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 1us5_1_A DATA FIRST_RESID 17 DATA SEQUENCE AQEFITIGSG STTGVYFPVA TGIAKLVNDA NVGIRANARS TGGSVANINA DATA SEQUENCE INAGEFEMAL AQNDIAYYAY QGCCIPAFEG KPVKTIRALA ALYPEVVHVV DATA SEQUENCE ARKDAGIRTV ADLKGKRVVV GDVGSGTEQN ARQILEAYGL TFDDLGQAIR DATA SEQUENCE VSASQGIQLM QDKRADALFY TVGLGASAIQ QLALTTPIAL VAVDLNRIQA DATA SEQUENCE IAKKYPFYVG FNIPGGTYKG VDVTTPTVAV QAMLIASERL SEETVYKFMK DATA SEQUENCE AVFGNLEAFK KIHPNLERFF GLEKAVKGLP IPLHPGAERF YKEAGVLK 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.397 177.584 -0.311 0.000 1.274 17 A CA 0.000 51.911 52.037 -0.211 0.000 0.836 17 A CB 0.000 18.861 19.000 -0.231 0.000 0.831 18 Q N -0.040 119.646 119.800 -0.190 0.000 2.352 18 Q HA 0.230 4.570 4.340 -0.000 0.000 0.212 18 Q C 0.335 176.298 176.000 -0.062 0.000 0.888 18 Q CA 0.712 56.469 55.803 -0.077 0.000 0.934 18 Q CB 0.516 29.279 28.738 0.042 0.000 1.093 18 Q HN 0.674 nan 8.270 nan 0.000 0.523 19 E N 0.907 121.010 120.200 -0.162 0.000 2.081 19 E HA 0.271 4.621 4.350 -0.000 0.000 0.276 19 E C -1.446 175.053 176.600 -0.169 0.000 0.950 19 E CA -0.646 55.726 56.400 -0.046 0.000 0.776 19 E CB 0.573 30.261 29.700 -0.020 0.000 1.094 19 E HN 0.108 nan 8.360 nan 0.000 0.402 20 F N 4.976 124.932 119.950 0.010 0.000 2.404 20 F HA 0.397 4.924 4.527 -0.000 0.000 0.345 20 F C 0.269 176.068 175.800 -0.001 0.000 1.110 20 F CA -0.525 57.480 58.000 0.008 0.000 1.130 20 F CB 0.863 39.872 39.000 0.015 0.000 1.129 20 F HN 0.335 nan 8.300 nan 0.000 0.500 21 I N 2.925 123.559 120.570 0.107 0.000 2.447 21 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 21 I C -0.684 175.450 176.117 0.028 0.000 1.023 21 I CA -0.417 60.903 61.300 0.033 0.000 1.083 21 I CB 2.047 40.012 38.000 -0.058 0.000 1.245 21 I HN 0.480 nan 8.210 nan 0.000 0.434 22 T N 7.015 121.578 114.554 0.016 0.000 2.794 22 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 22 T C -0.082 174.496 174.700 -0.203 0.000 0.987 22 T CA -0.296 61.764 62.100 -0.065 0.000 0.993 22 T CB 1.148 70.012 68.868 -0.008 0.000 0.939 22 T HN 0.275 nan 8.240 nan 0.000 0.449 23 I N 2.783 123.195 120.570 -0.264 0.000 2.330 23 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 23 I C 1.119 176.974 176.117 -0.437 0.000 1.001 23 I CA -0.821 60.313 61.300 -0.277 0.000 1.193 23 I CB 1.224 39.138 38.000 -0.144 0.000 1.345 23 I HN 0.659 nan 8.210 nan 0.000 0.461 24 G N 3.793 112.267 108.800 -0.544 0.000 2.442 24 G HA2 0.420 4.380 3.960 -0.000 0.000 0.249 24 G HA3 0.420 4.380 3.960 -0.000 0.000 0.249 24 G C 0.354 175.212 174.900 -0.069 0.000 1.263 24 G CA 0.101 44.935 45.100 -0.443 0.000 0.846 24 G HN 0.728 nan 8.290 nan 0.000 0.555 25 S N 1.485 117.241 115.700 0.094 0.000 3.756 25 S HA 0.887 5.357 4.470 -0.000 0.000 0.183 25 S C 0.658 175.525 174.600 0.445 0.000 1.093 25 S CA 0.436 58.788 58.200 0.253 0.000 1.303 25 S CB 0.775 64.139 63.200 0.273 0.000 1.593 25 S HN 1.640 nan 8.310 nan 0.000 0.841 26 G N 0.688 109.732 108.800 0.407 0.000 2.677 26 G HA2 0.529 4.489 3.960 -0.000 0.000 0.283 26 G HA3 0.529 4.489 3.960 -0.000 0.000 0.283 26 G C -1.263 173.743 174.900 0.178 0.000 1.221 26 G CA -0.304 44.971 45.100 0.292 0.000 0.851 26 G HN 0.646 nan 8.290 nan 0.000 0.504 27 S N 0.217 115.986 115.700 0.115 0.000 2.568 27 S HA 0.309 4.779 4.470 -0.000 0.000 0.282 27 S C 2.020 176.585 174.600 -0.059 0.000 1.338 27 S CA 0.491 58.694 58.200 0.005 0.000 1.045 27 S CB 1.316 64.522 63.200 0.009 0.000 0.873 27 S HN 1.050 nan 8.310 nan 0.000 0.516 28 T N -1.043 113.334 114.554 -0.294 0.000 2.929 28 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 28 T C 1.390 176.046 174.700 -0.073 0.000 1.085 28 T CA 1.513 63.298 62.100 -0.524 0.000 1.125 28 T CB -0.722 67.778 68.868 -0.614 0.000 0.874 28 T HN 0.720 nan 8.240 nan 0.000 0.494 29 T N -1.492 113.061 114.554 -0.002 0.000 3.186 29 T HA 0.550 4.900 4.350 -0.000 0.000 0.257 29 T C 1.040 175.825 174.700 0.141 0.000 1.029 29 T CA -0.227 61.918 62.100 0.075 0.000 0.916 29 T CB 0.178 69.071 68.868 0.042 0.000 1.041 29 