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 2j4i_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EXXGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 0.000 176.073 176.117 -0.074 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 17 V N 5.293 125.169 119.914 -0.064 0.000 2.432 17 V HA 0.800 4.918 4.120 -0.002 0.000 0.275 17 V C 1.035 177.090 176.094 -0.065 0.000 1.043 17 V CA 0.939 63.179 62.300 -0.100 0.000 0.925 17 V CB 0.701 32.490 31.823 -0.055 0.000 0.985 17 V HN 1.177 nan 8.190 nan 0.000 0.466 18 G N 3.955 112.708 108.800 -0.079 0.000 2.553 18 G HA2 0.319 4.278 3.960 -0.002 0.000 0.242 18 G HA3 0.319 4.278 3.960 -0.002 0.000 0.242 18 G C 0.569 175.447 174.900 -0.038 0.000 1.277 18 G CA -0.311 44.766 45.100 -0.037 0.000 0.910 18 G HN 2.376 nan 8.290 nan 0.000 0.576 19 G N -2.205 106.582 108.800 -0.021 0.000 2.645 19 G HA2 0.314 4.272 3.960 -0.002 0.000 0.239 19 G HA3 0.314 4.272 3.960 -0.002 0.000 0.239 19 G C -0.287 174.596 174.900 -0.030 0.000 1.331 19 G CA 1.082 46.168 45.100 -0.023 0.000 0.890 19 G HN 1.684 nan 8.290 nan 0.000 0.572 20 Q N -0.216 119.561 119.800 -0.038 0.000 2.495 20 Q HA 0.468 4.806 4.340 -0.002 0.000 0.287 20 Q C -0.128 175.834 176.000 -0.064 0.000 1.078 20 Q CA -0.810 54.968 55.803 -0.041 0.000 0.793 20 Q CB 1.608 30.327 28.738 -0.032 0.000 1.459 20 Q HN 0.767 nan 8.270 nan 0.000 0.422 21 E N 0.299 120.461 120.200 -0.063 0.000 2.415 21 E HA 0.060 4.409 4.350 -0.002 0.000 0.262 21 E C -0.536 176.004 176.600 -0.099 0.000 1.038 21 E CA 0.065 56.414 56.400 -0.085 0.000 0.921 21 E CB 0.654 30.315 29.700 -0.065 0.000 0.950 21 E HN 0.411 nan 8.360 nan 0.000 0.438 22 c N 4.950 123.467 118.600 -0.139 0.000 2.627 22 c HA 0.115 4.684 4.570 -0.002 0.000 0.404 22 c C 0.693 174.709 174.090 -0.124 0.000 1.340 22 c CA -0.639 55.600 56.329 -0.150 0.000 1.758 22 c CB -0.790 41.595 42.510 -0.208 0.000 2.501 22 c HN 0.490 nan 8.230 nan 0.000 0.588 23 K N 1.767 122.104 120.400 -0.106 0.000 2.155 23 K HA 0.194 4.512 4.320 -0.002 0.000 0.237 23 K C 0.073 176.612 176.600 -0.101 0.000 1.040 23 K CA -0.493 55.743 56.287 -0.085 0.000 0.912 23 K CB 0.324 32.786 32.500 -0.063 0.000 1.137 23 K HN 0.595 nan 8.250 nan 0.000 0.498 24 D N 0.138 120.491 120.400 -0.079 0.000 2.472 24 D HA 0.083 4.722 4.640 -0.002 0.000 0.248 24 D C 0.949 177.185 176.300 -0.108 0.000 1.174 24 D CA 1.660 55.611 54.000 -0.082 0.000 0.883 24 D CB 0.049 40.815 40.800 -0.056 0.000 1.149 24 D HN 0.656 nan 8.370 nan 0.000 0.488 25 G N 3.736 112.451 108.800 -0.143 0.000 2.189 25 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.267 25 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.267 25 G C 0.972 175.701 174.900 -0.285 0.000 0.975 25 G CA 0.639 45.624 45.100 -0.191 0.000 0.644 25 G HN 0.615 nan 8.290 nan 0.000 0.537 26 E N -1.141 118.890 120.200 -0.282 0.000 2.299 26 E HA 0.125 4.474 4.350 -0.002 0.000 0.193 26 E C 0.810 177.077 176.600 -0.556 0.000 0.998 26 E CA 0.969 57.171 56.400 -0.329 0.000 0.851 26 E CB 0.139 29.715 29.700 -0.207 0.000 0.795 26 E HN 0.513 nan 8.360 nan 0.000 0.492 27 c N 1.379 119.594 118.600 -0.643 0.000 3.359 27 c HA 0.215 4.783 4.570 -0.002 0.000 0.194 27 c C -1.628 171.834 174.090 -1.046 0.000 1.659 27 c CA -1.004 54.790 56.329 -0.892 0.000 1.338 27 c CB 0.235 42.473 42.510 -0.454 0.000 2.109 27 c HN 0.281 nan 8.230 nan 0.000 0.518 28 P HA -0.056 nan 4.420 nan 0.000 0.229 28 P C 0.806 177.838 177.300 -0.447 0.000 1.160 28 P CA 1.066 63.752 63.100 -0.691 0.000 0.777 28 P CB -0.016 31.356 31.700 -0.547 0.000 0.814 29 W N -0.395 120.857 121.300 -0.080 0.000 3.256 29 W HA 0.379 5.037 4.660 -0.003 0.000 0.269 29 W C 0.629 177.146 176.519 -0.002 0.000 1.310 29 W CA -0.673 56.645 57.345 -0.045 0.000 1.673 29 W CB -1.520 27.910 29.460 -0.049 0.000 1.115 29 W HN -0.115 nan 8.180 nan 0.000 0.686 30 Q N 2.512 122.309 119.800 -0.005 0.000 2.332 30 Q HA 0.479 4.818 4.340 -0.002 0.000 0.263 30 Q C -0.402 175.665 176.000 0.112 0.000 0.979 30 Q CA 0.248 56.106 55.803 0.092 0.000 0.885 30 Q CB 1.056 29.796 28.738 0.003 0.000 1.218 30 Q HN 0.243 nan 8.270 nan 0.000 0.405 31 A N 3.731 126.629 122.820 0.130 0.000 2.380 31 A HA 0.764 5.083 4.320 -0.002 0.000 0.315 31 A C -1.836 175.797 177.584 0.082 0.000 1.101 31 A CA -0.730 51.366 52.037 0.099 0.000 0.771 31 A CB 1.361 20.411 19.000 0.083 0.000 1.287 31 A HN 0.672 nan 8.150 nan 0.000 0.436 32 L N 1.671 122.908 121.223 0.022 0.000 2.381 32 L HA 0.594 4.933 4.340 -0.002 0.000 0.274 32 L C -1.194 175.584 176.870 -0.153 0.000 0.988 32 L CA -0.319 54.474 54.840 -0.079 0.000 0.824 32 L CB 1.401 43.340 42.059 -0.200 0.000 1.263 32 L HN 0.628 nan 8.230 nan 0.000 0.410 33 L N 6.374 127.397 121.223 -0.333 0.000 2.292 33 L HA 0.534 4.873 4.340 -0.002 0.000 0.284 33 L C -0.147 176.440 176.870 -0.471 0.000 1.065 33 L CA -0.574 54.002 54.840 -0.440 0.000 0.806 33 L CB 1.083 42.578 42.059 -0.939 0.000 1.175 33 L HN 0.628 nan 8.230 nan 0.000 0.431 34 I N 0.043 120.597 120.570 -0.026 0.000 2.569 34 I HA 0.506 4.675 4.170 -0.002 0.000 0.296 34 I C -0.321 176.041 176.117 0.408 0.000 1.028 34 I CA -0.953 60.430 61.300 0.140 0.000 1.082 34 I CB 1.833 39.863 38.000 0.050 0.000 1.264 34 I HN 0.542 nan 8.210 nan 0.000 0.429 35 N N 3.434 122.392 118.700 0.430 0.000 2.366 35 N HA 0.127 4.865 4.740 -0.002 0.000 0.277 35 N C 0.434 176.039 175.510 0.158 0.000 1.275 35 N CA -0.331 52.892 53.050 0.288 0.000 0.964 35 N CB 0.184 38.734 38.487 0.106 0.000 1.167 35 N HN 0.719 nan 8.380 nan 0.000 0.568 36 E N -0.628 119.629 120.200 0.095 0.000 2.171 36 E HA -0.223 4.126 4.350 -0.002 0.000 0.197 36 E C 0.399 177.024 176.600 0.043 0.000 0.997 36 E CA 1.410 57.843 56.400 0.055 0.000 0.810 36 E CB -0.206 29.512 29.700 0.029 0.000 0.738 36 E HN 0.663 nan 8.360 nan 0.000 0.467 37 E N 0.350 120.577 120.200 0.045 0.000 2.437 37 E HA 0.019 4.367 4.350 -0.002 0.000 0.189 37 E C -0.308 176.314 176.600 0.037 0.000 1.054 37 E CA -0.207 56.213 56.400 0.034 0.000 0.874 37 E CB 0.184 29.902 29.700 0.029 0.000 1.011 37 E HN 0.126 nan 8.360 nan 0.000 0.474 38 N N 1.598 120.328 118.700 0.050 0.000 2.714 38 N HA -0.191 4.548 4.740 -0.002 0.000 0.250 38 N C -1.163 174.363 175.510 0.027 0.000 1.117 38 N CA 1.021 54.093 53.050 0.036 0.000 0.719 38 N CB -1.275 37.218 38.487 0.011 0.000 1.081 38 N HN 0.415 nan 8.380 nan 0.000 0.557 39 E N -0.245 119.993 120.200 0.064 0.000 2.175 39 E HA 0.510 4.859 4.350 -0.002 0.000 0.278 39 E C 0.877 177.537 176.600 0.100 0.000 0.969 39 E CA -0.601 55.834 56.400 0.059 0.000 0.796 39 E CB 0.983 30.727 29.700 0.074 0.000 1.104 39 E HN 0.291 nan 8.360 nan 0.000 0.395 40 G N 1.874 110.673 108.800 -0.002 0.000 2.365 40 G HA2 0.197 4.156 3.960 -0.002 0.000 0.249 40 G HA3 0.197 4.156 3.960 -0.002 0.000 0.249 40 G C 0.015 174.953 174.900 0.063 0.000 1.288 40 G CA -0.106 44.953 45.100 -0.068 0.000 0.887 40 G HN 0.640 nan 8.290 nan 0.000 0.524 41 F N -0.830 119.099 119.950 -0.035 0.000 2.880 41 F HA 0.576 5.102 4.527 -0.001 0.000 0.346 41 F C 0.217 175.997 175.800 -0.033 0.000 1.054 41 F CA -1.342 56.644 58.000 -0.024 0.000 1.151 41 F CB 0.130 39.110 39.000 -0.033 0.000 1.066 41 F HN 0.507 nan 8.300 nan 0.000 0.566 42 c N 0.425 118.713 118.600 -0.520 0.000 3.312 42 c HA 0.768 5.337 4.570 -0.002 0.000 0.332 42 c C 0.601 174.515 174.090 -0.293 0.000 1.340 42 c CA -0.524 55.602 56.329 -0.339 0.000 1.265 42 c CB 1.187 43.444 42.510 -0.420 0.000 1.563 42 c HN 0.701 nan 8.230 nan 0.000 0.471 43 G N -0.119 108.603 108.800 -0.130 0.000 2.613 43 G HA2 0.837 4.796 3.960 -0.002 0.000 0.303 43 G HA3 0.837 4.796 3.960 -0.002 0.000 0.303 43 G C -0.364 174.505 174.900 -0.051 0.000 1.312 43 G CA 0.124 45.199 45.100 -0.041 0.000 1.036 