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 2aer_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 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.085 52.037 0.079 0.000 0.836 1 A CB 0.000 19.042 19.000 0.070 0.000 0.831 2 N N 0.382 119.120 118.700 0.064 0.000 2.346 2 N HA 0.753 5.492 4.740 -0.002 0.000 0.289 2 N C -0.750 174.803 175.510 0.071 0.000 1.027 2 N CA 0.334 53.422 53.050 0.064 0.000 0.864 2 N CB 2.027 40.553 38.487 0.065 0.000 1.370 2 N HN 1.326 nan 8.380 nan 0.000 0.481 3 A N 2.143 125.006 122.820 0.072 0.000 2.876 3 A HA 0.278 4.597 4.320 -0.002 0.000 0.309 3 A C 0.646 178.282 177.584 0.086 0.000 1.168 3 A CA -0.796 51.287 52.037 0.077 0.000 0.762 3 A CB -0.391 18.628 19.000 0.032 0.000 1.262 3 A HN 0.651 nan 8.150 nan 0.000 0.435 4 F N 2.646 122.602 119.950 0.009 0.000 2.130 4 F HA -0.344 4.182 4.527 -0.002 0.000 0.263 4 F C 0.272 176.074 175.800 0.003 0.000 1.091 4 F CA 2.366 60.370 58.000 0.005 0.000 1.478 4 F CB -0.885 38.118 39.000 0.005 0.000 0.869 4 F HN 0.370 nan 8.300 nan 0.000 0.481 9 R N 1.975 122.471 120.500 -0.007 0.000 2.522 9 R HA 0.357 4.697 4.340 -0.002 0.000 0.284 9 R C -2.011 174.278 176.300 -0.018 0.000 1.032 9 R CA -1.322 54.769 56.100 -0.016 0.000 1.049 9 R CB -0.284 30.005 30.300 -0.020 0.000 0.956 9 R HN -0.038 nan 8.270 nan 0.000 0.422 10 P HA 0.009 nan 4.420 nan 0.000 0.269 10 P C -0.049 177.222 177.300 -0.048 0.000 1.209 10 P CA -0.125 62.954 63.100 -0.035 0.000 0.776 10 P CB 0.581 32.258 31.700 -0.037 0.000 0.876 11 G N 1.426 110.190 108.800 -0.060 0.000 2.187 11 G HA2 0.284 4.243 3.960 -0.002 0.000 0.239 11 G HA3 0.284 4.243 3.960 -0.002 0.000 0.239 11 G C -0.207 174.630 174.900 -0.104 0.000 1.200 11 G CA 0.077 45.127 45.100 -0.084 0.000 0.888 11 G HN 0.532 nan 8.290 nan 0.000 0.482 12 S N 2.123 117.758 115.700 -0.108 0.000 2.614 12 S HA 0.436 4.905 4.470 -0.002 0.000 0.275 12 S C -0.246 174.271 174.600 -0.138 0.000 1.161 12 S CA -0.875 57.255 58.200 -0.118 0.000 0.969 12 S CB 1.257 64.413 63.200 -0.074 0.000 1.059 12 S HN 0.789 nan 8.310 nan 0.000 0.482 22 c N 0.109 118.983 118.600 0.457 0.000 2.345 22 c HA 0.946 5.515 4.570 -0.002 0.000 0.370 22 c C 0.982 175.405 174.090 0.554 0.000 1.209 22 c CA -0.366 56.200 56.329 0.396 0.000 2.133 22 c CB 1.178 43.858 42.510 0.282 0.000 2.293 22 c HN 0.883 nan 8.230 nan 0.000 0.544 23 S N 0.798 116.711 115.700 0.355 0.000 2.713 23 S HA 0.606 5.075 4.470 -0.002 0.000 0.283 23 S C -0.353 174.235 174.600 -0.019 0.000 1.161 23 S CA -0.409 57.965 58.200 0.291 0.000 0.999 23 S CB 0.551 63.843 63.200 0.153 0.000 1.039 23 S HN 0.994 nan 8.310 nan 0.000 0.548 31 F N 2.078 121.896 119.950 -0.220 0.000 2.367 31 F HA 0.088 4.614 4.527 -0.001 0.000 0.298 31 F C 1.747 177.477 175.800 -0.117 0.000 1.094 31 F CA 1.462 59.359 58.000 -0.171 0.000 1.409 31 F CB -0.105 38.782 39.000 -0.188 0.000 1.064 31 F HN -0.040 nan 8.300 nan 0.000 0.528 32 K N -1.017 119.407 120.400 0.040 0.000 8.623 32 K HA -0.346 3.973 4.320 -0.002 0.000 0.494 32 K C 0.341 176.957 176.600 0.028 0.000 0.366 32 K CA 2.023 58.316 56.287 0.011 0.000 1.954 32 K CB -1.538 30.959 32.500 -0.005 0.000 0.699 32 K HN 0.329 nan 8.250 nan 0.000 0.968 33 D N 0.720 121.151 120.400 0.051 0.000 2.351 33 D HA 0.448 5.087 4.640 -0.002 0.000 0.251 33 D C 0.109 176.432 176.300 0.038 0.000 1.137 33 D CA 0.566 54.591 54.000 0.042 0.000 0.879 33 D CB 1.106 41.932 40.800 0.044 0.000 1.181 33 D HN 0.391 nan 8.370 nan 0.000 0.448 37 T N 1.663 116.073 114.554 -0.241 0.000 2.737 37 T HA -0.073 4.276 4.350 -0.002 0.000 0.265 37 T C 1.448 176.162 174.700 0.023 0.000 1.038 37 T CA 1.339 63.274 62.100 -0.275 0.000 1.144 37 T CB -0.045 68.665 68.868 -0.264 0.000 0.866 37 T HN 0.151 nan 8.240 nan 0.000 0.434 38 K N 0.778 121.275 120.400 0.162 0.000 2.148 38 K HA 0.142 4.461 4.320 -0.002 0.000 0.204 38 K C 2.182 178.901 176.600 0.198 0.000 1.050 38 K CA 0.598 57.067 56.287 0.303 0.000 0.942 38 K CB -0.270 32.373 32.500 0.237 0.000 0.724 38 K HN 0.215 nan 8.250 nan 0.000 0.446 39 L N 0.126 121.393 121.223 0.074 0.000 2.093 39 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 39 L