T HN 0.492 nan 8.240 nan 0.000 0.562 30 G N 0.601 109.502 108.800 0.168 0.000 2.641 30 G HA2 0.482 4.442 3.960 -0.000 0.000 0.239 30 G HA3 0.482 4.442 3.960 -0.000 0.000 0.239 30 G C 0.555 175.492 174.900 0.062 0.000 1.402 30 G CA -0.318 44.857 45.100 0.125 0.000 1.046 30 G HN 0.132 nan 8.290 nan 0.000 0.565 31 V N -0.969 118.916 119.914 -0.048 0.000 3.085 31 V HA 0.061 4.181 4.120 -0.000 0.000 0.245 31 V C 2.223 178.379 176.094 0.103 0.000 1.114 31 V CA 0.396 62.629 62.300 -0.111 0.000 1.108 31 V CB -0.635 30.998 31.823 -0.316 0.000 0.798 31 V HN 0.523 nan 8.190 nan 0.000 0.471 32 Y N -0.040 120.303 120.300 0.071 0.000 2.128 32 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 32 Y C 2.410 178.369 175.900 0.098 0.000 1.154 32 Y CA 1.299 59.462 58.100 0.105 0.000 1.149 32 Y CB -1.105 37.434 38.460 0.131 0.000 0.976 32 Y HN 0.330 nan 8.280 nan 0.000 0.505 33 F N 1.678 121.742 119.950 0.191 0.000 2.069 33 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 33 F C -0.511 175.328 175.800 0.064 0.000 1.113 33 F CA 1.431 59.495 58.000 0.106 0.000 1.214 33 F CB -1.513 37.540 39.000 0.088 0.000 0.978 33 F HN -0.033 nan 8.300 nan 0.000 0.474 34 P HA -0.113 nan 4.420 nan 0.000 0.218 34 P C 2.026 179.266 177.300 -0.100 0.000 1.149 34 P CA 1.558 64.632 63.100 -0.043 0.000 0.817 34 P CB -0.119 31.663 31.700 0.137 0.000 0.785 35 V N 0.979 120.857 119.914 -0.060 0.000 2.307 35 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 35 V C 2.848 178.883 176.094 -0.099 0.000 1.045 35 V CA 2.229 64.484 62.300 -0.076 0.000 1.024 35 V CB -1.629 30.191 31.823 -0.005 0.000 0.651 35 V HN 0.094 nan 8.190 nan 0.000 0.449 36 A N -0.493 122.263 122.820 -0.107 0.000 1.930 36 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 36 A C 2.380 179.841 177.584 -0.204 0.000 1.175 36 A CA 2.366 54.325 52.037 -0.130 0.000 0.627 36 A CB -0.882 18.042 19.000 -0.126 0.000 0.815 36 A HN 0.496 nan 8.150 nan 0.000 0.443 37 T N -0.294 114.056 114.554 -0.340 0.000 2.746 37 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 37 T C 1.947 176.524 174.700 -0.204 0.000 1.039 37 T CA 1.439 63.332 62.100 -0.345 0.000 1.142 37 T CB -0.526 68.038 68.868 -0.507 0.000 0.866 37 T HN 0.578 nan 8.240 nan 0.000 0.444 38 G N 1.063 109.755 108.800 -0.180 0.000 2.402 38 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 38 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 38 G C 1.539 176.351 174.900 -0.146 0.000 1.162 38 G CA 0.321 45.330 45.100 -0.151 0.000 0.777 38 G HN 0.473 nan 8.290 nan 0.000 0.539 39 I N 1.333 121.824 120.570 -0.132 0.000 2.226 39 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 39 I C 3.276 179.312 176.117 -0.135 0.000 1.100 39 I CA 0.967 62.188 61.300 -0.132 0.000 1.374 39 I CB -0.164 37.805 38.000 -0.052 0.000 1.057 39 I HN 0.248 nan 8.210 nan 0.000 0.413 40 A N 0.559 123.323 122.820 -0.092 0.000 1.933 40 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 40 A C 2.375 179.904 177.584 -0.092 0.000 1.175 40 A CA 1.866 53.862 52.037 -0.068 0.000 0.628 40 A CB -0.496 18.461 19.000 -0.071 0.000 0.814 40 A HN 0.357 nan 8.150 nan 0.000 0.444 41 K N -0.291 120.045 120.400 -0.108 0.000 2.057 41 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 41 K C 1.883 178.414 176.600 -0.114 0.000 1.050 41 K CA 1.246 57.473 56.287 -0.099 0.000 0.935 41 K CB -0.300 32.143 32.500 -0.096 0.000 0.715 41 K HN 0.474 nan 8.250 nan 0.000 0.439 42 L N 0.951 122.088 121.223 -0.145 0.000 2.046 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 42 L C 2.505 179.259 176.870 -0.193 0.000 1.077 42 L CA 1.402 56.139 54.840 -0.172 0.000 0.747 42 L CB -0.676 41.253 42.059 -0.217 0.000 0.896 42 L HN 0.198 nan 8.230 nan 0.000 0.432 43 V N -2.555 117.227 119.914 -0.219 0.000 2.295 43 V HA -0.197 3.922 4.120 -0.000 0.000 0.246 43 V C 2.138 178.156 176.094 -0.126 0.000 1.049 43 V CA 1.968 64.147 62.300 -0.201 0.000 1.024 43 V CB -0.852 30.880 31.823 -0.151 0.000 0.648 43 V HN 0.415 nan 8.190 nan 0.000 0.447 44 N N 0.992 119.631 118.700 -0.102 0.000 2.188 