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 2cnx_1_A DATA FIRST_RESID 29 DATA SEQUENCE TPVKPNYALM FTLAGHTKAV SSVKFSPNGE WLASSSADKL IKIWGAYDGK DATA SEQUENCE FEKTISGHKL GISDVAWSSD SNLLVSASDD KTLKIWDVSS GKCLKTLKGH DATA SEQUENCE SNYVFCCNFN PQSNLIVSGS FDESVRIWDV KTGMCLKTLP AHSDPVSAVH DATA SEQUENCE FNRDGSLIVS SSYDGLCRIW DTASGQCLKT LIDDDNPPVS FVKFSPNGKY DATA SEQUENCE ILAATLDNTL KLWDYSKGKC LKTYTGHKNE KYCIFANFSV TGGKWIVSGS DATA SEQUENCE EDNMVYIWNL QTKEIVQKLQ GHTDVVISTA CHPTENIIAS AALENDKTIK DATA SEQUENCE LWKSDC 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.728 174.700 0.046 0.000 1.109 29 T CA 0.000 62.120 62.100 0.033 0.000 1.349 29 T CB 0.000 68.885 68.868 0.029 0.000 0.612 30 P HA 0.703 nan 4.420 nan 0.000 0.287 30 P C -1.228 176.132 177.300 0.100 0.000 1.270 30 P CA -0.705 62.443 63.100 0.080 0.000 0.844 30 P CB 0.952 32.699 31.700 0.078 0.000 1.068 31 V N 0.437 120.445 119.914 0.156 0.000 2.472 31 V HA 0.567 4.688 4.120 0.001 0.000 0.290 31 V C -0.167 176.105 176.094 0.296 0.000 1.037 31 V CA -0.706 61.725 62.300 0.218 0.000 0.908 31 V CB 1.294 33.275 31.823 0.263 0.000 0.985 31 V HN 0.453 nan 8.190 nan 0.000 0.454 32 K N 4.573 125.067 120.400 0.156 0.000 2.535 32 K HA 0.493 4.813 4.320 0.001 0.000 0.250 32 K C -2.813 173.730 176.600 -0.095 0.000 0.948 32 K CA -1.521 54.737 56.287 -0.048 0.000 0.796 32 K CB 2.991 35.442 32.500 -0.080 0.000 1.216 32 K HN 0.525 nan 8.250 nan 0.000 0.432 33 P HA 0.018 nan 4.420 nan 0.000 0.272 33 P C -0.787 176.410 177.300 -0.172 0.000 1.254 33 P CA -0.207 62.779 63.100 -0.189 0.000 0.795 33 P CB 0.468 31.978 31.700 -0.318 0.000 1.022 34 N N -0.765 117.824 118.700 -0.185 0.000 2.664 34 N HA 0.073 4.813 4.740 0.001 0.000 0.287 34 N C -1.064 174.381 175.510 -0.108 0.000 1.869 34 N CA -0.537 52.441 53.050 -0.120 0.000 0.832 34 N CB -0.927 37.505 38.487 -0.092 0.000 1.293 34 N HN 0.215 nan 8.380 nan 0.000 0.498 35 Y N 1.453 121.712 120.300 -0.068 0.000 2.717 35 Y HA 0.321 4.871 4.550 0.001 0.000 0.330 35 Y C 0.974 176.937 175.900 0.106 0.000 1.217 35 Y CA 0.376 58.489 58.100 0.021 0.000 1.506 35 Y CB 0.682 39.120 38.460 -0.037 0.000 1.268 35 Y HN 0.485 nan 8.280 nan 0.000 0.561 36 A N 4.000 127.001 122.820 0.302 0.000 2.449 36 A HA 0.548 4.869 4.320 0.001 0.000 0.302 36 A C -1.461 176.234 177.584 0.185 0.000 1.048 36 A CA -0.961 51.223 52.037 0.245 0.000 0.708 36 A CB 1.038 20.077 19.000 0.064 0.000 1.274 36 A HN 0.685 nan 8.150 nan 0.000 0.410 37 L N 3.455 124.694 121.223 0.026 0.000 2.559 37 L HA 0.138 4.478 4.340 0.001 0.000 0.274 37 L C 1.251 177.890 176.870 -0.386 0.000 1.205 37 L CA 0.867 55.431 54.840 -0.461 0.000 0.907 37 L CB 0.046 41.731 42.059 -0.624 0.000 1.153 37 L HN 0.845 nan 8.230 nan 0.000 0.490 38 M N 2.719 122.027 119.600 -0.487 0.000 2.800 38 M HA 0.348 4.828 4.480 0.001 0.000 0.257 38 M C -0.570 175.090 176.300 -1.066 0.000 1.309 38 M CA 0.477 55.323 55.300 -0.756 0.000 1.202 38 M CB 0.346 32.486 32.600 -0.768 0.000 1.273 38 M HN 0.336 nan 8.290 nan 0.000 0.528 39 F N 0.525 120.353 119.950 -0.204 0.000 2.645 39 F HA 0.579 5.106 4.527 0.001 0.000 0.310 39 F C -0.735 174.905 175.800 -0.267 0.000 1.102 39 F CA -0.944 56.950 58.000 -0.177 0.000 0.952 39 F CB 1.960 40.906 39.000 -0.091 0.000 1.326 39 F HN -0.235 nan 8.300 nan 0.000 0.456 40 T N 3.442 117.993 114.554 -0.004 0.000 2.809 40 T HA 0.623 4.974 4.350 0.001 0.000 0.284 40 T C -0.815 173.825 174.700 -0.100 0.000 0.992 40 T CA -0.552 61.474 62.100 -0.123 0.000 0.957 40 T CB 0.696 69.484 68.868 -0.133 0.000 0.942 40 T HN 0.350 nan 8.240 nan 0.000 0.439 41 L N 2.905 123.994 121.223 -0.224 0.000 2.280 41 L HA 0.796 5.137 4.340 0.001 0.000 0.287 41 L C 0.297 176.986 176.870 -0.301 0.000 1.023 41 L CA -1.006 53.601 54.840 -0.388 0.000 0.819 41 L CB 0.960 42.406 42.059 -1.023 0.000 1.212 41 L HN 0.630 nan 8.230 nan 0.000 0.420 42 A N 1.877 124.663 122.820 -0.058 0.000 2.340 42 A HA 0.911 5.231 4.320 0.001 0.000 0.331 42 A C 0.659 178.345 177.584 0.169 0.000 1.140 42 A CA 0.365 52.424 52.037 0.036 0.000 0.801 42 A CB 1.665 20.678 19.000 0.022 0.000 1.234 42 A HN 0.897 nan 8.150 nan 0.000 0.469 43 G N -0.145 108.725 108.800 0.115 0.000 3.847 43 G HA2 0.026 3.986 3.960 0.001 0.000 0.189 43 G HA3 0.026 3.986 3.960 0.001 0.000 0.189 43 G C 0.063 174.942 174.900 -0.034 0.000 0.907 43 G CA -0.373 44.739 45.100 0.021 0.000 0.893 43 G HN 0.742 nan 8.290 nan 0.000 0.379 44 H N 1.838 120.988 119.070 0.132 0.000 2.732 44 H HA 0.350 4.906 4.556 0.001 0.000 0.351 44 H C 1.467 176.814 175.328 0.031 0.000 1.090 44 H CA 1.295 57.389 56.048 0.076 0.000 1.431 44 H CB 1.651 31.462 29.762 0.081 0.000 1.447 44 H HN 0.290 nan 8.280 nan 0.000 0.582 45 T N 0.080 114.724 114.554 0.151 0.000 3.122 45 T HA 0.254 4.605 4.350 0.001 0.000 0.250 45 T C 0.576 175.309 174.700 0.055 0.000 1.067 45 T CA -0.096 62.048 62.100 0.073 0.000 0.966 45 T CB 0.645 69.537 68.868 0.040 0.000 1.002 45 T HN 0.358 nan 8.240 nan 0.000 0.542 46 K N 0.049 120.485 120.400 0.060 0.000 2.499 46 K HA 0.714 5.035 4.320 0.001 0.000 0.277 46 K C -0.813 175.777 176.600 -0.017 0.000 1.025 46 K CA -1.099 55.194 56.287 0.011 0.000 0.900 46 K CB 2.110 34.605 32.500 -0.010 0.000 1.494 46 K HN 0.116 nan 8.250 nan 0.000 0.442 47 A N 1.065 123.859 122.820 -0.044 0.000 2.561 47 A HA 0.146 4.466 4.320 0.001 0.000 0.234 47 A C 0.057 177.561 177.584 -0.134 0.000 1.055 47 A CA -0.015 51.976 52.037 -0.076 0.000 0.756 47 A CB -0.108 18.842 19.000 -0.083 0.000 0.986 47 A HN 0.329 nan 8.150 nan 0.000 0.505 48 V N 3.006 122.832 119.914 -0.148 0.000 2.583 48 V HA 0.254 4.374 4.120 0.001 0.000 0.287 48 V C 1.423 177.419 176.094 -0.164 0.000 1.051 48 V CA 0.706 62.875 62.300 -0.219 0.000 1.010 48 V CB 1.287 33.020 31.823 -0.150 0.000 0.988 48 V HN 1.204 nan 8.190 nan 0.000 0.478 49 S N 1.797 117.399 115.700 -0.163 0.000 2.499 49 S HA 0.215 4.685 4.470 0.001 0.000 0.225 49 S C 0.679 175.274 174.600 -0.008 0.000 1.050 49 S CA 0.359 58.508 58.200 -0.084 0.000 0.928 49 S CB 0.466 63.602 63.200 -0.107 0.000 0.803 49 S HN 0.755 nan 8.310 nan 0.000 0.506 50 S N 0.173 115.812 115.700 -0.101 0.000 2.543 50 S HA 0.601 5.071 4.470 0.001 0.000 0.274 50 S C -1.567 172.893 174.600 -0.234 0.000 1.149 50 S CA -0.291 57.774 58.200 -0.226 0.000 0.866 50 S CB 1.528 64.594 63.200 -0.224 0.000 1.111 50 S HN 1.044 nan 8.310 nan 0.000 0.457 51 V N 1.472 121.193 119.914 -0.322 0.000 2.709 51 V HA 0.889 5.010 4.120 0.001 0.000 0.308 51 V C -1.401 174.556 176.094 -0.228 0.000 1.062 51 V CA -0.789 61.381 62.300 -0.216 0.000 0.901 51 V CB 1.935 33.630 31.823 -0.214 0.000 1.003 51 V HN 0.781 nan 8.190 nan 0.000 0.425 52 K N 3.358 123.713 120.400 -0.076 0.000 2.513 52 K HA 0.567 4.887 4.320 0.001 0.000 0.251 52 K C -1.599 175.119 176.600 0.196 0.000 0.939 52 K CA -0.281 56.058 56.287 0.086 0.000 0.793 52 K CB 2.507 35.180 32.500 0.288 0.000 1.241 52 K HN 0.678 nan 8.250 nan 0.000 0.431 53 F N 1.505 121.548 119.950 0.156 0.000 2.399 53 F HA 0.128 4.656 4.527 0.000 0.000 0.342 53 F C 1.436 176.970 175.800 -0.443 0.000 1.106 53 F CA -0.007 57.958 58.000 -0.059 0.000 1.196 53 F CB 0.934 39.836 39.000 -0.163 0.000 1.163 53 F HN 0.409 nan 8.300 nan 0.000 0.547 54 S N 3.144 118.413 115.700 -0.719 0.000 2.572 54 S HA 0.176 4.646 4.470 0.001 0.000 0.279 54 S C -2.027 172.233 174.600 -0.567 0.000 1.341 54 S CA -1.028 56.283 58.200 -1.481 0.000 1.043 54 S CB 1.066 63.364 63.200 -1.503 0.000 0.887 54 S HN 0.390 nan 8.310 nan 0.000 0.516 55 P HA -0.141 nan 4.420 nan 0.000 0.218 55 P C 1.010 178.208 177.300 -0.169 0.000 1.148 55 P CA 1.314 64.315 63.100 -0.165 0.000 0.822 55 P CB -0.215 31.448 31.700 -0.060 0.000 0.784 56 N N -0.983 117.606 118.700 -0.185 0.000 2.521 56 N HA 0.006 4.746 4.740 0.001 0.000 0.188 56 N C 1.332 176.753 175.510 -0.149 0.000 1.146 56 N CA 1.091 54.064 53.050 -0.128 0.000 0.893 56 N CB -1.354 37.079 38.487 -0.090 0.000 0.975 56 N HN 0.180 nan 8.380 nan 0.000 0.451 57 G N 0.554 109.197 108.800 -0.262 0.000 2.189 57 G HA2 -0.426 3.534 3.960 0.001 0.000 0.267 57 G HA3 -0.426 3.534 3.960 0.001 0.000 0.267 57 G C 0.800 175.561 174.900 -0.232 0.000 0.975 57 G CA 0.746 45.664 45.100 -0.303 0.000 0.644 57 G HN 0.714 nan 8.290 nan 0.000 0.537 58 E N -1.231 118.747 120.200 -0.370 0.000 2.318 58 E HA 0.180 4.530 4.350 0.001 0.000 0.193 58 E C 0.885 177.045 176.600 -0.733 0.000 0.998 58 E CA -0.006 56.013 56.400 -0.635 0.000 0.859 58 E CB 0.087 29.279 29.700 -0.847 0.000 0.812 58 E HN 0.706 nan 8.360 nan 0.000 0.492 59 W N 0.765 122.001 121.300 -0.106 0.000 2.719 59 W HA 0.572 5.232 4.660 0.000 0.000 0.352 59 W C -0.934 175.673 176.519 0.147 0.000 1.085 59 W CA -1.325 56.035 57.345 0.025 0.000 1.187 59 W CB 1.287 30.788 29.460 0.069 0.000 1.417 59 W HN -0.111 nan 8.180 nan 0.000 0.557 60 L N 2.528 124.084 121.223 0.555 0.000 2.376 60 L HA 0.838 5.179 4.340 0.001 0.000 0.275 60 L C -0.526 176.661 176.870 0.528 0.000 0.987 60 L CA -0.668 54.372 54.840 0.333 0.000 0.828 60 L CB 1.123 43.226 42.059 0.074 0.000 1.249 60 L HN 0.522 nan 8.230 nan 0.000 0.409 61 A N 3.262 126.394 122.820 0.520 0.000 2.324 61 A HA 0.863 5.184 4.320 0.001 0.000 0.330 61 A C -0.554 177.146 177.584 0.194 0.000 1.165 61 A CA -0.060 52.167 52.037 0.316 0.000 0.813 61 A CB 1.014 20.022 19.000 0.014 0.000 1.197 61 A HN 0.853 nan 8.150 nan 0.000 0.484 62 S N 0.933 116.770 115.700 0.229 0.000 2.536 62 S HA 0.799 5.270 4.470 0.001 0.000 0.287 62 S C -0.397 174.276 174.600 0.123 0.000 1.101 62 S CA -0.092 58.229 58.200 0.201 0.000 0.950 62 S CB 1.496 64.955 63.200 0.431 0.000 1.056 62 S HN 1.608 nan 8.310 nan 0.000 0.481 63 S N 1.104 116.779 115.700 -0.042 0.000 2.568 63 S HA 0.893 5.364 4.470 0.001 0.000 0.302 63 S C -0.372 174.058 174.600 -0.284 0.000 1.082 63 S CA -0.652 57.477 58.200 -0.118 0.000 1.009 63 S CB 1.574 64.711 63.200 -0.106 0.000 1.069 63 S HN 1.294 nan 8.310 nan 0.000 0.500 64 S N -0.057 115.459 115.700 -0.306 0.000 2.638 64 S HA 0.677 5.147 4.470 0.001 0.000 0.274 64 S C 0.638 175.123 174.600 -0.191 0.000 1.157 64 S CA -0.213 57.767 58.200 -0.367 0.000 0.826 64 S CB 0.981 63.753 63.200 -0.713 0.000 1.139 64 S HN 1.450 nan 8.310 nan 0.000 0.474 65 A N 1.044 123.771 122.820 -0.155 0.000 2.168 65 A HA 0.055 4.375 4.320 0.001 0.000 0.215 65 A C 1.110 178.654 177.584 -0.067 0.000 1.152 65 A CA 1.621 53.593 52.037 -0.107 0.000 0.716 65 A CB -0.916 18.031 19.000 -0.088 0.000 0.794 65 A HN 0.892 nan 8.150 nan 0.000 0.465 66 D N -1.061 119.311 120.400 -0.047 0.000 2.324 66 D HA 0.001 4.641 4.640 0.001 0.000 0.235 66 D C 0.563 176.876 176.300 0.022 0.000 1.095 66 D CA 0.306 54.312 54.000 0.009 0.000 0.871 66 D CB -0.480 40.362 40.800 0.070 0.000 0.906 66 D HN 0.469 nan 8.370 nan 0.000 0.522 67 K N -1.431 118.968 