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 3m36_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 EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDACQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXCARGKY 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 0.000 176.072 176.117 -0.076 0.000 1.063 16 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 5.401 125.279 119.914 -0.061 0.000 2.407 17 V HA 0.802 4.926 4.120 0.007 0.000 0.278 17 V C 0.991 177.055 176.094 -0.050 0.000 1.037 17 V CA 0.967 63.215 62.300 -0.088 0.000 0.900 17 V CB 0.730 32.529 31.823 -0.039 0.000 0.983 17 V HN 1.176 nan 8.190 nan 0.000 0.459 18 G N 4.111 112.875 108.800 -0.060 0.000 2.525 18 G HA2 0.309 4.273 3.960 0.007 0.000 0.248 18 G HA3 0.309 4.273 3.960 0.007 0.000 0.248 18 G C 0.590 175.471 174.900 -0.032 0.000 1.238 18 G CA -0.303 44.781 45.100 -0.026 0.000 0.926 18 G HN 2.367 nan 8.290 nan 0.000 0.574 19 G N -1.289 107.500 108.800 -0.018 0.000 2.697 19 G HA2 0.375 4.339 3.960 0.007 0.000 0.240 19 G HA3 0.375 4.339 3.960 0.007 0.000 0.240 19 G C 0.012 174.894 174.900 -0.030 0.000 1.346 19 G CA 1.417 46.504 45.100 -0.022 0.000 0.887 19 G HN 2.487 nan 8.290 nan 0.000 0.569 20 Q N -1.074 118.703 119.800 -0.038 0.000 2.458 20 Q HA 0.748 5.092 4.340 0.007 0.000 0.282 20 Q C -0.177 175.783 176.000 -0.066 0.000 1.106 20 Q CA -0.691 55.086 55.803 -0.043 0.000 0.814 20 Q CB 1.895 30.614 28.738 -0.032 0.000 1.425 20 Q HN 0.776 nan 8.270 nan 0.000 0.437 21 E N 0.334 120.493 120.200 -0.068 0.000 2.384 21 E HA 0.124 4.478 4.350 0.007 0.000 0.266 21 E C -0.939 175.601 176.600 -0.100 0.000 1.012 21 E CA -0.522 55.824 56.400 -0.090 0.000 0.901 21 E CB 0.685 30.344 29.700 -0.069 0.000 0.967 21 E HN 0.603 nan 8.360 nan 0.000 0.435 22 C N 6.435 125.652 119.300 -0.139 0.000 2.619 22 C HA 0.147 4.611 4.460 0.007 0.000 0.389 22 C C 0.490 175.405 174.990 -0.125 0.000 1.314 22 C CA -0.715 58.215 59.018 -0.148 0.000 1.678 22 C CB -0.967 26.652 27.740 -0.202 0.000 2.398 22 C HN 0.556 nan 8.230 nan 0.000 0.582 23 K N 1.818 122.156 120.400 -0.104 0.000 2.118 23 K HA 0.133 4.457 4.320 0.007 0.000 0.240 23 K C 0.119 176.659 176.600 -0.100 0.000 1.035 23 K CA -0.391 55.845 56.287 -0.084 0.000 0.899 23 K CB 0.293 32.755 32.500 -0.063 0.000 1.085 23 K HN 0.587 nan 8.250 nan 0.000 0.498 24 D N 0.101 120.455 120.400 -0.078 0.000 2.502 24 D HA 0.083 4.727 4.640 0.007 0.000 0.249 24 D C 0.944 177.181 176.300 -0.105 0.000 1.188 24 D CA 1.872 55.824 54.000 -0.081 0.000 0.890 24 D CB -0.182 40.585 40.800 -0.054 0.000 1.140 24 D HN 0.646 nan 8.370 nan 0.000 0.505 25 G N 3.487 112.203 108.800 -0.141 0.000 2.184 25 G HA2 -0.347 3.617 3.960 0.007 0.000 0.264 25 G HA3 -0.347 3.617 3.960 0.007 0.000 0.264 25 G C 0.977 175.714 174.900 -0.270 0.000 0.975 25 G CA 0.541 45.531 45.100 -0.185 0.000 0.642 25 G HN 0.606 nan 8.290 nan 0.000 0.536 26 E N -1.083 118.954 120.200 -0.270 0.000 2.299 26 E HA 0.104 4.458 4.350 0.007 0.000 0.193 26 E C 0.764 177.036 176.600 -0.546 0.000 0.998 26 E CA 1.059 57.269 56.400 -0.317 0.000 0.851 26 E CB 0.156 29.737 29.700 -0.198 0.000 0.795 26 E HN 0.532 nan 8.360 nan 0.000 0.492 27 C N 1.738 120.665 119.300 -0.623 0.000 3.465 27 C HA 0.212 4.676 4.460 0.007 0.000 0.193 27 C C -1.451 172.953 174.990 -0.976 0.000 1.515 27 C CA -1.101 57.376 59.018 -0.901 0.000 1.340 27 C CB 0.226 27.694 27.740 -0.453 0.000 1.928 27 C HN 0.280 nan 8.230 nan 0.000 0.510 28 P HA -0.093 nan 4.420 nan 0.000 0.226 28 P C 0.767 177.814 177.300 -0.422 0.000 1.153 28 P CA 1.311 64.021 63.100 -0.651 0.000 0.777 28 P CB 0.023 31.408 31.700 -0.525 0.000 0.794 29 W N -0.220 121.040 121.300 -0.067 0.000 3.256 29 W HA 0.419 5.084 4.660 0.009 0.000 0.269 29 W C 0.601 177.127 176.519 0.012 0.000 1.310 29 W CA -0.757 56.568 57.345 -0.033 0.000 1.673 29 W CB -1.484 27.949 29.460 -0.044 0.000 1.115 29 W HN -0.103 nan 8.180 nan 0.000 0.686 30 Q N 2.559 122.369 119.800 0.016 0.000 2.314 30 Q HA 0.528 4.872 4.340 0.007 0.000 0.258 30 Q C -0.496 175.577 176.000 0.121 0.000 0.954 30 Q CA 0.123 55.989 55.803 0.105 0.000 0.890 30 Q CB 1.167 29.926 28.738 0.035 0.000 1.210 30 Q HN 0.230 nan 8.270 nan 0.000 0.410 31 A N 3.798 126.701 122.820 0.138 0.000 2.413 31 A HA 0.754 5.078 4.320 0.007 0.000 0.307 31 A C -1.877 175.749 177.584 0.070 0.000 1.087 31 A CA -0.742 51.357 52.037 0.103 0.000 0.750 31 A CB 1.402 20.461 19.000 0.099 0.000 1.296 31 A HN 0.694 nan 8.150 nan 0.000 0.423 32 L N 1.891 123.112 121.223 -0.002 0.000 2.356 32 L HA 0.578 4.922 4.340 0.007 0.000 0.277 32 L C -1.184 175.581 176.870 -0.176 0.000 0.996 32 L CA -0.303 54.462 54.840 -0.125 0.000 0.822 32 L CB 1.406 43.299 42.059 -0.277 0.000 1.256 32 L HN 0.627 nan 8.230 nan 0.000 0.413 33 L N 6.607 127.617 121.223 -0.355 0.000 2.281 33 L HA 0.456 4.800 4.340 0.007 0.000 0.285 33 L C -0.092 176.476 176.870 -0.504 0.000 1.074 33 L CA -0.435 54.132 54.840 -0.455 0.000 0.817 33 L CB 0.698 42.190 42.059 -0.945 0.000 1.168 33 L HN 0.622 nan 8.230 nan 0.000 0.434 34 I N 0.390 120.954 120.570 -0.010 0.000 2.493 34 I HA 0.495 4.669 4.170 0.007 0.000 0.298 34 I C -0.206 176.174 176.117 0.439 0.000 0.998 34 I CA -0.915 60.484 61.300 0.166 0.000 1.137 34 I CB 1.725 39.764 38.000 0.065 0.000 1.310 34 I HN 0.523 nan 8.210 nan 0.000 0.445 35 N N 3.768 122.734 118.700 0.443 0.000 2.443 35 N HA 0.159 4.903 4.740 0.007 0.000 0.294 35 N C 0.581 176.182 175.510 0.151 0.000 1.289 35 N CA -0.371 52.846 53.050 0.280 0.000 0.966 35 N CB 0.180 38.721 38.487 0.090 0.000 1.122 35 N HN 0.593 nan 8.380 nan 0.000 0.569 36 E N -0.052 120.200 120.200 0.087 0.000 2.130 36 E HA -0.206 4.148 4.350 0.007 0.000 0.196 36 E C 0.776 177.403 176.600 0.044 0.000 0.998 36 E CA 1.388 57.820 56.400 0.053 0.000 0.806 36 E CB -0.286 29.431 29.700 0.028 0.000 0.738 36 E HN 0.697 nan 8.360 nan 0.000 0.459 37 E N 0.535 120.762 120.200 0.045 0.000 2.502 37 E HA -0.011 4.343 4.350 0.007 0.000 0.194 37 E C 0.155 176.779 176.600 0.040 0.000 1.062 37 E CA -0.240 56.182 56.400 0.036 0.000 0.867 37 E CB -0.050 29.669 29.700 0.032 0.000 0.888 37 E HN 0.128 nan 8.360 nan 0.000 0.510 38 N N 1.801 120.534 118.700 0.056 0.000 2.776 38 N HA -0.161 4.583 4.740 0.007 0.000 0.249 38 N C -1.083 174.447 175.510 0.033 0.000 1.111 38 N CA 1.178 54.255 53.050 0.043 0.000 0.711 38 N CB -0.871 37.627 38.487 0.019 0.000 1.065 38 N HN 0.541 nan 8.380 nan 0.000 0.556 39 E N -1.052 119.188 120.200 0.066 0.000 2.212 39 E HA 0.646 5.000 4.350 0.007 0.000 0.268 39 E C 0.539 177.190 176.600 0.085 0.000 0.902 39 E CA -0.805 55.624 56.400 0.049 0.000 0.779 39 E CB 1.388 31.124 29.700 0.060 0.000 1.172 39 E HN 0.149 nan 8.360 nan 0.000 0.409 40 G N 1.506 110.291 108.800 -0.025 0.000 2.442 40 G HA2 0.301 4.265 3.960 0.007 0.000 0.249 40 G HA3 0.301 4.265 3.960 0.007 0.000 0.249 40 G C -0.164 174.760 174.900 0.040 0.000 1.263 40 G CA -0.560 44.481 45.100 -0.099 0.000 0.846 40 G HN 0.662 nan 8.290 nan 0.000 0.555 41 F N -1.195 118.729 119.950 -0.043 0.000 2.834 41 F HA 0.549 5.079 4.527 0.005 0.000 0.332 41 F C 0.323 176.103 175.800 -0.033 0.000 1.056 41 F CA -1.219 56.764 58.000 -0.029 0.000 1.178 41 F CB 0.231 39.207 39.000 -0.039 0.000 1.037 41 F HN 0.499 nan 8.300 nan 0.000 0.580 42 C N 0.614 119.574 119.300 -0.566 0.000 3.311 42 C HA 0.795 5.259 4.460 0.007 0.000 0.325 42 C C 0.614 175.417 174.990 -0.311 0.000 1.352 42 C CA -0.557 58.252 59.018 -0.349 0.000 1.308 42 C CB 1.192 28.719 27.740 -0.355 0.000 1.619 42 C HN 0.689 nan 8.230 nan 0.000 0.469 43 G N -0.178 108.546 108.800 -0.127 0.000 2.613 43 G HA2 0.841 4.805 3.960 0.007 0.000 0.303 43 G HA3 0.841 4.805 3.960 0.007 0.000 0.303 43 G C -0.395 174.487 174.900 -0.029 0.000 1.312 43 G CA 0.097 45.177 45.100 -0.033 0.000 1.036 43 G HN 1.402 nan 8.290 