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 1zt2_1_A DATA FIRST_RESID 3 DATA SEQUENCE TFTLHQGQTN LIKSFFRNYY LNAELELPKD MELREFALQP FGSDTYVRHL DATA SEQUENCE SFSSSEELRD YLVNRNLPLH LFYSSARYQL PSARNMEEKA WMGSDLLFDI DATA SEQUENCE DADHLcKLRS IRFCPVCGNA VVSEKCERDN VETLEYVEMT SEcIKRGLEQ DATA SEQUENCE TRNLVEILED DFGLKPKVYF SGNRGFHVQV DcYGNcALLD SDERKEIAEY DATA SEQUENCE VMGIGVPGYP GGSENAPGWV GRKNRGINGV TIDEQVTIDV KRLIRIPNSL DATA SEQUENCE HGKSGLIVKR VPNLDDFEFN ETLSPFTGYT IFLPYITIET EVLGSIIKLN DATA SEQUENCE RGIPIKIKSS IGIYLHLRNL GEVKAYV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.473 174.700 -0.378 0.000 1.109 3 T CA 0.000 61.975 62.100 -0.208 0.000 1.349 3 T CB 0.000 68.706 68.868 -0.270 0.000 0.612 4 F N 3.394 123.361 119.950 0.029 0.000 2.775 4 F HA 0.397 4.924 4.527 0.001 0.000 0.313 4 F C 0.843 176.658 175.800 0.025 0.000 1.121 4 F CA -0.507 57.507 58.000 0.024 0.000 1.206 4 F CB 1.063 40.071 39.000 0.013 0.000 1.052 4 F HN 0.234 nan 8.300 nan 0.000 0.524 5 T N 0.083 114.730 114.554 0.155 0.000 2.779 5 T HA 0.319 4.669 4.350 0.001 0.000 0.296 5 T C -0.345 174.404 174.700 0.082 0.000 0.938 5 T CA -0.532 61.620 62.100 0.087 0.000 1.119 5 T CB 1.174 70.070 68.868 0.046 0.000 0.891 5 T HN 0.094 nan 8.240 nan 0.000 0.526 6 L N 4.489 125.725 121.223 0.021 0.000 2.360 6 L HA 0.274 4.615 4.340 0.001 0.000 0.276 6 L C -0.085 176.744 176.870 -0.068 0.000 1.121 6 L CA 0.005 54.861 54.840 0.026 0.000 0.845 6 L CB -0.141 41.929 42.059 0.018 0.000 1.143 6 L HN 0.703 nan 8.230 nan 0.000 0.452 7 H N 6.110 125.188 119.070 0.014 0.000 2.700 7 H HA 0.290 4.847 4.556 0.001 0.000 0.269 7 H C -0.898 174.432 175.328 0.004 0.000 1.222 7 H CA -0.154 55.898 56.048 0.007 0.000 1.254 7 H CB 0.881 30.645 29.762 0.002 0.000 1.413 7 H HN 0.646 nan 8.280 nan 0.000 0.507 8 Q N 2.441 122.266 119.800 0.041 0.000 2.263 8 Q HA 0.376 4.716 4.340 0.001 0.000 0.266 8 Q C -0.711 175.296 176.000 0.013 0.000 1.002 8 Q CA -0.987 54.834 55.803 0.031 0.000 0.790 8 Q CB 1.808 30.555 28.738 0.015 0.000 1.272 8 Q HN 0.744 nan 8.270 nan 0.000 0.435 9 G N 2.243 111.054 108.800 0.019 0.000 2.390 9 G HA2 0.196 4.156 3.960 0.001 0.000 0.270 9 G HA3 0.196 4.156 3.960 0.001 0.000 0.270 9 G C -0.518 174.379 174.900 -0.004 0.000 1.211 9 G CA -0.249 44.857 45.100 0.010 0.000 0.842 9 G HN 0.565 nan 8.290 nan 0.000 0.519 10 Q N 1.274 121.070 119.800 -0.006 0.000 2.286 10 Q HA 0.273 4.613 4.340 0.001 0.000 0.265 10 Q C 0.930 176.914 176.000 -0.026 0.000 1.080 10 Q CA -0.238 55.555 55.803 -0.016 0.000 0.906 10 Q CB 0.092 28.822 28.738 -0.013 0.000 1.227 10 Q HN 0.641 nan 8.270 nan 0.000 0.409 11 T N 2.052 116.583 114.554 -0.039 0.000 2.928 11 T HA 0.082 4.433 4.350 0.001 0.000 0.305 11 T C 0.365 175.017 174.700 -0.080 0.000 1.035 11 T CA -0.721 61.344 62.100 -0.059 0.000 1.145 11 T CB 0.418 69.245 68.868 -0.067 0.000 0.963 11 T HN 0.607 nan 8.240 nan 0.000 0.545 12 N N 2.816 121.456 118.700 -0.099 0.000 2.406 12 N HA 0.086 4.826 4.740 0.001 0.000 0.265 12 N C 0.889 176.298 175.510 -0.168 0.000 1.203 12 N CA -0.359 52.615 53.050 -0.126 0.000 0.945 12 N CB -0.224 38.164 38.487 -0.165 0.000 1.165 12 N HN 0.690 nan 8.380 nan 0.000 0.485 13 L N 3.923 125.055 121.223 -0.152 0.000 2.109 13 L HA -0.095 4.245 4.340 0.001 0.000 0.207 13 L C 1.931 178.713 176.870 -0.148 0.000 1.086 13 L CA 0.487 55.203 54.840 -0.207 0.000 0.760 13 L CB -0.217 41.746 42.059 -0.159 0.000 0.910 13 L HN 0.591 nan 8.230 nan 0.000 0.437 14 I N 0.462 121.020 120.570 -0.021 0.000 2.113 14 I HA -0.359 3.812 4.170 0.001 0.000 0.242 14 I C 2.455 178.550 176.117 -0.036 0.000 1.064 14 I CA 1.845 63.207 61.300 0.104 0.000 1.320 14 I CB -0.894 37.137 38.000 0.052 0.000 1.028 14 I HN 0.321 nan 8.210 nan 0.000 0.406 15 K N 0.470 120.655 120.400 -0.359 0.000 2.147 15 K HA -0.121 4.200 4.320 0.001 0.000 0.205 15 K C 2.278 178.800 176.600 -0.130 0.000 1.049 15 K CA 1.496 57.486 56.287 -0.494 0.000 0.936 15 K CB -0.008 32.089 32.500 -0.673 0.000 0.722 15 K HN 0.253 nan 8.250 nan 0.000 0.446 16 S N 0.673 116.269 115.700 -0.172 0.000 2.345 16 S HA -0.100 4.371 4.470 0.001 0.000 0.220 16 S C 1.677 176.182 174.600 -0.159 0.000 1.031 16 S CA 1.164 59.237 58.200 -0.211 0.000 0.996 16 S CB -0.403 62.562 63.200 -0.391 0.000 0.882 16 S HN 0.209 nan 8.310 nan 0.000 0.445 17 F N 0.850 120.688 119.950 -0.185 0.000 2.043 17 F HA -0.174 4.354 4.527 0.001 0.000 0.297 17 F C 2.154 177.971 175.800 0.028 0.000 1.121 17 F CA 1.363 59.141 58.000 -0.371 0.000 1.199 17 F CB -0.527 37.974 39.000 -0.832 0.000 0.968 17 F HN 0.107 nan 8.300 nan 0.000 0.478 18 F N 0.248 120.335 119.950 0.228 0.000 2.065 18 F HA -0.227 4.301 4.527 0.001 0.000 0.298 18 F C 2.561 178.583 175.800 0.370 0.000 1.112 18 F CA 1.698 59.924 58.000 0.378 0.000 1.212 18 F CB -1.021 38.277 39.000 0.497 0.000 0.975 18 F HN -0.189 nan 8.300 nan 0.000 0.476 19 R N 0.319 121.088 120.500 0.449 0.000 2.094 19 R HA -0.252 4.089 4.340 0.001 0.000 0.239 19 R C 2.206 178.646 176.300 0.234 0.000 1.137 19 R CA 1.918 58.202 56.100 0.307 0.000 0.943 19 R CB -0.579 29.807 30.300 0.143 0.000 0.850 19 R HN 0.201 nan 8.270 nan 0.000 0.433 20 N N -0.227 118.569 118.700 0.160 0.000 2.094 20 N HA -0.251 4.489 4.740 0.001 0.000 0.191 20 N C 1.557 177.158 175.510 0.152 0.000 1.023 20 N CA 1.748 54.866 53.050 0.114 0.000 0.857 20 N CB -0.448 38.073 38.487 0.057 0.000 1.013 20 N HN 0.336 nan 8.380 nan 0.000 0.426 21 Y N 0.175 120.555 120.300 0.132 0.000 2.049 21 Y HA -0.250 4.301 4.550 0.001 0.000 0.277 21 Y C 1.938 177.825 175.900 -0.022 0.000 1.143 21 Y CA 2.002 60.122 58.100 0.033 0.000 1.115 21 Y CB -1.004 37.409 38.460 -0.079 0.000 0.975 21 Y HN 0.185 nan 8.280 nan 0.000 0.487 22 Y N -0.752 119.636 120.300 0.147 0.000 2.384 22 Y HA -0.246 4.305 4.550 0.001 0.000 0.289 22 Y C 2.277 178.148 175.900 -0.049 0.000 1.152 22 Y CA 0.739 58.864 58.100 0.042 0.000 1.258 22 Y CB -0.274 38.288 38.460 0.170 0.000 0.979 22 Y HN 0.289 nan 8.280 nan 0.000 0.549 23 L N 0.245 121.534 121.223 0.110 0.000 2.141 23 L HA -0.172 4.169 4.340 0.001 0.000 0.209 23 L C 1.283 178.141 176.870 -0.020 0.000 1.094 23 L CA 1.865 56.733 54.840 0.048 0.000 0.763 23 L CB -0.297 41.791 42.059 0.047 0.000 0.908 23 L HN 0.191 nan 8.230 nan 0.000 0.437 24 N N -0.966 117.674 118.700 -0.099 0.000 2.193 24 N HA 0.249 4.990 4.740 0.001 0.000 0.210 24 N C 0.512 175.899 175.510 -0.206 0.000 1.215 24 N CA 0.550 53.528 53.050 -0.121 0.000 0.901 24 N CB 0.358 38.789 38.487 -0.093 0.000 1.060 24 N HN 0.265 nan 8.380 nan 0.000 0.508 25 A N 1.462 124.045 122.820 -0.395 0.000 2.520 25 A HA 0.087 4.407 4.320 0.001 0.000 0.235 25 A C 0.133 177.627 177.584 -0.151 0.000 1.065 25 A CA 0.411 52.164 52.037 -0.473 0.000 0.764 25 A CB 0.159 18.604 19.000 -0.925 0.000 1.002 25 A HN 0.163 nan 8.150 nan 0.000 0.502 26 E N 2.053 122.209 120.200 -0.073 0.000 2.267 26 E HA 0.323 4.673 4.350 0.001 0.000 0.241 26 E C -0.860 175.776 176.600 0.061 0.000 0.950 26 E CA -0.210 56.192 56.400 0.004 0.000 0.776 26 E CB 0.636 30.342 29.700 0.010 0.000 1.207 26 E HN 0.602 nan 8.360 nan 0.000 0.436 27 L N 1.857 123.133 121.223 0.089 0.000 2.506 27 L HA 0.010 4.350 4.340 0.001 0.000 0.281 27 L C 0.900 177.851 176.870 0.134 0.000 1.228 27 L CA 0.506 55.429 54.840 0.138 0.000 0.850 27 L CB 0.282 42.438 42.059 0.162 0.000 1.110 27 L HN 0.399 nan 8.230 nan 0.000 0.496 28 E N 4.087 124.384 120.200 0.162 0.000 1.941 28 E HA 0.281 4.632 4.350 0.001 0.000 0.275 28 E C -0.935 175.778 176.600 0.188 0.000 1.113 28 E CA -0.171 56.330 56.400 0.168 0.000 0.878 28 E CB 0.477 30.290 29.700 0.189 0.000 1.070 28 E HN 0.348 nan 8.360 nan 0.000 0.399 29 L N 4.969 126.279 121.223 0.144 0.000 2.334 29 L HA 0.447 4.787 4.340 0.001 0.000 0.276 29 L C -1.832 175.073 176.870 0.059 0.000 1.014 29 L CA -2.140 52.763 54.840 0.105 0.000 0.815 29 L CB 1.156 43.274 42.059 0.099 0.000 1.268 29 L HN 0.309 nan 8.230 nan 0.000 0.428 30 P HA 0.118 nan 4.420 nan 0.000 0.269 30 P C -0.231 177.073 177.300 0.006 0.000 1.215 30 P CA -0.359 62.746 63.100 0.008 0.000 0.780 30 P CB 1.014 32.666 31.700 -0.080 0.000 0.898 31 K N 0.590 120.997 120.400 0.013 0.000 2.097 31 K HA -0.079 4.241 4.320 0.001 0.000 0.205 31 K C 0.830 177.416 176.600 -0.023 0.000 1.050 31 K CA 1.319 57.599 56.287 -0.012 0.000 0.938 31 K CB -0.195 32.278 32.500 -0.045 0.000 0.718 31 K HN 0.594 nan 8.250 nan 0.000 0.442 32 D N 1.342 121.721 120.400 -0.035 0.000 2.856 32 D HA -0.072 4.569 4.640 0.001 0.000 0.242 32 D C 1.129 177.416 176.300 -0.022 0.000 1.226 32 D CA 0.077 54.057 54.000 -0.032 0.000 0.855 32 D CB 0.018 40.801 40.800 -0.028 0.000 1.065 32 D HN 0.158 nan 8.370 nan 0.000 0.462 33 M N 0.557 120.159 119.600 0.004 0.000 2.082 33 M HA -0.246 4.234 4.480 0.001 0.000 0.258 33 M C 2.024 178.393 176.300 0.115 0.000 1.069 33 M CA 1.686 57.023 55.300 0.062 0.000 1.102 33 M CB -0.090 32.596 32.600 0.144 0.000 1.336 33 M HN 0.061 nan 8.290 nan 0.000 0.404 34 E N 0.082 120.340 120.200 0.098 0.000 2.333 34 E HA -0.197 4.154 4.350 0.001 0.000 0.200 34 E C 1.348 177.991 176.600 0.072 0.000 1.010 34 E CA 0.931 57.389 56.400 0.096 0.000 0.841 34 E CB -0.205 29.530 29.700 0.059 0.000 0.757 34 E HN 0.641 nan 8.360 nan 0.000 0.508 35 L N -0.028 121.219 121.223 0.040 0.000 2.640 35 L HA 0.238 4.578 4.340 0.001 0.000 0.230 35 L C 0.508 177.411 176.870 0.056 0.000 1.123 35 L CA -0.124 54.740 54.840 0.041 0.000 0.900 35 L CB 0.309 42.368 42.059 -0.000 0.000 1.146 35 L HN -0.138 nan 8.230 nan 0.000 0.484 36 R N 0.770 121.258 120.500 -0.020 0.000 2.532 36 R HA 0.266 4.606 4.340 0.001 0.000 0.295 36 R C -0.107 176.098 176.300 -0.157 0.000 0.968 36 R CA -0.460 55.575 56.100 -0.108 0.000 0.916 36 R CB 1.730 31.815 30.300 -0.358 0.000 1.124 36 R HN -0.034 nan 8.270 nan 0.000 0.463 37 E N 3.643 123.822 120.200 -0.035 0.000 2.289 37 E HA 0.114 4.465 4.350 0.001 0.000 0.278 37 E C -1.089 175.451 176.600 -0.100 0.000 1.032 37 E CA -0.276 56.112 56.400 -0.019 0.000 0.854 37 E CB 0.609 30.293 29.700 -0.026 0.000 1.046 37 E HN 0.304 nan 8.360 nan 0.000 0.409 38 F N 2.328 122.361 119.950 0.137 0.000 2.425 38 F HA 0.601 5.129 4.527 0.001 0.000 0.331 38 F C 0.627 176.510 175.800 0.140 0.000 1.085 38 F CA -0.386 57.733 58.000 0.198 0.000 1.028 38 F CB 1.900 41.054 39.000 0.257 0.000 1.177 38 F HN 0.552 nan 8.300 nan 0.000 0.487 39 A N 3.144 126.193 122.820 0.380 0.000 2.486 39 A HA 0.976 5.297 4.320 0.001 0.000 0.289 39 A C -1.571 176.294 177.584 0.469 0.000 1.176 39 A CA -0.805 51.415 52.037 0.305 0.000 0.757 39 A CB 2.300 21.356 19.000 0.094 0.000 1.337 39 A HN 0.939 nan 8.150 nan 0.000 0.423 40 L N -0.526 120.996 121.223 0.499 0.000 2.735 40 L HA 0.476 4.817 4.340 0.001 0.000 0.258 40 L C -1.650 175.486 176.870 0.443 0.000 0.920 40 L CA -0.380 54.741 54.840 0.468 0.000 0.958 40 L CB 1.726 43.966 42.059 0.302 0.000 1.499 40 L HN 0.939 nan 8.230 nan 0.000 0.441 41 Q N 6.064 126.093 119.800 0.383 0.000 2.303 41 Q HA 0.576 4.916 4.340 0.001 0.000 0.257 41 Q C -2.501 173.501 176.000 0.002 0.000 0.941 41 Q CA -1.752 54.107 55.803 0.093 0.000 0.931 41 Q CB 1.827 30.555 28.738 -0.016 0.000 1.215 41 Q HN 0.491 nan 8.270 nan 0.000 0.437 42 P HA 0.185 nan 4.420 nan 0.000 0.281 42 P C -0.821 176.427 177.300 -0.087 0.000 1.281 42 P CA -0.386 62.705 63.100 -0.014 0.000 0.811 42 P CB 0.685 32.434 31.700 0.082 0.000 1.154 43 F N -0.982 118.949 119.950 -0.032 0.000 2.444 43 F HA 0.358 4.885 4.527 0.001 0.000 