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 2uwo_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 0.000 176.077 176.117 -0.067 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 17 V N 5.333 125.216 119.914 -0.053 0.000 2.406 17 V HA 0.811 4.929 4.120 -0.004 0.000 0.272 17 V C 0.982 177.048 176.094 -0.047 0.000 1.043 17 V CA 0.955 63.210 62.300 -0.076 0.000 0.915 17 V CB 0.701 32.505 31.823 -0.033 0.000 0.988 17 V HN 1.188 nan 8.190 nan 0.000 0.466 18 G N 4.022 112.787 108.800 -0.060 0.000 2.542 18 G HA2 0.339 4.296 3.960 -0.004 0.000 0.235 18 G HA3 0.339 4.296 3.960 -0.004 0.000 0.235 18 G C 0.539 175.420 174.900 -0.031 0.000 1.286 18 G CA -0.328 44.756 45.100 -0.026 0.000 0.904 18 G HN 2.356 nan 8.290 nan 0.000 0.577 19 G N -2.096 106.694 108.800 -0.017 0.000 2.645 19 G HA2 0.324 4.281 3.960 -0.004 0.000 0.239 19 G HA3 0.324 4.281 3.960 -0.004 0.000 0.239 19 G C -0.271 174.612 174.900 -0.028 0.000 1.331 19 G CA 1.048 46.136 45.100 -0.021 0.000 0.890 19 G HN 1.690 nan 8.290 nan 0.000 0.572 20 Q N -0.392 119.386 119.800 -0.037 0.000 2.484 20 Q HA 0.515 4.853 4.340 -0.004 0.000 0.285 20 Q C -0.215 175.746 176.000 -0.065 0.000 1.097 20 Q CA -0.852 54.926 55.803 -0.041 0.000 0.802 20 Q CB 1.827 30.546 28.738 -0.031 0.000 1.444 20 Q HN 0.792 nan 8.270 nan 0.000 0.429 21 E N 0.322 120.483 120.200 -0.065 0.000 2.384 21 E HA 0.105 4.453 4.350 -0.004 0.000 0.266 21 E C -0.688 175.852 176.600 -0.100 0.000 1.012 21 E CA -0.211 56.136 56.400 -0.087 0.000 0.901 21 E CB 0.680 30.341 29.700 -0.065 0.000 0.967 21 E HN 0.469 nan 8.360 nan 0.000 0.435 22 c N 5.934 124.450 118.600 -0.140 0.000 2.651 22 c HA 0.129 4.696 4.570 -0.004 0.000 0.410 22 c C 0.545 174.560 174.090 -0.125 0.000 1.372 22 c CA -0.625 55.614 56.329 -0.150 0.000 1.707 22 c CB -0.733 41.653 42.510 -0.207 0.000 2.501 22 c HN 0.561 nan 8.230 nan 0.000 0.598 23 K N 1.834 122.169 120.400 -0.108 0.000 2.127 23 K HA 0.202 4.520 4.320 -0.004 0.000 0.240 23 K C 0.005 176.542 176.600 -0.104 0.000 1.024 23 K CA -0.513 55.721 56.287 -0.088 0.000 0.918 23 K CB 0.338 32.799 32.500 -0.065 0.000 1.108 23 K HN 0.606 nan 8.250 nan 0.000 0.485 24 D N 0.004 120.355 120.400 -0.082 0.000 2.472 24 D HA 0.108 4.745 4.640 -0.004 0.000 0.248 24 D C 0.996 177.231 176.300 -0.110 0.000 1.174 24 D CA 1.790 55.740 54.000 -0.084 0.000 0.883 24 D CB 0.067 40.833 40.800 -0.057 0.000 1.149 24 D HN 0.655 nan 8.370 nan 0.000 0.488 25 G N 3.642 112.355 108.800 -0.145 0.000 2.184 25 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.264 25 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.264 25 G C 1.002 175.733 174.900 -0.283 0.000 0.975 25 G CA 0.603 45.589 45.100 -0.190 0.000 0.642 25 G HN 0.604 nan 8.290 nan 0.000 0.536 26 E N -1.081 118.950 120.200 -0.282 0.000 2.299 26 E HA 0.119 4.467 4.350 -0.004 0.000 0.193 26 E C 0.774 177.044 176.600 -0.552 0.000 0.998 26 E CA 1.025 57.228 56.400 -0.327 0.000 0.851 26 E CB 0.116 29.693 29.700 -0.205 0.000 0.795 26 E HN 0.522 nan 8.360 nan 0.000 0.492 27 c N 1.369 119.585 118.600 -0.640 0.000 3.359 27 c HA 0.221 4.789 4.570 -0.004 0.000 0.194 27 c C -1.689 171.769 174.090 -1.053 0.000 1.659 27 c CA -1.025 54.765 56.329 -0.898 0.000 1.338 27 c CB 0.203 42.441 42.510 -0.454 0.000 2.109 27 c HN 0.275 nan 8.230 nan 0.000 0.518 28 P HA -0.059 nan 4.420 nan 0.000 0.233 28 P C 0.825 177.852 177.300 -0.456 0.000 1.167 28 P CA 1.061 63.747 63.100 -0.691 0.000 0.770 28 P CB -0.036 31.349 31.700 -0.525 0.000 0.837 29 W N -0.497 120.758 121.300 -0.074 0.000 3.256 29 W HA 0.363 5.021 4.660 -0.004 0.000 0.269 29 W C 0.637 177.157 176.519 0.001 0.000 1.310 29 W CA -0.650 56.672 57.345 -0.040 0.000 1.673 29 W CB -1.534 27.899 29.460 -0.045 0.000 1.115 29 W HN -0.113 nan 8.180 nan 0.000 0.686 30 Q N 2.452 122.243 119.800 -0.015 0.000 2.332 30 Q HA 0.485 4.822 4.340 -0.004 0.000 0.263 30 Q C -0.396 175.671 176.000 0.112 0.000 0.979 30 Q CA 0.254 56.111 55.803 0.090 0.000 0.885 30 Q CB 1.070 29.814 28.738 0.009 0.000 1.218 30 Q HN 0.241 nan 8.270 nan 0.000 0.405 31 A N 3.631 126.529 122.820 0.130 0.000 2.384 31 A HA 0.782 5.099 4.320 -0.004 0.000 0.312 31 A C -1.852 175.777 177.584 0.075 0.000 1.113 31 A CA -0.731 51.363 52.037 0.096 0.000 0.779 31 A CB 1.386 20.434 19.000 0.081 0.000 1.307 31 A HN 0.677 nan 8.150 nan 0.000 0.436 32 L N 1.386 122.613 121.223 0.007 0.000 2.381 32 L HA 0.604 4.942 4.340 -0.004 0.000 0.274 32 L C -1.286 175.484 176.870 -0.167 0.000 0.988 32 L CA -0.279 54.499 54.840 -0.104 0.000 0.824 32 L CB 1.468 43.377 42.059 -0.250 0.000 1.263 32 L HN 0.631 nan 8.230 nan 0.000 0.410 33 L N 6.338 127.359 121.223 -0.337 0.000 2.292 33 L HA 0.540 4.877 4.340 -0.004 0.000 0.284 33 L C -0.173 176.423 176.870 -0.458 0.000 1.065 33 L CA -0.574 54.017 54.840 -0.415 0.000 0.806 33 L CB 1.109 42.654 42.059 -0.856 0.000 1.175 33 L HN 0.636 nan 8.230 nan 0.000 0.431 34 I N -0.002 120.558 120.570 -0.017 0.000 2.569 34 I HA 0.506 4.673 4.170 -0.004 0.000 0.296 34 I C -0.316 176.040 176.117 0.397 0.000 1.028 34 I CA -0.947 60.438 61.300 0.141 0.000 1.082 34 I CB 1.837 39.865 38.000 0.048 0.000 1.264 34 I HN 0.540 nan 8.210 nan 0.000 0.429 35 N N 3.563 122.512 118.700 0.415 0.000 2.374 35 N HA 0.128 4.865 4.740 -0.004 0.000 0.284 35 N C 0.437 176.036 175.510 0.149 0.000 1.280 35 N CA -0.278 52.935 53.050 0.271 0.000 0.963 35 N CB 0.120 38.664 38.487 0.096 0.000 1.141 35 N HN 0.722 nan 8.380 nan 0.000 0.565 36 E N -0.554 119.699 120.200 0.088 0.000 2.160 36 E HA -0.193 4.155 4.350 -0.004 0.000 0.195 36 E C 0.701 177.326 176.600 0.040 0.000 0.991 36 E CA 1.267 57.697 56.400 0.051 0.000 0.810 36 E CB -0.200 29.517 29.700 0.028 0.000 0.742 36 E HN 0.649 nan 8.360 nan 0.000 0.466 37 E N 0.521 120.747 120.200 0.043 0.000 2.494 37 E HA -0.003 4.345 4.350 -0.004 0.000 0.193 37 E C -0.152 176.470 176.600 0.036 0.000 1.074 37 E CA -0.169 56.251 56.400 0.033 0.000 0.867 37 E CB 0.029 29.747 29.700 0.029 0.000 0.924 37 E HN 0.184 nan 8.360 nan 0.000 0.502 38 N N 1.637 120.367 118.700 0.049 0.000 2.747 38 N HA -0.173 4.564 4.740 -0.004 0.000 0.249 38 N C -0.989 174.537 175.510 0.027 0.000 1.107 38 N CA 0.979 54.050 53.050 0.036 0.000 0.707 38 N CB -1.114 37.380 38.487 0.011 0.000 1.054 38 N HN 0.415 nan 8.380 nan 0.000 0.555 39 E N 0.027 120.265 120.200 0.063 0.000 2.166 39 E HA 0.481 4.828 4.350 -0.004 0.000 0.275 39 E C 0.759 177.421 176.600 0.103 0.000 0.941 39 E CA -0.606 55.831 56.400 0.061 0.000 0.784 39 E CB 1.146 30.893 29.700 0.078 0.000 1.115 39 E HN 0.282 nan 8.360 nan 0.000 0.399 40 G N 1.830 110.630 108.800 0.001 0.000 2.406 40 G HA2 0.244 4.202 3.960 -0.004 0.000 0.251 40 G HA3 0.244 4.202 3.960 -0.004 0.000 0.251 40 G C -0.010 174.921 174.900 0.051 0.000 1.271 40 G CA -0.150 44.906 45.100 -0.075 0.000 0.859 40 G HN 0.633 nan 8.290 nan 0.000 0.540 41 F N -0.923 119.003 119.950 -0.040 0.000 2.880 41 F HA 0.565 5.090 4.527 -0.003 0.000 0.346 41 F C 0.216 175.996 175.800 -0.033 0.000 1.054 41 F CA -1.307 56.678 58.000 -0.025 0.000 1.151 41 F CB 0.109 39.091 39.000 -0.030 0.000 1.066 41 F HN 0.498 nan 8.300 nan 0.000 0.566 42 c N 0.477 118.710 118.600 -0.612 0.000 3.311 42 c HA 0.794 5.362 4.570 -0.004 0.000 0.325 42 c C 0.600 174.504 174.090 -0.311 0.000 1.352 42 c CA -0.528 55.574 56.329 -0.379 0.000 1.308 42 c CB 1.210 43.453 42.510 -0.445 0.000 1.619 42 c HN 0.684 nan 8.230 nan 0.000 0.469 43 G N -0.164 108.551 108.800 -0.142 0.000 2.705 43 G HA2 0.833 4.791 3.960 -0.004 0.000 0.299 43 G HA3 0.833 4.791 3.960 -0.004 0.000 0.299 43 G C -0.384 174.482 174.900 -0.057 0.000 1.315 43 G CA 0.130 45.201 45.100 -0.049 0.000 1.045 43 G HN 1.354 nan 8.290 nan 0.000 0.517 