 4.320 -0.002 0.000 0.204 85 K C 0.686 177.228 176.600 -0.098 0.000 1.047 85 K CA 1.142 57.348 56.287 -0.135 0.000 0.935 85 K CB 0.216 32.612 32.500 -0.173 0.000 0.728 85 K HN 0.554 nan 8.250 nan 0.000 0.452 86 D N 0.778 121.108 120.400 -0.118 0.000 2.348 86 D HA -0.087 4.552 4.640 -0.002 0.000 0.216 86 D C 0.511 176.800 176.300 -0.017 0.000 0.970 86 D CA 0.955 54.919 54.000 -0.061 0.000 0.889 86 D CB 0.041 40.806 40.800 -0.058 0.000 0.912 86 D HN 0.134 nan 8.370 nan 0.000 0.524 87 D N 0.075 120.474 120.400 -0.001 0.000 2.388 87 D HA 0.035 4.674 4.640 -0.002 0.000 0.221 87 D C 1.048 177.343 176.300 -0.009 0.000 1.133 87 D CA 0.100 54.096 54.000 -0.007 0.000 0.831 87 D CB 0.490 41.276 40.800 -0.024 0.000 0.962 87 D HN 0.056 nan 8.370 nan 0.000 0.502 88 Q N 0.086 119.879 119.800 -0.011 0.000 2.198 88 Q HA 0.121 4.460 4.340 -0.002 0.000 0.209 88 Q C 0.448 176.441 176.000 -0.013 0.000 0.848 88 Q CA -0.308 55.488 55.803 -0.011 0.000 0.974 88 Q CB 0.702 29.432 28.738 -0.013 0.000 1.115 88 Q HN 0.133 nan 8.270 nan 0.000 0.494 89 L N 2.978 124.194 121.223 -0.012 0.000 2.376 89 L HA 0.208 4.547 4.340 -0.002 0.000 0.250 89 L C -0.101 176.763 176.870 -0.010 0.000 1.335 89 L CA 0.081 54.915 54.840 -0.009 0.000 1.214 89 L CB -0.835 41.221 42.059 -0.005 0.000 1.395 89 L HN 0.061 nan 8.230 nan 0.000 0.424 90 I N -2.358 118.203 120.570 -0.015 0.000 2.957 90 I HA 0.325 4.494 4.170 -0.002 0.000 0.310 90 I C 0.988 177.091 176.117 -0.023 0.000 1.063 90 I CA -1.013 60.274 61.300 -0.022 0.000 1.033 90 I CB 1.377 39.364 38.000 -0.022 0.000 1.230 90 I HN 0.018 nan 8.210 nan 0.000 0.447 91 c N 1.275 119.855 118.600 -0.033 0.000 2.419 91 c HA -0.093 4.476 4.570 -0.002 0.000 0.281 91 c C 2.579 176.657 174.090 -0.019 0.000 1.336 91 c CA 0.885 57.197 56.329 -0.028 0.000 1.770 91 c CB -1.293 41.191 42.510 -0.042 0.000 1.929 91 c HN 0.784 nan 8.230 nan 0.000 0.509 92 V N -0.482 119.420 119.914 -0.020 0.000 3.217 92 V HA 0.065 4.184 4.120 -0.002 0.000 0.264 92 V C 0.759 176.846 176.094 -0.012 0.000 1.135 92 V CA 1.421 63.712 62.300 -0.015 0.000 1.142 92 V CB -0.781 31.033 31.823 -0.016 0.000 0.754 92 V HN 0.523 nan 8.190 nan 0.000 0.484 93 N N 2.088 120.780 118.700 -0.012 0.000 2.645 93 N HA 0.132 4.871 4.740 -0.002 0.000 0.233 93 N C 0.153 175.657 175.510 -0.009 0.000 1.058 93 N CA -0.028 53.015 53.050 -0.011 0.000 0.942 93 N CB -0.468 38.012 38.487 -0.012 0.000 1.210 93 N HN 0.391 nan 8.380 nan 0.000 0.512 94 E N 1.898 122.093 120.200 -0.008 0.000 2.297 94 E HA -0.317 4.032 4.350 -0.002 0.000 0.228 94 E C -0.122 176.475 176.600 -0.005 0.000 1.213 94 E CA 0.487 56.883 56.400 -0.007 0.000 0.712 94 E CB -1.643 28.052 29.700 -0.008 0.000 1.202 94 