0.331 43 F C 2.089 177.870 175.800 -0.032 0.000 1.167 43 F CA 1.431 59.396 58.000 -0.057 0.000 1.262 43 F CB -0.684 38.264 39.000 -0.086 0.000 1.196 43 F HN 0.656 nan 8.300 nan 0.000 0.583 44 G N 1.133 110.028 108.800 0.160 0.000 2.200 44 G HA2 -0.297 3.664 3.960 0.001 0.000 0.267 44 G HA3 -0.297 3.664 3.960 0.001 0.000 0.267 44 G C 0.098 175.025 174.900 0.045 0.000 0.993 44 G CA 0.573 45.725 45.100 0.086 0.000 0.701 44 G HN 0.775 nan 8.290 nan 0.000 0.524 45 S N -0.799 114.916 115.700 0.025 0.000 2.672 45 S HA 0.523 4.994 4.470 0.001 0.000 0.291 45 S C 0.570 175.136 174.600 -0.056 0.000 1.145 45 S CA -0.185 58.012 58.200 -0.005 0.000 1.013 45 S CB 1.366 64.573 63.200 0.011 0.000 1.017 45 S HN 0.110 nan 8.310 nan 0.000 0.487 46 D N 2.322 122.683 120.400 -0.064 0.000 2.224 46 D HA 0.010 4.650 4.640 0.001 0.000 0.205 46 D C 0.873 177.054 176.300 -0.199 0.000 0.965 46 D CA 0.954 54.885 54.000 -0.114 0.000 0.852 46 D CB 0.255 41.014 40.800 -0.069 0.000 0.947 46 D HN 0.545 nan 8.370 nan 0.000 0.494 47 T N -0.312 114.167 114.554 -0.124 0.000 2.889 47 T HA 0.169 4.520 4.350 0.001 0.000 0.291 47 T C -0.188 174.444 174.700 -0.114 0.000 0.995 47 T CA -0.478 61.564 62.100 -0.097 0.000 1.092 47 T CB 0.267 69.138 68.868 0.005 0.000 0.954 47 T HN -0.153 nan 8.240 nan 0.000 0.506 48 Y N 2.325 122.653 120.300 0.046 0.000 2.357 48 Y HA 0.366 4.916 4.550 0.001 0.000 0.340 48 Y C 0.774 176.724 175.900 0.083 0.000 1.260 48 Y CA -0.467 57.676 58.100 0.070 0.000 1.425 48 Y CB 0.732 39.209 38.460 0.029 0.000 1.326 48 Y HN 0.247 nan 8.280 nan 0.000 0.580 49 V N 4.756 124.846 119.914 0.294 0.000 2.204 49 V HA 0.280 4.401 4.120 0.001 0.000 0.264 49 V C 0.202 176.423 176.094 0.211 0.000 1.106 49 V CA -0.578 61.861 62.300 0.231 0.000 0.947 49 V CB -0.582 31.393 31.823 0.253 0.000 1.164 49 V HN 0.729 nan 8.190 nan 0.000 0.461 50 R N 0.961 121.552 120.500 0.153 0.000 2.745 50 R HA 0.362 4.703 4.340 0.001 0.000 0.251 50 R C 0.793 177.126 176.300 0.056 0.000 1.257 50 R CA -0.698 55.421 56.100 0.032 0.000 1.102 50 R CB 0.051 30.265 30.300 -0.143 0.000 1.151 50 R HN 0.595 nan 8.270 nan 0.000 0.571 51 H N -0.916 118.169 119.070 0.025 0.000 2.731 51 H HA -0.169 4.388 4.556 0.001 0.000 0.305 51 H C -0.300 175.017 175.328 -0.018 0.000 1.132 51 H CA 0.655 56.695 56.048 -0.013 0.000 1.148 51 H CB -1.757 27.981 29.762 -0.039 0.000 1.379 51 H HN 0.281 nan 8.280 nan 0.000 0.398 52 L N 0.549 121.818 121.223 0.077 0.000 2.439 52 L HA 0.368 4.708 4.340 0.001 0.000 0.259 52 L C 0.823 177.717 176.870 0.040 0.000 1.129 52 L CA -0.034 54.788 54.840 -0.030 0.000 0.803 52 L CB 1.442 43.490 42.059 -0.018 0.000 1.161 52 L HN 0.277 nan 8.230 nan 0.000 0.462 53 S N 0.442 116.020 115.700 -0.203 0.000 2.652 53 S HA 0.612 5.083 4.470 0.001 0.000 0.273 53 S C -1.064 173.356 174.600 -0.300 0.000 1.172 53 S CA -0.826 57.373 58.200 -0.002 0.000 1.009 53 S CB 0.560 63.771 63.200 0.019 0.000 1.094 53 S HN 0.310 nan 8.310 nan 0.000 0.471 54 F N 1.589 121.608 119.950 0.115 0.000 2.585 54 F HA 0.778 5.306 4.527 0.001 0.000 0.350 54 F C 1.375 177.213 175.800 0.063 0.000 1.074 54 F CA -0.635 57.344 58.000 -0.034 0.000 1.032 54 F CB 2.181 41.010 39.000 -0.285 0.000 1.330 54 F HN 0.767 nan 8.300 nan 0.000 0.495 55 S N -1.196 114.638 115.700 0.224 0.000 3.101 55 S HA 0.378 4.848 4.470 0.001 0.000 0.252 55 S C -0.569 174.093 174.600 0.104 0.000 0.920 55 S CA 0.018 58.304 58.200 0.143 0.000 1.158 55 S CB -0.111 63.143 63.200 0.090 0.000 1.125 55 S HN 0.805 nan 8.310 nan 0.000 0.608 56 S N 0.621 116.381 115.700 0.099 0.000 2.556 56 S HA 0.518 4.988 4.470 0.001 0.000 0.280 56 S C 0.799 175.395 174.600 -0.005 0.000 1.141 56 S CA 0.164 58.393 58.200 0.049 0.000 0.883 56 S CB 1.079 64.310 63.200 0.051 0.000 1.103 56 S HN 0.690 nan 8.310 nan 0.000 0.453 57 S N 2.099 117.791 115.700 -0.014 0.000 2.370 57 S HA -0.191 4.279 4.470 0.001 0.000 0.226 57 S C 1.311 175.863 174.600 -0.080 0.000 1.033 57 S CA 1.613 59.782 58.200 -0.051 0.000 1.011 57 S CB -0.993 62.198 63.200 -0.014 0.000 0.852 57 S HN 0.828 nan 8.310 nan 0.000 0.457 58 E N 1.308 121.487 120.200 -0.035 0.000 2.058 58 E HA -0.177 4.174 4.350 0.001 0.000 0.194 58 E C 2.331 178.911 176.600 -0.034 0.000 0.997 58 E CA 1.508 57.893 56.400 -0.025 0.000 0.801 58 E CB -0.275 29.428 29.700 0.005 0.000 0.746 58 E HN 0.704 nan 8.360 nan 0.000 0.450 59 E N 0.504 120.706 120.200 0.003 0.000 2.049 59 E HA -0.236 4.115 4.350 0.001 0.000 0.198 59 E C 2.154 178.641 176.600 -0.189 0.000 1.007 59 E CA 0.984 57.445 56.400 0.102 0.000 0.809 59 E CB -0.140 29.751 29.700 0.319 0.000 0.749 59 E HN 0.079 nan 8.360 nan 0.000 0.450 60 L N 1.472 122.333 121.223 -0.603 0.000 2.012 60 L HA -0.207 4.134 4.340 0.001 0.000 0.210 60 L C 2.372 178.922 176.870 -0.533 0.000 1.073 60 L CA 1.824 55.976 54.840 -1.147 0.000 0.748 60 L CB -0.509 41.018 42.059 -0.885 0.000 0.891 60 L HN -0.019 nan 8.230 nan 0.000 0.431 61 R N -0.683 119.656 120.500 -0.268 0.000 2.083 61 R HA -0.190 4.151 4.340 0.001 0.000 0.237 61 R C 1.928 178.188 176.300 -0.068 0.000 1.137 61 R CA 2.014 58.041 56.100 -0.122 0.000 0.951 61 R CB -0.367 29.898 30.300 -0.058 0.000 0.851 61 R HN 0.413 nan 8.270 nan 0.000 0.434 62 D N -0.464 119.913 120.400 -0.038 0.000 2.117 62 D HA -0.199 4.441 4.640 0.001 0.000 0.197 62 D C 1.618 177.942 176.300 0.040 0.000 0.987 62 D CA 1.199 55.210 54.000 0.018 0.000 0.829 62 D CB -0.513 40.320 40.800 0.054 0.000 0.961 62 D HN 0.312 nan 8.370 nan 0.000 0.460 63 Y N 1.292 121.560 120.300 -0.054 0.000 2.207 63 Y HA -0.190 4.361 4.550 0.001 0.000 0.287 63 Y C 2.111 177.997 175.900 -0.024 0.000 1.156 63 Y CA 1.373 59.486 58.100 0.021 0.000 1.182 63 Y CB -0.235 38.299 38.460 0.123 0.000 0.979 63 Y HN -0.067 nan 8.280 nan 0.000 0.521 64 L N -1.472 119.744 121.223 -0.012 0.000 2.007 64 L HA -0.185 4.156 4.340 0.001 0.000 0.205 64 L C 2.300 179.143 176.870 -0.045 0.000 1.073 64 L CA 1.169 55.969 54.840 -0.066 0.000 0.744 64 L CB -0.907 41.052 42.059 -0.166 0.000 0.898 64 L HN 0.026 nan 8.230 nan 0.000 0.435 65 V N 0.154 120.063 119.914 -0.007 0.000 2.515 65 V HA -0.182 3.938 4.120 0.001 0.000 0.250 65 V C 1.932 178.020 176.094 -0.010 0.000 1.058 65 V CA 1.549 63.866 62.300 0.028 0.000 1.064 65 V CB -0.623 31.225 31.823 0.042 0.000 0.675 65 V HN 0.464 nan 8.190 nan 0.000 0.461 66 N N -0.273 118.399 118.700 -0.047 0.000 2.517 66 N HA 0.100 4.840 4.740 0.001 0.000 0.202 66 N C 1.897 177.336 175.510 -0.117 0.000 1.042 66 N CA 0.656 53.671 53.050 -0.058 0.000 0.952 66 N CB -0.134 38.334 38.487 -0.030 0.000 1.211 66 N HN 0.355 nan 8.380 nan 0.000 0.458 67 R N 0.673 121.035 120.500 -0.230 0.000 2.094 67 R HA 0.141 4.481 4.340 0.001 0.000 0.214 67 R C -0.127 175.951 176.300 -0.370 0.000 1.174 67 R CA 0.770 56.652 56.100 -0.363 0.000 0.919 67 R CB -0.256 29.673 30.300 -0.619 0.000 0.795 67 R HN 0.162 nan 8.270 nan 0.000 0.465 68 N N 0.699 119.032 118.700 -0.612 0.000 2.342 68 N HA 0.224 4.965 4.740 0.001 0.000 0.293 68 N C -1.490 173.978 175.510 -0.070 0.000 1.026 68 N CA -0.492 52.412 53.050 -0.244 0.000 0.857 68 N CB 1.958 40.380 38.487 -0.108 0.000 1.256 68 N HN 0.006 nan 8.380 nan 0.000 0.484 69 L N 4.433 125.698 121.223 0.070 0.000 2.265 69 L HA 0.477 4.817 4.340 0.001 0.000 0.288 69 L C -2.183 174.820 176.870 0.221 0.000 1.058 69 L CA -1.519 53.437 54.840 0.193 0.000 0.809 69 L CB 1.022 43.270 42.059 0.314 0.000 1.179 69 L HN 0.379 nan 8.230 nan 0.000 0.429 70 P HA 0.077 nan 4.420 nan 0.000 0.287 70 P C 0.117 177.339 177.300 -0.130 0.000 1.281 70 P CA -0.470 62.626 63.100 -0.008 0.000 0.781 70 P CB 1.667 33.332 31.700 -0.057 0.000 0.903 71 L N 3.810 124.687 121.223 -0.576 0.000 2.209 71 L HA 0.178 4.518 4.340 0.001 0.000 0.207 71 L C 0.356 176.826 176.870 -0.667 0.000 1.094 71 L CA 1.502 55.756 54.840 -0.976 0.000 0.790 71 L CB -0.430 40.908 42.059 -1.202 0.000 0.932 71 L HN 0.404 nan 8.230 nan 0.000 0.447 72 H N -0.347 118.610 119.070 -0.189 0.000 2.759 72 H HA 0.555 5.111 4.556 0.001 0.000 0.354 72 H C -1.581 173.525 175.328 -0.369 0.000 1.074 72 H CA -0.799 55.077 56.048 -0.286 0.000 1.226 72 H CB 2.093 31.751 29.762 -0.173 0.000 1.648 72 H HN -0.007 nan 8.280 nan 0.000 0.529 73 L N 4.271 125.195 121.223 -0.499 0.000 2.406 73 L HA 0.491 4.832 4.340 0.001 0.000 0.272 73 L C -1.701 174.892 176.870 -0.461 0.000 0.980 73 L CA -0.295 54.349 54.840 -0.326 0.000 0.831 73 L CB 0.638 42.641 42.059 -0.092 0.000 1.253 73 L HN 0.406 nan 8.230 nan 0.000 0.406 74 F N 3.472 123.519 119.950 0.161 0.000 2.835 74 F HA 0.803 5.331 4.527 0.001 0.000 0.373 74 F C -1.027 174.886 175.800 0.189 0.000 1.209 74 F CA -1.058 56.982 58.000 0.067 0.000 1.082 74 F CB 1.222 40.190 39.000 -0.054 0.000 1.472 74 F HN 0.442 nan 8.300 nan 0.000 0.519 75 Y N -1.013 119.426 120.300 0.232 0.000 2.474 75 Y HA 0.493 5.043 4.550 0.001 0.000 0.326 75 Y C -0.765 175.077 175.900 -0.097 0.000 1.160 75 Y CA -2.101 55.955 58.100 -0.074 0.000 1.056 75 Y CB 0.160 38.408 38.460 -0.353 0.000 1.330 75 Y HN 0.692 nan 8.280 nan 0.000 0.447 76 S N 1.410 117.175 115.700 0.108 0.000 2.558 76 S HA 0.121 4.591 4.470 0.001 0.000 0.291 76 S C 0.990 175.686 174.600 0.160 0.000 1.306 76 S CA 0.140 58.390 58.200 0.083 0.000 1.056 76 S CB 0.901 64.189 63.200 0.146 0.000 0.836 76 S HN 1.287 nan 8.310 nan 0.000 0.504 77 S N 2.615 118.347 115.700 0.054 0.000 2.406 77 S HA 0.182 4.653 4.470 0.001 0.000 0.228 77 S C 1.032 175.666 174.600 0.057 0.000 1.020 77 S CA 0.143 58.377 58.200 0.056 0.000 0.965 77 S CB -0.876 62.312 63.200 -0.020 0.000 0.798 77 S HN 1.286 nan 8.310 nan 0.000 0.488 78 A N 2.105 124.959 122.820 0.056 0.000 2.445 78 A HA 0.483 4.804 4.320 0.001 0.000 0.242 78 A C 0.348 177.786 177.584 -0.244 0.000 1.075 78 A CA -0.450 51.578 52.037 -0.015 0.000 0.777 78 A CB 0.154 19.181 19.000 0.045 0.000 1.013 78 A HN 0.504 nan 8.150 nan 0.000 0.493 79 R N 0.902 121.135 120.500 -0.446 0.000 2.338 79 R HA 0.517 4.858 4.340 0.001 0.000 0.317 79 R C -1.407 174.583 176.300 -0.516 0.000 0.968 79 R CA -0.067 55.819 56.100 -0.356 0.000 0.849 79 R CB 1.121 31.262 30.300 -0.266 0.000 1.128 79 R HN 0.794 nan 8.270 nan 0.000 0.448 80 Y N 0.141 120.400 120.300 -0.068 0.000 2.675 80 Y HA 0.188 4.738 4.550 0.001 0.000 0.328 80 Y C 1.373 177.252 175.900 -0.036 0.000 1.092 80 Y CA -0.699 57.382 58.100 -0.032 0.000 1.190 80 Y CB 1.653 40.131 38.460 0.030 0.000 1.350 80 Y HN 0.438 nan 8.280 nan 0.000 0.525 81 Q N -0.021 119.892 119.800 0.189 0.000 2.396 81 Q HA 0.308 4.648 4.340 0.001 0.000 0.220 81 Q C -0.565 175.482 176.000 0.077 0.000 0.900 81 Q CA 0.548 56.403 55.803 0.087 0.000 0.925 81 Q CB 0.813 29.587 28.738 0.059 0.000 1.065 81 Q HN 0.460 nan 8.270 nan 0.000 0.535 82 L N 1.378 122.656 121.223 0.090 0.000 2.594 82 L HA 0.275 4.616 4.340 0.001 0.000 0.245 82 L C -2.121 174.744 176.870 -0.008 0.000 1.460 82 L CA -1.374 53.483 54.840 0.028 0.000 0.865 82 L CB 1.219 43.277 42.059 -0.001 0.000 1.131 82 L HN -0.094 nan 8.230 nan 0.000 0.506 83 P HA -0.218 nan 4.420 nan 0.000 0.218 83 P C 1.494 178.793 177.300 -0.002 0.000 1.146 83 P CA 1.409 64.517 63.100 0.013 0.000 0.820 83 P CB 0.225 31.976 31.700 0.085 0.000 0.778 84 S N -1.797 113.903 115.700 -0.001 0.000 2.478 84 S HA 0.256 4.727 4.470 0.001 0.000 0.222 84 S C 1.213 175.772 174.600 -0.070 0.000 1.008 84 S CA 0.105 58.308 58.200 0.004 0.000 0.928 84 S CB -0.987 62.194 63.200 -0.031 0.000 0.781 84 S HN 0.184 nan 8.310 nan 0.000 0.518 85 