44 G N -2.100 106.712 108.800 0.021 0.000 2.649 44 G HA2 0.567 4.524 3.960 -0.004 0.000 0.290 44 G HA3 0.567 4.524 3.960 -0.004 0.000 0.290 44 G C -1.381 173.590 174.900 0.117 0.000 1.426 44 G CA -0.378 44.752 45.100 0.049 0.000 0.794 44 G HN 0.673 nan 8.290 nan 0.000 0.483 45 T N 0.959 115.598 114.554 0.142 0.000 2.841 45 T HA 0.457 4.804 4.350 -0.004 0.000 0.285 45 T C 0.178 174.989 174.700 0.185 0.000 0.991 45 T CA -0.216 61.997 62.100 0.190 0.000 0.966 45 T CB 1.297 70.269 68.868 0.173 0.000 0.962 45 T HN 0.425 nan 8.240 nan 0.000 0.438 46 I N 3.935 124.631 120.570 0.210 0.000 2.517 46 I HA 0.079 4.247 4.170 -0.004 0.000 0.285 46 I C 1.057 177.284 176.117 0.184 0.000 1.106 46 I CA 0.099 61.516 61.300 0.194 0.000 1.402 46 I CB 0.564 38.682 38.000 0.195 0.000 1.399 46 I HN 0.604 nan 8.210 nan 0.000 0.535 47 L N 5.147 126.489 121.223 0.198 0.000 2.470 47 L HA 0.171 4.509 4.340 -0.004 0.000 0.219 47 L C 0.763 177.753 176.870 0.200 0.000 1.071 47 L CA 0.251 55.198 54.840 0.178 0.000 0.850 47 L CB -0.082 42.093 42.059 0.193 0.000 1.040 47 L HN 0.814 nan 8.230 nan 0.000 0.475 48 S N -2.008 113.864 115.700 0.287 0.000 2.683 48 S HA 0.072 4.540 4.470 -0.004 0.000 0.269 48 S C 0.368 175.200 174.600 0.386 0.000 1.165 48 S CA -0.313 58.106 58.200 0.366 0.000 0.840 48 S CB 1.093 64.506 63.200 0.355 0.000 1.169 48 S HN 0.252 nan 8.310 nan 0.000 0.490 49 E N 0.149 120.523 120.200 0.289 0.000 2.204 49 E HA -0.103 4.245 4.350 -0.004 0.000 0.195 49 E C 0.666 177.045 176.600 -0.368 0.000 0.990 49 E CA 1.349 57.639 56.400 -0.182 0.000 0.821 49 E CB -0.478 28.938 29.700 -0.474 0.000 0.750 49 E HN 0.561 nan 8.360 nan 0.000 0.477 50 F N -0.655 119.281 119.950 -0.023 0.000 2.720 50 F HA 0.282 4.807 4.527 -0.004 0.000 0.301 50 F C -0.018 175.502 175.800 -0.468 0.000 1.103 50 F CA -0.137 57.703 58.000 -0.268 0.000 1.291 50 F CB 0.561 39.325 39.000 -0.393 0.000 1.086 50 F HN -0.130 nan 8.300 nan 0.000 0.592 51 Y N 0.491 120.905 120.300 0.189 0.000 2.409 51 Y HA 0.559 5.106 4.550 -0.005 0.000 0.343 51 Y C -0.186 175.787 175.900 0.123 0.000 0.973 51 Y CA -1.485 56.704 58.100 0.148 0.000 1.064 51 Y CB 1.476 40.020 38.460 0.140 0.000 1.207 51 Y HN -0.352 nan 8.280 nan 0.000 0.452 52 I N 4.226 124.952 120.570 0.261 0.000 2.509 52 I HA 0.302 4.469 4.170 -0.004 0.000 0.293 52 I C -0.914 175.328 176.117 0.208 0.000 1.020 52 I CA -0.973 60.445 61.300 0.197 0.000 1.088 52 I CB 1.732 39.817 38.000 0.142 0.000 1.267 52 I HN 0.436 nan 8.210 nan 0.000 0.430 53 L N 5.231 126.562 121.223 0.181 0.000 2.295 53 L HA 0.706 5.043 4.340 -0.004 0.000 0.285 53 L C 0.025 176.962 176.870 0.112 0.000 1.035 53 L CA 0.726 55.667 54.840 0.168 0.000 0.806 53 L CB 1.504 43.666 42.059 0.173 0.000 1.214 53 L HN 0.816 nan 8.230 nan 0.000 0.426 54 T N 2.923 117.522 114.554 0.075 0.000 2.647 54 T HA 0.808 5.155 4.350 -0.004 0.000 0.295 54 T C -1.434 173.224 174.700 -0.070 0.000 1.126 54 T CA -0.070 62.025 62.100 -0.009 0.000 1.040 54 T CB 1.177 70.010 68.868 -0.059 0.000 1.472 54 T HN 0.827 nan 8.240 nan 0.000 0.500 55 A N 0.583 123.298 122.820 -0.176 0.000 2.301 55 A HA 0.733 5.050 4.320 -0.004 0.000 0.312 55 A C 1.414 178.771 177.584 -0.378 0.000 1.182 55 A CA 0.221 52.098 52.037 -0.266 0.000 0.826 55 A CB 0.460 19.248 19.000 -0.353 0.000 1.134 55 A HN 1.162 nan 8.150 nan 0.000 0.501 56 A N 1.410 123.966 122.820 -0.439 0.000 1.940 56 A HA -0.194 4.123 4.320 -0.004 0.000 0.219 56 A C 1.837 178.999 177.584 -0.703 0.000 1.176 56 A CA 1.922 53.605 52.037 -0.590 0.000 0.631 56 A CB -1.053 17.488 19.000 -0.765 0.000 0.814 56 A HN 1.117 nan 8.150 nan 0.000 0.446 57 H N -1.634 116.931 119.070 -0.842 0.000 2.489 57 H HA -0.107 4.447 4.556 -0.004 0.000 0.293 57 H C 1.838 177.123 175.328 -0.072 0.000 1.066 57 H CA 1.482 57.252 56.048 -0.464 0.000 1.305 57 H CB -0.758 28.576 29.762 -0.715 0.000 1.386 57 H HN 0.421 nan 8.280 nan 0.000 0.551 58 c N 1.297 119.566 118.600 -0.552 0.000 2.432 58 c HA 0.009 4.577 4.570 -0.004 0.000 0.282 58 c C 2.837 176.867 174.090 -0.099 0.000 1.388 58 c CA 0.248 56.415 56.329 -0.269 0.000 1.777 58 c CB -0.996 41.307 42.510 -0.345 0.000 1.882 58 c HN 0.528 nan 8.230 nan 0.000 0.520 59 L N -1.128 119.995 121.223 -0.168 0.000 2.622 59 L HA -0.041 4.297 4.340 -0.004 0.000 0.233 59 L C 0.298 177.004 176.870 -0.273 0.000 1.156 59 L CA 0.835 55.550 54.840 -0.207 0.000 0.866 59 L CB -0.472 41.435 42.059 -0.253 0.000 0.980 59 L HN 0.429 nan 8.230 nan 0.000 0.448 60 Y N 0.463 120.754 120.300 -0.016 0.000 2.696 60 Y HA 0.467 5.017 4.550 0.000 0.000 0.378 60 Y C 1.147 177.028 175.900 -0.032 0.000 1.012 60 Y CA -1.028 57.083 58.100 0.018 0.000 1.396 60 Y CB -0.267 38.237 38.460 0.074 0.000 1.415 60 Y HN 0.034 nan 8.280 nan 0.000 0.569 61 A N 0.852 123.437 122.820 -0.392 0.000 2.630 61 A HA -0.171 4.146 4.320 -0.004 0.000 0.231 61 A C 1.298 178.861 177.584 -0.034 0.000 1.023 61 A CA 0.614 52.446 52.037 -0.342 0.000 0.773 61 A CB 0.396 19.011 19.000 -0.643 0.000 0.923 61 A HN 0.796 nan 8.150 nan 0.000 0.497 62 K N 0.704 121.103 120.400 -0.003 0.000 2.137 62 K HA 0.013 4.331 4.320 -0.004 0.000 0.202 62 K C 1.089 177.727 176.600 0.065 0.000 1.052 62 K CA 1.150 57.456 56.287 0.033 0.000 0.961 62 K CB 0.192 32.696 32.500 0.008 0.000 0.741 62 K HN 0.692 nan 8.250 nan 0.000 0.452 63 R N 0.533 121.079 120.500 0.076 0.000 2.575 63 R HA 0.308 4.646 4.340 -0.004 0.000 0.293 63 R C -1.637 174.759 176.300 0.160 0.000 0.983 63 R CA -0.617 55.500 56.100 0.028 0.000 0.887 63 R CB 1.036 31.328 30.300 -0.014 0.000 1.184 63 R HN -0.048 nan 8.270 nan 0.000 0.445 64 F N 0.339 120.331 119.950 0.070 0.000 2.662 64 F HA 0.636 5.160 4.527 -0.005 0.000 0.312 64 F C -1.399 174.455 175.800 0.090 0.000 1.113 64 F CA -1.106 56.978 58.000 0.139 0.000 0.951 64 F CB 1.422 40.611 39.000 0.316 0.000 1.344 64 F HN 0.269 nan 8.300 nan 0.000 0.462 65 K N 0.797 121.361 120.400 0.273 0.000 2.378 65 K HA 0.826 5.144 4.320 -0.004 0.000 0.244 65 K C -1.758 174.983 176.600 0.234 0.000 1.039 65 K CA -1.334 55.042 56.287 0.149 0.000 0.863 65 K CB 2.820 35.367 32.500 0.077 0.000 1.326 65 K HN 0.503 nan 8.250 nan 0.000 0.460 66 V N 1.510 121.524 119.914 0.166 0.000 2.448 66 V HA 0.402 4.520 4.120 -0.004 0.000 0.295 66 V C -0.463 175.699 176.094 0.112 0.000 1.025 66 V CA -0.811 61.572 62.300 0.138 0.000 0.859 66 V CB 1.481 33.389 31.823 0.141 0.000 0.988 66 V HN 0.590 nan 8.190 nan 0.000 0.431 67 R N 3.287 123.819 120.500 0.052 0.000 2.407 67 R HA 0.805 5.143 4.340 -0.004 0.000 0.303 67 R C -0.936 175.395 176.300 0.053 0.000 0.981 67 R CA -0.369 55.756 56.100 0.041 0.000 0.905 67 R CB 1.828 32.106 30.300 -0.037 0.000 1.099 67 R HN 0.691 nan 8.270 nan 0.000 0.459 68 V N 0.596 120.560 119.914 0.084 0.000 3.001 68 V HA 0.795 4.913 4.120 -0.004 0.000 0.314 68 V C 0.559 176.692 176.094 0.065 0.000 1.099 68 V CA 0.112 62.457 62.300 0.076 0.000 0.989 68 V CB 1.556 33.425 31.823 0.077 0.000 1.040 68 V HN 0.946 nan 8.190 nan 0.000 0.434 69 G N 1.757 110.588 108.800 0.051 0.000 2.179 69 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.260 69 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.260 69 G C -0.115 174.809 174.900 0.039 0.000 0.977 69 G CA 0.613 45.732 45.100 0.032 0.000 0.641 69 G HN 1.296 nan 8.290 nan 0.000 0.533 70 D N -0.776 119.667 120.400 0.072 0.000 2.198 70 D HA 0.672 5.309 4.640 -0.004 0.000 0.245 70 D C 1.418 177.861 176.300 0.237 0.000 1.079 70 D CA -0.588 53.470 54.000 0.097 0.000 0.854 70 D CB 0.497 41.312 40.800 0.025 0.000 1.148 70 D HN 0.193 nan 8.370 nan 0.000 0.456 71 R N 2.058 122.667 120.500 0.182 0.000 2.394 71 R HA 0.175 4.512 4.340 -0.004 0.000 0.220 71 R C -0.118 176.319 176.300 0.229 0.000 