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 1afv_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASESVD NYGISFMNWF QQKPGQPPKL DATA SEQUENCE LIYAASNLGS GVPARFSGSG SGTDFSLNIH PMEEEDTAMY FcQQSKEVPL DATA SEQUENCE TFGAGTKVEL KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNRNE 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 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 1.321 121.892 120.570 0.002 0.000 2.649 2 I HA 0.387 4.557 4.170 0.000 0.000 0.275 2 I C -1.188 174.932 176.117 0.005 0.000 1.180 2 I CA -0.793 60.508 61.300 0.003 0.000 1.049 2 I CB 0.866 38.863 38.000 -0.005 0.000 1.234 2 I HN 0.435 nan 8.210 nan 0.000 0.506 3 V N 6.565 126.488 119.914 0.016 0.000 2.843 3 V HA -0.014 4.106 4.120 0.000 0.000 0.305 3 V C 0.345 176.453 176.094 0.024 0.000 1.120 3 V CA 0.471 62.785 62.300 0.023 0.000 1.254 3 V CB 0.528 32.368 31.823 0.029 0.000 0.901 3 V HN 0.534 nan 8.190 nan 0.000 0.503 4 L N 4.070 125.310 121.223 0.028 0.000 2.372 4 L HA 0.427 4.767 4.340 0.000 0.000 0.274 4 L C -0.108 176.792 176.870 0.050 0.000 0.988 4 L CA -0.245 54.610 54.840 0.024 0.000 0.833 4 L CB 1.981 44.029 42.059 -0.018 0.000 1.236 4 L HN 0.622 nan 8.230 nan 0.000 0.410 5 T N 2.446 117.036 114.554 0.061 0.000 2.743 5 T HA 0.303 4.653 4.350 0.000 0.000 0.292 5 T C -0.204 174.552 174.700 0.094 0.000 0.972 5 T CA -0.372 61.773 62.100 0.074 0.000 0.967 5 T CB 1.062 69.970 68.868 0.066 0.000 0.926 5 T HN 0.456 nan 8.240 nan 0.000 0.459 6 Q N 2.091 121.955 119.800 0.106 0.000 2.274 6 Q HA 0.288 4.628 4.340 0.000 0.000 0.256 6 Q C 1.298 177.372 176.000 0.123 0.000 0.927 6 Q CA -0.585 55.302 55.803 0.140 0.000 0.939 6 Q CB 1.263 30.098 28.738 0.162 0.000 1.201 6 Q HN 0.907 nan 8.270 nan 0.000 0.426 7 S N 3.996 119.775 115.700 0.132 0.000 2.531 7 S HA -0.091 4.379 4.470 0.000 0.000 0.235 7 S C -1.312 173.334 174.600 0.077 0.000 1.061 7 S CA 0.743 59.001 58.200 0.097 0.000 1.250 7 S CB -1.632 61.625 63.200 0.095 0.000 1.183 7 S HN 0.597 nan 8.310 nan 0.000 0.413 8 P HA 0.617 nan 4.420 nan 0.000 0.290 8 P C 0.336 177.670 177.300 0.057 0.000 1.283 8 P CA -0.192 62.941 63.100 0.055 0.000 0.869 8 P CB 1.855 33.581 31.700 0.043 0.000 1.100 9 A N 2.576 125.422 122.820 0.044 0.000 1.902 9 A HA 0.025 4.345 4.320 0.000 0.000 0.217 9 A C 1.058 178.665 177.584 0.038 0.000 1.181 9 A CA 1.686 53.746 52.037 0.038 0.000 0.623 9 A CB -0.854 18.161 19.000 0.024 0.000 0.818 9 A HN 0.751 nan 8.150 nan 0.000 0.443 10 S N -2.681 113.041 115.700 0.037 0.000 2.618 10 S HA 0.725 5.195 4.470 0.000 0.000 0.277 10 S C -1.142 173.487 174.600 0.048 0.000 1.138 10 S CA -0.649 57.579 58.200 0.046 0.000 0.844 10 S CB 1.685 64.906 63.200 0.035 0.000 1.127 10 S HN 0.914 nan 8.310 nan 0.000 0.474 11 L N 0.636 121.896 121.223 0.061 0.000 2.676 11 L HA 0.720 5.060 4.340 0.000 0.000 0.262 11 L C -1.084 175.829 176.870 0.073 0.000 0.932 11 L CA -0.220 54.651 54.840 0.052 0.000 0.932 11 L CB 1.558 43.635 42.059 0.030 0.000 1.355 11 L HN 1.138 nan 8.230 nan 0.000 0.421 12 A N 5.074 127.943 122.820 0.082 0.000 2.316 12 A HA 0.671 4.991 4.320 0.000 0.000 0.311 12 A C -0.743 176.886 177.584 0.074 0.000 1.339 12 A CA -0.406 51.700 52.037 0.115 0.000 0.960 12 A CB 0.327 19.426 19.000 0.166 0.000 1.152 12 A HN 0.488 nan 8.150 nan 0.000 0.547 13 V N 3.391 123.336 119.914 0.051 0.000 2.350 13 V HA 0.210 4.330 4.120 0.000 0.000 0.276 13 V C 0.719 176.813 176.094 0.000 0.000 1.028 13 V CA -0.427 61.881 62.300 0.013 0.000 0.860 13 V CB 0.953 32.765 31.823 -0.018 0.000 0.990 13 V HN 0.879 nan 8.190 nan 0.000 0.453 14 S N 4.546 120.244 115.700 -0.004 0.000 2.566 14 S HA 0.252 4.722 4.470 0.000 0.000 0.280 14 S C 0.109 174.680 174.600 -0.047 0.000 1.343 14 S CA -0.390 57.796 58.200 -0.024 0.000 1.036 14 S CB 0.526 63.716 63.200 -0.017 0.000 0.866 14 S HN 0.584 nan 8.310 nan 0.000 0.526 15 L N 2.569 123.754 121.223 -0.062 0.000 2.503 15 L HA 0.323 4.663 4.340 0.000 0.000 0.287 15 L C 1.547 178.364 176.870 -0.088 0.000 1.252 15 L CA 1.945 56.738 54.840 -0.078 0.000 0.835 15 L CB -0.543 41.470 42.059 -0.076 0.000 1.099 15 L HN 0.940 nan 8.230 nan 0.000 0.516 16 G N 1.145 109.872 108.800 -0.122 0.000 2.322 16 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 16 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 16 G C 0.555 175.348 174.900 -0.177 0.000 0.992 16 G CA 0.794 45.799 45.100 -0.158 0.000 0.624 16 G HN 0.716 nan 8.290 nan 0.000 0.543 17 Q N -0.551 119.185 119.800 -0.107 0.000 2.177 17 Q HA 0.536 4.876 4.340 0.000 0.000 0.183 17 Q C 0.547 176.536 176.000 -0.019 0.000 1.040 17 Q CA -0.695 55.086 55.803 -0.037 0.000 1.089 17 Q CB 0.794 29.523 28.738 -0.015 0.000 1.130 17 Q HN 0.409 nan 8.270 nan 0.000 0.575 18 R N -0.063 120.472 120.500 0.058 0.000 2.295 18 R HA 0.541 4.881 4.340 0.000 0.000 0.324 18 R C -1.454 174.823 176.300 -0.037 0.000 0.968 18 R CA -0.224 55.903 56.100 0.045 0.000 0.837 18 R CB 0.992 31.340 30.300 0.080 0.000 1.133 18 R HN 0.607 nan 8.270 nan 0.000 0.450 19 A N 3.385 126.152 122.820 -0.088 0.000 2.301 19 A HA 0.443 4.763 4.320 0.000 0.000 0.298 19 A C -0.688 176.809 177.584 -0.145 0.000 1.185 19 A CA -0.306 51.663 52.037 -0.115 0.000 0.830 19 A CB 1.222 20.129 19.000 -0.156 0.000 1.112 19 A HN 0.736 nan 8.150 nan 0.000 0.508 20 T N 3.800 118.284 114.554 -0.118 0.000 2.906 20 T HA 0.525 4.875 4.350 0.000 0.000 0.302 20 T C -0.204 174.434 174.700 -0.103 0.000 1.002 20 T CA -0.096 61.927 62.100 -0.129 0.000 0.988 20 T CB 0.227 69.042 68.868 -0.088 0.000 0.972 20 T HN 0.631 nan 8.240 nan 0.000 0.447 21 I N 0.749 121.227 120.570 -0.153 0.000 2.693 21 I HA 0.923 5.093 4.170 0.000 0.000 0.303 21 I C -0.059 176.084 176.117 0.044 0.000 1.025 21 I CA -0.975 60.298 61.300 -0.046 0.000 1.086 21 I CB 2.260 40.228 38.000 -0.052 0.000 1.268 21 I HN 0.585 nan 8.210 nan 0.000 0.440 22 S N 3.723 119.554 115.700 0.219 0.000 2.570 22 S HA 0.678 5.148 4.470 0.000 0.000 0.286 22 S C -1.027 173.835 174.600 0.438 0.000 1.099 22 S CA -0.702 57.706 58.200 0.347 0.000 0.913 22 S CB 1.760 65.076 63.200 0.192 0.000 1.085 22 S HN 0.930 nan 8.310 nan 0.000 0.480 23 c N 2.246 121.124 118.600 0.463 0.000 2.396 23 c HA 0.782 5.352 4.570 0.000 0.000 0.321 23 c C -0.436 173.798 174.090 0.240 0.000 1.233 23 c CA -0.408 56.061 56.329 0.232 0.000 1.440 23 c CB 0.578 43.040 42.510 -0.080 0.000 2.110 23 c HN 1.074 nan 8.230 nan 0.000 0.473 24 R N 4.338 124.934 120.500 0.160 0.000 2.409 24 R HA 0.675 5.015 4.340 0.000 0.000 0.313 24 R C -0.278 176.090 176.300 0.113 0.000 0.953 24 R CA -0.142 56.050 56.100 0.152 0.000 0.849 24 R CB 1.337 31.701 30.300 0.106 0.000 1.171 24 R HN 0.902 nan 8.270 nan 0.000 0.458 25 A N 2.071 124.974 122.820 0.138 0.000 2.322 25 A HA 0.206 4.526 4.320 0.000 0.000 0.269 25 A C 1.117 178.743 177.584 0.071 0.000 1.094 25 A CA -0.078 52.012 52.037 0.088 0.000 0.807 25 A CB 0.920 19.982 19.000 0.102 0.000 1.047 25 A HN 0.953 nan 8.150 nan 0.000 0.487 26 S N 0.552 116.281 115.700 0.048 0.000 2.447 26 S HA -0.002 4.468 4.470 0.000 0.000 0.233 26 S C 0.423 175.046 174.600 0.038 0.000 1.006 26 S CA 1.209 59.432 58.200 0.038 0.000 0.957 26 S CB -0.290 62.927 63.200 0.028 0.000 0.773 26 S HN 0.755 nan 8.310 nan 0.000 0.507 27 E N 0.271 120.498 120.200 0.046 0.000 2.433 27 E HA 0.472 4.822 4.350 0.000 0.000 0.273 27 E C -1.423 175.220 176.600 0.072 0.000 0.950 27 E CA -0.810 55.617 56.400 0.045 0.000 0.796 27 E CB 1.709 31.427 29.700 0.031 0.000 1.330 27 E HN 0.075 nan 8.360 nan 0.000 0.455 28 S N 0.728 116.467 