120.400 -0.002 0.000 3.500 67 K HA -0.172 4.149 4.320 0.001 0.000 0.313 67 K C -0.344 176.287 176.600 0.053 0.000 1.338 67 K CA 0.705 57.011 56.287 0.031 0.000 0.963 67 K CB -1.913 30.619 32.500 0.054 0.000 1.267 67 K HN 0.340 nan 8.250 nan 0.000 0.448 68 L N 0.619 121.870 121.223 0.047 0.000 2.319 68 L HA 0.660 5.000 4.340 0.001 0.000 0.267 68 L C 0.137 177.043 176.870 0.060 0.000 1.011 68 L CA -1.231 53.638 54.840 0.049 0.000 0.818 68 L CB 1.512 43.630 42.059 0.099 0.000 1.316 68 L HN -0.042 nan 8.230 nan 0.000 0.432 69 I N 1.370 121.906 120.570 -0.057 0.000 2.436 69 I HA 0.362 4.532 4.170 0.001 0.000 0.289 69 I C -0.561 175.497 176.117 -0.099 0.000 1.010 69 I CA -0.422 60.823 61.300 -0.093 0.000 1.098 69 I CB 1.938 39.730 38.000 -0.347 0.000 1.266 69 I HN 0.515 nan 8.210 nan 0.000 0.434 70 K N 6.399 126.817 120.400 0.030 0.000 2.259 70 K HA 0.660 4.981 4.320 0.001 0.000 0.249 70 K C -1.161 175.281 176.600 -0.264 0.000 0.942 70 K CA -0.828 55.356 56.287 -0.172 0.000 0.816 70 K CB 2.534 34.926 32.500 -0.180 0.000 1.155 70 K HN 0.349 nan 8.250 nan 0.000 0.428 71 I N 2.086 122.294 120.570 -0.603 0.000 2.404 71 I HA 0.392 4.562 4.170 0.001 0.000 0.293 71 I C -0.966 174.805 176.117 -0.578 0.000 0.992 71 I CA -0.654 60.397 61.300 -0.415 0.000 1.149 71 I CB 0.862 38.569 38.000 -0.489 0.000 1.315 71 I HN 0.576 nan 8.210 nan 0.000 0.446 72 W N 2.942 124.293 121.300 0.085 0.000 2.962 72 W HA 0.650 5.311 4.660 0.000 0.000 0.341 72 W C 0.403 177.101 176.519 0.298 0.000 1.155 72 W CA -1.039 56.384 57.345 0.131 0.000 1.165 72 W CB 1.209 30.738 29.460 0.114 0.000 1.435 72 W HN 0.596 nan 8.180 nan 0.000 0.546 73 G N 0.660 109.728 108.800 0.446 0.000 2.351 73 G HA2 0.429 4.390 3.960 0.001 0.000 0.287 73 G HA3 0.429 4.390 3.960 0.001 0.000 0.287 73 G C 0.732 175.723 174.900 0.152 0.000 1.159 73 G CA 0.092 45.348 45.100 0.261 0.000 0.929 73 G HN 0.790 nan 8.290 nan 0.000 0.435 74 A N 2.939 125.774 122.820 0.025 0.000 1.978 74 A HA -0.074 4.246 4.320 0.001 0.000 0.220 74 A C 1.690 179.211 177.584 -0.105 0.000 1.170 74 A CA 1.342 53.372 52.037 -0.012 0.000 0.636 74 A CB -0.309 18.580 19.000 -0.185 0.000 0.810 74 A HN 0.735 nan 8.150 nan 0.000 0.448 75 Y N -0.216 120.154 120.300 0.118 0.000 2.509 75 Y HA 0.108 4.658 4.550 0.001 0.000 0.270 75 Y C 1.508 177.490 175.900 0.137 0.000 1.103 75 Y CA 0.426 58.594 58.100 0.113 0.000 1.278 75 Y CB 0.059 38.529 38.460 0.017 0.000 1.087 75 Y HN 0.571 nan 8.280 nan 0.000 0.542 76 D N -2.623 117.814 120.400 0.063 0.000 2.469 76 D HA 0.199 4.840 4.640 0.001 0.000 0.213 76 D C 1.889 177.741 176.300 -0.747 0.000 1.135 76 D CA 0.546 54.381 54.000 -0.276 0.000 0.834 76 D CB -0.058 40.681 40.800 -0.101 0.000 1.009 76 D HN 0.178 nan 8.370 nan 0.000 0.507 77 G N 1.054 109.623 108.800 -0.384 0.000 2.205 77 G HA2 -0.419 3.541 3.960 0.001 0.000 0.269 77 G HA3 -0.419 3.541 3.960 0.001 0.000 0.269 77 G C 0.323 175.236 174.900 0.022 0.000 0.977 77 G CA 0.600 45.553 45.100 -0.245 0.000 0.652 77 G HN 0.638 nan 8.290 nan 0.000 0.539 78 K N 0.291 120.694 120.400 0.005 0.000 2.436 78 K HA 0.343 4.664 4.320 0.001 0.000 0.282 78 K C 0.506 177.254 176.600 0.246 0.000 1.044 78 K CA -0.850 55.510 56.287 0.121 0.000 1.028 78 K CB -0.078 32.455 32.500 0.055 0.000 0.919 78 K HN 0.171 nan 8.250 nan 0.000 0.474 79 F N 3.888 123.909 119.950 0.119 0.000 2.607 79 F HA -0.040 4.488 4.527 0.001 0.000 0.374 79 F C 1.004 176.699 175.800 -0.176 0.000 1.104 79 F CA 0.477 58.367 58.000 -0.183 0.000 1.296 79 F CB 0.987 39.802 39.000 -0.308 0.000 1.085 79 F HN 0.783 nan 8.300 nan 0.000 0.584 80 E N 3.814 123.292 120.200 -1.203 0.000 2.288 80 E HA 0.188 4.538 4.350 0.001 0.000 0.200 80 E C -0.744 175.150 176.600 -1.176 0.000 0.880 80 E CA 0.696 56.584 56.400 -0.853 0.000 0.971 80 E CB 0.216 29.613 29.700 -0.505 0.000 0.954 80 E HN 0.661 nan 8.360 nan 0.000 0.489 81 K N -1.946 117.497 120.400 -1.595 0.000 2.711 81 K HA 0.383 4.703 4.320 0.001 0.000 0.294 81 K C -1.513 174.711 176.600 -0.627 0.000 1.037 81 K CA -0.803 54.907 56.287 -0.961 0.000 0.858 81 K CB 1.182 33.368 32.500 -0.524 0.000 1.521 81 K HN -0.109 nan 8.250 nan 0.000 0.386 82 T N 1.572 116.008 114.554 -0.196 0.000 2.856 82 T HA 0.572 4.923 4.350 0.001 0.000 0.283 82 T C -0.602 173.967 174.700 -0.217 0.000 1.008 82 T CA -0.668 61.354 62.100 -0.131 0.000 0.997 82 T CB 0.589 69.456 68.868 -0.002 0.000 0.992 82 T HN 0.423 nan 8.240 nan 0.000 0.454 83 I N 3.070 123.456 120.570 -0.307 0.000 2.418 83 I HA 0.435 4.605 4.170 0.001 0.000 0.287 83 I C 0.168 176.006 176.117 -0.464 0.000 1.008 83 I CA -0.553 60.473 61.300 -0.457 0.000 1.104 83 I CB 1.716 39.273 38.000 -0.739 0.000 1.264 83 I HN 0.666 nan 8.210 nan 0.000 0.438 84 S N 3.124 118.650 115.700 -0.290 0.000 2.600 84 S HA 0.945 5.415 4.470 0.001 0.000 0.300 84 S C 0.202 174.878 174.600 0.128 0.000 1.087 84 S CA 0.005 58.142 58.200 -0.105 0.000 0.965 84 S CB 2.433 65.617 63.200 -0.026 0.000 1.089 84 S HN 0.945 nan 8.310 nan 0.000 0.496 85 G N -0.072 108.857 108.800 0.216 0.000 3.847 85 G HA2 0.044 4.004 3.960 0.001 0.000 0.189 85 G HA3 0.044 4.004 3.960 0.001 0.000 0.189 85 G C -0.208 174.766 174.900 0.124 0.000 0.907 85 G CA -0.540 44.713 45.100 0.256 0.000 0.893 85 G HN 0.739 nan 8.290 nan 0.000 0.379 86 H N 1.565 120.774 119.070 0.231 0.000 2.871 86 H HA 0.237 4.793 4.556 0.001 0.000 0.355 86 H C 0.874 176.246 175.328 0.073 0.000 1.092 86 H CA 0.440 56.567 56.048 0.131 0.000 1.420 86 H CB 1.400 31.237 29.762 0.125 0.000 1.400 86 H HN 0.080 nan 8.280 nan 0.000 0.604 87 K N 2.405 122.921 120.400 0.193 0.000 2.361 87 K HA 0.182 4.503 4.320 0.001 0.000 0.196 87 K C 0.648 177.299 176.600 0.085 0.000 1.039 87 K CA 0.395 56.747 56.287 0.109 0.000 1.001 87 K CB 0.610 33.160 32.500 0.083 0.000 0.795 87 K HN 0.397 nan 8.250 nan 0.000 0.495 88 L N -1.527 119.748 121.223 0.087 0.000 2.357 88 L HA 0.421 4.762 4.340 0.001 0.000 0.244 88 L C 0.416 177.269 176.870 -0.029 0.000 1.115 88 L CA -1.371 53.480 54.840 0.018 0.000 0.919 88 L CB 1.108 43.167 42.059 0.001 0.000 1.532 88 L HN -0.056 nan 8.230 nan 0.000 0.416 89 G N 0.395 109.144 108.800 -0.085 0.000 2.562 89 G HA2 0.354 4.314 3.960 0.001 0.000 0.233 89 G HA3 0.354 4.314 3.960 0.001 0.000 0.233 89 G C -0.622 174.168 174.900 -0.183 0.000 1.266 89 G CA -0.134 44.892 45.100 -0.124 0.000 0.852 89 G HN 0.339 nan 8.290 nan 0.000 0.581 90 I N 0.625 121.085 120.570 -0.184 0.000 2.377 90 I HA 0.176 4.347 4.170 0.001 0.000 0.293 90 I C 0.887 176.889 176.117 -0.193 0.000 0.987 90 I CA -0.402 60.764 61.300 -0.224 0.000 1.185 90 I CB 2.181 40.072 38.000 -0.181 0.000 1.341 90 I HN 0.455 nan 8.210 nan 0.000 0.455 91 S N 2.331 117.906 115.700 -0.209 0.000 2.503 91 S HA 0.118 4.588 4.470 0.001 0.000 0.215 91 S C -0.084 174.421 174.600 -0.160 0.000 1.003 91 S CA 0.187 58.234 58.200 -0.256 0.000 0.910 91 S CB -0.001 62.920 63.200 -0.466 0.000 0.790 91 S HN 0.749 nan 8.310 nan 0.000 0.514 92 D N -0.133 120.216 120.400 -0.085 0.000 2.663 92 D HA 0.466 5.107 4.640 0.001 0.000 0.233 92 D C -1.474 174.835 176.300 0.015 0.000 1.240 92 D CA -0.400 53.618 54.000 0.031 0.000 0.774 92 D CB 1.986 42.861 40.800 0.126 0.000 1.443 92 D HN 0.003 nan 8.370 nan 0.000 0.441 93 V N -1.025 118.901 119.914 0.021 0.000 3.049 93 V HA 1.082 5.203 4.120 0.001 0.000 0.309 93 V C -0.964 175.166 176.094 0.060 0.000 1.148 93 V CA -0.797 61.508 62.300 0.008 0.000 0.990 93 V CB 1.259 33.033 31.823 -0.081 0.000 1.039 93 V HN 0.918 nan 8.190 nan 0.000 0.430 94 A N 1.301 124.179 122.820 0.097 0.000 2.574 94 A HA 0.843 5.164 4.320 0.001 0.000 0.297 94 A C -1.788 176.013 177.584 0.362 0.000 1.062 94 A CA -0.612 51.585 52.037 0.268 0.000 0.686 94 A CB 1.272 20.482 19.000 0.350 0.000 1.285 94 A HN 0.919 nan 8.150 nan 0.000 0.403 95 W N 1.408 122.918 121.300 0.350 0.000 2.375 95 W HA 0.545 5.205 4.660 0.000 0.000 0.336 95 W C 0.984 177.498 176.519 -0.008 0.000 1.160 95 W CA 0.294 57.765 57.345 0.209 0.000 1.266 95 W CB 1.532 31.072 29.460 0.134 0.000 1.195 95 W HN 0.833 nan 8.180 nan 0.000 0.599 96 S N -0.011 115.576 115.700 -0.188 0.000 2.632 96 S HA 0.187 4.657 4.470 0.001 0.000 0.267 96 S C 0.889 175.409 174.600 -0.133 0.000 1.276 96 S CA -0.497 57.276 58.200 -0.711 0.000 0.998 96 S CB 1.375 64.103 63.200 -0.788 0.000 0.953 96 S HN 0.441 nan 8.310 nan 0.000 0.547 97 S N 1.295 116.922 115.700 -0.121 0.000 2.402 97 S HA -0.144 4.326 4.470 0.001 0.000 0.233 97 S C 1.305 175.900 174.600 -0.008 0.000 1.030 97 S CA 1.623 59.810 58.200 -0.020 0.000 1.003 97 S CB -0.627 62.561 63.200 -0.021 0.000 0.813 97 S HN 0.966 nan 8.310 nan 0.000 0.477 98 D N 0.159 120.549 120.400 -0.017 0.000 2.325 98 D HA 0.171 4.811 4.640 0.001 0.000 0.225 98 D C 0.378 176.715 176.300 0.062 0.000 1.096 98 D CA 0.350 54.358 54.000 0.015 0.000 0.844 98 D CB -0.445 40.361 40.800 0.009 0.000 0.925 98 D HN 0.104 nan 8.370 nan 0.000 0.513 99 S N -0.961 114.802 115.700 0.105 0.000 3.270 99 S HA -0.284 4.187 4.470 0.001 0.000 0.293 99 S C 0.895 175.711 174.600 0.360 0.000 1.278 99 S CA 1.106 59.444 58.200 0.229 0.000 1.038 99 S CB -2.261 60.978 63.200 0.065 0.000 1.218 99 S HN 0.657 nan 8.310 nan 0.000 0.659 100 N N -0.248 118.576 118.700 0.206 0.000 2.402 100 N HA 0.293 5.034 4.740 0.001 0.000 0.174 100 N C 0.303 175.886 175.510 0.121 0.000 1.027 100 N CA 0.564 53.706 53.050 0.153 0.000 0.891 100 N CB 0.240 38.774 38.487 0.079 0.000 1.016 100 N HN 0.381 nan 8.380 nan 0.000 0.439 101 L N 0.804 122.072 121.223 0.074 0.000 2.319 101 L HA 0.584 4.925 4.340 0.001 0.000 0.267 101 L C -1.147 175.761 176.870 0.064 0.000 1.011 101 L CA -0.926 53.946 54.840 0.053 0.000 0.818 101 L CB 1.849 43.914 42.059 0.010 0.000 1.316 101 L HN -0.053 nan 8.230 nan 0.000 0.432 102 L N 1.231 122.552 121.223 0.162 0.000 2.431 102 L HA 0.658 4.998 4.340 0.001 0.000 0.266 102 L C -0.989 176.115 176.870 0.390 0.000 0.978 102 L CA -0.358 54.564 54.840 0.137 0.000 0.822 102 L CB 2.238 44.155 42.059 -0.237 0.000 1.310 102 L HN 0.277 nan 8.230 nan 0.000 0.409 103 V N 3.123 123.243 119.914 0.342 0.000 2.680 103 V HA 0.905 5.025 4.120 0.001 0.000 0.309 103 V C -0.685 175.501 176.094 0.154 0.000 1.052 103 V CA -0.032 62.359 62.300 0.152 0.000 0.908 103 V CB 2.271 33.944 31.823 -0.250 0.000 1.001 103 V HN 0.926 nan 8.190 nan 0.000 0.431 104 S N 5.077 120.914 115.700 0.228 0.000 2.542 104 S HA 0.929 5.400 4.470 0.001 0.000 0.293 104 S C -0.516 174.149 174.600 0.108 0.000 1.089 104 S CA -0.340 57.988 58.200 0.213 0.000 0.961 104 S CB 1.921 65.378 63.200 0.428 0.000 1.062 104 S HN 1.625 nan 8.310 nan 0.000 0.483 105 A N 1.266 124.077 122.820 -0.014 0.000 2.303 105 A HA 0.831 5.151 4.320 0.001 0.000 0.320 105 A C -0.060 177.402 177.584 -0.202 0.000 1.192 105 A CA -0.659 51.342 52.037 -0.061 