0.887 71 R CA -0.239 55.960 56.100 0.164 0.000 1.034 71 R CB 0.403 30.710 30.300 0.012 0.000 1.179 71 R HN 0.271 nan 8.270 nan 0.000 0.561 72 N N 0.656 119.469 118.700 0.189 0.000 2.540 72 N HA 0.004 4.742 4.740 -0.004 0.000 0.275 72 N C 0.364 175.933 175.510 0.098 0.000 1.053 72 N CA -0.115 53.023 53.050 0.147 0.000 0.876 72 N CB 1.736 40.264 38.487 0.070 0.000 1.284 72 N HN -0.010 nan 8.380 nan 0.000 0.518 73 T N -0.137 114.469 114.554 0.087 0.000 3.098 73 T HA -0.012 4.336 4.350 -0.004 0.000 0.266 73 T C 0.685 175.381 174.700 -0.008 0.000 1.145 73 T CA 1.067 63.151 62.100 -0.027 0.000 1.092 73 T CB -0.070 68.742 68.868 -0.094 0.000 0.908 73 T HN 0.558 nan 8.240 nan 0.000 0.526 74 E N 0.524 120.735 120.200 0.019 0.000 2.463 74 E HA 0.184 4.532 4.350 -0.004 0.000 0.193 74 E C 0.121 176.727 176.600 0.009 0.000 1.041 74 E CA -0.028 56.380 56.400 0.013 0.000 0.879 74 E CB 0.307 30.019 29.700 0.020 0.000 0.997 74 E HN 0.644 nan 8.360 nan 0.000 0.478 75 Q N 0.298 120.104 119.800 0.010 0.000 2.315 75 Q HA 0.248 4.586 4.340 -0.004 0.000 0.273 75 Q C -0.714 175.288 176.000 0.002 0.000 1.053 75 Q CA -0.546 55.260 55.803 0.006 0.000 0.817 75 Q CB 2.471 31.216 28.738 0.010 0.000 1.326 75 Q HN -0.025 nan 8.270 nan 0.000 0.423 80 E N 0.744 120.952 120.200 0.013 0.000 2.418 80 E HA 0.589 4.937 4.350 -0.004 0.000 0.261 80 E C 0.278 176.887 176.600 0.016 0.000 1.070 80 E CA 1.043 57.454 56.400 0.018 0.000 0.931 80 E CB 1.265 30.968 29.700 0.004 0.000 0.954 80 E HN 0.723 nan 8.360 nan 0.000 0.439 81 A N 1.587 124.429 122.820 0.037 0.000 2.517 81 A HA 0.516 4.834 4.320 -0.004 0.000 0.297 81 A C -1.350 176.256 177.584 0.036 0.000 1.050 81 A CA -0.743 51.302 52.037 0.013 0.000 0.694 81 A CB 1.289 20.335 19.000 0.076 0.000 1.277 81 A HN 0.310 nan 8.150 nan 0.000 0.400 82 V N 4.022 123.884 119.914 -0.086 0.000 2.394 82 V HA 0.445 4.563 4.120 -0.004 0.000 0.282 82 V C -0.415 175.558 176.094 -0.202 0.000 1.031 82 V CA -0.344 61.923 62.300 -0.054 0.000 0.881 82 V CB 1.237 33.030 31.823 -0.050 0.000 0.982 82 V HN 0.875 nan 8.190 nan 0.000 0.451 83 H N 3.307 122.368 119.070 -0.014 0.000 2.529 83 H HA 0.448 5.001 4.556 -0.004 0.000 0.348 83 H C -0.539 174.779 175.328 -0.017 0.000 1.079 83 H CA -0.595 55.440 56.048 -0.021 0.000 1.198 83 H CB 2.207 31.954 29.762 -0.024 0.000 1.521 83 H HN 0.668 nan 8.280 nan 0.000 0.514 84 E N 1.750 121.980 120.200 0.050 0.000 2.349 84 E HA 0.247 4.594 4.350 -0.004 0.000 0.265 84 E C -0.299 176.301 176.600 -0.001 0.000 1.064 84 E CA -0.766 55.632 56.400 -0.003 0.000 0.886 84 E CB 1.910 31.589 29.700 -0.035 0.000 1.036 84 E HN 0.177 nan 8.360 nan 0.000 0.413 85 V N 2.426 122.290 119.914 -0.083 0.000 2.465 85 V HA 0.007 4.125 4.120 -0.004 0.000 0.279 85 V C 1.185 177.226 176.094 -0.088 0.000 1.045 85 V CA 0.090 62.336 62.300 -0.090 0.000 0.938 85 V CB 1.222 32.920 31.823 -0.208 0.000 0.986 85 V HN 0.817 nan 8.190 nan 0.000 0.467 86 E N 3.844 124.013 120.200 -0.051 0.000 2.057 86 E HA 0.060 4.407 4.350 -0.004 0.000 0.190 86 E C -0.071 176.497 176.600 -0.054 0.000 0.969 86 E CA 0.725 57.093 56.400 -0.053 0.000 0.812 86 E CB 0.707 30.378 29.700 -0.047 0.000 0.777 86 E HN 0.517 nan 8.360 nan 0.000 0.455 87 V N 1.775 121.665 119.914 -0.039 0.000 2.656 87 V HA 0.314 4.432 4.120 -0.004 0.000 0.307 87 V C -0.613 175.494 176.094 0.022 0.000 1.051 87 V CA -0.882 61.410 62.300 -0.014 0.000 0.893 87 V CB 1.914 33.734 31.823 -0.004 0.000 0.999 87 V HN -0.012 nan 8.190 nan 0.000 0.426 88 V N 5.862 125.795 119.914 0.033 0.000 2.370 88 V HA 0.512 4.629 4.120 -0.004 0.000 0.283 88 V C -0.247 175.901 176.094 0.091 0.000 1.023 88 V CA -0.301 62.049 62.300 0.084 0.000 0.857 88 V CB 1.545 33.421 31.823 0.089 0.000 0.985 88 V HN 0.703 nan 8.190 nan 0.000 0.443 89 I N 5.256 125.904 120.570 0.131 0.000 2.405 89 I HA 0.427 4.595 4.170 -0.004 0.000 0.280 89 I C 0.072 176.357 176.117 0.279 0.000 1.027 89 I CA -0.326 61.057 61.300 0.139 0.000 1.161 89 I CB 1.001 39.024 38.000 0.038 0.000 1.300 89 I HN 0.510 nan 8.210 nan 0.000 0.463 90 K N 5.146 125.693 120.400 0.245 0.000 2.130 90 K HA 0.258 4.576 4.320 -0.004 0.000 0.268 90 K C -0.155 176.660 176.600 0.360 0.000 0.983 90 K CA -0.642 55.794 56.287 0.249 0.000 0.893 90 K CB 0.998 33.578 32.500 0.134 0.000 1.066 90 K HN 0.490 nan 8.250 nan 0.000 0.450 91 H N 3.956 123.129 119.070 0.171 0.000 2.975 91 H HA -0.039 4.514 4.556 -0.005 0.000 0.303 91 H C 0.685 176.083 175.328 0.117 0.000 1.023 91 H CA 0.509 56.590 56.048 0.055 0.000 1.473 91 H CB 0.850 30.352 29.762 -0.434 0.000 1.498 91 H HN 0.707 nan 8.280 nan 0.000 0.549 92 N N 4.436 123.202 118.700 0.110 0.000 2.519 92 N HA -0.150 4.588 4.740 -0.004 0.000 0.186 92 N C 0.845 176.429 175.510 0.123 0.000 1.062 92 N CA 0.897 54.024 53.050 0.129 0.000 0.910 92 N CB -0.137 38.386 38.487 0.060 0.000 0.958 92 N HN 0.540 nan 8.380 nan 0.000 0.445 93 R N -1.054 119.550 120.500 0.174 0.000 2.359 93 R HA 0.176 4.514 4.340 -0.004 0.000 0.231 93 R C -0.280 175.963 176.300 -0.095 0.000 0.913 93 R CA -0.570 55.395 56.100 -0.224 0.000 1.075 93 R CB -0.178 29.529 30.300 -0.988 0.000 1.087 93 R HN 0.156 nan 8.270 nan 0.000 0.515 94 F N 2.038 122.013 119.950 0.041 0.000 2.607 94 F HA 0.003 4.530 4.527 0.001 0.000 0.374 94 F C -0.244 175.612 175.800 0.094 0.000 1.104 94 F CA 0.392 58.456 58.000 0.106 0.000 1.296 94 F CB 0.678 39.740 39.000 0.103 0.000 1.085 94 F HN -0.190 nan 8.300 nan 0.000 0.584 95 T N 7.094 121.114 114.554 -0.891 0.000 2.840 95 T HA 0.235 4.583 4.350 -0.004 0.000 0.287 95 T C 0.783 174.921 174.700 -0.936 0.000 0.991 95 T CA -0.876 60.793 62.100 -0.719 0.000 0.964 95 T CB 1.690 70.404 68.868 -0.256 0.000 0.954 95 T HN 0.627 nan 8.240 nan 0.000 0.438 96 K N 1.383 121.349 120.400 -0.724 0.000 2.280 96 K HA -0.105 4.213 4.320 -0.004 0.000 0.202 96 K C 1.672 178.190 176.600 -0.136 0.000 1.047 96 K CA 1.169 57.279 56.287 -0.296 0.000 0.942 96 K CB 0.224 32.612 32.500 -0.187 0.000 0.739 96 K HN 0.644 nan 8.250 nan 0.000 0.457 97 E N -0.412 119.673 120.200 -0.192 0.000 2.158 97 E HA -0.090 4.258 4.350 -0.004 0.000 0.191 97 E C 1.580 178.059 176.600 -0.202 0.000 0.982 97 E CA 1.539 57.839 56.400 -0.166 0.000 0.823 97 E CB 0.268 29.898 29.700 -0.116 0.000 0.766 97 E HN 0.397 nan 8.360 nan 0.000 0.468 98 T N -3.841 110.608 114.554 -0.175 0.000 3.004 98 T HA 0.022 4.370 4.350 -0.004 0.000 0.266 98 T C 0.214 174.812 174.700 -0.170 0.000 0.986 98 T CA -0.448 61.535 62.100 -0.196 0.000 0.902 98 T CB 0.127 68.960 68.868 -0.057 0.000 1.118 98 T HN 0.040 nan 8.240 nan 0.000 0.522 99 Y N 1.136 121.270 120.300 -0.276 0.000 4.409 99 Y HA -0.136 4.410 4.550 -0.007 0.000 0.228 99 Y C 0.344 176.333 175.900 0.148 0.000 1.108 99 Y CA 0.017 58.100 58.100 -0.028 0.000 1.955 99 Y CB -2.514 35.869 38.460 -0.129 0.000 1.615 99 Y HN 0.456 nan 8.280 nan 0.000 0.665 100 D N -0.426 120.095 120.400 0.202 0.000 2.372 100 D HA 0.275 4.913 4.640 -0.004 0.000 0.243 100 D C 0.585 177.087 176.300 0.336 0.000 1.121 100 D CA 0.359 54.472 54.000 0.187 0.000 0.898 100 D CB 0.073 40.974 40.800 0.169 0.000 1.202 100 D HN 0.069 nan 8.370 nan 0.000 0.428 101 F N 0.177 120.193 119.950 0.111 0.000 3.074 101 F HA -0.239 4.285 4.527 -0.005 0.000 0.287 101 F C 0.466 176.216 175.800 -0.083 0.000 0.932 101 F CA 0.331 58.259 58.000 -0.119 0.000 0.995 101 F CB -1.393 37.422 39.000 -0.307 0.000 0.966 101 F HN 0.324 nan 8.300 nan 0.000 0.721 102 D N 2.192 122.674 120.400 0.135 0.000 2.498 102 D HA 0.456 5.094 4.640 -0.004 0.000 0.229 102 D C -0.027 176.162 176.300 -0.186 0.000 1.188 102 D CA 0.444 54.476 54.000 0.053 0.000 1.028 102 D CB 0.027 40.931 40.800 0.174 0.000 1.087 102 D HN 0.453 nan 8.370 nan 0.000 0.510 