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 3l2u_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 0.000 177.543 177.584 -0.069 0.000 1.274 10 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 10 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 11 E N 1.046 121.195 120.200 -0.085 0.000 2.520 11 E HA 0.170 4.520 4.350 0.000 0.000 0.201 11 E C 0.883 177.378 176.600 -0.175 0.000 1.122 11 E CA 1.032 57.359 56.400 -0.120 0.000 0.896 11 E CB -0.317 29.315 29.700 -0.114 0.000 0.891 11 E HN 0.597 nan 8.360 nan 0.000 0.533 12 L N -0.363 120.778 121.223 -0.136 0.000 2.817 12 L HA 0.124 4.464 4.340 0.000 0.000 0.248 12 L C 1.840 178.644 176.870 -0.109 0.000 1.133 12 L CA -0.073 54.677 54.840 -0.151 0.000 0.935 12 L CB 0.210 42.209 42.059 -0.100 0.000 1.266 12 L HN 0.195 nan 8.230 nan 0.000 0.535 13 D N 0.753 121.108 120.400 -0.075 0.000 2.084 13 D HA -0.185 4.455 4.640 0.000 0.000 0.196 13 D C 1.614 177.893 176.300 -0.035 0.000 0.985 13 D CA 1.445 55.420 54.000 -0.041 0.000 0.826 13 D CB 0.379 41.166 40.800 -0.021 0.000 0.978 13 D HN 0.336 nan 8.370 nan 0.000 0.456 14 Q N 0.321 120.107 119.800 -0.023 0.000 2.364 14 Q HA -0.048 4.292 4.340 0.000 0.000 0.207 14 Q C 1.938 177.917 176.000 -0.035 0.000 0.970 14 Q CA 0.367 56.205 55.803 0.058 0.000 0.888 14 Q CB -0.194 28.631 28.738 0.145 0.000 0.951 14 Q HN 0.229 nan 8.270 nan 0.000 0.469 15 L N -0.176 120.966 121.223 -0.135 0.000 2.072 15 L HA -0.038 4.302 4.340 0.000 0.000 0.205 15 L C 1.683 178.482 176.870 -0.118 0.000 1.079 15 L CA 1.423 56.125 54.840 -0.230 0.000 0.752 15 L CB -0.234 41.558 42.059 -0.445 0.000 0.906 15 L HN 0.222 nan 8.230 nan 0.000 0.436 16 L N -0.917 120.268 121.223 -0.062 0.000 2.201 16 L HA -0.191 4.149 4.340 0.000 0.000 0.212 16 L C 2.266 179.124 176.870 -0.020 0.000 1.105 16 L CA 1.149 55.996 54.840 0.012 0.000 0.775 16 L CB -0.409 41.661 42.059 0.019 0.000 0.913 16 L HN 0.361 nan 8.230 nan 0.000 0.440 17 Q N -0.476 119.271 119.800 -0.087 0.000 2.482 17 Q HA 0.073 4.414 4.340 0.000 0.000 0.209 17 Q C 1.434 177.221 176.000 -0.355 0.000 0.961 17 Q CA 0.560 56.248 55.803 -0.191 0.000 0.945 17 Q CB 0.233 28.861 28.738 -0.184 0.000 1.012 17 Q HN 0.568 nan 8.270 nan 0.000 0.515 18 G N 0.818 109.502 108.800 -0.194 0.000 2.159 18 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 18 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 18 G C -0.096 174.747 174.900 -0.094 0.000 0.977 18 G CA -0.122 44.912 45.100 -0.111 0.000 0.652 18 G HN 0.390 nan 8.290 nan 0.000 0.531 19 H N -0.969 118.123 119.070 0.036 0.000 2.615 19 H HA 0.404 4.960 4.556 0.000 0.000 0.363 19 H C 0.261 175.630 175.328 0.069 0.000 1.148 19 H CA -0.453 55.624 56.048 0.048 0.000 1.401 19 H CB 0.616 30.385 29.762 0.011 0.000 1.461 19 H HN 0.222 nan 8.280 nan 0.000 0.588 20 Y N 1.708 122.087 120.300 0.133 0.000 2.335 20 Y HA 0.275 4.826 4.550 0.000 0.000 0.331 20 Y C -0.537 175.391 175.900 0.047 0.000 1.094 20 Y CA -0.428 57.720 58.100 0.080 0.000 1.253 20 Y CB 0.150 38.660 38.460 0.084 0.000 1.203 20 Y HN 0.423 nan 8.280 nan 0.000 0.508 21 I N 5.999 126.138 120.570 -0.718 0.000 2.439 21 I HA 0.310 4.480 4.170 0.000 0.000 0.285 21 I C -0.234 175.423 176.117 -0.768 0.000 1.021 21 I CA -0.741 60.185 61.300 -0.623 0.000 1.091 21 I CB 1.367 39.108 38.000 -0.431 0.000 1.242 21 I HN 0.712 nan 8.210 nan 0.000 0.439 22 K N 4.456 124.474 120.400 -0.637 0.000 2.441 22 K HA 0.344 4.664 4.320 0.000 0.000 0.273 22 K C 1.148 177.747 176.600 -0.003 0.000 1.090 22 K CA 0.861 56.989 56.287 -0.264 0.000 1.158 22 K CB -0.956 31.532 32.500 -0.019 0.000 0.847 22 K HN 1.239 nan 8.250 nan 0.000 0.483 23 G N 1.203 110.074 108.800 0.118 0.000 2.259 23 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 23 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 23 G C 0.045 175.049 174.900 0.173 0.000 1.001 23 G CA 0.137 45.315 45.100 0.129 0.000 0.627 23 G HN 0.882 nan 8.290 nan 0.000 0.501 24 Y N 3.021 123.424 120.300 0.173 0.000 2.504 24 Y HA 0.477 5.027 4.550 0.000 0.000 0.339 24 Y C -1.803 174.364 175.900 0.444 0.000 0.974 24 Y CA -2.087 56.223 58.100 0.349 0.000 1.232 24 Y CB 1.363 39.886 38.460 0.105 0.000 1.108 24 Y HN 0.008 nan 8.280 nan 0.000 0.509 25 P HA -0.023 nan 4.420 nan 0.000 0.266 25 P C -0.336 177.225 177.300 0.435 0.000 1.215 25 P CA -0.067 63.294 63.100 0.435 0.000 0.763 25 P CB 0.998 32.888 31.700 0.318 0.000 0.806 26 K N 2.943 123.546 120.400 0.339 0.000 2.202 26 K HA 0.028 4.348 4.320 0.000 0.000 0.264 26 K C 1.023 177.620 176.600 -0.005 0.000 1.010 26 K CA 0.109 56.548 56.287 0.254 0.000 0.940 26 K CB 0.485 33.115 32.500 0.217 0.000 0.983 26 K HN 0.718 nan 8.250 nan 0.000 0.475 27 Q N -0.130 119.633 119.800 -0.062 0.000 4.764 27 Q HA -0.150 4.190 4.340 0.000 0.000 0.237 27 Q C -1.260 174.550 176.000 -0.316 0.000 0.753 27 Q CA 0.408 56.072 55.803 -0.232 0.000 1.007 27 Q CB -1.257 27.261 28.738 -0.366 0.000 0.646 27 Q HN 0.452 nan 8.270 nan 0.000 1.113 28 Y N 2.995 123.225 120.300 -0.116 0.000 2.330 28 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 28 Y C 0.398 176.057 175.900 -0.401 0.000 1.036 28 Y CA -0.002 57.924 58.100 -0.291 0.000 1.125 28 Y CB 1.794 39.981 38.460 -0.456 0.000 1.194 28 Y HN 0.149 nan 8.280 nan 0.000 0.469 29 T N 0.219 114.725 114.554 -0.080 0.000 2.817 29 T HA 0.323 4.674 4.350 0.000 0.000 0.293 29 T C -0.818 173.847 174.700 -0.059 0.000 0.964 29 T CA -0.561 61.532 62.100 -0.010 0.000 1.085 29 T CB 0.058 68.990 68.868 0.106 0.000 0.921 29 T HN 0.399 nan 8.240 nan 0.000 0.502 30 Y N 3.834 124.222 120.300 0.147 0.000 2.880 30 Y HA 0.387 4.937 4.550 0.000 0.000 0.329 30 Y C 0.414 176.350 175.900 0.060 0.000 1.156 30 Y CA -1.782 56.352 58.100 0.057 0.000 1.348 30 Y CB -0.476 38.018 38.460 0.056 0.000 1.280 30 Y HN 0.744 nan 8.280 nan 0.000 0.516 31 F N 0.468 120.498 119.950 0.133 0.000 2.213 31 F HA 0.741 5.268 4.527 0.000 0.000 0.297 31 F C -0.957 174.898 175.800 0.093 0.000 1.094 31 F CA -1.530 56.524 58.000 0.090 0.000 1.121 31 F CB 0.478 39.507 39.000 0.049 0.000 1.622 31 F HN 0.113 nan 8.300 nan 0.000 0.521 32 L N 0.029 121.449 121.223 0.329 0.000 2.431 32 L HA 0.544 4.884 4.340 0.000 0.000 0.266 32 L C -1.420 175.623 176.870 0.289 0.000 0.978 32 L CA -0.204 54.741 54.840 0.175 0.000 0.822 32 L CB 2.050 44.182 42.059 0.121 0.000 1.310 32 L HN 0.823 nan 8.230 nan 0.000 0.409 33 E N 2.941 123.253 120.200 0.187 0.000 2.352 33 E HA 0.257 4.607 4.350 0.000 0.000 0.280 33 E C -1.218 175.444 176.600 0.103 0.000 0.930 33 E CA -0.565 55.941 56.400 0.178 0.000 0.765 33 E CB 1.698 31.552 29.700 0.257 0.000 1.219 33 E HN 0.737 nan 8.360 nan 0.000 0.434 34 D N 1.249 121.698 120.400 0.081 0.000 2.983 34 D HA -0.227 4.413 4.640 0.000 0.000 0.225 34 D C 0.717 177.048 176.300 0.051 0.000 1.174 34 D CA 1.522 55.558 54.000 0.059 0.000 0.831 34 D CB -1.477 39.357 40.800 0.056 0.000 1.104 34 D HN 0.989 nan 8.370 nan 0.000 0.421 35 G N -0.109 108.722 108.800 0.052 0.000 2.198 35 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 35 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 35 G C 0.032 174.956 174.900 0.040 0.000 1.025 35 G CA 0.831 45.956 45.100 0.042 0.000 0.769 35 G HN 0.509 nan 8.290 nan 0.000 0.507 36 K N -0.289 120.139 120.400 0.045 0.000 2.324 36 K HA 0.557 4.877 4.320 0.000 0.000 0.253 36 K C 0.303 176.914 176.600 0.018 0.000 0.932 36 K CA -1.004 55.310 56.287 0.045 0.000 0.799 36 K CB 2.718 35.255 32.500 0.063 0.000 1.154 36 K HN 0.044 nan 8.250 nan 0.000 0.425 37 V N 3.495 123.423 119.914 0.023 0.000 2.521 37 V HA 0.097 4.217 4.120 0.000 0.000 0.286 37 V C 0.136 176.202 176.094 -0.047 0.000 1.034 37 V CA 0.058 62.357 62.300 -0.002 0.000 1.045 37 V CB -0.015 31.836 31.823 0.047 0.000 0.974 37 V HN 0.652 nan 8.190 nan 0.000 0.480 38 K N 3.233 123.465 120.400 -0.280 0.000 2.328 38 K HA 0.832 5.152 4.320 0.000 0.000 0.246 38 K C -1.270 175.035 176.600 -0.491 0.000 0.955 38 K CA -0.819 55.197 56.287 -0.451 0.000 0.817 38 K CB 2.812 34.841 32.500 -0.784 0.000 1.208 38 K HN 0.440 nan 8.250 nan 0.000 0.432 39 V N 0.401 120.152 119.914 -0.273 0.000 2.876 39 V HA 0.354 4.474 4.120 0.000 0.000 0.312 39 V C -1.179 174.798 176.094 -0.195 0.000 1.085 39 V CA -0.446 61.700 62.300 -0.257 0.000 0.945 39 V CB 2.166 33.846 31.823 -0.237 0.000 1.017 39 V HN 0.768 nan 8.190 nan 0.000 0.428 40 S N 6.220 121.836 115.700 -0.139 0.000 2.404 40 S HA 0.591 5.061 4.470 0.000 0.000 0.309 40 S C -0.234 174.176 174.600 -0.318 0.000 1.076 40 S CA -0.563 57.587 58.200 -0.084 0.000 1.095 40 S CB -0.191 63.049 63.200 0.067 0.000 0.972 40 S HN 0.724 nan 8.310 nan 0.000 0.484 41 R N 3.970 124.248 120.500 -0.371 0.000 2.732 41 R HA 0.360 4.700 4.340 0.000 0.000 0.278 41 R C -1.732 174.374 176.300 -0.324 0.000 0.976 41 R CA -2.203 53.550 56.100 -0.578 0.000 0.963 41 R CB 0.682 30.589 30.300 -0.654 0.000 1.150 41 R HN 0.307 nan 8.270 nan 0.000 0.478 42 P HA -0.328 nan 4.420 nan 0.000 0.222 42 P C 1.289 178.523 177.300 -0.110 0.000 1.159 42 P CA 2.309 65.330 63.100 -0.132 0.000 0.920 42 P CB 0.164 31.805 31.700 -0.099 0.000 0.793 43 E N -0.223 119.900 120.200 -0.129 0.000 2.204 43 E HA 0.206 4.556 4.350 0.000 0.000 0.194 43 E C 1.249 177.803 176.600 -0.077 0.000 0.989 43 E CA 1.484 57.833 56.400 -0.086 0.000 0.824 43 E CB -0.697 28.958 29.700 -0.076 0.000 0.756 43 E HN 0.516 nan 8.360 nan 0.000 0.477 44 G N -2.329 106.410 108.800 -0.100 0.000 2.368 44 G HA2 0.329 4.289 3.960 0.000 0.000 0.269 44 G HA3 0.329 4.289 3.960 0.000 0.000 0.269 44 G C -1.318 173.538 174.900 -0.073 0.000 1.291 44 G CA -0.125 44.934 45.100 -0.069 0.000 0.903 44 G HN 0.646 nan 8.290 nan 0.000 0.483 45 V N 2.065 121.962 119.914 -0.028 0.000 2.350 45 V HA 0.593 4.713 4.120 0.000 0.000 0.276 45 V C -0.466 175.620 176.094 -0.012 0.000 1.028 45 V CA -0.727 61.576 62.300 0.005 0.000 0.860 45 V CB 1.094 32.973 31.823 0.094 0.000 0.990 45 V HN 0.540 nan 8.190 nan 0.000 0.453 46 K N 4.434 124.818 120.400 -0.026 0.000 2.203 46 K HA 0.647 4.967 4.320 0.000 0.000 0.251 46 K C -0.614 176.027 176.600 0.067 0.000 0.944 46 K CA -0.804 55.499 56.287 0.027 0.000 0.829 46 K CB 2.836 35.397 32.500 0.101 0.000 1.125 46 K HN 0.480 nan 8.250 nan 0.000 0.430 47 I N 2.898 123.525 120.570 0.096 0.000 2.416 47 I HA 0.212 4.382 4.170 0.000 0.000 0.288 47 I C 0.320 176.675 176.117 0.397 0.000 1.051 47 I CA -0.342 61.068 61.300 0.183 0.000 1.375 47 I CB 0.382 38.479 38.000 0.161 0.000 1.407 47 I HN 0.275 nan 8.210 nan 0.000 0.516 48 I N 8.928 129.707 120.570 0.349 0.000 2.297 48 I HA 0.282 4.452 4.170 0.000 0.000 0.291 48 I C -2.066 174.212 176.117 0.269 0.000 1.033 48 I CA -1.788 59.763 61.300 0.419 0.000 1.253 48 I CB 0.642 38.919 38.000 0.462 0.000 1.396 48 I HN 0.330 nan 8.210 nan 0.000 0.476 49 P HA 0.378 nan 4.420 nan 0.000 0.279 49 P C -2.693 174.540 177.300 -0.113 0.000 1.252 49 P CA -2.117 60.976 63.100 -0.011 0.000 0.811 49 P CB 0.250 31.817 31.700 -0.222 0.000 1.035 50 P HA 0.061 nan 4.420 nan 0.000 0.272 50 P C 1.052 178.208 177.300 -0.240 0.000 1.223 50 P CA -0.011 63.006 63.100 -0.138 0.000 0.784 50 P CB 0.368 32.006 31.700 -0.103 0.000 0.923 51 Q N 3.153 122.821 119.800 -0.220 0.000 2.082 51 Q HA -0.303 4.037 4.340 0.000 0.000 0.211 51 Q C 1.906 177.747 176.000 -0.265 0.000 1.002 51 Q CA 3.172 58.814 55.803 -0.268 0.000 0.868 51 Q CB -1.238 27.397 28.738 -0.172 0.000 0.931 51 Q HN 0.511 nan 8.270 nan 0.000 0.414 52 S N -0.800 114.786 115.700 -0.190 0.000 2.399 52 S HA -0.168 4.302 4.470 0.000 0.000 0.231 52 S C 1.540 176.028 174.600 -0.186 0.000 1.022 52 S CA 1.373 59.476 58.200 -0.161 0.000 0.983 52 S CB -0.434 62.697 63.200 -0.116 0.000 0.803 52 S HN 0.481 nan 8.310 nan 0.000 0.480 53 D N 1.146 121.415 120.400 -0.219 0.000 2.317 53 D HA 0.088 4.728 4.640 0.000 0.000 0.211 53 D C 2.176 178.278 176.300 -0.330 0.000 0.966 53 D CA 0.407 54.267 54.000 -0.233 0.000 0.876 53 D CB -0.122 40.550 40.800 -0.214 0.000 0.927 53 D HN 0.503 nan 8.370 nan 0.000 0.519 54 R N 0.430 120.653 120.500 -0.461 0.000 2.062 54 R HA -0.088 4.252 4.340 0.000 0.000 0.231 54 R C 2.313 178.381 176.300 -0.387 0.000 1.136 54 R CA 0.953 56.641 56.100 -0.686 0.000 0.948 54 R CB -0.268 29.384 30.300 -1.080 0.000 0.845 54 R HN 0.177 nan 8.270 nan 0.000 0.430 55 Q N 1.449 121.089 119.800 -0.268 0.000 2.112 55 Q HA -0.278 4.062 4.340 0.000 0.000 0.206 55 Q C 2.060 177.990 176.000 -0.116 0.000 0.987 55 Q CA 1.984 57.697 55.803 -0.151 0.000 0.858 55 Q CB -0.050 28.613 28.738 -0.126 0.000 0.905 55 Q HN 0.195 nan 8.270 nan 0.000 0.420 56 K N 0.266 120.588 120.400 -0.131 0.000 2.020 56 K HA -0.190 4.130 