0.000 0.821 105 A CB 1.145 20.142 19.000 -0.006 0.000 1.188 105 A HN 1.042 nan 8.150 nan 0.000 0.492 106 S N 0.775 116.329 115.700 -0.244 0.000 2.634 106 S HA 0.462 4.932 4.470 0.001 0.000 0.296 106 S C -0.104 174.442 174.600 -0.090 0.000 1.104 106 S CA -0.512 57.502 58.200 -0.311 0.000 0.920 106 S CB 1.354 64.136 63.200 -0.697 0.000 1.111 106 S HN 0.557 nan 8.310 nan 0.000 0.493 107 D N 1.322 121.657 120.400 -0.109 0.000 2.310 107 D HA -0.017 4.623 4.640 0.001 0.000 0.212 107 D C 0.892 177.292 176.300 0.166 0.000 0.965 107 D CA 0.912 54.907 54.000 -0.008 0.000 0.879 107 D CB -0.205 40.408 40.800 -0.312 0.000 0.921 107 D HN 0.754 nan 8.370 nan 0.000 0.510 108 D N 0.362 120.817 120.400 0.091 0.000 2.338 108 D HA -0.088 4.553 4.640 0.001 0.000 0.239 108 D C 0.282 176.664 176.300 0.135 0.000 1.095 108 D CA 0.067 54.143 54.000 0.126 0.000 0.888 108 D CB -0.321 40.566 40.800 0.145 0.000 0.899 108 D HN 0.067 nan 8.370 nan 0.000 0.525 109 K N -1.702 118.788 120.400 0.150 0.000 3.446 109 K HA -0.187 4.134 4.320 0.001 0.000 0.312 109 K C 0.108 176.811 176.600 0.173 0.000 1.329 109 K CA 1.319 57.703 56.287 0.162 0.000 0.935 109 K CB -2.760 29.824 32.500 0.139 0.000 1.281 109 K HN 0.584 nan 8.250 nan 0.000 0.457 110 T N -1.663 112.977 114.554 0.143 0.000 2.907 110 T HA 0.766 5.117 4.350 0.001 0.000 0.290 110 T C -0.403 174.361 174.700 0.108 0.000 1.066 110 T CA -1.138 61.023 62.100 0.101 0.000 1.012 110 T CB 2.087 70.994 68.868 0.065 0.000 1.184 110 T HN 0.088 nan 8.240 nan 0.000 0.522 111 L N 0.698 121.892 121.223 -0.048 0.000 2.342 111 L HA 0.685 5.025 4.340 0.001 0.000 0.271 111 L C -0.045 176.739 176.870 -0.142 0.000 1.008 111 L CA -0.759 54.041 54.840 -0.067 0.000 0.818 111 L CB 2.114 43.991 42.059 -0.303 0.000 1.296 111 L HN 0.669 nan 8.230 nan 0.000 0.427 112 K N 2.822 123.169 120.400 -0.089 0.000 2.427 112 K HA 0.622 4.943 4.320 0.001 0.000 0.252 112 K C -1.328 174.969 176.600 -0.505 0.000 0.931 112 K CA -0.564 55.443 56.287 -0.467 0.000 0.793 112 K CB 2.514 34.491 32.500 -0.872 0.000 1.211 112 K HN 0.413 nan 8.250 nan 0.000 0.426 113 I N 2.515 122.759 120.570 -0.543 0.000 2.331 113 I HA 0.332 4.503 4.170 0.001 0.000 0.292 113 I C -0.932 174.947 176.117 -0.397 0.000 0.998 113 I CA -0.629 60.510 61.300 -0.268 0.000 1.267 113 I CB 0.657 38.594 38.000 -0.105 0.000 1.386 113 I HN 0.407 nan 8.210 nan 0.000 0.476 114 W N 4.494 125.783 121.300 -0.018 0.000 2.761 114 W HA 0.328 4.988 4.660 0.001 0.000 0.340 114 W C -0.110 176.378 176.519 -0.051 0.000 1.072 114 W CA -0.680 56.631 57.345 -0.057 0.000 1.215 114 W CB 0.834 30.233 29.460 -0.101 0.000 1.420 114 W HN 0.339 nan 8.180 nan 0.000 0.519 115 D N 1.892 122.407 120.400 0.192 0.000 2.380 115 D HA 0.105 4.745 4.640 0.001 0.000 0.230 115 D C 0.954 177.288 176.300 0.055 0.000 1.154 115 D CA -0.008 54.048 54.000 0.093 0.000 0.859 115 D CB 1.693 42.527 40.800 0.057 0.000 1.045 115 D HN 0.262 nan 8.370 nan 0.000 0.495 116 V N 3.672 123.589 119.914 0.005 0.000 2.332 116 V HA -0.254 3.867 4.120 0.001 0.000 0.248 116 V C 2.595 178.612 176.094 -0.129 0.000 1.055 116 V CA 1.882 64.119 62.300 -0.104 0.000 1.038 116 V CB -0.880 30.882 31.823 -0.103 0.000 0.651 116 V HN 0.612 nan 8.190 nan 0.000 0.450 117 S N 1.299 116.960 115.700 -0.064 0.000 2.359 117 S HA -0.245 4.225 4.470 0.001 0.000 0.222 117 S C 2.181 176.740 174.600 -0.069 0.000 1.038 117 S CA 2.569 60.731 58.200 -0.064 0.000 1.051 117 S CB -0.471 62.724 63.200 -0.009 0.000 0.944 117 S HN 0.823 nan 8.310 nan 0.000 0.433 118 S N -0.567 115.112 115.700 -0.034 0.000 2.478 118 S HA 0.364 4.834 4.470 0.001 0.000 0.222 118 S C 1.697 176.279 174.600 -0.030 0.000 1.008 118 S CA 0.888 59.072 58.200 -0.026 0.000 0.928 118 S CB -0.475 62.725 63.200 0.000 0.000 0.781 118 S HN 1.571 nan 8.310 nan 0.000 0.518 119 G N 2.116 110.899 108.800 -0.029 0.000 2.143 119 G HA2 -0.298 3.662 3.960 0.001 0.000 0.248 119 G HA3 -0.298 3.662 3.960 0.001 0.000 0.248 119 G C -0.131 174.842 174.900 0.120 0.000 0.991 119 G CA 0.463 45.541 45.100 -0.036 0.000 0.689 119 G HN 0.940 nan 8.290 nan 0.000 0.522 120 K N -0.976 119.521 120.400 0.162 0.000 2.118 120 K HA 0.676 4.997 4.320 0.001 0.000 0.254 120 K C 0.300 177.031 176.600 0.219 0.000 0.961 120 K CA -0.672 55.737 56.287 0.205 0.000 0.876 120 K CB 1.735 34.279 32.500 0.074 0.000 1.077 120 K HN 0.348 nan 8.250 nan 0.000 0.440 121 C N 4.413 123.724 119.300 0.018 0.000 2.566 121 C HA 0.221 4.682 4.460 0.001 0.000 0.393 121 C C 1.442 176.264 174.990 -0.281 0.000 1.309 121 C CA -0.565 58.165 59.018 -0.480 0.000 1.801 121 C CB -1.572 25.707 27.740 -0.768 0.000 2.493 121 C HN 0.932 nan 8.230 nan 0.000 0.575 122 L N 4.313 125.376 121.223 -0.268 0.000 2.298 122 L HA 0.268 4.609 4.340 0.001 0.000 0.209 122 L C 1.001 177.764 176.870 -0.178 0.000 1.084 122 L CA 0.885 55.632 54.840 -0.155 0.000 0.816 122 L CB -0.390 41.620 42.059 -0.083 0.000 0.967 122 L HN 0.612 nan 8.230 nan 0.000 0.460 123 K N -0.239 120.001 120.400 -0.267 0.000 2.546 123 K HA 0.414 4.735 4.320 0.001 0.000 0.264 123 K C -1.258 175.141 176.600 -0.335 0.000 0.937 123 K CA -0.346 55.800 56.287 -0.235 0.000 0.833 123 K CB 2.532 34.937 32.500 -0.159 0.000 1.378 123 K HN -0.318 nan 8.250 nan 0.000 0.432 124 T N 2.389 116.780 114.554 -0.272 0.000 2.786 124 T HA 0.459 4.809 4.350 0.001 0.000 0.283 124 T C -0.173 174.377 174.700 -0.250 0.000 0.992 124 T CA -0.646 61.282 62.100 -0.287 0.000 0.954 124 T CB 0.580 69.312 68.868 -0.227 0.000 0.934 124 T HN 0.249 nan 8.240 nan 0.000 0.440 125 L N 4.071 125.070 121.223 -0.374 0.000 2.255 125 L HA 0.515 4.856 4.340 0.001 0.000 0.289 125 L C 0.309 176.941 176.870 -0.397 0.000 1.046 125 L CA -0.617 53.872 54.840 -0.586 0.000 0.816 125 L CB 0.538 41.786 42.059 -1.353 0.000 1.197 125 L HN 0.356 nan 8.230 nan 0.000 0.427 126 K N 2.069 122.453 120.400 -0.027 0.000 2.221 126 K HA 0.716 5.037 4.320 0.001 0.000 0.258 126 K C 0.461 177.280 176.600 0.365 0.000 0.944 126 K CA -0.269 56.105 56.287 0.145 0.000 0.823 126 K CB 2.334 34.883 32.500 0.081 0.000 1.113 126 K HN 0.759 nan 8.250 nan 0.000 0.431 127 G N 1.195 110.184 108.800 0.316 0.000 3.989 127 G HA2 -0.091 3.870 3.960 0.001 0.000 0.183 127 G HA3 -0.091 3.870 3.960 0.001 0.000 0.183 127 G C -0.334 174.617 174.900 0.084 0.000 0.892 127 G CA -0.451 44.751 45.100 0.169 0.000 0.914 127 G HN 0.530 nan 8.290 nan 0.000 0.347 128 H N 1.852 121.073 119.070 0.252 0.000 2.871 128 H HA 0.300 4.856 4.556 0.001 0.000 0.355 128 H C 1.433 176.822 175.328 0.101 0.000 1.092 128 H CA 1.219 57.367 56.048 0.167 0.000 1.420 128 H CB 1.608 31.492 29.762 0.203 0.000 1.400 128 H HN 0.355 nan 8.280 nan 0.000 0.604 129 S N 1.686 117.509 115.700 0.205 0.000 2.557 129 S HA 0.081 4.551 4.470 0.001 0.000 0.223 129 S C 0.642 175.270 174.600 0.046 0.000 0.969 129 S CA -0.419 57.839 58.200 0.098 0.000 0.927 129 S CB 0.303 63.538 63.200 0.059 0.000 0.806 129 S HN 0.588 nan 8.310 nan 0.000 0.489 130 N N -0.314 118.423 118.700 0.063 0.000 3.277 130 N HA 0.298 5.038 4.740 0.001 0.000 0.278 130 N C -1.855 173.649 175.510 -0.010 0.000 1.544 130 N CA -0.818 52.178 53.050 -0.089 0.000 0.869 130 N CB 0.236 38.656 38.487 -0.112 0.000 1.584 130 N HN 0.014 nan 8.380 nan 0.000 0.564 131 Y N 0.084 120.371 120.300 -0.021 0.000 2.969 131 Y HA 0.024 4.574 4.550 0.001 0.000 0.339 131 Y C 0.708 176.620 175.900 0.019 0.000 1.272 131 Y CA -0.142 57.920 58.100 -0.064 0.000 1.577 131 Y CB -0.291 37.996 38.460 -0.289 0.000 1.234 131 Y HN 0.007 nan 8.280 nan 0.000 0.590 132 V N 5.504 125.514 119.914 0.161 0.000 2.432 132 V HA 0.062 4.182 4.120 0.001 0.000 0.275 132 V C 0.409 176.608 176.094 0.176 0.000 1.043 132 V CA -0.326 62.008 62.300 0.058 0.000 0.925 132 V CB 0.765 32.612 31.823 0.040 0.000 0.985 132 V HN 0.839 nan 8.190 nan 0.000 0.466 133 F N 4.111 124.104 119.950 0.072 0.000 2.500 133 F HA 0.270 4.797 4.527 0.000 0.000 0.285 133 F C 0.982 176.852 175.800 0.116 0.000 1.088 133 F CA -0.050 58.026 58.000 0.126 0.000 1.432 133 F CB 0.643 39.784 39.000 0.234 0.000 1.131 133 F HN 0.607 nan 8.300 nan 0.000 0.582 134 C N -0.400 119.040 119.300 0.234 0.000 2.994 134 C HA 0.803 5.263 4.460 0.001 0.000 0.305 134 C C -0.514 174.581 174.990 0.176 0.000 1.251 134 C CA -1.354 57.779 59.018 0.193 0.000 1.478 134 C CB 0.809 28.711 27.740 0.270 0.000 1.922 134 C HN 0.541 nan 8.230 nan 0.000 0.472 135 C N 1.301 120.712 119.300 0.185 0.000 3.285 135 C HA 0.929 5.389 4.460 0.001 0.000 0.325 135 C C -1.466 173.645 174.990 0.202 0.000 1.304 135 C CA -0.300 58.812 59.018 0.156 0.000 1.319 135 C CB 1.366 29.150 27.740 0.072 0.000 1.640 135 C HN 1.145 nan 8.230 nan 0.000 0.477 136 N N -0.318 118.494 118.700 0.187 0.000 2.815 136 N HA 0.532 5.272 4.740 0.001 0.000 0.253 136 N C -1.891 173.796 175.510 0.294 0.000 1.202 136 N CA -0.285 52.950 53.050 0.308 0.000 0.925 136 N CB 1.588 40.344 38.487 0.448 0.000 1.622 136 N HN 0.735 nan 8.380 nan 0.000 0.497 137 F N 1.190 121.343 119.950 0.339 0.000 2.378 137 F HA 0.345 4.873 4.527 0.000 0.000 0.325 137 F C 1.333 177.207 175.800 0.123 0.000 1.097 137 F CA -0.508 57.627 58.000 0.224 0.000 1.079 137 F CB 0.794 39.888 39.000 0.157 0.000 1.240 137 F HN 0.420 nan 8.300 nan 0.000 0.519 138 N N 1.693 120.332 118.700 -0.101 0.000 2.434 138 N HA 0.280 5.021 4.740 0.001 0.000 0.266 138 N C -2.450 172.958 175.510 -0.170 0.000 1.223 138 N CA -2.114 50.515 53.050 -0.700 0.000 0.972 138 N CB -0.095 37.554 38.487 -1.397 0.000 1.207 138 N HN 0.121 nan 8.380 nan 0.000 0.525 139 P HA -0.139 nan 4.420 nan 0.000 0.216 139 P C 0.895 178.166 177.300 -0.048 0.000 1.150 139 P CA 1.802 64.873 63.100 -0.048 0.000 0.843 139 P CB 0.194 31.862 31.700 -0.053 0.000 0.787 140 Q N -1.290 118.460 119.800 -0.083 0.000 2.167 140 Q HA 0.009 4.350 4.340 0.001 0.000 0.202 140 Q C 1.015 177.000 176.000 -0.024 0.000 0.970 140 Q CA 1.127 56.900 55.803 -0.051 0.000 0.855 140 Q CB -0.660 28.042 28.738 -0.060 0.000 0.911 140 Q HN -0.001 nan 8.270 nan 0.000 0.438 141 S N 0.327 116.029 115.700 0.002 0.000 3.586 141 S HA -0.132 4.338 4.470 0.001 0.000 0.309 141 S C 0.502 175.193 174.600 0.151 0.000 1.195 141 S CA 0.746 59.002 58.200 0.094 0.000 0.895 141 S CB -1.749 61.387 63.200 -0.107 0.000 0.983 141 S HN 0.756 nan 8.310 nan 0.000 0.563 142 N N 0.446 119.206 118.700 0.100 0.000 2.205 142 N HA 0.221 4.961 4.740 0.001 0.000 0.201 142 N C 0.131 175.715 175.510 0.123 0.000 1.128 142 N CA -0.016 53.094 53.050 0.100 0.000 0.867 142 N CB 0.350 38.865 38.487 0.046 0.000 0.996 142 N HN 0.530 nan 8.380 nan 0.000 0.503 143 L N 0.788 122.084 121.223 0.122 0.000 2.371 143 L HA 0.600 4.940 4.340 0.001 0.000 0.262 143 L C -0.935 176.047 176.870 0.187 0.000 1.006 143 L CA -0.895 54.026 54.840 0.135 0.000 0.818 143 L CB 2.680 44.775 42.059 