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 2a3w_1_H DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.300 175.328 -0.047 0.000 0.993 1 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 1 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 2 T N 1.370 115.972 114.554 0.080 0.000 2.861 2 T HA 0.219 4.568 4.350 -0.001 0.000 0.287 2 T C -0.706 173.965 174.700 -0.049 0.000 1.003 2 T CA -0.836 61.288 62.100 0.039 0.000 0.977 2 T CB 1.899 70.847 68.868 0.133 0.000 0.996 2 T HN 0.520 nan 8.240 nan 0.000 0.448 3 D N 2.465 122.825 120.400 -0.066 0.000 2.336 3 D HA 0.161 4.801 4.640 -0.001 0.000 0.249 3 D C 0.014 176.186 176.300 -0.214 0.000 1.213 3 D CA -0.567 53.366 54.000 -0.111 0.000 0.870 3 D CB 0.719 41.494 40.800 -0.042 0.000 1.076 3 D HN 0.157 nan 8.370 nan 0.000 0.483 4 L N 2.851 123.811 121.223 -0.438 0.000 2.741 4 L HA 0.178 4.518 4.340 -0.001 0.000 0.237 4 L C 0.415 177.134 176.870 -0.251 0.000 1.178 4 L CA -0.030 54.428 54.840 -0.636 0.000 0.973 4 L CB -0.778 40.321 42.059 -1.599 0.000 1.255 4 L HN 0.228 nan 8.230 nan 0.000 0.498 5 S N 0.554 116.231 115.700 -0.037 0.000 2.626 5 S HA 0.282 4.751 4.470 -0.001 0.000 0.303 5 S C 1.418 176.070 174.600 0.086 0.000 1.256 5 S CA 0.717 58.994 58.200 0.129 0.000 1.069 5 S CB 0.011 63.263 63.200 0.086 0.000 0.807 5 S HN 0.694 nan 8.310 nan 0.000 0.500 6 G N 2.616 111.482 108.800 0.109 0.000 2.153 6 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 6 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 6 G C -0.167 174.744 174.900 0.018 0.000 0.994 6 G CA 0.487 45.604 45.100 0.028 0.000 0.698 6 G HN 0.618 nan 8.290 nan 0.000 0.521 7 K N -0.931 119.529 120.400 0.101 0.000 2.443 7 K HA 0.753 5.072 4.320 -0.001 0.000 0.251 7 K C -0.049 176.663 176.600 0.186 0.000 0.972 7 K CA -0.544 55.781 56.287 0.062 0.000 0.833 7 K CB 3.121 35.590 32.500 -0.052 0.000 1.317 7 K HN 0.595 nan 8.250 nan 0.000 0.441 8 V N -1.653 118.325 119.914 0.107 0.000 3.001 8 V HA 0.606 4.726 4.120 -0.001 0.000 0.314 8 V C -0.921 175.215 176.094 0.070 0.000 1.099 8 V CA -1.063 61.353 62.300 0.193 0.000 0.989 8 V CB 1.147 33.139 31.823 0.280 0.000 1.040 8 V HN 0.486 nan 8.190 nan 0.000 0.434 9 F N 1.567 121.657 119.950 0.234 0.000 2.438 9 F HA 0.604 5.130 4.527 -0.001 0.000 0.356 9 F C 0.410 176.154 175.800 -0.093 0.000 1.099 9 F CA -0.597 57.361 58.000 -0.071 0.000 1.185 9 F CB 1.419 40.317 39.000 -0.170 0.000 1.115 9 F HN 0.319 nan 8.300 nan 0.000 0.526 10 V N 5.429 125.320 119.914 -0.038 0.000 2.347 10 V HA 0.251 4.370 4.120 -0.001 0.000 0.280 10 V C -0.493 175.401 176.094 -0.333 0.000 1.021 10 V CA -0.789 61.476 62.300 -0.058 0.000 0.847 10 V CB 0.568 32.373 31.823 -0.030 0.000 0.990 10 V HN 0.407 nan 8.190 nan 0.000 0.444 11 F N 6.564 126.517 119.950 0.004 0.000 2.351 11 F HA 0.398 4.925 4.527 -0.001 0.000 0.362 11 F C -1.666 174.009 175.800 -0.209 0.000 1.131 11 F CA -2.351 55.586 58.000 -0.105 0.000 1.187 11 F CB 0.938 39.940 39.000 0.002 0.000 1.434 11 F HN 0.391 nan 8.300 nan 0.000 0.553 12 P HA 0.015 nan 4.420 nan 0.000 0.249 12 P C -0.488 176.768 177.300 -0.074 0.000 1.229 12 P CA 0.428 63.406 63.100 -0.203 0.000 0.788 12 P CB 0.296 31.753 31.700 -0.405 0.000 1.072 13 R N -1.864 118.624 120.500 -0.019 0.000 2.710 13 R HA 0.446 4.785 4.340 -0.001 0.000 0.270 13 R C -1.125 175.188 176.300 0.020 0.000 1.021 13 R CA -0.957 55.167 56.100 0.040 0.000 0.889 13 R CB 0.888 31.287 30.300 0.164 0.000 1.243 13 R HN -0.257 nan 8.270 nan 0.000 0.464 14 E N 1.594 121.796 120.200 0.003 0.000 2.316 14 E HA 0.301 4.650 4.350 -0.001 0.000 0.275 14 E C -1.036 175.584 176.600 0.033 0.000 1.029 14 E CA -0.087 56.311 56.400 -0.005 0.000 0.871 14 E CB 0.832 30.522 29.700 -0.017 0.000 1.022 14 E HN 0.673 nan 8.360 nan 0.000 0.418 15 S N 1.876 117.598 115.700 0.036 0.000 2.643 15 S HA 0.195 4.664 4.470 -0.001 0.000 0.270 15 S C -0.476 174.156 174.600 0.054 0.000 1.166 15 S CA -0.813 57.422 58.200 0.057 0.000 0.815 15 S CB 1.481 64.734 63.200 0.088 0.000 1.139 15 S HN 0.327 nan 8.310 nan 0.000 0.472 16 V N 0.813 120.775 119.914 0.081 0.000 3.444 16 V HA 0.315 4.434 4.120 -0.001 0.000 0.308 16 V C 0.904 177.105 176.094 0.178 0.000 1.371 16 V CA 1.284 63.655 62.300 0.118 0.000 1.141 16 V CB -0.325 31.571 31.823 0.122 0.000 1.037 16 V HN 1.052 nan 8.190 nan 0.000 0.433 17 T N -0.841 113.796 114.554 0.137 0.000 3.125 17 T HA 0.187 4.537 4.350 -0.001 0.000 0.252 17 T C 0.193 175.031 174.700 0.230 0.000 0.981 17 T CA -0.048 62.175 62.100 0.205 0.000 1.069 17 T CB 0.192 69.158 68.868 0.165 0.000 1.091 17 T HN 0.390 nan 8.240 nan 0.000 0.460 18 D N 3.402 123.895 120.400 0.155 0.000 2.401 18 D HA 0.241 4.880 4.640 -0.001 0.000 0.254 18 D C 0.051 176.455 176.300 0.174 0.000 1.192 18 D CA 0.466 54.564 54.000 0.164 0.000 0.885 18 D CB 0.315 41.228 40.800 0.189 0.000 1.147 18 D HN 0.614 nan 8.370 nan 0.000 0.478 19 H N -1.651 117.412 119.070 -0.012 0.000 3.003 19 H HA 0.494 5.049 4.556 -0.001 0.000 0.327 19 H C -1.716 173.604 175.328 -0.013 0.000 1.353 19 H CA -0.986 55.033 56.048 -0.048 0.000 1.142 19 H CB 0.323 29.861 29.762 -0.373 0.000 1.864 19 H HN 0.047 nan 8.280 nan 0.000 0.529 20 V N 2.255 122.163 119.914 -0.010 0.000 2.448 20 V HA 0.220 4.340 4.120 -0.001 0.000 0.295 20 V C -0.210 175.846 176.094 -0.063 0.000 1.025 20 V CA -0.962 61.216 62.300 -0.204 0.000 0.859 20 V CB 1.407 32.908 31.823 -0.538 0.000 0.988 20 V HN 0.637 nan 8.190 nan 0.000 0.431 21 N N 3.886 122.563 118.700 -0.038 0.000 2.472 21 N HA 0.453 5.193 4.740 -0.001 0.000 0.277 21 N C -0.878 174.637 175.510 0.008 0.000 1.081 21 N CA -0.438 52.615 53.050 0.004 0.000 0.973 21 N CB 1.712 40.203 38.487 0.008 0.000 1.105 21 N HN 0.358 nan 8.380 nan 0.000 0.470 22 L N 3.199 124.418 121.223 -0.007 0.000 2.287 22 L HA 0.505 4.844 4.340 -0.001 0.000 0.287 22 L C 0.025 176.895 176.870 0.001 0.000 1.022 22 L CA -0.367 54.498 54.840 0.042 0.000 0.814 22 L CB 0.898 43.002 42.059 0.075 0.000 1.217 22 L HN 0.404 nan 8.230 nan 0.000 0.420 23 I N 2.292 122.862 120.570 -0.000 0.000 2.321 23 I HA 0.346 4.516 4.170 -0.001 0.000 0.291 23 I C 0.357 176.478 176.117 0.006 0.000 0.998 23 I CA -0.257 61.028 61.300 -0.026 0.000 1.227 23 I CB 1.722 39.682 38.000 -0.066 0.000 1.368 23 I HN 0.509 nan 8.210 nan 0.000 0.466 24 T N 6.306 120.878 114.554 0.030 0.000 2.855 24 T HA 0.511 4.860 4.350 -0.001 0.000 0.281 24 T C -2.244 172.500 174.700 0.073 0.000 1.007 24 T CA -1.775 60.368 62.100 0.071 0.000 1.009 24 T CB 1.477 70.409 68.868 0.106 0.000 0.983 24 T HN 0.415 nan 8.240 nan 0.000 0.455 25 P HA 0.298 nan 4.420 nan 0.000 0.226 25 P C -0.809 176.544 177.300 0.089 0.000 1.758 25 P CA -0.303 62.851 63.100 0.090 0.000 0.896 25 P CB -0.520 31.241 31.700 0.101 0.000 1.784 26 L N -0.077 121.202 121.223 0.093 0.000 2.319 26 L HA 0.328 4.667 4.340 -0.001 0.000 0.281 26 L C 0.771 177.698 176.870 0.095 0.000 1.005 26 L CA 0.012 54.916 54.840 0.108 0.000 0.828 26 L CB 1.342 43.488 42.059 0.144 0.000 1.227 26 L HN -0.121 nan 8.230 nan 0.000 0.415 27 E N 3.121 123.372 120.200 0.086 0.000 2.511 27 E HA 0.147 4.497 4.350 -0.001 0.000 0.209 27 E C -0.231 176.415 176.600 0.076 0.000 0.986 27 E CA -0.152 56.291 56.400 0.071 0.000 0.974 27 E CB 0.654 30.386 29.700 0.053 0.000 1.030 27 E HN 0.448 nan 8.360 nan 0.000 0.490 28 K N 2.555 123.013 120.400 0.097 0.000 2.201 28 K HA 0.264 4.583 4.320 -0.001 0.000 0.278 28 K C -2.578 174.108 176.600 0.144 0.000 1.027 28 K CA -2.148 54.203 56.287 0.105 0.000 0.909 28 K CB 1.134 33.702 32.500 0.113 0.000 1.062 28 K HN -0.168 nan 8.250 nan 0.000 0.465 29 P HA -0.010 nan 4.420 nan 0.000 0.267 29 P C -0.727 176.739 177.300 0.276 0.000 1.200 29 P CA 0.131 63.348 63.100 0.195 0.000 0.772 29 P CB 0.458 32.248 31.700 0.150 0.000 0.855 30 L N 2.661 124.062 121.223 0.296 0.000 2.276 30 L HA 0.254 4.594 4.340 -0.001 0.000 0.286 30 L C 1.650 178.741 176.870 0.368 0.000 1.061 30 L CA 0.018 55.055 54.840 0.329 0.000 0.807 30 L CB 0.814 43.064 42.059 0.319 0.000 1.177 30 L HN 0.481 nan 8.230 nan 0.000 0.429 31 Q N 1.643 121.597 119.800 0.256 0.000 2.324 31 Q HA 0.139 4.478 4.340 -0.001 0.000 0.207 31 Q C -0.222 175.764 176.000 -0.024 0.000 0.928 31 Q CA 0.580 56.388 55.803 0.008 0.000 0.890 31 Q CB 0.733 29.444 28.738 -0.045 0.000 1.001 31 Q HN 0.637 nan 8.270 nan 0.000 0.517 32 N N -0.247 118.519 118.700 0.110 0.000 2.225 32 N HA 0.387 5.126 4.740 -0.001 0.000 0.298 32 N C -1.266 174.424 175.510 0.300 0.000 1.076 32 N CA -0.353 52.736 53.050 0.065 0.000 0.792 32 N CB 1.877 40.353 38.487 -0.018 0.000 1.498 32 N HN 0.070 nan 8.380 nan 0.000 0.474 33 F N -1.804 118.244 119.950 0.162 0.000 2.693 33 F HA 0.709 5.235 4.527 -0.001 0.000 0.309 33 F C -1.246 174.655 175.800 0.169 0.000 1.129 33 F CA -0.656 57.456 58.000 0.188 0.000 0.948 33 F CB 1.522 40.636 39.000 0.191 0.000 1.315 33 F HN 0.144 nan 8.300 nan 0.000 0.447 34 T N 3.340 118.135 114.554 0.402 0.000 2.886 34 T HA 0.655 5.005 4.350 -0.001 0.000 0.292 34 T C -1.849 173.220 174.700 0.615 0.000 1.012 34 T CA -0.452 61.839 62.100 0.319 0.000 0.982 34 T CB 1.681 70.632 68.868 0.138 0.000 1.018 34 T HN 0.825 nan 8.240 nan 0.000 0.451 35 L N 3.008 124.503 121.223 0.454 0.000 2.381 35 L HA 0.810 5.149 4.340 -0.001 0.000 0.274 35 L C -1.375 175.677 176.870 0.304 0.000 0.988 35 L CA -0.248 54.800 54.840 0.346 0.000 0.824 35 L CB 0.973 43.106 42.059 0.124 0.000 1.263 35 L HN 0.825 nan 8.230 nan 0.000 0.410 36 c N 4.860 123.691 118.600 0.384 0.000 2.712 36 c HA 0.927 5.496 4.570 -0.001 0.000 0.308 36 c C -0.758 173.488 174.090 0.260 0.000 1.201 36 c CA -0.767 55.685 56.329 0.206 0.000 1.554 36 c CB 0.948 43.705 42.510 0.411 0.000 2.117 36 c HN 0.820 nan 8.230 nan 0.000 0.480 37 F N -0.545 119.350 119.950 -0.091 0.000 2.807 37 F HA 0.697 5.224 4.527 -0.001 0.000 0.316 37 F C -1.088 174.670 175.800 -0.069 0.000 1.162 37 F CA -1.189 56.768 58.000 -0.072 0.000 0.910 37 F CB 0.916 39.880 39.000 -0.059 0.000 1.314 37 F HN 0.380 nan 8.300 nan 0.000 0.454 38 R N 1.228 121.889 120.500 0.267 0.000 2.514 38 R HA 0.897 5.237 4.340 -0.001 0.000 0.301 38 R C -1.200 175.453 176.300 0.589 0.000 0.962 38 R CA -0.965 55.375 56.100 0.399 0.000 0.882 38 R CB 1.925 32.483 30.300 0.430 0.000 1.143 38 R HN 1.015 nan 8.270 nan 0.000 0.452 39 A N 2.433 125.568 122.820 0.525 0.000 2.435 39 A HA 0.560 4.880 4.320 -0.001 0.000 0.304 39 A C -2.024 175.679 177.584 0.199 0.000 1.064 39 A CA -0.479 51.837 52.037 0.465 0.000 0.727 39 A CB 1.574 20.872 19.000 0.496 0.000 1.284 39 A HN 0.636 nan 8.150 nan 0.000 0.415 40 Y N 1.207 121.419 120.300 -0.145 0.000 2.315 40 Y HA 0.652 5.201 4.550 -0.001 0.000 0.324 40 Y C -0.548 175.219 175.900 -0.221 0.000 1.062 40 Y CA -0.970 56.838 58.100 -0.485 0.000 1.159 40 Y CB 1.630 39.200 38.460 -1.483 0.000 1.145 40 Y HN 0.916 nan 8.280 nan 0.000 0.442 41 S N 3.611 119.227 115.700 -0.140 0.000 2.536 41 S HA 0.437 4.906 4.470 -0.001 0.000 0.271 41 S C -0.923 173.532 174.600 -0.241 0.000 1.134 41 S CA -0.576 57.419 58.200 -0.342 0.000 0.897 41 S CB 0.935 63.883 63.200 -0.419 0.000 1.094 41 S HN 0.673 nan 8.310 nan 0.000 0.473 42 D N 3.352 123.566 120.400 -0.311 0.000 2.463 42 D HA 0.224 4.863 4.640 -0.001 0.000 0.224 42 D C 0.208 176.567 176.300 0.098 0.000 1.174 42 D CA -0.274 53.614 54.000 -0.186 0.000 0.829 42 D CB -0.302 40.296 40.800 -0.337 0.000 0.993 42 D HN 0.409 nan 8.370 nan 0.000 0.497 43 L N 0.557 121.798 121.223 0.029 0.000 2.416 43 L HA 0.143 4.482 4.340 -0.001 0.000 0.272 43 L C 1.179 178.200 176.870 0.252 0.000 1.161 43 L CA -0.110 54.774 54.840 0.074 0.000 0.845 43 L CB 1.239 43.221 42.059 -0.128 0.000 1.119 43 L HN 0.005 nan 8.230 nan 0.000 0.464 44 S N 1.163 116.927 115.700 0.106 0.000 2.475 44 S HA 0.060 4.529 4.470 -0.001 0.000 0.224 44 S C 0.709 175.265 174.600 -0.074 0.000 1.042 44 S CA -0.134 58.002 58.200 -0.107 0.000 0.935 44 S CB 0.174 63.291 63.200 -0.139 0.000 0.801 44 S HN 0.663 nan 8.310 nan 0.000 0.509 45 R N 1.506 122.009 120.500 0.006 0.000 2.738 45 R HA 0.626 4.966 4.340 -0.001 0.000 0.275 45 R C 0.152 176.455 176.300 0.005 0.000 1.121 45 R CA -0.206 55.894 56.100 0.000 0.000 1.207 45 R CB 0.106 30.419 30.300 0.023 0.000 1.141 45 R HN 0.066 nan 8.270 nan 0.000 0.571 46 A N 0.838 123.619 122.820 -0.065 0.000 2.445 46 A HA 0.355 4.674 4.320 -0.001 0.000 0.242 46 A C -0.865 176.614 177.584 -0.174 0.000 1.075 46 A CA -0.224 51.663 52.037 -0.250 0.000 0.777 46 A CB -0.251 18.652 19.000 -0.161 0.000 1.013 46 A HN 0.736 nan 8.150 nan 0.000 0.493 47 Y N -0.583 119.445 120.300 -0.454 0.000 2.581 47 Y HA 0.654 5.204 4.550 -0.001 0.000 0.337 47 Y C -0.166 175.522 175.900 -0.352 0.000 1.108 47 Y CA -0.833 57.102 58.100 -0.275 0.000 1.033 47 Y CB 0.794 39.234 38.460 -0.033 0.000 1.318 47 Y HN 0.589 nan 8.280 nan 0.000 0.459 48 S N 1.949 117.733 115.700 0.139 0.000 2.523 48 S HA 0.340 4.809 4.470 -0.001 0.000 0.275 48 S C 0.139 174.863 174.600 0.206 0.000 1.281 48 S CA -0.509 57.825 58.200 0.224 0.000 1.050 48 S CB 0.552 63.903 63.200 0.251 0.000 0.937 48 S HN 0.699 nan 8.310 nan 0.000 0.492 49 L N 4.067 125.406 121.223 0.192 0.000 2.253 49 L HA 0.528 4.868 4.340 -0.001 0.000 0.205 49 L C 0.042 176.860 176.870 -0.087 0.000 1.078 49 L CA 1.055 55.909 54.840 0.022 0.000 0.805 49 L CB -0.596 41.618 42.059 0.258 0.000 0.963 49 L HN 0.797 nan 8.230 nan 0.000 0.459 50 F N -0.383 119.520 119.950 -0.079 0.000 2.787 50 F HA 0.395 4.921 4.527 -0.001 0.000 0.340 50 F C -0.419 175.412 175.800 0.053 0.000 1.232 50 F CA -0.638 57.313 58.000 -0.081 0.000 1.051 50 F CB 1.383 40.333 39.000 -0.083 0.000 1.330 50 F HN -0.262 nan 8.300 nan 0.000 0.522 51 S N 6.002 121.535 115.700 -0.278 0.000 2.498 51 S HA 0.529 4.999 4.470 -0.001 0.000 0.317 51 S C -1.923 172.564 174.600 -0.189 0.000 1.090 51 S CA -0.304 57.828 58.200 -0.114 0.000 1.089 51 S CB 0.702 63.867 63.200 -0.057 0.000 0.997 51 S HN 0.595 nan 8.310 nan 0.000 0.470 52 Y N 5.485 125.691 120.300 -0.158 0.000 2.349 52 Y HA 0.601 5.150 4.550 -0.001 0.000 0.324 52 Y C -1.134 174.763 175.900 -0.005 0.000 1.005 52 Y CA -0.940 57.093 58.100 -0.111 0.000 1.240 52 Y CB 0.704 39.159 38.460 -0.009 0.000 1.117 52 Y HN 0.675 nan 8.280 nan 0.000 0.463 53 N N 2.415 