4.320 0.000 0.000 0.212 56 K C 2.116 178.668 176.600 -0.080 0.000 1.050 56 K CA 1.791 58.021 56.287 -0.095 0.000 0.929 56 K CB -0.293 32.149 32.500 -0.097 0.000 0.714 56 K HN 0.312 nan 8.250 nan 0.000 0.443 57 I N 0.901 121.396 120.570 -0.126 0.000 2.118 57 I HA -0.326 3.844 4.170 0.000 0.000 0.241 57 I C 2.297 178.424 176.117 0.018 0.000 1.070 57 I CA 1.330 62.576 61.300 -0.090 0.000 1.327 57 I CB -0.316 37.535 38.000 -0.249 0.000 1.034 57 I HN 0.067 nan 8.210 nan 0.000 0.405 58 V N 0.791 120.734 119.914 0.048 0.000 2.219 58 V HA -0.337 3.783 4.120 0.000 0.000 0.248 58 V C 2.458 178.574 176.094 0.037 0.000 1.053 58 V CA 2.113 64.459 62.300 0.076 0.000 1.009 58 V CB -0.834 31.033 31.823 0.073 0.000 0.636 58 V HN 0.376 nan 8.190 nan 0.000 0.445 59 L N -0.352 120.868 121.223 -0.005 0.000 2.103 59 L HA -0.307 4.033 4.340 0.000 0.000 0.215 59 L C 2.587 179.468 176.870 0.017 0.000 1.080 59 L CA 2.122 56.955 54.840 -0.010 0.000 0.764 59 L CB -0.520 41.520 42.059 -0.032 0.000 0.890 59 L HN 0.398 nan 8.230 nan 0.000 0.435 60 Q N -1.440 118.368 119.800 0.014 0.000 2.049 60 Q HA -0.155 4.185 4.340 0.000 0.000 0.198 60 Q C 2.297 178.309 176.000 0.019 0.000 0.971 60 Q CA 1.370 57.182 55.803 0.015 0.000 0.833 60 Q CB -0.293 28.460 28.738 0.025 0.000 0.896 60 Q HN 0.716 nan 8.270 nan 0.000 0.434 61 A N 0.743 123.591 122.820 0.046 0.000 1.851 61 A HA -0.291 4.029 4.320 0.000 0.000 0.216 61 A C 1.801 179.391 177.584 0.010 0.000 1.195 61 A CA 2.110 54.173 52.037 0.044 0.000 0.622 61 A CB -1.141 17.902 19.000 0.072 0.000 0.831 61 A HN 0.531 nan 8.150 nan 0.000 0.444 62 H N 0.012 119.039 119.070 -0.072 0.000 2.353 62 H HA -0.118 4.438 4.556 0.000 0.000 0.298 62 H C 1.674 176.854 175.328 -0.247 0.000 1.103 62 H CA 2.018 57.990 56.048 -0.127 0.000 1.293 62 H CB -0.090 29.598 29.762 -0.124 0.000 1.372 62 H HN 0.407 nan 8.280 nan 0.000 0.501 63 N N 0.131 118.722 118.700 -0.182 0.000 2.550 63 N HA -0.068 4.672 4.740 0.000 0.000 0.186 63 N C 1.683 177.038 175.510 -0.259 0.000 1.110 63 N CA 0.545 53.377 53.050 -0.362 0.000 0.912 63 N CB -0.074 38.322 38.487 -0.152 0.000 0.968 63 N HN 0.445 nan 8.380 nan 0.000 0.448 64 L N -0.424 120.697 121.223 -0.169 0.000 2.046 64 L HA -0.101 4.239 4.340 0.000 0.000 0.208 64 L C 1.551 178.373 176.870 -0.079 0.000 1.077 64 L CA 1.548 56.335 54.840 -0.089 0.000 0.747 64 L CB -0.109 41.917 42.059 -0.055 0.000 0.896 64 L HN 0.110 nan 8.230 nan 0.000 0.432 65 A N -3.979 118.762 122.820 -0.133 0.000 2.704 65 A HA 0.177 4.497 4.320 0.000 0.000 0.260 65 A C 0.155 177.701 177.584 -0.063 0.000 1.144 65 A CA -0.356 51.647 52.037 -0.057 0.000 0.985 65 A CB -0.012 18.964 19.000 -0.041 0.000 1.256 65 A HN 0.408 nan 8.150 nan 0.000 0.598 66 H N 1.410 120.243 119.070 -0.394 0.000 2.880 66 H HA -0.136 4.420 4.556 0.000 0.000 0.304 66 H C 0.165 175.180 175.328 -0.521 0.000 1.259 66 H CA 1.139 56.766 56.048 -0.703 0.000 1.153 66 H CB -2.132 27.491 29.762 -0.232 0.000 1.395 66 H HN 0.728 nan 8.280 nan 0.000 0.420 67 T N -1.758 112.553 114.554 -0.404 0.000 2.899 67 T HA 0.490 4.840 4.350 0.000 0.000 0.295 67 T C 1.416 176.135 174.700 0.031 0.000 1.033 67 T CA -0.206 61.828 62.100 -0.111 0.000 1.084 67 T CB 2.311 71.132 68.868 -0.078 0.000 0.979 67 T HN 0.418 nan 8.240 nan 0.000 0.532 68 G N 0.570 109.409 108.800 0.065 0.000 2.529 68 G HA2 0.134 4.094 3.960 0.000 0.000 0.277 68 G HA3 0.134 4.094 3.960 0.000 0.000 0.277 68 G C 0.920 175.859 174.900 0.065 0.000 1.383 68 G CA -0.526 44.630 45.100 0.093 0.000 1.050 68 G HN 0.849 nan 8.290 nan 0.000 0.526 69 R N -0.646 119.884 120.500 0.049 0.000 2.082 69 R HA -0.099 4.242 4.340 0.000 0.000 0.234 69 R C 2.259 178.564 176.300 0.008 0.000 1.136 69 R CA 1.857 57.968 56.100 0.018 0.000 0.935 69 R CB -0.349 29.967 30.300 0.026 0.000 0.842 69 R HN 0.554 nan 8.270 nan 0.000 0.430 70 E N 0.133 120.340 120.200 0.011 0.000 2.072 70 E HA -0.082 4.268 4.350 0.000 0.000 0.190 70 E C 1.873 178.472 176.600 -0.002 0.000 0.982 70 E CA 1.168 57.568 56.400 0.000 0.000 0.803 70 E CB -0.299 29.404 29.700 0.004 0.000 0.755 70 E HN 0.448 nan 8.360 nan 0.000 0.453 71 A N 0.782 123.605 122.820 0.005 0.000 1.933 71 A HA -0.151 4.170 4.320 0.000 0.000 0.218 71 A C 2.422 180.004 177.584 -0.003 0.000 1.175 71 A CA 2.058 54.095 52.037 -0.001 0.000 0.628 71 A CB -0.807 18.193 19.000 -0.001 0.000 0.814 71 A HN 0.243 nan 8.150 nan 0.000 0.444 72 T N 0.097 114.655 114.554 0.007 0.000 2.701 72 T HA -0.115 4.235 4.350 0.000 0.000 0.263 72 T C 1.885 176.585 174.700 -0.001 0.000 1.040 72 T CA 1.388 63.497 62.100 0.014 0.000 1.147 72 T CB -0.465 68.439 68.868 0.058 0.000 0.865 72 T HN 0.373 nan 8.240 nan 0.000 0.426 73 L N 1.074 122.285 121.223 -0.019 0.000 2.013 73 L HA -0.093 4.247 4.340 0.000 0.000 0.212 73 L C 2.252 179.096 176.870 -0.042 0.000 1.073 73 L CA 1.658 56.466 54.840 -0.053 0.000 0.753 73 L CB -0.617 41.403 42.059 -0.066 0.000 0.890 73 L HN 0.235 nan 8.230 nan 0.000 0.432 74 L N -0.637 120.571 121.223 -0.025 0.000 2.043 74 L HA -0.258 4.082 4.340 0.000 0.000 0.212 74 L C 2.769 179.633 176.870 -0.010 0.000 1.075 74 L CA 1.236 56.066 54.840 -0.018 0.000 0.752 74 L CB -0.782 41.270 42.059 -0.012 0.000 0.891 74 L HN 0.284 nan 8.230 nan 0.000 0.432 75 K N 0.429 120.828 120.400 -0.001 0.000 1.991 75 K HA -0.149 4.171 4.320 0.000 0.000 0.212 75 K C 2.013 178.635 176.600 0.035 0.000 1.049 75 K CA 1.648 57.943 56.287 0.013 0.000 0.932 75 K CB -0.608 31.903 32.500 0.018 0.000 0.717 75 K HN 0.296 nan 8.250 nan 0.000 0.441 76 I N 0.986 121.583 120.570 0.045 0.000 2.208 76 I HA -0.274 3.896 4.170 0.000 0.000 0.245 76 I C 2.276 178.434 176.117 0.068 0.000 1.097 76 I CA 1.294 62.654 61.300 0.100 0.000 1.363 76 I CB -0.401 37.611 38.000 0.020 0.000 1.051 76 I HN 0.063 nan 8.210 nan 0.000 0.413 77 A N 0.794 123.609 122.820 -0.010 0.000 2.125 77 A HA -0.177 4.143 4.320 0.000 0.000 0.219 77 A C 1.962 179.544 177.584 -0.003 0.000 1.156 77 A CA 1.434 53.463 52.037 -0.014 0.000 0.671 77 A CB -0.604 18.380 19.000 -0.027 0.000 0.794 77 A HN 0.424 nan 8.150 nan 0.000 0.459 78 N N 0.264 118.957 118.700 -0.011 0.000 2.043 78 N HA -0.117 4.623 4.740 0.000 0.000 0.193 78 N C 1.556 177.016 175.510 -0.084 0.000 1.037 78 N CA 1.738 54.766 53.050 -0.037 0.000 0.851 78 N CB -0.359 38.109 38.487 -0.033 0.000 1.027 78 N HN 0.548 nan 8.380 nan 0.000 0.422 79 L N -1.837 119.289 121.223 -0.161 0.000 2.316 79 L HA 0.145 4.486 4.340 0.000 0.000 0.207 79 L C -0.038 176.584 176.870 -0.413 0.000 1.070 79 L CA 0.305 54.901 54.840 -0.406 0.000 0.820 79 L CB -0.047 41.553 42.059 -0.763 0.000 0.992 79 L HN 0.032 nan 8.230 nan 0.000 0.466 80 Y N -2.064 118.293 120.300 0.095 0.000 2.549 80 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 80 Y C -0.655 175.331 175.900 0.144 0.000 1.053 80 Y CA -1.116 57.085 58.100 0.168 0.000 1.105 80 Y CB 1.399 40.028 38.460 0.282 0.000 1.258 80 Y HN -0.106 nan 8.280 nan 0.000 0.478 81 W N 3.021 124.451 121.300 0.217 0.000 2.950 81 W HA 0.651 5.312 4.660 0.000 0.000 0.340 81 W C -2.068 174.601 176.519 0.251 0.000 1.139 81 W CA -1.183 56.184 57.345 0.037 0.000 1.188 81 W CB 1.480 30.940 29.460 0.000 0.000 1.426 81 W HN 0.645 nan 8.180 nan 0.000 0.531 82 W N 3.202 123.831 121.300 -1.119 0.000 2.895 82 W HA 0.731 5.392 4.660 0.000 0.000 0.377 82 W C -3.139 172.252 176.519 -1.881 0.000 1.191 82 W CA -2.204 54.340 57.345 -1.334 0.000 1.179 82 W CB -0.067 29.085 29.460 -0.513 0.000 1.469 82 W HN 0.197 nan 8.180 nan 0.000 0.577 83 P HA 0.214 nan 4.420 nan 0.000 0.282 83 P C -0.620 176.481 177.300 -0.332 0.000 1.249 83 P CA 0.006 62.686 63.100 -0.701 0.000 0.806 83 P CB 0.666 32.067 31.700 -0.498 0.000 0.984 84 N N 1.449 119.985 118.700 -0.272 0.000 2.696 84 N HA -0.162 4.578 4.740 0.000 0.000 0.256 84 N C 0.807 176.213 175.510 -0.172 0.000 1.031 84 N CA 0.583 53.542 53.050 -0.151 0.000 0.730 84 N CB -0.943 37.509 38.487 -0.058 0.000 0.894 84 N HN 0.537 nan 8.380 nan 0.000 0.544 85 M N -0.170 119.187 119.600 -0.405 0.000 2.099 85 M HA -0.108 4.372 4.480 0.000 0.000 0.262 85 M C 1.971 178.143 176.300 -0.214 0.000 1.067 85 M CA 1.362 56.340 55.300 -0.536 0.000 1.124 85 M CB -0.223 31.879 32.600 -0.830 0.000 1.353 85 M HN 0.238 nan 8.290 nan 0.000 0.410 86 R N 1.046 121.445 120.500 -0.168 0.000 2.120 86 R HA -0.116 4.224 4.340 0.000 0.000 0.234 86 R C 2.592 178.861 176.300 -0.053 0.000 1.123 86 R CA 1.821 57.865 56.100 -0.094 0.000 0.975 86 R CB -1.011 29.248 30.300 -0.068 0.000 0.866 86 R HN 0.474 nan 8.270 nan 0.000 0.446 87 K N 1.733 122.110 120.400 -0.039 0.000 2.032 87 K HA -0.184 4.136 4.320 0.000 0.000 0.209 87 K C 1.632 178.229 176.600 -0.005 0.000 1.048 87 K CA 2.028 58.306 56.287 -0.015 0.000 0.927 87 K CB -0.757 31.739 32.500 -0.007 0.000 0.712 87 K HN 0.228 nan 8.250 nan 0.000 0.441 88 D N 0.173 120.596 120.400 0.037 0.000 2.219 88 D HA -0.065 4.575 4.640 0.000 0.000 0.205 88 D C 1.988 178.295 176.300 0.011 0.000 0.970 88 D CA 1.320 55.353 54.000 0.054 0.000 0.851 88 D CB -0.003 40.906 40.800 0.181 0.000 0.943 88 D HN 0.241 nan 8.370 nan 0.000 0.488 89 V N 1.013 120.923 119.914 -0.007 0.000 2.244 89 V HA -0.203 3.917 4.120 0.000 0.000 0.244 89 V C 2.764 178.786 176.094 -0.121 0.000 1.042 89 V CA 1.016 63.286 62.300 -0.049 0.000 1.006 89 V CB -0.560 31.232 31.823 -0.051 0.000 0.641 89 V HN 0.028 nan 8.190 nan 0.000 0.446 90 V N 0.488 120.330 119.914 -0.121 0.000 2.324 90 V HA -0.320 3.800 4.120 0.000 0.000 0.250 90 V C 2.969 178.939 176.094 -0.207 0.000 1.060 90 V CA 2.769 64.951 62.300 -0.197 0.000 1.042 90 V CB -1.446 30.333 31.823 -0.074 0.000 0.650 90 V HN 0.700 nan 8.190 nan 0.000 0.450 91 K N -0.799 119.535 120.400 -0.111 0.000 2.044 91 K HA -0.303 4.017 4.320 0.000 0.000 0.210 91 K C 2.034 178.557 176.600 -0.128 0.000 1.049 91 K CA 2.038 58.271 56.287 -0.090 0.000 0.927 91 K CB -0.808 31.657 32.500 -0.057 0.000 0.713 91 K HN 0.522 nan 8.250 nan 0.000 0.443 92 Q N -0.213 119.496 119.800 -0.152 0.000 2.079 92 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 92 Q C 2.362 178.194 176.000 -0.281 0.000 0.974 92 Q CA 1.402 57.091 55.803 -0.190 0.000 0.840 92 Q CB -0.177 28.453 28.738 -0.181 0.000 0.898 92 Q HN 0.664 nan 8.270 nan 0.000 0.430 93 L N -0.598 120.412 121.223 -0.355 0.000 2.131 93 L HA -0.092 4.248 4.340 0.000 0.000 0.210 93 L C 2.228 178.929 176.870 -0.282 0.000 1.092 93 L CA 1.080 55.670 54.840 -0.416 0.000 0.759 93 L CB -0.675 41.047 42.059 -0.562 0.000 0.903 93 L HN 0.225 nan 8.230 nan 0.000 0.435 94 G N -0.165 108.491 108.800 -0.240 0.000 2.509 94 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 94 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 94 G C 1.661 176.542 174.900 -0.033 0.000 1.124 94 G CA 0.160 45.240 45.100 -0.032 0.000 0.776 94 G HN 0.360 nan 8.290 nan 0.000 0.547 95 R N -1.158 119.294 120.500 -0.080 0.000 2.437 95 R HA 0.173 4.513 4.340 0.000 0.000 0.257 95 R C 0.164 176.431 176.300 -0.054 0.000 0.927 95 R CA -0.326 55.739 56.100 -0.058 0.000 1.078 95 R CB 0.193 30.454 30.300 -0.065 0.000 1.161 95 R HN 0.210 nan 8.270 nan 0.000 0.529 96 C N 2.718 121.973 119.300 -0.075 0.000 2.311 96 C HA 0.095 4.556 4.460 0.000 0.000 0.357 96 C C 1.920 176.927 174.990 0.029 0.000 1.086 96 C CA -0.526 58.480 59.018 -0.020 0.000 1.486 96 C CB -0.280 27.438 27.740 -0.037 0.000 1.974 96 C HN 0.481 nan 8.230 nan 0.000 0.508 97 Q N 3.133 122.949 119.800 0.027 0.000 2.082 97 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 97 Q C 1.990 178.003 176.000 0.021 0.000 1.002 97 Q CA 2.621 58.437 55.803 0.021 0.000 0.868 97 Q CB -0.134 28.616 28.738 0.020 0.000 0.931 97 Q HN 0.910 nan 8.270 nan 0.000 0.414 98 Q N -1.124 118.690 119.800 0.023 0.000 2.030 98 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 98 Q C 2.420 178.404 176.000 -0.025 0.000 0.986 98 Q CA 2.090 57.869 55.803 -0.039 0.000 0.843 98 Q CB -0.473 28.169 28.738 -0.160 0.000 0.904 98 Q HN 0.517 nan 8.270 nan 0.000 0.420 99 C N 0.313 119.641 119.300 0.048 0.000 2.413 99 C HA -0.145 4.315 4.460 0.000 0.000 0.276 99 C C 2.515 177.525 174.990 0.034 0.000 1.236 99 C CA 0.557 59.623 59.018 0.080 0.000 1.735 99 C CB -1.234 26.627 27.740 0.201 0.000 2.031 99 C HN 0.504 nan 8.230 nan 0.000 0.474 100 L N 1.358 122.595 121.223 0.023 0.000 2.021 100 L HA -0.207 4.133 4.340 0.000 0.000 0.215 100 L C 2.355 179.197 176.870 -0.046 0.000 1.074 100 L CA 2.145 56.969 54.840 -0.026 0.000 0.760 100 L CB -0.777 41.273 42.059 -0.015 0.000 0.889 100 L HN 0.523 nan 8.230 nan 0.000 0.433 101 I N -4.962 115.617 120.570 0.015 0.000 3.419 101 I HA -0.021 4.149 4.170 0.000 0.000 0.286 101 I