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 3inn_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMQIIHTIEE LRQALAPARQ QGKKIGFVPT MGYLHKGHLE LVRRARVEND DATA SEQUENCE VTLVSIFVNP LQFGANXXXX XXXXXLERDA GLLHDAQVDY LFAPTVSDMY DATA SEQUENCE PRPMQTVVDV PPLGNQIEGE ARPGHFAGVA TVVSKLFNIV GPDAAYFGEK DATA SEQUENCE DFQQLVIIRR MVDDMAIPVR IVGVETVRED DGLACSSRNV YLTPEQRRAA DATA SEQUENCE IIVPQALDEA DRLYRSGMDD PDALEAAIRT FIGRQPLAVP EVIAIRDPET DATA SEQUENCE LERLPALQGR PILVALFVRV GATRLLDNRV IGHAAPQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.534 174.600 -0.110 0.000 1.055 0 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 0 S CB 0.000 nan 63.200 nan 0.000 0.593 1 M N 2.911 122.451 119.600 -0.100 0.000 2.238 1 M HA 0.216 4.696 4.480 0.000 0.000 0.350 1 M C -0.162 176.098 176.300 -0.066 0.000 1.321 1 M CA 0.357 55.589 55.300 -0.114 0.000 1.097 1 M CB 0.224 32.802 32.600 -0.037 0.000 1.713 1 M HN 0.723 nan 8.290 nan 0.000 0.455 2 Q N 5.403 125.113 119.800 -0.151 0.000 2.256 2 Q HA 0.483 4.823 4.340 0.000 0.000 0.254 2 Q C -1.079 174.940 176.000 0.030 0.000 0.916 2 Q CA -0.263 55.517 55.803 -0.039 0.000 0.932 2 Q CB 1.622 30.359 28.738 -0.001 0.000 1.207 2 Q HN 0.698 nan 8.270 nan 0.000 0.426 3 I N 3.758 124.337 120.570 0.015 0.000 2.321 3 I HA 0.374 4.544 4.170 0.000 0.000 0.291 3 I C -0.479 175.558 176.117 -0.134 0.000 0.998 3 I CA -0.508 60.764 61.300 -0.047 0.000 1.227 3 I CB 0.844 38.803 38.000 -0.068 0.000 1.368 3 I HN 0.436 nan 8.210 nan 0.000 0.466 4 I N 5.125 125.605 120.570 -0.150 0.000 2.740 4 I HA 0.318 4.488 4.170 0.000 0.000 0.303 4 I C 0.626 176.586 176.117 -0.262 0.000 1.044 4 I CA -0.341 60.880 61.300 -0.132 0.000 1.064 4 I CB 1.915 39.953 38.000 0.065 0.000 1.249 4 I HN 0.523 nan 8.210 nan 0.000 0.433 5 H N 1.047 120.215 119.070 0.162 0.000 2.927 5 H HA 0.163 4.719 4.556 0.000 0.000 0.255 5 H C 0.398 175.825 175.328 0.164 0.000 0.974 5 H CA 0.461 56.555 56.048 0.077 0.000 1.199 5 H CB 0.781 30.552 29.762 0.015 0.000 1.447 5 H HN 0.608 nan 8.280 nan 0.000 0.467 6 T N -1.405 113.325 114.554 0.293 0.000 2.945 6 T HA 0.381 4.731 4.350 0.000 0.000 0.286 6 T C 1.569 176.372 174.700 0.172 0.000 1.025 6 T CA -0.695 61.532 62.100 0.212 0.000 1.039 6 T CB 1.700 70.631 68.868 0.105 0.000 1.068 6 T HN -0.048 nan 8.240 nan 0.000 0.497 7 I N 0.430 121.052 120.570 0.086 0.000 2.179 7 I HA -0.106 4.065 4.170 0.000 0.000 0.242 7 I C 2.756 178.803 176.117 -0.116 0.000 1.088 7 I CA 1.569 62.819 61.300 -0.083 0.000 1.357 7 I CB -0.315 37.648 38.000 -0.061 0.000 1.051 7 I HN 0.750 nan 8.210 nan 0.000 0.409 8 E N 1.344 121.512 120.200 -0.054 0.000 2.110 8 E HA -0.222 4.128 4.350 0.000 0.000 0.193 8 E C 1.956 178.519 176.600 -0.061 0.000 0.988 8 E CA 1.458 57.823 56.400 -0.057 0.000 0.804 8 E CB -0.067 29.615 29.700 -0.029 0.000 0.745 8 E HN 0.414 nan 8.360 nan 0.000 0.458 9 E N -0.038 120.142 120.200 -0.033 0.000 2.110 9 E HA -0.167 4.183 4.350 0.000 0.000 0.193 9 E C 2.195 178.742 176.600 -0.089 0.000 0.988 9 E CA 0.997 57.380 56.400 -0.028 0.000 0.804 9 E CB -0.182 29.534 29.700 0.027 0.000 0.745 9 E HN 0.317 nan 8.360 nan 0.000 0.458 10 L N 0.869 121.995 121.223 -0.162 0.000 2.027 10 L HA -0.171 4.169 4.340 0.000 0.000 0.206 10 L C 2.456 179.148 176.870 -0.297 0.000 1.074 10 L CA 1.263 55.924 54.840 -0.299 0.000 0.745 10 L CB -0.020 41.696 42.059 -0.573 0.000 0.898 10 L HN 0.000 nan 8.230 nan 0.000 0.433 11 R N -0.599 119.755 120.500 -0.244 0.000 2.083 11 R HA -0.200 4.140 4.340 0.000 0.000 0.237 11 R C 2.302 178.505 176.300 -0.163 0.000 1.137 11 R CA 2.037 58.015 56.100 -0.203 0.000 0.951 11 R CB -0.422 29.785 30.300 -0.155 0.000 0.851 11 R HN 0.565 nan 8.270 nan 0.000 0.434 12 Q N -0.097 119.629 119.800 -0.124 0.000 2.084 12 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 12 Q C 2.198 178.139 176.000 -0.098 0.000 0.978 12 Q CA 1.467 57.216 55.803 -0.089 0.000 0.844 12 Q CB -0.143 28.562 28.738 -0.055 0.000 0.898 12 Q HN 0.364 nan 8.270 nan 0.000 0.426 13 A N 0.715 123.458 122.820 -0.128 0.000 1.978 13 A HA -0.152 4.168 4.320 0.000 0.000 0.220 13 A C 1.862 179.287 177.584 -0.266 0.000 1.170 13 A CA 1.171 53.120 52.037 -0.146 0.000 0.636 13 A CB -0.435 18.459 19.000 -0.177 0.000 0.810 13 A HN 0.313 nan 8.150 nan 0.000 0.448 14 L N -1.271 119.760 121.223 -0.320 0.000 2.592 14 L HA 0.108 4.449 4.340 0.000 0.000 0.227 14 L C 2.679 179.451 176.870 -0.163 0.000 1.127 14 L CA 0.386 55.041 54.840 -0.309 0.000 0.884 14 L CB -0.225 41.630 42.059 -0.339 0.000 1.065 14 L HN 0.403 nan 8.230 nan 0.000 0.457 15 A N 1.209 123.956 122.820 -0.123 0.000 1.933 15 A HA -0.083 4.237 4.320 0.000 0.000 0.218 15 A C -0.214 177.338 177.584 -0.054 0.000 1.175 15 A CA 1.399 53.387 52.037 -0.081 0.000 0.628 15 A CB -1.351 17.610 19.000 -0.065 0.000 0.814 15 A HN 0.258 nan 8.150 nan 0.000 0.444 16 P HA -0.022 nan 4.420 nan 0.000 0.216 16 P C 1.783 179.076 177.300 -0.011 0.000 1.153 16 P CA 1.677 64.769 63.100 -0.014 0.000 0.844 16 P CB -0.102 31.603 31.700 0.008 0.000 0.787 17 A N 0.264 123.076 122.820 -0.013 0.000 1.908 17 A HA -0.249 4.071 4.320 0.000 0.000 0.218 17 A C 2.264 179.833 177.584 -0.025 0.000 1.181 17 A CA 1.639 53.670 52.037 -0.009 0.000 0.627 17 A CB -1.123 17.871 19.000 -0.009 0.000 0.818 17 A HN 0.061 nan 8.150 nan 0.000 0.445 18 R N -1.031 119.442 120.500 -0.045 0.000 2.081 18 R HA -0.174 4.166 4.340 0.000 0.000 0.235 18 R C 2.564 178.846 176.300 -0.031 0.000 1.131 18 R CA 1.600 57.673 56.100 -0.044 0.000 0.960 18 R CB -0.349 29.916 30.300 -0.058 0.000 0.856 18 R HN 0.779 nan 8.270 nan 0.000 0.436 19 Q N 0.886 120.669 119.800 -0.027 0.000 2.124 19 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 19 Q C 1.564 177.555 176.000 -0.014 0.000 0.977 19 Q CA 1.465 57.256 55.803 -0.020 0.000 0.850 19 Q CB 0.187 28.914 28.738 -0.017 0.000 0.901 19 Q HN 0.425 nan 8.270 nan 0.000 0.429 20 Q N -1.144 118.650 119.800 -0.010 0.000 2.444 20 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 20 Q C 0.611 176.608 176.000 -0.006 0.000 0.948 20 Q CA 0.384 56.184 55.803 -0.006 0.000 0.946 20 Q CB 0.475 29.213 28.738 0.000 0.000 1.027 20 Q HN 0.608 nan 8.270 nan 0.000 0.513 21 G N 1.955 110.749 108.800 -0.010 0.000 2.221 21 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 21 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 21 G C -0.263 174.634 174.900 -0.005 0.000 1.041 21 G CA 0.115 45.209 45.100 -0.010 0.000 0.807 21 G HN 0.201 nan 8.290 nan 0.000 0.502 22 K N 0.127 120.526 120.400 -0.003 0.000 2.326 22 K HA 0.246 4.566 4.320 0.000 0.000 0.275 22 K C 0.714 177.318 176.600 0.007 0.000 1.018 22 K CA 0.008 56.299 56.287 0.006 0.000 0.962 22 K CB 0.668 33.176 32.500 0.015 0.000 0.953 22 K HN 0.239 nan 8.250 nan 0.000 0.475 23 K N 2.976 123.386 120.400 0.016 0.000 2.297 23 K HA 0.220 4.540 4.320 0.000 0.000 0.286 23 K C -0.195 176.429 176.600 0.039 0.000 1.053 23 K CA -0.034 56.267 56.287 0.024 0.000 0.940 23 K CB 0.530 33.050 32.500 0.032 0.000 1.019 23 K HN 0.382 nan 8.250 nan 0.000 0.475 24 I N 2.181 122.775 120.570 0.039 0.000 2.339 24 I HA 0.227 4.397 4.170 0.000 0.000 0.290 24 I C 0.563 176.752 176.117 0.120 0.000 0.994 24 I CA -0.585 60.751 61.300 0.059 0.000 1.191 24 I CB 1.760 39.765 38.000 0.009 0.000 1.343 24 I HN 0.616 nan 8.210 nan 0.000 0.458 25 G N 5.891 114.793 108.800 0.170 0.000 2.343 25 G HA2 0.559 4.519 3.960 0.000 0.000 0.319 25 G HA3 0.559 4.519 3.960 0.000 0.000 0.319 25 G C -1.429 173.677 174.900 0.342 0.000 1.126 25 G CA -0.212 45.061 45.100 0.289 0.000 0.889 25 G HN 0.367 nan 8.290 nan 0.000 0.457 26 F N 3.483 123.568 119.950 0.226 0.000 2.518 26 F HA 0.602 5.129 4.527 0.000 0.000 0.323 26 F C -0.902 174.997 175.800 0.165 0.000 1.129 26 F CA -1.694 56.402 58.000 0.160 0.000 0.920 26 F CB 2.334 41.423 39.000 0.150 0.000 1.160 26 F HN 0.274 nan 8.300 nan 0.000 0.440 27 V N 8.323 128.082 119.914 -0.258 0.000 2.305 27 V HA 0.371 4.491 4.120 0.000 0.000 0.275 27 V C -2.313 173.389 176.094 -0.654 0.000 1.020 27 V CA -1.600 60.444 62.300 -0.428 0.000 0.811 27 V CB 1.033 32.759 31.823 -0.162 0.000 1.031 27 V HN 0.579 nan 8.190 nan 0.000 0.439 28 P HA 0.433 nan 4.420 nan 0.000 0.280 28 P C -0.298 176.863 177.300 -0.232 0.000 1.244 28 P CA 0.187 62.956 63.100 -0.551 0.000 0.784 28 P CB 1.578 32.972 31.700 -0.510 0.000 0.913 29 T N -0.912 113.593 114.554 -0.082 0.000 2.816 29 T HA 0.510 4.860 4.350 0.000 0.000 0.299 29 T C 0.419 175.125 174.700 0.009 0.000 1.230 29 T CA -0.838 61.224 62.100 -0.062 0.000 1.007 29 T CB 1.054 69.788 68.868 -0.223 0.000 1.289 29 T HN 0.210 nan 8.240 nan 0.000 0.508 30 M N 1.351 120.963 119.600 0.021 0.000 2.576 30 M HA 0.384 4.864 4.480 0.000 0.000 0.322 30 M C 1.148 177.485 176.300 0.062 0.000 1.184 30 M CA 0.169 55.515 55.300 0.078 0.000 0.967 30 M CB -0.162 32.531 32.600 0.154 0.000 1.372 30 M HN 1.260 nan 8.290 nan 0.000 0.509 31 G N 0.148 108.892 108.800 -0.093 0.000 2.632 31 G HA2 -0.295 3.665 3.960 0.000 0.000 0.224 31 G HA3 -0.295 3.665 3.960 0.000 0.000 0.224 31 G C -0.460 174.379 174.900 -0.102 0.000 1.341 31 G CA -0.514 44.464 45.100 -0.203 0.000 0.880 31 G HN 0.539 nan 8.290 nan 0.000 0.566 32 Y N -2.136 118.116 120.300 -0.079 0.000 3.027 32 Y HA -0.147 4.403 4.550 0.000 0.000 0.195 32 Y C 1.417 177.301 175.900 -0.027 0.000 1.381 32 Y CA 0.621 58.710 58.100 -0.018 0.000 1.015 32 Y CB -1.963 36.521 38.460 0.040 0.000 1.329 32 Y HN 0.618 nan 8.280 nan 0.000 0.462 33 L N 1.715 122.911 121.223 -0.045 0.000 2.426 33 L HA 0.376 4.716 4.340 0.000 0.000 0.271 33 L C 0.787 177.746 176.870 0.148 0.000 1.169 33 L CA -0.180 54.605 54.840 -0.091 0.000 0.836 33 L CB 0.626 42.597 42.059 -0.148 0.000 1.112 33 L HN 0.537 nan 8.230 nan 0.000 0.465 34 H N -0.461 118.859 119.070 0.415 0.000 2.960 34 H HA 0.424 4.980 4.556 0.000 0.000 0.303 34 H C 0.047 175.440 175.328 0.110 0.000 1.412 34 H CA -1.135 55.017 56.048 0.174 0.000 1.227 34 H CB 0.674 30.499 29.762 0.105 0.000 1.912 34 H HN 0.203 nan 8.280 nan 0.000 0.583 35 K N -0.184 120.397 120.400 0.302 0.000 2.152 35 K HA -0.078 4.242 4.320 0.000 0.000 0.206 35 K C 2.091 178.782 176.600 0.152 0.000 1.048 35 K CA 1.730 58.117 56.287 0.166 0.000 0.933 35 K CB -0.557 32.001 32.500 0.095 0.000 0.721 35 K HN 0.739 nan 8.250 nan 0.000 0.447 36 G N 0.043 109.013 108.800 0.283 0.000 2.418 36 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 36 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 36 G C 0.972 175.829 174.900 -0.071 0.000 1.158 36 G CA 1.149 46.303 45.100 0.090 0.000 0.771 36 G HN 0.406 nan 8.290 nan 0.000 0.545 37 H N 0.103 119.120 119.070 -0.088 0.000 2.353 37 H HA 0.050 4.607 4.556 0.000 0.000 0.300 37 H C 2.618 177.898 175.328 -0.079 0.000 1.090 37 H CA 1.134 57.095 56.048 -0.144 0.000 1.327 37 H CB -0.099 29.506 29.762 -0.261 0.000 1.383 37 H HN 0.239 nan 8.280 nan 0.000 0.508 38 L N 0.216 121.478 121.223 0.065 0.000 2.083 38 L HA -0.161 4.179 4.340 0.000 0.000 0.209 38 L C 2.487 179.357 176.870 -0.000 0.000 1.083 38 L CA 1.231 56.087 54.840 0.026 0.000 0.752 38 L CB -0.229 41.850 42.059 0.032 0.000 0.899 38 L HN 0.288 nan 8.230 nan 0.000 0.433 39 E N 0.812 121.016 120.200 0.006 0.000 2.150 39 E HA -0.163 4.187 4.350 0.000 0.000 0.193 39 E C 2.177 178.758 176.600 -0.032 0.000 0.985 39 E CA 1.062 57.457 56.400 -0.009 0.000 0.814 39 E CB -0.167 29.538 29.700 0.007 0.000 0.752 39 E HN 0.380 nan 8.360 nan 0.000 0.466 40 L N -0.444 120.765 121.223 -0.024 0.000 2.017 40 L HA -0.175 4.166 4.340 0.000 0.000 0.208 40 L C 2.412 179.186 176.870 -0.160 0.000 1.073 40 L CA 1.109 55.917 54.840 -0.052 0.000 0.745 40 L CB -0.674 41.380 42.059 -0.009 0.000 0.894 40 L HN 0.095 nan 8.230 nan 0.000 0.432 41 V N -0.123 119.726 119.914 -0.108 0.000 2.332 41 V HA -0.305 3.815 4.120 0.000 0.000 0.248 41 V C 2.724 178.726 176.094 -0.153 0.000 1.055 41 V CA 1.865 64.090 62.300 -0.125 0.000 1.038 41 V CB -0.698 31.086 31.823 -0.064 0.000 0.651 41 V HN 0.455 nan 8.190 nan 0.000 0.450 42 R N -0.406 120.027 120.500 -0.112 0.000 2.081 42 R HA -0.144 4.196 4.340 0.000 0.000 0.235 42 R C 2.607 178.825 176.300 -0.136 0.000 1.131 42 R CA 1.249 57.290 56.100 -0.098 0.000 0.960 42 R CB -0.194 30.073 30.300 -0.056 0.000 0.856 42 R HN 0.292 nan 8.270 nan 0.000 0.436 43 R N 0.351 120.747 120.500 -0.174 0.000 2.083 43 R HA -0.094 4.247 4.340 0.000 0.000 0.237 43 R C 2.134 178.187 176.300 -0.410 0.000 1.137 43 R CA 1.627 57.597 56.100 -0.216 0.000 0.951 43 R CB -0.846 29.356 30.300 -0.164 0.000 0.851 43 R HN 0.327 nan 8.270 nan 0.000 0.434 44 A N 1.298 123.688 122.820 -0.715 0.000 1.883 44 A HA -0.179 4.141 4.320 0.000 0.000 0.217 44 A C 2.229 179.647 177.584 -0.277 0.000 1.186 44 A CA 1.421 52.978 52.037 -0.800 0.000 0.624 44 A CB -0.401 18.208 19.000 -0.653 0.000 0.822 44 A HN 0.252 nan 8.150 nan 0.000 0.444 45 R N -0.677 119.710 120.500 -0.189 0.000 2.115 45 R HA -0.058 4.282 4.340 0.000 0.000 0.230 45 R C 2.025 178.286 176.300 -0.066 0.000 1.111 45 R CA 1.307 57.350 56.100 -0.095 0.000 0.976 45 R CB -0.726 29.526 30.300 -0.079 0.000 0.870 45 R HN 0.423 nan 8.270 nan 0.000 0.445 46 V N 1.476 121.346 119.914 -0.074 0.000 2.392 46 V HA -0.224 3.896 4.120 0.000 0.000 0.249 46 V C 1.604 177.692 176.094 -0.010 0.000 1.059 46 V CA 1.883 64.161 62.300 -0.036 0.000 1.051 46 V CB -0.317 31.489 31.823 -0.030 0.000 0.658 46 V HN 0.390 nan 8.190 nan 0.000 0.455 47 E N -0.934 119.265 120.200 -0.002 0.000 2.498 47 E HA 0.161 4.511 4.350 0.000 0.000 0.203 47 E C 0.160 176.797 176.600 0.061 0.000 1.013 47 E CA -0.126 56.306 56.400 0.053 0.000 0.927 47 E CB 0.356 30.136 29.700 0.134 0.000 1.012 47 E HN 0.611 nan 8.360 nan 0.000 0.482 48 N N 0.089 118.812 118.700 0.038 0.000 2.405 48 N HA 0.118 4.858 4.740 0.000 0.000 0.285 48 N C -0.322 175.204 175.510 0.026 0.000 1.262 48 N CA -0.445 52.634 53.050 0.048 0.000 0.773 48 N CB 1.761 40.295 38.487 0.078 0.000 1.490 48 N HN -0.119 nan 8.380 nan 0.000 0.486 49 D N 0.044 120.462 120.400 0.031 0.000 2.213 49 D HA 0.052 4.692 4.640 0.000 0.000 0.205 49 D C 0.233 176.553 176.300 0.032 0.000 0.961 49 D CA 1.177 55.191 54.000 0.024 0.000 0.853 49 D CB 0.878 41.691 40.800 0.023 0.000 0.967 49 D HN 0.065 nan 8.370 nan 0.000 0.496 50 V N 0.525 120.472 119.914 0.054 0.000 2.709 50 V HA 0.292 4.412 4.120 0.000 0.000 0.308 50 V C -0.436 175.718 176.094 0.100 0.000 1.062 50 V CA -0.494 61.860 62.300 0.090 0.000 0.901 50 V CB 2.467 34.369 31.823 0.133 0.000 1.003 50 V HN -0.135 nan 8.190 nan 0.000 0.425 51 T N 5.944 120.559 114.554 0.102 0.000 2.812 51 T HA 0.619 4.969 4.350 0.000 0.000 0.282 51 T C -0.800 174.003 174.700 0.171 0.000 0.990 51 T CA -0.233 61.930 62.100 0.106 0.000 0.960 51 T CB 1.275 70.157 68.868 0.024 0.000 0.948 51 T HN 0.512 nan 8.240 nan 0.000 0.438 52 L N 4.409 125.769 121.223 0.228 0.000 2.356 52 L HA 0.804 5.144 4.340 0.000 0.000 0.277 52 L C -1.237 175.837 176.870 0.341 0.000 0.996 52 L CA -0.696 54.317 54.840 0.288 0.000 0.822 52 L CB 1.131 43.328 42.059 0.230 0.000 1.256 52 L HN 0.388 nan 8.230 nan 0.000 0.413 53 V N 3.276 123.345 119.914 0.258 0.000 2.513 53 V HA 0.546 4.667 4.120 0.000 0.000 0.299 53 V C -0.016 176.247 176.094 0.282 0.000 1.035 53 V CA -0.495 61.923 62.300 0.196 0.000 0.889 53 V CB 1.980 33.842 31.823 0.065 0.000 0.988 53 V HN 0.884 nan 8.190 nan 0.000 0.440 54 S N 4.924 120.816 115.700 0.320 0.000 2.525 54 S HA 0.800 5.270 4.470 0.000 0.000 0.290 54 S C -0.730 173.944 174.600 0.122 0.000 1.152 54 S CA -0.670 57.718 58.200 0.313 0.000 1.072 54 S CB 1.485 64.997 63.200 0.519 0.000 1.027 54 S HN 0.505 nan 8.310 nan 0.000 0.500 55 I N 3.027 123.639 120.570 0.070 0.000 2.411 55 I HA 0.523 4.693 4.170 0.000 0.000 0.284 55 I C -1.411 174.780 176.117 0.123 0.000 1.012 55 I CA -0.444 60.878 61.300 0.037 0.000 1.119 55 I CB 1.288 39.268 38.000 -0.034 0.000 1.261 55 I HN 0.691 nan 8.210 nan 0.000 0.448 56 F N 6.899 126.825 119.950 -0.039 0.000 2.630 56 F HA 0.417 4.944 4.527 0.000 0.000 0.325 56 F C -1.241 174.599 175.800 0.065 0.000 1.184 56 F CA -0.743 57.239 58.000 -0.030 0.000 1.011 56 F CB 1.405 40.365 39.000 -0.066 0.000 1.268 56 F HN -0.018 nan 8.300 nan 0.000 0.480 57 V N 5.688 125.326 119.914 -0.460 0.000 2.372 57 V HA 0.154 4.274 4.120 0.000 0.000 0.261 57 V C -0.120 175.568 176.094 -0.677 0.000 1.055 57 V CA -0.402 61.716 62.300 -0.303 0.000 0.930 57 V CB 0.562 32.316 31.823 -0.115 0.000 1.031 57 V HN 0.653 nan 8.190 nan 0.000 0.479 58 N N 8.497 126.972 118.700 -0.374 0.000 2.406 58 N HA 0.295 5.035 4.740 0.000 0.000 0.251 58 N C -1.206 174.389 175.510 0.142 0.000 1.069 58 N CA -1.867 51.047 53.050 -0.226 0.000 0.947 58 N CB 1.601 40.160 38.487 0.120 0.000 1.111 58 N HN 0.224 nan 8.380 nan 0.000 0.497 59 P HA -0.120 nan 4.420 nan 0.000 0.222 59 P C 1.156 178.550 177.300 0.158 0.000 1.147 59 P CA 0.975 64.209 63.100 0.224 0.000 0.790 59 P CB 0.306 32.098 31.700 0.152 0.000 0.780 60 L N 0.034 121.311 121.223 0.089 0.000 2.275 60 L HA -0.111 4.229 4.340 0.000 0.000 0.215 60 L C 2.321 179.153 176.870 -0.064 0.000 1.119 60 L CA 1.203 56.036 54.840 -0.012 0.000 0.790 60 L CB -0.933 41.105 42.059 -0.036 0.000 0.919 60 L HN 0.150 nan 8.230 nan 0.000 0.443 61 Q N -1.022 118.702 119.800 -0.128 0.000 2.246 61 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 61 Q C -0.130 175.462 176.000 -0.679 0.000 0.883 61 Q CA -0.073 55.502 55.803 -0.380 0.000 0.952 61 Q CB 0.241 28.734 28.738 -0.408 0.000 1.078 61 Q HN 0.221 nan 8.270 nan 0.000 0.493 62 F N 0.292 120.195 119.950 -0.078 0.000 2.613 62 F HA 0.652 5.179 4.527 0.000 0.000 0.342 62 F C 1.065 176.827 175.800 -0.063 0.000 1.066 62 F CA -1.014 56.943 58.000 -0.073 0.000 1.002 62 F CB 0.669 39.636 39.000 -0.056 0.000 1.319 62 F HN -0.035 nan 8.300 nan 0.000 0.495 63 G N -0.422 108.474 108.800 0.160 0.000 2.634 63 G HA2 0.411 4.371 3.960 0.000 0.000 0.255 63 G HA3 0.411 4.371 3.960 0.000 0.000 0.255 63 G C -0.486 174.451 174.900 0.061 0.000 1.205 63 G CA -0.427 44.715 45.100 0.070 0.000 0.884 63 G HN 0.876 nan 8.290 nan 0.000 0.549 64 A N 0.249 123.086 122.820 0.029 0.000 3.051 64 A HA 0.549 4.869 4.320 0.000 0.000 0.275 64 A C 0.972 178.564 177.584 0.014 0.000 1.900 64 A CA 1.020 53.068 52.037 0.019 0.000 1.496 64 A CB -1.872 17.133 19.000 0.008 0.000 1.013 64 A HN 2.122 nan 8.150 nan 0.000 0.611 76 E N 1.075 121.243 120.200 -0.053 0.000 2.106 76 E HA -0.213 4.137 4.350 0.000 0.000 0.192 76 E C 1.993 178.568 176.600 -0.041 0.000 0.984 76 E CA 1.698 58.074 56.400 -0.039 0.000 0.806 76 E CB -0.698 28.983 29.700 -0.032 0.000 0.750 76 E HN 0.522 nan 8.360 nan 0.000 0.458 77 R N 0.295 120.768 120.500 -0.044 0.000 2.070 77 R HA -0.163 4.177 4.340 0.000 0.000 0.233 77 R C 1.905 178.181 176.300 -0.041 0.000 1.137 77 R CA 1.971 58.049 56.100 -0.035 0.000 0.945 77 R CB -0.330 29.952 30.300 -0.030 0.000 0.845 77 R HN 0.371 nan 8.270 nan 0.000 0.430 78 D N 0.444 120.801 120.400 -0.072 0.000 2.092 78 D HA -0.172 4.468 4.640 0.000 0.000 0.193 78 D C 1.807 178.080 176.300 -0.044 0.000 0.994 78 D CA 1.759 55.711 54.000 -0.080 0.000 0.828 78 D CB -0.435 40.283 40.800 -0.138 0.000 0.963 78 D HN 0.441 nan 8.370 nan 0.000 0.450 79 A N 0.817 123.616 122.820 -0.036 0.000 