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 3l2w_1_A DATA FIRST_RESID 10 DATA SEQUENCE AELDQLLQGH YIKGYPKQYT YFLEDGKVKV SRPEGVKIIP PQSDRQKIVL DATA SEQUENCE QAHNLAHTGR EATLLKIANL YWWPNMRKDV VKQLGRCQQC LITNASNKAS DATA SEQUENCE GPILRPDRPQ KPFDKFFIDY IGPLPPSQGY LYVLVVVDGM TGFTWLYPTK DATA SEQUENCE APSTSATVKS LNVLTSIAIP KVIHSDQGAA FTSSTFAEWA KERGIHLEFS DATA SEQUENCE TPYHPQSSGK VERKNSDIKR LLTKLLVGRP TKWYDLLPVV QLALNNTYSP DATA SEQUENCE VLKYTPHQLL FGIDSNTPFA NQDTLDLTRE EELSLLQEIR TSLYHPSTPP DATA SEQUENCE ASSRSWSPVV GQLVQERVAR PASLRPRWHK PSTVLKVLNP RTVVILDHLG DATA SEQUENCE NNRTVSIDNL KPTSH 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.542 177.584 -0.070 0.000 1.274 10 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 10 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 11 E N 1.099 121.248 120.200 -0.085 0.000 2.515 11 E HA 0.094 4.445 4.350 0.001 0.000 0.201 11 E C 1.167 177.668 176.600 -0.164 0.000 1.071 11 E CA 1.175 57.507 56.400 -0.113 0.000 0.880 11 E CB -0.295 29.339 29.700 -0.110 0.000 0.828 11 E HN 0.595 nan 8.360 nan 0.000 0.540 12 L N 0.341 121.481 121.223 -0.138 0.000 2.554 12 L HA 0.039 4.379 4.340 0.001 0.000 0.225 12 L C 2.073 178.872 176.870 -0.119 0.000 1.104 12 L CA 0.153 54.897 54.840 -0.160 0.000 0.866 12 L CB 0.023 42.015 42.059 -0.112 0.000 1.047 12 L HN 0.185 nan 8.230 nan 0.000 0.468 13 D N 0.496 120.848 120.400 -0.079 0.000 2.084 13 D HA -0.209 4.431 4.640 0.001 0.000 0.194 13 D C 1.873 178.154 176.300 -0.032 0.000 0.990 13 D CA 1.445 55.420 54.000 -0.042 0.000 0.826 13 D CB 0.308 41.093 40.800 -0.024 0.000 0.971 13 D HN 0.283 nan 8.370 nan 0.000 0.453 14 Q N 0.203 119.980 119.800 -0.040 0.000 2.181 14 Q HA -0.137 4.203 4.340 0.001 0.000 0.205 14 Q C 2.042 178.038 176.000 -0.006 0.000 0.980 14 Q CA 0.706 56.521 55.803 0.020 0.000 0.862 14 Q CB -0.260 28.472 28.738 -0.011 0.000 0.905 14 Q HN 0.249 nan 8.270 nan 0.000 0.429 15 L N -0.300 120.845 121.223 -0.132 0.000 2.027 15 L HA -0.089 4.251 4.340 0.001 0.000 0.206 15 L C 1.765 178.582 176.870 -0.089 0.000 1.074 15 L CA 1.525 56.232 54.840 -0.222 0.000 0.745 15 L CB -0.415 41.364 42.059 -0.467 0.000 0.898 15 L HN 0.227 nan 8.230 nan 0.000 0.433 16 L N -0.900 120.299 121.223 -0.040 0.000 2.127 16 L HA -0.255 4.085 4.340 0.001 0.000 0.211 16 L C 2.553 179.440 176.870 0.029 0.000 1.089 16 L CA 1.279 56.141 54.840 0.036 0.000 0.757 16 L CB -0.549 41.530 42.059 0.033 0.000 0.899 16 L HN 0.390 nan 8.230 nan 0.000 0.434 17 Q N -0.461 119.342 119.800 0.005 0.000 2.291 17 Q HA -0.101 4.239 4.340 0.001 0.000 0.206 17 Q C 1.640 177.543 176.000 -0.162 0.000 0.976 17 Q CA 0.954 56.738 55.803 -0.032 0.000 0.875 17 Q CB -0.043 28.740 28.738 0.075 0.000 0.927 17 Q HN 0.667 nan 8.270 nan 0.000 0.450 18 G N 0.078 108.818 108.800 -0.100 0.000 2.176 18 G HA2 -0.192 3.769 3.960 0.001 0.000 0.232 18 G HA3 -0.192 3.769 3.960 0.001 0.000 0.232 18 G C -0.129 174.700 174.900 -0.117 0.000 0.986 18 G CA -0.241 44.809 45.100 -0.085 0.000 0.643 18 G HN 0.342 nan 8.290 nan 0.000 0.522 19 H N -0.646 118.455 119.070 0.051 0.000 2.629 19 H HA 0.367 4.924 4.556 0.001 0.000 0.357 19 H C 0.295 175.673 175.328 0.084 0.000 1.121 19 H CA -0.078 56.011 56.048 0.067 0.000 1.406 19 H CB 0.748 30.529 29.762 0.031 0.000 1.456 19 H HN 0.271 nan 8.280 nan 0.000 0.579 20 Y N 3.119 123.503 120.300 0.140 0.000 2.359 20 Y HA 0.162 4.713 4.550 0.001 0.000 0.330 20 Y C -0.590 175.350 175.900 0.067 0.000 1.143 20 Y CA -0.460 57.697 58.100 0.096 0.000 1.318 20 Y CB 0.342 38.864 38.460 0.104 0.000 1.234 20 Y HN 0.344 nan 8.280 nan 0.000 0.522 21 I N 5.616 125.793 120.570 -0.655 0.000 2.436 21 I HA 0.255 4.425 4.170 0.001 0.000 0.289 21 I C 0.101 175.767 176.117 -0.752 0.000 1.010 21 I CA -1.191 59.776 61.300 -0.556 0.000 1.098 21 I CB 0.669 38.439 38.000 -0.382 0.000 1.266 21 I HN 0.763 nan 8.210 nan 0.000 0.434 22 K N 3.823 123.923 120.400 -0.499 0.000 2.367 22 K HA 0.387 4.707 4.320 0.001 0.000 0.275 22 K C 1.147 177.738 176.600 -0.016 0.000 1.125 22 K CA 0.665 56.830 56.287 -0.205 0.000 1.133 22 K CB -1.003 31.500 32.500 0.004 0.000 0.875 22 K HN 1.286 nan 8.250 nan 0.000 0.467 23 G N 1.140 109.967 108.800 0.045 0.000 2.211 23 G HA2 -0.166 3.795 3.960 0.001 0.000 0.201 23 G HA3 -0.166 3.795 3.960 0.001 0.000 0.201 23 G C -0.129 174.797 174.900 0.045 0.000 0.997 23 G CA 0.019 45.152 45.100 0.054 0.000 0.652 23 G HN 0.772 nan 8.290 nan 0.000 0.500 24 Y N 2.380 122.741 120.300 0.101 0.000 2.593 24 Y HA 0.464 5.014 4.550 0.001 0.000 0.331 24 Y C -1.896 174.241 175.900 0.394 0.000 0.986 24 Y CA -2.152 56.114 58.100 0.277 0.000 1.262 24 Y CB 1.587 40.067 38.460 0.033 0.000 1.098 24 Y HN -0.015 nan 8.280 nan 0.000 0.506 25 P HA 0.067 nan 4.420 nan 0.000 0.264 25 P C 0.031 177.621 177.300 0.483 0.000 1.229 25 P CA 0.123 63.504 63.100 0.470 0.000 0.780 25 P CB 0.282 32.211 31.700 0.381 0.000 0.808 26 K N 3.129 123.784 120.400 0.425 0.000 2.276 26 K HA 0.145 4.466 4.320 0.001 0.000 0.259 26 K C 1.052 177.679 176.600 0.046 0.000 1.001 26 K CA 0.565 57.045 56.287 0.322 0.000 0.927 26 K CB -0.336 32.339 32.500 0.291 0.000 0.969 26 K HN 0.793 nan 8.250 nan 0.000 0.490 27 Q N -2.821 116.956 119.800 -0.038 0.000 5.280 27 Q HA -0.138 4.202 4.340 0.001 0.000 0.258 27 Q C -0.938 174.858 176.000 -0.340 0.000 0.840 27 Q CA 0.766 56.434 55.803 -0.225 0.000 0.910 27 Q CB -1.703 26.825 28.738 -0.350 0.000 0.615 27 Q HN 0.677 nan 8.270 nan 0.000 1.075 28 Y N 3.370 123.580 120.300 -0.150 0.000 2.320 28 Y HA 0.512 5.063 4.550 0.001 0.000 0.334 28 Y C 0.497 176.129 175.900 -0.447 0.000 1.055 28 Y CA 0.259 58.160 58.100 -0.331 0.000 1.143 28 Y CB 1.644 39.803 38.460 -0.501 0.000 1.193 28 Y HN 0.164 nan 8.280 nan 0.000 0.477 29 T N 0.442 114.941 114.554 -0.092 0.000 2.761 29 T HA 0.276 4.627 4.350 0.001 0.000 0.296 29 T C -0.834 173.851 174.700 -0.025 0.000 0.934 29 T CA -0.528 61.565 62.100 -0.012 0.000 1.091 29 T CB -0.190 68.730 68.868 0.086 0.000 0.896 29 T HN 0.392 nan 8.240 nan 0.000 0.515 30 Y N 4.296 124.704 120.300 0.180 0.000 2.804 30 Y HA 0.398 4.948 4.550 0.001 0.000 0.330 30 Y C 0.399 176.365 175.900 0.111 0.000 1.092 30 Y CA -1.806 56.356 58.100 0.105 0.000 1.315 30 Y CB -0.399 38.108 38.460 0.078 0.000 1.188 30 Y HN 0.762 nan 8.280 nan 0.000 0.512 31 F N 0.995 121.029 119.950 0.140 0.000 2.213 31 F HA 0.790 5.318 4.527 0.001 0.000 0.297 31 F C -1.028 174.830 175.800 0.096 0.000 1.094 31 F CA -1.517 56.540 58.000 0.095 0.000 1.121 31 F CB 0.482 39.514 39.000 0.053 0.000 1.622 31 F HN 0.109 nan 8.300 nan 0.000 0.521 32 L N 0.235 121.596 121.223 0.229 0.000 2.431 32 L HA 0.587 4.927 4.340 0.001 0.000 0.266 32 L C -1.425 175.570 176.870 0.208 0.000 0.978 32 L CA -0.134 54.762 54.840 0.094 0.000 0.822 32 L CB 2.113 44.230 42.059 0.098 0.000 1.310 32 L HN 0.829 nan 8.230 nan 0.000 0.409 33 E N 2.854 123.117 120.200 0.105 0.000 2.352 33 E HA 0.323 4.673 4.350 0.001 0.000 0.280 33 E C -1.176 175.468 176.600 0.074 0.000 0.930 33 E CA -0.493 55.990 56.400 0.138 0.000 0.765 33 E CB 1.663 31.498 29.700 0.225 0.000 1.219 33 E HN 0.787 nan 8.360 nan 0.000 0.434 34 D N 1.270 121.711 120.400 0.068 0.000 3.039 34 D HA -0.225 4.415 4.640 0.001 0.000 0.222 34 D C 0.722 177.046 176.300 0.040 0.000 1.179 34 D CA 1.612 55.642 54.000 0.049 0.000 0.880 34 D CB -1.229 39.599 40.800 0.046 0.000 1.115 34 D HN 0.976 nan 8.370 nan 0.000 0.416 35 G N -0.173 108.650 108.800 0.040 0.000 2.153 35 G HA2 -0.362 3.598 3.960 0.001 0.000 0.252 35 G HA3 -0.362 3.598 3.960 0.001 0.000 0.252 35 G C 0.130 175.046 174.900 0.027 0.000 0.994 35 G CA 1.021 46.139 45.100 0.030 0.000 0.698 35 G HN 0.507 nan 8.290 nan 0.000 0.521 36 K N -0.533 119.883 120.400 0.027 0.000 2.267 36 K HA 0.667 4.988 4.320 0.001 0.000 0.246 36 K C 0.125 176.723 176.600 -0.003 0.000 0.954 36 K CA -1.063 55.239 56.287 0.026 0.000 0.824 36 K CB 2.773 35.302 32.500 0.048 0.000 1.167 36 K HN 0.034 nan 8.250 nan 0.000 0.431 37 V N 2.485 122.401 119.914 0.004 0.000 2.530 37 V HA 0.215 4.336 4.120 0.001 0.000 0.282 37 V C -0.089 175.967 176.094 -0.063 0.000 1.048 37 V CA -0.294 61.990 62.300 -0.026 0.000 0.997 37 V CB 0.497 32.331 31.823 0.017 0.000 0.987 37 V HN 0.645 nan 8.190 nan 0.000 0.477 38 K N 2.892 123.129 120.400 -0.272 0.000 2.385 38 K HA 0.798 5.119 4.320 0.001 0.000 0.248 38 K C -1.442 174.916 176.600 -0.403 0.000 0.955 38 K CA -0.801 55.246 56.287 -0.399 0.000 0.816 38 K CB 2.839 34.901 32.500 -0.729 0.000 1.250 38 K HN 0.434 nan 8.250 nan 0.000 0.434 39 V N 0.907 120.716 119.914 -0.175 0.000 2.656 39 V HA 0.356 4.476 4.120 0.001 0.000 0.307 39 V C -0.982 175.046 176.094 -0.109 0.000 1.051 39 V CA -0.438 61.778 62.300 -0.141 0.000 0.893 39 V CB 1.990 33.741 31.823 -0.119 0.000 0.999 39 V HN 0.814 nan 8.190 nan 0.000 0.426 40 S N 7.319 123.005 115.700 -0.023 0.000 2.411 40 S HA 0.600 5.070 4.470 0.001 0.000 0.294 40 S C -0.221 174.243 174.600 -0.227 0.000 1.115 40 S CA -0.477 57.720 58.200 -0.006 0.000 1.071 40 S CB -0.080 63.192 63.200 0.120 0.000 0.967 40 S HN 0.794 nan 8.310 nan 0.000 0.488 41 R N 3.941 124.256 120.500 -0.307 0.000 2.854 41 R HA 0.406 4.746 4.340 0.001 0.000 0.271 41 R C -1.808 174.337 176.300 -0.259 0.000 0.996 41 R CA -2.305 53.483 56.100 -0.521 0.000 0.961 41 R CB 0.946 30.830 30.300 -0.692 0.000 1.182 41 R HN 0.314 nan 8.270 nan 0.000 0.479 42 P HA -0.273 nan 4.420 nan 0.000 0.217 42 P C 1.200 178.450 177.300 -0.083 0.000 1.158 42 P CA 2.081 65.132 63.100 -0.082 0.000 0.887 42 P CB 0.212 31.886 31.700 -0.044 0.000 0.792 43 E N -0.184 119.949 120.200 -0.112 0.000 2.265 43 E HA 0.187 4.537 4.350 0.001 0.000 0.196 43 E C 1.170 177.730 176.600 -0.066 0.000 0.996 43 E CA 1.369 57.723 56.400 -0.077 0.000 0.832 43 E CB -0.879 28.777 29.700 -0.074 0.000 0.756 43 E HN 0.477 nan 8.360 nan 0.000 0.491 44 G N -2.521 106.229 108.800 -0.084 0.000 2.350 44 G HA2 0.282 4.243 3.960 0.001 0.000 0.282 44 G HA3 0.282 4.243 3.960 0.001 0.000 0.282 44 G C -1.195 173.667 174.900 -0.063 0.000 1.314 44 G CA -0.251 44.816 45.100 -0.056 0.000 0.915 44 G HN 0.662 nan 8.290 nan 0.000 0.499 45 V N 2.072 121.975 119.914 -0.019 0.000 2.350 45 V HA 0.587 4.708 4.120 0.001 0.000 0.276 45 V C -0.273 175.816 176.094 -0.007 0.000 1.028 45 V CA -0.562 61.744 62.300 0.010 0.000 0.860 45 V CB 1.222 33.112 31.823 0.111 0.000 0.990 45 V HN 0.597 nan 8.190 nan 0.000 0.453 46 K N 4.418 124.807 120.400 -0.017 0.000 2.281 46 K HA 0.646 4.967 4.320 0.001 0.000 0.242 46 K C -0.624 176.012 176.600 0.060 0.000 0.971 46 K CA -0.844 55.456 56.287 0.022 0.000 0.834 46 K CB 2.756 35.312 32.500 0.092 0.000 1.181 46 K HN 0.432 nan 8.250 nan 0.000 0.435 47 I N 2.253 122.872 120.570 0.080 0.000 2.428 47 I HA 0.228 4.399 4.170 0.001 0.000 0.289 47 I C 0.225 176.570 176.117 0.380 0.000 1.019 47 I CA -0.398 61.002 61.300 0.167 0.000 1.351 47 I CB 0.500 38.586 38.000 0.143 0.000 1.412 47 I HN 0.275 nan 8.210 nan 0.000 0.513 48 I N 8.336 129.105 120.570 0.331 0.000 2.330 48 I HA 0.307 4.477 4.170 0.001 0.000 0.286 48 I C -2.188 174.084 176.117 0.258 0.000 1.025 48 I CA -1.852 59.690 61.300 0.403 0.000 1.197 48 I CB 0.693 38.953 38.000 0.434 0.000 1.358 48 I HN 0.308 nan 8.210 nan 0.000 0.467 49 P HA 0.384 nan 4.420 nan 0.000 0.281 49 P C -2.675 174.553 177.300 -0.119 0.000 1.249 49 P CA -2.029 61.062 63.100 -0.014 0.000 0.810 49 P CB 0.267 31.837 31.700 -0.217 0.000 1.008 50 P HA 0.079 nan 4.420 nan 0.000 0.269 50 P C 1.125 178.283 177.300 -0.237 0.000 1.215 50 P CA -0.008 63.006 63.100 -0.142 0.000 0.780 50 P CB 0.365 32.000 31.700 -0.108 0.000 0.898 51 Q N 2.411 122.084 119.800 -0.212 0.000 2.096 51 Q HA -0.242 4.098 4.340 0.001 0.000 0.208 51 Q C 1.619 177.466 176.000 -0.255 0.000 0.993 51 Q CA 2.730 58.379 55.803 -0.257 0.000 0.862 51 Q CB -0.867 27.769 28.738 -0.169 0.000 0.915 51 Q HN 0.530 nan 8.270 nan 0.000 0.416 52 S N -1.154 114.434 115.700 -0.186 0.000 2.603 52 S HA -0.050 4.420 4.470 0.001 0.000 0.229 52 S C 0.737 175.232 174.600 -0.174 0.000 0.972 52 S CA 0.907 59.013 58.200 -0.157 0.000 0.935 52 S CB 0.134 63.267 63.200 -0.113 0.000 0.769 52 S HN 0.369 nan 8.310 nan 0.000 0.536 53 D N 0.718 120.976 120.400 -0.236 0.000 2.479 53 D HA 0.208 4.849 4.640 0.001 0.000 0.221 53 D C 1.898 177.994 176.300 -0.340 0.000 1.104 53 D CA -0.011 53.843 54.000 -0.244 0.000 0.849 53 D CB 0.185 40.851 40.800 -0.225 0.000 1.072 53 D HN 0.333 nan 8.370 nan 0.000 0.502 54 R N 0.977 121.186 120.500 -0.486 0.000 2.073 54 R HA -0.088 4.252 4.340 0.001 0.000 0.234 54 R C 2.278 178.345 176.300 -0.389 0.000 1.134 54 R CA 1.131 56.798 56.100 -0.721 0.000 0.952 54 R CB -0.111 