115.700 0.065 0.000 2.455 28 S HA 0.086 4.556 4.470 0.000 0.000 0.278 28 S C 0.460 175.124 174.600 0.105 0.000 1.216 28 S CA -0.687 57.568 58.200 0.092 0.000 1.055 28 S CB 0.127 63.360 63.200 0.055 0.000 0.939 28 S HN 0.432 nan 8.310 nan 0.000 0.494 29 V N 2.035 122.049 119.914 0.168 0.000 3.226 29 V HA 0.412 4.532 4.120 0.000 0.000 0.385 29 V C -0.408 175.791 176.094 0.174 0.000 1.268 29 V CA -0.567 61.817 62.300 0.140 0.000 1.443 29 V CB -1.239 30.619 31.823 0.059 0.000 1.290 29 V HN 0.592 nan 8.190 nan 0.000 0.490 30 D N 1.811 122.286 120.400 0.125 0.000 2.268 30 D HA 0.603 5.243 4.640 0.000 0.000 0.249 30 D C -0.388 175.941 176.300 0.049 0.000 1.008 30 D CA -0.061 53.981 54.000 0.070 0.000 0.939 30 D CB 1.499 42.319 40.800 0.033 0.000 1.170 30 D HN 0.392 nan 8.370 nan 0.000 0.468 31 N N 0.624 119.328 118.700 0.007 0.000 3.186 31 N HA 0.024 4.764 4.740 0.000 0.000 0.230 31 N C -1.375 174.057 175.510 -0.130 0.000 1.062 31 N CA -0.396 52.551 53.050 -0.171 0.000 1.084 31 N CB 0.336 38.751 38.487 -0.119 0.000 1.662 31 N HN 0.387 nan 8.380 nan 0.000 0.627 32 Y N 0.959 121.333 120.300 0.122 0.000 3.225 32 Y HA -0.182 4.368 4.550 0.000 0.000 0.211 32 Y C 1.406 177.335 175.900 0.048 0.000 1.223 32 Y CA 1.409 59.562 58.100 0.089 0.000 1.284 32 Y CB -1.995 36.535 38.460 0.116 0.000 1.367 32 Y HN 0.916 nan 8.280 nan 0.000 0.566 33 G N -0.223 108.636 108.800 0.098 0.000 2.272 33 G HA2 -0.233 3.727 3.960 0.000 0.000 0.280 33 G HA3 -0.233 3.727 3.960 0.000 0.000 0.280 33 G C -0.175 174.699 174.900 -0.043 0.000 1.067 33 G CA 0.204 45.324 45.100 0.032 0.000 0.902 33 G HN 0.628 nan 8.290 nan 0.000 0.500 34 I N -0.077 120.408 120.570 -0.142 0.000 2.610 34 I HA 0.267 4.437 4.170 0.000 0.000 0.289 34 I C -0.148 175.642 176.117 -0.546 0.000 1.163 34 I CA -0.753 60.300 61.300 -0.411 0.000 1.044 34 I CB 2.302 39.879 38.000 -0.705 0.000 1.251 34 I HN 0.037 nan 8.210 nan 0.000 0.424 35 S N 5.813 121.297 115.700 -0.360 0.000 2.399 35 S HA 0.404 4.874 4.470 0.000 0.000 0.301 35 S C -0.286 174.132 174.600 -0.304 0.000 1.093 35 S CA -0.377 57.747 58.200 -0.127 0.000 1.077 35 S CB -0.164 63.188 63.200 0.253 0.000 0.980 35 S HN 0.297 nan 8.310 nan 0.000 0.494 36 F N 3.198 123.122 119.950 -0.044 0.000 2.626 36 F HA 0.365 4.892 4.527 0.000 0.000 0.353 36 F C 0.213 175.855 175.800 -0.264 0.000 1.230 36 F CA -0.551 57.384 58.000 -0.108 0.000 1.298 36 F CB -0.189 38.769 39.000 -0.071 0.000 1.670 36 F HN 0.370 nan 8.300 nan 0.000 0.633 37 M N 2.872 122.282 119.600 -0.317 0.000 2.134 37 M HA 0.441 4.921 4.480 0.000 0.000 0.310 37 M C -1.372 174.696 176.300 -0.386 0.000 0.966 37 M CA -0.620 54.316 55.300 -0.607 0.000 0.922 37 M CB 0.711 32.405 32.600 -1.510 0.000 1.537 37 M HN 0.050 nan 8.290 nan 0.000 0.424 38 N N 3.672 122.173 118.700 -0.332 0.000 2.370 38 N HA 0.519 5.259 4.740 0.000 0.000 0.303 38 N C -1.809 173.506 175.510 -0.326 0.000 1.103 38 N CA -0.121 52.793 53.050 -0.227 0.000 0.848 38 N CB 1.237 39.643 38.487 -0.135 0.000 1.235 38 N HN 0.693 nan 8.380 nan 0.000 0.496 39 W N 1.015 122.186 121.300 -0.215 0.000 2.656 39 W HA 0.525 5.185 4.660 0.000 0.000 0.327 39 W C -0.709 175.683 176.519 -0.212 0.000 1.041 39 W CA -0.527 56.784 57.345 -0.057 0.000 1.229 39 W CB 0.933 30.401 29.460 0.014 0.000 1.397 39 W HN 0.323 nan 8.180 nan 0.000 0.479 40 F N 1.528 121.742 119.950 0.442 0.000 2.579 40 F HA 0.521 5.048 4.527 0.000 0.000 0.324 40 F C 0.151 176.150 175.800 0.331 0.000 1.058 40 F CA -1.186 57.013 58.000 0.331 0.000 0.944 40 F CB 1.977 41.161 39.000 0.307 0.000 1.245 40 F HN 0.291 nan 8.300 nan 0.000 0.477 41 Q N 1.001 120.986 119.800 0.309 0.000 2.413 41 Q HA 0.648 4.988 4.340 0.000 0.000 0.276 41 Q C -1.685 174.314 176.000 -0.002 0.000 1.099 41 Q CA -0.990 54.731 55.803 -0.136 0.000 0.814 41 Q CB 2.947 31.480 28.738 -0.340 0.000 1.379 41 Q HN 0.676 nan 8.270 nan 0.000 0.436 42 Q N 1.463 121.208 119.800 -0.091 0.000 2.263 42 Q HA 0.332 4.672 4.340 0.000 0.000 0.262 42 Q C -1.460 174.536 176.000 -0.007 0.000 0.984 42 Q CA -0.827 55.005 55.803 0.047 0.000 0.813 42 Q CB 1.597 30.480 28.738 0.242 0.000 1.299 42 Q HN 0.539 nan 8.270 nan 0.000 0.428 43 K N 4.283 124.684 120.400 0.001 0.000 2.172 43 K HA 0.392 4.712 4.320 0.000 0.000 0.276 43 K C -2.426 174.190 176.600 0.027 0.000 1.013 43 K CA -1.939 54.352 56.287 0.008 0.000 0.913 43 K CB 1.101 33.606 32.500 0.008 0.000 1.055 43 K HN 0.519 nan 8.250 nan 0.000 0.461 44 P HA -0.097 nan 4.420 nan 0.000 0.260 44 P C 0.655 177.972 177.300 0.029 0.000 1.172 44 P CA 0.895 64.019 63.100 0.042 0.000 0.760 44 P CB 0.397 32.128 31.700 0.051 0.000 0.773 45 G N 2.499 111.312 108.800 0.023 0.000 2.279 45 G HA2 -0.176 3.784 3.960 0.000 0.000 0.223 45 G HA3 -0.176 3.784 3.960 0.000 0.000 0.223 45 G C 0.082 174.984 174.900 0.003 0.000 1.015 45 G CA 0.221 45.328 45.100 0.012 0.000 0.621 45 G HN 0.776 nan 8.290 nan 0.000 0.506 46 Q N 1.142 120.945 119.800 0.005 0.000 2.252 46 Q HA 0.767 5.107 4.340 0.000 0.000 0.256 46 Q C -2.769 173.226 176.000 -0.009 0.000 1.020 46 Q CA -2.089 53.714 55.803 -0.001 0.000 0.913 46 Q CB 2.367 31.109 28.738 0.006 0.000 1.286 46 Q HN 0.295 nan 8.270 nan 0.000 0.480 47 P HA 0.300 nan 4.420 nan 0.000 0.276 47 P C -2.467 174.827 177.300 -0.009 0.000 1.252 47 P CA -1.309 61.769 63.100 -0.037 0.000 0.802 47 P CB -0.214 31.464 31.700 -0.037 0.000 1.035 48 P HA 0.161 nan 4.420 nan 0.000 0.272 48 P C -0.524 176.866 177.300 0.151 0.000 1.243 48 P CA 0.449 63.580 63.100 0.053 0.000 0.803 48 P CB 0.211 31.853 31.700 -0.098 0.000 0.974 49 K N 0.789 121.367 120.400 0.296 0.000 2.581 49 K HA 0.424 4.745 4.320 0.000 0.000 0.249 49 K C -1.667 175.147 176.600 0.355 0.000 0.966 49 K CA -0.670 55.774 56.287 0.261 0.000 0.811 49 K CB 0.517 33.078 32.500 0.102 0.000 1.223 49 K HN 0.234 nan 8.250 nan 0.000 0.438 50 L N 5.935 127.320 121.223 0.269 0.000 2.410 50 L HA 0.262 4.602 4.340 0.000 0.000 0.273 50 L C -0.277 176.526 176.870 -0.111 0.000 1.144 50 L CA 0.527 55.258 54.840 -0.182 0.000 0.863 50 L CB 0.233 42.193 42.059 -0.165 0.000 1.140 50 L HN 0.927 nan 8.230 nan 0.000 0.463 51 L N 5.190 126.322 121.223 -0.152 0.000 2.356 51 L HA 0.300 4.640 4.340 0.000 0.000 0.193 51 L C 0.031 176.889 176.870 -0.020 0.000 1.087 51 L CA 0.028 54.804 54.840 -0.106 0.000 0.817 51 L CB 0.055 42.035 42.059 -0.132 0.000 1.035 51 L HN 0.439 nan 8.230 nan 0.000 0.482 52 I N 0.176 120.750 120.570 0.007 0.000 2.466 52 I HA 0.254 4.425 4.170 0.000 0.000 0.289 52 I C -1.113 175.027 176.117 0.038 0.000 1.026 52 I CA -0.596 60.722 61.300 0.030 0.000 1.078 52 I CB 1.700 39.756 38.000 0.092 0.000 1.249 52 I HN 0.041 nan 8.210 nan 0.000 0.429 53 Y N 2.992 123.273 120.300 -0.033 0.000 2.509 53 Y HA 0.775 5.325 4.550 0.000 0.000 0.341 53 Y C 0.627 176.527 175.900 -0.001 0.000 1.038 53 Y CA -1.388 56.690 58.100 -0.038 0.000 1.089 53 Y CB 1.322 39.767 38.460 -0.025 0.000 1.241 53 Y HN 0.753 nan 8.280 nan 0.000 0.468 54 A N 1.486 124.353 122.820 0.078 0.000 2.930 54 A HA 0.061 4.381 4.320 0.000 0.000 0.273 54 A C 1.572 179.105 177.584 -0.085 0.000 1.435 54 A CA 1.513 53.518 52.037 -0.053 0.000 0.780 54 A CB -2.233 16.734 19.000 -0.055 0.000 1.034 54 A HN 2.776 nan 8.150 nan 0.000 0.562 55 A N -2.855 119.947 122.820 -0.030 0.000 3.925 55 A HA -0.200 4.120 4.320 0.000 0.000 0.247 55 A C 2.161 179.830 177.584 0.141 0.000 0.630 55 A CA 2.962 55.070 52.037 0.118 0.000 1.174 55 A CB -2.255 16.915 19.000 0.284 0.000 1.222 55 A HN 2.594 nan 8.150 nan 0.000 0.676 56 S N -1.998 113.698 115.700 -0.006 0.000 2.820 56 S HA 0.268 4.738 4.470 0.000 0.000 0.265 56 S C -0.183 174.321 174.600 -0.159 0.000 1.043 56 S CA 0.250 58.425 58.200 -0.042 0.000 1.245 56 S CB -0.226 62.961 63.200 -0.021 0.000 1.187 56 S HN 0.582 nan 8.310 nan 0.000 0.673 57 N N 2.458 120.951 118.700 -0.344 0.000 2.420 57 N HA 0.313 5.053 4.740 0.000 0.000 0.249 57 N C -0.973 174.145 175.510 -0.653 0.000 1.033 57 N CA -0.332 52.351 53.050 -0.611 0.000 0.944 57 N CB 1.425 39.288 38.487 -1.041 0.000 1.113 57 N HN 0.297 nan 8.380 nan 0.000 0.502 58 L N 2.386 123.451 121.223 -0.263 0.000 2.490 58 L HA 0.180 4.520 4.340 0.000 0.000 0.274 58 L C 1.107 178.033 176.870 0.094 0.000 1.201 58 L CA 0.335 55.137 54.840 -0.063 0.000 0.869 58 L CB 0.364 42.430 42.059 0.011 0.000 1.123 58 L HN 0.497 nan 8.230 nan 0.000 0.484 59 G N 2.794 111.720 108.800 0.209 0.000 2.621 59 G HA2 0.302 4.262 3.960 0.000 0.000 0.271 59 G HA3 0.302 4.262 3.960 0.000 0.000 0.271 59 G C -0.589 174.417 174.900 0.177 0.000 1.236 59 G CA -0.627 44.670 45.100 0.329 0.000 0.958 59 G HN 0.693 nan 8.290 nan 0.000 0.512 60 S N -0.715 115.058 115.700 0.122 0.000 2.505 60 S HA 0.452 4.922 4.470 0.000 0.000 0.276 60 S C 1.098 175.733 174.600 0.058 0.000 1.274 60 S CA 0.717 58.964 58.200 0.077 0.000 1.053 60 S CB 0.915 64.143 63.200 0.046 0.000 0.919 60 S HN 1.902 nan 8.310 nan 0.000 0.490 61 G N 2.022 110.856 108.800 0.056 0.000 2.160 61 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 61 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 61 G C -0.189 174.742 174.900 0.051 0.000 1.022 61 G CA -0.108 45.022 45.100 0.049 0.000 0.741 61 G HN 0.713 nan 8.290 nan 0.000 0.508 62 V N 2.013 121.965 119.914 0.063 0.000 2.409 62 V HA 0.516 4.636 4.120 0.000 0.000 0.291 62 V C -1.241 174.931 176.094 0.131 0.000 1.020 62 V CA -1.660 60.678 62.300 0.064 0.000 0.848 62 V CB 1.872 33.713 31.823 0.030 0.000 0.990 62 V HN 0.275 nan 8.190 nan 0.000 0.430 63 P HA 0.044 nan 4.420 nan 0.000 0.266 63 P C 0.740 178.160 177.300 0.199 0.000 1.193 63 P CA 0.056 63.272 63.100 0.193 0.000 0.770 63 P CB 1.078 32.912 31.700 0.223 0.000 0.836 64 A N 3.734 126.618 122.820 0.108 0.000 2.131 64 A HA -0.217 4.103 4.320 0.000 0.000 0.220 64 A C 2.276 179.892 177.584 0.054 0.000 1.158 64 A CA 1.589 53.672 52.037 0.076 0.000 0.665 64 A CB -1.007 18.019 19.000 0.042 0.000 0.795 64 A HN 0.710 nan 8.150 nan 0.000 0.460 65 R N -1.258 119.251 120.500 0.016 0.000 2.170 65 R HA -0.120 4.220 4.340 0.000 0.000 0.242 65 R C -0.450 175.700 176.300 -0.249 0.000 1.145 65 R CA 0.989 57.004 56.100 -0.142 0.000 0.984 65 R CB -0.390 29.753 30.300 -0.263 0.000 0.869 65 R HN 0.346 nan 8.270 nan 0.000 0.455 66 F N 1.545 121.484 119.950 -0.019 0.000 2.404 66 F HA 0.265 4.792 4.527 0.000 0.000 0.345 66 F C 0.270 176.029 175.800 -0.069 0.000 1.110 66 F CA -0.378 57.590 58.000 -0.053 0.000 1.130 66 F CB 1.709 40.694 39.000 -0.025 0.000 1.129 66 F HN 0.063 nan 8.300 nan 0.000 0.500 67 S N 1.211 116.930 115.700 0.032 0.000 2.570 67 S HA 0.939 5.409 4.470 0.000 0.000 0.286 67 S C -0.518 174.028 174.600 -0.090 0.000 1.099 67 S CA -0.899 57.285 58.200 -0.027 0.000 0.913 67 S CB 1.842 65.009 63.200 -0.054 0.000 1.085 67 S HN 0.885 nan 8.310 nan 0.000 0.480 68 G N 0.250 109.012 108.800 -0.064 0.000 2.498 68 G HA2 0.762 4.722 3.960 0.000 0.000 0.312 68 G HA3 0.762 4.722 3.960 0.000 0.000 0.312 68 G C -0.917 173.989 174.900 0.008 0.000 1.230 68 G CA -0.738 44.332 45.100 -0.050 0.000 0.968 68 G HN 1.617 nan 8.290 nan 0.000 0.481 69 S N -1.176 114.575 115.700 0.085 0.000 2.543 69 S HA 0.914 5.384 4.470 0.000 0.000 0.274 69 S C -0.326 174.379 174.600 0.175 0.000 1.149 69 S CA -0.101 58.149 58.200 0.083 0.000 0.866 69 S CB 1.605 64.806 63.200 0.002 0.000 1.111 69 S HN 2.556 nan 8.310 nan 0.000 0.457 70 G N -0.057 108.773 108.800 0.050 0.000 2.359 70 G HA2 0.513 4.473 3.960 0.000 0.000 0.314 70 G HA3 0.513 4.473 3.960 0.000 0.000 0.314 70 G C -0.995 173.636 174.900 -0.448 0.000 1.364 70 G CA 0.005 44.944 45.100 -0.269 0.000 0.978 70 G HN 1.929 nan 8.290 nan 0.000 0.615 71 S N -1.194 113.881 115.700 -1.042 0.000 2.578 71 S HA 0.682 5.152 4.470 0.000 0.000 0.285 71 S C 1.080 175.386 174.600 -0.491 0.000 1.126 71 S CA 1.202 59.106 58.200 -0.494 0.000 0.878 71 S CB 0.880 63.955 63.200 -0.208 0.000 1.091 71 S HN 2.941 nan 8.310 nan 0.000 0.450 72 G N 3.715 112.484 108.800 -0.052 0.000 4.230 72 G HA2 -0.370 3.590 3.960 0.000 0.000 0.340 72 G HA3 -0.370 3.590 3.960 0.000 0.000 0.340 72 G C 1.015 175.991 174.900 0.126 0.000 1.315 72 G CA 1.541 46.666 45.100 0.041 0.000 1.033 72 G HN 1.343 nan 8.290 nan 0.000 0.741 73 T N 0.727 115.261 114.554 -0.033 0.000 2.999 73 T HA 0.279 4.629 4.350 0.000 0.000 0.247 73 T C 0.267 174.987 174.700 0.033 0.000 1.012 73 T CA 0.748 62.888 62.100 0.067 0.000 1.048 73 T CB 0.335 69.221 68.868 0.029 0.000 1.020 73 T HN 0.499 nan 8.240 nan 0.000 0.478 74 D N 0.720 120.973 120.400 -0.246 0.000 2.278 74 D HA 0.550 5.190 4.640 0.000 0.000 0.245 74 D C -1.260 174.725 176.300 -0.526 0.000 1.052 74 D CA -0.159 53.729 54.000 -0.187 0.000 0.834 74 D CB 1.593 42.326 40.800 -0.111 0.000 1.194 74 D HN 0.124 nan 8.370 nan 0.000 0.481 75 F N 0.001 120.031 119.950 0.134 0.000 2.629 75 F HA 0.445 4.972 4.527 0.000 0.000 0.316 75 F C 0.126 176.126 175.800 0.334 0.000 1.081 75 F CA -0.642 57.494 58.000 0.228 0.000 0.954 75 F CB 2.193 41.357 39.000 0.274 0.000 1.337 75 F HN 0.019 nan 8.300 nan 0.000 0.474 76 S N 1.952 117.945 115.700 0.488 0.000 2.566 76 S HA 0.464 4.934 4.470 0.000 0.000 0.273 76 S C -1.931 172.506 174.600 -0.271 0.000 1.157 76 S CA -0.593 57.706 58.200 0.165 0.000 0.938 76 S CB 1.848 65.070 63.200 0.037 0.000 1.087 76 S HN 0.570 nan 8.310 nan 0.000 0.474 77 L N 4.147 124.805 121.223 -0.942 0.000 2.282 77 L HA 0.550 4.890 4.340 0.000 0.000 0.288 77 L C -0.740 175.781 176.870 -0.582 0.000 1.033 77 L CA -0.235 53.899 54.840 -1.177 0.000 0.807 77 L CB 0.879 41.759 42.059 -1.965 0.000 1.209 77 L HN 0.712 nan 8.230 nan 0.000 0.423 78 N N 6.462 124.944 118.700 -0.364 0.000 2.442 78 N HA 0.394 5.134 4.740 0.000 0.000 0.274 78 N C -1.158 174.224 175.510 -0.214 0.000 1.002 78 N CA -0.466 52.440 53.050 -0.241 0.000 0.910 78 N CB 1.604 39.988 38.487 -0.171 0.000 1.244 78 N HN 0.582 nan 8.380 nan 0.000 0.492 79 I N 3.242 123.666 120.570 -0.243 0.000 2.359 79 I HA 0.309 4.479 4.170 0.000 0.000 0.294 79 I C -0.294 175.714 176.117 -0.182 0.000 0.987 79 I CA -0.603 60.494 61.300 -0.339 0.000 1.225 79 I CB 1.336 39.083 38.000 -0.421 0.000 1.366 79 I HN 0.470 nan 8.210 nan 0.000 0.466 80 H N 7.909 126.791 119.070 -0.313 0.000 3.141 80 H HA 0.238 4.794 4.556 0.000 0.000 0.309 80 H C -3.121 172.090 175.328 -0.194 0.000 1.083 80 H CA -1.085 54.836 56.048 -0.212 0.000 1.466 80 H CB 2.540 32.209 29.762 -0.153 0.000 2.095 80 H HN 0.317 nan 8.280 nan 0.000 0.467 81 P HA 0.164 nan 4.420 nan 0.000 0.286 81 P C 0.043 177.129 177.300 -0.356 0.000 1.269 81 P CA -0.736 61.972 63.100 -0.655 0.000 0.787 81 P CB 1.247 32.616 31.700 -0.551 0.000 0.920 82 M N 3.712 123.144 119.600 -0.280 0.000 2.269 82 M HA 0.085 4.565 4.480 0.000 0.000 0.350 82 M C -0.142 176.068 176.300 -0.151 0.000 1.429 82 M CA 1.242 56.424 55.300 -0.197 0.000 1.063 82 M CB -0.431 32.088 32.600 -0.134 0.000 1.841 82 M HN 0.218 nan 8.290 nan 0.000 0.455 83 E N 3.501 123.631 120.200 -0.116 0.000 2.277 83 E HA 0.200 4.551 4.350 0.000 0.000 0.266 83 E C 0.305 176.884 176.600 -0.034 0.000 0.901 83 E CA -0.437 55.918 56.400 -0.075 0.000 0.782 83 