C 2.160 179.053 176.870 0.038 0.000 1.085 39 L CA 1.001 55.860 54.840 0.033 0.000 0.755 39 L CB -0.123 41.925 42.059 -0.018 0.000 0.904 39 L HN 0.154 nan 8.230 nan 0.000 0.435 40 F N -0.947 118.905 119.950 -0.163 0.000 2.098 40 F HA -0.252 4.275 4.527 -0.001 0.000 0.294 40 F C 2.267 178.141 175.800 0.123 0.000 1.107 40 F CA 1.445 59.361 58.000 -0.141 0.000 1.234 40 F CB -0.639 38.059 39.000 -0.503 0.000 1.002 40 F HN 0.131 nan 8.300 nan 0.000 0.472 41 W N 2.790 124.085 121.300 -0.009 0.000 2.363 41 W HA -0.217 4.442 4.660 -0.002 0.000 0.296 41 W C 2.265 178.804 176.519 0.034 0.000 1.212 41 W CA 2.321 59.714 57.345 0.081 0.000 1.260 41 W CB -0.304 29.390 29.460 0.389 0.000 1.131 41 W HN 0.278 nan 8.180 nan 0.000 0.530 42 I N -1.060 119.583 120.570 0.120 0.000 2.151 42 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 42 I C 2.098 178.146 176.117 -0.116 0.000 1.080 42 I CA 2.073 63.378 61.300 0.008 0.000 1.339 42 I CB -1.267 36.759 38.000 0.042 0.000 1.039 42 I HN -0.262 nan 8.210 nan 0.000 0.409 43 S N -0.285 115.332 115.700 -0.139 0.000 2.406 43 S HA -0.061 4.408 4.470 -0.002 0.000 0.224 43 S C 1.879 176.334 174.600 -0.242 0.000 1.030 43 S CA 0.577 58.683 58.200 -0.157 0.000 0.958 43 S CB -0.504 62.630 63.200 -0.109 0.000 0.811 43 S HN 0.568 nan 8.310 nan 0.000 0.489 44 Y N 3.198 123.181 120.300 -0.528 0.000 2.181 44 Y HA -0.171 4.378 4.550 -0.002 0.000 0.288 44 Y C 2.574 178.085 175.900 -0.649 0.000 1.146 44 Y CA 1.503 59.221 58.100 -0.636 0.000 1.164 44 Y CB -0.394 37.468 38.460 -0.998 0.000 0.982 44 Y HN 0.357 nan 8.280 nan 0.000 0.515 45 S N -1.634 113.554 115.700 -0.854 0.000 2.478 45 S HA -0.082 4.387 4.470 -0.002 0.000 0.222 45 S C 1.668 175.989 174.600 -0.465 0.000 1.008 45 S CA 0.788 58.453 58.200 -0.892 0.000 0.928 45 S CB -0.415 62.058 63.200 -1.212 0.000 0.781 45 S HN 0.550 nan 8.310 nan 0.000 0.518 46 D N 1.846 122.037 120.400 -0.348 0.000 2.149 46 D HA 0.167 4.806 4.640 -0.002 0.000 0.198 46 D C 1.011 177.207 176.300 -0.173 0.000 0.990 46 D CA 1.605 55.483 54.000 -0.203 0.000 0.839 46 D CB -0.470 40.239 40.800 -0.151 0.000 0.948 46 D HN 0.741 nan 8.370 nan 0.000 0.460 47 G N -0.135 108.536 108.800 -0.215 0.000 2.712 47 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.686 47 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.686 47 G C -0.928 173.907 174.900 -0.108 0.000 1.321 47 G CA -0.246 44.753 45.100 -0.168 0.000 0.813 47 G HN 0.273 nan 8.290 nan 0.000 0.599 48 D N 0.630 120.975 120.400 -0.092 0.000 2.411 48 D HA 0.502 5.141 4.640 -0.002 0.000 0.225 48 D C 1.597 177.873 176.300 -0.040 0.000 1.156 48 D CA -0.432 53.533 54.000 -0.058 0.000 0.874 48 D CB 1.117 41.880 40.800 -0.062 0.000 1.034 48 D HN 0.351 nan 8.370 nan 0.000 0.502 49 Q N 1.500 121.300 119.800 0.000 0.000 2.437 49 Q HA -0.014 4.325 4.340 -0.002 0.000 0.210 49 Q C 1.568 177.521 176.000 -0.079 0.000 0.972 49 Q CA 0.699 56.522 55.803 0.034 0.000 0.903 49 Q CB -0.050 28.802 28.738 0.189 0.000 0.967 49 Q HN 0.550 nan 8.270 nan 0.000 0.486 50 c N -0.716 117.831 118.600 -0.088 0.000 2.594 50 c HA 0.254 4.823 4.570 -0.002 0.000 0.265 50 c C 2.439 176.447 174.090 -0.137 0.000 1.351 50 c CA 0.017 56.249 56.329 -0.163 0.000 1.744 50 c CB -1.055 41.410 42.510 -0.076 0.000 1.890 50 c HN 0.589 nan 8.230 nan 0.000 0.551 51 A N 1.671 124.432 122.820 -0.099 0.000 1.986 51 A HA -0.188 4.132 4.320 -0.002 0.000 0.220 51 A C 2.156 179.689 177.584 -0.086 0.000 1.171 51 A CA 2.331 54.320 52.037 -0.080 0.000 0.640 51 A CB -0.602 18.359 19.000 -0.066 0.000 0.811 51 A HN 0.696 nan 8.150 nan 0.000 0.451 52 S N -1.234 114.401 115.700 -0.108 0.000 2.593 52 S HA 0.252 4.721 4.470 -0.002 0.000 0.217 52 S C 0.513 175.041 174.600 -0.120 0.000 0.966 52 S CA 0.526 58.665 58.200 -0.101 0.000 0.914 52 S CB -0.503 62.638 63.200 -0.097 0.000 0.776 52 S HN 0.841 nan 8.310 nan 0.000 0.523 53 S N 2.764 118.377 115.700 -0.144 0.000 3.527 53 S HA -0.058 4.411 4.470 -0.002 0.000 0.409 53 S C -1.063 173.436 174.600 -0.167 0.000 0.900 53 S CA 0.590 58.704 58.200 -0.142 0.000 1.320 53 S CB -1.265 61.878 63.200 -0.094 0.000 0.915 53 S HN 0.650 nan 8.310 nan 