103 I N 1.020 121.401 120.570 -0.314 0.000 2.775 103 I HA 0.630 4.798 4.170 -0.004 0.000 0.295 103 I C -1.909 174.087 176.117 -0.202 0.000 1.287 103 I CA -0.555 60.541 61.300 -0.340 0.000 1.029 103 I CB 1.684 39.278 38.000 -0.677 0.000 1.282 103 I HN 0.263 nan 8.210 nan 0.000 0.426 104 A N 5.994 128.810 122.820 -0.007 0.000 2.549 104 A HA 0.814 5.131 4.320 -0.004 0.000 0.297 104 A C -2.004 175.744 177.584 0.274 0.000 1.061 104 A CA -0.501 51.646 52.037 0.183 0.000 0.690 104 A CB 2.031 21.068 19.000 0.062 0.000 1.287 104 A HN 0.407 nan 8.150 nan 0.000 0.402 105 V N 2.114 122.234 119.914 0.344 0.000 2.495 105 V HA 0.512 4.630 4.120 -0.004 0.000 0.298 105 V C -0.588 175.653 176.094 0.245 0.000 1.031 105 V CA -0.371 62.098 62.300 0.282 0.000 0.871 105 V CB 1.508 33.471 31.823 0.233 0.000 0.988 105 V HN 0.729 nan 8.190 nan 0.000 0.432 106 L N 4.971 126.341 121.223 0.245 0.000 2.322 106 L HA 0.648 4.986 4.340 -0.004 0.000 0.281 106 L C 0.078 177.024 176.870 0.127 0.000 1.014 106 L CA -0.533 54.419 54.840 0.186 0.000 0.815 106 L CB 1.536 43.709 42.059 0.190 0.000 1.247 106 L HN 0.554 nan 8.230 nan 0.000 0.421 107 R N 3.655 124.165 120.500 0.016 0.000 2.265 107 R HA 0.584 4.922 4.340 -0.004 0.000 0.319 107 R C -0.932 175.299 176.300 -0.114 0.000 1.006 107 R CA -0.576 55.371 56.100 -0.254 0.000 0.880 107 R CB 0.917 31.066 30.300 -0.251 0.000 1.077 107 R HN 0.615 nan 8.270 nan 0.000 0.454 108 L N 4.377 125.561 121.223 -0.064 0.000 2.421 108 L HA 0.248 4.586 4.340 -0.004 0.000 0.263 108 L C 1.456 178.411 176.870 0.141 0.000 1.122 108 L CA -0.371 54.499 54.840 0.050 0.000 0.804 108 L CB 1.100 43.171 42.059 0.021 0.000 1.150 108 L HN 0.673 nan 8.230 nan 0.000 0.457 109 K N -0.144 120.324 120.400 0.114 0.000 2.103 109 K HA -0.029 4.289 4.320 -0.004 0.000 0.204 109 K C 0.388 177.118 176.600 0.216 0.000 1.052 109 K CA 1.098 57.453 56.287 0.114 0.000 0.945 109 K CB 0.022 32.550 32.500 0.048 0.000 0.722 109 K HN 0.793 nan 8.250 nan 0.000 0.443 110 T N -0.027 114.656 114.554 0.214 0.000 2.876 110 T HA 0.357 4.705 4.350 -0.004 0.000 0.289 110 T C -2.904 171.751 174.700 -0.075 0.000 1.014 110 T CA -2.482 59.707 62.100 0.148 0.000 0.986 110 T CB 2.360 71.273 68.868 0.076 0.000 1.021 110 T HN -0.193 nan 8.240 nan 0.000 0.458 111 P HA 0.343 nan 4.420 nan 0.000 0.275 111 P C -0.311 176.709 177.300 -0.466 0.000 1.228 111 P CA -0.572 61.961 63.100 -0.946 0.000 0.786 111 P CB 0.754 31.778 31.700 -1.127 0.000 0.927 112 I N 1.387 121.590 120.570 -0.611 0.000 2.529 112 I HA 0.077 4.245 4.170 -0.004 0.000 0.284 112 I C 0.972 176.756 176.117 -0.555 0.000 1.082 112 I CA 0.354 61.356 61.300 -0.496 0.000 1.406 112 I CB 0.343 38.099 38.000 -0.407 0.000 1.405 112 I HN 0.202 nan 8.210 nan 0.000 0.548 113 T N 6.851 121.230 114.554 -0.290 0.000 2.728 113 T HA 0.363 4.710 4.350 -0.004 0.000 0.296 113 T C -0.197 174.415 174.700 -0.147 0.000 0.940 113 T CA -0.335 61.593 62.100 -0.285 0.000 1.013 113 T CB -0.074 68.725 68.868 -0.115 0.000 0.912 113 T HN 0.065 nan 8.240 nan 0.000 0.484 114 F N 4.451 124.385 119.950 -0.027 0.000 2.459 114 F HA 0.588 5.112 4.527 -0.004 0.000 0.346 114 F C 1.270 177.061 175.800 -0.015 0.000 1.128 114 F CA -0.917 57.072 58.000 -0.018 0.000 1.268 114 F CB 0.393 39.388 39.000 -0.008 0.000 1.161 114 F HN 0.593 nan 8.300 nan 0.000 0.583 115 R N 0.974 121.585 120.500 0.186 0.000 2.944 115 R HA 0.423 4.761 4.340 -0.004 0.000 0.270 115 R C -1.402 174.920 176.300 0.037 0.000 0.989 115 R CA -1.163 54.987 56.100 0.083 0.000 0.853 115 R CB 0.966 31.299 30.300 0.055 0.000 1.430 115 R HN 0.521 nan 8.270 nan 0.000 0.450 116 M N 2.278 121.883 119.600 0.008 0.000 2.260 116 M HA 0.069 4.547 4.480 -0.004 0.000 0.348 116 M C -0.200 176.077 176.300 -0.038 0.000 1.342 116 M CA 1.190 56.474 55.300 -0.026 0.000 1.040 116 M CB 0.018 32.602 32.600 -0.027 0.000 1.810 116 M HN 0.777 nan 8.290 nan 0.000 0.453 117 N N 1.421 120.069 118.700 -0.086 0.000 2.909 117 N HA -0.143 4.595 4.740 -0.004 0.000 0.242 117 N C -1.382 174.072 175.510 -0.094 0.000 0.975 117 N CA 0.755 53.734 53.050 -0.118 0.000 0.921 117 N CB -1.201 37.238 38.487 -0.081 0.000 1.112 117 N HN 0.458 nan 8.380 nan 0.000 0.581 118 V N 0.107 119.997 119.914 -0.040 0.000 2.509 118 V HA 0.832 4.950 4.120 -0.004 0.000 0.289 118 V C -0.169 175.960 176.094 0.059 0.000 1.026 118 V CA -0.235 62.090 62.300 0.042 0.000 0.872 118 V CB 1.667 33.568 31.823 0.130 0.000 1.017 118 V HN 0.389 nan 8.190 nan 0.000 0.436 119 A N 6.717 129.496 122.820 -0.068 0.000 2.605 119 A HA 0.991 5.308 4.320 -0.004 0.000 0.294 119 A C -3.295 174.181 177.584 -0.181 0.000 1.062 119 A CA -1.277 50.568 52.037 -0.320 0.000 0.682 119 A CB 2.429 21.308 19.000 -0.202 0.000 1.278 119 A HN 0.460 nan 8.150 nan 0.000 0.410 120 P HA 0.517 nan 4.420 nan 0.000 0.279 120 P C -0.184 177.163 177.300 0.079 0.000 1.252 120 P CA -0.004 63.053 63.100 -0.073 0.000 0.811 120 P CB 1.439 33.040 31.700 -0.165 0.000 1.035 121 A N 1.554 124.399 122.820 0.041 0.000 2.302 121 A HA 0.412 4.730 4.320 -0.004 0.000 0.285 121 A C 0.126 177.598 177.584 -0.187 0.000 1.105 121 A CA -0.408 51.455 52.037 -0.289 0.000 0.816 121 A CB -0.052 18.632 19.000 -0.527 0.000 1.067 121 A HN 0.623 nan 8.150 nan 0.000 0.489 122 C N 1.310 120.438 119.300 -0.288 0.000 2.536 122 C HA 0.488 4.946 4.460 -0.004 0.000 0.396 122 C C 0.894 175.926 174.990 0.071 0.000 1.279 122 C CA -0.317 58.605 59.018 -0.161 0.000 2.148 122 C CB -0.763 26.716 27.740 -0.435 0.000 2.584 122 C HN 0.736 nan 8.230 nan 0.000 0.579 123 L N 1.383 122.696 121.223 0.149 0.000 2.569 123 L HA 0.458 4.795 4.340 -0.004 0.000 0.247 123 L C 0.434 177.487 176.870 0.305 0.000 1.135 123 L CA -0.437 54.532 54.840 0.214 0.000 0.812 123 L CB 0.405 42.553 42.059 0.148 0.000 1.431 123 L HN 0.643 nan 8.230 nan 0.000 0.499 124 E N -0.369 119.884 120.200 0.088 0.000 2.202 124 E HA 0.229 4.576 4.350 -0.004 0.000 0.272 124 E C 0.193 176.847 176.600 0.090 0.000 0.951 124 E CA -0.571 55.869 56.400 0.067 0.000 0.813 124 E CB 2.302 32.009 29.700 0.011 0.000 1.151 124 E HN 0.351 nan 8.360 nan 0.000 0.398 125 R N 2.069 122.602 120.500 0.054 0.000 2.082 125 R HA -0.208 4.130 4.340 -0.004 0.000 0.234 125 R C 1.014 177.310 176.300 -0.007 0.000 1.136 125 R CA 2.032 58.145 56.100 0.022 0.000 0.935 125 R CB -0.038 30.269 30.300 0.013 0.000 0.842 125 R HN 0.571 nan 8.270 nan 0.000 0.430 126 D N -0.627 119.777 120.400 0.007 0.000 2.123 126 D HA -0.205 4.433 4.640 -0.004 0.000 0.196 126 D C 1.471 177.752 176.300 -0.032 0.000 0.992 126 D CA 1.177 55.166 54.000 -0.019 0.000 0.833 126 D CB -0.395 40.405 40.800 -0.001 0.000 0.954 126 D HN 0.412 nan 8.370 nan 0.000 0.455 127 W N 1.723 122.915 121.300 -0.180 0.000 2.388 127 W HA -0.033 4.625 4.660 -0.004 0.000 0.294 127 W C 2.312 178.645 176.519 -0.310 0.000 1.212 127 W CA 1.963 59.160 57.345 -0.247 0.000 1.271 127 W CB -0.271 29.030 29.460 -0.266 0.000 1.126 127 W HN -0.056 nan 8.180 nan 0.000 0.535 128 A N 0.428 123.118 122.820 -0.217 0.000 1.902 128 A HA -0.238 4.080 4.320 -0.004 0.000 0.217 128 A C 1.829 179.139 177.584 -0.457 0.000 1.181 128 A CA 1.997 53.782 52.037 -0.420 0.000 0.623 128 A CB -0.858 18.047 19.000 -0.159 0.000 0.818 128 A HN 0.480 nan 8.150 nan 0.000 0.443 129 E N 0.316 120.325 120.200 -0.318 0.000 2.077 129 E HA -0.119 4.228 4.350 -0.004 0.000 0.193 129 E C 1.687 178.067 176.600 -0.367 0.000 0.989 129 E CA 1.315 57.530 56.400 -0.308 0.000 0.800 129 E CB -0.217 29.360 29.700 -0.205 0.000 0.746 129 E HN 0.708 nan 8.360 nan 0.000 0.452 130 S N 0.632 116.105 115.700 -0.379 0.000 2.859 130 S HA 0.048 4.516 4.470 -0.004 0.000 0.245 130 S C 1.090 175.388 174.600 -0.504 0.000 1.008 130 S CA -0.081 