C 1.815 178.027 176.117 0.158 0.000 1.268 101 I CA 0.637 61.988 61.300 0.085 0.000 1.414 101 I CB -0.203 37.834 38.000 0.061 0.000 1.074 101 I HN 0.007 nan 8.210 nan 0.000 0.457 102 T N -0.121 114.489 114.554 0.093 0.000 3.071 102 T HA 0.179 4.530 4.350 0.000 0.000 0.239 102 T C 0.790 175.579 174.700 0.149 0.000 0.997 102 T CA -0.123 62.049 62.100 0.120 0.000 1.134 102 T CB -0.202 68.684 68.868 0.030 0.000 0.928 102 T HN 0.207 nan 8.240 nan 0.000 0.453 103 N N 2.096 120.832 118.700 0.060 0.000 2.329 103 N HA 0.356 5.096 4.740 0.000 0.000 0.237 103 N C -0.011 175.513 175.510 0.024 0.000 1.258 103 N CA 0.061 53.132 53.050 0.034 0.000 0.866 103 N CB 0.305 38.788 38.487 -0.007 0.000 1.102 103 N HN 0.433 nan 8.380 nan 0.000 0.440 104 A N 0.702 123.562 122.820 0.066 0.000 2.259 104 A HA 0.384 4.704 4.320 0.000 0.000 0.278 104 A C 0.655 178.196 177.584 -0.071 0.000 1.107 104 A CA -0.371 51.734 52.037 0.115 0.000 0.828 104 A CB 0.267 19.353 19.000 0.144 0.000 1.111 104 A HN 0.540 nan 8.150 nan 0.000 0.498 105 S N -0.421 115.246 115.700 -0.056 0.000 2.617 105 S HA 0.303 4.773 4.470 0.000 0.000 0.269 105 S C 0.485 175.053 174.600 -0.053 0.000 1.292 105 S CA -0.079 58.037 58.200 -0.140 0.000 1.010 105 S CB 0.038 63.173 63.200 -0.108 0.000 0.944 105 S HN 0.817 nan 8.310 nan 0.000 0.536 106 N N 1.590 120.243 118.700 -0.078 0.000 2.365 106 N HA 0.269 5.009 4.740 0.000 0.000 0.257 106 N C -1.360 174.142 175.510 -0.013 0.000 1.287 106 N CA -0.416 52.618 53.050 -0.027 0.000 0.882 106 N CB 0.104 38.575 38.487 -0.028 0.000 1.250 106 N HN 0.230 nan 8.380 nan 0.000 0.507 107 K N 0.407 120.797 120.400 -0.016 0.000 2.507 107 K HA 0.722 5.042 4.320 0.000 0.000 0.252 107 K C -0.989 175.716 176.600 0.175 0.000 0.943 107 K CA -0.417 55.897 56.287 0.046 0.000 0.808 107 K CB 2.399 34.865 32.500 -0.057 0.000 1.142 107 K HN 0.266 nan 8.250 nan 0.000 0.426 108 A N 1.535 124.491 122.820 0.226 0.000 2.279 108 A HA 0.576 4.896 4.320 0.000 0.000 0.303 108 A C -0.063 177.727 177.584 0.343 0.000 1.108 108 A CA -0.512 51.674 52.037 0.249 0.000 0.830 108 A CB 0.470 19.560 19.000 0.150 0.000 1.106 108 A HN 0.770 nan 8.150 nan 0.000 0.493 109 S N 0.740 116.593 115.700 0.254 0.000 2.600 109 S HA 0.534 5.004 4.470 0.000 0.000 0.265 109 S C 0.740 175.294 174.600 -0.076 0.000 1.325 109 S CA -0.147 58.053 58.200 -0.000 0.000 1.002 109 S CB 0.571 63.782 63.200 0.019 0.000 0.921 109 S HN 1.437 nan 8.310 nan 0.000 0.554 110 G N 0.504 109.173 108.800 -0.218 0.000 2.684 110 G HA2 0.463 4.423 3.960 0.000 0.000 0.255 110 G HA3 0.463 4.423 3.960 0.000 0.000 0.255 110 G C -2.755 172.108 174.900 -0.063 0.000 1.219 110 G CA -1.434 43.591 45.100 -0.126 0.000 0.901 110 G HN 0.614 nan 8.290 nan 0.000 0.548 111 P HA 0.122 nan 4.420 nan 0.000 0.266 111 P C 0.510 177.801 177.300 -0.015 0.000 1.195 111 P CA -0.073 63.018 63.100 -0.015 0.000 0.768 111 P CB 0.370 32.062 31.700 -0.013 0.000 0.838 112 I N 0.083 120.655 120.570 0.003 0.000 2.993 112 I HA 0.119 4.289 4.170 0.000 0.000 0.286 112 I C -0.003 176.117 176.117 0.005 0.000 1.215 112 I CA -0.194 61.114 61.300 0.014 0.000 1.393 112 I CB -0.213 37.803 38.000 0.026 0.000 1.371 112 I HN 0.091 nan 8.210 nan 0.000 0.602 113 L N 3.662 124.894 121.223 0.015 0.000 2.375 113 L HA 0.531 4.871 4.340 0.000 0.000 0.268 113 L C 0.178 177.058 176.870 0.016 0.000 1.058 113 L CA -0.835 54.014 54.840 0.016 0.000 0.803 113 L CB 0.628 42.703 42.059 0.026 0.000 1.212 113 L HN 0.551 nan 8.230 nan 0.000 0.451 114 R N 1.630 122.140 120.500 0.017 0.000 2.396 114 R HA 0.354 4.694 4.340 0.000 0.000 0.292 114 R C -2.482 173.896 176.300 0.129 0.000 1.240 114 R CA -2.225 53.882 56.100 0.010 0.000 1.270 114 R CB 0.244 30.471 30.300 -0.121 0.000 1.108 114 R HN 0.285 nan 8.270 nan 0.000 0.573 115 P HA -0.089 nan 4.420 nan 0.000 0.264 115 P C -0.156 177.233 177.300 0.148 0.000 1.179 115 P CA 0.379 63.547 63.100 0.113 0.000 0.763 115 P CB 0.643 32.399 31.700 0.094 0.000 0.806 116 D N 2.162 122.579 120.400 0.027 0.000 2.488 116 D HA -0.037 4.603 4.640 0.000 0.000 0.238 116 D C 0.812 177.062 176.300 -0.082 0.000 1.138 116 D CA 0.427 54.322 54.000 -0.174 0.000 0.873 116 D CB 0.602 41.304 40.800 -0.163 0.000 1.183 116 D HN 0.297 nan 8.370 nan 0.000 0.458 117 R N 2.643 123.046 120.500 -0.162 0.000 2.570 117 R HA 0.087 4.427 4.340 0.000 0.000 0.277 117 R C -2.198 174.095 176.300 -0.011 0.000 1.039 117 R CA -1.015 55.078 56.100 -0.011 0.000 1.065 117 R CB 0.202 30.502 30.300 0.001 0.000 0.964 117 R HN 0.115 nan 8.270 nan 0.000 0.428 118 P HA -0.065 nan 4.420 nan 0.000 0.265 118 P C -0.130 177.171 177.300 0.001 0.000 1.187 118 P CA 0.134 63.255 63.100 0.034 0.000 0.766 118 P CB 0.666 32.411 31.700 0.075 0.000 0.820 119 Q N 1.409 121.201 119.800 -0.013 0.000 2.062 119 Q HA -0.039 4.301 4.340 0.000 0.000 0.196 119 Q C 0.109 176.095 176.000 -0.025 0.000 0.967 119 Q CA 1.329 57.117 55.803 -0.026 0.000 0.832 119 Q CB 0.084 28.805 28.738 -0.029 0.000 0.899 119 Q HN 0.501 nan 8.270 nan 0.000 0.442 120 K N 0.934 121.324 120.400 -0.016 0.000 2.208 120 K HA 0.381 4.701 4.320 0.000 0.000 0.247 120 K C -2.571 174.015 176.600 -0.023 0.000 0.953 120 K CA -2.232 54.046 56.287 -0.015 0.000 0.837 120 K CB 1.397 33.902 32.500 0.008 0.000 1.131 120 K HN -0.095 nan 8.250 nan 0.000 0.431 121 P HA -0.036 nan 4.420 nan 0.000 0.267 121 P C -0.316 176.942 177.300 -0.070 0.000 1.200 121 P CA 0.403 63.374 63.100 -0.215 0.000 0.772 121 P CB 0.089 31.525 31.700 -0.440 0.000 0.855 122 F N -1.526 118.501 119.950 0.128 0.000 2.656 122 F HA -0.241 4.286 4.527 0.000 0.000 0.381 122 F C 1.308 177.028 175.800 -0.134 0.000 0.603 122 F CA 0.865 58.857 58.000 -0.013 0.000 1.335 122 F CB -2.010 36.952 39.000 -0.063 0.000 1.836 122 F HN 0.247 nan 8.300 nan 0.000 0.290 123 D N 0.642 121.074 120.400 0.054 0.000 2.144 123 D HA -0.016 4.624 4.640 0.000 0.000 0.200 123 D C 0.937 177.205 176.300 -0.053 0.000 0.978 123 D CA 1.598 55.593 54.000 -0.008 0.000 0.833 123 D CB 0.109 40.908 40.800 -0.000 0.000 0.961 123 D HN 0.366 nan 8.370 nan 0.000 0.470 124 K N -0.367 120.023 120.400 -0.016 0.000 2.565 124 K HA 0.206 4.526 4.320 0.000 0.000 0.251 124 K C -1.662 175.020 176.600 0.136 0.000 0.956 124 K CA -0.531 55.706 56.287 -0.084 0.000 0.809 124 K CB 1.292 33.680 32.500 -0.188 0.000 1.267 124 K HN -0.313 nan 8.250 nan 0.000 0.438 125 F N 3.450 123.286 119.950 -0.190 0.000 2.443 125 F HA 0.504 5.031 4.527 0.000 0.000 0.335 125 F C -0.230 175.387 175.800 -0.304 0.000 1.104 125 F CA -1.091 56.854 58.000 -0.092 0.000 1.013 125 F CB 0.851 39.858 39.000 0.013 0.000 1.136 125 F HN 0.322 nan 8.300 nan 0.000 0.470 126 F N 4.035 124.098 119.950 0.188 0.000 2.443 126 F HA 0.634 5.161 4.527 0.000 0.000 0.335 126 F C 0.314 176.127 175.800 0.022 0.000 1.104 126 F CA -0.886 57.168 58.000 0.089 0.000 1.013 126 F CB 1.411 40.423 39.000 0.021 0.000 1.136 126 F HN 0.274 nan 8.300 nan 0.000 0.470 127 I N -0.593 120.031 120.570 0.091 0.000 2.934 127 I HA 0.883 5.053 4.170 0.000 0.000 0.306 127 I C -1.714 174.331 176.117 -0.121 0.000 1.110 127 I CA -0.689 60.564 61.300 -0.078 0.000 1.019 127 I CB 2.551 40.411 38.000 -0.234 0.000 1.227 127 I HN 0.452 nan 8.210 nan 0.000 0.434 128 D N 1.578 121.935 120.400 -0.071 0.000 2.728 128 D HA 0.416 5.056 4.640 0.000 0.000 0.249 128 D C -2.113 174.205 176.300 0.030 0.000 1.225 128 D CA -0.297 53.755 54.000 0.087 0.000 0.748 128 D CB 1.703 42.571 40.800 0.113 0.000 1.326 128 D HN 0.579 nan 8.370 nan 0.000 0.426 129 Y N 0.686 121.124 120.300 0.229 0.000 2.387 129 Y HA 0.597 5.147 4.550 0.000 0.000 0.336 129 Y C 0.222 176.206 175.900 0.139 0.000 1.067 129 Y CA -0.739 57.462 58.100 0.168 0.000 1.114 129 Y CB 1.594 40.114 38.460 0.099 0.000 1.208 129 Y HN 0.197 nan 8.280 nan 0.000 0.458 130 I N 2.545 123.308 120.570 0.323 0.000 2.460 130 I HA 0.696 4.866 4.170 0.000 0.000 0.298 130 I C 0.387 176.621 176.117 0.194 0.000 0.989 130 I CA -0.175 61.225 61.300 0.166 0.000 1.173 130 I CB 1.477 39.494 38.000 0.027 0.000 1.338 130 I HN 0.844 nan 8.210 nan 0.000 0.456 131 G N 6.165 115.016 108.800 0.085 0.000 2.353 131 G HA2 -0.010 3.950 3.960 0.000 0.000 0.615 131 G HA3 -0.010 3.950 3.960 0.000 0.000 0.615 131 G C -3.222 171.682 174.900 0.006 0.000 1.280 131 G CA -1.118 43.913 45.100 -0.114 0.000 1.000 131 G HN 0.409 nan 8.290 nan 0.000 0.516 132 P HA 0.607 nan 4.420 nan 0.000 0.279 132 P C 0.059 177.143 177.300 -0.360 0.000 1.239 132 P CA -0.410 62.265 63.100 -0.707 0.000 0.789 132 P CB 0.771 32.222 31.700 -0.416 0.000 0.933 133 L N 3.227 124.245 121.223 -0.342 0.000 2.376 133 L HA 0.516 4.856 4.340 0.000 0.000 0.267 133 L C -2.012 174.890 176.870 0.053 0.000 1.035 133 L CA -2.556 52.178 54.840 -0.177 0.000 0.800 133 L CB 0.887 42.680 42.059 -0.444 0.000 1.290 133 L HN 0.212 nan 8.230 nan 0.000 0.462 134 P HA 0.096 nan 4.420 nan 0.000 0.264 134 P C -2.523 174.963 177.300 0.309 0.000 1.193 134 P CA -1.075 62.139 63.100 0.190 0.000 0.763 134 P CB -0.449 31.358 31.700 0.179 0.000 0.810 135 P HA -0.057 nan 4.420 nan 0.000 0.255 135 P C 0.035 177.336 177.300 0.001 0.000 1.161 135 P CA 0.966 64.117 63.100 0.085 0.000 0.768 135 P CB 0.020 31.730 31.700 0.017 0.000 0.746 136 S N 3.790 119.389 115.700 -0.168 0.000 2.596 136 S HA 0.165 4.635 4.470 0.000 0.000 0.318 136 S C 0.130 174.502 174.600 -0.381 0.000 1.097 136 S CA -0.410 57.532 58.200 -0.430 0.000 1.080 136 S CB 0.148 62.683 63.200 -1.110 0.000 0.991 136 S HN 0.392 nan 8.310 nan 0.000 0.471 137 Q N 2.643 122.276 119.800 -0.279 0.000 2.461 137 Q HA -0.234 4.106 4.340 0.000 0.000 0.264 137 Q C 0.998 176.834 176.000 -0.274 0.000 1.085 137 Q CA 1.350 56.980 55.803 -0.289 0.000 1.006 137 Q CB -2.072 26.345 28.738 -0.535 0.000 1.437 137 Q HN 1.799 nan 8.270 nan 0.000 0.514 138 G N -1.619 107.042 108.800 -0.232 0.000 2.184 138 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 138 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 138 G C -0.223 174.470 174.900 -0.346 0.000 0.975 138 G CA 0.596 45.531 45.100 -0.274 0.000 0.642 138 G HN 0.368 nan 8.290 nan 0.000 0.536 139 Y N -0.970 119.252 120.300 -0.130 0.000 2.334 139 Y HA 0.663 5.214 4.550 0.001 0.000 0.328 139 Y C 1.424 177.486 175.900 0.269 0.000 1.130 139 Y CA -0.556 57.576 58.100 0.053 0.000 1.163 139 Y CB 1.432 39.912 38.460 0.034 0.000 1.207 139 Y HN -0.030 nan 8.280 nan 0.000 0.471 140 L N 1.529 123.061 121.223 0.514 0.000 2.840 140 L HA 0.278 4.618 4.340 0.000 0.000 0.249 140 L C -0.999 175.849 176.870 -0.037 0.000 1.119 140 L CA -0.005 54.993 54.840 0.263 0.000 0.930 140 L CB 0.498 42.535 42.059 -0.037 0.000 1.295 140 L HN 0.525 nan 8.230 nan 0.000 0.534 141 Y N -0.900 119.623 120.300 0.372 0.000 2.545 141 Y HA 0.597 5.147 4.550 -0.000 0.000 0.348 141 Y C -0.387 175.688 175.900 0.291 0.000 1.002 141 Y CA -1.112 57.108 58.100 0.200 0.000 1.039 141 Y CB 2.133 40.643 38.460 0.083 0.000 1.271 141 Y HN -0.462 nan 8.280 nan 0.000 0.467 142 V N 3.631 123.752 119.914 0.346 0.000 2.448 142 V HA 0.321 4.441 4.120 0.000 0.000 0.295 142 V C -0.818 175.491 176.094 0.358 0.000 1.025 142 V CA -0.829 61.653 62.300 0.302 0.000 0.859 142 V CB 1.669 33.530 31.823 0.063 0.000 0.988 142 V HN 0.537 nan 8.190 nan 0.000 0.431 143 L N 6.909 128.318 121.223 0.310 0.000 2.319 143 L HA 0.567 4.908 4.340 0.000 0.000 0.280 143 L C -0.339 176.584 176.870 0.088 0.000 1.099 143 L CA 0.529 55.361 54.840 -0.013 0.000 0.828 143 L CB 1.212 43.242 42.059 -0.049 0.000 1.150 143 L HN 0.467 nan 8.230 nan 0.000 0.442 144 V N 5.902 125.819 119.914 0.005 0.000 2.448 144 V HA 0.539 4.659 4.120 0.000 0.000 0.295 144 V C -0.515 175.612 176.094 0.054 0.000 1.025 144 V CA -0.699 61.630 62.300 0.049 0.000 0.859 144 V CB 1.792 33.627 31.823 0.019 0.000 0.988 144 V HN 0.509 nan 8.190 nan 0.000 0.431 145 V N 5.341 125.327 119.914 0.121 0.000 2.409 145 V HA 0.465 4.586 4.120 0.000 0.000 0.290 145 V C -0.319 175.827 176.094 0.087 0.000 1.017 145 V CA -0.587 61.773 62.300 0.099 0.000 0.841 145 V CB 1.798 33.696 31.823 0.125 0.000 1.003 145 V HN 0.606 nan 8.190 nan 0.000 0.426 146 V N 3.329 123.278 119.914 0.058 0.000 2.398 146 V HA 0.339 4.459 4.120 0.000 0.000 0.286 146 V C -0.055 176.091 176.094 0.087 0.000 1.026 146 V CA -0.577 61.759 62.300 0.060 0.000 0.868 146 V CB 1.853 33.726 31.823 0.084 0.000 0.982 146 V HN 0.973 nan 8.190 nan 0.000 0.443 147 D N 3.863 124.293 120.400 0.050 0.000 2.390 147 D HA 0.284 4.925 4.640 0.000 0.000 0.249 147 D C 1.344 177.769 176.300 0.209 0.000 1.144 147 D CA 0.762 54.846 54.000 0.140 0.000 0.880 147 D CB 1.806 42.655 40.800 0.082 0.000 1.182 147 D HN 0.553 nan 8.370 