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 3hye_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.687 174.700 -0.022 0.000 1.109 1 T CA 0.000 62.088 62.100 -0.021 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 T N 3.401 117.945 114.554 -0.017 0.000 2.890 2 T HA 0.731 5.081 4.350 0.000 0.000 0.295 2 T C -0.380 174.324 174.700 0.006 0.000 0.993 2 T CA -0.681 61.414 62.100 -0.009 0.000 0.979 2 T CB 0.326 69.182 68.868 -0.020 0.000 0.967 2 T HN 0.684 nan 8.240 nan 0.000 0.441 3 I N 0.944 121.528 120.570 0.023 0.000 2.647 3 I HA 0.949 5.119 4.170 0.000 0.000 0.295 3 I C -0.627 175.524 176.117 0.056 0.000 1.078 3 I CA -1.455 59.870 61.300 0.041 0.000 1.048 3 I CB 2.127 40.159 38.000 0.053 0.000 1.239 3 I HN 0.462 nan 8.210 nan 0.000 0.421 4 V N 1.244 121.198 119.914 0.068 0.000 3.159 4 V HA 1.052 5.172 4.120 0.000 0.000 0.308 4 V C -0.400 175.752 176.094 0.097 0.000 1.190 4 V CA -0.320 62.032 62.300 0.087 0.000 1.037 4 V CB 1.597 33.477 31.823 0.096 0.000 1.060 4 V HN 1.163 nan 8.190 nan 0.000 0.437 5 G N 0.424 109.292 108.800 0.113 0.000 2.662 5 G HA2 0.682 4.642 3.960 0.000 0.000 0.302 5 G HA3 0.682 4.642 3.960 0.000 0.000 0.302 5 G C -1.648 173.349 174.900 0.162 0.000 1.389 5 G CA -0.683 44.487 45.100 0.117 0.000 0.998 5 G HN 1.274 nan 8.290 nan 0.000 0.502 6 V N 2.650 122.680 119.914 0.192 0.000 2.612 6 V HA 0.417 4.537 4.120 0.000 0.000 0.301 6 V C -0.373 175.904 176.094 0.305 0.000 1.059 6 V CA -1.228 61.246 62.300 0.290 0.000 0.886 6 V CB 1.902 33.909 31.823 0.307 0.000 1.007 6 V HN 0.664 nan 8.190 nan 0.000 0.426 7 K N 4.117 124.725 120.400 0.346 0.000 2.218 7 K HA 0.618 4.938 4.320 0.000 0.000 0.276 7 K C -0.705 176.093 176.600 0.329 0.000 1.022 7 K CA -0.049 56.390 56.287 0.254 0.000 0.946 7 K CB 1.556 34.248 32.500 0.320 0.000 1.000 7 K HN 0.643 nan 8.250 nan 0.000 0.468 8 F N -0.992 119.029 119.950 0.117 0.000 2.640 8 F HA 0.273 4.800 4.527 0.000 0.000 0.324 8 F C 0.189 176.004 175.800 0.025 0.000 1.077 8 F CA -1.722 56.307 58.000 0.049 0.000 0.965 8 F CB 0.034 39.041 39.000 0.013 0.000 1.351 8 F HN 0.469 nan 8.300 nan 0.000 0.487 9 N N -0.268 118.559 118.700 0.212 0.000 2.765 9 N HA -0.048 4.692 4.740 0.000 0.000 0.315 9 N C -2.498 172.995 175.510 -0.027 0.000 1.194 9 N CA -0.557 52.540 53.050 0.078 0.000 1.147 9 N CB -1.390 37.159 38.487 0.104 0.000 1.389 9 N HN 0.438 nan 8.380 nan 0.000 0.551 10 P HA 0.024 nan 4.420 nan 0.000 0.218 10 P C 0.560 177.913 177.300 0.089 0.000 1.473 10 P CA 0.397 63.545 63.100 0.079 0.000 0.957 10 P CB -0.263 31.477 31.700 0.067 0.000 1.772 11 G N -0.994 107.099 108.800 -1.178 0.000 3.257 11 G HA2 0.637 4.597 3.960 0.000 0.000 0.205 11 G HA3 0.637 4.597 3.960 0.000 0.000 0.205 11 G C -1.289 172.989 174.900 -1.037 0.000 1.234 11 G CA -0.439 44.023 45.100 -1.064 0.000 0.918 11 G HN 0.189 nan 8.290 nan 0.000 0.602 12 V N -1.331 118.301 119.914 -0.469 0.000 3.048 12 V HA 0.718 4.838 4.120 0.000 0.000 0.303 12 V C -1.470 174.737 176.094 0.188 0.000 1.214 12 V CA -0.672 61.584 62.300 -0.073 0.000 0.984 12 V CB 1.882 33.670 31.823 -0.058 0.000 1.054 12 V HN 1.105 nan 8.190 nan 0.000 0.430 13 V N 7.352 127.405 119.914 0.232 0.000 2.789 13 V HA 0.777 4.897 4.120 0.000 0.000 0.311 13 V C -0.747 175.410 176.094 0.105 0.000 1.073 13 V CA -0.342 62.053 62.300 0.158 0.000 0.921 13 V CB 1.823 33.727 31.823 0.134 0.000 1.009 13 V HN 1.031 nan 8.190 nan 0.000 0.426 14 I N 4.065 124.674 120.570 0.065 0.000 2.785 14 I HA 1.050 5.220 4.170 0.000 0.000 0.302 14 I C -0.465 175.676 176.117 0.040 0.000 1.069 14 I CA -0.706 60.639 61.300 0.075 0.000 1.045 14 I CB 2.059 40.125 38.000 0.110 0.000 1.236 14 I HN 0.867 nan 8.210 nan 0.000 0.429 15 A N 3.397 126.244 122.820 0.046 0.000 2.593 15 A HA 1.033 5.353 4.320 0.000 0.000 0.290 15 A C -1.160 176.446 177.584 0.036 0.000 1.126 15 A CA -0.253 51.798 52.037 0.024 0.000 0.695 15 A CB 1.762 20.763 19.000 0.001 0.000 1.290 15 A HN 1.676 nan 8.150 nan 0.000 0.414 16 A N 0.425 123.260 122.820 0.024 0.000 2.608 16 A HA 0.675 4.995 4.320 0.000 0.000 0.292 16 A C -1.143 176.439 177.584 -0.004 0.000 1.066 16 A CA -0.063 51.984 52.037 0.016 0.000 0.676 16 A CB 0.819 19.834 19.000 0.026 0.000 1.277 16 A HN 1.184 nan 8.150 nan 0.000 0.413 17 D N -0.485 119.902 120.400 -0.022 0.000 2.451 17 D HA 0.376 5.016 4.640 0.000 0.000 0.259 17 D C 0.617 176.900 176.300 -0.028 0.000 1.201 17 D CA 0.570 54.541 54.000 -0.048 0.000 1.028 17 D CB 0.991 41.745 40.800 -0.076 0.000 1.095 17 D HN 0.719 nan 8.370 nan 0.000 0.539 18 T N -3.600 110.932 114.554 -0.036 0.000 3.200 18 T HA 0.169 4.519 4.350 0.000 0.000 0.284 18 T C 0.651 175.344 174.700 -0.012 0.000 1.009 18 T CA -0.709 61.383 62.100 -0.014 0.000 0.907 18 T CB 0.010 68.873 68.868 -0.009 0.000 1.120 18 T HN 0.451 nan 8.240 nan 0.000 0.534 19 R N 1.110 121.598 120.500 -0.021 0.000 2.349 19 R HA 0.594 4.934 4.340 0.000 0.000 0.299 19 R C -0.925 175.374 176.300 -0.001 0.000 1.027 19 R CA -0.266 55.825 56.100 -0.014 0.000 0.958 19 R CB 0.892 31.177 30.300 -0.024 0.000 1.047 19 R HN 0.168 nan 8.270 nan 0.000 0.468 20 S N 2.388 118.091 115.700 0.006 0.000 2.519 20 S HA 0.401 4.871 4.470 0.000 0.000 0.309 20 S C -0.884 173.722 174.600 0.010 0.000 1.100 20 S CA -0.564 57.644 58.200 0.013 0.000 1.059 20 S CB 1.265 64.477 63.200 0.020 0.000 1.008 20 S HN 0.728 nan 8.310 nan 0.000 0.478 21 T N 2.120 116.680 114.554 0.009 0.000 2.932 21 T HA 0.615 4.965 4.350 0.000 0.000 0.289 21 T C -1.118 173.587 174.700 0.009 0.000 1.039 21 T CA -0.878 61.227 62.100 0.007 0.000 1.024 21 T CB 1.517 70.387 68.868 0.004 0.000 1.090 21 T HN 0.589 nan 8.240 nan 0.000 0.496 22 Q N 1.622 121.427 119.800 0.008 0.000 2.558 22 Q HA 0.509 4.849 4.340 0.000 0.000 0.252 22 Q C 0.753 176.757 176.000 0.007 0.000 1.015 22 Q CA -0.729 55.079 55.803 0.008 0.000 0.720 22 Q CB 1.207 29.950 28.738 0.008 0.000 1.215 22 Q HN 1.323 nan 8.270 nan 0.000 0.500 23 G N 3.873 112.677 108.800 0.006 0.000 2.556 23 G HA2 -0.286 3.674 3.960 0.000 0.000 0.283 23 G HA3 -0.286 3.674 3.960 0.000 0.000 0.283 23 G C -1.733 173.170 174.900 0.005 0.000 1.177 23 G CA 0.040 45.143 45.100 0.005 0.000 0.978 23 G HN 0.546 nan 8.290 nan 0.000 0.554 24 P HA 0.352 nan 4.420 nan 0.000 0.255 24 P C 0.213 177.517 177.300 0.008 0.000 1.248 24 P CA 0.245 63.349 63.100 0.007 0.000 0.807 24 P CB 0.168 31.873 31.700 0.007 0.000 1.150 25 I N 0.262 120.836 120.570 0.007 0.000 2.392 25 I HA 0.089 4.259 4.170 0.000 0.000 0.295 25 I C 0.332 176.453 176.117 0.008 0.000 0.985 25 I CA -0.896 60.408 61.300 0.007 0.000 1.221 25 I CB 1.952 39.956 38.000 0.007 0.000 1.366 25 I HN -0.339 nan 8.210 nan 0.000 0.467 26 V N 6.909 126.828 119.914 0.008 0.000 2.387 26 V HA 0.208 4.328 4.120 0.000 0.000 0.260 26 V C 1.170 177.270 176.094 0.009 0.000 1.054 26 V CA 0.128 62.433 62.300 0.008 0.000 0.967 26 V CB 0.293 32.121 31.823 0.008 0.000 1.036 26 V HN 1.002 nan 8.190 nan 0.000 0.481 27 A N 3.753 126.579 122.820 0.010 0.000 1.929 27 A HA 0.014 4.334 4.320 0.000 0.000 0.216 27 A C 0.973 178.565 177.584 0.014 0.000 1.176 27 A CA 1.037 53.081 52.037 0.012 0.000 0.628 27 A CB 0.019 19.026 19.000 0.013 0.000 0.816 27 A HN 0.706 nan 8.150 nan 0.000 0.444 28 D N -1.619 118.790 120.400 0.014 0.000 2.788 28 D HA 0.366 5.006 4.640 0.000 0.000 0.247 28 D C 0.044 176.351 176.300 0.012 0.000 1.236 28 D CA -0.402 53.608 54.000 0.016 0.000 0.898 28 D CB 1.316 42.129 40.800 0.022 0.000 1.401 28 D HN 0.070 nan 8.370 nan 0.000 0.549 29 K N 1.788 122.195 120.400 0.012 0.000 2.426 29 K HA 