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 1iqn_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.080 176.117 -0.061 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 17 V N 5.539 125.404 119.914 -0.081 0.000 2.385 17 V HA 0.795 4.914 4.120 -0.001 0.000 0.269 17 V C 1.030 177.051 176.094 -0.122 0.000 1.043 17 V CA 0.892 63.096 62.300 -0.160 0.000 0.906 17 V CB 0.536 32.261 31.823 -0.162 0.000 0.995 17 V HN 1.178 nan 8.190 nan 0.000 0.467 18 G N 4.080 112.800 108.800 -0.133 0.000 2.542 18 G HA2 0.355 4.314 3.960 -0.001 0.000 0.235 18 G HA3 0.355 4.314 3.960 -0.001 0.000 0.235 18 G C 0.454 175.324 174.900 -0.050 0.000 1.286 18 G CA -0.391 44.664 45.100 -0.076 0.000 0.904 18 G HN 2.367 nan 8.290 nan 0.000 0.577 19 G N -2.081 106.699 108.800 -0.034 0.000 2.877 19 G HA2 0.316 4.275 3.960 -0.001 0.000 0.279 19 G HA3 0.316 4.275 3.960 -0.001 0.000 0.279 19 G C -0.098 174.785 174.900 -0.029 0.000 1.431 19 G CA 0.874 45.956 45.100 -0.029 0.000 0.883 19 G HN 1.505 nan 8.290 nan 0.000 0.547 20 Q N -0.134 119.648 119.800 -0.030 0.000 2.169 20 Q HA 0.544 4.884 4.340 -0.001 0.000 0.234 20 Q C 0.533 176.504 176.000 -0.048 0.000 0.980 20 Q CA -0.629 55.155 55.803 -0.032 0.000 0.941 20 Q CB 0.911 29.634 28.738 -0.025 0.000 1.199 20 Q HN 0.799 nan 8.270 nan 0.000 0.496 21 E N -0.217 119.954 120.200 -0.048 0.000 2.343 21 E HA 0.171 4.520 4.350 -0.001 0.000 0.269 21 E C -0.866 175.682 176.600 -0.086 0.000 1.047 21 E CA -0.419 55.941 56.400 -0.066 0.000 0.874 21 E CB 0.862 30.534 29.700 -0.047 0.000 1.033 21 E HN 0.472 nan 8.360 nan 0.000 0.409 22 c N 5.513 124.039 118.600 -0.123 0.000 2.540 22 c HA 0.214 4.783 4.570 -0.001 0.000 0.377 22 c C 0.157 174.174 174.090 -0.121 0.000 1.274 22 c CA -0.695 55.547 56.329 -0.145 0.000 1.718 22 c CB -0.909 41.477 42.510 -0.206 0.000 2.391 22 c HN 0.501 nan 8.230 nan 0.000 0.565 23 K N 2.027 122.364 120.400 -0.106 0.000 2.126 23 K HA 0.158 4.478 4.320 -0.001 0.000 0.257 23 K C 0.136 176.674 176.600 -0.103 0.000 1.007 23 K CA -0.448 55.789 56.287 -0.084 0.000 0.928 23 K CB 0.438 32.900 32.500 -0.063 0.000 1.013 23 K HN 0.617 nan 8.250 nan 0.000 0.473 24 D N 0.520 120.873 120.400 -0.080 0.000 2.772 24 D HA -0.061 4.578 4.640 -0.001 0.000 0.227 24 D C 1.112 177.346 176.300 -0.110 0.000 1.114 24 D CA 2.063 56.014 54.000 -0.083 0.000 0.832 24 D CB 0.083 40.850 40.800 -0.054 0.000 1.154 24 D HN 0.705 nan 8.370 nan 0.000 0.514 25 G N 3.649 112.361 108.800 -0.146 0.000 2.212 25 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.266 25 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.266 25 G C 1.087 175.818 174.900 -0.281 0.000 0.978 25 G CA 0.666 45.654 45.100 -0.186 0.000 0.632 25 G HN 0.601 nan 8.290 nan 0.000 0.537 26 E N -0.764 119.270 120.200 -0.277 0.000 2.107 26 E HA 0.006 4.355 4.350 -0.001 0.000 0.191 26 E C 0.964 177.206 176.600 -0.596 0.000 0.982 26 E CA 1.293 57.491 56.400 -0.337 0.000 0.809 26 E CB -0.018 29.551 29.700 -0.217 0.000 0.756 26 E HN 0.576 nan 8.360 nan 0.000 0.459 27 c N 2.007 120.228 118.600 -0.632 0.000 3.094 27 c HA 0.232 4.801 4.570 -0.001 0.000 0.262 27 c C -1.411 172.089 174.090 -0.983 0.000 1.459 27 c CA -1.199 54.588 56.329 -0.904 0.000 1.570 27 c CB -0.147 42.079 42.510 -0.473 0.000 2.056 27 c HN 0.311 nan 8.230 nan 0.000 0.499 28 P HA -0.094 nan 4.420 nan 0.000 0.228 28 P C 0.699 177.727 177.300 -0.454 0.000 1.151 28 P CA 1.318 64.012 63.100 -0.675 0.000 0.770 28 P CB 0.017 31.386 31.700 -0.552 0.000 0.786 29 W N -0.656 120.582 121.300 -0.103 0.000 3.278 29 W HA 0.430 5.089 4.660 -0.002 0.000 0.308 29 W C 0.673 177.177 176.519 -0.025 0.000 1.253 29 W CA -0.715 56.587 57.345 -0.072 0.000 1.759 29 W CB -1.483 27.933 29.460 -0.073 0.000 1.093 29 W HN -0.145 nan 8.180 nan 0.000 0.648 30 Q N 2.627 122.418 119.800 -0.014 0.000 2.337 30 Q HA 0.432 4.771 4.340 -0.001 0.000 0.270 30 Q C -0.453 175.601 176.000 0.091 0.000 1.002 30 Q CA 0.540 56.380 55.803 0.062 0.000 0.888 30 Q CB 0.918 29.630 28.738 -0.044 0.000 1.222 30 Q HN 0.256 nan 8.270 nan 0.000 0.400 31 A N 3.997 126.890 122.820 0.121 0.000 2.414 31 A HA 0.720 5.039 4.320 -0.001 0.000 0.306 31 A C -1.918 175.731 177.584 0.110 0.000 1.054 31 A CA -0.723 51.382 52.037 0.113 0.000 0.724 31 A CB 1.384 20.450 19.000 0.109 0.000 1.267 31 A HN 0.670 nan 8.150 nan 0.000 0.418 32 L N 2.298 123.577 121.223 0.093 0.000 2.356 32 L HA 0.616 4.956 4.340 -0.001 0.000 0.277 32 L C -1.142 175.706 176.870 -0.036 0.000 0.996 32 L CA -0.304 54.557 54.840 0.034 0.000 0.822 32 L CB 1.435 43.518 42.059 0.041 0.000 1.256 32 L HN 0.646 nan 8.230 nan 0.000 0.413 33 L N 6.371 127.471 121.223 -0.205 0.000 2.305 33 L HA 0.523 4.862 4.340 -0.001 0.000 0.281 33 L C -0.120 176.573 176.870 -0.296 0.000 1.085 33 L CA -0.504 54.181 54.840 -0.258 0.000 0.813 33 L CB 0.936 42.542 42.059 -0.754 0.000 1.157 33 L HN 0.604 nan 8.230 nan 0.000 0.436 34 I N -0.036 120.640 120.570 0.177 0.000 2.569 34 I HA 0.510 4.679 4.170 -0.001 0.000 0.296 34 I C -0.504 175.939 176.117 0.543 0.000 1.028 34 I CA -0.948 60.543 61.300 0.318 0.000 1.082 34 I CB 1.928 40.019 38.000 0.151 0.000 1.264 34 I HN 0.551 nan 8.210 nan 0.000 0.429 35 N N 3.851 122.830 118.700 0.465 0.000 2.374 35 N HA 0.109 4.848 4.740 -0.001 0.000 0.284 35 N C 0.824 176.426 175.510 0.153 0.000 1.280 35 N CA -0.377 52.820 53.050 0.244 0.000 0.963 35 N CB 0.209 38.718 38.487 0.035 0.000 1.141 35 N HN 0.703 nan 8.380 nan 0.000 0.565 36 E N -0.437 119.815 120.200 0.086 0.000 2.204 36 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 36 E C 0.270 176.898 176.600 0.046 0.000 0.990 36 E CA 1.367 57.801 56.400 0.057 0.000 0.821 36 E CB -0.572 29.147 29.700 0.031 0.000 0.750 36 E HN 0.716 nan 8.360 nan 0.000 0.477 37 E N 1.131 121.358 120.200 0.045 0.000 2.485 37 E HA 0.029 4.378 4.350 -0.001 0.000 0.194 37 E C -0.132 176.493 176.600 0.042 0.000 1.098 37 E CA 0.007 56.428 56.400 0.035 0.000 0.878 37 E CB -0.289 29.427 29.700 0.028 0.000 0.939 37 E HN 0.190 nan 8.360 nan 0.000 0.503 38 N N 0.961 119.698 118.700 0.062 0.000 2.741 38 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 38 N C -1.045 174.496 175.510 0.050 0.000 1.112 38 N CA 0.867 53.949 53.050 0.055 0.000 0.750 38 N CB -1.178 37.322 38.487 0.023 0.000 1.119 38 N HN 0.465 nan 8.380 nan 0.000 0.561 39 E N 0.478 120.731 120.200 0.089 0.000 2.229 39 E HA 0.394 4.743 4.350 -0.001 0.000 0.283 39 E C 0.962 177.652 176.600 0.151 0.000 1.030 39 E CA -0.348 56.106 56.400 0.090 0.000 0.836 39 E CB 0.778 30.536 29.700 0.098 0.000 1.068 39 E HN 0.267 nan 8.360 nan 0.000 0.401 40 G N 2.464 111.291 108.800 0.045 0.000 2.354 40 G HA2 0.200 4.160 3.960 -0.001 0.000 0.266 40 G HA3 0.200 4.160 3.960 -0.001 0.000 0.266 40 G C 0.073 175.039 174.900 0.109 0.000 1.242 40 G CA -0.290 44.810 45.100 0.001 0.000 0.923 40 G HN 0.655 nan 8.290 nan 0.000 0.476 41 F N -0.023 119.933 119.950 0.009 0.000 2.752 41 F HA 0.580 5.106 4.527 -0.001 0.000 0.310 41 F C 0.456 176.255 175.800 -0.001 0.000 1.097 41 F CA -1.221 56.783 58.000 0.005 0.000 1.238 41 F CB 0.213 39.204 39.000 -0.015 0.000 1.061 41 F HN 0.455 nan 8.300 nan 0.000 0.591 42 c N 0.312 118.575 118.600 -0.562 0.000 3.318 42 c HA 0.815 5.384 4.570 -0.001 0.000 0.322 42 c C 0.575 174.511 174.090 -0.257 0.000 1.398 42 c CA -0.441 55.665 56.329 -0.372 0.000 1.339 42 c CB 1.247 43.460 42.510 -0.495 0.000 1.668 42 c HN 0.656 nan 8.230 nan 0.000 0.462 43 G N -0.380 108.352 108.800 -0.115 0.000 2.601 43 G HA2 0.831 4.791 3.960 -0.001 0.000 0.317 43 G HA3 0.831 4.791 3.960 -0.001 0.000 0.317 43 G C -0.521 174.377 174.900 -0.004 0.000 1.246 43 G CA 0.090 45.180 45.100 -0.016 0.000 1.012 43 G HN 1.382 nan 8.290 nan 0.000 0.494 44 G N -1.972 106.866 108.800 0.064 0.000 2.623 44 G HA2 0.561 4.521 3.960 -0.001 0.000 0.290 44 G HA3 0.561 4.521 3.960 -0.001 0.000 0.290 44 G C -1.352 173.633 174.900 0.142 0.000 