57.895 58.200 -0.372 0.000 1.089 130 S CB -0.167 62.865 63.200 -0.280 0.000 0.798 130 S HN 0.179 nan 8.310 nan 0.000 0.477 131 M N -0.026 119.186 119.600 -0.647 0.000 2.801 131 M HA -0.236 4.242 4.480 -0.004 0.000 0.148 131 M C 1.325 177.031 176.300 -0.990 0.000 0.695 131 M CA 2.078 56.803 55.300 -0.957 0.000 0.559 131 M CB -3.271 28.907 32.600 -0.704 0.000 2.057 131 M HN 0.822 nan 8.290 nan 0.000 0.278 132 T N -2.815 111.360 114.554 -0.632 0.000 3.086 132 T HA 0.181 4.529 4.350 -0.004 0.000 0.250 132 T C 0.881 175.389 174.700 -0.320 0.000 1.074 132 T CA -0.040 61.796 62.100 -0.440 0.000 0.988 132 T CB 0.414 69.083 68.868 -0.331 0.000 0.988 132 T HN 0.394 nan 8.240 nan 0.000 0.530 133 Q N 1.387 121.001 119.800 -0.310 0.000 2.471 133 Q HA 0.304 4.642 4.340 -0.004 0.000 0.223 133 Q C 1.048 177.071 176.000 0.038 0.000 1.045 133 Q CA 0.012 55.767 55.803 -0.081 0.000 0.956 133 Q CB 0.971 29.721 28.738 0.020 0.000 1.249 133 Q HN 0.351 nan 8.270 nan 0.000 0.549 134 K N -0.022 120.429 120.400 0.085 0.000 2.103 134 K HA -0.056 4.262 4.320 -0.004 0.000 0.204 134 K C 0.959 177.685 176.600 0.210 0.000 1.052 134 K CA 1.363 57.720 56.287 0.116 0.000 0.945 134 K CB 0.159 32.695 32.500 0.060 0.000 0.722 134 K HN 0.797 nan 8.250 nan 0.000 0.443 135 T N -2.865 111.805 114.554 0.194 0.000 2.841 135 T HA 0.647 4.995 4.350 -0.004 0.000 0.296 135 T C -0.117 174.588 174.700 0.009 0.000 1.166 135 T CA -0.864 61.276 62.100 0.067 0.000 1.007 135 T CB 2.265 71.142 68.868 0.016 0.000 1.253 135 T HN 0.116 nan 8.240 nan 0.000 0.511 136 G N -0.266 108.395 108.800 -0.233 0.000 3.015 136 G HA2 0.766 4.724 3.960 -0.004 0.000 0.281 136 G HA3 0.766 4.724 3.960 -0.004 0.000 0.281 136 G C -1.497 173.194 174.900 -0.348 0.000 1.386 136 G CA -1.162 43.719 45.100 -0.365 0.000 0.959 136 G HN 0.917 nan 8.290 nan 0.000 0.522 137 I N 0.157 120.485 120.570 -0.402 0.000 2.533 137 I HA 0.440 4.607 4.170 -0.004 0.000 0.290 137 I C -0.688 175.310 176.117 -0.199 0.000 1.056 137 I CA -1.032 60.165 61.300 -0.172 0.000 1.057 137 I CB 2.136 40.152 38.000 0.026 0.000 1.240 137 I HN 0.305 nan 8.210 nan 0.000 0.423 138 V N 5.847 125.720 119.914 -0.068 0.000 2.667 138 V HA 0.811 4.929 4.120 -0.004 0.000 0.308 138 V C -0.289 175.842 176.094 0.063 0.000 1.048 138 V CA 0.039 62.378 62.300 0.065 0.000 0.928 138 V CB 2.087 34.035 31.823 0.210 0.000 1.004 138 V HN 0.911 nan 8.190 nan 0.000 0.444 139 S N 3.766 119.516 115.700 0.082 0.000 2.588 139 S HA 1.032 5.500 4.470 -0.004 0.000 0.275 139 S C -0.384 174.215 174.600 -0.002 0.000 1.130 139 S CA -0.144 58.062 58.200 0.011 0.000 0.855 139 S CB 1.765 64.960 63.200 -0.009 0.000 1.116 139 S HN 1.964 nan 8.310 nan 0.000 0.472 140 G N -0.240 108.498 108.800 -0.103 0.000 2.313 140 G HA2 0.457 4.415 3.960 -0.004 0.000 0.296 140 G HA3 0.457 4.415 3.960 -0.004 0.000 0.296 140 G C -1.372 173.397 174.900 -0.218 0.000 1.356 140 G CA -0.837 44.210 45.100 -0.089 0.000 0.833 140 G HN 0.566 nan 8.290 nan 0.000 0.552 141 F N 1.577 121.516 119.950 -0.018 0.000 2.684 141 F HA 0.422 4.947 4.527 -0.004 0.000 0.298 141 F C 1.711 177.505 175.800 -0.011 0.000 1.120 141 F CA 0.187 58.175 58.000 -0.019 0.000 1.332 141 F CB 0.808 39.794 39.000 -0.024 0.000 0.986 141 F HN 0.642 nan 8.300 nan 0.000 0.524 142 G N 0.347 109.221 108.800 0.124 0.000 2.611 142 G HA2 0.256 4.214 3.960 -0.004 0.000 0.273 142 G HA3 0.256 4.214 3.960 -0.004 0.000 0.273 142 G C 0.116 175.049 174.900 0.055 0.000 1.305 142 G CA -0.768 44.385 45.100 0.088 0.000 1.010 142 G HN 0.149 nan 8.290 nan 0.000 0.509 143 R N -1.178 119.350 120.500 0.046 0.000 2.698 143 R HA 0.113 4.450 4.340 -0.004 0.000 0.266 143 R C 1.430 177.707 176.300 -0.038 0.000 1.026 143 R CA 0.859 56.973 56.100 0.024 0.000 1.102 143 R CB 0.265 30.592 30.300 0.045 0.000 0.978 143 R HN 0.653 nan 8.270 nan 0.000 0.436 144 T N -1.825 112.661 114.554 -0.115 0.000 3.086 144 T HA 0.127 4.475 4.350 -0.004 0.000 0.250 144 T C 0.441 174.763 174.700 -0.630 0.000 1.074 144 T CA 0.089 61.996 62.100 -0.321 0.000 0.988 144 T CB 0.066 68.728 68.868 -0.343 0.000 0.988 144 T HN 0.530 nan 8.240 nan 0.000 0.530 148 K N 0.799 121.255 120.400 0.093 0.000 2.293 148 K HA 0.652 4.970 4.320 -0.004 0.000 0.267 148 K C -0.353 176.308 176.600 0.102 0.000 1.010 148 K CA 0.066 56.398 56.287 0.075 0.000 0.875 148 K CB 1.855 34.383 32.500 0.047 0.000 1.106 148 K HN 0.255 nan 8.250 nan 0.000 0.450 149 G N 1.546 110.402 108.800 0.093 0.000 2.322 149 G HA2 0.147 4.105 3.960 -0.004 0.000 0.295 149 G HA3 0.147 4.105 3.960 -0.004 0.000 0.295 149 G C -1.791 173.159 174.900 0.083 0.000 1.369 149 G CA -1.004 44.160 45.100 0.106 0.000 0.821 149 G HN 0.513 nan 8.290 nan 0.000 0.536 150 R N 0.230 120.780 120.500 0.083 0.000 2.500 150 R HA 0.430 4.768 4.340 -0.004 0.000 0.275 150 R C 0.096 176.438 176.300 0.071 0.000 1.051 150 R CA -0.545 55.597 56.100 0.071 0.000 1.088 150 R CB 0.584 30.924 30.300 0.066 0.000 1.063 150 R HN 0.456 nan 8.270 nan 0.000 0.511 151 Q N 1.062 120.906 119.800 0.074 0.000 2.428 151 Q HA -0.017 4.321 4.340 -0.004 0.000 0.276 151 Q C -0.258 175.797 176.000 0.093 0.000 1.059 151 Q CA 0.429 56.284 55.803 0.086 0.000 0.923 151 Q CB 1.077 29.868 28.738 0.088 0.000 1.283 151 Q HN 0.590 nan 8.270 nan 0.000 0.447 152 S N 0.126 115.896 115.700 0.117 0.000 2.565 152 S HA 0.129 4.596 4.470 -0.004 0.000 0.276 152 S C 1.059 175.774 174.600 0.193 0.000 1.326 152 S CA -0.010 58.260 58.200 0.116 0.000 1.045 152 S CB 0.515 63.758 63.200 0.071 0.000 0.918 152 S HN 0.652 nan 8.310 nan 0.000 0.505 153 T N 2.141 116.782 114.554 0.145 0.000 3.100 153 T HA 0.296 4.644 4.350 -0.004 0.000 0.253 153 T C 0.501 175.346 174.700 0.243 0.000 1.118 153 T CA -0.038 62.161 62.100 0.164 0.000 1.058 153 T CB 0.013 68.933 68.868 0.088 0.000 0.953 153 T HN 0.356 nan 8.240 nan 0.000 0.515 154 R N 0.999 121.603 120.500 0.173 0.000 2.637 154 R HA 0.540 4.877 4.340 -0.004 0.000 0.291 154 R C -0.881 175.308 176.300 -0.185 0.000 0.963 154 R CA -1.488 54.652 56.100 0.066 0.000 0.901 154 R CB 1.451 31.747 30.300 -0.006 0.000 1.160 154 R HN 0.222 nan 8.270 nan 0.000 0.457 155 L N 2.607 123.542 121.223 -0.480 0.000 2.462 155 L HA 0.185 4.522 4.340 -0.004 0.000 0.272 155 L C -0.239 176.365 176.870 -0.442 0.000 1.166 155 L CA 0.916 55.197 54.840 -0.932 0.000 0.880 155 L CB 0.142 41.699 42.059 -0.836 0.000 1.142 155 L HN 0.422 nan 8.230 nan 0.000 0.473 156 K N 5.943 126.118 120.400 -0.376 0.000 2.281 156 K HA 0.756 5.074 4.320 -0.004 0.000 0.242 156 K C -0.834 175.670 176.600 -0.161 0.000 0.971 156 K CA -0.801 55.361 56.287 -0.207 0.000 0.834 156 K CB 2.121 34.533 32.500 -0.147 0.000 1.181 156 K HN 0.730 nan 8.250 nan 0.000 0.435 157 M N 0.309 119.846 119.600 -0.104 0.000 2.631 157 M HA 0.707 5.185 4.480 -0.004 0.000 0.288 157 M C -1.683 174.597 176.300 -0.033 0.000 1.260 157 M CA -1.239 54.024 55.300 -0.061 0.000 0.842 157 M CB 1.930 34.496 32.600 -0.058 0.000 1.743 157 M HN 0.442 nan 8.290 nan 0.000 0.461 158 L N 0.722 121.937 121.223 -0.012 0.000 2.565 158 L HA 0.511 4.848 4.340 -0.004 0.000 0.261 158 L C -1.377 175.489 176.870 -0.006 0.000 0.932 158 L CA -0.053 54.784 54.840 -0.004 0.000 0.878 158 L CB 2.459 44.523 42.059 0.008 0.000 1.333 158 L HN 0.962 nan 8.230 nan 0.000 0.409 159 E N 3.355 123.554 120.200 -0.003 0.000 2.290 159 E HA 0.555 4.903 4.350 -0.004 0.000 0.277 159 E C -1.168 175.423 176.600 -0.015 0.000 1.035 159 E CA -0.555 55.837 56.400 -0.013 0.000 0.873 159 E CB 1.009 30.712 29.700 0.005 0.000 1.029 159 E HN 0.557 nan 8.360 nan 0.000 0.419 160 V N 2.558 122.441 119.914 -0.052 0.000 2.443 160 V HA 0.518 4.636 4.120 -0.004 0.000 0.293 160 V C -2.621 173.427 176.094 -0.076 0.000 1.021 160 