nan 0.000 0.513 44 G N -2.117 106.711 108.800 0.047 0.000 2.576 44 G HA2 0.550 4.514 3.960 0.007 0.000 0.290 44 G HA3 0.550 4.514 3.960 0.007 0.000 0.290 44 G C -1.322 173.661 174.900 0.137 0.000 1.442 44 G CA -0.388 44.758 45.100 0.077 0.000 0.792 44 G HN 0.684 nan 8.290 nan 0.000 0.491 45 T N 0.865 115.515 114.554 0.160 0.000 2.841 45 T HA 0.515 4.869 4.350 0.007 0.000 0.283 45 T C 0.165 174.982 174.700 0.195 0.000 1.000 45 T CA -0.252 61.968 62.100 0.201 0.000 0.977 45 T CB 1.408 70.390 68.868 0.190 0.000 0.979 45 T HN 0.431 nan 8.240 nan 0.000 0.446 46 I N 3.685 124.386 120.570 0.218 0.000 2.452 46 I HA 0.144 4.318 4.170 0.007 0.000 0.287 46 I C 0.943 177.174 176.117 0.191 0.000 1.079 46 I CA -0.049 61.373 61.300 0.204 0.000 1.387 46 I CB 0.701 38.825 38.000 0.208 0.000 1.404 46 I HN 0.585 nan 8.210 nan 0.000 0.522 47 L N 5.031 126.378 121.223 0.207 0.000 2.470 47 L HA 0.180 4.524 4.340 0.007 0.000 0.219 47 L C 0.697 177.693 176.870 0.210 0.000 1.071 47 L CA 0.256 55.208 54.840 0.187 0.000 0.850 47 L CB -0.009 42.172 42.059 0.202 0.000 1.040 47 L HN 0.797 nan 8.230 nan 0.000 0.475 48 S N -2.129 113.746 115.700 0.291 0.000 2.655 48 S HA 0.077 4.551 4.470 0.007 0.000 0.266 48 S C 0.366 175.172 174.600 0.344 0.000 1.149 48 S CA -0.397 58.019 58.200 0.359 0.000 0.818 48 S CB 1.121 64.540 63.200 0.364 0.000 1.130 48 S HN 0.252 nan 8.310 nan 0.000 0.476 49 E N 0.041 120.370 120.200 0.216 0.000 2.267 49 E HA -0.122 4.232 4.350 0.007 0.000 0.197 49 E C 0.441 176.774 176.600 -0.447 0.000 0.998 49 E CA 1.343 57.572 56.400 -0.285 0.000 0.830 49 E CB -0.436 28.903 29.700 -0.602 0.000 0.751 49 E HN 0.581 nan 8.360 nan 0.000 0.491 50 F N -0.743 119.164 119.950 -0.072 0.000 2.724 50 F HA 0.290 4.821 4.527 0.007 0.000 0.306 50 F C -0.003 175.512 175.800 -0.475 0.000 1.100 50 F CA -0.210 57.607 58.000 -0.305 0.000 1.255 50 F CB 0.589 39.329 39.000 -0.434 0.000 1.072 50 F HN -0.138 nan 8.300 nan 0.000 0.589 51 Y N 0.561 120.979 120.300 0.196 0.000 2.409 51 Y HA 0.573 5.127 4.550 0.007 0.000 0.343 51 Y C -0.158 175.822 175.900 0.132 0.000 0.973 51 Y CA -1.493 56.699 58.100 0.152 0.000 1.064 51 Y CB 1.485 40.030 38.460 0.142 0.000 1.207 51 Y HN -0.353 nan 8.280 nan 0.000 0.452 52 I N 4.203 124.945 120.570 0.287 0.000 2.509 52 I HA 0.296 4.470 4.170 0.007 0.000 0.293 52 I C -0.901 175.353 176.117 0.228 0.000 1.020 52 I CA -0.930 60.501 61.300 0.219 0.000 1.088 52 I CB 1.717 39.819 38.000 0.169 0.000 1.267 52 I HN 0.436 nan 8.210 nan 0.000 0.430 53 L N 5.490 126.832 121.223 0.198 0.000 2.309 53 L HA 0.742 5.086 4.340 0.007 0.000 0.282 53 L C -0.002 176.952 176.870 0.139 0.000 1.036 53 L CA 0.705 55.657 54.840 0.187 0.000 0.806 53 L CB 1.610 43.781 42.059 0.186 0.000 1.220 53 L HN 0.822 nan 8.230 nan 0.000 0.429 54 T N 2.780 117.399 114.554 0.109 0.000 2.648 54 T HA 0.798 5.152 4.350 0.007 0.000 0.304 54 T C -1.569 173.121 174.700 -0.017 0.000 1.312 54 T CA -0.032 62.091 62.100 0.038 0.000 1.023 54 T CB 0.943 69.812 68.868 0.002 0.000 1.612 54 T HN 0.879 nan 8.240 nan 0.000 0.487 55 A N 0.502 123.260 122.820 -0.102 0.000 2.301 55 A HA 0.770 5.094 4.320 0.007 0.000 0.312 55 A C 1.395 178.808 177.584 -0.285 0.000 1.182 55 A CA 0.228 52.156 52.037 -0.181 0.000 0.826 55 A CB 0.617 19.501 19.000 -0.193 0.000 1.134 55 A HN 1.211 nan 8.150 nan 0.000 0.501 56 A N 1.393 123.986 122.820 -0.379 0.000 1.908 56 A HA -0.182 4.142 4.320 0.007 0.000 0.218 56 A C 1.808 179.117 177.584 -0.459 0.000 1.181 56 A CA 1.885 53.653 52.037 -0.447 0.000 0.627 56 A CB -1.048 17.533 19.000 -0.697 0.000 0.818 56 A HN 1.126 nan 8.150 nan 0.000 0.445 57 H N -1.596 116.991 119.070 -0.804 0.000 2.545 57 H HA -0.058 4.502 4.556 0.006 0.000 0.282 57 H C 1.697 177.003 175.328 -0.035 0.000 1.020 57 H CA 1.355 57.139 56.048 -0.439 0.000 1.243 57 H CB -0.786 28.692 29.762 -0.474 0.000 1.377 57 H HN 0.423 nan 8.280 nan 0.000 0.581 58 C N 0.910 119.925 119.300 -0.474 0.000 2.468 58 C HA 0.101 4.565 4.460 0.007 0.000 0.277 58 C C 2.955 177.913 174.990 -0.053 0.000 1.400 58 C CA -0.031 58.836 59.018 -0.251 0.000 1.770 58 C CB -0.786 26.780 27.740 -0.290 0.000 1.905 58 C HN 0.506 nan 8.230 nan 0.000 0.519 59 L N -1.007 120.200 121.223 -0.026 0.000 2.217 59 L HA -0.073 4.271 4.340 0.007 0.000 0.211 59 L C 1.264 178.154 176.870 0.034 0.000 1.107 59 L CA 1.089 55.929 54.840 0.001 0.000 0.783 59 L CB -0.704 41.374 42.059 0.031 0.000 0.919 59 L HN 0.307 nan 8.230 nan 0.000 0.442 60 Y N 1.495 121.788 120.300 -0.011 0.000 2.769 60 Y HA 0.177 4.730 4.550 0.006 0.000 0.368 60 Y C 1.349 177.235 175.900 -0.022 0.000 1.130 60 Y CA -0.349 57.766 58.100 0.025 0.000 1.435 60 Y CB -1.768 36.736 38.460 0.073 0.000 1.474 60 Y HN 0.159 nan 8.280 nan 0.000 0.464 61 A N 0.375 122.989 122.820 -0.343 0.000 1.596 61 A HA -0.336 3.988 4.320 0.007 0.000 0.331 61 A C 1.694 179.275 177.584 -0.005 0.000 0.991 61 A CA 0.886 52.750 52.037 -0.287 0.000 1.487 61 A CB -0.485 18.107 19.000 -0.680 0.000 0.709 61 A HN 0.644 nan 8.150 nan 0.000 0.181 62 K N 1.634 122.041 120.400 0.012 0.000 2.032 62 K HA -0.113 4.211 4.320 0.007 0.000 0.209 62 K C 1.082 177.736 176.600 0.091 0.000 1.048 62 K CA 2.190 58.505 56.287 0.047 0.000 0.927 62 K CB 0.052 32.560 32.500 0.013 0.000 0.712 62 K HN 0.786 nan 8.250 nan 0.000 0.441 63 R N -0.208 120.343 120.500 0.085 0.000 2.513 63 R HA 0.333 4.677 4.340 0.007 0.000 0.301 63 R C -1.432 174.953 176.300 0.142 0.000 0.968 63 R CA -0.755 55.363 56.100 0.030 0.000 0.872 63 R CB 0.675 30.967 30.300 -0.014 0.000 1.177 63 R HN 0.116 nan 8.270 nan 0.000 0.444 64 F N 0.738 120.736 119.950 0.080 0.000 2.629 64 F HA 0.656 5.187 4.527 0.006 0.000 0.316 64 F C -1.193 174.678 175.800 0.119 0.000 1.081 64 F CA -1.130 56.964 58.000 0.155 0.000 0.954 64 F CB 1.439 40.643 39.000 0.341 0.000 1.337 64 F HN 0.251 nan 8.300 nan 0.000 0.474 65 K N 0.722 121.303 120.400 0.302 0.000 2.346 65 K HA 0.835 5.159 4.320 0.007 0.000 0.238 65 K C -1.706 175.040 176.600 0.243 0.000 1.039 65 K CA -1.312 55.074 56.287 0.165 0.000 0.861 65 K CB 2.675 35.227 32.500 0.087 0.000 1.278 65 K HN 0.509 nan 8.250 nan 0.000 0.460 66 V N 1.388 121.403 119.914 0.169 0.000 2.540 66 V HA 0.426 4.550 4.120 0.007 0.000 0.302 66 V C -0.606 175.557 176.094 0.116 0.000 1.035 66 V CA -0.847 61.539 62.300 0.144 0.000 0.873 66 V CB 1.529 33.447 31.823 0.159 0.000 0.992 66 V HN 0.609 nan 8.190 nan 0.000 0.428 67 R N 3.447 123.982 120.500 0.058 0.000 2.445 67 R HA 0.812 5.156 4.340 0.007 0.000 0.308 67 R C -1.002 175.333 176.300 0.058 0.000 0.961 67 R CA -0.376 55.751 56.100 0.045 0.000 0.862 67 R CB 1.938 32.221 30.300 -0.028 0.000 1.144 67 R HN 0.697 nan 8.270 nan 0.000 0.447 68 V N 0.807 120.779 119.914 0.096 0.000 3.046 68 V HA 0.799 4.923 4.120 0.007 0.000 0.316 68 V C 0.674 176.811 176.094 0.072 0.000 1.104 68 V CA 0.138 62.493 62.300 0.092 0.000 1.006 68 V CB 1.516 33.406 31.823 0.113 0.000 1.058 68 V HN 0.958 nan 8.190 nan 0.000 0.440 69 G N 1.124 109.959 108.800 0.058 0.000 2.184 69 G HA2 -0.228 3.736 3.960 0.007 0.000 0.264 69 G HA3 -0.228 3.736 3.960 0.007 0.000 0.264 69 G C -0.040 174.885 174.900 0.043 0.000 0.975 69 G CA 0.593 45.716 45.100 0.037 0.000 0.642 69 G HN 1.184 nan 8.290 nan 0.000 0.536 70 D N -0.771 119.673 120.400 0.074 0.000 2.253 70 D HA 0.694 5.338 4.640 0.007 0.000 0.249 70 D C 1.453 177.898 176.300 0.240 0.000 1.049 70 D CA -0.648 53.416 54.000 0.106 0.000 0.929 70 D CB 0.580 41.398 40.800 0.029 0.000 1.176 70 D HN 0.228 nan 8.370 nan 0.000 0.437 71 R N 1.069 121.703 120.500 0.223 0.000 2.676 71 R HA 0.134 4.478 4.340 0.007 0.000 0.241 71 R C -0.216 176.228 176.300 0.241 0.000 0.964 71 R CA -0.300 55.919 56.100 0.198 0.000 1.054 71 R CB 0.481 30.802 30.300 0.035 0.000 1.603 71 R HN 0.237 nan 8.270 nan 0.000 0.577 72 N N 1.062 