43 G HN 1.383 nan 8.290 nan 0.000 0.513 44 G N -2.154 106.663 108.800 0.027 0.000 2.660 44 G HA2 0.552 4.510 3.960 -0.002 0.000 0.290 44 G HA3 0.552 4.510 3.960 -0.002 0.000 0.290 44 G C -1.352 173.620 174.900 0.120 0.000 1.432 44 G CA -0.381 44.751 45.100 0.054 0.000 0.807 44 G HN 0.654 nan 8.290 nan 0.000 0.485 45 T N 1.099 115.739 114.554 0.144 0.000 2.812 45 T HA 0.459 4.808 4.350 -0.002 0.000 0.282 45 T C 0.299 175.110 174.700 0.184 0.000 0.990 45 T CA -0.215 61.998 62.100 0.188 0.000 0.960 45 T CB 1.233 70.206 68.868 0.174 0.000 0.948 45 T HN 0.417 nan 8.240 nan 0.000 0.438 46 I N 3.951 124.647 120.570 0.209 0.000 2.517 46 I HA 0.075 4.243 4.170 -0.002 0.000 0.285 46 I C 1.044 177.272 176.117 0.185 0.000 1.106 46 I CA 0.099 61.515 61.300 0.194 0.000 1.402 46 I CB 0.577 38.694 38.000 0.197 0.000 1.399 46 I HN 0.606 nan 8.210 nan 0.000 0.535 47 L N 5.159 126.503 121.223 0.202 0.000 2.470 47 L HA 0.170 4.508 4.340 -0.002 0.000 0.219 47 L C 0.755 177.748 176.870 0.206 0.000 1.071 47 L CA 0.239 55.188 54.840 0.182 0.000 0.850 47 L CB -0.049 42.128 42.059 0.195 0.000 1.040 47 L HN 0.829 nan 8.230 nan 0.000 0.475 48 S N -1.981 113.896 115.700 0.294 0.000 2.669 48 S HA 0.058 4.526 4.470 -0.002 0.000 0.266 48 S C 0.358 175.189 174.600 0.386 0.000 1.149 48 S CA -0.279 58.146 58.200 0.376 0.000 0.842 48 S CB 0.964 64.376 63.200 0.353 0.000 1.160 48 S HN 0.250 nan 8.310 nan 0.000 0.487 49 E N 0.159 120.513 120.200 0.256 0.000 2.204 49 E HA -0.093 4.255 4.350 -0.002 0.000 0.195 49 E C 0.669 177.048 176.600 -0.369 0.000 0.990 49 E CA 1.326 57.591 56.400 -0.226 0.000 0.821 49 E CB -0.467 28.912 29.700 -0.536 0.000 0.750 49 E HN 0.558 nan 8.360 nan 0.000 0.477 50 F N -0.637 119.293 119.950 -0.034 0.000 2.720 50 F HA 0.284 4.809 4.527 -0.002 0.000 0.301 50 F C -0.039 175.475 175.800 -0.476 0.000 1.103 50 F CA -0.145 57.688 58.000 -0.278 0.000 1.291 50 F CB 0.560 39.318 39.000 -0.404 0.000 1.086 50 F HN -0.130 nan 8.300 nan 0.000 0.592 51 Y N 0.519 120.933 120.300 0.190 0.000 2.409 51 Y HA 0.550 5.098 4.550 -0.003 0.000 0.343 51 Y C -0.189 175.786 175.900 0.125 0.000 0.973 51 Y CA -1.499 56.691 58.100 0.149 0.000 1.064 51 Y CB 1.442 39.985 38.460 0.140 0.000 1.207 51 Y HN -0.347 nan 8.280 nan 0.000 0.452 52 I N 4.381 125.107 120.570 0.261 0.000 2.474 52 I HA 0.291 4.460 4.170 -0.002 0.000 0.294 52 I C -0.843 175.402 176.117 0.214 0.000 1.005 52 I CA -0.964 60.455 61.300 0.199 0.000 1.113 52 I CB 1.682 39.769 38.000 0.144 0.000 1.289 52 I HN 0.435 nan 8.210 nan 0.000 0.436 53 L N 5.422 126.757 121.223 0.187 0.000 2.289 53 L HA 0.692 5.031 4.340 -0.002 0.000 0.285 53 L C 0.045 176.987 176.870 0.120 0.000 1.049 53 L CA 0.735 55.680 54.840 0.175 0.000 0.804 53 L CB 1.503 43.669 42.059 0.179 0.000 1.195 53 L HN 0.808 nan 8.230 nan 0.000 0.428 54 T N 2.917 117.521 114.554 0.085 0.000 2.671 54 T HA 0.801 5.150 4.350 -0.002 0.000 0.300 54 T C -1.441 173.225 174.700 -0.055 0.000 1.238 54 T CA -0.083 62.018 62.100 0.001 0.000 1.020 54 T CB 1.193 70.031 68.868 -0.050 0.000 1.503 54 T HN 0.834 nan 8.240 nan 0.000 0.497 55 A N 0.677 123.403 122.820 -0.156 0.000 2.309 55 A HA 0.726 5.045 4.320 -0.002 0.000 0.298 55 A C 1.458 178.841 177.584 -0.334 0.000 1.165 55 A CA 0.230 52.128 52.037 -0.231 0.000 0.821 55 A CB 0.400 19.214 19.000 -0.310 0.000 1.102 55 A HN 1.186 nan 8.150 nan 0.000 0.500 56 A N 1.456 124.050 122.820 -0.377 0.000 1.948 56 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 56 A C 1.861 179.036 177.584 -0.681 0.000 1.177 56 A CA 2.010 53.715 52.037 -0.552 0.000 0.636 56 A CB -1.098 17.455 19.000 -0.745 0.000 0.815 56 A HN 1.128 nan 8.150 nan 0.000 0.449 57 H N -1.574 117.018 119.070 -0.797 0.000 2.456 57 H HA -0.121 4.434 4.556 -0.002 0.000 0.296 57 H C 1.881 177.152 175.328 -0.096 0.000 1.079 57 H CA 1.539 57.285 56.048 -0.503 0.000 1.322 57 H CB -0.770 28.496 29.762 -0.826 0.000 1.388 57 H HN 0.424 nan 8.280 nan 0.000 0.538 58 c N 1.307 119.590 118.600 -0.528 0.000 2.419 58 c HA -0.005 4.564 4.570 -0.002 0.000 0.283 58 c C 2.892 176.928 174.090 -0.090 0.000 1.373 58 c CA 0.299 56.474 56.329 -0.256 0.000 1.781 58 c CB -1.050 41.266 42.510 -0.322 0.000 1.886 58 c HN 0.528 nan 8.230 nan 0.000 0.520 59 L N -1.174 119.954 121.223 -0.159 0.000 2.622 59 L HA -0.054 4.285 4.340 -0.002 0.000 0.233 59 L C 0.254 176.961 176.870 -0.271 0.000 1.156 59 L CA 0.892 55.603 54.840 -0.215 0.000 0.866 59 L CB -0.416 41.477 42.059 -0.276 0.000 0.980 59 L HN 0.423 nan 8.230 nan 0.000 0.448 60 Y N 0.339 120.609 120.300 -0.050 0.000 2.723 60 Y HA 0.477 5.028 4.550 0.000 0.000 0.374 60 Y C 1.006 176.879 175.900 -0.046 0.000 1.062 60 Y CA -1.115 56.980 58.100 -0.007 0.000 1.321 60 Y CB -0.261 38.232 38.460 0.055 0.000 1.405 60 Y HN -0.010 nan 8.280 nan 0.000 0.583 61 A N 1.051 123.577 122.820 -0.491 0.000 2.624 61 A HA -0.099 4.220 4.320 -0.002 0.000 0.231 61 A C 1.316 178.834 177.584 -0.110 0.000 1.034 61 A CA 0.356 52.125 52.037 -0.447 0.000 0.754 61 A CB 0.443 18.907 19.000 -0.893 0.000 0.953 61 A HN 0.806 nan 8.150 nan 0.000 0.509 62 K N 0.829 121.203 120.400 -0.044 0.000 2.044 62 K HA -0.030 4.289 4.320 -0.002 0.000 0.204 62 K C 1.146 177.788 176.600 0.070 0.000 1.049 62 K CA 1.221 57.517 56.287 0.015 0.000 0.945 62 K CB 0.109 32.607 32.500 -0.003 0.000 0.724 62 K HN 0.697 nan 8.250 nan 0.000 0.440 63 R N 0.239 120.787 120.500 0.081 0.000 2.686 63 R HA 0.351 4.689 4.340 -0.002 0.000 0.286 63 R C -1.608 174.815 176.300 0.205 0.000 0.969 63 R CA -0.639 55.499 56.100 0.063 0.000 0.898 63 R CB 1.154 31.455 30.300 0.002 0.000 1.183 63 R HN -0.012 nan 8.270 nan 0.000 0.456 64 F N -0.070 119.924 119.950 0.074 0.000 2.693 64 F HA 0.588 5.113 4.527 -0.003 0.000 0.309 64 F C -1.596 174.263 175.800 0.097 0.000 1.129 64 F CA -1.098 56.992 58.000 0.151 0.000 0.948 64 F CB 1.305 40.511 39.000 0.343 0.000 1.315 64 F HN 0.303 nan 8.300 nan 0.000 0.447 65 K N 0.945 121.498 120.400 0.256 0.000 2.378 65 K HA 0.843 5.162 4.320 -0.002 0.000 0.244 65 K C -1.754 174.986 176.600 0.233 0.000 1.039 65 K CA -1.366 55.001 56.287 0.133 0.000 0.863 65 K CB 2.790 35.332 32.500 0.070 0.000 1.326 65 K HN 0.497 nan 8.250 nan 0.000 0.460 66 V N 1.454 121.467 119.914 0.164 0.000 2.448 66 V HA 0.406 4.525 4.120 -0.002 0.000 0.295 66 V C -0.581 175.581 176.094 0.114 0.000 1.025 66 V CA -0.798 61.585 62.300 0.138 0.000 0.859 66 V CB 1.459 33.364 31.823 0.137 0.000 0.988 66 V HN 0.589 nan 8.190 nan 0.000 0.431 67 R N 3.268 123.802 120.500 0.057 0.000 2.346 67 R HA 0.779 5.118 4.340 -0.002 0.000 0.311 67 R C -0.791 175.544 176.300 0.057 0.000 0.983 67 R CA -0.382 55.747 56.100 0.048 0.000 0.880 67 R CB 1.723 32.008 30.300 -0.026 0.000 1.100 67 R HN 0.710 nan 8.270 nan 0.000 0.453 68 V N 1.133 121.099 119.914 0.087 0.000 2.960 68 V HA 0.836 4.955 4.120 -0.002 0.000 0.315 68 V C 0.645 176.779 176.094 0.067 0.000 1.087 68 V CA 0.006 62.353 62.300 0.077 0.000 0.982 68 V CB 1.550 33.416 31.823 0.073 0.000 1.039 68 V HN 0.929 nan 8.190 nan 0.000 0.437 69 G N 1.266 110.098 108.800 0.053 0.000 2.159 69 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.256 69 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.256 69 G C -0.127 174.799 174.900 0.042 0.000 0.977 69 G CA 0.517 45.637 45.100 0.034 0.000 0.652 69 G HN 1.201 nan 8.290 nan 0.000 0.531 70 D N -0.625 119.822 120.400 0.079 0.000 2.198 70 D HA 0.629 5.268 4.640 -0.002 0.000 0.245 70 D C 1.396 177.846 176.300 0.250 0.000 1.079 70 D CA -0.683 53.380 54.000 0.105 0.000 0.854 70 D CB 0.613 41.429 40.800 0.027 0.000 1.148 70 D HN 0.239 nan 8.370 nan 0.000 0.456 71 R N 2.116 122.731 120.500 0.191 0.000 2.369 71 R HA 0.152 4.490 4.340 -0.002 0.000 0.210 71 R