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 2foq_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LEXVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.373 175.328 0.075 0.000 0.993 4 H CA 0.000 56.062 56.048 0.024 0.000 1.023 4 H CB 0.000 29.727 29.762 -0.059 0.000 1.292 5 W N 1.329 122.498 121.300 -0.218 0.000 2.436 5 W HA 0.665 5.326 4.660 0.002 0.000 0.347 5 W C -0.601 175.845 176.519 -0.122 0.000 1.136 5 W CA -0.061 57.182 57.345 -0.169 0.000 1.286 5 W CB 0.682 29.863 29.460 -0.464 0.000 1.253 5 W HN 0.773 nan 8.180 nan 0.000 0.617 6 G N 0.616 109.536 108.800 0.200 0.000 2.604 6 G HA2 0.342 4.279 3.960 -0.039 0.000 0.242 6 G HA3 0.342 4.279 3.960 -0.039 0.000 0.242 6 G C -1.840 173.010 174.900 -0.085 0.000 1.208 6 G CA -0.614 44.411 45.100 -0.126 0.000 0.912 6 G HN 0.455 nan 8.290 nan 0.000 0.502 7 Y N 0.766 121.066 120.300 -0.001 0.000 2.675 7 Y HA 0.476 4.995 4.550 -0.051 0.000 0.248 7 Y C 1.439 177.284 175.900 -0.092 0.000 1.161 7 Y CA -0.123 57.975 58.100 -0.004 0.000 1.203 7 Y CB 1.130 39.580 38.460 -0.017 0.000 1.262 7 Y HN 0.669 nan 8.280 nan 0.000 0.544 8 G N 0.277 109.082 108.800 0.007 0.000 2.537 8 G HA2 0.212 4.149 3.960 -0.039 0.000 0.297 8 G HA3 0.212 4.149 3.960 -0.039 0.000 0.297 8 G C 0.530 175.406 174.900 -0.040 0.000 1.310 8 G CA -0.575 44.520 45.100 -0.009 0.000 1.027 8 G HN 0.181 nan 8.290 nan 0.000 0.505 9 K N -1.132 119.200 120.400 -0.113 0.000 2.147 9 K HA -0.058 4.239 4.320 -0.039 0.000 0.205 9 K C 1.789 178.246 176.600 -0.239 0.000 1.049 9 K CA 1.471 57.614 56.287 -0.240 0.000 0.936 9 K CB -0.092 32.126 32.500 -0.469 0.000 0.722 9 K HN 0.599 nan 8.250 nan 0.000 0.446 10 H N -0.297 118.768 119.070 -0.007 0.000 2.575 10 H HA 0.093 4.625 4.556 -0.041 0.000 0.267 10 H C 0.346 175.364 175.328 -0.517 0.000 0.966 10 H CA 0.488 56.422 56.048 -0.189 0.000 1.165 10 H CB 0.322 30.015 29.762 -0.116 0.000 1.433 10 H HN 0.313 nan 8.280 nan 0.000 0.544 11 N N -0.702 117.919 118.700 -0.131 0.000 2.193 11 N HA 0.092 4.809 4.740 -0.039 0.000 0.236 11 N C 0.416 176.061 175.510 0.225 0.000 1.347 11 N CA 0.163 53.194 53.050 -0.032 0.000 0.812 11 N CB -0.084 38.431 38.487 0.047 0.000 1.297 11 N HN 0.149 nan 8.380 nan 0.000 0.499 12 G N 1.072 109.955 108.800 0.138 0.000 2.510 12 G HA2 0.386 4.323 3.960 -0.039 0.000 0.280 12 G HA3 0.386 4.323 3.960 -0.039 0.000 0.280 12 G C -1.587 172.906 174.900 -0.678 0.000 1.386 12 G CA -1.354 43.693 45.100 -0.088 0.000 1.047 12 G HN -0.107 nan 8.290 nan 0.000 0.527 13 P HA -0.104 nan 4.420 nan 0.000 0.217 13 P C 1.485 178.307 177.300 -0.798 0.000 1.148 13 P CA 1.015 63.066 63.100 -1.748 0.000 0.834 13 P CB 0.258 31.281 31.700 -1.128 0.000 0.783 14 E N -1.915 118.016 120.200 -0.449 0.000 2.418 14 E HA -0.128 4.198 4.350 -0.039 0.000 0.197 14 E C 1.508 178.011 176.600 -0.160 0.000 1.026 14 E CA 0.903 57.136 56.400 -0.279 0.000 0.862 14 E CB -0.573 28.943 29.700 -0.307 0.000 0.799 14 E HN 0.541 nan 8.360 nan 0.000 0.518 15 H N -2.208 116.834 119.070 -0.047 0.000 2.654 15 H HA 0.023 4.556 4.556 -0.037 0.000 0.264 15 H C 1.216 176.650 175.328 0.175 0.000 0.954 15 H CA -0.074 56.021 56.048 0.078 0.000 1.199 15 H CB 0.207 30.025 29.762 0.093 0.000 1.446 15 H HN 0.194 nan 8.280 nan 0.000 0.516 16 W N 1.921 123.315 121.300 0.158 0.000 2.350 16 W HA -0.151 4.486 4.660 -0.038 0.000 0.289 16 W C 2.417 179.020 176.519 0.140 0.000 1.215 16 W CA 1.429 58.855 57.345 0.134 0.000 1.236 16 W CB -1.236 28.223 29.460 -0.002 0.000 1.130 16 W HN 0.573 nan 8.180 nan 0.000 0.541 17 H N -0.710 118.534 119.070 0.289 0.000 2.489 17 H HA -0.061 4.472 4.556 -0.038 0.000 0.295 17 H C 1.774 177.175 175.328 0.122 0.000 1.082 17 H CA 1.908 58.062 56.048 0.177 0.000 1.295 17 H CB -0.600 29.217 29.762 0.091 0.000 1.380 17 H HN 0.046 nan 8.280 nan 0.000 0.548 18 K N 0.088 120.179 120.400 -0.515 0.000 2.155 18 K HA -0.073 4.224 4.320 -0.039 0.000 0.203 18 K C 1.127 177.609 176.600 -0.197 0.000 1.052 18 K CA 1.373 57.438 56.287 -0.370 0.000 0.948 18 K CB 0.250 32.566 32.500 -0.307 0.000 0.728 18 K HN 0.505 nan 8.250 nan 0.000 0.448 19 D N -0.772 119.503 120.400 -0.209 0.000 2.392 19 D HA 0.039 4.656 4.640 -0.039 0.000 0.206 19 D C -0.370 175.440 176.300 -0.817 0.000 1.046 19 D CA 0.585 54.277 54.000 -0.513 0.000 0.865 19 D CB 0.540 40.950 40.800 -0.650 0.000 0.969 19 D HN 0.058 nan 8.370 nan 0.000 0.509 20 F N 0.645 120.574 119.950 -0.036 0.000 2.660 20 F HA 0.284 4.788 4.527 -0.040 0.000 0.352 20 F C -1.921 173.892 175.800 0.022 0.000 1.257 20 F CA -1.901 56.073 58.000 -0.043 0.000 1.200 20 F CB 1.711 40.636 39.000 -0.125 0.000 1.473 20 F HN -0.235 nan 8.300 nan 0.000 0.561 21 P HA -0.136 nan 4.420 nan 0.000 0.225 21 P C 1.957 179.334 177.300 0.129 0.000 1.148 21 P CA 1.095 64.272 63.100 0.127 0.000 0.779 21 P CB 0.447 32.189 31.700 0.070 0.000 0.780 22 I N -0.721 119.922 120.570 0.121 0.000 2.850 22 I HA -0.205 3.942 4.170 -0.039 0.000 0.266 22 I C 1.862 178.045 176.117 0.110 0.000 1.257 22 I CA 0.569 61.928 61.300 0.098 0.000 1.465 22 I CB -0.189 37.860 38.000 0.081 0.000 1.091 22 I HN -0.109 nan 8.210 nan 0.000 0.467 23 A N 0.453 123.366 122.820 0.156 0.000 2.032 23 A HA -0.229 4.068 4.320 -0.039 0.000 0.221 23 A C 2.008 179.655 177.584 0.105 0.000 1.165 23 A CA 1.519 53.653 52.037 0.161 0.000 0.645 23 A CB -0.364 18.791 19.000 0.258 0.000 0.807 23 A HN 0.482 nan 8.150 nan 0.000 0.453 24 K N -0.180 120.271 120.400 0.086 0.000 2.570 24 K HA 0.233 4.530 4.320 -0.039 0.000 0.210 24 K C 0.874 177.496 176.600 0.036 0.000 1.048 24 K CA 0.084 56.392 56.287 0.034 0.000 1.167 24 K CB 0.466 32.968 32.500 0.003 0.000 0.892 24 K HN 0.413 nan 8.250 nan 0.000 0.480 25 G N 0.642 109.474 108.800 0.053 0.000 2.535 25 G HA2 0.008 3.944 3.960 -0.039 0.000 0.282 25 G HA3 0.008 3.944 3.960 -0.039 0.000 0.282 25 G C 0.474 175.402 174.900 0.048 0.000 1.350 25 G CA -0.344 44.786 45.100 0.050 0.000 1.039 25 G HN 0.080 nan 8.290 nan 0.000 0.509 26 E N -0.561 119.669 120.200 0.051 0.000 2.478 26 E HA 0.009 4.336 4.350 -0.039 0.000 0.194 26 E C 0.989 177.634 176.600 0.074 0.000 1.045 26 E CA 0.244 56.675 56.400 0.052 0.000 0.868 26 E CB 0.324 30.051 29.700 0.045 0.000 0.885 26 E HN 0.620 nan 8.360 nan 0.000 0.505 27 R N 0.315 120.870 120.500 0.092 0.000 2.593 27 R HA 0.270 4.587 4.340 -0.039 0.000 0.258 27 R C -0.141 176.259 176.300 0.165 0.000 1.410 27 R CA -0.408 55.776 56.100 0.139 0.000 1.537 27 R CB 0.298 30.684 30.300 0.143 0.000 1.362 27 R HN -0.226 nan 8.270 nan 0.000 0.734 28 Q N 0.865 120.746 119.800 0.135 0.000 2.260 28 Q HA 0.432 4.749 4.340 -0.039 0.000 0.242 28 Q C -0.401 175.689 176.000 0.151 0.000 0.932 28 Q CA -0.203 55.679 55.803 0.132 0.000 0.891 28 Q CB 2.130 30.919 28.738 0.085 0.000 1.222 28 Q HN 0.337 nan 8.270 nan 0.000 0.453 29 S N 1.775 117.555 115.700 0.133 0.000 2.600 29 S HA 0.644 5.091 4.470 -0.039 0.000 0.300 29 S C -2.349 172.207 174.600 -0.073 0.000 1.087 29 S CA -1.130 57.086 58.200 0.026 0.000 0.965 29 S CB 2.041 65.251 63.200 0.016 0.000 1.089 29 S HN 0.446 nan 8.310 nan 0.000 0.496 30 P HA 0.452 nan 4.420 nan 0.000 0.279 30 P C -0.928 176.182 177.300 -0.317 0.000 1.282 30 P CA -0.399 62.328 63.100 -0.622 0.000 0.788 30 P CB 0.492 31.650 31.700 -0.904 0.000 1.139 31 V N -4.373 115.358 119.914 -0.306 0.000 3.130 31 V HA 0.536 4.633 4.120 -0.039 0.000 0.310 31 V C -0.669 175.352 176.094 -0.122 0.000 1.158 31 V CA -1.132 61.042 62.300 -0.210 0.000 1.029 31 V CB 1.423 33.025 31.823 -0.369 0.000 1.057 31 V HN 0.405 nan 8.190 nan 0.000 0.436 32 D N 1.037 121.365 120.400 -0.120 0.000 2.351 32 D HA 0.388 5.005 4.640 -0.039 0.000 0.251 32 D C -0.322 175.879 176.300 -0.166 0.000 1.137 32 D CA 0.033 53.971 54.000 -0.104 0.000 0.879 32 D CB 0.751 41.496 40.800 -0.092 0.000 1.181 32 D HN 0.628 nan 8.370 nan 0.000 0.448 33 I N 3.701 124.152 120.570 -0.199 0.000 2.291 33 I HA 0.114 4.261 4.170 -0.039 0.000 0.290 33 I C 0.304 176.219 176.117 -0.337 0.000 1.050 33 I CA -0.445 60.641 61.300 -0.357 0.000 1.245 33 I CB 0.891 38.528 38.000 -0.606 0.000 1.405 33 I HN 0.358 nan 8.210 nan 0.000 0.478 34 D N 5.687 125.944 120.400 -0.238 0.000 2.352 34 D HA 0.020 4.637 4.640 -0.039 0.000 0.245 34 D C 1.340 177.544 176.300 -0.160 0.000 1.224 34 D CA -0.074 53.839 54.000 -0.144 0.000 0.879 34 D CB 1.336 42.096 40.800 -0.067 0.000 1.057 34 D HN 0.662 nan 8.370 nan 0.000 0.491 35 T N 1.083 115.525 114.554 -0.186 0.000 2.962 35 T HA -0.141 4.186 4.350 -0.039 0.000 0.270 35 T C 1.394 176.005 174.700 -0.148 0.000 1.088 35 T CA 1.064 63.064 62.100 -0.166 0.000 1.127 35 T CB -0.260 68.530 68.868 -0.130 0.000 0.883 35 T HN 0.492 nan 8.240 nan 0.000 0.493 36 H N 0.272 119.355 119.070 0.021 0.000 2.482 36 H HA 