1.437 44 G CA -0.386 44.771 45.100 0.096 0.000 0.798 44 G HN 0.686 nan 8.290 nan 0.000 0.488 45 T N 0.983 115.634 114.554 0.161 0.000 2.848 45 T HA 0.483 4.832 4.350 -0.001 0.000 0.285 45 T C 0.155 174.965 174.700 0.184 0.000 0.995 45 T CA -0.248 61.966 62.100 0.191 0.000 0.970 45 T CB 1.373 70.343 68.868 0.170 0.000 0.976 45 T HN 0.434 nan 8.240 nan 0.000 0.441 46 I N 3.758 124.447 120.570 0.198 0.000 2.452 46 I HA 0.123 4.292 4.170 -0.001 0.000 0.287 46 I C 0.966 177.180 176.117 0.163 0.000 1.079 46 I CA -0.007 61.398 61.300 0.174 0.000 1.387 46 I CB 0.716 38.805 38.000 0.148 0.000 1.404 46 I HN 0.603 nan 8.210 nan 0.000 0.522 47 L N 5.190 126.528 121.223 0.192 0.000 2.515 47 L HA 0.181 4.520 4.340 -0.001 0.000 0.223 47 L C 0.687 177.682 176.870 0.210 0.000 1.079 47 L CA 0.200 55.147 54.840 0.179 0.000 0.857 47 L CB -0.048 42.129 42.059 0.197 0.000 1.050 47 L HN 0.809 nan 8.230 nan 0.000 0.476 48 S N -2.037 113.837 115.700 0.291 0.000 2.669 48 S HA 0.057 4.526 4.470 -0.001 0.000 0.266 48 S C 0.328 175.181 174.600 0.423 0.000 1.149 48 S CA -0.340 58.094 58.200 0.391 0.000 0.842 48 S CB 0.953 64.380 63.200 0.379 0.000 1.160 48 S HN 0.242 nan 8.310 nan 0.000 0.487 49 E N -0.032 120.363 120.200 0.326 0.000 2.265 49 E HA -0.076 4.273 4.350 -0.001 0.000 0.196 49 E C 0.504 176.930 176.600 -0.290 0.000 0.996 49 E CA 1.202 57.512 56.400 -0.150 0.000 0.832 49 E CB -0.379 29.004 29.700 -0.529 0.000 0.756 49 E HN 0.532 nan 8.360 nan 0.000 0.491 50 F N -0.613 119.337 119.950 0.000 0.000 2.727 50 F HA 0.296 4.822 4.527 -0.002 0.000 0.302 50 F C -0.022 175.544 175.800 -0.390 0.000 1.107 50 F CA -0.191 57.679 58.000 -0.216 0.000 1.277 50 F CB 0.645 39.456 39.000 -0.315 0.000 1.079 50 F HN -0.142 nan 8.300 nan 0.000 0.594 51 Y N 0.443 120.881 120.300 0.231 0.000 2.446 51 Y HA 0.564 5.113 4.550 -0.002 0.000 0.345 51 Y C -0.159 175.826 175.900 0.141 0.000 0.984 51 Y CA -1.462 56.740 58.100 0.170 0.000 1.058 51 Y CB 1.481 40.032 38.460 0.152 0.000 1.220 51 Y HN -0.369 nan 8.280 nan 0.000 0.455 52 I N 4.024 124.777 120.570 0.305 0.000 2.569 52 I HA 0.314 4.483 4.170 -0.001 0.000 0.296 52 I C -0.981 175.280 176.117 0.241 0.000 1.028 52 I CA -0.983 60.455 61.300 0.229 0.000 1.082 52 I CB 1.756 39.862 38.000 0.177 0.000 1.264 52 I HN 0.425 nan 8.210 nan 0.000 0.429 53 L N 5.026 126.374 121.223 0.208 0.000 2.296 53 L HA 0.695 5.034 4.340 -0.001 0.000 0.286 53 L C -0.045 176.921 176.870 0.160 0.000 1.023 53 L CA 0.614 55.574 54.840 0.201 0.000 0.812 53 L CB 1.522 43.699 42.059 0.197 0.000 1.223 53 L HN 0.799 nan 8.230 nan 0.000 0.421 54 T N 3.021 117.658 114.554 0.139 0.000 2.696 54 T HA 0.842 5.191 4.350 -0.001 0.000 0.291 54 T C -1.325 173.387 174.700 0.020 0.000 1.095 54 T CA -0.073 62.068 62.100 0.069 0.000 1.026 54 T CB 1.314 70.207 68.868 0.042 0.000 1.390 54 T HN 0.815 nan 8.240 nan 0.000 0.513 55 A N 0.549 123.331 122.820 -0.064 0.000 2.306 55 A HA 0.754 5.073 4.320 -0.001 0.000 0.314 55 A C 1.395 178.815 177.584 -0.273 0.000 1.164 55 A CA 0.187 52.143 52.037 -0.135 0.000 0.822 55 A CB 0.526 19.471 19.000 -0.092 0.000 1.130 55 A HN 1.139 nan 8.150 nan 0.000 0.496 56 A N 1.386 123.956 122.820 -0.418 0.000 1.883 56 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 56 A C 1.841 179.016 177.584 -0.682 0.000 1.186 56 A CA 1.916 53.602 52.037 -0.585 0.000 0.624 56 A CB -1.144 17.256 19.000 -1.000 0.000 0.822 56 A HN 1.174 nan 8.150 nan 0.000 0.444 57 H N -1.422 117.034 119.070 -1.024 0.000 2.557 57 H HA -0.091 4.464 4.556 -0.002 0.000 0.287 57 H C 1.659 176.878 175.328 -0.181 0.000 1.043 57 H CA 1.399 57.042 56.048 -0.676 0.000 1.226 57 H CB -0.803 28.633 29.762 -0.543 0.000 1.361 57 H HN 0.407 nan 8.280 nan 0.000 0.592 58 c N 0.997 119.228 118.600 -0.615 0.000 2.481 58 c HA 0.120 4.689 4.570 -0.001 0.000 0.275 58 c C 2.439 176.502 174.090 -0.046 0.000 1.419 58 c CA -0.074 56.050 56.329 -0.342 0.000 1.773 58 c CB -0.795 41.515 42.510 -0.334 0.000 1.862 58 c HN 0.511 nan 8.230 nan 0.000 0.530 59 L N -0.781 120.465 121.223 0.038 0.000 2.672 59 L HA 0.104 4.443 4.340 -0.001 0.000 0.236 59 L C -0.067 176.910 176.870 0.178 0.000 1.186 59 L CA 0.581 55.476 54.840 0.091 0.000 0.977 59 L CB -0.600 41.550 42.059 0.151 0.000 1.203 59 L HN 0.467 nan 8.230 nan 0.000 0.448 60 Y N 0.109 120.372 120.300 -0.062 0.000 2.516 60 Y HA 0.472 5.017 4.550 -0.007 0.000 0.341 60 Y C 1.337 177.202 175.900 -0.058 0.000 0.912 60 Y CA -0.929 57.160 58.100 -0.018 0.000 1.167 60 Y CB 0.328 38.818 38.460 0.049 0.000 1.195 60 Y HN 0.195 nan 8.280 nan 0.000 0.610 61 A N 0.842 123.411 122.820 -0.419 0.000 2.824 61 A HA -0.256 4.064 4.320 -0.001 0.000 0.620 61 A C 1.367 178.827 177.584 -0.206 0.000 1.936 61 A CA 1.700 53.429 52.037 -0.515 0.000 2.253 61 A CB 0.296 18.596 19.000 -1.167 0.000 1.364 61 A HN 0.739 nan 8.150 nan 0.000 0.628 62 K N -0.457 119.878 120.400 -0.109 0.000 2.290 62 K HA 0.168 4.487 4.320 -0.001 0.000 0.225 62 K C 0.942 177.605 176.600 0.106 0.000 1.060 62 K CA 0.245 56.526 56.287 -0.009 0.000 0.903 62 K CB 0.261 32.748 32.500 -0.022 0.000 1.158 62 K HN 0.682 nan 8.250 nan 0.000 0.460 63 R N 0.701 121.265 120.500 0.106 0.000 2.393 63 R HA 0.292 4.632 4.340 -0.001 0.000 0.310 63 R C -1.478 174.971 176.300 0.247 0.000 0.968 63 R CA -0.534 55.644 56.100 0.130 0.000 0.867 63 R CB 0.793 31.120 30.300 0.046 0.000 1.124 63 R HN 0.200 nan 8.270 nan 0.000 0.450 64 F N 0.577 120.585 119.950 0.096 0.000 2.645 64 F HA 0.593 5.119 4.527 -0.001 0.000 0.310 64 F C -1.698 174.190 175.800 0.147 0.000 1.102 64 F CA -1.176 56.935 58.000 0.185 0.000 0.952 64 F CB 1.383 40.628 39.000 0.408 0.000 1.326 64 F HN 0.288 nan 8.300 nan 0.000 0.456 65 K N 1.620 122.107 120.400 0.146 0.000 2.385 65 K HA 0.690 5.009 4.320 -0.001 0.000 0.248 65 K C -1.599 175.107 176.600 0.177 0.000 0.955 65 K CA -1.395 54.906 56.287 0.024 0.000 0.816 65 K CB 3.001 35.521 32.500 0.032 0.000 1.250 65 K HN 0.692 nan 8.250 nan 0.000 0.434 66 V N 1.926 121.920 119.914 0.135 0.000 2.439 66 V HA 0.467 4.586 4.120 -0.001 0.000 0.282 66 V C -0.733 175.442 176.094 0.135 0.000 1.039 66 V CA -0.396 61.996 62.300 0.155 0.000 0.913 66 V CB 1.199 33.112 31.823 0.150 0.000 0.983 66 V HN 0.743 nan 8.190 nan 0.000 0.460 67 R N 4.868 125.430 120.500 0.103 0.000 2.514 67 R HA 0.817 5.156 4.340 -0.001 0.000 0.301 67 R C -0.962 175.396 176.300 0.096 0.000 0.962 67 R CA -0.304 55.853 56.100 0.095 0.000 0.882 67 R CB 1.985 32.312 30.300 0.045 0.000 1.143 67 R HN 0.912 nan 8.270 nan 0.000 0.452 68 V N 0.615 120.593 119.914 0.107 0.000 3.102 68 V HA 0.832 4.951 4.120 -0.001 0.000 0.312 68 V C 0.539 176.682 176.094 0.081 0.000 1.135 68 V CA -0.087 62.267 62.300 0.091 0.000 1.022 68 V CB 1.545 33.413 31.823 0.076 0.000 1.056 68 V HN 0.956 nan 8.190 nan 0.000 0.436 69 G N 0.635 109.471 108.800 0.060 0.000 2.153 69 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.252 69 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.252 69 G C -0.167 174.766 174.900 0.055 0.000 0.994 69 G CA 0.567 45.692 45.100 0.041 0.000 0.698 69 G HN 1.173 nan 8.290 nan 0.000 0.521 70 D N -0.715 119.746 120.400 0.102 0.000 2.168 70 D HA 0.630 5.270 4.640 -0.001 0.000 0.246 70 D C 1.320 177.791 176.300 0.285 0.000 1.050 70 D CA -0.730 53.363 54.000 0.154 0.000 0.857 70 D CB 0.693 41.560 40.800 0.112 0.000 1.169 70 D HN 0.232 nan 8.370 nan 0.000 0.453 71 R N 1.933 122.578 120.500 0.242 0.000 2.544 71 R HA 0.158 4.497 4.340 -0.001 0.000 0.303 71 R C 0.031 176.492 176.300 0.268 0.000 0.939 71 R CA -0.258 55.961 56.100 0.198 0.000 1.102 71 R CB 0.676 30.997 30.300 0.034 0.000 1.440 71 R HN 0.254 nan 8.270 nan 0.000 0.532 72 N N 1.248 120.104 118.700 0.260 0.000 2.664 72 N HA -0.012 4.727 4.740 -0.001 0.000 0.268 72 N C -0.878 174.682 175.510 0.082 0.000 1.222 72 N CA -0.027 53.135 53.050 0.187 0.000 0.805 72 N CB 1.615 40.159 38.487 0.094 0.000 