0.000 0.575 54 P HA 0.065 nan 4.420 nan 0.000 0.222 54 P C 0.134 177.348 177.300 -0.144 0.000 1.153 54 P CA 0.421 63.364 63.100 -0.263 0.000 0.798 54 P CB -0.170 31.161 31.700 -0.615 0.000 0.796 55 c N 2.532 121.052 118.600 -0.133 0.000 2.540 55 c HA 0.277 4.846 4.570 -0.002 0.000 0.377 55 c C 0.969 175.008 174.090 -0.084 0.000 1.274 55 c CA -0.571 55.722 56.329 -0.060 0.000 1.718 55 c CB -1.500 41.000 42.510 -0.016 0.000 2.391 55 c HN 0.318 nan 8.230 nan 0.000 0.565 56 Q N 1.747 121.490 119.800 -0.096 0.000 2.237 56 Q HA 0.261 4.600 4.340 -0.002 0.000 0.219 56 Q C 0.401 176.235 176.000 -0.277 0.000 0.999 56 Q CA -0.583 55.130 55.803 -0.149 0.000 0.959 56 Q CB 0.392 29.060 28.738 -0.116 0.000 1.173 56 Q HN 0.700 nan 8.270 nan 0.000 0.527 57 N N -0.221 118.246 118.700 -0.388 0.000 2.727 57 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 57 N C 0.260 175.458 175.510 -0.519 0.000 1.048 57 N CA 1.175 53.805 53.050 -0.700 0.000 0.714 57 N CB -1.348 36.149 38.487 -1.650 0.000 0.959 57 N HN 1.040 nan 8.380 nan 0.000 0.544 58 G N -2.132 106.512 108.800 -0.259 0.000 2.147 58 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.244 58 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.244 58 G C 0.612 175.462 174.900 -0.083 0.000 1.005 58 G CA 0.704 45.720 45.100 -0.139 0.000 0.713 58 G HN 0.865 nan 8.290 nan 0.000 0.515 59 G N -0.765 107.981 108.800 -0.090 0.000 2.616 59 G HA2 0.568 4.527 3.960 -0.002 0.000 0.268 59 G HA3 0.568 4.527 3.960 -0.002 0.000 0.268 59 G C -0.004 174.914 174.900 0.031 0.000 1.213 59 G CA 0.541 45.638 45.100 -0.005 0.000 0.926 59 G HN 0.860 nan 8.290 nan 0.000 0.523 60 S N -1.349 114.420 115.700 0.116 0.000 2.561 60 S HA 0.357 4.826 4.470 -0.002 0.000 0.303 60 S C -0.575 174.160 174.600 0.224 0.000 1.110 60 S CA -0.480 57.792 58.200 0.120 0.000 1.034 60 S CB 1.365 64.606 63.200 0.069 0.000 1.010 60 S HN 0.749 nan 8.310 nan 0.000 0.482 61 c N 3.823 122.498 118.600 0.126 0.000 2.388 61 c HA 0.732 5.301 4.570 -0.002 0.000 0.362 61 c C -0.176 174.020 174.090 0.176 0.000 1.266 61 c CA -0.402 56.013 56.329 0.144 0.000 2.028 61 c CB -0.153 42.353 42.510 -0.006 0.000 2.440 61 c HN 0.848 nan 8.230 nan 0.000 0.547 62 K N 4.095 124.654 120.400 0.264 0.000 2.502 62 K HA 0.394 4.713 4.320 -0.002 0.000 0.254 62 K C -0.705 176.008 176.600 0.187 0.000 0.947 62 K CA -0.188 56.236 56.287 0.227 0.000 0.834 62 K CB 0.887 33.614 32.500 0.379 0.000 1.112 62 K HN 0.807 nan 8.250 nan 0.000 0.427 63 D N 2.411 122.883 120.400 0.120 0.000 2.399 63 D HA 0.132 4.772 4.640 -0.002 0.000 0.241 63 D C -0.415 175.932 176.300 0.078 0.000 1.133 63 D CA 0.549 54.610 54.000 0.101 0.000 0.890 63 D CB 0.720 41.548 40.800 0.047 0.000 1.201 63 D HN 0.360 nan 8.370 nan 0.000 0.432 64 Q N 1.265 121.103 119.800 0.063 0.000 2.882 64 Q HA 0.384 4.723 4.340 -0.002 0.000 0.315 64 Q C -0.660 175.343 176.000 0.005 0.000 1.004 64 Q CA -0.915 54.903 55.803 0.026 0.000 0.777 64 Q CB 0.721 29.464 28.738 0.008 0.000 1.506 64 Q HN 0.469 nan 8.270 nan 0.000 0.489 65 L N 2.823 124.039 121.223 -0.011 0.000 2.369 65 L HA 0.048 4.387 4.340 -0.002 0.000 0.279 65 L C 0.321 177.178 176.870 -0.022 0.000 1.108 65 L CA 0.314 55.141 54.840 -0.023 0.000 0.852 65 L CB 0.178 42.223 42.059 -0.023 0.000 1.169 65 L HN 0.592 nan 8.230 nan 0.000 0.452 66 Q N 0.632 120.420 119.800 -0.020 0.000 2.468 66 Q HA -0.220 4.119 4.340 -0.002 0.000 0.256 66 Q C 0.009 176.002 176.000 -0.011 0.000 0.984 66 Q CA 1.224 57.019 55.803 -0.014 0.000 1.110 66 Q CB -1.590 27.135 28.738 -0.022 0.000 1.527 66 Q HN 0.937 nan 8.270 nan 0.000 0.535 67 S N -1.877 113.823 115.700 0.000 0.000 2.724 67 S HA 0.850 5.319 4.470 -0.002 0.000 0.278 67 S C -1.020 173.608 174.600 0.047 0.000 1.190 67 S CA -0.467 57.702 58.200 -0.052 0.000 0.860 67 S CB 1.940 65.049 63.200 -0.152 0.000 1.206 67 S HN 0.511 nan 8.310 nan 0.000 0.507 68 Y N -1.064 119.223 120.300 -0.021 0.000 2.656 68 Y HA 0.830 5.379 4.550 -0.002 0.000 0.334 68 Y C -1.392 174.491 175.900 -0.028 0.000 1.179 68 Y CA -1.665 56.429 58.100 -0.011 0.000 1.050 68 Y CB 0.733 39.189 38.460 -0.006 0.000 1.308 68 Y HN 0.947 nan 8.280 nan 