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 1kfa_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LSVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSSRF SGFPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE FTFGSGTKLE IKRADAGPTV SSFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHASYTcE DATA SEQUENCE AAHKTSTSPI AKSFNRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.278 176.300 -0.037 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.027 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 V N 1.283 121.177 119.914 -0.033 0.000 2.348 2 V HA 0.295 4.413 4.120 -0.004 0.000 0.270 2 V C 0.063 176.158 176.094 0.002 0.000 1.037 2 V CA -0.559 61.718 62.300 -0.037 0.000 0.872 2 V CB 1.169 32.967 31.823 -0.043 0.000 1.002 2 V HN 0.336 nan 8.190 nan 0.000 0.464 3 V N 7.132 127.049 119.914 0.005 0.000 2.488 3 V HA 0.279 4.397 4.120 -0.004 0.000 0.277 3 V C 0.364 176.475 176.094 0.029 0.000 1.046 3 V CA -0.151 62.164 62.300 0.025 0.000 0.986 3 V CB 1.134 32.972 31.823 0.025 0.000 0.989 3 V HN 0.689 nan 8.190 nan 0.000 0.475 4 M N 4.726 124.349 119.600 0.038 0.000 2.047 4 M HA 0.375 4.853 4.480 -0.004 0.000 0.342 4 M C 0.019 176.351 176.300 0.054 0.000 1.058 4 M CA -0.029 55.288 55.300 0.028 0.000 0.991 4 M CB 0.913 33.514 32.600 0.001 0.000 1.474 4 M HN 0.579 nan 8.290 nan 0.000 0.419 5 T N 3.008 117.595 114.554 0.054 0.000 2.927 5 T HA 0.654 5.002 4.350 -0.004 0.000 0.281 5 T C 0.022 174.770 174.700 0.080 0.000 0.998 5 T CA -0.684 61.457 62.100 0.067 0.000 1.019 5 T CB 1.880 70.784 68.868 0.061 0.000 1.061 5 T HN 0.515 nan 8.240 nan 0.000 0.518 6 Q N 0.089 119.946 119.800 0.094 0.000 2.416 6 Q HA 0.633 4.971 4.340 -0.004 0.000 0.281 6 Q C -1.408 174.658 176.000 0.111 0.000 1.067 6 Q CA -0.905 54.974 55.803 0.127 0.000 0.809 6 Q CB 2.716 31.542 28.738 0.146 0.000 1.418 6 Q HN 0.553 nan 8.270 nan 0.000 0.411 7 T N 2.373 117.003 114.554 0.127 0.000 3.105 7 T HA 0.469 4.817 4.350 -0.004 0.000 0.321 7 T C -2.680 172.065 174.700 0.076 0.000 1.135 7 T CA -0.897 61.255 62.100 0.087 0.000 1.053 7 T CB 2.034 70.944 68.868 0.070 0.000 1.133 7 T HN 0.377 nan 8.240 nan 0.000 0.463 8 P HA 0.453 nan 4.420 nan 0.000 0.284 8 P C 0.512 177.841 177.300 0.050 0.000 1.292 8 P CA -0.658 62.468 63.100 0.043 0.000 0.800 8 P CB 1.338 33.054 31.700 0.028 0.000 1.188 9 L N -1.350 119.897 121.223 0.040 0.000 2.240 9 L HA 0.053 4.391 4.340 -0.004 0.000 0.211 9 L C 1.581 178.471 176.870 0.033 0.000 1.106 9 L CA 1.188 56.050 54.840 0.036 0.000 0.793 9 L CB -0.262 41.814 42.059 0.028 0.000 0.927 9 L HN 0.403 nan 8.230 nan 0.000 0.446 10 S N -0.778 114.941 115.700 0.032 0.000 2.632 10 S HA 0.740 5.208 4.470 -0.004 0.000 0.289 10 S C -1.340 173.284 174.600 0.040 0.000 1.115 10 S CA -0.544 57.679 58.200 0.037 0.000 0.889 10 S CB 1.900 65.115 63.200 0.024 0.000 1.116 10 S HN -0.004 nan 8.310 nan 0.000 0.486 11 L N 2.701 123.956 121.223 0.054 0.000 2.705 11 L HA 0.534 4.871 4.340 -0.004 0.000 0.260 11 L C -1.347 175.566 176.870 0.072 0.000 0.921 11 L CA 0.112 54.980 54.840 0.047 0.000 0.948 11 L CB 1.967 44.041 42.059 0.024 0.000 1.427 11 L HN 0.726 nan 8.230 nan 0.000 0.432 12 S N 3.564 119.307 115.700 0.072 0.000 2.640 12 S HA 0.815 5.283 4.470 -0.004 0.000 0.320 12 S C -0.843 173.800 174.600 0.072 0.000 1.097 12 S CA -0.644 57.618 58.200 0.103 0.000 1.092 12 S CB 1.608 64.892 63.200 0.140 0.000 0.988 12 S HN 0.733 nan 8.310 nan 0.000 0.470 13 V N 2.710 122.658 119.914 0.058 0.000 2.815 13 V HA 0.728 4.846 4.120 -0.004 0.000 0.314 13 V C -0.187 175.919 176.094 0.021 0.000 1.064 13 V CA -0.482 61.834 62.300 0.026 0.000 0.952 13 V CB 2.244 34.065 31.823 -0.002 0.000 1.020 13 V HN 1.030 nan 8.190 nan 0.000 0.439 14 S N 5.611 121.315 115.700 0.006 0.000 2.586 14 S HA 0.566 5.034 4.470 -0.004 0.000 0.274 14 S C -0.191 174.399 174.600 -0.017 0.000 1.281 14 S CA -0.529 57.667 58.200 -0.006 0.000 1.035 14 S CB 0.957 64.153 63.200 -0.006 0.000 0.962 14 S HN 0.667 nan 8.310 nan 0.000 0.512 15 L N 1.813 123.022 121.223 -0.024 0.000 2.506 15 L HA 0.256 4.594 4.340 -0.004 0.000 0.281 15 L C 1.654 178.506 176.870 -0.029 0.000 1.228 15 L CA 0.455 55.280 54.840 -0.026 0.000 0.850 15 L CB -0.527 41.515 42.059 -0.028 0.000 1.110 15 L HN 1.049 nan 8.230 nan 0.000 0.496 16 G N 0.815 109.594 108.800 -0.034 0.000 2.184 16 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.264 16 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.264 16 G C 0.026 174.900 174.900 -0.044 0.000 0.975 16 G CA 0.217 45.295 45.100 -0.038 0.000 0.642 16 G HN 0.655 nan 8.290 nan 0.000 0.536 17 D N -0.350 120.023 120.400 -0.045 0.000 2.437 17 D HA 0.572 5.210 4.640 -0.004 0.000 0.259 17 D C 0.422 176.679 176.300 -0.071 0.000 1.118 17 D CA -0.258 53.713 54.000 -0.049 0.000 1.017 17 D CB 0.796 41.575 40.800 -0.035 0.000 1.120 17 D HN 0.359 nan 8.370 nan 0.000 0.541 18 Q N 0.067 119.822 119.800 -0.074 0.000 2.293 18 Q HA 0.645 4.983 4.340 -0.004 0.000 0.261 18 Q C -1.597 174.342 176.000 -0.102 0.000 0.960 18 Q CA -0.830 54.912 55.803 -0.101 0.000 0.882 18 Q CB 1.387 30.068 28.738 -0.095 0.000 1.275 18 Q HN 0.459 nan 8.270 nan 0.000 0.445 19 A N 2.727 125.463 122.820 -0.139 0.000 2.337 19 A HA 0.665 4.983 4.320 -0.004 0.000 0.329 19 A C -0.959 176.516 177.584 -0.181 0.000 1.146 19 A CA -0.565 51.386 52.037 -0.144 0.000 0.800 19 A CB 1.900 20.802 19.000 -0.163 0.000 1.220 19 A HN 0.580 nan 8.150 nan 0.000 0.472 20 S N 2.354 117.962 115.700 -0.152 0.000 2.756 20 S HA 0.568 5.036 4.470 -0.004 0.000 0.303 20 S C -0.962 173.554 174.600 -0.139 0.000 1.135 20 S CA -0.574 57.533 58.200 -0.155 0.000 1.066 20 S CB -0.042 63.098 63.200 -0.099 0.000 1.008 20 S HN 0.490 nan 8.310 nan 0.000 0.482 21 I N 3.720 124.163 120.570 -0.212 0.000 2.354 21 I HA 0.446 4.613 4.170 -0.004 0.000 0.292 21 I C 0.596 176.734 176.117 0.035 0.000 0.989 21 I CA -0.480 60.749 61.300 -0.118 0.000 1.188 21 I CB 1.200 39.070 38.000 -0.217 0.000 1.342 21 I HN 0.593 nan 8.210 nan 0.000 0.457 22 S N 5.252 121.063 115.700 0.185 0.000 2.593 22 S HA 0.591 5.059 4.470 -0.004 0.000 0.297 22 S C -0.815 174.027 174.600 0.403 0.000 1.112 22 S CA -0.364 58.009 58.200 0.288 0.000 1.043 22 S CB 1.325 64.615 63.200 0.151 0.000 1.054 22 S HN 0.801 nan 8.310 nan 0.000 0.516 23 c N 4.275 123.114 118.600 0.398 0.000 2.431 23 c HA 0.788 5.356 4.570 -0.004 0.000 0.321 23 c C -0.838 173.379 174.090 0.212 0.000 1.202 23 c CA -0.615 55.842 56.329 0.215 0.000 1.398 23 c CB 0.787 43.252 42.510 -0.076 0.000 2.047 23 c HN 1.016 nan 8.230 nan 0.000 0.465 24 R N 3.030 123.612 120.500 0.137 0.000 2.387 24 R HA 0.619 4.957 4.340 -0.004 0.000 0.314 24 R C -0.497 175.869 176.300 0.110 0.000 0.958 24 R CA 0.193 56.368 56.100 0.125 0.000 0.846 24 R CB 1.657 32.005 30.300 0.080 0.000 1.147 24 R HN 0.793 nan 8.270 nan 0.000 0.447 25 S N 1.240 117.029 115.700 0.149 0.000 2.462 25 S HA 0.189 4.657 4.470 -0.004 0.000 0.294 25 S C 0.834 175.479 174.600 0.074 0.000 1.144 25 S CA -0.323 57.946 58.200 0.116 0.000 1.088 25 S CB 0.937 64.256 63.200 0.198 0.000 1.009 25 S HN 0.720 nan 8.310 nan 0.000 0.484 26 S N 3.745 119.468 115.700 0.039 0.000 2.507 26 S HA 0.093 4.561 4.470 -0.004 0.000 0.235 26 S C 0.441 175.043 174.600 0.003 0.000 0.988 26 S CA 0.327 58.537 58.200 0.015 0.000 0.944 26 S CB -0.263 62.936 63.200 -0.001 0.000 0.762 26 S HN 0.786 nan 8.310 nan 0.000 0.526 27 Q N 0.390 120.199 119.800 0.014 0.000 2.418 27 Q HA 0.453 4.790 4.340 -0.004 0.000 0.282 27 Q C -1.182 174.873 176.000 0.092 0.000 1.044 27 Q CA -0.593 55.214 55.803 0.007 0.000 0.813 27 Q CB 