1.399 72 N HN -0.032 nan 8.380 nan 0.000 0.547 73 T N 0.677 115.237 114.554 0.010 0.000 4.578 73 T HA 0.164 4.513 4.350 -0.001 0.000 0.236 73 T C 0.659 175.328 174.700 -0.051 0.000 1.038 73 T CA 0.146 62.167 62.100 -0.132 0.000 1.067 73 T CB -0.615 68.066 68.868 -0.313 0.000 1.390 73 T HN 0.742 nan 8.240 nan 0.000 1.076 74 E N -0.024 120.166 120.200 -0.018 0.000 1.916 74 E HA -0.038 4.312 4.350 -0.001 0.000 0.163 74 E C -0.611 175.991 176.600 0.003 0.000 0.816 74 E CA -0.577 55.820 56.400 -0.005 0.000 1.258 74 E CB -0.251 29.453 29.700 0.007 0.000 2.604 74 E HN 0.581 nan 8.360 nan 0.000 0.627 75 Q N 1.629 121.433 119.800 0.007 0.000 2.350 75 Q HA 0.246 4.586 4.340 -0.001 0.000 0.255 75 Q C -1.350 174.655 176.000 0.008 0.000 0.951 75 Q CA -0.699 55.109 55.803 0.009 0.000 0.751 75 Q CB 2.194 30.941 28.738 0.016 0.000 1.296 75 Q HN 0.091 nan 8.270 nan 0.000 0.453 76 E N 2.704 122.906 120.200 0.003 0.000 2.175 76 E HA -0.114 4.235 4.350 -0.001 0.000 0.247 76 E C -0.110 176.493 176.600 0.006 0.000 1.259 76 E CA 0.605 57.007 56.400 0.003 0.000 0.969 76 E CB 0.132 29.832 29.700 -0.000 0.000 1.051 76 E HN 0.488 nan 8.360 nan 0.000 0.448 77 E N 3.076 123.282 120.200 0.010 0.000 2.472 77 E HA -0.016 4.333 4.350 -0.001 0.000 0.200 77 E C 1.481 178.085 176.600 0.007 0.000 1.046 77 E CA 0.443 56.849 56.400 0.010 0.000 0.871 77 E CB 0.053 29.762 29.700 0.015 0.000 0.806 77 E HN 0.826 nan 8.360 nan 0.000 0.533 78 G N 0.649 109.453 108.800 0.006 0.000 2.417 78 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.233 78 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.233 78 G C 1.088 175.992 174.900 0.007 0.000 1.103 78 G CA 0.065 45.167 45.100 0.004 0.000 0.647 78 G HN 0.499 nan 8.290 nan 0.000 0.512 79 G N 0.689 109.495 108.800 0.010 0.000 3.026 79 G HA2 0.457 4.416 3.960 -0.001 0.000 0.208 79 G HA3 0.457 4.416 3.960 -0.001 0.000 0.208 79 G C 0.539 175.454 174.900 0.025 0.000 1.169 79 G CA 0.994 46.103 45.100 0.015 0.000 0.788 79 G HN 0.598 nan 8.290 nan 0.000 0.533 80 E N -0.154 120.060 120.200 0.024 0.000 2.376 80 E HA 0.653 5.002 4.350 -0.001 0.000 0.254 80 E C 0.173 176.796 176.600 0.039 0.000 1.213 80 E CA 0.281 56.702 56.400 0.034 0.000 0.945 80 E CB 0.987 30.702 29.700 0.024 0.000 1.057 80 E HN 0.235 nan 8.360 nan 0.000 0.479 81 A N -0.099 122.755 122.820 0.058 0.000 2.573 81 A HA 0.489 4.808 4.320 -0.001 0.000 0.299 81 A C -1.524 176.121 177.584 0.101 0.000 1.060 81 A CA -0.737 51.338 52.037 0.063 0.000 0.736 81 A CB 0.973 20.039 19.000 0.111 0.000 1.280 81 A HN 0.258 nan 8.150 nan 0.000 0.401 82 V N 3.502 123.427 119.914 0.018 0.000 2.547 82 V HA 0.582 4.701 4.120 -0.001 0.000 0.299 82 V C -0.332 175.714 176.094 -0.079 0.000 1.040 82 V CA -0.433 61.885 62.300 0.030 0.000 0.913 82 V CB 1.664 33.483 31.823 -0.008 0.000 0.992 82 V HN 0.901 nan 8.190 nan 0.000 0.449 83 H N 2.424 121.493 119.070 -0.002 0.000 2.717 83 H HA 0.473 5.028 4.556 -0.002 0.000 0.366 83 H C -0.751 174.561 175.328 -0.027 0.000 1.132 83 H CA -0.598 55.442 56.048 -0.014 0.000 1.180 83 H CB 2.603 32.361 29.762 -0.007 0.000 1.678 83 H HN 0.665 nan 8.280 nan 0.000 0.537 84 E N 1.290 121.516 120.200 0.042 0.000 2.283 84 E HA 0.295 4.644 4.350 -0.001 0.000 0.267 84 E C -0.530 176.057 176.600 -0.022 0.000 1.045 84 E CA -0.852 55.536 56.400 -0.020 0.000 0.884 84 E CB 1.946 31.622 29.700 -0.040 0.000 1.106 84 E HN 0.155 nan 8.360 nan 0.000 0.408 85 V N 2.443 122.290 119.914 -0.112 0.000 2.407 85 V HA 0.023 4.143 4.120 -0.001 0.000 0.278 85 V C 1.042 177.092 176.094 -0.073 0.000 1.037 85 V CA 0.127 62.361 62.300 -0.110 0.000 0.900 85 V CB 1.250 32.923 31.823 -0.250 0.000 0.983 85 V HN 0.809 nan 8.190 nan 0.000 0.459 86 E N 4.358 124.536 120.200 -0.037 0.000 2.057 86 E HA 0.058 4.407 4.350 -0.001 0.000 0.190 86 E C 0.311 176.894 176.600 -0.029 0.000 0.969 86 E CA 0.784 57.163 56.400 -0.034 0.000 0.812 86 E CB 0.845 30.522 29.700 -0.039 0.000 0.777 86 E HN 0.477 nan 8.360 nan 0.000 0.455 87 V N 1.424 121.330 119.914 -0.015 0.000 2.733 87 V HA 0.424 4.543 4.120 -0.001 0.000 0.306 87 V C -1.261 174.869 176.094 0.059 0.000 1.084 87 V CA -0.791 61.518 62.300 0.015 0.000 0.905 87 V CB 1.786 33.617 31.823 0.012 0.000 1.010 87 V HN 0.072 nan 8.190 nan 0.000 0.424 88 V N 7.912 127.877 119.914 0.084 0.000 2.394 88 V HA 0.645 4.764 4.120 -0.001 0.000 0.282 88 V C -0.345 175.836 176.094 0.145 0.000 1.031 88 V CA -0.292 62.096 62.300 0.147 0.000 0.881 88 V CB 1.357 33.300 31.823 0.200 0.000 0.982 88 V HN 0.774 nan 8.190 nan 0.000 0.451 89 I N 6.971 127.642 120.570 0.168 0.000 2.310 89 I HA 0.420 4.589 4.170 -0.001 0.000 0.287 89 I C 0.305 176.599 176.117 0.295 0.000 1.073 89 I CA -0.302 61.097 61.300 0.164 0.000 1.216 89 I CB 0.799 38.830 38.000 0.051 0.000 1.415 89 I HN 0.666 nan 8.210 nan 0.000 0.480 90 K N 4.909 125.469 120.400 0.268 0.000 2.144 90 K HA 0.219 4.538 4.320 -0.001 0.000 0.270 90 K C -0.120 176.701 176.600 0.368 0.000 1.005 90 K CA -0.602 55.858 56.287 0.288 0.000 0.932 90 K CB 0.895 33.533 32.500 0.229 0.000 1.021 90 K HN 0.441 nan 8.250 nan 0.000 0.462 91 H N 3.253 122.436 119.070 0.188 0.000 2.742 91 H HA 0.034 4.589 4.556 -0.002 0.000 0.302 91 H C 0.271 175.651 175.328 0.086 0.000 1.069 91 H CA 0.181 56.277 56.048 0.080 0.000 1.446 91 H CB 0.854 30.384 29.762 -0.386 0.000 1.462 91 H HN 0.703 nan 8.280 nan 0.000 0.499 92 N N 4.684 123.483 118.700 0.165 0.000 2.036 92 N HA -0.181 4.558 4.740 -0.001 0.000 0.195 92 N C 1.462 177.027 175.510 0.091 0.000 1.037 92 N CA 1.054 54.178 53.050 0.124 0.000 0.855 92 N CB -0.060 38.451 38.487 0.040 0.000 1.033 92 N HN 0.509 nan 8.380 nan 0.000 0.423 93 R N -0.062 120.459 120.500 0.036 0.000 2.355 93 R HA -0.052 4.287 4.340 -0.001 0.000 0.219 93 R C -0.042 176.079 176.300 -0.298 0.000 1.107 93 R CA 0.066 55.920 56.100 -0.410 0.000 1.021 93 R CB -1.086 28.382 30.300 -1.387 0.000 0.852 93 R HN 0.321 nan 8.270 nan 0.000 0.475 94 F N 2.194 122.067 119.950 -0.128 0.000 2.495 94 F HA 0.051 4.581 4.527 0.004 0.000 0.365 94 F C 0.308 176.062 175.800 -0.077 0.000 1.090 94 F CA -0.157 57.808 58.000 -0.059 0.000 1.235 94 F CB 0.720 39.688 39.000 -0.053 0.000 1.119 94 F HN -0.109 nan 8.300 nan 0.000 0.562 95 T N 4.079 117.873 114.554 -1.266 0.000 2.952 95 T HA 0.313 4.663 4.350 -0.001 0.000 0.305 95 T C 0.212 174.159 174.700 -1.254 0.000 1.064 95 T CA -1.030 60.455 62.100 -1.025 0.000 1.008 95 T CB 1.790 70.392 68.868 -0.444 0.000 1.078 95 T HN 0.588 nan 8.240 nan 0.000 0.459 96 K N 1.782 121.620 120.400 -0.936 0.000 2.365 96 K HA -0.060 4.260 4.320 -0.001 0.000 0.199 96 K C 1.348 177.784 176.600 -0.273 0.000 1.045 96 K CA 0.796 56.702 56.287 -0.636 0.000 0.962 96 K CB -0.134 32.145 32.500 -0.368 0.000 0.759 96 K HN 0.859 nan 8.250 nan 0.000 0.469 97 E N 1.368 121.405 120.200 -0.272 0.000 2.427 97 E HA -0.064 4.285 4.350 -0.001 0.000 0.196 97 E C 0.936 177.393 176.600 -0.237 0.000 1.028 97 E CA 1.317 57.594 56.400 -0.205 0.000 0.864 97 E CB -0.146 29.459 29.700 -0.158 0.000 0.813 97 E HN 0.471 nan 8.360 nan 0.000 0.514 98 T N -4.625 109.790 114.554 -0.232 0.000 2.992 98 T HA 0.072 4.421 4.350 -0.001 0.000 0.255 98 T C 0.554 175.164 174.700 -0.150 0.000 0.938 98 T CA -0.152 61.823 62.100 -0.209 0.000 0.895 98 T CB -0.490 68.309 68.868 -0.114 0.000 1.221 98 T HN 0.128 nan 8.240 nan 0.000 0.512 99 Y N 1.330 121.390 120.300 -0.399 0.000 4.272 99 Y HA -0.164 4.383 4.550 -0.005 0.000 0.232 99 Y C 0.031 175.954 175.900 0.038 0.000 1.149 99 Y CA 0.357 58.326 58.100 -0.218 0.000 1.961 99 Y CB -1.681 36.438 38.460 -0.569 0.000 1.611 99 Y HN 0.382 nan 8.280 nan 0.000 0.682 100 D N -0.140 120.314 120.400 0.090 0.000 2.256 100 D HA 0.368 5.008 4.640 -0.001 0.000 0.250 100 D C 0.126 176.639 176.300 0.354 0.000 1.093 100 D CA 0.137 54.234 54.000 0.161 0.000 0.882 100 D CB 0.222 41.124 40.800 0.171 0.000 1.185 100 D HN 0.096 nan 8.370 nan 