C -0.056 176.392 176.300 0.246 0.000 0.881 71 R CA -0.234 55.973 56.100 0.178 0.000 1.031 71 R CB 0.466 30.779 30.300 0.023 0.000 1.184 71 R HN 0.244 nan 8.270 nan 0.000 0.581 72 N N 0.618 119.434 118.700 0.195 0.000 2.504 72 N HA 0.006 4.745 4.740 -0.002 0.000 0.280 72 N C 0.337 175.903 175.510 0.093 0.000 1.052 72 N CA -0.113 53.027 53.050 0.151 0.000 0.887 72 N CB 1.781 40.312 38.487 0.073 0.000 1.323 72 N HN -0.014 nan 8.380 nan 0.000 0.509 73 T N -0.073 114.525 114.554 0.072 0.000 3.072 73 T HA 0.015 4.364 4.350 -0.002 0.000 0.266 73 T C 0.834 175.525 174.700 -0.015 0.000 1.127 73 T CA 1.003 63.077 62.100 -0.044 0.000 1.107 73 T CB -0.035 68.757 68.868 -0.127 0.000 0.910 73 T HN 0.551 nan 8.240 nan 0.000 0.513 74 E N 0.490 120.698 120.200 0.015 0.000 2.385 74 E HA 0.111 4.460 4.350 -0.002 0.000 0.194 74 E C 0.893 177.497 176.600 0.007 0.000 1.013 74 E CA 0.286 56.693 56.400 0.011 0.000 0.866 74 E CB 0.252 29.963 29.700 0.019 0.000 0.832 74 E HN 0.676 nan 8.360 nan 0.000 0.500 75 Q N 0.048 119.854 119.800 0.009 0.000 2.306 75 Q HA 0.365 4.703 4.340 -0.002 0.000 0.269 75 Q C -0.432 175.569 176.000 0.001 0.000 1.053 75 Q CA -0.465 55.341 55.803 0.006 0.000 0.879 75 Q CB 2.018 30.761 28.738 0.010 0.000 1.344 75 Q HN -0.006 nan 8.270 nan 0.000 0.464 80 E N 0.678 120.887 120.200 0.014 0.000 2.408 80 E HA 0.636 4.985 4.350 -0.002 0.000 0.259 80 E C 0.249 176.861 176.600 0.020 0.000 1.110 80 E CA 0.971 57.383 56.400 0.020 0.000 0.929 80 E CB 1.294 30.998 29.700 0.006 0.000 0.971 80 E HN 0.802 nan 8.360 nan 0.000 0.438 81 A N 1.086 123.930 122.820 0.040 0.000 2.540 81 A HA 0.506 4.825 4.320 -0.002 0.000 0.297 81 A C -1.416 176.204 177.584 0.060 0.000 1.056 81 A CA -0.732 51.319 52.037 0.023 0.000 0.700 81 A CB 1.199 20.244 19.000 0.075 0.000 1.280 81 A HN 0.290 nan 8.150 nan 0.000 0.398 82 V N 3.917 123.803 119.914 -0.047 0.000 2.435 82 V HA 0.476 4.595 4.120 -0.002 0.000 0.290 82 V C -0.338 175.676 176.094 -0.134 0.000 1.030 82 V CA -0.368 61.923 62.300 -0.015 0.000 0.881 82 V CB 1.371 33.176 31.823 -0.031 0.000 0.983 82 V HN 0.889 nan 8.190 nan 0.000 0.445 83 H N 2.953 122.016 119.070 -0.011 0.000 2.538 83 H HA 0.454 5.008 4.556 -0.002 0.000 0.353 83 H C -0.619 174.698 175.328 -0.020 0.000 1.109 83 H CA -0.646 55.390 56.048 -0.019 0.000 1.192 83 H CB 2.350 32.101 29.762 -0.019 0.000 1.555 83 H HN 0.661 nan 8.280 nan 0.000 0.518 84 E N 1.658 121.888 120.200 0.051 0.000 2.343 84 E HA 0.223 4.572 4.350 -0.002 0.000 0.269 84 E C -0.355 176.242 176.600 -0.004 0.000 1.047 84 E CA -0.716 55.681 56.400 -0.007 0.000 0.874 84 E CB 1.875 31.553 29.700 -0.037 0.000 1.033 84 E HN 0.176 nan 8.360 nan 0.000 0.409 85 V N 2.699 122.560 119.914 -0.089 0.000 2.461 85 V HA -0.002 4.116 4.120 -0.002 0.000 0.275 85 V C 1.204 177.243 176.094 -0.092 0.000 1.047 85 V CA 0.175 62.415 62.300 -0.100 0.000 0.955 85 V CB 1.178 32.860 31.823 -0.235 0.000 0.988 85 V HN 0.821 nan 8.190 nan 0.000 0.471 86 E N 3.900 124.066 120.200 -0.056 0.000 2.075 86 E HA 0.073 4.422 4.350 -0.002 0.000 0.190 86 E C -0.106 176.460 176.600 -0.056 0.000 0.969 86 E CA 0.689 57.054 56.400 -0.058 0.000 0.815 86 E CB 0.716 30.382 29.700 -0.057 0.000 0.776 86 E HN 0.524 nan 8.360 nan 0.000 0.457 87 V N 1.626 121.516 119.914 -0.040 0.000 2.686 87 V HA 0.284 4.402 4.120 -0.002 0.000 0.306 87 V C -0.688 175.421 176.094 0.024 0.000 1.065 87 V CA -0.905 61.387 62.300 -0.014 0.000 0.894 87 V CB 1.952 33.773 31.823 -0.003 0.000 1.004 87 V HN -0.049 nan 8.190 nan 0.000 0.424 88 V N 5.916 125.852 119.914 0.036 0.000 2.370 88 V HA 0.487 4.606 4.120 -0.002 0.000 0.279 88 V C -0.153 175.998 176.094 0.096 0.000 1.029 88 V CA -0.243 62.111 62.300 0.090 0.000 0.870 88 V CB 1.434 33.316 31.823 0.097 0.000 0.984 88 V HN 0.686 nan 8.190 nan 0.000 0.451 89 I N 5.581 126.232 120.570 0.135 0.000 2.371 89 I HA 0.425 4.593 4.170 -0.002 0.000 0.282 89 I C 0.086 176.375 176.117 0.288 0.000 1.031 89 I CA -0.320 61.067 61.300 0.144 0.000 1.180 89 I CB 0.988 39.012 38.000 0.040 0.000 1.336 89 I HN 0.518 nan 8.210 nan 0.000 0.467 90 K N 5.370 125.925 120.400 0.257 0.000 2.138 90 K HA 0.268 4.586 4.320 -0.002 0.000 0.263 90 K C -0.158 176.654 176.600 0.354 0.000 0.965 90 K CA -0.658 55.781 56.287 0.253 0.000 0.868 90 K CB 1.048 33.624 32.500 0.127 0.000 1.083 90 K HN 0.487 nan 8.250 nan 0.000 0.443 91 H N 3.710 122.873 119.070 0.154 0.000 2.975 91 H HA -0.046 4.508 4.556 -0.003 0.000 0.303 91 H C 0.721 176.116 175.328 0.112 0.000 1.023 91 H CA 1.112 57.177 56.048 0.027 0.000 1.473 91 H CB 0.573 30.069 29.762 -0.443 0.000 1.498 91 H HN 0.832 nan 8.280 nan 0.000 0.549 92 N N 3.721 122.485 118.700 0.106 0.000 2.430 92 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 92 N C 0.766 176.353 175.510 0.129 0.000 1.032 92 N CA 0.633 53.760 53.050 0.128 0.000 0.893 92 N CB 0.131 38.650 38.487 0.052 0.000 0.957 92 N HN 0.476 nan 8.380 nan 0.000 0.442 93 R N -0.475 120.133 120.500 0.180 0.000 2.334 93 R HA 0.117 4.456 4.340 -0.002 0.000 0.216 93 R C -0.330 175.916 176.300 -0.091 0.000 0.905 93 R CA -0.485 55.466 56.100 -0.247 0.000 1.064 93 R CB -0.078 29.582 30.300 -1.066 0.000 1.046 93 R HN 0.169 nan 8.270 nan 0.000 0.508 94 F N 2.171 122.149 119.950 0.047 0.000 2.623 94 F HA -0.065 4.462 4.527 0.001 0.000 0.383 94 F C -0.195 175.657 175.800 0.087 0.000 1.077 94 F CA 0.553 58.618 58.000 0.108 0.000 1.268 94 F CB 0.600 39.669 39.000 0.114 0.000 1.053 94 F HN -0.193 nan 8.300 nan 0.000 0.571 95 T N 7.739 121.757 114.554 -0.893 0.000 2.815 95 T HA 0.211 4.560 4.350 -0.002 0.000 0.289 95 T C 1.020 175.159 174.700 -0.936 0.000 1.000 95 T CA -0.808 60.881 62.100 -0.685 0.000 0.958 95 T CB 1.623 70.343 68.868 -0.247 0.000 0.944 95 T HN 0.641 nan 8.240 nan 0.000 0.442 96 K N 1.766 121.725 120.400 -0.735 0.000 2.074 96 K HA -0.200 4.118 4.320 -0.002 0.000 0.209 96 K C 1.633 178.113 176.600 -0.200 0.000 1.048 96 K CA 1.667 57.732 56.287 -0.370 0.000 0.926 96 K CB 0.103 32.472 32.500 -0.219 0.000 0.713 96 K HN 0.502 nan 8.250 nan 0.000 0.444 97 E N -0.612 119.444 120.200 -0.241 0.000 2.110 97 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 97 E C 1.822 178.210 176.600 -0.354 0.000 0.988 97 E CA 1.846 58.097 56.400 -0.248 0.000 0.804 97 E CB -0.061 29.538 29.700 -0.169 0.000 0.745 97 E HN 0.479 nan 8.360 nan 0.000 0.458 98 T N -4.190 110.184 114.554 -0.300 0.000 3.003 98 T HA 0.043 4.392 4.350 -0.002 0.000 0.261 98 T C -0.057 174.464 174.700 -0.297 0.000 1.003 98 T CA -0.378 61.511 62.100 -0.352 0.000 0.917 98 T CB 0.052 68.822 68.868 -0.164 0.000 1.084 98 T HN 0.052 nan 8.240 nan 0.000 0.522 99 Y N 1.055 121.136 120.300 -0.365 0.000 4.177 99 Y HA -0.134 4.413 4.550 -0.005 0.000 0.227 99 Y C 0.324 176.262 175.900 0.064 0.000 1.154 99 Y CA -0.041 57.997 58.100 -0.103 0.000 1.887 99 Y CB -2.622 35.771 38.460 -0.111 0.000 1.594 99 Y HN 0.461 nan 8.280 nan 0.000 0.668 100 D N -0.418 120.056 120.400 0.122 0.000 2.372 100 D HA 0.294 4.933 4.640 -0.002 0.000 0.243 100 D C 0.544 177.017 176.300 0.288 0.000 1.121 100 D CA 0.315 54.398 54.000 0.139 0.000 0.898 100 D CB 0.083 40.960 40.800 0.129 0.000 1.202 100 D HN 0.068 nan 8.370 nan 0.000 0.428 101 F N 0.309 120.308 119.950 0.082 0.000 3.074 101 F HA -0.235 4.290 4.527 -0.003 0.000 0.287 101 F C 0.451 176.210 175.800 -0.068 0.000 0.932 101 F CA 0.311 58.232 58.000 -0.131 0.000 0.995 101 F CB -1.466 37.343 39.000 -0.319 0.000 0.966 101 F HN 0.332 nan 8.300 nan 0.000 0.721 102 D N 2.192 122.675 120.400 0.139 0.000 2.551 102 D HA 0.459 5.098 4.640 -0.002 0.000 0.223 102 D C -0.023 176.195 176.300 -0.137 0.000 1.144 102 D CA 0.423 54.498 54.000 0.125 0.000 1.025 102 D CB 0.032 40.973 40.800 0.235 0.000 