2.024 30.700 28.738 -0.103 0.000 1.428 27 Q HN 0.215 nan 8.270 nan 0.000 0.402 28 S N 0.899 116.662 115.700 0.105 0.000 2.552 28 S HA 0.084 4.552 4.470 -0.004 0.000 0.289 28 S C 0.585 175.336 174.600 0.251 0.000 1.304 28 S CA -0.093 58.203 58.200 0.160 0.000 1.063 28 S CB 0.173 63.443 63.200 0.117 0.000 0.848 28 S HN 0.559 nan 8.310 nan 0.000 0.499 29 L N 4.980 126.361 121.223 0.262 0.000 2.653 29 L HA 0.230 4.568 4.340 -0.004 0.000 0.232 29 L C -0.208 176.748 176.870 0.143 0.000 1.169 29 L CA -0.317 54.644 54.840 0.201 0.000 0.951 29 L CB 0.084 42.172 42.059 0.047 0.000 1.181 29 L HN 0.431 nan 8.230 nan 0.000 0.460 30 V N 0.033 120.041 119.914 0.156 0.000 2.439 30 V HA -0.001 4.117 4.120 -0.004 0.000 0.271 30 V C 0.357 176.519 176.094 0.114 0.000 1.040 30 V CA -0.360 62.008 62.300 0.114 0.000 1.002 30 V CB 0.355 32.233 31.823 0.093 0.000 1.000 30 V HN 0.265 nan 8.190 nan 0.000 0.477 31 H N 3.741 122.839 119.070 0.048 0.000 2.679 31 H HA 0.113 4.667 4.556 -0.004 0.000 0.369 31 H C 1.619 176.988 175.328 0.068 0.000 1.178 31 H CA 0.611 56.701 56.048 0.071 0.000 1.419 31 H CB 1.263 31.164 29.762 0.230 0.000 1.458 31 H HN 0.749 nan 8.280 nan 0.000 0.605 32 S N 1.942 117.445 115.700 -0.328 0.000 2.440 32 S HA -0.261 4.207 4.470 -0.004 0.000 0.238 32 S C 1.449 176.122 174.600 0.121 0.000 1.010 32 S CA 1.240 59.385 58.200 -0.092 0.000 0.972 32 S CB -0.458 62.643 63.200 -0.164 0.000 0.774 32 S HN 0.870 nan 8.310 nan 0.000 0.501 33 N N 1.255 120.201 118.700 0.411 0.000 2.461 33 N HA 0.261 4.999 4.740 -0.004 0.000 0.188 33 N C 1.276 176.892 175.510 0.177 0.000 1.134 33 N CA 0.829 54.056 53.050 0.295 0.000 0.878 33 N CB -0.471 38.204 38.487 0.314 0.000 0.972 33 N HN 0.591 nan 8.380 nan 0.000 0.456 34 G N -1.092 107.804 108.800 0.160 0.000 2.234 34 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.235 34 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.235 34 G C -0.204 174.710 174.900 0.024 0.000 0.997 34 G CA -0.060 45.087 45.100 0.078 0.000 0.623 34 G HN 0.458 nan 8.290 nan 0.000 0.514 35 N N 0.682 119.377 118.700 -0.007 0.000 2.483 35 N HA 0.488 5.226 4.740 -0.004 0.000 0.269 35 N C -0.568 174.742 175.510 -0.333 0.000 1.209 35 N CA 0.604 53.485 53.050 -0.281 0.000 0.969 35 N CB 0.967 39.079 38.487 -0.625 0.000 1.173 35 N HN 0.113 nan 8.380 nan 0.000 0.475 36 T N 2.107 116.400 114.554 -0.436 0.000 2.977 36 T HA 0.242 4.590 4.350 -0.004 0.000 0.346 36 T C -0.510 173.967 174.700 -0.371 0.000 1.140 36 T CA -0.360 61.590 62.100 -0.251 0.000 1.040 36 T CB -0.370 68.474 68.868 -0.041 0.000 1.046 36 T HN 0.250 nan 8.240 nan 0.000 0.494 37 Y N 3.475 123.750 120.300 -0.042 0.000 2.667 37 Y HA 0.453 5.001 4.550 -0.003 0.000 0.340 37 Y C 0.172 175.898 175.900 -0.290 0.000 1.303 37 Y CA -0.959 57.140 58.100 -0.001 0.000 1.769 37 Y CB -0.231 38.273 38.460 0.074 0.000 1.804 37 Y HN 0.475 nan 8.280 nan 0.000 0.451 38 L N 3.725 124.719 121.223 -0.382 0.000 2.329 38 L HA 0.649 4.987 4.340 -0.004 0.000 0.279 38 L C -0.847 175.633 176.870 -0.649 0.000 1.014 38 L CA -0.307 54.033 54.840 -0.833 0.000 0.814 38 L CB 0.950 42.343 42.059 -1.110 0.000 1.257 38 L HN 0.357 nan 8.230 nan 0.000 0.424 39 H N 1.466 120.257 119.070 -0.465 0.000 2.985 39 H HA 0.400 4.954 4.556 -0.004 0.000 0.360 39 H C -1.936 173.073 175.328 -0.531 0.000 1.221 39 H CA -0.906 54.910 56.048 -0.387 0.000 1.121 39 H CB 0.777 30.303 29.762 -0.392 0.000 1.854 39 H HN 0.641 nan 8.280 nan 0.000 0.551 40 W N 0.915 122.100 121.300 -0.193 0.000 2.600 40 W HA 0.487 5.146 4.660 -0.002 0.000 0.325 40 W C -0.961 175.447 176.519 -0.184 0.000 1.034 40 W CA -0.538 56.739 57.345 -0.113 0.000 1.226 40 W CB 1.091 30.558 29.460 0.011 0.000 1.379 40 W HN 0.392 nan 8.180 nan 0.000 0.466 41 Y N 3.205 123.741 120.300 0.394 0.000 2.496 41 Y HA 0.669 5.217 4.550 -0.003 0.000 0.331 41 Y C -0.058 175.996 175.900 0.257 0.000 1.140 41 Y CA -1.449 56.803 58.100 0.253 0.000 1.166 41 Y CB 1.704 40.309 38.460 0.242 0.000 1.249 41 Y HN 0.114 nan 8.280 nan 0.000 0.479 42 L N 3.165 124.544 121.223 0.260 0.000 2.441 42 L HA 0.403 4.740 4.340 -0.004 0.000 0.270 42 L C -1.542 175.368 176.870 0.066 0.000 0.973 42 L CA -0.503 54.310 54.840 -0.045 0.000 0.842 42 L CB 1.847 43.714 42.059 -0.320 0.000 1.239 42 L HN 0.847 nan 8.230 nan 0.000 0.406 43 Q N 4.957 124.815 119.800 0.097 0.000 2.431 43 Q HA 0.354 4.692 4.340 -0.004 0.000 0.249 43 Q C -0.923 175.109 176.000 0.053 0.000 1.025 43 Q CA -0.555 55.316 55.803 0.114 0.000 0.835 43 Q CB 1.249 30.118 28.738 0.218 0.000 1.207 43 Q HN 0.608 nan 8.270 nan 0.000 0.490 44 K N 4.062 124.485 120.400 0.038 0.000 2.258 44 K HA 0.247 4.565 4.320 -0.004 0.000 0.264 44 K C -2.374 174.252 176.600 0.043 0.000 1.007 44 K CA -1.664 54.643 56.287 0.032 0.000 0.941 44 K CB 0.345 32.868 32.500 0.037 0.000 0.966 44 K HN 0.462 nan 8.250 nan 0.000 0.480 45 P HA -0.129 nan 4.420 nan 0.000 0.260 45 P C 0.409 177.731 177.300 0.038 0.000 1.172 45 P CA 1.182 64.312 63.100 0.049 0.000 0.760 45 P CB 0.279 32.007 31.700 0.046 0.000 0.773 46 G N 1.740 110.564 108.800 0.040 0.000 2.168 46 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.263 46 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.263 46 G C 0.099 175.010 174.900 0.018 0.000 0.977 46 G CA 0.020 45.136 45.100 0.027 0.000 0.659 46 G HN 0.578 nan 8.290 nan 0.000 0.533 47 Q N -0.595 119.218 119.800 0.022 0.000 2.572 47 Q HA 0.700 5.038 4.340 -0.004 0.000 0.284 47 Q C 0.189 176.194 176.000 0.007 0.000 1.091 47 Q CA -0.264 55.547 55.803 0.015 0.000 0.840 47 Q CB 1.744 30.496 28.738 0.023 0.000 1.433 47 Q HN 0.534 nan 8.270 nan 0.000 0.471 48 S N -0.417 115.280 115.700 -0.005 0.000 2.690 48 S HA 0.606 5.074 4.470 -0.004 0.000 0.291 48 S C -2.608 171.977 174.600 -0.025 0.000 1.138 48 S CA -1.507 56.670 58.200 -0.038 0.000 1.013 48 S CB 0.972 64.135 63.200 -0.061 0.000 1.053 48 S HN 0.237 nan 8.310 nan 0.000 0.539 49 P HA 0.175 nan 4.420 nan 0.000 0.265 49 P C -0.819 176.495 177.300 0.023 0.000 1.187 49 P CA 0.044 63.106 63.100 -0.064 0.000 0.766 49 P CB 0.284 31.783 31.700 -0.335 0.000 0.820 50 K N 2.602 123.113 120.400 0.186 0.000 2.345 50 K HA 0.366 4.684 4.320 -0.004 0.000 0.255 50 K C -0.679 176.134 176.600 0.355 0.000 0.934 50 K CA -1.140 55.323 56.287 0.294 0.000 0.801 50 K CB 1.704 34.471 32.500 0.445 0.000 1.137 50 K HN 0.295 nan 8.250 nan 0.000 0.424 51 L N 4.053 125.457 121.223 0.301 0.000 2.433 51 L HA 0.106 4.444 4.340 -0.004 0.000 0.275 51 L C 0.710 177.565 176.870 -0.025 0.000 1.128 51 L CA 0.389 55.276 54.840 0.079 0.000 0.875 51 L CB 0.029 41.866 42.059 -0.371 0.000 1.171 51 L HN 0.782 nan 8.230 nan 0.000 0.463 52 L N 5.348 126.422 121.223 -0.249 0.000 2.262 52 L HA 0.416 4.754 4.340 -0.004 0.000 0.197 52 L C 0.181 176.976 176.870 -0.124 0.000 1.073 52 L CA 0.455 54.924 54.840 -0.619 0.000 0.800 52 L CB 0.356 42.026 42.059 -0.648 0.000 0.987 52 L HN 0.550 nan 8.230 nan 0.000 0.470 53 I N -0.687 119.912 120.570 0.048 0.000 2.607 53 I HA 0.241 4.409 4.170 -0.004 0.000 0.290 53 I C -1.555 174.689 176.117 0.212 0.000 1.129 53 I CA -0.916 60.479 61.300 0.159 0.000 1.042 53 I CB 2.110 40.200 38.000 0.150 0.000 1.242 53 I HN 0.003 nan 8.210 nan 0.000 0.421 54 Y N 3.830 124.162 120.300 0.054 0.000 2.570 54 Y HA 0.579 5.127 4.550 -0.003 0.000 0.345 54 Y C -0.060 175.882 175.900 0.071 0.000 1.014 54 Y CA -1.899 56.222 58.100 0.035 0.000 1.063 54 Y CB 1.095 39.480 38.460 -0.126 0.000 1.272 54 Y HN 0.466 nan 8.280 nan 0.000 0.477 55 K N 2.210 122.688 120.400 0.130 0.000 3.150 55 K HA -0.210 4.107 4.320 -0.004 0.000 0.267 55 K C 0.435 176.975 