E CB 1.346 31.006 29.700 -0.065 0.000 1.228 83 E HN 0.721 nan 8.360 nan 0.000 0.424 84 E N 1.348 121.527 120.200 -0.035 0.000 2.095 84 E HA -0.314 4.036 4.350 0.000 0.000 0.212 84 E C 1.464 178.066 176.600 0.003 0.000 1.044 84 E CA 2.559 58.943 56.400 -0.027 0.000 0.857 84 E CB -0.069 29.607 29.700 -0.039 0.000 0.764 84 E HN 0.664 nan 8.360 nan 0.000 0.462 85 E N 0.513 120.724 120.200 0.020 0.000 2.393 85 E HA -0.229 4.121 4.350 0.000 0.000 0.201 85 E C 0.650 177.305 176.600 0.092 0.000 1.025 85 E CA 1.333 57.760 56.400 0.046 0.000 0.856 85 E CB -0.143 29.587 29.700 0.051 0.000 0.771 85 E HN 0.228 nan 8.360 nan 0.000 0.526 86 D N 1.223 121.695 120.400 0.120 0.000 2.371 86 D HA -0.025 4.615 4.640 0.000 0.000 0.234 86 D C -0.206 176.227 176.300 0.221 0.000 1.049 86 D CA 0.579 54.713 54.000 0.224 0.000 0.907 86 D CB -0.128 40.806 40.800 0.224 0.000 0.891 86 D HN 0.099 nan 8.370 nan 0.000 0.531 87 T N 1.271 115.899 114.554 0.124 0.000 2.761 87 T HA 0.474 4.824 4.350 0.000 0.000 0.287 87 T C 0.288 175.043 174.700 0.092 0.000 0.931 87 T CA -0.093 62.074 62.100 0.111 0.000 1.164 87 T CB 0.806 69.703 68.868 0.047 0.000 0.876 87 T HN 0.137 nan 8.240 nan 0.000 0.534 88 A N 3.795 126.672 122.820 0.095 0.000 2.511 88 A HA 0.766 5.086 4.320 0.000 0.000 0.293 88 A C -1.317 176.196 177.584 -0.119 0.000 1.098 88 A CA -1.006 50.993 52.037 -0.064 0.000 0.643 88 A CB 1.182 20.045 19.000 -0.229 0.000 1.302 88 A HN 0.661 nan 8.150 nan 0.000 0.446 89 M N 0.303 119.768 119.600 -0.225 0.000 2.363 89 M HA 0.731 5.211 4.480 0.000 0.000 0.343 89 M C -1.914 174.064 176.300 -0.537 0.000 1.165 89 M CA -0.057 55.088 55.300 -0.259 0.000 1.046 89 M CB 0.979 33.486 32.600 -0.156 0.000 1.648 89 M HN 0.533 nan 8.290 nan 0.000 0.452 90 Y N 3.988 124.064 120.300 -0.374 0.000 2.376 90 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 90 Y C -1.267 174.406 175.900 -0.379 0.000 0.965 90 Y CA -0.397 57.606 58.100 -0.162 0.000 1.078 90 Y CB 1.324 39.844 38.460 0.101 0.000 1.193 90 Y HN 0.561 nan 8.280 nan 0.000 0.452 91 F N 1.298 121.538 119.950 0.485 0.000 2.593 91 F HA 0.730 5.257 4.527 0.000 0.000 0.320 91 F C -0.431 175.537 175.800 0.280 0.000 1.060 91 F CA -1.369 56.844 58.000 0.356 0.000 0.940 91 F CB 1.477 40.664 39.000 0.311 0.000 1.268 91 F HN 0.505 nan 8.300 nan 0.000 0.475 92 c N 0.839 119.511 118.600 0.120 0.000 2.563 92 c HA 0.927 5.498 4.570 0.000 0.000 0.314 92 c C -1.041 172.905 174.090 -0.239 0.000 1.199 92 c CA -0.744 55.325 56.329 -0.433 0.000 1.564 92 c CB 0.720 42.488 42.510 -1.237 0.000 2.173 92 c HN 0.903 nan 8.230 nan 0.000 0.485 93 Q N 1.795 121.411 119.800 -0.308 0.000 2.331 93 Q HA 0.541 4.881 4.340 0.000 0.000 0.272 93 Q C -0.914 174.862 176.000 -0.373 0.000 1.062 93 Q CA -0.316 55.200 55.803 -0.479 0.000 0.806 93 Q CB 1.456 29.545 28.738 -1.082 0.000 1.312 93 Q HN 0.815 nan 8.270 nan 0.000 0.431 94 Q N 2.243 121.847 119.800 -0.326 0.000 2.314 94 Q HA 0.244 4.584 4.340 0.000 0.000 0.257 94 Q C -0.955 174.942 176.000 -0.171 0.000 0.975 94 Q CA -0.006 55.662 55.803 -0.225 0.000 0.933 94 Q CB 1.127 29.767 28.738 -0.164 0.000 1.195 94 Q HN 0.827 nan 8.270 nan 0.000 0.426 95 S N 3.695 119.334 115.700 -0.101 0.000 2.979 95 S HA 0.241 4.711 4.470 0.000 0.000 0.210 95 S C 0.319 174.822 174.600 -0.162 0.000 1.364 95 S CA -0.645 57.491 58.200 -0.107 0.000 1.208 95 S CB 0.530 63.701 63.200 -0.049 0.000 1.167 95 S HN 0.670 nan 8.310 nan 0.000 0.519 96 K N 0.802 121.127 120.400 -0.124 0.000 2.410 96 K HA 0.303 4.623 4.320 0.000 0.000 0.204 96 K C 0.004 176.531 176.600 -0.122 0.000 1.268 96 K CA 0.462 56.669 56.287 -0.134 0.000 0.896 96 K CB 0.285 32.787 32.500 0.003 0.000 1.401 96 K HN 0.466 nan 8.250 nan 0.000 0.479 97 E N 0.692 120.843 120.200 -0.081 0.000 2.248 97 E HA 0.121 4.471 4.350 0.000 0.000 0.272 97 E C 0.743 177.305 176.600 -0.063 0.000 1.008 97 E CA -0.080 56.283 56.400 -0.063 0.000 0.856 97 E CB 1.835 31.512 29.700 -0.039 0.000 1.120 97 E HN -0.124 nan 8.360 nan 0.000 0.397 98 V N 3.448 123.332 119.914 -0.051 0.000 2.317 98 V HA -0.103 4.017 4.120 0.000 0.000 0.251 98 V C -1.402 174.673 176.094 -0.033 0.000 1.065 98 V CA 1.934 64.209 62.300 -0.042 0.000 1.049 98 V CB -0.781 31.024 31.823 -0.031 0.000 0.651 98 V HN 0.686 nan 8.190 nan 0.000 0.450 99 P HA 0.268 nan 4.420 nan 0.000 0.258 99 P C -0.566 176.722 177.300 -0.019 0.000 1.647 99 P CA -0.172 62.920 63.100 -0.012 0.000 1.099 99 P CB 0.153 31.850 31.700 -0.005 0.000 1.604 100 L N 2.831 124.038 121.223 -0.027 0.000 2.525 100 L HA 0.151 4.491 4.340 0.000 0.000 0.278 100 L C 0.823 177.673 176.870 -0.034 0.000 1.218 100 L CA 0.765 55.562 54.840 -0.073 0.000 0.878 100 L CB -0.176 41.826 42.059 -0.095 0.000 1.127 100 L HN 0.318 nan 8.230 nan 0.000 0.492 101 T N 1.600 116.091 114.554 -0.105 0.000 2.908 101 T HA 0.664 5.014 4.350 0.000 0.000 0.290 101 T C -0.622 174.003 174.700 -0.125 0.000 1.034 101 T CA -0.553 61.549 62.100 0.004 0.000 1.010 101 T CB 1.647 70.521 68.868 0.010 0.000 1.068 101 T HN 0.082 nan 8.240 nan 0.000 0.481 102 F N 0.314 120.234 119.950 -0.050 0.000 2.556 102 F HA 0.688 5.215 4.527 0.000 0.000 0.327 102 F C 1.037 176.851 175.800 0.023 0.000 1.059 102 F CA -0.861 57.120 58.000 -0.032 0.000 0.953 102 F CB 1.328 40.273 39.000 -0.093 0.000 1.227 102 F HN 0.776 nan 8.300 nan 0.000 0.478 103 G N -0.116 108.843 108.800 0.265 0.000 2.507 103 G HA2 0.447 4.407 3.960 0.000 0.000 0.271 103 G HA3 0.447 4.407 3.960 0.000 0.000 0.271 103 G C 0.516 175.614 174.900 0.329 0.000 1.189 103 G CA -0.220 45.010 45.100 0.216 0.000 0.859 103 G HN 0.909 nan 8.290 nan 0.000 0.542 104 A N -0.117 122.843 122.820 0.233 0.000 2.216 104 A HA 0.473 4.793 4.320 0.000 0.000 0.214 104 A C 1.614 179.371 177.584 0.287 0.000 1.160 104 A CA 1.493 53.671 52.037 0.235 0.000 0.725 104 A CB -1.018 18.068 19.000 0.143 0.000 0.784 104 A HN 2.595 nan 8.150 nan 0.000 0.472 105 G N -2.511 106.436 108.800 0.245 0.000 2.712 105 G HA2 0.077 4.037 3.960 0.000 0.000 0.686 105 G HA3 0.077 4.037 3.960 0.000 0.000 0.686 105 G C -0.425 174.452 174.900 -0.039 0.000 1.321 105 G CA -0.340 44.707 45.100 -0.088 0.000 0.813 105 G HN 0.778 nan 8.290 nan 0.000 0.599 106 T N 0.798 115.310 114.554 -0.070 0.000 2.876 106 T HA 0.593 4.943 4.350 0.000 0.000 0.289 106 T C 0.088 174.811 174.700 0.039 0.000 1.014 106 T CA -0.611 61.513 62.100 0.041 0.000 0.986 106 T CB 1.906 70.844 68.868 0.116 0.000 1.021 106 T HN 0.708 nan 8.240 nan 0.000 0.458 107 K N 2.957 123.393 120.400 0.060 0.000 2.357 107 K HA 0.478 4.798 4.320 0.000 0.000 0.251 107 K C -0.880 175.800 176.600 0.133 0.000 1.069 107 K CA -0.477 55.862 56.287 0.087 0.000 0.994 107 K CB 0.173 32.711 32.500 0.062 0.000 1.411 107 K HN 0.348 nan 8.250 nan 0.000 0.450 108 V N 5.760 125.800 119.914 0.210 0.000 2.356 108 V HA 0.073 4.193 4.120 0.000 0.000 0.258 108 V C 0.146 176.349 176.094 0.181 0.000 1.065 108 V CA -0.426 61.979 62.300 0.175 0.000 0.935 108 V CB 0.128 32.041 31.823 0.150 0.000 1.061 108 V HN 0.762 nan 8.190 nan 0.000 0.484 109 E N 4.924 125.219 120.200 0.157 0.000 2.242 109 E HA 0.611 4.961 4.350 0.000 0.000 0.275 109 E C -0.690 175.993 176.600 0.140 0.000 1.002 109 E CA -0.955 55.551 56.400 0.176 0.000 0.841 109 E CB 2.251 32.111 29.700 0.266 0.000 1.109 109 E HN 0.497 nan 8.360 nan 0.000 0.394 110 L N 2.441 123.722 121.223 0.095 0.000 2.305 110 L HA 0.238 4.578 4.340 0.000 0.000 0.281 110 L C -0.084 176.794 176.870 0.013 0.000 1.085 110 L CA -0.371 54.486 54.840 0.029 0.000 0.813 110 L CB 0.667 42.708 