0.000 0.437 101 F N 0.779 120.735 119.950 0.010 0.000 3.028 101 F HA -0.207 4.319 4.527 -0.002 0.000 0.306 101 F C 0.397 176.071 175.800 -0.211 0.000 0.896 101 F CA 0.002 57.801 58.000 -0.335 0.000 1.184 101 F CB -1.439 37.219 39.000 -0.570 0.000 1.213 101 F HN 0.359 nan 8.300 nan 0.000 0.629 102 D N 2.385 122.802 120.400 0.028 0.000 2.545 102 D HA 0.408 5.047 4.640 -0.001 0.000 0.227 102 D C 0.032 176.203 176.300 -0.215 0.000 1.150 102 D CA 0.551 54.476 54.000 -0.125 0.000 1.046 102 D CB -0.009 40.852 40.800 0.102 0.000 1.098 102 D HN 0.480 nan 8.370 nan 0.000 0.502 103 I N 0.573 120.938 120.570 -0.342 0.000 2.775 103 I HA 0.635 4.804 4.170 -0.001 0.000 0.295 103 I C -1.953 174.075 176.117 -0.147 0.000 1.287 103 I CA -0.578 60.556 61.300 -0.276 0.000 1.029 103 I CB 1.748 39.435 38.000 -0.522 0.000 1.282 103 I HN 0.204 nan 8.210 nan 0.000 0.426 104 A N 6.072 128.932 122.820 0.067 0.000 2.574 104 A HA 0.791 5.110 4.320 -0.001 0.000 0.297 104 A C -1.999 175.777 177.584 0.320 0.000 1.062 104 A CA -0.489 51.700 52.037 0.252 0.000 0.686 104 A CB 1.961 21.045 19.000 0.140 0.000 1.285 104 A HN 0.424 nan 8.150 nan 0.000 0.403 105 V N 1.721 121.852 119.914 0.361 0.000 2.628 105 V HA 0.573 4.692 4.120 -0.001 0.000 0.306 105 V C -0.601 175.657 176.094 0.274 0.000 1.045 105 V CA -0.416 62.057 62.300 0.290 0.000 0.905 105 V CB 1.586 33.524 31.823 0.193 0.000 0.997 105 V HN 0.726 nan 8.190 nan 0.000 0.436 106 L N 4.233 125.635 121.223 0.297 0.000 2.333 106 L HA 0.649 4.989 4.340 -0.001 0.000 0.280 106 L C -0.195 176.795 176.870 0.199 0.000 1.004 106 L CA -0.691 54.292 54.840 0.239 0.000 0.820 106 L CB 1.797 43.989 42.059 0.221 0.000 1.247 106 L HN 0.570 nan 8.230 nan 0.000 0.416 107 R N 3.845 124.391 120.500 0.077 0.000 2.207 107 R HA 0.505 4.844 4.340 -0.001 0.000 0.334 107 R C -1.036 175.207 176.300 -0.096 0.000 1.013 107 R CA -0.220 55.760 56.100 -0.200 0.000 0.858 107 R CB 0.440 30.649 30.300 -0.152 0.000 1.094 107 R HN 0.572 nan 8.270 nan 0.000 0.457 108 L N 4.815 126.010 121.223 -0.048 0.000 2.397 108 L HA 0.142 4.482 4.340 -0.001 0.000 0.271 108 L C 1.600 178.584 176.870 0.190 0.000 1.148 108 L CA -0.316 54.580 54.840 0.093 0.000 0.825 108 L CB 0.901 43.005 42.059 0.074 0.000 1.117 108 L HN 0.712 nan 8.230 nan 0.000 0.456 109 K N 1.517 122.002 120.400 0.141 0.000 2.026 109 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 109 K C 0.676 177.420 176.600 0.239 0.000 1.048 109 K CA 1.342 57.705 56.287 0.127 0.000 0.929 109 K CB 0.050 32.582 32.500 0.054 0.000 0.713 109 K HN 0.835 nan 8.250 nan 0.000 0.439 110 T N -0.268 114.420 114.554 0.224 0.000 2.885 110 T HA 0.499 4.848 4.350 -0.001 0.000 0.285 110 T C -2.875 171.829 174.700 0.007 0.000 1.019 110 T CA -2.390 59.796 62.100 0.143 0.000 1.010 110 T CB 2.218 71.094 68.868 0.014 0.000 1.022 110 T HN -0.157 nan 8.240 nan 0.000 0.466 111 P HA 0.248 nan 4.420 nan 0.000 0.268 111 P C -0.420 176.705 177.300 -0.291 0.000 1.205 111 P CA -0.305 62.340 63.100 -0.759 0.000 0.771 111 P CB 0.245 31.498 31.700 -0.745 0.000 0.858 112 I N 2.283 122.592 120.570 -0.436 0.000 2.379 112 I HA 0.073 4.243 4.170 -0.001 0.000 0.290 112 I C 1.104 177.011 176.117 -0.350 0.000 1.063 112 I CA -0.103 61.014 61.300 -0.305 0.000 1.351 112 I CB 0.470 38.346 38.000 -0.207 0.000 1.410 112 I HN 0.311 nan 8.210 nan 0.000 0.505 113 T N 5.539 120.001 114.554 -0.154 0.000 2.761 113 T HA 0.313 4.662 4.350 -0.001 0.000 0.296 113 T C -0.237 174.451 174.700 -0.020 0.000 0.934 113 T CA -0.515 61.465 62.100 -0.199 0.000 1.091 113 T CB 0.038 68.856 68.868 -0.083 0.000 0.896 113 T HN 0.126 nan 8.240 nan 0.000 0.515 114 F N 5.570 125.509 119.950 -0.018 0.000 2.467 114 F HA 0.521 5.047 4.527 -0.002 0.000 0.362 114 F C 1.210 177.006 175.800 -0.007 0.000 1.090 114 F CA -0.965 57.030 58.000 -0.009 0.000 1.202 114 F CB 0.268 39.269 39.000 0.001 0.000 1.113 114 F HN 0.726 nan 8.300 nan 0.000 0.541 115 R N 2.847 123.456 120.500 0.182 0.000 2.929 115 R HA 0.560 4.899 4.340 -0.001 0.000 0.259 115 R C -0.940 175.387 176.300 0.045 0.000 1.141 115 R CA -1.199 54.954 56.100 0.089 0.000 0.991 115 R CB 0.634 30.969 30.300 0.058 0.000 1.287 115 R HN 0.511 nan 8.270 nan 0.000 0.450 116 M N 1.820 121.429 119.600 0.015 0.000 2.248 116 M HA 0.045 4.525 4.480 -0.001 0.000 0.343 116 M C -0.219 176.060 176.300 -0.037 0.000 1.243 116 M CA 1.877 57.166 55.300 -0.019 0.000 1.025 116 M CB -0.641 31.948 32.600 -0.018 0.000 1.759 116 M HN 0.819 nan 8.290 nan 0.000 0.452 117 N N 0.665 119.312 118.700 -0.088 0.000 2.936 117 N HA -0.156 4.583 4.740 -0.001 0.000 0.236 117 N C -1.182 174.266 175.510 -0.104 0.000 0.930 117 N CA 0.743 53.720 53.050 -0.122 0.000 0.966 117 N CB -0.976 37.464 38.487 -0.078 0.000 1.090 117 N HN 0.425 nan 8.380 nan 0.000 0.592 118 V N 0.230 120.113 119.914 -0.052 0.000 2.385 118 V HA 0.829 4.949 4.120 -0.001 0.000 0.277 118 V C -0.327 175.756 176.094 -0.019 0.000 1.012 118 V CA -0.116 62.187 62.300 0.006 0.000 0.832 118 V CB 1.286 33.168 31.823 0.098 0.000 1.028 118 V HN 0.291 nan 8.190 nan 0.000 0.436 119 A N 6.720 129.446 122.820 -0.156 0.000 2.604 119 A HA 1.001 5.320 4.320 -0.001 0.000 0.295 119 A C -3.238 174.188 177.584 -0.264 0.000 1.067 119 A CA -1.387 50.414 52.037 -0.393 0.000 0.683 119 A CB 2.504 21.372 19.000 -0.221 0.000 1.281 119 A HN 0.442 nan 8.150 nan 0.000 0.407 120 P HA 0.512 nan 4.420 nan 0.000 0.279 120 P C -0.350 176.973 177.300 0.038 0.000 1.252 120 P CA -0.039 62.985 63.100 -0.127 0.000 0.811 120 P CB 1.579 33.154 31.700 -0.209 0.000 1.035 121 A N 1.621 124.443 122.820 0.004 0.000 2.306 121 A HA 0.448 4.767 4.320 -0.001 0.000 0.314 121 A C 0.211 177.688 177.584 -0.179 0.000 1.164 121 A CA -0.475 51.398 52.037 -0.273 0.000 0.822 121 A CB -0.003 18.709 19.000 -0.480 0.000 1.130 121 A HN 0.624 nan 8.150 nan 0.000 0.496 122 C N 2.152 121.285 119.300 -0.279 0.000 2.657 122 C HA 0.415 4.874 4.460 -0.001 0.000 0.404 122 C C 0.731 175.764 174.990 0.071 0.000 1.291 122 C CA -0.574 58.356 59.018 -0.147 0.000 2.218 122 C CB -0.421 27.085 27.740 -0.390 0.000 2.687 122 C HN 0.700 nan 8.230 nan 0.000 0.634 123 L N 1.607 122.923 121.223 0.155 0.000 2.416 123 L HA 0.532 4.871 4.340 -0.001 0.000 0.263 123 L C 0.371 177.417 176.870 0.293 0.000 1.065 123 L CA 0.124 55.084 54.840 0.202 0.000 0.798 123 L CB 0.656 42.800 42.059 0.142 0.000 1.267 123 L HN 0.742 nan 8.230 nan 0.000 0.467 124 E N -0.086 120.185 120.200 0.118 0.000 2.227 124 E HA 0.293 4.642 4.350 -0.001 0.000 0.268 124 E C 0.302 176.940 176.600 0.062 0.000 0.907 124 E CA -0.651 55.793 56.400 0.074 0.000 0.786 124 E CB 2.677 32.400 29.700 0.037 0.000 1.191 124 E HN 0.363 nan 8.360 nan 0.000 0.411 125 R N 1.832 122.350 120.500 0.028 0.000 2.122 125 R HA -0.242 4.097 4.340 -0.001 0.000 0.236 125 R C 0.938 177.212 176.300 -0.044 0.000 1.129 125 R CA 2.404 58.495 56.100 -0.014 0.000 0.925 125 R CB -0.072 30.218 30.300 -0.016 0.000 0.850 125 R HN 0.558 nan 8.270 nan 0.000 0.431 126 D N -0.709 119.679 120.400 -0.020 0.000 2.084 126 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 126 D C 1.454 177.728 176.300 -0.044 0.000 0.990 126 D CA 1.300 55.277 54.000 -0.038 0.000 0.826 126 D CB -0.688 40.104 40.800 -0.013 0.000 0.971 126 D HN 0.407 nan 8.370 nan 0.000 0.453 127 W N 2.063 123.252 121.300 -0.186 0.000 2.335 127 W HA -0.184 4.475 4.660 -0.002 0.000 0.311 127 W C 2.396 178.729 176.519 -0.310 0.000 1.213 127 W CA 2.495 59.690 57.345 -0.252 0.000 1.274 127 W CB -0.511 28.780 29.460 -0.282 0.000 1.148 127 W HN -0.010 nan 8.180 nan 0.000 0.498 128 A N 0.485 123.153 122.820 -0.253 0.000 1.851 128 A HA -0.281 4.038 4.320 -0.001 0.000 0.216 128 A C 1.849 179.147 177.584 -0.477 0.000 1.195 128 A CA 2.169 53.938 52.037 -0.447 0.000 0.622 128 A CB -1.102 17.781 19.000 -0.195 0.000 0.831 128 A HN 0.496 nan 8.150 nan 0.000 0.444 129 E N -0.355 119.643 120.200 -0.336 0.000 