29.499 30.300 -1.150 0.000 0.850 54 R HN 0.146 nan 8.270 nan 0.000 0.433 55 Q N 1.261 120.899 119.800 -0.271 0.000 2.077 55 Q HA -0.265 4.075 4.340 0.001 0.000 0.206 55 Q C 2.086 178.016 176.000 -0.116 0.000 0.989 55 Q CA 1.904 57.616 55.803 -0.153 0.000 0.853 55 Q CB -0.039 28.621 28.738 -0.130 0.000 0.907 55 Q HN 0.186 nan 8.270 nan 0.000 0.418 56 K N 0.181 120.503 120.400 -0.129 0.000 2.074 56 K HA -0.192 4.128 4.320 0.001 0.000 0.209 56 K C 2.053 178.605 176.600 -0.081 0.000 1.048 56 K CA 1.646 57.876 56.287 -0.094 0.000 0.926 56 K CB -0.226 32.217 32.500 -0.096 0.000 0.713 56 K HN 0.290 nan 8.250 nan 0.000 0.444 57 I N 0.591 121.086 120.570 -0.126 0.000 2.113 57 I HA -0.299 3.871 4.170 0.001 0.000 0.238 57 I C 2.294 178.419 176.117 0.014 0.000 1.070 57 I CA 1.180 62.426 61.300 -0.089 0.000 1.332 57 I CB -0.326 37.532 38.000 -0.235 0.000 1.044 57 I HN 0.009 nan 8.210 nan 0.000 0.402 58 V N 0.950 120.893 119.914 0.048 0.000 2.278 58 V HA -0.328 3.792 4.120 0.001 0.000 0.251 58 V C 2.453 178.573 176.094 0.043 0.000 1.062 58 V CA 2.140 64.490 62.300 0.084 0.000 1.038 58 V CB -0.760 31.115 31.823 0.087 0.000 0.646 58 V HN 0.400 nan 8.190 nan 0.000 0.447 59 L N -0.353 120.872 121.223 0.003 0.000 2.042 59 L HA -0.231 4.109 4.340 0.001 0.000 0.210 59 L C 2.555 179.438 176.870 0.023 0.000 1.076 59 L CA 1.991 56.833 54.840 0.003 0.000 0.749 59 L CB -0.597 41.448 42.059 -0.023 0.000 0.893 59 L HN 0.335 nan 8.230 nan 0.000 0.432 60 Q N -0.851 118.957 119.800 0.013 0.000 2.096 60 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 60 Q C 2.245 178.254 176.000 0.015 0.000 0.982 60 Q CA 1.769 57.580 55.803 0.012 0.000 0.850 60 Q CB -0.340 28.411 28.738 0.023 0.000 0.901 60 Q HN 0.734 nan 8.270 nan 0.000 0.422 61 A N 0.235 123.081 122.820 0.044 0.000 1.855 61 A HA -0.244 4.076 4.320 0.001 0.000 0.215 61 A C 1.770 179.360 177.584 0.009 0.000 1.191 61 A CA 1.875 53.938 52.037 0.042 0.000 0.613 61 A CB -0.922 18.123 19.000 0.075 0.000 0.829 61 A HN 0.524 nan 8.150 nan 0.000 0.442 62 H N 0.252 119.280 119.070 -0.070 0.000 2.352 62 H HA -0.107 4.450 4.556 0.001 0.000 0.299 62 H C 1.659 176.842 175.328 -0.241 0.000 1.097 62 H CA 2.001 57.977 56.048 -0.120 0.000 1.311 62 H CB -0.136 29.556 29.762 -0.116 0.000 1.377 62 H HN 0.383 nan 8.280 nan 0.000 0.504 63 N N 0.234 118.789 118.700 -0.242 0.000 2.585 63 N HA -0.089 4.651 4.740 0.001 0.000 0.188 63 N C 1.730 177.064 175.510 -0.293 0.000 1.102 63 N CA 0.633 53.429 53.050 -0.423 0.000 0.920 63 N CB -0.162 38.221 38.487 -0.173 0.000 0.963 63 N HN 0.453 nan 8.380 nan 0.000 0.447 64 L N -0.557 120.551 121.223 -0.191 0.000 2.017 64 L HA -0.110 4.231 4.340 0.001 0.000 0.208 64 L C 1.358 178.178 176.870 -0.083 0.000 1.073 64 L CA 1.498 56.279 54.840 -0.098 0.000 0.745 64 L CB -0.136 41.888 42.059 -0.059 0.000 0.894 64 L HN 0.130 nan 8.230 nan 0.000 0.432 65 A N -3.630 119.112 122.820 -0.130 0.000 2.596 65 A HA 0.184 4.504 4.320 0.001 0.000 0.276 65 A C 0.066 177.617 177.584 -0.056 0.000 0.962 65 A CA -0.396 51.611 52.037 -0.050 0.000 1.010 65 A CB -0.124 18.858 19.000 -0.029 0.000 1.220 65 A HN 0.428 nan 8.150 nan 0.000 0.549 66 H N 1.342 120.179 119.070 -0.388 0.000 2.770 66 H HA -0.146 4.411 4.556 0.001 0.000 0.309 66 H C 0.356 175.419 175.328 -0.442 0.000 1.206 66 H CA 1.257 56.898 56.048 -0.680 0.000 1.147 66 H CB -2.002 27.616 29.762 -0.240 0.000 1.422 66 H HN 0.778 nan 8.280 nan 0.000 0.420 67 T N -1.792 112.569 114.554 -0.322 0.000 2.913 67 T HA 0.474 4.824 4.350 0.001 0.000 0.297 67 T C 1.373 176.131 174.700 0.096 0.000 1.029 67 T CA -0.186 61.880 62.100 -0.057 0.000 1.104 67 T CB 2.289 71.130 68.868 -0.046 0.000 0.964 67 T HN 0.414 nan 8.240 nan 0.000 0.532 68 G N 0.938 109.800 108.800 0.104 0.000 2.479 68 G HA2 0.163 4.124 3.960 0.001 0.000 0.275 68 G HA3 0.163 4.124 3.960 0.001 0.000 0.275 68 G C 0.904 175.856 174.900 0.086 0.000 1.421 68 G CA -0.534 44.640 45.100 0.124 0.000 1.059 68 G HN 0.870 nan 8.290 nan 0.000 0.535 69 R N -0.619 119.918 120.500 0.061 0.000 2.113 69 R HA -0.116 4.224 4.340 0.001 0.000 0.231 69 R C 2.351 178.660 176.300 0.014 0.000 1.129 69 R CA 1.988 58.103 56.100 0.024 0.000 0.915 69 R CB -0.474 29.842 30.300 0.027 0.000 0.837 69 R HN 0.551 nan 8.270 nan 0.000 0.430 70 E N 0.150 120.360 120.200 0.017 0.000 2.051 70 E HA -0.146 4.204 4.350 0.001 0.000 0.192 70 E C 1.895 178.498 176.600 0.006 0.000 0.991 70 E CA 1.342 57.746 56.400 0.006 0.000 0.799 70 E CB -0.398 29.308 29.700 0.009 0.000 0.748 70 E HN 0.483 nan 8.360 nan 0.000 0.449 71 A N 0.803 123.632 122.820 0.015 0.000 1.902 71 A HA -0.172 4.148 4.320 0.001 0.000 0.217 71 A C 2.468 180.057 177.584 0.009 0.000 1.181 71 A CA 2.235 54.279 52.037 0.011 0.000 0.623 71 A CB -0.954 18.054 19.000 0.012 0.000 0.818 71 A HN 0.278 nan 8.150 nan 0.000 0.443 72 T N 0.228 114.796 114.554 0.023 0.000 2.674 72 T HA -0.170 4.180 4.350 0.001 0.000 0.265 72 T C 1.890 176.596 174.700 0.010 0.000 1.039 72 T CA 1.543 63.662 62.100 0.031 0.000 1.150 72 T CB -0.521 68.394 68.868 0.078 0.000 0.864 72 T HN 0.387 nan 8.240 nan 0.000 0.427 73 L N 0.738 121.954 121.223 -0.011 0.000 2.042 73 L HA -0.057 4.283 4.340 0.001 0.000 0.210 73 L C 2.258 179.105 176.870 -0.038 0.000 1.076 73 L CA 1.553 56.364 54.840 -0.048 0.000 0.749 73 L CB -0.526 41.494 42.059 -0.066 0.000 0.893 73 L HN 0.229 nan 8.230 nan 0.000 0.432 74 L N -0.607 120.604 121.223 -0.019 0.000 2.079 74 L HA -0.228 4.112 4.340 0.001 0.000 0.210 74 L C 2.720 179.588 176.870 -0.004 0.000 1.081 74 L CA 1.101 55.934 54.840 -0.013 0.000 0.752 74 L CB -0.649 41.406 42.059 -0.007 0.000 0.896 74 L HN 0.247 nan 8.230 nan 0.000 0.433 75 K N 0.327 120.730 120.400 0.005 0.000 1.991 75 K HA -0.135 4.185 4.320 0.001 0.000 0.212 75 K C 2.026 178.650 176.600 0.040 0.000 1.049 75 K CA 1.631 57.929 56.287 0.019 0.000 0.932 75 K CB -0.575 31.939 32.500 0.024 0.000 0.717 75 K HN 0.281 nan 8.250 nan 0.000 0.441 76 I N 1.114 121.714 120.570 0.050 0.000 2.163 76 I HA -0.297 3.874 4.170 0.001 0.000 0.243 76 I C 2.407 178.569 176.117 0.075 0.000 1.085 76 I CA 1.365 62.729 61.300 0.107 0.000 1.347 76 I CB -0.506 37.512 38.000 0.029 0.000 1.044 76 I HN 0.073 nan 8.210 nan 0.000 0.408 77 A N 1.042 123.857 122.820 -0.009 0.000 2.032 77 A HA -0.258 4.063 4.320 0.001 0.000 0.221 77 A C 2.012 179.595 177.584 -0.001 0.000 1.165 77 A CA 2.068 54.097 52.037 -0.014 0.000 0.645 77 A CB -0.767 18.219 19.000 -0.024 0.000 0.807 77 A HN 0.457 nan 8.150 nan 0.000 0.453 78 N N -0.004 118.690 118.700 -0.009 0.000 2.061 78 N HA -0.141 4.600 4.740 0.001 0.000 0.193 78 N C 1.529 176.988 175.510 -0.085 0.000 1.030 78 N CA 1.851 54.880 53.050 -0.034 0.000 0.856 78 N CB -0.347 38.123 38.487 -0.028 0.000 1.023 78 N HN 0.575 nan 8.380 nan 0.000 0.424 79 L N -2.196 118.933 121.223 -0.158 0.000 2.388 79 L HA 0.171 4.512 4.340 0.001 0.000 0.209 79 L C -0.117 176.488 176.870 -0.443 0.000 1.061 79 L CA 0.228 54.820 54.840 -0.413 0.000 0.834 79 L CB 0.008 41.614 42.059 -0.754 0.000 1.029 79 L HN 0.025 nan 8.230 nan 0.000 0.473 80 Y N -1.906 118.449 120.300 0.093 0.000 2.549 80 Y HA 0.416 4.967 4.550 0.001 0.000 0.339 80 Y C -0.728 175.253 175.900 0.135 0.000 1.053 80 Y CA -1.060 57.138 58.100 0.163 0.000 1.105 80 Y CB 1.510 40.144 38.460 0.291 0.000 1.258 80 Y HN -0.101 nan 8.280 nan 0.000 0.478 81 W N 3.054 124.481 121.300 0.210 0.000 3.032 81 W HA 0.630 5.291 4.660 0.001 0.000 0.335 81 W C -2.173 174.495 176.519 0.248 0.000 1.154 81 W CA -1.205 56.158 57.345 0.030 0.000 1.204 81 W CB 1.429 30.885 29.460 -0.006 0.000 1.416 81 W HN 0.635 nan 8.180 nan 0.000 0.521 82 W N 3.594 124.262 121.300 -1.053 0.000 3.005 82 W HA 0.716 5.376 4.660 0.001 0.000 0.343 82 W C -3.064 172.414 176.519 -1.736 0.000 1.243 82 W CA -2.519 54.094 57.345 -1.220 0.000 1.186 82 W CB -0.058 29.118 29.460 -0.474 0.000 1.453 82 W HN 0.153 nan 8.180 nan 0.000 0.575 83 P HA 0.073 nan 4.420 nan 0.000 0.267 83 P C -0.315 176.785 177.300 -0.333 0.000 1.205 83 P CA 0.567 63.274 63.100 -0.654 0.000 0.765 83 P CB 0.380 31.784 31.700 -0.494 0.000 0.828 84 N N 2.015 120.538 118.700 -0.295 0.000 2.725 84 N HA -0.194 4.547 4.740 0.001 0.000 0.251 84 N C 0.935 176.322 175.510 -0.205 0.000 1.031 84 N CA 0.634 53.579 53.050 -0.175 0.000 0.720 84 N CB -1.077 37.365 38.487 -0.075 0.000 0.930 84 N HN 0.544 nan 8.380 nan 0.000 0.543 85 M N 0.002 119.319 119.600 -0.472 0.000 2.089 85 M HA -0.229 4.251 4.480 0.001 0.000 0.257 85 M C 2.150 178.307 176.300 -0.238 0.000 1.071 85 M CA 1.938 56.870 55.300 -0.614 0.000 1.096 85 M CB -0.336 31.738 32.600 -0.877 0.000 1.330 85 M HN 0.284 nan 8.290 nan 0.000 0.403 86 R N 0.742 121.131 120.500 -0.185 0.000 2.091 86 R HA -0.151 4.189 4.340 0.001 0.000 0.238 86 R C 2.731 178.994 176.300 -0.062 0.000 1.136 86 R CA 2.196 58.234 56.100 -0.103 0.000 0.959 86 R CB -0.790 29.464 30.300 -0.077 0.000 0.856 86 R HN 0.477 nan 8.270 nan 0.000 0.437 87 K N 1.500 121.872 120.400 -0.048 0.000 2.059 87 K HA -0.248 4.073 4.320 0.001 0.000 0.212 87 K C 1.636 178.227 176.600 -0.015 0.000 1.050 87 K CA 2.238 58.510 56.287 -0.024 0.000 0.927 87 K CB -1.017 31.474 32.500 -0.015 0.000 0.714 87 K HN 0.278 nan 8.250 nan 0.000 0.447 88 D N 0.077 120.495 120.400 0.030 0.000 2.117 88 D HA -0.083 4.557 4.640 0.001 0.000 0.198 88 D C 2.067 178.369 176.300 0.004 0.000 0.982 88 D CA 1.541 55.574 54.000 0.054 0.000 0.828 88 D CB -0.115 40.812 40.800 0.211 0.000 0.967 88 D HN 0.231 nan 8.370 nan 0.000 0.464 89 V N 1.323 121.231 119.914 -0.010 0.000 2.255 89 V HA -0.234 3.886 4.120 0.001 0.000 0.247 89 V C 2.774 178.786 176.094 -0.137 0.000 1.051 89 V CA 1.223 63.489 62.300 -0.057 0.000 1.018 89 V CB -0.629 31.159 31.823 -0.057 0.000 0.641 89 V HN 0.046 nan 8.190 nan 0.000 0.445 90 V N 0.362 120.192 119.914 -0.140 0.000 2.469 90 V HA -0.280 3.840 4.120 0.001 0.000 0.251 90 V C 2.906 178.850 176.094 -0.251 0.000 1.064 90 V CA 2.500 64.660 62.300 -0.233 0.000 1.066 90 V CB -1.569 30.186 31.823 -0.115 0.000 0.667 90 V HN 0.711 nan 8.190 nan 0.000 0.461 91 K N -0.527 119.786 120.400 -0.144 0.000 2.026 91 K HA -0.246 4.074 4.320 0.001 0.000 0.208 91 K C 2.048 178.557 176.600 -0.152 0.000 1.048 91 K CA 1.706 57.923 56.287 -0.116 0.000 0.929 91 K CB -0.709 31.747 32.500 -0.073 0.000 0.713 91 K HN 0.517 nan 8.250 nan 0.000 0.439 92 Q N 0.100 119.794 119.800 -0.176 0.000 2.050 92 Q HA 0.007 4.348 4.340 0.001 0.000 0.202 92 Q C 2.373 178.190 176.000 -0.305 0.000 0.980 92 Q CA 1.567 57.241 55.803 -0.216 0.000 0.840 92 Q CB -0.333 28.271 28.738 -0.224 0.000 0.898 92 Q HN 0.644 nan 8.270 nan 0.000 0.424 93 L N -0.293 120.693 121.223 -0.396 0.000 2.187 93 L HA -0.115 4.226 4.340 0.001 0.000 0.213 93 L C 2.279 178.986 176.870 -0.272 0.000 1.100 93 L CA 1.135 55.719 54.840 -0.427 0.000 0.765 93 L CB -0.786 40.947 42.059 -0.544 0.000 0.904 93 L HN 0.236 nan 8.230 nan 0.000 0.437 94 G N 0.088 108.732 108.800 -0.259 0.000 2.421 94 G HA2 -0.158 3.802 3.960 0.001 0.000 0.217 94 G HA3 -0.158 3.802 3.960 0.001 0.000 0.217 94 G C 1.692 176.573 174.900 -0.030 0.000 1.143 94 G CA 0.151 45.229 45.100 -0.038 0.000 0.784 94 G HN 0.367 nan 8.290 nan 0.000 0.541 95 R N -0.986 119.469 120.500 -0.075 0.000 2.362 95 R HA 0.187 4.528 4.340 0.001 0.000 0.227 95 R C 0.255 176.532 176.300 -0.039 0.000 0.905 95 R CA -0.325 55.745 56.100 -0.050 0.000 1.067 95 R CB 0.036 30.303 30.300 -0.056 0.000 1.078 95 R HN 0.219 nan 8.270 nan 0.000 0.516 96 C N 2.572 121.841 119.300 -0.052 0.000 2.459 96 C HA 0.092 4.552 4.460 0.001 0.000 0.358 96 C C 1.927 176.946 174.990 0.048 0.000 1.162 96 C CA -0.571 58.455 59.018 0.013 0.000 1.559 96 C CB -0.178 27.579 27.740 0.030 0.000 2.132 96 C HN 0.491 nan 8.230 nan 0.000 0.536 97 Q N 3.347 123.172 119.800 0.042 0.000 2.062 97 Q HA -0.256 4.084 4.340 0.001 0.000 0.209 97 Q C 2.016 178.033 176.000 0.029 0.000 0.996 97 Q CA 2.601 58.422 55.803 0.030 0.000 0.859 97 Q CB -0.148 28.606 28.738 0.027 0.000 0.920 97 Q HN 0.917 nan 8.270 nan 0.000 0.415 98 Q N -1.033 118.784 119.800 0.030 0.000 2.014 98 Q HA -0.190 4.150 4.340 0.001 0.000 0.207 98 Q C 2.426 178.416 176.000 -0.017 0.000 0.993 98 Q CA 2.141 57.925 55.803 -0.032 0.000 0.850 98 Q CB -0.551 28.096 28.738 -0.152 0.000 0.916 98 Q HN 0.506 nan 8.270 nan 0.000 0.417 99 C N 0.319 119.653 119.300 0.056 0.000 2.413 99 C HA -0.141 4.320 4.460 0.001 0.000 0.276 99 C C 2.533 177.552 174.990 0.049 0.000 1.248 99 C CA 0.577 59.652 59.018 0.094 0.000 1.742 99 C CB -1.163 26.713 27.740 0.227 0.000 2.017 99 C HN 0.493 nan 8.230 nan 0.000 0.481 100 L N 1.099 122.342 121.223 0.033 0.000 2.079 100 L HA -0.157 4.183 