E HN 0.823 nan 8.360 nan 0.000 0.376 95 N N -1.000 117.698 118.700 -0.003 0.000 2.708 95 N HA -0.268 4.471 4.740 -0.002 0.000 0.251 95 N C 0.699 176.209 175.510 0.000 0.000 1.123 95 N CA 2.386 55.438 53.050 0.003 0.000 0.739 95 N CB -1.129 37.362 38.487 0.008 0.000 1.113 95 N HN 0.874 nan 8.380 nan 0.000 0.561 96 G N -1.718 107.078 108.800 -0.006 0.000 2.168 96 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.257 96 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.257 96 G C 1.526 176.425 174.900 -0.003 0.000 0.997 96 G CA 1.089 46.185 45.100 -0.006 0.000 0.708 96 G HN 1.732 nan 8.290 nan 0.000 0.520 97 G N -2.470 106.327 108.800 -0.004 0.000 2.184 97 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.264 97 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.264 97 G C 0.725 175.622 174.900 -0.005 0.000 0.975 97 G CA 0.749 45.846 45.100 -0.005 0.000 0.642 97 G HN 1.606 nan 8.290 nan 0.000 0.536 98 c N 0.487 119.087 118.600 -0.001 0.000 2.601 98 c HA 0.477 5.046 4.570 -0.002 0.000 0.409 98 c C 1.912 175.989 174.090 -0.022 0.000 1.293 98 c CA 0.295 56.623 56.329 -0.003 0.000 2.101 98 c CB 1.242 43.763 42.510 0.017 0.000 2.639 98 c HN 0.619 nan 8.230 nan 0.000 0.592 99 E N 0.878 121.051 120.200 -0.044 0.000 2.072 99 E HA -0.141 4.208 4.350 -0.002 0.000 0.190 99 E C 1.458 177.986 176.600 -0.119 0.000 0.982 99 E CA 1.404 57.759 56.400 -0.076 0.000 0.803 99 E CB 0.224 29.871 29.700 -0.089 0.000 0.755 99 E HN 0.781 nan 8.360 nan 0.000 0.453 100 Q N -1.282 118.426 119.800 -0.154 0.000 2.451 100 Q HA 0.133 4.472 4.340 -0.002 0.000 0.189 100 Q C -0.218 175.741 176.000 -0.069 0.000 0.862 100 Q CA -0.263 55.383 55.803 -0.261 0.000 0.786 100 Q CB 0.339 28.756 28.738 -0.534 0.000 1.295 100 Q HN 0.094 nan 8.270 nan 0.000 0.580 101 Y N -0.185 120.096 120.300 -0.031 0.000 2.376 101 Y HA 0.411 4.960 4.550 -0.002 0.000 0.325 101 Y C -0.227 175.661 175.900 -0.020 0.000 1.199 101 Y CA -1.961 56.127 58.100 -0.019 0.000 1.206 101 Y CB 1.305 39.761 38.460 -0.006 0.000 1.229 101 Y HN 0.275 nan 8.280 nan 0.000 0.480 102 c N 1.474 120.159 118.600 0.141 0.000 2.482 102 c HA 0.810 5.379 4.570 -0.002 0.000 0.317 102 c C -0.819 173.256 174.090 -0.026 0.000 1.197 102 c CA -0.336 56.019 56.329 0.043 0.000 1.432 102 c CB 0.295 42.816 42.510 0.017 0.000 2.062 102 c HN 0.802 nan 8.230 nan 0.000 0.471 103 S N 4.388 120.042 115.700 -0.078 0.000 2.605 103 S HA 0.413 4.882 4.470 -0.002 0.000 0.308 103 S C -1.068 173.249 174.600 -0.471 0.000 1.113 103 S CA -0.435 57.631 58.200 -0.223 0.000 1.049 103 S CB 1.007 64.109 63.200 -0.163 0.000 1.001 103 S HN 0.807 nan 8.310 nan 0.000 0.480 104 D N 2.058 122.220 120.400 -0.397 0.000 2.345 104 D