nan 0.000 0.451 148 G N 3.686 112.676 108.800 0.317 0.000 2.421 148 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 148 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 148 G C 1.320 176.330 174.900 0.184 0.000 1.171 148 G CA 0.509 45.836 45.100 0.378 0.000 0.775 148 G HN 0.542 nan 8.290 nan 0.000 0.543 149 M N 1.518 121.178 119.600 0.100 0.000 2.077 149 M HA -0.077 4.403 4.480 0.000 0.000 0.261 149 M C 2.750 179.054 176.300 0.007 0.000 1.070 149 M CA 2.420 57.739 55.300 0.033 0.000 1.125 149 M CB -0.933 31.657 32.600 -0.017 0.000 1.339 149 M HN 0.407 nan 8.290 nan 0.000 0.409 150 T N -3.430 111.110 114.554 -0.024 0.000 3.035 150 T HA 0.256 4.606 4.350 0.000 0.000 0.259 150 T C 1.504 176.209 174.700 0.009 0.000 1.078 150 T CA 1.157 63.236 62.100 -0.035 0.000 1.132 150 T CB -0.113 68.691 68.868 -0.106 0.000 0.900 150 T HN 0.640 nan 8.240 nan 0.000 0.480 151 G N 0.841 109.653 108.800 0.021 0.000 2.176 151 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 151 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 151 G C -0.059 174.815 174.900 -0.043 0.000 0.979 151 G CA -0.044 45.055 45.100 -0.002 0.000 0.641 151 G HN 0.632 nan 8.290 nan 0.000 0.530 152 F N 2.307 122.126 119.950 -0.219 0.000 2.607 152 F HA 0.477 5.004 4.527 0.000 0.000 0.374 152 F C 0.738 176.263 175.800 -0.458 0.000 1.104 152 F CA 1.454 59.228 58.000 -0.376 0.000 1.296 152 F CB 0.874 39.564 39.000 -0.517 0.000 1.085 152 F HN 0.004 nan 8.300 nan 0.000 0.584 153 T N 6.166 120.221 114.554 -0.832 0.000 2.879 153 T HA 0.223 4.574 4.350 0.000 0.000 0.290 153 T C -1.077 173.259 174.700 -0.607 0.000 0.993 153 T CA -0.447 61.350 62.100 -0.505 0.000 0.975 153 T CB 0.703 69.373 68.868 -0.330 0.000 0.981 153 T HN 0.432 nan 8.240 nan 0.000 0.439 154 W N 4.071 125.304 121.300 -0.110 0.000 2.417 154 W HA 0.588 5.248 4.660 0.000 0.000 0.317 154 W C -0.705 175.719 176.519 -0.158 0.000 1.121 154 W CA -0.855 56.429 57.345 -0.101 0.000 1.208 154 W CB 1.022 30.545 29.460 0.104 0.000 1.253 154 W HN 0.323 nan 8.180 nan 0.000 0.533 155 L N 3.448 124.581 121.223 -0.149 0.000 2.346 155 L HA 0.493 4.833 4.340 0.000 0.000 0.276 155 L C -1.294 175.319 176.870 -0.428 0.000 1.006 155 L CA -1.045 53.702 54.840 -0.156 0.000 0.817 155 L CB 1.425 43.412 42.059 -0.120 0.000 1.272 155 L HN 0.273 nan 8.230 nan 0.000 0.421 156 Y N 2.575 122.941 120.300 0.110 0.000 2.386 156 Y HA 0.413 4.964 4.550 0.000 0.000 0.334 156 Y C -2.393 173.613 175.900 0.177 0.000 1.002 156 Y CA -2.359 55.812 58.100 0.118 0.000 1.068 156 Y CB 2.159 40.690 38.460 0.118 0.000 1.203 156 Y HN 0.349 nan 8.280 nan 0.000 0.443 157 P HA 0.258 nan 4.420 nan 0.000 0.292 157 P C -0.426 177.125 177.300 0.419 0.000 1.287 157 P CA -0.312 63.005 63.100 0.361 0.000 0.800 157 P CB 1.604 33.402 31.700 0.164 0.000 0.945 158 T N -0.693 114.224 114.554 0.606 0.000 2.907 158 T HA 0.441 4.791 4.350 0.000 0.000 0.290 158 T C 0.749 175.824 174.700 0.625 0.000 1.066 158 T CA -0.727 61.730 62.100 0.596 0.000 1.012 158 T CB 1.788 70.913 68.868 0.429 0.000 1.184 158 T HN 0.170 nan 8.240 nan 0.000 0.522 159 K N -0.148 120.480 120.400 0.380 0.000 2.356 159 K HA 0.527 4.848 4.320 0.000 0.000 0.195 159 K C 0.483 177.217 176.600 0.224 0.000 1.037 159 K CA 0.195 56.611 56.287 0.216 0.000 1.014 159 K CB 0.588 33.090 32.500 0.004 0.000 0.815 159 K HN 0.768 nan 8.250 nan 0.000 0.507 160 A N 1.518 124.385 122.820 0.078 0.000 2.589 160 A HA 0.371 4.691 4.320 0.000 0.000 0.296 160 A C -2.815 174.360 177.584 -0.681 0.000 1.062 160 A CA -1.247 50.641 52.037 -0.249 0.000 0.686 160 A CB 1.173 20.063 19.000 -0.183 0.000 1.282 160 A HN -0.168 nan 8.150 nan 0.000 0.404 161 P HA 0.187 nan 4.420 nan 0.000 0.230 161 P C -0.236 176.513 177.300 -0.919 0.000 1.791 161 P CA 0.346 62.480 63.100 -1.610 0.000 1.020 161 P CB -0.272 30.561 31.700 -1.445 0.000 1.977 162 S N -0.511 114.833 115.700 -0.593 0.000 2.566 162 S HA 0.403 4.873 4.470 0.000 0.000 0.298 162 S C 1.219 175.700 174.600 -0.198 0.000 1.083 162 S CA -0.395 57.609 58.200 -0.326 0.000 0.978 162 S CB 0.971 64.034 63.200 -0.229 0.000 1.073 162 S HN 0.073 nan 8.310 nan 0.000 0.491 163 T N 2.573 117.017 114.554 -0.184 0.000 2.624 163 T HA -0.197 4.153 4.350 0.000 0.000 0.268 163 T C 2.184 176.833 174.700 -0.084 0.000 1.041 163 T CA 2.356 64.373 62.100 -0.137 0.000 1.159 163 T CB -1.086 67.750 68.868 -0.053 0.000 0.863 163 T HN 0.915 nan 8.240 nan 0.000 0.434 164 S N 2.687 118.352 115.700 -0.057 0.000 2.365 164 S HA -0.128 4.342 4.470 0.000 0.000 0.225 164 S C 2.493 177.076 174.600 -0.029 0.000 1.039 164 S CA 1.138 59.318 58.200 -0.033 0.000 1.033 164 S CB -1.045 62.144 63.200 -0.019 0.000 0.887 164 S HN 0.605 nan 8.310 nan 0.000 0.447 165 A N 2.248 125.062 122.820 -0.010 0.000 1.892 165 A HA -0.119 4.201 4.320 0.000 0.000 0.218 165 A C 2.485 180.092 177.584 0.039 0.000 1.188 165 A CA 2.390 54.457 52.037 0.049 0.000 0.631 165 A CB -1.845 17.206 19.000 0.085 0.000 0.822 165 A HN 0.602 nan 8.150 nan 0.000 0.447 166 T N -0.327 114.247 114.554 0.034 0.000 2.684 166 T HA -0.134 4.217 4.350 0.000 0.000 0.267 166 T C 1.862 176.432 174.700 -0.216 0.000 1.036 166 T CA 1.572 63.646 62.100 -0.045 0.000 1.148 166 T CB -0.621 68.196 68.868 -0.086 0.000 0.863 166 T HN 0.156 nan 8.240 nan 0.000 0.436 167 V N 1.619 121.376 119.914 -0.261 0.000 2.255 167 V HA -0.219 3.901 4.120 0.000 0.000 0.247 167 V C 2.576 178.505 176.094 -0.275 0.000 1.051 167 V CA 1.639 63.660 62.300 -0.465 0.000 1.018 167 V CB -0.550 31.045 31.823 -0.380 0.000 0.641 167 V HN 0.461 nan 8.190 nan 0.000 0.445 168 K N 0.300 120.622 120.400 -0.130 0.000 2.059 168 K HA -0.213 4.107 4.320 0.000 0.000 0.212 168 K C 2.333 178.865 176.600 -0.113 0.000 1.050 168 K CA 2.084 58.336 56.287 -0.059 0.000 0.927 168 K CB -0.378 32.125 32.500 0.005 0.000 0.714 168 K HN 0.541 nan 8.250 nan 0.000 0.447 169 S N 1.449 117.023 115.700 -0.210 0.000 2.371 169 S HA -0.059 4.411 4.470 0.000 0.000 0.224 169 S C 1.995 176.258 174.600 -0.562 0.000 1.029 169 S CA 0.869 58.765 58.200 -0.507 0.000 0.978 169 S CB -0.251 62.553 63.200 -0.661 0.000 0.833 169 S HN 0.194 nan 8.310 nan 0.000 0.466 170 L N 1.814 122.822 121.223 -0.358 0.000 2.201 170 L HA -0.073 4.267 4.340 0.000 0.000 0.212 170 L C 2.129 179.033 176.870 0.056 0.000 1.105 170 L CA 0.661 55.401 54.840 -0.166 0.000 0.775 170 L CB -0.634 41.320 42.059 -0.174 0.000 0.913 170 L HN 0.302 nan 8.230 nan 0.000 0.440 171 N N -0.199 118.534 118.700 0.055 0.000 2.120 171 N HA -0.145 4.596 4.740 0.000 0.000 0.188 171 N C 1.910 177.467 175.510 0.079 0.000 1.024 171 N CA 1.166 54.316 53.050 0.166 0.000 0.852 171 N CB -0.372 38.211 38.487 0.160 0.000 1.003 171 N HN 0.095 nan 8.380 nan 0.000 0.424 172 V N 1.845 121.769 119.914 0.016 0.000 2.255 172 V HA -0.212 3.908 4.120 0.000 0.000 0.247 172 V C 2.446 178.565 176.094 0.041 0.000 1.051 172 V CA 1.309 63.639 62.300 0.049 0.000 1.018 172 V CB -0.645 31.237 31.823 0.098 0.000 0.641 172 V HN 0.211 nan 8.190 nan 0.000 0.445 173 L N 1.313 122.516 121.223 -0.034 0.000 1.989 173 L HA -0.151 4.189 4.340 0.000 0.000 0.211 173 L C 2.349 179.174 176.870 -0.076 0.000 1.071 173 L CA 2.794 57.569 54.840 -0.109 0.000 0.749 173 L CB -1.378 40.541 42.059 -0.233 0.000 0.890 173 L HN 0.596 nan 8.230 nan 0.000 0.431 174 T N -3.419 111.140 114.554 0.009 0.000 3.565 174 T HA 0.083 4.434 4.350 0.000 0.000 0.248 174 T C 1.380 176.062 174.700 -0.031 0.000 1.033 174 T CA 0.629 62.728 62.100 -0.002 0.000 0.952 174 T CB -0.667 68.234 68.868 0.054 0.000 1.072 174 T HN 0.340 nan 8.240 nan 0.000 0.609 175 S N 0.826 116.517 115.700 -0.015 0.000 2.456 175 S HA 0.153 4.623 4.470 0.000 0.000 0.224 175 S C 1.902 176.484 174.600 -0.031 0.000 1.035 175 S CA -0.092 58.101 58.200 -0.011 0.000 0.940 175 S CB -0.042 63.175 63.200 0.029 0.000 0.799 175 S HN 0.430 nan 8.310 nan 0.000 0.508 176 I N 1.913 122.472 120.570 -0.019 0.000 2.113 176 I HA 0.072 4.242 4.170 0.000 0.000 0.238 176 I C 1.134 177.142 176.117 -0.182 0.000 1.070 176 I CA 0.953 62.247 61.300 -0.010 0.000 1.332 176 I CB -1.538 36.539 38.000 0.128 0.000 1.044 176 I HN 0.235 nan 8.210 nan 0.000 0.402 177 A N 0.029 122.659 122.820 -0.316 0.000 2.608 177 A HA 0.674 4.994 4.320 0.000 0.000 0.292 177 A C -0.951 176.366 177.584 -0.445 0.000 1.066 177 A CA -0.530 51.158 52.037 -0.581 0.000 0.676 177 A CB 1.201 19.331 19.000 -1.449 0.000 1.277 177 A HN 0.074 nan 8.150 nan 0.000 0.413 178 I N 2.642 122.970 120.570 -0.403 0.000 2.359 178 I HA 0.395 4.565 4.170 0.000 0.000 0.294 178 I C -1.918 173.988 176.117 -0.352 0.000 0.987 178 I CA -1.890 59.217 61.300 -0.323 0.000 1.225 178 I CB 2.004 39.844 38.000 -0.267 0.000 1.366 178 I HN 0.496 nan 8.210 nan 0.000 0.466 179 P HA 0.259 nan 4.420 nan 0.000 0.279 179 P C -0.222 176.904 177.300 -0.290 0.000 1.252 179 P CA -0.558 62.265 63.100 -0.462 0.000 0.811 179 P CB 1.422 32.531 31.700 -0.986 0.000 1.035 180 K N -0.109 120.172 120.400 -0.198 0.000 2.031 180 K HA 0.071 4.391 4.320 0.000 0.000 0.205 180 K C 0.293 176.816 176.600 -0.127 0.000 1.049 180 K CA 1.123 57.327 56.287 -0.139 0.000 0.939 180 K CB -0.031 32.414 32.500 -0.092 0.000 0.717 180 K HN 0.253 nan 8.250 nan 0.000 0.438 181 V N 1.609 121.434 119.914 -0.149 0.000 2.686 181 V HA 0.338 4.458 4.120 0.000 0.000 0.306 181 V C -0.761 175.227 176.094 -0.175 0.000 1.065 181 V CA -0.755 61.477 62.300 -0.112 0.000 0.894 181 V CB 2.114 33.911 31.823 -0.044 0.000 1.004 181 V HN 0.086 nan 8.190 nan 0.000 0.424 182 I N 3.485 123.952 120.570 -0.171 0.000 2.362 182 I HA 0.432 4.602 4.170 0.000 0.000 0.289 182 I C -0.536 175.449 176.117 -0.221 0.000 0.994 182 I CA -0.442 60.782 61.300 -0.126 0.000 1.158 182 I CB 1.413 39.405 38.000 -0.013 0.000 1.315 182 I HN 0.738 nan 8.210 nan 0.000 0.451 183 H N 5.468 124.336 119.070 -0.336 0.000 2.459 183 H HA 0.610 5.166 4.556 0.000 0.000 0.332 183 H C -0.503 174.700 175.328 -0.209 0.000 1.094 183 H CA -0.260 55.597 56.048 -0.319 0.000 1.224 183 H CB 1.152 30.680 29.762 -0.389 0.000 1.449 183 H HN 0.646 nan 8.280 nan 0.000 0.484 184 S N 2.650 118.141 115.700 -0.348 0.000 2.651 184 S HA 0.323 4.793 4.470 0.000 0.000 0.279 184 S C -0.843 173.795 174.600 0.063 0.000 1.148 184 S CA -0.984 57.104 58.200 -0.187 0.000 0.837 184 S CB 1.556 64.357 63.200 -0.665 0.000 1.138 184 S HN 0.764 nan 8.310 nan 0.000 0.478 185 D N 0.007 120.552 120.400 0.241 0.000 2.414 185 D HA 0.186 4.826 4.640 0.000 0.000 0.259 185 D C 0.168 176.734 176.300 0.444 0.000 1.269 185 D CA -0.389 53.806 54.000 0.325 0.000 1.028 185 D CB 0.030 40.984 40.800 0.256 0.000 1.093 185 D HN 0.635 nan 8.370 nan 0.000 0.545 186 Q N -0.868 119.093 119.800 0.269 0.000 2.211 186 Q HA 0.270 4.610 4.340 0.000 0.000 0.231 186 Q C 0.255 176.298 176.000 0.072 0.000 0.865 186 Q CA -0.476 55.428 55.803 0.168 0.000 0.997 186 Q CB 0.738 29.504 28.738 0.047 0.000 1.101 186 Q HN 0.557 nan 8.270 nan 0.000 0.468 187 G N -0.177 108.683 108.800 0.100 0.000 2.483 187 G HA2 0.252 4.212 3.960 0.000 0.000 0.248 187 G HA3 0.252 4.212 3.960 0.000 0.000 0.248 187 G C 0.987 175.761 174.900 -0.211 0.000 1.248 187 G CA 0.154 45.204 45.100 -0.084 0.000 0.838 187 G HN 0.311 nan 8.290 nan 0.000 0.566 188 A N 2.206 124.900 122.820 -0.210 0.000 1.971 188 A HA -0.105 4.215 4.320 0.000 0.000 0.222 188 A C 2.816 180.229 177.584 -0.286 0.000 1.182 188 A CA 2.918 54.836 52.037 -0.199 0.000 0.649 188 A CB -0.871 18.023 19.000 -0.176 0.000 0.818 188 A HN 1.558 nan 8.150 nan 0.000 0.458 189 A N -1.058 121.450 122.820 -0.520 0.000 1.903 189 A HA -0.095 4.225 4.320 0.000 0.000 0.219 189 A C 1.831 179.061 177.584 -0.591 0.000 1.191 189 A CA 2.049 53.673 52.037 -0.688 0.000 0.638 189 A CB -0.748 17.613 19.000 -1.065 0.000 0.823 189 A HN 0.665 nan 8.150 nan 0.000 0.451 190 F N -0.449 119.441 119.950 -0.101 0.000 2.678 190 F HA 0.104 4.632 4.527 0.000 0.000 0.291 190 F C 2.290 178.275 175.800 0.309 0.000 1.123 190 F CA 0.987 58.973 58.000 -0.024 0.000 1.395 190 F CB -0.980 38.077 39.000 0.094 0.000 1.121 190 F HN 0.177 nan 8.300 nan 0.000 0.592 191 T N -1.772 112.908 114.554 0.210 0.000 3.148 191 T HA 0.038 4.388 4.350 0.000 0.000 0.253 191 T C 0.900 175.633 174.700 0.055 0.000 1.134 191 T CA 0.290 62.397 62.100 0.012 0.000 1.051 191 T CB -0.844 67.940 68.868 -0.139 0.000 0.959 191 T HN 0.184 nan 8.240 nan 0.000 0.525 192 S N 1.669 117.442 115.700 0.121 0.000 2.580 192 S HA 0.267 4.738 4.470 0.000 0.000 0.274 192 S C 1.615 176.314 174.600 0.165 0.000 1.329 192 S CA -0.144 58.116 58.200 0.100 0.000 1.036 192 S CB 1.420 64.665 63.200 0.075 0.000 0.919 192 S HN 0.393 nan 8.310 nan 