176.600 -0.099 0.000 1.028 55 K CA 0.851 57.102 56.287 -0.059 0.000 0.753 55 K CB -1.953 30.467 32.500 -0.134 0.000 1.288 55 K HN 1.032 nan 8.250 nan 0.000 0.473 56 V N -2.989 116.901 119.914 -0.039 0.000 0.516 56 V HA -0.462 3.656 4.120 -0.004 0.000 0.092 56 V C 1.373 177.526 176.094 0.099 0.000 2.243 56 V CA 2.834 65.177 62.300 0.073 0.000 3.573 56 V CB -1.433 30.468 31.823 0.129 0.000 0.862 56 V HN 0.798 nan 8.190 nan 0.000 0.902 57 S N -2.027 113.665 115.700 -0.012 0.000 2.733 57 S HA 0.356 4.823 4.470 -0.004 0.000 0.247 57 S C 0.260 174.800 174.600 -0.101 0.000 1.043 57 S CA 0.504 58.692 58.200 -0.019 0.000 1.066 57 S CB 1.048 64.248 63.200 0.000 0.000 1.045 57 S HN 0.647 nan 8.310 nan 0.000 0.586 58 S N 2.794 118.323 115.700 -0.285 0.000 2.510 58 S HA 0.314 4.782 4.470 -0.004 0.000 0.279 58 S C 0.106 174.579 174.600 -0.212 0.000 1.284 58 S CA -0.385 57.573 58.200 -0.403 0.000 1.059 58 S CB 0.429 63.016 63.200 -1.021 0.000 0.901 58 S HN 0.361 nan 8.310 nan 0.000 0.491 59 R N 2.084 122.593 120.500 0.015 0.000 2.216 59 R HA 0.163 4.501 4.340 -0.004 0.000 0.332 59 R C -0.556 175.952 176.300 0.346 0.000 1.056 59 R CA -0.404 55.797 56.100 0.167 0.000 0.901 59 R CB 0.232 30.626 30.300 0.156 0.000 1.039 59 R HN 0.529 nan 8.270 nan 0.000 0.456 60 F N 3.448 123.574 119.950 0.294 0.000 2.506 60 F HA -0.032 4.493 4.527 -0.004 0.000 0.353 60 F C 0.142 176.099 175.800 0.261 0.000 1.194 60 F CA -0.106 58.090 58.000 0.326 0.000 1.048 60 F CB -0.002 39.137 39.000 0.231 0.000 1.160 60 F HN 0.383 nan 8.300 nan 0.000 0.598 61 S N 4.800 120.460 115.700 -0.066 0.000 3.159 61 S HA 0.216 4.684 4.470 -0.004 0.000 0.375 61 S C 1.085 175.520 174.600 -0.275 0.000 1.068 61 S CA 0.766 58.892 58.200 -0.123 0.000 1.678 61 S CB -0.573 62.556 63.200 -0.119 0.000 1.160 61 S HN 1.023 nan 8.310 nan 0.000 0.605 62 G N 2.261 111.021 108.800 -0.067 0.000 4.120 62 G HA2 0.183 4.141 3.960 -0.004 0.000 0.209 62 G HA3 0.183 4.141 3.960 -0.004 0.000 0.209 62 G C -0.196 174.636 174.900 -0.112 0.000 1.430 62 G CA -0.515 44.519 45.100 -0.110 0.000 0.975 62 G HN 0.512 nan 8.290 nan 0.000 0.525 63 F N 3.379 123.320 119.950 -0.015 0.000 2.377 63 F HA 0.545 5.070 4.527 -0.004 0.000 0.328 63 F C -1.261 174.601 175.800 0.102 0.000 1.094 63 F CA -1.920 56.077 58.000 -0.004 0.000 1.093 63 F CB 1.265 40.159 39.000 -0.177 0.000 1.214 63 F HN -0.042 nan 8.300 nan 0.000 0.518 64 P HA 0.029 nan 4.420 nan 0.000 0.277 64 P C -0.032 177.466 177.300 0.331 0.000 1.271 64 P CA -0.233 63.048 63.100 0.303 0.000 0.795 64 P CB 0.796 32.654 31.700 0.264 0.000 1.101 65 D N 0.838 121.348 120.400 0.183 0.000 2.350 65 D HA -0.165 4.473 4.640 -0.004 0.000 0.216 65 D C 1.317 177.665 176.300 0.079 0.000 0.968 65 D CA 0.674 54.750 54.000 0.125 0.000 0.894 65 D CB -0.145 40.696 40.800 0.068 0.000 0.909 65 D HN 0.473 nan 8.370 nan 0.000 0.520 66 R N -0.535 119.991 120.500 0.043 0.000 2.328 66 R HA 0.023 4.361 4.340 -0.004 0.000 0.207 66 R C -0.068 176.062 176.300 -0.285 0.000 1.056 66 R CA 0.117 56.136 56.100 -0.135 0.000 1.016 66 R CB -0.635 29.540 30.300 -0.208 0.000 0.872 66 R HN 0.024 nan 8.270 nan 0.000 0.471 67 F N 2.167 122.135 119.950 0.030 0.000 2.385 67 F HA 0.276 4.802 4.527 -0.002 0.000 0.360 67 F C 0.197 175.977 175.800 -0.034 0.000 1.122 67 F CA -0.533 57.464 58.000 -0.004 0.000 1.090 67 F CB 1.698 40.731 39.000 0.056 0.000 1.150 67 F HN 0.032 nan 8.300 nan 0.000 0.472 68 S N 1.967 117.689 115.700 0.037 0.000 2.536 68 S HA 0.933 5.401 4.470 -0.004 0.000 0.287 68 S C -0.544 174.026 174.600 -0.051 0.000 1.101 68 S CA -0.798 57.404 58.200 0.004 0.000 0.950 68 S CB 1.836 65.023 63.200 -0.022 0.000 1.056 68 S HN 0.822 nan 8.310 nan 0.000 0.481 69 G N 0.662 109.456 108.800 -0.011 0.000 2.481 69 G HA2 0.775 4.733 3.960 -0.004 0.000 0.315 69 G HA3 0.775 4.733 3.960 -0.004 0.000 0.315 69 G C -0.677 174.273 174.900 0.084 0.000 1.231 69 G CA -0.484 44.628 45.100 0.019 0.000 0.968 69 G HN 1.656 nan 8.290 nan 0.000 0.482 70 S N -0.772 115.020 115.700 0.153 0.000 2.661 70 S HA 0.950 5.418 4.470 -0.004 0.000 0.268 70 S C -0.036 174.684 174.600 0.200 0.000 1.162 70 S CA 0.190 58.474 58.200 0.140 0.000 0.817 70 S CB 1.488 64.719 63.200 0.053 0.000 1.141 70 S HN 2.635 nan 8.310 nan 0.000 0.477 71 G N -0.067 108.780 108.800 0.077 0.000 2.331 71 G HA2 0.495 4.453 3.960 -0.004 0.000 0.402 71 G HA3 0.495 4.453 3.960 -0.004 0.000 0.402 71 G C -0.612 174.166 174.900 -0.203 0.000 1.275 71 G CA 0.383 45.402 45.100 -0.135 0.000 1.003 71 G HN 2.511 nan 8.290 nan 0.000 0.500 72 S N -2.033 113.302 115.700 -0.608 0.000 2.611 72 S HA 0.822 5.290 4.470 -0.004 0.000 0.270 72 S C 1.175 175.504 174.600 -0.452 0.000 1.131 72 S CA 0.715 58.731 58.200 -0.307 0.000 0.826 72 S CB 1.132 64.265 63.200 -0.112 0.000 1.095 72 S HN 3.047 nan 8.310 nan 0.000 0.461 73 G N 1.805 110.580 108.800 -0.042 0.000 3.099 73 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.331 73 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.331 73 G C 0.985 175.967 174.900 0.136 0.000 1.216 73 G CA 1.967 47.089 45.100 0.036 0.000 0.977 73 G HN 2.360 nan 8.290 nan 0.000 0.600 74 T N -2.507 112.020 114.554 -0.046 0.000 3.040 74 T HA 0.405 4.753 4.350 -0.004 0.000 0.266 74 T C 0.147 174.826 174.700 -0.034 0.000 1.005 74 T CA 1.153 63.313 62.100 0.101 0.000 0.906 74 T CB 0.719 69.621 68.868 0.058 0.000 1.082 74 T HN 0.656 nan 8.240 nan 0.000 0.531 75 D N 0.299 120.401 120.400 -0.497 0.000 2.391 75 D HA 0.513 5.150 4.640 -0.004 0.000 0.245 75 D C -1.525 174.242 176.300 -0.888 0.000 1.069 75 D CA -0.514 53.238 54.000 -0.414 0.000 0.831 75 D CB 1.332 41.990 40.800 -0.236 0.000 1.204 75 D HN 0.163 nan 8.370 nan 0.000 0.503 76 F N 0.688 120.694 119.950 0.094 0.000 2.588 76 F HA 0.451 4.976 4.527 -0.004 0.000 0.310 76 F C 0.403 176.381 175.800 0.296 0.000 1.082 76 F CA -0.632 57.472 58.000 0.174 0.000 0.929 76 F CB 2.540 41.638 39.000 0.162 0.000 1.254 76 F HN -0.014 nan 8.300 nan 0.000 0.455 77 T N 2.720 117.522 114.554 0.413 0.000 2.909 77 T HA 0.659 5.006 4.350 -0.004 0.000 0.299 77 T C -1.864 172.843 174.700 0.012 0.000 1.073 77 T CA -0.527 61.707 62.100 0.223 0.000 0.999 77 T CB 2.036 70.943 68.868 0.065 0.000 1.098 77 T HN 0.505 nan 8.240 nan 0.000 0.477 78 L N 2.738 123.739 121.223 -0.370 0.000 2.385 78 L HA 0.716 5.054 4.340 -0.004 0.000 0.273 78 L C -1.184 175.429 176.870 -0.429 0.000 0.990 78 L CA -0.318 54.116 54.840 -0.677 0.000 0.821 78 L CB 1.264 42.359 42.059 -1.606 0.000 1.279 78 L HN 0.500 nan 8.230 nan 0.000 0.412 79 K N 6.088 126.308 120.400 -0.300 0.000 2.324 79 K HA 0.643 4.961 4.320 -0.004 0.000 0.253 79 K C -1.331 175.109 176.600 -0.266 0.000 0.932 79 K CA -0.526 55.615 56.287 -0.243 0.000 0.799 79 K CB 2.370 34.772 32.500 -0.163 0.000 1.154 79 K HN 0.539 nan 8.250 nan 0.000 0.425 80 I N 2.318 122.705 120.570 -0.305 0.000 2.437 80 I HA 0.169 4.337 4.170 -0.004 0.000 0.279 80 I C -0.350 175.578 176.117 -0.315 0.000 1.028 80 I CA -0.530 60.513 61.300 -0.428 0.000 1.142 80 I CB 1.671 39.398 38.000 -0.455 0.000 1.266 80 I HN 0.512 nan 8.210 nan 0.000 0.461 81 S N 4.799 120.327 115.700 -0.286 0.000 2.632 81 S HA 0.390 4.858 4.470 -0.004 0.000 0.267 81 S C 0.387 174.877 174.600 -0.184 0.000 1.276 81 S CA -0.767 57.320 58.200 -0.188 0.000 0.998 81 S CB 0.595 63.711 63.200 -0.141 0.000 0.953 81 S HN 0.621 nan 8.310 nan 0.000 0.547 82 R N -0.079 120.349 120.500 -0.120 0.000 2.965 82 R HA -0.141 4.197 4.340 -0.004 0.000 0.245 82 R C -0.625 175.614 176.300 -0.101 0.000 0.861 82 R CA -0.170 55.875 56.100 -0.091 0.000 0.614 82 R CB -2.056 28.200 30.300 -0.072 0.000 1.229 82 R HN 0.356 nan 8.270 nan 0.000 0.503 83 V N 1.334 121.190 119.914 -0.097 0.000 2.901 83 V HA -0.064 4.054 4.120 -0.004 0.000 0.307 83 V C 1.144 177.223 176.094 -0.026 0.000 1.084 83 V CA 0.798 63.054 62.300 -0.073 0.000 1.184 83 V CB 0.904 32.698 31.823 -0.050 0.000 0.941 83 V HN 0.418 nan 8.190 nan 0.000 0.493 84 E N 1.390 121.599 120.200 0.015 0.000 2.336 84 E HA 0.601 4.949 4.350 -0.004 0.000 0.267 84 E C 0.782 177.414 176.600 0.054 0.000 0.906 84 E CA -0.327 56.093 56.400 0.033 0.000 0.781 84 E CB 1.935 31.667 29.700 0.053 0.000 1.261 84 E HN 0.614 nan 8.360 nan 0.000 0.436 85 A N 1.632 124.470 122.820 0.030 0.000 1.908 85 A HA -0.269 4.049 4.320 -0.004 0.000 0.218 85 A C 1.841 179.458 177.584 0.054 0.000 1.181 85 A CA 2.348 54.399 52.037 0.023 0.000 0.627 85 A CB -0.790 18.206 19.000 -0.007 0.000 0.818 85 A HN 0.751 nan 8.150 nan 0.000 0.445 86 E N 0.462 120.703 120.200 0.069 0.000 2.396 86 E HA -0.187 4.161 4.350 -0.004 0.000 0.200 86 E C 0.711 177.406 176.600 0.158 0.000 1.023 86 E CA 1.524 57.978 56.400 0.089 0.000 0.857 86 E CB -0.432 29.317 29.700 0.082 0.000 0.775 86 E HN 0.552 nan 8.360 nan 0.000 0.525 87 D N 0.970 121.494 120.400 0.207 0.000 2.317 87 D HA 0.015 4.652 4.640 -0.004 0.000 0.211 87 D C 1.064 177.551 176.300 0.312 0.000 0.966 87 D CA 0.383 54.586 54.000 0.339 0.000 0.876 87 D CB -0.280 40.727 40.800 0.345 0.000 0.927 87 D HN 0.459 nan 8.370 nan 0.000 0.519 88 L N -0.822 120.516 121.223 0.192 0.000 2.483 88 L HA 0.443 4.781 4.340 -0.004 0.000 0.276 88 L C 0.552 177.494 176.870 0.120 0.000 1.213 88 L CA 0.172 55.113 54.840 0.168 0.000 0.843 88 L CB 0.553 42.668 42.059 0.093 0.000 1.107 88 L HN 0.168 nan 8.230 nan 0.000 0.487 89 G N 2.260 111.131 108.800 0.118 0.000 2.339 89 G HA2 0.216 4.174 3.960 -0.004 0.000 0.275 89 G HA3 0.216 4.174 3.960 -0.004 0.000 0.275 89 G C -1.552 173.358 174.900 0.017 0.000 1.323 89 G CA -0.341 44.778 45.100 0.032 0.000 0.927 89 G HN 0.660 nan 8.290 nan 0.000 0.486 90 V N 0.766 120.648 119.914 -0.053 0.000 2.398 90 V HA 0.581 4.699 4.120 -0.004 0.000 0.286 90 V C -0.930 175.047 176.094 -0.194 0.000 1.026 90 V CA -0.555 61.687 62.300 -0.097 0.000 0.868 90 V CB 0.990 32.732 31.823 -0.135 0.000 0.982 90 V HN 0.556 nan 8.190 nan 0.000 0.443 91 Y N 4.511 124.768 120.300 -0.072 0.000 2.328 91 Y HA 0.643 5.191 4.550 -0.003 0.000 0.337 91 Y C -0.233 175.692 175.900 0.042 0.000 1.008 91 Y CA -0.477 57.691 58.100 0.113 0.000 1.129 91 Y CB 1.258 39.828 38.460 0.182 0.000 1.185 91 Y HN 0.498 nan 8.280 nan 0.000 0.476 92 F N 2.160 122.398 119.950 0.480 0.000 2.508 92 F HA 0.604 5.129 4.527 -0.003 0.000 0.325 92 F C -0.060 175.902 175.800 0.269 0.000 1.090 92 F CA -1.130 57.099 58.000 0.382 0.000 0.945 92 F CB 1.246 40.478 39.000 0.387 0.000 1.156 92 F HN 0.506 nan 8.300 nan 0.000 0.463 93 c N 0.149 118.817 118.600 0.114 0.000 2.397 93 c HA 0.920 5.488 4.570 -0.004 0.000 0.343 93 c C -0.070 173.866 174.090 -0.257 0.000 1.188 93 c CA -0.806 55.206 56.329 -0.528 0.000 1.992 93 c CB 0.987 42.778 42.510 -1.200 0.000 2.358 93 c HN 0.828 nan 8.230 nan 0.000 0.518 94 S N 0.487 115.885 115.700 -0.504 0.000 2.607 94 S HA 0.793 5.261 4.470 -0.004 0.000 0.273 94 S C -1.624 172.511 174.600 -0.776 0.000 1.148 94 S CA -0.388 57.481 58.200 -0.551 0.000 0.833 94 S CB 1.854 64.801 63.200 -0.422 0.000 1.130 94 S HN 1.079 nan 8.310 nan 0.000 0.470 95 Q N 0.572 120.021 119.800 -0.584 0.000 2.347 95 Q HA 0.757 5.095 4.340 -0.004 0.000 0.271 95 Q C -0.883 175.031 176.000 -0.144 0.000 1.064 95 Q CA -0.563 54.981 55.803 -0.432 0.000 0.800 95 Q CB 1.684 30.291 28.738 -0.219 0.000 1.304 95 Q HN 0.303 nan 8.270 nan 0.000 0.438 96 S N 1.007 116.703 115.700 -0.006 0.000 2.666 96 S HA 0.076 4.544 4.470 -0.004 0.000 0.239 96 S C 0.737 175.428 174.600 0.153 0.000 1.031 96 S CA 0.155 58.430 58.200 0.126 0.000 1.015 96 S CB 0.471 63.649 63.200 -0.037 0.000 0.981 96 S HN 0.770 nan 8.310 nan 0.000 0.547 97 T N 1.954 116.560 114.554 0.088 0.000 2.867 97 T HA 0.013 4.361 4.350 -0.004 0.000 0.268 97 T C 0.333 174.879 174.700 -0.256 0.000 1.057 97 T CA 1.135 63.224 62.100 -0.018 0.000 1.136 97 T CB -0.075 68.694 68.868 -0.164 0.000 0.874 97 T HN 0.441 nan 8.240 nan 0.000 0.466 98 H N -0.332 118.832 119.070 0.156 0.000 2.622 98 H HA 0.575 5.129 4.556 -0.004 0.000 0.363 98 H C -0.899 174.403 175.328 -0.043 0.000 1.151 98 H CA -0.690 55.391 56.048 0.056 0.000 1.184 98 H CB 1.697 31.471 29.762 0.020 0.000 1.643 98 H HN -0.075 nan 8.280 nan 0.000 0.531 99 V N 4.514 124.398 119.914 -0.050 0.000 2.459 99 V HA 0.202 4.320 4.120 -0.004 0.000 0.295 99 V C -1.579 174.418 176.094 -0.161 0.000 1.029 99 V CA -1.396 60.705 62.300 -0.331 0.000 0.874 99 V CB 1.506 33.085 31.823 -0.407 0.000 0.985 99 V HN 0.690 nan 8.190 nan 0.000 0.438 100 P HA 0.215 nan 4.420 nan 0.000 0.269 100 P C -0.715 176.497 177.300 -0.147 0.000 1.209 100 P CA -0.168 62.797 63.100 -0.224 0.000 0.776 100 P CB 0.451 32.103 31.700 -0.081 0.000 0.876 101 F N 0.947 120.915 119.950 0.030 0.000 2.456 101 F HA 0.238 4.763 4.527 -0.003 0.000 0.358 101 F C 1.558 177.343 175.800 -0.024 0.000 1.095 101 F CA -0.071 57.916 58.000 -0.023 0.000 1.216 101 F CB 0.747 39.735 39.000 -0.021 0.000 1.125 101 F HN 0.287 nan 8.300 nan 0.000 0.549 102 T N 0.186 114.768 114.554 0.046 0.000 2.907 102 T HA 0.727 5.075 4.350 -0.004 0.000 0.292 102 T C -0.913 173.660 174.700 -0.212 0.000 1.043 102 T CA -0.827 61.297 62.100 0.040 0.000 1.003 102 T CB 1.640 70.550 68.868 0.071 0.000 1.084 102 T HN 0.226 nan 8.240 nan 0.000 0.483 103 F N -0.103 119.883 119.950 0.061 0.000 2.575 103 F HA 0.775 5.299 4.527 -0.004 0.000 0.330 103 F C 0.998 176.860 175.800 0.103 0.000 1.056 103 F CA -0.834 57.209 58.000 0.072 0.000 0.964 103 F CB 1.668 40.694 39.000 0.044 0.000 1.258 103 F HN 1.013 nan 8.300 nan 0.000 0.484 104 G N -0.480 108.528 108.800 0.346 0.000 2.502 104 G HA2 0.392 4.349 3.960 -0.004 0.000 0.305 104 G HA3 0.392 4.349 3.960 -0.004 0.000 0.305 104 G C 0.646 175.775 174.900 0.381 0.000 1.190 104 G CA -0.072 45.185 45.100 0.261 0.000 0.933 104 G HN 0.760 nan 8.290 nan 0.000 0.503 105 S N -0.711 115.136 115.700 0.245 0.000 2.419 105 S HA 0.306 4.774 4.470 -0.004 0.000 0.233 105 S C 1.372 176.046 174.600 0.123 0.000 1.016 105 S CA 1.061 59.396 58.200 0.225 0.000 0.974 105 S CB -0.700 62.575 63.200 0.125 0.000 0.786 105 S HN 2.520 nan 8.310 nan 0.000 0.492 106 G N -1.111 107.686 108.800 -0.005 0.000 2.612 106 G HA2 0.125 4.083 3.960 -0.004 0.000 0.686 106 G HA3 0.125 4.083 3.960 -0.004 0.000 0.686 106 G C -0.707 174.112 174.900 -0.135 0.000 1.274 106 G CA -0.504 44.360 45.100 -0.394 0.000 0.849 106 G HN 0.594 nan 8.290 nan 0.000 0.595 107 T N 0.910 115.419 114.554 -0.075 0.000 2.879 107 T HA 0.531 4.879 4.350 -0.004 0.000 0.290 107 T C 0.108 174.858 174.700 0.084 0.000 0.993 107 T CA -0.571 61.557 62.100 0.046 0.000 0.975 107 T CB 1.659 70.598 68.868 0.118 0.000 0.981 107 T HN 0.734 nan 8.240 nan 0.000 0.439 108 K N 3.050 123.490 120.400 0.067 0.000 2.249 108 K HA 0.518 4.836 4.320 -0.004 0.000 0.280 108 K C -0.959 175.732 176.600 0.152 0.000 1.033 108 K CA -0.702 55.649 56.287 0.106 0.000 0.946 108 K CB 0.565 33.111 32.500 0.077 0.000 1.005 108 K HN 0.357 nan 8.250 nan 0.000 0.469 109 L N 4.007 125.360 121.223 0.217 0.000 2.319 109 L HA 0.357 4.695 4.340 -0.004 0.000 0.281 109 L C -0.774 176.205 176.870 0.183 0.000 1.005 109 L CA 0.010 54.975 54.840 0.208 0.000 0.828 109 L CB 1.383 43.640 42.059 0.330 0.000 1.227 109 L HN 0.762 nan 8.230 nan 0.000 0.415 110 E N 4.668 124.964 120.200 0.160 0.000 