42.059 -0.029 0.000 1.157 110 L HN 0.619 nan 8.230 nan 0.000 0.436 111 K N 5.610 126.018 120.400 0.012 0.000 2.250 111 K HA 0.246 4.566 4.320 0.000 0.000 0.285 111 K C -0.395 176.089 176.600 -0.194 0.000 1.097 111 K CA -0.587 55.699 56.287 -0.002 0.000 0.913 111 K CB 0.282 32.836 32.500 0.089 0.000 1.179 111 K HN 0.699 nan 8.250 nan 0.000 0.462 112 R N 2.454 122.626 120.500 -0.548 0.000 2.691 112 R HA 0.571 4.911 4.340 0.000 0.000 0.259 112 R C -0.552 175.538 176.300 -0.350 0.000 1.048 112 R CA -0.756 55.075 56.100 -0.448 0.000 1.086 112 R CB 0.716 30.699 30.300 -0.529 0.000 1.166 112 R HN 0.371 nan 8.270 nan 0.000 0.526 113 A N 1.291 124.018 122.820 -0.156 0.000 2.466 113 A HA 0.127 4.447 4.320 0.000 0.000 0.238 113 A C -0.551 177.068 177.584 0.057 0.000 1.074 113 A CA -0.280 51.743 52.037 -0.023 0.000 0.774 113 A CB -0.227 18.770 19.000 -0.005 0.000 1.015 113 A HN 0.789 nan 8.150 nan 0.000 0.498 114 D N 0.155 120.661 120.400 0.177 0.000 2.400 114 D HA 0.449 5.089 4.640 0.000 0.000 0.238 114 D C 0.134 176.584 176.300 0.251 0.000 1.157 114 D CA 1.422 55.605 54.000 0.305 0.000 0.889 114 D CB 0.727 41.658 40.800 0.218 0.000 1.199 114 D HN 0.801 nan 8.370 nan 0.000 0.436 115 A N 0.301 123.332 122.820 0.350 0.000 2.488 115 A HA 0.674 4.994 4.320 0.000 0.000 0.298 115 A C -0.758 177.023 177.584 0.329 0.000 1.044 115 A CA -0.711 51.488 52.037 0.270 0.000 0.693 115 A CB 1.531 20.662 19.000 0.218 0.000 1.272 115 A HN 0.557 nan 8.150 nan 0.000 0.402 116 A N 3.444 126.404 122.820 0.233 0.000 2.401 116 A HA 0.696 5.016 4.320 0.000 0.000 0.259 116 A C -2.282 175.395 177.584 0.155 0.000 1.103 116 A CA -1.416 50.744 52.037 0.205 0.000 0.789 116 A CB -0.320 18.766 19.000 0.143 0.000 1.035 116 A HN 0.572 nan 8.150 nan 0.000 0.491 117 P HA 0.070 nan 4.420 nan 0.000 0.271 117 P C -0.288 177.059 177.300 0.078 0.000 1.233 117 P CA 0.269 63.417 63.100 0.080 0.000 0.764 117 P CB 0.274 31.841 31.700 -0.220 0.000 0.825 118 T N 3.664 118.293 114.554 0.124 0.000 3.842 118 T HA 0.100 4.450 4.350 0.000 0.000 0.267 118 T C 0.684 175.451 174.700 0.113 0.000 1.173 118 T CA -0.069 62.093 62.100 0.103 0.000 1.142 118 T CB -0.622 68.309 68.868 0.105 0.000 1.191 118 T HN 0.250 nan 8.240 nan 0.000 0.895 119 V N 3.867 123.824 119.914 0.071 0.000 2.843 119 V HA 0.532 4.652 4.120 0.000 0.000 0.305 119 V C -0.016 176.132 176.094 0.090 0.000 1.065 119 V CA 0.055 62.394 62.300 0.065 0.000 1.116 119 V CB 0.929 32.746 31.823 -0.010 0.000 0.968 119 V HN 0.907 nan 8.190 nan 0.000 0.487 120 S N 6.683 122.463 115.700 0.133 0.000 2.616 120 S HA 0.462 4.932 4.470 0.000 0.000 0.276 120 S C -0.946 173.710 174.600 0.093 0.000 1.159 120 S CA -0.605 57.656 58.200 0.102 0.000 1.000 120 S CB 0.729 64.051 63.200 0.205 0.000 1.117 120 S HN 0.957 nan 8.310 nan 0.000 0.464 121 I N 2.918 123.447 120.570 -0.069 0.000 2.577 121 I HA 0.784 4.954 4.170 0.000 0.000 0.305 121 I C -1.679 174.244 176.117 -0.324 0.000 0.986 121 I CA -1.206 60.099 61.300 0.009 0.000 1.189 121 I CB 1.026 39.145 38.000 0.199 0.000 1.355 121 I HN 0.714 nan 8.210 nan 0.000 0.476 122 F N 5.906 125.805 119.950 -0.085 0.000 2.556 122 F HA 0.553 5.080 4.527 0.000 0.000 0.314 122 F C -2.378 173.210 175.800 -0.354 0.000 1.106 122 F CA -2.165 55.704 58.000 -0.219 0.000 0.911 122 F CB 1.563 40.466 39.000 -0.163 0.000 1.190 122 F HN 0.248 nan 8.300 nan 0.000 0.448 123 P HA 0.238 nan 4.420 nan 0.000 0.278 123 P C -2.614 174.531 177.300 -0.259 0.000 1.258 123 P CA -1.510 61.259 63.100 -0.551 0.000 0.811 123 P CB 0.173 31.439 31.700 -0.723 0.000 1.063 124 P HA 0.017 nan 4.420 nan 0.000 0.271 124 P C -0.168 176.990 177.300 -0.238 0.000 1.233 124 P CA 0.161 63.058 63.100 -0.337 0.000 0.764 124 P CB 0.169 31.521 31.700 -0.580 0.000 0.825 125 S N 2.315 117.925 115.700 -0.150 0.000 2.566 125 S HA -0.016 4.454 4.470 0.000 0.000 0.280 125 S C 1.678 176.223 174.600 -0.092 0.000 1.343 125 S CA 0.185 58.329 58.200 -0.093 0.000 1.036 125 S CB -0.087 63.074 63.200 -0.065 0.000 0.866 125 S HN 0.523 nan 8.310 nan 0.000 0.526 126 S N 2.237 117.905 115.700 -0.053 0.000 2.381 126 S HA -0.317 4.153 4.470 0.000 0.000 0.230 126 S C 1.449 176.023 174.600 -0.044 0.000 1.052 126 S CA 1.820 59.999 58.200 -0.036 0.000 1.068 126 S CB -1.079 62.113 63.200 -0.013 0.000 0.918 126 S HN 0.882 nan 8.310 nan 0.000 0.448 127 E N 1.194 121.367 120.200 -0.044 0.000 2.085 127 E HA -0.208 4.142 4.350 0.000 0.000 0.194 127 E C 2.366 178.932 176.600 -0.057 0.000 0.994 127 E CA 1.349 57.724 56.400 -0.043 0.000 0.801 127 E CB -0.259 29.418 29.700 -0.038 0.000 0.743 127 E HN 0.744 nan 8.360 nan 0.000 0.453 128 Q N 0.497 120.250 119.800 -0.080 0.000 2.119 128 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 128 Q C 2.141 178.082 176.000 -0.098 0.000 0.972 128 Q CA 0.953 56.700 55.803 -0.095 0.000 0.847 128 Q CB 0.019 28.681 28.738 -0.127 0.000 0.903 128 Q HN 0.304 nan 8.270 nan 0.000 0.433 129 L N 0.282 121.440 121.223 -0.108 0.000 2.046 129 L HA -0.174 4.166 4.340 0.000 0.000 0.208 129 L C 2.717 179.559 176.870 -0.046 0.000 1.077 129 L CA 1.733 56.520 54.840 -0.088 0.000 0.747 129 L CB -0.698 41.313 42.059 -0.080 0.000 0.896 129 L HN 0.429 nan 8.230 nan 0.000 0.432 130 T N -4.862 109.670 114.554 -0.037 0.000 2.915 130 T HA -0.111 4.239 4.350 0.000 0.000 0.269 130 T C 1.787 176.471 174.700 -0.026 0.000 1.071 130 T CA 1.238 63.324 62.100 -0.023 0.000 1.132 130 T CB -0.315 68.542 68.868 -0.019 0.000 0.878 130 T HN 0.149 nan 8.240 nan 0.000 0.479 131 S N 0.635 116.313 115.700 -0.037 0.000 2.603 131 S HA 0.346 4.816 4.470 0.000 0.000 0.229 131 S C 1.870 176.449 174.600 -0.035 0.000 0.972 131 S CA 0.527 58.706 58.200 -0.036 0.000 0.935 131 S CB -0.684 62.489 63.200 -0.044 0.000 0.769 131 S HN 1.024 nan 8.310 nan 0.000 0.536 132 G N 0.595 109.375 108.800 -0.034 0.000 2.179 132 G HA2 -0.173 3.787 3.960 0.000 0.000 0.260 132 G HA3 -0.173 3.787 3.960 0.000 0.000 0.260 132 G C 0.226 175.103 174.900 -0.039 0.000 0.977 132 G CA -0.095 44.987 45.100 -0.029 0.000 0.641 132 G HN 0.860 nan 8.290 nan 0.000 0.533 133 G N -1.159 107.606 108.800 -0.058 0.000 2.644 133 G HA2 0.971 4.931 3.960 0.000 0.000 0.307 133 G HA3 0.971 4.931 3.960 0.000 0.000 0.307 133 G C -0.544 174.282 174.900 -0.124 0.000 1.250 133 G CA 0.014 45.068 45.100 -0.076 0.000 0.996 133 G HN 1.760 nan 8.290 nan 0.000 0.489 134 A N -0.158 122.569 122.820 -0.155 0.000 2.500 134 A HA 0.700 5.020 4.320 0.000 0.000 0.291 134 A C -0.693 176.739 177.584 -0.253 0.000 1.048 134 A CA -0.425 51.453 52.037 -0.265 0.000 0.791 134 A CB 1.179 19.957 19.000 -0.370 0.000 1.309 134 A HN 1.018 nan 8.150 nan 0.000 0.397 135 S N 0.901 116.441 115.700 -0.266 0.000 2.594 135 S HA 0.555 5.025 4.470 0.000 0.000 0.296 135 S C -0.502 173.944 174.600 -0.256 0.000 1.124 135 S CA -0.548 57.505 58.200 -0.246 0.000 1.011 135 S CB 1.693 64.785 63.200 -0.181 0.000 1.016 135 S HN 0.828 nan 8.310 nan 0.000 0.485 136 V N 3.849 123.589 119.914 -0.290 0.000 2.334 136 V HA 0.285 4.405 4.120 0.000 0.000 0.267 136 V C -0.051 175.997 176.094 -0.077 0.000 1.040 136 V CA -0.578 61.617 62.300 -0.174 0.000 0.866 136 V CB 0.856 32.573 31.823 -0.177 0.000 1.019 136 V HN 0.689 nan 8.190 nan 0.000 0.468 137 V N 4.802 124.700 119.914 -0.027 0.000 2.432 137 V HA 0.296 4.416 4.120 0.000 0.000 0.275 137 V C 0.208 176.277 176.094 -0.042 0.000 1.043 137 V CA -0.278 61.966 62.300 -0.093 0.000 0.925 137 V CB 1.386 33.023 31.823 -0.310 0.000 0.985 137 V HN 0.996 nan 8.190 nan 0.000 0.466 138 c N 7.033 125.610 