44 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 44 N C 1.505 176.967 175.510 -0.080 0.000 1.018 44 N CA 1.812 54.811 53.050 -0.085 0.000 0.858 44 N CB -0.541 37.904 38.487 -0.070 0.000 0.989 44 N HN 0.574 nan 8.380 nan 0.000 0.426 45 D N 0.480 120.830 120.400 -0.084 0.000 2.312 45 D HA 0.044 4.684 4.640 -0.000 0.000 0.211 45 D C 1.549 177.805 176.300 -0.074 0.000 0.964 45 D CA 0.329 54.286 54.000 -0.072 0.000 0.877 45 D CB -0.090 40.667 40.800 -0.072 0.000 0.924 45 D HN 0.216 nan 8.370 nan 0.000 0.515 46 A N 0.538 123.303 122.820 -0.091 0.000 2.119 46 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 46 A C 0.543 178.085 177.584 -0.070 0.000 1.152 46 A CA 0.258 52.242 52.037 -0.088 0.000 0.708 46 A CB -0.658 18.271 19.000 -0.118 0.000 0.805 46 A HN 0.349 nan 8.150 nan 0.000 0.460 47 N N -1.311 117.348 118.700 -0.069 0.000 2.696 47 N HA -0.149 4.591 4.740 -0.000 0.000 0.256 47 N C 0.200 175.678 175.510 -0.053 0.000 1.031 47 N CA 0.287 53.302 53.050 -0.058 0.000 0.730 47 N CB -1.124 37.336 38.487 -0.045 0.000 0.894 47 N HN 0.707 nan 8.380 nan 0.000 0.544 48 V N -2.885 116.993 119.914 -0.060 0.000 3.121 48 V HA 0.610 4.730 4.120 -0.000 0.000 0.344 48 V C 1.407 177.476 176.094 -0.042 0.000 1.390 48 V CA 0.518 62.791 62.300 -0.046 0.000 1.177 48 V CB 0.545 32.337 31.823 -0.052 0.000 1.163 48 V HN 0.592 nan 8.190 nan 0.000 0.484 49 G N 0.993 109.758 108.800 -0.058 0.000 2.141 49 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 49 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 49 G C -0.169 174.670 174.900 -0.101 0.000 0.982 49 G CA 0.394 45.454 45.100 -0.067 0.000 0.662 49 G HN 0.629 nan 8.290 nan 0.000 0.527 50 I N -0.184 120.320 120.570 -0.110 0.000 2.465 50 I HA 0.568 4.737 4.170 -0.000 0.000 0.291 50 I C 0.159 176.159 176.117 -0.194 0.000 1.014 50 I CA -1.264 59.958 61.300 -0.131 0.000 1.093 50 I CB 2.019 40.001 38.000 -0.030 0.000 1.267 50 I HN 0.038 nan 8.210 nan 0.000 0.431 51 R N 5.491 125.792 120.500 -0.332 0.000 2.320 51 R HA 0.736 5.075 4.340 -0.000 0.000 0.319 51 R C -1.267 174.935 176.300 -0.163 0.000 0.969 51 R CA -0.288 55.602 56.100 -0.350 0.000 0.857 51 R CB 1.117 30.933 30.300 -0.807 0.000 1.160 51 R HN 0.717 nan 8.270 nan 0.000 0.491 52 A N 4.378 127.162 122.820 -0.060 0.000 2.337 52 A HA 0.674 4.994 4.320 -0.000 0.000 0.331 52 A C -1.057 176.530 177.584 0.006 0.000 1.137 52 A CA -0.772 51.266 52.037 0.001 0.000 0.807 52 A CB 0.896 19.920 19.000 0.040 0.000 1.250 52 A HN 0.921 nan 8.150 nan 0.000 0.468 53 N N 0.151 118.854 118.700 0.006 0.000 2.331 53 N HA 0.589 5.329 4.740 -0.000 0.000 0.280 53 N C -1.079 174.395 175.510 -0.061 0.000 1.155 53 N CA -0.154 52.889 53.050 -0.010 0.000 0.822 53 N CB 2.099 40.608 38.487 0.036 0.000 1.619 53 N HN 0.764 nan 8.380 nan 0.000 0.476 54 A N 1.595 124.363 122.820 -0.086 0.000 2.301 54 A HA 0.667 4.987 4.320 -0.000 0.000 0.312 54 A C -0.211 177.364 177.584 -0.016 0.000 1.182 54 A CA -0.708 51.253 52.037 -0.126 0.000 0.826 54 A CB 0.650 19.490 19.000 -0.267 0.000 1.134 54 A HN 0.568 nan 8.150 nan 0.000 0.501 55 R N 1.536 122.008 120.500 -0.048 0.000 2.437 55 R HA 0.395 4.735 4.340 -0.000 0.000 0.310 55 R C -0.232 176.180 176.300 0.187 0.000 0.955 55 R CA -0.307 55.823 56.100 0.050 0.000 0.851 55 R CB 1.780 32.002 30.300 -0.130 0.000 1.161 55 R HN 0.759 nan 8.270 nan 0.000 0.446 56 S N 1.425 117.284 115.700 0.265 0.000 2.564 56 S HA 0.350 4.820 4.470 -0.000 0.000 0.278 56 S C 0.206 174.900 174.600 0.158 0.000 1.333 56 S CA 0.109 58.414 58.200 0.175 0.000 1.048 56 S CB 0.444 63.572 63.200 -0.119 0.000 0.900 56 S HN 0.707 nan 8.310 nan 0.000 0.505 57 T N 0.578 115.237 114.554 0.175 0.000 2.671 57 T HA 0.560 4.910 4.350 -0.000 0.000 0.300 57 T C 1.015 175.805 174.700 0.150 0.000 1.238 57 T CA -0.209 62.007 62.100 0.193 0.000 1.020 57 T CB 0.758 69.805 68.868 0.297 0.000 1.503 57 T HN 0.516 nan 8.240 nan 0.000 0.497 58 G N -0.973 107.911 108.800 0.140 0.000 2.650 58 G HA2 0.486 4.446 3.960 -0.000 0.000 0.214 58 G HA3 0.486 4.446 3.960 -0.000 0.000 0.214 58 G C 0.950 175.934 174.900 0.140 0.000 1.136 58 G CA 0.475 45.638 45.100 0.105 0.000 0.789 58 G HN 1.665 nan 8.290 nan 0.000 0.536 59 G N -0.924 107.999 108.800 0.206 0.000 2.318 59 G HA2 0.014 3.973 3.960 -0.000 0.000 0.367 59 G HA3 0.014 3.973 3.960 -0.000 0.000 0.367 59 G C 0.856 175.928 174.900 0.286 0.000 1.260 59 G CA 0.306 45.560 45.100 0.256 0.000 1.055 59 G HN 0.280 nan 8.290 nan 0.000 0.484 60 S N -0.832 115.052 115.700 0.306 0.000 2.368 60 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 60 S C 2.562 177.316 174.600 0.256 0.000 1.044 60 S CA 2.352 60.716 58.200 0.274 0.000 1.062 60 S CB -0.529 62.817 63.200 0.243 0.000 0.931 60 S HN 1.027 nan 8.310 nan 0.000 0.440 61 V N 1.905 121.970 119.914 0.252 0.000 2.295 61 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 61 V C 2.651 178.883 176.094 0.231 0.000 1.049 61 V CA 1.701 64.172 62.300 0.286 0.000 1.024 61 V CB -1.301 30.611 31.823 0.148 0.000 0.648 61 V HN 0.563 nan 8.190 nan 0.000 0.447 62 A N 0.473 123.395 122.820 0.170 0.000 1.940 62 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 62 A C 2.061 179.743 177.584 0.162 0.000 1.176 62 A CA 2.115 54.232 52.037 0.134 0.000 0.631 62 A CB -0.677 18.403 19.000 0.133 0.000 0.814 62 A HN 0.601 nan 8.150 nan 0.000 0.446 63 N N 0.179 119.025 118.700 0.244 0.000 2.084 63 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 63 N C 1.625 177.268 175.510 0.222 0.000 1.030 63 N CA 1.560 54.796 53.050 0.309 0.000 0.849 63 N CB -0.474 38.185 38.487 0.287 0.000 1.012 63 N HN 0.570 nan 8.380 nan 0.000 0.423 64 I N 1.161 121.850 120.570 0.199 0.000 2.252 64 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 64 I C 1.618 177.829 176.117 0.157 0.000 1.102 64 I CA 0.789 62.181 61.300 0.153 0.000 1.385 64 I CB -0.228 37.846 38.000 0.123 0.000 1.064 64 I HN 0.089 nan 8.210 nan 0.000 0.414 65 N N 1.166 119.985 118.700 0.198 0.000 2.166 65 N HA -0.131 4.608 4.740 -0.000 0.000 0.186 65 N C 1.885 177.394 175.510 -0.002 0.000 1.019 65 N CA 1.583 54.709 53.050 0.127 0.000 0.856 65 N CB -0.292 38.246 38.487 0.085 0.000 0.993 65 N HN 0.357 nan 8.380 nan 0.000 0.426 66 A N 0.972 123.736 122.820 -0.093 0.000 1.930 66 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 66 A C 2.313 179.794 177.584 -0.171 0.000 1.175 66 A CA 0.751 52.588 52.037 -0.333 0.000 0.627 66 A CB -0.495 17.929 19.000 -0.959 0.000 0.815 66 A HN 0.200 nan 8.150 nan 0.000 0.443 67 I N -0.311 120.259 120.570 -0.000 0.000 2.252 67 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 67 I C 2.390 178.526 176.117 0.031 0.000 1.102 67 I CA 1.540 62.877 61.300 0.061 0.000 1.385 67 I CB -0.376 37.680 38.000 0.094 0.000 1.064 67 I HN 0.406 nan 8.210 nan 0.000 0.414 68 N N 1.472 120.190 118.700 0.030 0.000 2.166 68 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 68 N C 1.653 177.169 175.510 0.011 0.000 1.019 68 N CA 1.640 54.708 53.050 0.030 0.000 0.856 68 N CB -0.057 38.463 38.487 0.056 0.000 0.993 68 N HN 0.310 nan 8.380 nan 0.000 0.426 69 A N -1.036 121.775 122.820 -0.014 0.000 2.206 69 A HA 0.350 4.670 4.320 -0.000 0.000 0.211 69 A C 1.528 179.095 177.584 -0.027 0.000 1.158 69 A CA 0.821 52.841 52.037 -0.029 0.000 0.761 69 A CB -0.745 18.219 19.000 -0.061 0.000 0.801 69 A HN 0.524 nan 8.150 nan 0.000 0.473 70 G N -0.754 108.037 108.800 -0.015 0.000 2.143 70 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.249 70 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.249 70 G C 0.542 175.446 174.900 0.006 0.000 0.981 70 G CA 0.712 45.817 45.100 0.007 0.000 0.665 70 G HN 0.593 nan 8.290 nan 0.000 0.528 71 E N -1.256 118.914 120.200 -0.050 0.000 2.122 71 E HA 0.220 4.569 4.350 -0.000 0.000 0.190 71 E C 0.298 176.981 176.600 0.139 0.000 0.977 71 E CA 0.482 56.843 56.400 -0.064 0.000 0.820 71 E CB 0.203 29.739 29.700 -0.273 0.000 0.770 71 E HN 0.418 nan 8.360 nan 0.000 0.462 72 F N 0.214 120.180 119.950 0.026 0.000 2.522 72 F HA 0.267 4.794 4.527 -0.000 0.000 0.324 72 F C 0.941 176.744 175.800 0.004 0.000 1.077 72 