A N 1.974 124.731 122.820 -0.105 0.000 2.577 85 A HA 0.280 4.600 4.320 0.001 0.000 0.233 85 A C 1.287 178.668 177.584 -0.338 0.000 1.076 85 A CA 0.051 51.989 52.037 -0.165 0.000 0.767 85 A CB 0.109 19.037 19.000 -0.121 0.000 1.017 85 A HN 0.552 nan 8.150 nan 0.000 0.511 86 R N -0.146 120.153 120.500 -0.335 0.000 2.254 86 R HA 0.078 4.418 4.340 0.001 0.000 0.193 86 R C -0.506 175.649 176.300 -0.241 0.000 0.929 86 R CA 0.051 55.872 56.100 -0.465 0.000 1.038 86 R CB 0.140 30.238 30.300 -0.336 0.000 1.009 86 R HN 0.697 nan 8.270 nan 0.000 0.512 87 N N 0.800 119.413 118.700 -0.145 0.000 2.400 87 N HA 0.120 4.860 4.740 0.001 0.000 0.288 87 N C 0.868 176.352 175.510 -0.044 0.000 1.024 87 N CA -0.219 52.786 53.050 -0.074 0.000 0.894 87 N CB 1.386 39.842 38.487 -0.052 0.000 1.173 87 N HN -0.140 nan 8.380 nan 0.000 0.487 88 M N 1.034 120.628 119.600 -0.011 0.000 2.143 88 M HA -0.183 4.298 4.480 0.001 0.000 0.258 88 M C 1.226 177.564 176.300 0.064 0.000 1.071 88 M CA 1.679 57.001 55.300 0.036 0.000 1.088 88 M CB -0.634 31.993 32.600 0.045 0.000 1.360 88 M HN 0.588 nan 8.290 nan 0.000 0.404 89 E N -0.411 119.810 120.200 0.035 0.000 2.150 89 E HA -0.167 4.183 4.350 0.001 0.000 0.193 89 E C 1.936 178.561 176.600 0.041 0.000 0.985 89 E CA 0.965 57.391 56.400 0.043 0.000 0.814 89 E CB -0.023 29.690 29.700 0.022 0.000 0.752 89 E HN 0.626 nan 8.360 nan 0.000 0.466 90 E N 0.907 121.115 120.200 0.013 0.000 2.076 90 E HA -0.100 4.250 4.350 0.001 0.000 0.190 90 E C 1.937 178.547 176.600 0.017 0.000 0.979 90 E CA 0.536 56.938 56.400 0.003 0.000 0.807 90 E CB 0.075 29.757 29.700 -0.030 0.000 0.761 90 E HN 0.095 nan 8.360 nan 0.000 0.454 91 K N 0.482 120.879 120.400 -0.005 0.000 2.034 91 K HA -0.143 4.178 4.320 0.001 0.000 0.214 91 K C 0.580 177.300 176.600 0.199 0.000 1.051 91 K CA 1.065 57.341 56.287 -0.017 0.000 0.931 91 K CB -0.251 32.092 32.500 -0.262 0.000 0.715 91 K HN 0.178 nan 8.250 nan 0.000 0.446 92 A N 0.593 123.575 122.820 0.269 0.000 2.451 92 A HA -0.140 4.180 4.320 0.001 0.000 0.273 92 A C -0.476 177.317 177.584 0.348 0.000 1.384 92 A CA 0.323 52.517 52.037 0.262 0.000 0.719 92 A CB -2.207 16.879 19.000 0.144 0.000 1.146 92 A HN 0.479 nan 8.150 nan 0.000 0.353 93 W N 3.577 124.992 121.300 0.193 0.000 2.193 93 W HA 0.520 5.181 4.660 0.001 0.000 0.338 93 W C 0.985 177.457 176.519 -0.078 0.000 1.310 93 W CA 0.850 58.146 57.345 -0.082 0.000 1.243 93 W CB 0.282 29.688 29.460 -0.090 0.000 1.165 93 W HN 0.991 nan 8.180 nan 0.000 0.566 94 M N 6.096 125.065 119.600 -1.050 0.000 4.590 94 M HA 0.527 5.008 4.480 0.001 0.000 0.545 94 M C -0.171 175.401 176.300 -1.214 0.000 2.120 94 M CA -0.132 54.638 55.300 -0.883 0.000 0.513 94 M CB 0.673 33.033 32.600 -0.400 0.000 1.450 94 M HN 0.731 nan 8.290 nan 0.000 0.599 95 G N 0.915 108.266 108.800 -2.415 0.000 2.528 95 G HA2 0.270 4.231 3.960 0.001 0.000 0.681 95 G HA3 0.270 4.231 3.960 0.001 0.000 0.681 95 G C -1.092 173.409 174.900 -0.665 0.000 1.340 95 G CA -0.346 43.990 45.100 -1.272 0.000 0.855 95 G HN 1.083 nan 8.290 nan 0.000 0.649 96 S N 0.638 116.377 115.700 0.066 0.000 2.536 96 S HA 0.740 5.210 4.470 0.001 0.000 0.271 96 S C -0.773 173.841 174.600 0.023 0.000 1.134 96 S CA -0.909 57.395 58.200 0.174 0.000 0.897 96 S CB 2.486 65.957 63.200 0.451 0.000 1.094 96 S HN 0.701 nan 8.310 nan 0.000 0.473 97 D N 0.944 121.317 120.400 -0.045 0.000 2.361 97 D HA 0.237 4.878 4.640 0.001 0.000 0.239 97 D C -0.375 175.869 176.300 -0.093 0.000 1.200 97 D CA -0.154 53.783 54.000 -0.105 0.000 0.915 97 D CB 0.581 41.325 40.800 -0.092 0.000 1.170 97 D HN 0.438 nan 8.370 nan 0.000 0.444 98 L N 1.859 123.019 121.223 -0.105 0.000 2.257 98 L HA 0.316 4.657 4.340 0.001 0.000 0.290 98 L C -0.864 175.902 176.870 -0.173 0.000 1.044 98 L CA -0.094 54.657 54.840 -0.149 0.000 0.810 98 L CB 0.232 42.243 42.059 -0.080 0.000 1.193 98 L HN 0.190 nan 8.230 nan 0.000 0.425 99 L N 5.171 126.176 121.223 -0.363 0.000 2.354 99 L HA 0.618 4.958 4.340 0.001 0.000 0.269 99 L C -1.143 175.339 176.870 -0.647 0.000 1.005 99 L CA -0.632 54.025 54.840 -0.305 0.000 0.819 99 L CB 1.901 43.838 42.059 -0.202 0.000 1.311 99 L HN 0.418 nan 8.230 nan 0.000 0.423 100 F N 0.053 120.012 119.950 0.015 0.000 2.601 100 F HA 0.458 4.986 4.527 0.001 0.000 0.309 100 F C -0.657 175.190 175.800 0.078 0.000 1.089 100 F CA -0.711 57.310 58.000 0.035 0.000 0.940 100 F CB 2.265 41.292 39.000 0.045 0.000 1.273 100 F HN 0.304 nan 8.300 nan 0.000 0.450 101 D N 2.498 123.051 120.400 0.255 0.000 2.890 101 D HA 0.299 4.939 4.640 0.001 0.000 0.233 101 D C -1.019 175.428 176.300 0.244 0.000 1.306 101 D CA -0.370 53.787 54.000 0.262 0.000 0.929 101 D CB 1.701 42.548 40.800 0.079 0.000 1.512 101 D HN 0.194 nan 8.370 nan 0.000 0.568 102 I N 2.718 123.451 120.570 0.272 0.000 2.668 102 I HA 0.003 4.173 4.170 0.001 0.000 0.285 102 I C 0.870 177.093 176.117 0.177 0.000 1.168 102 I CA 0.045 61.469 61.300 0.206 0.000 1.424 102 I CB -0.045 38.081 38.000 0.211 0.000 1.377 102 I HN 0.378 nan 8.210 nan 0.000 0.560 103 D N 6.334 126.823 120.400 0.148 0.000 2.498 103 D HA 0.224 4.865 4.640 0.001 0.000 0.229 103 D C 1.107 177.491 176.300 0.140 0.000 1.188 103 D CA -0.000 54.079 54.000 0.132 0.000 1.028 103 D CB 0.593 41.462 40.800 0.114 0.000 1.087 103 D HN 0.616 nan 8.370 nan 0.000 0.510 104 A N 3.464 126.355 122.820 0.118 0.000 2.019 104 A HA -0.167 4.153 4.320 0.001 0.000 0.219 104 A C 1.840 179.469 177.584 0.075 0.000 1.164 104 A CA 0.993 53.084 52.037 0.090 0.000 0.644 104 A CB -0.028 19.014 19.000 0.069 0.000 0.805 104 A HN 0.465 nan 8.150 nan 0.000 0.449 105 D N -1.265 119.187 120.400 0.087 0.000 2.117 105 D HA -0.165 4.475 4.640 0.001 0.000 0.197 105 D C 1.722 178.077 176.300 0.092 0.000 0.987 105 D CA 1.845 55.890 54.000 0.075 0.000 0.829 105 D CB -0.325 40.520 40.800 0.076 0.000 0.961 105 D HN 0.734 nan 8.370 nan 0.000 0.460 106 H N 0.118 119.204 119.070 0.026 0.000 2.403 106 H HA 0.002 4.559 4.556 0.001 0.000 0.298 106 H C 1.943 177.284 175.328 0.023 0.000 1.059 106 H CA 0.676 56.737 56.048 0.022 0.000 1.363 106 H CB -0.192 29.585 29.762 0.025 0.000 1.410 106 H HN -0.016 nan 8.280 nan 0.000 0.528 107 L N -0.206 121.034 121.223 0.028 0.000 2.005 107 L HA -0.135 4.206 4.340 0.001 0.000 0.207 107 L C 2.053 178.891 176.870 -0.055 0.000 1.072 107 L CA 1.988 56.816 54.840 -0.019 0.000 0.744 107 L CB -0.752 41.343 42.059 0.060 0.000 0.895 107 L HN 0.524 nan 8.230 nan 0.000 0.433 108 c N -1.959 116.625 118.600 -0.026 0.000 2.520 108 c HA 0.223 4.793 4.570 0.001 0.000 0.291 108 c C 0.875 174.945 174.090 -0.035 0.000 1.364 108 c CA -0.624 55.688 56.329 -0.027 0.000 1.781 108 c CB -0.617 41.886 42.510 -0.013 0.000 2.171 108 c HN 0.506 nan 8.230 nan 0.000 0.516 109 K N 0.767 121.150 120.400 -0.029 0.000 4.854 109 K HA -0.138 4.183 4.320 0.001 0.000 0.338 109 K C -0.867 175.722 176.600 -0.017 0.000 1.013 109 K CA 0.019 56.291 56.287 -0.025 0.000 1.072 109 K CB -1.453 31.025 32.500 -0.037 0.000 1.642 109 K HN 0.555 nan 8.250 nan 0.000 0.426 110 L N 1.554 122.768 121.223 -0.016 0.000 2.421 110 L HA 0.372 4.713 4.340 0.001 0.000 0.263 110 L C 1.032 177.888 176.870 -0.024 0.000 1.122 110 L CA -0.798 54.030 54.840 -0.021 0.000 0.804 110 L CB 0.790 42.831 42.059 -0.030 0.000 1.150 110 L HN 0.245 nan 8.230 nan 0.000 0.457 111 R N 0.856 121.340 120.500 -0.027 0.000 2.298 111 R HA 0.268 4.609 4.340 0.001 0.000 0.310 111 R C -0.377 175.894 176.300 -0.049 0.000 1.068 111 R CA -0.199 55.892 56.100 -0.016 0.000 0.957 111 R CB 1.107 31.415 30.300 0.014 0.000 1.003 111 R HN 0.736 nan 8.270 nan 0.000 0.454 112 S N 2.906 118.600 115.700 -0.010 0.000 2.607 112 S HA 0.724 5.195 4.470 0.001 0.000 0.303 112 S C -0.246 174.405 174.600 0.084 0.000 1.086 112 S CA -0.848 57.353 58.200 0.002 0.000 0.995 112 S CB 1.550 64.754 63.200 0.006 0.000 1.084 112 S HN 0.430 nan 8.310 nan 0.000 0.507 113 I N 0.737 121.405 120.570 0.163 0.000 2.769 113 I HA 0.560 4.731 4.170 0.001 0.000 0.298 113 I C -0.455 175.828 176.117 0.277 0.000 1.128 113 I CA -0.690 60.751 61.300 0.235 0.000 1.031 113 I CB 2.534 40.726 38.000 0.321 0.000 1.235 113 I HN 0.764 nan 8.210 nan 0.000 0.423 114 R N 5.565 126.199 120.500 0.224 0.000 2.409 114 R HA 0.710 5.051 4.340 0.001 0.000 0.313 114 R C -1.658 174.758 176.300 0.193 0.000 0.953 114 R CA -0.362 55.817 56.100 0.132 0.000 0.849 114 R CB 1.032 31.356 30.300 0.041 0.000 1.171 114 R HN 0.591 nan 8.270 nan 0.000 0.458 115 F N 1.154 121.124 119.950 0.033 0.000 2.790 115 F HA 0.655 5.182 4.527 0.001 0.000 0.337 115 F C -1.215 174.572 175.800 -0.021 0.000 1.163 115 F CA -1.535 56.475 58.000 0.017 0.000 0.997 115 F CB 0.905 39.926 39.000 0.035 0.000 1.437 115 F HN 0.368 nan 8.300 nan 0.000 0.512 116 C N 3.926 123.323 119.300 0.161 0.000 2.271 116 C HA 0.489 4.950 4.460 0.001 0.000 0.323 116 C C -1.072 173.990 174.990 0.121 0.000 1.245 116 C CA -2.231 56.787 59.018 -0.001 0.000 1.548 116 C CB 0.531 28.281 27.740 0.017 0.000 2.214 116 C HN 0.682 nan 8.230 nan 0.000 0.477 117 P HA -0.149 nan 4.420 nan 0.000 0.219 117 P C 1.427 178.693 177.300 -0.056 0.000 1.144 117 P CA 1.513 64.477 63.100 -0.228 0.000 0.806 117 P CB 0.190 31.454 31.700 -0.726 0.000 0.771 118 V N 1.265 121.167 119.914 -0.019 0.000 2.278 118 V HA -0.178 3.942 4.120 0.001 0.000 0.231 118 V C 2.973 179.104 176.094 0.061 0.000 1.048 118 V CA 2.195 64.510 62.300 0.025 0.000 1.015 118 V CB -1.557 30.268 31.823 0.004 0.000 0.652 118 V HN 0.247 nan 8.190 nan 0.000 0.466 119 C N 0.953 120.286 119.300 0.054 0.000 2.491 119 C HA 0.370 4.830 4.460 0.001 0.000 0.277 119 C C 1.892 176.930 174.990 0.080 0.000 1.455 119 C CA -0.426 58.627 59.018 0.058 0.000 1.758 119 C CB -1.498 26.269 27.740 0.044 0.000 1.745 119 C HN 1.132 nan 8.230 nan 0.000 0.558 120 G N 1.916 110.791 108.800 0.124 0.000 2.305 120 G HA2 -0.224 3.736 3.960 0.001 0.000 0.287 120 G HA3 -0.224 3.736 3.960 0.001 0.000 0.287 120 G C -0.365 174.605 174.900 0.117 0.000 1.036 120 G CA 0.531 45.716 45.100 0.141 0.000 0.887 120 G HN 0.684 nan 8.290 nan 0.000 0.505 121 N N -0.241 118.542 118.700 0.140 0.000 2.459 121 N HA 0.721 5.462 4.740 0.001 0.000 0.288 121 N C 0.280 175.885 175.510 0.158 0.000 1.186 121 N CA 0.148 53.266 53.050 0.113 0.000 0.917 121 N CB 1.515 40.047 38.487 0.074 0.000 1.219 121 N HN 0.574 nan 8.380 nan 0.000 0.525 122 A N 0.649 123.544 122.820 0.125 0.000 2.354 122 A HA 0.486 4.807 4.320 0.001 0.000 0.281 122 A C -0.113 177.524 177.584 0.088 0.000 1.174 122 A CA -0.310 51.807 52.037 0.134 0.000 0.828 122 A CB -0.064 19.002 19.000 0.109 0.000 1.099 122 A HN 0.357 nan 8.150 nan 0.000 0.516 123 V N 3.193 123.152 119.914 0.076 0.000 2.769 123 V HA 0.289 4.409 4.120 0.001 0.000 0.312 123 V C 0.932 177.044 176.094 0.029 0.000 1.058 123 V CA -0.433 61.888 62.300 0.035 0.000 0.952 123 V CB 1.784 33.610 31.823 0.005 0.000 1.019 123 V HN 0.695 nan 8.190 nan 0.000 0.445 124 V N 1.069 120.995 119.914 0.019 0.000 2.949 124 V HA 0.027 4.148 4.120 0.001 0.000 0.245 124 V C 1.190 177.286 176.094 0.003 0.000 1.086 124 V CA 1.049 63.358 62.300 0.016 0.000 1.097 124 V CB 0.455 32.288 31.823 0.017 0.000 0.762 124 V HN 0.935 nan 8.190 nan 0.000 0.470 125 S N 0.153 115.851 115.700 -0.003 0.000 2.655 125 S HA 0.224 4.694 4.470 0.001 0.000 0.265 125 S C 0.656 175.240 174.600 -0.026 0.000 1.240 125 S CA -0.412 57.781 58.200 -0.012 0.000 0.986 125 S CB 0.997 64.190 63.200 -0.011 0.000 0.985 125 S HN 0.430 nan 