118.600 -0.038 0.000 2.408 138 c HA 0.749 5.319 4.570 0.000 0.000 0.321 138 c C -0.796 173.176 174.090 -0.197 0.000 1.245 138 c CA -0.730 55.567 56.329 -0.053 0.000 1.523 138 c CB 0.173 42.684 42.510 0.001 0.000 2.178 138 c HN 0.677 nan 8.230 nan 0.000 0.488 139 F N 6.585 126.639 119.950 0.174 0.000 2.411 139 F HA 0.542 5.069 4.527 0.000 0.000 0.352 139 F C 0.079 175.929 175.800 0.084 0.000 1.123 139 F CA -1.113 56.959 58.000 0.119 0.000 1.044 139 F CB 1.305 40.400 39.000 0.158 0.000 1.135 139 F HN 0.234 nan 8.300 nan 0.000 0.461 140 L N 4.608 125.984 121.223 0.255 0.000 2.360 140 L HA 0.345 4.685 4.340 0.000 0.000 0.265 140 L C -0.180 176.906 176.870 0.359 0.000 1.066 140 L CA -0.071 54.870 54.840 0.169 0.000 0.929 140 L CB -0.198 41.846 42.059 -0.026 0.000 1.306 140 L HN 0.643 nan 8.230 nan 0.000 0.434 141 N N 2.071 120.946 118.700 0.291 0.000 2.489 141 N HA 0.233 4.973 4.740 0.000 0.000 0.284 141 N C 0.105 175.750 175.510 0.225 0.000 1.158 141 N CA -0.728 52.467 53.050 0.241 0.000 0.965 141 N CB 0.828 39.385 38.487 0.117 0.000 1.195 141 N HN 0.343 nan 8.380 nan 0.000 0.506 142 N N -0.159 118.603 118.700 0.104 0.000 2.714 142 N HA -0.205 4.535 4.740 0.000 0.000 0.250 142 N C -0.935 174.645 175.510 0.116 0.000 1.117 142 N CA 0.821 53.904 53.050 0.055 0.000 0.719 142 N CB -1.646 36.878 38.487 0.062 0.000 1.081 142 N HN 0.427 nan 8.380 nan 0.000 0.557 143 F N -1.639 118.372 119.950 0.102 0.000 2.380 143 F HA 0.751 5.278 4.527 0.000 0.000 0.319 143 F C 0.109 176.089 175.800 0.300 0.000 1.113 143 F CA -1.214 56.838 58.000 0.087 0.000 1.056 143 F CB 0.813 39.690 39.000 -0.204 0.000 1.289 143 F HN 0.016 nan 8.300 nan 0.000 0.515 144 Y N 0.831 121.412 120.300 0.468 0.000 2.409 144 Y HA 0.410 4.960 4.550 0.000 0.000 0.321 144 Y C -3.014 173.241 175.900 0.593 0.000 1.209 144 Y CA -2.372 56.014 58.100 0.477 0.000 1.086 144 Y CB 1.925 40.535 38.460 0.249 0.000 1.320 144 Y HN 0.426 nan 8.280 nan 0.000 0.440 145 P HA 0.112 nan 4.420 nan 0.000 0.272 145 P C 0.049 177.399 177.300 0.084 0.000 1.254 145 P CA -0.021 62.809 63.100 -0.451 0.000 0.795 145 P CB 0.867 32.400 31.700 -0.279 0.000 1.022 146 K N 0.771 120.997 120.400 -0.290 0.000 2.152 146 K HA -0.132 4.188 4.320 0.000 0.000 0.206 146 K C -0.033 176.611 176.600 0.074 0.000 1.048 146 K CA 1.564 57.586 56.287 -0.442 0.000 0.933 146 K CB -0.813 31.176 32.500 -0.852 0.000 0.721 146 K HN 0.387 nan 8.250 nan 0.000 0.447 147 D N 1.221 121.653 120.400 0.054 0.000 2.346 147 D HA 0.063 4.703 4.640 0.000 0.000 0.260 147 D C -0.235 176.201 176.300 0.226 0.000 1.252 147 D CA 0.451 54.502 54.000 0.086 0.000 0.895 147 D CB 0.521 41.319 40.800 -0.002 0.000 1.097 147 D HN 0.268 nan 8.370 nan 0.000 0.489 148 I N 1.874 122.527 120.570 0.138 0.000 2.722 148 I HA 0.199 4.369 4.170 0.000 0.000 0.295 148 I C -1.344 174.782 176.117 0.014 0.000 1.161 148 I CA -0.891 60.402 61.300 -0.012 0.000 1.032 148 I CB 2.423 40.086 38.000 -0.562 0.000 1.244 148 I HN 0.088 nan 8.210 nan 0.000 0.421 149 N N 6.002 124.689 118.700 -0.022 0.000 2.518 149 N HA 0.438 5.178 4.740 0.000 0.000 0.254 149 N C -1.502 173.964 175.510 -0.073 0.000 0.979 149 N CA -0.432 52.612 53.050 -0.011 0.000 0.930 149 N CB 1.688 40.173 38.487 -0.003 0.000 1.152 149 N HN 0.383 nan 8.380 nan 0.000 0.505 150 V N 2.985 122.842 119.914 -0.094 0.000 2.863 150 V HA 0.629 4.749 4.120 0.000 0.000 0.307 150 V C -0.532 175.448 176.094 -0.191 0.000 1.061 150 V CA -0.043 62.136 62.300 -0.202 0.000 1.024 150 V CB 1.565 33.224 31.823 -0.274 0.000 1.049 150 V HN 0.724 nan 8.190 nan 0.000 0.471 151 K N 3.479 123.698 120.400 -0.302 0.000 2.557 151 K HA 0.437 4.757 4.320 0.000 0.000 0.261 151 K C -1.953 174.469 176.600 -0.297 0.000 0.932 151 K CA -0.365 55.806 56.287 -0.193 0.000 0.829 151 K CB 1.249 33.703 32.500 -0.076 0.000 1.358 151 K HN 0.662 nan 8.250 nan 0.000 0.430 152 W N 2.483 123.789 121.300 0.011 0.000 2.436 152 W HA 0.550 5.210 4.660 0.000 0.000 0.347 152 W C -0.242 176.280 176.519 0.005 0.000 1.136 152 W CA -0.483 56.874 57.345 0.021 0.000 1.286 152 W CB 1.290 30.773 29.460 0.038 0.000 1.253 152 W HN 0.248 nan 8.180 nan 0.000 0.617 153 K N 2.526 123.090 120.400 0.274 0.000 2.752 153 K HA 0.363 4.683 4.320 0.000 0.000 0.199 153 K C -0.892 175.734 176.600 0.044 0.000 1.069 153 K CA -0.168 56.182 56.287 0.104 0.000 1.033 153 K CB 0.320 32.837 32.500 0.029 0.000 1.229 153 K HN 0.373 nan 8.250 nan 0.000 0.572 154 I N 3.416 123.991 120.570 0.008 0.000 2.483 154 I HA -0.051 4.119 4.170 0.000 0.000 0.291 154 I C -0.060 175.868 176.117 -0.314 0.000 1.112 154 I CA 0.531 61.720 61.300 -0.185 0.000 1.350 154 I CB 0.328 38.185 38.000 -0.239 0.000 1.419 154 I HN 0.707 nan 8.210 nan 0.000 0.523 155 D N 5.425 125.580 120.400 -0.408 0.000 2.983 155 D HA -0.223 4.417 4.640 0.000 0.000 0.225 155 D C 1.089 177.277 176.300 -0.186 0.000 1.174 155 D CA 1.308 55.121 54.000 -0.313 0.000 0.831 155 D CB -0.933 39.694 40.800 -0.288 0.000 1.104 155 D HN 1.075 nan 8.370 nan 0.000 0.421 156 G N -0.706 108.007 108.800 -0.144 0.000 2.284 156 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 156 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 156 G C 0.297 175.157 174.900 -0.066 0.000 1.009 156 G CA 0.566 45.612 45.100 -0.089 0.000 0.625 156 G HN 0.772 nan 8.290 nan 0.000 0.501 157 S N 0.990 116.639 115.700 -0.085 0.000 2.499 157 S HA 0.428 4.898 4.470 0.000 0.000 0.275 157 S C 0.440 175.024 174.600 -0.028 0.000 1.257 157 S CA 0.284 58.448 58.200 -0.060 0.000 1.050 157 S CB 0.983 64.134 63.200 -0.082 0.000 0.937 157 S HN 0.445 nan 8.310 nan 0.000 0.490 158 E N 3.533 123.733 120.200 0.000 0.000 2.037 158 E HA -0.027 4.323 4.350 0.000 0.000 0.253 158 E C 0.136 176.772 176.600 0.059 0.000 1.265 158 E CA -0.244 56.180 56.400 0.039 0.000 0.972 158 E CB 0.177 29.895 29.700 0.032 0.000 1.054 158 E HN 0.403 nan 8.360 nan 0.000 0.432 159 R N 3.358 123.918 120.500 0.101 0.000 2.316 159 R HA 0.040 4.380 4.340 0.000 0.000 0.314 159 R C 0.011 176.407 176.300 0.159 0.000 1.069 159 R CA 0.591 56.749 56.100 0.098 0.000 0.959 159 R CB 0.579 30.928 30.300 0.083 0.000 0.987 159 R HN 0.599 nan 8.270 nan 0.000 0.446 160 Q N 2.305 122.169 119.800 0.107 0.000 2.113 160 Q HA 0.167 4.507 4.340 0.000 0.000 0.225 160 Q C -0.508 175.543 176.000 0.086 0.000 0.786 160 Q CA -0.204 55.674 55.803 0.126 0.000 0.989 160 Q CB 0.701 29.497 28.738 0.097 0.000 1.174 160 Q HN 0.639 nan 8.270 nan 0.000 0.470 161 N N 0.121 118.850 118.700 0.049 0.000 2.372 161 N HA 0.317 5.057 4.740 0.000 0.000 0.291 161 N C -0.098 175.410 175.510 -0.004 0.000 1.024 161 N CA 0.484 53.551 53.050 0.029 0.000 0.873 161 N CB 1.517 40.019 38.487 0.024 0.000 1.206 161 N HN 0.248 nan 8.380 nan 0.000 0.486 162 G N 1.495 110.291 108.800 -0.007 0.000 2.370 162 G HA2 -0.156 3.804 3.960 0.000 0.000 0.268 162 G HA3 -0.156 3.804 3.960 0.000 0.000 0.268 162 G C -0.704 174.147 174.900 -0.082 0.000 1.122 162 G CA 0.194 45.268 45.100 -0.043 0.000 0.963 162 G HN 0.786 nan 8.290 nan 0.000 0.500 163 V N 0.707 120.610 119.914 -0.018 0.000 2.655 163 V HA 0.801 4.921 4.120 0.000 0.000 0.301 163 V C -0.248 175.884 176.094 0.064 0.000 1.082 163 V CA -0.979 61.333 62.300 0.020 0.000 0.899 163 V CB 1.578 33.494 31.823 0.154 0.000 1.014 163 V HN 0.482 nan 8.190 nan 0.000 0.429 164 L N 5.673 126.921 121.223 0.041 0.000 2.322 164 L HA 0.704 5.044 4.340 0.000 0.000 0.269 164 L C -0.154 176.707 176.870 -0.014 0.000 1.012 164 L CA -0.620 54.236 54.840 0.028 0.000 0.815 164 L CB 2.286 44.350 42.059 0.008 