0.199 4.732 4.556 -0.038 0.000 0.286 36 H C 2.128 177.462 175.328 0.011 0.000 1.017 36 H CA 1.329 57.391 56.048 0.023 0.000 1.322 36 H CB 0.178 29.947 29.762 0.012 0.000 1.426 36 H HN 0.320 nan 8.280 nan 0.000 0.546 37 T N 0.024 114.629 114.554 0.086 0.000 3.065 37 T HA 0.259 4.586 4.350 -0.039 0.000 0.252 37 T C 0.947 175.664 174.700 0.028 0.000 1.099 37 T CA 0.316 62.442 62.100 0.045 0.000 1.063 37 T CB -0.059 68.819 68.868 0.018 0.000 0.948 37 T HN 0.339 nan 8.240 nan 0.000 0.506 38 A N 1.899 124.733 122.820 0.023 0.000 2.462 38 A HA 0.416 4.713 4.320 -0.039 0.000 0.243 38 A C 0.264 177.884 177.584 0.061 0.000 1.076 38 A CA -0.113 51.958 52.037 0.057 0.000 0.773 38 A CB 0.198 19.275 19.000 0.129 0.000 1.010 38 A HN 0.294 nan 8.150 nan 0.000 0.493 39 K N 1.973 122.408 120.400 0.058 0.000 2.235 39 K HA 0.300 4.597 4.320 -0.039 0.000 0.266 39 K C -1.025 175.593 176.600 0.030 0.000 0.980 39 K CA -0.596 55.715 56.287 0.041 0.000 0.849 39 K CB 0.652 33.167 32.500 0.025 0.000 1.098 39 K HN 0.676 nan 8.250 nan 0.000 0.445 40 Y N 3.383 123.616 120.300 -0.112 0.000 2.721 40 Y HA -0.030 4.497 4.550 -0.039 0.000 0.329 40 Y C -0.482 175.362 175.900 -0.094 0.000 1.211 40 Y CA 0.203 58.206 58.100 -0.161 0.000 1.512 40 Y CB 0.439 38.799 38.460 -0.166 0.000 1.249 40 Y HN 0.544 nan 8.280 nan 0.000 0.549 41 D N 8.988 129.054 120.400 -0.557 0.000 2.453 41 D HA 0.285 4.902 4.640 -0.039 0.000 0.238 41 D C -2.062 173.793 176.300 -0.741 0.000 1.088 41 D CA -2.454 51.230 54.000 -0.527 0.000 0.854 41 D CB 1.580 42.248 40.800 -0.221 0.000 1.076 41 D HN 0.373 nan 8.370 nan 0.000 0.533 42 P HA -0.092 nan 4.420 nan 0.000 0.230 42 P C 1.103 178.267 177.300 -0.228 0.000 1.158 42 P CA 0.489 63.276 63.100 -0.521 0.000 0.769 42 P CB 0.232 31.739 31.700 -0.322 0.000 0.807 43 S N -0.714 114.873 115.700 -0.189 0.000 2.489 43 S HA -0.017 4.430 4.470 -0.039 0.000 0.228 43 S C 1.000 175.566 174.600 -0.057 0.000 0.995 43 S CA -0.112 58.032 58.200 -0.093 0.000 0.934 43 S CB -1.248 61.910 63.200 -0.070 0.000 0.771 43 S HN 0.039 nan 8.310 nan 0.000 0.522 44 L N 2.275 123.458 121.223 -0.067 0.000 2.490 44 L HA 0.165 4.482 4.340 -0.039 0.000 0.274 44 L C 0.325 177.214 176.870 0.031 0.000 1.201 44 L CA -0.091 54.757 54.840 0.013 0.000 0.869 44 L CB 0.318 42.402 42.059 0.042 0.000 1.123 44 L HN 0.209 nan 8.230 nan 0.000 0.484 45 K N 3.822 124.251 120.400 0.048 0.000 2.090 45 K HA 0.383 4.680 4.320 -0.039 0.000 0.250 45 K C -2.317 174.324 176.600 0.068 0.000 1.004 45 K CA -1.610 54.700 56.287 0.038 0.000 0.919 45 K CB 0.037 32.546 32.500 0.015 0.000 1.045 45 K HN 0.276 nan 8.250 nan 0.000 0.471 46 P HA -0.060 nan 4.420 nan 0.000 0.267 46 P C -0.856 176.465 177.300 0.036 0.000 1.200 46 P CA -0.340 62.799 63.100 0.064 0.000 0.772 46 P CB 0.355 32.070 31.700 0.025 0.000 0.855 47 L N 2.627 123.878 121.223 0.047 0.000 2.416 47 L HA 0.275 4.592 4.340 -0.039 0.000 0.272 47 L C 0.301 177.104 176.870 -0.112 0.000 1.161 47 L CA 0.672 55.457 54.840 -0.093 0.000 0.845 47 L CB 0.336 42.296 42.059 -0.164 0.000 1.119 47 L HN 0.270 nan 8.230 nan 0.000 0.464 48 S N 4.321 119.929 115.700 -0.154 0.000 2.640 48 S HA 0.583 5.030 4.470 -0.039 0.000 0.320 48 S C -0.999 173.467 174.600 -0.223 0.000 1.097 48 S CA -0.722 57.387 58.200 -0.152 0.000 1.092 48 S CB 0.692 63.826 63.200 -0.110 0.000 0.988 48 S HN 0.372 nan 8.310 nan 0.000 0.470 49 V N 5.333 125.081 119.914 -0.276 0.000 2.318 49 V HA 0.434 4.531 4.120 -0.039 0.000 0.271 49 V C -0.118 175.740 176.094 -0.392 0.000 1.030 49 V CA -0.529 61.496 62.300 -0.459 0.000 0.844 49 V CB 1.083 32.557 31.823 -0.583 0.000 1.015 49 V HN 0.895 nan 8.190 nan 0.000 0.460 50 S N 5.178 120.708 115.700 -0.282 0.000 2.426 50 S HA 0.443 4.889 4.470 -0.039 0.000 0.236 50 S C -0.229 174.433 174.600 0.102 0.000 1.368 50 S CA -0.399 57.744 58.200 -0.094 0.000 1.154 50 S CB 0.149 63.323 63.200 -0.043 0.000 1.037 50 S HN 0.644 nan 8.310 nan 0.000 0.481 51 Y N 1.049 121.331 120.300 -0.031 0.000 2.555 51 Y HA 0.207 4.735 4.550 -0.036 0.000 0.259 51 Y C 1.806 177.702 175.900 -0.005 0.000 1.179 51 Y CA -1.571 56.514 58.100 -0.024 0.000 1.230 51 Y CB -0.263 38.178 38.460 -0.032 0.000 1.146 51 Y HN 0.547 nan 8.280 nan 0.000 0.526 52 D N 0.196 120.673 120.400 0.128 0.000 2.158 52 D HA -0.176 4.441 4.640 -0.039 0.000 0.197 52 D C 0.812 177.156 176.300 0.074 0.000 0.995 52 D CA 1.308 55.353 54.000 0.076 0.000 0.846 52 D CB 0.457 41.281 40.800 0.041 0.000 0.941 52 D HN 0.266 nan 8.370 nan 0.000 0.456 53 Q N -0.105 119.743 119.800 0.081 0.000 2.189 53 Q HA 0.303 4.620 4.340 -0.039 0.000 0.221 53 Q C -0.174 175.882 176.000 0.094 0.000 0.848 53 Q CA -0.260 55.586 55.803 0.072 0.000 1.007 53 Q CB 1.000 29.771 28.738 0.055 0.000 1.116 53 Q HN 0.203 nan 8.270 nan 0.000 0.481 54 A N 0.917 123.805 122.820 0.114 0.000 2.531 54 A HA 0.238 4.534 4.320 -0.039 0.000 0.236 54 A C 0.114 177.838 177.584 0.234 0.000 1.062 54 A CA 0.585 52.722 52.037 0.167 0.000 0.760 54 A CB 0.273 19.349 19.000 0.126 0.000 0.995 54 A HN 0.106 nan 8.150 nan 0.000 0.501 55 T N 2.469 117.212 114.554 0.315 0.000 2.991 55 T HA 0.423 4.750 4.350 -0.039 0.000 0.347 55 T C 0.228 175.008 174.700 0.134 0.000 1.122 55 T CA -0.010 62.206 62.100 0.193 0.000 1.062 55 T CB 0.338 69.278 68.868 0.121 0.000 1.043 55 T HN 0.955 nan 8.240 nan 0.000 0.491 56 S N 3.096 118.761 115.700 -0.060 0.000 2.585 56 S HA 0.481 4.928 4.470 -0.039 0.000 0.273 56 S C 0.851 175.308 174.600 -0.238 0.000 1.339 56 S CA -0.726 57.150 58.200 -0.540 0.000 1.028 56 S CB 0.860 63.800 63.200 -0.435 0.000 0.906 56 S HN 0.588 nan 8.310 nan 0.000 0.528 57 L N 0.375 121.453 121.223 -0.242 0.000 2.663 57 L HA 0.488 4.805 4.340 -0.039 0.000 0.218 57 L C 1.127 177.971 176.870 -0.044 0.000 1.043 57 L CA 0.002 54.784 54.840 -0.097 0.000 0.876 57 L CB 0.268 42.288 42.059 -0.065 0.000 1.263 57 L HN 0.735 nan 8.230 nan 0.000 0.486 58 R N -0.102 120.364 120.500 -0.057 0.000 2.692 58 R HA 0.519 4.836 4.340 -0.039 0.000 0.269 58 R C -2.089 174.160 176.300 -0.084 0.000 1.030 58 R CA -0.557 55.530 56.100 -0.021 0.000 0.882 58 R CB 2.745 33.020 30.300 -0.042 0.000 1.250 58 R HN -0.018 nan 8.270 nan 0.000 0.465 59 I N 3.516 124.013 120.570 -0.122 0.000 2.509 59 I HA 0.498 4.645 4.170 -0.039 0.000 0.293 59 I C -1.762 174.267 176.117 -0.147 0.000 1.020 59 I CA -1.099 60.050 61.300 -0.251 0.000 1.088 59 I CB 1.786 39.441 38.000 -0.576 0.000 1.267 59 I HN 0.571 nan 8.210 nan 0.000 0.430 60 L N 7.909 129.081 121.223 -0.085 0.000 2.436 60 L HA 0.521 4.838 4.340 -0.039 0.000 0.268 60 L C -1.243 175.639 176.870 0.021 0.000 0.974 60 L CA -0.301 54.516 54.840 -0.039 0.000 0.826 60 L CB 1.692 43.730 42.059 -0.034 0.000 1.291 60 L HN 0.605 nan 8.230 nan 0.000 0.406 61 N N 2.835 121.543 118.700 0.013 0.000 2.406 61 N HA 0.142 4.859 4.740 -0.039 0.000 0.251 61 N C -0.148 175.372 175.510 0.017 0.000 1.069 61 N CA -0.142 52.939 53.050 0.052 0.000 0.947 61 N CB 0.675 39.175 38.487 0.022 0.000 1.111 61 N HN 0.777 nan 8.380 nan 0.000 0.497 62 N N 2.953 121.666 118.700 0.023 0.000 2.268 62 N HA 0.162 4.879 4.740 -0.039 0.000 0.204 62 N C 1.070 176.479 175.510 -0.168 0.000 1.124 62 N CA 0.243 53.280 53.050 -0.022 0.000 0.838 62 N CB 0.110 38.624 38.487 0.044 0.000 0.994 62 N HN 0.630 nan 8.380 nan 0.000 0.489 63 G N -0.161 108.550 108.800 -0.148 0.000 2.199 63 G HA2 -0.323 3.614 3.960 -0.039 0.000 0.254 63 G HA3 -0.323 3.614 3.960 -0.039 0.000 0.254 63 G C 0.678 175.399 174.900 -0.299 0.000 0.982 63 G CA 0.650 45.596 45.100 -0.256 0.000 0.632 63 G HN 0.562 nan 8.290 nan 0.000 0.529 64 H N -0.568 118.588 119.070 0.143 0.000 2.926 64 H HA 0.654 5.224 4.556 0.024 0.000 0.249 64 H C 1.322 176.763 175.328 0.187 0.000 0.963 64 H CA 1.322 57.516 56.048 0.243 0.000 1.158 64 H CB 0.754 30.617 29.762 0.168 0.000 1.445 64 H HN 1.096 nan 8.280 nan 0.000 0.452 65 A N 0.823 123.752 122.820 0.181 0.000 2.588 65 A HA 0.506 4.803 4.320 -0.039 0.000 0.309 65 A C -1.775 175.905 177.584 0.159 0.000 1.173 65 A CA -0.720 51.364 52.037 0.079 0.000 0.631 65 A CB 0.386 19.333 19.000 -0.089 0.000 1.364 65 A HN 0.101 nan 8.150 nan 0.000 0.526 66 F N -0.071 119.974 119.950 0.158 0.000 2.508 66 F HA 0.757 5.247 4.527 -0.060 0.000 0.325 66 F C -0.516 175.295 175.800 0.018 0.000 1.090 66 F CA -0.883 57.131 58.000 0.023 0.000 0.945 66 F CB 1.308 40.259 39.000 -0.083 0.000 1.156 66 F HN 0.477 nan 8.300 nan 0.000 0.463 67 N N 1.840 120.578 118.700 0.063 0.000 2.372 67 N HA 0.523 5.240 4.740 -0.039 0.000 0.291 67 N C -1.576 173.840 175.510 -0.157 0.000 1.024 67 N CA -0.978 52.041 53.050 -0.051 0.000 0.873 67 N CB 2.544 41.005 38.487 -0.044 0.000 1.206 67 N HN 0.427 nan 8.380 nan 0.000 0.486 68 V N 2.420 122.081 