1.085 102 D HN 0.458 nan 8.370 nan 0.000 0.506 103 I N 0.998 121.409 120.570 -0.265 0.000 2.722 103 I HA 0.630 4.799 4.170 -0.002 0.000 0.292 103 I C -1.892 174.111 176.117 -0.189 0.000 1.267 103 I CA -0.547 60.561 61.300 -0.320 0.000 1.036 103 I CB 1.657 39.252 38.000 -0.674 0.000 1.281 103 I HN 0.261 nan 8.210 nan 0.000 0.423 104 A N 5.959 128.782 122.820 0.005 0.000 2.572 104 A HA 0.832 5.151 4.320 -0.002 0.000 0.295 104 A C -2.002 175.763 177.584 0.302 0.000 1.072 104 A CA -0.511 51.651 52.037 0.210 0.000 0.691 104 A CB 2.077 21.130 19.000 0.088 0.000 1.291 104 A HN 0.410 nan 8.150 nan 0.000 0.404 105 V N 1.806 121.943 119.914 0.371 0.000 2.540 105 V HA 0.503 4.622 4.120 -0.002 0.000 0.302 105 V C -0.652 175.596 176.094 0.256 0.000 1.035 105 V CA -0.364 62.112 62.300 0.293 0.000 0.873 105 V CB 1.522 33.483 31.823 0.230 0.000 0.992 105 V HN 0.723 nan 8.190 nan 0.000 0.428 106 L N 4.987 126.364 121.223 0.257 0.000 2.296 106 L HA 0.647 4.986 4.340 -0.002 0.000 0.286 106 L C 0.076 177.029 176.870 0.138 0.000 1.023 106 L CA -0.516 54.441 54.840 0.196 0.000 0.812 106 L CB 1.504 43.679 42.059 0.193 0.000 1.223 106 L HN 0.554 nan 8.230 nan 0.000 0.421 107 R N 3.660 124.174 120.500 0.023 0.000 2.265 107 R HA 0.589 4.928 4.340 -0.002 0.000 0.319 107 R C -0.930 175.297 176.300 -0.122 0.000 1.006 107 R CA -0.573 55.370 56.100 -0.261 0.000 0.880 107 R CB 0.923 31.070 30.300 -0.256 0.000 1.077 107 R HN 0.612 nan 8.270 nan 0.000 0.454 108 L N 4.437 125.615 121.223 -0.075 0.000 2.421 108 L HA 0.252 4.591 4.340 -0.002 0.000 0.263 108 L C 1.421 178.374 176.870 0.138 0.000 1.122 108 L CA -0.392 54.480 54.840 0.052 0.000 0.804 108 L CB 1.177 43.261 42.059 0.042 0.000 1.150 108 L HN 0.680 nan 8.230 nan 0.000 0.457 109 K N -0.082 120.386 120.400 0.114 0.000 2.103 109 K HA -0.029 4.290 4.320 -0.002 0.000 0.204 109 K C 0.465 177.193 176.600 0.213 0.000 1.052 109 K CA 1.121 57.471 56.287 0.104 0.000 0.945 109 K CB 0.021 32.545 32.500 0.041 0.000 0.722 109 K HN 0.803 nan 8.250 nan 0.000 0.443 110 T N -0.341 114.353 114.554 0.233 0.000 2.893 110 T HA 0.368 4.717 4.350 -0.002 0.000 0.291 110 T C -2.957 171.739 174.700 -0.006 0.000 1.028 110 T CA -2.505 59.704 62.100 0.183 0.000 0.995 110 T CB 2.402 71.309 68.868 0.065 0.000 1.051 110 T HN -0.212 nan 8.240 nan 0.000 0.470 111 P HA 0.351 nan 4.420 nan 0.000 0.275 111 P C -0.323 176.725 177.300 -0.420 0.000 1.228 111 P CA -0.554 61.996 63.100 -0.916 0.000 0.786 111 P CB 0.648 31.683 31.700 -1.109 0.000 0.927 112 I N 1.524 121.749 120.570 -0.574 0.000 2.529 112 I HA 0.062 4.231 4.170 -0.002 0.000 0.284 112 I C 0.910 176.716 176.117 -0.518 0.000 1.082 112 I CA 0.343 61.365 61.300 -0.462 0.000 1.406 112 I CB 0.336 38.090 38.000 -0.410 0.000 1.405 112 I HN 0.203 nan 8.210 nan 0.000 0.548 113 T N 7.017 121.424 114.554 -0.246 0.000 2.727 113 T HA 0.324 4.673 4.350 -0.002 0.000 0.298 113 T C -0.177 174.468 174.700 -0.092 0.000 0.942 113 T CA -0.332 61.627 62.100 -0.235 0.000 0.997 113 T CB -0.202 68.614 68.868 -0.087 0.000 0.917 113 T HN 0.067 nan 8.240 nan 0.000 0.487 114 F N 4.559 124.493 119.950 -0.026 0.000 2.471 114 F HA 0.553 5.078 4.527 -0.003 0.000 0.353 114 F C 1.271 177.063 175.800 -0.014 0.000 1.113 114 F CA -0.924 57.065 58.000 -0.017 0.000 1.262 114 F CB 0.328 39.322 39.000 -0.008 0.000 1.146 114 F HN 0.590 nan 8.300 nan 0.000 0.578 115 R N 1.069 121.679 120.500 0.184 0.000 2.944 115 R HA 0.435 4.774 4.340 -0.002 0.000 0.270 115 R C -1.344 174.977 176.300 0.035 0.000 0.989 115 R CA -1.170 54.979 56.100 0.082 0.000 0.853 115 R CB 1.001 31.334 30.300 0.055 0.000 1.430 115 R HN 0.509 nan 8.270 nan 0.000 0.450 116 M N 2.271 121.875 119.600 0.006 0.000 2.260 116 M HA 0.041 4.520 4.480 -0.002 0.000 0.348 116 M C -0.172 176.104 176.300 -0.040 0.000 1.342 116 M CA 1.267 56.550 55.300 -0.027 0.000 1.040 116 M CB 0.016 32.600 32.600 -0.028 0.000 1.810 116 M HN 0.787 nan 8.290 nan 0.000 0.453 117 N N 1.310 119.956 118.700 -0.089 0.000 2.909 117 N HA -0.147 4.592 4.740 -0.002 0.000 0.242 117 N C -1.377 174.076 175.510 -0.094 0.000 0.975 117 N CA 0.782 53.759 53.050 -0.121 0.000 0.921 117 N CB -1.239 37.198 38.487 -0.084 0.000 1.112 117 N HN 0.458 nan 8.380 nan 0.000 0.581 118 V N 0.023 119.912 119.914 -0.041 0.000 2.445 118 V HA 0.830 4.949 4.120 -0.002 0.000 0.283 118 V C -0.129 175.991 176.094 0.043 0.000 1.014 118 V CA -0.287 62.037 62.300 0.039 0.000 0.852 118 V CB 1.687 33.589 31.823 0.133 0.000 1.021 118 V HN 0.381 nan 8.190 nan 0.000 0.435 119 A N 6.683 129.451 122.820 -0.085 0.000 2.604 119 A HA 0.997 5.316 4.320 -0.002 0.000 0.295 119 A C -3.286 174.184 177.584 -0.190 0.000 1.067 119 A CA -1.315 50.514 52.037 -0.347 0.000 0.683 119 A CB 2.462 21.334 19.000 -0.212 0.000 1.281 119 A HN 0.464 nan 8.150 nan 0.000 0.407 120 P HA 0.518 nan 4.420 nan 0.000 0.279 120 P C -0.196 177.142 177.300 0.064 0.000 1.252 120 P CA -0.010 63.046 63.100 -0.073 0.000 0.811 120 P CB 1.459 33.066 31.700 -0.154 0.000 1.035 121 A N 1.532 124.362 122.820 0.016 0.000 2.293 121 A HA 0.419 4.738 4.320 -0.002 0.000 0.302 121 A C 0.108 177.571 177.584 -0.203 0.000 1.119 121 A CA -0.424 51.423 52.037 -0.316 0.000 0.823 121 A CB -0.031 18.619 19.000 -0.583 0.000 1.097 121 A HN 0.624 nan 8.150 nan 0.000 0.491 122 C N 1.288 120.401 119.300 -0.312 0.000 2.536 122 C HA 0.470 4.929 4.460 -0.002 0.000 0.396 122 C C 0.887 175.909 174.990 0.053 0.000 1.279 122 C CA -0.304 58.599 59.018 -0.192 0.000 2.148 122 C CB -0.907 26.530 27.740 -0.506 0.000 2.584 122 C HN 0.729 nan 8.230 nan 0.000 0.579 123 L N 1.478 122.786 121.223 0.140 0.000 2.569 123 L HA 0.443 4.781 4.340 -0.002 0.000 0.247 123 L C 0.474 177.532 176.870 0.313 0.000 1.135 123 L CA -0.388 54.581 54.840 0.214 0.000 0.812 123 L CB 0.422 42.571 42.059 0.149 0.000 1.431 123 L HN 0.648 nan 8.230 nan 0.000 0.499 124 E N -0.362 119.904 120.200 0.110 0.000 2.202 124 E HA 0.217 4.566 4.350 -0.002 0.000 0.272 124 E C 0.206 176.861 176.600 0.092 0.000 0.951 124 E CA -0.548 55.900 56.400 0.079 0.000 0.813 124 E CB 2.237 31.956 29.700 0.031 0.000 1.151 124 E HN 0.355 nan 8.360 nan 0.000 0.398 125 R N 2.164 122.697 120.500 0.054 0.000 2.082 125 R HA -0.201 4.138 4.340 -0.002 0.000 0.234 125 R C 0.943 177.235 176.300 -0.012 0.000 1.136 125 R CA 2.060 58.170 56.100 0.018 0.000 0.935 125 R CB -0.052 30.254 30.300 0.010 0.000 0.842 125 R HN 0.561 nan 8.270 nan 0.000 0.430 126 D N -0.443 119.960 120.400 0.004 0.000 2.104 126 D HA -0.217 4.422 4.640 -0.002 0.000 0.194 126 D C 1.451 177.732 176.300 -0.032 0.000 0.994 126 D CA 1.316 55.304 54.000 -0.020 0.000 0.830 126 D CB -0.503 40.295 40.800 -0.002 0.000 0.959 126 D HN 0.416 nan 8.370 nan 0.000 0.452 127 W N 1.774 122.965 121.300 -0.181 0.000 2.381 127 W HA -0.082 4.577 4.660 -0.002 0.000 0.301 127 W C 2.374 178.707 176.519 -0.311 0.000 1.205 127 W CA 2.190 59.386 57.345 -0.250 0.000 1.285 127 W CB -0.366 28.929 29.460 -0.275 0.000 1.133 127 W HN -0.036 nan 8.180 nan 0.000 0.521 128 A N 0.410 123.095 122.820 -0.225 0.000 1.883 128 A HA -0.259 4.059 4.320 -0.002 0.000 0.217 128 A C 1.843 179.145 177.584 -0.469 0.000 1.186 128 A CA 2.070 53.844 52.037 -0.438 0.000 0.624 128 A CB -0.906 17.989 19.000 -0.174 0.000 0.822 128 A HN 0.495 nan 8.150 nan 0.000 0.444 129 E N 0.310 120.316 120.200 -0.325 0.000 2.072 129 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 129 E C 1.675 178.055 176.600 -0.367 0.000 0.985 129 E CA 1.266 57.477 56.400 -0.315 0.000 0.801 129 E CB -0.220 29.353 29.700 -0.211 0.000 0.750 129 E HN 0.718 nan 8.360 nan 0.000 0.452 130 S N 0.428 115.905 115.700 -0.371 0.000 2.942 130 S HA 0.076 4.545 4.470 -0.002 0.000 0.244 130 S C 1.075 175.388 174.600 -0.477 0.000 1.011 130 S CA -0.029 57.958 58.200 -0.355 0.000 1.102 130 S CB -0.489 62.553 63.200 -0.262 0.000 0.812 130 S HN 0.249 nan 8.310 nan 0.000 0.486 131 M N -0.184 119.011 119.600 -0.675 0.000 2.783 131 M HA -0.263 4.215 4.480 -0.002 0.000 0.145 131 M C 1.374 177.051 176.300 -1.040 0.000 0.697 131 M CA 1.842 56.521 55.300 -1.036 0.000 0.539 131 M CB -2.568 29.556 32.600 -0.792 0.000 1.989 131 M HN 0.781 nan 8.290 nan 0.000 0.302 132 T N -2.841 111.327 114.554 -0.642 0.000 3.086 132 T HA 0.160 4.509 4.350 -0.002 0.000 0.250 132 T C 0.766 175.284 174.700 -0.303 0.000 1.074 132 T CA -0.145 61.693 62.100 -0.437 0.000 0.988 132 T CB 0.241 68.914 68.868 -0.326 0.000 0.988 132 T HN 0.329 nan 8.240 nan 0.000 0.530 133 Q N 1.457 121.086 119.800 -0.285 0.000 2.492 133 Q HA 0.282 4.621 4.340 -0.002 0.000 0.238 133 Q C 1.079 177.119 176.000 0.068 0.000 1.045 133 Q CA 0.091 55.860 55.803 -0.056 0.000 0.934 133 Q CB 0.912 29.679 28.738 0.048 0.000 1.276 133 Q HN 0.364 nan 8.270 nan 0.000 0.521 134 K N -0.037 120.420 120.400 0.096 0.000 2.097 134 K HA -0.056 4.262 4.320 -0.002 0.000 0.205 134 K C 0.899 177.620 176.600 0.201 0.000 1.050 134 K CA 1.354 57.713 56.287 0.119 0.000 0.938 134 K CB 0.175 32.712 32.500 0.060 0.000 0.718 134 K HN 0.805 nan 8.250 nan 0.000 0.442 135 T N -2.995 111.670 114.554 0.184 0.000 2.864 135 T HA 0.644 4.992 4.350 -0.002 0.000 0.299 135 T C -0.099 174.578 174.700 -0.038 0.000 1.166 135 T CA -0.881 61.238 62.100 0.032 0.000 1.007 135 T CB 2.244 71.111 68.868 -0.002 0.000 1.219 135 T HN 0.110 nan 8.240 nan 0.000 0.506 136 G N -0.315 108.310 108.800 -0.292 0.000 3.105 136 G HA2 0.765 4.723 3.960 -0.002 0.000 0.277 136 G HA3 0.765 4.723 3.960 -0.002 0.000 0.277 136 G C -1.528 173.150 174.900 -0.370 0.000 1.375 136 G CA -1.157 43.701 45.100 -0.404 0.000 0.962 136 G HN 0.901 nan 8.290 nan 0.000 0.541 137 I N 0.177 120.498 120.570 -0.416 0.000 2.499 137 I HA 0.423 4.591 4.170 -0.002 0.000 0.288 137 I C -0.554 175.447 176.117 -0.194 0.000 1.048 137 I CA -0.970 60.226 61.300 -0.173 0.000 1.062 137 I CB 2.130 40.147 38.000 0.028 0.000 1.238 137 I HN 0.312 nan 8.210 nan 0.000 0.426 138 V N 5.953 125.825 119.914 -0.070 0.000 2.630 138 V HA 0.832 4.951 4.120 -0.002 0.000 0.305 138 V C -0.269 175.863 176.094 0.064 0.000 1.046 138 V CA 0.052 62.394 62.300 0.070 0.000 0.934 138 V CB 2.072 34.034 31.823 0.231 0.000 1.003 138 V HN 0.897 nan 8.190 nan 0.000 0.451 139 S N 3.600 119.349 115.700 0.081 0.000 2.579 139 S HA 1.026 5.494 4.470 -0.002 0.000 0.272 139 S C -0.407 174.188 174.600 -0.009 0.000 1.141 139 S CA -0.126 58.078 58.200 0.007 0.000 0.843 139 S CB 1.706 64.899 63.200 -0.011 0.000 1.122 139 S HN 2.026 nan 8.310 nan 0.000 0.468 140 G N -0.170 108.561 108.800 -0.115 0.000 2.313 140 G HA2 0.442 4.401 3.960 -0.002 0.000 0.296 140 G HA3 0.442 4.401 3.960 -0.002 0.000 0.296 140 G C -1.242 173.516 174.900 -0.236 0.000 1.356 140 G CA -0.825 44.211 45.100 -0.107 0.000 0.833 140 G HN 0.558 nan 8.290 nan 0.000 0.552 141 F N 1.627 121.569 119.950 -0.012 0.000 2.641 141 F HA 0.391 4.916 4.527 -0.003 0.000 0.302 141 F C 1.896 177.693 175.800 -0.004 0.000 1.098 141 F CA 0.221 58.213 58.000 -0.013 0.000 1.318 141 F CB 0.605 39.594 39.000 -0.018 0.000 1.035 141 F HN 0.647 nan 8.300 nan 0.000 0.551 142 G N 0.501 109.381 108.800 0.133 0.000 2.712 142 G HA2 0.135 4.093 3.960 -0.002 0.000 0.258 142 G HA3 0.135 4.093 3.960 -0.002 0.000 0.258 142 G C 0.202 175.141 174.900 0.064 0.000 1.241 142 G CA -0.717 44.440 45.100 0.094 0.000 0.923 142 G HN 0.173 nan 8.290 nan 0.000 0.548 143 R N -1.182 119.352 120.500 0.057 0.000 2.698 143 R HA 0.092 4.431 4.340 -0.002 0.000 0.266 143 R C 1.522 177.810 176.300 -0.020 0.000 1.026 143 R CA 0.887 57.010 56.100 0.038 0.000 1.102 143 R CB 0.228 30.561 30.300 0.055 0.000 0.978 143 R HN 0.668 nan 8.270 nan 0.000 0.436 144 T N -1.662 112.848 114.554 -0.073 0.000 3.086 144 T HA 0.122 4.470 4.350 -0.002 0.000 0.250 144 T C 0.440 174.783 174.700 -0.595 0.000 1.074 144 T CA 0.112 62.047 62.100 -0.275 0.000 0.988 144 T CB 0.060 68.759 68.868 -0.282 0.000 0.988 144 T HN 0.542 nan 8.240 nan 0.000 0.530 148 K N 0.872 121.327 120.400 0.091 0.000 2.293 148 K HA 0.648 4.966 4.320 -0.002 0.000 0.267 148 K C -0.323 176.334 176.600 0.096 0.000 1.010 148 K CA 0.054 56.384 56.287 0.073 0.000 0.875 148 K CB 1.825 34.351 32.500 0.045 0.000 1.106 148 K HN 0.256 nan 8.250 nan 0.000 0.450 149 G N 1.631 110.485 108.800 0.090 0.000 2.320 149 G HA2 0.170 4.128 3.960 -0.002 0.000 0.296 149 G HA3 0.170 4.128 3.960 -0.002 0.000 0.296 149 G C -1.717 173.233 174.900 0.083 0.000 1.306 149 G CA -0.911 44.250 45.100 0.101 0.000 0.836 149 G HN 0.468 nan 8.290 nan 0.000 0.517 150 R N -0.035 120.514 120.500 0.082 0.000 2.549 150 R HA 0.428 4.766 4.340 -0.002 0.000 0.267 150 R C 0.066 176.412 176.300 0.077 0.000 1.045 150 R CA -0.665 55.478 56.100 0.072 0.000 1.115 150 R CB 0.658 30.997 30.300 0.064 0.000 1.121 150 R HN 0.505 nan 8.270 nan 0.000 0.543 151 Q N 0.822 120.669 119.800 0.079 0.000 2.386 151 Q HA -0.017 4.322 4.340 -0.002 0.000 0.282 151 Q C -0.235 175.826 176.000 0.102 0.000 1.050 151 Q CA 0.432 56.291 55.803 0.093 0.000 0.918 151 Q CB 1.011 29.806 28.738 0.094 0.000 1.266 151 Q HN 0.498 nan 8.270 nan 0.000 0.423 152 S N 0.439 116.215 115.700 0.127 0.000 2.564 152 S HA 0.093 4.562 4.470 -0.002 0.000 0.278 152 S C 1.096 175.821 174.600 0.207 0.000 1.333 152 S CA -0.011 58.267 58.200 0.129 0.000 1.048 152 S CB 0.483 63.733 63.200 0.083 0.000 0.900 152 S HN 0.650 nan 8.310 nan 0.000 0.505 153 T N 2.430 117.077 114.554 0.155 0.000 3.100 153 T HA 0.269 4.618 4.350 -0.002 0.000 0.253 153 T C 0.553 175.406 174.700 0.255 0.000 1.118 153 T CA 0.031 62.233 62.100 0.169 0.000 1.058 153 T CB -0.027 68.895 68.868 0.090 0.000 0.953 153 T HN 0.410 nan 8.240 nan 0.000 0.515 154 R N 0.855 121.475 120.500 0.199 0.000 2.670 154 R HA 0.530 4.868 4.340 -0.002 0.000 0.289 154 R C -0.996 175.211 176.300 -0.155 0.000 0.965 154 R CA -1.166 54.993 56.100 0.098 0.000 0.899 154 R CB 1.800 32.108 30.300 0.014 0.000 1.173 154 R HN 0.216 nan 8.270 nan 0.000 0.456 155 L N 2.531 123.490 121.223 -0.441 0.000 2.410 155 L HA 0.222 4.560 4.340 -0.002 0.000 0.273 155 L C -0.335 176.281 176.870 -0.424 0.000 1.152 155 L CA 0.800 55.096 54.840 -0.906 0.000 0.855 155 L CB 0.223 41.753 42.059 -0.881 0.000 1.129 155 L HN 0.424 nan 8.230 nan 0.000 0.463 156 K N 5.852 126.034 120.400 -0.363 0.000 2.281 156 K HA 0.741 5.060 4.320 -0.002 0.000 0.242 156 K C -0.852 175.652 176.600 -0.159 0.000 0.971 156 K CA -0.813 55.353 56.287 -0.202 0.000 0.834 156 K CB 2.152 34.568 32.500 -0.142 0.000 1.181 156 K HN 0.740 nan 8.250 nan 0.000 0.435 157 M N 0.337 119.875 119.600 -0.103 0.000 2.619 157 M HA 0.703 5.182 4.480 -0.002 0.000 0.297 157 M C -1.721 174.558 176.300 -0.035 0.000 1.229 157 M CA -1.151 54.112 55.300 -0.062 0.000 0.860 157 M CB 1.938 34.503 32.600 -0.059 0.000 1.741 157 M HN 0.458 nan 8.290 nan 0.000 0.462 158 L N 0.914 122.129 121.223 -0.013 0.000 2.526 158 L HA 0.528 4.867 4.340 -0.002 0.000 0.263 158 L C -1.343 175.522 176.870 -0.009 0.000 0.943 158 L CA -0.074 54.763 54.840 -0.005 0.000 0.859 158 L CB 2.432 44.496 42.059 0.007 0.000 1.313 158 L HN 0.973 nan 8.230 nan 0.000 0.406 159 E N 3.582 123.778 120.200 -0.006 0.000 2.290 159 E HA 0.535 4.884 4.350 -0.002 0.000 0.277 159 E C -1.150 175.437 176.600 -0.021 0.000 1.035 159 E CA -0.559 55.831 56.400 -0.018 0.000 0.873 159 E CB 0.960 30.662 29.700 0.002 0.000 1.029 159 E HN 0.549 nan 8.360 nan 0.000 0.419 160 V N 2.653 122.529 119.914 -0.062 0.000 2.444 160 V HA 0.522 4.641 4.120 -0.002 0.000 0.294 160 V C -2.575 173.469 176.094 -0.084 0.000 1.022 160 V CA -2.850 59.425 62.300 -0.042 0.000 0.850 160 V CB 1.132 32.945 31.823 -0.017 0.000 0.992 160 V HN 0.622 nan 8.190 nan 0.000 0.426 161 P HA 0.167 nan 4.420 nan 0.000 0.266 161 P C -0.825 176.459 177.300 -0.026 0.000 1.195 161 P CA 0.336 63.437 63.100 0.001 0.000 0.768 161 P CB 0.106 31.835 31.700 0.048 0.000 0.838 162 Y N 1.048 121.359 120.300 0.019 0.000 2.497 162 Y HA 0.172 4.720 4.550 -0.003 0.000 0.334 162 Y C 0.842 176.709 175.900 -0.055 0.000 1.199 162 Y CA 0.496 58.595 58.100 -0.002 0.000 1.425 162 Y CB 0.357 38.781 38.460 -0.059 0.000 1.291 162 Y HN 0.065 nan 8.280 nan 0.000 0.562 163 V N 3.521 123.471 119.914 0.061 0.000 2.459 163 V HA 0.097 4.215 4.120 -0.002 0.000 0.295 163 V C -0.347 175.689 176.094 -0.098 0.000 1.029 163 V CA -1.334 60.874 62.300 -0.153 0.000 0.874 163 V CB 1.676 33.182 31.823 -0.529 0.000 0.985 163 V HN 0.754 nan 8.190 nan 0.000 0.438 164 D N 2.934 123.272 120.400 -0.104 0.000 2.583 164 D HA -0.049 4.590 4.640 -0.002 0.000 0.232 164 D C 1.343 177.598 176.300 -0.074 0.000 1.128 164 D CA 0.431 54.388 54.000 -0.073 0.000 0.859 164 D CB 0.663 41.429 40.800 -0.057 0.000 1.169 164 D HN 0.525 nan 8.370 nan 0.000 0.481 165 R N 3.038 123.511 120.500 -0.045 0.000 2.096 165 R HA -0.225 4.114 4.340 -0.002 0.000 0.235 165 R C 1.657 177.949 176.300 -0.014 0.000 1.127 165 R CA 1.590 57.677 56.100 -0.023 0.000 0.968 165 R CB -0.159 30.131 30.300 -0.016 0.000 0.861 165 R HN 0.562 nan 8.270 nan 0.000 0.440 166 N N -0.183 118.508 118.700 -0.016 0.000 2.084 166 N HA -0.122 4.617 4.740 -0.002 0.000 0.190 166 N C 1.462 176.978 175.510 0.010 0.000 1.030 166 N CA 2.112 55.162 53.050 -0.001 0.000 0.849 166 N CB -0.138 38.347 38.487 -0.003 0.000 1.012 166 N HN 0.095 nan 8.380 nan 0.000 0.423 167 S N -0.656 115.042 115.700 -0.004 0.000 2.359 167 S HA -0.187 4.281 4.470 -0.002 0.000 0.224 167 S C 2.312 176.943 174.600 0.052 0.000 1.035 167 S CA 1.185 59.399 58.200 0.023 0.000 1.018 167 S CB -0.950 62.245 63.200 -0.008 0.000 0.876 167 S HN 0.633 nan 8.310 nan 0.000 0.448 168 c N 2.179 120.759 118.600 -0.032 0.000 2.413 168 c HA -0.069 4.500 4.570 -0.002 0.000 0.276 168 c C 2.533 176.684 174.090 0.102 0.000 1.248 168 c CA 0.994 57.337 56.329 0.022 0.000 1.742 168 c CB -1.158 41.318 42.510 -0.056 0.000 2.017 168 c HN 0.539 nan 8.230 nan 0.000 0.481 169 K N 0.198 120.639 120.400 0.069 0.000 2.026 169 K HA -0.117 4.201 4.320 -0.002 0.000 0.208 169 K C 1.879 178.528 176.600 0.082 0.000 1.048 169 K CA 1.542 57.876 56.287 0.080 0.000 0.929 169 K CB -0.333 32.200 32.500 0.055 0.000 0.713 169 K HN 0.532 nan 8.250 nan 0.000 0.439 170 L N 1.047 122.313 121.223 0.072 0.000 2.083 170 L HA -0.190 4.148 4.340 -0.002 0.000 0.209 170 L C 2.541 179.460 176.870 0.082 0.000 1.083 170 L CA 1.423 56.302 54.840 0.065 0.000 0.752 170 L CB -0.623 41.470 42.059 0.057 0.000 0.899 170 L HN 0.282 nan 8.230 nan 0.000 0.433 171 S N -2.216 113.562 115.700 0.130 0.000 2.489 171 S HA -0.043 4.426 4.470 -0.002 0.000 0.228 171 S C 1.123 175.793 174.600 0.117 0.000 0.995 171 S CA 0.086 58.366 58.200 0.134 0.000 0.934 171 S CB -0.089 63.255 63.200 0.240 0.000 0.771 171 S HN 0.252 nan 8.310 nan 0.000 0.522 172 S N 0.591 116.374 115.700 0.138 0.000 2.480 172 S HA 0.474 4.943 4.470 -0.002 0.000 0.286 172 S C 0.733 175.392 174.600 0.098 0.000 1.180 172 S CA -0.706 57.603 58.200 0.181 0.000 1.075 172 S CB 1.184 64.542 63.200 0.262 0.000 0.996 172 S HN 0.357 nan 8.310 nan 0.000 0.487 173 S N 3.623 119.347 115.700 0.039 0.000 2.527 173 S HA 0.245 4.713 4.470 -0.002 0.000 0.222 173 S C -0.377 173.893 174.600 -0.550 0.000 0.985 173 S CA 0.352 58.378 58.200 -0.291 0.000 0.921 173 S CB -0.191 62.724 63.200 -0.474 0.000 0.772 173 S HN 0.656 nan 8.310 nan 0.000 0.529 174 F N 0.035 120.042 119.950 0.096 0.000 2.593 174 F HA 0.510 5.034 4.527 -0.006 0.000 0.320 174 F C -0.007 175.860 175.800 0.111 0.000 1.060 174 F CA -1.555 56.459 58.000 0.023 0.000 0.940 174 F CB 0.773 39.673 39.000 -0.167 0.000 1.268 174 F HN -0.124 nan 8.300 nan 0.000 0.475 175 I N 3.579 124.290 120.570 0.235 0.000 2.683 175 I HA 0.079 4.248 4.170 -0.002 0.000 0.286 175 I C -0.691 175.589 176.117 0.272 0.000 1.175 175 I CA 0.074 61.483 61.300 0.182 0.000 1.429 175 I CB 0.136 38.197 38.000 0.102 0.000 1.371 175 I HN 0.260 nan 8.210 nan 0.000 0.569 176 I N 7.844 128.550 120.570 0.227 0.000 2.337 176 I HA 0.149 4.317 4.170 -0.002 0.000 0.285 176 I C 0.737 176.934 176.117 0.133 0.000 1.041 176 I CA -0.297 61.135 61.300 0.220 0.000 1.199 176 I CB 0.316 38.413 38.000 0.162 0.000 1.370 176 I HN 0.594 nan 8.210 nan 0.000 0.470 177 T N 2.272 116.899 114.554 0.123 0.000 2.754 177 T HA 0.177 4.525 4.350 -0.002 0.000 0.286 177 T C 0.921 175.633 174.700 0.020 0.000 0.997 177 T CA -0.351 61.780 62.100 0.051 0.000 0.982 177 T CB 1.204 70.079 68.868 0.011 0.000 1.027 177 T HN 0.557 nan 8.240 nan 0.000 0.529 178 Q N 0.179 119.963 119.800 -0.027 0.000 2.500 178 Q HA -0.015 4.324 4.340 -0.002 0.000 0.213 178 Q C 1.080 177.030 176.000 -0.083 0.000 0.974 178 Q CA 0.503 56.277 55.803 -0.048 0.000 0.918 178 Q CB -0.111 28.586 28.738 -0.068 0.000 0.980 178 Q HN 0.551 nan 8.270 nan 0.000 0.505 179 N N -0.222 118.410 118.700 -0.113 0.000 2.314 179 N HA 0.132 4.871 4.740 -0.002 0.000 0.200 179 N C -0.138 175.425 175.510 0.088 0.000 1.135 179 N CA 0.492 53.483 53.050 -0.099 0.000 0.835 179 N CB 0.457 38.803 38.487 -0.236 0.000 0.989 179 N HN 0.237 nan 8.380 nan 0.000 0.478 180 M N 0.001 119.662 119.600 0.101 0.000 2.619 180 M HA 0.468 4.947 4.480 -0.002 0.000 0.297 180 M C -1.078 175.338 176.300 0.194 0.000 1.229 180 M CA -1.038 54.339 55.300 0.129 0.000 0.860 180 M CB 2.575 35.246 32.600 0.120 0.000 1.741 180 M HN -0.046 nan 8.290 nan 0.000 0.462 181 F N -0.973 118.994 119.950 0.028 0.000 2.664 181 F HA 0.895 5.421 4.527 -0.001 0.000 0.317 181 F C -1.658 174.150 175.800 0.013 0.000 1.108 181 F CA -1.200 56.801 58.000 0.001 0.000 0.957 181 F CB 0.989 39.982 39.000 -0.012 0.000 1.365 181 F HN 0.535 nan 8.300 nan 0.000 0.475 182 c N 1.859 120.534 118.600 0.126 0.000 2.493 182 c HA 1.011 5.580 4.570 -0.002 0.000 0.326 182 c C -0.067 174.064 174.090 0.068 0.000 1.200 182 c CA -0.270 56.059 56.329 -0.001 0.000 1.739 182 c CB 0.587 43.052 42.510 -0.075 0.000 2.300 182 c HN 1.139 nan 8.230 nan 0.000 0.500 183 A N 1.537 124.397 122.820 0.067 0.000 2.594 183 A HA 0.999 5.318 4.320 -0.002 0.000 0.295 183 A C -0.140 177.549 177.584 0.175 0.000 1.071 183 A CA 0.393 52.451 52.037 0.036 0.000 0.685 183 A CB 1.226 20.120 19.000 -0.176 0.000 1.285 183 A HN 2.393 nan 8.150 nan 0.000 0.405 184 G N -0.249 108.642 108.800 0.152 0.000 2.217 184 G HA2 0.342 4.301 3.960 -0.002 0.000 0.173 184 G HA3 0.342 4.301 3.960 -0.002 0.000 0.173 184 G C 1.114 176.174 174.900 0.268 0.000 1.324 184 G CA 0.813 46.039 45.100 0.211 0.000 1.225 184 G HN 2.244 nan 8.290 nan 0.000 0.494 185 T N -0.417 114.110 114.554 -0.046 0.000 2.812 185 T HA -0.287 4.062 4.350 -0.002 0.000 0.261 185 T C 1.266 175.958 174.700 -0.014 0.000 1.031 185 T CA 2.459 64.539 62.100 -0.034 0.000 1.158 185 T CB -0.489 68.370 68.868 -0.015 0.000 0.836 185 T HN 0.791 nan 8.240 nan 0.000 0.488 186 K N 1.691 122.094 120.400 0.005 0.000 2.511 186 K HA -0.048 4.270 4.320 -0.002 0.000 0.280 186 K C 0.104 176.710 176.600 0.011 0.000 1.008 186 K CA 0.058 56.354 56.287 0.014 0.000 1.050 186 K CB 0.285 32.801 32.500 0.026 0.000 0.889 186 K HN 0.265 nan 8.250 nan 0.000 0.484 187 Q N 4.049 123.858 119.800 0.015 0.000 3.181 187 Q HA 0.103 4.441 4.340 -0.002 0.000 0.293 187 Q C -0.995 175.016 176.000 0.019 0.000 1.406 187 Q CA 0.500 56.314 55.803 0.018 0.000 1.026 187 Q CB 0.183 28.939 28.738 0.029 0.000 