0.000 1.295 164 L HN 0.720 nan 8.230 nan 0.000 0.438 165 N N -0.286 118.364 118.700 -0.083 0.000 2.284 165 N HA 0.609 5.349 4.740 0.000 0.000 0.289 165 N C -1.610 173.602 175.510 -0.496 0.000 1.179 165 N CA -0.529 52.298 53.050 -0.371 0.000 0.774 165 N CB 2.290 40.431 38.487 -0.576 0.000 1.548 165 N HN 0.406 nan 8.380 nan 0.000 0.473 166 S N 0.434 115.716 115.700 -0.697 0.000 2.543 166 S HA 0.514 4.984 4.470 0.000 0.000 0.271 166 S C -1.750 172.590 174.600 -0.433 0.000 1.148 166 S CA -0.644 57.357 58.200 -0.332 0.000 0.914 166 S CB 0.743 63.906 63.200 -0.062 0.000 1.096 166 S HN 0.482 nan 8.310 nan 0.000 0.471 167 W N 1.622 122.990 121.300 0.113 0.000 2.703 167 W HA 0.514 5.174 4.660 0.000 0.000 0.359 167 W C -0.124 176.464 176.519 0.114 0.000 1.168 167 W CA -0.784 56.640 57.345 0.131 0.000 1.177 167 W CB 1.543 31.069 29.460 0.109 0.000 1.434 167 W HN 0.467 nan 8.180 nan 0.000 0.618 168 T N 0.780 115.547 114.554 0.355 0.000 2.940 168 T HA 0.220 4.570 4.350 0.000 0.000 0.288 168 T C -0.681 174.185 174.700 0.275 0.000 1.033 168 T CA -0.591 61.648 62.100 0.232 0.000 1.033 168 T CB 1.348 70.297 68.868 0.135 0.000 1.079 168 T HN 0.206 nan 8.240 nan 0.000 0.496 169 D N 0.703 121.215 120.400 0.188 0.000 2.362 169 D HA 0.176 4.816 4.640 0.000 0.000 0.242 169 D C 0.205 176.558 176.300 0.089 0.000 1.132 169 D CA -0.628 53.480 54.000 0.179 0.000 0.907 169 D CB 0.376 41.241 40.800 0.107 0.000 1.195 169 D HN 0.441 nan 8.370 nan 0.000 0.429 170 Q N 0.829 120.636 119.800 0.012 0.000 2.247 170 Q HA -0.088 4.252 4.340 0.000 0.000 0.288 170 Q C -0.419 175.461 176.000 -0.200 0.000 1.079 170 Q CA -0.162 55.399 55.803 -0.404 0.000 0.932 170 Q CB 0.453 28.921 28.738 -0.449 0.000 1.133 170 Q HN 0.466 nan 8.270 nan 0.000 0.377 171 D N 3.256 123.527 120.400 -0.215 0.000 2.356 171 D HA -0.044 4.596 4.640 0.000 0.000 0.272 171 D C -0.644 175.594 176.300 -0.103 0.000 1.337 171 D CA 0.216 54.144 54.000 -0.121 0.000 0.970 171 D CB 0.530 41.262 40.800 -0.113 0.000 1.092 171 D HN 0.458 nan 8.370 nan 0.000 0.516 172 S N 4.559 120.223 115.700 -0.060 0.000 3.988 172 S HA -0.009 4.461 4.470 0.000 0.000 0.180 172 S C 0.945 175.523 174.600 -0.037 0.000 1.242 172 S CA 0.119 58.296 58.200 -0.038 0.000 0.947 172 S CB 0.330 63.525 63.200 -0.009 0.000 1.519 172 S HN 0.621 nan 8.310 nan 0.000 0.439 173 K N 0.935 121.301 120.400 -0.055 0.000 3.156 173 K HA -0.029 4.291 4.320 0.000 0.000 0.253 173 K C -0.282 176.280 176.600 -0.064 0.000 2.437 173 K CA 0.479 56.737 56.287 -0.048 0.000 1.524 173 K CB -0.287 32.189 32.500 -0.040 0.000 2.703 173 K HN 0.349 nan 8.250 nan 0.000 0.495 174 D N 0.792 121.146 120.400 -0.076 0.000 2.368 174 D HA 0.106 4.746 4.640 0.000 0.000 0.218 174 D C -0.288 175.936 176.300 -0.127 0.000 1.112 174 D CA 0.594 54.544 54.000 -0.085 0.000 0.834 174 D CB 0.704 41.466 40.800 -0.063 0.000 0.953 174 D HN 0.254 nan 8.370 nan 0.000 0.505 175 S N -0.511 115.098 115.700 -0.152 0.000 3.270 175 S HA -0.223 4.247 4.470 0.000 0.000 0.330 175 S C 0.779 175.218 174.600 -0.269 0.000 1.222 175 S CA 1.361 59.429 58.200 -0.219 0.000 0.971 175 S CB -2.471 60.585 63.200 -0.240 0.000 1.007 175 S HN 0.838 nan 8.310 nan 0.000 0.614 176 T N -1.412 113.014 114.554 -0.214 0.000 2.881 176 T HA 0.687 5.037 4.350 0.000 0.000 0.278 176 T C -0.251 174.227 174.700 -0.370 0.000 0.982 176 T CA -0.576 61.423 62.100 -0.168 0.000 0.989 176 T CB 0.805 69.630 68.868 -0.072 0.000 1.058 176 T HN 0.140 nan 8.240 nan 0.000 0.529 177 Y N -0.616 119.524 120.300 -0.266 0.000 2.549 177 Y HA 0.638 5.188 4.550 0.000 0.000 0.339 177 Y C 0.318 175.811 175.900 -0.678 0.000 1.053 177 Y CA -0.859 56.958 58.100 -0.471 0.000 1.105 177 Y CB 2.573 40.638 38.460 -0.658 0.000 1.258 177 Y HN 0.788 nan 8.280 nan 0.000 0.478 178 S N 3.068 118.685 115.700 -0.138 0.000 2.572 178 S HA 0.694 5.164 4.470 0.000 0.000 0.274 178 S C -0.866 173.862 174.600 0.213 0.000 1.150 178 S CA -0.935 57.291 58.200 0.043 0.000 0.944 178 S CB 1.203 64.427 63.200 0.042 0.000 1.071 178 S HN 0.679 nan 8.310 nan 0.000 0.479 179 M N 0.791 120.595 119.600 0.341 0.000 2.791 179 M HA 0.920 5.400 4.480 0.000 0.000 0.286 179 M C -1.266 175.094 176.300 0.099 0.000 1.238 179 M CA -0.709 54.656 55.300 0.109 0.000 0.762 179 M CB 2.144 34.675 32.600 -0.114 0.000 1.758 179 M HN 0.531 nan 8.290 nan 0.000 0.447 180 S N -0.073 115.586 115.700 -0.069 0.000 2.533 180 S HA 0.630 5.100 4.470 0.000 0.000 0.271 180 S C -1.243 173.294 174.600 -0.104 0.000 1.143 180 S CA -0.741 57.467 58.200 0.012 0.000 0.891 180 S CB 1.643 64.936 63.200 0.154 0.000 1.105 180 S HN 0.811 nan 8.310 nan 0.000 0.468 181 S N 0.939 116.626 115.700 -0.022 0.000 2.482 181 S HA 0.779 5.249 4.470 0.000 0.000 0.303 181 S C -1.004 173.764 174.600 0.280 0.000 1.091 181 S CA -0.355 57.912 58.200 0.112 0.000 1.057 181 S CB 1.139 64.405 63.200 0.111 0.000 1.031 181 S HN 0.777 nan 8.310 nan 0.000 0.485 182 T N 5.044 119.714 114.554 0.193 0.000 2.934 182 T HA 0.312 4.662 4.350 0.000 0.000 0.328 182 T C -0.844 173.783 174.700 -0.122 0.000 1.068 182 T CA -0.414 61.708 62.100 0.037 0.000 1.018 182 T CB 0.712 69.554 68.868 -0.043 0.000 1.009 182 T HN 0.507 nan 8.240 nan 0.000 0.471 183 L N 4.255 125.193 121.223 -0.475 0.000 2.313 183 L HA 0.580 4.920 4.340 0.000 0.000 0.282 183 L C -0.166 176.454 176.870 -0.417 0.000 1.092 183 L CA 0.600 55.011 54.840 -0.715 0.000 0.831 183 L CB 0.371 41.530 42.059 -1.500 0.000 1.159 183 L HN 0.507 nan 8.230 nan 0.000 0.442 184 T N 6.558 120.953 114.554 -0.264 0.000 2.856 184 T HA 0.822 5.172 4.350 0.000 0.000 0.283 184 T C -0.618 174.002 174.700 -0.133 0.000 1.008 184 T CA -0.328 61.664 62.100 -0.180 0.000 0.997 184 T CB 1.524 70.320 68.868 -0.120 0.000 0.992 184 T HN 0.606 nan 8.240 nan 0.000 0.454 185 L N -0.676 120.485 121.223 -0.104 0.000 2.910 185 L HA 0.793 5.133 4.340 0.000 0.000 0.271 185 L C -0.221 176.625 176.870 -0.040 0.000 1.056 185 L CA -1.252 53.560 54.840 -0.046 0.000 1.006 185 L CB 0.175 42.236 42.059 0.003 0.000 1.589 185 L HN 0.581 nan 8.230 nan 0.000 0.365 186 T N -2.690 111.858 114.554 -0.010 0.000 2.922 186 T HA 0.344 4.694 4.350 0.000 0.000 0.285 186 T C 0.741 175.445 174.700 0.007 0.000 1.005 186 T CA -0.182 61.910 62.100 -0.012 0.000 1.061 186 T CB 1.711 70.575 68.868 -0.006 0.000 1.007 186 T HN 0.911 nan 8.240 nan 0.000 0.502 187 K N 1.090 121.489 120.400 -0.002 0.000 2.089 187 K HA -0.276 4.044 4.320 0.000 0.000 0.210 187 K C 1.630 178.274 176.600 0.073 0.000 1.048 187 K CA 1.940 58.246 56.287 0.033 0.000 0.926 187 K CB -0.255 32.252 32.500 0.011 0.000 0.714 187 K HN 0.741 nan 8.250 nan 0.000 0.448 188 D N 0.400 120.812 120.400 0.021 0.000 2.103 188 D HA -0.217 4.423 4.640 0.000 0.000 0.190 188 D C 1.856 178.121 176.300 -0.058 0.000 0.997 188 D CA 1.691 55.685 54.000 -0.009 0.000 0.833 188 D CB 0.016 40.806 40.800 -0.016 0.000 0.961 188 D HN 0.303 nan 8.370 nan 0.000 0.447 189 E N -0.291 119.874 120.200 -0.057 0.000 2.086 189 E HA -0.249 4.101 4.350 0.000 0.000 0.200 189 E C 2.115 178.536 176.600 -0.298 0.000 1.012 189 E CA 1.220 57.528 56.400 -0.153 0.000 0.812 189 E CB -0.627 29.084 29.700 0.019 0.000 0.743 189 E HN 0.389 nan 8.360 nan 0.000 0.453 190 Y N 1.290 121.506 120.300 -0.140 0.000 2.128 190 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 190 Y C 1.903 177.800 175.900 -0.004 0.000 1.154 190 Y CA 2.173 60.265 58.100 -0.014 0.000 1.149 190 Y CB -0.060 38.387 38.460 -0.022 0.000 0.976 190 Y HN 0.095 nan 8.280 nan 0.000 0.505 191 E N 0.117 120.295 120.200 -0.036 0.000 2.274 191 E HA -0.123 4.227 4.350 0.000 0.000 0.194 191 E C 1.983 178.483 176.600 -0.168 0.000 0.996 191 E CA 0.832 57.176 56.400 -0.092 0.000 0.840 191 E CB -0.333 29.366 29.700 -0.001 0.000 0.772 191 E HN 0.539 nan 8.360 nan 0.000 0.491 192 R N 0.433 120.755 120.500 -0.297 0.000 2.323 192 R HA 0.004 4.344 4.340 0.000 0.000 0.198 192 R C 0.329 176.481 176.300 -0.247 0.000 0.988 192 R CA 0.450 56.369 56.100 -0.302 0.000 1.041 192 R CB 0.068 30.167 30.300 -0.334 0.000 0.926 192 R HN 0.203 nan 8.270 nan 0.000 0.476 193 H N -2.550 116.471 119.070 -0.082 0.000 3.043 193 H HA 0.308 4.864 4.556 0.000 0.000 0.302 193 H C 0.249 175.403 175.328 -0.290 0.000 1.506 193 H CA -1.005 54.929 56.048 -0.190 0.000 1.282 193 H CB 0.806 30.446 29.762 -0.203 0.000 1.914 193 H HN -0.194 nan 8.280 nan 0.000 0.625 194 N N -0.393 118.117 118.700 -0.317 0.000 3.225 194 N HA -0.024 4.716 4.740 0.000 0.000 0.250 194 N C -0.299 174.895 175.510 -0.527 0.000 0.980 194 N CA 0.514 53.368 53.050 -0.326 0.000 1.117 194 N CB 0.582 38.949 38.487 -0.199 0.000 1.488 194 N HN 0.480 nan 8.380 nan 0.000 0.833 195 S N 0.124 115.474 115.700 -0.584 0.000 2.586 195 S HA 0.615 5.085 4.470 0.000 0.000 0.274 195 S C -1.036 172.991 174.600 -0.955 0.000 1.281 195 S CA -0.362 57.485 58.200 -0.590 0.000 1.035 195 S CB 1.159 64.162 63.200 -0.329 0.000 0.962 195 S HN 0.275 nan 8.310 nan 0.000 0.512 196 Y N -0.318 119.669 120.300 -0.522 0.000 2.492 196 Y HA 0.576 5.126 4.550 0.000 0.000 0.346 196 Y C -0.003 175.797 175.900 -0.167 0.000 0.997 196 Y CA -0.711 57.155 58.100 -0.390 0.000 1.025 196 Y CB 2.711 40.796 38.460 -0.626 0.000 1.263 196 Y HN 0.761 nan 8.280 nan 0.000 0.454 197 T N 1.184 115.871 114.554 0.222 0.000 2.991 197 T HA 0.286 4.636 4.350 0.000 0.000 0.303 197 T C -1.341 173.425 174.700 0.109 0.000 1.015 197 T CA -0.562 61.627 62.100 0.148 0.000 1.007 197 T CB 1.136 70.026 68.868 0.035 0.000 1.034 197 T HN 0.749 nan 8.240 nan 0.000 0.446 198 c N 3.390 121.936 118.600 -0.090 0.000 2.307 198 c HA 0.651 5.221 4.570 0.000 0.000 0.340 198 c C 0.115 174.013 174.090 -0.321 0.000 1.275 198 c CA -0.252 55.748 56.329 -0.548 0.000 1.811 198 c CB -0.716 41.485 42.510 -0.514 0.000 2.372 198 c HN 1.014 nan 8.230 nan 0.000 0.531 199 E N 3.854 123.838 120.200 -0.360 0.000 2.218 199 E HA 0.670 5.021 4.350 0.000 0.000 0.263 199 E C -1.082 175.392 176.600 -0.211 0.000 0.879 199 E CA -0.319 55.955 56.400 -0.209 0.000 0.762 199 E CB 1.645 31.263 29.700 -0.137 0.000 1.166 199 E HN 0.888 nan 8.360 nan 0.000 0.415 200 A N 2.834 125.558 122.820 -0.160 0.000 2.355 200 A HA 0.614 4.934 4.320 0.000 0.000 0.317 200 A C -0.569 176.966 177.584 -0.080 0.000 1.094 200 A CA -0.712 51.237 52.037 -0.146 0.000 0.764 200 A CB 1.553 20.437 19.000 -0.193 0.000 1.230 200 A HN 0.573 nan 8.150 nan 0.000 0.448 201 T N 0.004 114.526 114.554 -0.054 0.000 2.772 201 T HA 0.641 4.991 4.350 0.000 0.000 0.288 201 T C -0.751 173.975 174.700 0.043 0.000 0.994 201 T CA -0.374 61.719 62.100 -0.011 0.000 0.951 201 T CB 0.549 69.406 68.868 -0.018 0.000 0.933 201 T HN 0.763 nan 8.240 nan 0.000 0.447 202 H N 3.563 122.591 119.070 -0.070 0.000 2.966 202 H HA 0.197 4.753 4.556 0.000 0.000 0.347 202 H C 0.734 176.053 175.328 -0.014 0.000 1.048 202 H CA -0.871 55.141 56.048 -0.060 0.000 1.295 202 H CB 1.724 31.421 29.762 -0.107 0.000 1.744 202 H HN 0.615 nan 8.280 nan 0.000 0.513 203 K N 1.833 122.027 120.400 -0.344 0.000 2.270 203 K HA -0.228 4.092 4.320 0.000 0.000 0.208 203 K C 1.288 177.826 176.600 -0.102 0.000 1.041 203 K CA 2.266 58.418 56.287 -0.225 0.000 0.935 203 K CB -1.608 30.741 32.500 -0.253 0.000 0.731 203 K HN 0.630 nan 8.250 nan 0.000 0.482 204 T N -1.896 112.633 114.554 -0.042 0.000 3.155 204 T HA 0.055 4.405 4.350 0.000 0.000 0.264 204 T C 0.659 175.404 174.700 0.075 0.000 1.160 204 T CA 0.426 62.581 62.100 0.091 0.000 1.075 204 T CB -0.079 68.933 68.868 0.241 0.000 0.921 204 T HN 0.267 nan 8.240 nan 0.000 0.533 205 S N -0.897 114.831 115.700 0.046 0.000 2.586 205 S HA 0.333 4.803 4.470 0.000 0.000 0.296 205 S C 0.606 175.215 174.600 0.015 0.000 1.120 205 S CA -0.111 58.109 58.200 0.034 0.000 0.927 205 S CB 1.312 64.538 63.200 0.044 0.000 1.114 205 S HN 0.178 nan 8.310 nan 0.000 0.453 206 T N 2.700 117.257 114.554 0.005 0.000 2.821 206 T HA 0.103 4.453 4.350 0.000 0.000 0.267 206 T C 0.755 175.454 174.700 -0.003 0.000 1.046 206 T CA 1.585 63.683 62.100 -0.003 0.000 1.139 206 T CB -0.219 68.647 68.868 -0.004 0.000 0.871 206 T HN 0.630 nan 8.240 nan 0.000 0.454 207 S N 2.716 118.417 115.700 0.001 0.000 2.580 207 S HA 0.406 4.876 4.470 0.000 0.000 0.274 207 S C -2.559 172.038 174.600 -0.005 0.000 1.329 207 S CA -1.062 57.137 58.200 -0.003 0.000 1.036 207 S CB 1.127 64.326 63.200 -0.001 0.000 0.919 207 S HN 0.287 nan 8.310 nan 0.000 0.515 208 P HA 0.135 nan 4.420 nan 0.000 0.262 208 P C -0.774 176.511 177.300 -0.024 0.000 1.199 208 P CA 0.212 63.297 63.100 -0.025 0.000 0.763 208 P CB -0.005 31.676 31.700 -0.032 0.000 0.790 209 I N 4.567 125.120 120.570 -0.029 0.000 2.322 209 I HA 0.201 4.371 4.170 0.000 0.000 0.292 209 I C 0.662 176.749 176.117 -0.050 0.000 1.060 209 I CA -0.422 60.862 61.300 -0.026 0.000 1.309 209 I CB 0.411 38.398 38.000 -0.022 0.000 1.415 209 I HN 0.131 nan 8.210 nan 0.000 0.492 210 V N 4.172 124.063 119.914 -0.038 0.000 2.914 210 V HA 0.722 4.842 4.120 0.000 0.000 0.314 210 V C -0.812 175.267 176.094 -0.025 0.000 1.084 210 V CA -0.750 61.520 62.300 -0.049 0.000 0.963 210 V CB 2.427 34.224 31.823 -0.043 0.000 1.025 210 V HN 0.499 nan 8.190 nan 0.000 0.432 211 K N 2.225 122.612 120.400 -0.021 0.000 2.468 211 K HA 0.831 5.151 4.320 0.000 0.000 0.252 211 K C -0.745 175.900 176.600 0.075 0.000 0.932 211 K CA -0.187 56.113 56.287 0.021 0.000 0.794 211 K CB 2.150 34.659 32.500 0.015 0.000 1.241 211 K HN 1.276 nan 8.250 nan 0.000 0.428 212 S N 0.632 116.403 115.700 0.117 0.000 2.656 212 S HA 0.873 5.343 4.470 0.000 0.000 0.273 212 S C -1.044 173.725 174.600 0.280 0.000 1.168 212 S CA -0.954 57.347 58.200 0.168 0.000 0.817 212 S CB 1.486 64.713 63.200 0.046 0.000 1.146 212 S HN 0.540 nan 8.310 nan 0.000 0.475 213 F N -1.369 118.646 119.950 0.108 0.000 2.703 213 F HA 0.743 5.270 4.527 0.000 0.000 0.308 213 F C -2.020 173.853 175.800 0.122 0.000 1.126 213 F CA -0.974 57.086 58.000 0.100 0.000 0.959 213 F CB 0.771 39.839 39.000 0.112 0.000 1.297 213 F HN 0.511 nan 8.300 nan 0.000 0.441 214 N N 1.990 120.760 118.700 0.116 0.000 2.362 214 N HA 0.430 5.170 4.740 0.000 0.000 0.298 214 N C 0.483 176.117 175.510 0.207 0.000 1.048 214 N CA -0.853 52.189 53.050 -0.013 0.000 0.858 214 N CB 2.326 40.801 38.487 -0.020 0.000 1.218 214 N HN 0.736 nan 8.380 nan 0.000 0.488 215 R N 0.601 121.194 120.500 0.155 0.000 2.119 215 R HA -0.104 4.236 4.340 0.000 0.000 0.246 215 R C -0.057 176.351 176.300 0.180 0.000 1.146 215 R CA 1.042 57.286 56.100 0.240 0.000 0.962 215 R CB -0.275 30.047 30.300 0.036 0.000 0.863 215 R HN 0.588 nan 8.270 nan 0.000 0.442 216 N N 2.060 120.817 118.700 0.095 0.000 2.357 216 N HA -0.081 4.659 4.740 0.000 0.000 0.257 216 N C -0.134 175.430 175.510 0.090 0.000 1.250 216 N CA 0.806 53.898 53.050 0.071 0.000 0.862 216 N CB 0.690 39.199 38.487 0.035 0.000 1.066 216 N HN 0.350 nan 8.380 nan 0.000 0.468 217 E N 0.000 120.245 120.200 0.074 0.000 2.725 217 E HA 0.000 4.350 4.350 0.000 0.000 0.291 217 E CA 0.000 56.440 56.400 0.067 0.000 0.976 217 E CB 0.000 29.745 29.700 0.074 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440