119.914 -0.422 0.000 2.385 68 V HA 0.149 4.246 4.120 -0.039 0.000 0.269 68 V C 0.081 175.942 176.094 -0.389 0.000 1.043 68 V CA -0.272 61.676 62.300 -0.587 0.000 0.906 68 V CB 0.691 31.841 31.823 -1.123 0.000 0.995 68 V HN 0.659 nan 8.190 nan 0.000 0.467 69 E N 3.982 124.007 120.200 -0.291 0.000 2.242 69 E HA 0.599 4.926 4.350 -0.039 0.000 0.275 69 E C -1.285 175.145 176.600 -0.282 0.000 1.002 69 E CA -0.367 55.951 56.400 -0.136 0.000 0.841 69 E CB 1.691 31.338 29.700 -0.087 0.000 1.109 69 E HN 0.498 nan 8.360 nan 0.000 0.394 70 F N 0.560 120.508 119.950 -0.003 0.000 2.556 70 F HA 0.168 4.672 4.527 -0.038 0.000 0.327 70 F C 0.328 176.156 175.800 0.047 0.000 1.059 70 F CA -1.104 56.914 58.000 0.030 0.000 0.953 70 F CB 1.160 40.171 39.000 0.018 0.000 1.227 70 F HN 0.295 nan 8.300 nan 0.000 0.478 71 D N 1.679 122.206 120.400 0.212 0.000 2.363 71 D HA 0.048 4.664 4.640 -0.039 0.000 0.263 71 D C -0.047 176.374 176.300 0.201 0.000 1.258 71 D CA 0.073 54.173 54.000 0.168 0.000 0.907 71 D CB 0.311 41.185 40.800 0.123 0.000 1.107 71 D HN 0.523 nan 8.370 nan 0.000 0.495 72 D N 0.865 121.400 120.400 0.226 0.000 2.559 72 D HA -0.039 4.578 4.640 -0.039 0.000 0.234 72 D C 0.827 177.304 176.300 0.295 0.000 1.226 72 D CA -0.229 53.933 54.000 0.270 0.000 0.830 72 D CB -0.372 40.707 40.800 0.465 0.000 1.028 72 D HN 0.185 nan 8.370 nan 0.000 0.492 73 S N -1.148 114.672 115.700 0.201 0.000 2.593 73 S HA 0.078 4.525 4.470 -0.039 0.000 0.217 73 S C 0.637 175.317 174.600 0.133 0.000 0.966 73 S CA -0.095 58.211 58.200 0.177 0.000 0.914 73 S CB -0.036 63.237 63.200 0.122 0.000 0.776 73 S HN 0.280 nan 8.310 nan 0.000 0.523 74 Q N -0.103 119.758 119.800 0.103 0.000 2.553 74 Q HA 0.349 4.666 4.340 -0.039 0.000 0.293 74 Q C -1.704 174.311 176.000 0.025 0.000 1.038 74 Q CA -0.945 54.894 55.803 0.060 0.000 0.777 74 Q CB 0.984 29.753 28.738 0.052 0.000 1.487 74 Q HN 0.013 nan 8.270 nan 0.000 0.426 75 D N 1.441 121.840 120.400 -0.001 0.000 2.885 75 D HA 0.039 4.656 4.640 -0.039 0.000 0.234 75 D C 0.334 176.636 176.300 0.003 0.000 1.129 75 D CA 0.468 54.452 54.000 -0.028 0.000 0.991 75 D CB 0.276 41.051 40.800 -0.041 0.000 1.137 75 D HN 0.284 nan 8.370 nan 0.000 0.459 76 K N 0.022 120.437 120.400 0.024 0.000 2.228 76 K HA 0.103 4.400 4.320 -0.039 0.000 0.202 76 K C 0.637 177.272 176.600 0.057 0.000 1.051 76 K CA 0.464 56.779 56.287 0.048 0.000 0.960 76 K CB 0.595 33.138 32.500 0.072 0.000 0.743 76 K HN 0.100 nan 8.250 nan 0.000 0.458 77 A N 1.391 124.236 122.820 0.042 0.000 2.530 77 A HA 0.444 4.740 4.320 -0.039 0.000 0.279 77 A C -0.693 176.971 177.584 0.133 0.000 1.109 77 A CA -0.768 51.321 52.037 0.087 0.000 0.763 77 A CB 0.905 19.825 19.000 -0.133 0.000 1.257 77 A HN -0.020 nan 8.150 nan 0.000 0.424 78 V N 0.111 120.140 119.914 0.193 0.000 3.040 78 V HA 0.926 5.023 4.120 -0.039 0.000 0.312 78 V C -1.154 174.974 176.094 0.057 0.000 1.115 78 V CA -1.043 61.325 62.300 0.114 0.000 0.998 78 V CB 1.795 33.618 31.823 0.001 0.000 1.042 78 V HN 0.991 nan 8.190 nan 0.000 0.433 79 L N 2.588 123.771 121.223 -0.067 0.000 2.341 79 L HA 0.836 5.153 4.340 -0.039 0.000 0.278 79 L C -0.265 176.501 176.870 -0.174 0.000 1.005 79 L CA 0.077 54.757 54.840 -0.267 0.000 0.818 79 L CB 1.369 43.023 42.059 -0.674 0.000 1.259 79 L HN 0.981 nan 8.230 nan 0.000 0.418 80 K N 2.853 123.147 120.400 -0.177 0.000 2.499 80 K HA 0.872 5.169 4.320 -0.039 0.000 0.277 80 K C -0.342 176.172 176.600 -0.142 0.000 1.025 80 K CA -0.687 55.532 56.287 -0.112 0.000 0.900 80 K CB 1.587 34.048 32.500 -0.065 0.000 1.494 80 K HN 0.867 nan 8.250 nan 0.000 0.442 81 G N -0.100 108.642 108.800 -0.096 0.000 2.642 81 G HA2 0.119 4.056 3.960 -0.039 0.000 0.231 81 G HA3 0.119 4.056 3.960 -0.039 0.000 0.231 81 G C 0.479 175.315 174.900 -0.107 0.000 1.338 81 G CA 0.031 45.083 45.100 -0.080 0.000 0.883 81 G HN 1.388 nan 8.290 nan 0.000 0.570 82 G N -0.843 107.929 108.800 -0.047 0.000 2.583 82 G HA2 -0.051 3.886 3.960 -0.039 0.000 0.292 82 G HA3 -0.051 3.886 3.960 -0.039 0.000 0.292 82 G C -0.363 174.543 174.900 0.010 0.000 1.203 82 G CA 1.617 46.718 45.100 0.002 0.000 0.987 82 G HN 1.586 nan 8.290 nan 0.000 0.554 83 P HA 0.220 nan 4.420 nan 0.000 0.249 83 P C 0.659 177.930 177.300 -0.048 0.000 1.229 83 P CA 0.401 63.498 63.100 -0.004 0.000 0.788 83 P CB -0.005 31.704 31.700 0.015 0.000 1.072 84 L N 0.579 121.741 121.223 -0.102 0.000 2.350 84 L HA 0.344 4.661 4.340 -0.039 0.000 0.275 84 L C 0.237 177.121 176.870 0.023 0.000 1.099 84 L CA -0.562 54.230 54.840 -0.080 0.000 0.808 84 L CB 0.419 42.347 42.059 -0.218 0.000 1.149 84 L HN -0.276 nan 8.230 nan 0.000 0.442 85 D N 2.445 122.901 120.400 0.095 0.000 2.274 85 D HA 0.565 5.181 4.640 -0.039 0.000 0.239 85 D C 0.521 176.877 176.300 0.094 0.000 1.104 85 D CA 0.488 54.529 54.000 0.069 0.000 0.840 85 D CB 1.716 42.543 40.800 0.046 0.000 1.100 85 D HN 0.776 nan 8.370 nan 0.000 0.477 86 G N 1.969 110.789 108.800 0.032 0.000 2.627 86 G HA2 -0.125 3.811 3.960 -0.039 0.000 0.214 86 G HA3 -0.125 3.811 3.960 -0.039 0.000 0.214 86 G C -0.633 174.281 174.900 0.024 0.000 1.331 86 G CA -0.806 44.281 45.100 -0.023 0.000 0.891 86 G HN 0.480 nan 8.290 nan 0.000 0.539 87 T N 0.845 115.348 114.554 -0.086 0.000 2.792 87 T HA 0.638 4.965 4.350 -0.039 0.000 0.280 87 T C -1.229 173.370 174.700 -0.168 0.000 0.990 87 T CA -0.068 61.992 62.100 -0.066 0.000 0.960 87 T CB 1.173 69.970 68.868 -0.118 0.000 0.939 87 T HN 0.517 nan 8.240 nan 0.000 0.439 88 Y N 1.575 121.760 120.300 -0.191 0.000 2.364 88 Y HA 0.544 5.070 4.550 -0.040 0.000 0.340 88 Y C 0.553 176.326 175.900 -0.212 0.000 0.975 88 Y CA -1.199 56.778 58.100 -0.205 0.000 1.089 88 Y CB 1.371 39.742 38.460 -0.149 0.000 1.192 88 Y HN 0.390 nan 8.280 nan 0.000 0.454 89 R N 2.667 122.965 120.500 -0.338 0.000 2.368 89 R HA 0.456 4.773 4.340 -0.039 0.000 0.302 89 R C -1.057 175.131 176.300 -0.186 0.000 1.002 89 R CA -1.092 54.790 56.100 -0.364 0.000 0.929 89 R CB 0.865 30.663 30.300 -0.836 0.000 1.073 89 R HN 0.691 nan 8.270 nan 0.000 0.464 90 L N 5.432 126.616 121.223 -0.064 0.000 2.462 90 L HA 0.089 4.406 4.340 -0.039 0.000 0.272 90 L C 0.472 177.277 176.870 -0.109 0.000 1.166 90 L CA 0.896 55.557 54.840 -0.297 0.000 0.880 90 L CB 0.656 42.382 42.059 -0.555 0.000 1.142 90 L HN 0.838 nan 8.230 nan 0.000 0.473 91 I N 2.515 123.095 120.570 0.015 0.000 3.883 91 I HA 0.177 4.324 4.170 -0.039 0.000 0.305 91 I C -0.319 175.914 176.117 0.194 0.000 1.247 91 I CA 0.015 61.437 61.300 0.203 0.000 1.350 91 I CB 0.260 38.461 38.000 0.334 0.000 1.194 91 I HN 0.890 nan 8.210 nan 0.000 0.441 92 Q N 0.384 120.261 119.800 0.128 0.000 2.702 92 Q HA 0.394 4.710 4.340 -0.039 0.000 0.289 92 Q C -1.234 174.873 176.000 0.179 0.000 0.923 92 Q CA -0.828 55.087 55.803 0.186 0.000 0.787 92 Q CB 1.287 30.074 28.738 0.082 0.000 1.476 92 Q HN 0.151 nan 8.270 nan 0.000 0.402 93 F N -1.372 118.679 119.950 0.170 0.000 2.611 93 F HA 0.936 5.444 4.527 -0.032 0.000 0.324 93 F C -0.627 175.156 175.800 -0.028 0.000 1.061 93 F CA -0.639 57.353 58.000 -0.012 0.000 0.954 93 F CB 1.897 40.844 39.000 -0.089 0.000 1.301 93 F HN 0.882 nan 8.300 nan 0.000 0.482 94 H N -1.048 118.055 119.070 0.055 0.000 2.918 94 H HA 0.595 5.131 4.556 -0.033 0.000 0.303 94 H C -2.320 172.781 175.328 -0.377 0.000 1.380 94 H CA -1.188 54.735 56.048 -0.208 0.000 1.134 94 H CB 1.563 31.221 29.762 -0.174 0.000 1.842 94 H HN 0.662 nan 8.280 nan 0.000 0.533 95 F N -0.038 119.826 119.950 -0.143 0.000 2.593 95 F HA 0.480 4.979 4.527 -0.046 0.000 0.320 95 F C 0.223 176.023 175.800 0.001 0.000 1.060 95 F CA -0.674 57.342 58.000 0.027 0.000 0.940 95 F CB 1.907 41.012 39.000 0.176 0.000 1.268 95 F HN 0.396 nan 8.300 nan 0.000 0.475 96 H N 0.122 119.486 119.070 0.491 0.000 2.572 96 H HA 0.425 4.961 4.556 -0.033 0.000 0.359 96 H C -1.388 174.259 175.328 0.533 0.000 1.134 96 H CA -0.892 55.346 56.048 0.316 0.000 1.187 96 H CB 2.221 32.131 29.762 0.246 0.000 1.597 96 H HN 0.827 nan 8.280 nan 0.000 0.524 97 W N 0.935 122.473 121.300 0.396 0.000 2.988 97 W HA 0.646 5.272 4.660 -0.058 0.000 0.355 97 W C -0.904 175.814 176.519 0.333 0.000 1.233 97 W CA -1.348 56.196 57.345 0.332 0.000 1.176 97 W CB 0.476 30.167 29.460 0.385 0.000 1.477 97 W HN 0.710 nan 8.180 nan 0.000 0.582 98 G N -0.211 108.876 108.800 0.479 0.000 2.552 98 G HA2 0.428 4.365 3.960 -0.039 0.000 0.324 98 G HA3 0.428 4.365 3.960 -0.039 0.000 0.324 98 G C 0.260 175.388 174.900 0.380 0.000 1.217 98 G CA -0.417 44.908 45.100 0.375 0.000 0.989 98 G HN 0.943 nan 8.290 nan 0.000 0.490 99 S N -1.368 114.512 115.700 0.301 0.000 2.496 99 S HA 0.269 4.716 4.470 -0.039 0.000 0.224 99 S C 0.628 175.335 174.600 0.178 0.000 0.996 99 S CA 0.122 58.463 58.200 0.234 