1.940 79 A HA -0.077 4.244 4.320 0.000 0.000 0.219 79 A C 2.389 179.986 177.584 0.022 0.000 1.176 79 A CA 2.275 54.309 52.037 -0.005 0.000 0.631 79 A CB -1.112 17.883 19.000 -0.008 0.000 0.814 79 A HN 0.319 nan 8.150 nan 0.000 0.446 80 G N -0.174 108.626 108.800 -0.001 0.000 2.421 80 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 80 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 80 G C 1.553 176.483 174.900 0.050 0.000 1.171 80 G CA 1.028 46.134 45.100 0.010 0.000 0.775 80 G HN 0.439 nan 8.290 nan 0.000 0.543 81 L N -0.093 121.145 121.223 0.024 0.000 2.042 81 L HA -0.039 4.301 4.340 0.000 0.000 0.210 81 L C 2.901 179.787 176.870 0.027 0.000 1.076 81 L CA 0.666 55.520 54.840 0.024 0.000 0.749 81 L CB -0.356 41.709 42.059 0.010 0.000 0.893 81 L HN 0.202 nan 8.230 nan 0.000 0.432 82 L N -1.549 119.689 121.223 0.025 0.000 2.109 82 L HA -0.205 4.135 4.340 0.000 0.000 0.207 82 L C 2.720 179.605 176.870 0.025 0.000 1.086 82 L CA 0.837 55.685 54.840 0.014 0.000 0.760 82 L CB -0.856 41.208 42.059 0.008 0.000 0.910 82 L HN 0.366 nan 8.230 nan 0.000 0.437 83 H N 0.879 119.930 119.070 -0.032 0.000 2.319 83 H HA -0.195 4.361 4.556 0.000 0.000 0.299 83 H C 1.540 176.849 175.328 -0.032 0.000 1.092 83 H CA 2.149 58.176 56.048 -0.036 0.000 1.302 83 H CB 0.202 29.945 29.762 -0.032 0.000 1.373 83 H HN 0.321 nan 8.280 nan 0.000 0.497 84 D N 0.430 120.887 120.400 0.095 0.000 2.178 84 D HA -0.056 4.585 4.640 0.000 0.000 0.202 84 D C 1.978 178.264 176.300 -0.025 0.000 0.974 84 D CA 1.039 55.060 54.000 0.035 0.000 0.841 84 D CB -0.407 40.427 40.800 0.057 0.000 0.953 84 D HN 0.437 nan 8.370 nan 0.000 0.478 85 A N 0.298 123.102 122.820 -0.025 0.000 2.239 85 A HA -0.080 4.241 4.320 0.000 0.000 0.209 85 A C 0.593 178.135 177.584 -0.069 0.000 1.171 85 A CA 0.366 52.380 52.037 -0.039 0.000 0.768 85 A CB -0.182 18.802 19.000 -0.027 0.000 0.790 85 A HN 0.150 nan 8.150 nan 0.000 0.478 86 Q N -1.537 118.196 119.800 -0.112 0.000 2.493 86 Q HA -0.129 4.211 4.340 0.000 0.000 0.278 86 Q C -0.382 175.546 176.000 -0.120 0.000 1.198 86 Q CA 0.735 56.453 55.803 -0.142 0.000 0.880 86 Q CB -2.685 25.989 28.738 -0.106 0.000 1.260 86 Q HN 0.395 nan 8.270 nan 0.000 0.470 87 V N 1.390 121.241 119.914 -0.105 0.000 2.715 87 V HA -0.004 4.116 4.120 0.000 0.000 0.299 87 V C 1.616 177.636 176.094 -0.124 0.000 1.054 87 V CA 0.507 62.764 62.300 -0.073 0.000 1.077 87 V CB 1.122 32.927 31.823 -0.030 0.000 0.972 87 V HN 0.246 nan 8.190 nan 0.000 0.484 88 D N 2.125 122.452 120.400 -0.122 0.000 2.183 88 D HA 0.020 4.661 4.640 0.000 0.000 0.205 88 D C -0.345 175.577 176.300 -0.630 0.000 0.962 88 D CA 1.584 55.377 54.000 -0.345 0.000 0.849 88 D CB 0.331 40.988 40.800 -0.239 0.000 0.978 88 D HN 0.585 nan 8.370 nan 0.000 0.488 89 Y N -0.132 120.174 120.300 0.009 0.000 2.433 89 Y HA 0.368 4.918 4.550 0.000 0.000 0.337 89 Y C -0.722 175.208 175.900 0.050 0.000 1.026 89 Y CA -1.160 56.952 58.100 0.020 0.000 1.037 89 Y CB 1.960 40.425 38.460 0.007 0.000 1.245 89 Y HN -0.256 nan 8.280 nan 0.000 0.443 90 L N 4.744 126.074 121.223 0.178 0.000 2.298 90 L HA 0.562 4.902 4.340 0.000 0.000 0.284 90 L C -1.658 175.322 176.870 0.184 0.000 1.013 90 L CA -0.744 54.184 54.840 0.146 0.000 0.824 90 L CB 0.414 42.511 42.059 0.062 0.000 1.221 90 L HN 0.507 nan 8.230 nan 0.000 0.418 91 F N 5.879 125.853 119.950 0.039 0.000 2.371 91 F HA 0.689 5.216 4.527 0.000 0.000 0.363 91 F C 0.021 175.823 175.800 0.004 0.000 1.122 91 F CA -0.999 56.994 58.000 -0.011 0.000 1.129 91 F CB 1.028 40.031 39.000 0.004 0.000 1.173 91 F HN 0.634 nan 8.300 nan 0.000 0.489 92 A N 8.879 131.519 122.820 -0.301 0.000 3.105 92 A HA 0.486 4.806 4.320 0.000 0.000 0.336 92 A C -2.815 174.630 177.584 -0.231 0.000 1.042 92 A CA -1.350 50.542 52.037 -0.241 0.000 0.851 92 A CB -0.498 18.478 19.000 -0.040 0.000 1.068 92 A HN 0.478 nan 8.150 nan 0.000 0.477 93 P HA 0.261 nan 4.420 nan 0.000 0.277 93 P C 0.471 177.702 177.300 -0.115 0.000 1.240 93 P CA 0.259 63.111 63.100 -0.413 0.000 0.798 93 P CB 0.942 32.157 31.700 -0.807 0.000 0.979 94 T N -1.910 112.622 114.554 -0.035 0.000 2.788 94 T HA 0.111 4.462 4.350 0.000 0.000 0.287 94 T C 1.568 176.335 174.700 0.111 0.000 1.007 94 T CA -0.610 61.525 62.100 0.059 0.000 1.005 94 T CB -0.202 68.675 68.868 0.017 0.000 1.012 94 T HN 0.106 nan 8.240 nan 0.000 0.530 95 V N 1.614 121.676 119.914 0.247 0.000 2.324 95 V HA -0.202 3.918 4.120 0.000 0.000 0.250 95 V C 2.992 179.168 176.094 0.137 0.000 1.060 95 V CA 2.456 64.943 62.300 0.312 0.000 1.042 95 V CB -1.296 30.702 31.823 0.290 0.000 0.650 95 V HN 1.021 nan 8.190 nan 0.000 0.450 96 S N -0.498 115.255 115.700 0.088 0.000 2.402 96 S HA -0.176 4.294 4.470 0.000 0.000 0.229 96 S C 1.700 176.303 174.600 0.005 0.000 1.021 96 S CA 1.229 59.465 58.200 0.061 0.000 0.974 96 S CB -0.372 62.856 63.200 0.047 0.000 0.800 96 S HN 0.636 nan 8.310 nan 0.000 0.484 97 D N 1.017 121.392 120.400 -0.043 0.000 2.144 97 D HA -0.022 4.618 4.640 0.000 0.000 0.200 97 D C 1.770 177.983 176.300 -0.145 0.000 0.978 97 D CA 0.951 54.912 54.000 -0.066 0.000 0.833 97 D CB -0.077 40.681 40.800 -0.070 0.000 0.961 97 D HN 0.309 nan 8.370 nan 0.000 0.470 98 M N -0.490 118.907 119.600 -0.337 0.000 2.325 98 M HA -0.050 4.430 4.480 0.000 0.000 0.265 98 M C 0.148 176.171 176.300 -0.461 0.000 1.094 98 M CA 0.932 55.870 55.300 -0.603 0.000 1.161 98 M CB -0.058 31.753 32.600 -1.315 0.000 1.358 98 M HN -0.067 nan 8.290 nan 0.000 0.446 99 Y N 0.286 120.603 120.300 0.029 0.000 2.658 99 Y HA 0.321 4.872 4.550 0.000 0.000 0.362 99 Y C -1.610 174.319 175.900 0.049 0.000 1.017 99 Y CA -3.198 54.937 58.100 0.057 0.000 1.134 99 Y CB -0.574 37.947 38.460 0.101 0.000 1.144 99 Y HN 0.142 nan 8.280 nan 0.000 0.655 100 P HA -0.121 nan 4.420 nan 0.000 0.222 100 P C 0.015 177.372 177.300 0.096 0.000 1.147 100 P CA 1.167 64.325 63.100 0.096 0.000 0.790 100 P CB 0.672 32.409 31.700 0.061 0.000 0.780 101 R N -1.297 119.269 120.500 0.110 0.000 2.836 101 R HA 0.657 4.997 4.340 0.000 0.000 0.269 101 R C -3.084 173.267 176.300 0.085 0.000 1.010 101 R CA -2.427 53.722 56.100 0.081 0.000 0.930 101 R CB -0.154 30.180 30.300 0.057 0.000 1.218 101 R HN -0.277 nan 8.270 nan 0.000 0.473 102 P HA 0.064 nan 4.420 nan 0.000 0.268 102 P C -0.339 176.951 177.300 -0.017 0.000 1.205 102 P CA -0.133 62.967 63.100 -0.001 0.000 0.771 102 P CB 0.436 32.130 31.700 -0.009 0.000 0.858 103 M N 2.802 122.346 119.600 -0.093 0.000 2.269 103 M HA 0.011 4.491 4.480 0.000 0.000 0.350 103 M C 1.190 177.463 176.300 -0.046 0.000 1.429 103 M CA 1.044 56.300 55.300 -0.075 0.000 1.063 103 M CB 0.083 32.577 32.600 -0.178 0.000 1.841 103 M HN 0.472 nan 8.290 nan 0.000 0.455 104 Q N 0.778 120.570 119.800 -0.012 0.000 2.378 104 Q HA 0.102 4.442 4.340 0.000 0.000 0.216 104 Q C -0.112 175.888 176.000 -0.001 0.000 0.892 104 Q CA 0.417 56.216 55.803 -0.007 0.000 0.931 104 Q CB 0.658 29.398 28.738 0.003 0.000 1.086 104 Q HN 0.678 nan 8.270 nan 0.000 0.528 105 T N 0.988 115.546 114.554 0.007 0.000 2.856 105 T HA 0.380 4.730 4.350 0.000 0.000 0.292 105 T C -0.426 174.281 174.700 0.012 0.000 0.980 105 T CA -0.234 61.875 62.100 0.016 0.000 1.091 105 T CB 1.672 70.558 68.868 0.030 0.000 0.936 105 T HN -0.181 nan 8.240 nan 0.000 0.503 106 V N 3.648 123.571 119.914 0.014 0.000 2.588 106 V HA 0.493 4.613 4.120 0.000 0.000 0.304 106 V C -0.278 175.830 176.094 0.025 0.000 1.042 106 V CA -0.840 61.468 62.300 0.015 0.000 0.877 106 V CB 2.041 33.870 31.823 0.009 0.000 0.996 106 V HN 0.709 nan 8.190 nan 0.000 0.425 107 V N 3.253 123.185 119.914 0.031 0.000 2.513 107 V HA 0.689 4.809 4.120 0.000 0.000 0.299 107 V C -0.662 175.454 176.094 0.037 0.000 1.035 107 V CA -0.292 62.029 62.300 0.034 0.000 0.889 107 V CB 1.872 33.718 31.823 0.038 0.000 0.988 107 V HN 0.945 nan 8.190 nan 0.000 0.440 108 D N 2.088 122.510 120.400 0.037 0.000 2.602 108 D HA 0.566 5.207 4.640 0.000 0.000 0.236 108 D C -1.309 175.015 176.300 0.041 0.000 1.209 108 D CA -0.306 53.723 54.000 0.048 0.000 0.831 108 D CB 2.784 43.614 40.800 0.049 0.000 1.478 108 D HN 0.233 nan 8.370 nan 0.000 0.438 109 V N 3.923 123.866 119.914 0.047 0.000 2.320 109 V HA 0.239 4.359 4.120 0.000 0.000 0.257 109 V C -1.748 174.369 176.094 0.038 0.000 0.996 109 V CA -1.108 61.209 62.300 0.027 0.000 0.928 109 V CB 1.169 32.991 31.823 -0.001 0.000 1.169 109 V HN 0.423 nan 8.190 nan 0.000 0.475 110 P HA -0.055 nan 4.420 nan 0.000 0.215 110 P C -1.414 175.912 177.300 0.044 0.000 1.153 110 P CA 1.547 64.679 63.100 0.052 0.000 0.853 110 P CB -0.650 31.074 31.700 0.040 0.000 0.788 111 P HA -0.069 nan 4.420 nan 0.000 0.218 111 P C 1.452 178.762 177.300 0.017 0.000 1.149 111 P CA 1.154 64.266 63.100 0.020 0.000 0.817 111 P CB -0.372 31.336 31.700 0.012 0.000 0.785 112 L N -1.604 119.622 121.223 0.005 0.000 2.162 112 L HA 0.100 4.440 4.340 0.000 0.000 0.205 112 L C 2.490 179.352 176.870 -0.014 0.000 1.086 112 L CA 1.334 56.162 54.840 -0.021 0.000 0.778 112 L CB -1.199 40.822 42.059 -0.064 0.000 0.928 112 L HN 0.031 nan 8.230 nan 0.000 0.446 113 G N -0.471 108.355 108.800 0.044 0.000 2.534 113 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 113 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 113 G C 1.028 176.077 174.900 0.248 0.000 1.128 113 G CA 0.257 45.476 45.100 0.198 0.000 0.784 113 G HN 0.386 nan 8.290 nan 0.000 0.542 114 N N -0.029 118.746 118.700 0.124 0.000 2.322 114 N HA 0.115 4.855 4.740 0.000 0.000 0.194 114 N C 0.421 175.963 175.510 0.054 0.000 1.126 114 N CA -0.033 53.068 53.050 0.085 0.000 0.845 114 N CB 0.356 38.874 38.487 0.052 