0.000 0.456 69 I N -0.370 120.284 120.570 0.141 0.000 2.498 69 I HA 0.732 4.901 4.170 -0.002 0.000 0.290 69 I C -1.155 175.001 176.117 0.065 0.000 1.032 69 I CA -0.952 60.335 61.300 -0.022 0.000 1.073 69 I CB 1.845 39.739 38.000 -0.178 0.000 1.251 69 I HN 0.675 nan 8.210 nan 0.000 0.426 70 c N 5.324 123.929 118.600 0.008 0.000 2.330 70 c HA 0.554 5.124 4.570 -0.002 0.000 0.344 70 c C -0.196 173.810 174.090 -0.140 0.000 1.273 70 c CA -0.191 56.168 56.329 0.050 0.000 1.879 70 c CB 0.009 42.582 42.510 0.105 0.000 2.376 70 c HN 0.571 nan 8.230 nan 0.000 0.534 71 F N 2.389 122.364 119.950 0.043 0.000 2.361 71 F HA 0.373 4.899 4.527 -0.002 0.000 0.364 71 F C 0.704 176.522 175.800 0.030 0.000 1.120 71 F CA -0.301 57.718 58.000 0.033 0.000 1.102 71 F CB 0.542 39.556 39.000 0.024 0.000 1.183 71 F HN 0.533 nan 8.300 nan 0.000 0.476 72 c N 4.077 122.770 118.600 0.155 0.000 2.351 72 c HA 0.548 5.117 4.570 -0.002 0.000 0.359 72 c C 0.661 174.846 174.090 0.159 0.000 1.193 72 c CA -1.274 55.136 56.329 0.137 0.000 2.270 72 c CB 0.762 43.353 42.510 0.136 0.000 2.369 72 c HN 0.652 nan 8.230 nan 0.000 0.553 73 L N 2.364 123.696 121.223 0.181 0.000 2.473 73 L HA 0.158 4.497 4.340 -0.002 0.000 0.268 73 L C -1.181 175.807 176.870 0.197 0.000 1.215 73 L CA -0.889 54.068 54.840 0.194 0.000 0.823 73 L CB 0.319 42.526 42.059 0.247 0.000 1.099 73 L HN 0.494 nan 8.230 nan 0.000 0.483 74 P HA -0.193 nan 4.420 nan 0.000 0.217 74 P C 0.769 178.044 177.300 -0.041 0.000 1.148 74 P CA 1.279 64.404 63.100 0.041 0.000 0.828 74 P CB 0.175 31.888 31.700 0.021 0.000 0.783 75 A N -2.709 120.026 122.820 -0.141 0.000 2.238 75 A HA 0.170 4.489 4.320 -0.002 0.000 0.208 75 A C 0.316 177.350 177.584 -0.916 0.000 1.177 75 A CA 0.416 52.129 52.037 -0.539 0.000 0.804 75 A CB -0.802 17.761 19.000 -0.730 0.000 0.823 75 A HN 0.091 nan 8.150 nan 0.000 0.482 76 F N -0.877 119.051 119.950 -0.038 0.000 2.603 76 F HA 0.580 5.106 4.527 -0.001 0.000 0.317 76 F C 0.237 176.027 175.800 -0.016 0.000 1.066 76 F CA -0.891 57.081 58.000 -0.046 0.000 0.941 76 F CB 1.576 40.520 39.000 -0.093 0.000 1.291 76 F HN 0.323 nan 8.300 nan 0.000 0.472 77 E N -0.029 120.283 120.200 0.187 0.000 2.442 77 E HA 0.789 5.138 4.350 -0.002 0.000 0.271 77 E C -0.658 176.001 176.600 0.098 0.000 1.002 77 E CA -1.369 55.093 56.400 0.104 0.000 0.864 77 E CB 2.113 31.846 29.700 0.054 0.000 1.573 77 E HN 1.102 nan 8.360 nan 0.000 0.456 78 G N 0.099 108.932 108.800 0.056 0.000 2.619 78 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.686 78 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.686 78 G C 0.098 175.017 174.900 0.031 0.000 1.256 78 G CA -0.047 45.081 45.100 0.046 0.000 0.826 78 G HN 0.656 nan 8.290 nan 0.000 0.619 79 R N 0.083 120.597 120.500 0.023 0.000 2.105 79 R HA -0.084 4.255 4.340 -0.002 0.000 0.239 79 R C 1.288 177.640 176.300 0.088 0.000 1.135 79 R CA 1.886 57.998 56.100 0.020 0.000 0.967 79 R CB -0.168 30.135 30.300 0.005 0.000 0.861 79 R HN 0.469 nan 8.270 nan 0.000 0.442 80 N N -0.645 118.109 118.700 0.090 0.000 2.234 80 N HA 0.099 4.838 4.740 -0.002 0.000 0.227 80 N C -0.277 175.254 175.510 0.036 0.000 1.151 80 N CA 0.412 53.515 53.050 0.088 0.000 0.865 80 N CB 0.451 38.985 38.487 0.078 0.000 1.066 80 N HN 0.212 nan 8.380 nan 0.000 0.515 81 c N 1.741 120.368 118.600 0.045 0.000 4.297 81 c HA -0.127 4.442 4.570 -0.002 0.000 0.290 81 c C 2.018 176.129 174.090 0.034 0.000 1.444 81 c CA 0.829 57.182 56.329 0.040 0.000 1.982 81 c CB -1.980 40.513 42.510 -0.028 0.000 1.276 81 c HN 0.581 nan 8.230 nan 0.000 0.797 82 E N 0.377 120.623 120.200 0.077 0.000 2.274 82 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 82 E C 0.378 177.138 176.600 0.266 0.000 0.996 82 E CA 1.132 57.607 56.400 0.124 0.000 0.840 82 E CB -0.265 29.493 29.700 0.097 0.000 0.772 82 E HN 0.682 nan 8.360 nan 0.000 0.491 83 T N 2.854 117.554 114.554 0.244 0.000 2.737 83 T HA 0.143 4.493 4.350 -0.002 0.000 0.296 83 T C -0.336 174.576 174.700 0.353 0.000 0.922 83 T CA -0.250 62.011 62.100 0.270 0.000 1.079 83 T CB 0.143 69.098 68.868 0.145 0.000 0.892 83 T HN 0.165 nan 8.240 nan 0.000 0.514 84 H N 