4.340 0.001 0.000 0.210 100 L C 2.197 179.039 176.870 -0.046 0.000 1.081 100 L CA 1.852 56.679 54.840 -0.022 0.000 0.752 100 L CB -0.616 41.433 42.059 -0.016 0.000 0.896 100 L HN 0.513 nan 8.230 nan 0.000 0.433 101 I N -5.259 115.321 120.570 0.017 0.000 3.883 101 I HA 0.060 4.231 4.170 0.001 0.000 0.326 101 I C 1.513 177.736 176.117 0.176 0.000 1.283 101 I CA 0.287 61.639 61.300 0.087 0.000 1.161 101 I CB -0.002 38.036 38.000 0.063 0.000 1.012 101 I HN -0.039 nan 8.210 nan 0.000 0.421 102 T N -0.912 113.714 114.554 0.119 0.000 3.085 102 T HA 0.198 4.549 4.350 0.001 0.000 0.241 102 T C 0.725 175.531 174.700 0.176 0.000 0.988 102 T CA -0.205 61.978 62.100 0.139 0.000 1.117 102 T CB -0.301 68.589 68.868 0.037 0.000 0.978 102 T HN 0.152 nan 8.240 nan 0.000 0.454 103 N N 2.330 121.086 118.700 0.093 0.000 2.294 103 N HA 0.336 5.077 4.740 0.001 0.000 0.248 103 N C 0.019 175.587 175.510 0.097 0.000 1.242 103 N CA 0.150 53.242 53.050 0.070 0.000 0.848 103 N CB 0.286 38.785 38.487 0.019 0.000 1.084 103 N HN 0.525 nan 8.380 nan 0.000 0.457 104 A N 1.311 124.210 122.820 0.132 0.000 2.249 104 A HA 0.427 4.747 4.320 0.001 0.000 0.281 104 A C 0.725 178.312 177.584 0.005 0.000 1.127 104 A CA -0.348 51.811 52.037 0.204 0.000 0.833 104 A CB 0.272 19.390 19.000 0.197 0.000 1.140 104 A HN 0.548 nan 8.150 nan 0.000 0.502 105 S N -0.601 115.111 115.700 0.021 0.000 2.632 105 S HA 0.353 4.824 4.470 0.001 0.000 0.267 105 S C 0.495 175.080 174.600 -0.026 0.000 1.276 105 S CA -0.032 58.112 58.200 -0.094 0.000 0.998 105 S CB 0.115 63.268 63.200 -0.079 0.000 0.953 105 S HN 0.844 nan 8.310 nan 0.000 0.547 106 N N 1.019 119.685 118.700 -0.056 0.000 2.307 106 N HA 0.238 4.979 4.740 0.001 0.000 0.248 106 N C -1.387 174.125 175.510 0.003 0.000 1.322 106 N CA -0.367 52.677 53.050 -0.010 0.000 0.861 106 N CB 0.083 38.561 38.487 -0.015 0.000 1.303 106 N HN 0.193 nan 8.380 nan 0.000 0.498 107 K N 0.576 120.975 120.400 -0.002 0.000 2.426 107 K HA 0.764 5.085 4.320 0.001 0.000 0.254 107 K C -0.903 175.817 176.600 0.200 0.000 0.936 107 K CA -0.428 55.901 56.287 0.070 0.000 0.801 107 K CB 2.397 34.891 32.500 -0.011 0.000 1.139 107 K HN 0.273 nan 8.250 nan 0.000 0.424 108 A N 1.628 124.596 122.820 0.247 0.000 2.282 108 A HA 0.586 4.906 4.320 0.001 0.000 0.319 108 A C -0.345 177.424 177.584 0.307 0.000 1.121 108 A CA -0.567 51.622 52.037 0.253 0.000 0.836 108 A CB 0.680 19.769 19.000 0.148 0.000 1.146 108 A HN 0.678 nan 8.150 nan 0.000 0.494 109 S N 0.162 115.996 115.700 0.224 0.000 2.566 109 S HA 0.375 4.845 4.470 0.001 0.000 0.280 109 S C 1.027 175.586 174.600 -0.068 0.000 1.343 109 S CA 0.115 58.319 58.200 0.007 0.000 1.036 109 S CB 0.608 63.841 63.200 0.056 0.000 0.866 109 S HN 1.120 nan 8.310 nan 0.000 0.526 110 G N 1.662 110.339 108.800 -0.204 0.000 2.683 110 G HA2 0.384 4.344 3.960 0.001 0.000 0.260 110 G HA3 0.384 4.344 3.960 0.001 0.000 0.260 110 G C -2.744 172.117 174.900 -0.066 0.000 1.238 110 G CA -1.229 43.795 45.100 -0.127 0.000 0.934 110 G HN 0.438 nan 8.290 nan 0.000 0.534 111 P HA 0.104 nan 4.420 nan 0.000 0.266 111 P C 0.623 177.912 177.300 -0.018 0.000 1.195 111 P CA -0.019 63.068 63.100 -0.021 0.000 0.768 111 P CB 0.361 32.048 31.700 -0.020 0.000 0.838 112 I N 0.199 120.769 120.570 -0.000 0.000 3.246 112 I HA 0.174 4.345 4.170 0.001 0.000 0.280 112 I C -0.171 175.947 176.117 0.001 0.000 1.239 112 I CA -0.211 61.096 61.300 0.012 0.000 1.336 112 I CB -0.048 37.967 38.000 0.024 0.000 1.383 112 I HN 0.086 nan 8.210 nan 0.000 0.617 113 L N 2.160 123.391 121.223 0.013 0.000 2.330 113 L HA 0.548 4.889 4.340 0.001 0.000 0.271 113 L C -0.096 176.777 176.870 0.005 0.000 1.013 113 L CA -0.932 53.914 54.840 0.009 0.000 0.816 113 L CB 1.334 43.407 42.059 0.023 0.000 1.287 113 L HN 0.559 nan 8.230 nan 0.000 0.435 114 R N 1.645 122.142 120.500 -0.005 0.000 2.664 114 R HA 0.335 4.675 4.340 0.001 0.000 0.281 114 R C -2.514 173.837 176.300 0.086 0.000 1.383 114 R CA -2.209 53.872 56.100 -0.031 0.000 1.563 114 R CB 0.023 30.215 30.300 -0.180 0.000 1.131 114 R HN 0.268 nan 8.270 nan 0.000 0.599 115 P HA -0.098 nan 4.420 nan 0.000 0.263 115 P C -0.144 177.263 177.300 0.178 0.000 1.175 115 P CA 0.436 63.610 63.100 0.123 0.000 0.761 115 P CB 0.620 32.382 31.700 0.103 0.000 0.794 116 D N 2.354 122.806 120.400 0.087 0.000 2.525 116 D HA -0.054 4.587 4.640 0.001 0.000 0.235 116 D C 0.800 177.049 176.300 -0.086 0.000 1.137 116 D CA 0.478 54.402 54.000 -0.127 0.000 0.868 116 D CB 0.621 41.339 40.800 -0.137 0.000 1.180 116 D HN 0.334 nan 8.370 nan 0.000 0.465 117 R N 2.836 123.208 120.500 -0.213 0.000 2.489 117 R HA 0.107 4.448 4.340 0.001 0.000 0.287 117 R C -2.267 174.010 176.300 -0.039 0.000 1.053 117 R CA -1.065 55.004 56.100 -0.052 0.000 1.036 117 R CB 0.199 30.469 30.300 -0.049 0.000 0.966 117 R HN 0.088 nan 8.270 nan 0.000 0.432 118 P HA -0.096 nan 4.420 nan 0.000 0.263 118 P C 0.080 177.381 177.300 0.002 0.000 1.175 118 P CA 0.170 63.290 63.100 0.034 0.000 0.761 118 P CB 0.637 32.389 31.700 0.088 0.000 0.794 119 Q N 2.701 122.496 119.800 -0.009 0.000 1.993 119 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 119 Q C 0.374 176.366 176.000 -0.012 0.000 0.984 119 Q CA 1.669 57.460 55.803 -0.021 0.000 0.837 119 Q CB -0.177 28.549 28.738 -0.021 0.000 0.902 119 Q HN 0.607 nan 8.270 nan 0.000 0.423 120 K N 1.028 121.430 120.400 0.002 0.000 2.267 120 K HA 0.507 4.828 4.320 0.001 0.000 0.246 120 K C -2.687 173.929 176.600 0.027 0.000 0.954 120 K CA -2.319 53.976 56.287 0.013 0.000 0.824 120 K CB 1.458 33.973 32.500 0.026 0.000 1.167 120 K HN -0.174 nan 8.250 nan 0.000 0.431 121 P HA -0.050 nan 4.420 nan 0.000 0.268 121 P C -0.311 177.037 177.300 0.080 0.000 1.208 121 P CA 0.237 63.292 63.100 -0.076 0.000 0.777 121 P CB -0.047 31.528 31.700 -0.209 0.000 0.875 122 F N -1.580 118.428 119.950 0.097 0.000 2.656 122 F HA -0.243 4.284 4.527 0.001 0.000 0.381 122 F C 1.392 177.083 175.800 -0.181 0.000 0.603 122 F CA 1.132 59.068 58.000 -0.106 0.000 1.335 122 F CB -2.202 36.718 39.000 -0.132 0.000 1.836 122 F HN 0.238 nan 8.300 nan 0.000 0.290 123 D N 0.676 121.102 120.400 0.042 0.000 2.117 123 D HA -0.066 4.574 4.640 0.001 0.000 0.197 123 D C 1.020 177.290 176.300 -0.050 0.000 0.987 123 D CA 1.894 55.890 54.000 -0.007 0.000 0.829 123 D CB 0.070 40.877 40.800 0.013 0.000 0.961 123 D HN 0.435 nan 8.370 nan 0.000 0.460 124 K N -0.629 119.765 120.400 -0.010 0.000 2.565 124 K HA 0.202 4.522 4.320 0.001 0.000 0.251 124 K C -1.799 174.915 176.600 0.190 0.000 0.956 124 K CA -0.517 55.751 56.287 -0.033 0.000 0.809 124 K CB 1.159 33.615 32.500 -0.072 0.000 1.267 124 K HN -0.314 nan 8.250 nan 0.000 0.438 125 F N 3.765 123.626 119.950 -0.148 0.000 2.458 125 F HA 0.501 5.028 4.527 0.001 0.000 0.336 125 F C -0.432 175.235 175.800 -0.222 0.000 1.114 125 F CA -1.141 56.826 58.000 -0.054 0.000 0.987 125 F CB 0.949 39.944 39.000 -0.009 0.000 1.130 125 F HN 0.340 nan 8.300 nan 0.000 0.458 126 F N 4.546 124.594 119.950 0.164 0.000 2.420 126 F HA 0.619 5.147 4.527 0.001 0.000 0.342 126 F C 0.278 176.081 175.800 0.005 0.000 1.113 126 F CA -0.847 57.200 58.000 0.079 0.000 1.059 126 F CB 1.317 40.332 39.000 0.025 0.000 1.128 126 F HN 0.277 nan 8.300 nan 0.000 0.475 127 I N -0.335 120.284 120.570 0.081 0.000 2.828 127 I HA 0.874 5.045 4.170 0.001 0.000 0.302 127 I C -1.642 174.419 176.117 -0.093 0.000 1.101 127 I CA -0.614 60.634 61.300 -0.086 0.000 1.031 127 I CB 2.471 40.300 38.000 -0.285 0.000 1.231 127 I HN 0.475 nan 8.210 nan 0.000 0.427 128 D N 2.025 122.398 120.400 -0.045 0.000 2.653 128 D HA 0.444 5.085 4.640 0.001 0.000 0.258 128 D C -2.045 174.292 176.300 0.063 0.000 1.252 128 D CA -0.317 53.761 54.000 0.130 0.000 0.777 128 D CB 1.685 42.576 40.800 0.151 0.000 1.339 128 D HN 0.560 nan 8.370 nan 0.000 0.422 129 Y N 0.582 121.024 120.300 0.236 0.000 2.387 129 Y HA 0.581 5.131 4.550 0.001 0.000 0.336 129 Y C 0.148 176.132 175.900 0.140 0.000 1.067 129 Y CA -0.715 57.488 58.100 0.171 0.000 1.114 129 Y CB 1.497 40.018 38.460 0.103 0.000 1.208 129 Y HN 0.205 nan 8.280 nan 0.000 0.458 130 I N 2.398 123.155 120.570 0.312 0.000 2.437 130 I HA 0.711 4.881 4.170 0.001 0.000 0.298 130 I C 0.420 176.658 176.117 0.201 0.000 0.984 130 I CA -0.134 61.264 61.300 0.165 0.000 1.214 130 I CB 1.475 39.489 38.000 0.023 0.000 1.365 130 I HN 0.828 nan 8.210 nan 0.000 0.469 131 G N 5.623 114.468 108.800 0.075 0.000 2.354 131 G HA2 0.035 3.995 3.960 0.001 0.000 0.582 131 G HA3 0.035 3.995 3.960 0.001 0.000 0.582 131 G C -3.235 171.631 174.900 -0.056 0.000 1.316 131 G CA -1.111 43.896 45.100 -0.156 0.000 0.995 131 G HN 0.404 nan 8.290 nan 0.000 0.573 132 P HA 0.644 nan 4.420 nan 0.000 0.278 132 P C -0.070 177.002 177.300 -0.379 0.000 1.238 132 P CA -0.489 62.174 63.100 -0.729 0.000 0.794 132 P CB 0.788 32.230 31.700 -0.430 0.000 0.955 133 L N 2.639 123.645 121.223 -0.361 0.000 2.332 133 L HA 0.515 4.855 4.340 0.001 0.000 0.269 133 L C -2.097 174.812 176.870 0.064 0.000 1.016 133 L CA -2.668 52.059 54.840 -0.189 0.000 0.809 133 L CB 1.036 42.801 42.059 -0.490 0.000 1.280 133 L HN 0.214 nan 8.230 nan 0.000 0.447 134 P HA 0.049 nan 4.420 nan 0.000 0.261 134 P C -2.498 175.001 177.300 0.331 0.000 1.183 134 P CA -0.888 62.334 63.100 0.203 0.000 0.761 134 P CB -0.512 31.302 31.700 0.191 0.000 0.785 135 P HA -0.060 nan 4.420 nan 0.000 0.251 135 P C 0.150 177.461 177.300 0.019 0.000 1.154 135 P CA 0.947 64.119 63.100 0.119 0.000 0.805 135 P CB -0.042 31.685 31.700 0.045 0.000 0.759 136 S N 3.733 119.351 115.700 -0.137 0.000 2.449 136 S HA 0.156 4.626 4.470 0.001 0.000 0.310 136 S C 0.377 174.785 174.600 -0.319 0.000 1.096 136 S CA -0.387 57.578 58.200 -0.393 0.000 1.095 136 S CB 0.155 62.751 63.200 -1.006 0.000 1.007 136 S HN 0.412 nan 8.310 nan 0.000 0.474 137 Q N 2.614 122.265 119.800 -0.248 0.000 2.450 137 Q HA -0.246 4.094 4.340 0.001 0.000 0.255 137 Q C 0.966 176.872 176.000 -0.157 0.000 1.003 137 Q CA 1.300 56.950 55.803 -0.254 0.000 1.097 137 Q CB -2.051 26.345 28.738 -0.569 0.000 1.544 137 Q HN 1.745 nan 8.270 nan 0.000 0.531 138 G N -1.631 107.088 108.800 -0.135 0.000 2.176 138 G HA2 -0.340 3.620 3.960 0.001 0.000 0.253 138 G HA3 -0.340 3.620 3.960 0.001 0.000 0.253 138 G C -0.222 174.536 174.900 -0.237 0.000 0.979 138 G CA 0.442 45.429 45.100 -0.187 0.000 0.641 138 G HN 0.347 nan 8.290 nan 0.000 0.530 139 Y N -1.033 119.242 120.300 -0.041 0.000 2.387 139 Y HA 0.693 5.243 4.550 0.001 0.000 0.330 139 Y C 1.413 177.522 175.900 0.348 0.000 1.133 139 Y CA -0.635 57.559 58.100 0.156 0.000 1.152 139 Y CB 1.500 40.079 38.460 0.197 0.000 1.215 139 Y HN -0.043 nan 8.280 nan 0.000 0.466 140 L N 0.667 122.231 121.223 0.570 0.000 2.902 140 L HA 0.287 4.627 4.340 0.001 0.000 0.254 140 L C -1.032 175.815 176.870 -0.039 0.000 1.115 140 L CA -0.052 54.958 54.840 0.284 0.000 0.947 140 L CB 0.501 42.550 42.059 -0.016 0.000 1.369 140 L HN 0.518 nan 8.230 nan 0.000 0.538 141 Y N -0.686 119.818 120.300 0.340 0.000 2.536 141 Y HA 0.608 5.158 4.550 0.000 0.000 0.347 141 Y C -0.359 175.695 175.900 0.257 0.000 1.000 141 Y CA -1.179 57.027 58.100 0.177 0.000 1.051 141 Y CB 2.117 40.642 38.460 0.110 0.000 1.259 141 Y HN -0.447 nan 8.280 nan 0.000 0.468 142 V N 3.592 123.688 119.914 0.304 0.000 2.417 142 V HA 0.306 4.426 4.120 0.001 0.000 0.291 142 V C -0.661 175.628 176.094 0.325 0.000 1.024 142 V CA -0.820 61.638 62.300 0.263 0.000 0.861 142 V CB 1.588 33.431 31.823 0.034 0.000 0.985 142 V HN 0.558 nan 8.190 nan 0.000 0.436 143 L N 6.743 128.131 121.223 0.275 0.000 2.319 143 L HA 0.522 4.862 4.340 0.001 0.000 0.280 143 L C -0.325 176.582 176.870 0.063 0.000 1.099 143 L CA 0.577 55.381 54.840 -0.060 0.000 0.828 143 L CB 1.100 43.087 42.059 -0.119 0.000 1.150 143 L HN 0.483 nan 8.230 nan 0.000 0.442 144 V N 5.893 125.798 119.914 -0.015 0.000 2.459 144 V HA 0.524 4.645 4.120 0.001 0.000 0.295 144 V C -0.487 175.623 176.094 0.026 0.000 1.029 144 V CA -0.666 61.654 62.300 0.032 0.000 0.874 144 V CB 1.774 33.605 31.823 0.012 0.000 0.985 144 V HN 0.500 nan 8.190 nan 0.000 0.438 145 V N 5.419 125.384 119.914 0.086 0.000 2.409 145 V HA 0.449 4.569 4.120 0.001 0.000 0.290 145 V C -0.415 175.708 176.094 0.048 0.000 1.017 145 V CA -0.533 61.797 62.300 0.050 0.000 0.841 145 V CB 1.880 33.745 31.823 0.069 0.000 1.003 145 V HN 0.608 nan 8.190 nan 0.000 0.426 146 V N 3.370 123.299 119.914 0.025 0.000 2.384 146 V HA 0.332 4.452 4.120 0.001 0.000 0.287 146 V C -0.069 176.067 176.094 0.071 0.000 1.020 146 V CA -0.641 61.682 62.300 0.038 0.000 0.850 146 V CB 1.868 33.721 31.823 0.050 0.000 0.987 146 V HN 0.971 nan 8.190 nan 