0.000 0.927 99 S CB -0.323 62.995 63.200 0.196 0.000 0.774 99 S HN 0.319 nan 8.310 nan 0.000 0.524 100 L N 0.509 121.830 121.223 0.163 0.000 2.376 100 L HA 0.499 4.816 4.340 -0.039 0.000 0.258 100 L C -0.131 176.791 176.870 0.086 0.000 1.013 100 L CA -0.904 54.000 54.840 0.106 0.000 0.822 100 L CB 1.512 43.624 42.059 0.087 0.000 1.388 100 L HN -0.210 nan 8.230 nan 0.000 0.413 101 D N 1.161 121.592 120.400 0.051 0.000 2.264 101 D HA -0.074 4.543 4.640 -0.039 0.000 0.208 101 D C 1.761 178.067 176.300 0.009 0.000 0.966 101 D CA 1.251 55.271 54.000 0.034 0.000 0.864 101 D CB 0.096 40.905 40.800 0.015 0.000 0.933 101 D HN 0.821 nan 8.370 nan 0.000 0.499 102 G N 0.035 108.833 108.800 -0.003 0.000 2.848 102 G HA2 -0.056 3.881 3.960 -0.039 0.000 0.208 102 G HA3 -0.056 3.881 3.960 -0.039 0.000 0.208 102 G C 0.471 175.322 174.900 -0.082 0.000 1.152 102 G CA 0.099 45.174 45.100 -0.043 0.000 0.789 102 G HN 0.364 nan 8.290 nan 0.000 0.531 103 Q N -3.477 116.276 119.800 -0.079 0.000 2.534 103 Q HA 0.589 4.906 4.340 -0.039 0.000 0.290 103 Q C 0.062 175.907 176.000 -0.257 0.000 0.991 103 Q CA -0.514 55.144 55.803 -0.241 0.000 0.783 103 Q CB 1.460 30.101 28.738 -0.161 0.000 1.470 103 Q HN 0.376 nan 8.270 nan 0.000 0.406 104 G N 0.532 108.925 108.800 -0.678 0.000 3.382 104 G HA2 -0.160 3.777 3.960 -0.039 0.000 0.214 104 G HA3 -0.160 3.777 3.960 -0.039 0.000 0.214 104 G C 0.065 174.795 174.900 -0.284 0.000 1.025 104 G CA 0.084 44.933 45.100 -0.420 0.000 0.869 104 G HN 1.108 nan 8.290 nan 0.000 0.458 105 S N 0.520 116.115 115.700 -0.175 0.000 2.593 105 S HA 0.576 5.023 4.470 -0.039 0.000 0.269 105 S C 0.852 175.456 174.600 0.007 0.000 1.334 105 S CA 0.614 58.878 58.200 0.106 0.000 1.015 105 S CB 2.021 65.450 63.200 0.380 0.000 0.912 105 S HN 0.375 nan 8.310 nan 0.000 0.541 106 E N 0.815 121.119 120.200 0.173 0.000 2.065 106 E HA 0.028 4.355 4.350 -0.039 0.000 0.191 106 E C -0.079 176.513 176.600 -0.013 0.000 0.960 106 E CA 0.439 56.894 56.400 0.091 0.000 0.824 106 E CB -0.256 29.434 29.700 -0.015 0.000 0.793 106 E HN 0.783 nan 8.360 nan 0.000 0.459 107 H N 0.842 120.019 119.070 0.179 0.000 2.771 107 H HA 0.088 4.621 4.556 -0.039 0.000 0.364 107 H C 0.184 175.663 175.328 0.251 0.000 1.133 107 H CA 0.611 56.778 56.048 0.198 0.000 1.423 107 H CB 0.737 30.664 29.762 0.276 0.000 1.425 107 H HN 0.063 nan 8.280 nan 0.000 0.606 108 T N -1.182 113.489 114.554 0.195 0.000 2.916 108 T HA 0.633 4.960 4.350 -0.039 0.000 0.292 108 T C -0.833 173.838 174.700 -0.049 0.000 1.064 108 T CA -1.032 61.081 62.100 0.022 0.000 1.011 108 T CB 1.300 70.136 68.868 -0.053 0.000 1.152 108 T HN 0.280 nan 8.240 nan 0.000 0.510 109 V N 2.232 122.057 119.914 -0.148 0.000 2.376 109 V HA 0.344 4.441 4.120 -0.039 0.000 0.287 109 V C -0.615 175.388 176.094 -0.151 0.000 1.015 109 V CA -0.711 61.477 62.300 -0.186 0.000 0.834 109 V CB 0.910 32.650 31.823 -0.138 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.893 125.209 120.400 -0.139 0.000 2.701 110 D HA -0.189 4.428 4.640 -0.039 0.000 0.235 110 D C 1.054 177.305 176.300 -0.082 0.000 1.155 110 D CA 0.950 54.902 54.000 -0.079 0.000 0.649 110 D CB -0.464 40.318 40.800 -0.030 0.000 1.050 110 D HN 0.816 nan 8.370 nan 0.000 0.425 111 K N -2.723 117.620 120.400 -0.095 0.000 3.547 111 K HA -0.260 4.037 4.320 -0.039 0.000 0.309 111 K C 0.573 177.097 176.600 -0.126 0.000 1.324 111 K CA 1.256 57.489 56.287 -0.090 0.000 0.988 111 K CB -1.328 31.133 32.500 -0.065 0.000 1.261 111 K HN 0.595 nan 8.250 nan 0.000 0.444 112 K N 2.460 122.757 120.400 -0.173 0.000 2.379 112 K HA 0.095 4.392 4.320 -0.039 0.000 0.284 112 K C -0.405 176.006 176.600 -0.314 0.000 1.044 112 K CA 0.199 56.325 56.287 -0.269 0.000 0.974 112 K CB 0.471 32.751 32.500 -0.367 0.000 0.962 112 K HN -0.016 nan 8.250 nan 0.000 0.474 113 K N 3.784 124.000 120.400 -0.306 0.000 2.211 113 K HA 0.161 4.458 4.320 -0.039 0.000 0.275 113 K C -0.823 175.577 176.600 -0.332 0.000 1.024 113 K CA -0.533 55.587 56.287 -0.279 0.000 0.887 113 K CB 0.805 33.131 32.500 -0.289 0.000 1.084 113 K HN 0.397 nan 8.250 nan 0.000 0.463 114 Y N 0.104 120.292 120.300 -0.186 0.000 2.334 114 Y HA 0.139 4.665 4.550 -0.039 0.000 0.325 114 Y C 1.482 177.363 175.900 -0.032 0.000 1.308 114 Y CA -0.104 57.944 58.100 -0.086 0.000 1.389 114 Y CB 0.967 39.420 38.460 -0.011 0.000 1.328 114 Y HN 0.724 nan 8.280 nan 0.000 0.532 115 A N 0.867 123.812 122.820 0.208 0.000 2.015 115 A HA 0.357 4.654 4.320 -0.039 0.000 0.219 115 A C 0.784 178.503 177.584 0.225 0.000 1.163 115 A CA 1.573 53.697 52.037 0.145 0.000 0.646 115 A CB -0.536 18.531 19.000 0.111 0.000 0.806 115 A HN 0.750 nan 8.150 nan 0.000 0.448 116 A N -1.726 121.280 122.820 0.309 0.000 2.564 116 A HA 0.663 4.960 4.320 -0.039 0.000 0.291 116 A C -1.061 176.782 177.584 0.433 0.000 1.102 116 A CA -0.216 52.072 52.037 0.419 0.000 0.660 116 A CB 0.704 19.997 19.000 0.490 0.000 1.283 116 A HN 0.217 nan 8.150 nan 0.000 0.430 117 E N 0.026 120.497 120.200 0.451 0.000 2.291 117 E HA 0.494 4.821 4.350 -0.039 0.000 0.276 117 E C -1.995 174.700 176.600 0.159 0.000 0.896 117 E CA -0.649 55.920 56.400 0.282 0.000 0.774 117 E CB 1.712 31.551 29.700 0.231 0.000 1.227 117 E HN 0.773 nan 8.360 nan 0.000 0.413 118 L N 4.750 125.996 121.223 0.039 0.000 2.292 118 L HA 0.401 4.718 4.340 -0.039 0.000 0.284 118 L C -1.410 175.362 176.870 -0.164 0.000 1.065 118 L CA 0.017 54.685 54.840 -0.287 0.000 0.806 118 L CB 0.793 42.693 42.059 -0.264 0.000 1.175 118 L HN 0.622 nan 8.230 nan 0.000 0.431 119 H N 5.593 124.491 119.070 -0.286 0.000 2.587 119 H HA 0.456 4.988 4.556 -0.040 0.000 0.325 119 H C -1.009 174.188 175.328 -0.219 0.000 1.012 119 H CA -0.852 55.081 56.048 -0.191 0.000 1.213 119 H CB 1.324 30.956 29.762 -0.218 0.000 1.431 119 H HN 0.502 nan 8.280 nan 0.000 0.492 120 L N 4.671 125.925 121.223 0.052 0.000 2.262 120 L HA 0.274 4.590 4.340 -0.039 0.000 0.288 120 L C -0.463 176.364 176.870 -0.072 0.000 1.035 120 L CA -0.664 54.182 54.840 0.010 0.000 0.820 120 L CB 1.123 43.237 42.059 0.092 0.000 1.204 120 L HN 0.362 nan 8.230 nan 0.000 0.424 121 V N 2.868 122.700 119.914 -0.138 0.000 2.394 121 V HA 0.402 4.499 4.120 -0.039 0.000 0.282 121 V C -0.550 175.447 176.094 -0.161 0.000 1.031 121 V CA -0.645 61.644 62.300 -0.019 0.000 0.881 121 V CB 1.058 32.983 31.823 0.170 0.000 0.982 121 V HN 0.643 nan 8.190 nan 0.000 0.451 122 H N 3.276 122.435 119.070 0.150 0.000 2.768 122 H HA 0.629 5.164 4.556 -0.036 0.000 0.371 122 H C -0.825 174.706 175.328 0.338 0.000 1.151 122 H CA -0.685 55.463 56.048 0.166 0.000 1.165 122 H CB 1.565 31.374 29.762 0.078 0.000 1.722 122 H HN 0.775 nan 8.280 nan 0.000 0.543 123 W N 1.122 122.636 121.300 0.358 0.000 2.689 123 W HA 0.441 5.077 4.660 -0.040 0.000 0.340 123 W C -0.634 175.895 176.519 0.018 0.000 1.060 123 W CA -0.915 56.566 57.345 0.227 0.000 1.218 123 W CB 0.896 30.475 29.460 0.198 0.000 1.410 123 W HN 0.455 nan 8.180 nan 0.000 0.528 124 N N 2.965 121.651 118.700 -0.023 0.000 2.431 124 N HA 0.012 4.729 4.740 -0.039 0.000 0.265 124 N C 0.560 175.953 175.510 -0.197 0.000 1.184 124 N CA 0.472 53.134 53.050 -0.645 0.000 0.943 124 N CB 0.894 39.017 38.487 -0.606 0.000 1.080 124 N HN 0.532 nan 8.380 nan 0.000 0.477 128 Y N 1.576 121.919 120.300 0.072 0.000 2.458 128 Y HA 0.378 4.904 4.550 -0.039 0.000 0.256 128 Y C 1.753 177.687 175.900 0.057 0.000 1.159 128 Y CA 0.414 58.542 58.100 0.047 0.000 1.261 128 Y CB 1.128 39.594 38.460 0.009 0.000 1.119 128 Y HN 0.452 nan 8.280 nan 0.000 0.524 129 G N 0.612 109.574 108.800 0.270 0.000 2.550 129 G HA2 -0.335 3.602 3.960 -0.039 0.000 0.233 129 G HA3 -0.335 3.602 3.960 -0.039 0.000 0.233 129 G C -0.016 174.846 174.900 -0.064 0.000 1.170 129 G CA 0.710 45.914 45.100 0.174 0.000 0.693 129 G HN 0.485 nan 8.290 nan 0.000 0.512 130 D N -1.916 118.250 120.400 -0.390 0.000 2.665 130 D HA 0.530 5.147 4.640 -0.039 0.000 0.287 130 D C 0.579 176.332 176.300 -0.912 0.000 1.266 130 D CA -0.259 53.145 54.000 -0.995 0.000 0.830 130 D CB -0.153 40.370 40.800 -0.462 0.000 1.356 130 D HN 0.283 nan 8.370 nan 0.000 0.437 131 F N 0.826 120.071 119.950 -1.175 0.000 2.126 131 F HA 0.071 4.578 4.527 -0.033 0.000 0.299 131 F C 2.175 177.799 175.800 -0.293 0.000 1.096 131 F CA 2.587 60.191 58.000 -0.659 0.000 1.255 131 F CB -0.343 38.377 39.000 -0.467 0.000 0.997 131 F HN 0.513 nan 8.300 nan 0.000 0.479 132 G N 0.043 108.803 108.800 -0.067 0.000 2.432 132 G HA2 -0.215 3.722 3.960 -0.039 0.000 0.219 132 G HA3 -0.215 3.722 3.960 -0.039 0.000 0.219 132 G C 1.761 176.570 174.900 -0.151 0.000 1.135 132 G CA 0.541 45.607 45.100 -0.057 0.000 0.767 132 G HN 0.206 nan 8.290 nan 0.000 0.550 133 K N 0.589 120.892 120.400 -0.162 0.000 2.228 