3.380 122.548 119.070 0.164 0.000 2.782 84 H HA 0.144 4.699 4.556 -0.002 0.000 0.285 84 H C 1.034 176.307 175.328 -0.091 0.000 1.093 84 H CA -0.438 55.628 56.048 0.030 0.000 1.410 84 H CB 1.169 30.980 29.762 0.081 0.000 1.439 84 H HN 0.615 nan 8.280 nan 0.000 0.469 85 K N 1.877 122.207 120.400 -0.117 0.000 2.209 85 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 85 K C 0.684 177.244 176.600 -0.065 0.000 1.048 85 K CA 1.021 57.255 56.287 -0.088 0.000 0.940 85 K CB 0.219 32.638 32.500 -0.135 0.000 0.729 85 K HN 0.529 nan 8.250 nan 0.000 0.451 86 D N 0.975 121.327 120.400 -0.080 0.000 2.312 86 D HA -0.091 4.548 4.640 -0.002 0.000 0.211 86 D C 0.603 176.901 176.300 -0.003 0.000 0.964 86 D CA 0.996 54.972 54.000 -0.040 0.000 0.877 86 D CB 0.004 40.781 40.800 -0.038 0.000 0.924 86 D HN 0.123 nan 8.370 nan 0.000 0.515 87 D N 0.084 120.494 120.400 0.017 0.000 2.358 87 D HA 0.028 4.667 4.640 -0.002 0.000 0.224 87 D C 1.005 177.307 176.300 0.003 0.000 1.123 87 D CA 0.129 54.133 54.000 0.006 0.000 0.833 87 D CB 0.433 41.225 40.800 -0.013 0.000 0.946 87 D HN 0.098 nan 8.370 nan 0.000 0.505 88 Q N 0.062 119.863 119.800 0.002 0.000 2.198 88 Q HA 0.124 4.463 4.340 -0.002 0.000 0.209 88 Q C 0.531 176.528 176.000 -0.004 0.000 0.848 88 Q CA -0.303 55.499 55.803 -0.000 0.000 0.974 88 Q CB 0.681 29.420 28.738 0.000 0.000 1.115 88 Q HN 0.151 nan 8.270 nan 0.000 0.494 89 L N 2.872 124.093 121.223 -0.004 0.000 2.388 89 L HA 0.184 4.523 4.340 -0.002 0.000 0.252 89 L C -0.084 176.784 176.870 -0.004 0.000 1.357 89 L CA 0.138 54.976 54.840 -0.004 0.000 1.214 89 L CB -0.762 41.297 42.059 -0.000 0.000 1.392 89 L HN 0.064 nan 8.230 nan 0.000 0.432 90 I N -2.982 117.583 120.570 -0.008 0.000 2.846 90 I HA 0.316 4.485 4.170 -0.002 0.000 0.307 90 I C 1.076 177.183 176.117 -0.017 0.000 1.053 90 I CA -1.033 60.259 61.300 -0.015 0.000 1.050 90 I CB 1.350 39.341 38.000 -0.015 0.000 1.239 90 I HN -0.019 nan 8.210 nan 0.000 0.439 91 c N 1.422 120.007 118.600 -0.026 0.000 2.410 91 c HA -0.110 4.459 4.570 -0.002 0.000 0.281 91 c C 2.535 176.616 174.090 -0.015 0.000 1.318 91 c CA 0.994 57.310 56.329 -0.022 0.000 1.776 91 c CB -1.338 41.151 42.510 -0.036 0.000 1.942 91 c HN 0.785 nan 8.230 nan 0.000 0.508 92 V N -0.644 119.261 119.914 -0.015 0.000 3.461 92 V HA 0.083 4.202 4.120 -0.002 0.000 0.267 92 V C 0.704 176.794 176.094 -0.008 0.000 1.186 92 V CA 1.290 63.583 62.300 -0.011 0.000 1.154 92 V CB -0.818 30.998 31.823 -0.012 0.000 0.802 92 V HN 0.514 nan 8.190 nan 0.000 0.474 93 N N 2.128 120.823 118.700 -0.008 0.000 2.767 93 N HA 0.145 4.885 4.740 -0.002 0.000 0.238 93 N C 0.165 175.672 175.510 -0.006 0.000 1.083 93 N CA -0.051 52.995 53.050 -0.006 0.000 0.964 93 N CB -0.447 38.036 38.487 -0.006 0.000 1.252 93 N HN 0.365 nan 8.380 nan 0.000 0.512 94 E N 1.830 122.027 120.200 -0.005 0.000 2.297 94 E HA -0.316 4.033 4.350 -0.002 0.000 0.228 94 E C -0.204 176.394 176.600 -0.003 0.000 1.213 94 E CA 0.469 56.866 56.400 -0.005 0.000 0.712 94 E CB -1.661 28.036 29.700 -0.006 0.000 1.202 94 E HN 0.821 nan 8.360 nan 0.000 0.376 95 N N -0.988 117.712 118.700 -0.001 0.000 2.714 95 N HA -0.259 4.480 4.740 -0.002 0.000 0.250 95 N C 0.707 176.218 175.510 0.002 0.000 1.117 95 N CA 2.309 55.362 53.050 0.004 0.000 0.719 95 N CB -1.185 37.306 38.487 0.008 0.000 1.081 95 N HN 0.837 nan 8.380 nan 0.000 0.557 96 G N -1.593 107.206 108.800 -0.003 0.000 2.212 96 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.267 96 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.267 96 G C 1.557 176.457 174.900 -0.001 0.000 1.002 96 G CA 1.169 46.267 45.100 -0.003 0.000 0.729 96 G HN 1.768 nan 8.290 nan 0.000 0.517 97 G N -2.466 106.332 108.800 -0.003 0.000 2.184 97 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.264 97 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.264 97 G C 0.743 175.639 174.900 -0.006 0.000 0.975 97 G CA 0.759 45.856 45.100 -0.005 0.000 0.642 97 G HN 1.600 nan 8.290 nan 0.000 0.536 98 c N 0.399 118.997 118.600 -0.002 0.000 2.601 98 c HA 0.459 5.028 4.570 -0.002 0.000 0.409 98 c C 1.924 175.999 174.090 -0.025 0.000 1.293 98 c CA 0.369 