0.000 0.436 147 D N 3.979 124.403 120.400 0.039 0.000 2.417 147 D HA 0.246 4.886 4.640 0.001 0.000 0.250 147 D C 1.415 177.844 176.300 0.214 0.000 1.166 147 D CA 0.829 54.922 54.000 0.155 0.000 0.881 147 D CB 1.702 42.564 40.800 0.104 0.000 1.164 147 D HN 0.582 nan 8.370 nan 0.000 0.467 148 G N 3.943 112.957 108.800 0.357 0.000 2.446 148 G HA2 -0.303 3.658 3.960 0.001 0.000 0.217 148 G HA3 -0.303 3.658 3.960 0.001 0.000 0.217 148 G C 1.305 176.306 174.900 0.168 0.000 1.168 148 G CA 0.571 45.895 45.100 0.374 0.000 0.771 148 G HN 0.541 nan 8.290 nan 0.000 0.551 149 M N 1.380 121.046 119.600 0.110 0.000 2.081 149 M HA -0.065 4.416 4.480 0.001 0.000 0.261 149 M C 2.786 179.096 176.300 0.016 0.000 1.075 149 M CA 2.422 57.748 55.300 0.043 0.000 1.133 149 M CB -0.990 31.615 32.600 0.008 0.000 1.330 149 M HN 0.396 nan 8.290 nan 0.000 0.414 150 T N -3.224 111.327 114.554 -0.006 0.000 3.009 150 T HA 0.258 4.608 4.350 0.001 0.000 0.258 150 T C 1.521 176.230 174.700 0.015 0.000 1.063 150 T CA 1.202 63.291 62.100 -0.017 0.000 1.139 150 T CB -0.133 68.692 68.868 -0.071 0.000 0.890 150 T HN 0.642 nan 8.240 nan 0.000 0.471 151 G N 0.761 109.574 108.800 0.021 0.000 2.175 151 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 151 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 151 G C -0.056 174.819 174.900 -0.043 0.000 0.982 151 G CA -0.148 44.947 45.100 -0.008 0.000 0.641 151 G HN 0.606 nan 8.290 nan 0.000 0.527 152 F N 2.447 122.269 119.950 -0.214 0.000 2.629 152 F HA 0.450 4.978 4.527 0.001 0.000 0.377 152 F C 0.793 176.328 175.800 -0.441 0.000 1.101 152 F CA 1.617 59.392 58.000 -0.375 0.000 1.301 152 F CB 0.801 39.489 39.000 -0.520 0.000 1.062 152 F HN 0.018 nan 8.300 nan 0.000 0.583 153 T N 5.969 120.084 114.554 -0.733 0.000 2.848 153 T HA 0.246 4.596 4.350 0.001 0.000 0.285 153 T C -1.066 173.322 174.700 -0.521 0.000 0.995 153 T CA -0.473 61.369 62.100 -0.429 0.000 0.970 153 T CB 0.821 69.512 68.868 -0.295 0.000 0.976 153 T HN 0.434 nan 8.240 nan 0.000 0.441 154 W N 3.596 124.832 121.300 -0.106 0.000 2.551 154 W HA 0.621 5.282 4.660 0.001 0.000 0.330 154 W C -0.843 175.575 176.519 -0.169 0.000 1.063 154 W CA -0.867 56.411 57.345 -0.111 0.000 1.222 154 W CB 1.259 30.761 29.460 0.069 0.000 1.349 154 W HN 0.312 nan 8.180 nan 0.000 0.536 155 L N 3.229 124.355 121.223 -0.162 0.000 2.362 155 L HA 0.490 4.830 4.340 0.001 0.000 0.275 155 L C -1.371 175.264 176.870 -0.392 0.000 0.998 155 L CA -1.036 53.711 54.840 -0.155 0.000 0.820 155 L CB 1.545 43.530 42.059 -0.124 0.000 1.270 155 L HN 0.285 nan 8.230 nan 0.000 0.415 156 Y N 2.461 122.817 120.300 0.093 0.000 2.386 156 Y HA 0.398 4.949 4.550 0.001 0.000 0.334 156 Y C -2.395 173.604 175.900 0.165 0.000 1.002 156 Y CA -2.450 55.714 58.100 0.106 0.000 1.068 156 Y CB 2.037 40.565 38.460 0.113 0.000 1.203 156 Y HN 0.367 nan 8.280 nan 0.000 0.443 157 P HA 0.225 nan 4.420 nan 0.000 0.281 157 P C -0.375 177.223 177.300 0.495 0.000 1.252 157 P CA -0.214 63.092 63.100 0.344 0.000 0.778 157 P CB 1.189 32.892 31.700 0.004 0.000 0.895 158 T N -0.802 114.167 114.554 0.693 0.000 2.896 158 T HA 0.414 4.765 4.350 0.001 0.000 0.297 158 T C 0.581 175.651 174.700 0.616 0.000 1.108 158 T CA -0.816 61.680 62.100 0.661 0.000 1.004 158 T CB 1.753 70.903 68.868 0.471 0.000 1.159 158 T HN 0.144 nan 8.240 nan 0.000 0.499 159 K N 0.354 120.959 120.400 0.341 0.000 2.361 159 K HA 0.513 4.834 4.320 0.001 0.000 0.196 159 K C 0.679 177.395 176.600 0.193 0.000 1.039 159 K CA 0.318 56.715 56.287 0.184 0.000 1.001 159 K CB 0.453 32.925 32.500 -0.047 0.000 0.795 159 K HN 0.767 nan 8.250 nan 0.000 0.495 160 A N 1.620 124.461 122.820 0.036 0.000 2.549 160 A HA 0.407 4.728 4.320 0.001 0.000 0.297 160 A C -2.795 174.373 177.584 -0.692 0.000 1.061 160 A CA -1.409 50.458 52.037 -0.283 0.000 0.690 160 A CB 1.208 20.085 19.000 -0.204 0.000 1.287 160 A HN -0.174 nan 8.150 nan 0.000 0.402 161 P HA 0.212 nan 4.420 nan 0.000 0.231 161 P C -0.393 176.342 177.300 -0.941 0.000 1.811 161 P CA 0.256 62.365 63.100 -1.653 0.000 1.051 161 P CB -0.145 30.659 31.700 -1.493 0.000 1.951 162 S N -0.307 115.044 115.700 -0.583 0.000 2.542 162 S HA 0.392 4.862 4.470 0.001 0.000 0.293 162 S C 1.195 175.701 174.600 -0.158 0.000 1.089 162 S CA -0.418 57.597 58.200 -0.309 0.000 0.961 162 S CB 0.946 64.014 63.200 -0.220 0.000 1.062 162 S HN 0.081 nan 8.310 nan 0.000 0.483 163 T N 2.687 117.149 114.554 -0.153 0.000 2.653 163 T HA -0.189 4.161 4.350 0.001 0.000 0.268 163 T C 1.991 176.658 174.700 -0.055 0.000 1.035 163 T CA 2.362 64.402 62.100 -0.099 0.000 1.154 163 T CB -1.035 67.814 68.868 -0.031 0.000 0.862 163 T HN 0.761 nan 8.240 nan 0.000 0.441 164 S N 2.336 118.012 115.700 -0.041 0.000 2.369 164 S HA -0.212 4.258 4.470 0.001 0.000 0.225 164 S C 2.599 177.190 174.600 -0.015 0.000 1.043 164 S CA 1.322 59.510 58.200 -0.020 0.000 1.074 164 S CB -1.030 62.161 63.200 -0.015 0.000 0.962 164 S HN 0.679 nan 8.310 nan 0.000 0.433 165 A N 1.628 124.453 122.820 0.008 0.000 1.902 165 A HA -0.109 4.211 4.320 0.001 0.000 0.217 165 A C 2.406 180.021 177.584 0.051 0.000 1.181 165 A CA 2.097 54.175 52.037 0.069 0.000 0.623 165 A CB -1.529 17.547 19.000 0.127 0.000 0.818 165 A HN 0.532 nan 8.150 nan 0.000 0.443 166 T N -0.273 114.313 114.554 0.052 0.000 2.684 166 T HA -0.146 4.204 4.350 0.001 0.000 0.267 166 T C 1.864 176.431 174.700 -0.223 0.000 1.036 166 T CA 1.638 63.707 62.100 -0.052 0.000 1.148 166 T CB -0.590 68.231 68.868 -0.078 0.000 0.863 166 T HN 0.140 nan 8.240 nan 0.000 0.436 167 V N 1.531 121.292 119.914 -0.255 0.000 2.287 167 V HA -0.210 3.911 4.120 0.001 0.000 0.248 167 V C 2.546 178.480 176.094 -0.266 0.000 1.053 167 V CA 1.652 63.673 62.300 -0.465 0.000 1.027 167 V CB -0.509 31.104 31.823 -0.350 0.000 0.646 167 V HN 0.477 nan 8.190 nan 0.000 0.447 168 K N -0.004 120.323 120.400 -0.122 0.000 2.032 168 K HA -0.168 4.153 4.320 0.001 0.000 0.209 168 K C 2.383 178.924 176.600 -0.099 0.000 1.048 168 K CA 1.910 58.169 56.287 -0.047 0.000 0.927 168 K CB -0.364 32.144 32.500 0.014 0.000 0.712 168 K HN 0.437 nan 8.250 nan 0.000 0.441 169 S N 1.538 117.117 115.700 -0.201 0.000 2.356 169 S HA -0.078 4.392 4.470 0.001 0.000 0.223 169 S C 1.973 176.235 174.600 -0.563 0.000 1.032 169 S CA 1.029 58.925 58.200 -0.507 0.000 1.005 169 S CB -0.241 62.571 63.200 -0.648 0.000 0.867 169 S HN 0.196 nan 8.310 nan 0.000 0.449 170 L N 1.804 122.813 121.223 -0.356 0.000 2.201 170 L HA -0.064 4.277 4.340 0.001 0.000 0.212 170 L C 2.042 178.955 176.870 0.071 0.000 1.105 170 L CA 0.654 55.399 54.840 -0.159 0.000 0.775 170 L CB -0.652 41.315 42.059 -0.153 0.000 0.913 170 L HN 0.290 nan 8.230 nan 0.000 0.440 171 N N -0.210 118.541 118.700 0.084 0.000 2.223 171 N HA -0.138 4.603 4.740 0.001 0.000 0.185 171 N C 1.836 177.401 175.510 0.092 0.000 1.016 171 N CA 1.068 54.222 53.050 0.172 0.000 0.863 171 N CB -0.110 38.476 38.487 0.165 0.000 0.983 171 N HN 0.157 nan 8.380 nan 0.000 0.429 172 V N 1.257 121.191 119.914 0.033 0.000 2.302 172 V HA -0.135 3.985 4.120 0.001 0.000 0.243 172 V C 2.342 178.483 176.094 0.078 0.000 1.036 172 V CA 0.839 63.186 62.300 0.079 0.000 1.020 172 V CB -0.508 31.402 31.823 0.144 0.000 0.657 172 V HN 0.179 nan 8.190 nan 0.000 0.453 173 L N 1.410 122.642 121.223 0.014 0.000 2.012 173 L HA -0.156 4.185 4.340 0.001 0.000 0.210 173 L C 2.408 179.251 176.870 -0.045 0.000 1.073 173 L CA 2.876 57.672 54.840 -0.074 0.000 0.748 173 L CB -1.347 40.598 42.059 -0.191 0.000 0.891 173 L HN 0.579 nan 8.230 nan 0.000 0.431 174 T N -3.777 110.797 114.554 0.034 0.000 3.439 174 T HA 0.066 4.417 4.350 0.001 0.000 0.251 174 T C 1.411 176.114 174.700 0.006 0.000 1.108 174 T CA 0.656 62.775 62.100 0.031 0.000 0.982 174 T CB -0.703 68.205 68.868 0.067 0.000 1.024 174 T HN 0.329 nan 8.240 nan 0.000 0.573 175 S N 0.685 116.401 115.700 0.026 0.000 2.527 175 S HA 0.174 4.645 4.470 0.001 0.000 0.222 175 S C 1.564 176.171 174.600 0.013 0.000 0.985 175 S CA -0.058 58.156 58.200 0.024 0.000 0.921 175 S CB -0.118 63.115 63.200 0.055 0.000 0.772 175 S HN 0.446 nan 8.310 nan 0.000 0.529 176 I N 1.156 121.736 120.570 0.018 0.000 2.368 176 I HA 0.325 4.495 4.170 0.001 0.000 0.238 176 I C 1.075 177.121 176.117 -0.118 0.000 1.076 176 I CA 0.515 61.831 61.300 0.026 0.000 1.397 176 I CB -1.325 36.770 38.000 0.160 0.000 1.141 176 I HN 0.189 nan 8.210 nan 0.000 0.430 177 A N 0.294 122.998 122.820 -0.193 0.000 2.610 177 A HA 0.696 5.016 4.320 0.001 0.000 0.291 177 A C -1.098 176.313 177.584 -0.289 0.000 1.086 177 A CA -0.469 51.308 52.037 -0.434 0.000 0.677 177 A CB 1.320 19.613 19.000 -1.179 0.000 1.278 177 A HN 0.074 nan 8.150 nan 0.000 0.414 178 I N 2.440 122.827 120.570 -0.305 0.000 2.336 178 I HA 0.393 4.564 4.170 0.001 0.000 0.292 178 I C -1.989 173.965 176.117 -0.270 0.000 0.991 178 I CA -1.901 59.253 61.300 -0.244 0.000 1.227 178 I CB 2.039 39.905 38.000 -0.224 0.000 1.366 178 I HN 0.487 nan 8.210 nan 0.000 0.466 179 P HA 0.270 nan 4.420 nan 0.000 0.281 179 P C -0.241 176.896 177.300 -0.272 0.000 1.249 179 P CA -0.556 62.285 63.100 -0.431 0.000 0.810 179 P CB 1.497 32.623 31.700 -0.956 0.000 1.008 180 K N 0.025 120.309 120.400 -0.194 0.000 2.062 180 K HA 0.079 4.399 4.320 0.001 0.000 0.205 180 K C 0.362 176.892 176.600 -0.116 0.000 1.051 180 K CA 1.058 57.264 56.287 -0.134 0.000 0.941 180 K CB 0.003 32.448 32.500 -0.091 0.000 0.719 180 K HN 0.258 nan 8.250 nan 0.000 0.440 181 V N 1.425 121.258 119.914 -0.135 0.000 2.709 181 V HA 0.352 4.472 4.120 0.001 0.000 0.308 181 V C -0.794 175.204 176.094 -0.159 0.000 1.062 181 V CA -0.800 61.437 62.300 -0.105 0.000 0.901 181 V CB 2.175 33.969 31.823 -0.049 0.000 1.003 181 V HN 0.070 nan 8.190 nan 0.000 0.425 182 I N 3.098 123.568 120.570 -0.167 0.000 2.382 182 I HA 0.395 4.565 4.170 0.001 0.000 0.286 182 I C -0.542 175.416 176.117 -0.265 0.000 1.002 182 I CA -0.419 60.796 61.300 -0.141 0.000 1.135 182 I CB 1.304 39.282 38.000 -0.037 0.000 1.288 182 I HN 0.709 nan 8.210 nan 0.000 0.448 183 H N 5.416 124.249 119.070 -0.396 0.000 2.527 183 H HA 0.561 5.118 4.556 0.001 0.000 0.321 183 H C -0.294 174.875 175.328 -0.264 0.000 1.087 183 H CA -0.070 55.737 56.048 -0.401 0.000 1.337 183 H CB 0.954 30.351 29.762 -0.609 0.000 1.440 183 H HN 0.640 nan 8.280 nan 0.000 0.490 184 S N 2.649 118.151 115.700 -0.329 0.000 2.651 184 S HA 0.321 4.792 4.470 0.001 0.000 0.279 184 S C -0.906 173.781 174.600 0.145 0.000 1.148 184 S CA -1.075 57.063 58.200 -0.103 0.000 0.837 184 S CB 1.631 64.584 63.200 -0.412 0.000 1.138 184 S HN 0.738 nan 8.310 nan 0.000 0.478 185 D N 0.006 120.603 120.400 0.328 0.000 2.414 185 D HA 0.184 4.824 4.640 0.001 0.000 0.251 185 D C 0.017 176.575 176.300 0.429 0.000 1.252 185 D CA -0.466 53.742 54.000 0.347 0.000 0.999 185 D CB 0.026 40.983 40.800 0.260 0.000 1.093 185 D HN 0.639 nan 8.370 nan 0.000 0.515 186 Q N -0.609 119.338 119.800 0.245 0.000 2.296 186 Q HA 0.293 4.633 4.340 0.001 0.000 0.273 186 Q C 0.246 176.259 176.000 0.023 0.000 0.900 186 Q CA -0.517 55.366 55.803 0.133 0.000 0.993 186 Q CB 0.586 29.325 28.738 0.002 0.000 1.132 186 Q HN 0.544 nan 8.270 nan 0.000 0.439 187 G N -0.260 108.562 108.800 0.036 0.000 2.467 187 G HA2 0.277 4.238 3.960 0.001 0.000 0.257 187 G HA3 0.277 4.238 3.960 0.001 0.000 0.257 187 G C 0.945 175.705 174.900 -0.233 0.000 1.227 187 G CA 0.056 45.071 45.100 -0.142 0.000 0.835 187 G HN 0.352 nan 8.290 nan 0.000 0.556 188 A N 2.007 124.692 122.820 -0.225 0.000 1.958 188 A HA -0.063 4.258 4.320 0.001 0.000 0.221 188 A C 2.793 180.222 177.584 -0.259 0.000 1.178 188 A CA 2.795 54.715 52.037 -0.196 0.000 0.642 188 A CB -0.814 18.084 19.000 -0.169 0.000 0.816 188 A HN 1.489 nan 8.150 nan 0.000 0.453 189 A N -1.226 121.312 122.820 -0.470 0.000 1.917 189 A HA -0.063 4.257 4.320 0.001 0.000 0.219 189 A C 1.753 179.049 177.584 -0.480 0.000 1.182 189 A CA 1.963 53.642 52.037 -0.596 0.000 0.633 189 A CB -0.653 17.779 19.000 -0.946 0.000 0.819 189 A HN 0.599 nan 8.150 nan 0.000 0.448 190 F N -0.603 119.284 119.950 -0.106 0.000 2.717 190 F HA 0.115 4.643 4.527 0.001 0.000 0.295 190 F C 2.214 178.194 175.800 0.300 0.000 1.117 190 F CA 0.926 58.891 58.000 -0.059 0.000 1.361 190 F CB -0.851 38.173 39.000 0.040 0.000 1.112 190 F HN 0.198 nan 8.300 nan 0.000 0.594 191 T N -2.242 112.447 114.554 0.225 0.000 3.129 191 T HA 0.072 4.422 4.350 0.001 0.000 0.251 191 T C 0.948 175.691 174.700 0.071 0.000 1.117 191 T CA 0.256 62.384 62.100 0.046 0.000 1.034 191 T CB -0.687 68.094 68.868 -0.146 0.000 0.968 191 T HN 0.149 nan 8.240 nan 0.000 0.526 192 S N 1.841 117.613 115.700 0.120 0.000 2.585 192 S HA 