0.136 4.456 4.320 0.000 0.000 0.193 29 K C 0.622 177.225 176.600 0.004 0.000 1.028 29 K CA 0.175 56.466 56.287 0.006 0.000 1.047 29 K CB 0.369 32.874 32.500 0.009 0.000 0.821 29 K HN 0.278 nan 8.250 nan 0.000 0.513 30 N N 1.060 119.768 118.700 0.012 0.000 2.636 30 N HA 0.056 4.796 4.740 0.000 0.000 0.287 30 N C -0.532 174.995 175.510 0.027 0.000 1.817 30 N CA -0.452 52.607 53.050 0.015 0.000 0.842 30 N CB 0.455 38.952 38.487 0.017 0.000 1.353 30 N HN 0.159 nan 8.380 nan 0.000 0.500 31 C N -0.100 119.216 119.300 0.027 0.000 2.563 31 C HA 0.826 5.286 4.460 0.000 0.000 0.358 31 C C 0.940 175.957 174.990 0.045 0.000 1.336 31 C CA -0.540 58.501 59.018 0.039 0.000 2.454 31 C CB 0.223 27.985 27.740 0.038 0.000 2.448 31 C HN 0.427 nan 8.230 nan 0.000 0.670 32 A N 1.248 124.102 122.820 0.056 0.000 2.285 32 A HA 0.553 4.873 4.320 0.000 0.000 0.310 32 A C 0.555 178.114 177.584 -0.042 0.000 1.266 32 A CA -0.647 51.425 52.037 0.057 0.000 0.832 32 A CB 0.306 19.376 19.000 0.117 0.000 1.163 32 A HN 0.951 nan 8.150 nan 0.000 0.499 33 K N 1.458 121.818 120.400 -0.066 0.000 2.393 33 K HA 0.151 4.471 4.320 0.000 0.000 0.193 33 K C -0.439 175.943 176.600 -0.362 0.000 1.026 33 K CA 0.067 56.249 56.287 -0.175 0.000 1.064 33 K CB 0.083 32.562 32.500 -0.035 0.000 0.833 33 K HN 0.457 nan 8.250 nan 0.000 0.521 34 L N 2.442 123.553 121.223 -0.187 0.000 2.260 34 L HA 0.157 4.497 4.340 0.000 0.000 0.289 34 L C -0.175 176.599 176.870 -0.159 0.000 1.057 34 L CA 0.048 54.872 54.840 -0.026 0.000 0.811 34 L CB 0.236 42.483 42.059 0.314 0.000 1.184 34 L HN 0.115 nan 8.230 nan 0.000 0.429 35 H N 3.188 122.329 119.070 0.117 0.000 2.573 35 H HA 0.459 5.015 4.556 0.000 0.000 0.351 35 H C -0.404 174.708 175.328 -0.360 0.000 1.163 35 H CA -0.782 55.204 56.048 -0.102 0.000 1.205 35 H CB 1.958 31.666 29.762 -0.091 0.000 1.605 35 H HN 0.421 nan 8.280 nan 0.000 0.525 36 R N 2.276 122.389 120.500 -0.645 0.000 2.346 36 R HA 0.261 4.601 4.340 0.000 0.000 0.311 36 R C 0.450 176.411 176.300 -0.566 0.000 0.983 36 R CA -0.388 54.981 56.100 -1.217 0.000 0.880 36 R CB 0.542 29.901 30.300 -1.569 0.000 1.100 36 R HN 0.550 nan 8.270 nan 0.000 0.453 37 I N 1.299 121.608 120.570 -0.435 0.000 2.556 37 I HA 0.005 4.175 4.170 0.000 0.000 0.251 37 I C 0.774 176.766 176.117 -0.209 0.000 1.105 37 I CA 0.747 61.909 61.300 -0.229 0.000 1.436 37 I CB -0.094 37.833 38.000 -0.121 0.000 1.139 37 I HN 0.660 nan 8.210 nan 0.000 0.438 38 S N -0.764 114.807 115.700 -0.216 0.000 2.671 38 S HA 0.439 4.909 4.470 0.000 0.000 0.277 38 S C -2.362 172.169 174.600 -0.116 0.000 1.165 38 S CA -1.038 57.088 58.200 -0.123 0.000 0.822 38 S CB 1.623 64.802 63.200 -0.034 0.000 1.150 38 S HN -0.255 nan 8.310 nan 0.000 0.479 39 P HA -0.068 nan 4.420 nan 0.000 0.216 39 P C 0.398 177.881 177.300 0.305 0.000 1.154 39 P CA 1.570 64.745 63.100 0.124 0.000 0.865 39 P CB 0.007 31.774 31.700 0.111 0.000 0.789 40 K N -1.457 119.081 120.400 0.229 0.000 2.514 40 K HA 0.290 4.610 4.320 0.000 0.000 0.207 40 K C -0.070 176.715 176.600 0.309 0.000 1.035 40 K CA -0.080 56.385 56.287 0.296 0.000 1.113 40 K CB 0.436 33.048 32.500 0.186 0.000 0.846 40 K HN 0.160 nan 8.250 nan 0.000 0.491 41 I N 1.052 121.781 120.570 0.266 0.000 2.493 41 I HA 0.277 4.447 4.170 0.000 0.000 0.279 41 I C -1.152 175.057 176.117 0.153 0.000 1.045 41 I CA -0.769 60.658 61.300 0.212 0.000 1.106 41 I CB 0.801 38.858 38.000 0.095 0.000 1.216 41 I HN -0.031 nan 8.210 nan 0.000 0.459 42 W N 5.233 126.566 121.300 0.056 0.000 2.578 42 W HA 0.679 5.340 4.660 0.000 0.000 0.353 42 W C -0.214 176.347 176.519 0.070 0.000 1.088 42 W CA -0.629 56.746 57.345 0.050 0.000 1.235 42 W CB 1.434 30.919 29.460 0.041 0.000 1.362 42 W HN 0.300 nan 8.180 nan 0.000 0.592 43 C N 2.011 121.476 119.300 0.275 0.000 2.626 43 C HA 0.892 5.352 4.460 0.000 0.000 0.310 43 C C -0.347 174.772 174.990 0.214 0.000 1.191 43 C CA -0.529 58.620 59.018 0.218 0.000 1.517 43 C CB -0.041 27.798 27.740 0.165 0.000 2.102 43 C HN 0.704 nan 8.230 nan 0.000 0.479 44 A N 3.225 126.151 122.820 0.177 0.000 2.304 44 A HA 0.838 5.158 4.320 0.000 0.000 0.323 44 A C 0.004 177.677 177.584 0.148 0.000 1.195 44 A CA -0.049 52.064 52.037 0.126 0.000 0.826 44 A CB 0.803 19.869 19.000 0.110 0.000 1.184 44 A HN 1.402 nan 8.150 nan 0.000 0.496 45 G N 0.364 109.252 108.800 0.146 0.000 2.452 45 G HA2 0.746 4.706 3.960 0.000 0.000 0.324 45 G HA3 0.746 4.706 3.960 0.000 0.000 0.324 45 G C -0.460 174.522 174.900 0.136 0.000 1.214 45 G CA 0.136 45.346 45.100 0.183 0.000 0.947 45 G HN 1.445 nan 8.290 nan 0.000 0.478 46 A N 0.375 123.280 122.820 0.143 0.000 2.479 46 A HA 1.055 5.375 4.320 0.000 0.000 0.296 46 A C 0.619 178.306 177.584 0.173 0.000 1.121 46 A CA 0.353 52.453 52.037 0.106 0.000 0.743 46 A CB 1.370 20.398 19.000 0.046 0.000 1.323 46 A HN 2.613 nan 8.150 nan 0.000 0.415 47 G N -0.561 108.298 108.800 0.098 0.000 2.513 47 G HA2 0.023 3.983 3.960 0.000 0.000 0.227 47 G HA3 0.023 3.983 3.960 0.000 0.000 0.227 47 G C -0.008 174.959 174.900 0.112 0.000 1.176 47 G CA -0.063 45.129 45.100 0.154 0.000 0.967 47 G HN 1.533 nan 8.290 nan 0.000 0.587 48 T N 2.214 116.841 114.554 0.122 0.000 2.743 48 T HA 0.517 4.867 4.350 0.000 0.000 0.290 48 T C 1.720 176.453 174.700 0.054 0.000 0.908 48 T CA 1.049 63.189 62.100 0.066 0.000 1.092 48 T CB 1.021 69.917 68.868 0.046 0.000 0.882 48 T HN 1.625 nan 8.240 nan 0.000 0.531 49 A N 4.080 126.931 122.820 0.052 0.000 1.903 49 A HA -0.125 4.195 4.320 0.000 0.000 0.219 49 A C 2.559 180.161 177.584 0.030 0.000 1.191 49 A CA 2.028 54.100 52.037 0.059 0.000 0.638 49 A CB -1.044 17.989 19.000 0.056 0.000 0.823 49 A HN 0.901 nan 8.150 nan 0.000 0.451 50 A N -0.663 122.162 122.820 0.009 0.000 1.972 50 A HA -0.167 4.153 4.320 0.000 0.000 0.219 50 A C 1.774 179.333 177.584 -0.043 0.000 1.169 50 A CA 1.935 53.962 52.037 -0.017 0.000 0.635 50 A CB -0.490 18.498 19.000 -0.019 0.000 0.810 50 A HN 0.503 nan 8.150 nan 0.000 0.446 51 D N -0.515 119.864 120.400 -0.034 0.000 2.103 51 D HA -0.098 4.542 4.640 0.000 0.000 0.199 51 D C 2.433 178.691 176.300 -0.070 0.000 0.978 51 D CA 2.169 56.135 54.000 -0.056 0.000 0.829 51 D CB -0.727 40.045 40.800 -0.046 0.000 0.981 51 D HN 0.592 nan 8.370 nan 0.000 0.464 52 T N -0.762 113.770 114.554 -0.036 0.000 2.788 52 T HA -0.192 4.158 4.350 0.000 0.000 0.268 52 T C 1.869 176.418 174.700 -0.250 0.000 1.044 52 T CA 1.533 63.602 62.100 -0.052 0.000 1.139 52 T CB -0.119 68.807 68.868 0.096 0.000 0.867 52 T HN -0.035 nan 8.240 nan 0.000 0.454 53 E N 2.091 122.138 120.200 -0.254 0.000 2.046 53 E HA 0.127 4.477 4.350 0.000 0.000 0.190 53 E C 2.369 178.802 176.600 -0.278 0.000 0.982 53 E CA 1.369 57.532 56.400 -0.395 0.000 0.800 53 E CB -0.916 28.685 29.700 -0.164 0.000 0.756 53 E HN 0.589 nan 8.360 nan 0.000 0.449 54 A N 0.224 122.938 122.820 -0.175 0.000 1.898 54 A HA -0.108 4.212 4.320 0.000 0.000 0.216 54 A C 2.528 180.011 177.584 -0.169 0.000 1.181 54 A CA 1.542 53.491 52.037 -0.147 0.000 0.620 54 A CB -0.906 18.027 19.000 -0.111 0.000 0.819 54 A HN 0.246 nan 8.150 nan 0.000 0.442 55 V N -0.741 119.076 119.914 -0.162 0.000 2.427 55 V HA -0.159 3.961 4.120 0.000 0.000 0.248 55 V C 2.646 178.627 176.094 -0.188 0.000 1.051 55 V CA 2.623 64.824 62.300 -0.165 0.000 1.048 55 V CB -0.542 31.233 31.823 -0.081 0.000 0.666 55 V HN 0.608 nan 8.190 nan 0.000 0.456 56 T N -0.677 113.749 114.554 -0.213 0.000 2.821 56 T HA -0.181 4.169 4.350 0.000 0.000 0.267 56 T C 1.788 176.366 174.700 -0.204 0.000 1.046 56 T CA 1.659 63.630 62.100 -0.215 0.000 