0.000 0.515 193 S N 2.348 118.113 115.700 0.108 0.000 2.423 193 S HA -0.111 4.359 4.470 0.000 0.000 0.231 193 S C 1.619 176.303 174.600 0.140 0.000 1.014 193 S CA 1.210 59.476 58.200 0.110 0.000 0.965 193 S CB -1.430 61.810 63.200 0.066 0.000 0.785 193 S HN 0.830 nan 8.310 nan 0.000 0.495 194 T N 1.589 116.231 114.554 0.148 0.000 2.788 194 T HA -0.014 4.336 4.350 0.000 0.000 0.268 194 T C 1.264 176.124 174.700 0.265 0.000 1.044 194 T CA 1.369 63.570 62.100 0.168 0.000 1.139 194 T CB -0.547 68.401 68.868 0.135 0.000 0.867 194 T HN 0.445 nan 8.240 nan 0.000 0.454 195 F N 2.291 122.322 119.950 0.136 0.000 2.113 195 F HA 0.152 4.679 4.527 -0.000 0.000 0.297 195 F C 2.538 178.500 175.800 0.269 0.000 1.103 195 F CA 0.533 58.651 58.000 0.196 0.000 1.248 195 F CB -0.991 38.125 39.000 0.193 0.000 0.999 195 F HN 0.147 nan 8.300 nan 0.000 0.475 196 A N 0.009 122.947 122.820 0.196 0.000 1.903 196 A HA -0.293 4.028 4.320 0.000 0.000 0.219 196 A C 2.149 179.748 177.584 0.025 0.000 1.191 196 A CA 2.257 54.341 52.037 0.078 0.000 0.638 196 A CB -1.059 18.019 19.000 0.129 0.000 0.823 196 A HN 0.546 nan 8.150 nan 0.000 0.451 197 E N -1.908 118.340 120.200 0.080 0.000 2.072 197 E HA -0.215 4.135 4.350 0.000 0.000 0.191 197 E C 1.702 178.334 176.600 0.054 0.000 0.985 197 E CA 1.281 57.717 56.400 0.059 0.000 0.801 197 E CB -0.248 29.500 29.700 0.081 0.000 0.750 197 E HN 0.854 nan 8.360 nan 0.000 0.452 198 W N 1.282 122.528 121.300 -0.091 0.000 2.335 198 W HA -0.230 4.430 4.660 0.000 0.000 0.311 198 W C 2.250 178.657 176.519 -0.186 0.000 1.213 198 W CA 2.191 59.470 57.345 -0.109 0.000 1.274 198 W CB -0.388 29.029 29.460 -0.071 0.000 1.148 198 W HN 0.035 nan 8.180 nan 0.000 0.498 199 A N 0.375 123.101 122.820 -0.157 0.000 1.902 199 A HA -0.218 4.103 4.320 0.000 0.000 0.217 199 A C 2.064 179.441 177.584 -0.345 0.000 1.181 199 A CA 1.953 53.753 52.037 -0.395 0.000 0.623 199 A CB -0.928 17.890 19.000 -0.303 0.000 0.818 199 A HN 0.384 nan 8.150 nan 0.000 0.443 200 K N -0.498 119.779 120.400 -0.207 0.000 2.148 200 K HA -0.154 4.166 4.320 0.000 0.000 0.204 200 K C 1.863 178.353 176.600 -0.183 0.000 1.050 200 K CA 1.419 57.615 56.287 -0.152 0.000 0.942 200 K CB -0.127 32.326 32.500 -0.079 0.000 0.724 200 K HN 0.589 nan 8.250 nan 0.000 0.446 201 E N -0.086 119.980 120.200 -0.222 0.000 2.219 201 E HA -0.182 4.168 4.350 0.000 0.000 0.198 201 E C 1.312 177.733 176.600 -0.297 0.000 0.998 201 E CA 1.252 57.509 56.400 -0.238 0.000 0.818 201 E CB 0.194 29.741 29.700 -0.256 0.000 0.741 201 E HN 0.174 nan 8.360 nan 0.000 0.477 202 R N -1.704 118.554 120.500 -0.403 0.000 2.437 202 R HA 0.193 4.534 4.340 0.000 0.000 0.257 202 R C 0.658 176.781 176.300 -0.295 0.000 0.927 202 R CA 0.465 56.327 56.100 -0.397 0.000 1.078 202 R CB 1.239 31.179 30.300 -0.601 0.000 1.161 202 R HN 0.135 nan 8.270 nan 0.000 0.529 203 G N 1.886 110.542 108.800 -0.241 0.000 2.246 203 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 203 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 203 G C -0.049 174.745 174.900 -0.177 0.000 1.055 203 G CA -0.013 44.983 45.100 -0.173 0.000 0.851 203 G HN 0.251 nan 8.290 nan 0.000 0.500 204 I N 0.859 121.296 120.570 -0.222 0.000 2.321 204 I HA 0.244 4.414 4.170 0.000 0.000 0.291 204 I C 0.826 176.869 176.117 -0.124 0.000 0.998 204 I CA -0.931 60.250 61.300 -0.199 0.000 1.227 204 I CB 1.162 38.995 38.000 -0.278 0.000 1.368 204 I HN 0.236 nan 8.210 nan 0.000 0.466 205 H N 7.539 126.509 119.070 -0.168 0.000 2.690 205 H HA 0.342 4.898 4.556 0.000 0.000 0.314 205 H C -0.962 174.267 175.328 -0.166 0.000 1.069 205 H CA -0.512 55.453 56.048 -0.138 0.000 1.436 205 H CB 0.943 30.639 29.762 -0.111 0.000 1.462 205 H HN 0.484 nan 8.280 nan 0.000 0.511 206 L N 4.585 125.441 121.223 -0.613 0.000 2.350 206 L HA 0.255 4.595 4.340 0.000 0.000 0.275 206 L C 0.252 176.544 176.870 -0.965 0.000 1.099 206 L CA -0.122 54.316 54.840 -0.670 0.000 0.808 206 L CB 1.254 43.050 42.059 -0.437 0.000 1.149 206 L HN 0.706 nan 8.230 nan 0.000 0.442 207 E N 2.489 122.134 120.200 -0.926 0.000 2.308 207 E HA 0.485 4.835 4.350 0.000 0.000 0.275 207 E C -1.907 174.139 176.600 -0.924 0.000 0.890 207 E CA -0.614 55.394 56.400 -0.654 0.000 0.754 207 E CB 1.702 31.241 29.700 -0.268 0.000 1.207 207 E HN 0.296 nan 8.360 nan 0.000 0.426 208 F N 1.730 121.519 119.950 -0.269 0.000 2.507 208 F HA 0.377 4.904 4.527 0.000 0.000 0.325 208 F C 0.363 176.065 175.800 -0.164 0.000 1.116 208 F CA -0.699 57.151 58.000 -0.251 0.000 0.930 208 F CB 2.267 41.228 39.000 -0.066 0.000 1.146 208 F HN 0.346 nan 8.300 nan 0.000 0.447 209 S N 0.662 116.406 115.700 0.074 0.000 2.569 209 S HA 0.072 4.542 4.470 0.000 0.000 0.274 209 S C 0.210 174.960 174.600 0.250 0.000 1.353 209 S CA -0.544 57.832 58.200 0.294 0.000 1.023 209 S CB 0.278 63.709 63.200 0.385 0.000 0.876 209 S HN 0.612 nan 8.310 nan 0.000 0.540 210 T N 4.745 119.437 114.554 0.230 0.000 2.937 210 T HA 0.137 4.487 4.350 0.000 0.000 0.316 210 T C -2.075 172.758 174.700 0.221 0.000 1.079 210 T CA -0.580 61.626 62.100 0.177 0.000 1.131 210 T CB -0.134 68.788 68.868 0.091 0.000 1.000 210 T HN 0.444 nan 8.240 nan 0.000 0.549 211 P HA 0.012 nan 4.420 nan 0.000 0.268 211 P C -0.583 176.964 177.300 0.410 0.000 1.205 211 P CA -0.162 63.109 63.100 0.285 0.000 0.771 211 P CB -0.081 31.808 31.700 0.313 0.000 0.858 212 Y N -0.256 120.134 120.300 0.150 0.000 3.027 212 Y HA -0.240 4.310 4.550 0.000 0.000 0.195 212 Y C 0.609 176.637 175.900 0.215 0.000 1.381 212 Y CA 0.993 59.179 58.100 0.143 0.000 1.015 212 Y CB -2.196 36.326 38.460 0.104 0.000 1.329 212 Y HN 0.588 nan 8.280 nan 0.000 0.462 213 H N 0.165 119.337 119.070 0.169 0.000 3.006 213 H HA 0.183 4.739 4.556 0.000 0.000 0.304 213 H C -2.615 172.784 175.328 0.117 0.000 1.403 213 H CA -1.441 54.693 56.048 0.144 0.000 1.615 213 H CB 1.625 31.480 29.762 0.155 0.000 1.935 213 H HN -0.006 nan 8.280 nan 0.000 0.626 214 P HA -0.002 nan 4.420 nan 0.000 0.231 214 P C 1.320 178.552 177.300 -0.113 0.000 1.168 214 P CA 0.499 63.571 63.100 -0.047 0.000 0.779 214 P CB 0.540 32.221 31.700 -0.033 0.000 0.844 215 Q N -0.156 119.458 119.800 -0.311 0.000 2.173 215 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 215 Q C 2.106 178.074 176.000 -0.054 0.000 0.989 215 Q CA 2.204 57.881 55.803 -0.210 0.000 0.872 215 Q CB -1.030 27.544 28.738 -0.273 0.000 0.909 215 Q HN 0.232 nan 8.270 nan 0.000 0.420 216 S N -0.349 115.403 115.700 0.087 0.000 2.419 216 S HA -0.059 4.411 4.470 0.000 0.000 0.233 216 S C 1.498 176.134 174.600 0.060 0.000 1.016 216 S CA 1.054 59.364 58.200 0.182 0.000 0.974 216 S CB 0.022 63.455 63.200 0.388 0.000 0.786 216 S HN 0.202 nan 8.310 nan 0.000 0.492 217 S N 1.007 116.748 115.700 0.069 0.000 2.614 217 S HA 0.255 4.725 4.470 0.000 0.000 0.230 217 S C 1.840 176.344 174.600 -0.161 0.000 0.952 217 S CA 0.069 58.276 58.200 0.013 0.000 0.949 217 S CB 0.118 63.415 63.200 0.162 0.000 0.786 217 S HN 0.610 nan 8.310 nan 0.000 0.478 218 G N 2.478 111.159 108.800 -0.198 0.000 2.469 218 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 218 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 218 G C 1.366 176.115 174.900 -0.251 0.000 1.136 218 G CA 0.930 45.917 45.100 -0.189 0.000 0.759 218 G HN 0.460 nan 8.290 nan 0.000 0.562 219 K N -0.449 119.676 120.400 -0.458 0.000 2.147 219 K HA 0.018 4.338 4.320 0.000 0.000 0.205 219 K C 2.529 178.963 176.600 -0.277 0.000 1.049 219 K CA 0.953 56.969 56.287 -0.451 0.000 0.936 219 K CB -0.095 31.924 32.500 -0.802 0.000 0.722 219 K HN 0.237 nan 8.250 nan 0.000 0.446 220 V N 1.094 120.870 119.914 -0.230 0.000 2.379 220 V HA -0.133 3.987 4.120 0.000 0.000 0.243 220 V C 2.043 178.104 176.094 -0.056 0.000 1.035 220 V CA 1.418 63.679 62.300 -0.065 0.000 1.035 220 V CB -0.172 31.672 31.823 0.036 0.000 0.673 220 V HN 0.290 nan 8.190 nan 0.000 0.457 221 E N 0.348 120.511 120.200 -0.062 0.000 2.077 221 E HA -0.242 4.108 4.350 0.000 0.000 0.193 221 E C 2.333 178.901 176.600 -0.052 0.000 0.989 221 E CA 1.070 57.447 56.400 -0.039 0.000 0.800 221 E CB -0.299 29.379 29.700 -0.036 0.000 0.746 221 E HN 0.316 nan 8.360 nan 0.000 0.452 222 R N 1.879 122.334 120.500 -0.075 0.000 2.120 222 R HA -0.136 4.204 4.340 0.000 0.000 0.234 222 R C 2.009 178.272 176.300 -0.063 0.000 1.123 222 R CA 1.658 57.717 56.100 -0.068 0.000 0.975 222 R CB -0.262 29.991 30.300 -0.078 0.000 0.866 222 R HN -0.075 nan 8.270 nan 0.000 0.446 223 K N 0.067 120.426 120.400 -0.068 0.000 2.217 223 K HA 0.025 4.345 4.320 0.000 0.000 0.202 223 K C 1.388 177.954 176.600 -0.058 0.000 1.051 223 K CA 1.249 57.496 56.287 -0.066 0.000 0.952 223 K CB -0.070 32.388 32.500 -0.070 0.000 0.736 223 K HN 0.207 nan 8.250 nan 0.000 0.453 224 N N -0.076 118.597 118.700 -0.045 0.000 2.142 224 N HA -0.147 4.593 4.740 0.000 0.000 0.186 224 N C 1.666 177.147 175.510 -0.048 0.000 1.023 224 N CA 1.345 54.372 53.050 -0.039 0.000 0.852 224 N CB -0.588 37.887 38.487 -0.020 0.000 0.998 224 N HN 0.206 nan 8.380 nan 0.000 0.424 225 S N 1.031 116.703 115.700 -0.045 0.000 2.359 225 S HA -0.163 4.308 4.470 0.000 0.000 0.224 225 S C 1.375 175.945 174.600 -0.049 0.000 1.035 225 S CA 1.466 59.639 58.200 -0.045 0.000 1.018 225 S CB -0.303 62.873 63.200 -0.041 0.000 0.876 225 S HN 0.141 nan 8.310 nan 0.000 0.448 226 D N 1.011 121.379 120.400 -0.054 0.000 2.104 226 D HA -0.063 4.577 4.640 0.000 0.000 0.194 226 D C 1.864 178.127 176.300 -0.062 0.000 0.994 226 D CA 1.405 55.371 54.000 -0.057 0.000 0.830 226 D CB -0.435 40.327 40.800 -0.064 0.000 0.959 226 D HN 0.486 nan 8.370 nan 0.000 0.452 227 I N 0.627 121.156 120.570 -0.069 0.000 2.118 227 I HA -0.300 3.871 4.170 0.000 0.000 0.241 227 I C 2.342 178.417 176.117 -0.069 0.000 1.070 227 I CA 1.292 62.549 61.300 -0.072 0.000 1.327 227 I CB -0.202 37.752 38.000 -0.077 0.000 1.034 227 I HN -0.036 nan 8.210 nan 0.000 0.405 228 K N 0.125 120.482 120.400 -0.071 0.000 2.147 228 K HA -0.203 4.117 4.320 0.000 0.000 0.205 228 K C 2.292 178.859 176.600 -0.055 0.000 1.049 228 K CA 1.172 57.414 56.287 -0.075 0.000 0.936 228 K CB -0.149 32.307 32.500 -0.074 0.000 0.722 228 K HN 0.268 nan 8.250 nan 0.000 0.446 229 R N 0.797 121.268 120.500 -0.048 0.000 2.075 229 R HA -0.086 4.254 4.340 0.000 0.000 0.226 229 R C 2.313 178.592 176.300 -0.034 0.000 1.114 229 R CA 0.759 56.836 56.100 -0.038 0.000 0.972 229 R CB -0.168 30.110 30.300 -0.037 0.000 0.869 229 R HN 0.056 nan 8.270 nan 0.000 0.437 230 L N 1.109 122.309 121.223 -0.039 0.000 2.056 230 L HA -0.082 4.258 4.340 0.000 0.000 0.207 230 L C 2.003 178.860 176.870 -0.022 0.000 1.078 230 L CA 1.542 56.362 54.840 -0.034 0.000 0.749 230 L CB -0.378 41.655 42.059 -0.043 0.000 0.901 230 L HN 0.240 nan 8.230 nan 0.000 0.433 231 L N -1.100 120.109 121.223 -0.023 0.000 2.012 231 L HA -0.274 4.066 4.340 0.000 0.000 0.210 231 L C 2.427 179.301 176.870 0.007 0.000 1.073 231 L CA 2.000 56.840 54.840 -0.000 0.000 0.748 231 L CB -0.987 41.066 42.059 -0.010 0.000 0.891 231 L HN 0.288 nan 8.230 nan 0.000 0.431 232 T N -0.416 114.133 114.554 -0.009 0.000 2.635 232 T HA -0.258 4.092 4.350 0.000 0.000 0.267 232 T C 1.892 176.594 174.700 0.002 0.000 1.040 232 T CA 1.626 63.724 62.100 -0.004 0.000 1.156 232 T CB -0.121 68.738 68.868 -0.015 0.000 0.863 232 T HN 0.288 nan 8.240 nan 0.000 0.430 233 K N 0.534 120.931 120.400 -0.005 0.000 2.057 233 K HA 0.024 4.344 4.320 0.000 0.000 0.207 233 K C 2.255 178.857 176.600 0.002 0.000 1.049 233 K CA 1.010 57.294 56.287 -0.005 0.000 0.931 233 K CB -0.331 32.162 32.500 -0.012 0.000 0.714 233 K HN 0.316 nan 8.250 nan 0.000 0.440 234 L N 0.766 121.992 121.223 0.006 0.000 2.201 234 L HA -0.124 4.216 4.340 0.000 0.000 0.212 234 L C 1.832 178.716 176.870 0.023 0.000 1.105 234 L CA 0.823 55.670 54.840 0.013 0.000 0.775 234 L CB -0.160 41.908 42.059 0.016 0.000 0.913 234 L HN 0.199 nan 8.230 nan 0.000 0.440 235 L N -0.624 120.616 121.223 0.028 0.000 2.607 235 L HA 0.110 4.450 4.340 0.000 0.000 0.228 235 L C 0.459 177.345 176.870 0.027 0.000 1.123 235 L CA -0.469 54.394 54.840 0.037 0.000 0.890 235 L CB 0.233 42.326 42.059 0.057 0.000 1.103 235 L HN -0.067 nan 8.230 nan 0.000 0.468 236 V N 1.069 120.993 119.914 0.017 0.000 2.617 236 V HA 0.192 4.312 4.120 0.000 0.000 0.304 236 V C 1.488 177.590 176.094 0.013 0.000 1.040 236 V CA 1.165 63.472 62.300 0.012 0.000 1.149 236 V CB 0.218 32.045 31.823 0.006 0.000 0.914 236 V HN 0.658 nan 8.190 nan 0.000 0.487 237 G N 4.754 113.562 108.800 0.013 0.000 2.900 237 G HA2 -0.275 3.685 3.960 0.000 0.000 0.223 237 G HA3 -0.275 3.685 3.960 0.000 0.000 0.223 237 G C 0.480 175.390 