8.310 nan 0.000 0.562 126 E N 0.044 120.226 120.200 -0.031 0.000 2.481 126 E HA 0.113 4.463 4.350 0.001 0.000 0.195 126 E C -0.214 176.353 176.600 -0.057 0.000 1.047 126 E CA 0.483 56.855 56.400 -0.047 0.000 0.867 126 E CB 0.131 29.808 29.700 -0.039 0.000 0.858 126 E HN 0.457 nan 8.360 nan 0.000 0.513 127 K N 0.239 120.612 120.400 -0.044 0.000 2.464 127 K HA 0.297 4.618 4.320 0.001 0.000 0.253 127 K C -1.381 175.197 176.600 -0.036 0.000 0.933 127 K CA -0.683 55.577 56.287 -0.045 0.000 0.801 127 K CB 2.408 34.887 32.500 -0.034 0.000 1.271 127 K HN -0.070 nan 8.250 nan 0.000 0.430 128 C N 3.714 122.990 119.300 -0.040 0.000 2.227 128 C HA 0.160 4.621 4.460 0.001 0.000 0.333 128 C C 1.370 176.351 174.990 -0.016 0.000 1.145 128 C CA -0.168 58.835 59.018 -0.025 0.000 1.643 128 C CB -1.309 26.415 27.740 -0.027 0.000 2.185 128 C HN 0.909 nan 8.230 nan 0.000 0.497 129 E N 2.591 122.785 120.200 -0.009 0.000 2.086 129 E HA -0.248 4.103 4.350 0.001 0.000 0.200 129 E C 2.082 178.680 176.600 -0.003 0.000 1.012 129 E CA 1.682 58.079 56.400 -0.006 0.000 0.812 129 E CB 0.033 29.732 29.700 -0.002 0.000 0.743 129 E HN 0.738 nan 8.360 nan 0.000 0.453 130 R N 0.500 121.000 120.500 0.000 0.000 2.080 130 R HA -0.139 4.202 4.340 0.001 0.000 0.236 130 R C 1.331 177.632 176.300 0.002 0.000 1.137 130 R CA 1.609 57.711 56.100 0.004 0.000 0.943 130 R CB -0.059 30.247 30.300 0.008 0.000 0.846 130 R HN 0.182 nan 8.270 nan 0.000 0.431 131 D N -0.670 119.729 120.400 -0.002 0.000 2.369 131 D HA -0.011 4.630 4.640 0.001 0.000 0.211 131 D C -0.221 176.073 176.300 -0.011 0.000 1.077 131 D CA -0.012 53.985 54.000 -0.004 0.000 0.842 131 D CB -0.061 40.736 40.800 -0.005 0.000 0.947 131 D HN 0.051 nan 8.370 nan 0.000 0.509 132 N N 0.748 119.440 118.700 -0.013 0.000 2.714 132 N HA -0.188 4.552 4.740 0.001 0.000 0.252 132 N C -1.311 174.184 175.510 -0.024 0.000 1.014 132 N CA 0.268 53.308 53.050 -0.016 0.000 0.735 132 N CB -1.149 37.332 38.487 -0.010 0.000 0.924 132 N HN -0.030 nan 8.380 nan 0.000 0.540 133 V N 0.149 120.041 119.914 -0.035 0.000 2.914 133 V HA 0.367 4.487 4.120 0.001 0.000 0.314 133 V C 0.461 176.513 176.094 -0.071 0.000 1.084 133 V CA -1.031 61.238 62.300 -0.052 0.000 0.963 133 V CB 2.002 33.788 31.823 -0.062 0.000 1.025 133 V HN 0.202 nan 8.190 nan 0.000 0.432 134 E N 1.771 121.921 120.200 -0.083 0.000 2.344 134 E HA 0.319 4.669 4.350 0.001 0.000 0.270 134 E C 0.069 176.575 176.600 -0.157 0.000 1.021 134 E CA -0.184 56.157 56.400 -0.099 0.000 0.887 134 E CB 0.928 30.576 29.700 -0.086 0.000 0.997 134 E HN 0.859 nan 8.360 nan 0.000 0.429 135 T N 0.773 115.227 114.554 -0.166 0.000 2.868 135 T HA 0.372 4.722 4.350 0.001 0.000 0.292 135 T C 0.294 174.786 174.700 -0.347 0.000 1.028 135 T CA -0.657 61.285 62.100 -0.263 0.000 1.059 135 T CB 0.610 69.362 68.868 -0.193 0.000 0.991 135 T HN 0.243 nan 8.240 nan 0.000 0.531 136 L N 0.685 121.522 121.223 -0.644 0.000 2.331 136 L HA 0.659 4.999 4.340 0.001 0.000 0.268 136 L C 0.294 176.886 176.870 -0.463 0.000 1.015 136 L CA -1.031 53.437 54.840 -0.620 0.000 0.807 136 L CB 1.732 43.242 42.059 -0.915 0.000 1.293 136 L HN 0.821 nan 8.230 nan 0.000 0.451 137 E N 0.319 120.437 120.200 -0.136 0.000 2.275 137 E HA 0.285 4.635 4.350 0.001 0.000 0.270 137 E C -2.060 174.701 176.600 0.268 0.000 0.882 137 E CA -0.611 55.834 56.400 0.075 0.000 0.758 137 E CB 2.211 31.931 29.700 0.034 0.000 1.195 137 E HN 0.400 nan 8.360 nan 0.000 0.419 138 Y N 4.043 124.482 120.300 0.232 0.000 2.341 138 Y HA 0.495 5.045 4.550 0.001 0.000 0.338 138 Y C -1.682 174.304 175.900 0.144 0.000 0.965 138 Y CA -0.755 57.472 58.100 0.213 0.000 1.108 138 Y CB 1.407 40.028 38.460 0.268 0.000 1.180 138 Y HN 0.267 nan 8.280 nan 0.000 0.458 139 V N 6.904 126.496 119.914 -0.537 0.000 2.350 139 V HA 0.202 4.322 4.120 0.001 0.000 0.285 139 V C -0.234 175.418 176.094 -0.737 0.000 1.014 139 V CA -0.940 61.064 62.300 -0.493 0.000 0.831 139 V CB 1.300 33.018 31.823 -0.175 0.000 1.000 139 V HN 0.767 nan 8.190 nan 0.000 0.433 140 E N 4.970 124.764 120.200 -0.677 0.000 2.104 140 E HA 0.172 4.522 4.350 0.001 0.000 0.278 140 E C -0.357 176.206 176.600 -0.062 0.000 1.127 140 E CA -0.529 55.679 56.400 -0.321 0.000 0.897 140 E CB 0.807 30.472 29.700 -0.058 0.000 1.043 140 E HN 0.649 nan 8.360 nan 0.000 0.410 141 M N 4.587 124.225 119.600 0.062 0.000 2.084 141 M HA 0.166 4.647 4.480 0.001 0.000 0.351 141 M C -0.585 175.789 176.300 0.123 0.000 1.240 141 M CA -0.152 55.207 55.300 0.099 0.000 1.083 141 M CB 1.096 33.808 32.600 0.185 0.000 1.593 141 M HN 0.247 nan 8.290 nan 0.000 0.463 142 T N 1.249 115.817 114.554 0.022 0.000 2.944 142 T HA 0.509 4.859 4.350 0.001 0.000 0.284 142 T C 0.921 175.534 174.700 -0.144 0.000 1.010 142 T CA -0.316 61.788 62.100 0.005 0.000 1.025 142 T CB 1.079 69.953 68.868 0.010 0.000 1.079 142 T HN 0.754 nan 8.240 nan 0.000 0.516 143 S N -0.827 114.818 115.700 -0.092 0.000 2.527 143 S HA -0.020 4.451 4.470 0.001 0.000 0.222 143 S C 1.645 176.193 174.600 -0.086 0.000 0.985 143 S CA 0.400 58.502 58.200 -0.163 0.000 0.921 143 S CB -0.527 62.695 63.200 0.036 0.000 0.772 143 S HN 0.858 nan 8.310 nan 0.000 0.529 144 E N 0.711 120.884 120.200 -0.045 0.000 2.072 144 E HA -0.188 4.162 4.350 0.001 0.000 0.191 144 E C 2.211 178.791 176.600 -0.034 0.000 0.985 144 E CA 1.376 57.762 56.400 -0.024 0.000 0.801 144 E CB -0.330 29.364 29.700 -0.010 0.000 0.750 144 E HN 0.635 nan 8.360 nan 0.000 0.452 145 c N 0.590 119.158 118.600 -0.053 0.000 2.440 145 c HA -0.031 4.540 4.570 0.001 0.000 0.278 145 c C 2.457 176.523 174.090 -0.040 0.000 1.295 145 c CA 0.130 56.433 56.329 -0.044 0.000 1.738 145 c CB -0.994 41.488 42.510 -0.047 0.000 1.987 145 c HN 0.494 nan 8.230 nan 0.000 0.492 146 I N 1.239 121.742 120.570 -0.112 0.000 2.394 146 I HA -0.116 4.054 4.170 0.001 0.000 0.251 146 I C 2.504 178.662 176.117 0.067 0.000 1.136 146 I CA 1.563 62.830 61.300 -0.054 0.000 1.425 146 I CB -1.197 36.627 38.000 -0.292 0.000 1.079 146 I HN 0.503 nan 8.210 nan 0.000 0.425 147 K N 0.429 120.841 120.400 0.020 0.000 2.057 147 K HA -0.098 4.223 4.320 0.001 0.000 0.206 147 K C 2.239 178.847 176.600 0.013 0.000 1.050 147 K CA 0.934 57.238 56.287 0.029 0.000 0.935 147 K CB -0.077 32.432 32.500 0.015 0.000 0.715 147 K HN 0.233 nan 8.250 nan 0.000 0.439 148 R N -0.065 120.442 120.500 0.013 0.000 2.091 148 R HA -0.124 4.217 4.340 0.001 0.000 0.238 148 R C 2.446 178.762 176.300 0.026 0.000 1.136 148 R CA 1.523 57.631 56.100 0.014 0.000 0.959 148 R CB -0.500 29.807 30.300 0.012 0.000 0.856 148 R HN 0.322 nan 8.270 nan 0.000 0.437 149 G N 0.862 109.701 108.800 0.064 0.000 2.408 149 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 149 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 149 G C 1.274 176.162 174.900 -0.021 0.000 1.150 149 G CA 0.064 45.231 45.100 0.111 0.000 0.776 149 G HN 0.115 nan 8.290 nan 0.000 0.542 150 L N 0.745 121.908 121.223 -0.100 0.000 2.201 150 L HA 0.091 4.431 4.340 0.001 0.000 0.212 150 L C 2.505 179.243 176.870 -0.219 0.000 1.105 150 L CA 1.356 55.988 54.840 -0.346 0.000 0.775 150 L CB -0.532 41.388 42.059 -0.231 0.000 0.913 150 L HN 0.357 nan 8.230 nan 0.000 0.440 151 E N -1.285 118.852 120.200 -0.104 0.000 2.001 151 E HA -0.213 4.137 4.350 0.001 0.000 0.193 151 E C 2.027 178.582 176.600 -0.074 0.000 0.994 151 E CA 1.094 57.450 56.400 -0.072 0.000 0.815 151 E CB -0.205 29.477 29.700 -0.031 0.000 0.770 151 E HN 0.414 nan 8.360 nan 0.000 0.453 152 Q N 0.171 119.948 119.800 -0.038 0.000 2.156 152 Q HA -0.221 4.119 4.340 0.001 0.000 0.211 152 Q C 2.487 178.455 176.000 -0.055 0.000 0.995 152 Q CA 2.292 58.086 55.803 -0.016 0.000 0.877 152 Q CB -1.071 27.686 28.738 0.032 0.000 0.920 152 Q HN 0.504 nan 8.270 nan 0.000 0.416 153 T N -1.681 112.805 114.554 -0.114 0.000 2.759 153 T HA -0.170 4.181 4.350 0.001 0.000 0.269 153 T C 1.949 176.549 174.700 -0.165 0.000 1.042 153 T CA 1.273 63.273 62.100 -0.167 0.000 1.140 153 T CB -0.174 68.467 68.868 -0.378 0.000 0.864 153 T HN 0.183 nan 8.240 nan 0.000 0.455 154 R N 1.325 121.724 120.500 -0.169 0.000 2.082 154 R HA -0.059 4.282 4.340 0.001 0.000 0.234 154 R C 2.583 178.820 176.300 -0.106 0.000 1.136 154 R CA 1.891 57.910 56.100 -0.135 0.000 0.935 154 R CB -0.348 29.883 30.300 -0.115 0.000 0.842 154 R HN 0.407 nan 8.270 nan 0.000 0.430 155 N N 0.587 119.234 118.700 -0.087 0.000 2.149 155 N HA -0.190 4.551 4.740 0.001 0.000 0.188 155 N C 1.583 177.035 175.510 -0.097 0.000 1.019 155 N CA 0.899 53.900 53.050 -0.083 0.000 0.857 155 N CB -0.373 38.087 38.487 -0.045 0.000 0.997 155 N HN 0.124 nan 8.380 nan 0.000 0.426 156 L N 1.044 122.211 121.223 -0.093 0.000 1.994 156 L HA -0.058 4.283 4.340 0.001 0.000 0.208 156 L C 2.027 178.812 176.870 -0.141 0.000 1.071 156 L CA 1.289 56.053 54.840 -0.127 0.000 0.745 156 L CB -0.802 41.183 42.059 -0.123 0.000 0.892 156 L HN -0.084 nan 8.230 nan 0.000 0.431 157 V N -0.049 119.795 119.914 -0.117 0.000 2.469 157 V HA -0.320 3.801 4.120 0.001 0.000 0.251 157 V C 2.568 178.614 176.094 -0.081 0.000 1.064 157 V CA 1.927 64.170 62.300 -0.096 0.000 1.066 157 V CB -0.758 31.012 31.823 -0.089 0.000 0.667 157 V HN 0.607 nan 8.190 nan 0.000 0.461 158 E N 0.398 120.542 120.200 -0.093 0.000 2.007 158 E HA -0.220 4.131 4.350 0.001 0.000 0.194 158 E C 2.236 178.784 176.600 -0.088 0.000 0.999 158 E CA 1.894 58.237 56.400 -0.095 0.000 0.811 158 E CB -0.205 29.423 29.700 -0.120 0.000 0.762 158 E HN 0.570 nan 8.360 nan 0.000 0.450 159 I N 1.136 121.641 120.570 -0.107 0.000 2.248 159 I HA -0.319 3.852 4.170 0.001 0.000 0.248 159 I C 2.501 178.687 176.117 0.115 0.000 1.107 159 I CA 0.963 62.236 61.300 -0.045 0.000 1.373 159 I CB -0.308 37.677 38.000 -0.026 0.000 1.055 159 I HN 0.278 nan 8.210 nan 0.000 0.418 160 L N 0.104 121.345 121.223 0.031 0.000 2.056 160 L HA -0.177 4.163 4.340 0.001 0.000 0.207 160 L C 2.477 179.403 176.870 0.093 0.000 1.078 160 L CA 1.510 56.384 54.840 0.056 0.000 0.749 160 L CB -0.421 41.587 42.059 -0.085 0.000 0.901 160 L HN 0.271 nan 8.230 nan 0.000 0.433 161 E N -0.380 119.837 120.200 0.028 0.000 2.075 161 E HA -0.138 4.212 4.350 0.001 0.000 0.190 161 E C 1.705 178.311 176.600 0.010 0.000 0.969 161 E CA 0.776 57.188 56.400 0.020 0.000 0.815 161 E CB 0.083 29.777 29.700 -0.009 0.000 0.776 161 E HN 0.383 nan 8.360 nan 0.000 0.457 162 D N 1.060 121.448 120.400 -0.020 0.000 2.084 162 D HA -0.129 4.511 4.640 0.001 0.000 0.196 162 D C 1.479 177.740 176.300 -0.066 0.000 0.985 162 D CA 1.197 55.166 54.000 -0.051 0.000 0.826 162 D CB -0.197 40.551 40.800 -0.087 0.000 0.978 162 D HN 0.076 nan 8.370 nan 0.000 0.456 163 D N -0.673 119.685 120.400 -0.071 0.000 2.144 163 D HA -0.017 4.624 4.640 0.001 0.000 0.207 163 D C 1.694 177.832 176.300 -0.271 0.000 0.970 163 D CA 0.539 54.425 54.000 -0.189 0.000 0.853 163 D CB -0.468 40.200 40.800 -0.219 0.000 1.007 163 D HN 0.218 nan 8.370 nan 0.000 0.469 164 F N 0.181 120.105 119.950 -0.044 0.000 2.776 164 F HA 0.263 4.790 4.527 0.001 0.000 0.300 164 F C 1.725 177.509 175.800 -0.027 0.000 1.116 164 F CA 0.250 58.224 58.000 -0.044 0.000 1.375 164 F CB 0.120 39.104 39.000 -0.027 0.000 1.109 164 F HN 0.008 nan 8.300 nan 0.000 0.585 165 G N 1.624 110.491 108.800 0.111 0.000 2.283 165 G HA2 -0.308 3.653 3.960 0.001 0.000 0.280 165 G HA3 -0.308 3.653 3.960 0.001 0.000 0.280 165 G C 0.269 175.216 174.900 0.079 0.000 1.029 165 G CA 0.160 45.298 45.100 0.064 0.000 0.840 165 G HN 