1.139 56 T CB -0.080 68.584 68.868 -0.339 0.000 0.871 56 T HN 0.586 nan 8.240 nan 0.000 0.454 57 Q N -0.118 119.555 119.800 -0.211 0.000 2.187 57 Q HA 0.071 4.411 4.340 0.000 0.000 0.199 57 Q C 2.212 178.121 176.000 -0.153 0.000 0.957 57 Q CA 0.649 56.350 55.803 -0.171 0.000 0.857 57 Q CB -0.152 28.494 28.738 -0.152 0.000 0.929 57 Q HN 0.315 nan 8.270 nan 0.000 0.453 58 L N 0.570 121.688 121.223 -0.174 0.000 2.005 58 L HA -0.152 4.188 4.340 0.000 0.000 0.207 58 L C 1.862 178.627 176.870 -0.176 0.000 1.072 58 L CA 1.614 56.345 54.840 -0.182 0.000 0.744 58 L CB -0.355 41.550 42.059 -0.256 0.000 0.895 58 L HN 0.102 nan 8.230 nan 0.000 0.433 59 I N 0.263 120.717 120.570 -0.194 0.000 2.394 59 I HA -0.126 4.044 4.170 0.000 0.000 0.251 59 I C 2.516 178.559 176.117 -0.123 0.000 1.136 59 I CA 1.381 62.586 61.300 -0.158 0.000 1.425 59 I CB -1.494 36.417 38.000 -0.148 0.000 1.079 59 I HN 0.335 nan 8.210 nan 0.000 0.425 60 G N -1.034 107.690 108.800 -0.128 0.000 2.418 60 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 60 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 60 G C 1.834 176.680 174.900 -0.091 0.000 1.158 60 G CA 1.091 46.122 45.100 -0.116 0.000 0.771 60 G HN 0.433 nan 8.290 nan 0.000 0.545 61 S N 0.798 116.444 115.700 -0.091 0.000 2.356 61 S HA -0.142 4.328 4.470 0.000 0.000 0.223 61 S C 2.317 176.889 174.600 -0.047 0.000 1.032 61 S CA 1.619 59.779 58.200 -0.066 0.000 1.005 61 S CB -0.393 62.765 63.200 -0.070 0.000 0.867 61 S HN 0.388 nan 8.310 nan 0.000 0.449 62 N N 1.352 120.016 118.700 -0.060 0.000 2.244 62 N HA -0.003 4.737 4.740 0.000 0.000 0.183 62 N C 1.756 177.258 175.510 -0.013 0.000 1.016 62 N CA 1.004 54.029 53.050 -0.041 0.000 0.866 62 N CB -0.395 38.051 38.487 -0.069 0.000 0.980 62 N HN 0.395 nan 8.380 nan 0.000 0.430 63 I N 1.598 122.147 120.570 -0.035 0.000 2.252 63 I HA -0.195 3.975 4.170 0.000 0.000 0.245 63 I C 2.409 178.553 176.117 0.045 0.000 1.102 63 I CA 0.979 62.273 61.300 -0.010 0.000 1.385 63 I CB -0.774 37.199 38.000 -0.044 0.000 1.064 63 I HN 0.270 nan 8.210 nan 0.000 0.414 64 E N 1.215 121.422 120.200 0.013 0.000 2.051 64 E HA -0.216 4.134 4.350 0.000 0.000 0.192 64 E C 2.436 179.065 176.600 0.048 0.000 0.991 64 E CA 1.157 57.570 56.400 0.021 0.000 0.799 64 E CB -0.066 29.631 29.700 -0.006 0.000 0.748 64 E HN 0.409 nan 8.360 nan 0.000 0.449 65 L N 0.469 121.720 121.223 0.046 0.000 2.083 65 L HA -0.209 4.131 4.340 0.000 0.000 0.209 65 L C 2.892 179.825 176.870 0.104 0.000 1.083 65 L CA 1.392 56.270 54.840 0.062 0.000 0.752 65 L CB -0.717 41.366 42.059 0.039 0.000 0.899 65 L HN 0.396 nan 8.230 nan 0.000 0.433 66 H N -0.825 118.247 119.070 0.004 0.000 2.357 66 H HA -0.158 4.398 4.556 0.000 0.000 0.301 66 H C 2.458 177.825 175.328 0.064 0.000 1.082 66 H CA 1.692 57.743 56.048 0.006 0.000 1.342 66 H CB 0.370 30.111 29.762 -0.034 0.000 1.389 66 H HN 0.227 nan 8.280 nan 0.000 0.511 67 S N -0.049 115.728 115.700 0.127 0.000 2.368 67 S HA -0.106 4.364 4.470 0.000 0.000 0.225 67 S C 2.197 176.817 174.600 0.033 0.000 1.030 67 S CA 0.912 59.156 58.200 0.073 0.000 0.999 67 S CB -0.190 63.057 63.200 0.077 0.000 0.844 67 S HN 0.246 nan 8.310 nan 0.000 0.459 68 L N 0.441 121.693 121.223 0.047 0.000 2.093 68 L HA 0.054 4.394 4.340 0.000 0.000 0.208 68 L C 2.105 178.997 176.870 0.037 0.000 1.085 68 L CA 1.692 56.553 54.840 0.036 0.000 0.755 68 L CB -1.545 40.539 42.059 0.042 0.000 0.904 68 L HN 0.495 nan 8.230 nan 0.000 0.435 69 Y N 0.499 120.747 120.300 -0.088 0.000 2.242 69 Y HA -0.203 4.348 4.550 0.000 0.000 0.291 69 Y C 2.522 178.337 175.900 -0.143 0.000 1.137 69 Y CA 1.860 59.895 58.100 -0.109 0.000 1.181 69 Y CB -0.125 38.261 38.460 -0.122 0.000 0.989 69 Y HN 0.339 nan 8.280 nan 0.000 0.527 70 T N -4.280 110.293 114.554 0.032 0.000 3.060 70 T HA 0.131 4.481 4.350 0.000 0.000 0.249 70 T C 0.943 175.620 174.700 -0.038 0.000 1.079 70 T CA 0.533 62.613 62.100 -0.032 0.000 1.013 70 T CB -0.393 68.387 68.868 -0.148 0.000 0.975 70 T HN 0.208 nan 8.240 nan 0.000 0.518 71 S N 0.744 116.425 115.700 -0.032 0.000 3.587 71 S HA -0.155 4.315 4.470 0.000 0.000 0.337 71 S C 0.161 174.760 174.600 -0.001 0.000 1.119 71 S CA 0.568 58.756 58.200 -0.020 0.000 0.976 71 S CB -1.276 61.904 63.200 -0.033 0.000 0.922 71 S HN 0.766 nan 8.310 nan 0.000 0.503 72 R N 0.350 120.855 120.500 0.010 0.000 2.854 72 R HA 0.437 4.777 4.340 0.000 0.000 0.271 72 R C -0.548 175.783 176.300 0.051 0.000 0.994 72 R CA -1.047 55.072 56.100 0.031 0.000 0.945 72 R CB 0.811 31.134 30.300 0.038 0.000 1.194 72 R HN 0.080 nan 8.270 nan 0.000 0.476 73 E N 2.201 122.435 120.200 0.057 0.000 2.392 73 E HA 0.133 4.483 4.350 0.000 0.000 0.264 73 E C -2.167 174.482 176.600 0.081 0.000 1.024 73 E CA -1.663 54.776 56.400 0.065 0.000 0.903 73 E CB 0.387 30.126 29.700 0.065 0.000 0.963 73 E HN 0.233 nan 8.360 nan 0.000 0.432 74 P HA 0.110 nan 4.420 nan 0.000 0.271 74 P C -0.389 176.949 177.300 0.064 0.000 1.216 74 P CA 0.193 63.342 63.100 0.081 0.000 0.776 74 P CB 0.623 32.357 31.700 0.056 0.000 0.881 75 R N 1.530 122.054 120.500 0.039 0.000 2.532 75 R HA 0.290 4.630 4.340 0.000 0.000 0.295 75 R C 1.046 177.334 176.300 -0.020 0.000 0.968 75 R CA -0.870 55.237 56.100 0.012 0.000 0.916 75 R CB 1.099 31.392 30.300 -0.011 0.000 1.124 75 R HN 0.164 nan 8.270 nan 0.000 0.463 76 V N 2.110 122.012 119.914 -0.020 0.000 2.407 76 V HA -0.225 3.895 4.120 0.000 0.000 0.248 76 V C 2.274 178.357 176.094 -0.019 0.000 1.055 76 V CA 2.069 64.389 62.300 0.032 0.000 1.049 76 V CB -0.553 31.349 31.823 0.132 0.000 0.662 76 V HN 0.776 nan 8.190 nan 0.000 0.455 77 V N -2.391 117.448 119.914 -0.124 0.000 2.720 77 V HA -0.158 3.962 4.120 0.000 0.000 0.256 77 V C 2.158 178.145 176.094 -0.178 0.000 1.082 77 V CA 2.113 64.297 62.300 -0.195 0.000 1.101 77 V CB -0.807 30.904 31.823 -0.187 0.000 0.693 77 V HN 0.463 nan 8.190 nan 0.000 0.479 78 S N 1.031 116.648 115.700 -0.138 0.000 2.362 78 S HA 0.141 4.611 4.470 0.000 0.000 0.221 78 S C 2.299 176.808 174.600 -0.152 0.000 1.032 78 S CA 1.313 59.414 58.200 -0.165 0.000 0.973 78 S CB -0.453 62.631 63.200 -0.194 0.000 0.849 78 S HN 0.851 nan 8.310 nan 0.000 0.465 79 A N 1.332 124.087 122.820 -0.108 0.000 1.933 79 A HA -0.059 4.261 4.320 0.000 0.000 0.218 79 A C 2.103 179.636 177.584 -0.086 0.000 1.175 79 A CA 1.272 53.258 52.037 -0.084 0.000 0.628 79 A CB -0.674 18.304 19.000 -0.037 0.000 0.814 79 A HN 0.409 nan 8.150 nan 0.000 0.444 80 L N -0.701 120.454 121.223 -0.112 0.000 2.017 80 L HA -0.163 4.177 4.340 0.000 0.000 0.208 80 L C 2.517 179.291 176.870 -0.160 0.000 1.073 80 L CA 2.588 57.330 54.840 -0.163 0.000 0.745 80 L CB -0.586 41.255 42.059 -0.364 0.000 0.894 80 L HN 0.480 nan 8.230 nan 0.000 0.432 81 Q N -1.053 118.645 119.800 -0.171 0.000 2.079 81 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 81 Q C 2.123 178.066 176.000 -0.096 0.000 0.974 81 Q CA 2.075 57.792 55.803 -0.143 0.000 0.840 81 Q CB -0.159 28.488 28.738 -0.150 0.000 0.898 81 Q HN 0.543 nan 8.270 nan 0.000 0.430 82 M N -0.846 118.695 119.600 -0.097 0.000 2.200 82 M HA -0.104 4.376 4.480 0.000 0.000 0.265 82 M C 1.840 178.130 176.300 -0.018 0.000 1.066 82 M CA 1.062 56.321 55.300 -0.069 0.000 1.127 82 M CB -0.107 32.429 32.600 -0.106 0.000 1.379 82 M HN 0.211 nan 8.290 nan 0.000 0.420 83 L N 0.460 121.665 121.223 -0.030 0.000 2.005 83 L HA -0.212 4.128 4.340 0.000 0.000 0.207 83 L C 2.584 179.491 176.870 0.062 0.000 1.072 83 L CA 1.515 56.362 54.840 0.011 0.000 0.744 83 L CB -0.693 41.358 42.059 -0.013 0.000 0.895 83 L HN 