2.153 129 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 129 E C 1.641 178.016 176.600 -0.375 0.000 0.988 129 E CA 1.141 57.338 56.400 -0.339 0.000 0.811 129 E CB -0.210 29.345 29.700 -0.241 0.000 0.746 129 E HN 0.502 nan 8.360 nan 0.000 0.466 130 S N 0.106 115.584 115.700 -0.369 0.000 2.906 130 S HA 0.017 4.486 4.470 -0.001 0.000 0.234 130 S C 1.089 175.411 174.600 -0.465 0.000 0.973 130 S CA -0.006 57.983 58.200 -0.352 0.000 1.036 130 S CB -0.644 62.400 63.200 -0.260 0.000 0.798 130 S HN 0.248 nan 8.310 nan 0.000 0.498 131 M N -0.190 119.008 119.600 -0.669 0.000 2.759 131 M HA -0.276 4.203 4.480 -0.001 0.000 0.138 131 M C 1.407 177.067 176.300 -1.067 0.000 0.705 131 M CA 1.851 56.462 55.300 -1.148 0.000 0.507 131 M CB -2.383 29.608 32.600 -1.014 0.000 1.882 131 M HN 0.651 nan 8.290 nan 0.000 0.312 132 T N -3.241 110.937 114.554 -0.628 0.000 3.107 132 T HA 0.184 4.533 4.350 -0.001 0.000 0.249 132 T C 0.530 175.052 174.700 -0.297 0.000 1.096 132 T CA 0.226 62.069 62.100 -0.427 0.000 1.012 132 T CB 0.232 68.904 68.868 -0.328 0.000 0.977 132 T HN 0.420 nan 8.240 nan 0.000 0.527 133 Q N 1.044 120.670 119.800 -0.289 0.000 2.651 133 Q HA 0.228 4.567 4.340 -0.001 0.000 0.224 133 Q C 1.557 177.569 176.000 0.020 0.000 1.094 133 Q CA 0.077 55.828 55.803 -0.085 0.000 1.018 133 Q CB 0.632 29.370 28.738 0.000 0.000 1.292 133 Q HN -0.041 nan 8.270 nan 0.000 0.588 134 K N -0.519 119.925 120.400 0.074 0.000 2.076 134 K HA 0.055 4.374 4.320 -0.001 0.000 0.204 134 K C 0.501 177.202 176.600 0.168 0.000 1.051 134 K CA 1.388 57.733 56.287 0.095 0.000 0.949 134 K CB 0.007 32.536 32.500 0.048 0.000 0.726 134 K HN 0.881 nan 8.250 nan 0.000 0.443 135 T N -2.954 111.690 114.554 0.149 0.000 2.838 135 T HA 0.705 5.054 4.350 -0.001 0.000 0.292 135 T C 0.064 174.762 174.700 -0.003 0.000 1.113 135 T CA -0.800 61.325 62.100 0.041 0.000 1.008 135 T CB 2.244 71.109 68.868 -0.005 0.000 1.259 135 T HN 0.127 nan 8.240 nan 0.000 0.520 136 G N -0.377 108.299 108.800 -0.208 0.000 2.798 136 G HA2 0.666 4.625 3.960 -0.001 0.000 0.286 136 G HA3 0.666 4.625 3.960 -0.001 0.000 0.286 136 G C -1.719 172.976 174.900 -0.341 0.000 1.389 136 G CA -0.909 44.022 45.100 -0.283 0.000 0.894 136 G HN 0.725 nan 8.290 nan 0.000 0.488 137 I N 0.599 120.942 120.570 -0.380 0.000 2.498 137 I HA 0.538 4.707 4.170 -0.001 0.000 0.290 137 I C -0.362 175.584 176.117 -0.284 0.000 1.032 137 I CA -1.043 60.129 61.300 -0.214 0.000 1.073 137 I CB 1.041 39.054 38.000 0.021 0.000 1.251 137 I HN 0.318 nan 8.210 nan 0.000 0.426 138 V N 5.997 125.816 119.914 -0.158 0.000 2.815 138 V HA 0.907 5.026 4.120 -0.001 0.000 0.314 138 V C -0.314 175.797 176.094 0.028 0.000 1.064 138 V CA -0.061 62.234 62.300 -0.009 0.000 0.952 138 V CB 2.160 34.067 31.823 0.140 0.000 1.020 138 V HN 1.033 nan 8.190 nan 0.000 0.439 139 S N 3.220 118.954 115.700 0.057 0.000 2.615 139 S HA 1.024 5.493 4.470 -0.001 0.000 0.269 139 S C -0.425 174.164 174.600 -0.020 0.000 1.161 139 S CA -0.117 58.079 58.200 -0.007 0.000 0.817 139 S CB 1.440 64.619 63.200 -0.036 0.000 1.131 139 S HN 2.275 nan 8.310 nan 0.000 0.467 140 G N -0.448 108.281 108.800 -0.117 0.000 2.324 140 G HA2 0.414 4.373 3.960 -0.001 0.000 0.293 140 G HA3 0.414 4.373 3.960 -0.001 0.000 0.293 140 G C -1.248 173.518 174.900 -0.225 0.000 1.297 140 G CA -0.731 44.298 45.100 -0.120 0.000 0.853 140 G HN 0.637 nan 8.290 nan 0.000 0.535 141 F N 1.772 121.726 119.950 0.007 0.000 2.641 141 F HA 0.399 4.925 4.527 -0.002 0.000 0.302 141 F C 1.927 177.739 175.800 0.021 0.000 1.098 141 F CA 0.238 58.244 58.000 0.010 0.000 1.318 141 F CB 0.573 39.577 39.000 0.006 0.000 1.035 141 F HN 0.670 nan 8.300 nan 0.000 0.551 142 G N 0.467 109.356 108.800 0.148 0.000 2.712 142 G HA2 0.138 4.097 3.960 -0.001 0.000 0.258 142 G HA3 0.138 4.097 3.960 -0.001 0.000 0.258 142 G C 0.117 175.075 174.900 0.097 0.000 1.241 142 G CA -0.677 44.491 45.100 0.113 0.000 0.923 142 G HN 0.178 nan 8.290 nan 0.000 0.548 143 R N -1.233 119.320 120.500 0.088 0.000 2.679 143 R HA 0.200 4.539 4.340 -0.001 0.000 0.268 143 R C 1.655 177.989 176.300 0.057 0.000 1.044 143 R CA 0.750 56.903 56.100 0.088 0.000 1.105 143 R CB 0.407 30.762 30.300 0.093 0.000 0.989 143 R HN 0.649 nan 8.270 nan 0.000 0.447 144 T N -1.928 112.674 114.554 0.080 0.000 3.107 144 T HA 0.123 4.472 4.350 -0.001 0.000 0.249 144 T C 0.072 174.588 174.700 -0.305 0.000 1.096 144 T CA 0.265 62.344 62.100 -0.036 0.000 1.012 144 T CB -0.082 68.815 68.868 0.049 0.000 0.977 144 T HN 0.608 nan 8.240 nan 0.000 0.527 148 K N 0.519 120.976 120.400 0.094 0.000 2.373 148 K HA 0.249 4.569 4.320 -0.001 0.000 0.200 148 K C 0.860 177.496 176.600 0.061 0.000 1.054 148 K CA 0.322 56.647 56.287 0.063 0.000 1.065 148 K CB 1.439 33.963 32.500 0.039 0.000 0.886 148 K HN 0.060 nan 8.250 nan 0.000 0.546 149 G N 2.092 110.948 108.800 0.094 0.000 2.479 149 G HA2 0.012 3.971 3.960 -0.001 0.000 0.275 149 G HA3 0.012 3.971 3.960 -0.001 0.000 0.275 149 G C -0.075 174.873 174.900 0.080 0.000 1.421 149 G CA -0.351 44.796 45.100 0.079 0.000 1.059 149 G HN 0.170 nan 8.290 nan 0.000 0.535 150 R N -1.010 119.539 120.500 0.082 0.000 2.856 150 R HA 0.468 4.808 4.340 -0.001 0.000 0.258 150 R C -0.574 175.782 176.300 0.093 0.000 1.066 150 R CA -0.847 55.298 56.100 0.076 0.000 1.045 150 R CB 0.674 31.010 30.300 0.059 0.000 1.178 150 R HN 0.349 nan 8.270 nan 0.000 0.499 151 Q N 1.374 121.229 119.800 0.091 0.000 2.269 151 Q HA -0.009 4.330 4.340 -0.001 0.000 0.300 151 Q C -0.310 175.763 176.000 0.122 0.000 1.070 151 Q CA 0.626 56.493 55.803 0.108 0.000 0.957 151 Q CB 0.567 29.364 28.738 0.098 0.000 1.131 151 Q HN 0.628 nan 8.270 nan 0.000 0.377 152 S N 2.330 118.120 115.700 0.150 0.000 2.566 152 S HA -0.007 4.462 4.470 -0.001 0.000 0.280 152 S C 0.869 175.604 174.600 0.225 0.000 1.343 152 S CA 0.438 58.737 58.200 0.164 0.000 1.036 152 S CB 0.707 63.992 63.200 0.141 0.000 0.866 152 S HN 0.807 nan 8.310 nan 0.000 0.526 153 T N 3.475 118.140 114.554 0.184 0.000 3.044 153 T HA 0.247 4.596 4.350 -0.001 0.000 0.250 153 T C 0.290 175.162 174.700 0.285 0.000 1.081 153 T CA 0.156 62.363 62.100 0.179 0.000 1.040 153 T CB -0.093 68.833 68.868 0.098 0.000 0.962 153 T HN 0.455 nan 8.240 nan 0.000 0.506 154 R N 1.275 121.932 120.500 0.261 0.000 2.670 154 R HA 0.436 4.776 4.340 -0.001 0.000 0.289 154 R C -1.021 175.230 176.300 -0.082 0.000 0.965 154 R CA -0.977 55.232 56.100 0.182 0.000 0.899 154 R CB 1.504 31.840 30.300 0.061 0.000 1.173 154 R HN 0.184 nan 8.270 nan 0.000 0.456 155 L N 2.269 123.232 121.223 -0.433 0.000 2.410 155 L HA 0.222 4.561 4.340 -0.001 0.000 0.273 155 L C -0.387 176.240 176.870 -0.405 0.000 1.152 155 L CA 0.837 55.124 54.840 -0.922 0.000 0.855 155 L CB 0.211 41.723 42.059 -0.912 0.000 1.129 155 L HN 0.430 nan 8.230 nan 0.000 0.463 156 K N 5.665 125.865 120.400 -0.333 0.000 2.340 156 K HA 0.720 5.039 4.320 -0.001 0.000 0.244 156 K C -0.855 175.658 176.600 -0.145 0.000 0.973 156 K CA -0.822 55.357 56.287 -0.180 0.000 0.828 156 K CB 2.115 34.546 32.500 -0.115 0.000 1.226 156 K HN 0.733 nan 8.250 nan 0.000 0.437 157 M N 0.507 120.047 119.600 -0.099 0.000 2.690 157 M HA 0.665 5.144 4.480 -0.001 0.000 0.302 157 M C -1.356 174.918 176.300 -0.044 0.000 1.234 157 M CA -0.981 54.279 55.300 -0.067 0.000 0.853 157 M CB 2.032 34.593 32.600 -0.065 0.000 1.748 157 M HN 0.477 nan 8.290 nan 0.000 0.469 158 L N 1.229 122.433 121.223 -0.031 0.000 2.588 158 L HA 0.440 4.779 4.340 -0.001 0.000 0.263 158 L C -1.516 175.332 176.870 -0.037 0.000 0.935 158 L CA -0.261 54.563 54.840 -0.026 0.000 0.891 158 L CB 2.437 44.486 42.059 -0.017 0.000 1.318 158 L HN 1.067 nan 8.230 nan 0.000 0.409 159 E N 4.087 124.270 120.200 -0.028 0.000 2.129 159 E HA 0.394 4.743 4.350 -0.001 0.000 0.283 159 E C -1.008 175.564 176.600 -0.046 0.000 1.080 159 E CA -0.532 55.845 56.400 -0.038 0.000 0.867 159 E CB 1.030 