174.900 0.016 0.000 1.293 237 G CA 0.352 45.459 45.100 0.012 0.000 0.792 237 G HN 0.649 nan 8.290 nan 0.000 0.527 238 R N 1.710 122.222 120.500 0.020 0.000 2.649 238 R HA 0.512 4.852 4.340 0.000 0.000 0.270 238 R C -2.219 174.098 176.300 0.029 0.000 1.105 238 R CA -1.146 54.968 56.100 0.023 0.000 1.193 238 R CB 0.075 30.391 30.300 0.026 0.000 1.120 238 R HN 0.230 nan 8.270 nan 0.000 0.561 239 P HA 0.025 nan 4.420 nan 0.000 0.271 239 P C -0.684 176.650 177.300 0.055 0.000 1.218 239 P CA -0.221 62.900 63.100 0.036 0.000 0.780 239 P CB 0.586 32.300 31.700 0.025 0.000 0.901 240 T N -0.328 114.272 114.554 0.077 0.000 3.121 240 T HA 0.111 4.461 4.350 0.000 0.000 0.256 240 T C 0.234 175.022 174.700 0.146 0.000 0.942 240 T CA -0.320 61.863 62.100 0.138 0.000 1.158 240 T CB -0.844 68.126 68.868 0.171 0.000 0.963 240 T HN 0.238 nan 8.240 nan 0.000 0.660 241 K N 3.151 123.617 120.400 0.109 0.000 2.847 241 K HA 0.149 4.469 4.320 0.000 0.000 0.213 241 K C 1.153 177.786 176.600 0.055 0.000 1.174 241 K CA -0.702 55.598 56.287 0.021 0.000 1.095 241 K CB 0.217 32.725 32.500 0.012 0.000 1.581 241 K HN 0.794 nan 8.250 nan 0.000 0.514 242 W N 0.046 121.391 121.300 0.075 0.000 2.425 242 W HA -0.210 4.451 4.660 0.001 0.000 0.277 242 W C 1.163 177.726 176.519 0.072 0.000 1.231 242 W CA 0.233 57.612 57.345 0.058 0.000 1.248 242 W CB -0.996 28.490 29.460 0.044 0.000 1.117 242 W HN 0.329 nan 8.180 nan 0.000 0.568 243 Y N 3.226 123.275 120.300 -0.418 0.000 2.069 243 Y HA -0.325 4.225 4.550 0.001 0.000 0.278 243 Y C 2.071 177.909 175.900 -0.103 0.000 1.175 243 Y CA 2.737 60.626 58.100 -0.351 0.000 1.134 243 Y CB -0.752 37.434 38.460 -0.456 0.000 0.965 243 Y HN -0.180 nan 8.280 nan 0.000 0.498 244 D N -0.280 120.098 120.400 -0.037 0.000 2.312 244 D HA -0.106 4.534 4.640 0.000 0.000 0.211 244 D C 2.143 178.398 176.300 -0.074 0.000 0.964 244 D CA 0.988 54.942 54.000 -0.077 0.000 0.877 244 D CB -0.208 40.604 40.800 0.020 0.000 0.924 244 D HN 0.429 nan 8.370 nan 0.000 0.515 245 L N 0.051 121.266 121.223 -0.013 0.000 2.270 245 L HA 0.019 4.359 4.340 0.000 0.000 0.210 245 L C 2.362 179.220 176.870 -0.020 0.000 1.104 245 L CA 0.101 54.945 54.840 0.007 0.000 0.804 245 L CB -0.091 42.005 42.059 0.062 0.000 0.937 245 L HN 0.034 nan 8.230 nan 0.000 0.450 246 L N 0.545 121.752 121.223 -0.028 0.000 1.976 246 L HA -0.231 4.109 4.340 0.000 0.000 0.223 246 L C -0.035 176.778 176.870 -0.095 0.000 1.081 246 L CA 2.069 56.884 54.840 -0.042 0.000 0.784 246 L CB -2.015 40.012 42.059 -0.052 0.000 0.896 246 L HN 0.229 nan 8.230 nan 0.000 0.438 247 P HA -0.182 nan 4.420 nan 0.000 0.215 247 P C 1.855 179.102 177.300 -0.089 0.000 1.163 247 P CA 1.801 64.833 63.100 -0.113 0.000 0.894 247 P CB -0.223 31.414 31.700 -0.104 0.000 0.791 248 V N -0.088 119.785 119.914 -0.069 0.000 2.287 248 V HA -0.224 3.896 4.120 0.000 0.000 0.248 248 V C 2.779 178.834 176.094 -0.066 0.000 1.053 248 V CA 2.023 64.290 62.300 -0.055 0.000 1.027 248 V CB -1.626 30.176 31.823 -0.035 0.000 0.646 248 V HN -0.058 nan 8.190 nan 0.000 0.447 249 V N -0.120 119.755 119.914 -0.065 0.000 2.287 249 V HA -0.369 3.751 4.120 0.000 0.000 0.248 249 V C 2.513 178.535 176.094 -0.121 0.000 1.053 249 V CA 2.508 64.762 62.300 -0.077 0.000 1.027 249 V CB -0.743 31.044 31.823 -0.060 0.000 0.646 249 V HN 0.654 nan 8.190 nan 0.000 0.447 250 Q N -0.375 119.338 119.800 -0.144 0.000 2.030 250 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 250 Q C 2.384 178.239 176.000 -0.243 0.000 0.986 250 Q CA 2.189 57.861 55.803 -0.219 0.000 0.843 250 Q CB -0.239 28.364 28.738 -0.225 0.000 0.904 250 Q HN 0.606 nan 8.270 nan 0.000 0.420 251 L N 0.115 121.238 121.223 -0.167 0.000 1.989 251 L HA -0.238 4.102 4.340 0.000 0.000 0.211 251 L C 2.487 179.279 176.870 -0.129 0.000 1.071 251 L CA 1.464 56.226 54.840 -0.130 0.000 0.749 251 L CB -0.670 41.344 42.059 -0.074 0.000 0.890 251 L HN 0.449 nan 8.230 nan 0.000 0.431 252 A N 0.026 122.781 122.820 -0.108 0.000 1.859 252 A HA -0.268 4.052 4.320 0.000 0.000 0.217 252 A C 2.150 179.665 177.584 -0.115 0.000 1.198 252 A CA 2.034 54.016 52.037 -0.091 0.000 0.629 252 A CB -0.938 18.018 19.000 -0.073 0.000 0.830 252 A HN 0.474 nan 8.150 nan 0.000 0.446 253 L N -0.554 120.581 121.223 -0.146 0.000 2.027 253 L HA -0.192 4.148 4.340 0.000 0.000 0.206 253 L C 2.207 178.956 176.870 -0.201 0.000 1.074 253 L CA 1.369 56.112 54.840 -0.161 0.000 0.745 253 L CB -0.777 41.179 42.059 -0.172 0.000 0.898 253 L HN 0.406 nan 8.230 nan 0.000 0.433 254 N N 0.282 118.800 118.700 -0.303 0.000 2.348 254 N HA -0.165 4.575 4.740 0.000 0.000 0.185 254 N C 1.074 176.511 175.510 -0.121 0.000 1.019 254 N CA 0.989 53.826 53.050 -0.356 0.000 0.880 254 N CB -0.315 37.753 38.487 -0.699 0.000 0.965 254 N HN 0.401 nan 8.380 nan 0.000 0.437 255 N N 0.022 118.651 118.700 -0.120 0.000 2.214 255 N HA 0.048 4.788 4.740 0.000 0.000 0.214 255 N C -0.515 174.909 175.510 -0.142 0.000 1.132 255 N CA 0.159 53.141 53.050 -0.112 0.000 0.856 255 N CB 0.724 39.141 38.487 -0.117 0.000 1.020 255 N HN 0.005 nan 8.380 nan 0.000 0.509 256 T N 0.954 115.435 114.554 -0.123 0.000 2.767 256 T HA 0.254 4.604 4.350 0.000 0.000 0.288 256 T C -0.052 174.599 174.700 -0.081 0.000 0.963 256 T CA -0.255 61.797 62.100 -0.080 0.000 1.019 256 T CB 0.606 69.442 68.868 -0.054 0.000 0.923 256 T HN -0.003 nan 8.240 nan 0.000 0.468 257 Y N 1.956 122.242 120.300 -0.024 0.000 2.597 257 Y HA 0.163 4.713 4.550 0.000 0.000 0.336 257 Y C 1.293 177.179 175.900 -0.023 0.000 1.216 257 Y CA 0.315 58.404 58.100 -0.018 0.000 1.463 257 Y CB 0.537 38.966 38.460 -0.051 0.000 1.303 257 Y HN 0.503 nan 8.280 nan 0.000 0.576 258 S N 5.002 120.795 115.700 0.156 0.000 2.430 258 S HA 0.260 4.730 4.470 0.000 0.000 0.289 258 S C -1.754 172.888 174.600 0.070 0.000 1.143 258 S CA -1.635 56.617 58.200 0.088 0.000 1.067 258 S CB 0.807 64.055 63.200 0.079 0.000 0.964 258 S HN 0.412 nan 8.310 nan 0.000 0.485 259 P HA -0.120 nan 4.420 nan 0.000 0.218 259 P C 1.236 178.501 177.300 -0.059 0.000 1.146 259 P CA 0.846 63.925 63.100 -0.035 0.000 0.813 259 P CB 0.017 31.685 31.700 -0.054 0.000 0.778 260 V N -2.010 117.871 119.914 -0.055 0.000 2.535 260 V HA -0.113 4.007 4.120 0.000 0.000 0.246 260 V C 2.296 178.381 176.094 -0.016 0.000 1.045 260 V CA 1.301 63.537 62.300 -0.107 0.000 1.058 260 V CB -1.280 30.449 31.823 -0.156 0.000 0.689 260 V HN 0.050 nan 8.190 nan 0.000 0.461 261 L N -0.767 120.504 121.223 0.080 0.000 2.131 261 L HA 0.107 4.447 4.340 0.000 0.000 0.206 261 L C 1.312 178.271 176.870 0.147 0.000 1.087 261 L CA 0.696 55.657 54.840 0.201 0.000 0.767 261 L CB -0.323 41.895 42.059 0.265 0.000 0.917 261 L HN 0.273 nan 8.230 nan 0.000 0.441 262 K N -0.927 119.489 120.400 0.026 0.000 3.291 262 K HA -0.190 4.130 4.320 0.000 0.000 0.290 262 K C -1.271 175.138 176.600 -0.317 0.000 1.235 262 K CA 0.744 56.932 56.287 -0.166 0.000 0.848 262 K CB -2.015 30.295 32.500 -0.317 0.000 1.295 262 K HN 0.283 nan 8.250 nan 0.000 0.497 263 Y N -0.760 119.722 120.300 0.304 0.000 2.625 263 Y HA 0.335 4.885 4.550 0.000 0.000 0.338 263 Y C 0.776 176.624 175.900 -0.087 0.000 1.123 263 Y CA -0.629 57.551 58.100 0.133 0.000 1.046 263 Y CB 1.486 39.996 38.460 0.084 0.000 1.299 263 Y HN 0.082 nan 8.280 nan 0.000 0.464 264 T N -1.854 112.637 114.554 -0.105 0.000 2.929 264 T HA 0.380 4.730 4.350 0.000 0.000 0.284 264 T C -2.381 172.346 174.700 0.046 0.000 1.014 264 T CA -2.332 59.688 62.100 -0.133 0.000 1.051 264 T CB 1.955 70.654 68.868 -0.281 0.000 1.028 264 T HN 0.234 nan 8.240 nan 0.000 0.485 265 P HA -0.224 nan 4.420 nan 0.000 0.214 265 P C 1.504 178.946 177.300 0.238 0.000 1.163 265 P CA 1.351 64.516 63.100 0.108 0.000 0.889 265 P CB -0.235 31.486 31.700 0.034 0.000 0.790 266 H N 0.256 119.488 119.070 0.269 0.000 2.321 266 H HA -0.211 4.345 4.556 0.000 0.000 0.295 266 H C 1.911 177.380 175.328 0.236 0.000 1.102 266 H CA 2.208 58.496 56.048 0.400 0.000 1.266 266 H CB -0.419 29.548 29.762 0.342 0.000 1.363 266 H HN 0.146 nan 8.280 nan 0.000 0.492 267 Q N -0.010 119.984 119.800 0.323 0.000 2.020 267 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 267 Q C 2.894 178.922 176.000 0.047 0.000 0.982 267 Q CA 1.729 57.668 55.803 0.226 0.000 0.838 267 Q CB -0.024 28.846 28.738 0.220 0.000 0.899 267 Q HN 0.453 nan 8.270 nan 0.000 0.423 268 L N -0.057 121.153 121.223 -0.022 0.000 2.191 268 L HA -0.160 4.180 4.340 0.000 0.000 0.212 268 L C 2.144 178.891 176.870 -0.205 0.000 1.103 268 L CA 0.272 55.036 54.840 -0.128 0.000 0.769 268 L CB -0.317 41.681 42.059 -0.102 0.000 0.908 268 L HN 0.273 nan 8.230 nan 0.000 0.438 269 L N -1.119 119.913 121.223 -0.318 0.000 2.162 269 L HA -0.010 4.330 4.340 0.000 0.000 0.205 269 L C 1.745 178.188 176.870 -0.712 0.000 1.086 269 L CA 1.823 56.261 54.840 -0.671 0.000 0.778 269 L CB -0.206 41.138 42.059 -1.192 0.000 0.928 269 L HN 0.055 nan 8.230 nan 0.000 0.446 270 F N -1.553 118.260 119.950 -0.228 0.000 2.752 270 F HA 0.368 4.896 4.527 0.000 0.000 0.310 270 F C 1.837 177.604 175.800 -0.054 0.000 1.097 270 F CA 0.347 58.242 58.000 -0.174 0.000 1.238 270 F CB 0.099 38.912 39.000 -0.312 0.000 1.061 270 F HN 0.076 nan 8.300 nan 0.000 0.591 271 G N 2.031 110.903 108.800 0.120 0.000 2.196 271 G HA2 -0.342 3.618 3.960 0.000 0.000 0.268 271 G HA3 -0.342 3.618 3.960 0.000 0.000 0.268 271 G C 0.037 175.025 174.900 0.146 0.000 0.975 271 G CA 0.794 45.952 45.100 0.097 0.000 0.648 271 G HN 0.410 nan 8.290 nan 0.000 0.538 272 I N -0.533 120.166 120.570 0.215 0.000 2.842 272 I HA 0.333 4.503 4.170 0.000 0.000 0.297 272 I C -1.424 174.859 176.117 0.276 0.000 1.380 272 I CA -1.046 60.371 61.300 0.195 0.000 1.018 272 I CB 1.683 39.763 38.000 0.132 0.000 1.311 272 I HN -0.084 nan 8.210 nan 0.000 0.439 273 D N 4.311 124.808 120.400 0.162 0.000 2.345 273 D HA 0.285 4.925 4.640 0.000 0.000 0.247 273 D C 0.133 176.426 176.300 -0.012 0.000 1.108 273 D CA 0.165 54.179 54.000 0.024 0.000 0.894 273 D CB 1.576 42.358 40.800 -0.029 0.000 1.203 273 D HN 0.565 nan 8.370 nan 0.000 0.430 274 S N 1.930 117.523 115.700 -0.178 0.000 2.618 274 S HA -0.039 4.431 4.470 0.000 0.000 0.254 274 S C 0.637 175.182 174.600 -0.091 0.000 1.284 274 S CA -0.683 57.454 58.200 -0.105 0.000 0.975 274 S CB 0.233 63.364 63.200 -0.114 0.000 1.022 274 S HN 0.475 nan 8.310 nan 0.000 0.571 275 N N 1.815 120.476 118.700 -0.064 0.000 3.245 275 N HA 0.185 4.926 4.740 0.000 0.000 0.296 275 N C -0.330 175.149 175.510 -0.053 0.000 1.254 275 N CA -0.239 52.782 53.050 -0.049 0.000 1.190 275 N CB -0.857 37.609 38.487 -0.035 0.000 1.460 275 N HN 0.715 nan 8.380 nan 0.000 0.538 276 T N -1.436 113.080 114.554 -0.064 0.000 2.948 276 T HA 0.583 4.933 4.350 0.000 0.000 0.285 276 T C -2.504 172.191 174.700 -0.009 0.000 1.019 276 T CA -2.034 60.040 62.100 -0.042 0.000 1.013 276 T CB 0.740 69.569 68.868 -0.065 0.000 1.117 276 T HN 0.035 nan 8.240 nan 0.000 0.533 277 P HA 0.171 nan 4.420 nan 0.000 0.263 277 P C -0.141 177.294 177.300 0.225 0.000 1.175 277 P CA 0.228 63.383 63.100 0.092 0.000 0.761 277 P CB -0.389 31.460 31.700 0.249 0.000 0.794 278 F N -1.269 118.679 119.950 -0.003 0.000 3.093 278 F HA -0.259 4.268 4.527 0.000 0.000 0.287 278 F C 0.957 176.772 175.800 0.025 0.000 0.882 278 F CA 0.423 58.431 58.000 0.015 0.000 1.063 278 F CB -2.139 36.878 39.000 0.028 0.000 1.097 278 F HN 0.326 nan 8.300 nan 0.000 0.604 279 A N 1.052 123.930 122.820 0.097 0.000 2.524 279 A HA 0.189 4.509 4.320 0.000 0.000 0.250 279 A C 0.802 178.438 177.584 0.086 0.000 1.078 279 A CA -0.016 52.059 52.037 0.064 0.000 0.761 279 A CB 0.118 19.121 19.000 0.005 0.000 1.012 279 A HN 0.440 nan 8.150 nan 0.000 0.500 280 N N 2.073 120.843 118.700 0.116 0.000 2.458 280 N HA 0.004 4.744 4.740 0.000 0.000 0.258 280 N C 0.197 175.761 175.510 0.091 0.000 1.219 280 N CA 0.542 53.668 53.050 0.127 0.000 0.902 280 N CB 0.640 39.234 38.487 0.178 0.000 1.076 280 N HN 0.719 nan 8.380 nan 0.000 0.455 281 Q N 1.269 121.115 119.800 0.077 0.000 2.139 281 Q HA 0.113 4.453 4.340 0.000 0.000 0.219 281 Q C 0.000 176.034 176.000 0.057 0.000 0.805 281 Q CA -0.431 55.406 55.803 0.057 0.000 1.024 281 Q CB 0.660 29.420 28.738 0.037 0.000 1.163 281 Q HN 0.587 nan 8.270 nan 0.000 0.485 282 D N 0.291 120.733 120.400 0.070 0.000 2.123 282 D HA -0.153 4.487 4.640 0.000 0.000 0.196 282 D C 1.765 178.102 176.300 0.061 0.000 0.992 282 D CA 1.994 56.033 54.000 0.064 0.000 0.833 282 D CB -0.159 40.687 40.800 0.077 0.000 0.954 282 D HN 0.336 nan 8.370 nan 0.000 0.455 283 T N -1.289 113.307 114.554 0.069 0.000 3.129 283 T HA 0.084 4.434 4.350 0.000 0.000 0.251 283 T C 