0.060 0.000 1.354 143 L HN -0.130 nan 8.230 nan 0.000 0.415 144 I N 1.677 122.396 120.570 0.249 0.000 2.582 144 I HA 0.448 4.619 4.170 0.001 0.000 0.292 144 I C -0.937 175.434 176.117 0.424 0.000 1.066 144 I CA -0.771 60.652 61.300 0.205 0.000 1.053 144 I CB 2.743 40.705 38.000 -0.064 0.000 1.241 144 I HN 0.178 nan 8.210 nan 0.000 0.421 145 V N 5.731 125.888 119.914 0.405 0.000 2.513 145 V HA 0.748 4.868 4.120 0.001 0.000 0.299 145 V C -0.348 175.897 176.094 0.251 0.000 1.035 145 V CA -0.022 62.438 62.300 0.266 0.000 0.889 145 V CB 2.036 33.815 31.823 -0.074 0.000 0.988 145 V HN 0.859 nan 8.190 nan 0.000 0.440 146 S N 4.301 120.194 115.700 0.322 0.000 2.570 146 S HA 0.929 5.400 4.470 0.001 0.000 0.286 146 S C -0.345 174.418 174.600 0.272 0.000 1.099 146 S CA -0.244 58.164 58.200 0.347 0.000 0.913 146 S CB 1.891 65.455 63.200 0.605 0.000 1.085 146 S HN 1.395 nan 8.310 nan 0.000 0.480 147 G N 0.025 108.933 108.800 0.179 0.000 2.566 147 G HA2 0.645 4.606 3.960 0.001 0.000 0.311 147 G HA3 0.645 4.606 3.960 0.001 0.000 0.311 147 G C -0.935 173.978 174.900 0.022 0.000 1.322 147 G CA -0.618 44.550 45.100 0.113 0.000 0.969 147 G HN 0.971 nan 8.290 nan 0.000 0.490 148 S N 0.663 116.328 115.700 -0.057 0.000 2.667 148 S HA 0.584 5.054 4.470 0.001 0.000 0.292 148 S C 0.153 174.800 174.600 0.079 0.000 1.126 148 S CA -0.599 57.557 58.200 -0.073 0.000 0.881 148 S CB 1.146 64.040 63.200 -0.509 0.000 1.132 148 S HN 0.319 nan 8.310 nan 0.000 0.492 149 F N 1.806 121.721 119.950 -0.058 0.000 2.502 149 F HA 0.052 4.580 4.527 0.000 0.000 0.298 149 F C 1.882 177.633 175.800 -0.082 0.000 1.111 149 F CA 1.329 59.276 58.000 -0.089 0.000 1.445 149 F CB -0.174 38.778 39.000 -0.080 0.000 1.081 149 F HN 0.755 nan 8.300 nan 0.000 0.558 150 D N -0.431 120.035 120.400 0.110 0.000 2.378 150 D HA -0.159 4.482 4.640 0.001 0.000 0.227 150 D C 0.530 176.860 176.300 0.050 0.000 1.012 150 D CA 0.763 54.810 54.000 0.078 0.000 0.905 150 D CB -0.706 40.173 40.800 0.132 0.000 0.895 150 D HN 0.508 nan 8.370 nan 0.000 0.532 151 E N -1.657 118.556 120.200 0.021 0.000 3.927 151 E HA -0.201 4.149 4.350 0.001 0.000 0.330 151 E C -0.229 176.411 176.600 0.067 0.000 0.751 151 E CA 0.878 57.292 56.400 0.025 0.000 1.254 151 E CB -2.173 27.538 29.700 0.019 0.000 1.643 151 E HN 0.527 nan 8.360 nan 0.000 0.430 152 S N -0.350 115.404 115.700 0.089 0.000 2.718 152 S HA 0.724 5.194 4.470 0.001 0.000 0.300 152 S C -0.061 174.597 174.600 0.097 0.000 1.117 152 S CA -0.685 57.555 58.200 0.066 0.000 1.002 152 S CB 2.715 65.955 63.200 0.066 0.000 1.092 152 S HN 0.083 nan 8.310 nan 0.000 0.542 153 V N 1.684 121.572 119.914 -0.043 0.000 2.487 153 V HA 0.576 4.697 4.120 0.001 0.000 0.298 153 V C -0.217 175.803 176.094 -0.123 0.000 1.028 153 V CA -0.669 61.587 62.300 -0.072 0.000 0.860 153 V CB 1.553 33.186 31.823 -0.317 0.000 0.991 153 V HN 0.905 nan 8.190 nan 0.000 0.427 154 R N 4.191 124.673 120.500 -0.029 0.000 2.740 154 R HA 0.714 5.055 4.340 0.001 0.000 0.282 154 R C -1.265 174.878 176.300 -0.263 0.000 0.969 154 R CA -0.742 55.179 56.100 -0.298 0.000 0.918 154 R CB 2.581 32.525 30.300 -0.593 0.000 1.175 154 R HN 0.575 nan 8.270 nan 0.000 0.464 155 I N 2.263 122.598 120.570 -0.391 0.000 2.362 155 I HA 0.338 4.509 4.170 0.001 0.000 0.289 155 I C -1.010 174.959 176.117 -0.248 0.000 0.994 155 I CA -0.526 60.691 61.300 -0.138 0.000 1.158 155 I CB 1.046 39.022 38.000 -0.040 0.000 1.315 155 I HN 0.377 nan 8.210 nan 0.000 0.451 156 W N 4.166 125.488 121.300 0.038 0.000 2.627 156 W HA 0.380 5.040 4.660 0.001 0.000 0.339 156 W C -0.204 176.333 176.519 0.031 0.000 1.058 156 W CA -0.717 56.638 57.345 0.016 0.000 1.223 156 W CB 0.663 30.121 29.460 -0.004 0.000 1.389 156 W HN 0.339 nan 8.180 nan 0.000 0.541 157 D N 0.870 121.423 120.400 0.255 0.000 2.317 157 D HA 0.176 4.817 4.640 0.001 0.000 0.252 157 D C 0.702 177.102 176.300 0.167 0.000 1.174 157 D CA -0.077 54.022 54.000 0.165 0.000 0.866 157 D CB 1.634 42.500 40.800 0.110 0.000 1.127 157 D HN 0.177 nan 8.370 nan 0.000 0.467 158 V N 5.166 125.173 119.914 0.155 0.000 2.343 158 V HA -0.261 3.859 4.120 0.001 0.000 0.247 158 V C 2.389 178.546 176.094 0.104 0.000 1.051 158 V CA 2.197 64.588 62.300 0.152 0.000 1.036 158 V CB -0.750 31.208 31.823 0.225 0.000 0.654 158 V HN 0.740 nan 8.190 nan 0.000 0.451 159 K N 1.129 121.581 120.400 0.086 0.000 2.057 159 K HA -0.184 4.136 4.320 0.001 0.000 0.206 159 K C 2.015 178.641 176.600 0.045 0.000 1.050 159 K CA 2.108 58.430 56.287 0.058 0.000 0.935 159 K CB -0.784 31.745 32.500 0.048 0.000 0.715 159 K HN 0.596 nan 8.250 nan 0.000 0.439 160 T N -3.712 110.875 114.554 0.054 0.000 3.010 160 T HA 0.254 4.604 4.350 0.001 0.000 0.252 160 T C 1.667 176.398 174.700 0.052 0.000 1.047 160 T CA 0.650 62.778 62.100 0.047 0.000 1.140 160 T CB 0.052 68.950 68.868 0.050 0.000 0.885 160 T HN 0.519 nan 8.240 nan 0.000 0.464 161 G N 1.430 110.281 108.800 0.086 0.000 2.176 161 G HA2 -0.237 3.724 3.960 0.001 0.000 0.232 161 G HA3 -0.237 3.724 3.960 0.001 0.000 0.232 161 G C -0.011 175.025 174.900 0.226 0.000 0.986 161 G CA 0.169 45.327 45.100 0.097 0.000 0.643 161 G HN 0.777 nan 8.290 nan 0.000 0.522 162 M N 0.999 120.713 119.600 0.190 0.000 2.243 162 M HA 0.514 4.994 4.480 0.001 0.000 0.341 162 M C 0.778 177.197 176.300 0.197 0.000 1.130 162 M CA -0.355 55.050 55.300 0.174 0.000 1.162 162 M CB 0.879 33.525 32.600 0.077 0.000 1.497 162 M HN 0.434 nan 8.290 nan 0.000 0.456 163 C N 6.500 125.807 119.300 0.012 0.000 2.303 163 C HA 0.329 4.790 4.460 0.001 0.000 0.341 163 C C 1.247 176.075 174.990 -0.270 0.000 1.244 163 C CA -0.655 58.115 59.018 -0.414 0.000 1.765 163 C CB -1.250 25.989 27.740 -0.834 0.000 2.379 163 C HN 1.074 nan 8.230 nan 0.000 0.530 164 L N 3.798 124.882 121.223 -0.231 0.000 2.102 164 L HA 0.188 4.528 4.340 0.001 0.000 0.202 164 L C 1.014 177.780 176.870 -0.173 0.000 1.076 164 L CA 1.077 55.833 54.840 -0.140 0.000 0.761 164 L CB -0.366 41.653 42.059 -0.067 0.000 0.921 164 L HN 0.621 nan 8.230 nan 0.000 0.444 165 K N -0.620 119.634 120.400 -0.242 0.000 2.469 165 K HA 0.457 4.777 4.320 0.001 0.000 0.254 165 K C -1.147 175.265 176.600 -0.312 0.000 0.939 165 K CA -0.447 55.707 56.287 -0.222 0.000 0.812 165 K CB 2.488 34.898 32.500 -0.149 0.000 1.301 165 K HN -0.283 nan 8.250 nan 0.000 0.433 166 T N 2.662 117.060 114.554 -0.261 0.000 2.815 166 T HA 0.396 4.746 4.350 0.001 0.000 0.289 166 T C -0.620 173.949 174.700 -0.219 0.000 1.000 166 T CA -0.674 61.266 62.100 -0.268 0.000 0.958 166 T CB 0.326 69.053 68.868 -0.236 0.000 0.944 166 T HN 0.262 nan 8.240 nan 0.000 0.442 167 L N 5.719 126.778 121.223 -0.273 0.000 2.282 167 L HA 0.439 4.779 4.340 0.001 0.000 0.288 167 L C -1.851 174.860 176.870 -0.266 0.000 1.033 167 L CA -2.341 52.298 54.840 -0.336 0.000 0.807 167 L CB 1.455 43.106 42.059 -0.680 0.000 1.209 167 L HN 0.343 nan 8.230 nan 0.000 0.423 168 P HA 0.103 nan 4.420 nan 0.000 0.220 168 P C 0.561 177.833 177.300 -0.046 0.000 1.806 168 P CA -0.141 62.920 63.100 -0.065 0.000 0.976 168 P CB 0.873 32.560 31.700 -0.022 0.000 1.952 169 A N 1.334 124.059 122.820 -0.158 0.000 1.933 169 A HA -0.093 4.228 4.320 0.001 0.000 0.218 169 A C 0.979 178.405 177.584 -0.264 0.000 1.175 169 A CA 1.241 53.187 52.037 -0.153 0.000 0.628 169 A CB -0.556 18.273 19.000 -0.286 0.000 0.814 169 A HN 0.463 nan 8.150 nan 0.000 0.444 170 H N -2.872 116.246 119.070 0.081 0.000 2.942 170 H HA 0.340 4.896 4.556 0.001 0.000 0.316 170 H C -0.215 175.123 175.328 0.016 0.000 1.323 170 H CA 0.116 56.199 56.048 0.059 0.000 1.144 170 H CB 1.123 30.906 29.762 0.035 0.000 1.866 170 H HN 0.235 nan 8.280 nan 0.000 0.545 171 S N 0.016 115.806 115.700 0.150 0.000 2.601 171 S HA 0.279 4.749 4.470 0.001 0.000 0.244 171 S C -0.163 174.448 174.600 0.018 0.000 1.001 171 S CA -0.338 57.897 58.200 0.059 0.000 0.984 171 S CB 0.241 63.465 63.200 0.040 0.000 0.842 171 S HN 0.458 nan 8.310 nan 0.000 0.474 172 D N 0.623 121.025 120.400 0.004 0.000 2.671 172 D HA 0.355 4.996 4.640 0.001 0.000 0.273 172 D C -3.280 172.910 176.300 -0.184 0.000 1.264 172 D CA -1.455 52.486 54.000 -0.098 0.000 0.788 172 D CB 1.556 42.316 40.800 -0.067 0.000 1.324 172 D HN -0.149 nan 8.370 nan 0.000 0.424 173 P HA -0.025 nan 4.420 nan 0.000 0.263 173 P C -0.325 176.754 177.300 -0.368 0.000 1.175 173 P CA 0.070 62.801 63.100 -0.614 0.000 0.761 173 P CB 0.466 31.265 31.700 -1.502 0.000 0.794 174 V N 3.574 123.332 119.914 -0.261 0.000 2.408 174 V HA 0.031 4.151 4.120 0.001 0.000 0.267 174 V C 1.519 177.534 176.094 -0.130 0.000 1.047 174 V CA 0.626 62.821 62.300 -0.175 0.000 0.937 174 V CB 0.579 32.380 31.823 -0.037 0.000 0.999 174 V HN 0.679 nan 8.190 nan 0.000 0.472 175 S N 3.413 119.041 115.700 -0.119 0.000 2.458 175 S HA 0.438 4.908 4.470 0.001 0.000 0.223 175 S C 0.679 175.430 174.600 0.253 0.000 1.019 175 S CA 0.407 58.624 58.200 0.029 0.000 0.937 175 S CB 0.295 63.472 63.200 -0.038 0.000 0.788 175 S HN 1.205 nan 8.310 nan 0.000 0.511 176 A N 0.571 123.442 122.820 0.084 0.000 2.604 176 A HA 0.686 5.006 4.320 0.001 0.000 0.295 176 A C -1.129 176.467 177.584 0.021 0.000 1.067 176 A CA -0.455 51.617 52.037 0.058 0.000 0.683 176 A CB 1.426 20.344 19.000 -0.138 0.000 1.281 176 A HN 1.101 nan 8.150 nan 0.000 0.407 177 V N -0.609 119.345 119.914 0.066 0.000 2.851 177 V HA 0.921 5.042 4.120 0.001 0.000 0.307 177 V C -0.970 175.214 176.094 0.149 0.000 1.129 177 V CA -0.521 61.814 62.300 0.058 0.000 0.932 177 V CB 1.378 33.225 31.823 0.041 0.000 1.024 177 V HN 1.639 nan 8.190 nan 0.000 0.426 178 H N 2.793 121.850 119.070 -0.022 0.000 3.085 178 H HA 0.726 5.282 4.556 0.001 0.000 0.356 178 H C -2.129 173.293 175.328 0.158 0.000 1.178 178 H CA -0.743 55.373 56.048 0.113 0.000 1.214 178 H CB 1.875 31.723 29.762 0.144 0.000 1.881 178 H HN 0.675 nan 8.280 nan 0.000 0.538 179 F N 3.312 123.147 119.950 -0.191 0.000 2.379 179 F HA 0.245 4.772 4.527 0.000 0.000 0.332 179 F C 1.037 176.630 175.800 -0.346 0.000 1.096 179 F CA -0.455 57.465 58.000 -0.132 0.000 1.105 179 F CB 0.861 39.812 39.000 -0.082 0.000 1.189 179 F HN 0.656 nan 8.300 nan 0.000 0.515 180 N N 2.814 121.355 118.700 -0.265 0.000 2.327 180 N HA 0.068 4.809 4.740 0.001 0.000 0.257 180 N C 0.951 176.286 175.510 -0.291 0.000 1.281 180 N CA -0.491 52.085 53.050 -0.790 0.000 0.942 180 N CB 0.267 37.916 38.487 -1.397 0.000 1.199 180 N HN 0.746 nan 8.380 nan 0.000 0.532 181 R N -1.136 119.220 120.500 -0.239 0.000 2.152 181 R HA -0.140 4.201 4.340 0.001 0.000 0.232 181 R C -0.166 176.082 176.300 -0.087 0.000 1.117 181 R CA 1.902 57.940 56.100 -0.104 0.000 0.981 181 R CB -0.634 29.625 30.300 -0.068 0.000 0.870 181 R HN 0.697 nan 8.270 nan 0.000 0.451 182 D N -1.131 119.204 120.400 -0.108 0.000 2.363 182 D HA 0.159 4.799 