30.724 29.700 -0.010 0.000 1.056 159 E HN 0.406 nan 8.360 nan 0.000 0.404 160 V N 2.734 122.592 119.914 -0.094 0.000 2.409 160 V HA 0.561 4.680 4.120 -0.001 0.000 0.291 160 V C -2.557 173.472 176.094 -0.109 0.000 1.020 160 V CA -2.805 59.452 62.300 -0.072 0.000 0.848 160 V CB 1.127 32.915 31.823 -0.059 0.000 0.990 160 V HN 0.594 nan 8.190 nan 0.000 0.430 161 P HA 0.231 nan 4.420 nan 0.000 0.269 161 P C -0.966 176.299 177.300 -0.057 0.000 1.209 161 P CA 0.137 63.222 63.100 -0.025 0.000 0.776 161 P CB 0.183 31.898 31.700 0.025 0.000 0.876 162 Y N 0.733 121.035 120.300 0.002 0.000 2.425 162 Y HA 0.187 4.736 4.550 -0.002 0.000 0.331 162 Y C 0.637 176.496 175.900 -0.068 0.000 1.157 162 Y CA 0.418 58.507 58.100 -0.018 0.000 1.372 162 Y CB 0.430 38.838 38.460 -0.086 0.000 1.253 162 Y HN 0.037 nan 8.280 nan 0.000 0.536 163 V N 4.122 124.065 119.914 0.048 0.000 2.398 163 V HA 0.082 4.202 4.120 -0.001 0.000 0.286 163 V C -0.265 175.755 176.094 -0.123 0.000 1.026 163 V CA -1.282 60.916 62.300 -0.170 0.000 0.868 163 V CB 1.463 32.948 31.823 -0.563 0.000 0.982 163 V HN 0.766 nan 8.190 nan 0.000 0.443 164 D N 3.426 123.755 120.400 -0.118 0.000 2.629 164 D HA -0.103 4.536 4.640 -0.001 0.000 0.228 164 D C 1.367 177.616 176.300 -0.084 0.000 1.127 164 D CA 0.565 54.515 54.000 -0.083 0.000 0.855 164 D CB 0.625 41.387 40.800 -0.062 0.000 1.180 164 D HN 0.529 nan 8.370 nan 0.000 0.484 165 R N 2.746 123.213 120.500 -0.055 0.000 2.120 165 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 165 R C 1.340 177.630 176.300 -0.017 0.000 1.123 165 R CA 1.284 57.365 56.100 -0.031 0.000 0.975 165 R CB 0.004 30.287 30.300 -0.029 0.000 0.866 165 R HN 0.555 nan 8.270 nan 0.000 0.446 166 N N 0.065 118.754 118.700 -0.018 0.000 2.051 166 N HA -0.118 4.621 4.740 -0.001 0.000 0.192 166 N C 1.768 177.288 175.510 0.017 0.000 1.049 166 N CA 1.825 54.876 53.050 0.001 0.000 0.845 166 N CB -0.656 37.831 38.487 -0.001 0.000 1.031 166 N HN 0.090 nan 8.380 nan 0.000 0.425 167 S N 1.190 116.897 115.700 0.012 0.000 2.389 167 S HA -0.241 4.228 4.470 -0.001 0.000 0.231 167 S C 2.326 176.988 174.600 0.103 0.000 1.052 167 S CA 1.310 59.546 58.200 0.060 0.000 1.053 167 S CB -0.995 62.235 63.200 0.049 0.000 0.886 167 S HN 0.537 nan 8.310 nan 0.000 0.456 168 c N 2.283 120.887 118.600 0.006 0.000 2.363 168 c HA -0.233 4.336 4.570 -0.001 0.000 0.274 168 c C 2.528 176.686 174.090 0.113 0.000 1.183 168 c CA 1.648 57.999 56.329 0.036 0.000 1.771 168 c CB -1.231 41.261 42.510 -0.031 0.000 2.059 168 c HN 0.619 nan 8.230 nan 0.000 0.455 169 K N 0.211 120.659 120.400 0.081 0.000 2.031 169 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 169 K C 1.934 178.583 176.600 0.082 0.000 1.049 169 K CA 1.351 57.691 56.287 0.088 0.000 0.939 169 K CB -0.410 32.129 32.500 0.065 0.000 0.717 169 K HN 0.502 nan 8.250 nan 0.000 0.438 170 L N 1.456 122.722 121.223 0.072 0.000 2.189 170 L HA -0.202 4.137 4.340 -0.001 0.000 0.214 170 L C 2.327 179.236 176.870 0.064 0.000 1.097 170 L CA 1.426 56.302 54.840 0.060 0.000 0.764 170 L CB -0.534 41.558 42.059 0.056 0.000 0.900 170 L HN 0.314 nan 8.230 nan 0.000 0.436 171 S N -3.020 112.743 115.700 0.105 0.000 2.517 171 S HA 0.037 4.506 4.470 -0.001 0.000 0.214 171 S C 0.939 175.576 174.600 0.062 0.000 0.991 171 S CA -0.307 57.943 58.200 0.083 0.000 0.906 171 S CB 0.238 63.523 63.200 0.141 0.000 0.789 171 S HN 0.208 nan 8.310 nan 0.000 0.513 172 S N 1.091 116.846 115.700 0.092 0.000 2.475 172 S HA 0.432 4.901 4.470 -0.001 0.000 0.281 172 S C 0.809 175.418 174.600 0.016 0.000 1.198 172 S CA -0.621 57.644 58.200 0.109 0.000 1.063 172 S CB 0.959 64.287 63.200 0.213 0.000 0.972 172 S HN 0.338 nan 8.310 nan 0.000 0.486 173 S N 3.905 119.532 115.700 -0.121 0.000 2.515 173 S HA 0.188 4.657 4.470 -0.001 0.000 0.231 173 S C -0.318 173.958 174.600 -0.540 0.000 0.987 173 S CA 0.574 58.532 58.200 -0.404 0.000 0.936 173 S CB -0.253 62.541 63.200 -0.677 0.000 0.766 173 S HN 0.660 nan 8.310 nan 0.000 0.528 174 F N 0.011 120.009 119.950 0.080 0.000 2.593 174 F HA 0.509 5.035 4.527 -0.001 0.000 0.320 174 F C 0.067 175.928 175.800 0.101 0.000 1.060 174 F CA -1.891 56.123 58.000 0.023 0.000 0.940 174 F CB 0.591 39.502 39.000 -0.148 0.000 1.268 174 F HN -0.187 nan 8.300 nan 0.000 0.475 175 I N 4.135 124.869 120.570 0.273 0.000 2.578 175 I HA -0.002 4.167 4.170 -0.001 0.000 0.286 175 I C -0.274 175.985 176.117 0.237 0.000 1.126 175 I CA 0.128 61.544 61.300 0.192 0.000 1.380 175 I CB -0.090 37.983 38.000 0.121 0.000 1.408 175 I HN 0.190 nan 8.210 nan 0.000 0.532 176 I N 7.026 127.736 120.570 0.234 0.000 2.389 176 I HA 0.027 4.196 4.170 -0.001 0.000 0.295 176 I C 1.187 177.392 176.117 0.148 0.000 1.117 176 I CA 0.166 61.607 61.300 0.235 0.000 1.317 176 I CB -0.052 38.049 38.000 0.168 0.000 1.431 176 I HN 0.581 nan 8.210 nan 0.000 0.521 177 T N 3.209 117.849 114.554 0.143 0.000 2.754 177 T HA 0.133 4.482 4.350 -0.001 0.000 0.286 177 T C 1.303 176.022 174.700 0.032 0.000 0.997 177 T CA -0.450 61.692 62.100 0.071 0.000 0.982 177 T CB 0.758 69.651 68.868 0.042 0.000 1.027 177 T HN 0.655 nan 8.240 nan 0.000 0.529 178 Q N 0.826 120.618 119.800 -0.013 0.000 2.234 178 Q HA -0.149 4.190 4.340 -0.001 0.000 0.206 178 Q C 0.967 176.909 176.000 -0.097 0.000 0.980 178 Q CA 1.403 57.175 55.803 -0.051 0.000 0.869 178 Q CB -0.479 28.219 28.738 -0.066 0.000 0.912 178 Q HN 0.582 nan 8.270 nan 0.000 0.436 179 N N 0.060 118.689 118.700 -0.118 0.000 2.313 179 N HA 0.245 4.984 4.740 -0.001 0.000 0.207 179 N C -0.338 175.197 175.510 0.041 0.000 1.141 179 N CA 0.394 53.366 53.050 -0.130 0.000 0.830 179 N CB 0.347 38.743 38.487 -0.151 0.000 1.008 179 N HN 0.367 nan 8.380 nan 0.000 0.481 180 M N -0.084 119.560 119.600 0.073 0.000 2.667 180 M HA 0.552 5.031 4.480 -0.001 0.000 0.286 180 M C -1.347 175.058 176.300 0.176 0.000 1.270 180 M CA -1.127 54.234 55.300 0.102 0.000 0.826 180 M CB 2.640 35.309 32.600 0.114 0.000 1.743 180 M HN -0.042 nan 8.290 nan 0.000 0.460 181 F N -1.187 118.760 119.950 -0.005 0.000 2.672 181 F HA 0.667 5.193 4.527 -0.001 0.000 0.311 181 F C -1.847 173.947 175.800 -0.010 0.000 1.113 181 F CA -1.371 56.616 58.000 -0.021 0.000 0.996 181 F CB 0.423 39.407 39.000 -0.026 0.000 1.286 181 F HN 0.572 nan 8.300 nan 0.000 0.441 182 c N 3.086 121.771 118.600 0.142 0.000 2.466 182 c HA 0.956 5.525 4.570 -0.001 0.000 0.379 182 c C 0.380 174.541 174.090 0.118 0.000 1.251 182 c CA 0.415 56.752 56.329 0.013 0.000 2.263 182 c CB 0.210 42.646 42.510 -0.124 0.000 2.511 182 c HN 1.131 nan 8.230 nan 0.000 0.573 183 A N 2.123 124.993 122.820 0.084 0.000 2.547 183 A HA 0.914 5.233 4.320 -0.001 0.000 0.297 183 A C -0.130 177.545 177.584 0.151 0.000 1.056 183 A CA 0.406 52.476 52.037 0.054 0.000 0.688 183 A CB 1.083 20.018 19.000 -0.109 0.000 1.282 183 A HN 2.122 nan 8.150 nan 0.000 0.400 184 G N 0.138 109.006 108.800 0.115 0.000 2.217 184 G HA2 0.358 4.317 3.960 -0.001 0.000 0.173 184 G HA3 0.358 4.317 3.960 -0.001 0.000 0.173 184 G C 1.174 176.207 174.900 0.222 0.000 1.324 184 G CA 0.878 46.082 45.100 0.174 0.000 1.225 184 G HN 2.285 nan 8.290 nan 0.000 0.494 185 T N -0.461 114.065 114.554 -0.046 0.000 2.840 185 T HA -0.340 4.010 4.350 -0.001 0.000 0.255 185 T C 1.287 175.972 174.700 -0.024 0.000 1.037 185 T CA 2.545 64.622 62.100 -0.038 0.000 1.162 185 T CB -0.653 68.203 68.868 -0.020 0.000 0.833 185 T HN 0.803 nan 8.240 nan 0.000 0.486 186 K N 1.880 122.275 120.400 -0.008 0.000 2.504 186 K HA -0.058 4.261 4.320 -0.001 0.000 0.278 186 K C 0.239 176.832 176.600 -0.011 0.000 1.025 186 K CA 0.131 56.417 56.287 -0.002 0.000 1.093 186 K CB 0.251 32.757 32.500 0.010 0.000 0.873 186 K HN 0.345 nan 8.250 nan 0.000 0.483 187 Q N 4.025 123.817 119.800 -0.013 0.000 3.159 187 Q HA 0.045 4.384 4.340 -0.001 0.000 0.280 187 Q C -0.936 175.044 176.000 -0.034 0.000 1.403 187 Q CA 0.719 56.508 55.803 -0.022 0.000 