0.319 nan 8.230 nan 0.000 0.433 84 K N -0.061 120.349 120.400 0.017 0.000 2.097 84 K HA -0.208 4.112 4.320 0.000 0.000 0.206 84 K C 1.907 178.561 176.600 0.090 0.000 1.049 84 K CA 1.454 57.763 56.287 0.036 0.000 0.933 84 K CB -0.328 32.156 32.500 -0.025 0.000 0.717 84 K HN 0.325 nan 8.250 nan 0.000 0.442 85 Q N -0.436 119.403 119.800 0.064 0.000 2.230 85 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 85 Q C 1.947 178.047 176.000 0.167 0.000 0.963 85 Q CA 1.505 57.363 55.803 0.092 0.000 0.866 85 Q CB -0.182 28.572 28.738 0.027 0.000 0.931 85 Q HN 0.585 nan 8.270 nan 0.000 0.452 86 H N 0.800 119.917 119.070 0.078 0.000 2.333 86 H HA 0.002 4.558 4.556 0.000 0.000 0.302 86 H C 1.821 177.262 175.328 0.189 0.000 1.075 86 H CA 1.265 57.388 56.048 0.125 0.000 1.348 86 H CB -0.036 29.769 29.762 0.072 0.000 1.393 86 H HN 0.075 nan 8.280 nan 0.000 0.509 87 L N -0.826 120.475 121.223 0.130 0.000 2.093 87 L HA -0.131 4.209 4.340 0.000 0.000 0.208 87 L C 2.167 179.048 176.870 0.017 0.000 1.085 87 L CA 1.125 55.986 54.840 0.035 0.000 0.755 87 L CB -0.481 41.587 42.059 0.016 0.000 0.904 87 L HN 0.280 nan 8.230 nan 0.000 0.435 88 F N 1.202 121.132 119.950 -0.034 0.000 2.134 88 F HA -0.257 4.270 4.527 0.000 0.000 0.299 88 F C 2.629 178.384 175.800 -0.075 0.000 1.097 88 F CA 1.801 59.777 58.000 -0.040 0.000 1.264 88 F CB -0.156 38.823 39.000 -0.035 0.000 1.001 88 F HN -0.109 nan 8.300 nan 0.000 0.479 89 K N -0.818 119.553 120.400 -0.048 0.000 2.103 89 K HA -0.244 4.076 4.320 0.000 0.000 0.207 89 K C 1.307 177.625 176.600 -0.469 0.000 1.048 89 K CA 1.769 57.910 56.287 -0.243 0.000 0.930 89 K CB -0.500 31.856 32.500 -0.240 0.000 0.716 89 K HN 0.389 nan 8.250 nan 0.000 0.444 90 Y N 2.018 122.166 120.300 -0.253 0.000 2.495 90 Y HA 0.083 4.633 4.550 0.000 0.000 0.293 90 Y C 0.199 175.967 175.900 -0.219 0.000 1.186 90 Y CA -0.332 57.650 58.100 -0.196 0.000 1.266 90 Y CB -0.022 38.309 38.460 -0.217 0.000 1.101 90 Y HN 0.096 nan 8.280 nan 0.000 0.517 94 H N 0.444 119.422 119.070 -0.154 0.000 2.524 94 H HA 0.211 4.767 4.556 0.000 0.000 0.282 94 H C 0.807 176.072 175.328 -0.104 0.000 1.016 94 H CA 0.489 56.489 56.048 -0.081 0.000 1.270 94 H CB 0.599 30.354 29.762 -0.012 0.000 1.394 94 H HN 0.275 nan 8.280 nan 0.000 0.568 95 I N 1.647 122.175 120.570 -0.069 0.000 2.307 95 I HA 0.118 4.288 4.170 0.000 0.000 0.287 95 I C 0.849 176.876 176.117 -0.150 0.000 1.054 95 I CA -0.450 60.773 61.300 -0.128 0.000 1.218 95 I CB 1.342 39.222 38.000 -0.200 0.000 1.398 95 I HN 0.026 nan 8.210 nan 0.000 0.475 96 G N 5.959 114.709 108.800 -0.084 0.000 3.090 96 G HA2 0.357 4.317 3.960 0.000 0.000 0.259 96 G HA3 0.357 4.317 3.960 0.000 0.000 0.259 96 G C 0.331 175.201 174.900 -0.050 0.000 0.797 96 G CA -0.191 44.883 45.100 -0.043 0.000 2.032 96 G HN 0.668 nan 8.290 nan 0.000 0.614 97 A N 1.324 123.997 122.820 -0.246 0.000 2.288 97 A HA 0.750 5.070 4.320 0.000 0.000 0.320 97 A C -1.267 176.074 177.584 -0.404 0.000 1.217 97 A CA -0.677 51.259 52.037 -0.168 0.000 0.840 97 A CB 0.887 19.824 19.000 -0.106 0.000 1.179 97 A HN 0.451 nan 8.150 nan 0.000 0.504 98 Y N 2.552 122.838 120.300 -0.023 0.000 2.332 98 Y HA 0.565 5.115 4.550 0.000 0.000 0.326 98 Y C -0.246 175.650 175.900 -0.007 0.000 0.978 98 Y CA -0.412 57.652 58.100 -0.059 0.000 1.205 98 Y CB 1.602 39.981 38.460 -0.135 0.000 1.131 98 Y HN 0.555 nan 8.280 nan 0.000 0.462 99 L N 4.221 125.511 121.223 0.112 0.000 2.354 99 L HA 0.661 5.001 4.340 0.000 0.000 0.264 99 L C -0.700 176.253 176.870 0.139 0.000 1.008 99 L CA -1.035 53.879 54.840 0.124 0.000 0.819 99 L CB 2.636 44.756 42.059 0.101 0.000 1.339 99 L HN 0.489 nan 8.230 nan 0.000 0.420 100 I N 2.658 123.313 120.570 0.141 0.000 2.420 100 I HA 0.295 4.465 4.170 0.000 0.000 0.282 100 I C -0.721 175.492 176.117 0.159 0.000 1.019 100 I CA -0.526 60.861 61.300 0.145 0.000 1.130 100 I CB 2.044 40.118 38.000 0.123 0.000 1.262 100 I HN 0.242 nan 8.210 nan 0.000 0.454 101 V N 6.907 126.932 119.914 0.184 0.000 2.394 101 V HA 0.872 4.992 4.120 0.000 0.000 0.282 101 V C -0.052 176.162 176.094 0.201 0.000 1.031 101 V CA 0.035 62.453 62.300 0.197 0.000 0.881 101 V CB 1.435 33.376 31.823 0.196 0.000 0.982 101 V HN 0.826 nan 8.190 nan 0.000 0.451 102 A N 4.550 127.480 122.820 0.184 0.000 2.566 102 A HA 1.081 5.401 4.320 0.000 0.000 0.292 102 A C -0.090 177.606 177.584 0.185 0.000 1.112 102 A CA -0.143 51.980 52.037 0.144 0.000 0.707 102 A CB 1.960 21.026 19.000 0.109 0.000 1.302 102 A HN 2.116 nan 8.150 nan 0.000 0.409 103 G N -1.593 107.301 108.800 0.156 0.000 2.321 103 G HA2 0.624 4.585 3.960 0.000 0.000 0.298 103 G HA3 0.624 4.585 3.960 0.000 0.000 0.298 103 G C -1.134 173.862 174.900 0.161 0.000 1.385 103 G CA 0.246 45.455 45.100 0.182 0.000 0.856 103 G HN 2.111 nan 8.290 nan 0.000 0.584 104 V N -1.531 118.472 119.914 0.148 0.000 2.769 104 V HA 0.976 5.096 4.120 0.000 0.000 0.312 104 V C 0.089 176.270 176.094 0.146 0.000 1.061 104 V CA 0.385 62.757 62.300 0.120 0.000 0.931 104 V CB 1.695 33.550 31.823 0.054 0.000 1.010 104 V HN 1.297 nan 8.190 nan 0.000 0.433 105 D N 0.784 121.278 120.400 0.157 0.000 2.467 105 D HA 0.065 4.705 4.640 0.000 0.000 0.111 105 D C 1.430 177.800 176.300 0.118 0.000 1.441 105 D CA 1.218 55.299 54.000 0.135 0.000 1.444 105 D CB -0.505 40.379 40.800 0.139 0.000 2.206 105 D HN 1.289 nan 8.370 nan 0.000 0.202 106 T N -1.876 112.759 114.554 0.136 0.000 5.652 106 T HA 0.025 4.375 4.350 0.000 0.000 0.220 106 T C 1.173 175.953 174.700 0.134 0.000 1.017 106 T CA 2.595 64.784 62.100 0.150 0.000 1.811 106 T CB -1.758 67.222 68.868 0.187 0.000 1.724 106 T HN 1.756 nan 8.240 nan 0.000 0.924 107 G N -0.344 108.512 108.800 0.093 0.000 2.293 107 G HA2 0.392 4.352 3.960 0.000 0.000 0.282 107 G HA3 0.392 4.352 3.960 0.000 0.000 0.282 107 G C -0.525 174.231 174.900 -0.240 0.000 1.299 107 G CA 0.013 45.058 45.100 -0.092 0.000 1.018 107 G HN 1.748 nan 8.290 nan 0.000 0.478 108 S N -0.177 115.265 115.700 -0.431 0.000 2.509 108 S HA 0.841 5.311 4.470 0.000 0.000 0.297 108 S C -0.507 173.662 174.600 -0.719 0.000 1.118 108 S CA -0.531 57.428 58.200 -0.402 0.000 1.074 108 S CB 1.503 64.528 63.200 -0.292 0.000 1.038 108 S HN 0.903 nan 8.310 nan 0.000 0.498 109 H N 1.326 120.306 119.070 -0.150 0.000 2.821 109 H HA 0.667 5.223 4.556 0.000 0.000 0.373 109 H C -1.465 173.613 175.328 -0.415 0.000 1.165 109 H CA -0.833 55.011 56.048 -0.340 0.000 1.154 109 H CB 1.869 31.457 29.762 -0.290 0.000 1.765 109 H HN 0.572 nan 8.280 nan 0.000 0.549 110 L N 2.511 123.369 121.223 -0.609 0.000 2.482 110 L HA 0.471 4.811 4.340 0.000 0.000 0.269 110 L C -1.981 174.523 176.870 -0.610 0.000 0.967 110 L CA -0.328 54.260 54.840 -0.421 0.000 0.851 110 L CB 0.809 42.736 42.059 -0.219 0.000 1.242 110 L HN 0.388 nan 8.230 nan 0.000 0.404 111 F N 1.487 121.457 119.950 0.034 0.000 2.650 111 F HA 0.841 5.368 4.527 0.000 0.000 0.320 111 F C 0.057 175.881 175.800 0.039 0.000 1.091 111 F CA -0.519 57.490 58.000 0.015 0.000 0.962 111 F CB 2.348 41.356 39.000 0.013 0.000 1.363 111 F HN 0.460 nan 8.300 nan 0.000 0.482 112 S N 0.625 116.488 115.700 0.273 0.000 2.548 112 S HA 0.920 5.390 4.470 0.000 0.000 0.286 112 S C -1.309 173.422 174.600 0.218 0.000 1.098 112 S CA -0.617 57.714 58.200 0.218 0.000 0.930 112 S CB 1.692 65.019 63.200 0.211 0.000 1.070 112 S HN 0.494 nan 8.310 nan 0.000 0.480 113 I N 2.432 123.137 120.570 0.225 0.000 2.582 113 I HA 0.452 4.622 4.170 0.000 0.000 0.292 113 I C -0.101 176.172 176.117 0.259 0.000 1.066 113 I CA -0.631 60.786 61.300 0.195 0.000 