V CA -2.810 59.469 62.300 -0.035 0.000 0.848 160 V CB 1.147 32.962 31.823 -0.014 0.000 0.998 160 V HN 0.605 nan 8.190 nan 0.000 0.424 161 P HA 0.210 nan 4.420 nan 0.000 0.268 161 P C -0.832 176.460 177.300 -0.012 0.000 1.205 161 P CA 0.294 63.400 63.100 0.011 0.000 0.771 161 P CB 0.121 31.852 31.700 0.051 0.000 0.858 162 Y N 1.015 121.325 120.300 0.017 0.000 2.497 162 Y HA 0.161 4.709 4.550 -0.004 0.000 0.334 162 Y C 0.898 176.763 175.900 -0.058 0.000 1.199 162 Y CA 0.461 58.559 58.100 -0.004 0.000 1.425 162 Y CB 0.363 38.787 38.460 -0.061 0.000 1.291 162 Y HN 0.073 nan 8.280 nan 0.000 0.562 163 V N 3.363 123.314 119.914 0.062 0.000 2.483 163 V HA 0.095 4.213 4.120 -0.004 0.000 0.295 163 V C -0.319 175.720 176.094 -0.092 0.000 1.035 163 V CA -1.254 60.958 62.300 -0.148 0.000 0.896 163 V CB 1.701 33.212 31.823 -0.520 0.000 0.986 163 V HN 0.722 nan 8.190 nan 0.000 0.447 164 D N 2.602 122.937 120.400 -0.108 0.000 2.533 164 D HA -0.033 4.605 4.640 -0.004 0.000 0.236 164 D C 1.309 177.567 176.300 -0.070 0.000 1.137 164 D CA 0.481 54.438 54.000 -0.073 0.000 0.867 164 D CB 0.655 41.419 40.800 -0.059 0.000 1.170 164 D HN 0.513 nan 8.370 nan 0.000 0.474 165 R N 3.013 123.488 120.500 -0.042 0.000 2.091 165 R HA -0.231 4.107 4.340 -0.004 0.000 0.238 165 R C 1.680 177.973 176.300 -0.012 0.000 1.136 165 R CA 1.704 57.792 56.100 -0.020 0.000 0.959 165 R CB -0.178 30.113 30.300 -0.015 0.000 0.856 165 R HN 0.567 nan 8.270 nan 0.000 0.437 166 N N -0.223 118.469 118.700 -0.014 0.000 2.084 166 N HA -0.111 4.627 4.740 -0.004 0.000 0.190 166 N C 1.440 176.957 175.510 0.011 0.000 1.030 166 N CA 2.074 55.125 53.050 0.001 0.000 0.849 166 N CB -0.160 38.326 38.487 -0.001 0.000 1.012 166 N HN 0.086 nan 8.380 nan 0.000 0.423 167 S N -0.677 115.020 115.700 -0.005 0.000 2.370 167 S HA -0.185 4.283 4.470 -0.004 0.000 0.226 167 S C 2.270 176.896 174.600 0.044 0.000 1.033 167 S CA 1.279 59.488 58.200 0.015 0.000 1.011 167 S CB -0.887 62.301 63.200 -0.020 0.000 0.852 167 S HN 0.682 nan 8.310 nan 0.000 0.457 168 c N 1.966 120.552 118.600 -0.024 0.000 2.450 168 c HA 0.120 4.688 4.570 -0.004 0.000 0.279 168 c C 2.369 176.522 174.090 0.105 0.000 1.335 168 c CA 0.424 56.779 56.329 0.043 0.000 1.749 168 c CB -1.096 41.373 42.510 -0.069 0.000 1.963 168 c HN 0.493 nan 8.230 nan 0.000 0.501 169 K N 0.516 120.960 120.400 0.073 0.000 2.057 169 K HA -0.066 4.251 4.320 -0.004 0.000 0.207 169 K C 1.907 178.560 176.600 0.090 0.000 1.049 169 K CA 1.471 57.810 56.287 0.086 0.000 0.931 169 K CB -0.264 32.272 32.500 0.061 0.000 0.714 169 K HN 0.525 nan 8.250 nan 0.000 0.440 170 L N 0.972 122.243 121.223 0.079 0.000 2.083 170 L HA -0.191 4.147 4.340 -0.004 0.000 0.209 170 L C 2.518 179.444 176.870 0.092 0.000 1.083 170 L CA 1.448 56.332 54.840 0.073 0.000 0.752 170 L CB -0.595 41.503 42.059 0.064 0.000 0.899 170 L HN 0.277 nan 8.230 nan 0.000 0.433 171 S N -2.253 113.530 115.700 0.137 0.000 2.489 171 S HA -0.036 4.432 4.470 -0.004 0.000 0.228 171 S C 1.124 175.806 174.600 0.137 0.000 0.995 171 S CA 0.015 58.302 58.200 0.146 0.000 0.934 171 S CB -0.071 63.278 63.200 0.249 0.000 0.771 171 S HN 0.240 nan 8.310 nan 0.000 0.522 172 S N 0.669 116.464 115.700 0.157 0.000 2.499 172 S HA 0.468 4.936 4.470 -0.004 0.000 0.279 172 S C 0.814 175.504 174.600 0.150 0.000 1.219 172 S CA -0.681 57.643 58.200 0.207 0.000 1.062 172 S CB 1.118 64.483 63.200 0.276 0.000 0.978 172 S HN 0.375 nan 8.310 nan 0.000 0.489 173 S N 3.712 119.500 115.700 0.146 0.000 2.496 173 S HA 0.217 4.685 4.470 -0.004 0.000 0.224 173 S C -0.220 174.213 174.600 -0.279 0.000 0.996 173 S CA 0.504 58.645 58.200 -0.099 0.000 0.927 173 S CB -0.127 62.949 63.200 -0.207 0.000 0.774 173 S HN 0.669 nan 8.310 nan 0.000 0.524 174 F N 0.336 120.338 119.950 0.086 0.000 2.538 174 F HA 0.501 5.023 4.527 -0.008 0.000 0.325 174 F C 0.115 175.981 175.800 0.110 0.000 1.066 174 F CA -1.549 56.457 58.000 0.009 0.000 0.946 174 F CB 0.717 39.589 39.000 -0.213 0.000 1.199 174 F HN -0.091 nan 8.300 nan 0.000 0.473 175 I N 3.897 124.603 120.570 0.227 0.000 2.683 175 I HA 0.067 4.235 4.170 -0.004 0.000 0.286 175 I C -0.710 175.576 176.117 0.281 0.000 1.175 175 I CA 0.030 61.442 61.300 0.187 0.000 1.429 175 I CB 0.144 38.208 38.000 0.106 0.000 1.371 175 I HN 0.261 nan 8.210 nan 0.000 0.569 176 I N 7.831 128.543 120.570 0.237 0.000 2.337 176 I HA 0.150 4.318 4.170 -0.004 0.000 0.285 176 I C 0.777 176.976 176.117 0.137 0.000 1.041 176 I CA -0.275 61.160 61.300 0.226 0.000 1.199 176 I CB 0.426 38.523 38.000 0.162 0.000 1.370 176 I HN 0.588 nan 8.210 nan 0.000 0.470 177 T N 2.373 117.003 114.554 0.127 0.000 2.788 177 T HA 0.188 4.535 4.350 -0.004 0.000 0.280 177 T C 0.900 175.613 174.700 0.022 0.000 0.984 177 T CA -0.348 61.784 62.100 0.054 0.000 0.972 177 T CB 1.197 70.075 68.868 0.016 0.000 1.039 177 T HN 0.558 nan 8.240 nan 0.000 0.530 178 Q N 0.078 119.862 119.800 -0.026 0.000 2.488 178 Q HA -0.003 4.334 4.340 -0.004 0.000 0.211 178 Q C 1.123 177.073 176.000 -0.083 0.000 0.967 178 Q CA 0.468 56.242 55.803 -0.048 0.000 0.926 178 Q CB -0.094 28.604 28.738 -0.066 0.000 0.992 178 Q HN 0.537 nan 8.270 nan 0.000 0.506 179 N N -0.271 118.362 118.700 -0.112 0.000 2.322 179 N HA 0.124 4.862 4.740 -0.004 0.000 0.194 179 N C -0.105 175.450 175.510 0.074 0.000 1.126 179 N CA 0.510 53.495 53.050 -0.109 0.000 0.845 179 N CB 0.457 38.789 38.487 -0.257 0.000 0.976 179 N HN 0.233 nan 8.380 nan 0.000 0.475 180 M N -0.101 119.553 119.600 0.090 0.000 2.644 180 M HA 0.473 4.951 4.480 -0.004 0.000 0.304 180 M C -1.062 175.344 176.300 0.178 0.000 1.215 180 M CA -1.063 54.304 55.300 0.112 0.000 0.871 180 M CB 2.565 35.225 32.600 0.099 0.000 1.740 180 M HN -0.062 nan 8.290 nan 0.000 0.464 181 F N -1.124 118.836 119.950 0.016 0.000 2.643 181 F HA 0.881 5.406 4.527 -0.003 0.000 0.314 181 F C -1.629 174.173 175.800 0.003 0.000 1.096 181 F CA -1.206 56.791 58.000 -0.005 0.000 0.953 181 F CB 0.976 39.969 39.000 -0.010 0.000 1.345 181 F HN 0.536 nan 8.300 nan 0.000 0.468 182 c N 1.988 120.662 118.600 0.123 0.000 2.435 182 c HA 1.004 5.572 4.570 -0.004 0.000 0.333 182 c C -0.015 174.120 174.090 0.075 0.000 1.202 182 c CA -0.258 56.073 56.329 0.003 0.000 1.830 182 c CB 0.531 42.997 42.510 -0.073 0.000 2.326 182 c HN 1.130 nan 8.230 nan 0.000 0.507 183 A N 1.652 124.514 122.820 0.070 0.000 2.574 183 A HA 0.995 5.313 4.320 -0.004 0.000 0.297 183 A C -0.138 177.547 177.584 0.168 0.000 1.062 183 A CA 0.395 52.452 52.037 0.035 0.000 0.686 183 A CB 1.242 20.131 19.000 -0.185 0.000 1.285 183 A HN 2.312 nan 8.150 nan 0.000 0.403 184 G N -0.205 108.683 108.800 0.148 0.000 2.217 184 G HA2 0.354 4.312 3.960 -0.004 0.000 0.173 184 G HA3 0.354 4.312 3.960 -0.004 0.000 0.173 184 G C 1.066 176.124 174.900 0.263 0.000 1.324 184 G CA 0.775 46.002 45.100 0.211 0.000 1.225 184 G HN 2.150 nan 8.290 nan 0.000 0.494 185 T N -0.421 114.110 114.554 -0.038 0.000 2.771 185 T HA -0.283 4.065 4.350 -0.004 0.000 0.262 185 T C 1.322 176.015 174.700 -0.011 0.000 1.027 185 T CA 2.381 64.463 62.100 -0.031 0.000 1.159 185 T CB -0.491 68.370 68.868 -0.012 0.000 0.844 185 T HN 0.780 nan 8.240 nan 0.000 0.478 186 K N 1.829 122.234 120.400 0.008 0.000 2.550 186 K HA -0.068 4.250 4.320 -0.004 0.000 0.280 186 K C 0.164 176.772 176.600 0.012 0.000 0.987 186 K CA 0.160 56.457 56.287 0.016 0.000 1.048 186 K CB 0.274 32.791 32.500 0.028 0.000 0.879 186 K HN 0.274 nan 8.250 nan 0.000 0.491 187 Q N 4.063 123.872 119.800 0.016 0.000 3.181 187 Q HA 0.090 4.428 4.340 -0.004 0.000 0.293 187 Q C -0.967 175.046 176.000 0.021 0.000 1.406 187 Q CA 0.521 56.335 55.803 0.019 0.000 1.026 187 Q CB 0.124 28.879 28.738 0.028 0.000 1.630 