1.825 176.554 174.700 0.049 0.000 1.117 283 T CA -0.200 61.937 62.100 0.062 0.000 1.034 283 T CB -0.250 68.662 68.868 0.073 0.000 0.968 283 T HN -0.041 nan 8.240 nan 0.000 0.526 284 L N 1.402 122.652 121.223 0.044 0.000 2.263 284 L HA -0.099 4.241 4.340 0.000 0.000 0.216 284 L C 1.563 178.450 176.870 0.029 0.000 1.111 284 L CA 1.640 56.501 54.840 0.034 0.000 0.773 284 L CB -0.283 41.794 42.059 0.029 0.000 0.906 284 L HN 0.180 nan 8.230 nan 0.000 0.439 285 D N -1.193 119.225 120.400 0.029 0.000 2.367 285 D HA 0.165 4.805 4.640 0.000 0.000 0.207 285 D C 0.522 176.837 176.300 0.025 0.000 1.034 285 D CA 0.252 54.266 54.000 0.024 0.000 0.861 285 D CB 0.258 41.071 40.800 0.023 0.000 0.943 285 D HN 0.255 nan 8.370 nan 0.000 0.515 286 L N 1.312 122.553 121.223 0.030 0.000 2.334 286 L HA 0.251 4.591 4.340 0.000 0.000 0.277 286 L C 1.183 178.070 176.870 0.028 0.000 1.075 286 L CA -0.743 54.115 54.840 0.029 0.000 0.804 286 L CB 1.030 43.110 42.059 0.034 0.000 1.174 286 L HN -0.110 nan 8.230 nan 0.000 0.438 287 T N -1.284 113.285 114.554 0.024 0.000 2.791 287 T HA -0.032 4.318 4.350 0.000 0.000 0.323 287 T C 1.100 175.816 174.700 0.027 0.000 1.082 287 T CA -0.306 61.807 62.100 0.023 0.000 1.084 287 T CB 0.820 69.700 68.868 0.019 0.000 0.992 287 T HN 0.674 nan 8.240 nan 0.000 0.547 288 R N 0.928 121.444 120.500 0.027 0.000 2.127 288 R HA -0.103 4.237 4.340 0.000 0.000 0.238 288 R C 2.258 178.576 176.300 0.029 0.000 1.134 288 R CA 1.937 58.056 56.100 0.032 0.000 0.975 288 R CB -0.763 29.556 30.300 0.032 0.000 0.865 288 R HN 0.875 nan 8.270 nan 0.000 0.447 289 E N 0.251 120.465 120.200 0.024 0.000 2.028 289 E HA -0.195 4.156 4.350 0.000 0.000 0.191 289 E C 1.870 178.482 176.600 0.020 0.000 0.988 289 E CA 1.606 58.019 56.400 0.020 0.000 0.799 289 E CB -0.124 29.586 29.700 0.016 0.000 0.755 289 E HN 0.564 nan 8.360 nan 0.000 0.447 290 E N 0.821 121.034 120.200 0.022 0.000 2.153 290 E HA -0.197 4.153 4.350 0.000 0.000 0.194 290 E C 2.054 178.670 176.600 0.028 0.000 0.988 290 E CA 0.760 57.174 56.400 0.023 0.000 0.811 290 E CB -0.014 29.700 29.700 0.023 0.000 0.746 290 E HN 0.269 nan 8.360 nan 0.000 0.466 291 E N 0.899 121.118 120.200 0.032 0.000 2.031 291 E HA -0.157 4.194 4.350 0.000 0.000 0.193 291 E C 2.070 178.689 176.600 0.032 0.000 0.994 291 E CA 0.656 57.079 56.400 0.039 0.000 0.800 291 E CB 0.022 29.750 29.700 0.047 0.000 0.752 291 E HN 0.199 nan 8.360 nan 0.000 0.447 292 L N 0.693 121.933 121.223 0.028 0.000 2.265 292 L HA -0.156 4.184 4.340 0.000 0.000 0.215 292 L C 2.487 179.363 176.870 0.009 0.000 1.117 292 L CA 1.383 56.235 54.840 0.020 0.000 0.782 292 L CB -0.253 41.819 42.059 0.022 0.000 0.914 292 L HN 0.278 nan 8.230 nan 0.000 0.441 293 S N -1.086 114.620 115.700 0.011 0.000 2.456 293 S HA -0.082 4.389 4.470 0.000 0.000 0.224 293 S C 1.789 176.392 174.600 0.006 0.000 1.035 293 S CA -0.020 58.183 58.200 0.006 0.000 0.940 293 S CB -0.317 62.888 63.200 0.008 0.000 0.799 293 S HN 0.240 nan 8.310 nan 0.000 0.508 294 L N 1.688 122.919 121.223 0.014 0.000 2.042 294 L HA 0.099 4.439 4.340 0.000 0.000 0.210 294 L C 2.180 179.048 176.870 -0.003 0.000 1.076 294 L CA 1.596 56.446 54.840 0.017 0.000 0.749 294 L CB -1.040 41.040 42.059 0.035 0.000 0.893 294 L HN 0.431 nan 8.230 nan 0.000 0.432 295 L N -0.475 120.741 121.223 -0.012 0.000 2.017 295 L HA -0.241 4.099 4.340 0.000 0.000 0.208 295 L C 2.516 179.351 176.870 -0.057 0.000 1.073 295 L CA 1.874 56.684 54.840 -0.049 0.000 0.745 295 L CB -0.752 41.286 42.059 -0.036 0.000 0.894 295 L HN 0.414 nan 8.230 nan 0.000 0.432 296 Q N -0.577 119.203 119.800 -0.033 0.000 2.133 296 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 296 Q C 2.323 178.304 176.000 -0.032 0.000 0.991 296 Q CA 2.430 58.215 55.803 -0.030 0.000 0.867 296 Q CB -0.207 28.521 28.738 -0.016 0.000 0.911 296 Q HN 0.619 nan 8.270 nan 0.000 0.417 297 E N -0.019 120.168 120.200 -0.022 0.000 2.076 297 E HA -0.130 4.220 4.350 0.000 0.000 0.190 297 E C 1.992 178.579 176.600 -0.021 0.000 0.979 297 E CA 0.488 56.880 56.400 -0.013 0.000 0.807 297 E CB 0.003 29.705 29.700 0.003 0.000 0.761 297 E HN 0.364 nan 8.360 nan 0.000 0.454 298 I N 0.896 121.439 120.570 -0.045 0.000 2.113 298 I HA -0.359 3.811 4.170 0.000 0.000 0.242 298 I C 2.617 178.673 176.117 -0.102 0.000 1.064 298 I CA 1.425 62.671 61.300 -0.089 0.000 1.320 298 I CB -0.195 37.661 38.000 -0.241 0.000 1.028 298 I HN 0.053 nan 8.210 nan 0.000 0.406 299 R N 0.031 120.462 120.500 -0.115 0.000 2.105 299 R HA -0.187 4.153 4.340 0.000 0.000 0.239 299 R C 2.371 178.643 176.300 -0.047 0.000 1.135 299 R CA 2.135 58.180 56.100 -0.092 0.000 0.967 299 R CB -0.729 29.519 30.300 -0.087 0.000 0.861 299 R HN 0.574 nan 8.270 nan 0.000 0.442 300 T N -1.787 112.746 114.554 -0.034 0.000 2.904 300 T HA -0.072 4.278 4.350 0.000 0.000 0.267 300 T C 1.696 176.393 174.700 -0.005 0.000 1.059 300 T CA 1.121 63.207 62.100 -0.023 0.000 1.137 300 T CB -0.109 68.747 68.868 -0.020 0.000 0.879 300 T HN 0.229 nan 8.240 nan 0.000 0.467 301 S N 1.081 116.788 115.700 0.012 0.000 2.685 301 S HA 0.404 4.874 4.470 0.000 0.000 0.240 301 S C 0.362 175.011 174.600 0.082 0.000 0.967 301 S CA -0.811 57.415 58.200 0.043 0.000 1.009 301 S CB -0.994 62.237 63.200 0.052 0.000 0.776 301 S HN 0.483 nan 8.310 nan 0.000 0.467 302 L N 1.991 123.260 121.223 0.076 0.000 2.436 302 L HA 0.328 4.668 4.340 0.000 0.000 0.265 302 L C 0.640 177.613 176.870 0.172 0.000 1.168 302 L CA -1.033 53.890 54.840 0.139 0.000 0.815 302 L CB 0.259 42.388 42.059 0.116 0.000 1.109 302 L HN 0.404 nan 8.230 nan 0.000 0.462 303 Y N 2.064 122.426 120.300 0.103 0.000 2.811 303 Y HA -0.042 4.508 4.550 0.000 0.000 0.334 303 Y C -0.300 175.685 175.900 0.143 0.000 1.247 303 Y CA 0.199 58.357 58.100 0.097 0.000 1.526 303 Y CB 0.088 38.589 38.460 0.068 0.000 1.284 303 Y HN 0.442 nan 8.280 nan 0.000 0.586 304 H N 7.086 125.659 119.070 -0.828 0.000 2.840 304 H HA 0.440 4.996 4.556 0.000 0.000 0.340 304 H C -2.639 172.181 175.328 -0.847 0.000 1.004 304 H CA -2.191 53.435 56.048 -0.703 0.000 1.288 304 H CB 1.168 30.757 29.762 -0.288 0.000 1.607 304 H HN 0.539 nan 8.280 nan 0.000 0.522 305 P HA 0.127 nan 4.420 nan 0.000 0.269 305 P C -0.612 176.434 177.300 -0.424 0.000 1.209 305 P CA -0.338 62.398 63.100 -0.606 0.000 0.776 305 P CB 1.103 32.596 31.700 -0.346 0.000 0.876 306 S N 0.016 115.605 115.700 -0.186 0.000 2.690 306 S HA 0.470 4.941 4.470 0.000 0.000 0.291 306 S C 0.202 174.763 174.600 -0.066 0.000 1.138 306 S CA -0.632 57.510 58.200 -0.097 0.000 1.013 306 S CB 0.735 63.912 63.200 -0.039 0.000 1.053 306 S HN 0.676 nan 8.310 nan 0.000 0.539 307 T N 0.621 115.152 114.554 -0.038 0.000 2.930 307 T HA 0.406 4.757 4.350 0.000 0.000 0.306 307 T C -2.014 172.678 174.700 -0.014 0.000 1.045 307 T CA -1.131 60.954 62.100 -0.025 0.000 1.134 307 T CB -0.308 68.552 68.868 -0.013 0.000 0.961 307 T HN 0.618 nan 8.240 nan 0.000 0.545 308 P HA 0.384 nan 4.420 nan 0.000 0.274 308 P C -2.717 174.583 177.300 0.001 0.000 1.256 308 P CA -1.518 61.581 63.100 -0.001 0.000 0.795 308 P CB -0.718 30.983 31.700 0.002 0.000 1.038 309 P HA 0.233 nan 4.420 nan 0.000 0.274 309 P C -0.551 176.754 177.300 0.007 0.000 1.231 309 P CA -0.258 62.845 63.100 0.006 0.000 0.790 309 P CB 0.242 31.947 31.700 0.008 0.000 0.951 310 A N 2.061 124.884 122.820 0.006 0.000 2.425 310 A HA 0.421 4.741 4.320 0.000 0.000 0.249 310 A C 0.586 178.181 177.584 0.018 0.000 1.084 310 A CA -0.121 51.922 52.037 0.009 0.000 0.781 310 A CB -0.472 18.531 19.000 0.005 0.000 1.019 310 A HN 0.607 nan 8.150 nan 0.000 0.490 311 S N 1.809 117.525 115.700 0.026 0.000 2.580 311 S HA 0.233 4.703 4.470 0.000 0.000 0.274 311 S C 1.216 175.838 174.600 0.037 0.000 1.329 311 S CA -0.063 58.157 58.200 0.033 0.000 1.036 311 S CB 0.944 64.169 63.200 0.041 0.000 0.919 311 S HN 1.250 nan 8.310 nan 0.000 0.515 312 S N 2.078 117.798 115.700 0.034 0.000 2.407 312 S HA -0.182 4.288 4.470 0.000 0.000 0.235 312 S C 0.845 175.470 174.600 0.042 0.000 1.036 312 S CA 1.021 59.241 58.200 0.033 0.000 1.013 312 S CB -0.571 62.646 63.200 0.028 0.000 0.820 312 S HN 0.818 nan 8.310 nan 0.000 0.476 313 R N 1.932 122.463 120.500 0.052 0.000 2.868 313 R HA 0.349 4.689 4.340 0.000 0.000 0.289 313 R C -0.433 175.930 176.300 0.105 0.000 1.443 313 R CA -0.127 56.013 56.100 0.067 0.000 1.651 313 R CB 0.905 31.237 30.300 0.053 0.000 1.242 313 R HN 0.468 nan 8.270 nan 0.000 0.621 314 S N 0.242 116.007 115.700 0.109 0.000 2.738 314 S HA 0.605 5.075 4.470 0.000 0.000 0.284 314 S C -0.383 174.360 174.600 0.239 0.000 1.146 314 S CA -0.820 57.468 58.200 0.146 0.000 0.997 314 S CB 1.351 64.585 63.200 0.056 0.000 1.081 314 S HN 0.525 nan 8.310 nan 0.000 0.553 315 W N -0.952 120.353 121.300 0.008 0.000 3.127 315 W HA 0.736 5.396 4.660 0.000 0.000 0.330 315 W C -1.701 174.824 176.519 0.009 0.000 1.187 315 W CA -0.881 56.466 57.345 0.002 0.000 1.198 315 W CB 0.911 30.366 29.460 -0.008 0.000 1.408 315 W HN 0.577 nan 8.180 nan 0.000 0.529 316 S N 3.486 119.160 115.700 -0.044 0.000 2.503 316 S HA 0.601 5.071 4.470 0.000 0.000 0.301 316 S C -2.396 172.155 174.600 -0.081 0.000 1.087 316 S CA -1.179 56.860 58.200 -0.269 0.000 1.042 316 S CB 2.034 65.152 63.200 -0.136 0.000 1.043 316 S HN 0.235 nan 8.310 nan 0.000 0.489 317 P HA 0.182 nan 4.420 nan 0.000 0.271 317 P C -1.066 176.273 177.300 0.064 0.000 1.226 317 P CA -0.143 62.982 63.100 0.042 0.000 0.765 317 P CB 0.466 32.132 31.700 -0.057 0.000 0.835 318 V N 4.815 124.802 119.914 0.121 0.000 2.513 318 V HA 0.118 4.238 4.120 0.000 0.000 0.299 318 V C 0.496 176.633 176.094 0.072 0.000 1.035 318 V CA -0.955 61.392 62.300 0.077 0.000 0.889 318 V CB 2.156 34.025 31.823 0.077 0.000 0.988 318 V HN 0.289 nan 8.190 nan 0.000 0.440 319 V N 4.465 124.408 119.914 0.050 0.000 2.475 319 V HA 0.369 4.489 4.120 0.000 0.000 0.292 319 V C 1.366 177.486 176.094 0.044 0.000 1.003 319 V CA 1.403 63.730 62.300 0.044 0.000 1.120 319 V CB -0.227 31.616 31.823 0.032 0.000 0.937 319 V HN 1.352 nan 8.190 nan 0.000 0.476 320 G N 3.273 112.101 108.800 0.047 0.000 2.144 320 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 320 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 320 G C 0.059 174.984 174.900 0.042 0.000 0.988 320 G CA 0.193 45.317 45.100 0.039 0.000 0.659 320 G HN 0.802 nan 8.290 nan 0.000 0.522 321 Q N 0.258 120.093 119.800 0.058 0.000 2.256 321 Q HA 0.629 4.969 4.340 0.000 0.000 0.254 321 Q C 0.525 176.550 176.000 0.041 0.000 0.916 321 Q CA -0.816 55.021 55.803 0.056 0.000 0.932 321 Q CB 0.593 29.391 28.738 0.100 0.000 1.207 321 Q HN 0.381 nan 8.270 nan 0.000 0.426 322 L N 4.006 125.234 121.223 0.008 0.000 2.513 322 L HA 0.166 4.506 4.340 0.000 0.000 0.272 322 L C -0.553 176.290 176.870 -0.044 0.000 1.187 322 L CA 0.098 54.931 54.840 -0.011 0.000 0.895 322 L CB 0.672 42.714 42.059 -0.028 0.000 1.147 322 L HN 0.463 nan 8.230 nan 0.000 0.483 323 V N 3.672 123.573 119.914 -0.022 0.000 3.048 323 V HA 0.365 4.485 4.120 0.000 0.000 0.303 323 V C -0.880 175.219 176.094 0.009 0.000 1.214 323 V CA -0.615 61.666 62.300 -0.032 0.000 0.984 323 V CB 2.596 34.466 31.823 0.078 0.000 1.054 323 V HN 0.748 nan 8.190 nan 0.000 0.430 324 Q N 2.215 122.011 119.800 -0.007 0.000 2.375 324 Q HA 0.568 4.908 4.340 0.000 0.000 0.271 324 Q C -1.071 175.124 176.000 0.324 0.000 1.074 324 Q CA -0.615 55.259 55.803 0.118 0.000 0.808 324 Q CB 3.165 31.920 28.738 0.029 0.000 1.327 324 Q HN 0.692 nan 8.270 nan 0.000 0.441 325 E N 1.732 122.171 120.200 0.399 0.000 2.191 325 E HA 0.238 4.588 4.350 0.000 0.000 0.274 325 E C -0.931 175.905 176.600 0.393 0.000 0.948 325 E CA -0.664 55.978 56.400 0.405 0.000 0.802 325 E CB 1.348 31.234 29.700 0.310 0.000 1.137 325 E HN 0.375 nan 8.360 nan 0.000 0.397 326 R N 2.885 123.455 120.500 0.116 0.000 2.537 326 R HA 0.101 4.442 4.340 0.000 0.000 0.280 326 R C -0.619 175.506 176.300 -0.291 0.000 1.058 326 R CA -0.401 55.450 56.100 -0.416 0.000 1.057 326 R CB 0.566 30.569 30.300 -0.496 0.000 0.973 326 R HN 0.280 nan 8.270 nan 0.000 0.438 327 V N 5.572 125.168 119.914 -0.529 0.000 2.599 327 V HA -0.048 4.072 4.120 0.000 0.000 0.300 327 V C 1.559 177.439 176.094 -0.357 0.000 1.034 327 V CA 0.702 62.684 62.300 -0.531 0.000 1.115 327 V CB 0.662 32.147 31.823 -0.563 0.000 0.934 327 V HN 1.096 nan 8.190 nan 0.000 0.485 328 A N 5.392 128.050 122.820 -0.270 0.000 1.844 328 A HA -0.053 4.267 4.320 0.000 0.000 0.214 328 A C 1.759 179.166 177.584 -0.294 0.000 1.217 328 A CA 2.137 53.910 52.037 -0.439 0.000 0.644 328 A CB -0.451 18.369 19.000 -0.300 0.000 0.850 328 A HN 1.139 nan 8.150 