1.053 113 I CB 2.062 40.112 38.000 0.083 0.000 1.241 113 I HN 0.711 nan 8.210 nan 0.000 0.421 114 H N 3.040 122.118 119.070 0.013 0.000 2.525 114 H HA 0.378 4.934 4.556 0.000 0.000 0.340 114 H C 0.835 175.999 175.328 -0.274 0.000 1.168 114 H CA -0.574 55.450 56.048 -0.041 0.000 1.247 114 H CB 2.096 31.943 29.762 0.141 0.000 1.568 114 H HN 0.813 nan 8.280 nan 0.000 0.536 115 A N 1.416 123.835 122.820 -0.669 0.000 1.958 115 A HA -0.240 4.080 4.320 0.000 0.000 0.221 115 A C 1.604 178.978 177.584 -0.351 0.000 1.178 115 A CA 1.577 53.232 52.037 -0.637 0.000 0.642 115 A CB -0.641 17.835 19.000 -0.872 0.000 0.816 115 A HN 0.733 nan 8.150 nan 0.000 0.453 116 H N -1.692 117.324 119.070 -0.089 0.000 2.555 116 H HA 0.153 4.709 4.556 0.000 0.000 0.269 116 H C 1.739 177.096 175.328 0.048 0.000 0.988 116 H CA 1.042 57.058 56.048 -0.053 0.000 1.178 116 H CB 0.124 29.878 29.762 -0.014 0.000 1.373 116 H HN 0.696 nan 8.280 nan 0.000 0.588 117 G N 0.918 109.809 108.800 0.152 0.000 2.184 117 G HA2 -0.269 3.691 3.960 0.000 0.000 0.206 117 G HA3 -0.269 3.691 3.960 0.000 0.000 0.206 117 G C 0.429 175.409 174.900 0.133 0.000 0.995 117 G CA 0.303 45.517 45.100 0.189 0.000 0.651 117 G HN 0.513 nan 8.290 nan 0.000 0.511 118 S N 0.417 116.182 115.700 0.107 0.000 2.586 118 S HA 0.769 5.239 4.470 0.000 0.000 0.274 118 S C 0.214 174.805 174.600 -0.015 0.000 1.281 118 S CA 0.683 58.890 58.200 0.012 0.000 1.035 118 S CB 1.959 65.136 63.200 -0.038 0.000 0.962 118 S HN 1.473 nan 8.310 nan 0.000 0.512 119 T N -0.496 114.027 114.554 -0.051 0.000 2.924 119 T HA 0.701 5.051 4.350 0.000 0.000 0.291 119 T C -1.413 173.264 174.700 -0.037 0.000 1.045 119 T CA -0.871 61.206 62.100 -0.038 0.000 1.015 119 T CB 1.649 70.454 68.868 -0.106 0.000 1.103 119 T HN 0.655 nan 8.240 nan 0.000 0.496 120 D N 0.040 120.458 120.400 0.031 0.000 2.645 120 D HA 0.537 5.177 4.640 0.000 0.000 0.228 120 D C -1.293 175.097 176.300 0.149 0.000 1.148 120 D CA -0.405 53.617 54.000 0.037 0.000 0.860 120 D CB 2.905 43.703 40.800 -0.003 0.000 1.548 120 D HN 0.551 nan 8.370 nan 0.000 0.460 121 V N -0.118 119.849 119.914 0.087 0.000 2.735 121 V HA 0.939 5.059 4.120 0.000 0.000 0.310 121 V C -0.471 175.528 176.094 -0.158 0.000 1.061 121 V CA 0.029 62.369 62.300 0.066 0.000 0.913 121 V CB 1.480 33.389 31.823 0.143 0.000 1.005 121 V HN 0.736 nan 8.190 nan 0.000 0.428 122 G N 3.831 112.456 108.800 -0.292 0.000 2.559 122 G HA2 0.352 4.312 3.960 0.000 0.000 0.291 122 G HA3 0.352 4.312 3.960 0.000 0.000 0.291 122 G C -0.997 173.605 174.900 -0.496 0.000 1.424 122 G CA -0.197 44.639 45.100 -0.441 0.000 0.786 122 G HN 0.680 nan 8.290 nan 0.000 0.485 123 Y N -0.564 119.565 120.300 -0.285 0.000 2.490 123 Y HA 0.252 4.802 4.550 0.000 0.000 0.285 123 Y C 0.602 176.505 175.900 0.006 0.000 1.117 123 Y CA 0.714 58.767 58.100 -0.078 0.000 1.262 123 Y CB 0.407 38.885 38.460 0.031 0.000 1.043 123 Y HN 0.528 nan 8.280 nan 0.000 0.553 124 Y N -1.506 118.685 120.300 -0.182 0.000 2.470 124 Y HA 0.746 5.296 4.550 0.000 0.000 0.341 124 Y C -1.688 174.161 175.900 -0.085 0.000 1.021 124 Y CA -2.481 55.550 58.100 -0.115 0.000 1.025 124 Y CB 0.717 39.047 38.460 -0.216 0.000 1.266 124 Y HN -0.235 nan 8.280 nan 0.000 0.448 125 L N 3.167 124.418 121.223 0.047 0.000 2.469 125 L HA 0.899 5.239 4.340 0.000 0.000 0.256 125 L C -0.855 176.062 176.870 0.079 0.000 1.006 125 L CA -1.034 53.811 54.840 0.009 0.000 0.832 125 L CB 2.843 44.900 42.059 -0.002 0.000 1.421 125 L HN 0.910 nan 8.230 nan 0.000 0.410 126 S N 0.954 116.695 115.700 0.069 0.000 2.537 126 S HA 0.858 5.329 4.470 0.000 0.000 0.271 126 S C -1.388 173.242 174.600 0.049 0.000 1.148 126 S CA -0.801 57.440 58.200 0.068 0.000 0.868 126 S CB 1.773 65.018 63.200 0.075 0.000 1.115 126 S HN 0.536 nan 8.310 nan 0.000 0.461 127 L N 1.174 122.416 121.223 0.031 0.000 2.359 127 L HA 0.940 5.280 4.340 0.000 0.000 0.256 127 L C 0.527 177.377 176.870 -0.033 0.000 1.026 127 L CA -0.233 54.600 54.840 -0.011 0.000 0.828 127 L CB 1.982 44.036 42.059 -0.008 0.000 1.406 127 L HN 1.434 nan 8.230 nan 0.000 0.413 128 G N 0.073 108.817 108.800 -0.094 0.000 2.603 128 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 128 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 128 G C 0.378 175.231 174.900 -0.078 0.000 1.286 128 G CA -0.119 44.924 45.100 -0.094 0.000 0.871 128 G HN 0.846 nan 8.290 nan 0.000 0.568 129 S N -1.002 114.657 115.700 -0.068 0.000 2.419 129 S HA 0.072 4.542 4.470 0.000 0.000 0.233 129 S C 2.370 176.955 174.600 -0.024 0.000 1.016 129 S CA 2.018 60.190 58.200 -0.047 0.000 0.974 129 S CB -0.208 62.969 63.200 -0.038 0.000 0.786 129 S HN 2.115 nan 8.310 nan 0.000 0.492 130 G N 0.840 109.628 108.800 -0.020 0.000 2.920 130 G HA2 0.012 3.972 3.960 0.000 0.000 0.208 130 G HA3 0.012 3.972 3.960 0.000 0.000 0.208 130 G C 1.257 176.160 174.900 0.005 0.000 1.159 130 G CA 0.507 45.603 45.100 -0.007 0.000 0.784 130 G HN 0.533 nan 8.290 nan 0.000 0.535 131 S N 0.214 115.913 115.700 -0.002 0.000 2.381 131 S HA -0.202 4.268 4.470 0.000 0.000 0.230 131 S C 2.338 176.955 174.600 0.027 0.000 1.052 131 S CA 1.554 59.761 58.200 0.011 0.000 1.068 131 S CB -0.182 63.014 63.200 -0.006 0.000 0.918 131 S HN 0.200 nan 8.310 nan 0.000 0.448 132 L N 1.228 122.464 121.223 0.022 0.000 2.109 132 L HA 0.147 4.487 4.340 0.000 0.000 0.207 132 L C 2.740 179.632 176.870 0.037 0.000 1.086 132 L CA 1.609 56.467 54.840 0.030 0.000 0.760 132 L CB -1.077 40.996 42.059 0.023 0.000 0.910 132 L HN 0.400 nan 8.230 nan 0.000 0.437 133 A N -0.622 122.220 122.820 0.037 0.000 1.898 133 A HA -0.096 4.224 4.320 0.000 0.000 0.216 133 A C 2.504 180.121 177.584 0.054 0.000 1.181 133 A CA 1.610 53.676 52.037 0.048 0.000 0.620 133 A CB -0.894 18.137 19.000 0.052 0.000 0.819 133 A HN 0.360 nan 8.150 nan 0.000 0.442 134 A N -0.858 121.992 122.820 0.052 0.000 1.858 134 A HA -0.155 4.165 4.320 0.000 0.000 0.216 134 A C 2.182 179.812 177.584 0.078 0.000 1.190 134 A CA 2.367 54.442 52.037 0.064 0.000 0.617 134 A CB -0.555 18.480 19.000 0.059 0.000 0.827 134 A HN 0.537 nan 8.150 nan 0.000 0.443 135 M N 0.362 120.009 119.600 0.079 0.000 2.202 135 M HA -0.046 4.434 4.480 0.000 0.000 0.262 135 M C 2.041 178.386 176.300 0.074 0.000 1.063 135 M CA 1.466 56.827 55.300 0.102 0.000 1.097 135 M CB -0.748 31.909 32.600 0.094 0.000 1.382 135 M HN 0.400 nan 8.290 nan 0.000 0.413 136 A N -1.202 121.646 122.820 0.047 0.000 1.933 136 A HA -0.083 4.237 4.320 0.000 0.000 0.218 136 A C 2.172 179.743 177.584 -0.022 0.000 1.175 136 A CA 1.910 53.958 52.037 0.018 0.000 0.628 136 A CB -1.067 17.945 19.000 0.020 0.000 0.814 136 A HN 0.368 nan 8.150 nan 0.000 0.444 137 V N 0.052 119.968 119.914 0.003 0.000 2.379 137 V HA -0.198 3.922 4.120 0.000 0.000 0.245 137 V C 2.541 178.614 176.094 -0.035 0.000 1.044 137 V CA 1.718 64.007 62.300 -0.018 0.000 1.036 137 V CB -0.710 31.171 31.823 0.096 0.000 0.664 137 V HN 0.561 nan 8.190 nan 0.000 0.453 138 L N -0.420 120.815 121.223 0.020 0.000 2.046 138 L HA -0.145 4.195 4.340 0.000 0.000 0.208 138 L C 2.647 179.411 176.870 -0.176 0.000 1.077 138 L CA 1.421 56.242 54.840 -0.032 0.000 0.747 138 L CB -0.696 41.399 42.059 0.059 0.000 0.896 138 L HN 0.303 nan 8.230 nan 0.000 0.432 139 E N -0.235 119.915 120.200 -0.083 0.000 2.338 139 E HA -0.116 4.234 4.350 0.000 0.000 0.197 139 E C 2.214 178.768 176.600 -0.076 0.000 1.007 139 E CA 0.883 57.250 56.400 -0.056 0.000 0.849 139 E CB 0.068 29.793 29.700 0.041 0.000 0.774 139 E HN 0.381 nan 8.360 nan 0.000 0.506 140 S N -0.564 115.037 