HA 0.239 4.878 4.640 -0.002 0.000 0.247 104 D C -0.426 175.549 176.300 -0.542 0.000 1.108 104 D CA 0.303 54.091 54.000 -0.353 0.000 0.894 104 D CB 0.631 41.334 40.800 -0.162 0.000 1.203 104 D HN 0.600 nan 8.370 nan 0.000 0.430 105 H N -0.323 118.745 119.070 -0.003 0.000 3.036 105 H HA 0.157 4.712 4.556 -0.002 0.000 0.295 105 H C -0.203 175.122 175.328 -0.004 0.000 1.124 105 H CA -0.524 55.522 56.048 -0.004 0.000 1.507 105 H CB 1.238 30.999 29.762 -0.001 0.000 1.591 105 H HN 0.115 nan 8.280 nan 0.000 0.510 106 T N 1.571 116.172 114.554 0.078 0.000 2.902 106 T HA 0.289 4.638 4.350 -0.002 0.000 0.301 106 T C 1.439 176.167 174.700 0.046 0.000 1.012 106 T CA 1.570 63.695 62.100 0.042 0.000 1.151 106 T CB 0.025 68.905 68.868 0.020 0.000 0.946 106 T HN 0.966 nan 8.240 nan 0.000 0.542 107 G N 3.293 112.112 108.800 0.031 0.000 2.317 107 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.227 107 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.227 107 G C 0.516 175.432 174.900 0.027 0.000 1.042 107 G CA 0.625 45.739 45.100 0.023 0.000 0.623 107 G HN 1.126 nan 8.290 nan 0.000 0.509 108 T N -0.127 114.456 114.554 0.048 0.000 2.841 108 T HA 0.596 4.945 4.350 -0.002 0.000 0.276 108 T C 0.073 174.817 174.700 0.074 0.000 1.003 108 T CA 0.348 62.476 62.100 0.047 0.000 0.995 108 T CB 1.535 70.418 68.868 0.026 0.000 1.260 108 T HN 0.411 nan 8.240 nan 0.000 0.581 109 K N 0.686 121.128 120.400 0.070 0.000 2.168 109 K HA 0.336 4.655 4.320 -0.002 0.000 0.258 109 K C 0.316 177.013 176.600 0.163 0.000 1.010 109 K CA -0.642 55.694 56.287 0.081 0.000 0.929 109 K CB 0.510 33.043 32.500 0.055 0.000 0.998 109 K HN 0.638 nan 8.250 nan 0.000 0.479 110 R N 0.436 121.000 120.500 0.107 0.000 2.707 110 R HA 0.200 4.539 4.340 -0.002 0.000 0.270 110 R C -0.589 175.803 176.300 0.154 0.000 1.083 110 R CA -0.362 55.790 56.100 0.086 0.000 1.182 110 R CB 0.642 30.933 30.300 -0.014 0.000 1.084 110 R HN 0.557 nan 8.270 nan 0.000 0.528 111 S N -0.352 115.446 115.700 0.163 0.000 2.634 111 S HA 0.696 5.165 4.470 -0.002 0.000 0.296 111 S C -0.641 174.017 174.600 0.096 0.000 1.104 111 S CA -0.992 57.307 58.200 0.166 0.000 0.920 111 S CB 1.159 64.523 63.200 0.273 0.000 1.111 111 S HN 0.678 nan 8.310 nan 0.000 0.493 112 c N 0.940 119.589 118.600 0.082 0.000 2.493 112 c HA 0.828 5.397 4.570 -0.002 0.000 0.326 112 c C 0.435 174.575 174.090 0.085 0.000 1.200 112 c CA -0.709 55.662 56.329 0.070 0.000 1.739 112 c CB 1.133 43.668 42.510 0.041 0.000 2.300 112 c HN 0.969 nan 8.230 nan 0.000 0.500 113 R N 0.260 120.827 120.500 0.112 0.000 2.905 113 R HA 0.819 5.158 4.340 -0.002 0.000 0.260 113 R C -1.400 174.950 176.300 0.083 0.000 1.086 113 R CA -0.420 55.759 