133 K HA 0.176 4.473 4.320 -0.039 0.000 0.202 133 K C 2.838 179.300 176.600 -0.230 0.000 1.051 133 K CA 0.810 57.007 56.287 -0.151 0.000 0.960 133 K CB -0.166 32.288 32.500 -0.076 0.000 0.743 133 K HN 0.258 nan 8.250 nan 0.000 0.458 134 A N 1.404 124.092 122.820 -0.221 0.000 1.933 134 A HA -0.110 4.187 4.320 -0.039 0.000 0.218 134 A C 1.991 179.377 177.584 -0.329 0.000 1.175 134 A CA 1.626 53.541 52.037 -0.204 0.000 0.628 134 A CB -0.533 18.449 19.000 -0.030 0.000 0.814 134 A HN 0.158 nan 8.150 nan 0.000 0.444 135 V N -2.775 116.899 119.914 -0.399 0.000 3.602 135 V HA 0.088 4.185 4.120 -0.039 0.000 0.289 135 V C 0.952 176.914 176.094 -0.221 0.000 1.265 135 V CA 0.937 63.039 62.300 -0.329 0.000 1.202 135 V CB -0.921 30.678 31.823 -0.374 0.000 1.012 135 V HN 0.581 nan 8.190 nan 0.000 0.431 136 Q N 0.185 119.839 119.800 -0.244 0.000 2.219 136 Q HA 0.302 4.619 4.340 -0.039 0.000 0.209 136 Q C -0.187 175.666 176.000 -0.245 0.000 0.854 136 Q CA -0.023 55.660 55.803 -0.200 0.000 0.960 136 Q CB 0.567 29.201 28.738 -0.174 0.000 1.116 136 Q HN 0.659 nan 8.270 nan 0.000 0.500 137 Q N 0.279 119.891 119.800 -0.313 0.000 2.365 137 Q HA 0.245 4.562 4.340 -0.039 0.000 0.269 137 Q C -2.032 173.877 176.000 -0.152 0.000 1.061 137 Q CA -2.133 53.470 55.803 -0.333 0.000 0.816 137 Q CB 1.408 29.678 28.738 -0.779 0.000 1.325 137 Q HN -0.089 nan 8.270 nan 0.000 0.446 138 P HA -0.099 nan 4.420 nan 0.000 0.226 138 P C 0.038 177.360 177.300 0.036 0.000 1.153 138 P CA 1.109 64.204 63.100 -0.008 0.000 0.777 138 P CB 0.378 32.085 31.700 0.010 0.000 0.794 139 D N -1.457 118.993 120.400 0.083 0.000 2.696 139 D HA 0.152 4.768 4.640 -0.039 0.000 0.269 139 D C 1.504 177.980 176.300 0.293 0.000 1.319 139 D CA -0.507 53.605 54.000 0.187 0.000 0.826 139 D CB -0.854 40.078 40.800 0.221 0.000 1.086 139 D HN 0.004 nan 8.370 nan 0.000 0.481 140 G N 0.165 109.057 108.800 0.153 0.000 2.448 140 G HA2 0.140 4.077 3.960 -0.039 0.000 0.218 140 G HA3 0.140 4.077 3.960 -0.039 0.000 0.218 140 G C 0.592 175.642 174.900 0.250 0.000 1.135 140 G CA 0.309 45.511 45.100 0.171 0.000 0.784 140 G HN 0.299 nan 8.290 nan 0.000 0.543 141 L N -0.415 120.940 121.223 0.221 0.000 2.354 141 L HA 0.748 5.064 4.340 -0.039 0.000 0.264 141 L C -0.695 176.227 176.870 0.087 0.000 1.008 141 L CA -1.173 53.796 54.840 0.215 0.000 0.819 141 L CB 2.520 44.594 42.059 0.025 0.000 1.339 141 L HN 0.005 nan 8.230 nan 0.000 0.420 142 A N 1.888 124.704 122.820 -0.008 0.000 2.353 142 A HA 0.770 5.067 4.320 -0.039 0.000 0.299 142 A C -1.128 176.312 177.584 -0.240 0.000 1.089 142 A CA -0.462 51.352 52.037 -0.372 0.000 0.736 142 A CB 1.603 20.107 19.000 -0.826 0.000 1.195 142 A HN 0.340 nan 8.150 nan 0.000 0.447 143 V N 3.311 122.909 119.914 -0.528 0.000 2.384 143 V HA 0.380 4.477 4.120 -0.039 0.000 0.287 143 V C -0.510 175.383 176.094 -0.335 0.000 1.020 143 V CA -0.539 61.459 62.300 -0.504 0.000 0.850 143 V CB 1.382 32.528 31.823 -1.129 0.000 0.987 143 V HN 0.816 nan 8.190 nan 0.000 0.436 144 L N 5.278 126.474 121.223 -0.045 0.000 2.260 144 L HA 0.778 5.095 4.340 -0.039 0.000 0.289 144 L C 0.567 177.505 176.870 0.114 0.000 1.057 144 L CA 0.425 55.269 54.840 0.007 0.000 0.811 144 L CB 0.673 42.758 42.059 0.045 0.000 1.184 144 L HN 0.708 nan 8.230 nan 0.000 0.429 145 G N 6.320 115.218 108.800 0.164 0.000 2.379 145 G HA2 0.652 4.589 3.960 -0.039 0.000 0.327 145 G HA3 0.652 4.589 3.960 -0.039 0.000 0.327 145 G C -0.961 173.897 174.900 -0.070 0.000 1.145 145 G CA -0.460 44.767 45.100 0.212 0.000 0.905 145 G HN 0.602 nan 8.290 nan 0.000 0.466 146 I N 1.458 121.958 120.570 -0.117 0.000 2.499 146 I HA 0.304 4.451 4.170 -0.039 0.000 0.288 146 I C -0.862 175.144 176.117 -0.184 0.000 1.048 146 I CA -0.657 60.542 61.300 -0.169 0.000 1.062 146 I CB 2.139 40.113 38.000 -0.043 0.000 1.238 146 I HN 0.248 nan 8.210 nan 0.000 0.426 147 F N 5.829 125.737 119.950 -0.070 0.000 2.389 147 F HA 0.387 4.891 4.527 -0.039 0.000 0.337 147 F C -0.040 175.679 175.800 -0.135 0.000 1.112 147 F CA -0.391 57.470 58.000 -0.231 0.000 1.192 147 F CB 0.595 39.046 39.000 -0.914 0.000 1.185 147 F HN 0.142 nan 8.300 nan 0.000 0.552 148 L N 3.351 124.700 121.223 0.211 0.000 2.313 148 L HA 0.435 4.752 4.340 -0.039 0.000 0.283 148 L C -0.227 176.789 176.870 0.243 0.000 1.013 148 L CA -0.728 54.230 54.840 0.196 0.000 0.816 148 L CB 1.583 43.771 42.059 0.215 0.000 1.236 148 L HN 0.594 nan 8.230 nan 0.000 0.419 149 K N 1.942 122.468 120.400 0.211 0.000 2.281 149 K HA 0.808 5.105 4.320 -0.039 0.000 0.242 149 K C -1.154 175.504 176.600 0.096 0.000 0.971 149 K CA -0.906 55.510 56.287 0.215 0.000 0.834 149 K CB 1.972 34.626 32.500 0.256 0.000 1.181 149 K HN 0.172 nan 8.250 nan 0.000 0.435 150 V N 1.526 121.477 119.914 0.061 0.000 2.432 150 V HA 0.507 4.604 4.120 -0.039 0.000 0.275 150 V C 0.522 176.626 176.094 0.016 0.000 1.043 150 V CA 0.645 62.954 62.300 0.015 0.000 0.925 150 V CB 0.442 32.263 31.823 -0.004 0.000 0.985 150 V HN 1.114 nan 8.190 nan 0.000 0.466 151 G N 3.577 112.381 108.800 0.006 0.000 3.074 151 G HA2 0.253 4.190 3.960 -0.039 0.000 0.127 151 G HA3 0.253 4.190 3.960 -0.039 0.000 0.127 151 G C -0.092 174.808 174.900 0.000 0.000 1.216 151 G CA 0.266 45.371 45.100 0.008 0.000 1.390 151 G HN 0.835 nan 8.290 nan 0.000 0.676 152 S N 0.580 116.283 115.700 0.006 0.000 2.585 152 S HA 0.646 5.093 4.470 -0.039 0.000 0.273 152 S C 0.596 175.195 174.600 -0.000 0.000 1.339 152 S CA 0.481 58.682 58.200 0.003 0.000 1.028 152 S CB 1.284 64.488 63.200 0.008 0.000 0.906 152 S HN 1.824 nan 8.310 nan 0.000 0.528 153 A N 1.285 124.103 122.820 -0.004 0.000 2.445 153 A HA 0.414 4.711 4.320 -0.039 0.000 0.242 153 A C 0.318 177.909 177.584 0.012 0.000 1.075 153 A CA -0.368 51.666 52.037 -0.005 0.000 0.777 153 A CB -0.112 18.885 19.000 -0.005 0.000 1.013 153 A HN 0.808 nan 8.150 nan 0.000 0.493 154 K N 2.866 123.278 120.400 0.021 0.000 2.266 154 K HA 0.429 4.726 4.320 -0.039 0.000 0.274 154 K C -2.257 174.383 176.600 0.067 0.000 1.090 154 K CA -2.034 54.282 56.287 0.049 0.000 0.925 154 K CB 0.967 33.510 32.500 0.071 0.000 1.225 154 K HN 0.296 nan 8.250 nan 0.000 0.458 155 P HA -0.113 nan 4.420 nan 0.000 0.216 155 P C 0.827 178.192 177.300 0.107 0.000 1.150 155 P CA 1.123 64.263 63.100 0.067 0.000 0.837 155 P CB 0.302 32.029 31.700 0.045 0.000 0.786 156 G N -0.857 108.016 108.800 0.121 0.000 2.598 156 G HA2 -0.159 3.778 3.960 -0.039 0.000 0.215 156 G HA3 -0.159 3.778 3.960 -0.039 0.000 0.215 156 G C 1.275 176.384 174.900 0.349 0.000 1.131 156 G CA 0.082 45.283 45.100 0.169 0.000 0.785 156 G HN 0.222 nan 8.290 nan 0.000 0.539 157 L N -0.074 121.319 121.223 0.284 0.000 2.341 157 L HA 0.246 4.563 4.340 -0.039 0.000 0.214 157 L C 2.516 179.546 176.870 0.266 0.000 1.115 157 L CA 1.171 56.205 54.840 0.323 0.000 0.820 157 L CB -0.015 42.169 42.059 0.207 0.000 0.944 157 L HN 0.210 nan 8.230 nan 0.000 0.452 158 Q N 0.216 120.139 119.800 0.205 0.000 2.167 158 Q HA -0.240 4.077 4.340 -0.039 0.000 0.202 158 Q C 2.233 178.339 176.000 0.177 0.000 0.970 158 Q CA 1.770 57.657 55.803 0.140 0.000 0.855 158 Q CB -0.228 28.567 28.738 0.095 0.000 0.911 158 Q HN 0.492 nan 8.270 nan 0.000 0.438 159 K N -0.847 119.722 120.400 0.282 0.000 2.147 159 K HA -0.107 4.190 4.320 -0.039 0.000 0.205 159 K C 1.688 178.488 176.600 0.332 0.000 1.049 159 K CA 1.288 57.762 56.287 0.311 0.000 0.936 159 K CB 0.061 32.799 32.500 0.397 0.000 0.722 159 K HN 0.154 nan 8.250 nan 0.000 0.446 160 V N 0.625 120.695 119.914 0.261 0.000 2.307 160 V HA -0.216 3.881 4.120 -0.039 0.000 0.245 160 V C 2.331 178.340 176.094 -0.141 0.000 1.045 160 V CA 1.415 63.697 62.300 -0.031 0.000 1.024 160 V CB -0.184 31.664 31.823 0.041 0.000 0.651 160 V HN 0.130 nan 8.190 nan 0.000 0.449 161 V N 0.194 120.096 119.914 -0.019 0.000 2.332 161 V HA -0.277 3.820 4.120 -0.039 0.000 0.248 161 V C 2.213 178.257 176.094 -0.083 0.000 1.055 161 V CA 2.245 64.511 62.300 -0.056 0.000 1.038 161 V CB -0.640 31.177 31.823 -0.009 0.000 0.651 161 V HN 0.572 nan 8.190 nan 0.000 0.450 162 D N -0.799 119.591 120.400 -0.018 0.000 2.312 162 D HA -0.072 4.545 4.640 -0.039 0.000 0.211 162 D C 1.843 178.122 176.300 -0.035 0.000 0.964 162 D CA 0.820 54.812 54.000 -0.013 0.000 0.877 162 D CB 0.319 41.139 40.800 0.034 0.000 0.924 162 D HN 0.357 nan 8.370 nan 0.000 0.515 163 V N 0.578 120.452 119.914 -0.067 0.000 3.608 163 V HA 0.008 4.105 4.120 -0.039 0.000 0.269 163 V C 2.100 178.067 176.094 -0.212 0.000 1.245 163 V CA 0.292 62.531 62.300 -0.103 0.000 1.138 163 V CB -0.086 31.701 31.823 -0.060 0.000 0.841 163 V HN 0.140 nan 8.190 nan 0.000 0.451 164 L N -0.328 120.725 121.223 -0.283 0.000 2.131 164 L HA -0.154 4.163 4.340 -0.039 0.000 0.210 164 L C 