119.883 118.700 0.202 0.000 2.577 72 N HA 0.013 4.757 4.740 0.007 0.000 0.275 72 N C 0.417 175.990 175.510 0.106 0.000 1.091 72 N CA 0.010 53.153 53.050 0.154 0.000 0.843 72 N CB 1.652 40.183 38.487 0.074 0.000 1.295 72 N HN 0.033 nan 8.380 nan 0.000 0.530 73 T N -0.148 114.467 114.554 0.103 0.000 2.946 73 T HA -0.073 4.281 4.350 0.007 0.000 0.271 73 T C 0.980 175.681 174.700 0.002 0.000 1.104 73 T CA 1.159 63.251 62.100 -0.013 0.000 1.114 73 T CB 0.143 68.971 68.868 -0.068 0.000 0.867 73 T HN 0.508 nan 8.240 nan 0.000 0.513 74 E N 1.658 121.874 120.200 0.027 0.000 2.013 74 E HA -0.006 4.348 4.350 0.007 0.000 0.194 74 E C 0.999 177.606 176.600 0.012 0.000 0.973 74 E CA 0.257 56.668 56.400 0.018 0.000 0.842 74 E CB -0.111 29.604 29.700 0.025 0.000 0.801 74 E HN 0.768 nan 8.360 nan 0.000 0.476 75 Q N 1.507 121.316 119.800 0.015 0.000 2.349 75 Q HA -0.006 4.338 4.340 0.007 0.000 0.287 75 Q C 0.088 176.092 176.000 0.006 0.000 1.044 75 Q CA 0.116 55.924 55.803 0.010 0.000 0.918 75 Q CB 0.409 29.154 28.738 0.011 0.000 1.242 75 Q HN 0.123 nan 8.270 nan 0.000 0.405 76 E N 2.216 122.416 120.200 0.002 0.000 2.438 76 E HA -0.086 4.268 4.350 0.007 0.000 0.192 76 E C 0.220 176.820 176.600 -0.001 0.000 1.110 76 E CA 0.351 56.750 56.400 -0.003 0.000 0.893 76 E CB -0.200 29.496 29.700 -0.006 0.000 0.990 76 E HN 0.757 nan 8.360 nan 0.000 0.490 77 E N -0.197 120.005 120.200 0.003 0.000 3.395 77 E HA -0.368 3.986 4.350 0.007 0.000 0.197 77 E C 1.361 177.961 176.600 -0.000 0.000 1.055 77 E CA 2.368 58.770 56.400 0.003 0.000 1.919 77 E CB -0.964 28.741 29.700 0.008 0.000 1.792 77 E HN 0.475 nan 8.360 nan 0.000 0.325 78 G N -2.307 106.492 108.800 -0.001 0.000 3.033 78 G HA2 -0.070 3.894 3.960 0.007 0.000 0.208 78 G HA3 -0.070 3.894 3.960 0.007 0.000 0.208 78 G C 0.636 175.535 174.900 -0.002 0.000 1.006 78 G CA 0.354 45.452 45.100 -0.004 0.000 0.808 78 G HN 0.731 nan 8.290 nan 0.000 0.499 79 G N 0.278 109.079 108.800 0.001 0.000 3.126 79 G HA2 0.469 4.433 3.960 0.007 0.000 0.224 79 G HA3 0.469 4.433 3.960 0.007 0.000 0.224 79 G C 0.364 175.271 174.900 0.012 0.000 1.142 79 G CA 0.352 45.456 45.100 0.005 0.000 0.759 79 G HN 0.417 nan 8.290 nan 0.000 0.550 80 E N 0.183 120.388 120.200 0.008 0.000 2.392 80 E HA 0.617 4.971 4.350 0.007 0.000 0.256 80 E C 0.101 176.705 176.600 0.005 0.000 1.145 80 E CA 0.342 56.748 56.400 0.010 0.000 0.929 80 E CB 1.274 30.973 29.700 -0.002 0.000 0.998 80 E HN 0.233 nan 8.360 nan 0.000 0.442 81 A N 0.513 123.342 122.820 0.015 0.000 2.512 81 A HA 0.495 4.819 4.320 0.007 0.000 0.294 81 A C -1.097 176.484 177.584 -0.005 0.000 1.054 81 A CA -0.831 51.199 52.037 -0.012 0.000 0.756 81 A CB 0.743 19.763 19.000 0.033 0.000 1.293 81 A HN 0.477 nan 8.150 nan 0.000 0.395 82 V N 0.475 120.325 119.914 -0.106 0.000 2.532 82 V HA 0.775 4.899 4.120 0.007 0.000 0.295 82 V C -0.370 175.576 176.094 -0.247 0.000 1.041 82 V CA -0.429 61.825 62.300 -0.078 0.000 0.926 82 V CB 1.328 33.117 31.823 -0.057 0.000 0.992 82 V HN 0.837 nan 8.190 nan 0.000 0.457 83 H N 2.190 121.258 119.070 -0.003 0.000 2.667 83 H HA 0.486 5.046 4.556 0.006 0.000 0.353 83 H C -0.707 174.617 175.328 -0.006 0.000 1.072 83 H CA -0.491 55.551 56.048 -0.009 0.000 1.214 83 H CB 2.328 32.085 29.762 -0.009 0.000 1.600 83 H HN 0.823 nan 8.280 nan 0.000 0.527 84 E N 1.642 121.882 120.200 0.067 0.000 2.349 84 E HA 0.224 4.578 4.350 0.007 0.000 0.265 84 E C -0.275 176.331 176.600 0.010 0.000 1.064 84 E CA -0.672 55.734 56.400 0.010 0.000 0.886 84 E CB 1.761 31.449 29.700 -0.020 0.000 1.036 84 E HN 0.162 nan 8.360 nan 0.000 0.413 85 V N 2.592 122.464 119.914 -0.069 0.000 2.465 85 V HA -0.001 4.122 4.120 0.007 0.000 0.279 85 V C 1.170 177.219 176.094 -0.076 0.000 1.045 85 V CA 0.185 62.438 62.300 -0.079 0.000 0.938 85 V CB 1.237 32.942 31.823 -0.198 0.000 0.986 85 V HN 0.810 nan 8.190 nan 0.000 0.467 86 E N 3.704 123.876 120.200 -0.045 0.000 2.102 86 E HA 0.087 4.441 4.350 0.007 0.000 0.190 86 E C 0.212 176.783 176.600 -0.048 0.000 0.971 86 E CA 0.642 57.012 56.400 -0.049 0.000 0.821 86 E CB 0.905 30.572 29.700 -0.055 0.000 0.777 86 E HN 0.467 nan 8.360 nan 0.000 0.460 87 V N 0.871 120.767 119.914 -0.030 0.000 2.851 87 V HA 0.336 4.460 4.120 0.007 0.000 0.307 87 V C -1.385 174.731 176.094 0.037 0.000 1.129 87 V CA -0.831 61.466 62.300 -0.006 0.000 0.932 87 V CB 2.091 33.915 31.823 0.001 0.000 1.024 87 V HN -0.093 nan 8.190 nan 0.000 0.426 88 V N 7.784 127.727 119.914 0.048 0.000 2.370 88 V HA 0.530 4.654 4.120 0.007 0.000 0.279 88 V C -0.012 176.151 176.094 0.116 0.000 1.029 88 V CA -0.272 62.094 62.300 0.111 0.000 0.870 88 V CB 1.435 33.333 31.823 0.125 0.000 0.984 88 V HN 0.696 nan 8.190 nan 0.000 0.451 89 I N 5.446 126.111 120.570 0.157 0.000 2.428 89 I HA 0.404 4.578 4.170 0.007 0.000 0.279 89 I C 0.084 176.390 176.117 0.316 0.000 1.040 89 I CA -0.296 61.102 61.300 0.162 0.000 1.171 89 I CB 0.888 38.919 38.000 0.053 0.000 1.312 89 I HN 0.541 nan 8.210 nan 0.000 0.470 90 K N 5.330 125.894 120.400 0.274 0.000 2.156 90 K HA 0.269 4.593 4.320 0.007 0.000 0.271 90 K C -0.146 176.667 176.600 0.356 0.000 0.995 90 K CA -0.618 55.836 56.287 0.278 0.000 0.890 90 K CB 0.994 33.590 32.500 0.160 0.000 1.073 90 K HN 0.451 nan 8.250 nan 0.000 0.454 91 H N 4.593 123.763 119.070 0.167 0.000 2.975 91 H HA -0.039 4.521 4.556 0.006 0.000 0.303 91 H C 0.808 176.195 175.328 0.100 0.000 1.023 91 H CA 0.614 56.684 56.048 0.036 0.000 1.473 91 H CB 0.852 30.333 29.762 -0.469 0.000 1.498 91 H HN 0.810 nan 8.280 nan 0.000 0.549 92 N N 5.231 124.037 118.700 0.177 0.000 2.289 92 N HA -0.142 4.602 4.740 0.007 0.000 0.184 92 N C 0.830 176.430 175.510 0.150 0.000 1.016 92 N CA 0.618 53.763 53.050 0.158 0.000 0.872 92 N CB 0.078 38.610 38.487 0.075 0.000 0.973 92 N HN 0.476 nan 8.380 nan 0.000 0.433 93 R N -0.132 120.462 120.500 0.156 0.000 2.313 93 R HA 0.086 4.430 4.340 0.007 0.000 0.199 93 R C 0.006 176.319 176.300 0.022 0.000 0.958 93 R CA -0.334 55.671 56.100 -0.159 0.000 1.047 93 R CB -0.794 28.927 30.300 -0.965 0.000 0.955 93 R HN 0.256 nan 8.270 nan 0.000 0.481 94 F N 2.327 122.318 119.950 0.068 0.000 2.429 94 F HA 0.133 4.664 4.527 0.007 0.000 0.348 94 F C 0.322 176.153 175.800 0.052 0.000 1.109 94 F CA -0.122 57.935 58.000 0.096 0.000 1.232 94 F CB 0.866 39.911 39.000 0.074 0.000 1.157 94 F HN -0.073 nan 8.300 nan 0.000 0.564 95 T N 2.293 116.085 114.554 -1.270 0.000 2.993 95 T HA 0.321 4.675 4.350 0.007 0.000 0.312 95 T C 0.152 174.129 174.700 -1.205 0.000 1.115 95 T CA -1.031 60.490 62.100 -0.966 0.000 1.027 95 T CB 1.728 70.368 68.868 -0.380 0.000 1.116 95 T HN 0.706 nan 8.240 nan 0.000 0.464 96 K N 0.915 120.813 120.400 -0.837 0.000 2.280 96 K HA -0.073 4.251 4.320 0.007 0.000 0.202 96 K C 1.413 177.886 176.600 -0.211 0.000 1.047 96 K CA 1.245 57.243 56.287 -0.481 0.000 0.942 96 K CB -0.024 32.312 32.500 -0.273 0.000 0.739 96 K HN 0.592 nan 8.250 nan 0.000 0.457 97 E N -0.137 119.916 120.200 -0.245 0.000 2.268 97 E HA -0.106 4.248 4.350 0.007 0.000 0.195 97 E C 1.657 178.167 176.600 -0.151 0.000 0.995 97 E CA 1.588 57.894 56.400 -0.157 0.000 0.836 97 E CB 0.110 29.739 29.700 -0.118 0.000 0.763 97 E HN 0.500 nan 8.360 nan 0.000 0.491 98 T N -5.432 109.015 114.554 -0.179 0.000 2.992 98 T HA 0.041 4.395 4.350 0.007 0.000 0.255 98 T C 0.302 174.940 174.700 -0.104 0.000 0.938 98 T CA -0.243 61.776 62.100 -0.135 0.000 0.895 98 T CB -0.080 68.747 68.868 -0.068 0.000 1.221 98 T HN 0.029 nan 8.240 nan 0.000 0.512 99 Y N 1.466 121.536 120.300 -0.384 0.000 4.604 99 Y HA -0.137 4.417 4.550 0.006 0.000 0.230 99 Y C 0.254 176.199 175.900 0.074 0.000 1.066 99 Y CA 0.392 58.387 58.100 -0.176 0.000 1.990 99 Y CB -2.054 36.124 38.460 -0.470 0.000 1.619 99 Y HN 0.453 nan 8.280 nan 0.000 0.649 100 D N -0.573 119.875 120.400 