56.100 0.131 0.000 0.978 113 R CB 1.528 31.946 30.300 0.197 0.000 1.215 113 R HN 0.736 nan 8.270 nan 0.000 0.480 114 c N -0.329 118.311 118.600 0.067 0.000 2.848 114 c HA 0.437 5.006 4.570 -0.002 0.000 0.317 114 c C -0.119 173.956 174.090 -0.025 0.000 1.260 114 c CA -0.833 55.447 56.329 -0.082 0.000 1.656 114 c CB 1.476 43.990 42.510 0.007 0.000 2.174 114 c HN 0.694 nan 8.230 nan 0.000 0.479 115 H N 1.215 120.101 119.070 -0.306 0.000 2.607 115 H HA 0.151 4.706 4.556 -0.001 0.000 0.367 115 H C 0.176 175.609 175.328 0.175 0.000 1.181 115 H CA 0.491 56.511 56.048 -0.047 0.000 1.402 115 H CB 0.718 30.382 29.762 -0.163 0.000 1.474 115 H HN 0.779 nan 8.280 nan 0.000 0.596 116 E N 0.611 120.857 120.200 0.077 0.000 2.442 116 E HA 0.067 4.416 4.350 -0.002 0.000 0.262 116 E C 0.505 177.311 176.600 0.343 0.000 1.004 116 E CA 1.044 57.542 56.400 0.164 0.000 0.928 116 E CB 0.040 29.765 29.700 0.041 0.000 0.937 116 E HN 0.908 nan 8.360 nan 0.000 0.446 117 G N 3.056 111.950 108.800 0.157 0.000 2.176 117 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.232 117 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.232 117 G C -0.661 174.104 174.900 -0.225 0.000 0.986 117 G CA 0.234 45.318 45.100 -0.027 0.000 0.643 117 G HN 0.519 nan 8.290 nan 0.000 0.522 118 Y N 0.471 120.797 120.300 0.043 0.000 2.553 118 Y HA 0.646 5.195 4.550 -0.002 0.000 0.347 118 Y C 0.362 176.269 175.900 0.012 0.000 1.019 118 Y CA -0.340 57.768 58.100 0.013 0.000 1.032 118 Y CB 2.332 40.789 38.460 -0.006 0.000 1.284 118 Y HN 0.486 nan 8.280 nan 0.000 0.466 119 S N 1.352 117.154 115.700 0.170 0.000 2.568 119 S HA 0.685 5.154 4.470 -0.002 0.000 0.293 119 S C -1.461 173.189 174.600 0.084 0.000 1.089 119 S CA -0.882 57.377 58.200 0.099 0.000 0.945 119 S CB 1.918 65.153 63.200 0.058 0.000 1.077 119 S HN 0.613 nan 8.310 nan 0.000 0.485 120 L N 2.297 123.555 121.223 0.059 0.000 2.380 120 L HA 0.454 4.793 4.340 -0.002 0.000 0.273 120 L C -0.400 176.491 176.870 0.034 0.000 1.138 120 L CA -0.439 54.426 54.840 0.042 0.000 0.832 120 L CB 0.213 42.295 42.059 0.038 0.000 1.124 120 L HN 0.755 nan 8.230 nan 0.000 0.454 121 L N 4.062 125.302 121.223 0.028 0.000 2.479 121 L HA 0.332 4.671 4.340 -0.002 0.000 0.248 121 L C 1.567 178.447 176.870 0.017 0.000 1.205 121 L CA 1.139 55.992 54.840 0.022 0.000 0.817 121 L CB 0.453 42.523 42.059 0.018 0.000 1.162 121 L HN 0.864 nan 8.230 nan 0.000 0.486 122 A N 0.883 123.711 122.820 0.014 0.000 1.873 122 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 122 A C 1.532 179.123 177.584 0.011 0.000 1.193 122 A CA 1.848 53.892 52.037 0.011 0.000 0.629 122 A CB -1.089 17.916 19.000 0.009 0.000 0.826 122 A HN 0.916 nan 8.150 nan 0.000 