121.148 118.700 0.055 0.000 2.335 53 N HA 0.607 5.346 4.740 -0.001 0.000 0.304 53 N C -0.780 174.825 175.510 0.159 0.000 1.135 53 N CA -0.380 52.749 53.050 0.131 0.000 0.817 53 N CB 2.043 40.593 38.487 0.106 0.000 1.294 53 N HN 0.652 nan 8.380 nan 0.000 0.497 54 T N -1.726 112.935 114.554 0.178 0.000 2.926 54 T HA 0.346 4.696 4.350 -0.001 0.000 0.289 54 T C -0.244 174.355 174.700 -0.169 0.000 1.054 54 T CA -0.858 61.287 62.100 0.075 0.000 1.015 54 T CB 1.103 70.002 68.868 0.052 0.000 1.167 54 T HN 0.111 nan 8.240 nan 0.000 0.526 55 Q N 0.628 120.030 119.800 -0.664 0.000 2.339 55 Q HA 0.251 4.590 4.340 -0.001 0.000 0.308 55 Q C 1.529 177.386 176.000 -0.237 0.000 1.097 55 Q CA 1.922 57.337 55.803 -0.647 0.000 1.007 55 Q CB -0.086 28.275 28.738 -0.629 0.000 1.051 55 Q HN 1.402 nan 8.270 nan 0.000 0.381 56 G N 4.174 112.890 108.800 -0.139 0.000 2.155 56 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.257 56 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.257 56 G C 0.183 175.075 174.900 -0.014 0.000 0.983 56 G CA 0.460 45.525 45.100 -0.058 0.000 0.676 56 G HN 0.527 nan 8.290 nan 0.000 0.528 57 R N 0.132 120.634 120.500 0.003 0.000 2.521 57 R HA 0.381 4.720 4.340 -0.001 0.000 0.295 57 R C -1.167 175.169 176.300 0.060 0.000 1.183 57 R CA -0.748 55.379 56.100 0.044 0.000 0.957 57 R CB 1.049 31.395 30.300 0.076 0.000 1.171 57 R HN 0.227 nan 8.270 nan 0.000 0.494 58 D N 1.479 121.901 120.400 0.037 0.000 2.304 58 D HA 0.094 4.733 4.640 -0.001 0.000 0.247 58 D C -0.080 176.229 176.300 0.014 0.000 1.089 58 D CA 0.328 54.339 54.000 0.018 0.000 0.910 58 D CB 0.686 41.476 40.800 -0.017 0.000 1.199 58 D HN 0.422 nan 8.370 nan 0.000 0.426 59 N N 1.675 120.369 118.700 -0.011 0.000 2.727 59 N HA -0.227 4.512 4.740 -0.001 0.000 0.249 59 N C 0.532 176.084 175.510 0.071 0.000 1.048 59 N CA 0.920 53.949 53.050 -0.034 0.000 0.714 59 N CB -1.093 37.274 38.487 -0.200 0.000 0.959 59 N HN 0.573 nan 8.380 nan 0.000 0.544 60 E N 0.069 120.349 120.200 0.133 0.000 2.077 60 E HA -0.005 4.344 4.350 -0.001 0.000 0.193 60 E C 0.403 177.050 176.600 0.079 0.000 0.989 60 E CA 1.025 57.527 56.400 0.169 0.000 0.800 60 E CB 0.154 30.033 29.700 0.298 0.000 0.746 60 E HN 0.440 nan 8.360 nan 0.000 0.452 61 L N 0.237 121.514 121.223 0.089 0.000 2.528 61 L HA 0.522 4.862 4.340 -0.001 0.000 0.267 61 L C -2.141 174.834 176.870 0.174 0.000 0.961 61 L CA -1.024 53.791 54.840 -0.042 0.000 0.866 61 L CB 1.630 43.350 42.059 -0.565 0.000 1.248 61 L HN 0.025 nan 8.230 nan 0.000 0.404 62 L N 5.744 127.119 121.223 0.252 0.000 2.464 62 L HA 0.787 5.126 4.340 -0.001 0.000 0.266 62 L C -1.574 175.574 176.870 0.464 0.000 0.965 62 L CA -0.345 54.690 54.840 0.325 0.000 0.833 62 L CB 2.405 44.550 42.059 0.143 0.000 1.296 62 L HN 0.358 nan 8.230 nan 0.000 0.405 63 V N 5.346 125.563 119.914 0.505 0.000 2.347 63 V HA 0.433 4.552 4.120 -0.001 0.000 0.280 63 V C -1.183 175.235 176.094 0.540 0.000 1.021 63 V CA -0.425 62.219 62.300 0.574 0.000 0.847 63 V CB 1.085 33.278 31.823 0.616 0.000 0.990 63 V HN 0.699 nan 8.190 nan 0.000 0.444 64 Y N 4.237 124.755 120.300 0.363 0.000 2.373 64 Y HA 0.506 5.055 4.550 -0.002 0.000 0.336 64 Y C -0.057 175.881 175.900 0.063 0.000 0.979 64 Y CA -1.088 57.138 58.100 0.210 0.000 1.080 64 Y CB 1.826 40.451 38.460 0.275 0.000 1.190 64 Y HN 0.607 nan 8.280 nan 0.000 0.446 65 K N 5.291 125.406 120.400 -0.474 0.000 2.268 65 K HA 0.202 4.522 4.320 -0.001 0.000 0.276 65 K C 0.462 176.624 176.600 -0.730 0.000 1.080 65 K CA -0.230 55.655 56.287 -0.669 0.000 0.910 65 K CB 0.735 32.650 32.500 -0.974 0.000 1.163 65 K HN 0.739 nan 8.250 nan 0.000 0.465 66 E N 3.940 123.905 120.200 -0.391 0.000 2.051 66 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 66 E C 0.241 176.682 176.600 -0.264 0.000 0.991 66 E CA 1.323 57.600 56.400 -0.205 0.000 0.799 66 E CB 0.009 29.673 29.700 -0.061 0.000 0.748 66 E HN 0.702 nan 8.360 nan 0.000 0.449 67 R N -1.708 118.598 120.500 -0.325 0.000 2.752 67 R HA 0.368 4.707 4.340 -0.001 0.000 0.277 67 R C -0.763 175.331 176.300 -0.342 0.000 1.024 67 R CA -0.754 55.172 56.100 -0.289 0.000 0.866 67 R CB 0.715 30.893 30.300 -0.203 0.000 1.278 67 R HN -0.194 nan 8.270 nan 0.000 0.473 68 V N 1.347 121.076 119.914 -0.309 0.000 2.681 68 V HA 0.169 4.288 4.120 -0.001 0.000 0.306 68 V C 1.549 177.511 176.094 -0.221 0.000 1.077 68 V CA 2.169 64.312 62.300 -0.262 0.000 1.224 68 V CB 0.531 32.184 31.823 -0.285 0.000 0.879 68 V HN 1.089 nan 8.190 nan 0.000 0.494 69 G N 3.633 112.315 108.800 -0.198 0.000 2.148 69 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.254 69 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.254 69 G C -0.029 174.762 174.900 -0.182 0.000 0.981 69 G CA 0.425 45.454 45.100 -0.119 0.000 0.670 69 G HN 0.774 nan 8.290 nan 0.000 0.528 70 E N -0.808 119.147 120.200 -0.408 0.000 2.274 70 E HA 0.609 4.958 4.350 -0.001 0.000 0.269 70 E C -1.379 174.853 176.600 -0.614 0.000 0.891 70 E CA -0.800 55.387 56.400 -0.355 0.000 0.784 70 E CB 1.294 30.848 29.700 -0.244 0.000 1.225 70 E HN 0.225 nan 8.360 nan 0.000 0.412 71 Y N 0.801 120.889 120.300 -0.354 0.000 2.391 71 Y HA 0.429 4.979 4.550 -0.000 0.000 0.341 71 Y C -0.109 175.549 175.900 -0.402 0.000 0.965 71 Y CA -0.647 57.136 58.100 -0.528 0.000 1.067 71 Y CB 2.413 40.202 38.460 -1.118 0.000 1.199 71 Y HN 0.276 nan 8.280 nan 0.000 0.450 72 S N 3.484 119.240 115.700 0.093 0.000 2.482 72 S HA 0.597 5.066 4.470 -0.001 0.000 0.303 72 S C -1.487 173.432 174.600 0.531 0.000 1.091 72 S CA -0.608 57.747 58.200 0.259 0.000 1.057 72 S CB 1.277 64.604 63.200 0.212 0.000 1.031 72 S HN 0.513 nan 8.310 nan 0.000 0.485 73 L N 3.905 125.400 121.223 0.455 0.000 2.313 73 L HA 0.618 4.957 4.340 -0.001 0.000 0.283 73 L C -1.871 175.056 176.870 0.094 0.000 1.013 73 L CA -0.329 54.721 54.840 0.350 0.000 0.816 73 L CB 0.614 42.787 42.059 0.191 0.000 1.236 73 L HN 0.585 nan 8.230 nan 0.000 0.419 74 Y N 5.640 126.011 120.300 0.119 0.000 2.341 74 Y HA 0.619 5.169 4.550 -0.002 0.000 0.337 74 Y C -0.143 175.719 175.900 -0.065 0.000 1.014 74 Y CA -0.695 57.421 58.100 0.028 0.000 1.111 74 Y CB 1.556 40.031 38.460 0.025 0.000 1.194 74 Y HN 0.317 nan 8.280 nan 0.000 0.462 75 I N 2.360 122.900 120.570 -0.051 0.000 2.447 75 I HA 0.285 4.454 4.170 -0.001 0.000 0.287 75 I C 0.678 176.625 176.117 -0.283 0.000 1.023 75 I CA -0.811 60.325 61.300 -0.274 0.000 1.083 75 I CB 1.248 38.815 38.000 -0.722 0.000 1.245 75 I HN 0.859 nan 8.210 nan 0.000 0.434 76 G N 6.226 114.906 108.800 -0.200 0.000 2.395 76 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.300 76 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.300 76 G C 0.990 175.795 174.900 -0.159 0.000 0.998 76 G CA 1.071 46.002 45.100 -0.281 0.000 1.046 76 G HN 0.880 nan 8.290 nan 0.000 0.513 77 R N -2.582 117.946 120.500 0.047 0.000 3.746 77 R HA -0.199 4.140 4.340 -0.001 0.000 0.465 77 R C 0.976 177.459 176.300 0.304 0.000 0.725 77 R CA 1.965 58.170 56.100 0.176 0.000 1.545 77 R CB -1.617 28.761 30.300 0.130 0.000 2.197 77 R HN 0.799 nan 8.270 nan 0.000 0.438 78 H N 0.560 119.615 119.070 -0.025 0.000 2.547 78 H HA 0.402 4.958 4.556 -0.001 0.000 0.362 78 H C 0.132 175.375 175.328 -0.142 0.000 1.181 78 H CA -0.467 55.538 56.048 -0.072 0.000 1.376 78 H CB 1.132 30.820 29.762 -0.123 0.000 1.488 78 H HN -0.084 nan 8.280 nan 0.000 0.583 79 K N 1.940 122.255 120.400 -0.140 0.000 2.468 79 K HA 0.353 4.672 4.320 -0.001 0.000 0.252 79 K C -1.414 175.062 176.600 -0.208 0.000 0.932 79 K CA -0.656 55.379 56.287 -0.420 0.000 0.794 79 K CB 2.023 34.057 32.500 -0.777 0.000 1.241 79 K HN 0.481 nan 8.250 nan 0.000 0.428 80 V N -0.659 119.168 119.914 -0.146 0.000 2.914 80 V HA 0.751 4.871 4.120 -0.001 0.000 0.314 80 V C -0.756 175.354 176.094 0.025 0.000 1.084 80 V CA -0.514 61.771 62.300 -0.024 0.000 0.963 80 V CB 1.830 33.688 31.823 0.059 0.000 1.025 80 V HN 0.752 nan 8.190 nan 0.000 0.432 81 T N 2.125 116.701 114.554 0.036 0.000 2.921 81 T HA 0.673 5.022 4.350 -0.001 0.000 0.297 81 T C -0.529 174.189 174.700 0.030 0.000 1.013 81 T CA -0.392 61.726 62.100 0.030 0.000 0.990 81 T CB 1.684 70.539 68.868 -0.022 0.000 1.023 81 T HN 0.914 nan 8.240 nan 0.000 0.447 82 S N 2.242 117.942 115.700 -0.001 0.000 2.542 82 S HA 0.575 5.044 4.470 -0.001 0.000 0.293 82 S C -0.665 173.903 174.600 -0.053 0.000 1.089 82 S CA -1.063 57.131 58.200 -0.010 0.000 0.961 82 S CB 1.599 64.835 63.200 0.060 0.000 1.062 82 S HN 0.515 nan 8.310 nan 0.000 0.483 83 K N 1.070 121.449 120.400 -0.035 0.000 2.156 83 K HA 0.815 5.134 4.320 -0.001 0.000 0.250 83 K C -1.208 175.384 176.600 -0.015 0.000 0.955 83 K CA -0.807 55.461 56.287 -0.033 0.000 0.855 83 K CB 2.070 34.546 32.500 -0.039 0.000 1.101 83 K HN 0.317 nan 8.250 nan 0.000 0.434 84 V N 2.959 122.878 119.914 0.009 0.000 3.120 84 V HA 0.391 4.510 4.120 -0.001 0.000 0.303 84 V C -1.449 174.659 176.094 0.024 0.000 1.238 84 V CA -0.914 61.396 62.300 0.017 0.000 1.008 84 V CB 2.031 33.879 31.823 0.041 0.000 1.064 84 V HN 0.643 nan 8.190 nan 0.000 0.434 85 I N 5.486 126.066 120.570 0.017 0.000 2.396 85 I HA 0.422 4.591 4.170 -0.001 0.000 0.289 85 I C 0.200 176.346 176.117 0.050 0.000 1.056 85 I CA 0.359 61.674 61.300 0.025 0.000 1.365 85 I CB 0.609 38.618 38.000 0.016 0.000 1.407 85 I HN 0.775 nan 8.210 nan 0.000 0.509 86 E N 5.735 125.976 120.200 0.068 0.000 2.408 86 E HA 0.539 4.888 4.350 -0.001 0.000 0.275 86 E C -1.435 175.233 176.600 0.113 0.000 0.935 86 E CA -1.251 55.209 56.400 0.100 0.000 0.775 86 E CB 1.777 31.564 29.700 0.146 0.000 1.277 86 E HN 0.302 nan 8.360 nan 0.000 0.455 87 K N 0.656 121.130 120.400 0.123 0.000 2.107 87 K HA 0.453 4.772 4.320 -0.001 0.000 0.251 87 K C -1.159 175.575 176.600 0.223 0.000 1.012 87 K CA -0.470 55.900 56.287 0.139 0.000 0.920 87 K CB 0.647 33.204 32.500 0.095 0.000 1.033 87 K HN 0.452 nan 8.250 nan 0.000 0.478 88 F N 2.584 122.564 119.950 0.049 0.000 2.574 88 F HA 0.387 4.914 4.527 -0.001 0.000 0.313 88 F C -2.349 173.479 175.800 0.048 0.000 1.130 88 F CA -1.943 56.089 58.000 0.053 0.000 0.936 88 F CB 1.076 40.097 39.000 0.034 0.000 1.219 88 F HN 0.410 nan 8.300 nan 0.000 0.445 89 P HA 0.756 nan 4.420 nan 0.000 0.279 89 P C -1.798 175.446 177.300 -0.093 0.000 1.252 89 P CA -0.522 62.167 63.100 -0.684 0.000 0.811 89 P CB 1.689 32.927 31.700 -0.770 0.000 1.035 90 A N 1.601 124.475 122.820 0.089 0.000 2.589 90 A HA 0.612 4.931 4.320 -0.001 0.000 0.296 90 A C -3.036 174.586 177.584 0.063 0.000 1.062 90 A CA -1.334 50.750 52.037 0.079 0.000 0.686 90 A CB 0.708 19.752 19.000 0.073 0.000 1.282 90 A HN 0.342 nan 8.150 nan 0.000 0.404 91 P HA 0.293 nan 4.420 nan 0.000 0.265 91 P C -0.645 176.709 177.300 0.090 0.000 1.187 91 P CA 0.127 63.078 63.100 -0.248 0.000 0.766 91 P CB 0.785 32.368 31.700 -0.196 0.000 0.820 92 V N 3.205 123.235 119.914 0.194 0.000 2.841 92 V HA 0.351 4.470 4.120 -0.001 0.000 0.310 92 V C -1.182 175.070 176.094 0.263 0.000 1.090 92 V CA -0.669 61.765 62.300 0.223 0.000 0.930 92 V CB 1.888 33.844 31.823 0.221 0.000 1.014 92 V HN 0.594 nan 8.190 nan 0.000 0.425 93 H N 6.418 125.562 119.070 0.124 0.000 2.476 93 H HA 0.582 5.137 4.556 -0.001 0.000 0.328 93 H C -1.303 173.952 175.328 -0.121 0.000 1.073 93 H CA -0.431 55.658 56.048 0.068 0.000 1.229 93 H CB 1.571 31.483 29.762 0.249 0.000 1.432 93 H HN 0.593 nan 8.280 nan 0.000 0.477 94 I N 4.998 125.091 120.570 -0.794 0.000 2.436 94 I HA 0.197 4.367 4.170 -0.001 0.000 0.289 94 I C -0.513 175.201 176.117 -0.671 0.000 1.010 94 I CA -0.553 60.335 61.300 -0.686 0.000 1.098 94 I CB 1.653 39.149 38.000 -0.839 0.000 1.266 94 I HN 0.467 nan 8.210 nan 0.000 0.434 95 c N 5.644 124.104 118.600 -0.233 0.000 2.408 95 c HA 0.703 5.273 4.570 -0.001 0.000 0.321 95 c C -0.231 173.871 174.090 0.019 0.000 1.245 95 c CA -0.665 55.619 56.329 -0.075 0.000 1.523 95 c CB 1.720 44.222 42.510 -0.014 0.000 2.178 95 c HN 0.559 nan 8.230 nan 0.000 0.488 96 V N 4.513 124.401 119.914 -0.043 0.000 2.588 96 V HA 0.858 4.977 4.120 -0.001 0.000 0.304 96 V C -0.247 175.750 176.094 -0.162 0.000 1.042 96 V CA 0.110 62.271 62.300 -0.230 0.000 0.877 96 V CB 2.244 33.728 31.823 -0.565 0.000 0.996 96 V HN 1.059 nan 8.190 nan 0.000 0.425 97 S N 5.409 120.967 115.700 -0.236 0.000 2.600 97 S HA 0.841 5.311 4.470 -0.001 0.000 0.300 97 S C -1.365 172.992 174.600 -0.405 0.000 1.087 97 S CA -0.688 57.290 58.200 -0.370 0.000 0.965 97 S CB 1.955 65.036 63.200 -0.200 0.000 1.089 97 S HN 1.157 nan 8.310 nan 0.000 0.496 98 W N 1.240 122.020 121.300 -0.865 0.000 3.138 98 W HA 0.619 5.279 4.660 -0.001 0.000 0.331 98 W C -1.619 174.686 176.519 -0.357 0.000 1.166 98 W CA -0.445 56.573 57.345 -0.545 0.000 1.212 98 W CB 1.477 30.648 29.460 -0.482 0.000 1.399 98 W HN 0.923 nan 8.180 nan 0.000 0.514 99 E N 3.656 123.175 120.200 -1.134 0.000 2.216 99 E HA 0.245 4.595 4.350 -0.001 0.000 0.260 99 E C 0.093 175.858 176.600 -1.391 0.000 0.880 99 E CA -0.114 55.710 56.400 -0.960 0.000 0.765 99 E CB 2.293 31.682 29.700 -0.519 0.000 1.174 99 E HN 0.427 nan 8.360 nan 0.000 0.417 100 S N 2.758 117.673 115.700 -1.309 0.000 2.356 100 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 100 S C 1.866 176.159 174.600 -0.512 0.000 1.032 100 S CA 2.228 59.822 58.200 -1.009 0.000 1.005 100 S CB -0.222 62.544 63.200 -0.723 0.000 0.867 100 S HN 0.660 nan 8.310 nan 0.000 0.449 101 S N 1.089 116.550 115.700 -0.398 0.000 2.387 101 S HA -0.126 4.343 4.470 -0.001 0.000 0.230 101 S C 1.971 176.459 174.600 -0.187 0.000 1.035 101 S CA 1.824 59.885 58.200 -0.233 0.000 1.014 101 S CB -0.788 62.304 63.200 -0.180 0.000 0.836 101 S HN 0.770 nan 8.310 nan 0.000 0.466 102 S N -0.672 114.884 115.700 -0.239 0.000 2.524 102 S HA 0.534 5.003 4.470 -0.001 0.000 0.222 102 S C 1.688 176.197 174.600 -0.150 0.000 1.040 102 S CA 0.628 58.729 58.200 -0.166 0.000 0.915 102 S CB -0.095 63.012 63.200 -0.155 0.000 0.831 102 S HN 1.524 nan 8.310 nan 0.000 0.492 103 G N 1.506 110.150 108.800 -0.260 0.000 2.205 103 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.261 103 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.261 103 G C 0.043 174.900 174.900 -0.073 0.000 0.980 103 G CA 0.134 45.171 45.100 -0.105 0.000 0.632 103 G HN 0.497 