0.000 0.976 114 N HN 0.168 nan 8.380 nan 0.000 0.475 115 Q N 0.226 120.066 119.800 0.066 0.000 2.212 115 Q HA 0.319 4.659 4.340 0.000 0.000 0.238 115 Q C 1.366 177.399 176.000 0.056 0.000 0.955 115 Q CA -0.537 55.293 55.803 0.045 0.000 0.906 115 Q CB 1.673 30.434 28.738 0.039 0.000 1.215 115 Q HN 0.038 nan 8.270 nan 0.000 0.478 116 I N -0.862 119.720 120.570 0.021 0.000 4.907 116 I HA -0.563 3.607 4.170 0.000 0.000 0.038 116 I C 1.845 177.908 176.117 -0.091 0.000 0.635 116 I CA 1.828 63.121 61.300 -0.010 0.000 0.207 116 I CB -1.133 36.914 38.000 0.079 0.000 0.320 116 I HN 0.828 nan 8.210 nan 0.000 0.150 117 E N 2.244 122.386 120.200 -0.097 0.000 2.153 117 E HA -0.105 4.246 4.350 0.000 0.000 0.194 117 E C 1.925 178.306 176.600 -0.365 0.000 0.988 117 E CA 1.452 57.719 56.400 -0.221 0.000 0.811 117 E CB -0.517 29.121 29.700 -0.104 0.000 0.746 117 E HN 0.854 nan 8.360 nan 0.000 0.466 118 G N 0.961 109.668 108.800 -0.155 0.000 2.653 118 G HA2 -0.155 3.805 3.960 0.000 0.000 0.212 118 G HA3 -0.155 3.805 3.960 0.000 0.000 0.212 118 G C 0.923 175.756 174.900 -0.112 0.000 1.138 118 G CA 1.159 46.170 45.100 -0.149 0.000 0.782 118 G HN 0.666 nan 8.290 nan 0.000 0.535 119 E N -0.488 119.646 120.200 -0.110 0.000 3.586 119 E HA -0.106 4.244 4.350 0.000 0.000 0.433 119 E C 1.045 177.615 176.600 -0.050 0.000 1.629 119 E CA 1.943 58.290 56.400 -0.087 0.000 1.590 119 E CB -1.356 28.272 29.700 -0.120 0.000 1.485 119 E HN 1.885 nan 8.360 nan 0.000 0.412 120 A N 1.479 124.269 122.820 -0.050 0.000 2.360 120 A HA 0.659 4.979 4.320 0.000 0.000 0.309 120 A C 0.207 177.774 177.584 -0.028 0.000 1.311 120 A CA 0.312 52.333 52.037 -0.027 0.000 0.805 120 A CB 0.545 19.533 19.000 -0.020 0.000 1.144 120 A HN 0.594 nan 8.150 nan 0.000 0.486 121 R N 1.783 122.275 120.500 -0.013 0.000 2.795 121 R HA 0.592 4.933 4.340 0.000 0.000 0.268 121 R C -2.716 173.599 176.300 0.024 0.000 1.041 121 R CA -1.758 54.340 56.100 -0.003 0.000 0.927 121 R CB 0.220 30.507 30.300 -0.022 0.000 1.235 121 R HN 0.431 nan 8.270 nan 0.000 0.463 122 P HA 0.027 nan 4.420 nan 0.000 0.274 122 P C 0.092 177.428 177.300 0.061 0.000 1.264 122 P CA -0.299 62.822 63.100 0.035 0.000 0.795 122 P CB -0.012 31.702 31.700 0.024 0.000 1.064 123 G N -0.160 108.672 108.800 0.053 0.000 2.595 123 G HA2 -0.172 3.788 3.960 0.000 0.000 0.287 123 G HA3 -0.172 3.788 3.960 0.000 0.000 0.287 123 G C 1.080 176.014 174.900 0.056 0.000 0.660 123 G CA 0.171 45.314 45.100 0.072 0.000 2.101 123 G HN 0.647 nan 8.290 nan 0.000 0.529 124 H N 1.343 120.393 119.070 -0.035 0.000 2.426 124 H HA -0.133 4.423 4.556 0.000 0.000 0.298 124 H C 0.760 175.853 175.328 -0.391 0.000 1.107 124 H CA 1.288 57.216 56.048 -0.199 0.000 1.298 124 H CB 0.255 29.906 29.762 -0.184 0.000 1.377 124 H HN 0.604 nan 8.280 nan 0.000 0.519 125 F N -1.084 118.869 119.950 0.005 0.000 2.654 125 F HA 0.293 4.820 4.527 0.000 0.000 0.303 125 F C 1.971 177.747 175.800 -0.041 0.000 1.099 125 F CA 0.265 58.238 58.000 -0.046 0.000 1.270 125 F CB 0.372 39.374 39.000 0.004 0.000 1.024 125 F HN 0.102 nan 8.300 nan 0.000 0.548 126 A N 0.482 123.346 122.820 0.074 0.000 1.902 126 A HA -0.078 4.242 4.320 0.000 0.000 0.217 126 A C 2.561 180.156 177.584 0.019 0.000 1.181 126 A CA 1.996 54.059 52.037 0.045 0.000 0.623 126 A CB -1.321 17.691 19.000 0.021 0.000 0.818 126 A HN 0.419 nan 8.150 nan 0.000 0.443 127 G N -0.473 108.309 108.800 -0.031 0.000 2.446 127 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 127 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 127 G C 1.530 176.441 174.900 0.018 0.000 1.168 127 G CA 1.378 46.460 45.100 -0.029 0.000 0.771 127 G HN 0.333 nan 8.290 nan 0.000 0.551 128 V N 1.562 121.488 119.914 0.019 0.000 2.295 128 V HA -0.135 3.985 4.120 0.000 0.000 0.246 128 V C 3.339 179.470 176.094 0.060 0.000 1.049 128 V CA 2.137 64.478 62.300 0.068 0.000 1.024 128 V CB -0.973 30.936 31.823 0.144 0.000 0.648 128 V HN 0.484 nan 8.190 nan 0.000 0.447 129 A N -0.296 122.561 122.820 0.060 0.000 1.902 129 A HA -0.207 4.113 4.320 0.000 0.000 0.217 129 A C 2.391 179.989 177.584 0.024 0.000 1.181 129 A CA 2.459 54.512 52.037 0.027 0.000 0.623 129 A CB -0.938 18.086 19.000 0.039 0.000 0.818 129 A HN 0.522 nan 8.150 nan 0.000 0.443 130 T N -0.895 113.687 114.554 0.047 0.000 2.737 130 T HA -0.122 4.229 4.350 0.000 0.000 0.265 130 T C 1.860 176.615 174.700 0.093 0.000 1.038 130 T CA 1.528 63.666 62.100 0.063 0.000 1.144 130 T CB -0.531 68.373 68.868 0.060 0.000 0.866 130 T HN 0.185 nan 8.240 nan 0.000 0.434 131 V N 1.212 121.202 119.914 0.127 0.000 2.548 131 V HA -0.090 4.030 4.120 0.000 0.000 0.249 131 V C 2.425 178.575 176.094 0.093 0.000 1.055 131 V CA 1.274 63.688 62.300 0.190 0.000 1.065 131 V CB -0.362 31.636 31.823 0.292 0.000 0.681 131 V HN 0.331 nan 8.190 nan 0.000 0.462 132 V N -0.277 119.635 119.914 -0.003 0.000 2.358 132 V HA -0.183 3.937 4.120 0.000 0.000 0.246 132 V C 2.662 178.517 176.094 -0.399 0.000 1.047 132 V CA 2.272 64.441 62.300 -0.218 0.000 1.035 132 V CB -0.580 31.095 31.823 -0.247 0.000 0.658 132 V HN 0.588 nan 8.190 nan 0.000 0.452 133 S N -0.591 115.011 115.700 -0.163 0.000 2.370 133 S HA -0.265 4.205 4.470 0.000 0.000 0.226 133 S C 2.031 176.655 174.600 0.040 0.000 1.033 133 S CA 1.925 60.111 58.200 -0.024 0.000 1.011 133 S CB -0.280 62.948 63.200 0.047 0.000 0.852 133 S HN 0.586 nan 8.310 nan 0.000 0.457 134 K N 0.906 121.333 120.400 0.046 0.000 2.057 134 K HA 0.012 4.333 4.320 0.000 0.000 0.206 134 K C 2.014 178.646 176.600 0.054 0.000 1.050 134 K CA 0.947 57.276 56.287 0.069 0.000 0.935 134 K CB -0.219 32.345 32.500 0.107 0.000 0.715 134 K HN 0.271 nan 8.250 nan 0.000 0.439 135 L N 0.306 121.566 121.223 0.062 0.000 2.046 135 L HA -0.179 4.162 4.340 0.000 0.000 0.208 135 L C 2.325 179.241 176.870 0.077 0.000 1.077 135 L CA 0.936 55.831 54.840 0.091 0.000 0.747 135 L CB -0.439 41.796 42.059 0.294 0.000 0.896 135 L HN 0.147 nan 8.230 nan 0.000 0.432 136 F N 0.365 120.356 119.950 0.069 0.000 2.171 136 F HA -0.198 4.329 4.527 0.000 0.000 0.300 136 F C 2.500 178.258 175.800 -0.070 0.000 1.090 136 F CA 0.887 58.891 58.000 0.007 0.000 1.293 136 F CB -1.152 37.905 39.000 0.095 0.000 1.013 136 F HN 0.182 nan 8.300 nan 0.000 0.486 137 N N 0.442 119.229 118.700 0.144 0.000 2.188 137 N HA -0.122 4.618 4.740 0.000 0.000 0.184 137 N C 2.102 177.581 175.510 -0.052 0.000 1.018 137 N CA 1.061 54.135 53.050 0.040 0.000 0.858 137 N CB -0.372 38.139 38.487 0.040 0.000 0.989 137 N HN 0.272 nan 8.380 nan 0.000 0.426 138 I N 0.121 120.630 120.570 -0.101 0.000 2.233 138 I HA -0.163 4.007 4.170 0.000 0.000 0.243 138 I C 1.932 177.864 176.117 -0.308 0.000 1.093 138 I CA 0.762 61.931 61.300 -0.218 0.000 1.380 138 I CB -0.064 37.765 38.000 -0.285 0.000 1.067 138 I HN -0.109 nan 8.210 nan 0.000 0.413 139 V N 0.532 120.231 119.914 -0.357 0.000 2.649 139 V HA 0.074 4.194 4.120 0.000 0.000 0.248 139 V C 1.551 177.474 176.094 -0.285 0.000 1.054 139 V CA 0.991 63.025 62.300 -0.444 0.000 1.073 139 V CB -1.071 30.279 31.823 -0.788 0.000 0.699 139 V HN 0.674 nan 8.190 nan 0.000 0.463 140 G N 2.247 110.935 108.800 -0.186 0.000 2.366 140 G HA2 -0.206 3.754 3.960 0.000 0.000 0.299 140 G HA3 -0.206 3.754 3.960 0.000 0.000 0.299 140 G C -1.465 173.357 174.900 -0.130 0.000 1.020 140 G CA 0.254 45.275 45.100 -0.131 0.000 1.026 140 G HN 0.504 nan 8.290 nan 0.000 0.512 141 P HA 0.284 nan 4.420 nan 0.000 0.276 141 P C 0.345 177.597 177.300 -0.079 0.000 1.252 141 P CA -0.427 62.627 63.100 -0.076 0.000 0.802 141 P CB 1.178 32.889 31.700 0.017 0.000 1.035 142 D N -0.378 120.004 120.400 -0.030 0.000 2.183 142 D HA 0.120 4.760 4.640 0.000 0.000 0.205 142 D C 0.558 176.826 176.300 -0.053 0.000 0.962 142 D CA 1.042 55.019 54.000 -0.038 0.000 0.849 142 D CB 0.436 41.234 40.800 -0.004 0.000 0.978 142 D HN 0.461 nan 8.370 nan 0.000 0.488 143 A N 0.096 122.914 122.820 -0.004 0.000 2.515 143 A HA 0.694 5.014 4.320 0.000 0.000 0.298 143 A C -1.438 176.116 177.584 -0.049 0.000 1.059 143 A CA -0.449 51.537 52.037 -0.085 0.000 0.698 143 A CB 2.156 21.116 19.000 -0.066 0.000 1.289 143 A HN 0.067 nan 8.150 nan 0.000 0.404 144 A N 0.750 123.434 122.820 -0.227 0.000 2.414 144 A HA 0.800 5.120 4.320 0.000 0.000 0.306 144 A C -1.719 175.657 177.584 -0.348 0.000 1.054 144 A CA -0.390 51.618 52.037 -0.049 0.000 0.724 144 A CB 0.861 20.072 19.000 0.351 0.000 1.267 144 A HN 0.863 nan 8.150 nan 0.000 0.418 145 Y N 0.395 120.588 120.300 -0.179 0.000 2.364 145 Y HA 0.711 5.261 4.550 0.000 0.000 0.340 145 Y C -0.712 174.918 175.900 -0.450 0.000 0.975 145 Y CA -0.616 57.401 58.100 -0.138 0.000 1.089 145 Y CB 1.762 40.162 38.460 -0.099 0.000 1.192 145 Y HN 0.572 nan 8.280 nan 0.000 0.454 146 F N 0.256 120.263 119.950 0.095 0.000 2.588 146 F HA 0.674 5.201 4.527 0.000 0.000 0.310 146 F C 0.581 176.413 175.800 0.054 0.000 1.082 146 F CA -1.358 56.675 58.000 0.055 0.000 0.929 146 F CB 2.012 41.020 39.000 0.013 0.000 1.254 146 F HN 0.587 nan 8.300 nan 0.000 0.455 147 G N 0.746 109.677 108.800 0.218 0.000 2.390 147 G HA2 0.246 4.206 3.960 0.000 0.000 0.270 147 G HA3 0.246 4.206 3.960 0.000 0.000 0.270 147 G C 0.309 175.288 174.900 0.132 0.000 1.211 147 G CA -0.340 44.844 45.100 0.141 0.000 0.842 147 G HN 0.856 nan 8.290 nan 0.000 0.519 148 E N 0.933 121.200 120.200 0.110 0.000 2.409 148 E HA -0.132 4.218 4.350 0.000 0.000 0.198 148 E C 2.054 178.757 176.600 0.172 0.000 1.024 148 E CA 0.541 57.018 56.400 0.129 0.000 0.861 148 E CB 0.214 30.009 29.700 0.158 0.000 0.788 148 E HN 0.558 nan 8.360 nan 0.000 0.521 149 K N 1.495 121.966 120.400 