0.447 123 D N -1.410 118.996 120.400 0.010 0.000 2.357 123 D HA 0.092 4.731 4.640 -0.002 0.000 0.216 123 D C 1.313 177.619 176.300 0.011 0.000 0.973 123 D CA 1.449 55.454 54.000 0.008 0.000 0.912 123 D CB -1.056 39.747 40.800 0.006 0.000 0.900 123 D HN 1.132 nan 8.370 nan 0.000 0.501 124 G N -0.657 108.152 108.800 0.014 0.000 2.184 124 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.264 124 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.264 124 G C 0.988 175.900 174.900 0.019 0.000 0.975 124 G CA 1.471 46.583 45.100 0.019 0.000 0.642 124 G HN 1.055 nan 8.290 nan 0.000 0.536 125 V N -4.064 115.856 119.914 0.011 0.000 3.350 125 V HA 0.563 4.682 4.120 -0.002 0.000 0.246 125 V C 1.151 177.240 176.094 -0.009 0.000 1.363 125 V CA 1.154 63.456 62.300 0.004 0.000 1.162 125 V CB 0.439 32.263 31.823 0.001 0.000 0.947 125 V HN 0.362 nan 8.190 nan 0.000 0.454 126 S N 0.345 116.041 115.700 -0.007 0.000 2.610 126 S HA 0.605 5.074 4.470 -0.002 0.000 0.273 126 S C -0.264 174.331 174.600 -0.008 0.000 1.274 126 S CA -0.140 58.051 58.200 -0.014 0.000 1.023 126 S CB 1.330 64.528 63.200 -0.003 0.000 0.962 126 S HN 0.646 nan 8.310 nan 0.000 0.523 127 c N 1.465 120.054 118.600 -0.019 0.000 2.507 127 c HA 0.816 5.385 4.570 -0.002 0.000 0.319 127 c C 0.560 174.726 174.090 0.127 0.000 1.208 127 c CA -0.663 55.679 56.329 0.022 0.000 1.619 127 c CB 1.325 43.773 42.510 -0.103 0.000 2.230 127 c HN 0.828 nan 8.230 nan 0.000 0.492 128 T N 4.019 118.682 114.554 0.183 0.000 2.876 128 T HA 0.594 4.943 4.350 -0.002 0.000 0.289 128 T C -2.817 171.970 174.700 0.144 0.000 1.014 128 T CA -1.388 60.811 62.100 0.164 0.000 0.986 128 T CB 1.512 70.419 68.868 0.064 0.000 1.021 128 T HN 0.536 nan 8.240 nan 0.000 0.458 129 P HA 0.199 nan 4.420 nan 0.000 0.271 129 P C 0.366 177.563 177.300 -0.172 0.000 1.216 129 P CA -0.150 62.754 63.100 -0.328 0.000 0.776 129 P CB 0.754 32.212 31.700 -0.404 0.000 0.881 130 T N -1.595 112.851 114.554 -0.179 0.000 3.085 130 T HA 0.322 4.671 4.350 -0.002 0.000 0.264 130 T C 0.616 175.253 174.700 -0.105 0.000 1.019 130 T CA -0.204 61.838 62.100 -0.097 0.000 0.910 130 T CB -0.489 68.350 68.868 -0.049 0.000 1.059 130 T HN 0.364 nan 8.240 nan 0.000 0.542 131 V N -2.457 117.365 119.914 -0.153 0.000 3.130 131 V HA 0.584 4.703 4.120 -0.002 0.000 0.310 131 V C 1.135 177.123 176.094 -0.176 0.000 1.158 131 V CA -1.074 61.150 62.300 -0.126 0.000 1.029 131 V CB 2.093 33.862 31.823 -0.091 0.000 1.057 131 V HN 0.112 nan 8.190 nan 0.000 0.436 132 E N 0.338 120.426 120.200 -0.187 0.000 2.072 132 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 132 E C -0.250 176.018 176.600 -0.552 0.000 0.985 132 E CA 1.413 57.590 56.400 -0.371 