0.081 0.000 2.313 100 D HA 0.351 4.995 4.640 0.007 0.000 0.247 100 D C 0.465 176.873 176.300 0.180 0.000 1.094 100 D CA 0.189 54.201 54.000 0.020 0.000 0.925 100 D CB 0.167 40.900 40.800 -0.112 0.000 1.188 100 D HN 0.025 nan 8.370 nan 0.000 0.430 101 F N -0.005 120.019 119.950 0.122 0.000 3.080 101 F HA -0.219 4.312 4.527 0.006 0.000 0.292 101 F C 0.459 176.171 175.800 -0.146 0.000 0.891 101 F CA 0.259 58.183 58.000 -0.126 0.000 1.086 101 F CB -1.748 37.072 39.000 -0.299 0.000 1.095 101 F HN 0.338 nan 8.300 nan 0.000 0.633 102 D N 2.170 122.619 120.400 0.081 0.000 2.545 102 D HA 0.418 5.062 4.640 0.007 0.000 0.227 102 D C 0.114 176.274 176.300 -0.234 0.000 1.150 102 D CA 0.536 54.487 54.000 -0.081 0.000 1.046 102 D CB -0.071 40.800 40.800 0.119 0.000 1.098 102 D HN 0.483 nan 8.370 nan 0.000 0.502 103 I N 0.559 120.908 120.570 -0.368 0.000 2.841 103 I HA 0.676 4.850 4.170 0.007 0.000 0.298 103 I C -1.909 174.068 176.117 -0.233 0.000 1.304 103 I CA -0.590 60.491 61.300 -0.365 0.000 1.019 103 I CB 1.785 39.356 38.000 -0.715 0.000 1.282 103 I HN 0.233 nan 8.210 nan 0.000 0.432 104 A N 5.385 128.202 122.820 -0.005 0.000 2.612 104 A HA 0.809 5.133 4.320 0.007 0.000 0.293 104 A C -2.103 175.669 177.584 0.314 0.000 1.075 104 A CA -0.509 51.664 52.037 0.225 0.000 0.680 104 A CB 1.893 20.969 19.000 0.127 0.000 1.279 104 A HN 0.456 nan 8.150 nan 0.000 0.411 105 V N 1.076 121.212 119.914 0.369 0.000 2.709 105 V HA 0.566 4.690 4.120 0.007 0.000 0.308 105 V C -0.808 175.448 176.094 0.270 0.000 1.062 105 V CA -0.384 62.095 62.300 0.297 0.000 0.901 105 V CB 1.678 33.643 31.823 0.236 0.000 1.003 105 V HN 0.741 nan 8.190 nan 0.000 0.425 106 L N 4.373 125.764 121.223 0.280 0.000 2.333 106 L HA 0.665 5.009 4.340 0.007 0.000 0.280 106 L C -0.051 176.933 176.870 0.190 0.000 1.004 106 L CA -0.537 54.441 54.840 0.230 0.000 0.820 106 L CB 1.733 43.927 42.059 0.226 0.000 1.247 106 L HN 0.570 nan 8.230 nan 0.000 0.416 107 R N 3.669 124.214 120.500 0.075 0.000 2.294 107 R HA 0.617 4.960 4.340 0.007 0.000 0.319 107 R C -0.964 175.275 176.300 -0.101 0.000 0.984 107 R CA -0.573 55.403 56.100 -0.208 0.000 0.861 107 R CB 0.934 31.100 30.300 -0.223 0.000 1.104 107 R HN 0.609 nan 8.270 nan 0.000 0.451 108 L N 4.019 125.200 121.223 -0.070 0.000 2.421 108 L HA 0.235 4.578 4.340 0.007 0.000 0.263 108 L C 1.561 178.492 176.870 0.102 0.000 1.122 108 L CA -0.762 54.101 54.840 0.037 0.000 0.804 108 L CB 0.835 42.907 42.059 0.021 0.000 1.150 108 L HN 0.589 nan 8.230 nan 0.000 0.457 109 K N 0.361 120.821 120.400 0.100 0.000 2.025 109 K HA -0.027 4.297 4.320 0.007 0.000 0.207 109 K C 0.728 177.447 176.600 0.199 0.000 1.049 109 K CA 1.167 57.512 56.287 0.096 0.000 0.933 109 K CB -0.075 32.456 32.500 0.052 0.000 0.714 109 K HN 0.856 nan 8.250 nan 0.000 0.438 110 T N 0.099 114.790 114.554 0.228 0.000 2.912 110 T HA 0.406 4.760 4.350 0.007 0.000 0.288 110 T C -2.838 171.868 174.700 0.011 0.000 1.030 110 T CA -2.279 59.942 62.100 0.202 0.000 1.020 110 T CB 2.487 71.436 68.868 0.136 0.000 1.056 110 T HN -0.134 nan 8.240 nan 0.000 0.480 111 P HA 0.313 nan 4.420 nan 0.000 0.276 111 P C -0.221 176.776 177.300 -0.505 0.000 1.230 111 P CA -0.513 62.040 63.100 -0.913 0.000 0.776 111 P CB 0.638 31.689 31.700 -1.082 0.000 0.888 112 I N 1.845 122.010 120.570 -0.675 0.000 2.588 112 I HA 0.033 4.207 4.170 0.007 0.000 0.283 112 I C 1.437 177.227 176.117 -0.545 0.000 1.119 112 I CA 0.428 61.404 61.300 -0.539 0.000 1.419 112 I CB 0.407 38.149 38.000 -0.430 0.000 1.394 112 I HN 0.306 nan 8.210 nan 0.000 0.562 113 T N 7.085 121.476 114.554 -0.271 0.000 2.733 113 T HA 0.381 4.735 4.350 0.007 0.000 0.294 113 T C -0.228 174.385 174.700 -0.145 0.000 0.956 113 T CA -0.544 61.386 62.100 -0.282 0.000 0.987 113 T CB -0.102 68.697 68.868 -0.114 0.000 0.920 113 T HN 0.150 nan 8.240 nan 0.000 0.470 114 F N 5.344 125.277 119.950 -0.028 0.000 2.459 114 F HA 0.587 5.117 4.527 0.006 0.000 0.346 114 F C 1.318 177.110 175.800 -0.012 0.000 1.128 114 F CA -0.690 57.301 58.000 -0.016 0.000 1.268 114 F CB 0.485 39.480 39.000 -0.008 0.000 1.161 114 F HN 0.761 nan 8.300 nan 0.000 0.583 115 R N 0.803 121.421 120.500 0.197 0.000 3.091 115 R HA 0.490 4.834 4.340 0.007 0.000 0.266 115 R C -1.351 174.974 176.300 0.042 0.000 0.981 115 R CA -1.218 54.936 56.100 0.090 0.000 0.845 115 R CB 0.551 30.886 30.300 0.058 0.000 1.498 115 R HN 0.383 nan 8.270 nan 0.000 0.437 116 M N 2.619 122.226 119.600 0.012 0.000 2.284 116 M HA 0.155 4.639 4.480 0.007 0.000 0.351 116 M C -0.266 176.013 176.300 -0.036 0.000 1.443 116 M CA 1.104 56.391 55.300 -0.022 0.000 1.031 116 M CB -0.372 32.216 32.600 -0.020 0.000 1.893 116 M HN 0.712 nan 8.290 nan 0.000 0.456 117 N N 1.808 120.456 118.700 -0.086 0.000 2.909 117 N HA -0.142 4.602 4.740 0.007 0.000 0.242 117 N C -1.297 174.162 175.510 -0.085 0.000 0.975 117 N CA 1.002 53.982 53.050 -0.116 0.000 0.921 117 N CB -1.320 37.123 38.487 -0.074 0.000 1.112 117 N HN 0.477 nan 8.380 nan 0.000 0.581 118 V N 0.096 119.992 119.914 -0.031 0.000 2.445 118 V HA 0.842 4.966 4.120 0.007 0.000 0.283 118 V C -0.131 175.997 176.094 0.056 0.000 1.014 118 V CA -0.210 62.124 62.300 0.055 0.000 0.852 118 V CB 1.628 33.538 31.823 0.146 0.000 1.021 118 V HN 0.384 nan 8.190 nan 0.000 0.435 119 A N 6.806 129.586 122.820 -0.067 0.000 2.605 119 A HA 0.997 5.321 4.320 0.007 0.000 0.294 119 A C -3.298 174.195 177.584 -0.152 0.000 1.062 119 A CA -1.270 50.574 52.037 -0.321 0.000 0.682 119 A CB 2.528 21.411 19.000 -0.194 0.000 1.278 119 A HN 0.458 nan 8.150 nan 0.000 0.410 120 P HA 0.557 nan 4.420 nan 0.000 0.282 120 P C -0.327 177.002 177.300 0.048 0.000 1.259 120 P CA -0.101 62.970 63.100 -0.048 0.000 0.826 120 P CB 1.735 33.361 31.700 -0.123 0.000 1.064 121 A N 1.399 124.218 122.820 -0.003 0.000 2.295 121 A HA 0.464 4.788 4.320 0.007 0.000 0.318 121 A C 0.075 177.537 177.584 -0.202 0.000 1.134 121 A CA -0.458 51.392 52.037 -0.312 0.000 0.827 121 A CB 0.027 18.720 19.000 -0.511 0.000 1.136 121 A HN 0.625 nan 8.150 nan 0.000 0.493 122 C N 1.539 120.650 119.300 -0.316 0.000 2.601 122 C HA 0.448 4.912 4.460 0.007 0.000 0.409 122 C C 0.874 175.896 174.990 0.053 0.000 1.293 122 C CA -0.369 58.526 59.018 -0.205 0.000 2.101 122 C CB -1.029 26.371 27.740 -0.567 0.000 2.639 122 C HN 0.727 nan 8.230 nan 0.000 0.592 123 L N 1.727 123.031 121.223 0.134 0.000 2.472 123 L HA 0.445 4.789 4.340 0.007 0.000 0.256 123 L C 0.459 177.510 176.870 0.302 0.000 1.111 123 L CA -0.304 54.658 54.840 0.202 0.000 0.800 123 L CB 0.520 42.666 42.059 0.146 0.000 1.286 123 L HN 0.673 nan 8.230 nan 0.000 0.479 124 E N -0.079 120.227 120.200 0.176 0.000 2.207 124 E HA 0.245 4.599 4.350 0.007 0.000 0.270 124 E C 0.062 176.733 176.600 0.119 0.000 0.927 124 E CA -0.635 55.836 56.400 0.119 0.000 0.799 124 E CB 2.593 32.337 29.700 0.075 0.000 1.172 124 E HN 0.395 nan 8.360 nan 0.000 0.404 125 R N 1.965 122.507 120.500 0.070 0.000 2.148 125 R HA -0.233 4.111 4.340 0.007 0.000 0.230 125 R C 1.013 177.308 176.300 -0.008 0.000 1.120 125 R CA 2.411 58.526 56.100 0.026 0.000 0.902 125 R CB -0.161 30.150 30.300 0.018 0.000 0.839 125 R HN 0.554 nan 8.270 nan 0.000 0.431 126 D N -0.581 119.822 120.400 0.005 0.000 2.106 126 D HA -0.232 4.412 4.640 0.007 0.000 0.191 126 D C 1.463 177.739 176.300 -0.039 0.000 0.997 126 D CA 1.481 55.469 54.000 -0.021 0.000 0.834 126 D CB -0.651 40.151 40.800 0.003 0.000 0.956 126 D HN 0.447 nan 8.370 nan 0.000 0.448 127 W N 1.823 123.024 121.300 -0.164 0.000 2.355 127 W HA -0.147 4.517 4.660 0.006 0.000 0.309 127 W C 2.450 178.791 176.519 -0.296 0.000 1.206 127 W CA 2.458 59.665 57.345 -0.230 0.000 1.284 127 W CB -0.511 28.804 29.460 -0.242 0.000 1.145 127 W HN -0.012 nan 8.180 nan 0.000 0.502 128 A N 0.357 123.008 122.820 -0.281 0.000 1.883 128 A HA -0.270 4.054 4.320 0.007 0.000 0.217 128 A C 1.840 179.105 177.584 -0.531 0.000 1.186 128 A CA 2.119 53.851 52.037 -0.509 0.000 0.624 128 A CB -0.973 17.913 19.000 -0.190 0.000 0.822 128 A HN 0.509 nan 8.150 nan 0.000 0.444 129 E N 0.190 120.174 120.200 -0.361 0.000 2.106 129 E HA -0.105 4.249 4.350 0.007 0.000 0.192 129 E C 1.492 177.858 176.600 -0.389 0.000 0.984 129 E CA 1.218 57.411 56.400 -0.346 0.000 0.806 129 E CB -0.184 29.378 29.700 -0.231 0.000 0.750 129 E HN 0.693 nan 8.360 nan 0.000 0.458 130 S N 0.318 115.781 115.700 -0.395 0.000 2.699 130 S HA 0.148 4.622 4.470 0.007 0.000 0.251 130 S C 0.967 175.275 174.600 -0.487 0.000 1.179 130 S CA -0.226 57.755 58.200 -0.366 0.000 1.200 130 S CB -0.436 62.607 63.200 -0.261 0.000 0.848 130 S HN 0.230 nan 8.310 nan 0.000 0.472 131 M N 0.025 119.208 119.600 -0.694 0.000 2.759 131 M HA -0.263 4.221 4.480 0.007 0.000 0.138 131 M C 1.399 177.059 176.300 -1.066 0.000 0.705 131 M CA 1.842 56.487 55.300 -1.092 0.000 0.507 131 M CB -2.426 29.674 32.600 -0.834 0.000 1.882 131 M HN 0.798 nan 8.290 nan 0.000 0.312 132 T N -3.023 111.138 114.554 -0.656 0.000 3.086 132 T HA 0.163 4.517 4.350 0.007 0.000 0.250 132 T C 0.726 175.231 174.700 -0.325 0.000 1.074 132 T CA -0.141 61.693 62.100 -0.445 0.000 0.988 132 T CB 0.268 68.936 68.868 -0.333 0.000 0.988 132 T HN 0.387 nan 8.240 nan 0.000 0.530 133 Q N 1.168 120.765 119.800 -0.338 0.000 2.492 133 Q HA 0.235 4.579 4.340 0.007 0.000 0.238 133 Q C 1.126 177.153 176.000 0.046 0.000 1.045 133 Q CA -0.131 55.615 55.803 -0.095 0.000 0.934 133 Q CB 1.026 29.766 28.738 0.003 0.000 1.276 133 Q HN 0.139 nan 8.270 nan 0.000 0.521 134 K N 0.501 120.952 120.400 0.086 0.000 2.025 134 K HA -0.088 4.236 4.320 0.007 0.000 0.207 134 K C 0.807 177.524 176.600 0.196 0.000 1.049 134 K CA 1.584 57.938 56.287 0.112 0.000 0.933 134 K CB -0.044 32.492 32.500 0.059 0.000 0.714 134 K HN 0.800 nan 8.250 nan 0.000 0.438 135 T N -3.950 110.709 114.554 0.174 0.000 2.838 135 T HA 0.766 5.120 4.350 0.007 0.000 0.292 135 T C 0.039 174.742 174.700 0.004 0.000 1.113 135 T CA -0.614 61.519 62.100 0.056 0.000 1.008 135 T CB 1.819 70.690 68.868 0.005 0.000 1.259 135 T HN 0.146 nan 8.240 nan 0.000 0.520 136 G N -0.450 108.214 108.800 -0.227 0.000 2.798 136 G HA2 0.729 4.693 3.960 0.007 0.000 0.286 136 G HA3 0.729 4.693 3.960 0.007 0.000 0.286 136 G C -1.621 173.068 174.900 -0.351 0.000 1.389 136 G CA -1.093 43.807 45.100 -0.333 0.000 0.894 136 G HN 0.899 nan 8.290 nan 0.000 0.488 137 I N 0.232 120.572 120.570 -0.383 0.000 2.465 137 I HA 0.502 4.676 4.170 0.007 0.000 0.291 137 I C -0.555 175.418 176.117 -0.240 0.000 1.014 137 I CA -1.069 60.116 61.300 -0.192 0.000 1.093 137 I CB 2.103 40.123 38.000 0.032 0.000 1.267 137 I HN 0.309 nan 8.210 nan 0.000 0.431 138 V N 5.839 125.685 119.914 -0.114 0.000 2.715 138 V HA 0.847 4.971 4.120 0.007 0.000 0.310 138 V C -0.427 175.697 176.094 0.050 0.000 1.054 138 V CA 0.016 62.330 62.300 0.023 0.000 0.928 138 V CB 2.192 34.112 31.823 0.162 0.000 1.007 138 V HN 0.915 nan 8.190 nan 0.000 0.437 139 S N 3.497 119.244 115.700 0.079 0.000 2.607 139 S HA 1.035 5.509 4.470 0.007 0.000 0.273 139 S C -0.406 174.201 174.600 0.012 0.000 1.148 139 S CA -0.146 58.062 58.200 0.014 0.000 0.833 139 S CB 1.647 64.841 63.200 -0.008 0.000 1.130 139 S HN 2.154 nan 8.310 nan 0.000 0.470 140 G N -0.366 108.383 108.800 -0.086 0.000 2.320 140 G HA2 0.430 4.394 3.960 0.007 0.000 0.297 140 G HA3 0.430 4.394 3.960 0.007 0.000 0.297 140 G C -1.336 173.453 174.900 -0.185 0.000 1.344 140 G CA -0.811 44.258 45.100 -0.052 0.000 0.851 140 G HN 0.596 nan 8.290 nan 0.000 0.567 141 F N 1.635 121.576 119.950 -0.015 0.000 2.639 141 F HA 0.423 4.952 4.527 0.003 0.000 0.300 141 F C 1.773 177.567 175.800 -0.010 0.000 1.109 141 F CA 0.120 58.110 58.000 -0.017 0.000 1.335 141 F CB 0.690 39.677 39.000 -0.021 0.000 1.014 141 F HN 0.653 nan 8.300 nan 0.000 0.537 142 G N 0.420 109.294 108.800 0.123 0.000 2.683 142 G HA2 0.212 4.176 3.960 0.007 0.000 0.260 142 G HA3 0.212 4.176 3.960 0.007 0.000 0.260 142 G C 0.157 175.086 174.900 0.048 0.000 1.238 142 G CA -0.757 44.394 45.100 0.084 0.000 0.934 142 G HN 0.177 nan 8.290 nan 0.000 0.534 143 R N -1.086 119.439 120.500 0.042 0.000 2.698 143 R HA 0.099 4.443 4.340 0.007 0.000 0.266 143 R C 1.457 177.731 176.300 -0.044 0.000 1.026 143 R CA 0.857 56.968 56.100 0.020 0.000 1.102 143 R CB 0.226 30.550 30.300 0.041 0.000 0.978 143 R HN 0.652 nan 8.270 nan 0.000 0.436 144 T N -1.644 112.838 114.554 -0.120 0.000 3.086 144 T HA 0.114 4.468 4.350 0.007 0.000 0.250 144 T C 0.241 174.557 174.700 -0.641 0.000 1.074 144 T CA 0.073 61.976 62.100 -0.328 0.000 0.988 144 T CB 0.035 68.683 68.868 -0.366 0.000 0.988 144 T HN 0.520 nan 8.240 nan 0.000 0.530 145 H N -0.165 118.917 119.070 0.020 0.000 3.064 145 H HA 0.310 4.869 4.556 0.005 0.000 0.352 145 H C 0.233 175.572 175.328 0.019 0.000 1.260 145 H CA -0.831 55.227 56.048 0.016 0.000 1.160 145 H CB 1.432 31.202 29.762 0.014 0.000 1.879 145 H HN 0.032 nan 8.280 nan 0.000 0.544 146 E N 0.990 121.276 120.200 0.143 0.000 2.114 146 E HA -0.140 4.214 4.350 0.007 0.000 0.199 146 E C 0.030 176.680 176.600 0.082 0.000 1.008 146 E CA 1.389 57.839 56.400 0.084 0.000 0.810 146 E CB 0.324 30.061 29.700 0.060 0.000 0.739 146 E HN 0.301 nan 8.360 nan 0.000 0.456 150 R N 0.029 120.573 120.500 0.072 0.000 2.553 150 R HA 0.528 4.872 4.340 0.007 0.000 0.263 150 R C 0.456 176.795 176.300 0.065 0.000 1.066 150 R CA -0.519 55.620 56.100 0.064 0.000 1.135 150 R CB 0.438 30.773 30.300 0.058 0.000 1.148 150 R HN 0.468 nan 8.270 nan 0.000 0.558 151 Q N 0.610 120.453 119.800 0.072 0.000 2.330 151 Q HA 0.046 4.390 4.340 0.007 0.000 0.279 151 Q C -0.290 175.766 176.000 0.094 0.000 1.024 151 Q CA 0.313 56.168 55.803 0.087 0.000 0.900 151 Q CB 0.909 29.703 28.738 0.093 0.000 1.221 151 Q HN 0.590 nan 8.270 nan 0.000 0.396 152 S N 0.868 116.631 115.700 0.106 0.000 2.562 152 S HA 0.055 4.529 4.470 0.007 0.000 0.281 152 S C 1.185 175.899 174.600 0.190 0.000 1.333 152 S CA 0.087 58.348 58.200 0.101 0.000 1.052 152 S CB 0.476 63.702 63.200 0.044 0.000 0.884 152 S HN 0.669 nan 8.310 nan 0.000 0.506 153 T N 2.529 117.171 114.554 0.147 0.000 3.067 153 T HA 0.244 4.598 4.350 0.007 0.000 0.257 153 T C 0.492 175.341 174.700 0.248 0.000 1.105 153 T CA -0.026 62.182 62.100 0.181 0.000 1.104 153 T CB 0.009 68.935 68.868 0.097 0.000 0.925 153 T HN 0.451 nan 8.240 nan 0.000 0.498 154 R N 1.078 121.660 120.500 0.136 0.000 2.532 154 R HA 0.568 4.912 4.340 0.007 0.000 0.295 154 R C -0.835 175.319 176.300 -0.243 0.000 0.968 154 R CA -1.281 54.832 56.100 0.022 0.000 0.916 154 R CB 1.380 31.665 30.300 -0.024 0.000 1.124 154 R HN 0.217 nan 8.270 nan 0.000 0.463 155 L N 2.249 123.172 121.223 -0.500 0.000 2.360 155 L HA 0.244 4.588 4.340 0.007 0.000 0.276 155 L C -0.332 176.272 176.870 -0.443 0.000 1.121 155 L CA 0.714 55.002 54.840 -0.920 0.000 0.845 155 L CB 0.268 41.806 42.059 -0.869 0.000 1.143 155 L HN 0.445 nan 8.230 nan 0.000 0.452 156 K N 5.892 126.065 120.400 -0.378 0.000 2.340 156 K HA 0.743 5.067 4.320 0.007 0.000 0.244 156 K C -0.916 175.588 176.600 -0.161 0.000 0.973 156 K CA -0.808 55.353 56.287 -0.210 0.000 0.828 156 K CB 2.140 34.549 32.500 -0.152 0.000 1.226 156 K HN 0.742 nan 8.250 nan 0.000 0.437 157 M N 0.448 119.985 119.600 -0.105 0.000 2.572 157 M HA 0.685 5.169 4.480 0.007 0.000 0.299 157 M C -1.671 174.606 176.300 -0.038 0.000 1.205 157 M CA -1.207 54.055 55.300 -0.064 0.000 0.876 157 M CB 1.964 34.528 32.600 -0.061 0.000 1.728 157 M HN 0.447 nan 8.290 nan 0.000 0.458 158 L N 1.250 122.462 121.223 -0.019 0.000 2.505 158 L HA 0.512 4.856 4.340 0.007 0.000 0.266 158 L C -1.296 175.564 176.870 -0.017 0.000 0.954 158 L CA -0.031 54.803 54.840 -0.011 0.000 