0.117 0.000 2.074 149 K HA -0.142 4.178 4.320 0.000 0.000 0.209 149 K C 0.310 176.976 176.600 0.110 0.000 1.048 149 K CA 1.251 57.591 56.287 0.089 0.000 0.926 149 K CB 0.172 32.708 32.500 0.060 0.000 0.713 149 K HN -0.080 nan 8.250 nan 0.000 0.444 150 D N 0.442 120.919 120.400 0.128 0.000 2.564 150 D HA 0.028 4.668 4.640 0.000 0.000 0.226 150 D C 0.126 176.498 176.300 0.119 0.000 1.149 150 D CA -0.135 53.948 54.000 0.139 0.000 0.994 150 D CB 0.012 40.904 40.800 0.153 0.000 1.029 150 D HN 0.128 nan 8.370 nan 0.000 0.517 151 F N 1.477 121.433 119.950 0.010 0.000 2.186 151 F HA -0.181 4.346 4.527 0.000 0.000 0.299 151 F C 2.434 178.200 175.800 -0.058 0.000 1.090 151 F CA 1.453 59.443 58.000 -0.017 0.000 1.307 151 F CB 0.418 39.408 39.000 -0.016 0.000 1.019 151 F HN 0.176 nan 8.300 nan 0.000 0.489 152 Q N 0.010 119.874 119.800 0.107 0.000 2.083 152 Q HA -0.256 4.084 4.340 0.000 0.000 0.198 152 Q C 2.358 178.152 176.000 -0.343 0.000 0.969 152 Q CA 1.646 57.391 55.803 -0.097 0.000 0.838 152 Q CB -0.357 28.308 28.738 -0.122 0.000 0.900 152 Q HN 0.588 nan 8.270 nan 0.000 0.436 153 Q N -0.005 119.631 119.800 -0.272 0.000 2.062 153 Q HA -0.248 4.092 4.340 0.000 0.000 0.209 153 Q C 2.113 177.941 176.000 -0.287 0.000 0.996 153 Q CA 1.877 57.543 55.803 -0.228 0.000 0.859 153 Q CB -0.267 28.476 28.738 0.008 0.000 0.920 153 Q HN 0.458 nan 8.270 nan 0.000 0.415 154 L N 0.084 121.128 121.223 -0.298 0.000 2.012 154 L HA -0.157 4.183 4.340 0.000 0.000 0.210 154 L C 2.250 178.880 176.870 -0.400 0.000 1.073 154 L CA 1.603 56.206 54.840 -0.396 0.000 0.748 154 L CB -0.703 41.133 42.059 -0.373 0.000 0.891 154 L HN 0.172 nan 8.230 nan 0.000 0.431 155 V N -0.207 119.455 119.914 -0.420 0.000 2.392 155 V HA -0.316 3.804 4.120 0.000 0.000 0.249 155 V C 2.534 178.490 176.094 -0.230 0.000 1.059 155 V CA 2.183 64.293 62.300 -0.315 0.000 1.051 155 V CB -0.586 31.093 31.823 -0.239 0.000 0.658 155 V HN 0.443 nan 8.190 nan 0.000 0.455 156 I N -0.491 119.926 120.570 -0.254 0.000 2.202 156 I HA -0.233 3.937 4.170 0.000 0.000 0.242 156 I C 2.260 178.275 176.117 -0.170 0.000 1.091 156 I CA 1.753 62.929 61.300 -0.206 0.000 1.368 156 I CB -0.238 37.606 38.000 -0.259 0.000 1.058 156 I HN 0.220 nan 8.210 nan 0.000 0.410 157 I N 0.231 120.661 120.570 -0.233 0.000 2.226 157 I HA -0.280 3.890 4.170 0.000 0.000 0.245 157 I C 2.674 178.705 176.117 -0.142 0.000 1.100 157 I CA 1.317 62.485 61.300 -0.218 0.000 1.374 157 I CB -0.409 37.318 38.000 -0.456 0.000 1.057 157 I HN 0.109 nan 8.210 nan 0.000 0.413 158 R N 0.158 120.550 120.500 -0.180 0.000 2.103 158 R HA -0.232 4.108 4.340 0.000 0.000 0.242 158 R C 2.453 178.709 176.300 -0.073 0.000 1.142 158 R CA 1.468 57.496 56.100 -0.120 0.000 0.960 158 R CB -0.422 29.793 30.300 -0.142 0.000 0.858 158 R HN 0.169 nan 8.270 nan 0.000 0.439 159 R N 1.243 121.696 120.500 -0.079 0.000 2.075 159 R HA -0.028 4.312 4.340 0.000 0.000 0.232 159 R C 2.071 178.355 176.300 -0.026 0.000 1.126 159 R CA 1.553 57.624 56.100 -0.050 0.000 0.963 159 R CB -0.595 29.672 30.300 -0.055 0.000 0.858 159 R HN 0.222 nan 8.270 nan 0.000 0.435 160 M N -0.451 119.135 119.600 -0.023 0.000 2.117 160 M HA -0.156 4.324 4.480 0.000 0.000 0.262 160 M C 1.659 177.981 176.300 0.036 0.000 1.065 160 M CA 1.776 57.081 55.300 0.008 0.000 1.114 160 M CB -0.016 32.590 32.600 0.010 0.000 1.361 160 M HN 0.061 nan 8.290 nan 0.000 0.408 161 V N 0.810 120.749 119.914 0.043 0.000 2.295 161 V HA -0.297 3.823 4.120 0.000 0.000 0.246 161 V C 1.950 178.054 176.094 0.017 0.000 1.049 161 V CA 2.406 64.739 62.300 0.055 0.000 1.024 161 V CB -0.915 30.939 31.823 0.052 0.000 0.648 161 V HN 0.569 nan 8.190 nan 0.000 0.447 162 D N -0.003 120.395 120.400 -0.002 0.000 2.084 162 D HA -0.195 4.445 4.640 0.000 0.000 0.194 162 D C 1.814 178.114 176.300 0.000 0.000 0.990 162 D CA 1.488 55.483 54.000 -0.007 0.000 0.826 162 D CB -0.187 40.604 40.800 -0.015 0.000 0.971 162 D HN 0.366 nan 8.370 nan 0.000 0.453 163 D N -0.788 119.613 120.400 0.003 0.000 2.149 163 D HA -0.126 4.514 4.640 0.000 0.000 0.198 163 D C 1.564 177.872 176.300 0.013 0.000 0.990 163 D CA 0.868 54.873 54.000 0.007 0.000 0.839 163 D CB -0.078 40.727 40.800 0.008 0.000 0.948 163 D HN 0.299 nan 8.370 nan 0.000 0.460 164 M N -0.786 118.828 119.600 0.022 0.000 2.428 164 M HA 0.331 4.812 4.480 0.000 0.000 0.239 164 M C 0.701 177.017 176.300 0.026 0.000 1.121 164 M CA -0.281 55.037 55.300 0.030 0.000 1.019 164 M CB -0.489 32.139 32.600 0.047 0.000 1.485 164 M HN -0.004 nan 8.290 nan 0.000 0.484 165 A N 1.297 124.127 122.820 0.016 0.000 2.783 165 A HA -0.200 4.120 4.320 0.000 0.000 0.292 165 A C 0.314 177.902 177.584 0.007 0.000 1.495 165 A CA 0.324 52.365 52.037 0.006 0.000 0.787 165 A CB -2.652 16.350 19.000 0.003 0.000 1.017 165 A HN 0.518 nan 8.150 nan 0.000 0.516 166 I N 1.124 121.705 120.570 0.018 0.000 2.517 166 I HA 0.144 4.315 4.170 0.000 0.000 0.285 166 I C -1.239 174.854 176.117 -0.041 0.000 1.106 166 I CA -1.304 60.006 61.300 0.016 0.000 1.402 166 I CB 0.790 38.840 38.000 0.084 0.000 1.399 166 I HN 0.219 nan 8.210 nan 0.000 0.535 167 P HA 0.179 nan 4.420 nan 0.000 0.220 167 P C -0.810 176.413 177.300 -0.128 0.000 1.806 167 P CA 0.104 63.159 63.100 -0.075 0.000 0.976 167 P CB -0.012 31.655 31.700 -0.056 0.000 1.952 168 V N 1.771 121.578 119.914 -0.178 0.000 2.686 168 V HA 0.346 4.466 4.120 0.000 0.000 0.306 168 V C 0.444 176.419 176.094 -0.199 0.000 1.065 168 V CA -0.974 61.167 62.300 -0.265 0.000 0.894 168 V CB 2.855 34.324 31.823 -0.590 0.000 1.004 168 V HN 0.228 nan 8.190 nan 0.000 0.424 169 R N 4.464 124.867 120.500 -0.162 0.000 2.389 169 R HA 0.442 4.782 4.340 0.000 0.000 0.295 169 R C -1.041 175.163 176.300 -0.161 0.000 1.075 169 R CA -0.444 55.576 56.100 -0.133 0.000 1.005 169 R CB 0.572 30.808 30.300 -0.107 0.000 0.987 169 R HN 0.545 nan 8.270 nan 0.000 0.452 170 I N 5.839 126.341 120.570 -0.113 0.000 2.321 170 I HA 0.225 4.395 4.170 0.000 0.000 0.291 170 I C -0.268 175.790 176.117 -0.098 0.000 0.998 170 I CA -0.666 60.596 61.300 -0.064 0.000 1.227 170 I CB 1.543 39.521 38.000 -0.037 0.000 1.368 170 I HN 0.348 nan 8.210 nan 0.000 0.466 171 V N 5.272 125.095 119.914 -0.152 0.000 2.417 171 V HA 0.606 4.726 4.120 0.000 0.000 0.291 171 V C 0.641 176.761 176.094 0.043 0.000 1.024 171 V CA -0.712 61.514 62.300 -0.123 0.000 0.861 171 V CB 1.657 33.307 31.823 -0.288 0.000 0.985 171 V HN 0.894 nan 8.190 nan 0.000 0.436 172 G N 3.554 112.384 108.800 0.049 0.000 2.320 172 G HA2 0.543 4.503 3.960 0.000 0.000 0.300 172 G HA3 0.543 4.503 3.960 0.000 0.000 0.300 172 G C -0.678 174.282 174.900 0.102 0.000 1.126 172 G CA -0.296 44.849 45.100 0.074 0.000 0.896 172 G HN 0.550 nan 8.290 nan 0.000 0.436 173 V N 2.691 122.683 119.914 0.130 0.000 2.427 173 V HA 0.253 4.373 4.120 0.000 0.000 0.286 173 V C 0.636 176.781 176.094 0.086 0.000 1.034 173 V CA -0.937 61.430 62.300 0.113 0.000 0.893 173 V CB 1.554 33.450 31.823 0.122 0.000 0.982 173 V HN 0.909 nan 8.190 nan 0.000 0.452 174 E N 2.581 122.822 120.200 0.069 0.000 2.442 174 E HA -0.000 4.350 4.350 0.000 0.000 0.262 174 E C -0.164 176.464 176.600 0.048 0.000 1.004 174 E CA -0.223 56.211 56.400 0.058 0.000 0.928 174 E CB 0.566 30.292 29.700 0.042 0.000 0.937 174 E HN 0.747 nan 8.360 nan 0.000 0.446 175 T N 3.476 118.056 114.554 0.044 0.000 2.871 175 T HA 0.072 4.422 4.350 0.000 0.000 0.296 175 T C -0.222 174.486 174.700 0.012 0.000 0.998 175 T CA -0.397 61.720 62.100 0.028 0.000 1.162 175 T CB 0.483 69.362 68.868 0.019 0.000 0.947 175 T HN 0.234 nan 8.240 nan 0.000 0.536 176 V N 5.687 125.605 119.914 0.007 0.000 2.567 176 V HA 0.453 4.573 4.120 0.000 0.000 0.289 176 V C 0.536 176.616 176.094 -0.023 0.000 1.049 176 V CA -0.539 61.761 62.300 0.000 0.000 0.969 176 V CB 1.233 33.064 31.823 0.013 0.000 0.995 176 V HN 0.740 nan 8.190 nan 0.000 0.471 177 R N 2.351 122.837 120.500 -0.022 0.000 2.750 177 R HA 0.485 4.825 4.340 0.000 0.000 0.281 177 R C -0.432 175.849 176.300 -0.031 0.000 0.972 177 R CA -0.836 55.244 56.100 -0.034 0.000 0.912 177 R CB 2.308 32.595 30.300 -0.023 0.000 1.187 177 R HN 0.731 nan 8.270 nan 0.000 0.464 178 E N 0.966 121.141 120.200 -0.041 0.000 2.435 178 E HA -0.057 4.293 4.350 0.000 0.000 0.254 178 E C 0.053 176.643 176.600 -0.017 0.000 1.289 178 E CA -0.201 56.181 56.400 -0.030 0.000 0.983 178 E CB 0.516 30.194 29.700 -0.037 0.000 1.010 178 E HN 0.499 nan 8.360 nan 0.000 0.509 179 D N 0.785 121.178 120.400 -0.012 0.000 2.317 179 D HA -0.114 4.526 4.640 0.000 0.000 0.211 179 D C 0.914 177.212 176.300 -0.004 0.000 0.966 179 D CA 0.781 54.778 54.000 -0.006 0.000 0.876 179 D CB -0.077 40.721 40.800 -0.003 0.000 0.927 179 D HN 0.402 nan 8.370 nan 0.000 0.519 180 D N -0.819 119.578 120.400 -0.005 0.000 2.328 180 D HA 0.092 4.732 4.640 0.000 0.000 0.221 180 D C 1.507 177.807 176.300 0.000 0.000 1.072 180 D CA 0.567 54.567 54.000 -0.000 0.000 0.850 180 D CB 0.203 41.004 40.800 0.001 0.000 0.922 180 D HN 0.185 nan 8.370 nan 0.000 0.516 181 G N 0.120 108.916 108.800 -0.006 0.000 2.194 181 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 181 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 181 G C -0.085 174.807 174.900 -0.014 0.000 0.987 181 G CA 0.041 45.137 45.100 -0.007 0.000 0.635 181 G HN 0.432 nan 8.290 nan 0.000 0.520 182 L N 2.253 123.465 121.223 -0.018 0.000 2.410 182 L HA 0.707 5.048 4.340 0.000 0.000 0.273 182 L C 1.120 177.961 176.870 -0.048 0.000 1.152 182 L CA 0.317 55.141 54.840 -0.028 0.000 0.855 182 L CB 0.556 42.598 42.059 -0.027 0.000 1.129 182 L HN 0.910 nan 8.230 nan 0.000 0.463 183 