F CA -1.306 56.706 58.000 0.020 0.000 0.944 72 F CB 1.675 40.690 39.000 0.024 0.000 1.175 72 F HN -0.225 nan 8.300 nan 0.000 0.468 73 E N 0.802 121.109 120.200 0.179 0.000 2.216 73 E HA 0.199 4.549 4.350 -0.000 0.000 0.192 73 E C -0.117 176.480 176.600 -0.004 0.000 0.973 73 E CA 0.959 57.392 56.400 0.055 0.000 0.851 73 E CB 0.425 30.121 29.700 -0.007 0.000 0.804 73 E HN 0.487 nan 8.360 nan 0.000 0.477 74 M N -1.213 118.375 119.600 -0.020 0.000 2.716 74 M HA 0.728 5.208 4.480 -0.000 0.000 0.278 74 M C -1.544 174.733 176.300 -0.038 0.000 1.281 74 M CA -1.028 54.226 55.300 -0.076 0.000 0.814 74 M CB 2.720 35.194 32.600 -0.210 0.000 1.719 74 M HN -0.084 nan 8.290 nan 0.000 0.457 75 A N 0.787 123.576 122.820 -0.051 0.000 2.567 75 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 75 A C -2.303 175.208 177.584 -0.121 0.000 1.048 75 A CA -0.742 51.262 52.037 -0.055 0.000 0.661 75 A CB 1.244 20.285 19.000 0.070 0.000 1.288 75 A HN 0.600 nan 8.150 nan 0.000 0.424 76 L N 0.501 121.579 121.223 -0.241 0.000 2.325 76 L HA 0.870 5.210 4.340 -0.000 0.000 0.279 76 L C 0.536 177.119 176.870 -0.479 0.000 1.054 76 L CA 0.243 54.766 54.840 -0.529 0.000 0.804 76 L CB 0.982 42.385 42.059 -1.092 0.000 1.200 76 L HN 1.412 nan 8.230 nan 0.000 0.436 77 A N 3.085 125.702 122.820 -0.339 0.000 2.612 77 A HA 0.558 4.878 4.320 -0.000 0.000 0.293 77 A C -0.983 176.601 177.584 -0.000 0.000 1.075 77 A CA -0.658 51.355 52.037 -0.040 0.000 0.680 77 A CB 1.340 20.336 19.000 -0.007 0.000 1.279 77 A HN 0.662 nan 8.150 nan 0.000 0.411 78 Q N 1.051 120.898 119.800 0.079 0.000 2.373 78 Q HA 0.096 4.436 4.340 -0.000 0.000 0.255 78 Q C 0.970 176.869 176.000 -0.168 0.000 0.980 78 Q CA -0.182 55.608 55.803 -0.021 0.000 0.882 78 Q CB 0.866 29.603 28.738 -0.002 0.000 1.249 78 Q HN 0.804 nan 8.270 nan 0.000 0.438 79 N N 2.517 121.069 118.700 -0.247 0.000 2.166 79 N HA -0.234 4.506 4.740 -0.000 0.000 0.186 79 N C 0.890 175.934 175.510 -0.776 0.000 1.019 79 N CA 2.021 54.839 53.050 -0.386 0.000 0.856 79 N CB -0.331 37.977 38.487 -0.299 0.000 0.993 79 N HN 0.695 nan 8.380 nan 0.000 0.426 80 D N 1.525 121.374 120.400 -0.918 0.000 2.097 80 D HA -0.146 4.493 4.640 -0.000 0.000 0.195 80 D C 1.956 177.642 176.300 -1.024 0.000 0.989 80 D CA 0.675 53.843 54.000 -1.387 0.000 0.827 80 D CB -0.417 39.921 40.800 -0.769 0.000 0.966 80 D HN 0.207 nan 8.370 nan 0.000 0.456 81 I N 1.742 122.069 120.570 -0.404 0.000 2.286 81 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 81 I C 2.750 178.772 176.117 -0.158 0.000 1.115 81 I CA 0.954 62.216 61.300 -0.065 0.000 1.392 81 I CB -1.497 36.570 38.000 0.112 0.000 1.065 81 I HN 0.070 nan 8.210 nan 0.000 0.418 82 A N 0.216 122.898 122.820 -0.229 0.000 1.902 82 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 82 A C 2.389 179.864 177.584 -0.182 0.000 1.181 82 A CA 1.554 53.471 52.037 -0.199 0.000 0.623 82 A CB -1.116 17.781 19.000 -0.172 0.000 0.818 82 A HN 0.470 nan 8.150 nan 0.000 0.443 83 Y N -0.607 119.457 120.300 -0.394 0.000 2.145 83 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 83 Y C 2.178 178.052 175.900 -0.042 0.000 1.145 83 Y CA 1.967 59.929 58.100 -0.230 0.000 1.148 83 Y CB -0.492 37.762 38.460 -0.343 0.000 0.981 83 Y HN 0.380 nan 8.280 nan 0.000 0.507 84 Y N -0.097 120.226 120.300 0.038 0.000 2.207 84 Y HA -0.168 4.382 4.550 -0.000 0.000 0.287 84 Y C 2.647 178.454 175.900 -0.155 0.000 1.156 84 Y CA 0.684 58.801 58.100 0.028 0.000 1.182 84 Y CB -1.527 37.065 38.460 0.220 0.000 0.979 84 Y HN 0.261 nan 8.280 nan 0.000 0.521 85 A N -0.790 121.839 122.820 -0.318 0.000 1.872 85 A HA -0.218 4.102 4.320 -0.000 0.000 0.214 85 A C 2.126 179.483 177.584 -0.377 0.000 1.187 85 A CA 1.414 52.911 52.037 -0.899 0.000 0.614 85 A CB -1.376 16.825 19.000 -1.333 0.000 0.826 85 A HN 0.473 nan 8.150 nan 0.000 0.442 86 Y N 0.469 120.558 120.300 -0.351 0.000 2.181 86 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 86 Y C 2.371 178.137 175.900 -0.224 0.000 1.146 86 Y CA 2.243 60.194 58.100 -0.247 0.000 1.164 86 Y CB 