4.640 0.001 0.000 0.214 182 D C 1.059 177.320 176.300 -0.065 0.000 1.093 182 D CA 0.295 54.252 54.000 -0.072 0.000 0.837 182 D CB 0.585 41.349 40.800 -0.059 0.000 0.948 182 D HN 0.339 nan 8.370 nan 0.000 0.507 183 G N 0.578 109.340 108.800 -0.062 0.000 2.196 183 G HA2 -0.394 3.566 3.960 0.001 0.000 0.268 183 G HA3 -0.394 3.566 3.960 0.001 0.000 0.268 183 G C 1.270 176.227 174.900 0.094 0.000 0.975 183 G CA 0.974 46.058 45.100 -0.027 0.000 0.648 183 G HN 0.679 nan 8.290 nan 0.000 0.538 184 S N -1.020 114.707 115.700 0.046 0.000 2.489 184 S HA 0.501 4.971 4.470 0.001 0.000 0.228 184 S C 0.942 175.608 174.600 0.111 0.000 0.995 184 S CA 0.706 58.949 58.200 0.072 0.000 0.934 184 S CB 0.241 63.458 63.200 0.028 0.000 0.771 184 S HN 0.611 nan 8.310 nan 0.000 0.522 185 L N 0.606 121.882 121.223 0.088 0.000 2.323 185 L HA 0.685 5.025 4.340 0.001 0.000 0.265 185 L C -0.815 176.154 176.870 0.165 0.000 1.012 185 L CA -1.042 53.855 54.840 0.094 0.000 0.820 185 L CB 1.967 43.995 42.059 -0.051 0.000 1.334 185 L HN 0.103 nan 8.230 nan 0.000 0.427 186 I N 1.464 122.147 120.570 0.190 0.000 2.533 186 I HA 0.424 4.595 4.170 0.001 0.000 0.290 186 I C -1.000 175.281 176.117 0.274 0.000 1.056 186 I CA -0.777 60.574 61.300 0.084 0.000 1.057 186 I CB 2.700 40.627 38.000 -0.123 0.000 1.240 186 I HN 0.196 nan 8.210 nan 0.000 0.423 187 V N 6.062 126.090 119.914 0.189 0.000 2.459 187 V HA 0.716 4.836 4.120 0.001 0.000 0.295 187 V C -0.214 175.920 176.094 0.065 0.000 1.029 187 V CA -0.005 62.306 62.300 0.017 0.000 0.874 187 V CB 1.921 33.472 31.823 -0.454 0.000 0.985 187 V HN 0.856 nan 8.190 nan 0.000 0.438 188 S N 4.572 120.383 115.700 0.185 0.000 2.600 188 S HA 0.913 5.383 4.470 0.001 0.000 0.300 188 S C -0.484 174.174 174.600 0.097 0.000 1.087 188 S CA -0.223 58.092 58.200 0.192 0.000 0.965 188 S CB 1.961 65.416 63.200 0.424 0.000 1.089 188 S HN 1.460 nan 8.310 nan 0.000 0.496 189 S N 0.278 115.930 115.700 -0.080 0.000 2.569 189 S HA 0.871 5.341 4.470 0.001 0.000 0.280 189 S C -0.663 173.677 174.600 -0.433 0.000 1.111 189 S CA -0.637 57.432 58.200 -0.219 0.000 0.887 189 S CB 1.548 64.633 63.200 -0.192 0.000 1.095 189 S HN 1.281 nan 8.310 nan 0.000 0.476 190 S N -0.109 115.304 115.700 -0.479 0.000 2.596 190 S HA 0.540 5.010 4.470 0.001 0.000 0.270 190 S C -0.716 173.726 174.600 -0.262 0.000 1.155 190 S CA -0.580 57.349 58.200 -0.453 0.000 0.827 190 S CB 0.669 63.396 63.200 -0.789 0.000 1.130 190 S HN 0.680 nan 8.310 nan 0.000 0.467 191 Y N 1.485 121.607 120.300 -0.296 0.000 2.574 191 Y HA -0.029 4.521 4.550 0.000 0.000 0.294 191 Y C 1.917 177.725 175.900 -0.153 0.000 1.142 191 Y CA 1.599 59.565 58.100 -0.223 0.000 1.314 191 Y CB -0.129 38.169 38.460 -0.269 0.000 0.991 191 Y HN 0.774 nan 8.280 nan 0.000 0.555 192 D N -1.713 118.680 120.400 -0.011 0.000 2.378 192 D HA 0.015 4.655 4.640 0.001 0.000 0.227 192 D C 1.901 178.195 176.300 -0.010 0.000 1.012 192 D CA 0.998 55.005 54.000 0.011 0.000 0.905 192 D CB -0.454 40.385 40.800 0.065 0.000 0.895 192 D HN 0.276 nan 8.370 nan 0.000 0.532 193 G N -0.520 108.243 108.800 -0.062 0.000 2.157 193 G HA2 -0.227 3.734 3.960 0.001 0.000 0.239 193 G HA3 -0.227 3.734 3.960 0.001 0.000 0.239 193 G C -0.010 174.854 174.900 -0.060 0.000 0.982 193 G CA 0.284 45.342 45.100 -0.070 0.000 0.650 193 G HN 0.409 nan 8.290 nan 0.000 0.527 194 L N -0.491 120.717 121.223 -0.025 0.000 2.334 194 L HA 0.787 5.128 4.340 0.001 0.000 0.270 194 L C 0.345 177.222 176.870 0.011 0.000 1.018 194 L CA -1.066 53.781 54.840 0.012 0.000 0.811 194 L CB 2.137 44.272 42.059 0.126 0.000 1.271 194 L HN 0.281 nan 8.230 nan 0.000 0.443 195 C N 2.089 121.366 119.300 -0.038 0.000 2.397 195 C HA 0.617 5.078 4.460 0.001 0.000 0.325 195 C C -0.432 174.519 174.990 -0.065 0.000 1.201 195 C CA -0.510 58.466 59.018 -0.069 0.000 1.377 195 C CB 0.874 28.470 27.740 -0.240 0.000 2.038 195 C HN 0.875 nan 8.230 nan 0.000 0.457 196 R N 4.444 124.960 120.500 0.026 0.000 2.670 196 R HA 0.726 5.066 4.340 0.001 0.000 0.289 196 R C -1.421 174.729 176.300 -0.249 0.000 0.965 196 R CA -0.663 55.314 56.100 -0.204 0.000 0.899 196 R CB 2.037 32.115 30.300 -0.370 0.000 1.173 196 R HN 0.635 nan 8.270 nan 0.000 0.456 197 I N 1.844 122.178 120.570 -0.393 0.000 2.354 197 I HA 0.339 4.509 4.170 0.001 0.000 0.292 197 I C -0.933 174.953 176.117 -0.384 0.000 0.989 197 I CA -0.219 60.954 61.300 -0.212 0.000 1.188 197 I CB 0.951 38.902 38.000 -0.083 0.000 1.342 197 I HN 0.379 nan 8.210 nan 0.000 0.457 198 W N 3.764 125.070 121.300 0.009 0.000 2.706 198 W HA 0.423 5.083 4.660 -0.000 0.000 0.346 198 W C -0.298 176.238 176.519 0.029 0.000 1.071 198 W CA -0.771 56.579 57.345 0.008 0.000 1.206 198 W CB 0.680 30.128 29.460 -0.020 0.000 1.413 198 W HN 0.339 nan 8.180 nan 0.000 0.542 199 D N 0.654 121.211 120.400 0.261 0.000 2.325 199 D HA 0.157 4.798 4.640 0.001 0.000 0.251 199 D C 1.079 177.493 176.300 0.190 0.000 1.196 199 D CA 0.384 54.491 54.000 0.179 0.000 0.866 199 D CB 1.249 42.126 40.800 0.130 0.000 1.101 199 D HN 0.313 nan 8.370 nan 0.000 0.476 200 T N 2.878 117.544 114.554 0.186 0.000 2.652 200 T HA -0.217 4.133 4.350 0.001 0.000 0.267 200 T C 1.882 176.667 174.700 0.141 0.000 1.039 200 T CA 1.618 63.840 62.100 0.203 0.000 1.153 200 T CB -0.319 68.723 68.868 0.289 0.000 0.863 200 T HN 0.588 nan 8.240 nan 0.000 0.428 201 A N 1.669 124.555 122.820 0.110 0.000 1.883 201 A HA -0.126 4.194 4.320 0.001 0.000 0.217 201 A C 2.549 180.171 177.584 0.063 0.000 1.186 201 A CA 2.428 54.510 52.037 0.075 0.000 0.624 201 A CB -0.766 18.270 19.000 0.060 0.000 0.822 201 A HN 0.625 nan 8.150 nan 0.000 0.444 202 S N -2.722 113.022 115.700 0.073 0.000 2.503 202 S HA 0.387 4.857 4.470 0.001 0.000 0.217 202 S C 1.521 176.166 174.600 0.075 0.000 0.999 202 S CA 1.151 59.389 58.200 0.064 0.000 0.914 202 S CB -0.054 63.184 63.200 0.064 0.000 0.782 202 S HN 1.985 nan 8.310 nan 0.000 0.520 203 G N 0.994 109.859 108.800 0.107 0.000 2.162 203 G HA2 -0.222 3.738 3.960 0.001 0.000 0.260 203 G HA3 -0.222 3.738 3.960 0.001 0.000 0.260 203 G C -0.115 174.936 174.900 0.253 0.000 0.976 203 G CA 0.252 45.424 45.100 0.119 0.000 0.655 203 G HN 0.543 nan 8.290 nan 0.000 0.533 204 Q N -0.447 119.492 119.800 0.231 0.000 2.259 204 Q HA 0.441 4.781 4.340 0.001 0.000 0.246 204 Q C 0.654 176.780 176.000 0.210 0.000 0.920 204 Q CA -0.587 55.351 55.803 0.225 0.000 0.895 204 Q CB 1.570 30.369 28.738 0.103 0.000 1.220 204 Q HN 0.451 nan 8.270 nan 0.000 0.439 205 C N 3.977 123.278 119.300 0.001 0.000 2.627 205 C HA 0.188 4.649 4.460 0.001 0.000 0.404 205 C C 1.703 176.526 174.990 -0.278 0.000 1.340 205 C CA -0.230 58.479 59.018 -0.514 0.000 1.758 205 C CB -1.323 25.905 27.740 -0.853 0.000 2.501 205 C HN 0.853 nan 8.230 nan 0.000 0.588 206 L N 4.089 125.173 121.223 -0.232 0.000 2.375 206 L HA 0.270 4.610 4.340 0.001 0.000 0.215 206 L C 1.130 177.945 176.870 -0.092 0.000 1.108 206 L CA 0.820 55.611 54.840 -0.082 0.000 0.830 206 L CB -0.334 41.750 42.059 0.042 0.000 0.959 206 L HN 0.671 nan 8.230 nan 0.000 0.457 207 K N -0.704 119.582 120.400 -0.189 0.000 2.622 207 K HA 0.186 4.507 4.320 0.001 0.000 0.273 207 K C -1.445 175.020 176.600 -0.226 0.000 0.957 207 K CA -0.286 55.916 56.287 -0.143 0.000 0.861 207 K CB 2.011 34.514 32.500 0.006 0.000 1.405 207 K HN -0.363 nan 8.250 nan 0.000 0.406 208 T N 4.166 118.605 114.554 -0.192 0.000 3.029 208 T HA 0.134 4.484 4.350 0.001 0.000 0.346 208 T C 1.094 175.692 174.700 -0.170 0.000 1.211 208 T CA -0.350 61.632 62.100 -0.196 0.000 1.009 208 T CB 0.487 69.254 68.868 -0.168 0.000 1.084 208 T HN 0.497 nan 8.240 nan 0.000 0.536 209 L N 4.190 125.294 121.223 -0.199 0.000 1.994 209 L HA 0.158 4.498 4.340 0.001 0.000 0.208 209 L C 0.335 176.927 176.870 -0.464 0.000 1.071 209 L CA 1.867 56.539 54.840 -0.281 0.000 0.745 209 L CB 0.040 41.915 42.059 -0.306 0.000 0.892 209 L HN 0.410 nan 8.230 nan 0.000 0.431 210 I N 1.242 121.537 120.570 -0.458 0.000 2.330 210 I HA 0.195 4.365 4.170 0.001 0.000 0.289 210 I C 0.479 176.473 176.117 -0.204 0.000 1.001 210 I CA -0.653 60.388 61.300 -0.431 0.000 1.193 210 I CB 0.684 38.422 38.000 -0.437 0.000 1.345 210 I HN 0.311 nan 8.210 nan 0.000 0.461 211 D N 3.488 123.805 120.400 -0.138 0.000 2.338 211 D HA -0.024 4.616 4.640 0.001 0.000 0.208 211 D C -0.141 176.135 176.300 -0.040 0.000 0.997 211 D CA 0.077 54.033 54.000 -0.074 0.000 0.880 211 D CB 0.181 40.949 40.800 -0.052 0.000 0.980 211 D HN 0.371 nan 8.370 nan 0.000 0.509 212 D N 1.639 122.023 120.400 -0.026 0.000 2.382 212 D HA 0.167 4.808 4.640 0.001 0.000 0.245 212 D C -0.276 176.013 176.300 -0.019 0.000 1.120 212 D CA 0.093 54.087 54.000 -0.010 0.000 0.890 212 D CB 1.061 41.867 40.800 0.011 0.000 1.201 212 D HN -0.070 nan 8.370 nan 0.000 0.433 213 D N 1.572 121.963 120.400 -0.014 0.000 2.349 213 D HA 0.270 4.910 4.640 0.001 0.000 0.232 213 D C -0.010 176.280 176.300 -0.016 0.000 1.071 213 D CA -0.125 53.866 54.000 -0.015 0.000 0.832 213 D CB 0.406 41.202 40.800 -0.007 0.000 1.086 213 D HN 0.236 nan 8.370 nan 0.000 0.504 214 N N 2.046 120.730 118.700 -0.027 0.000 4.249 214 N HA -0.084 4.656 4.740 0.001 0.000 0.328 214 N C -2.768 172.726 175.510 -0.027 0.000 2.186 214 N CA -0.340 52.691 53.050 -0.031 0.000 2.868 214 N CB 0.090 38.566 38.487 -0.019 0.000 0.335 214 N HN 0.168 nan 8.380 nan 0.000 0.668 215 P HA 0.369 nan 4.420 nan 0.000 0.276 215 P C -2.694 174.543 177.300 -0.104 0.000 1.244 215 P CA -1.143 61.921 63.100 -0.059 0.000 0.801 215 P CB 0.091 31.760 31.700 -0.051 0.000 1.006 216 P HA -0.024 nan 4.420 nan 0.000 0.262 216 P C -0.414 176.700 177.300 -0.310 0.000 1.182 216 P CA 0.461 63.374 63.100 -0.311 0.000 0.761 216 P CB 0.138 31.522 31.700 -0.528 0.000 0.795 217 V N 3.572 123.307 119.914 -0.298 0.000 2.368 217 V HA 0.066 4.187 4.120 0.001 0.000 0.266 217 V C 1.352 177.280 176.094 -0.277 0.000 1.045 217 V CA 0.407 62.577 62.300 -0.217 0.000 0.899 217 V CB 0.608 32.327 31.823 -0.174 0.000 1.006 217 V HN 0.653 nan 8.190 nan 0.000 0.470 218 S N 3.859 119.440 115.700 -0.198 0.000 2.548 218 S HA 0.287 4.758 4.470 0.001 0.000 0.215 218 S C -0.118 174.533 174.600 0.084 0.000 0.976 218 S CA -0.062 58.056 58.200 -0.137 0.000 0.908 218 S CB 0.005 63.143 63.200 -0.103 0.000 0.781 218 S HN 0.636 nan 8.310 nan 0.000 0.519 219 F N 0.884 120.766 119.950 -0.113 0.000 2.704 219 F HA 0.478 5.006 4.527 0.001 0.000 0.312 219 F C -1.879 173.886 175.800 -0.059 0.000 1.108 219 F CA -1.039 56.908 58.000 -0.087 0.000 1.005 219 F CB 1.307 40.246 39.000 -0.100 0.000 1.277 219 F HN 0.102 nan 8.300 nan 0.000 0.445 220 V N 2.258 121.590 119.914 -0.970 0.000 2.971 220 V HA 0.848 4.968 4.120 0.001 0.000 0.309 220 V C -1.444 174.136 176.094 -0.856 0.000 1.130 220 V CA -0.901 60.999 62.300 -0.667 0.000 