A N 4.980 127.768 122.820 -0.053 0.000 2.548 183 A HA 0.099 4.419 4.320 0.000 0.000 0.247 183 A C 0.530 178.039 177.584 -0.126 0.000 1.067 183 A CA -0.266 51.728 52.037 -0.072 0.000 0.757 183 A CB -0.672 18.292 19.000 -0.060 0.000 0.996 183 A HN 0.881 nan 8.150 nan 0.000 0.504 184 C N 2.634 121.828 119.300 -0.176 0.000 2.596 184 C HA 0.448 4.908 4.460 0.000 0.000 0.414 184 C C 1.177 175.847 174.990 -0.532 0.000 1.396 184 C CA 0.735 59.534 59.018 -0.365 0.000 1.698 184 C CB -1.084 26.417 27.740 -0.398 0.000 2.572 184 C HN 0.985 nan 8.230 nan 0.000 0.604 185 S N 0.973 116.339 115.700 -0.558 0.000 2.542 185 S HA 0.341 4.811 4.470 0.000 0.000 0.276 185 S C 0.671 175.173 174.600 -0.164 0.000 1.148 185 S CA 0.041 58.044 58.200 -0.328 0.000 0.886 185 S CB 1.241 64.380 63.200 -0.102 0.000 1.109 185 S HN 0.982 nan 8.310 nan 0.000 0.458 186 S N 2.992 118.764 115.700 0.120 0.000 2.442 186 S HA -0.075 4.395 4.470 0.000 0.000 0.236 186 S C 2.061 176.596 174.600 -0.108 0.000 1.007 186 S CA 1.166 59.421 58.200 0.092 0.000 0.965 186 S CB -0.753 62.565 63.200 0.196 0.000 0.773 186 S HN 1.106 nan 8.310 nan 0.000 0.504 187 R N 1.807 122.286 120.500 -0.035 0.000 2.280 187 R HA 0.168 4.508 4.340 0.000 0.000 0.207 187 R C 1.803 178.056 176.300 -0.079 0.000 1.043 187 R CA 1.183 57.279 56.100 -0.007 0.000 1.006 187 R CB -1.570 28.833 30.300 0.171 0.000 0.885 187 R HN 0.588 nan 8.270 nan 0.000 0.467 188 N N 0.550 119.188 118.700 -0.104 0.000 2.289 188 N HA -0.121 4.619 4.740 0.000 0.000 0.184 188 N C 1.765 177.210 175.510 -0.108 0.000 1.016 188 N CA 1.404 54.407 53.050 -0.078 0.000 0.872 188 N CB -0.342 38.093 38.487 -0.086 0.000 0.973 188 N HN 0.273 nan 8.380 nan 0.000 0.433 189 V N 0.508 120.288 119.914 -0.223 0.000 2.469 189 V HA -0.259 3.861 4.120 0.000 0.000 0.251 189 V C 1.274 177.262 176.094 -0.178 0.000 1.064 189 V CA 1.600 63.758 62.300 -0.236 0.000 1.066 189 V CB -0.551 31.076 31.823 -0.327 0.000 0.667 189 V HN 0.215 nan 8.190 nan 0.000 0.461 190 Y N 0.227 120.529 120.300 0.003 0.000 2.509 190 Y HA 0.174 4.724 4.550 0.000 0.000 0.293 190 Y C 1.219 177.120 175.900 0.002 0.000 1.133 190 Y CA -0.119 57.982 58.100 0.001 0.000 1.283 190 Y CB -0.751 37.707 38.460 -0.003 0.000 1.001 190 Y HN 0.188 nan 8.280 nan 0.000 0.555 191 L N 1.484 122.778 121.223 0.118 0.000 2.455 191 L HA 0.082 4.422 4.340 0.000 0.000 0.272 191 L C 1.060 177.962 176.870 0.054 0.000 1.174 191 L CA -0.337 54.549 54.840 0.076 0.000 0.869 191 L CB 0.223 42.308 42.059 0.044 0.000 1.130 191 L HN 0.158 nan 8.230 nan 0.000 0.474 192 T N 0.358 114.940 114.554 0.048 0.000 2.802 192 T HA 0.105 4.455 4.350 0.000 0.000 0.305 192 T C -1.724 172.989 174.700 0.022 0.000 1.053 192 T CA -1.361 60.759 62.100 0.033 0.000 1.058 192 T CB 0.684 69.569 68.868 0.028 0.000 0.988 192 T HN 0.369 nan 8.240 nan 0.000 0.539 193 P HA -0.111 nan 4.420 nan 0.000 0.216 193 P C 1.496 178.802 177.300 0.010 0.000 1.153 193 P CA 1.244 64.350 63.100 0.011 0.000 0.858 193 P CB 0.068 31.773 31.700 0.009 0.000 0.789 194 E N -0.445 119.761 120.200 0.010 0.000 2.072 194 E HA -0.220 4.130 4.350 0.000 0.000 0.191 194 E C 2.014 178.620 176.600 0.009 0.000 0.985 194 E CA 0.994 57.398 56.400 0.007 0.000 0.801 194 E CB -0.212 29.492 29.700 0.007 0.000 0.750 194 E HN 0.268 nan 8.360 nan 0.000 0.452 195 Q N -0.106 119.702 119.800 0.014 0.000 2.119 195 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 195 Q C 2.226 178.235 176.000 0.016 0.000 0.972 195 Q CA 1.332 57.145 55.803 0.017 0.000 0.847 195 Q CB -0.110 28.644 28.738 0.027 0.000 0.903 195 Q HN 0.007 nan 8.270 nan 0.000 0.433 196 R N 1.605 122.113 120.500 0.014 0.000 2.096 196 R HA -0.151 4.189 4.340 0.000 0.000 0.235 196 R C 2.076 178.379 176.300 0.006 0.000 1.127 196 R CA 1.849 57.954 56.100 0.009 0.000 0.968 196 R CB -0.177 30.127 30.300 0.005 0.000 0.861 196 R HN 0.306 nan 8.270 nan 0.000 0.440 197 R N -0.704 119.799 120.500 0.005 0.000 2.119 197 R HA 0.158 4.499 4.340 0.000 0.000 0.222 197 R C 2.026 178.328 176.300 0.002 0.000 1.088 197 R CA 1.108 57.209 56.100 0.003 0.000 0.984 197 R CB -0.581 29.720 30.300 0.001 0.000 0.884 197 R HN 0.168 nan 8.270 nan 0.000 0.447 198 A N 1.882 124.703 122.820 0.002 0.000 1.972 198 A HA 0.014 4.334 4.320 0.000 0.000 0.219 198 A C 2.471 180.060 177.584 0.008 0.000 1.169 198 A CA 1.447 53.484 52.037 0.000 0.000 0.635 198 A CB -0.586 18.415 19.000 0.001 0.000 0.810 198 A HN 0.521 nan 8.150 nan 0.000 0.446 199 A N -0.303 122.524 122.820 0.012 0.000 2.070 199 A HA -0.072 4.249 4.320 0.000 0.000 0.220 199 A C 1.987 179.584 177.584 0.020 0.000 1.159 199 A CA 1.234 53.281 52.037 0.017 0.000 0.656 199 A CB -0.622 18.386 19.000 0.013 0.000 0.800 199 A HN 0.588 nan 8.150 nan 0.000 0.453 200 I N -0.824 119.757 120.570 0.019 0.000 2.657 200 I HA -0.233 3.937 4.170 0.000 0.000 0.261 200 I C 1.986 178.136 176.117 0.055 0.000 1.212 200 I CA 0.896 62.213 61.300 0.028 0.000 1.453 200 I CB -0.039 37.974 38.000 0.022 0.000 1.092 200 I HN 0.360 nan 8.210 nan 0.000 0.452 201 I N -0.241 120.361 120.570 0.055 0.000 2.454 201 I HA -0.222 3.948 4.170 0.000 0.000 0.254 201 I C 2.103 178.305 176.117 0.142 0.000 1.156 201 I CA 1.370 62.730 61.300 0.100 0.000 1.433 201 I CB -0.166 37.859 38.000 0.043 0.000 1.082 201 I HN 0.013 nan 8.210 nan 0.000 0.432 202 V N 2.774 122.736 119.914 0.080 0.000 2.244 202 V HA -0.125 3.995 4.120 0.000 0.000 0.244 202 V C -0.234 175.886 176.094 0.043 0.000 1.042 202 V CA 2.273 64.609 62.300 0.059 0.000 1.006 202 V CB -2.306 29.532 31.823 0.024 0.000 0.641 202 V HN 0.341 nan 8.190 nan 0.000 0.446 203 P HA -0.185 nan 4.420 nan 0.000 0.218 203 P C 1.528 178.841 177.300 0.022 0.000 1.149 203 P CA 1.399 64.505 63.100 0.011 0.000 0.817 203 P CB -0.027 31.677 31.700 0.007 0.000 0.785 204 Q N -0.257 119.594 119.800 0.084 0.000 2.167 204 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 204 Q C 2.369 178.369 176.000 0.000 0.000 0.970 204 Q CA 1.506 57.384 55.803 0.126 0.000 0.855 204 Q CB -0.565 28.357 28.738 0.307 0.000 0.911 204 Q HN 0.217 nan 8.270 nan 0.000 0.438 205 A N 0.664 123.516 122.820 0.054 0.000 1.930 205 A HA -0.124 4.196 4.320 0.000 0.000 0.217 205 A C 2.003 179.462 177.584 -0.210 0.000 1.175 205 A CA 0.900 52.846 52.037 -0.151 0.000 0.627 205 A CB -0.501 18.560 19.000 0.102 0.000 0.815 205 A HN 0.279 nan 8.150 nan 0.000 0.443 206 L N -0.439 120.718 121.223 -0.109 0.000 2.046 206 L HA -0.182 4.158 4.340 0.000 0.000 0.208 206 L C 2.000 178.794 176.870 -0.126 0.000 1.077 206 L CA 1.347 56.123 54.840 -0.108 0.000 0.747 206 L CB -0.637 41.376 42.059 -0.076 0.000 0.896 206 L HN 0.291 nan 8.230 nan 0.000 0.432 207 D N -0.263 120.064 120.400 -0.122 0.000 2.144 207 D HA -0.211 4.429 4.640 0.000 0.000 0.199 207 D C 2.048 178.249 176.300 -0.164 0.000 0.984 207 D CA 1.100 55.034 54.000 -0.109 0.000 0.834 207 D CB -0.001 40.757 40.800 -0.069 0.000 0.955 207 D HN 0.250 nan 8.370 nan 0.000 0.465 208 E N 1.080 121.092 120.200 -0.315 0.000 2.051 208 E HA -0.099 4.251 4.350 0.000 0.000 0.192 208 E C 1.924 178.381 176.600 -0.239 0.000 0.991 208 E CA 1.455 57.611 56.400 -0.405 0.000 0.799 208 E CB -0.366 28.748 29.700 -0.977 0.000 0.748 208 E HN 0.138 nan 8.360 nan 0.000 0.449 209 A N 0.926 123.622 122.820 -0.208 0.000 1.908 209 A HA -0.258 4.063 4.320 0.000 0.000 0.218 209 A C 2.205 179.764 177.584 -0.042 0.000 1.181 209 A CA 1.994 53.970 52.037 -0.102 0.000 0.627 209 A CB -0.920 18.025 19.000 -0.091 0.000 0.818 209 A HN 0.414 nan 8.150 nan 0.000 0.445 210 D N -0.814 119.546 120.400 -0.067 0.000 2.097 210 D HA -0.180 4.460 4.640 0.000 0.000 0.195 210 D C 2.180 178.493 176.300 0.021 0.000 0.989 210 D CA 1.292 55.273 54.000 -0.033 0.000 0.827 210 D CB -0.204 40.562 40.800 -0.056 0.000 0.966 210 D HN 0.472 nan 8.370 nan 0.000 0.456 211 R N 0.174 120.664 120.500 -0.017 0.000 2.096 211 R HA -0.154 4.186 4.340 0.000 0.000 0.240 211 R C 2.718 179.027 176.300 0.016 0.000 1.139 211 R CA 1.093 57.190 56.100 -0.004 0.000 0.952 211 R CB -0.318 29.961 30.300 -0.034 0.000 0.854 211 R HN 0.202 nan 8.270 nan 0.000 0.436 212 L N -0.844 120.382 121.223 0.005 0.000 2.017 212 L HA -0.206 4.134 4.340 0.000 0.000 0.208 212 L C 2.408 179.305 176.870 0.044 0.000 1.073 212 L CA 1.512 56.358 54.840 0.011 0.000 0.745 212 L CB -0.667 41.388 42.059 -0.006 0.000 0.894 212 L HN 0.264 nan 8.230 nan 0.000 0.432 213 Y N 0.905 121.177 120.300 -0.047 0.000 2.128 213 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 213 Y C 2.798 178.678 175.900 -0.033 0.000 1.154 213 Y CA 1.580 59.656 58.100 -0.040 0.000 1.149 213 Y CB -0.048 38.386 38.460 -0.043 0.000 0.976 213 Y HN -0.022 nan 8.280 nan 0.000 0.505 214 R N -0.274 120.364 120.500 0.231 0.000 2.159 214 R HA -0.146 4.194 4.340 0.000 0.000 0.237 214 R C 2.316 178.629 176.300 0.022 0.000 1.131 214 R CA 1.429 57.608 56.100 0.132 0.000 0.982 214 R CB -0.506 29.855 30.300 0.101 0.000 0.868 214 R HN 0.451 nan 8.270 nan 0.000 0.453 215 S N -1.079 114.620 115.700 -0.002 0.000 2.607 215 S HA 0.099 4.569 4.470 0.000 0.000 0.224 215 S C 1.342 175.903 174.600 -0.064 0.000 0.969 215 S CA 0.490 58.675 58.200 -0.025 0.000 0.927 215 S CB 0.674 63.865 63.200 -0.015 0.000 0.772 215 S HN 0.514 nan 8.310 nan 0.000 0.533 216 G N 0.757 109.482 108.800 -0.125 0.000 2.184 216 G HA2 -0.259 3.701 3.960 0.000 0.000 0.206 216 G HA3 -0.259 3.701 3.960 0.000 0.000 0.206 216 G C -0.005 174.782 174.900 -0.190 0.000 0.995 216 G CA -0.064 44.932 45.100 -0.174 0.000 0.651 216 G HN 0.583 nan 8.290 nan 0.000 0.511 217 M N 1.155 120.659 119.600 -0.160 0.000 2.255 217 M HA 0.315 