0.852 158 L CB 2.414 44.473 42.059 0.001 0.000 1.282 158 L HN 0.968 nan 8.230 nan 0.000 0.403 159 E N 3.703 123.897 120.200 -0.011 0.000 2.223 159 E HA 0.545 4.899 4.350 0.007 0.000 0.282 159 E C -1.174 175.409 176.600 -0.029 0.000 1.046 159 E CA -0.565 55.821 56.400 -0.024 0.000 0.857 159 E CB 0.945 30.646 29.700 0.001 0.000 1.055 159 E HN 0.536 nan 8.360 nan 0.000 0.409 160 V N 3.307 123.177 119.914 -0.073 0.000 2.407 160 V HA 0.558 4.682 4.120 0.007 0.000 0.291 160 V C -2.416 173.621 176.094 -0.095 0.000 1.018 160 V CA -2.529 59.740 62.300 -0.052 0.000 0.842 160 V CB 1.096 32.901 31.823 -0.030 0.000 0.996 160 V HN 0.621 nan 8.190 nan 0.000 0.426 161 P HA 0.157 nan 4.420 nan 0.000 0.269 161 P C -0.808 176.468 177.300 -0.040 0.000 1.209 161 P CA 0.124 63.216 63.100 -0.014 0.000 0.776 161 P CB 0.513 32.235 31.700 0.036 0.000 0.876 162 Y N 0.778 121.089 120.300 0.018 0.000 2.497 162 Y HA 0.099 4.654 4.550 0.007 0.000 0.334 162 Y C 0.951 176.822 175.900 -0.049 0.000 1.199 162 Y CA 0.484 58.587 58.100 0.004 0.000 1.425 162 Y CB 0.434 38.861 38.460 -0.055 0.000 1.291 162 Y HN 0.068 nan 8.280 nan 0.000 0.562 163 V N 4.347 124.302 119.914 0.067 0.000 2.435 163 V HA 0.071 4.195 4.120 0.007 0.000 0.290 163 V C 0.012 176.055 176.094 -0.086 0.000 1.030 163 V CA -1.402 60.816 62.300 -0.137 0.000 0.881 163 V CB 1.489 33.016 31.823 -0.494 0.000 0.983 163 V HN 0.753 nan 8.190 nan 0.000 0.445 164 D N 4.408 124.752 120.400 -0.093 0.000 2.583 164 D HA -0.049 4.595 4.640 0.007 0.000 0.232 164 D C 1.267 177.530 176.300 -0.062 0.000 1.128 164 D CA 0.171 54.134 54.000 -0.063 0.000 0.859 164 D CB 0.786 41.556 40.800 -0.051 0.000 1.169 164 D HN 0.489 nan 8.370 nan 0.000 0.481 165 R N 3.262 123.742 120.500 -0.034 0.000 2.103 165 R HA -0.233 4.111 4.340 0.007 0.000 0.242 165 R C 1.909 178.204 176.300 -0.008 0.000 1.142 165 R CA 1.755 57.847 56.100 -0.013 0.000 0.960 165 R CB -0.365 29.930 30.300 -0.009 0.000 0.858 165 R HN 0.559 nan 8.270 nan 0.000 0.439 166 N N 0.338 119.031 118.700 -0.011 0.000 2.058 166 N HA -0.137 4.607 4.740 0.007 0.000 0.191 166 N C 1.578 177.096 175.510 0.014 0.000 1.037 166 N CA 2.043 55.095 53.050 0.002 0.000 0.848 166 N CB -0.124 38.362 38.487 -0.001 0.000 1.021 166 N HN -0.017 nan 8.380 nan 0.000 0.422 167 S N -0.492 115.209 115.700 0.002 0.000 2.370 167 S HA -0.213 4.261 4.470 0.007 0.000 0.226 167 S C 2.334 176.971 174.600 0.061 0.000 1.033 167 S CA 1.201 59.421 58.200 0.033 0.000 1.011 167 S CB -0.964 62.240 63.200 0.006 0.000 0.852 167 S HN 0.677 nan 8.310 nan 0.000 0.457 168 c N 2.517 121.103 118.600 -0.024 0.000 2.393 168 c HA -0.159 4.415 4.570 0.007 0.000 0.276 168 c C 2.468 176.615 174.090 0.095 0.000 1.215 168 c CA 1.317 57.651 56.329 0.008 0.000 1.743 168 c CB -1.205 41.281 42.510 -0.041 0.000 2.044 168 c HN 0.553 nan 8.230 nan 0.000 0.464 169 K N 0.679 121.121 120.400 0.069 0.000 2.026 169 K HA -0.137 4.187 4.320 0.007 0.000 0.208 169 K C 1.788 178.436 176.600 0.081 0.000 1.048 169 K CA 1.968 58.303 56.287 0.080 0.000 0.929 169 K CB -0.439 32.095 32.500 0.057 0.000 0.713 169 K HN 0.695 nan 8.250 nan 0.000 0.439 170 L N -0.161 121.104 121.223 0.070 0.000 2.291 170 L HA -0.006 4.338 4.340 0.007 0.000 0.214 170 L C 2.102 179.015 176.870 0.071 0.000 1.120 170 L CA 1.555 56.430 54.840 0.058 0.000 0.799 170 L CB -0.997 41.090 42.059 0.047 0.000 0.925 170 L HN 0.017 nan 8.230 nan 0.000 0.446 171 S N -1.887 113.883 115.700 0.117 0.000 2.496 171 S HA 0.073 4.547 4.470 0.007 0.000 0.224 171 S C 1.197 175.858 174.600 0.102 0.000 0.996 171 S CA 0.211 58.484 58.200 0.121 0.000 0.927 171 S CB -0.533 62.812 63.200 0.240 0.000 0.774 171 S HN 0.456 nan 8.310 nan 0.000 0.524 172 S N 0.638 116.414 115.700 0.127 0.000 2.525 172 S HA 0.461 4.935 4.470 0.007 0.000 0.278 172 S C 0.826 175.465 174.600 0.065 0.000 1.234 172 S CA -0.640 57.656 58.200 0.159 0.000 1.058 172 S CB 1.149 64.502 63.200 0.256 0.000 0.983 172 S HN 0.357 nan 8.310 nan 0.000 0.495 173 S N 3.552 119.237 115.700 -0.025 0.000 2.489 173 S HA 0.204 4.678 4.470 0.007 0.000 0.228 173 S C -0.200 174.088 174.600 -0.520 0.000 0.995 173 S CA 0.527 58.531 58.200 -0.327 0.000 0.934 173 S CB -0.182 62.690 63.200 -0.546 0.000 0.771 173 S HN 0.667 nan 8.310 nan 0.000 0.522 174 F N 0.355 120.348 119.950 0.071 0.000 2.523 174 F HA 0.536 5.068 4.527 0.007 0.000 0.329 174 F C -0.021 175.834 175.800 0.091 0.000 1.061 174 F CA -1.761 56.247 58.000 0.014 0.000 0.967 174 F CB 0.502 39.411 39.000 -0.151 0.000 1.218 174 F HN -0.127 nan 8.300 nan 0.000 0.480 175 I N 3.604 124.312 120.570 0.231 0.000 2.533 175 I HA 0.158 4.332 4.170 0.007 0.000 0.284 175 I C -0.550 175.704 176.117 0.228 0.000 1.109 175 I CA -0.067 61.336 61.300 0.171 0.000 1.412 175 I CB -0.228 37.833 38.000 0.101 0.000 1.396 175 I HN 0.191 nan 8.210 nan 0.000 0.543 176 I N 8.266 128.959 120.570 0.205 0.000 2.291 176 I HA 0.145 4.319 4.170 0.007 0.000 0.290 176 I C 0.890 177.079 176.117 0.119 0.000 1.050 176 I CA -0.241 61.182 61.300 0.205 0.000 1.245 176 I CB -0.100 37.993 38.000 0.154 0.000 1.405 176 I HN 0.699 nan 8.210 nan 0.000 0.478 177 T N 2.622 117.237 114.554 0.102 0.000 2.754 177 T HA 0.146 4.500 4.350 0.007 0.000 0.286 177 T C 0.885 175.590 174.700 0.008 0.000 0.997 177 T CA -0.313 61.802 62.100 0.025 0.000 0.982 177 T CB 1.057 69.899 68.868 -0.043 0.000 1.027 177 T HN 0.570 nan 8.240 nan 0.000 0.529 178 Q N 0.067 119.846 119.800 -0.035 0.000 2.488 178 Q HA 0.025 4.369 4.340 0.007 0.000 0.211 178 Q C 0.961 176.926 176.000 -0.057 0.000 0.967 178 Q CA 0.369 56.149 55.803 -0.039 0.000 0.926 178 Q CB -0.050 28.655 28.738 -0.055 0.000 0.992 178 Q HN 0.536 nan 8.270 nan 0.000 0.506 179 N N -0.238 118.412 118.700 -0.084 0.000 2.268 179 N HA 0.147 4.891 4.740 0.007 0.000 0.204 179 N C -0.235 175.344 175.510 0.116 0.000 1.124 179 N CA 0.438 53.468 53.050 -0.034 0.000 0.838 179 N CB 0.524 38.936 38.487 -0.126 0.000 0.994 179 N HN 0.228 nan 8.380 nan 0.000 0.489 180 M N 0.145 119.809 119.600 0.107 0.000 2.619 180 M HA 0.512 4.996 4.480 0.007 0.000 0.297 180 M C -1.204 175.210 176.300 0.190 0.000 1.229 180 M CA -1.073 54.297 55.300 0.116 0.000 0.860 180 M CB 2.623 35.278 32.600 0.091 0.000 1.741 180 M HN -0.050 nan 8.290 nan 0.000 0.462 181 F N -1.171 118.784 119.950 0.009 0.000 2.654 181 F HA 0.783 5.314 4.527 0.007 0.000 0.308 181 F C -1.727 174.071 175.800 -0.002 0.000 1.108 181 F CA -1.224 56.772 58.000 -0.006 0.000 0.957 181 F CB 0.773 39.771 39.000 -0.002 0.000 1.309 181 F HN 0.538 nan 8.300 nan 0.000 0.446 182 c N 2.472 121.153 118.600 0.135 0.000 2.370 182 c HA 0.984 5.558 4.570 0.007 0.000 0.354 182 c C 0.151 174.298 174.090 0.096 0.000 1.218 182 c CA 0.194 56.525 56.329 0.004 0.000 2.154 182 c CB 0.473 42.910 42.510 -0.121 0.000 2.391 182 c HN 1.114 nan 8.230 nan 0.000 0.540 183 A N 1.987 124.856 122.820 0.082 0.000 2.547 183 A HA 0.937 5.261 4.320 0.007 0.000 0.297 183 A C -0.183 177.499 177.584 0.164 0.000 1.056 183 A CA 0.408 52.479 52.037 0.056 0.000 0.688 183 A CB 1.111 20.051 19.000 -0.099 0.000 1.282 183 A HN 2.154 nan 8.150 nan 0.000 0.400 184 G N -0.038 108.840 108.800 0.131 0.000 2.225 184 G HA2 0.360 4.324 3.960 0.007 0.000 0.203 184 G HA3 0.360 4.324 3.960 0.007 0.000 0.203 184 G C 1.057 176.102 174.900 0.242 0.000 1.335 184 G CA 0.748 45.963 45.100 0.192 0.000 1.183 184 G HN 2.186 nan 8.290 nan 0.000 0.488 185 T N -0.529 114.005 114.554 -0.032 0.000 2.812 185 T HA -0.283 4.071 4.350 0.007 0.000 0.261 185 T C 1.287 175.981 174.700 -0.009 0.000 1.031 185 T CA 2.399 64.482 62.100 -0.029 0.000 1.158 185 T CB -0.475 68.384 68.868 -0.013 0.000 0.836 185 T HN 0.773 nan 8.240 nan 0.000 0.488 186 K N 1.448 121.854 120.400 0.010 0.000 2.511 186 K HA -0.044 4.280 4.320 0.007 0.000 0.280 186 K C -0.022 176.587 176.600 