nan 8.290 nan 0.000 0.533 104 I N 1.948 122.407 120.570 -0.186 0.000 2.587 104 I HA 0.447 4.616 4.170 -0.001 0.000 0.284 104 I C 0.987 177.074 176.117 -0.051 0.000 1.134 104 I CA 0.231 61.478 61.300 -0.089 0.000 1.410 104 I CB 0.427 38.362 38.000 -0.108 0.000 1.392 104 I HN 0.445 nan 8.210 nan 0.000 0.545 105 A N 7.047 129.912 122.820 0.075 0.000 2.304 105 A HA 0.569 4.888 4.320 -0.001 0.000 0.323 105 A C -0.067 177.498 177.584 -0.031 0.000 1.195 105 A CA -0.591 51.486 52.037 0.066 0.000 0.826 105 A CB 0.749 19.827 19.000 0.130 0.000 1.184 105 A HN 0.739 nan 8.150 nan 0.000 0.496 106 E N 1.651 121.794 120.200 -0.095 0.000 2.182 106 E HA 0.419 4.768 4.350 -0.001 0.000 0.258 106 E C -1.644 174.888 176.600 -0.113 0.000 0.879 106 E CA -0.196 56.162 56.400 -0.070 0.000 0.754 106 E CB 1.191 30.941 29.700 0.083 0.000 1.162 106 E HN 0.575 nan 8.360 nan 0.000 0.419 107 F N 2.227 122.126 119.950 -0.086 0.000 2.394 107 F HA 0.354 4.881 4.527 -0.001 0.000 0.340 107 F C -0.430 175.236 175.800 -0.224 0.000 1.105 107 F CA -0.175 57.775 58.000 -0.083 0.000 1.124 107 F CB 0.729 39.661 39.000 -0.113 0.000 1.145 107 F HN 0.382 nan 8.300 nan 0.000 0.505 108 W N 5.764 127.078 121.300 0.022 0.000 2.475 108 W HA 0.568 5.228 4.660 -0.001 0.000 0.320 108 W C -1.253 175.181 176.519 -0.141 0.000 1.022 108 W CA -0.592 56.713 57.345 -0.066 0.000 1.240 108 W CB 1.087 30.497 29.460 -0.082 0.000 1.328 108 W HN 0.031 nan 8.180 nan 0.000 0.439 109 I N 4.865 125.424 120.570 -0.019 0.000 2.382 109 I HA 0.150 4.319 4.170 -0.001 0.000 0.286 109 I C 0.092 176.119 176.117 -0.151 0.000 1.002 109 I CA -1.081 60.134 61.300 -0.141 0.000 1.135 109 I CB 1.148 39.022 38.000 -0.211 0.000 1.288 109 I HN 0.538 nan 8.210 nan 0.000 0.448 110 N N 5.174 123.744 118.700 -0.217 0.000 2.714 110 N HA -0.214 4.525 4.740 -0.001 0.000 0.252 110 N C 1.161 176.068 175.510 -1.005 0.000 1.014 110 N CA 1.251 53.953 53.050 -0.580 0.000 0.735 110 N CB -1.036 37.348 38.487 -0.171 0.000 0.924 110 N HN 1.126 nan 8.380 nan 0.000 0.540 111 G N -2.332 106.018 108.800 -0.749 0.000 2.168 111 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.263 111 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.263 111 G C 0.174 175.130 174.900 0.094 0.000 0.977 111 G CA 0.844 45.760 45.100 -0.306 0.000 0.659 111 G HN 0.536 nan 8.290 nan 0.000 0.533 112 T N 3.562 118.125 114.554 0.015 0.000 2.767 112 T HA 0.560 4.909 4.350 -0.001 0.000 0.284 112 T C -2.284 172.309 174.700 -0.177 0.000 0.973 112 T CA -0.891 61.197 62.100 -0.021 0.000 0.996 112 T CB 2.527 71.356 68.868 -0.065 0.000 0.927 112 T HN 0.152 nan 8.240 nan 0.000 0.456 113 P HA 0.253 nan 4.420 nan 0.000 0.276 113 P C -0.373 176.599 177.300 -0.546 0.000 1.235 113 P CA -0.373 62.065 63.100 -1.102 0.000 0.772 113 P CB 0.730 31.573 31.700 -1.430 0.000 0.871 114 L N 2.782 123.741 121.223 -0.440 0.000 2.454 114 L HA 0.320 4.660 4.340 -0.001 0.000 0.256 114 L C 0.707 177.460 176.870 -0.196 0.000 1.136 114 L CA -1.388 53.322 54.840 -0.216 0.000 0.804 114 L CB 0.495 42.504 42.059 -0.085 0.000 1.181 114 L HN 0.112 nan 8.230 nan 0.000 0.469 115 V N 1.254 121.102 119.914 -0.111 0.000 2.617 115 V HA -0.052 4.067 4.120 -0.001 0.000 0.304 115 V C 0.560 176.620 176.094 -0.057 0.000 1.040 115 V CA -0.054 62.196 62.300 -0.084 0.000 1.149 115 V CB -0.092 31.700 31.823 -0.051 0.000 0.914 115 V HN 0.607 nan 8.190 nan 0.000 0.487 116 K N 4.471 124.829 120.400 -0.069 0.000 2.382 116 K HA 0.252 4.571 4.320 -0.001 0.000 0.275 116 K C -0.009 176.589 176.600 -0.004 0.000 1.009 116 K CA -0.190 56.072 56.287 -0.041 0.000 0.970 116 K CB 0.445 32.913 32.500 -0.053 0.000 0.934 116 K HN 0.500 nan 8.250 nan 0.000 0.479 117 K N 0.454 120.870 120.400 0.027 0.000 2.331 117 K HA 0.603 4.923 4.320 -0.001 0.000 0.238 117 K C -0.268 176.367 176.600 0.058 0.000 1.058 117 K CA -0.959 55.354 56.287 0.043 0.000 0.871 117 K CB 2.065 34.605 32.500 0.067 0.000 1.292 117 K HN 0.780 nan 8.250 nan 0.000 0.470 118 G N 0.639 109.482 108.800 0.071 0.000 2.719 118 G HA2 0.699 4.659 3.960 -0.001 0.000 0.298 118 G HA3 0.699 4.659 3.960 -0.001 0.000 0.298 118 G C -1.355 173.624 174.900 0.132 0.000 1.411 118 G CA -0.706 44.454 45.100 0.100 0.000 0.991 118 G HN 0.513 nan 8.290 nan 0.000 0.509 119 L N -1.037 120.319 121.223 0.221 0.000 2.612 119 L HA 0.746 5.085 4.340 -0.001 0.000 0.256 119 L C 0.216 177.279 176.870 0.323 0.000 0.949 119 L CA -1.324 53.647 54.840 0.218 0.000 0.867 119 L CB 1.894 44.040 42.059 0.145 0.000 1.417 119 L HN 0.633 nan 8.230 nan 0.000 0.414 120 R N 0.627 121.249 120.500 0.202 0.000 3.525 120 R HA -0.190 4.149 4.340 -0.001 0.000 0.276 120 R C -0.028 176.496 176.300 0.374 0.000 1.116 120 R CA 1.147 57.350 56.100 0.172 0.000 0.745 120 R CB -1.354 28.923 30.300 -0.038 0.000 1.185 120 R HN 0.956 nan 8.270 nan 0.000 0.454 121 Q N 0.325 120.261 119.800 0.227 0.000 2.263 121 Q HA 0.170 4.509 4.340 -0.001 0.000 0.289 121 Q C 1.343 177.416 176.000 0.122 0.000 1.061 121 Q CA 1.569 57.444 55.803 0.119 0.000 0.927 121 Q CB 0.350 29.120 28.738 0.053 0.000 1.154 121 Q HN 0.463 nan 8.270 nan 0.000 0.378 122 G N 2.765 111.592 108.800 0.045 0.000 2.217 122 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.246 122 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.246 122 G C -0.323 174.640 174.900 0.105 0.000 0.990 122 G CA 0.210 45.337 45.100 0.045 0.000 0.627 122 G HN 0.722 nan 8.290 nan 0.000 0.522 123 Y N 0.548 120.907 120.300 0.099 0.000 2.357 123 Y HA 0.572 5.121 4.550 -0.001 0.000 0.340 123 Y C -0.190 175.791 175.900 0.134 0.000 1.260 123 Y CA -0.519 57.704 58.100 0.205 0.000 1.425 123 Y CB 0.342 38.924 38.460 0.202 0.000 1.326 123 Y HN 0.037 nan 8.280 nan 0.000 0.580 124 F N 4.115 123.751 119.950 -0.522 0.000 2.477 124 F HA 0.350 4.877 4.527 -0.001 0.000 0.335 124 F C -0.404 175.070 175.800 -0.542 0.000 1.130 124 F CA -1.162 56.676 58.000 -0.269 0.000 0.948 124 F CB 1.335 40.230 39.000 -0.175 0.000 1.154 124 F HN 0.351 nan 8.300 nan 0.000 0.439 125 V N 3.770 123.730 119.914 0.077 0.000 2.521 125 V HA 0.262 4.381 4.120 -0.001 0.000 0.286 125 V C 0.382 176.561 176.094 0.142 0.000 1.034 125 V CA -0.430 61.932 62.300 0.104 0.000 1.045 125 V CB 0.422 32.266 31.823 0.035 0.000 0.974 125 V HN 0.641 nan 8.190 nan 0.000 0.480 126 E N 4.406 124.701 120.200 0.157 0.000 2.418 126 E HA 0.355 4.704 4.350 -0.001 0.000 0.261 126 E C 0.498 177.235 176.600 0.228 0.000 1.070 126 E CA 0.642 57.132 56.400 0.150 0.000 0.931 126 E CB 1.256 31.030 29.700 0.124 0.000 0.954 126 E HN 1.029 nan 8.360 nan 0.000 0.439 127 A N 1.934 124.843 122.820 0.148 0.000 2.257 127 A HA 0.268 4.588 4.320 -0.001 0.000 0.290 127 A C -0.102 177.532 177.584 0.083 0.000 1.201 127 A CA -0.325 51.798 52.037 0.143 0.000 0.863 127 A CB 0.246 19.308 19.000 0.104 0.000 1.256 127 A HN 0.562 nan 8.150 nan 0.000 0.506 128 Q N -1.504 118.333 119.800 0.063 0.000 2.459 128 Q HA -0.100 4.239 4.340 -0.001 0.000 0.322 128 Q C -2.412 173.628 176.000 0.067 0.000 1.427 128 Q CA 1.116 56.953 55.803 0.057 0.000 0.861 128 Q CB -1.773 26.998 28.738 0.054 0.000 1.137 128 Q HN 0.643 nan 