2.144 178.893 176.870 -0.202 0.000 1.092 164 L CA 1.531 56.167 54.840 -0.340 0.000 0.759 164 L CB -0.680 41.143 42.059 -0.393 0.000 0.903 164 L HN 0.330 nan 8.230 nan 0.000 0.435 165 D N -0.307 120.011 120.400 -0.136 0.000 2.263 165 D HA -0.138 4.478 4.640 -0.039 0.000 0.208 165 D C 2.262 178.513 176.300 -0.081 0.000 0.971 165 D CA 1.559 55.506 54.000 -0.089 0.000 0.867 165 D CB 0.026 40.788 40.800 -0.062 0.000 0.929 165 D HN 0.380 nan 8.370 nan 0.000 0.492 166 S N -0.016 115.628 115.700 -0.094 0.000 2.558 166 S HA 0.011 4.457 4.470 -0.039 0.000 0.217 166 S C 1.282 175.832 174.600 -0.084 0.000 0.975 166 S CA -0.308 57.848 58.200 -0.074 0.000 0.912 166 S CB -0.424 62.740 63.200 -0.060 0.000 0.776 166 S HN 0.408 nan 8.310 nan 0.000 0.526 167 I N -2.315 118.187 120.570 -0.115 0.000 2.979 167 I HA 0.507 4.654 4.170 -0.039 0.000 0.337 167 I C 0.875 176.940 176.117 -0.088 0.000 1.453 167 I CA -0.732 60.505 61.300 -0.104 0.000 0.891 167 I CB 0.562 38.476 38.000 -0.143 0.000 1.887 167 I HN -0.062 nan 8.210 nan 0.000 0.546 168 K N 1.597 121.956 120.400 -0.069 0.000 2.148 168 K HA -0.018 4.278 4.320 -0.039 0.000 0.204 168 K C 0.599 177.184 176.600 -0.026 0.000 1.050 168 K CA 1.789 58.045 56.287 -0.052 0.000 0.942 168 K CB 0.144 32.620 32.500 -0.040 0.000 0.724 168 K HN 0.696 nan 8.250 nan 0.000 0.446 169 T N -1.372 113.169 114.554 -0.022 0.000 2.932 169 T HA 0.234 4.561 4.350 -0.039 0.000 0.289 169 T C -0.640 174.054 174.700 -0.010 0.000 1.039 169 T CA -1.078 61.017 62.100 -0.008 0.000 1.024 169 T CB 1.957 70.821 68.868 -0.006 0.000 1.090 169 T HN 0.064 nan 8.240 nan 0.000 0.496 170 K N 0.359 120.756 120.400 -0.006 0.000 2.504 170 K HA 0.256 4.553 4.320 -0.039 0.000 0.278 170 K C 1.396 177.979 176.600 -0.028 0.000 1.025 170 K CA 1.421 57.694 56.287 -0.024 0.000 1.093 170 K CB -0.760 31.717 32.500 -0.038 0.000 0.873 170 K HN 1.146 nan 8.250 nan 0.000 0.483 171 G N 3.188 111.971 108.800 -0.029 0.000 2.194 171 G HA2 -0.247 3.690 3.960 -0.039 0.000 0.236 171 G HA3 -0.247 3.690 3.960 -0.039 0.000 0.236 171 G C -0.217 174.668 174.900 -0.025 0.000 0.987 171 G CA 0.007 45.092 45.100 -0.026 0.000 0.635 171 G HN 0.598 nan 8.290 nan 0.000 0.520 172 K N 1.273 121.656 120.400 -0.028 0.000 2.270 172 K HA 0.543 4.840 4.320 -0.039 0.000 0.276 172 K C 0.410 176.985 176.600 -0.042 0.000 1.023 172 K CA 0.603 56.870 56.287 -0.034 0.000 0.955 172 K CB 1.226 33.703 32.500 -0.038 0.000 0.975 172 K HN 0.547 nan 8.250 nan 0.000 0.471 173 S N 0.132 115.807 115.700 -0.043 0.000 2.627 173 S HA 0.847 5.294 4.470 -0.039 0.000 0.283 173 S C -1.256 173.315 174.600 -0.048 0.000 1.127 173 S CA -1.011 57.158 58.200 -0.052 0.000 0.863 173 S CB 2.169 65.344 63.200 -0.041 0.000 1.121 173 S HN 0.655 nan 8.310 nan 0.000 0.479 174 A N 0.630 123.419 122.820 -0.052 0.000 2.572 174 A HA 0.649 4.946 4.320 -0.039 0.000 0.295 174 A C -0.959 176.636 177.584 0.018 0.000 1.072 174 A CA -0.689 51.335 52.037 -0.023 0.000 0.691 174 A CB 1.240 20.221 19.000 -0.032 0.000 1.291 174 A HN 0.926 nan 8.150 nan 0.000 0.404 175 D N 0.246 120.669 120.400 0.037 0.000 2.488 175 D HA 0.136 4.753 4.640 -0.039 0.000 0.238 175 D C -1.226 175.170 176.300 0.161 0.000 1.138 175 D CA 0.982 55.016 54.000 0.058 0.000 0.873 175 D CB 0.284 41.102 40.800 0.029 0.000 1.183 175 D HN 0.357 nan 8.370 nan 0.000 0.458 176 F N 3.195 123.091 119.950 -0.089 0.000 2.664 176 F HA 0.101 4.612 4.527 -0.027 0.000 0.353 176 F C -0.148 175.610 175.800 -0.070 0.000 1.498 176 F CA -0.493 57.452 58.000 -0.091 0.000 1.109 176 F CB 0.312 39.219 39.000 -0.156 0.000 1.728 176 F HN 0.146 nan 8.300 nan 0.000 0.580 177 T N -1.670 112.793 114.554 -0.153 0.000 2.849 177 T HA 0.283 4.609 4.350 -0.039 0.000 0.284 177 T C 0.535 175.131 174.700 -0.174 0.000 1.004 177 T CA -0.013 62.007 62.100 -0.134 0.000 1.021 177 T CB 0.895 69.721 68.868 -0.070 0.000 1.013 177 T HN 0.497 nan 8.240 nan 0.000 0.527 178 N N -1.275 117.373 118.700 -0.086 0.000 2.747 178 N HA -0.183 4.534 4.740 -0.039 0.000 0.249 178 N C -1.026 174.453 175.510 -0.052 0.000 1.107 178 N CA 0.437 53.454 53.050 -0.055 0.000 0.707 178 N CB -1.751 36.699 38.487 -0.061 0.000 1.054 178 N HN 0.643 nan 8.380 nan 0.000 0.555 179 F N 1.447 121.287 119.950 -0.184 0.000 2.408 179 F HA 0.379 4.888 4.527 -0.030 0.000 0.344 179 F C 0.126 176.001 175.800 0.125 0.000 1.112 179 F CA -1.092 56.851 58.000 -0.094 0.000 1.096 179 F CB 0.902 39.815 39.000 -0.146 0.000 1.129 179 F HN -0.044 nan 8.300 nan 0.000 0.486 180 D N 8.387 128.314 120.400 -0.788 0.000 2.412 180 D HA 0.287 4.904 4.640 -0.039 0.000 0.224 180 D C -1.839 174.146 176.300 -0.524 0.000 1.093 180 D CA -2.549 51.197 54.000 -0.424 0.000 0.850 180 D CB 1.637 42.274 40.800 -0.272 0.000 1.046 180 D HN 0.291 nan 8.370 nan 0.000 0.507 181 P HA -0.040 nan 4.420 nan 0.000 0.233 181 P C 0.996 178.359 177.300 0.104 0.000 1.167 181 P CA 0.289 63.468 63.100 0.132 0.000 0.770 181 P CB 0.415 32.196 31.700 0.135 0.000 0.837 182 R N -0.095 120.466 120.500 0.102 0.000 2.193 182 R HA -0.018 4.299 4.340 -0.039 0.000 0.229 182 R C 2.351 178.666 176.300 0.025 0.000 1.110 182 R CA 1.262 57.418 56.100 0.094 0.000 0.988 182 R CB -0.958 29.378 30.300 0.059 0.000 0.871 182 R HN 0.236 nan 8.270 nan 0.000 0.458 183 G N 0.162 108.947 108.800 -0.025 0.000 2.848 183 G HA2 -0.054 3.883 3.960 -0.039 0.000 0.208 183 G HA3 -0.054 3.883 3.960 -0.039 0.000 0.208 183 G C 1.076 176.019 174.900 0.071 0.000 1.152 183 G CA -0.002 45.098 45.100 0.001 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N 0.011 121.283 121.223 0.082 0.000 2.640 184 L HA 0.396 4.713 4.340 -0.039 0.000 0.230 184 L C 0.341 177.245 176.870 0.057 0.000 1.123 184 L CA -0.127 54.771 54.840 0.097 0.000 0.900 184 L CB 0.147 42.239 42.059 0.055 0.000 1.146 184 L HN 0.063 nan 8.230 nan 0.000 0.484 185 L N 1.199 122.444 121.223 0.037 0.000 2.343 185 L HA 0.437 4.753 4.340 -0.039 0.000 0.275 185 L C -1.944 174.929 176.870 0.005 0.000 1.056 185 L CA -1.864 52.983 54.840 0.011 0.000 0.804 185 L CB 0.792 42.843 42.059 -0.014 0.000 1.203 185 L HN -0.162 nan 8.230 nan 0.000 0.440 186 P HA 0.162 nan 4.420 nan 0.000 0.279 186 P C -0.059 177.225 177.300 -0.026 0.000 1.282 186 P CA -0.431 62.663 63.100 -0.009 0.000 0.788 186 P CB 1.043 32.735 31.700 -0.013 0.000 1.139 187 E N -0.651 119.531 120.200 -0.029 0.000 2.047 187 E HA -0.064 4.262 4.350 -0.039 0.000 0.191 187 E C 0.885 177.453 176.600 -0.054 0.000 0.987 187 E CA 1.024 57.401 56.400 -0.038 0.000 0.799 187 E CB -0.191 29.488 29.700 -0.035 0.000 0.752 187 E HN 0.327 nan 8.360 nan 0.000 0.449 188 S N -0.145 115.513 115.700 -0.069 0.000 2.554 188 S HA 0.231 4.678 4.470 -0.039 0.000 0.278 188 S C 0.424 174.971 174.600 -0.089 0.000 1.242 188 S CA -0.548 57.596 58.200 -0.093 0.000 1.051 188 S CB 0.679 63.794 63.200 -0.141 0.000 0.986 188 S HN 0.148 nan 8.310 nan 0.000 0.502 189 L N 2.733 123.913 121.223 -0.071 0.000 2.741 189 L HA 0.290 4.607 4.340 -0.039 0.000 0.237 189 L C -0.172 176.712 176.870 0.023 0.000 1.178 189 L CA -0.290 54.534 54.840 -0.027 0.000 0.973 189 L CB -0.097 41.950 42.059 -0.019 0.000 1.255 189 L HN 0.542 nan 8.230 nan 0.000 0.498 190 D N 1.335 121.659 120.400 -0.127 0.000 2.488 190 D HA 0.144 4.760 4.640 -0.039 0.000 0.238 190 D C -0.425 175.747 176.300 -0.214 0.000 1.138 190 D CA 0.847 54.690 54.000 -0.261 0.000 0.873 190 D CB 0.511 40.892 40.800 -0.698 0.000 1.183 190 D HN 0.141 nan 8.370 nan 0.000 0.458 191 Y N -1.066 119.152 120.300 -0.137 0.000 2.625 191 Y HA 0.621 5.148 4.550 -0.038 0.000 0.338 191 Y C -1.408 174.459 175.900 -0.056 0.000 1.123 191 Y CA -1.484 56.541 58.100 -0.125 0.000 1.046 191 Y CB 0.992 39.437 38.460 -0.026 0.000 1.299 191 Y HN 0.223 nan 8.280 nan 0.000 0.464 192 W N 0.996 122.554 121.300 0.429 0.000 2.570 192 W HA 0.634 5.270 4.660 -0.040 0.000 0.337 192 W C -0.649 176.123 176.519 0.421 0.000 1.067 192 W CA -0.723 56.823 57.345 0.336 0.000 1.229 192 W CB 2.272 31.897 29.460 0.275 0.000 1.355 192 W HN 0.725 nan 8.180 nan 0.000 0.555 193 T N 2.418 117.328 114.554 0.594 0.000 2.916 193 T HA 0.668 4.995 4.350 -0.039 0.000 0.305 193 T C -1.699 173.265 174.700 0.441 0.000 1.119 193 T CA -0.229 62.141 62.100 0.449 0.000 1.008 193 T CB 1.436 70.518 68.868 0.357 0.000 1.129 193 T HN 0.326 nan 8.240 nan 0.000 0.480 194 Y N 1.688 122.129 120.300 0.235 0.000 2.641 194 Y HA 0.759 5.286 4.550 -0.039 0.000 0.333 194 Y C -3.279 172.755 175.900 0.224 0.000 1.174 194 Y CA -2.545 55.672 58.100 0.195 0.000 1.057 194 Y CB 0.623 39.184 38.460 0.167 0.000 1.322 194 Y HN 0.398 nan 8.280 nan 0.000 0.457 195 P HA 0.518 nan 4.420 nan 0.000 0.287 195 P C -0.432 176.953 177.300 0.143 0.000 1.281 195 P CA 0.405 63.540 63.100 0.059 0.000 