0.020 38.355 38.460 -0.209 0.000 0.982 86 Y HN 0.322 nan 8.280 nan 0.000 0.515 87 Q N -0.246 119.397 119.800 -0.262 0.000 2.424 87 Q HA 0.160 4.500 4.340 -0.000 0.000 0.204 87 Q C 1.160 177.066 176.000 -0.157 0.000 0.933 87 Q CA 0.840 56.476 55.803 -0.279 0.000 0.929 87 Q CB 0.019 28.512 28.738 -0.408 0.000 1.037 87 Q HN 0.617 nan 8.270 nan 0.000 0.511 88 G N 2.078 110.822 108.800 -0.094 0.000 2.351 88 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.297 88 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.297 88 G C 0.208 175.146 174.900 0.063 0.000 1.054 88 G CA 0.395 45.506 45.100 0.019 0.000 1.123 88 G HN 0.484 nan 8.290 nan 0.000 0.512 89 C N -2.879 116.491 119.300 0.118 0.000 3.293 89 C HA 0.818 5.277 4.460 -0.000 0.000 0.362 89 C C 1.838 176.874 174.990 0.076 0.000 1.539 89 C CA 0.076 59.153 59.018 0.098 0.000 1.201 89 C CB 1.170 28.963 27.740 0.089 0.000 1.770 89 C HN 2.332 nan 8.230 nan 0.000 0.440 90 C N 0.480 119.774 119.300 -0.010 0.000 5.885 90 C HA -0.244 4.216 4.460 -0.000 0.000 0.328 90 C C 0.660 175.577 174.990 -0.122 0.000 2.432 90 C CA 2.080 61.011 59.018 -0.145 0.000 2.196 90 C CB -2.513 24.901 27.740 -0.544 0.000 3.235 90 C HN 1.475 nan 8.230 nan 0.000 0.261 91 I N -2.052 118.461 120.570 -0.096 0.000 2.562 91 I HA 0.543 4.713 4.170 -0.000 0.000 0.301 91 I C -1.268 174.827 176.117 -0.038 0.000 1.003 91 I CA -2.270 59.001 61.300 -0.050 0.000 1.127 91 I CB 1.229 39.224 38.000 -0.007 0.000 1.304 91 I HN -0.102 nan 8.210 nan 0.000 0.446 92 P HA -0.270 nan 4.420 nan 0.000 0.218 92 P C 1.549 178.753 177.300 -0.161 0.000 1.154 92 P CA 2.537 65.581 63.100 -0.093 0.000 0.872 92 P CB 0.130 31.774 31.700 -0.092 0.000 0.790 93 A N -2.264 120.378 122.820 -0.297 0.000 2.024 93 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 93 A C 1.566 178.703 177.584 -0.746 0.000 1.164 93 A CA 1.578 53.252 52.037 -0.605 0.000 0.643 93 A CB -1.422 17.020 19.000 -0.930 0.000 0.806 93 A HN 0.256 nan 8.150 nan 0.000 0.451 94 F N -1.454 118.510 119.950 0.023 0.000 2.746 94 F HA 0.237 4.764 4.527 -0.000 0.000 0.320 94 F C 0.477 176.280 175.800 0.004 0.000 1.097 94 F CA -0.475 57.538 58.000 0.021 0.000 1.195 94 F CB 0.373 39.405 39.000 0.053 0.000 1.056 94 F HN 0.063 nan 8.300 nan 0.000 0.562 95 E N 1.495 121.759 120.200 0.106 0.000 2.614 95 E HA 0.247 4.597 4.350 -0.000 0.000 0.245 95 E C 1.265 177.891 176.600 0.044 0.000 1.039 95 E CA 0.911 57.347 56.400 0.060 0.000 0.948 95 E CB 0.023 29.732 29.700 0.015 0.000 0.937 95 E HN 0.487 nan 8.360 nan 0.000 0.498 96 G N 4.650 113.474 108.800 0.041 0.000 2.168 96 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 96 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 96 G C 0.099 175.014 174.900 0.026 0.000 0.977 96 G CA 0.667 45.779 45.100 0.021 0.000 0.659 96 G HN 0.520 nan 8.290 nan 0.000 0.533 97 K N 1.052 121.489 120.400 0.061 0.000 2.954 97 K HA 0.287 4.607 4.320 -0.000 0.000 0.171 97 K C -2.575 174.089 176.600 0.106 0.000 1.079 97 K CA -1.506 54.826 56.287 0.074 0.000 0.908 97 K CB 2.215 34.766 32.500 0.085 0.000 1.142 97 K HN 0.229 nan 8.250 nan 0.000 0.613 98 P HA -0.003 nan 4.420 nan 0.000 0.269 98 P C -0.226 177.031 177.300 -0.072 0.000 1.209 98 P CA -0.188 62.872 63.100 -0.066 0.000 0.776 98 P CB 1.232 32.839 31.700 -0.155 0.000 0.876 99 V N 4.880 124.715 119.914 -0.131 0.000 2.250 99 V HA 0.125 4.245 4.120 -0.000 0.000 0.268 99 V C 1.305 177.342 176.094 -0.094 0.000 1.043 99 V CA -0.264 61.984 62.300 -0.087 0.000 0.814 99 V CB 0.663 32.423 31.823 -0.105 0.000 1.072 99 V HN 0.474 nan 8.190 nan 0.000 0.451 100 K N 0.998 121.323 120.400 -0.126 0.000 2.487 100 K HA 0.014 4.334 4.320 -0.000 0.000 0.192 100 K C 1.833 178.484 176.600 0.084 0.000 1.027 100 K CA 0.404 56.615 56.287 -0.127 0.000 1.054 100 K CB 0.187 32.572 32.500 -0.191 0.000 0.824 100 K HN 0.584 nan 8.250 nan 0.000 0.510 101 T N 1.112 115.702 114.554 0.059 0.000 3.088 101 T HA 0.088 4.438 4.350 -0.000 0.000 0.259 101 T C 0.877 175.627 174.700 0.084 0.000 1.122 101 T CA -0.230 61.909 