8.270 nan 0.000 0.394 129 P HA 0.280 nan 4.420 nan 0.000 0.279 129 P C -0.566 176.607 177.300 -0.212 0.000 1.252 129 P CA -0.459 62.453 63.100 -0.312 0.000 0.811 129 P CB 0.988 31.980 31.700 -1.179 0.000 1.035 130 K N 1.365 121.612 120.400 -0.255 0.000 2.213 130 K HA 0.526 4.845 4.320 -0.001 0.000 0.270 130 K C -0.448 175.963 176.600 -0.314 0.000 1.002 130 K CA -0.301 55.776 56.287 -0.350 0.000 0.868 130 K CB 0.357 32.541 32.500 -0.527 0.000 1.093 130 K HN 0.394 nan 8.250 nan 0.000 0.454 131 I N 3.786 124.192 120.570 -0.274 0.000 2.389 131 I HA 0.363 4.533 4.170 -0.001 0.000 0.288 131 I C -0.907 175.061 176.117 -0.248 0.000 0.999 131 I CA -1.151 59.958 61.300 -0.318 0.000 1.129 131 I CB 1.767 39.599 38.000 -0.281 0.000 1.288 131 I HN 0.161 nan 8.210 nan 0.000 0.444 132 V N 6.992 126.729 119.914 -0.295 0.000 2.638 132 V HA 0.445 4.564 4.120 -0.001 0.000 0.306 132 V C -0.534 175.410 176.094 -0.249 0.000 1.052 132 V CA -0.622 61.569 62.300 -0.182 0.000 0.885 132 V CB 2.343 34.106 31.823 -0.100 0.000 0.999 132 V HN 0.360 nan 8.190 nan 0.000 0.424 133 L N 3.226 124.345 121.223 -0.173 0.000 2.325 133 L HA 0.885 5.225 4.340 -0.001 0.000 0.278 133 L C 1.074 177.732 176.870 -0.354 0.000 1.023 133 L CA 1.223 55.927 54.840 -0.226 0.000 0.811 133 L CB 1.184 43.232 42.059 -0.018 0.000 1.249 133 L HN 0.915 nan 8.230 nan 0.000 0.431 134 G N 1.294 109.696 108.800 -0.663 0.000 2.268 134 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.240 134 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.240 134 G C 0.257 174.936 174.900 -0.367 0.000 1.010 134 G CA -0.176 44.448 45.100 -0.794 0.000 0.618 134 G HN 0.475 nan 8.290 nan 0.000 0.516 135 Q N -0.233 119.353 119.800 -0.358 0.000 2.456 135 Q HA 0.555 4.894 4.340 -0.001 0.000 0.284 135 Q C -1.272 174.633 176.000 -0.160 0.000 1.061 135 Q CA -0.781 54.807 55.803 -0.358 0.000 0.799 135 Q CB 1.904 30.045 28.738 -0.995 0.000 1.445 135 Q HN 0.287 nan 8.270 nan 0.000 0.411 136 E N 1.721 121.927 120.200 0.011 0.000 2.174 136 E HA 0.211 4.561 4.350 -0.001 0.000 0.282 136 E C -0.969 175.740 176.600 0.182 0.000 0.992 136 E CA -0.294 56.163 56.400 0.094 0.000 0.803 136 E CB 1.041 30.826 29.700 0.142 0.000 1.090 136 E HN 0.421 nan 8.360 nan 0.000 0.396 137 Q N 2.516 122.396 119.800 0.133 0.000 2.293 137 Q HA 0.169 4.508 4.340 -0.001 0.000 0.251 137 Q C -0.302 175.709 176.000 0.018 0.000 0.930 137 Q CA -0.224 55.646 55.803 0.112 0.000 0.893 137 Q CB 1.033 29.806 28.738 0.058 0.000 1.215 137 Q HN 0.361 nan 8.270 nan 0.000 0.425 138 D N -0.148 120.235 120.400 -0.028 0.000 2.474 138 D HA 0.061 4.701 4.640 -0.001 0.000 0.213 138 D C 0.044 176.316 176.300 -0.047 0.000 1.120 138 D CA 0.389 54.363 54.000 -0.043 0.000 0.836 138 D CB 0.753 41.525 40.800 -0.046 0.000 1.019 138 D HN 0.474 nan 8.370 nan 0.000 0.507 139 S N -1.012 114.648 115.700 -0.066 0.000 2.811 139 S HA 0.324 4.793 4.470 -0.001 0.000 0.311 139 S C -0.646 173.969 174.600 0.024 0.000 1.152 139 S CA -0.756 57.425 58.200 -0.032 0.000 0.864 139 S CB 1.215 64.368 63.200 -0.077 0.000 1.226 139 S HN -0.039 nan 8.310 nan 0.000 0.541 140 Y N 1.653 121.900 120.300 -0.088 0.000 2.576 140 Y HA 0.441 4.990 4.550 -0.001 0.000 0.348 140 Y C 1.384 177.228 175.900 -0.093 0.000 1.212 140 Y CA 0.320 58.373 58.100 -0.079 0.000 1.683 140 Y CB -0.778 37.645 38.460 -0.062 0.000 1.484 140 Y HN 1.257 nan 8.280 nan 0.000 0.477 141 G N 2.246 110.895 108.800 -0.251 0.000 2.176 141 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.232 141 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.232 141 G C 0.367 175.102 174.900 -0.275 0.000 0.986 141 G CA -0.080 44.860 45.100 -0.267 0.000 0.643 141 G HN 1.229 nan 8.290 nan 0.000 0.522 142 G N -1.364 107.188 108.800 -0.413 0.000 2.896 142 G HA2 0.610 4.569 3.960 -0.001 0.000 0.247 142 G HA3 0.610 4.569 3.960 -0.001 0.000 0.247 142 G C -0.042 174.370 174.900 -0.814 0.000 1.187 142 G CA 0.350 44.888 45.100 -0.937 0.000 0.837 142 G HN 0.893 nan 8.290 nan 0.000 0.559 143 K N 0.197 120.185 120.400 -0.687 0.000 3.653 143 K HA -0.149 4.171 4.320 -0.001 0.000 0.275 143 K C -0.618 175.838 176.600 -0.240 0.000 0.962 143 K CA 0.362 56.432 56.287 -0.362 0.000 0.773 143 K CB -1.253 31.134 32.500 -0.189 0.000 1.463 143 K HN 0.207 nan 8.250 nan 0.000 0.450 144 F N 0.629 120.533 119.950 -0.078 0.000 2.399 144 F HA 0.291 4.818 4.527 -0.001 0.000 0.313 144 F C 1.152 176.933 175.800 -0.032 0.000 1.202 144 F CA -0.751 57.207 58.000 -0.070 0.000 1.192 144 F CB 0.410 39.353 39.000 -0.094 0.000 1.256 144 F HN 0.094 nan 8.300 nan 0.000 0.558 145 D N 0.149 120.674 120.400 0.208 0.000 2.602 145 D HA 0.170 4.810 4.640 -0.001 0.000 0.245 145 D C 0.792 177.152 176.300 0.099 0.000 1.325 145 D CA -0.474 53.597 54.000 0.118 0.000 0.952 145 D CB 1.129 41.987 40.800 0.097 0.000 1.317 145 D HN 0.543 nan 8.370 nan 0.000 0.577 146 R N 1.920 122.468 120.500 0.080 0.000 2.117 146 R HA -0.160 4.180 4.340 -0.001 0.000 0.243 146 R C 1.531 177.862 176.300 0.050 0.000 1.143 146 R CA 2.099 58.234 56.100 0.058 0.000 0.968 146 R CB 0.028 30.358 30.300 0.049 0.000 0.863 146 R HN 0.408 nan 8.270 nan 0.000 0.444 147 S N -0.654 115.082 115.700 0.060 0.000 2.555 147 S HA -0.065 4.404 4.470 -0.001 0.000 0.230 147 S C 1.164 175.819 174.600 0.091 0.000 0.978 147 S CA 0.568 58.805 58.200 0.063 0.000 0.934 147 S CB 0.227 63.463 63.200 0.060 0.000 0.766 147 S HN 0.501 nan 8.310 nan 0.000 0.533 148 Q N 1.486 121.352 119.800 0.110 0.000 2.171 148 Q HA 0.229 4.568 4.340 -0.001 0.000 0.218 148 Q C 0.009 176.082 176.000 0.123 0.000 0.822 148 Q CA -0.101 55.797 55.803 0.157 0.000 0.987 148 Q CB 0.959 29.840 28.738 0.239 0.000 1.144 148 Q HN 0.677 nan 8.270 nan 0.000 0.494 149 S N 0.343 116.078 115.700 0.058 0.000 2.572 149 S HA 0.173 4.642 4.470 -0.001 0.000 0.279 149 S C -0.350 174.241 174.600 -0.015 0.000 1.341 149 S CA -0.608 57.589 58.200 -0.005 0.000 1.043 149 S CB 0.497 63.677 63.200 -0.034 0.000 0.887 149 S HN 0.249 nan 8.310 nan 0.000 0.516 150 F N 3.129 122.931 119.950 -0.246 0.000 2.411 150 F HA 0.565 5.091 4.527 -0.001 0.000 0.355 150 F C -0.720 174.873 175.800 -0.345 0.000 1.117 150 F CA -0.850 56.928 58.000 -0.371 0.000 1.139 150 F CB 0.736 39.472 39.000 -0.439 0.000 1.120 150 F HN 0.449 nan 8.300 nan 0.000 0.493 151 V N 6.799 126.094 119.914 -1.032 0.000 2.409 151 V HA 0.902 5.022 4.120 -0.001 0.000 0.291 151 V C 0.256 175.679 176.094 -1.119 0.000 1.020 151 V CA 0.180 62.033 62.300 -0.745 0.000 0.848 151 V CB 0.439 32.009 31.823 -0.422 0.000 0.990 151 V HN 1.209 nan 8.190 nan 0.000 0.430 152 G N 4.868 113.276 108.800 -0.652 0.000 2.288 152 G HA2 0.099 4.059 3.960 -0.001 0.000 0.227 152 G HA3 0.099 4.059 3.960 -0.001 0.000 0.227 152 G C -1.265 173.749 174.900 0.190 0.000 1.339 152 G CA -0.702 44.151 45.100 -0.412 0.000 1.057 152 G HN 0.579 nan 8.290 nan 0.000 0.470 153 E N -0.383 120.045 120.200 0.380 0.000 2.222 153 E HA 0.674 5.023 4.350 -0.001 0.000 0.267 153 E C -0.975 176.074 176.600 0.748 0.000 0.884 153 E CA -0.602 56.160 56.400 0.603 0.000 0.764 153 E CB 2.673 32.721 29.700 0.581 0.000 1.169 