56.694 56.329 -0.006 0.000 2.101 98 c CB 1.187 43.704 42.510 0.012 0.000 2.639 98 c HN 0.631 nan 8.230 nan 0.000 0.592 99 E N 0.681 120.853 120.200 -0.047 0.000 2.072 99 E HA -0.129 4.220 4.350 -0.002 0.000 0.190 99 E C 1.457 177.984 176.600 -0.122 0.000 0.982 99 E CA 1.330 57.684 56.400 -0.078 0.000 0.803 99 E CB 0.233 29.880 29.700 -0.089 0.000 0.755 99 E HN 0.782 nan 8.360 nan 0.000 0.453 100 Q N -1.225 118.479 119.800 -0.160 0.000 2.471 100 Q HA 0.140 4.479 4.340 -0.002 0.000 0.207 100 Q C -0.293 175.648 176.000 -0.099 0.000 0.889 100 Q CA -0.358 55.284 55.803 -0.268 0.000 0.726 100 Q CB 0.280 28.697 28.738 -0.537 0.000 2.132 100 Q HN 0.088 nan 8.270 nan 0.000 0.531 101 Y N 0.094 120.377 120.300 -0.029 0.000 2.320 101 Y HA 0.367 4.916 4.550 -0.002 0.000 0.324 101 Y C -0.143 175.745 175.900 -0.020 0.000 1.190 101 Y CA -1.833 56.256 58.100 -0.019 0.000 1.215 101 Y CB 1.146 39.601 38.460 -0.009 0.000 1.221 101 Y HN 0.290 nan 8.280 nan 0.000 0.486 102 c N 1.743 120.432 118.600 0.148 0.000 2.498 102 c HA 0.827 5.396 4.570 -0.002 0.000 0.316 102 c C -0.600 173.481 174.090 -0.014 0.000 1.209 102 c CA -0.301 56.057 56.329 0.049 0.000 1.518 102 c CB 0.393 42.916 42.510 0.022 0.000 2.147 102 c HN 0.812 nan 8.230 nan 0.000 0.483 103 S N 4.159 119.816 115.700 -0.072 0.000 2.605 103 S HA 0.402 4.871 4.470 -0.002 0.000 0.308 103 S C -1.177 173.174 174.600 -0.415 0.000 1.113 103 S CA -0.423 57.646 58.200 -0.218 0.000 1.049 103 S CB 0.980 64.058 63.200 -0.202 0.000 1.001 103 S HN 0.816 nan 8.310 nan 0.000 0.480 104 D N 2.195 122.384 120.400 -0.352 0.000 2.350 104 D HA 0.234 4.873 4.640 -0.002 0.000 0.249 104 D C -0.473 175.549 176.300 -0.463 0.000 1.119 104 D CA 0.322 54.144 54.000 -0.297 0.000 0.886 104 D CB 0.646 41.362 40.800 -0.140 0.000 1.195 104 D HN 0.579 nan 8.370 nan 0.000 0.437 105 H N -0.182 118.887 119.070 -0.001 0.000 2.970 105 H HA 0.190 4.745 4.556 -0.002 0.000 0.315 105 H C -0.097 175.230 175.328 -0.003 0.000 0.992 105 H CA -0.547 55.501 56.048 -0.002 0.000 1.363 105 H CB 1.472 31.234 29.762 0.000 0.000 1.532 105 H HN 0.114 nan 8.280 nan 0.000 0.514 106 T N 1.691 116.298 114.554 0.088 0.000 2.907 106 T HA 0.357 4.706 4.350 -0.002 0.000 0.298 106 T C 1.381 176.112 174.700 0.050 0.000 1.017 106 T CA 1.051 63.181 62.100 0.049 0.000 1.118 106 T CB 0.184 69.067 68.868 0.025 0.000 0.948 106 T HN 0.956 nan 8.240 nan 0.000 0.531 107 G N 2.501 111.320 108.800 0.033 0.000 2.195 107 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.246 107 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.246 107 G C 0.411 175.326 174.900 0.026 0.000 0.984 107 G CA 0.612 45.726 45.100 0.024 0.000 0.633 107 G HN 1.182 nan 8.290 nan 0.000 0.525 108 T N -1.288 113.292 114.554 0.043 0.000 2.665 108 T HA 0.522 4.871 4.350 -0.002 0.000 0.303 108 T C -0.802 173.937 174.700 0.065 0.000 1.334 108 T CA 0.238 62.362 62.100 0.040 0.000 1.011 108 T CB 1.270 70.151 68.868 0.021 0.000 1.573 108 T HN 0.425 nan 8.240 nan 0.000 0.492 109 K N 1.012 121.448 120.400 0.061 0.000 2.355 109 K HA 0.379 4.698 4.320 -0.002 0.000 0.270 109 K C 0.364 177.051 176.600 0.145 0.000 1.003 109 K CA -0.487 55.844 56.287 0.074 0.000 0.957 109 K CB 0.445 32.975 32.500 0.050 0.000 0.939 109 K HN 0.549 nan 8.250 nan 0.000 0.482 110 R N 0.764 121.324 120.500 0.101 0.000 2.679 110 R HA 0.201 4.540 4.340 -0.002 0.000 0.269 110 R C -0.691 175.694 176.300 0.142 0.000 1.076 110 R CA -0.332 55.824 56.100 0.093 0.000 1.160 110 R CB 0.778 31.082 30.300 0.006 0.000 1.054 110 R HN 0.539 nan 8.270 nan 0.000 0.507 111 S N -0.018 115.776 115.700 0.156 0.000 2.634 111 S HA 0.701 5.170 4.470 -0.002 0.000 0.296 111 S C -0.633 174.021 174.600 0.090 0.000 1.104 111 S CA -1.000 57.290 58.200 0.150 0.000 0.920 111 S CB 1.098 64.440 63.200 0.236 0.000 1.111 111 S HN 0.694 nan 8.310 nan 0.000 0.493 112 c N 0.910 119.557 118.600 0.078 0.000 2.435 112 c HA 0.848 5.417 4.570 -0.002 0.000 0.333 112 c C 0.463 174.601 174.090 0.080 0.000 1.202 112 c CA -0.739 55.629 56.329 0.066 0.000 1.830 112 c CB 1.049 43.581 42.510 0.036 0.000 2.326 112 c HN 0.973 nan 8.230 nan 0.000 0.507 113 R N 