0.781 195 P CB 1.820 33.589 31.700 0.115 0.000 0.903 196 G N 1.676 110.557 108.800 0.134 0.000 3.003 196 G HA2 0.647 4.584 3.960 -0.039 0.000 0.243 196 G HA3 0.647 4.584 3.960 -0.039 0.000 0.243 196 G C -1.058 174.017 174.900 0.292 0.000 1.176 196 G CA -0.396 44.901 45.100 0.328 0.000 0.812 196 G HN 0.640 nan 8.290 nan 0.000 0.584 197 S N -1.332 114.615 115.700 0.412 0.000 2.661 197 S HA 0.706 5.153 4.470 -0.039 0.000 0.285 197 S C -0.373 174.451 174.600 0.374 0.000 1.138 197 S CA -0.759 57.608 58.200 0.278 0.000 0.855 197 S CB 1.094 64.403 63.200 0.181 0.000 1.136 197 S HN 0.679 nan 8.310 nan 0.000 0.484 198 L N 1.602 122.944 121.223 0.198 0.000 2.529 198 L HA 0.160 4.477 4.340 -0.039 0.000 0.287 198 L C 1.791 178.777 176.870 0.194 0.000 1.241 198 L CA 0.285 55.242 54.840 0.196 0.000 0.857 198 L CB 0.194 42.282 42.059 0.048 0.000 1.113 198 L HN 1.090 nan 8.230 nan 0.000 0.504 199 T N -3.394 111.311 114.554 0.252 0.000 3.086 199 T HA 0.079 4.406 4.350 -0.039 0.000 0.250 199 T C 0.553 175.330 174.700 0.128 0.000 1.074 199 T CA 0.158 62.379 62.100 0.201 0.000 0.988 199 T CB -0.204 68.787 68.868 0.205 0.000 0.988 199 T HN 0.751 nan 8.240 nan 0.000 0.530 200 T N -1.050 113.433 114.554 -0.118 0.000 2.930 200 T HA 0.643 4.970 4.350 -0.039 0.000 0.290 200 T C -3.350 170.690 174.700 -1.100 0.000 1.052 200 T CA -2.534 59.138 62.100 -0.712 0.000 1.017 200 T CB 1.566 70.090 68.868 -0.572 0.000 1.137 200 T HN -0.230 nan 8.240 nan 0.000 0.511 201 P HA 0.105 nan 4.420 nan 0.000 0.263 201 P C -1.780 174.806 177.300 -1.191 0.000 1.175 201 P CA -0.856 61.023 63.100 -2.034 0.000 0.761 201 P CB 0.069 29.793 31.700 -3.293 0.000 0.794 202 P HA 0.120 nan 4.420 nan 0.000 0.257 202 P C 0.145 177.213 177.300 -0.387 0.000 1.325 202 P CA 0.118 62.820 63.100 -0.664 0.000 0.850 202 P CB -0.008 31.600 31.700 -0.153 0.000 1.324 203 L N -2.591 118.408 121.223 -0.373 0.000 4.040 203 L HA -0.204 4.113 4.340 -0.039 0.000 0.410 203 L C 0.282 177.127 176.870 -0.043 0.000 1.187 203 L CA 0.103 54.841 54.840 -0.171 0.000 0.956 203 L CB -2.216 39.762 42.059 -0.136 0.000 2.022 203 L HN 0.093 nan 8.230 nan 0.000 0.897 204 L N 0.440 121.636 121.223 -0.045 0.000 2.456 204 L HA 0.147 4.464 4.340 -0.039 0.000 0.272 204 L C 1.230 178.108 176.870 0.013 0.000 1.189 204 L CA 0.370 55.200 54.840 -0.017 0.000 0.846 204 L CB 0.450 42.484 42.059 -0.043 0.000 1.111 204 L HN 0.162 nan 8.230 nan 0.000 0.475 208 T N 4.120 118.514 114.554 -0.267 0.000 2.723 208 T HA 0.304 4.631 4.350 -0.039 0.000 0.297 208 T C -0.389 174.058 174.700 -0.422 0.000 0.925 208 T CA 0.165 62.102 62.100 -0.271 0.000 1.030 208 T CB 0.109 68.829 68.868 -0.247 0.000 0.905 208 T HN 0.498 nan 8.240 nan 0.000 0.502 209 W N 3.669 124.744 121.300 -0.374 0.000 2.272 209 W HA 0.536 5.171 4.660 -0.043 0.000 0.318 209 W C 0.056 176.441 176.519 -0.224 0.000 1.255 209 W CA -0.731 56.401 57.345 -0.356 0.000 1.200 209 W CB 0.516 29.604 29.460 -0.620 0.000 1.170 209 W HN 0.457 nan 8.180 nan 0.000 0.549 210 I N 4.593 125.191 120.570 0.047 0.000 2.448 210 I HA 0.213 4.360 4.170 -0.039 0.000 0.281 210 I C -0.866 175.319 176.117 0.114 0.000 1.027 210 I CA -0.883 60.419 61.300 0.005 0.000 1.111 210 I CB 1.025 38.848 38.000 -0.294 0.000 1.236 210 I HN -0.088 nan 8.210 nan 0.000 0.452 211 V N 6.974 127.034 119.914 0.244 0.000 2.357 211 V HA 0.378 4.475 4.120 -0.039 0.000 0.284 211 V C 0.348 176.589 176.094 0.245 0.000 1.018 211 V CA -0.601 61.809 62.300 0.183 0.000 0.841 211 V CB 1.701 33.613 31.823 0.147 0.000 0.991 211 V HN 0.503 nan 8.190 nan 0.000 0.437 212 L N 4.216 125.480 121.223 0.069 0.000 2.426 212 L HA 0.253 4.570 4.340 -0.039 0.000 0.271 212 L C 1.666 178.580 176.870 0.074 0.000 1.169 212 L CA 0.003 54.865 54.840 0.037 0.000 0.836 212 L CB 0.594 42.640 42.059 -0.021 0.000 1.112 212 L HN 0.713 nan 8.230 nan 0.000 0.465 213 K N 2.209 122.493 120.400 -0.192 0.000 2.103 213 K HA -0.086 4.211 4.320 -0.039 0.000 0.204 213 K C 0.713 177.318 176.600 0.009 0.000 1.052 213 K CA 0.909 57.044 56.287 -0.254 0.000 0.945 213 K CB 0.223 32.203 32.500 -0.866 0.000 0.722 213 K HN 0.600 nan 8.250 nan 0.000 0.443 214 E N 2.341 122.499 120.200 -0.070 0.000 2.180 214 E HA 0.134 4.460 4.350 -0.039 0.000 0.283 214 E C -2.360 174.263 176.600 0.038 0.000 1.061 214 E CA -2.707 53.683 56.400 -0.016 0.000 0.861 214 E CB 0.919 30.580 29.700 -0.065 0.000 1.056 214 E HN 0.136 nan 8.360 nan 0.000 0.407 215 P HA 0.114 nan 4.420 nan 0.000 0.274 215 P C -0.172 177.158 177.300 0.051 0.000 1.246 215 P CA -0.161 62.963 63.100 0.039 0.000 0.795 215 P CB 0.591 32.295 31.700 0.006 0.000 1.006 216 I N -2.288 118.319 120.570 0.062 0.000 2.664 216 I HA 0.498 4.645 4.170 -0.039 0.000 0.308 216 I C -0.194 175.970 176.117 0.077 0.000 0.984 216 I CA -0.595 60.745 61.300 0.067 0.000 1.213 216 I CB 1.268 39.315 38.000 0.079 0.000 1.379 216 I HN 0.049 nan 8.210 nan 0.000 0.501 217 S N 3.684 119.421 115.700 0.062 0.000 2.489 217 S HA 0.635 5.081 4.470 -0.039 0.000 0.291 217 S C -0.185 174.435 174.600 0.033 0.000 1.151 217 S CA -0.692 57.539 58.200 0.052 0.000 1.082 217 S CB 1.605 64.830 63.200 0.040 0.000 1.019 217 S HN 0.656 nan 8.310 nan 0.000 0.492 218 V N 0.760 120.679 119.914 0.009 0.000 3.001 218 V HA 0.894 4.991 4.120 -0.039 0.000 0.314 218 V C 0.068 176.128 176.094 -0.057 0.000 1.099 218 V CA -1.076 61.201 62.300 -0.039 0.000 0.989 218 V CB 1.648 33.408 31.823 -0.105 0.000 1.040 218 V HN 0.849 nan 8.190 nan 0.000 0.434 219 S N 1.076 116.731 115.700 -0.075 0.000 2.632 219 S HA 0.315 4.762 4.470 -0.039 0.000 0.267 219 S C 1.331 175.871 174.600 -0.099 0.000 1.276 219 S CA 0.386 58.546 58.200 -0.067 0.000 0.998 219 S CB 1.209 64.377 63.200 -0.053 0.000 0.953 219 S HN 1.341 nan 8.310 nan 0.000 0.547 220 S N 0.724 116.381 115.700 -0.071 0.000 2.374 220 S HA -0.188 4.259 4.470 -0.039 0.000 0.227 220 S C 1.611 176.152 174.600 -0.098 0.000 1.037 220 S CA 1.987 60.142 58.200 -0.075 0.000 1.024 220 S CB -0.850 62.324 63.200 -0.043 0.000 0.861 220 S HN 0.809 nan 8.310 nan 0.000 0.456 221 E N 0.909 121.058 120.200 -0.085 0.000 2.110 221 E HA -0.106 4.221 4.350 -0.039 0.000 0.193 221 E C 2.353 178.874 176.600 -0.132 0.000 0.988 221 E CA 1.177 57.525 56.400 -0.086 0.000 0.804 221 E CB -0.203 29.462 29.700 -0.059 0.000 0.745 221 E HN 0.623 nan 8.360 nan 0.000 0.458 222 Q N -0.162 119.535 119.800 -0.172 0.000 2.046 222 Q HA -0.088 4.228 4.340 -0.039 0.000 0.200 222 Q C 2.320 178.037 176.000 -0.472 0.000 0.975 222 Q CA 1.324 56.971 55.803 -0.260 0.000 0.836 222 Q CB -0.159 28.430 28.738 -0.249 0.000 0.896 222 Q HN 0.213 nan 8.270 nan 0.000 0.428 223 V N 0.731 120.344 119.914 -0.501 0.000 2.667 223 V HA -0.163 3.934 4.120 -0.039 0.000 0.252 223 V C 1.917 177.790 176.094 -0.369 0.000 1.065 223 V CA 1.033 62.923 62.300 -0.683 0.000 1.083 223 V CB -0.195 31.352 31.823 -0.460 0.000 0.692 223 V HN 0.323 nan 8.190 nan 0.000 0.468 224 L N -0.270 120.832 121.223 -0.203 0.000 2.127 224 L HA -0.221 4.096 4.340 -0.039 0.000 0.211 224 L C 2.584 179.402 176.870 -0.086 0.000 1.089 224 L CA 1.954 56.735 54.840 -0.098 0.000 0.757 224 L CB -0.508 41.514 42.059 -0.062 0.000 0.899 224 L HN 0.271 nan 8.230 nan 0.000 0.434 225 K N -1.007 119.322 120.400 -0.118 0.000 2.148 225 K HA -0.113 4.184 4.320 -0.039 0.000 0.204 225 K C 2.016 178.597 176.600 -0.031 0.000 1.050 225 K CA 0.946 57.191 56.287 -0.070 0.000 0.942 225 K CB -0.079 32.376 32.500 -0.075 0.000 0.724 225 K HN 0.062 nan 8.250 nan 0.000 0.446 226 F N 1.464 121.170 119.950 -0.406 0.000 2.161 226 F HA -0.138 4.373 4.527 -0.026 0.000 0.300 226 F C 1.881 177.478 175.800 -0.339 0.000 1.089 226 F CA 1.242 58.837 58.000 -0.676 0.000 1.282 226 F CB -0.532 37.623 39.000 -1.408 0.000 1.010 226 F HN -0.045 nan 8.300 nan 0.000 0.485 227 R N 0.091 120.624 120.500 0.054 0.000 2.323 227 R HA -0.044 4.273 4.340 -0.039 0.000 0.198 227 R C 1.549 177.929 176.300 0.134 0.000 0.988 227 R CA 0.419 56.658 56.100 0.231 0.000 1.041 227 R CB -0.177 30.237 30.300 0.190 0.000 0.926 227 R HN 0.277 nan 8.270 nan 0.000 0.476 228 K N 0.272 120.708 120.400 0.059 0.000 2.393 228 K HA 0.133 4.430 4.320 -0.039 0.000 0.193 228 K C 0.439 177.050 176.600 0.018 0.000 1.026 228 K CA 0.004 56.308 56.287 0.029 0.000 1.064 228 K CB 0.318 32.816 32.500 -0.003 0.000 0.833 228 K HN 0.059 nan 8.250 nan 0.000 0.521 229 L N 1.323 122.567 121.223 0.036 0.000 2.473 229 L HA -0.008 4.309 4.340 -0.039 0.000 0.265 229 L C 0.162 177.029 176.870 -0.005 0.000 1.243 229 L CA 0.276 55.130 54.840 0.024 0.000 0.822 229 L CB 0.220 42.338 42.059 0.099 0.000 1.101 229 L HN 0.169 nan 8.230 nan 0.000 0.507 230 N N -0.485 118.202 118.700 -0.021 0.000 2.284 230 N HA 0.252 4.968 4.740 -0.039 0.000 