0.964 220 V CB 1.871 33.472 31.823 -0.369 0.000 1.029 220 V HN 1.050 nan 8.190 nan 0.000 0.427 221 K N 2.059 122.203 120.400 -0.425 0.000 2.578 221 K HA 0.596 4.916 4.320 0.001 0.000 0.269 221 K C -1.991 174.673 176.600 0.106 0.000 0.941 221 K CA -0.663 55.483 56.287 -0.235 0.000 0.847 221 K CB 2.332 34.755 32.500 -0.129 0.000 1.397 221 K HN 0.605 nan 8.250 nan 0.000 0.422 222 F N 1.535 121.739 119.950 0.424 0.000 2.382 222 F HA 0.224 4.751 4.527 0.001 0.000 0.331 222 F C 1.043 177.019 175.800 0.294 0.000 1.121 222 F CA 0.240 58.457 58.000 0.362 0.000 1.183 222 F CB 1.401 40.588 39.000 0.310 0.000 1.207 222 F HN 0.512 nan 8.300 nan 0.000 0.555 223 S N 2.065 117.929 115.700 0.274 0.000 2.603 223 S HA 0.280 4.751 4.470 0.001 0.000 0.268 223 S C -2.023 172.496 174.600 -0.136 0.000 1.317 223 S CA -1.089 56.832 58.200 -0.465 0.000 1.012 223 S CB 1.169 64.094 63.200 -0.457 0.000 0.926 223 S HN 0.372 nan 8.310 nan 0.000 0.539 224 P HA -0.162 nan 4.420 nan 0.000 0.217 224 P C 0.684 177.969 177.300 -0.025 0.000 1.151 224 P CA 1.524 64.606 63.100 -0.030 0.000 0.849 224 P CB -0.269 31.413 31.700 -0.031 0.000 0.787 225 N N -1.739 116.922 118.700 -0.065 0.000 2.383 225 N HA 0.111 4.852 4.740 0.001 0.000 0.192 225 N C 1.196 176.656 175.510 -0.084 0.000 1.141 225 N CA 0.610 53.621 53.050 -0.065 0.000 0.851 225 N CB -1.223 37.221 38.487 -0.071 0.000 0.976 225 N HN 0.133 nan 8.380 nan 0.000 0.465 226 G N 1.180 109.947 108.800 -0.056 0.000 2.186 226 G HA2 -0.444 3.516 3.960 0.001 0.000 0.266 226 G HA3 -0.444 3.516 3.960 0.001 0.000 0.266 226 G C 0.932 175.824 174.900 -0.012 0.000 0.982 226 G CA 1.174 46.225 45.100 -0.082 0.000 0.670 226 G HN 0.709 nan 8.290 nan 0.000 0.533 227 K N -1.428 118.905 120.400 -0.112 0.000 2.284 227 K HA 0.274 4.595 4.320 0.001 0.000 0.198 227 K C 0.525 177.029 176.600 -0.159 0.000 1.048 227 K CA 0.343 56.502 56.287 -0.214 0.000 0.987 227 K CB 0.354 32.530 32.500 -0.539 0.000 0.800 227 K HN 0.354 nan 8.250 nan 0.000 0.486 228 Y N 0.762 121.232 120.300 0.283 0.000 2.587 228 Y HA 0.544 5.094 4.550 0.001 0.000 0.337 228 Y C -0.136 175.984 175.900 0.366 0.000 1.065 228 Y CA -1.624 56.672 58.100 0.327 0.000 1.126 228 Y CB 1.391 40.025 38.460 0.290 0.000 1.279 228 Y HN -0.170 nan 8.280 nan 0.000 0.489 229 I N 2.459 123.351 120.570 0.538 0.000 2.499 229 I HA 0.235 4.406 4.170 0.001 0.000 0.288 229 I C -1.487 174.873 176.117 0.406 0.000 1.048 229 I CA -0.883 60.597 61.300 0.301 0.000 1.062 229 I CB 1.915 39.937 38.000 0.037 0.000 1.238 229 I HN 0.301 nan 8.210 nan 0.000 0.426 230 L N 7.406 128.846 121.223 0.361 0.000 2.264 230 L HA 0.779 5.119 4.340 0.001 0.000 0.289 230 L C -0.258 176.703 176.870 0.151 0.000 1.044 230 L CA 0.074 55.056 54.840 0.238 0.000 0.807 230 L CB 0.965 43.024 42.059 -0.001 0.000 1.192 230 L HN 0.659 nan 8.230 nan 0.000 0.425 231 A N 4.567 127.509 122.820 0.204 0.000 2.371 231 A HA 0.936 5.257 4.320 0.001 0.000 0.311 231 A C -0.899 176.782 177.584 0.161 0.000 1.068 231 A CA -0.175 51.946 52.037 0.140 0.000 0.744 231 A CB 1.392 20.458 19.000 0.111 0.000 1.239 231 A HN 1.031 nan 8.150 nan 0.000 0.435 232 A N 1.641 124.549 122.820 0.146 0.000 2.331 232 A HA 0.840 5.161 4.320 0.001 0.000 0.320 232 A C 0.159 177.776 177.584 0.054 0.000 1.138 232 A CA -0.074 52.038 52.037 0.126 0.000 0.790 232 A CB 0.708 19.809 19.000 0.167 0.000 1.206 232 A HN 1.450 nan 8.150 nan 0.000 0.470 233 T N -0.010 114.563 114.554 0.032 0.000 2.912 233 T HA 0.555 4.905 4.350 0.001 0.000 0.288 233 T C 0.126 174.795 174.700 -0.052 0.000 1.030 233 T CA -0.686 61.395 62.100 -0.031 0.000 1.020 233 T CB 0.998 69.860 68.868 -0.011 0.000 1.056 233 T HN 0.394 nan 8.240 nan 0.000 0.480 234 L N 2.405 123.567 121.223 -0.103 0.000 2.912 234 L HA 0.207 4.548 4.340 0.001 0.000 0.246 234 L C 0.322 177.147 176.870 -0.076 0.000 1.371 234 L CA 0.017 54.800 54.840 -0.095 0.000 1.196 234 L CB -0.889 41.090 42.059 -0.133 0.000 1.596 234 L HN 0.788 nan 8.230 nan 0.000 0.429 235 D N -1.755 118.604 120.400 -0.068 0.000 2.837 235 D HA 0.027 4.667 4.640 0.001 0.000 0.340 235 D C 0.031 176.280 176.300 -0.086 0.000 1.451 235 D CA -0.724 53.238 54.000 -0.063 0.000 0.798 235 D CB -0.470 40.304 40.800 -0.042 0.000 1.169 235 D HN 0.217 nan 8.370 nan 0.000 0.449 236 N N -0.574 118.041 118.700 -0.141 0.000 2.740 236 N HA -0.157 4.584 4.740 0.001 0.000 0.248 236 N C -1.057 174.346 175.510 -0.177 0.000 1.062 236 N CA 1.281 54.157 53.050 -0.290 0.000 0.704 236 N CB -1.450 36.884 38.487 -0.254 0.000 0.968 236 N HN 0.333 nan 8.380 nan 0.000 0.547 237 T N 0.411 114.948 114.554 -0.029 0.000 2.916 237 T HA 0.579 4.930 4.350 0.001 0.000 0.298 237 T C -0.448 174.307 174.700 0.092 0.000 1.031 237 T CA -0.619 61.517 62.100 0.059 0.000 0.993 237 T CB 1.999 70.871 68.868 0.006 0.000 1.045 237 T HN 0.085 nan 8.240 nan 0.000 0.454 238 L N 2.882 124.135 121.223 0.050 0.000 2.346 238 L HA 0.644 4.984 4.340 0.001 0.000 0.276 238 L C -0.251 176.631 176.870 0.019 0.000 1.006 238 L CA -0.753 54.092 54.840 0.009 0.000 0.817 238 L CB 1.686 43.631 42.059 -0.191 0.000 1.272 238 L HN 0.424 nan 8.230 nan 0.000 0.421 239 K N 3.202 123.653 120.400 0.085 0.000 2.464 239 K HA 0.512 4.832 4.320 0.001 0.000 0.253 239 K C -1.563 175.096 176.600 0.098 0.000 0.933 239 K CA -0.846 55.434 56.287 -0.012 0.000 0.801 239 K CB 2.884 35.356 32.500 -0.048 0.000 1.271 239 K HN 0.211 nan 8.250 nan 0.000 0.430 240 L N 3.372 124.572 121.223 -0.038 0.000 2.265 240 L HA 0.464 4.804 4.340 0.001 0.000 0.289 240 L C -1.724 175.130 176.870 -0.026 0.000 1.033 240 L CA -0.089 54.813 54.840 0.105 0.000 0.814 240 L CB 0.221 42.341 42.059 0.101 0.000 1.203 240 L HN 0.502 nan 8.230 nan 0.000 0.423 241 W N 3.449 124.835 121.300 0.144 0.000 2.551 241 W HA 0.354 5.015 4.660 0.001 0.000 0.330 241 W C 0.039 176.737 176.519 0.298 0.000 1.063 241 W CA -0.508 56.931 57.345 0.157 0.000 1.222 241 W CB 0.990 30.526 29.460 0.127 0.000 1.349 241 W HN 0.442 nan 8.180 nan 0.000 0.536 242 D N 2.442 123.136 120.400 0.491 0.000 2.393 242 D HA -0.067 4.574 4.640 0.001 0.000 0.232 242 D C 0.808 177.344 176.300 0.394 0.000 1.192 242 D CA -0.190 54.108 54.000 0.496 0.000 0.882 242 D CB 0.455 41.459 40.800 0.341 0.000 1.038 242 D HN 0.474 nan 8.370 nan 0.000 0.499 243 Y N 4.297 124.773 120.300 0.294 0.000 2.069 243 Y HA -0.339 4.211 4.550 0.000 0.000 0.278 243 Y C 2.322 178.306 175.900 0.140 0.000 1.175 243 Y CA 2.617 60.840 58.100 0.205 0.000 1.134 243 Y CB -0.665 37.936 38.460 0.235 0.000 0.965 243 Y HN 0.462 nan 8.280 nan 0.000 0.498 244 S N -0.116 115.394 115.700 -0.318 0.000 2.368 244 S HA -0.181 4.289 4.470 0.001 0.000 0.225 244 S C 1.891 176.368 174.600 -0.205 0.000 1.030 244 S CA 1.432 59.394 58.200 -0.397 0.000 0.999 244 S CB -0.408 62.695 63.200 -0.162 0.000 0.844 244 S HN 0.480 nan 8.310 nan 0.000 0.459 245 K N 0.814 121.184 120.400 -0.050 0.000 2.305 245 K HA 0.187 4.507 4.320 0.001 0.000 0.199 245 K C 1.563 178.188 176.600 0.042 0.000 1.047 245 K CA 0.735 57.026 56.287 0.006 0.000 0.976 245 K CB -0.855 31.679 32.500 0.056 0.000 0.765 245 K HN 0.674 nan 8.250 nan 0.000 0.474 246 G N 2.383 111.237 108.800 0.089 0.000 2.176 246 G HA2 -0.273 3.687 3.960 0.001 0.000 0.252 246 G HA3 -0.273 3.687 3.960 0.001 0.000 0.252 246 G C -0.275 174.826 174.900 0.335 0.000 1.024 246 G CA 0.373 45.572 45.100 0.165 0.000 0.755 246 G HN 0.273 nan 8.290 nan 0.000 0.507 247 K N -0.970 119.632 120.400 0.336 0.000 2.375 247 K HA 0.525 4.845 4.320 0.001 0.000 0.249 247 K C -0.062 176.552 176.600 0.024 0.000 0.942 247 K CA -0.751 55.677 56.287 0.234 0.000 0.806 247 K CB 2.333 34.883 32.500 0.084 0.000 1.227 247 K HN 0.220 nan 8.250 nan 0.000 0.430 248 C N 4.153 123.157 119.300 -0.494 0.000 2.566 248 C HA 0.236 4.697 4.460 0.001 0.000 0.393 248 C C 1.576 176.296 174.990 -0.450 0.000 1.309 248 C CA -0.321 58.136 59.018 -0.937 0.000 1.801 248 C CB -1.353 25.596 27.740 -1.318 0.000 2.493 248 C HN 0.802 nan 8.230 nan 0.000 0.575 249 L N 4.302 125.310 121.223 -0.359 0.000 2.362 249 L HA 0.287 4.627 4.340 0.001 0.000 0.204 249 L C 0.901 177.600 176.870 -0.286 0.000 1.060 249 L CA 0.735 55.432 54.840 -0.239 0.000 0.827 249 L CB -0.418 41.541 42.059 -0.167 0.000 1.027 249 L HN 0.560 nan 8.230 nan 0.000 0.474 250 K N 0.168 120.347 120.400 -0.368 0.000 2.477 250 K HA 0.555 4.876 4.320 0.001 0.000 0.255 250 K C -1.059 175.136 176.600 -0.674 0.000 0.952 250 K CA -0.348 55.635 56.287 -0.506 0.000 0.826 250 K CB 2.515 34.702 32.500 -0.521 0.000 1.331 250 K HN -0.262 nan 8.250 nan 0.000 0.437 251 T N 1.562 115.645 114.554 -0.786 0.000 2.861 251 T HA 0.588 4.939 4.350 0.001 0.000 0.287 251 T C -1.336 172.841 174.700 -0.871 0.000 1.003 251 T CA -0.542 61.168 62.100 -0.650 0.000 0.977 251 T CB 0.559 69.211 68.868 -0.360 0.000 0.996 251 T HN 0.283 nan 8.240 nan 0.000 0.448 252 Y N 1.611 121.688 120.300 -0.372 0.000 2.361 252 Y HA 0.625 5.175 4.550 0.001 0.000 0.337 252 Y C 0.794 176.459 175.900 -0.392 0.000 0.965 252 Y CA -0.871 56.833 58.100 -0.660 0.000 1.091 252 Y CB 2.002 39.639 38.460 -1.373 0.000 1.182 252 Y HN 0.782 nan 8.280 nan 0.000 0.450 253 T N -1.823 112.800 114.554 0.114 0.000 2.778 253 T HA 0.751 5.101 4.350 0.001 0.000 0.293 253 T C 0.542 175.594 174.700 0.586 0.000 1.144 253 T CA -0.396 61.904 62.100 0.333 0.000 1.010 253 T CB 1.698 70.654 68.868 0.146 0.000 1.325 253 T HN 1.152 nan 8.240 nan 0.000 0.515 254 G N 0.447 109.473 108.800 0.377 0.000 2.284 254 G HA2 -0.072 3.888 3.960 0.001 0.000 0.201 254 G HA3 -0.072 3.888 3.960 0.001 0.000 0.201 254 G C 0.147 175.098 174.900 0.084 0.000 0.998 254 G CA 0.239 45.511 45.100 0.287 0.000 0.651 254 G HN 1.428 nan 8.290 nan 0.000 0.489 255 H N 0.663 119.561 119.070 -0.287 0.000 2.523 255 H HA 0.799 5.355 4.556 0.001 0.000 0.345 255 H C -0.455 174.713 175.328 -0.267 0.000 1.261 255 H CA -0.563 55.002 56.048 -0.805 0.000 1.343 255 H CB 0.835 29.999 29.762 -0.997 0.000 1.650 255 H HN 0.191 nan 8.280 nan 0.000 0.591 256 K N 0.910 121.117 120.400 -0.322 0.000 2.235 256 K HA 0.266 4.586 4.320 0.001 0.000 0.266 256 K C -0.775 175.711 176.600 -0.189 0.000 0.980 256 K CA -0.619 55.532 56.287 -0.227 0.000 0.849 256 K CB 0.821 33.286 32.500 -0.058 0.000 1.098 256 K HN 0.575 nan 8.250 nan 0.000 0.445 257 N N 2.605 121.178 118.700 -0.212 0.000 2.875 257 N HA 0.069 4.809 4.740 0.001 0.000 0.253 257 N C -1.018 174.448 175.510 -0.073 0.000 1.296 257 N CA -0.063 52.937 53.050 -0.084 0.000 0.816 257 N CB 0.837 39.290 38.487 -0.057 0.000 1.504 257 N HN 0.667 nan 8.380 nan 0.000 0.582 258 E N 1.049 121.229 120.200 -0.033 0.000 2.665 258 E HA 0.232 4.582 4.350 0.001 0.000 0.225 258 E C 0.371 176.938 176.600 -0.055 0.000 0.922 258 E CA 0.185 56.556 56.400 -0.049 0.000 1.242 258 E CB 0.900 30.573 29.700 -0.046 0.000 1.197 258 E HN 0.407 nan 8.360 nan 0.000 0.581 259 K N -0.472 119.894 120.400 -0.056 0.000 2.380 259 K HA 0.181 4.501 4.320 0.001 0.000 0.200 259 K C -0.068 176.327 176.600 -0.342 0.000 1.201 259 K CA 0.384 56.533 56.287 -0.231 0.000 0.916 259 K CB 0.766 33.045 32.500 -0.368 0.000 1.187 259 K HN -0.099 nan 8.250 nan 0.000 0.498 260 Y N -0.078 120.263 120.300 0.068 0.000 2.528 260 Y HA 0.266 4.816 4.550 0.001 0.000 0.335 260 Y C -0.030 175.922 175.900 0.087 0.000 1.093 260 Y CA -1.419 56.742 58.100 0.102 0.000 1.134 260 Y CB 1.154 39.660 38.460 0.078 0.000 1.253 260 Y HN -0.114 nan 8.280 nan 0.000 0.478 261 C N 4.117 123.609 119.300 0.320 0.000 2.218 261 C HA 0.394 4.854 4.460 0.001 0.000 0.353 261 C C 0.334 175.340 174.990 0.025 0.000 1.070 261 C CA -0.881 58.256 59.018 0.199 0.000 1.497 261 C CB -2.631 25.354 27.740 0.407 0.000 1.951 261 C HN 0.454 nan 8.230 nan 0.000 0.493 262 I N 3.108 123.669 120.570 -0.016 0.000 2.428 262 I HA 0.267 4.438 4.170 0.001 0.000 0.289 262 I C 0.137 176.009 176.117 -0.410 0.000 1.019 262 I CA -0.138 61.099 61.300 -0.105 0.000 1.351 262 I CB 0.668 38.675 38.000 0.011 0.000 1.412 262 I HN 0.386 nan 8.210 nan 0.000 0.513 263 F N 4.483 124.161 119.950 -0.452 0.000 2.484 263 F HA 0.430 4.957 4.527 0.000 0.000 0.360 263 F C 0.757 176.117 175.800 -0.733 0.000 1.101 263 F CA 0.063 57.496 58.000 -0.945 0.000 1.251 263 F CB 0.751 39.461 39.000 -0.483 0.000 1.132 263 F HN 0.447 nan 8.300 nan 0.000 0.570 264 A N 4.046 126.396 122.820 -0.784 0.000 2.380 264 A HA 0.763 5.083 4.320 0.001 0.000 0.315 264 A C -0.835 176.741 177.584 -0.014 0.000 1.101 264 A CA -0.799 51.105 52.037 -0.221 0.000 0.771 264 A CB 1.311 20.248 19.000 -0.104 0.000 1.287 264 A HN 0.777 nan 8.150 nan 0.000 0.436 265 N N -0.322 118.367 118.700 -0.018 0.000 2.525 265 N HA 0.535 5.275 4.740 0.001 0.000 0.270 265 N C -1.860 173.624 175.510 -0.045 0.000 1.321 265 N CA -0.289 52.800 53.050 0.065 0.000 0.797 265 N CB 1.536 40.109 38.487 0.144 0.000 1.529 265 N HN 0.455 nan 8.380 nan 0.000 0.491 266 F N 0.572 120.624 119.950 0.170 0.000 2.420 266 F HA 0.313 4.841 4.527 0.001 0.000 0.342 266 F C 0.929 176.832 175.800 0.172 0.000 1.113 266 F CA -0.402 57.692 58.000 0.157 0.000 1.059 266 F CB 1.633 40.734 39.000 0.168 0.000 1.128 266 F HN 0.189 nan 8.300 nan 0.000 0.475 267 S N 2.601 118.513 115.700 0.353 0.000 2.456 267 S HA 0.552 5.023 4.470 0.001 0.000 0.316 267 S C 0.035 174.759 174.600 0.206 0.000 1.089 267 S CA -0.558 57.835 58.200 0.321 0.000 1.101 267 S CB 0.842 64.323 63.200 0.469 0.000 0.995 267 S HN 0.586 nan 8.310 nan 0.000 0.468 268 V N 2.532 122.548 119.914 0.171 0.000 3.276 268 V HA 0.274 4.394 4.120 0.001 0.000 0.319 268 V C 1.269 177.404 176.094 0.067 0.000 1.476 268 V CA 0.395 62.742 62.300 0.079 0.000 1.097 268 V CB -0.527 31.347 31.823 0.086 0.000 0.988 268 V HN 0.819 nan 8.190 nan 0.000 0.473 269 T N -2.748 111.876 114.554 0.116 0.000 3.067 269 T HA 0.433 4.783 4.350 0.001 0.000 0.261 269 T C 1.181 175.928 174.700 0.078 0.000 1.110 269 T CA 1.274 63.438 62.100 0.107 0.000 1.113 269 T CB 0.475 69.434 68.868 0.152 0.000 0.917 269 T HN 0.814 nan 8.240 nan 0.000 0.499 270 G N 0.655 109.497 108.800 0.070 0.000 3.193 270 G HA2 0.562 4.523 3.960 0.001 0.000 0.186 270 G HA3 0.562 4.523 3.960 0.001 0.000 0.186 270 G C 0.255 175.086 174.900 -0.115 0.000 1.536 270 G CA -0.143 44.983 45.100 0.043 0.000 0.943 270 G HN 0.540 nan 8.290 nan 0.000 0.781 271 G N 0.614 109.262 108.800 -0.252 0.000 2.476 271 G HA2 0.469 4.430 3.960 0.001 0.000 0.269 271 G HA3 0.469 4.430 3.960 0.001 0.000 0.269 271 G C -0.368 173.725 174.900 -1.345 0.000 1.195 271 G CA -0.423 44.129 45.100 -0.913 0.000 0.843 271 G HN 0.223 nan 8.290 nan 0.000 0.545 272 K N 1.567 121.412 120.400 -0.925 0.000 2.278 272 K HA 0.119 4.440 4.320 0.001 0.000 0.289 272 K C -0.798 175.541 176.600 -0.435 0.000 1.080 272 K CA 0.243 56.235 56.287 -0.491 0.000 0.934 272 K CB 0.508 32.895 32.500 -0.188 0.000 1.093 272 K HN 0.531 nan 8.250 nan 0.000 0.459 273 W N 2.514 123.898 121.300 0.141 0.000 2.804 273 W HA 0.519 5.179 4.660 0.001 0.000 0.352 273 W C 0.030 176.575 176.519 0.044 0.000 1.153 273 W CA -1.198 56.208 57.345 0.102 0.000 1.119 273 W CB 0.790 30.311 29.460 0.102 0.000 1.448 273 W HN 0.095 nan 8.180 nan 0.000 0.600 274 I N 2.262 122.982 120.570 0.250 0.000 2.406 274 I HA 0.398 4.568 4.170 0.001 0.000 0.290 274 I C -0.624 175.596 176.117 0.171 0.000 0.999 274 I CA -1.055 60.225 61.300 -0.033 0.000 1.124 274 I CB 1.130 38.812 38.000 -0.531 0.000 1.289 274 I HN 0.132 nan 8.210 nan 0.000 0.441 275 V N 4.950 124.912 119.914 0.080 0.000 2.628 275 V HA 0.741 4.861 4.120 0.001 0.000 0.306 275 V C -0.052 176.077 176.094 0.059 0.000 1.045 275 V CA -0.414 61.923 62.300 0.062 0.000 0.905 275 V CB 2.119 33.944 31.823 0.003 0.000 0.997 275 V HN 0.864 nan 8.190 nan 0.000 0.436 276 S N 1.920 117.664 115.700 0.074 0.000 2.552 276 S HA 0.731 5.202 4.470 0.001 0.000 0.272 276 S C -0.105 174.523 174.600 0.047 0.000 1.150 276 S CA 0.080 58.314 58.200 0.057 0.000 0.849 276 S CB 1.711 64.971 63.200 0.101 0.000 1.113 276 S HN 1.175 nan 8.310 nan 0.000 0.458 277 G N 0.972 109.794 108.800 0.037 0.000 2.563 277 G HA2 0.629 4.589 3.960 0.001 0.000 0.283 277 G HA3 0.629 4.589 3.960 0.001 0.000 0.283 277 G C -0.403 174.573 174.900 0.125 0.000 1.309 277 G CA -0.086 45.044 45.100 0.051 0.000 1.022 277 G HN 1.017 nan 8.290 nan 0.000 0.501 278 S N -2.271 113.501 115.700 0.120 0.000 2.567 278 S HA 0.264 4.735 4.470 0.001 0.000 0.270 278 S C 0.109 174.765 174.600 0.094 0.000 1.152 278 S CA -0.513 57.772 58.200 0.143 0.000 0.835 278 S CB 1.653 64.974 63.200 0.203 0.000 1.115 278 S HN 0.571 nan 8.310 nan 0.000 0.459 279 E N 0.627 120.878 120.200 0.085 0.000 2.502 279 E HA 0.001 4.352 4.350 0.001 0.000 0.194 279 E C -0.123 176.524 176.600 0.078 0.000 1.062 279 E CA 0.570 57.021 56.400 0.084 0.000 0.867 279 E CB 0.060 29.836 29.700 0.126 0.000 0.888 279 E HN 0.595 nan 8.360 nan 0.000 0.510 280 D N -0.633 119.827 120.400 0.100 0.000 2.491 280 D HA 0.013 4.654 4.640 0.001 0.000 0.228 280 D C -0.319 176.043 176.300 0.104 0.000 1.183 280 D CA -0.457 53.606 54.000 0.105 0.000 0.827 280 D CB -0.177 40.702 40.800 0.132 0.000 0.989 280 D HN -0.156 nan 8.370 nan 0.000 0.494 281 N N -0.654 118.098 118.700 0.088 0.000 2.741 281 N HA -0.192 4.548 4.740 0.001 0.000 0.251 281 N C -0.566 175.008 175.510 0.105 0.000 1.112 281 N CA 0.920 54.022 53.050 0.086 0.000 0.750 281 N CB -1.545 36.992 38.487 0.083 0.000 1.119 281 N HN 0.489 nan 8.380 nan 0.000 0.561 282 M N -0.614 119.050 119.600 0.106 0.000 2.690 282 M HA 0.499 4.979 4.480 0.001 0.000 0.302 282 M C -0.251 176.062 176.300 0.022 0.000 1.234 282 M CA -0.967 54.342 55.300 0.015 0.000 0.853 282 M CB 2.697 35.223 32.600 -0.124 0.000 1.748 282 M HN -0.243 nan 8.290 nan 0.000 0.469 283 V N 1.763 121.568 119.914 -0.181 0.000 2.370 283 V HA 0.332 4.453 4.120 0.001 0.000 0.279 283 V C -1.221 174.672 176.094 -0.335 0.000 1.029 283 V CA -0.473 61.700 62.300 -0.212 0.000 0.870 283 V CB 0.794 32.361 31.823 -0.426 0.000 0.984 283 V HN 0.535 nan 8.190 nan 0.000 0.451 284 Y N 4.869 124.931 120.300 -0.396 0.000 2.361 284 Y HA 0.660 5.211 4.550 0.001 0.000 0.332 284 Y C 0.277 175.754 175.900 -0.706 0.000 1.101 284 Y CA -0.826 56.868 58.100 -0.676 0.000 1.137 284 Y CB 1.528 39.397 38.460 -0.985 0.000 1.207 284 Y HN 0.420 nan 8.280 nan 0.000 0.463 285 I N 2.888 123.063 120.570 -0.659 0.000 2.499 285 I HA 0.288 4.458 4.170 0.001 0.000 0.288 285 I C -1.109 174.784 176.117 -0.373 0.000 1.048 285 I CA -0.765 60.293 61.300 -0.404 0.000 1.062 285 I CB 1.672 39.399 38.000 -0.454 0.000 1.238 285 I HN 0.427 nan 8.210 nan 0.000 0.426 286 W N 3.955 125.225 121.300 -0.049 0.000 2.761 286 W HA 0.312 4.972 4.660 0.001 0.000 0.340 286 W C -0.064 176.589 176.519 0.223 0.000 1.072 286 W CA -0.625 56.748 57.345 0.046 0.000 1.215 286 W CB 1.812 31.265 29.460 -0.012 0.000 1.420 286 W HN 0.446 nan 8.180 nan 0.000 0.519 287 N N 2.869 121.901 118.700 0.554 0.000 2.452 287 N HA -0.012 4.729 4.740 0.001 0.000 0.266 287 N C 0.701 176.475 175.510 0.441 0.000 1.175 287 N CA 0.135 53.533 53.050 0.581 0.000 0.945 287 N CB 1.228 39.981 38.487 0.443 0.000 1.063 287 N HN 0.560 nan 8.380 nan 0.000 0.472 288 L N 3.537 124.951 121.223 0.318 0.000 2.042 288 L HA -0.214 4.126 4.340 0.001 0.000 0.210 288 L C 2.137 179.192 176.870 0.308 0.000 1.076 288 L CA 1.356 56.358 54.840 0.270 0.000 0.749 288 L CB -0.038 42.123 42.059 0.170 0.000 0.893 288 L HN 0.608 nan 8.230 nan 0.000 0.432 289 Q N -0.713 119.204 119.800 0.195 0.000 1.994 289 Q HA -0.154 4.186 4.340 0.001 0.000 0.198 289 Q C 2.303 178.376 176.000 0.123 0.000 0.976 289 Q CA 2.274 58.152 55.803 0.125 0.000 0.828 289 Q CB -0.912 27.875 28.738 0.082 0.000 0.894 289 Q HN 0.640 nan 8.270 nan 0.000 0.432 290 T N -1.723 112.924 114.554 0.156 0.000 2.995 290 T HA -0.037 4.314 4.350 0.001 0.000 0.269 290 T C 0.672 175.466 174.700 0.157 0.000 1.091 290 T CA 1.065 63.246 62.100 0.135 0.000 1.128 290 T CB 0.046 69.002 68.868 0.147 0.000 0.891 290 T HN 0.401 nan 8.240 nan 0.000 0.492 291 K N 0.143 120.707 120.400 0.273 0.000 3.500 291 K HA -0.173 4.147 4.320 0.001 0.000 0.313 291 K C 0.087 176.953 176.600 0.443 0.000 1.338 291 K CA 1.068 57.553 56.287 0.330 0.000 0.963 291 K CB -1.647 30.836 32.500 -0.029 0.000 1.267 291 K HN 0.769 nan 8.250 nan 0.000 0.448 292 E N 1.399 121.820 120.200 0.369 0.000 2.331 292 E HA 0.259 4.609 4.350 0.001 0.000 0.272 292 E C -0.246 176.547 176.600 0.321 0.000 1.036 292 E CA -0.473 56.116 56.400 0.315 0.000 0.864 292 E CB 0.676 30.489 29.700 0.188 0.000 1.035 292 E HN 0.134 nan 8.360 nan 0.000 0.408 293 I N 5.151 125.824 120.570 0.172 0.000 2.517 293 I HA -0.056 4.114 4.170 0.001 0.000 0.285 293 I C 1.181 177.220 176.117 -0.130 0.000 1.106 293 I CA -0.104 61.101 61.300 -0.159 0.000 1.402 293 I CB 0.830 38.693 38.000 -0.228 0.000 1.399 293 I HN 0.524 nan 8.210 nan 0.000 0.535 294 V N 2.262 122.053 119.914 -0.204 0.000 3.644 294 V HA 0.276 4.396 4.120 0.001 0.000 0.267 294 V C 0.277 176.186 176.094 -0.309 0.000 1.277 294 V CA 0.217 62.387 62.300 -0.218 0.000 1.096 294 V CB -0.189 31.473 31.823 -0.268 0.000 0.828 294 V HN 0.908 nan 8.190 nan 0.000 0.446 295 Q N 0.395 119.964 119.800 -0.386 0.000 2.686 295 Q HA 0.404 4.745 4.340 0.001 0.000 0.266 295 Q C -2.080 173.613 176.000 -0.512 0.000 0.965 295 Q CA -0.606 54.963 55.803 -0.390 0.000 0.894 295 Q CB 1.823 30.346 28.738 -0.359 0.000 1.583 295 Q HN 0.449 nan 8.270 nan 0.000 0.405 296 K N 3.861 123.959 120.400 -0.502 0.000 2.507 296 K HA 0.448 4.769 4.320 0.001 0.000 0.252 296 K C -0.916 175.380 176.600 -0.506 0.000 0.943 296 K CA -0.640 55.258 56.287 -0.649 0.000 