187 Q HN 0.517 nan 8.270 nan 0.000 0.553 188 E N 0.808 121.020 120.200 0.020 0.000 2.290 188 E HA 0.476 4.824 4.350 -0.004 0.000 0.274 188 E C -1.311 175.307 176.600 0.030 0.000 0.889 188 E CA -0.493 55.919 56.400 0.020 0.000 0.760 188 E CB 1.869 31.583 29.700 0.023 0.000 1.206 188 E HN 0.073 nan 8.360 nan 0.000 0.419 189 D N 0.365 120.781 120.400 0.027 0.000 2.755 189 D HA 0.430 5.067 4.640 -0.004 0.000 0.277 189 D C -1.382 174.938 176.300 0.034 0.000 1.261 189 D CA -0.343 53.681 54.000 0.041 0.000 0.759 189 D CB 1.568 42.381 40.800 0.021 0.000 1.279 189 D HN 0.450 nan 8.370 nan 0.000 0.420 190 A N -0.070 122.778 122.820 0.045 0.000 2.280 190 A HA 0.681 4.998 4.320 -0.004 0.000 0.268 190 A C 0.159 177.745 177.584 0.002 0.000 1.111 190 A CA 0.011 52.064 52.037 0.026 0.000 0.814 190 A CB 0.479 19.487 19.000 0.013 0.000 1.093 190 A HN 0.683 nan 8.150 nan 0.000 0.498 191 c N -1.900 116.706 118.600 0.010 0.000 3.293 191 c HA 0.549 5.117 4.570 -0.004 0.000 0.362 191 c C -0.565 173.551 174.090 0.044 0.000 1.539 191 c CA -0.504 55.838 56.329 0.021 0.000 1.201 191 c CB 0.910 43.431 42.510 0.018 0.000 1.770 191 c HN 1.123 nan 8.230 nan 0.000 0.440 192 Q N 0.787 120.622 119.800 0.059 0.000 2.269 192 Q HA 0.409 4.746 4.340 -0.004 0.000 0.300 192 Q C 0.997 177.052 176.000 0.092 0.000 1.070 192 Q CA 2.479 58.334 55.803 0.086 0.000 0.957 192 Q CB 0.082 28.869 28.738 0.082 0.000 1.131 192 Q HN 1.953 nan 8.270 nan 0.000 0.377 193 G N 3.853 112.719 108.800 0.111 0.000 2.234 193 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.235 193 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.235 193 G C 0.532 175.477 174.900 0.074 0.000 0.997 193 G CA 0.229 45.388 45.100 0.100 0.000 0.623 193 G HN 0.682 nan 8.290 nan 0.000 0.514 194 D N 1.137 121.580 120.400 0.071 0.000 2.323 194 D HA 0.156 4.793 4.640 -0.004 0.000 0.209 194 D C 1.447 177.775 176.300 0.046 0.000 0.973 194 D CA 0.823 54.858 54.000 0.058 0.000 0.874 194 D CB 0.003 40.831 40.800 0.046 0.000 0.930 194 D HN 0.392 nan 8.370 nan 0.000 0.521 195 S N -0.546 115.192 115.700 0.063 0.000 2.561 195 S HA 0.266 4.733 4.470 -0.004 0.000 0.294 195 S C 1.590 176.163 174.600 -0.045 0.000 1.294 195 S CA 0.809 59.048 58.200 0.064 0.000 1.055 195 S CB 0.931 64.255 63.200 0.207 0.000 0.819 195 S HN 0.476 nan 8.310 nan 0.000 0.503 196 G N 1.885 110.654 108.800 -0.052 0.000 2.253 196 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.251 196 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.251 196 G C 0.449 175.354 174.900 0.008 0.000 0.998 196 G CA 0.048 45.101 45.100 -0.079 0.000 0.621 196 G HN 1.130 nan 8.290 nan 0.000 0.524 197 G N 0.556 109.385 108.800 0.047 0.000 2.621 197 G HA2 0.605 4.563 3.960 -0.004 0.000 0.271 197 G HA3 0.605 4.563 3.960 -0.004 0.000 0.271 197 G C -2.271 172.727 174.900 0.164 0.000 1.236 197 G CA -0.403 44.757 45.100 0.101 0.000 0.958 197 G HN 0.311 nan 8.290 nan 0.000 0.512 198 P HA 0.166 nan 4.420 nan 0.000 0.279 198 P C -0.841 176.617 177.300 0.263 0.000 1.239 198 P CA -0.156 63.079 63.100 0.225 0.000 0.789 198 P CB 1.024 32.872 31.700 0.248 0.000 0.933 199 H N 2.873 122.046 119.070 0.172 0.000 2.587 199 H HA 0.466 5.020 4.556 -0.003 0.000 0.325 199 H C -1.134 174.247 175.328 0.089 0.000 1.012 199 H CA -0.705 55.410 56.048 0.112 0.000 1.213 199 H CB 1.128 30.923 29.762 0.055 0.000 1.431 199 H HN 0.202 nan 8.280 nan 0.000 0.492 200 V N 2.692 122.534 119.914 -0.119 0.000 2.960 200 V HA 0.704 4.822 4.120 -0.004 0.000 0.315 200 V C -0.318 175.759 176.094 -0.028 0.000 1.087 200 V CA -0.753 61.536 62.300 -0.019 0.000 0.982 200 V CB 1.919 33.679 31.823 -0.105 0.000 1.039 200 V HN 0.746 nan 8.190 nan 0.000 0.437 201 T N 2.396 117.015 114.554 0.107 0.000 2.881 201 T HA 0.514 4.862 4.350 -0.004 0.000 0.290 201 T C -0.484 174.278 174.700 0.104 0.000 1.000 201 T CA -0.468 61.701 62.100 0.116 0.000 0.978 201 T CB 1.502 70.481 68.868 0.185 0.000 0.997 201 T HN 0.940 nan 8.240 nan 0.000 0.443 202 R N 2.553 123.026 120.500 -0.045 0.000 2.357 202 R HA 0.580 4.918 4.340 -0.004 0.000 0.296 202 R C -1.466 174.859 176.300 0.041 0.000 1.052 202 R CA -0.455 55.461 56.100 -0.307 0.000 0.988 202 R CB 0.476 30.441 30.300 -0.559 0.000 1.025 202 R HN 0.570 nan 8.270 nan 0.000 0.469 203 F N 4.256 124.207 119.950 0.002 0.000 2.579 203 F HA 0.264 4.788 4.527 -0.004 0.000 0.325 203 F C -0.601 175.267 175.800 0.114 0.000 1.162 203 F CA -0.709 57.352 58.000 0.102 0.000 0.946 203 F CB 1.169 40.302 39.000 0.221 0.000 1.211 203 F HN 0.698 nan 8.300 nan 0.000 0.447 204 K N 5.448 125.495 120.400 -0.588 0.000 3.278 204 K HA -0.254 4.064 4.320 -0.004 0.000 0.270 204 K C -0.338 176.182 176.600 -0.134 0.000 0.955 204 K CA 1.151 57.225 56.287 -0.355 0.000 0.723 204 K CB -1.056 31.229 32.500 -0.359 0.000 1.382 204 K HN 0.860 nan 8.250 nan 0.000 0.461 205 D N -1.435 118.875 120.400 -0.149 0.000 2.983 205 D HA -0.144 4.493 4.640 -0.004 0.000 0.225 205 D C -0.533 175.740 176.300 -0.046 0.000 1.174 205 D CA 1.925 55.871 54.000 -0.090 0.000 0.831 205 D CB -0.819 39.980 40.800 -0.002 0.000 1.104 205 D HN 0.450 nan 8.370 nan 0.000 0.421 206 T N 0.340 114.830 114.554 -0.106 0.000 2.824 206 T HA 0.459 4.806 4.350 -0.004 0.000 0.282 206 T C -0.334 174.184 174.700 -0.302 0.000 0.993 206 T CA -0.464 61.568 62.100 -0.114 0.000 0.967 206 T CB 1.226 70.034 68.868 -0.100 0.000 0.960 206 T HN -0.115 nan 8.240 nan 0.000 0.441 207 Y N 2.061 122.152 120.300 -0.348 0.000 2.328 207 Y HA 0.575 5.123 4.550 -0.004 0.000 0.337 207 Y C -0.321 175.199 175.900 -0.634 0.000 1.008 207 Y CA -1.066 56.796 58.100 -0.397 0.000 1.129 207 Y CB 0.704 38.798 38.460 -0.610 0.000 1.185 207 Y HN 0.544 nan 8.280 nan 0.000 0.476 208 F N 1.690 121.607 119.950 -0.054 0.000 2.469 208 F HA 0.491 5.016 4.527 -0.004 0.000 0.332 208 F C -0.274 175.496 175.800 -0.049 0.000 1.103 208 F CA -1.357 56.625 58.000 -0.030 0.000 0.979 208 F CB 1.223 40.277 39.000 0.089 0.000 1.137 208 F HN 0.055 nan 8.300 nan 0.000 0.463 209 V N 2.224 122.208 119.914 0.117 0.000 2.485 209 V HA 0.088 4.206 4.120 -0.004 0.000 0.287 209 V C 0.654 176.872 176.094 0.208 0.000 1.022 209 V CA 0.594 62.962 62.300 0.113 0.000 1.067 209 V CB 0.304 32.193 31.823 0.110 0.000 0.967 209 V HN 1.053 nan 8.190 nan 0.000 0.479 210 T N 0.681 115.395 114.554 0.268 0.000 2.954 210 T HA 0.450 4.798 4.350 -0.004 0.000 0.252 210 T C 0.665 175.571 174.700 0.344 0.000 0.983 210 T CA 0.437 62.698 62.100 0.269 0.000 0.941 210 T CB 0.808 69.841 68.868 0.275 0.000 1.141 210 T HN 0.957 nan 8.240 nan 0.000 0.500 211 G N 0.525 109.585 108.800 0.434 0.000 2.684 211 G HA2 0.676 4.634 3.960 -0.004 0.000 0.290 211 G HA3 0.676 4.634 3.960 -0.004 0.000 0.290 211 G C -1.982 173.132 174.900 0.357 0.000 1.425 211 G CA -1.015 44.346 45.100 0.436 0.000 0.822 211 G HN 0.319 nan 8.290 nan 0.000 0.482 212 I N 0.749 121.495 120.570 0.292 0.000 2.436 212 I HA 0.277 4.445 4.170 -0.004 0.000 0.289 212 I C 0.113 176.330 176.117 0.168 0.000 1.010 212 I CA -1.044 60.382 61.300 0.211 0.000 1.098 212 I CB 2.204 40.273 38.000 0.116 0.000 1.266 212 I HN 0.143 nan 8.210 nan 0.000 0.434 213 V N 5.202 125.200 119.914 0.140 0.000 2.509 213 V HA -0.053 4.064 4.120 -0.004 0.000 0.297 213 V C 0.885 176.927 176.094 -0.087 0.000 1.014 213 V CA 0.836 63.063 62.300 -0.122 0.000 1.127 213 V CB 0.814 32.623 31.823 -0.023 0.000 0.925 213 V HN 0.989 nan 8.190 nan 0.000 0.480 214 S N 5.067 120.637 115.700 -0.217 0.000 3.142 214 S HA 0.352 4.820 4.470 -0.004 0.000 0.223 214 S C -0.062 174.692 174.600 0.257 0.000 0.939 214 S CA 0.045 58.310 58.200 0.109 0.000 0.826 214 S CB 0.540 63.812 63.200 0.121 0.000 0.823 214 S HN 0.883 nan 8.310 nan 0.000 0.612 215 W