0.228 4.698 4.470 0.001 0.000 0.273 192 S C 1.691 176.390 174.600 0.166 0.000 1.339 192 S CA -0.090 58.170 58.200 0.100 0.000 1.028 192 S CB 1.321 64.564 63.200 0.072 0.000 0.906 192 S HN 0.414 nan 8.310 nan 0.000 0.528 193 S N 2.298 118.064 115.700 0.111 0.000 2.383 193 S HA -0.133 4.337 4.470 0.001 0.000 0.227 193 S C 1.709 176.399 174.600 0.150 0.000 1.026 193 S CA 1.380 59.648 58.200 0.115 0.000 0.981 193 S CB -1.649 61.593 63.200 0.070 0.000 0.818 193 S HN 0.841 nan 8.310 nan 0.000 0.472 194 T N 1.658 116.305 114.554 0.155 0.000 2.759 194 T HA -0.058 4.292 4.350 0.001 0.000 0.269 194 T C 1.276 176.141 174.700 0.275 0.000 1.042 194 T CA 1.517 63.723 62.100 0.177 0.000 1.140 194 T CB -0.590 68.364 68.868 0.143 0.000 0.864 194 T HN 0.435 nan 8.240 nan 0.000 0.455 195 F N 2.223 122.258 119.950 0.141 0.000 2.084 195 F HA 0.118 4.645 4.527 0.000 0.000 0.296 195 F C 2.551 178.517 175.800 0.276 0.000 1.111 195 F CA 0.609 58.726 58.000 0.196 0.000 1.224 195 F CB -1.053 38.060 39.000 0.188 0.000 0.991 195 F HN 0.149 nan 8.300 nan 0.000 0.471 196 A N -0.017 122.925 122.820 0.204 0.000 1.903 196 A HA -0.310 4.011 4.320 0.001 0.000 0.219 196 A C 2.147 179.750 177.584 0.031 0.000 1.191 196 A CA 2.296 54.384 52.037 0.084 0.000 0.638 196 A CB -1.138 17.943 19.000 0.136 0.000 0.823 196 A HN 0.538 nan 8.150 nan 0.000 0.451 197 E N -1.799 118.451 120.200 0.083 0.000 2.051 197 E HA -0.234 4.117 4.350 0.001 0.000 0.192 197 E C 1.707 178.335 176.600 0.047 0.000 0.991 197 E CA 1.470 57.905 56.400 0.058 0.000 0.799 197 E CB -0.280 29.469 29.700 0.081 0.000 0.748 197 E HN 0.838 nan 8.360 nan 0.000 0.449 198 W N 1.136 122.382 121.300 -0.091 0.000 2.335 198 W HA -0.258 4.402 4.660 0.001 0.000 0.311 198 W C 2.206 178.607 176.519 -0.197 0.000 1.213 198 W CA 2.234 59.509 57.345 -0.115 0.000 1.274 198 W CB -0.363 29.050 29.460 -0.079 0.000 1.148 198 W HN 0.055 nan 8.180 nan 0.000 0.498 199 A N 0.237 122.972 122.820 -0.142 0.000 1.930 199 A HA -0.193 4.128 4.320 0.001 0.000 0.217 199 A C 1.998 179.376 177.584 -0.344 0.000 1.175 199 A CA 1.945 53.749 52.037 -0.389 0.000 0.627 199 A CB -0.880 17.946 19.000 -0.290 0.000 0.815 199 A HN 0.410 nan 8.150 nan 0.000 0.443 200 K N -0.162 120.113 120.400 -0.208 0.000 2.057 200 K HA -0.145 4.176 4.320 0.001 0.000 0.206 200 K C 1.814 178.297 176.600 -0.196 0.000 1.050 200 K CA 1.475 57.668 56.287 -0.157 0.000 0.935 200 K CB -0.177 32.274 32.500 -0.081 0.000 0.715 200 K HN 0.561 nan 8.250 nan 0.000 0.439 201 E N -0.168 119.895 120.200 -0.228 0.000 2.219 201 E HA -0.205 4.146 4.350 0.001 0.000 0.198 201 E C 1.471 177.897 176.600 -0.291 0.000 0.998 201 E CA 1.248 57.507 56.400 -0.235 0.000 0.818 201 E CB 0.109 29.664 29.700 -0.242 0.000 0.741 201 E HN 0.225 nan 8.360 nan 0.000 0.477 202 R N -1.360 118.899 120.500 -0.402 0.000 2.437 202 R HA 0.168 4.509 4.340 0.001 0.000 0.257 202 R C 0.523 176.645 176.300 -0.296 0.000 0.927 202 R CA 0.427 56.289 56.100 -0.395 0.000 1.078 202 R CB 1.255 31.195 30.300 -0.600 0.000 1.161 202 R HN 0.130 nan 8.270 nan 0.000 0.529 203 G N 2.000 110.653 108.800 -0.244 0.000 2.289 203 G HA2 -0.255 3.705 3.960 0.001 0.000 0.280 203 G HA3 -0.255 3.705 3.960 0.001 0.000 0.280 203 G C -0.170 174.624 174.900 -0.177 0.000 1.089 203 G CA -0.114 44.880 45.100 -0.176 0.000 0.939 203 G HN 0.224 nan 8.290 nan 0.000 0.499 204 I N 0.509 120.956 120.570 -0.204 0.000 2.406 204 I HA 0.312 4.483 4.170 0.001 0.000 0.290 204 I C 0.605 176.661 176.117 -0.103 0.000 0.999 204 I CA -1.024 60.170 61.300 -0.178 0.000 1.124 204 I CB 1.604 39.454 38.000 -0.250 0.000 1.289 204 I HN 0.273 nan 8.210 nan 0.000 0.441 205 H N 7.141 126.116 119.070 -0.158 0.000 2.620 205 H HA 0.382 4.938 4.556 0.001 0.000 0.313 205 H C -1.051 174.176 175.328 -0.168 0.000 1.075 205 H CA -0.556 55.412 56.048 -0.133 0.000 1.397 205 H CB 1.017 30.715 29.762 -0.107 0.000 1.446 205 H HN 0.457 nan 8.280 nan 0.000 0.493 206 L N 4.753 125.628 121.223 -0.580 0.000 2.326 206 L HA 0.245 4.586 4.340 0.001 0.000 0.278 206 L C 0.283 176.596 176.870 -0.928 0.000 1.092 206 L CA -0.076 54.372 54.840 -0.654 0.000 0.810 206 L CB 1.226 43.003 42.059 -0.470 0.000 1.153 206 L HN 0.656 nan 8.230 nan 0.000 0.439 207 E N 3.067 122.753 120.200 -0.857 0.000 2.246 207 E HA 0.481 4.832 4.350 0.001 0.000 0.266 207 E C -1.749 174.319 176.600 -0.887 0.000 0.880 207 E CA -0.593 55.437 56.400 -0.618 0.000 0.762 207 E CB 1.504 31.041 29.700 -0.272 0.000 1.180 207 E HN 0.295 nan 8.360 nan 0.000 0.416 208 F N 1.605 121.368 119.950 -0.310 0.000 2.480 208 F HA 0.366 4.894 4.527 0.001 0.000 0.329 208 F C 0.581 176.268 175.800 -0.188 0.000 1.091 208 F CA -0.729 57.104 58.000 -0.279 0.000 0.972 208 F CB 2.124 41.075 39.000 -0.083 0.000 1.150 208 F HN 0.295 nan 8.300 nan 0.000 0.467 209 S N 0.773 116.540 115.700 0.112 0.000 2.573 209 S HA 0.080 4.551 4.470 0.001 0.000 0.277 209 S C 0.232 174.984 174.600 0.254 0.000 1.346 209 S CA -0.497 57.901 58.200 0.329 0.000 1.034 209 S CB 0.445 63.895 63.200 0.416 0.000 0.879 209 S HN 0.616 nan 8.310 nan 0.000 0.528 210 T N 4.502 119.190 114.554 0.224 0.000 2.908 210 T HA 0.097 4.447 4.350 0.001 0.000 0.325 210 T C -2.244 172.579 174.700 0.205 0.000 1.092 210 T CA -0.452 61.746 62.100 0.162 0.000 1.125 210 T CB -0.115 68.793 68.868 0.066 0.000 1.016 210 T HN 0.343 nan 8.240 nan 0.000 0.550 211 P HA 0.070 nan 4.420 nan 0.000 0.265 211 P C -0.542 176.993 177.300 0.391 0.000 1.193 211 P CA 0.042 63.301 63.100 0.264 0.000 0.765 211 P CB -0.159 31.724 31.700 0.305 0.000 0.823 212 Y N 0.449 120.841 120.300 0.153 0.000 2.988 212 Y HA -0.264 4.287 4.550 0.001 0.000 0.193 212 Y C 0.553 176.586 175.900 0.222 0.000 1.388 212 Y CA 0.887 59.077 58.100 0.150 0.000 0.904 212 Y CB -1.941 36.585 38.460 0.109 0.000 1.297 212 Y HN 0.543 nan 8.280 nan 0.000 0.432 213 H N 0.556 119.735 119.070 0.180 0.000 3.006 213 H HA 0.184 4.741 4.556 0.001 0.000 0.304 213 H C -2.586 172.821 175.328 0.133 0.000 1.403 213 H CA -1.545 54.597 56.048 0.157 0.000 1.615 213 H CB 1.659 31.521 29.762 0.165 0.000 1.935 213 H HN 0.004 nan 8.280 nan 0.000 0.626 214 P HA -0.029 nan 4.420 nan 0.000 0.229 214 P C 1.301 178.564 177.300 -0.062 0.000 1.160 214 P CA 0.603 63.699 63.100 -0.007 0.000 0.777 214 P CB 0.505 32.200 31.700 -0.008 0.000 0.814 215 Q N -0.366 119.282 119.800 -0.255 0.000 2.152 215 Q HA -0.150 4.190 4.340 0.001 0.000 0.206 215 Q C 2.153 178.151 176.000 -0.003 0.000 0.985 215 Q CA 2.067 57.766 55.803 -0.173 0.000 0.863 215 Q CB -0.971 27.601 28.738 -0.277 0.000 0.904 215 Q HN 0.236 nan 8.270 nan 0.000 0.422 216 S N -0.165 115.626 115.700 0.152 0.000 2.368 216 S HA -0.084 4.386 4.470 0.001 0.000 0.225 216 S C 1.666 176.325 174.600 0.098 0.000 1.030 216 S CA 1.174 59.508 58.200 0.223 0.000 0.999 216 S CB -0.142 63.310 63.200 0.419 0.000 0.844 216 S HN 0.233 nan 8.310 nan 0.000 0.459 217 S N 1.285 117.075 115.700 0.151 0.000 2.754 217 S HA 0.185 4.656 4.470 0.001 0.000 0.223 217 S C 1.874 176.443 174.600 -0.051 0.000 0.951 217 S CA 0.219 58.497 58.200 0.129 0.000 0.954 217 S CB -0.370 62.962 63.200 0.221 0.000 0.780 217 S HN 0.633 nan 8.310 nan 0.000 0.509 218 G N 2.377 111.106 108.800 -0.119 0.000 2.503 218 G HA2 -0.307 3.653 3.960 0.001 0.000 0.221 218 G HA3 -0.307 3.653 3.960 0.001 0.000 0.221 218 G C 1.411 176.179 174.900 -0.220 0.000 1.131 218 G CA 1.121 46.133 45.100 -0.147 0.000 0.756 218 G HN 0.452 nan 8.290 nan 0.000 0.572 219 K N -0.445 119.698 120.400 -0.429 0.000 2.002 219 K HA 0.018 4.338 4.320 0.001 0.000 0.209 219 K C 2.500 178.936 176.600 -0.275 0.000 1.048 219 K CA 1.314 57.317 56.287 -0.473 0.000 0.930 219 K CB -0.521 31.399 32.500 -0.966 0.000 0.714 219 K HN 0.128 nan 8.250 nan 0.000 0.438 220 V N 0.942 120.734 119.914 -0.203 0.000 2.548 220 V HA -0.149 3.971 4.120 0.001 0.000 0.249 220 V C 1.742 177.816 176.094 -0.033 0.000 1.055 220 V CA 1.614 63.891 62.300 -0.037 0.000 1.065 220 V CB -0.188 31.688 31.823 0.088 0.000 0.681 220 V HN 0.345 nan 8.190 nan 0.000 0.462 221 E N 0.188 120.363 120.200 -0.042 0.000 2.046 221 E HA -0.194 4.156 4.350 0.001 0.000 0.190 221 E C 2.351 178.926 176.600 -0.041 0.000 0.982 221 E CA 0.989 57.376 56.400 -0.023 0.000 0.800 221 E CB -0.411 29.278 29.700 -0.018 0.000 0.756 221 E HN 0.366 nan 8.360 nan 0.000 0.449 222 R N 1.809 122.270 120.500 -0.065 0.000 2.127 222 R HA -0.140 4.201 4.340 0.001 0.000 0.238 222 R C 1.972 178.235 176.300 -0.061 0.000 1.134 222 R CA 1.527 57.589 56.100 -0.064 0.000 0.975 222 R CB -0.316 29.938 30.300 -0.076 0.000 0.865 222 R HN -0.092 nan 8.270 nan 0.000 0.447 223 K N 0.210 120.569 120.400 -0.067 0.000 2.155 223 K HA 0.026 4.346 4.320 0.001 0.000 0.203 223 K C 1.479 178.045 176.600 -0.057 0.000 1.052 223 K CA 1.293 57.539 56.287 -0.068 0.000 0.948 223 K CB -0.184 32.272 32.500 -0.073 0.000 0.728 223 K HN 0.195 nan 8.250 nan 0.000 0.448 224 N N -0.014 118.661 118.700 -0.042 0.000 2.120 224 N HA -0.151 4.590 4.740 0.001 0.000 0.188 224 N C 1.702 177.185 175.510 -0.045 0.000 1.024 224 N CA 1.295 54.323 53.050 -0.036 0.000 0.852 224 N CB -0.675 37.804 38.487 -0.014 0.000 1.003 224 N HN 0.143 nan 8.380 nan 0.000 0.424 225 S N 0.897 116.572 115.700 -0.042 0.000 2.359 225 S HA -0.159 4.311 4.470 0.001 0.000 0.223 225 S C 1.287 175.859 174.600 -0.048 0.000 1.039 225 S CA 1.439 59.614 58.200 -0.042 0.000 1.042 225 S CB -0.280 62.898 63.200 -0.038 0.000 0.915 225 S HN 0.238 nan 8.310 nan 0.000 0.439 226 D N 1.009 121.378 120.400 -0.053 0.000 2.104 226 D HA -0.076 4.565 4.640 0.001 0.000 0.194 226 D C 1.969 178.232 176.300 -0.062 0.000 0.994 226 D CA 1.198 55.164 54.000 -0.057 0.000 0.830 226 D CB -0.518 40.243 40.800 -0.064 0.000 0.959 226 D HN 0.444 nan 8.370 nan 0.000 0.452 227 I N 1.058 121.586 120.570 -0.069 0.000 2.118 227 I HA -0.313 3.858 4.170 0.001 0.000 0.241 227 I C 2.490 178.565 176.117 -0.069 0.000 1.070 227 I CA 1.360 62.616 61.300 -0.073 0.000 1.327 227 I CB -0.205 37.748 38.000 -0.077 0.000 1.034 227 I HN -0.038 nan 8.210 nan 0.000 0.405 228 K N 0.213 120.570 120.400 -0.071 0.000 2.032 228 K HA -0.236 4.085 4.320 0.001 0.000 0.209 228 K C 2.305 178.873 176.600 -0.052 0.000 1.048 228 K CA 1.528 57.771 56.287 -0.073 0.000 0.927 228 K CB -0.256 32.202 32.500 -0.071 0.000 0.712 228 K HN 0.238 nan 8.250 nan 0.000 0.441 229 R N 0.931 121.404 120.500 -0.046 0.000 2.096 229 R HA -0.147 4.194 4.340 0.001 0.000 0.235 229 R C 2.322 178.602 176.300 -0.032 0.000 1.127 229 R CA 1.043 57.121 56.100 -0.036 0.000 0.968 229 R CB -0.190 30.088 30.300 -0.035 0.000 0.861 229 R HN 0.077 nan 8.270 nan 0.000 0.440 230 L N 0.884 122.085 121.223 -0.037 0.000 2.005 230 L HA -0.083 4.257 4.340 0.001 0.000 0.207 230 L C 2.088 178.947 176.870 -0.018 0.000 1.072 230 L CA 1.527 56.348 54.840 -0.031 0.000 0.744 230 L CB -0.461 41.573 42.059 -0.041 0.000 0.895 230 L HN 0.223 nan 8.230 nan 0.000 0.433 231 L N -0.939 120.273 121.223 -0.017 0.000 1.997 231 L HA -0.339 4.002 4.340 0.001 0.000 0.216 231 L C 2.394 179.272 176.870 0.014 0.000 1.074 231 L CA 2.154 56.999 54.840 0.008 0.000 0.763 231 L CB -1.165 40.895 42.059 0.002 0.000 0.890 231 L HN 0.331 nan 8.230 nan 0.000 0.434 232 T N -0.527 114.024 114.554 -0.004 0.000 2.624 232 T HA -0.276 4.075 4.350 0.001 0.000 0.268 232 T C 1.882 176.584 174.700 0.004 0.000 1.041 232 T CA 1.767 63.867 62.100 -0.001 0.000 1.159 232 T CB -0.184 68.676 68.868 -0.013 0.000 0.863 232 T HN 0.318 nan 8.240 nan 0.000 0.434 233 K N 0.558 120.956 120.400 -0.003 0.000 2.057 233 K HA 0.089 4.410 4.320 0.001 0.000 0.206 233 K C 2.217 178.819 176.600 0.003 0.000 1.050 233 K CA 0.907 57.192 56.287 -0.004 0.000 0.935 233 K CB -0.305 32.189 32.500 -0.011 0.000 0.715 233 K HN 0.300 nan 8.250 nan 0.000 0.439 234 L N 0.840 122.067 121.223 0.006 0.000 2.456 234 L HA -0.084 4.256 4.340 0.001 0.000 0.224 234 L C 1.594 178.478 176.870 0.024 0.000 1.148 234 L CA 0.639 55.487 54.840 0.013 0.000 0.825 234 L CB -0.065 42.002 42.059 0.015 0.000 0.937 234 L HN 0.182 nan 8.230 nan 0.000 0.450 235 L N -0.722 120.518 121.223 0.028 0.000 2.728 235 L HA 0.159 4.499 4.340 0.001 0.000 0.238 235 L C 0.282 177.169 176.870 0.027 0.000 1.143 235 L CA -0.442 54.421 54.840 0.038 0.000 0.937 235 L CB 0.682 42.776 42.059 0.058 0.000 1.225 235 L HN -0.097 nan 8.230 nan 0.000 0.507 236 V N 0.999 120.924 119.914 0.017 0.000 2.540 236 V HA 0.225 4.346 4.120 0.001 0.000 0.297 236 V C 1.509 177.611 176.094 0.013 0.000 1.024 236 V CA 1.056 63.364 62.300 0.013 0.000 1.105 236 V CB 0.271 32.098 31.823 0.007 0.000 0.938 236 V HN 0.656 nan 8.190 nan 0.000 0.482 237 G N 4.546 113.354 108.800 0.013 0.000 2.396 