0.311 nan 8.290 nan 0.000 0.505 166 L N -1.610 119.675 121.223 0.103 0.000 2.488 166 L HA 0.573 4.914 4.340 0.001 0.000 0.249 166 L C 0.986 177.885 176.870 0.049 0.000 1.151 166 L CA -0.639 54.247 54.840 0.075 0.000 0.806 166 L CB 0.815 42.917 42.059 0.072 0.000 1.261 166 L HN 0.007 nan 8.230 nan 0.000 0.484 167 K N 1.536 121.963 120.400 0.045 0.000 2.679 167 K HA 0.308 4.629 4.320 0.001 0.000 0.188 167 K C -2.393 174.230 176.600 0.039 0.000 1.055 167 K CA -1.538 54.770 56.287 0.036 0.000 1.006 167 K CB 0.812 33.336 32.500 0.041 0.000 1.317 167 K HN 0.250 nan 8.250 nan 0.000 0.584 168 P HA 0.078 nan 4.420 nan 0.000 0.272 168 P C -0.966 176.346 177.300 0.020 0.000 1.230 168 P CA -0.323 62.799 63.100 0.037 0.000 0.788 168 P CB 0.814 32.520 31.700 0.010 0.000 0.949 169 K N 0.732 121.155 120.400 0.038 0.000 2.502 169 K HA 0.447 4.768 4.320 0.001 0.000 0.254 169 K C -0.995 175.531 176.600 -0.124 0.000 0.947 169 K CA -0.875 55.376 56.287 -0.059 0.000 0.834 169 K CB 1.903 34.411 32.500 0.014 0.000 1.112 169 K HN 0.134 nan 8.250 nan 0.000 0.427 170 V N 3.759 123.535 119.914 -0.230 0.000 2.567 170 V HA 0.398 4.518 4.120 0.001 0.000 0.289 170 V C -0.833 175.093 176.094 -0.280 0.000 1.049 170 V CA -0.451 61.773 62.300 -0.127 0.000 0.969 170 V CB 0.474 32.241 31.823 -0.094 0.000 0.995 170 V HN 0.595 nan 8.190 nan 0.000 0.471 171 Y N 2.604 123.039 120.300 0.226 0.000 2.504 171 Y HA 0.458 5.008 4.550 0.001 0.000 0.344 171 Y C -0.357 175.672 175.900 0.215 0.000 1.023 171 Y CA -0.900 57.331 58.100 0.218 0.000 1.020 171 Y CB 1.786 40.345 38.460 0.165 0.000 1.282 171 Y HN 0.581 nan 8.280 nan 0.000 0.454 172 F N 2.714 122.733 119.950 0.115 0.000 2.543 172 F HA 0.078 4.606 4.527 0.001 0.000 0.375 172 F C 1.620 177.206 175.800 -0.358 0.000 1.075 172 F CA -0.163 57.624 58.000 -0.355 0.000 1.225 172 F CB 1.132 40.044 39.000 -0.147 0.000 1.099 172 F HN 0.622 nan 8.300 nan 0.000 0.561 173 S N 4.145 119.156 115.700 -1.148 0.000 2.420 173 S HA -0.035 4.436 4.470 0.001 0.000 0.237 173 S C 1.726 175.788 174.600 -0.897 0.000 1.023 173 S CA 1.416 58.922 58.200 -1.156 0.000 0.991 173 S CB -0.857 61.728 63.200 -1.024 0.000 0.792 173 S HN 1.867 nan 8.310 nan 0.000 0.488 174 G N 0.674 108.498 108.800 -1.627 0.000 2.218 174 G HA2 -0.261 3.699 3.960 0.001 0.000 0.216 174 G HA3 -0.261 3.699 3.960 0.001 0.000 0.216 174 G C 0.579 174.961 174.900 -0.863 0.000 0.994 174 G CA 0.590 45.134 45.100 -0.926 0.000 0.637 174 G HN 0.709 nan 8.290 nan 0.000 0.505 175 N N -0.723 117.336 118.700 -1.069 0.000 3.458 175 N HA 0.207 4.948 4.740 0.001 0.000 0.228 175 N C 1.652 177.073 175.510 -0.149 0.000 1.248 175 N CA 0.693 53.441 53.050 -0.503 0.000 1.187 175 N CB -0.211 37.817 38.487 -0.764 0.000 1.130 175 N HN 0.133 nan 8.380 nan 0.000 0.812 176 R N -0.448 119.923 120.500 -0.216 0.000 2.265 176 R HA 0.454 4.794 4.340 0.001 0.000 0.194 176 R C 0.481 176.749 176.300 -0.054 0.000 0.931 176 R CA 0.593 56.657 56.100 -0.060 0.000 1.032 176 R CB 0.859 31.144 30.300 -0.026 0.000 0.980 176 R HN 0.326 nan 8.270 nan 0.000 0.497 177 G N -0.663 108.016 108.800 -0.202 0.000 2.726 177 G HA2 0.399 4.359 3.960 0.001 0.000 0.198 177 G HA3 0.399 4.359 3.960 0.001 0.000 0.198 177 G C -1.445 173.129 174.900 -0.543 0.000 1.195 177 G CA -0.567 44.447 45.100 -0.142 0.000 0.951 177 G HN -0.014 nan 8.290 nan 0.000 0.532 178 F N -0.361 119.517 119.950 -0.120 0.000 2.629 178 F HA 0.716 5.244 4.527 0.001 0.000 0.316 178 F C -0.705 175.039 175.800 -0.093 0.000 1.081 178 F CA -0.782 57.117 58.000 -0.167 0.000 0.954 178 F CB 2.591 41.560 39.000 -0.052 0.000 1.337 178 F HN 0.235 nan 8.300 nan 0.000 0.474 179 H N 0.658 119.913 119.070 0.309 0.000 2.840 179 H HA 0.583 5.140 4.556 0.001 0.000 0.340 179 H C -1.203 174.305 175.328 0.299 0.000 1.004 179 H CA -0.888 55.306 56.048 0.242 0.000 1.288 179 H CB 1.504 31.362 29.762 0.160 0.000 1.607 179 H HN 0.264 nan 8.280 nan 0.000 0.522 180 V N 3.539 123.682 119.914 0.382 0.000 2.483 180 V HA 0.399 4.520 4.120 0.001 0.000 0.295 180 V C 0.140 176.432 176.094 0.330 0.000 1.035 180 V CA -0.686 61.797 62.300 0.305 0.000 0.896 180 V CB 1.899 33.844 31.823 0.204 0.000 0.986 180 V HN 0.757 nan 8.190 nan 0.000 0.447 181 Q N 3.348 123.325 119.800 0.294 0.000 2.315 181 Q HA 0.678 5.018 4.340 0.001 0.000 0.273 181 Q C -2.265 173.846 176.000 0.184 0.000 1.053 181 Q CA -0.612 55.335 55.803 0.240 0.000 0.817 181 Q CB 2.612 31.489 28.738 0.232 0.000 1.326 181 Q HN 0.500 nan 8.270 nan 0.000 0.423 182 V N 3.542 123.534 119.914 0.129 0.000 2.347 182 V HA 0.207 4.327 4.120 0.001 0.000 0.280 182 V C -0.619 175.470 176.094 -0.007 0.000 1.021 182 V CA -0.610 61.734 62.300 0.073 0.000 0.847 182 V CB 1.487 33.351 31.823 0.069 0.000 0.990 182 V HN 0.817 nan 8.190 nan 0.000 0.444 183 D N 3.344 123.737 120.400 -0.013 0.000 2.934 183 D HA 0.091 4.732 4.640 0.001 0.000 0.237 183 D C 0.629 176.727 176.300 -0.338 0.000 1.158 183 D CA 0.016 53.919 54.000 -0.161 0.000 0.971 183 D CB -0.001 40.820 40.800 0.035 0.000 1.123 183 D HN 0.727 nan 8.370 nan 0.000 0.467 184 c N -0.187 118.244 118.600 -0.280 0.000 2.566 184 c HA 0.277 4.847 4.570 0.001 0.000 0.393 184 c C 1.123 174.994 174.090 -0.364 0.000 1.309 184 c CA -0.605 55.603 56.329 -0.201 0.000 1.801 184 c CB -0.952 41.507 42.510 -0.084 0.000 2.493 184 c HN 0.456 nan 8.230 nan 0.000 0.575 185 Y N 2.522 122.821 120.300 -0.000 0.000 2.444 185 Y HA 0.292 4.842 4.550 0.001 0.000 0.252 185 Y C 2.079 177.962 175.900 -0.028 0.000 1.091 185 Y CA 0.475 58.560 58.100 -0.025 0.000 1.276 185 Y CB -0.189 38.256 38.460 -0.025 0.000 1.170 185 Y HN 0.943 nan 8.280 nan 0.000 0.517 186 G N 0.540 109.406 108.800 0.110 0.000 2.335 186 G HA2 -0.178 3.782 3.960 0.001 0.000 0.285 186 G HA3 -0.178 3.782 3.960 0.001 0.000 0.285 186 G C 0.876 175.797 174.900 0.036 0.000 1.448 186 G CA 0.055 45.195 45.100 0.066 0.000 1.070 186 G HN 0.202 nan 8.290 nan 0.000 0.564 187 N N -0.988 117.730 118.700 0.030 0.000 2.573 187 N HA -0.105 4.636 4.740 0.001 0.000 0.187 187 N C 1.940 177.467 175.510 0.028 0.000 1.107 187 N CA 0.771 53.835 53.050 0.025 0.000 0.918 187 N CB -0.484 38.019 38.487 0.027 0.000 0.966 187 N HN 0.418 nan 8.380 nan 0.000 0.448 188 c N 1.113 119.727 118.600 0.025 0.000 2.436 188 c HA 0.053 4.623 4.570 0.001 0.000 0.277 188 c C 2.696 176.794 174.090 0.013 0.000 1.241 188 c CA 1.142 57.481 56.329 0.018 0.000 1.721 188 c CB -1.141 41.373 42.510 0.007 0.000 2.043 188 c HN 0.463 nan 8.230 nan 0.000 0.472 189 A N 0.021 122.834 122.820 -0.012 0.000 2.194 189 A HA -0.051 4.269 4.320 0.001 0.000 0.220 189 A C 1.963 179.578 177.584 0.052 0.000 1.162 189 A CA 1.689 53.709 52.037 -0.028 0.000 0.674 189 A CB -0.654 18.291 19.000 -0.093 0.000 0.789 189 A HN 0.759 nan 8.150 nan 0.000 0.470 190 L N -0.568 120.701 121.223 0.076 0.000 2.607 190 L HA 0.230 4.570 4.340 0.001 0.000 0.228 190 L C -0.076 176.925 176.870 0.217 0.000 1.123 190 L CA -0.486 54.469 54.840 0.193 0.000 0.890 190 L CB -0.055 42.060 42.059 0.094 0.000 1.103 190 L HN 0.250 nan 8.230 nan 0.000 0.468 191 L N 1.164 122.465 121.223 0.130 0.000 2.601 191 L HA -0.071 4.270 4.340 0.001 0.000 0.277 191 L C 0.254 177.153 176.870 0.048 0.000 1.219 191 L CA 0.093 54.975 54.840 0.071 0.000 0.915 191 L CB -0.102 41.975 42.059 0.030 0.000 1.160 191 L HN 0.107 nan 8.230 nan 0.000 0.494 192 D N 1.120 121.529 120.400 0.015 0.000 2.361 192 D HA -0.032 4.608 4.640 0.001 0.000 0.239 192 D C 1.263 177.516 176.300 -0.078 0.000 1.200 192 D CA 0.283 54.254 54.000 -0.048 0.000 0.915 192 D CB 1.062 41.841 40.800 -0.034 0.000 1.170 192 D HN 0.626 nan 8.370 nan 0.000 0.444 193 S N 0.524 116.148 115.700 -0.128 0.000 2.400 193 S HA -0.213 4.257 4.470 0.001 0.000 0.232 193 S C 1.134 175.688 174.600 -0.075 0.000 1.025 193 S CA 1.297 59.425 58.200 -0.121 0.000 0.993 193 S CB -0.013 63.101 63.200 -0.143 0.000 0.808 193 S HN 0.349 nan 8.310 nan 0.000 0.478 194 D N 1.424 121.791 120.400 -0.055 0.000 2.149 194 D HA 0.011 4.651 4.640 0.001 0.000 0.201 194 D C 2.147 178.442 176.300 -0.009 0.000 0.972 194 D CA 1.183 55.165 54.000 -0.030 0.000 0.835 194 D CB -0.367 40.418 40.800 -0.024 0.000 0.966 194 D HN 0.678 nan 8.370 nan 0.000 0.476 195 E N 0.447 120.644 120.200 -0.006 0.000 2.106 195 E HA -0.102 4.248 4.350 0.001 0.000 0.192 195 E C 2.194 178.803 176.600 0.014 0.000 0.984 195 E CA 0.517 56.926 56.400 0.015 0.000 0.806 195 E CB 0.077 29.788 29.700 0.018 0.000 0.750 195 E HN 0.164 nan 8.360 nan 0.000 0.458 196 R N 1.053 121.542 120.500 -0.018 0.000 2.073 196 R HA -0.140 4.200 4.340 0.001 0.000 0.234 196 R C 2.377 178.668 176.300 -0.015 0.000 1.134 196 R CA 1.466 57.541 56.100 -0.041 0.000 0.952 196 R CB -0.155 30.091 30.300 -0.090 0.000 0.850 196 R HN -0.017 nan 8.270 nan 0.000 0.433 197 K N 0.637 121.028 120.400 -0.014 0.000 2.211 197 K HA -0.179 4.141 4.320 0.001 0.000 0.204 197 K C 1.524 178.158 176.600 0.056 0.000 1.047 197 K CA 1.331 57.623 56.287 0.008 0.000 0.935 197 K CB 0.176 32.671 32.500 -0.008 0.000 0.728 197 K HN 0.077 nan 8.250 nan 0.000 0.452 198 E N 0.975 121.216 120.200 0.068 0.000 2.015 198 E HA -0.179 4.172 4.350 0.001 0.000 0.191 198 E C 2.095 178.812 176.600 0.196 0.000 0.991 198 E CA 1.398 57.867 56.400 0.116 0.000 0.802 198 E CB -0.343 29.418 29.700 0.101 0.000 0.759 198 E HN 0.402 nan 8.360 nan 0.000 0.447 199 I N 1.539 122.220 120.570 0.184 0.000 2.194 199 I HA -0.321 3.849 4.170 0.001 0.000 0.246 199 I C 2.552 178.874 176.117 0.341 0.000 1.093 199 I CA 1.310 62.766 61.300 0.260 0.000 1.355 199 I CB -0.499 37.545 38.000 0.073 0.000 1.046 199 I HN 0.011 nan 8.210 nan 0.000 0.413 200 A N 0.656 123.618 122.820 0.236 0.000 1.865 200 A HA -0.261 4.059 4.320 0.001 0.000 0.217 200 A C 2.243 179.961 177.584 0.224 0.000 1.191 200 A CA 2.048 54.229 52.037 0.240 0.000 0.623 200 A CB -0.699 18.365 19.000 0.106 0.000 0.826 200 A HN 0.497 nan 8.150 nan 0.000 0.444 201 E N -1.992 118.316 120.200 0.179 0.000 2.150 201 E HA -0.185 4.166 4.350 0.001 0.000 0.193 201 E C 1.825 178.531 176.600 0.176 0.000 0.985 201 E CA 1.257 57.736 56.400 0.132 0.000 0.814 201 E CB -0.271 29.484 29.700 0.091 0.000 0.752 201 E HN 0.804 nan 8.360 nan 0.000 0.466 202 Y N 1.119 121.533 120.300 0.190 0.000 2.133 202 Y HA -0.225 4.325 4.550 0.001 0.000 0.287 202 Y C 2.166 178.312 175.900 0.411 0.000 1.134 202 Y CA 1.238 59.513 58.100 0.291 0.000 1.133 202 Y CB -0.286 38.426 38.460 0.420 0.000 0.987 202 Y HN -0.207 nan 8.280 nan 0.000 0.502 203 V N 0.772 120.983 119.914 0.494 0.000 2.720 203 V HA -0.316 3.804 4.120 0.001 0.000 0.256 203 V C 2.042 178.297 176.094 0.267 0.000 1.082 203 V CA 2.093 64.617 62.300 0.373 0.000 1.101 203 V CB -0.635 31.336 31.823 0.246 0.000 0.693 203 V HN 0.512 nan 8.190 nan 0.000 0.479 204 M N -0.420 119.281 119.600 0.169 0.000 2.561 204 M HA 0.254 4.735 4.480 0.001 0.000 0.238 204 M C 1.434 177.693 176.300 -0.068 0.000 1.131 204 M CA 0.837 56.180 55.300 0.072 0.000 1.046 204 M CB 0.175 32.804 32.600 0.048 0.000 1.532 204 M HN 0.456 nan 8.290 nan 0.000 0.497 205 G N 1.502 110.172 108.800 -0.217 0.000 2.295 205 G HA2 -0.221 3.740 3.960 0.001 0.000 0.287 205 G HA3 -0.221 3.740 3.960 0.001 0.000 0.287 205 G C 0.490 175.138 174.900 -0.419 0.000 1.055 205 G CA -0.123 44.567 45.100 -0.683 0.000 0.922 205 G HN 0.329 nan 8.290 nan 0.000 0.503 206 I N 0.792 121.218 120.570 -0.240 0.000 2.146 206 I HA -0.008 4.162 4.170 0.001 0.000 0.231 206 I C 2.879 178.898 176.117 -0.164 0.000 1.063 206 I CA 2.222 63.432 61.300 -0.151 0.000 1.340 206 I CB -1.529 36.433 38.000 -0.063 0.000 1.100 206 I HN 0.285 nan 8.210 nan 0.000 0.403 207 G N 0.933 109.660 108.800 -0.122 0.000 2.534 207 G HA2 0.005 3.965 3.960 0.001 0.000 0.217 207 G HA3 0.005 3.965 3.960 0.001 0.000 0.217 207 G C 0.773 175.575 174.900 -0.164 0.000 1.128 207 G CA -0.069 44.970 45.100 -0.102 0.000 0.784 207 G HN 0.179 nan 8.290 nan 0.000 0.542 208 V N 3.241 122.981 119.914 -0.290 0.000 2.644 208 V HA 0.078 4.199 4.120 0.001 0.000 0.305 208 V C -1.052 174.826 176.094 -0.360 0.000 1.053 208 V CA -0.931 61.127 62.300 -0.402 0.000 1.186 208 V CB 0.631 31.896 31.823 -0.930 0.000 0.895 208 V HN 0.243 nan 8.190 nan 0.000 0.490 209 P HA 0.402 nan 4.420 nan 0.000 0.279 209 P C -0.020 176.933 177.300 -0.578 0.000 1.276 209 P CA -0.286 62.545 63.100 -0.448 0.000 0.801 209 P CB 1.020 32.402 31.700 -0.531 0.000 1.127 210 G N -0.947 107.576 108.800 -0.462 0.000 2.477 210 G HA2 0.448 4.409 3.960 0.001 0.000 0.304 210 G HA3 0.448 4.409 3.960 0.001 0.000 0.304 210 G C -1.479 173.134 174.900 -0.479 0.000 1.175 210 G CA -0.444 44.466 45.100 -0.317 0.000 0.907 210 G HN 0.423 nan 8.290 nan 0.000 0.509 211 Y N 1.274 121.588 120.300 0.025 0.000 2.658 211 Y HA 0.272 4.822 4.550 0.001 0.000 0.362 211 Y C -1.501 174.413 175.900 0.022 0.000 1.017 211 Y CA -1.475 56.642 58.100 0.029 0.000 1.134 211 Y CB 1.895 40.385 38.460 0.050 0.000 1.144 211 Y HN 0.413 nan 8.280 nan 0.000 0.655 212 P HA -0.290 nan 4.420 nan 0.000 0.222 212 P C 1.728 179.071 177.300 0.072 0.000 1.159 212 P CA 2.497 65.634 63.100 0.061 0.000 0.920 212 P CB 0.331 32.049 31.700 0.030 0.000 0.793 213 G N -0.979 107.870 108.800 0.081 0.000 2.605 213 G HA2 0.091 4.052 3.960 0.001 0.000 0.215 213 G HA3 0.091 4.052 3.960 0.001 0.000 0.215 213 G C 0.692 175.630 174.900 0.064 0.000 1.279 213 G CA 0.550 45.687 45.100 0.061 0.000 0.831 213 G HN 0.589 nan 8.290 nan 0.000 0.560 214 G N -0.017 108.827 108.800 0.074 0.000 2.969 214 G HA2 0.109 4.070 3.960 0.001 0.000 0.303 214 G HA3 0.109 4.070 3.960 0.001 0.000 0.303 214 G C 0.471 175.387 174.900 0.027 0.000 0.230 214 G CA 0.780 45.908 45.100 0.046 0.000 1.225 214 G HN 1.454 nan 8.290 nan 0.000 0.295 215 S N 1.039 116.739 115.700 0.001 0.000 2.632 215 S HA 0.345 4.816 4.470 0.001 0.000 0.271 215 S C 1.102 175.697 174.600 -0.008 0.000 1.260 215 S CA 0.216 58.414 58.200 -0.003 0.000 1.010 215 S CB 1.732 64.924 63.200 -0.013 0.000 0.965 215 S HN 0.705 nan 8.310 nan 0.000 0.534 216 E N 0.946 121.142 120.200 -0.006 0.000 2.333 216 E HA -0.093 4.258 4.350 0.001 0.000 0.198 216 E C 0.726 177.308 176.600 -0.029 0.000 1.007 216 E CA 0.641 57.034 56.400 -0.011 0.000 0.845 216 E CB -0.170 29.525 29.700 -0.009 0.000 0.766 216 E HN 0.580 nan 8.360 nan 0.000 0.507 217 N N 0.524 119.205 118.700 -0.031 0.000 2.314 217 N HA 0.093 4.834 4.740 0.001 0.000 0.200 217 N C 0.076 175.554 175.510 -0.053 0.000 1.135 217 N CA -0.012 53.014 53.050 -0.040 0.000 0.835 217 N CB 0.511 38.979 38.487 -0.032 0.000 0.989 217 N HN 0.025 nan 8.380 nan 0.000 0.478 218 A N 2.245 125.028 122.820 -0.061 0.000 2.387 218 A HA 0.246 4.567 4.320 0.001 0.000 0.251 218 A C -1.962 175.562 177.584 -0.100 0.000 1.113 218 A CA -0.463 51.522 52.037 -0.086 0.000 0.794 218 A CB -0.197 18.734 19.000 -0.116 0.000 1.069 218 A HN 0.017 nan 8.150 nan 0.000 0.506 219 P HA 0.494 nan 4.420 nan 0.000 0.192 219 P C -0.092 177.129 177.300 -0.132 0.000 1.882 219 P CA 0.538 63.571 63.100 -0.113 0.000 1.239 219 P CB 0.560 32.206 31.700 -0.090 0.000 1.681 220 G N 0.983 109.683 108.800 -0.165 0.000 2.334 220 G HA2 -0.078 3.882 3.960 0.001 0.000 0.249 220 G HA3 -0.078 3.882 3.960 0.001 0.000 0.249 220 G C -0.520 174.247 174.900 -0.222 0.000 1.327 220 G CA -0.667 44.323 45.100 -0.183 0.000 0.979 220 G HN 0.139 nan 8.290 nan 0.000 0.471 221 W N 0.368 121.633 121.300 -0.059 0.000 2.387 221 W HA 0.029 4.690 4.660 0.001 0.000 0.272 221 W C 2.620 179.114 176.519 -0.043 0.000 1.224 221 W CA 1.356 58.702 57.345 0.002 0.000 1.210 221 W CB -0.222 29.317 29.460 0.132 0.000 1.125 221 W HN 0.339 nan 8.180 nan 0.000 0.572 222 V N 0.357 120.102 119.914 -0.282 0.000 2.233 222 V HA -0.289 3.832 4.120 0.001 0.000 0.247 222 V C 2.367 178.399 176.094 -0.104 0.000 1.050 222 V CA 2.194 64.154 62.300 -0.566 0.000 1.010 222 V CB -1.607 29.831 31.823 -0.640 0.000 0.637 222 V HN 0.345 nan 8.190 nan 0.000 0.444 223 G N -0.959 107.781 108.800 -0.100 0.000 2.424 223 G HA2 -0.248 3.712 3.960 0.001 0.000 0.214 223 G HA3 -0.248 3.712 3.960 0.001 0.000 0.214 223 G C 1.666 176.563 174.900 -0.005 0.000 1.202 223 G CA 0.845 45.916 45.100 -0.049 0.000 0.793 223 G HN 0.381 nan 8.290 nan 0.000 0.534 224 R N 0.220 120.693 120.500 -0.045 0.000 2.133 224 R HA -0.181 4.159 4.340 0.001 0.000 0.245 224 R C 2.647 179.031 176.300 0.139 0.000 1.137 224 R CA 1.924 58.002 56.100 -0.038 0.000 0.947 224 R CB -0.098 30.025 30.300 -0.294 0.000 0.865 224 R HN 0.104 nan 8.270 nan 0.000 0.437 225 K N 0.464 121.048 120.400 0.306 0.000 2.032 225 K HA -0.119 4.202 4.320 0.001 0.000 0.209 225 K C 1.606 178.309 176.600 0.171 0.000 1.048 225 K CA 1.387 57.859 56.287 0.308 0.000 0.927 225 K CB -0.621 32.103 32.500 0.373 0.000 0.712 225 K HN 0.386 nan 8.250 nan 0.000 0.441 226 N N 0.980 119.765 118.700 0.143 0.000 2.571 226 N HA -0.071 4.669 4.740 0.001 0.000 0.189 226 N C 1.030 176.572 175.510 0.055 0.000 1.154 226 N CA 0.386 53.488 53.050 0.088 0.000 0.907 226 N CB 0.143 38.675 38.487 0.076 0.000 0.977 226 N HN 0.212 nan 8.380 nan 0.000 0.449 227 R N -0.430 120.102 120.500 0.053 0.000 2.393 227 R HA 0.136 4.476 4.340 0.001 0.000 0.244 227 R C 0.984 177.304 176.300 0.034 0.000 0.920 227 R CA 0.310 56.426 56.100 0.027 0.000 1.076 227 R CB 0.625 30.925 30.300 0.001 0.000 1.119 227 R HN 0.183 nan 8.270 nan 0.000 0.524 228 G N 1.434 110.266 108.800 0.054 0.000 2.284 228 G HA2 -0.263 3.698 3.960 0.001 0.000 0.230 228 G HA3 -0.263 3.698 3.960 0.001 0.000 0.230 228 G C 0.299 175.243 174.900 0.074 0.000 1.021 228 G CA -0.427 44.704 45.100 0.051 0.000 0.619 228 G HN 0.218 nan 8.290 nan 0.000 0.510 229 I N 2.783 123.409 120.570 0.095 0.000 2.517 229 I HA 0.183 4.353 4.170 0.001 0.000 0.285 229 I C 1.027 177.303 176.117 0.263 0.000 1.106 229 I CA 0.365 61.752 61.300 0.145 0.000 1.402 229 I CB 0.737 38.803 38.000 0.109 0.000 1.399 229 I HN 0.415 nan 8.210 nan 0.000 0.535 230 N N 5.368 124.185 118.700 0.195 0.000 2.235 230 N HA 0.277 5.018 4.740 0.001 0.000 0.231 230 N C -0.137 175.374 175.510 0.002 0.000 1.177 230 N CA -0.204 52.909 53.050 0.104 0.000 0.874 230 N CB 1.204 39.703 38.487 0.020 0.000 1.097 230 N HN 0.741 nan 8.380 nan 0.000 0.518 231 G N -0.475 108.444 108.800 0.199 0.000 2.521 231 G HA2 0.081 4.042 3.960 0.001 0.000 0.589 231 G HA3 0.081 4.042 3.960 0.001 0.000 0.589 231 G C -1.497 173.512 174.900 0.182 0.000 1.501 231 G CA -0.685 44.507 45.100 0.153 0.000 0.887 231 G HN 0.099 nan 8.290 nan 0.000 0.654 232 V N 1.261 121.297 119.914 0.203 0.000 2.649 232 V HA 0.525 4.646 4.120 0.001 0.000 0.292 232 V C 1.011 177.169 176.094 0.107 0.000 1.055 232 V CA 0.069 62.447 62.300 0.130 0.000 1.023 232 V CB 1.655 33.539 31.823 0.102 0.000 0.992 232 V HN 0.838 nan 8.190 nan 0.000 0.480 233 T N 6.812 121.429 114.554 0.105 0.000 3.005 233 T HA 0.518 4.869 4.350 0.001 0.000 0.323 233 T C -0.054 174.716 174.700 0.117 0.000 1.131 233 T CA 0.168 62.335 62.100 0.113 0.000 0.977 233 T CB -0.528 68.441 68.868 0.167 0.000 1.055 233 T HN 0.340 nan 8.240 nan 0.000 0.562 234 I N 1.273 121.908 120.570 0.108 0.000 3.133 234 I HA 0.440 4.610 4.170 0.001 0.000 0.311 234 I C -0.194 175.973 176.117 0.084 0.000 1.072 234 I CA -1.143 60.236 61.300 0.132 0.000 1.015 234 I CB 1.900 40.020 38.000 0.200 0.000 1.233 234 I HN 0.282 nan 8.210 nan 0.000 0.473 235 D N 1.707 122.155 120.400 0.080 0.000 2.443 235 D HA 0.105 4.746 4.640 0.001 0.000 0.221 235 D C 0.970 177.279 176.300 0.015 0.000 1.097 235 D CA -0.328 53.690 54.000 0.030 0.000 0.865 235 D CB 0.887 41.700 40.800 0.022 0.000 1.034 235 D HN 0.593 nan 8.370 nan 0.000 0.511 236 E N 2.782 122.985 120.200 0.006 0.000 2.070 236 E HA -0.315 4.036 4.350 0.001 0.000 0.197 236 E C 1.074 177.644 176.600 -0.051 0.000 1.004 236 E CA 0.794 57.190 56.400 -0.006 0.000 0.805 236 E CB -0.167 29.531 29.700 -0.003 0.000 0.744 236 E HN 0.375 nan 8.360 nan 0.000 0.451 237 Q N 0.690 120.458 119.800 -0.054 0.000 2.224 237 Q HA -0.190 4.151 4.340 0.001 0.000 0.213 237 Q C 2.528 178.466 176.000 -0.103 0.000 0.998 237 Q CA 1.684 57.443 55.803 -0.074 0.000 0.895 237 Q CB -0.695 28.004 28.738 -0.065 0.000 0.926 237 Q HN 0.353 nan 8.270 nan 0.000 0.417 238 V N 0.377 120.228 119.914 -0.106 0.000 2.427 238 V HA -0.213 3.908 4.120 0.001 0.000 0.248 238 V C 2.180 178.157 176.094 -0.195 0.000 1.051 238 V CA 2.124 64.338 62.300 -0.144 0.000 1.048 238 V CB -0.749 30.994 31.823 -0.132 0.000 0.666 238 V HN 0.389 nan 8.190 nan 0.000 0.456 239 T N -0.155 114.269 114.554 -0.217 0.000 2.894 239 T HA 0.053 4.404 4.350 0.001 0.000 0.258 239 T C 1.789 176.347 174.700 -0.236 0.000 1.043 239 T CA 1.143 63.044 62.100 -0.333 0.000 1.141 239 T CB -0.159 68.454 68.868 -0.425 0.000 0.873 239 T HN 0.297 nan 8.240 nan 0.000 0.449 240 I N 0.917 121.392 120.570 -0.159 0.000 2.676 240 I HA -0.011 4.159 4.170 0.001 0.000 0.259 240 I C 0.344 176.376 176.117 -0.142 0.000 1.194 240 I CA 0.640 61.864 61.300 -0.126 0.000 1.473 240 I CB -0.171 37.776 38.000 -0.088 0.000 1.096 240 I HN 0.044 nan 8.210 nan 0.000 0.443 241 D N 0.072 120.382 120.400 -0.151 0.000 2.359 241 D HA 0.069 4.709 4.640 0.001 0.000 0.250 241 D C 1.266 177.462 176.300 -0.173 0.000 1.264 241 D CA 0.111 54.017 54.000 -0.157 0.000 0.911 241 D CB 0.973 41.685 40.800 -0.146 0.000 1.056 241 D HN -0.126 nan 8.370 nan 0.000 0.499 242 V N 3.314 123.098 119.914 -0.218 0.000 2.490 242 V HA -0.162 3.959 4.120 0.001 0.000 0.250 242 V C 1.237 177.210 176.094 -0.202 0.000 1.061 242 V CA 1.176 63.316 62.300 -0.267 0.000 1.064 242 V CB -0.463 31.039 31.823 -0.535 0.000 0.670 242 V HN 0.441 nan 8.190 nan 0.000 0.461 243 K N 1.370 121.660 120.400 -0.183 0.000 2.316 243 K HA 0.437 4.758 4.320 0.001 0.000 0.267 243 K C -0.460 176.079 176.600 -0.101 0.000 1.025 243 K CA -0.491 55.745 56.287 -0.085 0.000 0.896 243 K CB 0.629 33.099 32.500 -0.050 0.000 1.124 243 K HN 0.120 nan 8.250 nan 0.000 0.451 244 R N 3.871 124.316 120.500 -0.092 0.000 2.707 244 R HA 0.387 4.728 4.340 0.001 0.000 0.272 244 R C -1.216 174.988 176.300 -0.159 0.000 1.011 244 R CA -0.865 55.147 56.100 -0.147 0.000 0.893 244 R CB 1.466 31.671 30.300 -0.158 0.000 1.233 244 R HN 0.586 nan 8.270 nan 0.000 0.464 245 L N 3.637 124.714 121.223 -0.243 0.000 2.257 245 L HA 0.470 4.811 4.340 0.001 0.000 0.290 245 L C 0.222 176.965 176.870 -0.211 0.000 1.044 245 L CA -0.362 54.318 54.840 -0.266 0.000 0.810 245 L CB 0.971 42.723 42.059 -0.511 0.000 1.193 245 L HN 0.404 nan 8.230 nan 0.000 0.425 246 I N 4.707 125.116 120.570 -0.269 0.000 2.281 246 I HA 0.157 4.328 4.170 0.001 0.000 0.293 246 I C 0.776 176.716 176.117 -0.294 0.000 1.085 246 I CA -0.361 60.720 61.300 -0.365 0.000 1.257 246 I CB 0.583 38.172 38.000 -0.686 0.000 1.430 246 I HN 0.592 nan 8.210 nan 0.000 0.489 247 R N 7.834 128.355 120.500 0.035 0.000 2.513 247 R HA 0.065 4.406 4.340 0.001 0.000 0.333 247 R C -0.048 176.183 176.300 -0.115 0.000 0.925 247 R CA -0.250 55.867 56.100 0.029 