N -0.084 121.142 121.300 -0.123 0.000 2.959 215 W HA 0.641 5.303 4.660 0.004 0.000 0.358 215 W C -0.717 175.691 176.519 -0.185 0.000 1.228 215 W CA -0.632 56.627 57.345 -0.142 0.000 1.183 215 W CB 0.419 29.776 29.460 -0.172 0.000 1.467 215 W HN 0.529 nan 8.180 nan 0.000 0.578 216 G N 0.352 109.242 108.800 0.151 0.000 2.632 216 G HA2 0.441 4.399 3.960 -0.004 0.000 0.292 216 G HA3 0.441 4.399 3.960 -0.004 0.000 0.292 216 G C -1.685 173.314 174.900 0.166 0.000 1.465 216 G CA -0.858 44.248 45.100 0.010 0.000 0.824 216 G HN 0.484 nan 8.290 nan 0.000 0.509 220 c N 0.012 118.625 118.600 0.021 0.000 2.396 220 c HA 0.756 5.323 4.570 -0.004 0.000 0.321 220 c C 1.114 175.211 174.090 0.010 0.000 1.233 220 c CA 0.636 56.973 56.329 0.013 0.000 1.440 220 c CB 0.110 42.633 42.510 0.023 0.000 2.110 220 c HN 2.480 nan 8.230 nan 0.000 0.473 221 A N 2.550 125.369 122.820 -0.003 0.000 2.860 221 A HA -0.216 4.102 4.320 -0.004 0.000 0.267 221 A C 1.224 178.795 177.584 -0.021 0.000 1.421 221 A CA 1.576 53.609 52.037 -0.007 0.000 0.831 221 A CB -1.579 17.429 19.000 0.012 0.000 1.041 221 A HN 0.951 nan 8.150 nan 0.000 0.623 222 R N -0.702 119.778 120.500 -0.032 0.000 0.783 222 R HA 0.340 4.678 4.340 -0.004 0.000 0.060 222 R C 1.990 178.243 176.300 -0.077 0.000 0.533 222 R CA 0.333 56.410 56.100 -0.037 0.000 2.119 222 R CB -0.699 29.588 30.300 -0.021 0.000 0.516 222 R HN 1.362 nan 8.270 nan 0.000 0.787 223 G N 1.906 110.598 108.800 -0.180 0.000 2.437 223 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.343 223 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.343 223 G C -0.149 174.568 174.900 -0.305 0.000 0.890 223 G CA 1.259 46.231 45.100 -0.213 0.000 0.750 223 G HN 0.149 nan 8.290 nan 0.000 0.510 224 K N -1.296 118.859 120.400 -0.407 0.000 2.435 224 K HA 0.637 4.954 4.320 -0.004 0.000 0.251 224 K C -0.964 175.317 176.600 -0.532 0.000 0.954 224 K CA -0.797 55.292 56.287 -0.329 0.000 0.820 224 K CB 1.783 34.222 32.500 -0.103 0.000 1.292 224 K HN 0.102 nan 8.250 nan 0.000 0.436 225 Y N -1.125 119.159 120.300 -0.026 0.000 2.630 225 Y HA 0.515 5.063 4.550 -0.005 0.000 0.337 225 Y C 1.016 176.843 175.900 -0.121 0.000 1.051 225 Y CA -0.957 57.118 58.100 -0.042 0.000 1.121 225 Y CB 1.468 39.912 38.460 -0.027 0.000 1.299 225 Y HN 0.693 nan 8.280 nan 0.000 0.498 226 G N 1.336 110.190 108.800 0.089 0.000 2.444 226 G HA2 0.510 4.468 3.960 -0.004 0.000 0.268 226 G HA3 0.510 4.468 3.960 -0.004 0.000 0.268 226 G C -0.997 173.731 174.900 -0.287 0.000 1.203 226 G CA -0.364 44.658 45.100 -0.131 0.000 0.835 226 G HN 0.319 nan 8.290 nan 0.000 0.543 227 I N 1.271 121.394 120.570 -0.745 0.000 2.378 227 I HA 0.393 4.560 4.170 -0.004 0.000 0.291 227 I C -0.990 174.570 176.117 -0.929 0.000 0.992 227 I CA -1.358 59.412 61.300 -0.883 0.000 1.154 227 I CB 1.062 38.051 38.000 -1.684 0.000 1.315 227 I HN 0.352 nan 8.210 nan 0.000 0.448 228 Y N 2.539 122.394 120.300 -0.741 0.000 2.499 228 Y HA 0.390 4.939 4.550 -0.003 0.000 0.347 228 Y C 0.784 176.415 175.900 -0.449 0.000 0.987 228 Y CA -0.843 56.858 58.100 -0.666 0.000 1.044 228 Y CB 1.776 39.491 38.460 -1.242 0.000 1.245 228 Y HN 0.436 nan 8.280 nan 0.000 0.461 229 T N 2.767 117.322 114.554 0.002 0.000 2.888 229 T HA 0.041 4.388 4.350 -0.004 0.000 0.301 229 T C 0.021 174.900 174.700 0.297 0.000 1.001 229 T CA -0.407 61.782 62.100 0.148 0.000 1.147 229 T CB 0.150 69.097 68.868 0.132 0.000 0.931 229 T HN 0.361 nan 8.240 nan 0.000 0.541 230 K N 3.740 124.369 120.400 0.381 0.000 2.262 230 K HA 0.192 4.510 4.320 -0.004 0.000 0.288 230 K C 0.996 177.799 176.600 0.338 0.000 1.090 230 K CA -0.343 56.205 56.287 0.434 0.000 0.918 230 K CB 0.151 32.817 32.500 0.277 0.000 1.139 230 K HN 0.388 nan 8.250 nan 0.000 0.462 231 V N 3.027 123.141 119.914 0.333 0.000 2.469 231 V HA -0.275 3.843 4.120 -0.004 0.000 0.251 231 V C 2.286 178.511 176.094 0.220 0.000 1.064 231 V CA 2.381 64.872 62.300 0.318 0.000 1.066 231 V CB -0.787 31.198 31.823 0.270 0.000 0.667 231 V HN 0.936 nan 8.190 nan 0.000 0.461 232 T N -0.905 113.706 114.554 0.096 0.000 2.849 232 T HA -0.171 4.177 4.350 -0.004 0.000 0.270 232 T C 1.812 176.490 174.700 -0.036 0.000 1.066 232 T CA 1.390 63.501 62.100 0.019 0.000 1.130 232 T CB -0.472 68.360 68.868 -0.058 0.000 0.864 232 T HN 0.504 nan 8.240 nan 0.000 0.481 233 A N 0.294 123.032 122.820 -0.138 0.000 2.119 233 A HA 0.330 4.648 4.320 -0.004 0.000 0.217 233 A C 1.287 178.491 177.584 -0.632 0.000 1.153 233 A CA 0.446 52.204 52.037 -0.465 0.000 0.692 233 A CB -0.617 17.918 19.000 -0.775 0.000 0.799 233 A HN 0.581 nan 8.150 nan 0.000 0.458 234 F N -1.477 118.544 119.950 0.118 0.000 2.775 234 F HA 0.339 4.863 4.527 -0.005 0.000 0.313 234 F C 1.198 177.166 175.800 0.280 0.000 1.121 234 F CA -0.538 57.590 58.000 0.214 0.000 1.206 234 F CB -0.101 38.994 39.000 0.158 0.000 1.052 234 F HN 0.011 nan 8.300 nan 0.000 0.524 235 L N 0.035 121.436 121.223 0.297 0.000 2.046 235 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 235 L C 2.329 179.336 176.870 0.229 0.000 1.077 235 L CA 1.634 56.617 54.840 0.240 0.000 0.747 235 L CB -0.402 41.748 42.059 0.151 0.000 0.896 235 L HN 0.116 nan 8.230 nan 0.000 0.432 236 K N -1.149 119.382 120.400 0.219 0.000 2.057 236 K HA -0.235 4.083 4.320 -0.004 0.000 0.206 236 K C 1.927 178.669 176.600 0.236 0.000 1.050 236 K CA 1.762 58.159 56.287 0.183 0.000 0.935 236 K CB -0.318 32.273 32.500 0.153 0.000 0.715 236 K HN 0.303 nan 8.250 nan 0.000 0.439 237 W N 1.877 123.285 121.300 0.180 0.000 2.355 237 W HA -0.161 4.496 4.660 -0.003 0.000 0.309 237 W C 1.620 178.218 176.519 0.133 0.000 1.206 237 W CA 1.367 58.831 57.345 0.197 0.000 1.284 237 W CB -0.150 29.538 29.460 0.380 0.000 1.145 237 W HN -0.087 nan 8.180 nan 0.000 0.502 238 I N 0.366 121.212 120.570 0.459 0.000 2.179 238 I HA -0.327 3.841 4.170 -0.004 0.000 0.242 238 I C 2.164 178.260 176.117 -0.035 0.000 1.088 238 I CA 2.100 63.528 61.300 0.213 0.000 1.357 238 I CB -0.775 37.404 38.000 0.298 0.000 1.051 238 I HN -0.047 nan 8.210 nan 0.000 0.409 239 D N 0.736 121.146 120.400 0.017 0.000 2.104 239 D HA -0.194 4.444 4.640 -0.004 0.000 0.194 239 D C 2.370 178.598 176.300 -0.120 0.000 0.994 239 D CA 1.490 55.464 54.000 -0.044 0.000 0.830 239 D CB 0.049 40.855 40.800 0.011 0.000 0.959 239 D HN 0.115 nan 8.370 nan 0.000 0.452 240 R N -0.279 120.146 120.500 -0.126 0.000 2.096 240 R HA -0.031 4.307 4.340 -0.004 0.000 0.235 240 R C 2.421 178.548 176.300 -0.288 0.000 1.127 240 R CA 1.242 57.233 56.100 -0.180 0.000 0.968 240 R CB -0.210 29.994 30.300 -0.160 0.000 0.861 240 R HN 0.105 nan 8.270 nan 0.000 0.440 241 S N 0.765 116.204 115.700 -0.436 0.000 2.423 241 S HA -0.056 4.411 4.470 -0.004 0.000 0.231 241 S C 1.776 176.154 174.600 -0.371 0.000 1.014 241 S CA 1.123 59.040 58.200 -0.472 0.000 0.965 241 S CB 0.021 62.817 63.200 -0.674 0.000 0.785 241 S HN 0.281 nan 8.310 nan 0.000 0.495 242 M N 0.297 119.615 119.600 -0.471 0.000 2.541 242 M HA 0.124 4.601 4.480 -0.004 0.000 0.252 242 M C 1.696 177.791 176.300 -0.341 0.000 1.125 242 M CA 0.757 55.583 55.300 -0.790 0.000 1.091 242 M CB -0.071 32.053 32.600 -0.792 0.000 1.420 242 M HN 0.073 nan 8.290 nan 0.000 0.486 243 K N 0.356 120.637 120.400 -0.198 0.000 2.361 243 K HA 0.144 4.462 4.320 -0.004 0.000 0.196 243 K C 0.917 177.479 176.600 -0.063 0.000 1.039 243 K CA 0.971 57.200 56.287 -0.097 0.000 1.001 243 K CB 0.350 32.801 32.500 -0.082 0.000 0.795 243 K HN 0.403 nan 8.250 nan 0.000 0.495 244 T N 0.000 114.510 114.554 -0.074 0.000 3.816 244 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 244 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 244 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658