237 G HA2 -0.258 3.702 3.960 0.001 0.000 0.242 237 G HA3 -0.258 3.702 3.960 0.001 0.000 0.242 237 G C 0.470 175.379 174.900 0.015 0.000 1.069 237 G CA 0.359 45.466 45.100 0.012 0.000 0.633 237 G HN 0.650 nan 8.290 nan 0.000 0.517 238 R N 1.151 121.662 120.500 0.019 0.000 2.543 238 R HA 0.525 4.866 4.340 0.001 0.000 0.268 238 R C -2.439 173.878 176.300 0.028 0.000 1.067 238 R CA -1.519 54.594 56.100 0.022 0.000 1.142 238 R CB 0.106 30.421 30.300 0.024 0.000 1.110 238 R HN 0.158 nan 8.270 nan 0.000 0.549 239 P HA 0.028 nan 4.420 nan 0.000 0.274 239 P C -0.384 176.947 177.300 0.052 0.000 1.231 239 P CA -0.262 62.858 63.100 0.033 0.000 0.790 239 P CB 0.429 32.142 31.700 0.022 0.000 0.951 240 T N -1.097 113.502 114.554 0.075 0.000 3.474 240 T HA 0.159 4.510 4.350 0.001 0.000 0.270 240 T C 0.240 175.025 174.700 0.142 0.000 1.079 240 T CA -0.425 61.756 62.100 0.135 0.000 1.110 240 T CB -0.896 68.075 68.868 0.172 0.000 1.087 240 T HN 0.215 nan 8.240 nan 0.000 0.784 241 K N 2.966 123.420 120.400 0.090 0.000 2.598 241 K HA 0.161 4.482 4.320 0.001 0.000 0.226 241 K C 1.174 177.786 176.600 0.021 0.000 1.156 241 K CA -0.727 55.557 56.287 -0.005 0.000 1.122 241 K CB 0.125 32.621 32.500 -0.006 0.000 1.739 241 K HN 0.782 nan 8.250 nan 0.000 0.472 242 W N 0.248 121.588 121.300 0.068 0.000 2.402 242 W HA -0.212 4.449 4.660 0.001 0.000 0.286 242 W C 1.195 177.749 176.519 0.058 0.000 1.221 242 W CA 0.257 57.631 57.345 0.049 0.000 1.257 242 W CB -0.982 28.498 29.460 0.033 0.000 1.120 242 W HN 0.359 nan 8.180 nan 0.000 0.551 243 Y N 3.132 123.132 120.300 -0.500 0.000 2.069 243 Y HA -0.321 4.230 4.550 0.002 0.000 0.278 243 Y C 1.948 177.767 175.900 -0.134 0.000 1.175 243 Y CA 2.729 60.578 58.100 -0.419 0.000 1.134 243 Y CB -0.730 37.396 38.460 -0.556 0.000 0.965 243 Y HN -0.194 nan 8.280 nan 0.000 0.498 244 D N -0.300 120.109 120.400 0.015 0.000 2.371 244 D HA -0.069 4.571 4.640 0.001 0.000 0.221 244 D C 1.887 178.162 176.300 -0.042 0.000 0.986 244 D CA 0.813 54.804 54.000 -0.015 0.000 0.899 244 D CB -0.053 40.778 40.800 0.051 0.000 0.902 244 D HN 0.439 nan 8.370 nan 0.000 0.530 245 L N -0.390 120.829 121.223 -0.006 0.000 2.408 245 L HA 0.102 4.443 4.340 0.001 0.000 0.215 245 L C 2.214 179.074 176.870 -0.017 0.000 1.081 245 L CA 0.073 54.919 54.840 0.011 0.000 0.840 245 L CB 0.038 42.134 42.059 0.062 0.000 1.002 245 L HN 0.013 nan 8.230 nan 0.000 0.468 246 L N 0.632 121.842 121.223 -0.022 0.000 2.010 246 L HA -0.242 4.098 4.340 0.001 0.000 0.219 246 L C -0.155 176.654 176.870 -0.101 0.000 1.077 246 L CA 2.045 56.855 54.840 -0.050 0.000 0.773 246 L CB -1.950 40.070 42.059 -0.065 0.000 0.892 246 L HN 0.226 nan 8.230 nan 0.000 0.436 247 P HA -0.158 nan 4.420 nan 0.000 0.214 247 P C 1.907 179.154 177.300 -0.088 0.000 1.163 247 P CA 1.411 64.445 63.100 -0.111 0.000 0.889 247 P CB -0.040 31.601 31.700 -0.098 0.000 0.790 248 V N -0.490 119.384 119.914 -0.067 0.000 2.282 248 V HA -0.239 3.882 4.120 0.001 0.000 0.249 248 V C 2.473 178.526 176.094 -0.068 0.000 1.057 248 V CA 2.058 64.326 62.300 -0.054 0.000 1.032 248 V CB -1.639 30.164 31.823 -0.033 0.000 0.645 248 V HN -0.036 nan 8.190 nan 0.000 0.447 249 V N 0.067 119.941 119.914 -0.067 0.000 2.255 249 V HA -0.382 3.738 4.120 0.001 0.000 0.247 249 V C 2.530 178.549 176.094 -0.124 0.000 1.051 249 V CA 2.555 64.807 62.300 -0.079 0.000 1.018 249 V CB -0.864 30.922 31.823 -0.062 0.000 0.641 249 V HN 0.671 nan 8.190 nan 0.000 0.445 250 Q N -0.430 119.281 119.800 -0.148 0.000 2.045 250 Q HA -0.283 4.057 4.340 0.001 0.000 0.206 250 Q C 2.261 178.110 176.000 -0.251 0.000 0.991 250 Q CA 2.393 58.062 55.803 -0.223 0.000 0.851 250 Q CB -0.293 28.308 28.738 -0.228 0.000 0.911 250 Q HN 0.517 nan 8.270 nan 0.000 0.418 251 L N 0.710 121.829 121.223 -0.175 0.000 2.017 251 L HA -0.097 4.243 4.340 0.001 0.000 0.208 251 L C 2.336 179.122 176.870 -0.140 0.000 1.073 251 L CA 2.313 57.068 54.840 -0.143 0.000 0.745 251 L CB -1.185 40.826 42.059 -0.081 0.000 0.894 251 L HN 0.332 nan 8.230 nan 0.000 0.432 252 A N -0.480 122.272 122.820 -0.114 0.000 1.873 252 A HA -0.233 4.087 4.320 0.001 0.000 0.218 252 A C 2.290 179.803 177.584 -0.119 0.000 1.193 252 A CA 2.330 54.310 52.037 -0.094 0.000 0.629 252 A CB -1.058 17.898 19.000 -0.073 0.000 0.826 252 A HN 0.505 nan 8.150 nan 0.000 0.447 253 L N -0.550 120.581 121.223 -0.152 0.000 2.217 253 L HA -0.124 4.217 4.340 0.001 0.000 0.211 253 L C 1.927 178.667 176.870 -0.217 0.000 1.107 253 L CA 0.808 55.549 54.840 -0.166 0.000 0.783 253 L CB -0.521 41.435 42.059 -0.173 0.000 0.919 253 L HN 0.366 nan 8.230 nan 0.000 0.442 254 N N -0.034 118.484 118.700 -0.303 0.000 2.409 254 N HA -0.086 4.655 4.740 0.001 0.000 0.179 254 N C 0.944 176.361 175.510 -0.155 0.000 1.032 254 N CA 0.771 53.590 53.050 -0.385 0.000 0.898 254 N CB -0.067 37.970 38.487 -0.750 0.000 0.971 254 N HN 0.327 nan 8.380 nan 0.000 0.441 255 N N 0.048 118.664 118.700 -0.139 0.000 2.273 255 N HA 0.068 4.808 4.740 0.001 0.000 0.231 255 N C -0.590 174.838 175.510 -0.135 0.000 1.134 255 N CA 0.160 53.133 53.050 -0.128 0.000 0.856 255 N CB 0.787 39.193 38.487 -0.136 0.000 1.068 255 N HN -0.026 nan 8.380 nan 0.000 0.510 256 T N 0.902 115.385 114.554 -0.118 0.000 2.767 256 T HA 0.273 4.623 4.350 0.001 0.000 0.288 256 T C 0.014 174.676 174.700 -0.063 0.000 0.963 256 T CA -0.285 61.778 62.100 -0.061 0.000 1.019 256 T CB 0.644 69.484 68.868 -0.046 0.000 0.923 256 T HN 0.017 nan 8.240 nan 0.000 0.468 257 Y N 1.899 122.182 120.300 -0.029 0.000 2.610 257 Y HA 0.161 4.712 4.550 0.001 0.000 0.332 257 Y C 1.322 177.206 175.900 -0.027 0.000 1.201 257 Y CA 0.207 58.293 58.100 -0.023 0.000 1.465 257 Y CB 0.534 38.960 38.460 -0.056 0.000 1.283 257 Y HN 0.512 nan 8.280 nan 0.000 0.563 258 S N 5.277 121.059 115.700 0.136 0.000 2.411 258 S HA 0.240 4.710 4.470 0.001 0.000 0.294 258 S C -1.729 172.915 174.600 0.073 0.000 1.115 258 S CA -1.645 56.605 58.200 0.082 0.000 1.071 258 S CB 0.731 63.975 63.200 0.073 0.000 0.967 258 S HN 0.411 nan 8.310 nan 0.000 0.488 259 P HA -0.136 nan 4.420 nan 0.000 0.218 259 P C 1.329 178.603 177.300 -0.043 0.000 1.146 259 P CA 0.860 63.946 63.100 -0.024 0.000 0.813 259 P CB 0.024 31.696 31.700 -0.047 0.000 0.778 260 V N -1.230 118.661 119.914 -0.038 0.000 2.323 260 V HA -0.172 3.949 4.120 0.001 0.000 0.244 260 V C 2.349 178.445 176.094 0.005 0.000 1.041 260 V CA 1.564 63.818 62.300 -0.077 0.000 1.025 260 V CB -1.302 30.460 31.823 -0.101 0.000 0.656 260 V HN 0.057 nan 8.190 nan 0.000 0.451 261 L N -0.777 120.499 121.223 0.088 0.000 2.179 261 L HA 0.077 4.418 4.340 0.001 0.000 0.208 261 L C 1.297 178.256 176.870 0.148 0.000 1.096 261 L CA 0.683 55.639 54.840 0.192 0.000 0.779 261 L CB -0.473 41.738 42.059 0.252 0.000 0.922 261 L HN 0.308 nan 8.230 nan 0.000 0.443 262 K N -1.047 119.370 120.400 0.027 0.000 3.230 262 K HA -0.209 4.112 4.320 0.001 0.000 0.285 262 K C -1.201 175.181 176.600 -0.364 0.000 1.196 262 K CA 0.663 56.864 56.287 -0.143 0.000 0.838 262 K CB -1.891 30.440 32.500 -0.282 0.000 1.262 262 K HN 0.241 nan 8.250 nan 0.000 0.492 263 Y N -0.611 119.823 120.300 0.223 0.000 2.562 263 Y HA 0.263 4.813 4.550 0.001 0.000 0.345 263 Y C 0.648 176.456 175.900 -0.153 0.000 1.045 263 Y CA -0.792 57.327 58.100 0.031 0.000 1.028 263 Y CB 1.617 40.101 38.460 0.040 0.000 1.297 263 Y HN 0.088 nan 8.280 nan 0.000 0.463 264 T N -1.012 113.438 114.554 -0.173 0.000 2.909 264 T HA 0.295 4.645 4.350 0.001 0.000 0.286 264 T C -2.215 172.505 174.700 0.035 0.000 1.002 264 T CA -2.183 59.819 62.100 -0.162 0.000 1.074 264 T CB 1.708 70.405 68.868 -0.285 0.000 0.984 264 T HN 0.275 nan 8.240 nan 0.000 0.495 265 P HA -0.249 nan 4.420 nan 0.000 0.216 265 P C 1.421 178.873 177.300 0.254 0.000 1.154 265 P CA 1.420 64.578 63.100 0.096 0.000 0.865 265 P CB -0.210 31.488 31.700 -0.004 0.000 0.789 266 H N 0.326 119.539 119.070 0.239 0.000 2.352 266 H HA -0.125 4.431 4.556 0.001 0.000 0.299 266 H C 1.855 177.345 175.328 0.270 0.000 1.097 266 H CA 1.863 58.171 56.048 0.433 0.000 1.311 266 H CB -0.362 29.629 29.762 0.381 0.000 1.377 266 H HN 0.150 nan 8.280 nan 0.000 0.504 267 Q N 0.010 120.035 119.800 0.374 0.000 2.084 267 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 267 Q C 2.807 178.848 176.000 0.068 0.000 0.978 267 Q CA 1.364 57.325 55.803 0.263 0.000 0.844 267 Q CB 0.115 28.992 28.738 0.232 0.000 0.898 267 Q HN 0.439 nan 8.270 nan 0.000 0.426 268 L N -0.115 121.108 121.223 -0.000 0.000 2.201 268 L HA -0.139 4.201 4.340 0.001 0.000 0.212 268 L C 2.067 178.832 176.870 -0.176 0.000 1.105 268 L CA 0.236 55.011 54.840 -0.109 0.000 0.775 268 L CB -0.198 41.813 42.059 -0.080 0.000 0.913 268 L HN 0.273 nan 8.230 nan 0.000 0.440 269 L N -1.284 119.767 121.223 -0.288 0.000 2.209 269 L HA 0.004 4.345 4.340 0.001 0.000 0.207 269 L C 1.672 178.121 176.870 -0.701 0.000 1.094 269 L CA 1.813 56.265 54.840 -0.647 0.000 0.790 269 L CB -0.164 41.169 42.059 -1.211 0.000 0.932 269 L HN 0.057 nan 8.230 nan 0.000 0.447 270 F N -1.555 118.282 119.950 -0.188 0.000 2.752 270 F HA 0.382 4.910 4.527 0.001 0.000 0.310 270 F C 1.805 177.577 175.800 -0.048 0.000 1.097 270 F CA 0.334 58.241 58.000 -0.155 0.000 1.238 270 F CB 0.140 38.956 39.000 -0.306 0.000 1.061 270 F HN 0.051 nan 8.300 nan 0.000 0.591 271 G N 2.072 110.947 108.800 0.126 0.000 2.168 271 G HA2 -0.333 3.628 3.960 0.001 0.000 0.263 271 G HA3 -0.333 3.628 3.960 0.001 0.000 0.263 271 G C -0.034 174.952 174.900 0.144 0.000 0.977 271 G CA 0.638 45.796 45.100 0.095 0.000 0.659 271 G HN 0.413 nan 8.290 nan 0.000 0.533 272 I N -0.544 120.155 120.570 0.215 0.000 2.752 272 I HA 0.329 4.499 4.170 0.001 0.000 0.290 272 I C -1.362 174.932 176.117 0.296 0.000 1.507 272 I CA -0.972 60.448 61.300 0.200 0.000 1.038 272 I CB 1.413 39.496 38.000 0.139 0.000 1.390 272 I HN -0.065 nan 8.210 nan 0.000 0.435 273 D N 4.288 124.808 120.400 0.200 0.000 2.368 273 D HA 0.309 4.949 4.640 0.001 0.000 0.240 273 D C 0.154 176.487 176.300 0.055 0.000 1.169 273 D CA 0.282 54.334 54.000 0.087 0.000 0.906 273 D CB 1.291 42.090 40.800 -0.001 0.000 1.187 273 D HN 0.573 nan 8.370 nan 0.000 0.435 274 S N 1.027 116.649 115.700 -0.130 0.000 2.598 274 S HA 0.111 4.582 4.470 0.001 0.000 0.267 274 S C 0.494 175.057 174.600 -0.061 0.000 1.189 274 S CA -0.780 57.387 58.200 -0.054 0.000 1.010 274 S CB 0.236 63.413 63.200 -0.039 0.000 1.084 274 S HN 0.420 nan 8.310 nan 0.000 0.541 275 N N 2.091 120.765 118.700 -0.044 0.000 3.124 275 N HA 0.213 4.954 4.740 0.001 0.000 0.284 275 N C -0.711 174.775 175.510 -0.041 0.000 1.209 275 N CA -0.205 52.824 53.050 -0.036 0.000 1.149 275 N CB -0.932 37.540 38.487 -0.025 0.000 1.434 275 N HN 0.692 nan 8.380 nan 0.000 0.529 276 T N -0.699 113.824 114.554 -0.050 0.000 2.942 276 T HA 0.570 4.921 4.350 0.001 0.000 0.289 276 T C -2.607 172.093 174.700 0.000 0.000 1.044 276 T CA -2.006 60.073 62.100 -0.034 0.000 1.023 276 T CB 1.101 69.931 68.868 -0.064 0.000 1.123 276 T HN 0.062 nan 8.240 nan 0.000 0.512 277 P HA 0.107 nan 4.420 nan 0.000 0.264 277 P C -0.064 177.377 177.300 0.234 0.000 1.179 277 P CA 0.255 63.413 63.100 0.096 0.000 0.763 277 P CB -0.363 31.476 31.700 0.232 0.000 0.806 278 F N -1.470 118.480 119.950 0.000 0.000 3.090 278 F HA -0.251 4.276 4.527 0.001 0.000 0.282 278 F C 0.905 176.723 175.800 0.030 0.000 0.923 278 F CA 0.470 58.480 58.000 0.017 0.000 0.977 278 F CB -2.083 36.934 39.000 0.027 0.000 0.954 278 F HN 0.337 nan 8.300 nan 0.000 0.695 279 A N 1.055 123.938 122.820 0.105 0.000 2.451 279 A HA 0.228 4.549 4.320 0.001 0.000 0.266 279 A C 0.753 178.392 177.584 0.092 0.000 1.119 279 A CA -0.227 51.856 52.037 0.076 0.000 0.786 279 A CB 0.140 19.149 19.000 0.016 0.000 1.061 279 A HN 0.457 nan 8.150 nan 0.000 0.503 280 N N 2.193 120.969 118.700 0.126 0.000 2.412 280 N HA -0.024 4.716 4.740 0.001 0.000 0.254 280 N C 0.248 175.817 175.510 0.098 0.000 1.232 280 N CA 0.569 53.699 53.050 0.134 0.000 0.880 280 N CB 0.510 39.107 38.487 0.184 0.000 1.076 280 N HN 0.742 nan 8.380 nan 0.000 0.458 281 Q N 1.424 121.273 119.800 0.082 0.000 2.139 281 Q HA 0.079 4.419 4.340 0.001 0.000 0.219 281 Q C 0.012 176.049 176.000 0.062 0.000 0.805 281 Q CA -0.417 55.423 55.803 0.062 0.000 1.024 281 Q CB 0.645 29.408 28.738 0.042 0.000 1.163 281 Q HN 0.592 nan 8.270 nan 0.000 0.485 282 D N 0.640 121.086 120.400 0.076 0.000 2.123 282 D HA -0.153 4.488 4.640 0.001 0.000 0.196 282 D C 1.792 178.131 176.300 0.066 0.000 0.992 282 D CA 1.981 56.023 54.000 0.070 0.000 0.833 282 D CB -0.108 40.743 40.800 0.085 0.000 0.954 282 D HN 0.336 nan 8.370 nan 0.000 0.455 283 T N -1.430 113.169 114.554 