4.795 4.480 0.000 0.000 0.356 217 M C 0.993 177.191 176.300 -0.169 0.000 1.338 217 M CA 1.616 56.843 55.300 -0.123 0.000 0.962 217 M CB 0.468 33.027 32.600 -0.069 0.000 1.877 217 M HN 0.177 nan 8.290 nan 0.000 0.463 218 D N 1.692 122.024 120.400 -0.114 0.000 2.498 218 D HA 0.085 4.725 4.640 0.000 0.000 0.223 218 D C -0.826 175.440 176.300 -0.056 0.000 1.125 218 D CA 0.073 54.009 54.000 -0.107 0.000 0.835 218 D CB 0.509 41.251 40.800 -0.096 0.000 1.086 218 D HN 0.662 nan 8.370 nan 0.000 0.510 219 D N -0.051 120.326 120.400 -0.038 0.000 2.280 219 D HA 0.201 4.841 4.640 0.000 0.000 0.236 219 D C -1.801 174.495 176.300 -0.007 0.000 1.082 219 D CA -2.215 51.774 54.000 -0.019 0.000 0.834 219 D CB 2.090 42.880 40.800 -0.016 0.000 1.100 219 D HN -0.111 nan 8.370 nan 0.000 0.486 220 P HA -0.073 nan 4.420 nan 0.000 0.217 220 P C 0.565 177.872 177.300 0.011 0.000 1.150 220 P CA 0.772 63.879 63.100 0.012 0.000 0.832 220 P CB 0.378 32.086 31.700 0.013 0.000 0.787 221 D N -0.334 120.070 120.400 0.007 0.000 2.144 221 D HA -0.110 4.530 4.640 0.000 0.000 0.199 221 D C 2.038 178.344 176.300 0.010 0.000 0.984 221 D CA 1.565 55.570 54.000 0.008 0.000 0.834 221 D CB -0.839 39.964 40.800 0.005 0.000 0.955 221 D HN 0.084 nan 8.370 nan 0.000 0.465 222 A N 0.504 123.327 122.820 0.006 0.000 1.930 222 A HA -0.110 4.210 4.320 0.000 0.000 0.217 222 A C 2.102 179.692 177.584 0.010 0.000 1.175 222 A CA 0.836 52.877 52.037 0.006 0.000 0.627 222 A CB -0.575 18.423 19.000 -0.002 0.000 0.815 222 A HN 0.228 nan 8.150 nan 0.000 0.443 223 L N 0.126 121.355 121.223 0.010 0.000 2.027 223 L HA -0.106 4.234 4.340 0.000 0.000 0.206 223 L C 2.257 179.138 176.870 0.018 0.000 1.074 223 L CA 2.585 57.433 54.840 0.014 0.000 0.745 223 L CB -0.701 41.372 42.059 0.024 0.000 0.898 223 L HN 0.601 nan 8.230 nan 0.000 0.433 224 E N -0.577 119.636 120.200 0.021 0.000 2.058 224 E HA -0.269 4.081 4.350 0.000 0.000 0.194 224 E C 2.050 178.671 176.600 0.034 0.000 0.997 224 E CA 1.329 57.745 56.400 0.028 0.000 0.801 224 E CB -0.158 29.558 29.700 0.025 0.000 0.746 224 E HN 0.605 nan 8.360 nan 0.000 0.450 225 A N 1.201 124.039 122.820 0.029 0.000 1.902 225 A HA -0.096 4.224 4.320 0.000 0.000 0.217 225 A C 2.417 180.030 177.584 0.048 0.000 1.181 225 A CA 1.854 53.912 52.037 0.035 0.000 0.623 225 A CB -0.833 18.183 19.000 0.026 0.000 0.818 225 A HN 0.427 nan 8.150 nan 0.000 0.443 226 A N 0.043 122.889 122.820 0.043 0.000 1.883 226 A HA -0.149 4.171 4.320 0.000 0.000 0.217 226 A C 2.135 179.774 177.584 0.092 0.000 1.186 226 A CA 1.718 53.790 52.037 0.058 0.000 0.624 226 A CB -0.672 18.345 19.000 0.028 0.000 0.822 226 A HN 0.509 nan 8.150 nan 0.000 0.444 227 I N -1.264 119.342 120.570 0.060 0.000 2.252 227 I HA -0.234 3.936 4.170 0.000 0.000 0.245 227 I C 2.706 178.909 176.117 0.142 0.000 1.102 227 I CA 1.596 62.944 61.300 0.079 0.000 1.385 227 I CB -0.318 37.703 38.000 0.034 0.000 1.064 227 I HN 0.370 nan 8.210 nan 0.000 0.414 228 R N 0.539 121.098 120.500 0.099 0.000 2.083 228 R HA -0.175 4.165 4.340 0.000 0.000 0.237 228 R C 2.261 178.618 176.300 0.096 0.000 1.137 228 R CA 2.234 58.387 56.100 0.089 0.000 0.951 228 R CB -0.302 30.035 30.300 0.061 0.000 0.851 228 R HN 0.246 nan 8.270 nan 0.000 0.434 229 T N 0.525 115.139 114.554 0.099 0.000 2.821 229 T HA -0.124 4.226 4.350 0.000 0.000 0.267 229 T C 1.304 176.064 174.700 0.100 0.000 1.046 229 T CA 1.260 63.409 62.100 0.082 0.000 1.139 229 T CB -0.337 68.573 68.868 0.070 0.000 0.871 229 T HN 0.232 nan 8.240 nan 0.000 0.454 230 F N 1.718 121.674 119.950 0.011 0.000 2.065 230 F HA -0.109 4.418 4.527 0.000 0.000 0.298 230 F C 1.979 177.785 175.800 0.010 0.000 1.112 230 F CA 1.272 59.278 58.000 0.010 0.000 1.212 230 F CB -0.366 38.640 39.000 0.010 0.000 0.975 230 F HN 0.085 nan 8.300 nan 0.000 0.476 231 I N -0.222 120.473 120.570 0.208 0.000 2.315 231 I HA -0.215 3.955 4.170 0.000 0.000 0.248 231 I C 2.690 178.803 176.117 -0.006 0.000 1.117 231 I CA 1.262 62.622 61.300 0.100 0.000 1.404 231 I CB -1.304 36.776 38.000 0.134 0.000 1.071 231 I HN 0.291 nan 8.210 nan 0.000 0.419 232 G N 0.807 109.611 108.800 0.008 0.000 2.479 232 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 232 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 232 G C 1.711 176.581 174.900 -0.049 0.000 1.115 232 G CA 0.330 45.423 45.100 -0.011 0.000 0.757 232 G HN 0.339 nan 8.290 nan 0.000 0.560 233 R N -0.673 119.764 120.500 -0.105 0.000 2.211 233 R HA -0.084 4.256 4.340 0.000 0.000 0.240 233 R C 1.032 177.266 176.300 -0.110 0.000 1.144 233 R CA 1.015 57.033 56.100 -0.136 0.000 0.992 233 R CB -0.007 30.140 30.300 -0.256 0.000 0.869 233 R HN 0.354 nan 8.270 nan 0.000 0.462 234 Q N 0.485 120.229 119.800 -0.094 0.000 2.425 234 Q HA 0.164 4.504 4.340 0.000 0.000 0.254 234 Q C -2.082 173.899 176.000 -0.032 0.000 1.032 234 Q CA -2.555 53.211 55.803 -0.063 0.000 0.798 234 Q CB 1.533 30.234 28.738 -0.061 0.000 1.210 234 Q HN -0.135 nan 8.270 nan 0.000 0.491 235 P HA -0.088 nan 4.420 nan 0.000 0.223 235 P C 0.589 177.887 177.300 -0.005 0.000 1.151 235 P CA 0.780 63.872 63.100 -0.013 0.000 0.787 235 P CB 0.368 32.060 31.700 -0.014 0.000 0.788 236 L N -1.079 120.142 121.223 -0.004 0.000 2.465 236 L HA 0.070 4.410 4.340 0.000 0.000 0.224 236 L C 1.287 178.163 176.870 0.011 0.000 1.145 236 L CA 0.068 54.910 54.840 0.004 0.000 0.834 236 L CB -0.509 41.553 42.059 0.003 0.000 0.944 236 L HN -0.103 nan 8.230 nan 0.000 0.451 237 A N 0.334 123.160 122.820 0.010 0.000 2.258 237 A HA 0.587 4.907 4.320 0.000 0.000 0.316 237 A C -0.566 177.034 177.584 0.027 0.000 1.279 237 A CA -0.285 51.765 52.037 0.022 0.000 0.876 237 A CB 0.800 19.814 19.000 0.024 0.000 1.170 237 A HN -0.069 nan 8.150 nan 0.000 0.520 238 V N 5.841 125.777 119.914 0.035 0.000 2.357 238 V HA 0.385 4.505 4.120 0.000 0.000 0.284 238 V C -2.316 173.811 176.094 0.055 0.000 1.018 238 V CA -1.613 60.709 62.300 0.038 0.000 0.841 238 V CB 1.693 33.535 31.823 0.031 0.000 0.991 238 V HN 0.812 nan 8.190 nan 0.000 0.437 239 P HA 0.320 nan 4.420 nan 0.000 0.281 239 P C 0.245 177.591 177.300 0.076 0.000 1.286 239 P CA -0.093 63.056 63.100 0.081 0.000 0.772 239 P CB 1.263 33.012 31.700 0.082 0.000 0.862 240 E N 1.421 121.678 120.200 0.095 0.000 2.086 240 E HA 0.055 4.405 4.350 0.000 0.000 0.190 240 E C 0.082 176.711 176.600 0.047 0.000 0.975 240 E CA 0.854 57.293 56.400 0.065 0.000 0.813 240 E CB 0.274 30.016 29.700 0.070 0.000 0.768 240 E HN 0.237 nan 8.360 nan 0.000 0.457 241 V N 1.666 121.646 119.914 0.110 0.000 2.686 241 V HA 0.328 4.448 4.120 0.000 0.000 0.306 241 V C -0.752 175.469 176.094 0.213 0.000 1.065 241 V CA -0.541 61.804 62.300 0.075 0.000 0.894 241 V CB 2.072 33.781 31.823 -0.190 0.000 1.004 241 V HN 0.090 nan 8.190 nan 0.000 0.424 242 I N 4.172 124.820 120.570 0.130 0.000 2.464 242 I HA 0.634 4.804 4.170 0.000 0.000 0.277 242 I C 0.269 176.445 176.117 0.098 0.000 1.040 242 I CA -0.396 60.980 61.300 0.127 0.000 1.153 242 I CB 1.522 39.571 38.000 0.082 0.000 1.274 242 I HN 0.694 nan 8.210 nan 0.000 0.469 243 A N 8.074 130.976 122.820 0.137 0.000 2.260 243 A HA 0.756 5.076 4.320 0.000 0.000 0.314 243 A C -0.463 177.153 177.584 0.053 0.000 1.257 243 A CA -0.402 51.693 52.037 0.096 0.000 0.871 243 A CB 0.518 19.609 19.000 0.152 0.000 1.166 243 A HN 0.524 nan 8.150 nan 0.000 0.522 244 I N 3.816 124.403 120.570 0.028 0.000 2.382 244 I HA 0.519 4.689 4.170 0.000 0.000 0.285 244 I C -0.149 175.972 176.117 0.007 0.000 1.007 244 I CA -0.317 60.988 61.300 0.009 0.000 1.142 244 I CB 0.665 38.674 38.000 0.015 0.000 1.289 244 I HN 0.646 nan 8.210 nan 0.000 0.453 245 R N 2.619 123.113 120.500 -0.009 0.000 2.799 245 R HA 0.330 4.670 4.340 0.000 0.000 0.270 245 R C -0.821 175.475 176.300 -0.007 0.000 1.010 245 R CA -0.899 55.202 56.100 0.000 0.000 0.916 245 R CB 1.676 31.983 30.300 0.012 0.000 1.228 245 R HN 0.537 nan 8.270 nan 0.000 0.469 246 D N 2.362 122.770 120.400 0.013 0.000 2.383 246 D HA 0.083 4.723 4.640 0.000 0.000 0.252 246 D C -1.527 174.797 176.300 0.040 0.000 1.166 246 D CA -1.409 52.604 54.000 0.022 0.000 0.879 246 D CB 1.427 42.244 40.800 0.029 0.000 1.164 246 D HN 0.037 nan 8.370 nan 0.000 0.462 247 P HA -0.070 nan 4.420 nan 0.000 0.226 247 P C 0.768 178.204 177.300 0.226 0.000 1.153 247 P CA 0.811 64.002 63.100 0.151 0.000 0.777 247 P CB 0.456 32.240 31.700 0.141 0.000 0.794 248 E N -0.236 120.034 120.200 0.116 0.000 2.099 248 E HA -0.073 4.277 4.350 0.000 0.000 0.191 248 E C 1.829 178.459 176.600 0.050 0.000 0.962 248 E CA 1.544 57.988 56.400 0.074 0.000 0.826 248 E CB -0.793 28.935 29.700 0.047 0.000 0.788 248 E HN 0.150 nan 8.360 nan 0.000 0.461 249 T N -1.773 112.808 114.554 0.045 0.000 3.057 249 T HA 0.129 4.479 4.350 0.000 0.000 0.254 249 T C 1.145 175.867 174.700 0.036 0.000 1.094 249 T CA 0.474 62.592 62.100 0.030 0.000 1.088 249 T CB -0.232 68.649 68.868 0.023 0.000 0.934 249 T HN 0.277 nan 8.240 nan 0.000 0.497 250 L N -0.073 121.183 121.223 0.055 0.000 4.429 250 L HA -0.191 4.149 4.340 0.000 0.000 0.422 250 L C 0.105 176.997 176.870 0.036 0.000 1.149 250 L CA 0.580 55.454 54.840 0.056 0.000 0.972 250 L CB -2.212 39.885 42.059 0.063 0.000 2.059 250 L HN 0.497 nan 8.230 nan 0.000 0.870 251 E N 0.019 120.235 120.200 0.028 0.000 2.280 251 E HA 0.493 4.843 4.350 0.000 0.000 0.261 251 E C 0.412 177.023 176.600 0.017 0.000 1.088 251 E CA -0.980 55.432 56.400 0.020 0.000 0.915 251 E CB 0.832 30.542 29.700 0.016 0.000 1.141 251 E HN 0.147 nan 8.360 nan 0.000 0.433 252 R N 0.562 121.070 120.500 0.013 0.000 2.738 252 R HA 0.253 4.593 4.340 0.000 0.000 