1.630 187 Q HN 0.524 nan 8.270 nan 0.000 0.553 188 E N 0.775 120.985 120.200 0.017 0.000 2.304 188 E HA 0.450 4.798 4.350 -0.002 0.000 0.277 188 E C -1.347 175.269 176.600 0.027 0.000 0.898 188 E CA -0.471 55.939 56.400 0.016 0.000 0.764 188 E CB 1.887 31.598 29.700 0.020 0.000 1.216 188 E HN 0.093 nan 8.360 nan 0.000 0.419 189 D N 0.367 120.782 120.400 0.024 0.000 2.764 189 D HA 0.439 5.078 4.640 -0.002 0.000 0.293 189 D C -1.379 174.942 176.300 0.035 0.000 1.287 189 D CA -0.316 53.709 54.000 0.042 0.000 0.768 189 D CB 1.512 42.326 40.800 0.023 0.000 1.288 189 D HN 0.450 nan 8.370 nan 0.000 0.426 190 A N -0.135 122.715 122.820 0.049 0.000 2.310 190 A HA 0.673 4.992 4.320 -0.002 0.000 0.260 190 A C 0.185 177.770 177.584 0.002 0.000 1.112 190 A CA 0.040 52.091 52.037 0.025 0.000 0.804 190 A CB 0.431 19.437 19.000 0.011 0.000 1.081 190 A HN 0.687 nan 8.150 nan 0.000 0.499 191 c N -1.823 116.783 118.600 0.010 0.000 3.293 191 c HA 0.497 5.066 4.570 -0.002 0.000 0.362 191 c C -0.365 173.754 174.090 0.048 0.000 1.539 191 c CA -0.508 55.835 56.329 0.023 0.000 1.201 191 c CB 0.778 43.300 42.510 0.019 0.000 1.770 191 c HN 1.072 nan 8.230 nan 0.000 0.440 192 Q N 0.607 120.445 119.800 0.064 0.000 2.283 192 Q HA 0.378 4.716 4.340 -0.002 0.000 0.301 192 Q C 1.087 177.146 176.000 0.098 0.000 1.063 192 Q CA 1.907 57.765 55.803 0.092 0.000 0.952 192 Q CB 0.168 28.960 28.738 0.089 0.000 1.166 192 Q HN 1.751 nan 8.270 nan 0.000 0.381 193 G N 3.828 112.699 108.800 0.118 0.000 2.232 193 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.226 193 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.226 193 G C 0.428 175.377 174.900 0.082 0.000 0.996 193 G CA 0.226 45.392 45.100 0.109 0.000 0.626 193 G HN 0.751 nan 8.290 nan 0.000 0.509 194 D N 1.181 121.626 120.400 0.076 0.000 2.277 194 D HA 0.142 4.780 4.640 -0.002 0.000 0.208 194 D C 1.470 177.798 176.300 0.046 0.000 0.962 194 D CA 0.873 54.908 54.000 0.059 0.000 0.865 194 D CB -0.050 40.778 40.800 0.046 0.000 0.939 194 D HN 0.397 nan 8.370 nan 0.000 0.510 195 S N -0.495 115.243 115.700 0.062 0.000 2.571 195 S HA 0.228 4.697 4.470 -0.002 0.000 0.298 195 S C 1.590 176.157 174.600 -0.055 0.000 1.280 195 S CA 0.851 59.083 58.200 0.054 0.000 1.052 195 S CB 0.778 64.070 63.200 0.153 0.000 0.799 195 S HN 0.485 nan 8.310 nan 0.000 0.501 196 G N 1.946 110.710 108.800 -0.061 0.000 2.234 196 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.260 196 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.260 196 G C 0.441 175.348 174.900 0.011 0.000 0.987 196 G CA 0.106 45.160 45.100 -0.076 0.000 0.625 196 G HN 1.136 nan 8.290 nan 0.000 0.532 197 G N 0.278 109.108 108.800 0.050 0.000 2.588 197 G HA2 0.620 4.579 3.960 -0.002 0.000 0.281 197 G HA3 0.620 4.579 3.960 -0.002 0.000 0.281 197 G C -2.408 172.593 174.900 0.168 0.000 1.236 197 G CA -0.597 44.564 45.100 0.103 0.000 0.969 197 G HN 0.265 nan 8.290 nan 0.000 0.504 198 P HA 0.156 nan 4.420 nan 0.000 0.280 198 P C -0.772 176.691 177.300 0.272 0.000 1.244 198 P CA -0.077 63.163 63.100 0.233 0.000 0.784 198 P CB 0.892 32.753 31.700 0.269 0.000 0.913 199 H N 3.424 122.605 119.070 0.184 0.000 2.587 199 H HA 0.456 5.011 4.556 -0.002 0.000 0.325 199 H C -1.045 174.341 175.328 0.097 0.000 1.012 199 H CA -0.685 55.435 56.048 0.120 0.000 1.213 199 H CB 0.985 30.783 29.762 0.059 0.000 1.431 199 H HN 0.195 nan 8.280 nan 0.000 0.492 200 V N 2.735 122.597 119.914 -0.087 0.000 2.960 200 V HA 0.697 4.815 4.120 -0.002 0.000 0.315 200 V C -0.299 175.786 176.094 -0.013 0.000 1.087 200 V CA -0.751 61.553 62.300 0.006 0.000 0.982 200 V CB 1.917 33.689 31.823 -0.085 0.000 1.039 200 V HN 0.735 nan 8.190 nan 0.000 0.437 201 T N 2.370 116.995 114.554 0.118 0.000 2.848 201 T HA 0.530 4.878 4.350 -0.002 0.000 0.285 201 T C -0.464 174.294 174.700 0.097 0.000 0.995 201 T CA -0.470 61.700 62.100 0.117 0.000 0.970 201 T CB 1.526 70.504 68.868 0.184 0.000 0.976 201 T HN 0.935 nan 8.240 nan 0.000 0.441 202 R N 2.419 122.885 120.500 -0.058 0.000 2.308 202 R HA 0.555 4.893 4.340 -0.002 0.000 0.305 202 R C -1.478 174.838 176.300 0.028 0.000 1.053 202 R CA -0.460 55.445 56.100 -0.325 0.000 0.957 202 R CB 0.429 30.401 30.300 -0.546 0.000 1.022 202 R HN 0.564 nan 8.270 nan 0.000 0.461 203 F N 4.551 124.494 119.950 -0.011 0.000 2.579 203 F HA 0.273 4.799 4.527 -0.002 0.000 0.325 203 F C -0.569 175.295 175.800 0.106 0.000 1.162 203 F CA -0.716 57.342 58.000 0.096 0.000 0.946 203 F CB 1.126 40.267 39.000 0.234 0.000 1.211 203 F HN 0.677 nan 8.300 nan 0.000 0.447 204 K N 5.389 125.473 120.400 -0.528 0.000 3.278 204 K HA -0.252 4.066 4.320 -0.002 0.000 0.270 204 K C -0.380 176.159 176.600 -0.102 0.000 0.955 204 K CA 1.119 57.221 56.287 -0.308 0.000 0.723 204 K CB -1.088 31.235 32.500 -0.295 0.000 1.382 204 K HN 0.853 nan 8.250 nan 0.000 0.461 205 D N -1.593 118.734 120.400 -0.122 0.000 2.983 205 D HA -0.145 4.494 4.640 -0.002 0.000 0.225 205 D C -0.452 175.845 176.300 -0.006 0.000 1.174 205 D CA 2.013 55.981 54.000 -0.053 0.000 0.831 205 D CB -0.890 39.925 40.800 0.025 0.000 1.104 205 D HN 0.471 nan 8.370 nan 0.000 0.421 206 T N 0.157 114.672 114.554 -0.065 0.000 2.824 206 T HA 0.492 4.840 4.350 -0.002 0.000 0.282 206 T C -0.335 174.210 174.700 -0.258 0.000 0.993 206 T CA -0.485 61.572 62.100 -0.072 0.000 0.967 206 T CB 1.262 70.098 68.868 -0.052 0.000 0.960 206 T HN -0.119 nan 8.240 nan 0.000 0.441 207 Y N 1.896 122.000 120.300 -0.326 0.000 2.331 207 Y HA 0.596 5.145 4.550 -0.002 0.000 0.338 207 Y C -0.405 175.122 175.900 -0.621 0.000 0.992 207 Y CA -1.105 56.772 58.100 -0.371 0.000 1.121 207 Y CB 0.846 38.924 38.460 -0.638 0.000 1.184 207 Y HN 0.548 nan 8.280 nan 0.000 0.469 208 F N 1.664 121.580 119.950 -0.057 0.000 2.495 208 F HA 0.500 5.025 4.527 -0.003 0.000 0.327 208 F C -0.320 175.455 175.800 -0.043 0.000 1.103 208 F CA -1.366 56.616 58.000 -0.030 0.000 0.949 208 F CB 1.297 40.349 39.000 0.087 0.000 1.142 208 F HN 0.052 nan 8.300 nan 0.000 0.457 209 V N 2.221 122.208 119.914 0.120 0.000 2.485 209 V HA 0.084 4.203 4.120 -0.002 0.000 0.287 209 V C 0.681 176.903 176.094 0.214 0.000 1.022 209 V CA 0.658 63.032 62.300 0.123 0.000 1.067 209 V CB 0.360 32.250 31.823 0.112 0.000 0.967 209 V HN 1.049 nan 8.190 nan 0.000 0.479 210 T N 0.583 115.302 114.554 0.274 0.000 2.958 210 T HA 0.463 4.812 4.350 -0.002 0.000 0.256 210 T C 0.628 175.529 174.700 0.336 0.000 0.983 210 T CA 0.417 62.677 62.100 0.266 0.000 0.924 210 T CB 0.803 69.835 68.868 0.274 0.000 1.136 210 T HN 0.975 nan 8.240 nan 0.000 0.506 211 G N 0.547 109.598 108.800 0.417 0.000 2.660 211 G HA2 0.665 4.624 3.960 -0.002 0.000 0.290 211 G HA3 0.665 4.624 3.960 -0.002 0.000 0.290 211 G C -2.035 173.080 174.900 0.359 0.000 1.432 211 G CA -1.007 44.349 45.100 0.426 0.000 0.807 211 G HN 0.314 nan 8.290 nan 0.000 0.485 212 I N 0.679 121.429 120.570 0.302 0.000 2.436 212 I HA 0.290 4.458 4.170 -0.002 0.000 0.289 212 I C 0.134 176.358 176.117 0.179 0.000 1.010 212 I CA -1.073 60.362 61.300 0.224 0.000 1.098 212 I CB 2.238 40.314 38.000 0.127 0.000 1.266 212 I HN 0.166 nan 8.210 nan 0.000 0.434 213 V N 5.066 125.067 119.914 0.144 0.000 2.509 213 V HA -0.053 4.065 4.120 -0.002 0.000 0.297 213 V C 0.881 176.926 176.094 -0.081 0.000 1.014 213 V CA 0.848 63.072 62.300 -0.128 0.000 1.127 213 V CB 0.758 32.564 31.823 -0.028 0.000 0.925 213 V HN 0.994 nan 8.190 nan 0.000 0.480 214 S N 4.969 120.549 115.700 -0.200 0.000 3.249 214 S HA 0.345 4.814 4.470 -0.002 0.000 0.237 214 S C -0.090 174.697 174.600 0.313 0.000 1.007 214 S CA 0.059 58.351 58.200 0.153 0.000 0.811 214 S CB 0.564 63.868 63.200 0.173 0.000 0.832 214 S HN 0.892 nan 8.310 nan 0.000 0.573 215 W N -0.073 