153 E HN 0.440 nan 8.360 nan 0.000 0.413 154 I N 1.698 122.676 120.570 0.681 0.000 2.498 154 I HA 0.587 4.756 4.170 -0.001 0.000 0.290 154 I C 0.154 176.424 176.117 0.253 0.000 1.032 154 I CA -0.508 61.065 61.300 0.454 0.000 1.073 154 I CB 2.112 40.290 38.000 0.297 0.000 1.251 154 I HN 0.620 nan 8.210 nan 0.000 0.426 155 G N 2.160 110.955 108.800 -0.009 0.000 2.788 155 G HA2 0.403 4.362 3.960 -0.001 0.000 0.293 155 G HA3 0.403 4.362 3.960 -0.001 0.000 0.293 155 G C -1.047 173.250 174.900 -1.006 0.000 1.392 155 G CA -0.479 44.221 45.100 -0.667 0.000 0.810 155 G HN 0.541 nan 8.290 nan 0.000 0.508 156 D N -0.743 118.665 120.400 -1.653 0.000 2.686 156 D HA -0.143 4.497 4.640 -0.001 0.000 0.235 156 D C 0.133 176.155 176.300 -0.464 0.000 1.160 156 D CA 0.574 54.071 54.000 -0.838 0.000 0.645 156 D CB -0.493 40.239 40.800 -0.113 0.000 1.039 156 D HN 0.274 nan 8.370 nan 0.000 0.423 157 L N 1.019 121.750 121.223 -0.820 0.000 2.265 157 L HA 0.400 4.740 4.340 -0.001 0.000 0.288 157 L C -0.841 175.855 176.870 -0.291 0.000 1.058 157 L CA -0.369 54.350 54.840 -0.202 0.000 0.809 157 L CB 0.003 42.037 42.059 -0.041 0.000 1.179 157 L HN 0.002 nan 8.230 nan 0.000 0.429 158 Y N 5.140 125.461 120.300 0.033 0.000 2.545 158 Y HA 0.656 5.206 4.550 -0.001 0.000 0.348 158 Y C 0.015 175.714 175.900 -0.335 0.000 1.002 158 Y CA -0.747 57.196 58.100 -0.261 0.000 1.039 158 Y CB 2.159 40.268 38.460 -0.586 0.000 1.271 158 Y HN 0.576 nan 8.280 nan 0.000 0.467 159 M N 2.973 122.378 119.600 -0.325 0.000 2.271 159 M HA 0.385 4.864 4.480 -0.001 0.000 0.285 159 M C -2.223 174.000 176.300 -0.128 0.000 1.059 159 M CA -0.320 54.936 55.300 -0.074 0.000 0.940 159 M CB 1.821 34.460 32.600 0.065 0.000 1.636 159 M HN 0.714 nan 8.290 nan 0.000 0.460 160 W N 2.812 124.240 121.300 0.213 0.000 2.639 160 W HA 0.290 4.949 4.660 -0.001 0.000 0.347 160 W C 0.146 176.787 176.519 0.202 0.000 1.067 160 W CA -0.463 56.988 57.345 0.177 0.000 1.218 160 W CB 1.475 31.007 29.460 0.119 0.000 1.393 160 W HN 0.655 nan 8.180 nan 0.000 0.557 161 D N 0.099 120.734 120.400 0.391 0.000 2.519 161 D HA 0.028 4.667 4.640 -0.001 0.000 0.238 161 D C 0.094 176.544 176.300 0.250 0.000 1.192 161 D CA 0.084 54.270 54.000 0.310 0.000 0.835 161 D CB -0.194 40.748 40.800 0.237 0.000 0.975 161 D HN 0.155 nan 8.370 nan 0.000 0.490 162 S N -1.931 113.918 115.700 0.248 0.000 2.607 162 S HA 0.520 4.989 4.470 -0.001 0.000 0.273 162 S C -0.646 173.972 174.600 0.030 0.000 1.148 162 S CA -1.008 57.257 58.200 0.108 0.000 0.833 162 S CB 1.652 64.892 63.200 0.067 0.000 1.130 162 S HN -0.079 nan 8.310 nan 0.000 0.470 163 V N 2.366 122.243 119.914 -0.062 0.000 2.389 163 V HA 0.271 4.390 4.120 -0.001 0.000 0.264 163 V C -0.340 175.648 176.094 -0.176 0.000 1.049 163 V CA -0.497 61.725 62.300 -0.130 0.000 0.932 163 V CB 0.114 31.851 31.823 -0.145 0.000 1.011 163 V HN 0.708 nan 8.190 nan 0.000 0.475 164 L N 9.913 130.976 121.223 -0.267 0.000 2.410 164 L HA 0.332 4.671 4.340 -0.001 0.000 0.273 164 L C -1.592 175.087 176.870 -0.318 0.000 1.152 164 L CA -1.247 53.364 54.840 -0.382 0.000 0.855 164 L CB 0.341 42.027 42.059 -0.622 0.000 1.129 164 L HN 0.441 nan 8.230 nan 0.000 0.463 165 P HA 0.146 nan 4.420 nan 0.000 0.272 165 P C -2.256 174.841 177.300 -0.337 0.000 1.230 165 P CA -1.359 61.606 63.100 -0.226 0.000 0.788 165 P CB 0.073 31.672 31.700 -0.169 0.000 0.949 166 P HA -0.244 nan 4.420 nan 0.000 0.216 166 P C 1.634 178.669 177.300 -0.442 0.000 1.157 166 P CA 1.818 64.600 63.100 -0.530 0.000 0.880 166 P CB -0.195 31.427 31.700 -0.130 0.000 0.791 167 E N -0.409 119.638 120.200 -0.255 0.000 2.097 167 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 167 E C 1.427 177.886 176.600 -0.235 0.000 1.000 167 E CA 1.513 57.796 56.400 -0.195 0.000 0.804 167 E CB -1.469 28.151 29.700 -0.134 0.000 0.740 167 E HN 0.286 nan 8.360 nan 0.000 0.454 168 N N 1.047 119.571 118.700 -0.292 0.000 2.270 168 N HA -0.020 4.719 4.740 -0.001 0.000 0.181 168 N C 2.048 177.324 175.510 -0.389 0.000 1.016 168 N CA 0.782 53.635 53.050 -0.327 0.000 0.870 168 N CB -0.177 38.076 38.487 -0.389 0.000 0.979 168 N HN 0.228 nan 8.380 nan 0.000 0.431 169 I N 1.226 121.500 120.570 -0.494 0.000 2.163 169 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 169 I C 2.112 178.055 176.117 -0.290 0.000 1.085 169 I CA 0.967 61.960 61.300 -0.511 0.000 1.347 169 I CB -0.819 36.584 38.000 -0.994 0.000 1.044 169 I HN 0.112 nan 8.210 nan 0.000 0.408 170 L N 0.093 121.152 121.223 -0.275 0.000 2.131 170 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 170 L C 2.688 179.518 176.870 -0.066 0.000 1.092 170 L CA 0.976 55.767 54.840 -0.082 0.000 0.759 170 L CB -0.537 41.485 42.059 -0.062 0.000 0.903 170 L HN 0.186 nan 8.230 nan 0.000 0.435 171 S N 0.062 115.685 115.700 -0.128 0.000 2.368 171 S HA -0.191 4.278 4.470 -0.001 0.000 0.225 171 S C 2.220 176.749 174.600 -0.118 0.000 1.030 171 S CA 1.290 59.417 58.200 -0.122 0.000 0.999 171 S CB -0.271 62.852 63.200 -0.129 0.000 0.844 171 S HN 0.515 nan 8.310 nan 0.000 0.459 172 A N 0.736 123.496 122.820 -0.099 0.000 1.877 172 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 172 A C 1.979 179.459 177.584 -0.174 0.000 1.186 172 A CA 1.719 53.741 52.037 -0.026 0.000 0.620 172 A CB -1.037 18.054 19.000 0.153 0.000 0.822 172 A HN 0.575 nan 8.150 nan 0.000 0.443 173 Y N 0.332 120.350 120.300 -0.470 0.000 2.165 173 Y HA -0.211 4.338 4.550 -0.001 0.000 0.286 173 Y C 2.203 177.853 175.900 -0.417 0.000 1.155 173 Y CA 2.317 59.931 58.100 -0.811 0.000 1.164 173 Y CB -0.517 37.702 38.460 -0.401 0.000 0.978 173 Y HN 0.349 nan 8.280 nan 0.000 0.513 174 Q N 0.056 119.616 119.800 -0.400 0.000 2.451 174 Q HA 0.190 4.529 4.340 -0.001 0.000 0.206 174 Q C 1.406 177.252 176.000 -0.257 0.000 0.947 174 Q CA 0.893 56.459 55.803 -0.394 0.000 0.937 174 Q CB -0.111 28.477 28.738 -0.251 0.000 1.025 174 Q HN 0.639 nan 8.270 nan 0.000 0.511 175 G N -0.587 108.093 108.800 -0.200 0.000 2.144 175 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 175 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 175 G C 0.199 175.056 174.900 -0.072 0.000 0.988 175 G CA 0.361 45.394 45.100 -0.113 0.000 0.659 175 G HN 0.407 nan 8.290 nan 0.000 0.522 176 T N -0.256 114.245 114.554 -0.088 0.000 3.444 176 T HA 0.611 4.960 4.350 -0.001 0.000 0.265 176 T C -2.109 172.541 174.700 -0.084 0.000 1.537 176 T CA -1.291 60.767 62.100 -0.069 0.000 1.530 176 T CB 2.184 71.015 68.868 -0.062 0.000 0.958 176 T HN 0.269 nan 8.240 nan 0.000 0.684 177 P HA 0.280 nan 4.420 nan 0.000 0.271 177 P C 0.005 177.282 177.300 -0.039 0.000 1.216 177 P CA -0.638 62.386 63.100 -0.125 0.000 0.776 177 P CB 0.893 32.326 31.700 -0.445 0.000 0.881 178 L N 5.001 126.266 121.223 0.070 0.000 2.483 178 L HA 0.145 4.484 4.340 -0.001 0.000 0.276 178 L C -1.571 175.488 176.870 0.316 0.000 1.213 178 L CA -0.854 54.078 54.840 0.153 0.000 0.843 178 L CB -1.085 41.029 42.059 0.092 0.000 1.107 178 L HN 0.353 nan 8.230 nan 0.000 0.487 179 P HA 0.090 nan 4.420 nan 0.000 0.264 179 P C -1.156 176.291 177.300 0.244 0.000 1.183 179 P CA -0.151 63.066 