0.957 187 Q CB -0.072 28.657 28.738 -0.015 0.000 1.729 187 Q HN 0.496 nan 8.270 nan 0.000 0.551 188 E N 0.901 121.086 120.200 -0.024 0.000 2.304 188 E HA 0.449 4.798 4.350 -0.001 0.000 0.277 188 E C -1.390 175.207 176.600 -0.005 0.000 0.898 188 E CA -0.477 55.909 56.400 -0.023 0.000 0.764 188 E CB 1.806 31.500 29.700 -0.011 0.000 1.216 188 E HN 0.171 nan 8.360 nan 0.000 0.419 189 D N 0.688 121.085 120.400 -0.006 0.000 2.972 189 D HA 0.366 5.005 4.640 -0.001 0.000 0.294 189 D C -1.537 174.768 176.300 0.008 0.000 1.211 189 D CA -0.251 53.760 54.000 0.019 0.000 0.732 189 D CB 0.678 41.481 40.800 0.004 0.000 1.257 189 D HN 0.452 nan 8.370 nan 0.000 0.435 190 A N -0.169 122.662 122.820 0.019 0.000 2.251 190 A HA 0.764 5.084 4.320 -0.001 0.000 0.278 190 A C 0.227 177.804 177.584 -0.011 0.000 1.206 190 A CA 0.225 52.265 52.037 0.005 0.000 0.822 190 A CB 0.445 19.438 19.000 -0.011 0.000 1.187 190 A HN 0.909 nan 8.150 nan 0.000 0.504 191 c N -2.520 116.082 118.600 0.003 0.000 3.266 191 c HA 0.460 5.029 4.570 -0.001 0.000 0.369 191 c C -0.364 173.755 174.090 0.049 0.000 1.580 191 c CA -0.505 55.836 56.329 0.020 0.000 1.165 191 c CB 0.522 43.044 42.510 0.021 0.000 1.835 191 c HN 1.033 nan 8.230 nan 0.000 0.433 192 Q N 0.342 120.182 119.800 0.068 0.000 2.326 192 Q HA 0.343 4.682 4.340 -0.001 0.000 0.314 192 Q C 1.227 177.288 176.000 0.102 0.000 1.091 192 Q CA 2.023 57.883 55.803 0.095 0.000 0.974 192 Q CB 0.273 29.068 28.738 0.096 0.000 1.220 192 Q HN 1.717 nan 8.270 nan 0.000 0.398 193 G N 3.595 112.467 108.800 0.120 0.000 2.284 193 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.247 193 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.247 193 G C 0.425 175.378 174.900 0.088 0.000 1.012 193 G CA 0.343 45.511 45.100 0.114 0.000 0.618 193 G HN 0.771 nan 8.290 nan 0.000 0.521 194 D N 1.175 121.623 120.400 0.079 0.000 2.347 194 D HA 0.183 4.822 4.640 -0.001 0.000 0.213 194 D C 1.426 177.759 176.300 0.054 0.000 0.985 194 D CA 0.767 54.805 54.000 0.062 0.000 0.879 194 D CB 0.058 40.886 40.800 0.045 0.000 0.919 194 D HN 0.408 nan 8.370 nan 0.000 0.526 195 S N -0.645 115.098 115.700 0.071 0.000 2.558 195 S HA 0.291 4.760 4.470 -0.001 0.000 0.287 195 S C 1.626 176.231 174.600 0.008 0.000 1.321 195 S CA 0.674 58.925 58.200 0.086 0.000 1.048 195 S CB 1.057 64.370 63.200 0.189 0.000 0.844 195 S HN 0.450 nan 8.310 nan 0.000 0.512 196 G N 1.767 110.579 108.800 0.020 0.000 2.267 196 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.257 196 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.257 196 G C 0.527 175.461 174.900 0.057 0.000 0.998 196 G CA 0.147 45.246 45.100 -0.002 0.000 0.620 196 G HN 1.161 nan 8.290 nan 0.000 0.529 197 G N 1.095 109.939 108.800 0.073 0.000 2.716 197 G HA2 0.484 4.443 3.960 -0.001 0.000 0.251 197 G HA3 0.484 4.443 3.960 -0.001 0.000 0.251 197 G C -1.733 173.269 174.900 0.170 0.000 1.224 197 G CA 0.130 45.296 45.100 0.111 0.000 0.891 197 G HN 0.451 nan 8.290 nan 0.000 0.561 198 P HA 0.177 nan 4.420 nan 0.000 0.286 198 P C -1.137 176.311 177.300 0.247 0.000 1.261 198 P CA -0.248 62.986 63.100 0.223 0.000 0.821 198 P CB 1.563 33.407 31.700 0.240 0.000 1.013 199 H N 2.746 121.906 119.070 0.149 0.000 2.800 199 H HA 0.440 4.996 4.556 -0.001 0.000 0.322 199 H C -1.312 174.056 175.328 0.068 0.000 0.979 199 H CA -0.639 55.457 56.048 0.079 0.000 1.277 199 H CB 1.243 31.006 29.762 0.002 0.000 1.484 199 H HN 0.203 nan 8.280 nan 0.000 0.512 200 V N 2.723 122.638 119.914 0.001 0.000 2.864 200 V HA 0.669 4.788 4.120 -0.001 0.000 0.314 200 V C -0.172 175.988 176.094 0.109 0.000 1.073 200 V CA -0.767 61.582 62.300 0.081 0.000 0.956 200 V CB 1.821 33.608 31.823 -0.061 0.000 1.023 200 V HN 0.709 nan 8.190 nan 0.000 0.435 201 T N 3.278 117.944 114.554 0.187 0.000 2.829 201 T HA 0.529 4.878 4.350 -0.001 0.000 0.280 201 T C -0.281 174.479 174.700 0.100 0.000 0.999 201 T CA -0.463 61.735 62.100 0.164 0.000 0.983 201 T CB 1.430 70.409 68.868 0.186 0.000 0.968 201 T HN 0.913 nan 8.240 nan 0.000 0.446 202 R N 2.381 122.855 120.500 -0.044 0.000 2.349 202 R HA 0.549 4.888 4.340 -0.001 0.000 0.299 202 R C -1.588 174.716 176.300 0.007 0.000 1.027 202 R CA -0.455 55.426 56.100 -0.364 0.000 0.958 202 R CB 0.457 30.473 30.300 -0.473 0.000 1.047 202 R HN 0.581 nan 8.270 nan 0.000 0.468 203 F N 4.259 124.146 119.950 -0.104 0.000 2.730 203 F HA 0.238 4.764 4.527 -0.001 0.000 0.335 203 F C -0.626 175.223 175.800 0.082 0.000 1.212 203 F CA -0.640 57.395 58.000 0.057 0.000 1.016 203 F CB 1.014 40.145 39.000 0.219 0.000 1.290 203 F HN 0.734 nan 8.300 nan 0.000 0.495 204 K N 5.165 125.289 120.400 -0.460 0.000 3.148 204 K HA -0.238 4.081 4.320 -0.001 0.000 0.267 204 K C -0.361 176.182 176.600 -0.094 0.000 0.996 204 K CA 1.217 57.327 56.287 -0.296 0.000 0.737 204 K CB -0.969 31.351 32.500 -0.301 0.000 1.308 204 K HN 0.890 nan 8.250 nan 0.000 0.470 205 D N -1.439 118.899 120.400 -0.103 0.000 2.837 205 D HA -0.148 4.491 4.640 -0.001 0.000 0.230 205 D C -0.532 175.782 176.300 0.023 0.000 1.152 205 D CA 1.818 55.800 54.000 -0.029 0.000 0.736 205 D CB -0.903 39.915 40.800 0.031 0.000 1.084 205 D HN 0.395 nan 8.370 nan 0.000 0.429 206 T N 0.326 114.848 114.554 -0.054 0.000 2.881 206 T HA 0.448 4.798 4.350 -0.001 0.000 0.290 206 T C -0.482 174.063 174.700 -0.257 0.000 1.000 206 T CA -0.504 61.572 62.100 -0.040 0.000 0.978 206 T CB 1.355 70.241 68.868 0.030 0.000 0.997 206 T HN -0.099 nan 8.240 nan 0.000 0.443 207 Y N 1.800 121.904 120.300 -0.327 0.000 2.342 207 Y HA 0.670 5.219 4.550 -0.002 0.000 0.334 207 Y C -0.335 175.125 175.900 -0.733 0.000 1.067 207 Y CA -1.147 56.697 58.100 -0.426 0.000 1.128 207 Y CB 0.937 38.995 38.460 -0.670 0.000 1.200 207 Y HN 0.538 nan 8.280 nan 0.000 0.464 208 F N 0.917 120.838 119.950 -0.048 0.000 2.520 208 F HA 0.529 5.055 4.527 -0.002 0.000 0.322 208 F C -0.471 175.305 175.800 -0.040 0.000 1.103 208 F CA -1.406 56.578 58.000 -0.025 0.000 0.926 208 F CB 1.299 40.345 39.000 0.077 0.000 1.154 208 F HN 0.061 nan 8.300 nan 0.000 0.453 209 V N 1.602 121.582 119.914 0.110 0.000 2.655 209 V HA 0.166 4.285 4.120 -0.001 0.000 0.300 209 V C 0.616 176.827 176.094 0.194 0.000 1.044 209 V CA 0.663 63.031 62.300 0.112 0.000 1.095 209 V CB 0.633 32.524 31.823 0.114 0.000 0.952 209 V HN 1.058 nan 8.190 nan 0.000 0.485 210 T N -0.421 114.277 114.554 0.240 0.000 2.993 210 T HA 0.476 4.826 4.350 -0.001 0.000 0.260 210 T C 0.516 175.361 174.700 0.243 0.000 0.939 210 T CA 0.423 62.647 62.100 0.208 0.000 0.886 210 T CB 0.733 69.731 68.868 0.217 0.000 1.209 210 T HN 1.196 nan 8.240 nan 0.000 0.518 211 G N 0.698 109.671 108.800 0.288 0.000 2.673 211 G HA2 0.620 4.579 3.960 -0.001 0.000 0.292 211 G HA3 0.620 4.579 3.960 -0.001 0.000 0.292 211 G C -1.932 173.154 174.900 0.309 0.000 1.450 211 G CA -0.972 44.297 45.100 0.282 0.000 0.837 211 G HN 0.325 nan 8.290 nan 0.000 0.505 212 I N 0.711 121.443 120.570 0.269 0.000 2.441 212 I HA 0.316 4.486 4.170 -0.001 0.000 0.295 212 I C 0.233 176.469 176.117 0.198 0.000 0.994 212 I CA -1.167 60.271 61.300 0.231 0.000 1.144 212 I CB 2.181 40.277 38.000 0.160 0.000 1.314 212 I HN 0.133 nan 8.210 nan 0.000 0.445 213 V N 5.369 125.378 119.914 0.159 0.000 2.425 213 V HA -0.025 4.094 4.120 -0.001 0.000 0.276 213 V C 0.867 176.942 176.094 -0.031 0.000 1.017 213 V CA 0.664 62.920 62.300 -0.073 0.000 1.062 213 V CB 0.615 32.434 31.823 -0.006 0.000 0.997 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 5.602 121.217 115.700 -0.142 0.000 2.783 214 S HA 0.333 4.802 4.470 -0.001 0.000 0.205 214 S C 0.171 174.902 174.600 0.218 0.000 0.910 214 S CA 0.093 58.373 58.200 0.133 0.000 0.861 214 S CB 0.433 63.739 63.200 0.177 0.000 0.830 214 S HN 0.858 nan 8.310 nan 0.000 0.630 215 W N -0.378 120.834 121.300 -0.147 0.000 2.940 215 W HA 0.653 5.317 4.660 0.007 0.000 0.394 215 W C -0.476 175.932 176.519 -0.185 