115.700 -0.165 0.000 2.492 140 S HA 0.020 4.490 4.470 0.000 0.000 0.218 140 S C 1.148 175.558 174.600 -0.318 0.000 1.016 140 S CA 0.150 58.176 58.200 -0.291 0.000 0.916 140 S CB 0.239 63.145 63.200 -0.490 0.000 0.791 140 S HN 0.307 nan 8.310 nan 0.000 0.513 141 H N -2.308 116.770 119.070 0.013 0.000 3.440 141 H HA 0.223 4.779 4.556 0.000 0.000 0.259 141 H C -0.023 175.301 175.328 -0.008 0.000 1.120 141 H CA -0.801 55.248 56.048 0.001 0.000 1.191 141 H CB -0.164 29.600 29.762 0.004 0.000 1.537 141 H HN 0.369 nan 8.280 nan 0.000 0.547 142 W N 4.298 125.528 121.300 -0.117 0.000 2.137 142 W HA 0.286 4.946 4.660 0.000 0.000 0.344 142 W C 0.061 176.507 176.519 -0.121 0.000 1.286 142 W CA 0.396 57.626 57.345 -0.193 0.000 1.240 142 W CB 0.587 29.718 29.460 -0.549 0.000 1.141 142 W HN 0.039 nan 8.180 nan 0.000 0.579 143 K N 3.187 122.874 120.400 -1.189 0.000 2.587 143 K HA 0.302 4.622 4.320 0.000 0.000 0.276 143 K C -1.464 174.045 176.600 -1.817 0.000 0.956 143 K CA -1.094 54.523 56.287 -1.117 0.000 0.857 143 K CB 1.373 33.576 32.500 -0.495 0.000 1.431 143 K HN 0.565 nan 8.250 nan 0.000 0.420 144 Q N 0.852 119.906 119.800 -1.243 0.000 2.354 144 Q HA 0.096 4.436 4.340 0.000 0.000 0.244 144 Q C -0.829 174.892 176.000 -0.463 0.000 0.969 144 Q CA 0.654 55.974 55.803 -0.804 0.000 0.885 144 Q CB 0.503 29.022 28.738 -0.364 0.000 1.241 144 Q HN 0.652 nan 8.270 nan 0.000 0.461 145 D N 1.571 121.790 120.400 -0.302 0.000 2.778 145 D HA -0.178 4.462 4.640 0.000 0.000 0.246 145 D C -1.152 175.055 176.300 -0.154 0.000 1.107 145 D CA 0.636 54.537 54.000 -0.165 0.000 0.732 145 D CB -1.136 39.583 40.800 -0.134 0.000 1.055 145 D HN 0.426 nan 8.370 nan 0.000 0.429 146 L N 0.330 121.471 121.223 -0.135 0.000 2.399 146 L HA 0.363 4.703 4.340 0.000 0.000 0.266 146 L C 1.726 178.602 176.870 0.011 0.000 1.114 146 L CA -0.308 54.473 54.840 -0.099 0.000 0.804 146 L CB 1.034 43.040 42.059 -0.087 0.000 1.146 146 L HN 0.131 nan 8.230 nan 0.000 0.451 147 T N -2.175 112.349 114.554 -0.050 0.000 2.874 147 T HA 0.173 4.523 4.350 0.000 0.000 0.281 147 T C 0.914 175.463 174.700 -0.251 0.000 0.994 147 T CA -0.725 61.333 62.100 -0.069 0.000 1.015 147 T CB 1.480 70.293 68.868 -0.092 0.000 1.028 147 T HN 0.683 nan 8.240 nan 0.000 0.523 148 K N 0.528 120.627 120.400 -0.502 0.000 2.001 148 K HA -0.252 4.068 4.320 0.000 0.000 0.214 148 K C 1.942 178.196 176.600 -0.576 0.000 1.050 148 K CA 2.203 57.828 56.287 -1.104 0.000 0.934 148 K CB -0.361 31.634 32.500 -0.841 0.000 0.718 148 K HN 0.698 nan 8.250 nan 0.000 0.443 149 E N 0.772 120.777 120.200 -0.325 0.000 2.118 149 E HA -0.187 4.163 4.350 0.000 0.000 0.195 149 E C 1.897 178.401 176.600 -0.159 0.000 0.992 149 E CA 1.781 58.061 56.400 -0.200 0.000 0.804 149 E CB -0.030 29.593 29.700 -0.127 0.000 0.741 149 E HN 0.463 nan 8.360 nan 0.000 0.458 150 E N 0.110 120.218 120.200 -0.153 0.000 2.072 150 E HA -0.160 4.190 4.350 0.000 0.000 0.191 150 E C 2.106 178.653 176.600 -0.088 0.000 0.985 150 E CA 0.921 57.255 56.400 -0.109 0.000 0.801 150 E CB -0.191 29.444 29.700 -0.107 0.000 0.750 150 E HN 0.288 nan 8.360 nan 0.000 0.452 151 A N 1.272 124.027 122.820 -0.109 0.000 1.883 151 A HA -0.207 4.113 4.320 0.000 0.000 0.217 151 A C 2.191 179.745 177.584 -0.049 0.000 1.186 151 A CA 1.346 53.370 52.037 -0.022 0.000 0.624 151 A CB -0.663 18.361 19.000 0.040 0.000 0.822 151 A HN 0.116 nan 8.150 nan 0.000 0.444 152 I N -0.259 120.220 120.570 -0.152 0.000 2.194 152 I HA -0.276 3.894 4.170 0.000 0.000 0.246 152 I C 2.539 178.603 176.117 -0.087 0.000 1.093 152 I CA 1.651 62.845 61.300 -0.177 0.000 1.355 152 I CB -0.183 37.651 38.000 -0.277 0.000 1.046 152 I HN 0.172 nan 8.210 nan 0.000 0.413 153 K N 0.283 120.656 120.400 -0.044 0.000 2.026 153 K HA -0.179 4.141 4.320 0.000 0.000 0.208 153 K C 2.176 178.793 176.600 0.029 0.000 1.048 153 K CA 1.569 57.862 56.287 0.010 0.000 0.929 153 K CB -0.684 31.808 32.500 -0.013 0.000 0.713 153 K HN 0.148 nan 8.250 nan 0.000 0.439 154 L N 1.054 122.294 121.223 0.028 0.000 1.989 154 L HA -0.144 4.196 4.340 0.000 0.000 0.211 154 L C 2.263 179.190 176.870 0.096 0.000 1.071 154 L CA 2.306 57.192 54.840 0.077 0.000 0.749 154 L CB -1.032 41.089 42.059 0.104 0.000 0.890 154 L HN 0.185 nan 8.230 nan 0.000 0.431 155 A N -1.634 121.234 122.820 0.079 0.000 1.865 155 A HA -0.264 4.056 4.320 0.000 0.000 0.217 155 A C 2.537 180.154 177.584 0.056 0.000 1.191 155 A CA 2.205 54.286 52.037 0.073 0.000 0.623 155 A CB -1.336 17.692 19.000 0.046 0.000 0.826 155 A HN 0.536 nan 8.150 nan 0.000 0.444 156 S N -0.488 115.236 115.700 0.041 0.000 2.370 156 S HA -0.200 4.270 4.470 0.000 0.000 0.226 156 S C 1.674 176.327 174.600 0.087 0.000 1.033 156 S CA 1.803 60.049 58.200 0.076 0.000 1.011 156 S CB -0.547 62.743 63.200 0.151 0.000 0.852 156 S HN 0.569 nan 8.310 nan 0.000 0.457 157 D N 1.061 121.518 120.400 0.095 0.000 2.178 157 D HA 0.057 4.697 4.640 0.000 0.000 0.202 157 D C 2.153 178.519 176.300 0.110 0.000 0.974 157 D CA 1.128 55.196 54.000 0.113 0.000 0.841 157 D CB -0.557 40.315 40.800 0.120 0.000 0.953 157 D HN 0.464 nan 8.370 nan 0.000 0.478 158 A N 0.934 123.813 122.820 0.100 0.000 1.877 158 A HA -0.156 4.164 4.320 0.000 0.000 0.216 158 A C 2.038 179.654 177.584 0.053 0.000 1.186 158 A CA 0.921 53.011 52.037 0.089 0.000 0.620 158 A CB -0.461 18.597 19.000 0.097 0.000 0.822 158 A HN 0.100 nan 8.150 nan 0.000 0.443 159 I N 0.342 120.931 120.570 0.031 0.000 2.226 159 I HA -0.249 3.921 4.170 0.000 0.000 0.245 159 I C 2.565 178.634 176.117 -0.079 0.000 1.100 159 I CA 1.221 62.511 61.300 -0.016 0.000 1.374 159 I CB -1.693 36.296 38.000 -0.019 0.000 1.057 159 I HN 0.450 nan 8.210 nan 0.000 0.413 160 Q N 0.412 120.175 119.800 -0.062 0.000 2.096 160 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 160 Q C 2.414 178.366 176.000 -0.080 0.000 0.982 160 Q CA 1.956 57.663 55.803 -0.160 0.000 0.850 160 Q CB -0.296 28.484 28.738 0.070 0.000 0.901 160 Q HN 0.555 nan 8.270 nan 0.000 0.422 161 A N 1.048 123.914 122.820 0.076 0.000 1.917 161 A HA -0.197 4.123 4.320 0.000 0.000 0.219 161 A C 2.264 179.887 177.584 0.066 0.000 1.182 161 A CA 1.950 54.063 52.037 0.127 0.000 0.633 161 A CB -1.227 17.835 19.000 0.104 0.000 0.819 161 A HN 0.512 nan 8.150 nan 0.000 0.448 162 G N -0.395 108.402 108.800 -0.006 0.000 2.404 162 G HA2 -0.090 3.871 3.960 0.000 0.000 0.215 162 G HA3 -0.090 3.871 3.960 0.000 0.000 0.215 162 G C 1.466 176.314 174.900 -0.087 0.000 1.174 162 G CA 1.045 46.127 45.100 -0.029 0.000 0.780 162 G HN 0.410 nan 8.290 nan 0.000 0.537 163 I N -0.212 120.214 120.570 -0.239 0.000 2.118 163 I HA -0.203 3.967 4.170 0.000 0.000 0.241 163 I C 2.604 178.571 176.117 -0.251 0.000 1.070 163 I CA 1.510 62.574 61.300 -0.393 0.000 1.327 163 I CB -0.276 37.231 38.000 -0.821 0.000 1.034 163 I HN 0.380 nan 8.210 nan 0.000 0.405 164 W N 0.129 121.441 121.300 0.020 0.000 2.409 164 W HA -0.105 4.555 4.660 0.000 0.000 0.299 164 W C 2.286 178.815 176.519 0.016 0.000 1.203 164 W CA 0.592 57.947 57.345 0.017 0.000 1.298 164 W CB -0.590 28.881 29.460 0.018 0.000 1.127 164 W HN 0.074 nan 8.180 nan 0.000 0.528 165 N N -0.816 118.020 118.700 0.227 0.000 2.405 165 N HA -0.042 4.698 4.740 0.000 0.000 0.175 165 N C -0.329 175.229 175.510 0.081 0.000 1.051 165 N CA 0.511 53.644 53.050 0.138 0.000 0.899 165 N CB 0.056 38.613 38.487 0.116 0.000 1.000 165 N HN -0.096 nan 8.380 nan 0.000 0.451 166 D N -0.062 120.370 120.400 0.054 0.000 2.256 166 D HA 0.202 4.842 4.640 0.000 0.000 0.240 166 D C 0.709 177.022 176.300 0.021 0.000 1.062 