0.000 1.072 247 R CB 0.052 30.401 30.300 0.082 0.000 0.914 247 R HN 0.546 nan 8.270 nan 0.000 0.408 248 I N 7.757 128.277 120.570 -0.083 0.000 2.828 248 I HA -0.038 4.132 4.170 0.001 0.000 0.292 248 I C -1.707 174.433 176.117 0.039 0.000 1.206 248 I CA -1.379 59.950 61.300 0.049 0.000 1.420 248 I CB -0.070 38.094 38.000 0.274 0.000 1.368 248 I HN 0.399 nan 8.210 nan 0.000 0.556 249 P HA -0.009 nan 4.420 nan 0.000 0.261 249 P C -0.004 177.361 177.300 0.107 0.000 1.183 249 P CA 0.531 63.601 63.100 -0.051 0.000 0.761 249 P CB 0.415 32.000 31.700 -0.192 0.000 0.785 250 N N -1.387 117.391 118.700 0.129 0.000 2.997 250 N HA -0.117 4.623 4.740 0.001 0.000 0.214 250 N C 0.204 175.836 175.510 0.205 0.000 0.904 250 N CA 1.258 54.414 53.050 0.176 0.000 1.021 250 N CB -1.730 36.873 38.487 0.193 0.000 1.040 250 N HN 0.589 nan 8.380 nan 0.000 0.573 251 S N 0.604 116.408 115.700 0.173 0.000 2.624 251 S HA 0.607 5.078 4.470 0.001 0.000 0.263 251 S C 0.402 174.981 174.600 -0.033 0.000 1.287 251 S CA -0.592 57.741 58.200 0.221 0.000 0.990 251 S CB 1.129 64.452 63.200 0.205 0.000 0.950 251 S HN 0.237 nan 8.310 nan 0.000 0.561 252 L N 2.310 123.446 121.223 -0.145 0.000 2.309 252 L HA 0.355 4.695 4.340 0.001 0.000 0.282 252 L C 0.572 177.401 176.870 -0.069 0.000 1.036 252 L CA -0.741 53.883 54.840 -0.360 0.000 0.806 252 L CB 1.031 42.532 42.059 -0.931 0.000 1.220 252 L HN 0.772 nan 8.230 nan 0.000 0.429 253 H N 2.524 121.539 119.070 -0.091 0.000 2.864 253 H HA 0.064 4.621 4.556 0.001 0.000 0.281 253 H C 1.055 176.428 175.328 0.075 0.000 1.093 253 H CA 0.200 56.265 56.048 0.029 0.000 1.453 253 H CB 1.681 31.451 29.762 0.013 0.000 1.462 253 H HN 0.846 nan 8.280 nan 0.000 0.480 254 G N 4.472 113.031 108.800 -0.401 0.000 2.581 254 G HA2 -0.284 3.677 3.960 0.001 0.000 0.223 254 G HA3 -0.284 3.677 3.960 0.001 0.000 0.223 254 G C 1.263 176.145 174.900 -0.030 0.000 1.094 254 G CA 0.571 45.359 45.100 -0.521 0.000 0.736 254 G HN 0.556 nan 8.290 nan 0.000 0.588 255 K N -0.151 120.412 120.400 0.271 0.000 2.387 255 K HA 0.180 4.501 4.320 0.001 0.000 0.198 255 K C 1.682 178.447 176.600 0.274 0.000 1.022 255 K CA 0.687 57.183 56.287 0.348 0.000 1.128 255 K CB 0.480 33.254 32.500 0.458 0.000 0.853 255 K HN 0.437 nan 8.250 nan 0.000 0.523 256 S N -2.633 113.267 115.700 0.334 0.000 2.590 256 S HA 0.149 4.620 4.470 0.001 0.000 0.281 256 S C 1.349 176.132 174.600 0.306 0.000 1.068 256 S CA 0.271 58.633 58.200 0.269 0.000 1.193 256 S CB 0.591 63.996 63.200 0.342 0.000 1.040 256 S HN 0.229 nan 8.310 nan 0.000 0.544 257 G N 1.715 110.677 108.800 0.270 0.000 2.162 257 G HA2 -0.220 3.740 3.960 0.001 0.000 0.260 257 G HA3 -0.220 3.740 3.960 0.001 0.000 0.260 257 G C -0.108 174.708 174.900 -0.141 0.000 0.976 257 G CA 0.524 45.714 45.100 0.150 0.000 0.655 257 G HN 0.627 nan 8.290 nan 0.000 0.533 258 L N 0.839 122.052 121.223 -0.016 0.000 2.350 258 L HA 0.499 4.840 4.340 0.001 0.000 0.275 258 L C 1.453 178.244 176.870 -0.132 0.000 1.099 258 L CA -1.040 53.757 54.840 -0.071 0.000 0.808 258 L CB 0.948 43.085 42.059 0.129 0.000 1.149 258 L HN 0.076 nan 8.230 nan 0.000 0.442 259 I N 2.327 122.785 120.570 -0.188 0.000 2.892 259 I HA -0.042 4.128 4.170 0.001 0.000 0.287 259 I C 0.369 176.502 176.117 0.026 0.000 1.205 259 I CA -0.085 61.124 61.300 -0.152 0.000 1.409 259 I CB 1.075 39.006 38.000 -0.117 0.000 1.367 259 I HN 0.251 nan 8.210 nan 0.000 0.597 260 V N 6.490 126.422 119.914 0.030 0.000 2.056 260 V HA 0.055 4.176 4.120 0.001 0.000 0.267 260 V C 0.611 176.822 176.094 0.195 0.000 1.535 260 V CA -0.175 62.166 62.300 0.069 0.000 1.475 260 V CB -0.436 31.404 31.823 0.028 0.000 1.441 260 V HN 0.587 nan 8.190 nan 0.000 0.500 261 K N 2.924 123.487 120.400 0.272 0.000 2.258 261 K HA 0.283 4.604 4.320 0.001 0.000 0.264 261 K C 0.425 177.278 176.600 0.422 0.000 1.007 261 K CA -0.529 55.947 56.287 0.314 0.000 0.941 261 K CB 0.660 33.321 32.500 0.268 0.000 0.966 261 K HN 0.472 nan 8.250 nan 0.000 0.480 262 R N 3.394 124.107 120.500 0.355 0.000 2.229 262 R HA 0.201 4.541 4.340 0.001 0.000 0.328 262 R C -1.262 175.087 176.300 0.081 0.000 1.009 262 R CA -0.592 55.595 56.100 0.145 0.000 0.864 262 R CB 0.906 31.216 30.300 0.017 0.000 1.085 262 R HN 0.362 nan 8.270 nan 0.000 0.453 263 V N 8.215 128.160 119.914 0.052 0.000 2.408 263 V HA 0.207 4.328 4.120 0.001 0.000 0.267 263 V C -1.726 174.355 176.094 -0.022 0.000 1.047 263 V CA -1.233 61.115 62.300 0.079 0.000 0.937 263 V CB 1.305 33.173 31.823 0.076 0.000 0.999 263 V HN 0.821 nan 8.190 nan 0.000 0.472 264 P HA 0.099 nan 4.420 nan 0.000 0.232 264 P C 0.250 177.540 177.300 -0.016 0.000 1.170 264 P CA 0.376 63.465 63.100 -0.019 0.000 0.824 264 P CB 0.432 32.133 31.700 0.002 0.000 0.896 265 N N 0.291 118.994 118.700 0.006 0.000 2.573 265 N HA 0.180 4.921 4.740 0.001 0.000 0.262 265 N C 0.739 176.255 175.510 0.010 0.000 1.029 265 N CA -0.282 52.768 53.050 0.000 0.000 0.882 265 N CB 0.622 39.115 38.487 0.010 0.000 1.204 265 N HN -0.203 nan 8.380 nan 0.000 0.519 266 L N 1.108 122.306 121.223 -0.042 0.000 2.263 266 L HA -0.171 4.169 4.340 0.001 0.000 0.216 266 L C 1.115 177.980 176.870 -0.009 0.000 1.111 266 L CA 1.058 55.850 54.840 -0.080 0.000 0.773 266 L CB -0.015 41.947 42.059 -0.162 0.000 0.906 266 L HN 0.485 nan 8.230 nan 0.000 0.439 267 D N -0.150 120.251 120.400 0.002 0.000 2.137 267 D HA -0.140 4.501 4.640 0.001 0.000 0.202 267 D C 1.635 177.962 176.300 0.044 0.000 0.970 267 D CA 1.079 55.088 54.000 0.015 0.000 0.837 267 D CB -0.059 40.740 40.800 -0.002 0.000 0.981 267 D HN 0.329 nan 8.370 nan 0.000 0.475 268 D N 0.388 120.818 120.400 0.049 0.000 2.178 268 D HA -0.104 4.536 4.640 0.001 0.000 0.202 268 D C 0.743 177.081 176.300 0.062 0.000 0.974 268 D CA 0.016 54.041 54.000 0.041 0.000 0.841 268 D CB -0.451 40.367 40.800 0.030 0.000 0.953 268 D HN 0.138 nan 8.370 nan 0.000 0.478 269 F N 2.308 122.246 119.950 -0.020 0.000 2.512 269 F HA -0.095 4.432 4.527 0.001 0.000 0.406 269 F C 0.401 176.198 175.800 -0.004 0.000 0.990 269 F CA 0.385 58.383 58.000 -0.005 0.000 1.137 269 F CB 0.189 39.203 39.000 0.025 0.000 0.960 269 F HN -0.206 nan 8.300 nan 0.000 0.533 270 E N 6.244 126.003 120.200 -0.736 0.000 2.222 270 E HA 0.176 4.527 4.350 0.001 0.000 0.267 270 E C -1.380 174.729 176.600 -0.818 0.000 0.884 270 E CA -1.001 55.068 56.400 -0.552 0.000 0.764 270 E CB 1.736 31.258 29.700 -0.297 0.000 1.169 270 E HN 0.547 nan 8.360 nan 0.000 0.413 271 F N 4.260 123.842 119.950 -0.613 0.000 2.541 271 F HA 0.285 4.813 4.527 0.001 0.000 0.351 271 F C -0.515 175.092 175.800 -0.320 0.000 1.209 271 F CA -0.346 57.369 58.000 -0.475 0.000 1.277 271 F CB -0.422 38.453 39.000 -0.208 0.000 1.632 271 F HN 0.315 nan 8.300 nan 0.000 0.619 272 N N 1.818 120.200 118.700 -0.530 0.000 2.879 272 N HA 0.209 4.949 4.740 0.001 0.000 0.329 272 N C 0.556 175.754 175.510 -0.520 0.000 1.337 272 N CA -0.476 52.301 53.050 -0.454 0.000 0.844 272 N CB 0.614 38.916 38.487 -0.308 0.000 1.236 272 N HN 0.282 nan 8.380 nan 0.000 0.601 273 E N -0.880 119.091 120.200 -0.380 0.000 2.476 273 E HA 0.031 4.381 4.350 0.001 0.000 0.191 273 E C 0.946 177.383 176.600 -0.273 0.000 1.064 273 E CA 0.232 56.428 56.400 -0.340 0.000 0.866 273 E CB -0.462 29.078 29.700 -0.266 0.000 0.952 273 E HN 0.634 nan 8.360 nan 0.000 0.492 274 T N -1.646 112.747 114.554 -0.268 0.000 3.088 274 T HA 0.057 4.407 4.350 0.001 0.000 0.259 274 T C 1.442 176.018 174.700 -0.207 0.000 1.122 274 T CA 0.193 62.167 62.100 -0.210 0.000 1.095 274 T CB -0.171 68.583 68.868 -0.190 0.000 0.930 274 T HN 0.158 nan 8.240 nan 0.000 0.508 275 L N 1.407 122.481 121.223 -0.247 0.000 2.627 275 L HA 0.294 4.635 4.340 0.001 0.000 0.233 275 L C 1.127 177.878 176.870 -0.199 0.000 1.144 275 L CA -0.184 54.548 54.840 -0.180 0.000 0.892 275 L CB -0.068 41.891 42.059 -0.167 0.000 1.039 275 L HN 0.212 nan 8.230 nan 0.000 0.442 276 S N 0.053 115.593 115.700 -0.265 0.000 2.454 276 S HA 0.418 4.888 4.470 0.001 0.000 0.306 276 S C -1.635 172.716 174.600 -0.415 0.000 1.100 276 S CA -1.429 56.534 58.200 -0.394 0.000 1.087 276 S CB 1.441 64.444 63.200 -0.329 0.000 1.019 276 S HN -0.091 nan 8.310 nan 0.000 0.480 277 P HA 0.099 nan 4.420 nan 0.000 0.229 277 P C 0.046 177.228 177.300 -0.198 0.000 1.160 277 P CA 0.322 63.200 63.100 -0.371 0.000 0.777 277 P CB -0.131 31.360 31.700 -0.348 0.000 0.814 278 F N -0.127 119.754 119.950 -0.114 0.000 2.506 278 F HA 0.068 4.595 4.527 0.001 0.000 0.351 278 F C 1.903 177.662 175.800 -0.069 0.000 1.136 278 F CA -0.381 57.558 58.000 -0.101 0.000 1.298 278 F CB 0.252 39.068 39.000 -0.307 0.000 1.145 278 F HN -0.188 nan 8.300 nan 0.000 0.593 279 T N 1.346 116.041 114.554 0.235 0.000 3.555 279 T HA 0.213 4.564 4.350 0.001 0.000 0.201 279 T C 1.642 176.398 174.700 0.093 0.000 0.850 279 T CA 0.351 62.531 62.100 0.133 0.000 1.646 279 T CB -0.719 68.245 68.868 0.161 0.000 1.774 279 T HN 0.814 nan 8.240 nan 0.000 0.447 280 G N 0.959 109.914 108.800 0.258 0.000 3.016 280 G HA2 -0.069 3.892 3.960 0.001 0.000 1.009 280 G HA3 -0.069 3.892 3.960 0.001 0.000 1.009 280 G C -0.600 174.272 174.900 -0.048 0.000 0.976 280 G CA 0.782 46.022 45.100 0.234 0.000 1.067 280 G HN 0.511 nan 8.290 nan 0.000 1.096 281 Y N -1.458 118.913 120.300 0.118 0.000 2.581 281 Y HA 0.570 5.121 4.550 0.001 0.000 0.345 281 Y C 0.446 176.438 175.900 0.153 0.000 1.036 281 Y CA -0.028 58.126 58.100 0.089 0.000 1.042 281 Y CB 2.671 41.134 38.460 0.004 0.000 1.289 281 Y HN 0.782 nan 8.280 nan 0.000 0.471 282 T N -0.539 114.204 114.554 0.314 0.000 2.933 282 T HA 0.665 5.015 4.350 0.001 0.000 0.305 282 T C -1.146 173.690 174.700 0.227 0.000 1.092 282 T CA -0.700 61.571 62.100 0.284 0.000 1.008 282 T CB 0.953 69.997 68.868 0.294 0.000 1.102 282 T HN 0.449 nan 8.240 nan 0.000 0.469 283 I N 3.293 123.969 120.570 0.177 0.000 2.352 283 I HA 0.424 4.594 4.170 0.001 0.000 0.290 283 I C -0.571 175.645 176.117 0.165 0.000 1.036 283 I CA -0.618 60.767 61.300 0.140 0.000 1.336 283 I CB 0.506 38.550 38.000 0.072 0.000 1.407 283 I HN 0.617 nan 8.210 nan 0.000 0.497 284 F N 7.961 127.925 119.950 0.023 0.000 2.469 284 F HA 0.582 5.110 4.527 0.001 0.000 0.332 284 F C -0.996 174.788 175.800 -0.026 0.000 1.103 284 F CA -0.910 57.090 58.000 0.000 0.000 0.979 284 F CB 1.421 40.430 39.000 0.015 0.000 1.137 284 F HN 0.230 nan 8.300 nan 0.000 0.463 285 L N 8.880 129.665 121.223 -0.731 0.000 2.337 285 L HA 0.575 4.915 4.340 0.001 0.000 0.269 285 L C -2.562 173.846 176.870 -0.771 0.000 1.018 285 L CA -2.529 52.004 54.840 -0.513 0.000 0.876 285 L CB 0.667 42.526 42.059 -0.333 0.000 1.236 285 L HN 0.354 nan 8.230 nan 0.000 0.436 286 P HA 0.064 nan 4.420 nan 0.000 0.268 286 P C -0.082 177.120 177.300 -0.163 0.000 1.205 286 P CA 0.328 63.337 63.100 -0.151 0.000 0.771 286 P CB 0.348 32.109 31.700 0.101 0.000 0.858 287 Y N 1.480 121.745 120.300 -0.059 0.000 2.365 287 Y HA 0.128 4.678 4.550 0.001 0.000 0.293 287 Y C 1.282 177.122 175.900 -0.101 0.000 1.119 287 Y CA 0.409 58.489 58.100 -0.034 0.000 1.203 287 Y CB 0.405 38.921 38.460 0.092 0.000 1.026 287 Y HN 0.195 nan 8.280 nan 0.000 0.549 288 I N -0.464 120.079 120.570 -0.045 0.000 2.969 288 I HA 0.148 4.318 4.170 0.001 0.000 0.307 288 I C -0.476 175.587 176.117 -0.090 0.000 1.149 288 I CA -1.046 60.172 61.300 -0.136 0.000 1.008 288 I CB 2.391 40.150 38.000 -0.401 0.000 1.232 288 I HN -0.178 nan 8.210 nan 0.000 0.435 289 T N 2.711 117.229 114.554 -0.059 0.000 2.737 289 