0.074 0.000 3.169 283 T HA 0.081 4.431 4.350 0.001 0.000 0.250 283 T C 1.779 176.510 174.700 0.052 0.000 1.111 283 T CA -0.218 61.921 62.100 0.065 0.000 1.010 283 T CB -0.184 68.730 68.868 0.076 0.000 0.984 283 T HN -0.066 nan 8.240 nan 0.000 0.537 284 L N 1.624 122.876 121.223 0.048 0.000 2.189 284 L HA -0.097 4.243 4.340 0.001 0.000 0.214 284 L C 1.737 178.625 176.870 0.031 0.000 1.097 284 L CA 1.688 56.550 54.840 0.038 0.000 0.764 284 L CB -0.356 41.723 42.059 0.032 0.000 0.900 284 L HN 0.212 nan 8.230 nan 0.000 0.436 285 D N -1.288 119.131 120.400 0.031 0.000 2.327 285 D HA 0.131 4.772 4.640 0.001 0.000 0.205 285 D C 0.724 177.039 176.300 0.026 0.000 0.989 285 D CA 0.207 54.223 54.000 0.026 0.000 0.873 285 D CB 0.213 41.027 40.800 0.024 0.000 0.955 285 D HN 0.240 nan 8.370 nan 0.000 0.515 286 L N 1.393 122.634 121.223 0.031 0.000 2.417 286 L HA 0.204 4.545 4.340 0.001 0.000 0.268 286 L C 1.106 177.993 176.870 0.028 0.000 1.158 286 L CA -0.554 54.303 54.840 0.029 0.000 0.819 286 L CB 0.550 42.630 42.059 0.034 0.000 1.112 286 L HN -0.097 nan 8.230 nan 0.000 0.458 287 T N -1.572 112.996 114.554 0.024 0.000 2.856 287 T HA 0.070 4.421 4.350 0.001 0.000 0.306 287 T C 1.059 175.774 174.700 0.026 0.000 1.062 287 T CA -0.619 61.494 62.100 0.022 0.000 1.083 287 T CB 1.130 70.008 68.868 0.018 0.000 0.984 287 T HN 0.615 nan 8.240 nan 0.000 0.542 288 R N 1.103 121.619 120.500 0.026 0.000 2.133 288 R HA -0.172 4.169 4.340 0.001 0.000 0.247 288 R C 2.165 178.482 176.300 0.028 0.000 1.151 288 R CA 2.136 58.254 56.100 0.030 0.000 0.971 288 R CB -0.912 29.405 30.300 0.028 0.000 0.866 288 R HN 0.901 nan 8.270 nan 0.000 0.447 289 E N 0.011 120.224 120.200 0.022 0.000 2.031 289 E HA -0.204 4.146 4.350 0.001 0.000 0.193 289 E C 1.957 178.569 176.600 0.019 0.000 0.994 289 E CA 1.697 58.108 56.400 0.018 0.000 0.800 289 E CB -0.157 29.551 29.700 0.014 0.000 0.752 289 E HN 0.552 nan 8.360 nan 0.000 0.447 290 E N 0.758 120.970 120.200 0.020 0.000 2.160 290 E HA -0.213 4.138 4.350 0.001 0.000 0.195 290 E C 2.054 178.670 176.600 0.027 0.000 0.991 290 E CA 0.868 57.281 56.400 0.022 0.000 0.810 290 E CB -0.035 29.679 29.700 0.023 0.000 0.742 290 E HN 0.264 nan 8.360 nan 0.000 0.466 291 E N 0.701 120.920 120.200 0.031 0.000 2.072 291 E HA -0.161 4.190 4.350 0.001 0.000 0.191 291 E C 2.045 178.664 176.600 0.032 0.000 0.985 291 E CA 0.613 57.036 56.400 0.038 0.000 0.801 291 E CB 0.058 29.786 29.700 0.046 0.000 0.750 291 E HN 0.237 nan 8.360 nan 0.000 0.452 292 L N 0.651 121.890 121.223 0.027 0.000 2.201 292 L HA -0.136 4.204 4.340 0.001 0.000 0.212 292 L C 2.611 179.486 176.870 0.009 0.000 1.105 292 L CA 1.258 56.110 54.840 0.019 0.000 0.775 292 L CB -0.247 41.824 42.059 0.020 0.000 0.913 292 L HN 0.245 nan 8.230 nan 0.000 0.440 293 S N -0.446 115.261 115.700 0.011 0.000 2.406 293 S HA -0.148 4.323 4.470 0.001 0.000 0.224 293 S C 1.878 176.481 174.600 0.006 0.000 1.030 293 S CA 0.367 58.571 58.200 0.006 0.000 0.958 293 S CB -0.555 62.650 63.200 0.008 0.000 0.811 293 S HN 0.280 nan 8.310 nan 0.000 0.489 294 L N 1.246 122.477 121.223 0.013 0.000 2.042 294 L HA -0.003 4.338 4.340 0.001 0.000 0.210 294 L C 2.346 179.214 176.870 -0.004 0.000 1.076 294 L CA 1.620 56.470 54.840 0.017 0.000 0.749 294 L CB -0.636 41.444 42.059 0.034 0.000 0.893 294 L HN 0.423 nan 8.230 nan 0.000 0.432 295 L N -0.730 120.484 121.223 -0.015 0.000 2.046 295 L HA -0.244 4.097 4.340 0.001 0.000 0.208 295 L C 2.451 179.284 176.870 -0.061 0.000 1.077 295 L CA 1.790 56.597 54.840 -0.055 0.000 0.747 295 L CB -0.670 41.365 42.059 -0.040 0.000 0.896 295 L HN 0.399 nan 8.230 nan 0.000 0.432 296 Q N -0.689 119.091 119.800 -0.033 0.000 2.135 296 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 296 Q C 2.195 178.178 176.000 -0.028 0.000 0.981 296 Q CA 1.713 57.498 55.803 -0.029 0.000 0.856 296 Q CB -0.238 28.490 28.738 -0.016 0.000 0.902 296 Q HN 0.588 nan 8.270 nan 0.000 0.425 297 E N 0.902 121.091 120.200 -0.020 0.000 2.047 297 E HA -0.144 4.206 4.350 0.001 0.000 0.191 297 E C 1.984 178.574 176.600 -0.017 0.000 0.987 297 E CA 0.723 57.117 56.400 -0.010 0.000 0.799 297 E CB -0.102 29.601 29.700 0.005 0.000 0.752 297 E HN 0.345 nan 8.360 nan 0.000 0.449 298 I N 0.674 121.221 120.570 -0.040 0.000 2.194 298 I HA -0.311 3.860 4.170 0.001 0.000 0.246 298 I C 2.655 178.714 176.117 -0.096 0.000 1.093 298 I CA 1.184 62.437 61.300 -0.078 0.000 1.355 298 I CB -0.127 37.749 38.000 -0.207 0.000 1.046 298 I HN 0.031 nan 8.210 nan 0.000 0.413 299 R N -0.125 120.315 120.500 -0.101 0.000 2.120 299 R HA -0.148 4.192 4.340 0.001 0.000 0.234 299 R C 2.257 178.532 176.300 -0.042 0.000 1.123 299 R CA 1.963 58.014 56.100 -0.081 0.000 0.975 299 R CB -0.440 29.816 30.300 -0.074 0.000 0.866 299 R HN 0.529 nan 8.270 nan 0.000 0.446 300 T N -2.537 111.999 114.554 -0.030 0.000 3.054 300 T HA -0.009 4.342 4.350 0.001 0.000 0.259 300 T C 1.507 176.205 174.700 -0.004 0.000 1.092 300 T CA 0.707 62.794 62.100 -0.021 0.000 1.121 300 T CB 0.174 69.031 68.868 -0.018 0.000 0.912 300 T HN 0.149 nan 8.240 nan 0.000 0.489 301 S N 1.005 116.714 115.700 0.015 0.000 2.573 301 S HA 0.448 4.919 4.470 0.001 0.000 0.244 301 S C 0.319 174.969 174.600 0.083 0.000 0.984 301 S CA -0.855 57.372 58.200 0.045 0.000 1.001 301 S CB -0.795 62.436 63.200 0.053 0.000 0.788 301 S HN 0.446 nan 8.310 nan 0.000 0.456 302 L N 1.648 122.917 121.223 0.078 0.000 2.453 302 L HA 0.369 4.710 4.340 0.001 0.000 0.261 302 L C 0.659 177.635 176.870 0.177 0.000 1.179 302 L CA -1.092 53.831 54.840 0.139 0.000 0.813 302 L CB 0.202 42.330 42.059 0.114 0.000 1.110 302 L HN 0.348 nan 8.230 nan 0.000 0.466 303 Y N 1.332 121.693 120.300 0.102 0.000 2.712 303 Y HA -0.054 4.496 4.550 0.001 0.000 0.333 303 Y C -0.269 175.725 175.900 0.158 0.000 1.225 303 Y CA 0.182 58.343 58.100 0.101 0.000 1.499 303 Y CB -0.008 38.495 38.460 0.072 0.000 1.288 303 Y HN 0.372 nan 8.280 nan 0.000 0.575 304 H N 7.233 125.841 119.070 -0.770 0.000 2.906 304 H HA 0.415 4.972 4.556 0.001 0.000 0.324 304 H C -2.593 172.203 175.328 -0.886 0.000 0.973 304 H CA -2.445 53.192 56.048 -0.685 0.000 1.321 304 H CB 0.963 30.553 29.762 -0.287 0.000 1.535 304 H HN 0.493 nan 8.280 nan 0.000 0.518 305 P HA 0.073 nan 4.420 nan 0.000 0.268 305 P C -0.524 176.489 177.300 -0.479 0.000 1.204 305 P CA -0.153 62.560 63.100 -0.645 0.000 0.768 305 P CB 0.900 32.395 31.700 -0.341 0.000 0.842 306 S N 1.214 116.778 115.700 -0.227 0.000 2.652 306 S HA 0.396 4.866 4.470 0.001 0.000 0.270 306 S C 0.382 174.926 174.600 -0.092 0.000 1.243 306 S CA -0.708 57.412 58.200 -0.134 0.000 0.999 306 S CB 0.368 63.532 63.200 -0.060 0.000 0.973 306 S HN 0.651 nan 8.310 nan 0.000 0.544 307 T N 0.251 114.768 114.554 -0.062 0.000 2.851 307 T HA 0.396 4.746 4.350 0.001 0.000 0.298 307 T C -2.053 172.634 174.700 -0.023 0.000 0.977 307 T CA -1.422 60.655 62.100 -0.040 0.000 1.126 307 T CB -0.259 68.593 68.868 -0.027 0.000 0.916 307 T HN 0.563 nan 8.240 nan 0.000 0.529 308 P HA 0.253 nan 4.420 nan 0.000 0.270 308 P C -2.450 174.848 177.300 -0.003 0.000 1.223 308 P CA -1.238 61.858 63.100 -0.005 0.000 0.785 308 P CB -0.576 31.123 31.700 -0.002 0.000 0.923 309 P HA 0.104 nan 4.420 nan 0.000 0.269 309 P C -0.328 176.974 177.300 0.003 0.000 1.209 309 P CA -0.070 63.031 63.100 0.002 0.000 0.776 309 P CB 0.282 31.986 31.700 0.006 0.000 0.876 310 A N 2.696 125.516 122.820 0.001 0.000 2.445 310 A HA 0.362 4.682 4.320 0.001 0.000 0.242 310 A C 0.862 178.454 177.584 0.013 0.000 1.075 310 A CA -0.114 51.924 52.037 0.003 0.000 0.777 310 A CB -0.435 18.564 19.000 -0.001 0.000 1.013 310 A HN 0.635 nan 8.150 nan 0.000 0.493 311 S N 2.066 117.778 115.700 0.020 0.000 2.592 311 S HA 0.228 4.699 4.470 0.001 0.000 0.271 311 S C 1.230 175.849 174.600 0.032 0.000 1.326 311 S CA 0.124 58.340 58.200 0.028 0.000 1.024 311 S CB 1.075 64.297 63.200 0.036 0.000 0.921 311 S HN 0.763 nan 8.310 nan 0.000 0.527 312 S N 1.619 117.337 115.700 0.030 0.000 2.408 312 S HA -0.204 4.267 4.470 0.001 0.000 0.241 312 S C 1.022 175.646 174.600 0.040 0.000 1.080 312 S CA 1.772 59.990 58.200 0.031 0.000 1.109 312 S CB -0.446 62.771 63.200 0.029 0.000 0.966 312 S HN 0.773 nan 8.310 nan 0.000 0.449 313 R N 1.041 121.572 120.500 0.051 0.000 2.983 313 R HA 0.255 4.595 4.340 0.001 0.000 0.300 313 R C -0.420 175.940 176.300 0.100 0.000 1.367 313 R CA -0.174 55.966 56.100 0.066 0.000 1.564 313 R CB 1.168 31.502 30.300 0.056 0.000 1.314 313 R HN 0.347 nan 8.270 nan 0.000 0.622 314 S N 0.215 115.973 115.700 0.095 0.000 2.693 314 S HA 0.529 4.999 4.470 0.001 0.000 0.276 314 S C -0.181 174.533 174.600 0.191 0.000 1.192 314 S CA -0.799 57.472 58.200 0.117 0.000 0.994 314 S CB 1.168 64.387 63.200 0.031 0.000 1.012 314 S HN 0.518 nan 8.310 nan 0.000 0.550 315 W N -0.048 121.256 121.300 0.007 0.000 2.844 315 W HA 0.757 5.418 4.660 0.001 0.000 0.340 315 W C -1.534 174.990 176.519 0.007 0.000 1.093 315 W CA -1.047 56.298 57.345 -0.000 0.000 1.212 315 W CB 0.891 30.343 29.460 -0.012 0.000 1.422 315 W HN 0.590 nan 8.180 nan 0.000 0.515 316 S N 3.308 118.951 115.700 -0.095 0.000 2.542 316 S HA 0.579 5.050 4.470 0.001 0.000 0.293 316 S C -2.484 172.040 174.600 -0.128 0.000 1.089 316 S CA -1.083 56.913 58.200 -0.341 0.000 0.961 316 S CB 2.284 65.368 63.200 -0.193 0.000 1.062 316 S HN 0.251 nan 8.310 nan 0.000 0.483 317 P HA 0.290 nan 4.420 nan 0.000 0.276 317 P C -1.237 176.098 177.300 0.058 0.000 1.235 317 P CA -0.242 62.874 63.100 0.027 0.000 0.772 317 P CB 0.586 32.251 31.700 -0.058 0.000 0.871 318 V N 4.549 124.533 119.914 0.117 0.000 2.531 318 V HA 0.100 4.220 4.120 0.001 0.000 0.301 318 V C 0.347 176.484 176.094 0.072 0.000 1.034 318 V CA -0.995 61.351 62.300 0.076 0.000 0.865 318 V CB 2.200 34.069 31.823 0.078 0.000 0.995 318 V HN 0.305 nan 8.190 nan 0.000 0.424 319 V N 4.717 124.661 119.914 0.050 0.000 2.625 319 V HA 0.276 4.396 4.120 0.001 0.000 0.305 319 V C 1.501 177.620 176.094 0.043 0.000 1.055 319 V CA 1.698 64.025 62.300 0.044 0.000 1.209 319 V CB -0.169 31.673 31.823 0.032 0.000 0.877 319 V HN 1.413 nan 8.190 nan 0.000 0.489 320 G N 2.924 111.750 108.800 0.044 0.000 2.141 320 G HA2 -0.245 3.715 3.960 0.001 0.000 0.242 320 G HA3 -0.245 3.715 3.960 0.001 0.000 0.242 320 G C 0.137 175.060 174.900 0.037 0.000 0.982 320 G CA 0.329 45.450 45.100 0.036 0.000 0.662 320 G HN 0.800 nan 8.290 nan 0.000 0.527 321 Q N -0.354 119.478 119.800 0.053 0.000 2.340 321 Q HA 0.619 4.959 4.340 0.001 0.000 0.249 321 Q C 0.372 176.390 176.000 0.029 0.000 0.957 321 Q CA -0.600 55.233 55.803 0.049 0.000 0.882 321 Q CB 0.527 29.323 28.738 0.097 0.000 1.235 321 Q HN 0.396 nan 8.270 nan 0.000 0.439 322 L N 3.541 124.761 121.223 -0.005 0.000 2.319 322 L HA 0.377 4.717 4.340 0.001 0.000 0.280 322 L C -0.751 176.077 176.870 -0.071 0.000 1.099 322 L CA -0.304 54.520 54.840 -0.027 0.000 0.828 322 L CB 1.227 43.263 42.059 -0.039 0.000 1.150 322 L HN 0.408 nan 8.230 nan 0.000 0.442 323 V N 3.583 123.468 119.914 -0.048 0.000 2.932 323 V HA 0.374 4.495 4.120 0.001 0.000 0.307 323 V C -0.943 175.134 176.094 -0.028 0.000 1.147 323 V CA -0.620 61.638 62.300 -0.069 0.000 0.951 323 V CB 2.561 34.409 31.823 0.043 0.000 1.031 323 V HN 0.723 nan 8.190 nan 0.000 0.426 324 Q N 2.533 122.294 119.800 -0.064 0.000 2.340 324 Q HA 0.520 4.860 4.340 0.001 0.000 0.268 324 Q C -0.910 175.244 176.000 0.257 0.000 1.031 324 Q CA -0.561 55.273 55.803 0.052 0.000 0.804 324 Q CB 3.093 31.792 28.738 -0.065 0.000 1.286 324 Q HN 0.683 nan 8.270 nan 0.000 0.448 325 E N 2.064 122.475 120.200 0.352 0.000 2.266 325 E HA 0.174 4.524 4.350 0.001 0.000 0.277 325 E C -0.696 176.188 176.600 0.473 0.000 1.018 325 E CA -0.502 56.141 56.400 0.405 0.000 0.840 325 E CB 1.128 31.016 29.700 0.313 0.000 1.082 325 E HN 0.346 nan 8.360 nan 0.000 0.395 326 R N 2.689 123.340 120.500 0.251 0.000 2.537 326 R HA 0.094 4.434 4.340 0.001 0.000 0.280 326 R C -0.640 175.538 176.300 -0.203 0.000 1.058 326 R CA -0.442 55.499 56.100 -0.264 0.000 1.057 326 R CB 0.591 30.622 30.300 -0.449 0.000 0.973 326 R HN 0.288 nan 8.270 nan 0.000 0.438 327 V N 5.519 125.165 119.914 -0.448 0.000 2.540 327 V HA -0.048 4.073 4.120 0.001 0.000 0.297 327 V C 1.508 177.393 176.094 -0.347 0.000 1.024 327 V CA 0.655 62.671 62.300 -0.473 0.000 1.105 327 V CB 0.631 32.128 31.823 -0.544 0.000 0.938 327 V HN 1.077 nan 8.190 nan 0.000 0.482 328 A N 5.403 128.050 122.820 -0.289 0.000 1.827 328 A HA -0.019 4.301 4.320 0.001 0.000 0.215 328 A C 1.765 179.140 177.584 -0.350 0.000 1.212 328 A CA 1.981 53.695 52.037 -0.538 0.000 0.624 328 A CB -0.404 18.286 19.000 -0.515 0.000 0.853 