2.221 110 E HA 0.477 4.825 4.350 -0.004 0.000 0.268 110 E C -1.201 175.485 176.600 0.144 0.000 0.933 110 E CA -0.823 55.687 56.400 0.183 0.000 0.809 110 E CB 1.682 31.535 29.700 0.255 0.000 1.190 110 E HN 0.665 nan 8.360 nan 0.000 0.406 111 I N 2.744 123.386 120.570 0.119 0.000 2.392 111 I HA 0.253 4.421 4.170 -0.004 0.000 0.295 111 I C 0.183 176.335 176.117 0.058 0.000 0.985 111 I CA -0.611 60.722 61.300 0.055 0.000 1.221 111 I CB 1.383 39.376 38.000 -0.011 0.000 1.366 111 I HN 0.247 nan 8.210 nan 0.000 0.467 112 K N 6.645 127.066 120.400 0.036 0.000 2.227 112 K HA 0.485 4.803 4.320 -0.004 0.000 0.280 112 K C -0.379 176.141 176.600 -0.134 0.000 1.041 112 K CA -0.514 55.798 56.287 0.041 0.000 0.905 112 K CB 1.297 33.845 32.500 0.079 0.000 1.068 112 K HN 0.621 nan 8.250 nan 0.000 0.470 113 R N 0.468 120.746 120.500 -0.371 0.000 3.003 113 R HA 0.670 5.008 4.340 -0.004 0.000 0.251 113 R C -1.221 174.932 176.300 -0.245 0.000 1.265 113 R CA -1.045 54.825 56.100 -0.384 0.000 1.026 113 R CB 0.702 30.667 30.300 -0.559 0.000 1.307 113 R HN 0.432 nan 8.270 nan 0.000 0.475 114 A N 1.165 123.900 122.820 -0.142 0.000 2.401 114 A HA 0.259 4.577 4.320 -0.004 0.000 0.259 114 A C -0.685 176.962 177.584 0.106 0.000 1.103 114 A CA -0.477 51.563 52.037 0.005 0.000 0.789 114 A CB -0.015 18.989 19.000 0.007 0.000 1.035 114 A HN 0.654 nan 8.150 nan 0.000 0.491 115 D N 0.729 121.269 120.400 0.233 0.000 2.478 115 D HA 0.380 5.018 4.640 -0.004 0.000 0.234 115 D C 0.200 176.668 176.300 0.279 0.000 1.154 115 D CA 1.560 55.773 54.000 0.353 0.000 0.874 115 D CB 0.751 41.700 40.800 0.250 0.000 1.198 115 D HN 0.751 nan 8.370 nan 0.000 0.455 116 A N 1.204 124.241 122.820 0.363 0.000 2.427 116 A HA 0.655 4.973 4.320 -0.004 0.000 0.298 116 A C 0.240 177.994 177.584 0.284 0.000 1.036 116 A CA -0.527 51.667 52.037 0.262 0.000 0.701 116 A CB 1.603 20.727 19.000 0.207 0.000 1.250 116 A HN 0.460 nan 8.150 nan 0.000 0.412 117 G N 1.846 110.769 108.800 0.205 0.000 2.483 117 G HA2 0.530 4.488 3.960 -0.004 0.000 0.248 117 G HA3 0.530 4.488 3.960 -0.004 0.000 0.248 117 G C -2.719 172.251 174.900 0.116 0.000 1.248 117 G CA -1.014 44.185 45.100 0.166 0.000 0.838 117 G HN 0.477 nan 8.290 nan 0.000 0.566 118 P HA 0.290 nan 4.420 nan 0.000 0.277 118 P C -0.076 177.275 177.300 0.085 0.000 1.240 118 P CA -0.197 62.955 63.100 0.087 0.000 0.798 118 P CB 1.172 32.815 31.700 -0.095 0.000 0.979 119 T N 1.238 115.866 114.554 0.123 0.000 3.375 119 T HA 0.245 4.593 4.350 -0.004 0.000 0.363 119 T C 0.057 174.830 174.700 0.121 0.000 1.837 119 T CA -0.369 61.792 62.100 0.102 0.000 1.445 119 T CB -0.379 68.549 68.868 0.101 0.000 1.089 119 T HN 0.252 nan 8.240 nan 0.000 0.722 120 V N 2.521 122.484 119.914 0.082 0.000 2.637 120 V HA 0.621 4.738 4.120 -0.004 0.000 0.296 120 V C -0.311 175.827 176.094 0.075 0.000 1.046 120 V CA 0.215 62.564 62.300 0.081 0.000 1.066 120 V CB 1.010 32.831 31.823 -0.004 0.000 0.968 120 V HN 0.625 nan 8.190 nan 0.000 0.483 121 S N 4.680 120.454 115.700 0.124 0.000 2.614 121 S HA 0.490 4.958 4.470 -0.004 0.000 0.288 121 S C -0.558 174.010 174.600 -0.054 0.000 1.137 121 S CA -0.454 57.763 58.200 0.028 0.000 0.992 121 S CB 1.683 64.986 63.200 0.171 0.000 1.026 121 S HN 1.061 nan 8.310 nan 0.000 0.486 122 S N 1.609 117.184 115.700 -0.207 0.000 2.565 122 S HA 0.812 5.280 4.470 -0.004 0.000 0.290 122 S C -1.456 172.888 174.600 -0.428 0.000 1.150 122 S CA -0.465 57.676 58.200 -0.097 0.000 1.058 122 S CB 0.174 63.446 63.200 0.120 0.000 1.032 122 S HN 0.477 nan 8.310 nan 0.000 0.510 123 F N 3.786 123.715 119.950 -0.035 0.000 2.553 123 F HA 0.424 4.949 4.527 -0.004 0.000 0.335 123 F C -2.191 173.450 175.800 -0.264 0.000 1.148 123 F CA -1.714 56.186 58.000 -0.166 0.000 0.963 123 F CB 1.831 40.754 39.000 -0.129 0.000 1.217 123 F HN 0.396 nan 8.300 nan 0.000 0.441 124 P HA 0.128 nan 4.420 nan 0.000 0.271 124 P C -2.492 174.668 177.300 -0.235 0.000 1.238 124 P CA -0.821 61.937 63.100 -0.570 0.000 0.794 124 P CB 0.071 31.293 31.700 -0.798 0.000 0.959 125 P HA 0.019 nan 4.420 nan 0.000 0.270 125 P C -0.315 176.880 177.300 -0.176 0.000 1.227 125 P CA 0.208 63.124 63.100 -0.307 0.000 0.788 125 P CB 0.188 31.540 31.700 -0.580 0.000 0.926 126 S N -0.546 115.074 115.700 -0.133 0.000 2.617 126 S HA 0.245 4.713 4.470 -0.004 0.000 0.283 126 S C 1.181 175.744 174.600 -0.062 0.000 1.189 126 S CA -0.433 57.719 58.200 -0.079 0.000 1.036 126 S CB 0.986 64.146 63.200 -0.067 0.000 1.014 126 S HN 0.287 nan 8.310 nan 0.000 0.522 127 S N 1.848 117.527 115.700 -0.034 0.000 2.372 127 S HA -0.182 4.285 4.470 -0.004 0.000 0.227 127 S C 2.074 176.662 174.600 -0.021 0.000 1.044 127 S CA 1.764 59.954 58.200 -0.016 0.000 1.050 127 S CB -0.562 62.634 63.200 -0.006 0.000 0.901 127 S HN 0.909 nan 8.310 nan 0.000 0.447 128 E N 1.672 121.856 120.200 -0.027 0.000 2.085 128 E HA -0.270 4.077 4.350 -0.004 0.000 0.194 128 E C 2.150 178.729 176.600 -0.034 0.000 0.994 128 E CA 1.219 57.603 56.400 -0.026 0.000 0.801 128 E CB -0.650 29.034 29.700 -0.027 0.000 0.743 128 E HN 0.714 nan 8.360 nan 0.000 0.453 129 Q N 1.074 120.843 119.800 -0.052 0.000 2.030 129 Q HA -0.128 4.210 4.340 -0.004 0.000 0.204 129 Q C 2.556 178.523 176.000 -0.055 0.000 0.986 129 Q CA 1.299 57.064 55.803 -0.064 0.000 0.843 129 Q CB -0.159 28.520 28.738 -0.099 0.000 0.904 129 Q HN 0.299 nan 8.270 nan 0.000 0.420 130 L N 0.774 121.965 121.223 -0.054 0.000 2.129 130 L HA -0.207 4.131 4.340 -0.004 0.000 0.212 130 L C 2.709 179.579 176.870 0.000 0.000 1.087 130 L CA 1.719 56.547 54.840 -0.020 0.000 0.757 130 L CB -0.959 41.109 42.059 0.015 0.000 0.896 130 L HN 0.544 nan 8.230 nan 0.000 0.434 131 T N -5.106 109.445 114.554 -0.005 0.000 2.962 131 T HA -0.151 4.197 4.350 -0.004 0.000 0.270 131 T C 1.885 176.583 174.700 -0.004 0.000 1.088 131 T CA 1.254 63.354 62.100 -0.000 0.000 1.127 131 T CB -0.112 68.754 68.868 -0.003 0.000 0.883 131 T HN 0.191 nan 8.240 nan 0.000 0.493 132 S N 0.012 115.705 115.700 -0.012 0.000 2.562 132 S HA 0.364 4.832 4.470 -0.004 0.000 0.221 132 S C 1.722 176.317 174.600 -0.009 0.000 0.975 132 S CA 0.725 58.917 58.200 -0.013 0.000 0.918 132 S CB -0.968 62.219 63.200 -0.022 0.000 0.772 132 S HN 1.146 nan 8.310 nan 0.000 0.531 133 G N -0.216 108.582 108.800 -0.004 0.000 2.157 133 G HA2 -0.130 3.827 3.960 -0.004 0.000 0.248 133 G HA3 -0.130 3.827 3.960 -0.004 0.000 0.248 133 G C 0.244 175.142 174.900 -0.002 0.000 0.979 133 G CA -0.066 45.037 45.100 0.005 0.000 0.650 133 G HN 0.963 nan 8.290 nan 0.000 0.529 134 G N -0.927 107.858 108.800 -0.025 0.000 2.473 134 G HA2 0.898 4.856 3.960 -0.004 0.000 0.321 134 G HA3 0.898 4.856 3.960 -0.004 0.000 0.321 134 G C -0.438 174.407 174.900 -0.092 0.000 1.200 134 G CA -0.062 45.010 45.100 -0.047 0.000 0.963 134 G HN 1.652 nan 8.290 nan 0.000 0.483 135 A N 0.709 123.449 122.820 -0.133 0.000 2.446 135 A HA 0.739 5.057 4.320 -0.004 0.000 0.282 135 A C -0.393 177.014 177.584 -0.294 0.000 1.102 135 A CA -0.478 51.387 52.037 -0.287 0.000 0.737 135 A CB 1.342 20.115 19.000 -0.378 0.000 1.212 135 A HN 0.762 nan 8.150 nan 0.000 0.434 136 S N 0.695 116.216 115.700 -0.297 0.000 2.473 136 S HA 0.621 5.089 4.470 -0.004 0.000 0.307 136 S C -0.675 173.768 174.600 -0.262 0.000 1.094 136 S CA -0.598 57.448 58.200 -0.255 0.000 1.070 136 S CB 1.732 64.823 63.200 -0.183 0.000 1.019 136 S HN 1.320 nan 8.310 nan 0.000 0.480 137 V N 4.918 124.675 119.914 -0.263 0.000 2.384 137 V HA 0.645 4.763 4.120 -0.004 0.000 0.287 137 V C -0.711 175.364 176.094 -0.032 0.000 1.020 137 V CA -0.333 61.903 62.300 -0.107 0.000 0.850 137 V