121.171 121.300 -0.092 0.000 2.937 215 W HA 0.629 5.292 4.660 0.006 0.000 0.360 215 W C -0.757 175.669 176.519 -0.156 0.000 1.215 215 W CA -0.603 56.673 57.345 -0.115 0.000 1.183 215 W CB 0.390 29.751 29.460 -0.164 0.000 1.458 215 W HN 0.520 nan 8.180 nan 0.000 0.574 216 G N 0.407 109.289 108.800 0.137 0.000 2.632 216 G HA2 0.444 4.403 3.960 -0.002 0.000 0.292 216 G HA3 0.444 4.403 3.960 -0.002 0.000 0.292 216 G C -1.681 173.328 174.900 0.182 0.000 1.465 216 G CA -0.865 44.231 45.100 -0.006 0.000 0.824 216 G HN 0.486 nan 8.290 nan 0.000 0.509 220 c N -0.117 118.498 118.600 0.026 0.000 2.431 220 c HA 0.757 5.326 4.570 -0.002 0.000 0.321 220 c C 1.062 175.160 174.090 0.013 0.000 1.202 220 c CA 0.576 56.915 56.329 0.016 0.000 1.398 220 c CB 0.174 42.699 42.510 0.025 0.000 2.047 220 c HN 2.508 nan 8.230 nan 0.000 0.465 221 A N 2.422 125.241 122.820 -0.001 0.000 2.860 221 A HA -0.216 4.103 4.320 -0.002 0.000 0.267 221 A C 1.179 178.752 177.584 -0.018 0.000 1.421 221 A CA 1.609 53.643 52.037 -0.006 0.000 0.831 221 A CB -1.582 17.425 19.000 0.012 0.000 1.041 221 A HN 0.947 nan 8.150 nan 0.000 0.623 222 R N -0.853 119.630 120.500 -0.028 0.000 0.578 222 R HA 0.355 4.694 4.340 -0.002 0.000 0.048 222 R C 2.029 178.286 176.300 -0.073 0.000 0.480 222 R CA 0.369 56.449 56.100 -0.033 0.000 2.166 222 R CB -0.678 29.612 30.300 -0.016 0.000 0.498 222 R HN 1.347 nan 8.270 nan 0.000 0.803 223 G N 1.650 110.348 108.800 -0.170 0.000 2.374 223 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.322 223 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.322 223 G C -0.113 174.608 174.900 -0.298 0.000 0.986 223 G CA 1.336 46.317 45.100 -0.199 0.000 0.712 223 G HN 0.181 nan 8.290 nan 0.000 0.525 224 K N -1.106 119.069 120.400 -0.374 0.000 2.385 224 K HA 0.622 4.941 4.320 -0.002 0.000 0.248 224 K C -0.933 175.361 176.600 -0.510 0.000 0.955 224 K CA -0.791 55.303 56.287 -0.321 0.000 0.816 224 K CB 1.764 34.204 32.500 -0.100 0.000 1.250 224 K HN 0.115 nan 8.250 nan 0.000 0.434 225 Y N -1.000 119.286 120.300 -0.024 0.000 2.621 225 Y HA 0.494 5.042 4.550 -0.003 0.000 0.334 225 Y C 1.077 176.912 175.900 -0.109 0.000 1.074 225 Y CA -0.892 57.187 58.100 -0.036 0.000 1.149 225 Y CB 1.313 39.760 38.460 -0.022 0.000 1.302 225 Y HN 0.697 nan 8.280 nan 0.000 0.501 226 G N 1.321 110.186 108.800 0.107 0.000 2.415 226 G HA2 0.506 4.465 3.960 -0.002 0.000 0.269 226 G HA3 0.506 4.465 3.960 -0.002 0.000 0.269 226 G C -0.988 173.765 174.900 -0.245 0.000 1.209 226 G CA -0.378 44.661 45.100 -0.101 0.000 0.835 226 G HN 0.319 nan 8.290 nan 0.000 0.534 227 I N 1.464 121.614 120.570 -0.701 0.000 2.378 227 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 227 I C -0.986 174.596 176.117 -0.892 0.000 0.992 227 I CA -1.374 59.418 61.300 -0.846 0.000 1.154 227 I CB 0.990 38.006 38.000 -1.639 0.000 1.315 227 I HN 0.343 nan 8.210 nan 0.000 0.448 228 Y N 2.642 122.524 120.300 -0.697 0.000 2.485 228 Y HA 0.392 4.942 4.550 -0.001 0.000 0.345 228 Y C 0.832 176.487 175.900 -0.409 0.000 0.998 228 Y CA -0.875 56.846 58.100 -0.633 0.000 1.059 228 Y CB 1.709 39.455 38.460 -1.190 0.000 1.234 228 Y HN 0.434 nan 8.280 nan 0.000 0.461 229 T N 2.927 117.497 114.554 0.026 0.000 2.888 229 T HA 0.039 4.388 4.350 -0.002 0.000 0.301 229 T C 0.032 174.917 174.700 0.309 0.000 1.001 229 T CA -0.396 61.800 62.100 0.161 0.000 1.147 229 T CB 0.153 69.102 68.868 0.135 0.000 0.931 229 T HN 0.369 nan 8.240 nan 0.000 0.541 230 K N 3.766 124.401 120.400 0.392 0.000 2.250 230 K HA 0.205 4.524 4.320 -0.002 0.000 0.285 230 K C 0.944 177.758 176.600 0.357 0.000 1.097 230 K CA -0.344 56.205 56.287 0.436 0.000 0.913 230 K CB 0.181 32.852 32.500 0.284 0.000 1.179 230 K HN 0.379 nan 8.250 nan 0.000 0.462 231 V N 3.069 123.189 119.914 0.344 0.000 2.490 231 V HA -0.253 3.865 4.120 -0.002 0.000 0.250 231 V C 2.249 178.486 176.094 0.238 0.000 1.061 231 V CA 2.351 64.852 62.300 0.334 0.000 1.064 231 V CB -0.694 31.294 31.823 0.276 0.000 0.670 231 V HN 0.928 nan 8.190 nan 0.000 0.461 232 T N -1.117 113.502 114.554 0.108 0.000 2.881 232 T HA -0.121 4.228 4.350 -0.002 0.000 0.270 232 T C 1.802 176.484 174.700 -0.031 0.000 1.068 232 T CA 1.293 63.408 62.100 0.025 0.000 1.131 232 T CB -0.405 68.430 68.868 -0.056 0.000 0.871 232 T HN 0.484 nan 8.240 nan 0.000 0.479 233 A N 0.201 122.944 122.820 -0.130 0.000 2.168 233 A HA 0.358 4.677 4.320 -0.002 0.000 0.215 233 A C 1.273 178.501 177.584 -0.592 0.000 1.152 233 A CA 0.346 52.125 52.037 -0.430 0.000 0.716 233 A CB -0.639 17.942 19.000 -0.698 0.000 0.794 233 A HN 0.563 nan 8.150 nan 0.000 0.465 234 F N -1.386 118.634 119.950 0.118 0.000 2.724 234 F HA 0.336 4.862 4.527 -0.003 0.000 0.310 234 F C 1.257 177.227 175.800 0.282 0.000 1.107 234 F CA -0.488 57.639 58.000 0.212 0.000 1.218 234 F CB -0.079 39.017 39.000 0.160 0.000 1.042 234 F HN 0.025 nan 8.300 nan 0.000 0.540 235 L N -0.037 121.364 121.223 0.298 0.000 2.046 235 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 235 L C 2.338 179.344 176.870 0.227 0.000 1.077 235 L CA 1.573 56.558 54.840 0.241 0.000 0.747 235 L CB -0.383 41.768 42.059 0.154 0.000 0.896 235 L HN 0.106 nan 8.230 nan 0.000 0.432 236 K N -1.121 119.410 120.400 0.218 0.000 2.057 236 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 236 K C 1.930 178.671 176.600 0.235 0.000 1.050 236 K CA 1.707 58.103 56.287 0.182 0.000 0.935 236 K CB -0.319 32.271 32.500 0.150 0.000 0.715 236 K HN 0.282 nan 8.250 nan 0.000 0.439 237 W N 1.967 123.373 121.300 0.177 0.000 2.335 237 W HA -0.193 4.466 4.660 -0.002 0.000 0.311 237 W C 1.615 178.215 176.519 0.136 0.000 1.213 237 W CA 1.474 58.937 57.345 0.196 0.000 1.274 237 W CB -0.186 29.501 29.460 0.377 0.000 1.148 237 W HN -0.070 nan 8.180 nan 0.000 0.498 238 I N 0.315 121.163 120.570 0.463 0.000 2.179 238 I HA -0.329 3.840 4.170 -0.002 0.000 0.242 238 I C 2.204 178.296 176.117 -0.041 0.000 1.088 238 I CA 2.065 63.493 61.300 0.213 0.000 1.357 238 I CB -0.780 37.399 38.000 0.299 0.000 1.051 238 I HN -0.052 nan 8.210 nan 0.000 0.409 239 D N 0.791 121.199 120.400 0.013 0.000 2.104 239 D HA -0.193 4.445 4.640 -0.002 0.000 0.194 239 D C 2.364 178.589 176.300 -0.124 0.000 0.994 239 D CA 1.525 55.498 54.000 -0.046 0.000 0.830 239 D CB 0.025 40.831 40.800 0.010 0.000 0.959 239 D HN 0.125 nan 8.370 nan 0.000 0.452 240 R N -0.185 120.238 120.500 -0.128 0.000 2.091 240 R HA -0.062 4.277 4.340 -0.002 0.000 0.238 240 R C 2.518 178.642 176.300 -0.294 0.000 1.136 240 R CA 1.350 57.340 56.100 -0.184 0.000 0.959 240 R CB -0.378 29.821 30.300 -0.169 0.000 0.856 240 R HN 0.094 nan 8.270 nan 0.000 0.437 241 S N 0.847 116.271 115.700 -0.460 0.000 2.400 241 S HA -0.102 4.367 4.470 -0.002 0.000 0.232 241 S C 1.844 176.200 174.600 -0.408 0.000 1.025 241 S CA 1.297 59.193 58.200 -0.507 0.000 0.993 241 S CB -0.042 62.716 63.200 -0.737 0.000 0.808 241 S HN 0.280 nan 8.310 nan 0.000 0.478 242 M N 0.966 120.261 119.600 -0.509 0.000 2.492 242 M HA 0.005 4.484 4.480 -0.002 0.000 0.262 242 M C 0.621 176.701 176.300 -0.368 0.000 1.090 242 M CA 0.764 55.551 55.300 -0.855 0.000 1.110 242 M CB -0.102 32.007 32.600 -0.818 0.000 1.407 242 M HN 0.161 nan 8.290 nan 0.000 0.470 243 K N 1.202 121.479 120.400 -0.206 0.000 2.457 243 K HA 0.642 4.961 4.320 -0.002 0.000 0.226 243 K C -0.256 176.301 176.600 -0.072 0.000 1.114 243 K CA 0.153 56.384 56.287 -0.093 0.000 1.089 243 K CB -0.052 32.404 32.500 -0.074 0.000 1.739 243 K HN 0.159 nan 8.250 nan 0.000 0.473 244 T N 0.000 114.532 114.554 -0.037 0.000 3.816 244 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 244 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 244 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658