0.181 120.742 120.500 0.102 0.000 2.885 113 R HA 0.825 5.164 4.340 -0.002 0.000 0.260 113 R C -1.448 174.881 176.300 0.048 0.000 1.107 113 R CA -0.423 55.747 56.100 0.117 0.000 0.978 113 R CB 1.469 31.883 30.300 0.190 0.000 1.227 113 R HN 0.746 nan 8.270 nan 0.000 0.473 114 c N -0.409 118.211 118.600 0.034 0.000 2.971 114 c HA 0.436 5.005 4.570 -0.002 0.000 0.310 114 c C -0.176 173.877 174.090 -0.063 0.000 1.285 114 c CA -0.864 55.387 56.329 -0.131 0.000 1.593 114 c CB 1.509 44.005 42.510 -0.024 0.000 2.076 114 c HN 0.699 nan 8.230 nan 0.000 0.472 115 H N 1.089 119.961 119.070 -0.329 0.000 2.679 115 H HA 0.163 4.718 4.556 -0.001 0.000 0.369 115 H C 0.142 175.574 175.328 0.173 0.000 1.178 115 H CA 0.578 56.604 56.048 -0.036 0.000 1.419 115 H CB 0.773 30.448 29.762 -0.146 0.000 1.458 115 H HN 0.843 nan 8.280 nan 0.000 0.605 116 E N 0.909 121.164 120.200 0.091 0.000 2.502 116 E HA 0.115 4.464 4.350 -0.002 0.000 0.261 116 E C 0.802 177.619 176.600 0.361 0.000 0.974 116 E CA 1.295 57.804 56.400 0.182 0.000 0.936 116 E CB -0.233 29.502 29.700 0.058 0.000 0.926 116 E HN 0.850 nan 8.360 nan 0.000 0.459 117 G N 2.635 111.538 108.800 0.172 0.000 2.176 117 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.232 117 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.232 117 G C -0.603 174.174 174.900 -0.206 0.000 0.986 117 G CA 0.229 45.327 45.100 -0.004 0.000 0.643 117 G HN 0.477 nan 8.290 nan 0.000 0.522 118 Y N 0.231 120.558 120.300 0.046 0.000 2.581 118 Y HA 0.665 5.214 4.550 -0.002 0.000 0.345 118 Y C 0.347 176.254 175.900 0.011 0.000 1.036 118 Y CA -0.328 57.781 58.100 0.014 0.000 1.042 118 Y CB 2.339 40.796 38.460 -0.005 0.000 1.289 118 Y HN 0.555 nan 8.280 nan 0.000 0.471 119 S N 1.007 116.813 115.700 0.176 0.000 2.569 119 S HA 0.643 5.112 4.470 -0.002 0.000 0.280 119 S C -1.621 173.028 174.600 0.082 0.000 1.111 119 S CA -0.864 57.396 58.200 0.100 0.000 0.887 119 S CB 1.837 65.072 63.200 0.059 0.000 1.095 119 S HN 0.601 nan 8.310 nan 0.000 0.476 120 L N 2.442 123.699 121.223 0.056 0.000 2.416 120 L HA 0.408 4.747 4.340 -0.002 0.000 0.272 120 L C -0.360 176.529 176.870 0.031 0.000 1.161 120 L CA -0.356 54.506 54.840 0.038 0.000 0.845 120 L CB 0.147 42.227 42.059 0.035 0.000 1.119 120 L HN 0.743 nan 8.230 nan 0.000 0.464 121 L N 3.833 125.070 121.223 0.024 0.000 2.479 121 L HA 0.335 4.674 4.340 -0.002 0.000 0.249 121 L C 1.505 178.384 176.870 0.015 0.000 1.178 121 L CA 0.887 55.739 54.840 0.019 0.000 0.811 121 L CB 0.368 42.436 42.059 0.016 0.000 1.187 121 L HN 0.821 nan 8.230 nan 0.000 0.480 122 A N 0.475 123.302 122.820 0.012 0.000 1.972 122 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 122 A C 1.395 178.984 177.584 0.009 0.000 1.169 122 A CA 1.435 53.478 52.037 0.010 0.000 0.635 122 A CB -0.836 18.168 19.000 0.008 0.000 0.810 122 A HN 0.866 nan 8.150 nan 0.000 0.446 123 D N -1.632 118.773 120.400 0.008 0.000 2.378 123 D HA 0.165 4.804 4.640 -0.002 0.000 0.222 123 D C 1.301 177.606 176.300 0.009 0.000 0.980 123 D CA 1.091 55.096 54.000 0.007 0.000 0.907 123 D CB -0.853 39.949 40.800 0.004 0.000 0.899 123 D HN 0.825 nan 8.370 nan 0.000 0.527 124 G N -0.351 108.456 108.800 0.012 0.000 2.184 124 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.264 124 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.264 124 G C 0.999 175.909 174.900 0.016 0.000 0.975 124 G CA 1.359 46.469 45.100 0.017 0.000 0.642 124 G HN 0.967 nan 8.290 nan 0.000 0.536 125 V N -3.917 116.002 119.914 0.009 0.000 3.350 125 V HA 0.553 4.672 4.120 -0.002 0.000 0.246 125 V C 1.205 177.293 176.094 -0.011 0.000 1.363 125 V CA 1.174 63.475 62.300 0.001 0.000 1.162 125 V CB 0.343 32.165 31.823 -0.001 0.000 0.947 125 V HN 0.381 nan 8.190 nan 0.000 0.454 126 S N 0.537 116.232 115.700 -0.008 0.000 2.601 126 S HA 0.551 5.021 4.470 -0.002 0.000 0.271 126 S C -0.197 174.397 174.600 -0.009 0.000 1.305 126 S CA -0.090 58.102 58.200 -0.014 0.000 1.022 126 S CB 1.133 64.330 63.200 -0.004 0.000 0.940 126 S HN 0.663 nan 8.310 nan 0.000 0.525 127 c N 1.648 120.236 118.600 -0.019 0.000 2.456 127 c HA 0.816 5.385 4.570 -0.002 0.000 0.325 127 