CB 1.221 33.042 31.823 -0.003 0.000 0.987 137 V HN 0.681 nan 8.190 nan 0.000 0.436 138 V N 6.050 126.014 119.914 0.082 0.000 2.612 138 V HA 0.595 4.713 4.120 -0.004 0.000 0.301 138 V C -0.034 176.137 176.094 0.128 0.000 1.046 138 V CA -0.452 61.864 62.300 0.027 0.000 0.946 138 V CB 1.625 33.306 31.823 -0.237 0.000 1.003 138 V HN 1.035 nan 8.190 nan 0.000 0.459 139 c N 4.768 123.363 118.600 -0.008 0.000 2.608 139 c HA 0.746 5.314 4.570 -0.004 0.000 0.325 139 c C -1.260 172.723 174.090 -0.179 0.000 1.147 139 c CA -0.657 55.637 56.329 -0.059 0.000 1.359 139 c CB 0.545 43.006 42.510 -0.082 0.000 1.912 139 c HN 0.668 nan 8.230 nan 0.000 0.466 140 F N 5.943 125.998 119.950 0.174 0.000 2.469 140 F HA 0.646 5.171 4.527 -0.004 0.000 0.332 140 F C 0.053 175.912 175.800 0.099 0.000 1.103 140 F CA -1.185 56.898 58.000 0.139 0.000 0.979 140 F CB 1.553 40.660 39.000 0.179 0.000 1.137 140 F HN 0.214 nan 8.300 nan 0.000 0.463 141 L N 4.407 125.827 121.223 0.328 0.000 2.506 141 L HA 0.342 4.680 4.340 -0.004 0.000 0.247 141 L C -0.554 176.582 176.870 0.443 0.000 1.141 141 L CA -0.440 54.543 54.840 0.239 0.000 0.973 141 L CB -0.213 41.880 42.059 0.058 0.000 1.319 141 L HN 0.496 nan 8.230 nan 0.000 0.455 142 N N 1.628 120.525 118.700 0.328 0.000 2.515 142 N HA 0.166 4.904 4.740 -0.004 0.000 0.279 142 N C 0.288 175.937 175.510 0.231 0.000 1.164 142 N CA -0.368 52.828 53.050 0.243 0.000 0.982 142 N CB 0.445 39.000 38.487 0.114 0.000 1.170 142 N HN 0.283 nan 8.380 nan 0.000 0.474 143 N N -0.304 118.443 118.700 0.078 0.000 2.678 143 N HA -0.228 4.510 4.740 -0.004 0.000 0.268 143 N C -1.164 174.399 175.510 0.089 0.000 1.010 143 N CA 0.661 53.717 53.050 0.009 0.000 0.784 143 N CB -1.549 36.953 38.487 0.024 0.000 0.905 143 N HN 0.465 nan 8.380 nan 0.000 0.552 144 F N -2.057 117.959 119.950 0.110 0.000 2.575 144 F HA 0.853 5.377 4.527 -0.004 0.000 0.330 144 F C -0.283 175.682 175.800 0.274 0.000 1.056 144 F CA -1.594 56.448 58.000 0.070 0.000 0.964 144 F CB 1.318 40.205 39.000 -0.190 0.000 1.258 144 F HN 0.032 nan 8.300 nan 0.000 0.484 145 Y N 1.234 121.776 120.300 0.403 0.000 2.480 145 Y HA 0.514 5.062 4.550 -0.004 0.000 0.329 145 Y C -2.945 173.277 175.900 0.536 0.000 1.127 145 Y CA -2.304 56.053 58.100 0.428 0.000 1.037 145 Y CB 2.412 41.020 38.460 0.247 0.000 1.320 145 Y HN 0.416 nan 8.280 nan 0.000 0.446 146 P HA 0.130 nan 4.420 nan 0.000 0.288 146 P C 0.064 177.339 177.300 -0.041 0.000 1.291 146 P CA -0.015 62.697 63.100 -0.646 0.000 0.766 146 P CB 0.741 32.190 31.700 -0.418 0.000 1.242 147 K N -0.166 120.051 120.400 -0.306 0.000 2.288 147 K HA -0.041 4.277 4.320 -0.004 0.000 0.201 147 K C -0.155 176.466 176.600 0.036 0.000 1.048 147 K CA 0.682 56.758 56.287 -0.352 0.000 0.956 147 K CB -0.247 31.676 32.500 -0.963 0.000 0.746 147 K HN 0.395 nan 8.250 nan 0.000 0.461 148 D N 1.491 121.888 120.400 -0.007 0.000 2.450 148 D HA 0.056 4.694 4.640 -0.004 0.000 0.247 148 D C -0.198 176.173 176.300 0.119 0.000 1.162 148 D CA 0.802 54.807 54.000 0.009 0.000 0.879 148 D CB 0.908 41.679 40.800 -0.049 0.000 1.163 148 D HN 0.234 nan 8.370 nan 0.000 0.472 149 I N 1.668 122.276 120.570 0.063 0.000 2.842 149 I HA 0.175 4.343 4.170 -0.004 0.000 0.296 149 I C -1.910 174.233 176.117 0.044 0.000 1.538 149 I CA -0.696 60.613 61.300 0.014 0.000 0.994 149 I CB 2.505 40.335 38.000 -0.284 0.000 1.372 149 I HN 0.138 nan 8.210 nan 0.000 0.478 150 N N 4.386 123.090 118.700 0.007 0.000 2.296 150 N HA 0.710 5.448 4.740 -0.004 0.000 0.294 150 N C -1.920 173.577 175.510 -0.021 0.000 1.033 150 N CA -0.354 52.712 53.050 0.027 0.000 0.839 150 N CB 2.301 40.796 38.487 0.013 0.000 1.395 150 N HN 0.307 nan 8.380 nan 0.000 0.479 151 V N 2.487 122.398 119.914 -0.004 0.000 2.555 151 V HA 0.560 4.678 4.120 -0.004 0.000 0.302 151 V C -0.260 175.785 176.094 -0.082 0.000 1.038 151 V CA -0.794 61.449 62.300 -0.095 0.000 0.887 151 V CB 1.497 33.257 31.823 -0.106 0.000 0.991 151 V HN 0.672 nan 8.190 nan 0.000 0.434 152 K N 3.219 123.511 120.400 -0.180 0.000 2.507 152 K HA 0.467 4.785 4.320 -0.004 0.000 0.251 152 K C -1.916 174.571 176.600 -0.188 0.000 0.943 152 K CA -0.532 55.698 56.287 -0.095 0.000 0.794 152 K CB 1.631 34.100 32.500 -0.050 0.000 1.188 152 K HN 0.623 nan 8.250 nan 0.000 0.428 153 W N 3.024 124.318 121.300 -0.011 0.000 2.448 153 W HA 0.469 5.127 4.660 -0.003 0.000 0.339 153 W C -0.307 176.188 176.519 -0.040 0.000 1.124 153 W CA -0.456 56.880 57.345 -0.015 0.000 1.262 153 W CB 1.494 30.954 29.460 -0.000 0.000 1.251 153 W HN 0.269 nan 8.180 nan 0.000 0.597 154 K N 3.167 123.692 120.400 0.208 0.000 2.553 154 K HA 0.431 4.749 4.320 -0.004 0.000 0.250 154 K C -1.226 175.346 176.600 -0.046 0.000 0.953 154 K CA -0.739 55.574 56.287 0.044 0.000 0.800 154 K CB 2.000 34.492 32.500 -0.014 0.000 1.243 154 K HN 0.333 nan 8.250 nan 0.000 0.435 155 I N 3.264 123.730 120.570 -0.173 0.000 2.307 155 I HA 0.093 4.261 4.170 -0.004 0.000 0.289 155 I C -0.257 175.632 176.117 -0.380 0.000 1.021 155 I CA -0.224 60.816 61.300 -0.434 0.000 1.224 155 I CB 0.859 38.488 38.000 -0.619 0.000 1.376 155 I HN 0.698 nan 8.210 nan 0.000 0.470 156 D N 5.560 125.750 120.400 -0.349 0.000 2.772 156 D HA -0.195 4.443 4.640 -0.004 0.000 0.233 156 D C 1.092 177.312 176.300 -0.133 0.000 1.143 156 D CA 1.458 55.335 54.000 -0.205 0.000 0.700 156 D CB -0.880 39.836 40.800 -0.139 0.000 1.076 156 D HN 1.147 nan 8.370 nan 0.000 0.430 157 G N -0.935 107.792 108.800 -0.123 0.000 2.175 157 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.244 157 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.244 157 G C 0.229 175.089 174.900 -0.065 0.000 0.982 157 G CA 0.610 45.663 45.100 -0.079 0.000 0.641 157 G HN 0.850 nan 8.290 nan 0.000 0.527 158 S N 0.033 115.684 115.700 -0.083 0.000 2.454 158 S HA 0.548 5.016 4.470 -0.004 0.000 0.306 158 S C 0.116 174.691 174.600 -0.041 0.000 1.100 158 S CA -0.028 58.135 58.200 -0.061 0.000 1.087 158 S CB 1.402 64.557 63.200 -0.076 0.000 1.019 158 S HN 0.486 nan 8.310 nan 0.000 0.480 159 E N 3.248 123.441 120.200 -0.011 0.000 2.414 159 E HA 0.091 4.439 4.350 -0.004 0.000 0.263 159 E C -0.342 176.275 176.600 0.028 0.000 1.000 159 E CA 0.036 56.451 56.400 0.025 0.000 0.914 159 E CB 0.499 30.215 29.700 0.027 0.000 0.948 159 E HN 0.413 nan 8.360 nan 0.000 0.444 160 R N 3.137 123.681 120.500 0.074 0.000 2.561 160 R HA 0.171 4.509 4.340 -0.004 0.000 0.297 160 R C -0.201 176.147 176.300 0.080 0.000 0.969 160 R CA -0.239 55.890 56.100 0.048 0.000 0.879 160 R CB 1.571 31.881 30.300 0.017 0.000 1.178 160 R HN 0.761 nan 8.270 nan 0.000 0.445 161 Q N 0.747 120.573 119.800 0.042 0.000 2.342 161 Q HA 0.159 4.497 4.340 -0.004 0.000 0.261 161 Q C -0.452 175.556 176.000 0.013 0.000 0.841 161 Q CA -0.066 55.767 55.803 0.051 0.000 0.969 161 Q CB 0.696 29.467 28.738 0.055 0.000 1.136 161 Q HN 0.466 nan 8.270 nan 0.000 0.528 162 N N 0.861 119.558 118.700 -0.005 0.000 2.497 162 N HA 0.288 5.026 4.740 -0.004 0.000 0.268 162 N C 0.493 175.973 175.510 -0.050 0.000 1.171 162 N CA 1.128 54.168 53.050 -0.016 0.000 0.948 162 N CB 0.884 39.365 38.487 -0.009 0.000 1.069 162 N HN 0.332 nan 8.380 nan 0.000 0.460 163 G N 0.228 108.997 108.800 -0.052 0.000 2.137 163 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.237 163 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.237 163 G C -0.460 174.355 174.900 -0.141 0.000 1.002 163 G CA -0.101 44.947 45.100 -0.087 0.000 0.702 163 G HN 0.474 nan 8.290 nan 0.000 0.515 164 V N 1.295 121.146 119.914 -0.104 0.000 2.313 164 V HA 0.607 4.725 4.120 -0.004 0.000 0.278 164 V C 0.070 176.146 