0.300 230 N C -0.081 175.422 175.510 -0.012 0.000 1.047 230 N CA -0.687 52.348 53.050 -0.025 0.000 0.821 230 N CB 1.659 40.157 38.487 0.019 0.000 1.337 230 N HN 0.351 nan 8.380 nan 0.000 0.482 231 F N 0.583 120.556 119.950 0.037 0.000 2.259 231 F HA -0.038 4.443 4.527 -0.077 0.000 0.298 231 F C 1.637 177.409 175.800 -0.046 0.000 1.088 231 F CA 0.314 58.307 58.000 -0.012 0.000 1.358 231 F CB -0.222 38.778 39.000 0.000 0.000 1.040 231 F HN 0.485 nan 8.300 nan 0.000 0.505 232 N N 0.606 119.404 118.700 0.164 0.000 2.408 232 N HA 0.211 4.928 4.740 -0.039 0.000 0.260 232 N C 0.509 176.040 175.510 0.034 0.000 1.242 232 N CA 0.133 53.229 53.050 0.077 0.000 0.959 232 N CB 0.751 39.279 38.487 0.070 0.000 1.201 232 N HN 0.080 nan 8.380 nan 0.000 0.511 233 G N -0.720 108.086 108.800 0.010 0.000 2.537 233 G HA2 0.083 4.020 3.960 -0.039 0.000 0.273 233 G HA3 0.083 4.020 3.960 -0.039 0.000 0.273 233 G C -0.297 174.604 174.900 0.002 0.000 1.189 233 G CA -0.528 44.571 45.100 -0.002 0.000 0.881 233 G HN 0.749 nan 8.290 nan 0.000 0.535 234 E N -0.546 119.651 120.200 -0.004 0.000 2.502 234 E HA 0.255 4.582 4.350 -0.039 0.000 0.261 234 E C 1.468 178.066 176.600 -0.002 0.000 0.974 234 E CA 1.090 57.488 56.400 -0.004 0.000 0.936 234 E CB -0.001 29.694 29.700 -0.008 0.000 0.926 234 E HN 1.041 nan 8.360 nan 0.000 0.459 235 G N 3.430 112.230 108.800 0.000 0.000 2.205 235 G HA2 -0.310 3.627 3.960 -0.039 0.000 0.261 235 G HA3 -0.310 3.627 3.960 -0.039 0.000 0.261 235 G C 0.053 174.955 174.900 0.003 0.000 0.980 235 G CA 0.609 45.709 45.100 0.001 0.000 0.632 235 G HN 0.605 nan 8.290 nan 0.000 0.533 236 E N 0.818 121.022 120.200 0.007 0.000 2.254 236 E HA 0.494 4.821 4.350 -0.039 0.000 0.261 236 E C -2.387 174.224 176.600 0.019 0.000 1.051 236 E CA -2.020 54.387 56.400 0.010 0.000 0.902 236 E CB 0.759 30.465 29.700 0.011 0.000 1.168 236 E HN 0.127 nan 8.360 nan 0.000 0.423 237 P HA -0.015 nan 4.420 nan 0.000 0.268 237 P C -0.890 176.436 177.300 0.044 0.000 1.205 237 P CA 0.117 63.235 63.100 0.030 0.000 0.771 237 P CB 0.426 32.144 31.700 0.030 0.000 0.858 238 E N 2.369 122.596 120.200 0.045 0.000 2.290 238 E HA 0.097 4.424 4.350 -0.039 0.000 0.277 238 E C -0.801 175.847 176.600 0.080 0.000 1.035 238 E CA -0.339 56.095 56.400 0.056 0.000 0.873 238 E CB 0.392 30.118 29.700 0.043 0.000 1.029 238 E HN 0.363 nan 8.360 nan 0.000 0.419 239 E N 4.635 124.902 120.200 0.113 0.000 2.255 239 E HA 0.269 4.595 4.350 -0.039 0.000 0.256 239 E C -0.705 175.993 176.600 0.162 0.000 0.887 239 E CA -0.456 56.047 56.400 0.171 0.000 0.782 239 E CB 1.416 31.257 29.700 0.236 0.000 1.214 239 E HN 0.444 nan 8.360 nan 0.000 0.417 240 L N 2.836 124.125 121.223 0.110 0.000 2.485 240 L HA 0.121 4.438 4.340 -0.039 0.000 0.275 240 L C 0.540 177.302 176.870 -0.179 0.000 1.207 240 L CA 0.139 54.992 54.840 0.021 0.000 0.855 240 L CB 0.364 42.462 42.059 0.066 0.000 1.114 240 L HN 0.590 nan 8.230 nan 0.000 0.485 241 M N 6.067 125.415 119.600 -0.419 0.000 2.557 241 M HA 0.349 4.805 4.480 -0.039 0.000 0.328 241 M C -0.865 175.214 176.300 -0.368 0.000 1.423 241 M CA -0.327 54.324 55.300 -1.082 0.000 1.418 241 M CB -0.097 32.098 32.600 -0.675 0.000 1.381 241 M HN 0.445 nan 8.290 nan 0.000 0.467 242 V N 1.157 120.879 119.914 -0.321 0.000 3.087 242 V HA 0.549 4.645 4.120 -0.039 0.000 0.306 242 V C -0.506 175.589 176.094 0.002 0.000 1.187 242 V CA -0.941 61.334 62.300 -0.042 0.000 0.999 242 V CB 1.962 33.891 31.823 0.175 0.000 1.049 242 V HN 0.763 nan 8.190 nan 0.000 0.431 243 D N 2.266 122.693 120.400 0.045 0.000 2.699 243 D HA -0.149 4.468 4.640 -0.039 0.000 0.239 243 D C 0.233 176.381 176.300 -0.252 0.000 1.136 243 D CA 1.365 55.443 54.000 0.130 0.000 0.668 243 D CB -0.864 40.016 40.800 0.132 0.000 1.060 243 D HN 1.081 nan 8.370 nan 0.000 0.429 244 N N 0.392 118.849 118.700 -0.405 0.000 2.994 244 N HA 0.068 4.785 4.740 -0.039 0.000 0.306 244 N C -0.122 175.049 175.510 -0.566 0.000 1.348 244 N CA -0.579 51.805 53.050 -1.109 0.000 1.109 244 N CB -0.418 37.621 38.487 -0.748 0.000 1.415 244 N HN 0.418 nan 8.380 nan 0.000 0.529 245 W N -0.448 120.694 121.300 -0.263 0.000 2.736 245 W HA 0.537 5.172 4.660 -0.040 0.000 0.335 245 W C -0.453 176.203 176.519 0.229 0.000 1.059 245 W CA -1.104 56.286 57.345 0.076 0.000 1.226 245 W CB 0.709 30.207 29.460 0.063 0.000 1.416 245 W HN -0.127 nan 8.180 nan 0.000 0.505 246 R N 3.966 124.700 120.500 0.390 0.000 2.357 246 R HA 0.375 4.692 4.340 -0.039 0.000 0.296 246 R C -2.097 174.344 176.300 0.234 0.000 1.052 246 R CA -1.427 54.781 56.100 0.180 0.000 0.988 246 R CB 1.169 31.602 30.300 0.221 0.000 1.025 246 R HN 0.156 nan 8.270 nan 0.000 0.469 247 P HA 0.070 nan 4.420 nan 0.000 0.274 247 P C -0.995 176.351 177.300 0.077 0.000 1.256 247 P CA -0.346 62.891 63.100 0.229 0.000 0.795 247 P CB 0.530 32.298 31.700 0.115 0.000 1.038 248 A N 1.829 124.683 122.820 0.056 0.000 2.531 248 A HA 0.113 4.409 4.320 -0.039 0.000 0.236 248 A C 0.416 177.977 177.584 -0.038 0.000 1.062 248 A CA 0.310 52.329 52.037 -0.030 0.000 0.760 248 A CB -0.491 18.488 19.000 -0.035 0.000 0.995 248 A HN 0.429 nan 8.150 nan 0.000 0.501 249 Q N 0.875 120.640 119.800 -0.057 0.000 2.297 249 Q HA 0.495 4.812 4.340 -0.039 0.000 0.269 249 Q C -2.539 173.433 176.000 -0.046 0.000 1.051 249 Q CA -2.071 53.707 55.803 -0.042 0.000 0.869 249 Q CB 0.441 29.168 28.738 -0.019 0.000 1.346 249 Q HN 0.491 nan 8.270 nan 0.000 0.457 250 P HA -0.002 nan 4.420 nan 0.000 0.268 250 P C 0.544 177.826 177.300 -0.031 0.000 1.204 250 P CA -0.155 62.925 63.100 -0.033 0.000 0.768 250 P CB 0.500 32.186 31.700 -0.024 0.000 0.842 251 L N 3.694 124.889 121.223 -0.047 0.000 2.141 251 L HA -0.109 4.207 4.340 -0.039 0.000 0.209 251 L C 1.131 177.996 176.870 -0.008 0.000 1.094 251 L CA 1.566 56.376 54.840 -0.050 0.000 0.763 251 L CB -0.836 41.180 42.059 -0.072 0.000 0.908 251 L HN 0.441 nan 8.230 nan 0.000 0.437 252 K N -0.822 119.575 120.400 -0.005 0.000 1.939 252 K HA -0.391 3.906 4.320 -0.039 0.000 0.165 252 K C 0.560 177.170 176.600 0.017 0.000 1.508 252 K CA 1.787 58.080 56.287 0.009 0.000 0.525 252 K CB -1.291 31.221 32.500 0.021 0.000 0.615 252 K HN 0.444 nan 8.250 nan 0.000 0.888 253 N N 2.116 120.834 118.700 0.029 0.000 3.298 253 N HA 0.062 4.779 4.740 -0.039 0.000 0.292 253 N C -1.012 174.528 175.510 0.050 0.000 1.271 253 N CA 0.020 53.089 53.050 0.033 0.000 1.184 253 N CB 0.159 38.665 38.487 0.032 0.000 1.452 253 N HN 0.177 nan 8.380 nan 0.000 0.534 254 R N 0.854 121.383 120.500 0.048 0.000 2.744 254 R HA 0.315 4.632 4.340 -0.039 0.000 0.279 254 R C -1.008 175.327 176.300 0.058 0.000 0.977 254 R CA -0.675 55.470 56.100 0.075 0.000 0.906 254 R CB 2.185 32.556 30.300 0.118 0.000 1.197 254 R HN 0.353 nan 8.270 nan 0.000 0.463 255 Q N 1.987 121.837 119.800 0.083 0.000 2.316 255 Q HA 0.460 4.777 4.340 -0.039 0.000 0.264 255 Q C -0.603 175.467 176.000 0.117 0.000 0.987 255 Q CA -0.560 55.286 55.803 0.073 0.000 0.852 255 Q CB 2.499 31.274 28.738 0.062 0.000 1.287 255 Q HN 0.404 nan 8.270 nan 0.000 0.448 256 I N 2.545 123.169 120.570 0.090 0.000 2.365 256 I HA 0.275 4.422 4.170 -0.039 0.000 0.291 256 I C -0.082 176.135 176.117 0.166 0.000 1.004 256 I CA -0.450 60.941 61.300 0.152 0.000 1.311 256 I CB 0.828 38.861 38.000 0.054 0.000 1.401 256 I HN 0.341 nan 8.210 nan 0.000 0.491 257 K N 4.804 125.336 120.400 0.220 0.000 2.156 257 K HA 0.766 5.063 4.320 -0.039 0.000 0.254 257 K C -0.641 176.078 176.600 0.198 0.000 0.950 257 K CA -0.661 55.719 56.287 0.156 0.000 0.849 257 K CB 2.146 34.710 32.500 0.107 0.000 1.100 257 K HN 0.688 nan 8.250 nan 0.000 0.434 258 A N 0.749 123.601 122.820 0.053 0.000 2.324 258 A HA 0.287 4.584 4.320 -0.039 0.000 0.330 258 A C 0.666 178.088 177.584 -0.271 0.000 1.165 258 A CA -0.628 51.300 52.037 -0.181 0.000 0.813 258 A CB 0.933 19.633 19.000 -0.500 0.000 1.197 258 A HN 0.785 nan 8.150 nan 0.000 0.484 259 S N 0.626 116.065 115.700 -0.434 0.000 2.558 259 S HA 0.281 4.728 4.470 -0.039 0.000 0.217 259 S C 0.091 174.735 174.600 0.074 0.000 0.975 259 S CA 0.192 58.172 58.200 -0.366 0.000 0.912 259 S CB -0.716 61.890 63.200 -0.989 0.000 0.776 259 S HN 1.089 nan 8.310 nan 0.000 0.526 260 F N -0.437 119.459 119.950 -0.090 0.000 2.588 260 F HA 0.803 5.306 4.527 -0.039 0.000 0.314 260 F C -0.287 175.275 175.800 -0.397 0.000 1.069 260 F CA -1.826 56.042 58.000 -0.221 0.000 0.931 260 F CB 1.088 39.929 39.000 -0.265 0.000 1.260 260 F HN -0.250 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.010 120.400 -0.650 0.000 2.780 261 K HA 0.000 4.297 4.320 -0.039 0.000 0.191 261 K CA 0.000 55.869 56.287 -0.696 0.000 0.838 261 K CB 0.000 32.114 32.500 -0.644 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543