62.100 0.066 0.000 1.095 101 T CB -0.169 68.724 68.868 0.041 0.000 0.930 101 T HN 0.251 nan 8.240 nan 0.000 0.508 102 I N 0.127 120.758 120.570 0.102 0.000 2.519 102 I HA 0.623 4.793 4.170 -0.000 0.000 0.287 102 I C -0.122 176.014 176.117 0.031 0.000 1.047 102 I CA -0.972 60.366 61.300 0.063 0.000 1.381 102 I CB 0.713 38.728 38.000 0.026 0.000 1.417 102 I HN -0.188 nan 8.210 nan 0.000 0.540 103 R N 3.969 124.482 120.500 0.022 0.000 2.771 103 R HA 0.717 5.056 4.340 -0.000 0.000 0.274 103 R C -0.968 175.338 176.300 0.009 0.000 0.987 103 R CA -0.983 55.118 56.100 0.003 0.000 0.908 103 R CB 2.115 32.464 30.300 0.081 0.000 1.213 103 R HN 0.896 nan 8.270 nan 0.000 0.468 104 A N 2.061 124.876 122.820 -0.007 0.000 2.316 104 A HA 0.526 4.846 4.320 -0.000 0.000 0.284 104 A C 0.813 178.440 177.584 0.072 0.000 1.115 104 A CA -0.372 51.670 52.037 0.008 0.000 0.812 104 A CB 0.501 19.488 19.000 -0.022 0.000 1.064 104 A HN 0.701 nan 8.150 nan 0.000 0.489 105 L N 0.450 121.714 121.223 0.070 0.000 2.526 105 L HA 0.499 4.839 4.340 -0.000 0.000 0.210 105 L C 0.802 177.747 176.870 0.125 0.000 1.048 105 L CA 0.928 55.824 54.840 0.094 0.000 0.852 105 L CB 0.231 42.334 42.059 0.072 0.000 1.128 105 L HN 0.841 nan 8.230 nan 0.000 0.482 106 A N -0.060 122.821 122.820 0.101 0.000 2.583 106 A HA 0.687 5.007 4.320 -0.000 0.000 0.298 106 A C -1.288 176.376 177.584 0.133 0.000 1.055 106 A CA -0.166 51.942 52.037 0.119 0.000 0.714 106 A CB 0.685 19.716 19.000 0.052 0.000 1.277 106 A HN 0.029 nan 8.150 nan 0.000 0.406 107 A N 1.218 124.105 122.820 0.111 0.000 2.363 107 A HA 0.679 4.999 4.320 -0.000 0.000 0.270 107 A C 0.512 178.253 177.584 0.261 0.000 1.121 107 A CA -0.256 51.837 52.037 0.093 0.000 0.800 107 A CB -0.031 18.984 19.000 0.025 0.000 1.052 107 A HN 1.028 nan 8.150 nan 0.000 0.493 108 L N 0.943 122.296 121.223 0.217 0.000 2.488 108 L HA 0.327 4.667 4.340 -0.000 0.000 0.186 108 L C 0.255 177.408 176.870 0.472 0.000 1.124 108 L CA 0.246 55.356 54.840 0.450 0.000 0.838 108 L CB -0.280 41.966 42.059 0.313 0.000 1.107 108 L HN 0.883 nan 8.230 nan 0.000 0.494 109 Y N -3.133 117.305 120.300 0.230 0.000 2.689 109 Y HA 0.645 5.195 4.550 -0.000 0.000 0.333 109 Y C -3.176 172.686 175.900 -0.063 0.000 1.208 109 Y CA -3.136 55.036 58.100 0.121 0.000 1.055 109 Y CB -0.052 38.526 38.460 0.198 0.000 1.304 109 Y HN -0.233 nan 8.280 nan 0.000 0.455 110 P HA 0.253 nan 4.420 nan 0.000 0.280 110 P C -1.245 175.981 177.300 -0.123 0.000 1.244 110 P CA -0.129 62.844 63.100 -0.211 0.000 0.784 110 P CB 0.885 32.371 31.700 -0.357 0.000 0.913 111 E N 1.660 121.778 120.200 -0.137 0.000 2.092 111 E HA 0.293 4.643 4.350 -0.000 0.000 0.271 111 E C -0.649 175.870 176.600 -0.135 0.000 0.919 111 E CA -0.798 55.561 56.400 -0.068 0.000 0.760 111 E CB 1.259 30.936 29.700 -0.038 0.000 1.106 111 E HN 0.165 nan 8.360 nan 0.000 0.408 112 V N 3.243 123.048 119.914 -0.181 0.000 2.509 112 V HA 0.109 4.229 4.120 -0.000 0.000 0.284 112 V C 0.357 176.469 176.094 0.030 0.000 1.047 112 V CA -0.809 61.352 62.300 -0.230 0.000 0.952 112 V CB 1.567 33.091 31.823 -0.497 0.000 0.988 112 V HN 0.421 nan 8.190 nan 0.000 0.469 113 V N 4.971 124.913 119.914 0.046 0.000 2.387 113 V HA 0.153 4.273 4.120 -0.000 0.000 0.260 113 V C -0.080 176.063 176.094 0.082 0.000 1.054 113 V CA -0.241 62.154 62.300 0.158 0.000 0.967 113 V CB -0.493 31.445 31.823 0.192 0.000 1.036 113 V HN 0.821 nan 8.190 nan 0.000 0.481 114 H N 2.895 121.992 119.070 0.045 0.000 2.562 114 H HA 0.516 5.072 4.556 -0.000 0.000 0.314 114 H C -0.268 174.995 175.328 -0.107 0.000 1.079 114 H CA -0.398 55.641 56.048 -0.014 0.000 1.349 114 H CB 1.437 31.185 29.762 -0.024 0.000 1.432 114 H HN 0.392 nan 8.280 nan 0.000 0.479 115 V N 5.406 125.245 119.914 -0.124 0.000 2.304 115 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 115 V C -0.417 175.531 176.094 -0.244 0.000 1.018 115 V CA -0.706 61.350 62.300 -0.407 0.000 0.814 115 V CB 1.055 32.565 31.823 -0.521 0.000 1.021 115 V HN 0.492 nan 8.190 nan 0.000 0.440 116 V N 3.992 123.783 