328 A HN 1.094 nan 8.150 nan 0.000 0.450 329 R N 0.745 121.138 120.500 -0.179 0.000 3.050 329 R HA 0.543 4.884 4.340 0.001 0.000 0.275 329 R C -2.704 173.540 176.300 -0.094 0.000 1.373 329 R CA -1.409 54.639 56.100 -0.086 0.000 1.612 329 R CB -1.348 28.953 30.300 0.002 0.000 1.218 329 R HN 0.569 nan 8.270 nan 0.000 0.621 330 P HA 0.307 nan 4.420 nan 0.000 0.267 330 P C 0.078 177.322 177.300 -0.092 0.000 1.205 330 P CA -0.135 62.880 63.100 -0.142 0.000 0.765 330 P CB 1.437 33.026 31.700 -0.185 0.000 0.828 331 A N 2.896 125.670 122.820 -0.076 0.000 2.366 331 A HA 0.286 4.606 4.320 0.001 0.000 0.250 331 A C 0.687 178.239 177.584 -0.052 0.000 1.099 331 A CA -0.235 51.771 52.037 -0.052 0.000 0.794 331 A CB -0.236 18.740 19.000 -0.041 0.000 1.056 331 A HN 0.530 nan 8.150 nan 0.000 0.499 332 S N -0.469 115.209 115.700 -0.038 0.000 2.525 332 S HA 0.305 4.776 4.470 0.001 0.000 0.285 332 S C 0.762 175.341 174.600 -0.034 0.000 1.283 332 S CA 0.486 58.665 58.200 -0.034 0.000 1.072 332 S CB -0.860 62.326 63.200 -0.024 0.000 0.867 332 S HN 1.165 nan 8.310 nan 0.000 0.492 333 L N 1.491 122.692 121.223 -0.036 0.000 4.937 333 L HA -0.192 4.149 4.340 0.001 0.000 0.422 333 L C 0.374 177.219 176.870 -0.041 0.000 1.059 333 L CA 0.559 55.378 54.840 -0.034 0.000 1.111 333 L CB -1.011 41.033 42.059 -0.026 0.000 2.033 333 L HN 0.585 nan 8.230 nan 0.000 0.708 334 R N 0.389 120.857 120.500 -0.053 0.000 2.643 334 R HA 0.568 4.909 4.340 0.001 0.000 0.272 334 R C -2.060 174.192 176.300 -0.079 0.000 0.995 334 R CA -2.027 54.035 56.100 -0.063 0.000 1.032 334 R CB 0.048 30.306 30.300 -0.070 0.000 1.126 334 R HN -0.216 nan 8.270 nan 0.000 0.505 335 P HA 0.116 nan 4.420 nan 0.000 0.265 335 P C 0.404 177.619 177.300 -0.142 0.000 1.193 335 P CA 0.025 63.086 63.100 -0.066 0.000 0.765 335 P CB 0.593 32.269 31.700 -0.040 0.000 0.823 336 R N 1.238 121.643 120.500 -0.160 0.000 2.313 336 R HA 0.061 4.401 4.340 0.001 0.000 0.199 336 R C -0.410 175.445 176.300 -0.742 0.000 0.958 336 R CA 0.557 56.406 56.100 -0.419 0.000 1.047 336 R CB -0.065 29.978 30.300 -0.428 0.000 0.955 336 R HN 0.573 nan 8.270 nan 0.000 0.481 337 W N -0.355 120.840 121.300 -0.175 0.000 3.022 337 W HA 0.337 4.997 4.660 0.001 0.000 0.335 337 W C 0.434 176.813 176.519 -0.233 0.000 1.133 337 W CA -0.840 56.401 57.345 -0.173 0.000 1.219 337 W CB 0.599 30.006 29.460 -0.088 0.000 1.409 337 W HN -0.086 nan 8.180 nan 0.000 0.507 338 H N 1.769 120.918 119.070 0.132 0.000 2.671 338 H HA 0.131 4.687 4.556 0.001 0.000 0.372 338 H C 0.608 175.951 175.328 0.025 0.000 1.227 338 H CA -0.041 55.987 56.048 -0.034 0.000 1.426 338 H CB 0.832 30.485 29.762 -0.182 0.000 1.480 338 H HN 0.392 nan 8.280 nan 0.000 0.611 339 K N 1.283 121.758 120.400 0.124 0.000 2.188 339 K HA 0.192 4.513 4.320 0.001 0.000 0.246 339 K C -2.588 174.060 176.600 0.081 0.000 1.026 339 K CA -1.308 55.026 56.287 0.078 0.000 0.871 339 K CB -0.557 31.978 32.500 0.058 0.000 1.042 339 K HN 0.205 nan 8.250 nan 0.000 0.509 340 P HA 0.093 nan 4.420 nan 0.000 0.274 340 P C -1.137 176.194 177.300 0.050 0.000 1.231 340 P CA -0.279 62.839 63.100 0.029 0.000 0.790 340 P CB 1.174 32.873 31.700 -0.002 0.000 0.951 341 S N -0.348 115.381 115.700 0.049 0.000 2.661 341 S HA 0.681 5.152 4.470 0.001 0.000 0.285 341 S C -0.945 173.681 174.600 0.044 0.000 1.138 341 S CA -0.751 57.484 58.200 0.058 0.000 0.855 341 S CB 1.317 64.568 63.200 0.085 0.000 1.136 341 S HN 0.298 nan 8.310 nan 0.000 0.484 342 T N 1.470 116.050 114.554 0.044 0.000 2.797 342 T HA 0.465 4.815 4.350 0.001 0.000 0.279 342 T C -0.112 174.619 174.700 0.052 0.000 0.991 342 T CA -0.595 61.530 62.100 0.041 0.000 0.979 342 T CB 1.157 70.044 68.868 0.031 0.000 0.943 342 T HN 0.463 nan 8.240 nan 0.000 0.444 343 V N 5.045 124.997 119.914 0.063 0.000 2.509 343 V HA 0.023 4.144 4.120 0.001 0.000 0.297 343 V C 1.150 177.274 176.094 0.051 0.000 1.014 343 V CA 0.535 62.877 62.300 0.070 0.000 1.127 343 V CB -0.421 31.456 31.823 0.090 0.000 0.925 343 V HN 0.829 nan 8.190 nan 0.000 0.480 344 L N 3.265 124.515 121.223 0.045 0.000 2.349 344 L HA 0.319 4.659 4.340 0.001 0.000 0.200 344 L C 1.022 177.910 176.870 0.031 0.000 1.064 344 L CA 0.602 55.462 54.840 0.034 0.000 0.821 344 L CB 0.156 42.232 42.059 0.028 0.000 1.027 344 L HN 0.540 nan 8.230 nan 0.000 0.476 345 K N -0.174 120.246 120.400 0.034 0.000 2.464 345 K HA 0.436 4.757 4.320 0.001 0.000 0.253 345 K C -1.365 175.253 176.600 0.031 0.000 0.933 345 K CA -0.510 55.794 56.287 0.029 0.000 0.801 345 K CB 2.573 35.089 32.500 0.026 0.000 1.271 345 K HN -0.319 nan 8.250 nan 0.000 0.430 346 V N 6.757 126.686 119.914 0.024 0.000 2.320 346 V HA 0.133 4.253 4.120 0.001 0.000 0.265 346 V C 1.144 177.246 176.094 0.012 0.000 1.048 346 V CA -0.207 62.103 62.300 0.016 0.000 0.865 346 V CB 0.590 32.418 31.823 0.008 0.000 1.043 346 V HN 0.844 nan 8.190 nan 0.000 0.474 347 L N 3.710 124.942 121.223 0.016 0.000 2.005 347 L HA -0.015 4.326 4.340 0.001 0.000 0.207 347 L C 1.076 177.954 176.870 0.014 0.000 1.072 347 L CA 1.361 56.213 54.840 0.020 0.000 0.744 347 L CB -0.007 42.070 42.059 0.030 0.000 0.895 347 L HN 0.906 nan 8.230 nan 0.000 0.433 348 N N -3.111 115.592 118.700 0.005 0.000 2.902 348 N HA 0.280 5.021 4.740 0.001 0.000 0.268 348 N C -2.534 172.960 175.510 -0.027 0.000 1.450 348 N CA -1.739 51.309 53.050 -0.003 0.000 0.819 348 N CB 0.097 38.589 38.487 0.008 0.000 1.540 348 N HN -0.361 nan 8.380 nan 0.000 0.545 349 P HA 0.121 nan 4.420 nan 0.000 0.242 349 P C 0.100 177.330 177.300 -0.118 0.000 1.197 349 P CA 0.731 63.785 63.100 -0.077 0.000 0.765 349 P CB 0.198 31.855 31.700 -0.072 0.000 0.936 350 R N -1.844 118.608 120.500 -0.081 0.000 2.531 350 R HA 0.221 4.562 4.340 0.001 0.000 0.316 350 R C -0.279 175.980 176.300 -0.068 0.000 0.955 350 R CA 0.298 56.345 56.100 -0.089 0.000 1.120 350 R CB 0.928 31.198 30.300 -0.049 0.000 1.361 350 R HN 0.089 nan 8.270 nan 0.000 0.534 351 T N 0.757 115.286 114.554 -0.041 0.000 2.916 351 T HA 0.463 4.813 4.350 0.001 0.000 0.298 351 T C -0.575 174.128 174.700 0.004 0.000 1.031 351 T CA -0.706 61.385 62.100 -0.015 0.000 0.993 351 T CB 2.372 71.245 68.868 0.008 0.000 1.045 351 T HN -0.019 nan 8.240 nan 0.000 0.454 352 V N -0.481 119.449 119.914 0.027 0.000 3.130 352 V HA 0.943 5.064 4.120 0.001 0.000 0.310 352 V C -0.952 175.173 176.094 0.052 0.000 1.158 352 V CA -1.064 61.261 62.300 0.043 0.000 1.029 352 V CB 1.877 33.739 31.823 0.065 0.000 1.057 352 V HN 0.677 nan 8.190 nan 0.000 0.436 353 V N 3.310 123.253 119.914 0.049 0.000 2.435 353 V HA 0.632 4.752 4.120 0.001 0.000 0.290 353 V C -0.005 176.119 176.094 0.050 0.000 1.030 353 V CA -0.248 62.079 62.300 0.046 0.000 0.881 353 V CB 1.102 32.946 31.823 0.036 0.000 0.983 353 V HN 0.971 nan 8.190 nan 0.000 0.445 354 I N 2.433 123.033 120.570 0.049 0.000 2.646 354 I HA 0.668 4.838 4.170 0.001 0.000 0.299 354 I C -0.823 175.312 176.117 0.031 0.000 1.036 354 I CA -1.129 60.202 61.300 0.052 0.000 1.074 354 I CB 1.983 40.027 38.000 0.074 0.000 1.258 354 I HN 0.447 nan 8.210 nan 0.000 0.430 355 L N 5.775 127.016 121.223 0.030 0.000 2.302 355 L HA 0.351 4.691 4.340 0.001 0.000 0.285 355 L C 0.094 176.978 176.870 0.023 0.000 1.090 355 L CA 0.235 55.085 54.840 0.016 0.000 0.866 355 L CB -0.494 41.576 42.059 0.018 0.000 1.244 355 L HN 0.869 nan 8.230 nan 0.000 0.435 356 D N 2.448 122.847 120.400 -0.002 0.000 2.252 356 D HA 0.022 4.662 4.640 0.001 0.000 0.289 356 D C -0.128 176.193 176.300 0.035 0.000 1.161 356 D CA 0.155 54.167 54.000 0.020 0.000 1.060 356 D CB -0.124 40.608 40.800 -0.113 0.000 1.143 356 D HN 0.647 nan 8.370 nan 0.000 0.519 357 H N -1.439 117.591 119.070 -0.067 0.000 2.908 357 H HA 0.643 5.199 4.556 0.001 0.000 0.269 357 H C -0.473 174.829 175.328 -0.043 0.000 1.303 357 H CA -0.961 55.054 56.048 -0.055 0.000 1.341 357 H CB -0.069 29.643 29.762 -0.084 0.000 1.519 357 H HN 0.320 nan 8.280 nan 0.000 0.505 358 L N 2.790 123.992 121.223 -0.035 0.000 3.055 358 L HA 0.460 4.800 4.340 0.001 0.000 0.261 358 L C -1.137 175.728 176.870 -0.007 0.000 0.939 358 L CA -0.305 54.535 54.840 0.001 0.000 1.091 358 L CB 1.623 43.713 42.059 0.051 0.000 1.690 358 L HN 0.840 nan 8.230 nan 0.000 0.520 359 G N 2.755 111.547 108.800 -0.014 0.000 2.502 359 G HA2 0.613 4.573 3.960 0.001 0.000 0.311 359 G HA3 0.613 4.573 3.960 0.001 0.000 0.311 359 G C -1.233 173.644 174.900 -0.037 0.000 1.270 359 G CA -0.479 44.609 45.100 -0.021 0.000 0.948 359 G HN 0.604 nan 8.290 nan 0.000 0.487 360 N N 0.896 119.557 118.700 -0.066 0.000 2.335 360 N HA 0.367 5.107 4.740 0.001 0.000 0.304 360 N C -0.813 174.665 175.510 -0.053 0.000 1.135 360 N CA -0.957 52.053 53.050 -0.067 0.000 0.817 360 N CB 1.376 39.802 38.487 -0.102 0.000 1.294 360 N HN 0.307 nan 8.380 nan 0.000 0.497 361 N N 0.982 119.662 118.700 -0.033 0.000 2.422 361 N HA 0.272 5.013 4.740 0.001 0.000 0.264 361 N C -0.870 174.630 175.510 -0.016 0.000 1.063 361 N CA -0.157 52.884 53.050 -0.015 0.000 0.959 361 N CB 0.605 39.091 38.487 -0.003 0.000 1.087 361 N HN 0.217 nan 8.380 nan 0.000 0.483 362 R N 1.306 121.804 120.500 -0.004 0.000 2.480 362 R HA 0.402 4.743 4.340 0.001 0.000 0.306 362 R C -0.768 175.552 176.300 0.033 0.000 0.958 362 R CA -0.578 55.526 56.100 0.007 0.000 0.861 362 R CB 1.454 31.755 30.300 0.002 0.000 1.171 362 R HN 0.443 nan 8.270 nan 0.000 0.445 363 T N 2.132 116.711 114.554 0.041 0.000 2.771 363 T HA 0.438 4.788 4.350 0.001 0.000 0.291 363 T C -0.057 174.682 174.700 0.065 0.000 0.954 363 T CA -0.344 61.788 62.100 0.054 0.000 1.045 363 T CB 1.182 70.086 68.868 0.060 0.000 0.917 363 T HN 0.152 nan 8.240 nan 0.000 0.484 364 V N 1.947 121.899 119.914 0.063 0.000 3.087 364 V HA 0.564 4.684 4.120 0.001 0.000 0.306 364 V C -0.244 175.870 176.094 0.034 0.000 1.187 364 V CA -0.869 61.474 62.300 0.072 0.000 0.999 364 V CB 2.689 34.572 31.823 0.101 0.000 1.049 364 V HN 0.855 nan 8.190 nan 0.000 0.431 365 S N 1.883 117.580 115.700 -0.006 0.000 2.617 365 S HA 0.524 4.994 4.470 0.001 0.000 0.283 365 S C 1.196 175.813 174.600 0.029 0.000 1.189 365 S CA -0.594 57.539 58.200 -0.112 0.000 1.036 365 S CB 0.932 63.843 63.200 -0.481 0.000 1.014 365 S HN 0.528 nan 8.310 nan 0.000 0.522 366 I N 2.098 122.678 120.570 0.017 0.000 2.194 366 I HA -0.192 3.979 4.170 0.001 0.000 0.246 366 I C 1.477 177.749 176.117 0.260 0.000 1.093 366 I CA 1.160 62.531 61.300 0.119 0.000 1.355 366 I CB -0.385 37.559 38.000 -0.094 0.000 1.046 366 I HN 0.577 nan 8.210 nan 0.000 0.413 367 D N 0.918 121.441 120.400 0.205 0.000 2.263 367 D HA -0.124 4.517 4.640 0.001 0.000 0.208 367 D C 1.178 177.661 176.300 0.304 0.000 0.971 367 D CA 0.978 55.149 54.000 0.285 0.000 0.867 367 D CB -0.383 40.630 40.800 0.356 0.000 0.929 367 D HN 0.342 nan 8.370 nan 0.000 0.492 368 N N 0.044 118.910 118.700 0.276 0.000 2.279 368 N HA 0.168 4.908 4.740 0.001 0.000 0.226 368 N C -0.302 175.429 175.510 0.368 0.000 1.126 368 N CA 0.044 53.255 53.050 0.269 0.000 0.846 368 N CB 0.987 39.598 38.487 0.208 0.000 1.050 368 N HN 0.193 nan 8.380 nan 0.000 0.502 369 L N 0.631 122.119 121.223 0.442 0.000 2.388 369 L HA 0.462 4.802 4.340 0.001 0.000 0.264 369 L C -0.180 176.844 176.870 0.256 0.000 0.998 369 L CA -0.889 54.204 54.840 0.421 0.000 0.817 369 L CB 2.650 44.973 42.059 0.440 0.000 1.338 369 L HN -0.033 nan 8.230 nan 0.000 0.414 370 K N 2.424 122.714 120.400 -0.184 0.000 2.316 370 K HA 0.626 4.947 4.320 0.001 0.000 0.251 370 K C -2.936 173.198 176.600 -0.777 0.000 0.934 370 K CA -1.875 54.027 56.287 -0.643 0.000 0.802 370 K CB 2.507 34.393 32.500 -1.024 0.000 1.171 370 K HN 0.112 nan 8.250 nan 0.000 0.426 371 P HA 0.049 nan 4.420 nan 0.000 0.276 371 P C -0.618 176.354 177.300 -0.548 0.000 1.243 371 P CA -0.119 62.466 63.100 -0.859 0.000 0.768 371 P CB 0.625 31.742 31.700 -0.972 0.000 0.856 372 T N 2.718 117.045 114.554 -0.379 0.000 2.792 372 T HA 0.107 4.458 4.350 0.001 0.000 0.286 372 T C 0.879 175.403 174.700 -0.293 0.000 0.970 372 T CA 0.188 62.110 62.100 -0.297 0.000 1.187 372 T CB -0.507 68.253 68.868 -0.181 0.000 0.915 372 T HN 0.427 nan 8.240 nan 0.000 0.529 373 S N 5.312 120.791 115.700 -0.369 0.000 2.562 373 S HA 0.255 4.726 4.470 0.001 0.000 0.281 373 S C 0.139 174.441 174.600 -0.497 0.000 1.333 373 S CA -0.788 57.088 58.200 -0.540 0.000 1.052 373 S CB 0.146 62.889 63.200 -0.762 0.000 0.884 373 S HN 0.893 nan 8.310 nan 0.000 0.506 374 H N 0.000 119.020 119.070 -0.083 0.000 2.539 374 H HA 0.000 4.556 4.556 0.001 0.000 0.296 374 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 374 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 374 H HN 0.000 nan 8.280 nan 0.000 0.496