T HA 0.737 5.088 4.350 0.001 0.000 0.296 289 T C -0.523 174.148 174.700 -0.049 0.000 0.922 289 T CA -0.218 61.862 62.100 -0.034 0.000 1.079 289 T CB 0.286 69.146 68.868 -0.013 0.000 0.892 289 T HN 0.352 nan 8.240 nan 0.000 0.514 290 I N 1.496 122.039 120.570 -0.046 0.000 3.006 290 I HA 0.455 4.625 4.170 0.001 0.000 0.306 290 I C -0.597 175.512 176.117 -0.013 0.000 1.250 290 I CA -0.878 60.399 61.300 -0.039 0.000 0.996 290 I CB 2.901 40.846 38.000 -0.092 0.000 1.261 290 I HN 0.664 nan 8.210 nan 0.000 0.442 291 E N 2.876 123.085 120.200 0.014 0.000 2.220 291 E HA 0.628 4.978 4.350 0.001 0.000 0.256 291 E C -1.473 175.163 176.600 0.061 0.000 0.881 291 E CA -0.355 56.062 56.400 0.028 0.000 0.766 291 E CB 1.494 31.211 29.700 0.028 0.000 1.187 291 E HN 0.705 nan 8.360 nan 0.000 0.419 292 T N 0.392 114.990 114.554 0.072 0.000 2.821 292 T HA 0.323 4.673 4.350 0.001 0.000 0.306 292 T C -0.600 174.173 174.700 0.122 0.000 1.313 292 T CA -1.028 61.151 62.100 0.131 0.000 1.012 292 T CB 1.464 70.482 68.868 0.250 0.000 1.298 292 T HN 0.391 nan 8.240 nan 0.000 0.502 293 E N 0.548 120.834 120.200 0.143 0.000 2.289 293 E HA 0.524 4.875 4.350 0.001 0.000 0.278 293 E C -1.263 175.441 176.600 0.175 0.000 1.032 293 E CA -0.684 55.792 56.400 0.127 0.000 0.854 293 E CB 0.745 30.516 29.700 0.118 0.000 1.046 293 E HN 0.506 nan 8.360 nan 0.000 0.409 294 V N 6.994 126.969 119.914 0.102 0.000 2.488 294 V HA 0.152 4.272 4.120 0.001 0.000 0.293 294 V C 0.298 176.300 176.094 -0.154 0.000 1.027 294 V CA -0.573 61.760 62.300 0.055 0.000 0.862 294 V CB 1.157 33.016 31.823 0.060 0.000 1.008 294 V HN 0.919 nan 8.190 nan 0.000 0.428 295 L N 4.527 125.590 121.223 -0.266 0.000 3.865 295 L HA -0.214 4.127 4.340 0.001 0.000 0.408 295 L C 1.071 177.774 176.870 -0.278 0.000 1.209 295 L CA 0.750 55.228 54.840 -0.602 0.000 0.940 295 L CB -1.266 40.349 42.059 -0.739 0.000 1.971 295 L HN 1.225 nan 8.230 nan 0.000 0.899 296 G N -0.618 108.233 108.800 0.084 0.000 2.341 296 G HA2 -0.096 3.865 3.960 0.001 0.000 0.278 296 G HA3 -0.096 3.865 3.960 0.001 0.000 0.278 296 G C -0.073 174.836 174.900 0.013 0.000 1.111 296 G CA 0.300 45.469 45.100 0.115 0.000 0.982 296 G HN 0.530 nan 8.290 nan 0.000 0.502 297 S N -1.227 114.480 115.700 0.012 0.000 2.604 297 S HA 0.410 4.881 4.470 0.001 0.000 0.296 297 S C -0.156 174.450 174.600 0.010 0.000 1.097 297 S CA -0.786 57.411 58.200 -0.006 0.000 0.883 297 S CB 1.181 64.356 63.200 -0.043 0.000 1.081 297 S HN 0.647 nan 8.310 nan 0.000 0.448 298 I N 3.167 123.746 120.570 0.016 0.000 2.441 298 I HA 0.390 4.561 4.170 0.001 0.000 0.287 298 I C -0.417 175.706 176.117 0.010 0.000 1.049 298 I CA 0.010 61.325 61.300 0.025 0.000 1.381 298 I CB 0.486 38.502 38.000 0.027 0.000 1.409 298 I HN 0.462 nan 8.210 nan 0.000 0.523 299 I N 6.499 127.076 120.570 0.012 0.000 2.498 299 I HA 0.343 4.514 4.170 0.001 0.000 0.290 299 I C -0.409 175.707 176.117 -0.001 0.000 1.032 299 I CA -0.896 60.401 61.300 -0.006 0.000 1.073 299 I CB 1.737 39.720 38.000 -0.029 0.000 1.251 299 I HN 0.463 nan 8.210 nan 0.000 0.426 300 K N 6.857 127.256 120.400 -0.001 0.000 2.211 300 K HA 0.677 4.998 4.320 0.001 0.000 0.275 300 K C -1.137 175.465 176.600 0.003 0.000 1.024 300 K CA -0.532 55.757 56.287 0.003 0.000 0.887 300 K CB 1.809 34.313 32.500 0.007 0.000 1.084 300 K HN 0.444 nan 8.250 nan 0.000 0.463 301 L N 2.878 124.102 121.223 0.000 0.000 2.365 301 L HA 0.429 4.770 4.340 0.001 0.000 0.273 301 L C -0.541 176.336 176.870 0.011 0.000 1.000 301 L CA -1.005 53.844 54.840 0.015 0.000 0.819 301 L CB 1.811 43.877 42.059 0.012 0.000 1.284 301 L HN 0.578 nan 8.230 nan 0.000 0.418 302 N N 2.459 121.173 118.700 0.024 0.000 2.354 302 N HA 0.232 4.972 4.740 0.001 0.000 0.287 302 N C -0.807 174.712 175.510 0.015 0.000 1.016 302 N CA -0.682 52.376 53.050 0.014 0.000 0.871 302 N CB 2.750 41.245 38.487 0.015 0.000 1.299 302 N HN 0.532 nan 8.380 nan 0.000 0.482 303 R N 1.347 121.851 120.500 0.006 0.000 2.473 303 R HA 0.121 4.462 4.340 0.001 0.000 0.315 303 R C 0.813 177.121 176.300 0.013 0.000 0.972 303 R CA 1.545 57.651 56.100 0.011 0.000 1.047 303 R CB -0.398 29.912 30.300 0.017 0.000 0.932 303 R HN 0.851 nan 8.270 nan 0.000 0.411 304 G N 4.515 113.316 108.800 0.003 0.000 2.399 304 G HA2 -0.268 3.692 3.960 0.001 0.000 0.216 304 G HA3 -0.268 3.692 3.960 0.001 0.000 0.216 304 G C 0.310 175.206 174.900 -0.007 0.000 1.096 304 G CA 0.004 45.103 45.100 -0.002 0.000 0.650 304 G HN 0.609 nan 8.290 nan 0.000 0.512 305 I N 5.132 125.705 120.570 0.005 0.000 2.576 305 I HA 0.229 4.400 4.170 0.001 0.000 0.288 305 I C -1.233 174.897 176.117 0.021 0.000 1.126 305 I CA -1.475 59.832 61.300 0.011 0.000 1.362 305 I CB 0.383 38.394 38.000 0.017 0.000 1.419 305 I HN 0.108 nan 8.210 nan 0.000 0.533 306 P HA 0.191 nan 4.420 nan 0.000 0.269 306 P C -0.490 176.846 177.300 0.060 0.000 1.217 306 P CA 0.266 63.381 63.100 0.025 0.000 0.783 306 P CB 1.281 32.986 31.700 0.008 0.000 0.898 307 I N 0.076 120.707 120.570 0.103 0.000 2.752 307 I HA 0.292 4.463 4.170 0.001 0.000 0.295 307 I C 0.141 176.331 176.117 0.122 0.000 1.219 307 I CA -0.883 60.482 61.300 0.108 0.000 1.030 307 I CB 2.942 41.028 38.000 0.143 0.000 1.259 307 I HN 0.208 nan 8.210 nan 0.000 0.423 308 K N 6.517 126.970 120.400 0.088 0.000 2.354 308 K HA 0.634 4.955 4.320 0.001 0.000 0.257 308 K C -1.278 175.424 176.600 0.170 0.000 1.062 308 K CA -0.281 56.071 56.287 0.108 0.000 0.971 308 K CB 0.498 33.012 32.500 0.024 0.000 1.305 308 K HN 0.473 nan 8.250 nan 0.000 0.449 309 I N 1.835 122.533 120.570 0.213 0.000 3.217 309 I HA 0.315 4.485 4.170 0.001 0.000 0.308 309 I C 0.078 176.328 176.117 0.221 0.000 1.091 309 I CA -1.178 60.241 61.300 0.198 0.000 1.013 309 I CB 1.322 39.354 38.000 0.054 0.000 1.250 309 I HN 0.321 nan 8.210 nan 0.000 0.496 310 K N 0.666 121.065 120.400 -0.001 0.000 2.258 310 K HA 0.169 4.489 4.320 0.001 0.000 0.264 310 K C 0.936 177.458 176.600 -0.130 0.000 1.007 310 K CA -0.122 55.985 56.287 -0.299 0.000 0.941 310 K CB 0.597 32.916 32.500 -0.302 0.000 0.966 310 K HN 0.519 nan 8.250 nan 0.000 0.480 311 S N 1.094 116.719 115.700 -0.125 0.000 2.365 311 S HA -0.209 4.262 4.470 0.001 0.000 0.225 311 S C 1.807 176.356 174.600 -0.085 0.000 1.039 311 S CA 1.909 60.068 58.200 -0.068 0.000 1.033 311 S CB -0.221 62.949 63.200 -0.050 0.000 0.887 311 S HN 0.663 nan 8.310 nan 0.000 0.447 312 S N 2.197 117.852 115.700 -0.075 0.000 2.389 312 S HA -0.183 4.287 4.470 0.001 0.000 0.229 312 S C 1.836 176.412 174.600 -0.039 0.000 1.048 312 S CA 1.826 59.983 58.200 -0.071 0.000 1.117 312 S CB -0.781 62.330 63.200 -0.148 0.000 1.020 312 S HN 0.488 nan 8.310 nan 0.000 0.430 313 I N 2.157 122.677 120.570 -0.084 0.000 2.252 313 I HA -0.089 4.082 4.170 0.001 0.000 0.245 313 I C 2.811 178.917 176.117 -0.018 0.000 1.102 313 I CA 1.045 62.305 61.300 -0.067 0.000 1.385 313 I CB -1.295 36.632 38.000 -0.121 0.000 1.064 313 I HN 0.394 nan 8.210 nan 0.000 0.414 314 G N 2.210 110.989 108.800 -0.035 0.000 2.628 314 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 314 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 314 G C 1.552 176.530 174.900 0.130 0.000 1.240 314 G CA 1.020 46.133 45.100 0.021 0.000 0.792 314 G HN 0.187 nan 8.290 nan 0.000 0.593 315 I N 0.057 120.683 120.570 0.094 0.000 2.113 315 I HA -0.226 3.945 4.170 0.001 0.000 0.242 315 I C 2.404 178.693 176.117 0.286 0.000 1.064 315 I CA 1.427 62.833 61.300 0.177 0.000 1.320 315 I CB -1.511 36.579 38.000 0.149 0.000 1.028 315 I HN 0.301 nan 8.210 nan 0.000 0.406 316 Y N 1.667 122.034 120.300 0.112 0.000 1.993 316 Y HA -0.289 4.262 4.550 0.001 0.000 0.267 316 Y C 2.716 178.697 175.900 0.135 0.000 1.155 316 Y CA 1.996 60.162 58.100 0.110 0.000 1.105 316 Y CB -0.705 37.770 38.460 0.025 0.000 0.960 316 Y HN 0.003 nan 8.280 nan 0.000 0.486 317 L N -0.669 120.656 121.223 0.170 0.000 2.129 317 L HA -0.309 4.031 4.340 0.001 0.000 0.212 317 L C 2.469 179.462 176.870 0.206 0.000 1.087 317 L CA 1.799 56.646 54.840 0.010 0.000 0.757 317 L CB -0.669 41.099 42.059 -0.484 0.000 0.896 317 L HN 0.429 nan 8.230 nan 0.000 0.434 318 H N 0.000 119.228 119.070 0.263 0.000 2.299 318 H HA -0.108 4.448 4.556 0.001 0.000 0.302 318 H C 2.104 177.563 175.328 0.218 0.000 1.078 318 H CA 1.562 57.818 56.048 0.347 0.000 1.323 318 H CB -0.032 29.917 29.762 0.312 0.000 1.381 318 H HN 0.152 nan 8.280 nan 0.000 0.498 319 L N 0.003 121.321 121.223 0.157 0.000 2.362 319 L HA -0.045 4.295 4.340 0.001 0.000 0.219 319 L C 1.940 178.833 176.870 0.039 0.000 1.134 319 L CA 0.801 55.685 54.840 0.073 0.000 0.807 319 L CB -0.130 42.017 42.059 0.147 0.000 0.927 319 L HN 0.254 nan 8.230 nan 0.000 0.447 320 R N 0.155 120.672 120.500 0.029 0.000 2.317 320 R HA 0.078 4.418 4.340 0.001 0.000 0.208 320 R C -0.011 176.447 176.300 0.263 0.000 0.914 320 R CA -0.004 56.161 56.100 0.108 0.000 1.060 320 R CB 0.038 30.368 30.300 0.051 0.000 1.015 320 R HN 0.320 nan 8.270 nan 0.000 0.498 321 N N 0.058 118.888 118.700 0.217 0.000 2.815 321 N HA -0.155 4.586 4.740 0.001 0.000 0.249 321 N C 0.234 176.070 175.510 0.544 0.000 1.114 321 N CA 0.586 53.846 53.050 0.350 0.000 0.717 321 N CB -1.598 37.075 38.487 0.309 0.000 1.074 321 N HN 0.276 nan 8.380 nan 0.000 0.555 322 L N -1.486 119.949 121.223 0.354 0.000 2.616 322 L HA 0.401 4.742 4.340 0.001 0.000 0.229 322 L C 1.425 178.428 176.870 0.222 0.000 1.110 322 L CA 0.724 55.708 54.840 0.240 0.000 0.884 322 L CB 0.340 42.395 42.059 -0.006 0.000 1.115 322 L HN 0.409 nan 8.230 nan 0.000 0.481 323 G N -0.460 108.309 108.800 -0.051 0.000 2.336 323 G HA2 0.216 4.176 3.960 0.001 0.000 0.286 323 G HA3 0.216 4.176 3.960 0.001 0.000 0.286 323 G C -1.719 172.720 174.900 -0.767 0.000 1.269 323 G CA -0.659 43.778 45.100 -1.104 0.000 0.873 323 G HN -0.045 nan 8.290 nan 0.000 0.494 324 E N -1.030 118.629 120.200 -0.902 0.000 2.317 324 E HA 0.503 4.854 4.350 0.001 0.000 0.270 324 E C -0.875 175.510 176.600 -0.359 0.000 0.885 324 E CA -0.890 55.406 56.400 -0.173 0.000 0.760 324 E CB 3.046 32.666 29.700 -0.133 0.000 1.227 324 E HN 0.270 nan 8.360 nan 0.000 0.434 325 V N 4.486 124.213 119.914 -0.312 0.000 2.276 325 V HA 0.020 4.141 4.120 0.001 0.000 0.249 325 V C 1.105 177.135 176.094 -0.107 0.000 1.160 325 V CA -0.181 62.043 62.300 -0.126 0.000 1.042 325 V CB -0.067 31.681 31.823 -0.125 0.000 1.224 325 V HN 0.555 nan 8.190 nan 0.000 0.496 326 K N 2.730 123.084 120.400 -0.078 0.000 2.148 326 K HA 0.134 4.454 4.320 0.001 0.000 0.204 326 K C 0.737 177.335 176.600 -0.003 0.000 1.050 326 K CA 1.182 57.438 56.287 -0.051 0.000 0.942 326 K CB 0.152 32.617 32.500 -0.058 0.000 0.724 326 K HN 0.750 nan 8.250 nan 0.000 0.446 327 A N -0.354 122.494 122.820 0.047 0.000 2.599 327 A HA 0.551 4.872 4.320 0.001 0.000 0.290 327 A C -1.956 175.737 177.584 0.182 0.000 1.101 327 A CA -0.776 51.309 52.037 0.080 0.000 0.674 327 A CB 0.961 19.987 19.000 0.043 0.000 1.277 327 A HN 0.120 nan 8.150 nan 0.000 0.419 328 Y N 0.309 120.630 120.300 0.036 0.000 2.499 328 Y HA 0.733 5.284 4.550 0.001 0.000 0.347 328 Y C -0.984 174.960 175.900 0.074 0.000 0.987 328 Y CA -0.698 57.453 58.100 0.085 0.000 1.044 328 Y CB 1.843 40.323 38.460 0.033 0.000 1.245 328 Y HN 0.724 nan 8.280 nan 0.000 0.461 329 V N 0.000 119.390 119.914 -0.874 0.000 2.409 329 V HA 0.000 4.121 4.120 0.001 0.000 0.244 329 V CA 0.000 61.867 62.300 -0.722 0.000 1.235 329 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556