176.094 -0.030 0.000 1.017 164 V CA -0.803 61.432 62.300 -0.109 0.000 0.823 164 V CB 1.272 33.081 31.823 -0.023 0.000 1.010 164 V HN 0.245 nan 8.190 nan 0.000 0.443 165 L N 5.261 126.456 121.223 -0.046 0.000 2.322 165 L HA 0.553 4.891 4.340 -0.004 0.000 0.279 165 L C 0.108 176.949 176.870 -0.048 0.000 1.036 165 L CA 0.023 54.845 54.840 -0.029 0.000 0.807 165 L CB 1.461 43.498 42.059 -0.037 0.000 1.226 165 L HN 0.600 nan 8.230 nan 0.000 0.433 166 N N 0.422 119.060 118.700 -0.103 0.000 2.265 166 N HA 0.754 5.492 4.740 -0.004 0.000 0.300 166 N C -1.374 173.873 175.510 -0.438 0.000 1.148 166 N CA -0.599 52.255 53.050 -0.326 0.000 0.772 166 N CB 2.165 40.373 38.487 -0.465 0.000 1.434 166 N HN 0.497 nan 8.380 nan 0.000 0.481 167 S N 0.575 115.897 115.700 -0.631 0.000 2.533 167 S HA 0.544 5.012 4.470 -0.004 0.000 0.271 167 S C -1.990 172.360 174.600 -0.415 0.000 1.143 167 S CA -0.643 57.352 58.200 -0.343 0.000 0.891 167 S CB 0.840 63.994 63.200 -0.077 0.000 1.105 167 S HN 0.492 nan 8.310 nan 0.000 0.468 168 W N 2.508 123.887 121.300 0.132 0.000 2.864 168 W HA 0.441 5.099 4.660 -0.003 0.000 0.343 168 W C 0.288 176.885 176.519 0.131 0.000 1.109 168 W CA -0.734 56.702 57.345 0.152 0.000 1.192 168 W CB 1.732 31.273 29.460 0.135 0.000 1.426 168 W HN 0.807 nan 8.180 nan 0.000 0.529 169 T N -1.635 113.131 114.554 0.354 0.000 2.910 169 T HA 0.352 4.700 4.350 -0.004 0.000 0.279 169 T C -0.175 174.690 174.700 0.274 0.000 0.989 169 T CA -0.657 61.585 62.100 0.237 0.000 0.968 169 T CB 1.740 70.693 68.868 0.143 0.000 1.135 169 T HN 0.132 nan 8.240 nan 0.000 0.562 170 D N 0.357 120.872 120.400 0.192 0.000 2.387 170 D HA 0.172 4.810 4.640 -0.004 0.000 0.251 170 D C 0.209 176.575 176.300 0.110 0.000 1.141 170 D CA -0.409 53.714 54.000 0.205 0.000 0.987 170 D CB 0.700 41.577 40.800 0.128 0.000 1.116 170 D HN 0.657 nan 8.370 nan 0.000 0.491 171 Q N 0.826 120.632 119.800 0.010 0.000 2.315 171 Q HA -0.051 4.287 4.340 -0.004 0.000 0.289 171 Q C -0.301 175.550 176.000 -0.249 0.000 1.044 171 Q CA 0.187 55.672 55.803 -0.530 0.000 0.920 171 Q CB 0.645 29.078 28.738 -0.507 0.000 1.214 171 Q HN 0.328 nan 8.270 nan 0.000 0.392 172 D N 1.284 121.516 120.400 -0.279 0.000 2.302 172 D HA 0.012 4.649 4.640 -0.004 0.000 0.248 172 D C 0.284 176.507 176.300 -0.129 0.000 1.094 172 D CA 0.163 54.073 54.000 -0.150 0.000 0.897 172 D CB 1.162 41.879 40.800 -0.139 0.000 1.200 172 D HN 0.674 nan 8.370 nan 0.000 0.429 173 S N 2.420 118.076 115.700 -0.073 0.000 2.575 173 S HA 0.063 4.531 4.470 -0.004 0.000 0.215 173 S C 1.188 175.760 174.600 -0.047 0.000 0.966 173 S CA -0.007 58.163 58.200 -0.049 0.000 0.911 173 S CB 0.241 63.432 63.200 -0.015 0.000 0.780 173 S HN 0.439 nan 8.310 nan 0.000 0.514 174 K N 1.228 121.595 120.400 -0.055 0.000 2.323 174 K HA 0.068 4.386 4.320 -0.004 0.000 0.197 174 K C 0.488 177.054 176.600 -0.057 0.000 1.043 174 K CA 1.125 57.384 56.287 -0.047 0.000 0.997 174 K CB 0.190 32.666 32.500 -0.040 0.000 0.807 174 K HN 0.577 nan 8.250 nan 0.000 0.497 175 D N -2.152 118.200 120.400 -0.080 0.000 2.523 175 D HA 0.040 4.678 4.640 -0.004 0.000 0.269 175 D C -0.207 176.012 176.300 -0.135 0.000 1.374 175 D CA -0.121 53.825 54.000 -0.090 0.000 0.820 175 D CB 0.258 41.015 40.800 -0.071 0.000 1.211 175 D HN -0.164 nan 8.370 nan 0.000 0.502 176 S N -0.802 114.803 115.700 -0.158 0.000 3.445 176 S HA -0.189 4.279 4.470 -0.004 0.000 0.319 176 S C 0.463 174.898 174.600 -0.274 0.000 1.209 176 S CA 1.271 59.339 58.200 -0.221 0.000 0.934 176 S CB -2.141 60.917 63.200 -0.237 0.000 0.999 176 S HN 0.698 nan 8.310 nan 0.000 0.582 177 T N -0.492 113.916 114.554 -0.244 0.000 2.862 177 T HA 0.674 5.021 4.350 -0.004 0.000 0.276 177 T C -0.661 173.772 174.700 -0.444 0.000 0.974 177 T CA -0.098 61.879 62.100 -0.205 0.000 0.966 177 T CB 0.402 69.199 68.868 -0.117 0.000 1.072 177 T HN 0.214 nan 8.240 nan 0.000 0.538 178 Y N -0.168 119.944 120.300 -0.314 0.000 2.545 178 Y HA 0.588 5.135 4.550 -0.004 0.000 0.348 178 Y C 0.109 175.486 175.900 -0.871 0.000 1.002 178 Y CA -0.730 57.048 58.100 -0.538 0.000 1.039 178 Y CB 2.528 40.594 38.460 -0.658 0.000 1.271 178 Y HN 0.543 nan 8.280 nan 0.000 0.467 179 S N 3.055 118.625 115.700 -0.217 0.000 2.546 179 S HA 0.713 5.181 4.470 -0.004 0.000 0.274 179 S C -1.363 173.443 174.600 0.342 0.000 1.121 179 S CA -0.848 57.382 58.200 0.049 0.000 0.887 179 S CB 1.911 65.143 63.200 0.053 0.000 1.094 179 S HN 0.653 nan 8.310 nan 0.000 0.474 180 M N 2.307 122.204 119.600 0.495 0.000 2.501 180 M HA 0.662 5.140 4.480 -0.004 0.000 0.293 180 M C -1.424 174.997 176.300 0.203 0.000 1.192 180 M CA -0.338 55.116 55.300 0.256 0.000 0.886 180 M CB 2.101 34.829 32.600 0.213 0.000 1.710 180 M HN 0.672 nan 8.290 nan 0.000 0.457 181 S N 2.018 117.762 115.700 0.073 0.000 2.542 181 S HA 0.775 5.243 4.470 -0.004 0.000 0.293 181 S C -1.513 173.075 174.600 -0.020 0.000 1.089 181 S CA -0.429 57.870 58.200 0.164 0.000 0.961 181 S CB 2.075 65.462 63.200 0.312 0.000 1.062 181 S HN 0.777 nan 8.310 nan 0.000 0.483 182 S N 1.985 117.705 115.700 0.034 0.000 2.547 182 S HA 0.739 5.207 4.470 -0.004 0.000 0.281 182 S C -1.398 173.339 174.600 0.228 0.000 1.118 182 S CA -0.405 57.876 58.200 0.134 0.000 0.947 182 S CB 1.586 64.942 63.200 0.261 0.000 1.053 182 S HN 0.800 nan 8.310 nan 0.000 0.482 183 T N 4.565 119.172 114.554 0.089 0.000 2.841 183 T HA 0.421 4.769 4.350 -0.004 0.000 0.285 183 T C -0.917 173.594 174.700 -0.315 0.000 0.991 183 T CA -0.446 61.607 62.100 -0.080 0.000 0.966 183 T CB 1.109 69.920 68.868 -0.094 0.000 0.962 183 T HN 0.614 nan 8.240 nan 0.000 0.438 184 L N 3.906 124.719 121.223 -0.684 0.000 2.283 184 L HA 0.474 4.812 4.340 -0.004 0.000 0.281 184 L C -0.476 176.128 176.870 -0.442 0.000 1.033 184 L CA -0.250 54.107 54.840 -0.806 0.000 0.848 184 L CB 0.415 41.578 42.059 -1.493 0.000 1.226 184 L HN 0.611 nan 8.230 nan 0.000 0.429 185 T N 5.812 120.200 114.554 -0.277 0.000 2.837 185 T HA 0.699 5.047 4.350 -0.004 0.000 0.285 185 T C -0.577 174.050 174.700 -0.122 0.000 0.984 185 T CA -0.318 61.672 62.100 -0.184 0.000 1.049 185 T CB 1.336 70.124 68.868 -0.134 0.000 0.947 185 T HN 0.478 nan 8.240 nan 0.000 0.472 186 L N -0.323 120.849 121.223 -0.086 0.000 2.710 186 L HA 0.696 5.034 4.340 -0.004 0.000 0.260 186 L C 0.237 177.111 176.870 0.006 0.000 0.993 186 L CA -1.285 53.547 54.840 -0.014 0.000 0.877 186 L CB 0.406 42.493 42.059 0.047 0.000 1.461 186 L HN 0.618 nan 8.230 nan 0.000 0.413 187 T N -2.421 112.155 114.554 0.036 0.000 2.903 187 T HA 0.166 4.514 4.350 -0.004 0.000 0.314 187 T C 0.945 175.699 174.700 0.090 0.000 1.078 187 T CA 0.444 62.570 62.100 0.042 0.000 1.114 187 T CB 0.695 69.588 68.868 0.041 0.000 0.987 187 T HN 0.980 nan 8.240 nan 0.000 0.548 188 K N 0.844 121.290 120.400 0.076 0.000 2.032 188 K HA -0.229 4.089 4.320 -0.004 0.000 0.209 188 K C 1.871 178.561 176.600 0.150 0.000 1.048 188 K CA 1.891 58.258 56.287 0.133 0.000 0.927 188 K CB -0.372 32.180 32.500 0.086 0.000 0.712 188 K HN 0.761 nan 8.250 nan 0.000 0.441 189 D N 0.709 121.162 120.400 0.088 0.000 2.154 189 D HA -0.243 4.395 4.640 -0.004 0.000 0.190 189 D C 1.796 178.136 176.300 0.066 0.000 1.003 189 D CA 1.607 55.643 54.000 0.060 0.000 0.849 189 D CB 0.020 40.843 40.800 0.039 0.000 0.942 189 D HN 0.440 nan 8.370 nan 0.000 0.446 190 E N -1.306 118.958 120.200 0.106 0.000 2.152 190 E HA -0.187 4.161 4.350 -0.004 0.000 0.192 190 E C 2.156 178.903 176.600 0.246 0.000 0.983 190 E CA 0.308 56.791 56.400 0.139 0.000 0.818 190 E CB -0.185 29.618 29.700 0.171 0.000 0.758 190 E HN 0.294 nan 8.360 nan 0.000 0.467 