0.015 0.000 1.008 186 K CA 0.104 56.401 56.287 0.017 0.000 1.050 186 K CB 0.242 32.759 32.500 0.028 0.000 0.889 186 K HN 0.158 nan 8.250 nan 0.000 0.484 187 Q N 3.289 123.100 119.800 0.018 0.000 2.903 187 Q HA 0.063 4.407 4.340 0.007 0.000 0.295 187 Q C -1.114 174.902 176.000 0.026 0.000 1.157 187 Q CA 0.607 56.424 55.803 0.023 0.000 0.930 187 Q CB 0.122 28.881 28.738 0.034 0.000 1.571 187 Q HN 0.393 nan 8.270 nan 0.000 0.440 188 E N 0.037 120.251 120.200 0.024 0.000 2.234 188 E HA 0.514 4.868 4.350 0.007 0.000 0.266 188 E C -1.079 175.540 176.600 0.032 0.000 0.877 188 E CA -0.608 55.805 56.400 0.022 0.000 0.758 188 E CB 1.787 31.500 29.700 0.022 0.000 1.170 188 E HN 0.049 nan 8.360 nan 0.000 0.415 189 D N 0.490 120.907 120.400 0.028 0.000 2.725 189 D HA 0.442 5.086 4.640 0.007 0.000 0.292 189 D C -1.546 174.775 176.300 0.034 0.000 1.288 189 D CA -0.391 53.635 54.000 0.042 0.000 0.784 189 D CB 1.405 42.220 40.800 0.025 0.000 1.308 189 D HN 0.430 nan 8.370 nan 0.000 0.429 190 A N -0.155 122.689 122.820 0.041 0.000 2.257 190 A HA 0.738 5.062 4.320 0.007 0.000 0.289 190 A C -0.080 177.499 177.584 -0.009 0.000 1.095 190 A CA -0.161 51.890 52.037 0.023 0.000 0.836 190 A CB 0.718 19.725 19.000 0.011 0.000 1.111 190 A HN 0.653 nan 8.150 nan 0.000 0.497 191 C N -1.339 117.961 119.300 -0.000 0.000 3.336 191 C HA 0.578 5.042 4.460 0.007 0.000 0.339 191 C C -0.489 174.521 174.990 0.033 0.000 1.468 191 C CA -0.492 58.531 59.018 0.009 0.000 1.287 191 C CB 1.242 28.988 27.740 0.011 0.000 1.682 191 C HN 1.084 nan 8.230 nan 0.000 0.451 192 Q N 0.835 120.665 119.800 0.049 0.000 2.308 192 Q HA 0.397 4.741 4.340 0.007 0.000 0.313 192 Q C 0.975 177.026 176.000 0.085 0.000 1.075 192 Q CA 2.455 58.305 55.803 0.078 0.000 0.995 192 Q CB 0.019 28.802 28.738 0.076 0.000 1.107 192 Q HN 1.801 nan 8.270 nan 0.000 0.380 193 G N 3.810 112.672 108.800 0.103 0.000 2.284 193 G HA2 -0.211 3.753 3.960 0.007 0.000 0.216 193 G HA3 -0.211 3.753 3.960 0.007 0.000 0.216 193 G C 0.536 175.483 174.900 0.078 0.000 1.009 193 G CA 0.181 45.338 45.100 0.096 0.000 0.625 193 G HN 0.661 nan 8.290 nan 0.000 0.501 194 D N 1.292 121.736 120.400 0.073 0.000 2.347 194 D HA 0.173 4.817 4.640 0.007 0.000 0.213 194 D C 1.332 177.669 176.300 0.062 0.000 0.985 194 D CA 0.774 54.815 54.000 0.068 0.000 0.879 194 D CB 0.077 40.910 40.800 0.055 0.000 0.919 194 D HN 0.379 nan 8.370 nan 0.000 0.526 195 S N -0.371 115.372 115.700 0.071 0.000 2.573 195 S HA 0.242 4.716 4.470 0.007 0.000 0.297 195 S C 1.588 176.189 174.600 0.000 0.000 1.280 195 S CA 0.806 59.057 58.200 0.085 0.000 1.061 195 S CB 0.836 64.153 63.200 0.196 0.000 0.812 195 S HN 0.478 nan 8.310 nan 0.000 0.500 196 G N 2.022 110.829 108.800 0.012 0.000 2.205 196 G HA2 -0.207 3.757 3.960 0.007 0.000 0.261 196 G HA3 -0.207 3.757 3.960 0.007 0.000 0.261 196 G C 0.458 175.388 174.900 0.050 0.000 0.980 196 G CA 0.077 45.168 45.100 -0.016 0.000 0.632 196 G HN 1.136 nan 8.290 nan 0.000 0.533 197 G N 0.311 109.160 108.800 0.083 0.000 2.621 197 G HA2 0.589 4.553 3.960 0.007 0.000 0.271 197 G HA3 0.589 4.553 3.960 0.007 0.000 0.271 197 G C -2.256 172.758 174.900 0.189 0.000 1.236 197 G CA -0.451 44.727 45.100 0.129 0.000 0.958 197 G HN 0.301 nan 8.290 nan 0.000 0.512 198 P HA 0.189 nan 4.420 nan 0.000 0.278 198 P C -0.803 176.652 177.300 0.259 0.000 1.238 198 P CA -0.121 63.123 63.100 0.240 0.000 0.794 198 P CB 0.999 32.868 31.700 0.282 0.000 0.955 199 H N 2.665 121.826 119.070 0.152 0.000 2.970 199 H HA 0.424 4.984 4.556 0.007 0.000 0.315 199 H C -1.372 174.004 175.328 0.080 0.000 0.992 199 H CA -0.690 55.406 56.048 0.079 0.000 1.363 199 H CB 0.870 30.637 29.762 0.010 0.000 1.532 199 H HN 0.163 nan 8.280 nan 0.000 0.514 200 V N 2.706 122.579 119.914 -0.067 0.000 2.815 200 V HA 0.710 4.834 4.120 0.007 0.000 0.314 200 V C -0.085 176.033 176.094 0.041 0.000 1.064 200 V CA -0.773 61.551 62.300 0.041 0.000 0.952 200 V CB 1.808 33.610 31.823 -0.035 0.000 1.020 200 V HN 0.694 nan 8.190 nan 0.000 0.439 201 T N 3.255 117.902 114.554 0.156 0.000 2.824 201 T HA 0.587 4.941 4.350 0.007 0.000 0.282 201 T C -0.268 174.505 174.700 0.122 0.000 0.993 201 T CA -0.714 61.472 62.100 0.143 0.000 0.967 201 T CB 1.241 70.217 68.868 0.180 0.000 0.960 201 T HN 1.012 nan 8.240 nan 0.000 0.441 202 R N 1.651 122.132 120.500 -0.031 0.000 2.404 202 R HA 0.744 5.088 4.340 0.007 0.000 0.291 202 R C -1.336 174.989 176.300 0.042 0.000 1.025 202 R CA -0.758 55.172 56.100 -0.283 0.000 0.991 202 R CB 0.812 30.658 30.300 -0.757 0.000 1.053 202 R HN 0.497 nan 8.270 nan 0.000 0.479 203 F N 2.267 122.202 119.950 -0.025 0.000 2.671 203 F HA 0.283 4.814 4.527 0.006 0.000 0.332 203 F C -0.669 175.186 175.800 0.091 0.000 1.189 203 F CA -0.980 57.059 58.000 0.065 0.000 0.988 203 F CB 1.438 40.536 39.000 0.163 0.000 1.258 203 F HN 0.787 nan 8.300 nan 0.000 0.471 204 K N 5.017 125.133 120.400 -0.473 0.000 3.257 204 K HA -0.240 4.084 4.320 0.007 0.000 0.270 204 K C -0.424 176.106 176.600 -0.116 0.000 0.984 204 K CA 1.117 57.214 56.287 -0.316 0.000 0.739 204 K CB -1.099 31.198 32.500 -0.340 0.000 1.351 204 K HN 0.837 nan 8.250 nan 0.000 0.463 205 D N -1.717 118.606 120.400 -0.127 0.000 3.012 205 D HA -0.133 4.511 4.640 0.007 0.000 0.222 205 D C -0.582 175.704 176.300 -0.023 0.000 1.167 205 D CA 2.007 55.967 54.000 -0.066 0.000 0.854 205 D CB -0.986 39.819 40.800 0.009 0.000 1.107 205 D HN 0.454 nan 8.370 nan 0.000 0.421 206 T N 0.338 114.848 114.554 -0.074 0.000 2.841 206 T HA 0.475 4.829 4.350 0.007 0.000 0.285 206 T C -0.405 174.186 174.700 -0.182 0.000 0.991 206 T CA -0.511 61.561 62.100 -0.048 0.000 0.966 206 T CB 1.109 69.983 68.868 0.010 0.000 0.962 206 T HN -0.115 nan 8.240 nan 0.000 0.438 207 Y N 2.287 122.425 120.300 -0.271 0.000 2.328 207 Y HA 0.610 5.164 4.550 0.008 0.000 0.337 207 Y C -0.335 175.230 175.900 -0.558 0.000 1.008 207 Y CA -1.218 56.685 58.100 -0.328 0.000 1.129 207 Y CB 0.649 38.750 38.460 -0.597 0.000 1.185 207 Y HN 0.517 nan 8.280 nan 0.000 0.476 208 F N 1.381 121.305 119.950 -0.042 0.000 2.469 208 F HA 0.517 5.048 4.527 0.007 0.000 0.332 208 F C -0.301 175.481 175.800 -0.031 0.000 1.103 208 F CA -1.560 56.428 58.000 -0.021 0.000 0.979 208 F CB 1.141 40.201 39.000 0.100 0.000 1.137 208 F HN 0.064 nan 8.300 nan 0.000 0.463 209 V N 1.928 121.918 119.914 0.125 0.000 2.529 209 V HA 0.129 4.253 4.120 0.007 0.000 0.292 209 V C 0.641 176.863 176.094 0.212 0.000 1.028 209 V CA 0.502 62.879 62.300 0.129 0.000 1.074 209 V CB 0.311 32.206 31.823 0.119 0.000 0.958 209 V HN 1.045 nan 8.190 nan 0.000 0.481 210 T N 0.464 115.178 114.554 0.267 0.000 2.958 210 T HA 0.486 4.840 4.350 0.007 0.000 0.256 210 T C 0.641 175.504 174.700 0.271 0.000 0.983 210 T CA 0.414 62.654 62.100 0.233 0.000 0.924 210 T CB 0.812 69.828 68.868 0.246 0.000 1.136 210 T HN 1.030 nan 8.240 nan 0.000 0.506 211 G N 0.551 109.566 108.800 0.358 0.000 2.649 211 G HA2 0.657 4.621 3.960 0.007 0.000 0.290 211 G HA3 0.657 4.621 3.960 0.007 0.000 0.290 211 G C -2.123 172.980 174.900 0.339 0.000 1.426 211 G CA -0.988 44.337 45.100 0.376 0.000 0.794 211 G HN 0.305 nan 8.290 nan 0.000 0.483 212 I N 0.736 121.484 120.570 0.297 0.000 2.466 212 I HA 0.277 4.451 4.170 0.007 0.000 0.289 212 I C 0.049 176.295 176.117 0.216 0.000 1.026 212 I CA -1.070 60.373 61.300 0.238 0.000 1.078 212 I CB 2.241 40.326 38.000 0.141 0.000 1.249 212 I HN 0.175 nan 8.210 nan 0.000 0.429 213 V N 5.105 125.143 119.914 0.207 0.000 2.509 213 V HA -0.066 4.058 4.120 0.007 0.000 0.297 213 V C 0.953 177.022 176.094 -0.041 0.000 1.014 213 V CA 0.824 63.093 62.300 -0.052 0.000 1.127 213 V CB 0.772 32.603 31.823 0.013 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 5.249 120.839 115.700 -0.184 0.000 2.942 214 S HA 0.342 4.816 4.470 0.007 0.000 0.220 214 S