0.808 296 K CB 1.540 33.596 32.500 -0.739 0.000 1.142 296 K HN 0.529 nan 8.250 nan 0.000 0.426 297 L N 3.522 124.394 121.223 -0.585 0.000 2.278 297 L HA 0.278 4.619 4.340 0.001 0.000 0.287 297 L C 0.244 176.863 176.870 -0.419 0.000 1.072 297 L CA -0.433 54.011 54.840 -0.660 0.000 0.819 297 L CB 0.457 41.720 42.059 -1.326 0.000 1.176 297 L HN 0.423 nan 8.230 nan 0.000 0.435 298 Q N 1.656 121.348 119.800 -0.180 0.000 2.235 298 Q HA 0.615 4.955 4.340 0.001 0.000 0.256 298 Q C 0.606 176.710 176.000 0.174 0.000 0.951 298 Q CA 0.080 55.875 55.803 -0.013 0.000 0.890 298 Q CB 2.327 31.048 28.738 -0.028 0.000 1.279 298 Q HN 0.899 nan 8.270 nan 0.000 0.444 299 G N 0.359 109.238 108.800 0.131 0.000 4.003 299 G HA2 -0.119 3.841 3.960 0.001 0.000 0.204 299 G HA3 -0.119 3.841 3.960 0.001 0.000 0.204 299 G C -0.146 174.758 174.900 0.008 0.000 1.077 299 G CA -0.571 44.577 45.100 0.079 0.000 0.872 299 G HN 0.580 nan 8.290 nan 0.000 0.350 300 H N 1.631 120.789 119.070 0.146 0.000 2.771 300 H HA 0.372 4.929 4.556 0.001 0.000 0.364 300 H C 1.211 176.567 175.328 0.047 0.000 1.133 300 H CA 1.428 57.527 56.048 0.086 0.000 1.423 300 H CB 1.417 31.233 29.762 0.089 0.000 1.425 300 H HN 0.337 nan 8.280 nan 0.000 0.606 301 T N -1.202 113.458 114.554 0.178 0.000 3.174 301 T HA 0.175 4.525 4.350 0.001 0.000 0.269 301 T C 0.150 174.891 174.700 0.069 0.000 1.017 301 T CA -0.446 61.711 62.100 0.095 0.000 0.899 301 T CB 0.387 69.294 68.868 0.064 0.000 1.077 301 T HN 0.429 nan 8.240 nan 0.000 0.552 302 D N -0.048 120.392 120.400 0.066 0.000 2.665 302 D HA 0.301 4.941 4.640 0.001 0.000 0.287 302 D C -0.723 175.554 176.300 -0.039 0.000 1.266 302 D CA -0.660 53.342 54.000 0.003 0.000 0.830 302 D CB 2.197 42.981 40.800 -0.027 0.000 1.356 302 D HN -0.072 nan 8.370 nan 0.000 0.437 303 V N 1.091 120.951 119.914 -0.090 0.000 2.681 303 V HA -0.004 4.116 4.120 0.001 0.000 0.306 303 V C 0.394 176.383 176.094 -0.176 0.000 1.077 303 V CA 0.178 62.399 62.300 -0.132 0.000 1.224 303 V CB 0.680 32.334 31.823 -0.282 0.000 0.879 303 V HN 0.296 nan 8.190 nan 0.000 0.494 304 V N 7.539 127.379 119.914 -0.123 0.000 2.322 304 V HA 0.136 4.256 4.120 0.001 0.000 0.258 304 V C 0.944 176.974 176.094 -0.106 0.000 1.074 304 V CA 0.042 62.243 62.300 -0.166 0.000 0.909 304 V CB 0.619 32.389 31.823 -0.088 0.000 1.090 304 V HN 0.829 nan 8.190 nan 0.000 0.486 305 I N 3.804 124.293 120.570 -0.135 0.000 2.617 305 I HA 0.063 4.233 4.170 0.001 0.000 0.256 305 I C 1.077 177.235 176.117 0.069 0.000 1.167 305 I CA 1.148 62.411 61.300 -0.062 0.000 1.469 305 I CB 0.431 38.369 38.000 -0.102 0.000 1.098 305 I HN 0.586 nan 8.210 nan 0.000 0.436 306 S N -1.011 114.704 115.700 0.025 0.000 2.540 306 S HA 0.711 5.181 4.470 0.001 0.000 0.275 306 S C -0.489 174.086 174.600 -0.042 0.000 1.123 306 S CA -0.127 58.109 58.200 0.059 0.000 0.907 306 S CB 1.001 64.169 63.200 -0.054 0.000 1.081 306 S HN 0.322 nan 8.310 nan 0.000 0.476 307 T N 0.750 115.278 114.554 -0.043 0.000 2.903 307 T HA 0.912 5.263 4.350 0.001 0.000 0.299 307 T C -0.663 174.017 174.700 -0.032 0.000 1.093 307 T CA -0.708 61.375 62.100 -0.028 0.000 1.002 307 T CB 1.472 70.328 68.868 -0.020 0.000 1.127 307 T HN 1.245 nan 8.240 nan 0.000 0.488 308 A N 0.622 123.462 122.820 0.033 0.000 2.549 308 A HA 0.720 5.040 4.320 0.001 0.000 0.297 308 A C -0.753 177.037 177.584 0.343 0.000 1.061 308 A CA -0.889 51.222 52.037 0.122 0.000 0.690 308 A CB 1.194 20.180 19.000 -0.023 0.000 1.287 308 A HN 1.103 nan 8.150 nan 0.000 0.402 309 C N 2.102 121.636 119.300 0.390 0.000 2.351 309 C HA 0.536 4.997 4.460 0.001 0.000 0.326 309 C C 0.444 175.624 174.990 0.316 0.000 1.272 309 C CA -0.561 58.681 59.018 0.374 0.000 1.650 309 C CB 0.317 28.222 27.740 0.276 0.000 2.257 309 C HN 0.927 nan 8.230 nan 0.000 0.505 310 H N 5.485 124.501 119.070 -0.090 0.000 2.972 310 H HA 0.028 4.585 4.556 0.001 0.000 0.343 310 H C -1.251 173.982 175.328 -0.157 0.000 1.054 310 H CA -0.193 55.496 56.048 -0.598 0.000 1.412 310 H CB 1.317 30.677 29.762 -0.671 0.000 1.385 310 H HN 0.487 nan 8.280 nan 0.000 0.600 311 P HA -0.086 nan 4.420 nan 0.000 0.226 311 P C 0.859 178.193 177.300 0.058 0.000 1.153 311 P CA 1.550 64.579 63.100 -0.118 0.000 0.777 311 P CB 0.433 32.013 31.700 -0.199 0.000 0.794 312 T N -6.396 108.331 114.554 0.287 0.000 3.051 312 T HA 0.175 4.526 4.350 0.001 0.000 0.254 312 T C 0.626 175.440 174.700 0.189 0.000 0.916 312 T CA -0.190 62.047 62.100 0.229 0.000 0.894 312 T CB 0.192 69.171 68.868 0.185 0.000 1.251 312 T HN -0.147 nan 8.240 nan 0.000 0.517 313 E N 2.349 122.675 120.200 0.210 0.000 2.232 313 E HA 0.451 4.802 4.350 0.001 0.000 0.265 313 E C -0.663 175.982 176.600 0.076 0.000 1.001 313 E CA -0.822 55.554 56.400 -0.039 0.000 0.870 313 E CB 0.661 30.157 29.700 -0.341 0.000 1.175 313 E HN 0.171 nan 8.360 nan 0.000 0.407 314 N N 1.481 120.225 118.700 0.073 0.000 3.245 314 N HA 0.241 4.981 4.740 0.001 0.000 0.296 314 N C -0.507 175.170 175.510 0.280 0.000 1.254 314 N CA 0.157 53.313 53.050 0.178 0.000 1.190 314 N CB -0.163 38.333 38.487 0.016 0.000 1.460 314 N HN 0.287 nan 8.380 nan 0.000 0.538 315 I N 0.918 121.690 120.570 0.338 0.000 2.608 315 I HA 0.469 4.640 4.170 0.001 0.000 0.295 315 I C -0.156 176.231 176.117 0.450 0.000 1.049 315 I CA -0.750 60.783 61.300 0.388 0.000 1.063 315 I CB 2.179 40.254 38.000 0.125 0.000 1.248 315 I HN -0.079 nan 8.210 nan 0.000 0.424 316 I N 4.368 125.228 120.570 0.482 0.000 2.509 316 I HA 0.582 4.752 4.170 0.001 0.000 0.293 316 I C -0.221 176.213 176.117 0.529 0.000 1.020 316 I CA -0.614 60.909 61.300 0.371 0.000 1.088 316 I CB 2.121 40.075 38.000 -0.078 0.000 1.267 316 I HN 0.592 nan 8.210 nan 0.000 0.430 317 A N 4.552 127.631 122.820 0.431 0.000 2.304 317 A HA 0.788 5.108 4.320 0.001 0.000 0.323 317 A C -0.303 177.386 177.584 0.176 0.000 1.195 317 A CA -0.408 51.763 52.037 0.223 0.000 0.826 317 A CB 0.980 19.860 19.000 -0.199 0.000 1.184 317 A HN 0.701 nan 8.150 nan 0.000 0.496 318 S N 0.990 116.856 115.700 0.276 0.000 2.542 318 S HA 0.898 5.368 4.470 0.001 0.000 0.293 318 S C -0.489 174.199 174.600 0.146 0.000 1.089 318 S CA -0.106 58.240 58.200 0.244 0.000 0.961 318 S CB 1.863 65.350 63.200 0.479 0.000 1.062 318 S HN 2.039 nan 8.310 nan 0.000 0.483 319 A N 1.030 123.800 122.820 -0.082 0.000 2.475 319 A HA 0.977 5.298 4.320 0.001 0.000 0.301 319 A C -0.309 177.059 177.584 -0.361 0.000 1.059 319 A CA -0.583 51.346 52.037 -0.180 0.000 0.710 319 A CB 1.371 20.298 19.000 -0.122 0.000 1.288 319 A HN 1.761 nan 8.150 nan 0.000 0.408 320 A N 1.140 123.741 122.820 -0.365 0.000 2.387 320 A HA 0.841 5.162 4.320 0.001 0.000 0.303 320 A C -0.208 177.270 177.584 -0.177 0.000 1.145 320 A CA -0.656 51.185 52.037 -0.327 0.000 0.801 320 A CB 0.585 19.361 19.000 -0.373 0.000 1.342 320 A HN 0.871 nan 8.150 nan 0.000 0.440 321 L N -0.189 120.930 121.223 -0.173 0.000 2.540 321 L HA 0.188 4.528 4.340 0.001 0.000 0.215 321 L C 1.826 178.651 176.870 -0.074 0.000 1.204 321 L CA -0.224 54.530 54.840 -0.143 0.000 0.841 321 L CB -0.051 41.881 42.059 -0.212 0.000 1.420 321 L HN 1.021 nan 8.230 nan 0.000 0.519 322 E N 0.180 120.347 120.200 -0.054 0.000 2.217 322 E HA -0.364 3.986 4.350 0.001 0.000 0.219 322 E C 1.353 177.952 176.600 -0.002 0.000 1.070 322 E CA 2.333 58.721 56.400 -0.020 0.000 0.889 322 E CB -0.494 29.200 29.700 -0.009 0.000 0.768 322 E HN 0.602 nan 8.360 nan 0.000 0.465 323 N N -0.015 118.685 118.700 -0.001 0.000 2.521 323 N HA -0.106 4.635 4.740 0.001 0.000 0.188 323 N C 0.838 176.363 175.510 0.025 0.000 1.146 323 N CA 0.982 54.040 53.050 0.014 0.000 0.893 323 N CB 0.348 38.845 38.487 0.017 0.000 0.975 323 N HN 0.252 nan 8.380 nan 0.000 0.451 324 D N -0.437 119.978 120.400 0.026 0.000 3.239 324 D HA 0.056 4.697 4.640 0.001 0.000 0.265 324 D C 0.105 176.436 176.300 0.051 0.000 1.442 324 D CA 0.582 54.616 54.000 0.057 0.000 1.178 324 D CB 0.345 41.202 40.800 0.095 0.000 1.198 324 D HN 0.039 nan 8.370 nan 0.000 0.366 325 K N 0.285 120.704 120.400 0.031 0.000 3.529 325 K HA -0.155 4.165 4.320 0.001 0.000 0.313 325 K C 0.233 176.877 176.600 0.072 0.000 1.316 325 K CA 1.167 57.480 56.287 0.044 0.000 0.988 325 K CB -2.309 30.226 32.500 0.060 0.000 1.252 325 K HN 0.471 nan 8.250 nan 0.000 0.438 326 T N -1.124 113.477 114.554 0.078 0.000 2.944 326 T HA 0.727 5.077 4.350 0.001 0.000 0.284 326 T C 0.246 175.001 174.700 0.092 0.000 1.010 326 T CA -0.995 61.142 62.100 0.061 0.000 1.025 326 T CB 1.724 70.618 68.868 0.044 0.000 1.079 326 T HN 0.187 nan 8.240 nan 0.000 0.516 327 I N 1.279 121.827 120.570 -0.036 0.000 2.433 327 I HA 0.452 4.622 4.170 0.001 0.000 0.292 327 I C 0.095 176.167 176.117 -0.074 0.000 1.001 327 I CA -0.965 60.300 61.300 -0.057 0.000 1.119 327 I CB 1.946 39.762 38.000 -0.308 0.000 1.289 327 I HN 0.556 nan 8.210 nan 0.000 0.438 328 K N 6.453 126.874 120.400 0.035 0.000 2.259 328 K HA 0.683 5.004 4.320 0.001 0.000 0.252 328 K C -1.264 175.189 176.600 -0.245 0.000 0.936 328 K CA -0.712 55.427 56.287 -0.246 0.000 0.810 328 K CB 2.567 34.749 32.500 -0.530 0.000 1.143 328 K HN 0.438 nan 8.250 nan 0.000 0.427 329 L N 2.875 123.877 121.223 -0.368 0.000 2.313 329 L HA 0.504 4.844 4.340 0.001 0.000 0.283 329 L C -1.275 175.402 176.870 -0.322 0.000 1.013 329 L CA -0.754 54.023 54.840 -0.107 0.000 0.816 329 L CB 0.733 42.872 42.059 0.133 0.000 1.236 329 L HN 0.519 nan 8.230 nan 0.000 0.419 330 W N 3.244 124.626 121.300 0.136 0.000 2.761 330 W HA 0.684 5.344 4.660 0.001 0.000 0.340 330 W C -0.287 176.418 176.519 0.311 0.000 1.072 330 W CA -0.733 56.711 57.345 0.165 0.000 1.215 330 W CB 1.415 30.965 29.460 0.149 0.000 1.420 330 W HN 0.207 nan 8.180 nan 0.000 0.519 331 K N 1.456 122.113 120.400 0.429 0.000 2.469 331 K HA 0.698 5.019 4.320 0.001 0.000 0.254 331 K C -0.850 175.672 176.600 -0.130 0.000 0.939 331 K CA -0.435 55.959 56.287 0.179 0.000 0.812 331 K CB 2.225 34.757 32.500 0.054 0.000 1.301 331 K HN 0.552 nan 8.250 nan 0.000 0.433 332 S N 1.352 116.760 115.700 -0.488 0.000 2.651 332 S HA 0.353 4.823 4.470 0.001 0.000 0.279 332 S C -0.357 174.060 174.600 -0.304 0.000 1.148 332 S CA -0.618 57.256 58.200 -0.544 0.000 0.837 332 S CB 1.501 64.028 63.200 -1.121 0.000 1.138 332 S HN 0.643 nan 8.310 nan 0.000 0.478 333 D N 0.071 120.355 120.400 -0.194 0.000 2.301 333 D HA 0.205 4.845 4.640 0.001 0.000 0.206 333 D C 0.974 177.247 176.300 -0.044 0.000 0.979 333 D CA 0.664 54.607 54.000 -0.095 0.000 0.874 333 D CB -0.368 40.395 40.800 -0.061 0.000 0.968 333 D HN 0.659 nan 8.370 nan 0.000 0.510 334 C N 0.000 119.278 119.300 -0.036 0.000 2.653 334 C HA 0.000 4.460 4.460 0.001 0.000 0.325 334 C CA 0.000 59.097 59.018 0.132 0.000 1.963 334 C CB 0.000 27.847 27.740 0.178 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568