166 D CA -0.354 53.662 54.000 0.027 0.000 0.832 166 D CB 1.129 41.934 40.800 0.007 0.000 1.135 166 D HN -0.077 nan 8.370 nan 0.000 0.484 167 L N 2.866 124.102 121.223 0.023 0.000 2.376 167 L HA 0.104 4.444 4.340 0.000 0.000 0.219 167 L C 2.096 178.969 176.870 0.006 0.000 1.133 167 L CA 0.858 55.710 54.840 0.020 0.000 0.816 167 L CB -0.059 42.013 42.059 0.021 0.000 0.933 167 L HN 0.577 nan 8.230 nan 0.000 0.449 168 G N -1.232 107.566 108.800 -0.002 0.000 2.920 168 G HA2 0.021 3.981 3.960 0.000 0.000 0.208 168 G HA3 0.021 3.981 3.960 0.000 0.000 0.208 168 G C 0.448 175.337 174.900 -0.019 0.000 1.159 168 G CA 0.060 45.153 45.100 -0.010 0.000 0.784 168 G HN 0.268 nan 8.290 nan 0.000 0.535 169 S N -1.458 114.226 115.700 -0.026 0.000 2.568 169 S HA 0.859 5.329 4.470 0.000 0.000 0.293 169 S C 0.061 174.616 174.600 -0.076 0.000 1.089 169 S CA -0.071 58.099 58.200 -0.051 0.000 0.945 169 S CB 2.379 65.541 63.200 -0.062 0.000 1.077 169 S HN 0.698 nan 8.310 nan 0.000 0.485 170 G N -0.139 108.597 108.800 -0.106 0.000 2.341 170 G HA2 0.560 4.520 3.960 0.000 0.000 0.299 170 G HA3 0.560 4.520 3.960 0.000 0.000 0.299 170 G C -0.360 174.452 174.900 -0.146 0.000 1.274 170 G CA 0.248 45.261 45.100 -0.145 0.000 0.853 170 G HN 1.053 nan 8.290 nan 0.000 0.493 171 S N -0.998 114.620 115.700 -0.137 0.000 4.141 171 S HA -0.243 4.227 4.470 0.000 0.000 0.622 171 S C 0.689 175.213 174.600 -0.126 0.000 1.894 171 S CA 1.656 59.798 58.200 -0.097 0.000 4.238 171 S CB -1.533 61.637 63.200 -0.051 0.000 0.205 171 S HN 1.159 nan 8.310 nan 0.000 0.486 172 N N 0.229 118.877 118.700 -0.086 0.000 2.563 172 N HA 0.658 5.398 4.740 0.000 0.000 0.288 172 N C -1.360 174.110 175.510 -0.068 0.000 1.246 172 N CA -0.724 52.281 53.050 -0.074 0.000 0.946 172 N CB 0.973 39.437 38.487 -0.038 0.000 1.213 172 N HN 0.331 nan 8.380 nan 0.000 0.578 173 V N 0.813 120.708 119.914 -0.032 0.000 2.409 173 V HA 0.326 4.446 4.120 0.000 0.000 0.291 173 V C -1.011 175.104 176.094 0.034 0.000 1.020 173 V CA -0.672 61.631 62.300 0.005 0.000 0.848 173 V CB 1.270 33.125 31.823 0.054 0.000 0.990 173 V HN 0.581 nan 8.190 nan 0.000 0.430 174 D N 3.054 123.459 120.400 0.009 0.000 2.185 174 D HA 0.735 5.375 4.640 0.000 0.000 0.247 174 D C -0.545 175.734 176.300 -0.036 0.000 1.027 174 D CA -0.060 53.926 54.000 -0.023 0.000 0.861 174 D CB 2.397 43.205 40.800 0.012 0.000 1.202 174 D HN 0.283 nan 8.370 nan 0.000 0.453 175 V N 0.714 120.555 119.914 -0.121 0.000 3.007 175 V HA 0.537 4.657 4.120 0.000 0.000 0.311 175 V C -0.801 175.193 176.094 -0.166 0.000 1.120 175 V CA -0.782 61.421 62.300 -0.161 0.000 0.980 175 V CB 2.585 34.194 31.823 -0.357 0.000 1.033 175 V HN 0.752 nan 8.190 nan 0.000 0.429 176 C N 3.324 122.542 119.300 -0.135 0.000 2.516 176 C HA 0.777 5.237 4.460 0.000 0.000 0.338 176 C C -0.910 173.977 174.990 -0.170 0.000 1.132 176 C CA -0.200 58.692 59.018 -0.210 0.000 1.310 176 C CB 0.629 28.188 27.740 -0.301 0.000 1.898 176 C HN 0.718 nan 8.230 nan 0.000 0.452 177 V N 7.473 127.283 119.914 -0.172 0.000 2.398 177 V HA 0.555 4.675 4.120 0.000 0.000 0.286 177 V C -0.039 176.045 176.094 -0.017 0.000 1.026 177 V CA -0.215 62.057 62.300 -0.046 0.000 0.868 177 V CB 1.583 33.372 31.823 -0.057 0.000 0.982 177 V HN 0.905 nan 8.190 nan 0.000 0.443 178 M N 4.351 123.998 119.600 0.079 0.000 2.046 178 M HA 0.452 4.932 4.480 0.000 0.000 0.309 178 M C -0.434 175.924 176.300 0.096 0.000 0.935 178 M CA -0.021 55.319 55.300 0.066 0.000 0.915 178 M CB 1.612 34.251 32.600 0.065 0.000 1.474 178 M HN 0.660 nan 8.290 nan 0.000 0.415 179 E N 2.222 122.494 120.200 0.119 0.000 2.179 179 E HA 0.369 4.719 4.350 0.000 0.000 0.275 179 E C 0.592 177.220 176.600 0.047 0.000 0.945 179 E CA -0.376 56.098 56.400 0.123 0.000 0.792 179 E CB 1.387 31.212 29.700 0.210 0.000 1.125 179 E HN 0.718 nan 8.360 nan 0.000 0.397 180 I N 2.742 123.310 120.570 -0.004 0.000 2.229 180 I HA -0.280 3.891 4.170 0.000 0.000 0.250 180 I C 1.604 177.737 176.117 0.026 0.000 1.096 180 I CA 1.891 63.189 61.300 -0.004 0.000 1.358 180 I CB -0.051 37.931 38.000 -0.031 0.000 1.047 180 I HN 0.691 nan 8.210 nan 0.000 0.422 181 G N 0.072 108.895 108.800 0.038 0.000 3.159 181 G HA2 0.163 4.123 3.960 0.000 0.000 0.232 181 G HA3 0.163 4.123 3.960 0.000 0.000 0.232 181 G C 0.497 175.424 174.900 0.045 0.000 1.116 181 G CA -0.238 44.886 45.100 0.039 0.000 0.767 181 G HN 0.207 nan 8.290 nan 0.000 0.547 182 K N 0.184 120.616 120.400 0.053 0.000 2.331 182 K HA 0.411 4.731 4.320 0.000 0.000 0.238 182 K C -1.299 175.337 176.600 0.060 0.000 1.058 182 K CA -1.029 55.290 56.287 0.053 0.000 0.871 182 K CB 1.076 33.606 32.500 0.051 0.000 1.292 182 K HN -0.190 nan 8.250 nan 0.000 0.470 183 D N 0.790 121.225 120.400 0.058 0.000 2.362 183 D HA 0.188 4.828 4.640 0.000 0.000 0.242 183 D C -0.374 175.962 176.300 0.061 0.000 1.132 183 D CA 0.078 54.121 54.000 0.071 0.000 0.907 183 D CB 0.868 41.709 40.800 0.068 0.000 1.195 183 D HN 0.551 nan 8.370 nan 0.000 0.429 184 A N 1.697 124.565 122.820 0.079 0.000 2.401 184 A HA 0.343 4.663 4.320 0.000 0.000 0.259 184 A C 0.095 177.642 177.584 -0.061 0.000 1.103 184 A CA -0.389 51.650 52.037 0.004 0.000 0.789 184 A CB 0.038 19.063 19.000 0.040 0.000 1.035 184 A HN 0.565 nan 8.150 nan 0.000 0.491 185 E N 1.885 122.009 120.200 -0.128 0.000 2.155 185 E HA 0.409 4.759 4.350 0.000 0.000 0.264 185 E C -1.507 174.974 176.600 -0.198 0.000 0.886 185 E CA -0.625 55.707 56.400 -0.113 0.000 0.752 185 E CB 1.161 30.823 29.700 -0.063 0.000 1.133 185 E HN 0.541 nan 8.360 nan 0.000 0.414 186 Y N 5.073 125.158 120.300 -0.359 0.000 2.383 186 Y HA 0.349 4.899 4.550 0.000 0.000 0.344 186 Y C -1.172 174.623 175.900 -0.175 0.000 0.986 186 Y CA -0.735 57.117 58.100 -0.413 0.000 1.175 186 Y CB 0.422 38.603 38.460 -0.465 0.000 1.152 186 Y HN 0.604 nan 8.280 nan 0.000 0.511 190 N N 3.003 121.639 118.700 -0.108 0.000 2.738 190 N HA -0.263 4.477 4.740 0.000 0.000 0.249 190 N C -0.008 175.490 175.510 -0.019 0.000 1.047 190 N CA 1.213 54.236 53.050 -0.044 0.000 0.707 190 N CB -1.544 36.918 38.487 -0.041 0.000 0.937 190 N HN 0.715 nan 8.380 nan 0.000 0.545 191 Y N -0.160 120.064 120.300 -0.127 0.000 2.315 191 Y HA 0.038 4.588 4.550 0.000 0.000 0.288 191 Y C 0.465 176.324 175.900 -0.068 0.000 1.154 191 Y CA 1.247 59.284 58.100 -0.105 0.000 1.229 191 Y CB 0.338 38.732 38.460 -0.110 0.000 0.980 191 Y HN 0.340 nan 8.280 nan 0.000 0.540 192 L N 0.267 121.443 121.223 -0.078 0.000 2.422 192 L HA 0.344 4.685 4.340 0.000 0.000 0.264 192 L C -0.647 176.186 176.870 -0.062 0.000 0.984 192 L CA -0.505 54.259 54.840 -0.127 0.000 0.819 192 L CB 2.390 44.417 42.059 -0.052 0.000 1.330 192 L HN 0.026 nan 8.230 nan 0.000 0.410 193 T N -2.165 112.356 114.554 -0.054 0.000 3.542 193 T HA 0.287 4.637 4.350 0.000 0.000 0.276 193 T C -1.961 172.746 174.700 0.012 0.000 1.412 193 T CA -0.942 61.144 62.100 -0.025 0.000 1.664 193 T CB 0.590 69.442 68.868 -0.027 0.000 0.863 193 T HN 0.420 nan 8.240 nan 0.000 0.661 194 P HA 0.209 nan 4.420 nan 0.000 0.249 194 P C -0.271 177.164 177.300 0.225 0.000 1.241 194 P CA -0.043 63.154 63.100 0.162 0.000 0.781 194 P CB 0.165 32.036 31.700 0.285 0.000 1.088 195 N N 0.293 119.064 118.700 0.119 0.000 2.644 195 N HA 0.142 4.882 4.740 0.000 0.000 0.313 195 N C -0.620 174.933 175.510 0.072 0.000 1.863 195 N CA -0.198 52.928 53.050 0.125 0.000 0.918 195 N CB 1.566 40.100 38.487 0.079 0.000 1.320 195 N HN -0.073 nan 8.380 nan 0.000 0.490 196 V N 0.970 120.921 119.914 0.061 0.000 2.583 196 V HA 0.204 4.324 4.120 0.000 0.000 