0.268 252 R C -0.356 175.951 176.300 0.012 0.000 1.062 252 R CA -0.029 56.078 56.100 0.011 0.000 1.158 252 R CB 0.321 30.625 30.300 0.008 0.000 1.046 252 R HN 0.301 nan 8.270 nan 0.000 0.493 253 L N 2.846 124.076 121.223 0.012 0.000 2.334 253 L HA 0.369 4.709 4.340 0.000 0.000 0.273 253 L C -1.306 175.569 176.870 0.009 0.000 1.013 253 L CA -1.722 53.126 54.840 0.013 0.000 0.816 253 L CB 2.010 44.081 42.059 0.019 0.000 1.278 253 L HN 0.568 nan 8.230 nan 0.000 0.431 254 P HA 0.187 nan 4.420 nan 0.000 0.240 254 P C -0.229 177.070 177.300 -0.002 0.000 1.190 254 P CA 0.396 63.497 63.100 0.001 0.000 0.781 254 P CB 0.900 32.600 31.700 0.000 0.000 0.931 255 A N -1.115 121.705 122.820 0.000 0.000 2.544 255 A HA 0.512 4.832 4.320 0.000 0.000 0.291 255 A C -0.139 177.447 177.584 0.004 0.000 1.055 255 A CA -0.516 51.516 52.037 -0.008 0.000 0.651 255 A CB -0.076 18.912 19.000 -0.020 0.000 1.296 255 A HN -0.065 nan 8.150 nan 0.000 0.431 256 L N -0.497 120.718 121.223 -0.013 0.000 2.467 256 L HA 0.188 4.528 4.340 0.000 0.000 0.213 256 L C 0.699 177.569 176.870 -0.000 0.000 1.053 256 L CA 0.091 54.950 54.840 0.031 0.000 0.847 256 L CB -0.228 41.845 42.059 0.023 0.000 1.075 256 L HN 0.602 nan 8.230 nan 0.000 0.479 257 Q N 0.849 120.557 119.800 -0.154 0.000 2.340 257 Q HA 0.257 4.597 4.340 0.000 0.000 0.249 257 Q C 1.026 176.987 176.000 -0.064 0.000 0.957 257 Q CA 0.896 56.561 55.803 -0.230 0.000 0.882 257 Q CB 0.973 29.555 28.738 -0.260 0.000 1.235 257 Q HN 0.401 nan 8.270 nan 0.000 0.439 258 G N 1.758 110.541 108.800 -0.028 0.000 2.179 258 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 258 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 258 G C 0.020 174.927 174.900 0.011 0.000 0.977 258 G CA 0.668 45.758 45.100 -0.017 0.000 0.641 258 G HN 0.642 nan 8.290 nan 0.000 0.533 259 R N -0.738 119.804 120.500 0.069 0.000 2.740 259 R HA 0.739 5.079 4.340 0.000 0.000 0.273 259 R C -3.263 173.083 176.300 0.076 0.000 0.998 259 R CA -2.070 54.063 56.100 0.056 0.000 0.900 259 R CB 1.675 32.003 30.300 0.045 0.000 1.223 259 R HN 0.089 nan 8.270 nan 0.000 0.466 260 P HA 0.248 nan 4.420 nan 0.000 0.278 260 P C -0.590 176.692 177.300 -0.030 0.000 1.238 260 P CA -0.413 62.669 63.100 -0.030 0.000 0.794 260 P CB 0.853 32.552 31.700 -0.002 0.000 0.955 261 I N -0.396 120.113 120.570 -0.101 0.000 2.730 261 I HA 0.591 4.762 4.170 0.000 0.000 0.298 261 I C -1.163 174.860 176.117 -0.156 0.000 1.089 261 I CA -1.655 59.598 61.300 -0.078 0.000 1.041 261 I CB 2.175 40.173 38.000 -0.005 0.000 1.235 261 I HN 0.060 nan 8.210 nan 0.000 0.423 262 L N 6.214 127.336 121.223 -0.168 0.000 2.289 262 L HA 0.619 4.959 4.340 0.000 0.000 0.285 262 L C -0.929 175.834 176.870 -0.178 0.000 1.049 262 L CA -0.222 54.449 54.840 -0.283 0.000 0.804 262 L CB 1.589 43.396 42.059 -0.420 0.000 1.195 262 L HN 0.543 nan 8.230 nan 0.000 0.428 263 V N 5.753 125.558 119.914 -0.182 0.000 2.326 263 V HA 0.725 4.845 4.120 0.000 0.000 0.281 263 V C 0.184 176.210 176.094 -0.113 0.000 1.015 263 V CA -0.362 61.874 62.300 -0.106 0.000 0.823 263 V CB 0.901 32.669 31.823 -0.091 0.000 1.009 263 V HN 0.945 nan 8.190 nan 0.000 0.436 264 A N 6.745 129.536 122.820 -0.047 0.000 2.288 264 A HA 0.873 5.193 4.320 0.000 0.000 0.320 264 A C -0.710 176.891 177.584 0.028 0.000 1.217 264 A CA -0.469 51.542 52.037 -0.043 0.000 0.840 264 A CB 0.672 19.717 19.000 0.075 0.000 1.179 264 A HN 0.786 nan 8.150 nan 0.000 0.504 265 L N 2.107 123.257 121.223 -0.121 0.000 2.317 265 L HA 0.576 4.916 4.340 0.000 0.000 0.281 265 L C -1.301 175.457 176.870 -0.187 0.000 1.024 265 L CA -0.250 54.576 54.840 -0.024 0.000 0.810 265 L CB 1.471 43.515 42.059 -0.025 0.000 1.240 265 L HN 0.704 nan 8.230 nan 0.000 0.427 266 F N 2.762 122.733 119.950 0.035 0.000 2.500 266 F HA 0.520 5.047 4.527 0.000 0.000 0.349 266 F C -0.331 175.491 175.800 0.038 0.000 1.127 266 F CA -0.843 57.182 58.000 0.042 0.000 0.998 266 F CB 1.863 40.890 39.000 0.046 0.000 1.237 266 F HN 0.013 nan 8.300 nan 0.000 0.439 267 V N 2.960 122.966 119.914 0.152 0.000 2.588 267 V HA 0.554 4.674 4.120 0.000 0.000 0.304 267 V C -0.590 175.557 176.094 0.088 0.000 1.042 267 V CA -0.963 61.401 62.300 0.107 0.000 0.877 267 V CB 2.139 34.006 31.823 0.073 0.000 0.996 267 V HN 0.541 nan 8.190 nan 0.000 0.425 268 R N 3.211 123.757 120.500 0.077 0.000 2.255 268 R HA 0.704 5.044 4.340 0.000 0.000 0.326 268 R C -1.411 174.917 176.300 0.047 0.000 0.986 268 R CA -0.203 55.934 56.100 0.062 0.000 0.847 268 R CB 1.420 31.753 30.300 0.055 0.000 1.111 268 R HN 0.529 nan 8.270 nan 0.000 0.452 269 V N 5.922 125.863 119.914 0.044 0.000 2.407 269 V HA 0.580 4.700 4.120 0.000 0.000 0.291 269 V C 1.057 177.171 176.094 0.034 0.000 1.018 269 V CA 0.160 62.481 62.300 0.036 0.000 0.842 269 V CB 0.797 32.641 31.823 0.035 0.000 0.996 269 V HN 1.052 nan 8.190 nan 0.000 0.426 270 G N 5.149 113.964 108.800 0.025 0.000 2.629 270 G HA2 -0.207 3.753 3.960 0.000 0.000 0.313 270 G HA3 -0.207 3.753 3.960 0.000 0.000 0.313 270 G C 0.974 175.885 174.900 0.018 0.000 1.217 270 G CA 0.714 45.826 45.100 0.020 0.000 0.994 270 G HN 1.602 nan 8.290 nan 0.000 0.549 271 A N -0.736 122.092 122.820 0.013 0.000 2.308 271 A HA 0.578 4.899 4.320 0.000 0.000 0.217 271 A C 1.150 178.738 177.584 0.007 0.000 1.216 271 A CA 1.739 53.775 52.037 -0.001 0.000 0.864 271 A CB 0.076 19.060 19.000 -0.028 0.000 0.902 271 A HN 1.081 nan 8.150 nan 0.000 0.499 272 T N 0.692 115.267 114.554 0.035 0.000 2.767 272 T HA 0.401 4.751 4.350 0.000 0.000 0.288 272 T C -0.018 174.724 174.700 0.072 0.000 0.963 272 T CA -0.374 61.765 62.100 0.065 0.000 1.019 272 T CB 1.202 70.138 68.868 0.113 0.000 0.923 272 T HN 0.411 nan 8.240 nan 0.000 0.468 273 R N 3.550 124.099 120.500 0.082 0.000 2.234 273 R HA 0.436 4.777 4.340 0.000 0.000 0.324 273 R C -0.882 175.471 176.300 0.088 0.000 1.054 273 R CA -0.316 55.841 56.100 0.095 0.000 0.912 273 R CB 0.111 30.482 30.300 0.117 0.000 1.030 273 R HN 0.575 nan 8.270 nan 0.000 0.455 274 L N 6.159 127.423 121.223 0.068 0.000 2.322 274 L HA 0.483 4.824 4.340 0.000 0.000 0.281 274 L C -0.592 176.270 176.870 -0.015 0.000 1.014 274 L CA -0.874 53.984 54.840 0.030 0.000 0.815 274 L CB 1.546 43.619 42.059 0.023 0.000 1.247 274 L HN 0.497 nan 8.230 nan 0.000 0.421 275 L N 2.605 123.788 121.223 -0.067 0.000 2.346 275 L HA 0.679 5.019 4.340 0.000 0.000 0.274 275 L C -1.104 175.670 176.870 -0.160 0.000 1.007 275 L CA -0.467 54.254 54.840 -0.198 0.000 0.818 275 L CB 2.177 44.107 42.059 -0.215 0.000 1.284 275 L HN 0.559 nan 8.230 nan 0.000 0.424 276 D N 1.121 121.394 120.400 -0.211 0.000 2.648 276 D HA 0.416 5.057 4.640 0.000 0.000 0.244 276 D C -1.752 174.452 176.300 -0.161 0.000 1.244 276 D CA -0.335 53.584 54.000 -0.136 0.000 0.772 276 D CB 2.669 43.419 40.800 -0.084 0.000 1.379 276 D HN 0.701 nan 8.370 nan 0.000 0.428 277 N N -0.045 118.585 118.700 -0.117 0.000 2.710 277 N HA 0.627 5.367 4.740 0.000 0.000 0.257 277 N C -1.656 173.778 175.510 -0.126 0.000 1.327 277 N CA -0.846 52.119 53.050 -0.142 0.000 0.861 277 N CB 2.107 40.495 38.487 -0.165 0.000 1.532 277 N HN 0.369 nan 8.380 nan 0.000 0.499 278 R N 0.896 121.294 120.500 -0.169 0.000 2.626 278 R HA 0.584 4.924 4.340 0.000 0.000 0.274 278 R C -1.870 174.297 176.300 -0.222 0.000 1.031 278 R CA -0.833 55.175 56.100 -0.153 0.000 0.898 278 R CB 1.882 32.112 30.300 -0.116 0.000 1.222 278 R HN 0.439 nan 8.270 nan 0.000 0.455 279 V N 5.720 125.514 119.914 -0.200 0.000 2.461 279 V HA 0.394 4.514 4.120 0.000 0.000 0.275 279 V C 0.203 176.186 176.094 -0.185 0.000 1.047 279 V CA -0.208 61.969 62.300 -0.204 0.000 0.955 279 V CB 1.100 32.852 31.823 -0.118 0.000 0.988 279 V HN 0.574 nan 8.190 nan 0.000 0.471 280 I N 3.964 124.374 120.570 -0.266 0.000 2.509 280 I HA 0.785 4.955 4.170 0.000 0.000 0.293 280 I C 0.702 176.452 176.117 -0.611 0.000 1.020 280 I CA -0.187 60.866 61.300 -0.411 0.000 1.088 280 I CB 1.783 39.489 38.000 -0.490 0.000 1.267 280 I HN 0.880 nan 8.210 nan 0.000 0.430 281 G N 4.482 112.958 108.800 -0.540 0.000 2.782 281 G HA2 -0.109 3.851 3.960 0.000 0.000 0.228 281 G HA3 -0.109 3.851 3.960 0.000 0.000 0.228 281 G C -0.945 173.927 174.900 -0.047 0.000 1.372 281 G CA -0.178 44.717 45.100 -0.341 0.000 0.862 281 G HN 1.172 nan 8.290 nan 0.000 0.547 282 H N -1.856 117.201 119.070 -0.023 0.000 2.981 282 H HA 0.765 5.321 4.556 0.000 0.000 0.327 282 H C -0.115 175.230 175.328 0.029 0.000 1.342 282 H CA -0.409 55.638 56.048 -0.002 0.000 1.123 282 H CB 1.101 30.860 29.762 -0.004 0.000 1.851 282 H HN 1.927 nan 8.280 nan 0.000 0.531 283 A N 1.046 123.952 122.820 0.144 0.000 2.331 283 A HA 0.669 4.989 4.320 0.000 0.000 0.283 283 A C 0.390 178.033 177.584 0.098 0.000 1.142 283 A CA 0.058 52.136 52.037 0.068 0.000 0.812 283 A CB 0.175 19.217 19.000 0.069 0.000 1.074 283 A HN 0.921 nan 8.150 nan 0.000 0.497 284 A N 3.152 125.989 122.820 0.029 0.000 2.257 284 A HA 0.714 5.034 4.320 0.000 0.000 0.289 284 A C -2.113 175.498 177.584 0.044 0.000 1.095 284 A CA -1.303 50.760 52.037 0.043 0.000 0.836 284 A CB -0.739 18.264 19.000 0.005 0.000 1.111 284 A HN 0.702 nan 8.150 nan 0.000 0.497 285 P HA 0.158 nan 4.420 nan 0.000 0.268 285 P C -0.084 177.228 177.300 0.020 0.000 1.205 285 P CA -0.224 62.894 63.100 0.030 0.000 0.771 285 P CB 0.331 32.048 31.700 0.028 0.000 0.858 286 Q N 0.000 119.810 119.800 0.017 0.000 2.315 286 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 286 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 286 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 286 Q HN 0.000 nan 8.270 nan 0.000 0.481