0.000 1.155 215 W CA -0.506 56.728 57.345 -0.186 0.000 1.165 215 W CB 0.343 29.602 29.460 -0.335 0.000 1.492 215 W HN 0.595 nan 8.180 nan 0.000 0.593 216 G N 0.111 109.020 108.800 0.181 0.000 2.387 216 G HA2 0.375 4.334 3.960 -0.001 0.000 0.294 216 G HA3 0.375 4.334 3.960 -0.001 0.000 0.294 216 G C -2.174 172.863 174.900 0.230 0.000 1.509 216 G CA -0.971 44.154 45.100 0.042 0.000 0.806 216 G HN 0.405 nan 8.290 nan 0.000 0.546 217 E N 0.651 120.959 120.200 0.179 0.000 1.986 217 E HA 0.488 4.837 4.350 -0.001 0.000 0.264 217 E C 0.737 177.374 176.600 0.061 0.000 1.023 217 E CA 0.430 56.919 56.400 0.149 0.000 0.834 217 E CB 1.067 30.846 29.700 0.132 0.000 1.111 217 E HN 1.523 nan 8.360 nan 0.000 0.417 221 A N 2.333 125.136 122.820 -0.028 0.000 2.799 221 A HA -0.245 4.074 4.320 -0.001 0.000 0.287 221 A C 1.181 178.736 177.584 -0.048 0.000 1.484 221 A CA 2.038 54.053 52.037 -0.038 0.000 0.813 221 A CB -1.226 17.753 19.000 -0.036 0.000 1.009 221 A HN 0.929 nan 8.150 nan 0.000 0.545 222 R N -0.841 119.626 120.500 -0.056 0.000 0.578 222 R HA 0.335 4.675 4.340 -0.001 0.000 0.048 222 R C 2.086 178.324 176.300 -0.104 0.000 0.480 222 R CA 0.406 56.468 56.100 -0.062 0.000 2.166 222 R CB -0.691 29.578 30.300 -0.052 0.000 0.498 222 R HN 1.372 nan 8.270 nan 0.000 0.803 223 G N 0.956 109.626 108.800 -0.216 0.000 2.340 223 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.302 223 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.302 223 G C -0.132 174.559 174.900 -0.347 0.000 1.027 223 G CA 1.422 46.376 45.100 -0.243 0.000 0.695 223 G HN 0.165 nan 8.290 nan 0.000 0.541 224 K N -0.930 119.233 120.400 -0.394 0.000 2.316 224 K HA 0.719 5.039 4.320 -0.001 0.000 0.251 224 K C -0.634 175.686 176.600 -0.467 0.000 0.934 224 K CA -0.814 55.271 56.287 -0.336 0.000 0.802 224 K CB 1.208 33.621 32.500 -0.145 0.000 1.171 224 K HN 0.146 nan 8.250 nan 0.000 0.426 225 Y N -0.802 119.467 120.300 -0.051 0.000 2.621 225 Y HA 0.595 5.144 4.550 -0.002 0.000 0.334 225 Y C 1.087 176.903 175.900 -0.139 0.000 1.074 225 Y CA -1.159 56.903 58.100 -0.063 0.000 1.149 225 Y CB 1.521 39.954 38.460 -0.044 0.000 1.302 225 Y HN 0.649 nan 8.280 nan 0.000 0.501 226 G N 1.709 110.560 108.800 0.084 0.000 2.390 226 G HA2 0.469 4.428 3.960 -0.001 0.000 0.270 226 G HA3 0.469 4.428 3.960 -0.001 0.000 0.270 226 G C -0.880 173.837 174.900 -0.306 0.000 1.211 226 G CA -0.384 44.638 45.100 -0.130 0.000 0.842 226 G HN 0.343 nan 8.290 nan 0.000 0.519 227 I N 2.487 122.619 120.570 -0.731 0.000 2.328 227 I HA 0.298 4.467 4.170 -0.001 0.000 0.287 227 I C -0.791 174.802 176.117 -0.874 0.000 1.012 227 I CA -1.349 59.409 61.300 -0.903 0.000 1.195 227 I CB 0.405 37.301 38.000 -1.839 0.000 1.350 227 I HN 0.320 nan 8.210 nan 0.000 0.464 228 Y N 3.231 123.095 120.300 -0.727 0.000 2.457 228 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 228 Y C 1.146 176.784 175.900 -0.437 0.000 1.119 228 Y CA -0.798 56.920 58.100 -0.636 0.000 1.143 228 Y CB 1.183 39.038 38.460 -1.008 0.000 1.230 228 Y HN 0.393 nan 8.280 nan 0.000 0.469 229 T N 2.413 116.969 114.554 0.002 0.000 2.851 229 T HA 0.090 4.439 4.350 -0.001 0.000 0.298 229 T C -0.018 174.823 174.700 0.236 0.000 0.977 229 T CA -0.631 61.556 62.100 0.145 0.000 1.126 229 T CB 0.137 69.112 68.868 0.180 0.000 0.916 229 T HN 0.370 nan 8.240 nan 0.000 0.529 230 K N 3.898 124.465 120.400 0.278 0.000 2.228 230 K HA 0.183 4.502 4.320 -0.001 0.000 0.284 230 K C 1.087 177.787 176.600 0.166 0.000 1.088 230 K CA -0.311 56.140 56.287 0.272 0.000 0.941 230 K CB -0.055 32.505 32.500 0.099 0.000 1.158 230 K HN 0.369 nan 8.250 nan 0.000 0.438 231 V N 2.942 122.999 119.914 0.239 0.000 2.332 231 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 231 V C 2.253 178.422 176.094 0.125 0.000 1.055 231 V CA 2.450 64.897 62.300 0.247 0.000 1.038 231 V CB -0.657 31.304 31.823 0.231 0.000 0.651 231 V HN 0.969 nan 8.190 nan 0.000 0.450 232 T N -1.134 113.432 114.554 0.021 0.000 2.897 232 T HA -0.121 4.228 4.350 -0.001 0.000 0.271 232 T C 1.550 176.176 174.700 -0.122 0.000 1.084 232 T CA 1.294 63.370 62.100 -0.040 0.000 1.123 232 T CB -0.395 68.412 68.868 -0.100 0.000 0.865 232 T HN 0.495 nan 8.240 nan 0.000 0.496 233 A N -0.284 122.353 122.820 -0.306 0.000 2.278 233 A HA 0.533 4.853 4.320 -0.001 0.000 0.212 233 A C 0.871 177.978 177.584 -0.796 0.000 1.213 233 A CA -0.175 51.505 52.037 -0.594 0.000 0.840 233 A CB -0.466 18.023 19.000 -0.851 0.000 0.866 233 A HN 0.539 nan 8.150 nan 0.000 0.489 234 F N -2.486 117.528 119.950 0.107 0.000 2.880 234 F HA 0.258 4.784 4.527 -0.001 0.000 0.328 234 F C 1.093 177.067 175.800 0.290 0.000 1.146 234 F CA -0.897 57.225 58.000 0.203 0.000 1.135 234 F CB -0.135 38.948 39.000 0.139 0.000 1.151 234 F HN -0.007 nan 8.300 nan 0.000 0.523 235 L N 1.121 122.515 121.223 0.286 0.000 1.965 235 L HA -0.276 4.063 4.340 -0.001 0.000 0.226 235 L C 2.309 179.323 176.870 0.240 0.000 1.083 235 L CA 1.982 56.960 54.840 0.231 0.000 0.790 235 L CB -0.955 41.184 42.059 0.134 0.000 0.898 235 L HN 0.094 nan 8.230 nan 0.000 0.439 236 K N -2.116 118.407 120.400 0.205 0.000 2.173 236 K HA -0.282 4.038 4.320 -0.001 0.000 0.207 236 K C 2.001 178.732 176.600 0.217 0.000 1.046 236 K CA 1.941 58.331 56.287 0.172 0.000 0.929 236 K CB -0.483 32.108 32.500 0.152 0.000 0.720 236 K HN 0.437 nan 8.250 nan 0.000 0.453 237 W N 1.451 122.845 121.300 0.157 0.000 2.409 237 W HA -0.067 4.593 4.660 -0.001 0.000 0.299 237 W C 1.581 178.161 176.519 0.101 0.000 1.203 237 W CA 1.062 58.502 57.345 0.158 0.000 1.298 237 W CB -0.093 29.543 29.460 0.294 0.000 1.127 237 W HN -0.109 nan 8.180 nan 0.000 0.528 238 I N 0.638 121.443 120.570 0.391 0.000 2.226 238 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 238 I C 1.961 178.030 176.117 -0.080 0.000 1.100 238 I CA 1.728 63.130 61.300 0.171 0.000 1.374 238 I CB -0.632 37.533 38.000 0.275 0.000 1.057 238 I HN -0.022 nan 8.210 nan 0.000 0.413 239 D N 0.484 120.868 120.400 -0.026 0.000 2.144 239 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 239 D C 2.201 178.407 176.300 -0.158 0.000 0.978 239 D CA 0.993 54.945 54.000 -0.081 0.000 0.833 239 D CB -0.283 40.508 40.800 -0.015 0.000 0.961 239 D HN 0.295 nan 8.370 nan 0.000 0.470 240 R N 0.739 121.130 120.500 -0.181 0.000 2.120 240 R HA -0.057 4.282 4.340 -0.001 0.000 0.234 240 R C 2.095 178.196 176.300 -0.331 0.000 1.123 240 R CA 0.920 56.883 56.100 -0.228 0.000 0.975 240 R CB 0.120 30.276 30.300 -0.240 0.000 0.866 240 R HN -0.042 nan 8.270 nan 0.000 0.446 241 S N 0.141 115.555 115.700 -0.476 0.000 2.414 241 S HA -0.018 4.451 4.470 -0.001 0.000 0.227 241 S C 1.791 176.137 174.600 -0.424 0.000 1.022 241 S CA 0.747 58.654 58.200 -0.488 0.000 0.958 241 S CB 0.075 62.882 63.200 -0.656 0.000 0.797 241 S HN 0.273 nan 8.310 nan 0.000 0.493 242 M N 1.290 120.573 119.600 -0.528 0.000 2.213 242 M HA -0.003 4.476 4.480 -0.001 0.000 0.263 242 M C 1.030 177.171 176.300 -0.264 0.000 1.062 242 M CA 1.213 56.051 55.300 -0.769 0.000 1.105 242 M CB -0.887 31.421 32.600 -0.487 0.000 1.385 242 M HN 0.097 nan 8.290 nan 0.000 0.417 243 K N 0.594 120.893 120.400 -0.169 0.000 2.476 243 K HA 0.164 4.484 4.320 -0.001 0.000 0.196 243 K C -0.185 176.382 176.600 -0.055 0.000 1.025 243 K CA 0.111 56.354 56.287 -0.072 0.000 1.138 243 K CB -0.685 31.771 32.500 -0.074 0.000 0.860 243 K HN 0.303 nan 8.250 nan 0.000 0.515 244 T N 1.765 116.285 114.554 -0.057 0.000 1.247 244 T HA -0.196 4.153 4.350 -0.001 0.000 0.692 244 T C -0.196 174.455 174.700 -0.081 0.000 0.971 244 T CA 0.902 62.983 62.100 -0.032 0.000 3.665 244 T CB -0.584 68.288 68.868 0.008 0.000 2.085 244 T HN 0.601 nan 8.240 nan 0.000 0.386 245 R N 0.000 120.421 120.500 -0.132 0.000 2.786 245 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 245 R CA 0.000 56.020 56.100 -0.134 0.000 0.921 245 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535