191 Y N 2.008 122.400 120.300 0.152 0.000 2.097 191 Y HA -0.169 4.379 4.550 -0.004 0.000 0.282 191 Y C 1.424 177.457 175.900 0.221 0.000 1.152 191 Y CA 2.067 60.293 58.100 0.211 0.000 1.136 191 Y CB -0.145 38.346 38.460 0.052 0.000 0.975 191 Y HN 0.041 nan 8.280 nan 0.000 0.498 192 E N -0.316 119.848 120.200 -0.060 0.000 2.526 192 E HA -0.123 4.225 4.350 -0.004 0.000 0.198 192 E C 1.730 178.248 176.600 -0.138 0.000 1.091 192 E CA 0.168 56.472 56.400 -0.160 0.000 0.880 192 E CB -0.015 29.664 29.700 -0.036 0.000 0.873 192 E HN 0.255 nan 8.360 nan 0.000 0.527 193 R N 0.138 120.544 120.500 -0.156 0.000 2.254 193 R HA 0.060 4.398 4.340 -0.004 0.000 0.195 193 R C 0.263 176.243 176.300 -0.534 0.000 0.957 193 R CA 0.589 56.492 56.100 -0.329 0.000 1.024 193 R CB 0.383 30.436 30.300 -0.411 0.000 0.952 193 R HN 0.099 nan 8.270 nan 0.000 0.484 194 H N -2.056 116.973 119.070 -0.068 0.000 2.670 194 H HA 0.461 5.015 4.556 -0.003 0.000 0.361 194 H C -0.038 175.207 175.328 -0.138 0.000 1.169 194 H CA -0.031 55.921 56.048 -0.160 0.000 1.198 194 H CB 2.225 31.783 29.762 -0.340 0.000 1.700 194 H HN 0.096 nan 8.280 nan 0.000 0.542 195 A N 1.781 124.572 122.820 -0.049 0.000 1.920 195 A HA 0.026 4.344 4.320 -0.004 0.000 0.209 195 A C 1.071 178.616 177.584 -0.065 0.000 1.229 195 A CA 0.606 52.625 52.037 -0.030 0.000 0.671 195 A CB 0.123 19.103 19.000 -0.032 0.000 0.886 195 A HN 0.467 nan 8.150 nan 0.000 0.461 196 S N -0.863 114.702 115.700 -0.226 0.000 2.489 196 S HA 0.655 5.123 4.470 -0.004 0.000 0.291 196 S C -1.460 172.795 174.600 -0.575 0.000 1.151 196 S CA -0.393 57.642 58.200 -0.275 0.000 1.082 196 S CB 0.361 63.448 63.200 -0.188 0.000 1.019 196 S HN 0.247 nan 8.310 nan 0.000 0.492 197 Y N 1.824 121.908 120.300 -0.361 0.000 2.386 197 Y HA 0.493 5.041 4.550 -0.004 0.000 0.334 197 Y C 0.252 176.030 175.900 -0.203 0.000 1.002 197 Y CA -0.609 57.320 58.100 -0.285 0.000 1.068 197 Y CB 2.587 40.770 38.460 -0.461 0.000 1.203 197 Y HN 0.619 nan 8.280 nan 0.000 0.443 198 T N 1.850 116.476 114.554 0.119 0.000 2.909 198 T HA 0.361 4.708 4.350 -0.004 0.000 0.299 198 T C -1.527 173.105 174.700 -0.114 0.000 1.073 198 T CA -0.620 61.492 62.100 0.021 0.000 0.999 198 T CB 1.583 70.422 68.868 -0.048 0.000 1.098 198 T HN 0.712 nan 8.240 nan 0.000 0.477 199 c N 3.161 121.552 118.600 -0.349 0.000 2.298 199 c HA 0.691 5.259 4.570 -0.004 0.000 0.323 199 c C -0.208 173.635 174.090 -0.412 0.000 1.284 199 c CA -0.414 55.456 56.329 -0.766 0.000 1.577 199 c CB -0.563 41.462 42.510 -0.808 0.000 2.249 199 c HN 1.004 nan 8.230 nan 0.000 0.497 200 E N 4.500 124.472 120.200 -0.381 0.000 2.185 200 E HA 0.651 4.999 4.350 -0.004 0.000 0.261 200 E C -0.962 175.522 176.600 -0.194 0.000 0.879 200 E CA -0.285 55.985 56.400 -0.217 0.000 0.756 200 E CB 1.616 31.229 29.700 -0.146 0.000 1.152 200 E HN 0.882 nan 8.360 nan 0.000 0.416 201 A N 3.356 126.085 122.820 -0.151 0.000 2.303 201 A HA 0.729 5.047 4.320 -0.004 0.000 0.320 201 A C -0.656 176.885 177.584 -0.071 0.000 1.192 201 A CA -0.400 51.561 52.037 -0.126 0.000 0.821 201 A CB 1.412 20.320 19.000 -0.154 0.000 1.188 201 A HN 0.615 nan 8.150 nan 0.000 0.492 202 A N 2.478 125.269 122.820 -0.049 0.000 2.249 202 A HA 0.662 4.979 4.320 -0.004 0.000 0.314 202 A C -0.514 177.086 177.584 0.026 0.000 1.290 202 A CA -0.254 51.774 52.037 -0.016 0.000 0.893 202 A CB 0.091 19.078 19.000 -0.022 0.000 1.165 202 A HN 1.103 nan 8.150 nan 0.000 0.530 203 H N 1.053 120.075 119.070 -0.079 0.000 2.928 203 H HA 0.416 4.970 4.556 -0.004 0.000 0.371 203 H C 0.949 176.258 175.328 -0.032 0.000 1.186 203 H CA -0.537 55.465 56.048 -0.078 0.000 1.134 203 H CB 1.651 31.351 29.762 -0.102 0.000 1.824 203 H HN 0.568 nan 8.280 nan 0.000 0.554 204 K N 0.406 120.328 120.400 -0.796 0.000 2.044 204 K HA -0.165 4.153 4.320 -0.004 0.000 0.210 204 K C 1.259 177.708 176.600 -0.252 0.000 1.049 204 K CA 2.231 58.234 56.287 -0.473 0.000 0.927 204 K CB -0.415 31.797 32.500 -0.480 0.000 0.713 204 K HN 0.798 nan 8.250 nan 0.000 0.443 205 T N -1.590 112.848 114.554 -0.193 0.000 3.052 205 T HA -0.071 4.277 4.350 -0.004 0.000 0.270 205 T C 0.871 175.612 174.700 0.068 0.000 1.147 205 T CA 0.759 62.902 62.100 0.073 0.000 1.089 205 T CB -0.105 68.927 68.868 0.273 0.000 0.875 205 T HN 0.116 nan 8.240 nan 0.000 0.541 206 S N -1.263 114.461 115.700 0.041 0.000 2.541 206 S HA 0.487 4.955 4.470 -0.004 0.000 0.280 206 S C 0.860 175.464 174.600 0.006 0.000 1.112 206 S CA -0.552 57.668 58.200 0.033 0.000 0.925 206 S CB 1.861 65.091 63.200 0.050 0.000 1.067 206 S HN 0.202 nan 8.310 nan 0.000 0.479 207 T N 2.171 116.727 114.554 0.004 0.000 2.668 207 T HA 0.053 4.401 4.350 -0.004 0.000 0.258 207 T C 1.020 175.717 174.700 -0.005 0.000 1.051 207 T CA 1.086 63.184 62.100 -0.004 0.000 1.155 207 T CB -0.323 68.543 68.868 -0.002 0.000 0.864 207 T HN 0.566 nan 8.240 nan 0.000 0.413 208 S N 2.513 118.212 115.700 -0.002 0.000 2.584 208 S HA 0.308 4.776 4.470 -0.004 0.000 0.273 208 S C -2.474 172.122 174.600 -0.006 0.000 1.311 208 S CA -1.772 56.424 58.200 -0.006 0.000 1.034 208 S CB 0.483 63.680 63.200 -0.005 0.000 0.939 208 S HN 0.097 nan 8.310 nan 0.000 0.513 209 P HA 0.162 nan 4.420 nan 0.000 0.269 209 P C -0.663 176.623 177.300 -0.024 0.000 1.209 209 P CA -0.124 62.963 63.100 -0.021 0.000 0.776 209 P CB 0.256 31.936 31.700 -0.034 0.000 0.876 210 I N 1.834 122.388 120.570 -0.027 0.000 2.329 210 I HA 0.191 4.359 4.170 -0.004 0.000 0.295 210 I C 0.871 176.954 176.117 -0.056 0.000 1.109 210 I CA -0.178 61.104 61.300 -0.030 0.000 1.297 210 I CB 0.146 38.131 38.000 -0.025 0.000 1.433 210 I HN 0.330 nan 8.210 nan 0.000 0.509 211 A N 7.906 130.697 122.820 -0.049 0.000 2.292 211 A HA 0.703 5.021 4.320 -0.004 0.000 0.319 211 A C -0.308 177.246 177.584 -0.051 0.000 1.206 211 A CA -0.653 51.345 52.037 -0.064 0.000 0.835 211 A CB 0.885 19.852 19.000 -0.055 0.000 1.164 211 A HN 0.516 nan 8.150 nan 0.000 0.505 212 K N 1.147 121.508 120.400 -0.066 0.000 2.427 212 K HA 0.710 5.028 4.320 -0.004 0.000 0.252 212 K C -0.725 175.872 176.600 -0.005 0.000 0.931 212 K CA -0.191 56.077 56.287 -0.031 0.000 0.793 212 K CB 2.025 34.501 32.500 -0.040 0.000 1.211 212 K HN 1.049 nan 8.250 nan 0.000 0.426 213 S N 1.244 116.978 115.700 0.056 0.000 2.672 213 S HA 0.822 5.290 4.470 -0.004 0.000 0.271 213 S C -1.198 173.530 174.600 0.212 0.000 1.171 213 S CA -0.887 57.369 58.200 0.093 0.000 0.817 213 S CB 1.345 64.537 63.200 -0.013 0.000 1.150 213 S HN 0.506 nan 8.310 nan 0.000 0.478 214 F N -1.076 118.937 119.950 0.105 0.000 2.741 214 F HA 0.753 5.278 4.527 -0.004 0.000 0.313 214 F C -1.791 174.105 175.800 0.159 0.000 1.153 214 F CA -0.997 57.063 58.000 0.099 0.000 0.931 214 F CB 0.995 40.043 39.000 0.081 0.000 1.335 214 F HN 0.563 nan 8.300 nan 0.000 0.460 215 N N 1.737 120.587 118.700 0.250 0.000 2.354 215 N HA 0.308 5.046 4.740 -0.004 0.000 0.287 215 N C 0.408 176.104 175.510 0.310 0.000 1.016 215 N CA -0.704 52.438 53.050 0.153 0.000 0.871 215 N CB 2.608 41.147 38.487 0.086 0.000 1.299 215 N HN 0.869 nan 8.380 nan 0.000 0.482 216 R N 2.029 122.706 120.500 0.296 0.000 2.096 216 R HA -0.079 4.259 4.340 -0.004 0.000 0.240 216 R C 0.941 177.330 176.300 0.148 0.000 1.139 216 R CA 1.363 57.618 56.100 0.258 0.000 0.952 216 R CB -0.154 30.180 30.300 0.057 0.000 0.854 216 R HN 0.729 nan 8.270 nan 0.000 0.436 217 A N 0.000 122.876 122.820 0.094 0.000 2.254 217 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 217 A CA 0.000 52.072 52.037 0.059 0.000 0.836 217 A CB 0.000 19.023 19.000 0.038 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486