0.287 196 V C 1.219 177.338 176.094 0.041 0.000 1.051 196 V CA -0.515 61.808 62.300 0.039 0.000 1.010 196 V CB 1.384 33.223 31.823 0.027 0.000 0.988 196 V HN 0.193 nan 8.190 nan 0.000 0.478 197 R N 3.717 124.238 120.500 0.035 0.000 2.489 197 R HA 0.112 4.453 4.340 0.000 0.000 0.287 197 R C 0.565 176.883 176.300 0.029 0.000 1.053 197 R CA -0.152 55.968 56.100 0.035 0.000 1.036 197 R CB 0.561 30.880 30.300 0.032 0.000 0.966 197 R HN 0.974 nan 8.270 nan 0.000 0.432 198 E N 2.290 122.507 120.200 0.029 0.000 2.422 198 E HA -0.036 4.314 4.350 0.000 0.000 0.260 198 E C -0.403 176.211 176.600 0.023 0.000 1.108 198 E CA -0.431 55.983 56.400 0.022 0.000 0.943 198 E CB 0.621 30.333 29.700 0.020 0.000 0.961 198 E HN 0.484 nan 8.360 nan 0.000 0.443 199 E N 1.320 121.530 120.200 0.017 0.000 2.414 199 E HA -0.042 4.308 4.350 0.000 0.000 0.263 199 E C -0.447 176.167 176.600 0.023 0.000 1.000 199 E CA -0.176 56.234 56.400 0.016 0.000 0.914 199 E CB 0.655 30.359 29.700 0.006 0.000 0.948 199 E HN 0.284 nan 8.360 nan 0.000 0.444 200 K N 2.900 123.320 120.400 0.034 0.000 2.319 200 K HA -0.078 4.242 4.320 0.000 0.000 0.265 200 K C 0.773 177.390 176.600 0.027 0.000 1.000 200 K CA -0.073 56.247 56.287 0.056 0.000 0.943 200 K CB 0.585 33.149 32.500 0.106 0.000 0.950 200 K HN 0.493 nan 8.250 nan 0.000 0.485 201 Q N 1.397 121.221 119.800 0.040 0.000 2.297 201 Q HA -0.057 4.284 4.340 0.000 0.000 0.204 201 Q C -0.208 175.759 176.000 -0.054 0.000 0.962 201 Q CA 1.504 57.311 55.803 0.006 0.000 0.879 201 Q CB 0.240 28.996 28.738 0.030 0.000 0.947 201 Q HN 0.406 nan 8.270 nan 0.000 0.462 202 K N -1.723 118.611 120.400 -0.111 0.000 2.579 202 K HA 0.403 4.723 4.320 0.000 0.000 0.284 202 K C -1.593 174.722 176.600 -0.475 0.000 0.990 202 K CA -0.572 55.527 56.287 -0.314 0.000 0.880 202 K CB 1.664 33.904 32.500 -0.433 0.000 1.488 202 K HN -0.092 nan 8.250 nan 0.000 0.425 203 S N 1.147 116.548 115.700 -0.498 0.000 2.489 203 S HA 0.403 4.873 4.470 0.000 0.000 0.291 203 S C -0.630 173.579 174.600 -0.652 0.000 1.151 203 S CA -0.442 57.516 58.200 -0.404 0.000 1.082 203 S CB 0.388 63.459 63.200 -0.215 0.000 1.019 203 S HN 0.546 nan 8.310 nan 0.000 0.492 204 Y N 2.433 122.617 120.300 -0.194 0.000 2.607 204 Y HA 0.362 4.912 4.550 0.000 0.000 0.266 204 Y C 0.986 176.541 175.900 -0.576 0.000 1.178 204 Y CA -0.422 57.451 58.100 -0.378 0.000 1.226 204 Y CB 0.092 38.373 38.460 -0.297 0.000 1.144 204 Y HN 0.552 nan 8.280 nan 0.000 0.528 205 K N 1.207 121.459 120.400 -0.246 0.000 2.472 205 K HA 0.053 4.373 4.320 0.000 0.000 0.280 205 K C -0.943 175.520 176.600 -0.228 0.000 1.028 205 K CA 0.105 56.305 56.287 -0.145 0.000 1.045 205 K CB 0.155 32.617 32.500 -0.064 0.000 0.902 205 K HN 0.013 nan 8.250 nan 0.000 0.478 206 F N 5.413 125.388 119.950 0.043 0.000 2.379 206 F HA 0.291 4.818 4.527 0.000 0.000 0.332 206 F C -1.321 174.491 175.800 0.021 0.000 1.096 206 F CA -2.019 56.002 58.000 0.036 0.000 1.105 206 F CB 0.563 39.586 39.000 0.039 0.000 1.189 206 F HN 0.509 nan 8.300 nan 0.000 0.515 207 P HA 0.176 nan 4.420 nan 0.000 0.276 207 P C -0.709 176.663 177.300 0.119 0.000 1.235 207 P CA -0.413 62.758 63.100 0.118 0.000 0.772 207 P CB 0.638 32.391 31.700 0.088 0.000 0.871 208 R N 1.510 122.059 120.500 0.082 0.000 2.638 208 R HA 0.256 4.596 4.340 0.000 0.000 0.268 208 R C 1.396 177.722 176.300 0.044 0.000 1.006 208 R CA 1.052 57.188 56.100 0.061 0.000 1.088 208 R CB -0.448 29.878 30.300 0.043 0.000 0.950 208 R HN 0.885 nan 8.270 nan 0.000 0.419 209 G N 1.333 110.149 108.800 0.027 0.000 2.194 209 G HA2 -0.299 3.661 3.960 0.000 0.000 0.236 209 G HA3 -0.299 3.661 3.960 0.000 0.000 0.236 209 G C 0.962 175.867 174.900 0.008 0.000 0.987 209 G CA 0.407 45.516 45.100 0.015 0.000 0.635 209 G HN 0.603 nan 8.290 nan 0.000 0.520 210 T N 1.251 115.814 114.554 0.015 0.000 2.803 210 T HA 0.049 4.399 4.350 0.000 0.000 0.269 210 T C 1.376 176.042 174.700 -0.056 0.000 1.052 210 T CA 1.828 63.928 62.100 -0.001 0.000 1.136 210 T CB -0.138 68.741 68.868 0.019 0.000 0.864 210 T HN 0.527 nan 8.240 nan 0.000 0.467 211 T N 2.545 117.052 114.554 -0.079 0.000 2.771 211 T HA 0.586 4.936 4.350 0.000 0.000 0.291 211 T C 0.025 174.694 174.700 -0.051 0.000 0.954 211 T CA -0.694 61.352 62.100 -0.090 0.000 1.045 211 T CB 1.187 69.988 68.868 -0.112 0.000 0.917 211 T HN 0.252 nan 8.240 nan 0.000 0.484 212 A N 3.802 126.596 122.820 -0.044 0.000 2.451 212 A HA 0.503 4.823 4.320 0.000 0.000 0.266 212 A C 0.106 177.674 177.584 -0.027 0.000 1.119 212 A CA -0.414 51.606 52.037 -0.028 0.000 0.786 212 A CB -0.016 18.970 19.000 -0.024 0.000 1.061 212 A HN 0.695 nan 8.150 nan 0.000 0.503 213 V N 4.771 124.673 119.914 -0.020 0.000 2.483 213 V HA 0.240 4.360 4.120 0.000 0.000 0.295 213 V C 1.002 177.089 176.094 -0.012 0.000 1.035 213 V CA -0.279 62.011 62.300 -0.017 0.000 0.896 213 V CB 1.480 33.295 31.823 -0.014 0.000 0.986 213 V HN 0.951 nan 8.190 nan 0.000 0.447 214 L N 2.710 123.926 121.223 -0.012 0.000 2.200 214 L HA 0.326 4.666 4.340 0.000 0.000 0.200 214 L C 0.931 177.796 176.870 -0.007 0.000 1.072 214 L CA 0.806 55.641 54.840 -0.009 0.000 0.787 214 L CB 0.189 42.243 42.059 -0.009 0.000 0.957 214 L HN 0.595 nan 8.230 nan 0.000 0.459 215 K N -0.031 120.365 120.400 -0.007 0.000 2.532 215 K HA 0.387 4.707 4.320 0.000 0.000 0.265 215 K C -1.421 175.176 176.600 -0.005 0.000 0.948 215 K CA -0.574 55.709 56.287 -0.005 0.000 0.842 215 K CB 2.678 35.175 32.500 -0.005 0.000 1.392 215 K HN -0.137 nan 8.250 nan 0.000 0.436 216 E N 1.242 121.440 120.200 -0.004 0.000 2.340 216 E HA 0.530 4.880 4.350 0.000 0.000 0.273 216 E C -1.937 174.662 176.600 -0.002 0.000 0.891 216 E CA -0.688 55.710 56.400 -0.003 0.000 0.757 216 E CB 1.918 31.616 29.700 -0.002 0.000 1.231 216 E HN 0.718 nan 8.360 nan 0.000 0.439 217 S N 2.806 118.505 115.700 -0.001 0.000 2.578 217 S HA 0.456 4.926 4.470 0.000 0.000 0.272 217 S C -1.003 173.597 174.600 0.000 0.000 1.145 217 S CA -0.987 57.212 58.200 -0.000 0.000 0.835 217 S CB 0.632 63.832 63.200 -0.001 0.000 1.104 217 S HN 0.389 nan 8.310 nan 0.000 0.458 218 I N 2.015 122.585 120.570 0.001 0.000 2.428 218 I HA 0.404 4.574 4.170 0.000 0.000 0.289 218 I C -0.095 176.023 176.117 0.001 0.000 1.019 218 I CA -0.710 60.591 61.300 0.001 0.000 1.351 218 I CB 1.335 39.336 38.000 0.002 0.000 1.412 218 I HN 0.593 nan 8.210 nan 0.000 0.513 219 V N 5.705 125.620 119.914 0.002 0.000 2.439 219 V HA 0.212 4.332 4.120 0.000 0.000 0.282 219 V C 0.314 176.409 176.094 0.002 0.000 1.039 219 V CA -0.860 61.441 62.300 0.002 0.000 0.913 219 V CB 1.550 33.374 31.823 0.002 0.000 0.983 219 V HN 0.746 nan 8.190 nan 0.000 0.460 220 N N 4.571 123.272 118.700 0.002 0.000 2.411 220 N HA 0.243 4.983 4.740 0.000 0.000 0.259 220 N C 0.448 175.959 175.510 0.002 0.000 1.103 220 N CA -0.202 52.849 53.050 0.002 0.000 0.954 220 N CB 0.674 39.162 38.487 0.002 0.000 1.085 220 N HN 0.527 nan 8.380 nan 0.000 0.485 221 I N 1.433 122.004 120.570 0.003 0.000 3.172 221 I HA 0.077 4.247 4.170 0.000 0.000 0.278 221 I C 0.272 176.391 176.117 0.003 0.000 1.174 221 I CA 0.174 61.476 61.300 0.003 0.000 1.445 221 I CB -0.663 37.339 38.000 0.003 0.000 1.175 221 I HN 0.461 nan 8.210 nan 0.000 0.447 222 C N 2.892 122.194 119.300 0.003 0.000 2.593 222 C HA 0.161 4.621 4.460 0.000 0.000 0.409 222 C C 0.767 175.758 174.990 0.002 0.000 1.304 222 C CA -0.909 58.111 59.018 0.003 0.000 2.007 222 C CB -0.364 27.378 27.740 0.003 0.000 2.614 222 C HN 0.493 nan 8.230 nan 0.000 0.585 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683