nan 0.000 0.456 329 R N 0.890 121.307 120.500 -0.139 0.000 3.194 329 R HA 0.505 4.845 4.340 0.000 0.000 0.306 329 R C -2.465 173.791 176.300 -0.073 0.000 1.347 329 R CA -1.173 54.894 56.100 -0.055 0.000 1.540 329 R CB -1.294 29.019 30.300 0.021 0.000 1.352 329 R HN 0.669 nan 8.270 nan 0.000 0.621 330 P HA 0.164 nan 4.420 nan 0.000 0.261 330 P C 0.065 177.318 177.300 -0.079 0.000 1.183 330 P CA 0.250 63.273 63.100 -0.128 0.000 0.761 330 P CB 1.141 32.740 31.700 -0.168 0.000 0.785 331 A N 3.641 126.423 122.820 -0.064 0.000 2.366 331 A HA 0.240 4.560 4.320 0.000 0.000 0.250 331 A C 0.800 178.359 177.584 -0.042 0.000 1.099 331 A CA -0.167 51.845 52.037 -0.042 0.000 0.794 331 A CB -0.269 18.712 19.000 -0.032 0.000 1.056 331 A HN 0.631 nan 8.150 nan 0.000 0.499 332 S N -0.230 115.453 115.700 -0.029 0.000 2.537 332 S HA 0.256 4.726 4.470 0.000 0.000 0.286 332 S C 0.811 175.395 174.600 -0.026 0.000 1.299 332 S CA 0.552 58.737 58.200 -0.025 0.000 1.067 332 S CB -0.649 62.541 63.200 -0.017 0.000 0.864 332 S HN 1.261 nan 8.310 nan 0.000 0.494 333 L N 0.878 122.085 121.223 -0.026 0.000 5.081 333 L HA -0.200 4.140 4.340 0.000 0.000 0.423 333 L C 0.479 177.330 176.870 -0.031 0.000 1.019 333 L CA 0.726 55.551 54.840 -0.025 0.000 1.223 333 L CB -0.992 41.056 42.059 -0.018 0.000 1.940 333 L HN 0.649 nan 8.230 nan 0.000 0.675 334 R N 0.251 120.725 120.500 -0.042 0.000 2.674 334 R HA 0.585 4.925 4.340 0.000 0.000 0.266 334 R C -2.061 174.201 176.300 -0.063 0.000 1.016 334 R CA -1.898 54.171 56.100 -0.051 0.000 1.062 334 R CB 0.045 30.311 30.300 -0.057 0.000 1.142 334 R HN -0.201 nan 8.270 nan 0.000 0.517 335 P HA 0.191 nan 4.420 nan 0.000 0.268 335 P C 0.282 177.508 177.300 -0.123 0.000 1.204 335 P CA -0.027 63.043 63.100 -0.051 0.000 0.768 335 P CB 0.588 32.272 31.700 -0.027 0.000 0.842 336 R N 1.022 121.447 120.500 -0.126 0.000 2.307 336 R HA 0.076 4.417 4.340 0.000 0.000 0.199 336 R C -0.420 175.437 176.300 -0.738 0.000 1.000 336 R CA 0.630 56.505 56.100 -0.374 0.000 1.023 336 R CB 0.074 30.183 30.300 -0.318 0.000 0.908 336 R HN 0.521 nan 8.270 nan 0.000 0.473 337 W N -0.838 120.362 121.300 -0.166 0.000 2.936 337 W HA 0.361 5.022 4.660 0.001 0.000 0.338 337 W C 0.008 176.388 176.519 -0.232 0.000 1.121 337 W CA -0.913 56.330 57.345 -0.170 0.000 1.209 337 W CB 0.701 30.110 29.460 -0.086 0.000 1.420 337 W HN -0.070 nan 8.180 nan 0.000 0.516 338 H N 1.419 120.568 119.070 0.132 0.000 2.671 338 H HA 0.142 4.698 4.556 0.000 0.000 0.372 338 H C 0.408 175.746 175.328 0.016 0.000 1.227 338 H CA -0.102 55.923 56.048 -0.038 0.000 1.426 338 H CB 0.836 30.505 29.762 -0.155 0.000 1.480 338 H HN 0.378 nan 8.280 nan 0.000 0.611 339 K N 1.247 121.708 120.400 0.102 0.000 2.187 339 K HA 0.230 4.550 4.320 0.000 0.000 0.247 339 K C -2.625 174.022 176.600 0.078 0.000 1.019 339 K CA -1.212 55.115 56.287 0.066 0.000 0.893 339 K CB -0.423 32.102 32.500 0.040 0.000 1.025 339 K HN 0.201 nan 8.250 nan 0.000 0.500 340 P HA 0.081 nan 4.420 nan 0.000 0.274 340 P C -1.160 176.174 177.300 0.056 0.000 1.231 340 P CA -0.397 62.727 63.100 0.040 0.000 0.790 340 P CB 1.229 32.933 31.700 0.008 0.000 0.951 341 S N -0.759 114.977 115.700 0.060 0.000 2.618 341 S HA 0.716 5.186 4.470 0.000 0.000 0.277 341 S C -0.799 173.834 174.600 0.055 0.000 1.138 341 S CA -0.724 57.515 58.200 0.065 0.000 0.844 341 S CB 1.422 64.677 63.200 0.091 0.000 1.127 341 S HN 0.486 nan 8.310 nan 0.000 0.474 342 T N -0.057 114.527 114.554 0.051 0.000 2.855 342 T HA 0.583 4.933 4.350 0.000 0.000 0.281 342 T C -0.489 174.246 174.700 0.058 0.000 1.007 342 T CA -0.604 61.526 62.100 0.048 0.000 1.009 342 T CB 0.922 69.811 68.868 0.036 0.000 0.983 342 T HN 0.644 nan 8.240 nan 0.000 0.455 343 V N 6.592 126.546 119.914 0.067 0.000 2.521 343 V HA 0.173 4.294 4.120 0.000 0.000 0.286 343 V C 1.161 177.287 176.094 0.053 0.000 1.034 343 V CA 0.182 62.525 62.300 0.073 0.000 1.045 343 V CB 0.457 32.336 31.823 0.092 0.000 0.974 343 V HN 0.885 nan 8.190 nan 0.000 0.480 344 L N 3.961 125.212 121.223 0.047 0.000 2.347 344 L HA 0.321 4.662 4.340 0.000 0.000 0.196 344 L C 1.122 178.011 176.870 0.033 0.000 1.072 344 L CA 0.799 55.660 54.840 0.036 0.000 0.817 344 L CB -0.153 41.925 42.059 0.031 0.000 1.029 344 L HN 0.665 nan 8.230 nan 0.000 0.478 345 K N 0.116 120.536 120.400 0.034 0.000 2.422 345 K HA 0.636 4.956 4.320 0.000 0.000 0.251 345 K C -1.032 175.586 176.600 0.030 0.000 0.933 345 K CA -0.468 55.836 56.287 0.029 0.000 0.798 345 K CB 1.617 34.133 32.500 0.025 0.000 1.238 345 K HN -0.163 nan 8.250 nan 0.000 0.428 346 V N 5.012 124.939 119.914 0.023 0.000 2.304 346 V HA 0.182 4.303 4.120 0.000 0.000 0.262 346 V C 1.478 177.578 176.094 0.009 0.000 1.061 346 V CA -0.316 61.992 62.300 0.013 0.000 0.872 346 V CB -0.070 31.757 31.823 0.006 0.000 1.077 346 V HN 0.869 nan 8.190 nan 0.000 0.480 347 L N 3.361 124.592 121.223 0.013 0.000 1.994 347 L HA -0.068 4.272 4.340 0.000 0.000 0.208 347 L C 1.101 177.978 176.870 0.011 0.000 1.071 347 L CA 1.543 56.393 54.840 0.018 0.000 0.745 347 L CB -0.072 42.005 42.059 0.028 0.000 0.892 347 L HN 0.913 nan 8.230 nan 0.000 0.431 348 N N -3.442 115.259 118.700 0.001 0.000 2.972 348 N HA 0.269 5.009 4.740 0.000 0.000 0.262 348 N C -2.540 172.951 175.510 -0.032 0.000 1.478 348 N CA -1.703 51.343 53.050 -0.007 0.000 0.841 348 N CB 0.187 38.677 38.487 0.004 0.000 1.512 348 N HN -0.378 nan 8.380 nan 0.000 0.548 349 P HA 0.143 nan 4.420 nan 0.000 0.239 349 P C 0.157 177.377 177.300 -0.133 0.000 1.184 349 P CA 0.781 63.828 63.100 -0.088 0.000 0.760 349 P CB 0.204 31.856 31.700 -0.081 0.000 0.884 350 R N -2.523 117.921 120.500 -0.093 0.000 2.517 350 R HA 0.205 4.545 4.340 0.000 0.000 0.265 350 R C -0.019 176.230 176.300 -0.085 0.000 0.921 350 R CA 0.367 56.404 56.100 -0.106 0.000 1.054 350 R CB 0.781 31.044 30.300 -0.062 0.000 1.340 350 R HN 0.089 nan 8.270 nan 0.000 0.551 351 T N 0.530 115.054 114.554 -0.049 0.000 2.856 351 T HA 0.554 4.905 4.350 0.000 0.000 0.283 351 T C -0.818 173.879 174.700 -0.004 0.000 1.008 351 T CA -0.479 61.608 62.100 -0.022 0.000 0.997 351 T CB 2.841 71.715 68.868 0.010 0.000 0.992 351 T HN -0.249 nan 8.240 nan 0.000 0.454 352 V N 2.023 121.949 119.914 0.019 0.000 3.049 352 V HA 0.541 4.662 4.120 0.000 0.000 0.309 352 V C -1.027 175.096 176.094 0.049 0.000 1.148 352 V CA -0.759 61.563 62.300 0.037 0.000 0.990 352 V CB 2.661 34.517 31.823 0.055 0.000 1.039 352 V HN 0.772 nan 8.190 nan 0.000 0.430 353 V N 5.542 125.485 119.914 0.048 0.000 2.370 353 V HA 0.562 4.682 4.120 0.000 0.000 0.283 353 V C -0.176 175.949 176.094 0.052 0.000 1.023 353 V CA -0.393 61.935 62.300 0.047 0.000 0.857 353 V CB 1.214 33.059 31.823 0.038 0.000 0.985 353 V HN 0.710 nan 8.190 nan 0.000 0.443 354 I N 2.736 123.339 120.570 0.054 0.000 2.693 354 I HA 0.698 4.868 4.170 0.000 0.000 0.303 354 I C -0.789 175.351 176.117 0.038 0.000 1.025 354 I CA -1.122 60.212 61.300 0.057 0.000 1.086 354 I CB 1.875 39.922 38.000 0.079 0.000 1.268 354 I HN 0.440 nan 8.210 nan 0.000 0.440 355 L N 5.613 126.858 121.223 0.037 0.000 2.261 355 L HA 0.416 4.756 4.340 0.000 0.000 0.289 355 L C -0.188 176.701 176.870 0.033 0.000 1.059 355 L CA 0.370 55.224 54.840 0.024 0.000 0.816 355 L CB 0.124 42.196 42.059 0.023 0.000 1.191 355 L HN 0.896 nan 8.230 nan 0.000 0.431 356 D N 2.417 122.825 120.400 0.012 0.000 2.494 356 D HA 0.130 4.770 4.640 0.000 0.000 0.256 356 D C -0.325 176.006 176.300 0.052 0.000 1.197 356 D CA -0.078 53.949 54.000 0.045 0.000 1.096 356 D CB -0.008 40.781 40.800 -0.019 0.000 1.191 356 D HN 0.651 nan 8.370 nan 0.000 0.608 357 H N -1.141 117.887 119.070 -0.069 0.000 3.008 357 H HA 0.641 5.197 4.556 0.000 0.000 0.268 357 H C -0.539 174.761 175.328 -0.047 0.000 1.323 357 H CA -0.871 55.143 56.048 -0.056 0.000 1.401 357 H CB -0.061 29.656 29.762 -0.075 0.000 1.556 357 H HN 0.266 nan 8.280 nan 0.000 0.502 358 L N 3.155 124.351 121.223 -0.044 0.000 2.949 358 L HA 0.442 4.782 4.340 0.000 0.000 0.258 358 L C -1.003 175.862 176.870 -0.008 0.000 0.941 358 L CA -0.247 54.594 54.840 0.002 0.000 1.053 358 L CB 1.682 43.772 42.059 0.052 0.000 1.550 358 L HN 0.856 nan 8.230 nan 0.000 0.493 359 G N 2.730 111.522 108.800 -0.014 0.000 2.605 359 G HA2 0.554 4.514 3.960 0.000 0.000 0.304 359 G HA3 0.554 4.514 3.960 0.000 0.000 0.304 359 G C -1.154 173.726 174.900 -0.034 0.000 1.333 359 G CA -0.477 44.611 45.100 -0.019 0.000 0.973 359 G HN 0.565 nan 8.290 nan 0.000 0.507 360 N N 1.068 119.730 118.700 -0.063 0.000 2.430 360 N HA 0.333 5.073 4.740 0.000 0.000 0.298 360 N C -0.473 175.011 175.510 -0.043 0.000 1.130 360 N CA -0.852 52.161 53.050 -0.061 0.000 0.894 360 N CB 1.132 39.562 38.487 -0.095 0.000 1.209 360 N HN 0.317 nan 8.380 nan 0.000 0.503 361 N N 1.410 120.095 118.700 -0.025 0.000 2.470 361 N HA 0.211 4.951 4.740 0.000 0.000 0.268 361 N C -0.700 174.804 175.510 -0.011 0.000 1.136 361 N CA 0.102 53.147 53.050 -0.008 0.000 0.961 361 N CB 0.508 38.997 38.487 0.003 0.000 1.067 361 N HN 0.254 nan 8.380 nan 0.000 0.468 362 R N 1.066 121.568 120.500 0.002 0.000 2.575 362 R HA 0.380 4.720 4.340 0.000 0.000 0.293 362 R C -0.856 175.465 176.300 0.035 0.000 0.983 362 R CA -0.569 55.537 56.100 0.010 0.000 0.887 362 R CB 1.539 31.840 30.300 0.002 0.000 1.184 362 R HN 0.428 nan 8.270 nan 0.000 0.445 363 T N 2.837 117.417 114.554 0.043 0.000 2.738 363 T HA 0.347 4.697 4.350 0.000 0.000 0.298 363 T C 0.350 175.089 174.700 0.065 0.000 0.962 363 T CA -0.546 61.587 62.100 0.056 0.000 0.972 363 T CB 0.624 69.530 68.868 0.063 0.000 0.928 363 T HN 0.431 nan 8.240 nan 0.000 0.474 364 V N 0.701 120.653 119.914 0.063 0.000 3.001 364 V HA 0.855 4.975 4.120 0.000 0.000 0.314 364 V C 0.006 176.114 176.094 0.024 0.000 1.099 364 V CA -1.023 61.316 62.300 0.066 0.000 0.989 364 V CB 2.102 33.983 31.823 0.097 0.000 1.040 364 V HN 0.641 nan 8.190 nan 0.000 0.434 365 S N 0.758 116.438 115.700 -0.033 0.000 2.610 365 S HA 0.478 4.948 4.470 0.000 0.000 0.273 365 S C 1.136 175.724 174.600 -0.021 0.000 1.274 365 S CA -0.267 57.837 58.200 -0.159 0.000 1.023 365 S CB 0.883 63.736 63.200 -0.578 0.000 0.962 365 S HN 1.004 nan 8.310 nan 0.000 0.523 366 I N 0.499 121.055 120.570 -0.023 0.000 2.830 366 I HA 0.027 4.197 4.170 0.000 0.000 0.263 366 I C 0.926 177.180 176.117 0.227 0.000 1.230 366 I CA 0.978 62.334 61.300 0.095 0.000 1.480 366 I CB -0.332 37.575 38.000 -0.156 0.000 1.095 366 I HN 0.386 nan 8.210 nan 0.000 0.455 367 D N 1.902 122.397 120.400 0.158 0.000 2.263 367 D HA -0.113 4.527 4.640 0.000 0.000 0.208 367 D C 1.110 177.580 176.300 0.284 0.000 0.971 367 D CA 0.949 55.102 54.000 0.254 0.000 0.867 367 D CB -0.304 40.689 40.800 0.321 0.000 0.929 367 D HN 0.436 nan 8.370 nan 0.000 0.492 368 N N -0.008 118.839 118.700 0.246 0.000 2.279 368 N HA 0.173 4.913 4.740 0.000 0.000 0.226 368 N C -0.364 175.348 175.510 0.337 0.000 1.126 368 N CA 0.049 53.242 53.050 0.239 0.000 0.846 368 N CB 0.883 39.475 38.487 0.175 0.000 1.050 368 N HN 0.189 nan 8.380 nan 0.000 0.502 369 L N 0.481 121.967 121.223 0.439 0.000 2.388 369 L HA 0.483 4.824 4.340 0.000 0.000 0.264 369 L C -0.114 176.982 176.870 0.377 0.000 0.998 369 L CA -0.953 54.171 54.840 0.473 0.000 0.817 369 L CB 2.593 44.934 42.059 0.470 0.000 1.338 369 L HN -0.047 nan 8.230 nan 0.000 0.414 370 K N 1.987 122.371 120.400 -0.026 0.000 2.316 370 K HA 0.611 4.931 4.320 0.000 0.000 0.251 370 K C -2.915 173.259 176.600 -0.709 0.000 0.934 370 K CA -1.860 54.105 56.287 -0.536 0.000 0.802 370 K CB 2.491 34.420 32.500 -0.952 0.000 1.171 370 K HN 0.122 nan 8.250 nan 0.000 0.426 371 P HA 0.050 nan 4.420 nan 0.000 0.281 371 P C -0.600 176.376 177.300 -0.540 0.000 1.286 371 P CA -0.113 62.480 63.100 -0.845 0.000 0.772 371 P CB 0.586 31.676 31.700 -1.018 0.000 0.862 372 T N 2.724 117.057 114.554 -0.369 0.000 2.866 372 T HA 0.123 4.473 4.350 0.000 0.000 0.293 372 T C 0.899 175.429 174.700 -0.283 0.000 1.005 372 T CA 0.287 62.215 62.100 -0.285 0.000 1.162 372 T CB -0.371 68.396 68.868 -0.168 0.000 0.968 372 T HN 0.452 nan 8.240 nan 0.000 0.530 373 S N 4.010 119.511 115.700 -0.332 0.000 2.616 373 S HA 0.521 4.991 4.470 0.000 0.000 0.277 373 S C -0.055 174.280 174.600 -0.442 0.000 1.234 373 S CA -1.033 56.878 58.200 -0.481 0.000 1.028 373 S CB 0.593 63.374 63.200 -0.699 0.000 0.988 373 S HN 0.931 nan 8.310 nan 0.000 0.522 374 H N 0.000 119.021 119.070 -0.081 0.000 2.539 374 H HA 0.000 4.556 4.556 0.000 0.000 0.296 374 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 374 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 374 H HN 0.000 nan 8.280 nan 0.000 0.496