c C 0.596 174.755 174.090 0.116 0.000 1.217 127 c CA -0.654 55.686 56.329 0.018 0.000 1.687 127 c CB 1.300 43.747 42.510 -0.104 0.000 2.270 127 c HN 0.829 nan 8.230 nan 0.000 0.499 128 T N 3.034 117.695 114.554 0.178 0.000 2.861 128 T HA 0.531 4.880 4.350 -0.002 0.000 0.287 128 T C -2.892 171.896 174.700 0.147 0.000 1.003 128 T CA -1.319 60.878 62.100 0.162 0.000 0.977 128 T CB 1.425 70.331 68.868 0.064 0.000 0.996 128 T HN 0.363 nan 8.240 nan 0.000 0.448 129 P HA 0.150 nan 4.420 nan 0.000 0.265 129 P C 0.520 177.713 177.300 -0.178 0.000 1.193 129 P CA 0.059 62.965 63.100 -0.322 0.000 0.765 129 P CB 0.529 32.049 31.700 -0.300 0.000 0.823 130 T N -1.339 113.096 114.554 -0.197 0.000 3.044 130 T HA 0.311 4.660 4.350 -0.002 0.000 0.260 130 T C 0.461 175.096 174.700 -0.108 0.000 1.019 130 T CA -0.116 61.922 62.100 -0.103 0.000 0.921 130 T CB -0.428 68.409 68.868 -0.051 0.000 1.053 130 T HN 0.247 nan 8.240 nan 0.000 0.533 131 V N -2.167 117.652 119.914 -0.158 0.000 3.126 131 V HA 0.594 4.713 4.120 -0.002 0.000 0.314 131 V C 1.190 177.184 176.094 -0.167 0.000 1.138 131 V CA -1.041 61.184 62.300 -0.124 0.000 1.034 131 V CB 2.041 33.813 31.823 -0.086 0.000 1.075 131 V HN 0.105 nan 8.190 nan 0.000 0.442 132 E N 0.171 120.274 120.200 -0.162 0.000 2.047 132 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 132 E C -0.202 176.106 176.600 -0.486 0.000 0.987 132 E CA 1.432 57.641 56.400 -0.319 0.000 0.799 132 E CB 0.047 29.553 29.700 -0.322 0.000 0.752 132 E HN 0.761 nan 8.360 nan 0.000 0.449 133 Y N 1.523 121.781 120.300 -0.071 0.000 2.836 133 Y HA 0.295 4.845 4.550 -0.000 0.000 0.359 133 Y C -2.084 173.763 175.900 -0.088 0.000 1.060 133 Y CA -2.578 55.483 58.100 -0.065 0.000 1.161 133 Y CB 0.750 39.187 38.460 -0.038 0.000 1.225 133 Y HN 0.096 nan 8.280 nan 0.000 0.621 134 P HA 0.071 nan 4.420 nan 0.000 0.272 134 P C 0.178 177.479 177.300 0.002 0.000 1.223 134 P CA -0.257 62.742 63.100 -0.169 0.000 0.784 134 P CB 1.078 32.439 31.700 -0.565 0.000 0.923 135 C N -0.639 118.687 119.300 0.044 0.000 2.689 135 C HA 0.573 5.032 4.460 -0.002 0.000 0.409 135 C C 1.621 176.652 174.990 0.069 0.000 1.293 135 C CA 0.489 59.532 59.018 0.042 0.000 2.136 135 C CB -0.901 26.817 27.740 -0.037 0.000 2.719 135 C HN 1.005 nan 8.230 nan 0.000 0.644 136 G N 1.619 110.434 108.800 0.026 0.000 2.155 136 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.257 136 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.257 136 G C -0.155 174.774 174.900 0.049 0.000 0.983 136 G CA 0.554 45.665 45.100 0.018 0.000 0.676 136 G HN 0.889 nan 8.290 nan 0.000 0.528 137 K N -0.211 120.233 120.400 0.073 0.000 2.259 137 K HA 0.662 4.981 4.320 -0.002 0.000 0.249 137 K C -0.047 176.591 176.600 0.062 0.000 0.942 137 K CA -0.903 55.426 56.287 0.071 0.000 0.816 137 K CB 2.018 34.568 32.500 0.084 0.000 1.155 137 K HN 0.178 nan 8.250 nan 0.000 0.428 138 I N 4.225 124.825 120.570 0.050 0.000 2.347 138 I HA 0.151 4.320 4.170 -0.002 0.000 0.283 138 I C -1.603 174.548 176.117 0.057 0.000 1.058 138 I CA -2.172 59.157 61.300 0.047 0.000 1.202 138 I CB 1.332 39.349 38.000 0.029 0.000 1.386 138 I HN 0.241 nan 8.210 nan 0.000 0.475 139 P HA -0.216 nan 4.420 nan 0.000 0.216 139 P C 1.703 179.042 177.300 0.066 0.000 1.153 139 P CA 1.503 64.664 63.100 0.101 0.000 0.858 139 P CB 0.031 31.865 31.700 0.223 0.000 0.789 140 I N -4.670 115.933 120.570 0.055 0.000 2.916 140 I HA -0.072 4.097 4.170 -0.002 0.000 0.267 140 I C 1.467 177.599 176.117 0.025 0.000 1.263 140 I CA 1.452 62.774 61.300 0.037 0.000 1.471 140 I CB -0.720 37.297 38.000 0.028 0.000 1.089 140 I HN -0.127 nan 8.210 nan 0.000 0.468 141 L N 1.161 122.399 121.223 0.025 0.000 2.640 141 L HA 0.338 4.678 4.340 -0.002 0.000 0.230 141 L C 0.845 177.724 176.870 0.015 0.000 1.123 141 L CA -0.072 54.779 54.840 0.017 0.000 0.900 141 L CB -0.144 41.924 42.059 0.016 0.000 1.146 141 L HN 0.472 nan 8.230 nan 0.000 0.484 142 E N 0.000 120.210 120.200 0.016 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.406 56.400 0.009 0.000 0.976 142 E CB 0.000 29.706 29.700 0.011 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440