63.100 0.195 0.000 0.763 179 P CB 0.561 32.347 31.700 0.145 0.000 0.807 180 A N 3.396 126.214 122.820 -0.004 0.000 2.340 180 A HA 0.452 4.772 4.320 -0.001 0.000 0.331 180 A C 0.902 178.418 177.584 -0.112 0.000 1.140 180 A CA -0.615 51.165 52.037 -0.428 0.000 0.801 180 A CB 0.609 18.995 19.000 -1.024 0.000 1.234 180 A HN 0.582 nan 8.150 nan 0.000 0.469 181 N N 1.249 119.922 118.700 -0.045 0.000 2.250 181 N HA 0.071 4.810 4.740 -0.001 0.000 0.190 181 N C 0.695 176.249 175.510 0.073 0.000 1.116 181 N CA 0.614 53.700 53.050 0.060 0.000 0.881 181 N CB -0.180 38.377 38.487 0.117 0.000 1.006 181 N HN 0.563 nan 8.380 nan 0.000 0.491 182 I N -0.831 119.773 120.570 0.056 0.000 2.685 182 I HA 0.146 4.315 4.170 -0.001 0.000 0.251 182 I C -0.325 175.848 176.117 0.093 0.000 1.102 182 I CA 0.441 61.803 61.300 0.104 0.000 1.442 182 I CB 0.188 38.279 38.000 0.151 0.000 1.194 182 I HN -0.021 nan 8.210 nan 0.000 0.448 183 L N 0.834 122.084 121.223 0.045 0.000 2.436 183 L HA 0.481 4.821 4.340 -0.001 0.000 0.268 183 L C -1.187 175.677 176.870 -0.009 0.000 0.974 183 L CA -0.287 54.591 54.840 0.063 0.000 0.826 183 L CB 1.686 43.825 42.059 0.134 0.000 1.291 183 L HN -0.001 nan 8.230 nan 0.000 0.406 184 D N 1.941 122.353 120.400 0.019 0.000 2.788 184 D HA 0.065 4.704 4.640 -0.001 0.000 0.247 184 D C 0.292 176.556 176.300 -0.061 0.000 1.236 184 D CA -0.388 53.613 54.000 0.001 0.000 0.898 184 D CB 1.480 42.349 40.800 0.115 0.000 1.401 184 D HN 0.635 nan 8.370 nan 0.000 0.549 185 W N 3.285 124.201 121.300 -0.641 0.000 2.364 185 W HA -0.148 4.511 4.660 -0.001 0.000 0.281 185 W C 1.065 177.476 176.519 -0.179 0.000 1.219 185 W CA 0.848 57.904 57.345 -0.481 0.000 1.220 185 W CB 0.514 29.532 29.460 -0.736 0.000 1.127 185 W HN 0.592 nan 8.180 nan 0.000 0.556 186 Q N -0.760 119.071 119.800 0.051 0.000 2.425 186 Q HA 0.111 4.451 4.340 -0.001 0.000 0.204 186 Q C 0.541 176.550 176.000 0.015 0.000 0.933 186 Q CA 0.524 56.356 55.803 0.049 0.000 0.939 186 Q CB 0.441 29.280 28.738 0.168 0.000 1.044 186 Q HN 0.076 nan 8.270 nan 0.000 0.513 187 A N 0.974 123.809 122.820 0.026 0.000 3.453 187 A HA 0.357 4.676 4.320 -0.001 0.000 0.262 187 A C -1.225 176.420 177.584 0.103 0.000 1.026 187 A CA -0.492 51.593 52.037 0.079 0.000 0.938 187 A CB 0.198 19.262 19.000 0.107 0.000 1.246 187 A HN 0.183 nan 8.150 nan 0.000 0.546 188 L N 0.972 122.202 121.223 0.011 0.000 2.289 188 L HA 0.534 4.873 4.340 -0.001 0.000 0.285 188 L C -0.201 176.681 176.870 0.020 0.000 1.049 188 L CA -0.231 54.620 54.840 0.019 0.000 0.804 188 L CB 1.154 43.155 42.059 -0.096 0.000 1.195 188 L HN 0.469 nan 8.230 nan 0.000 0.428 189 N N 4.047 122.657 118.700 -0.150 0.000 2.457 189 N HA 0.351 5.091 4.740 -0.001 0.000 0.250 189 N C -1.557 173.903 175.510 -0.084 0.000 0.982 189 N CA -0.177 52.640 53.050 -0.388 0.000 0.941 189 N CB 0.331 38.362 38.487 -0.760 0.000 1.120 189 N HN 0.473 nan 8.380 nan 0.000 0.505 190 Y N -0.231 119.987 120.300 -0.136 0.000 2.615 190 Y HA 0.681 5.230 4.550 -0.001 0.000 0.341 190 Y C -1.009 174.838 175.900 -0.087 0.000 1.089 190 Y CA -1.161 56.897 58.100 -0.070 0.000 1.049 190 Y CB 1.241 39.726 38.460 0.043 0.000 1.296 190 Y HN 0.234 nan 8.280 nan 0.000 0.470 191 E N 2.282 122.499 120.200 0.028 0.000 2.241 191 E HA 0.460 4.809 4.350 -0.001 0.000 0.263 191 E C -1.363 175.211 176.600 -0.043 0.000 0.882 191 E CA -0.633 55.733 56.400 -0.057 0.000 0.769 191 E CB 2.462 32.113 29.700 -0.083 0.000 1.185 191 E HN 0.603 nan 8.360 nan 0.000 0.415 192 I N 3.501 124.057 120.570 -0.025 0.000 2.395 192 I HA 0.231 4.401 4.170 -0.001 0.000 0.289 192 I C 0.066 176.078 176.117 -0.176 0.000 1.023 192 I CA -0.288 60.938 61.300 -0.123 0.000 1.350 192 I CB 0.394 38.371 38.000 -0.038 0.000 1.409 192 I HN 0.222 nan 8.210 nan 0.000 0.507 193 R N 4.943 125.253 120.500 -0.315 0.000 2.476 193 R HA 0.590 4.929 4.340 -0.001 0.000 0.305 193 R C 0.212 176.411 176.300 -0.168 0.000 0.965 193 R CA -0.264 55.657 56.100 -0.297 0.000 0.867 193 R CB 1.528 31.485 30.300 -0.571 0.000 1.176 193 R HN 0.919 nan 8.270 nan 0.000 0.447 194 G N 2.290 111.071 108.800 -0.031 0.000 2.525 194 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.248 194 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.248 194 G C -1.100 173.869 174.900 0.115 0.000 1.238 194 G CA -0.152 44.983 45.100 0.057 0.000 0.926 194 G HN 0.524 nan 8.290 nan 0.000 0.574 195 Y N 1.537 121.831 120.300 -0.011 0.000 2.627 195 Y HA 0.560 5.109 4.550 -0.001 0.000 0.347 195 Y C 0.242 176.116 175.900 -0.042 0.000 1.099 195 Y CA -0.949 57.142 58.100 -0.016 0.000 1.408 195 Y CB 0.057 38.520 38.460 0.005 0.000 1.247 195 Y HN 0.609 nan 8.280 nan 0.000 0.506 196 V N 7.243 127.085 119.914 -0.121 0.000 2.668 196 V HA 0.417 4.537 4.120 -0.001 0.000 0.304 196 V C -0.662 175.302 176.094 -0.217 0.000 1.071 196 V CA -0.967 61.124 62.300 -0.348 0.000 0.894 196 V CB 2.032 33.573 31.823 -0.471 0.000 1.008 196 V HN 0.324 nan 8.190 nan 0.000 0.425 197 I N 4.900 125.326 120.570 -0.240 0.000 2.474 197 I HA 0.524 4.693 4.170 -0.001 0.000 0.294 197 I C -0.130 175.972 176.117 -0.023 0.000 1.005 197 I CA -0.743 60.505 61.300 -0.088 0.000 1.113 197 I CB 2.082 40.028 38.000 -0.089 0.000 1.289 197 I HN 0.484 nan 8.210 nan 0.000 0.436 198 I N 6.096 126.679 120.570 0.022 0.000 2.342 198 I HA 0.263 4.432 4.170 -0.001 0.000 0.291 198 I C 0.380 176.495 176.117 -0.003 0.000 1.010 198 I CA -0.207 61.092 61.300 -0.003 0.000 1.308 198 I CB 0.507 38.482 38.000 -0.042 0.000 1.400 198 I HN 0.346 nan 8.210 nan 0.000 0.488 199 K N 6.564 126.969 120.400 0.008 0.000 2.443 199 K HA 0.534 4.853 4.320 -0.001 0.000 0.251 199 K C -2.660 173.954 176.600 0.022 0.000 0.972 199 K CA -1.987 54.316 56.287 0.026 0.000 0.833 199 K CB 2.086 34.620 32.500 0.057 0.000 1.317 199 K HN 0.083 nan 8.250 nan 0.000 0.441 200 P HA -0.002 nan 4.420 nan 0.000 0.266 200 P C -0.491 176.802 177.300 -0.012 0.000 1.195 200 P CA -0.414 62.684 63.100 -0.002 0.000 0.768 200 P CB 0.324 32.025 31.700 0.000 0.000 0.838 201 L N 5.204 126.375 121.223 -0.087 0.000 2.369 201 L HA 0.130 4.469 4.340 -0.001 0.000 0.279 201 L C 0.740 177.459 176.870 -0.253 0.000 1.108 201 L CA 0.327 55.008 54.840 -0.265 0.000 0.852 201 L CB 0.262 42.083 42.059 -0.398 0.000 1.169 201 L HN 0.272 nan 8.230 nan 0.000 0.452 202 V N 2.912 122.708 119.914 -0.197 0.000 3.645 202 V HA 0.127 4.246 4.120 -0.001 0.000 0.275 202 V C 0.955 177.056 176.094 0.012 0.000 1.356 202 V CA 0.217 62.496 62.300 -0.035 0.000 1.051 202 V CB -0.346 31.537 31.823 0.100 0.000 0.828 202 V HN 0.927 nan 8.190 nan 0.000 0.441 203 W N -0.185 121.129 121.300 0.025 0.000 3.316 203 W HA 0.622 5.282 4.660 -0.000 0.000 0.327 203 W C 0.016 176.488 176.519 -0.079 0.000 1.232 203 W CA -0.480 56.833 57.345 -0.053 0.000 1.805 203 W CB -0.683 28.682 29.460 -0.157 0.000 1.090 203 W HN 0.067 nan 8.180 nan 0.000 0.654 204 V N 0.000 119.820 119.914 -0.157 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 204 V CA 0.000 62.230 62.300 -0.116 0.000 1.235 204 V CB 0.000 31.685 31.823 -0.229 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556