0.000 0.801 132 E CB 0.065 29.521 29.700 -0.407 0.000 0.750 132 E HN 0.760 nan 8.360 nan 0.000 0.452 133 Y N 1.435 121.691 120.300 -0.073 0.000 2.747 133 Y HA 0.314 4.864 4.550 -0.000 0.000 0.362 133 Y C -2.132 173.713 175.900 -0.092 0.000 1.026 133 Y CA -2.668 55.392 58.100 -0.067 0.000 1.135 133 Y CB 0.841 39.278 38.460 -0.039 0.000 1.175 133 Y HN 0.082 nan 8.280 nan 0.000 0.643 134 P HA 0.106 nan 4.420 nan 0.000 0.272 134 P C 0.172 177.472 177.300 -0.001 0.000 1.223 134 P CA -0.286 62.709 63.100 -0.174 0.000 0.784 134 P CB 1.093 32.422 31.700 -0.617 0.000 0.923 135 C N -0.633 118.693 119.300 0.044 0.000 2.703 135 C HA 0.554 5.013 4.460 -0.002 0.000 0.411 135 C C 1.602 176.633 174.990 0.069 0.000 1.290 135 C CA 0.477 59.521 59.018 0.043 0.000 2.054 135 C CB -1.020 26.703 27.740 -0.029 0.000 2.732 135 C HN 1.008 nan 8.230 nan 0.000 0.650 136 G N 1.596 110.412 108.800 0.026 0.000 2.153 136 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.252 136 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.252 136 G C -0.192 174.738 174.900 0.050 0.000 0.994 136 G CA 0.541 45.652 45.100 0.018 0.000 0.698 136 G HN 0.889 nan 8.290 nan 0.000 0.521 137 K N -0.237 120.206 120.400 0.073 0.000 2.316 137 K HA 0.635 4.954 4.320 -0.002 0.000 0.251 137 K C -0.022 176.615 176.600 0.062 0.000 0.934 137 K CA -0.899 55.432 56.287 0.072 0.000 0.802 137 K CB 1.908 34.461 32.500 0.088 0.000 1.171 137 K HN 0.172 nan 8.250 nan 0.000 0.426 138 I N 4.995 125.594 120.570 0.049 0.000 2.361 138 I HA 0.139 4.308 4.170 -0.002 0.000 0.282 138 I C -1.209 174.941 176.117 0.055 0.000 1.075 138 I CA -1.888 59.439 61.300 0.045 0.000 1.205 138 I CB 1.176 39.192 38.000 0.027 0.000 1.406 138 I HN 0.271 nan 8.210 nan 0.000 0.481 139 P HA -0.220 nan 4.420 nan 0.000 0.216 139 P C 1.595 178.936 177.300 0.068 0.000 1.150 139 P CA 1.641 64.802 63.100 0.101 0.000 0.843 139 P CB 0.005 31.839 31.700 0.222 0.000 0.787 140 I N -4.791 115.812 120.570 0.055 0.000 2.850 140 I HA -0.117 4.052 4.170 -0.002 0.000 0.266 140 I C 2.100 178.233 176.117 0.026 0.000 1.257 140 I CA 1.206 62.528 61.300 0.037 0.000 1.465 140 I CB -0.849 37.166 38.000 0.025 0.000 1.091 140 I HN -0.159 nan 8.210 nan 0.000 0.467 141 L N 0.774 122.012 121.223 0.025 0.000 2.327 141 L HA 0.182 4.521 4.340 -0.002 0.000 0.192 141 L C 1.612 178.492 176.870 0.016 0.000 1.158 141 L CA 0.224 55.074 54.840 0.018 0.000 0.813 141 L CB -0.648 41.421 42.059 0.016 0.000 1.021 141 L HN 0.340 nan 8.230 nan 0.000 0.481 142 E N 0.000 120.211 120.200 0.018 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 0.013 0.000 0.976 142 E CB 0.000 29.709 29.700 0.015 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440