C 0.098 174.816 174.600 0.196 0.000 0.945 214 S CA 0.213 58.474 58.200 0.102 0.000 0.851 214 S CB 0.460 63.726 63.200 0.110 0.000 0.820 214 S HN 0.895 nan 8.310 nan 0.000 0.624 215 W N -0.486 120.697 121.300 -0.196 0.000 2.803 215 W HA 0.602 5.266 4.660 0.006 0.000 0.424 215 W C -0.619 175.752 176.519 -0.247 0.000 1.092 215 W CA -0.458 56.740 57.345 -0.245 0.000 1.184 215 W CB 0.300 29.522 29.460 -0.395 0.000 1.470 215 W HN 0.602 nan 8.180 nan 0.000 0.598 216 G N 0.225 109.104 108.800 0.133 0.000 2.411 216 G HA2 0.350 4.313 3.960 0.007 0.000 0.295 216 G HA3 0.350 4.313 3.960 0.007 0.000 0.295 216 G C -2.154 172.871 174.900 0.208 0.000 1.542 216 G CA -1.020 44.078 45.100 -0.003 0.000 0.814 216 G HN 0.415 nan 8.290 nan 0.000 0.557 217 E N 0.747 121.071 120.200 0.207 0.000 1.932 217 E HA 0.460 4.814 4.350 0.007 0.000 0.275 217 E C 0.944 177.594 176.600 0.082 0.000 1.159 217 E CA 0.832 57.344 56.400 0.187 0.000 0.905 217 E CB 0.794 30.634 29.700 0.234 0.000 1.059 217 E HN 1.480 nan 8.360 nan 0.000 0.400 221 A N 1.397 124.216 122.820 -0.002 0.000 2.826 221 A HA -0.236 4.088 4.320 0.007 0.000 0.274 221 A C 1.082 178.655 177.584 -0.019 0.000 1.443 221 A CA 2.030 54.065 52.037 -0.003 0.000 0.833 221 A CB -1.379 17.633 19.000 0.020 0.000 1.023 221 A HN 0.931 nan 8.150 nan 0.000 0.600 222 R N -1.056 119.423 120.500 -0.035 0.000 0.619 222 R HA 0.389 4.733 4.340 0.007 0.000 0.051 222 R C 2.041 178.289 176.300 -0.085 0.000 0.553 222 R CA 0.284 56.358 56.100 -0.043 0.000 2.162 222 R CB -0.676 29.604 30.300 -0.033 0.000 0.537 222 R HN 1.337 nan 8.270 nan 0.000 0.796 223 G N 1.389 110.068 108.800 -0.202 0.000 2.340 223 G HA2 -0.312 3.652 3.960 0.007 0.000 0.302 223 G HA3 -0.312 3.652 3.960 0.007 0.000 0.302 223 G C -0.034 174.649 174.900 -0.362 0.000 1.027 223 G CA 1.344 46.304 45.100 -0.234 0.000 0.695 223 G HN 0.167 nan 8.290 nan 0.000 0.541 224 K N -1.030 119.112 120.400 -0.431 0.000 2.328 224 K HA 0.675 4.999 4.320 0.007 0.000 0.246 224 K C -0.868 175.402 176.600 -0.550 0.000 0.955 224 K CA -0.750 55.308 56.287 -0.382 0.000 0.817 224 K CB 1.734 34.153 32.500 -0.134 0.000 1.208 224 K HN 0.146 nan 8.250 nan 0.000 0.432 225 Y N -1.299 118.982 120.300 -0.033 0.000 2.633 225 Y HA 0.504 5.058 4.550 0.006 0.000 0.339 225 Y C 0.967 176.789 175.900 -0.130 0.000 1.045 225 Y CA -1.115 56.956 58.100 -0.049 0.000 1.098 225 Y CB 1.421 39.863 38.460 -0.031 0.000 1.296 225 Y HN 0.674 nan 8.280 nan 0.000 0.494 226 G N 1.456 110.301 108.800 0.073 0.000 2.415 226 G HA2 0.506 4.470 3.960 0.007 0.000 0.269 226 G HA3 0.506 4.470 3.960 0.007 0.000 0.269 226 G C -0.929 173.757 174.900 -0.358 0.000 1.209 226 G CA -0.394 44.606 45.100 -0.167 0.000 0.835 226 G HN 0.336 nan 8.290 nan 0.000 0.534 227 I N 1.662 121.750 120.570 -0.802 0.000 2.354 227 I HA 0.365 4.539 4.170 0.007 0.000 0.292 227 I C -0.868 174.657 176.117 -0.986 0.000 0.989 227 I CA -1.214 59.513 61.300 -0.955 0.000 1.188 227 I CB 0.886 37.807 38.000 -1.798 0.000 1.342 227 I HN 0.341 nan 8.210 nan 0.000 0.457 228 Y N 2.751 122.584 120.300 -0.778 0.000 2.524 228 Y HA 0.417 4.971 4.550 0.006 0.000 0.344 228 Y C 0.867 176.480 175.900 -0.479 0.000 1.012 228 Y CA -0.956 56.732 58.100 -0.687 0.000 1.068 228 Y CB 1.454 39.271 38.460 -1.071 0.000 1.249 228 Y HN 0.398 nan 8.280 nan 0.000 0.468 229 T N 2.401 116.952 114.554 -0.007 0.000 2.851 229 T HA 0.098 4.452 4.350 0.007 0.000 0.298 229 T C -0.073 174.807 174.700 0.300 0.000 0.977 229 T CA -0.605 61.577 62.100 0.136 0.000 1.126 229 T CB 0.141 69.076 68.868 0.113 0.000 0.916 229 T HN 0.377 nan 8.240 nan 0.000 0.529 230 K N 3.857 124.499 120.400 0.403 0.000 2.315 230 K HA 0.188 4.512 4.320 0.007 0.000 0.291 230 K C 1.028 177.857 176.600 0.383 0.000 1.074 230 K CA -0.346 56.220 56.287 0.465 0.000 0.936 230 K CB 0.120 32.810 32.500 0.317 0.000 1.049 230 K HN 0.359 nan 8.250 nan 0.000 0.471 231 V N 3.230 123.349 119.914 0.340 0.000 2.407 231 V HA -0.272 3.852 4.120 0.007 0.000 0.248 231 V C 2.280 178.522 176.094 0.247 0.000 1.055 231 V CA 2.400 64.891 62.300 0.319 0.000 1.049 231 V CB -0.737 31.240 31.823 0.257 0.000 0.662 231 V HN 0.989 nan 8.190 nan 0.000 0.455 232 T N -0.989 113.639 114.554 0.123 0.000 2.897 232 T HA -0.124 4.230 4.350 0.007 0.000 0.271 232 T C 1.664 176.374 174.700 0.015 0.000 1.084 232 T CA 1.312 63.443 62.100 0.051 0.000 1.123 232 T CB -0.412 68.433 68.868 -0.037 0.000 0.865 232 T HN 0.490 nan 8.240 nan 0.000 0.496 233 A N -0.275 122.522 122.820 -0.038 0.000 2.238 233 A HA 0.474 4.797 4.320 0.007 0.000 0.208 233 A C 1.085 178.343 177.584 -0.544 0.000 1.177 233 A CA 0.057 51.912 52.037 -0.303 0.000 0.804 233 A CB -0.577 18.149 19.000 -0.457 0.000 0.823 233 A HN 0.560 nan 8.150 nan 0.000 0.482 234 F N -1.746 118.295 119.950 0.152 0.000 2.825 234 F HA 0.299 4.830 4.527 0.007 0.000 0.322 234 F C 1.219 177.193 175.800 0.289 0.000 1.127 234 F CA -0.507 57.637 58.000 0.240 0.000 1.164 234 F CB -0.078 39.048 39.000 0.209 0.000 1.101 234 F HN 0.029 nan 8.300 nan 0.000 0.529 235 L N -0.022 121.389 121.223 0.312 0.000 2.043 235 L HA -0.264 4.080 4.340 0.007 0.000 0.212 235 L C 2.625 179.633 176.870 0.230 0.000 1.075 235 L CA 1.523 56.510 54.840 0.246 0.000 0.752 235 L CB -0.367 41.788 42.059 0.159 0.000 0.891 235 L HN 0.046 nan 8.230 nan 0.000 0.432 236 K N -0.497 120.036 120.400 0.221 0.000 2.057 236 K HA -0.228 4.096 4.320 0.007 0.000 0.206 236 K C 1.859 178.595 176.600 0.227 0.000 1.050 236 K CA 1.349 57.743 56.287 0.179 0.000 0.935 236 K CB -0.528 32.063 32.500 0.152 0.000 0.715 236 K HN 0.312 nan 8.250 nan 0.000 0.439 237 W N 0.648 122.055 121.300 0.179 0.000 2.363 237 W HA -0.073 4.590 4.660 0.006 0.000 0.296 237 W C 1.443 178.042 176.519 0.134 0.000 1.212 237 W CA 1.560 59.022 57.345 0.194 0.000 1.260 237 W CB -0.057 29.638 29.460 0.392 0.000 1.131 237 W HN 0.015 nan 8.180 nan 0.000 0.530 238 I N 0.043 120.876 120.570 0.438 0.000 2.202 238 I HA -0.310 3.864 4.170 0.007 0.000 0.242 238 I C 2.351 178.442 176.117 -0.043 0.000 1.091 238 I CA 1.718 63.149 61.300 0.218 0.000 1.368 238 I CB -0.708 37.467 38.000 0.293 0.000 1.058 238 I HN -0.062 nan 8.210 nan 0.000 0.410 239 D N 0.893 121.295 120.400 0.005 0.000 2.092 239 D HA -0.182 4.462 4.640 0.007 0.000 0.193 239 D C 2.350 178.564 176.300 -0.144 0.000 0.994 239 D CA 1.400 55.364 54.000 -0.060 0.000 0.828 239 D CB -0.055 40.744 40.800 -0.001 0.000 0.963 239 D HN 0.279 nan 8.370 nan 0.000 0.450 240 R N 0.352 120.760 120.500 -0.154 0.000 2.105 240 R HA -0.063 4.281 4.340 0.007 0.000 0.239 240 R C 2.527 178.635 176.300 -0.320 0.000 1.135 240 R CA 0.946 56.921 56.100 -0.210 0.000 0.967 240 R CB -0.170 30.006 30.300 -0.207 0.000 0.861 240 R HN 0.029 nan 8.270 nan 0.000 0.442 241 S N 0.812 116.223 115.700 -0.482 0.000 2.383 241 S HA -0.059 4.415 4.470 0.007 0.000 0.227 241 S C 1.790 176.147 174.600 -0.405 0.000 1.026 241 S CA 1.096 58.983 58.200 -0.522 0.000 0.981 241 S CB -0.009 62.730 63.200 -0.769 0.000 0.818 241 S HN 0.258 nan 8.310 nan 0.000 0.472 242 M N 0.632 119.919 119.600 -0.521 0.000 2.630 242 M HA 0.028 4.512 4.480 0.007 0.000 0.254 242 M C 1.114 177.157 176.300 -0.429 0.000 1.092 242 M CA 0.978 55.714 55.300 -0.939 0.000 1.087 242 M CB -0.129 31.973 32.600 -0.831 0.000 1.453 242 M HN 0.080 nan 8.290 nan 0.000 0.509 243 K N -0.756 119.510 120.400 -0.224 0.000 2.372 243 K HA 0.162 4.485 4.320 0.007 0.000 0.200 243 K C 0.111 176.675 176.600 -0.059 0.000 1.022 243 K CA 0.119 56.348 56.287 -0.096 0.000 1.125 243 K CB 0.573 33.019 32.500 -0.091 0.000 0.855 243 K HN 0.131 nan 8.250 nan 0.000 0.524 244 T N 0.000 114.520 114.554 -0.057 0.000 3.816 244 T HA 0.000 4.354 4.350 0.007 0.000 0.228 244 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 244 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658