119.914 -0.204 0.000 2.394 116 V HA 0.857 4.976 4.120 -0.000 0.000 0.282 116 V C 0.456 176.471 176.094 -0.131 0.000 1.031 116 V CA -0.322 61.900 62.300 -0.130 0.000 0.881 116 V CB 1.510 33.273 31.823 -0.100 0.000 0.982 116 V HN 0.902 nan 8.190 nan 0.000 0.451 117 A N 5.162 127.922 122.820 -0.100 0.000 2.374 117 A HA 0.770 5.090 4.320 -0.000 0.000 0.317 117 A C -0.150 177.401 177.584 -0.055 0.000 1.094 117 A CA -0.924 51.063 52.037 -0.082 0.000 0.765 117 A CB 1.204 20.154 19.000 -0.083 0.000 1.268 117 A HN 0.793 nan 8.150 nan 0.000 0.438 118 R N 1.161 121.634 120.500 -0.046 0.000 2.543 118 R HA 0.147 4.487 4.340 -0.000 0.000 0.277 118 R C 0.685 176.969 176.300 -0.027 0.000 1.074 118 R CA -0.282 55.798 56.100 -0.033 0.000 1.076 118 R CB 0.894 31.176 30.300 -0.029 0.000 0.993 118 R HN 0.802 nan 8.270 nan 0.000 0.459 119 K N 1.197 121.586 120.400 -0.019 0.000 2.020 119 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 119 K C 0.167 176.759 176.600 -0.012 0.000 1.050 119 K CA 1.638 57.917 56.287 -0.014 0.000 0.929 119 K CB 0.036 32.531 32.500 -0.007 0.000 0.714 119 K HN 0.489 nan 8.250 nan 0.000 0.443 120 D N -0.848 119.545 120.400 -0.011 0.000 3.071 120 D HA 0.147 4.787 4.640 -0.000 0.000 0.259 120 D C -0.098 176.195 176.300 -0.011 0.000 1.331 120 D CA 0.003 53.998 54.000 -0.009 0.000 0.861 120 D CB 0.790 41.586 40.800 -0.007 0.000 1.059 120 D HN 0.183 nan 8.370 nan 0.000 0.486 121 A N -0.304 122.507 122.820 -0.015 0.000 2.390 121 A HA 0.513 4.833 4.320 -0.000 0.000 0.232 121 A C 1.612 179.187 177.584 -0.015 0.000 1.233 121 A CA 0.235 52.261 52.037 -0.017 0.000 0.907 121 A CB 0.013 19.000 19.000 -0.023 0.000 0.967 121 A HN 0.265 nan 8.150 nan 0.000 0.512 122 G N -0.169 108.623 108.800 -0.013 0.000 2.198 122 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 122 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 122 G C -0.125 174.766 174.900 -0.015 0.000 1.042 122 G CA 0.493 45.587 45.100 -0.011 0.000 0.791 122 G HN 0.550 nan 8.290 nan 0.000 0.502 123 I N -0.486 120.070 120.570 -0.023 0.000 2.439 123 I HA 0.480 4.650 4.170 -0.000 0.000 0.283 123 I C 0.872 176.967 176.117 -0.037 0.000 1.023 123 I CA -1.123 60.156 61.300 -0.034 0.000 1.100 123 I CB 1.577 39.548 38.000 -0.048 0.000 1.238 123 I HN -0.050 nan 8.210 nan 0.000 0.445 124 R N 2.374 122.854 120.500 -0.033 0.000 2.435 124 R HA 0.242 4.581 4.340 -0.000 0.000 0.221 124 R C 0.462 176.739 176.300 -0.038 0.000 0.885 124 R CA 0.428 56.512 56.100 -0.027 0.000 1.018 124 R CB 0.871 31.165 30.300 -0.010 0.000 1.259 124 R HN 0.703 nan 8.270 nan 0.000 0.597 125 T N -3.670 110.852 114.554 -0.053 0.000 2.865 125 T HA 0.321 4.670 4.350 -0.000 0.000 0.294 125 T C 1.226 175.821 174.700 -0.176 0.000 1.119 125 T CA -0.681 61.369 62.100 -0.085 0.000 1.007 125 T CB 1.872 70.729 68.868 -0.018 0.000 1.225 125 T HN -0.259 nan 8.240 nan 0.000 0.515 126 V N 1.253 120.941 119.914 -0.376 0.000 2.407 126 V HA -0.083 4.037 4.120 -0.000 0.000 0.248 126 V C 3.135 179.055 176.094 -0.290 0.000 1.055 126 V CA 2.406 64.409 62.300 -0.495 0.000 1.049 126 V CB -1.530 29.594 31.823 -1.166 0.000 0.662 126 V HN 1.062 nan 8.190 nan 0.000 0.455 127 A N -0.236 122.465 122.820 -0.198 0.000 2.024 127 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 127 A C 1.866 179.450 177.584 0.000 0.000 1.164 127 A CA 1.845 53.883 52.037 0.001 0.000 0.643 127 A CB -0.504 18.558 19.000 0.102 0.000 0.806 127 A HN 0.548 nan 8.150 nan 0.000 0.451 128 D N -0.152 120.232 120.400 -0.026 0.000 2.371 128 D HA -0.007 4.633 4.640 -0.000 0.000 0.221 128 D C 1.525 177.818 176.300 -0.011 0.000 0.986 128 D CA 0.416 54.409 54.000 -0.013 0.000 0.899 128 D CB -0.120 40.667 40.800 -0.022 0.000 0.902 128 D HN 0.486 nan 8.370 nan 0.000 0.530 129 L N 0.275 121.491 121.223 -0.011 0.000 2.465 129 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 129 L C 1.351 178.240 176.870 0.032 0.000 1.145 129 L CA 0.265 55.114 54.840 0.015 0.000 0.834 129 L CB -0.234 41.858 42.059 0.054 0.000 0.944 129 L HN -0.148 nan 8.230 nan 0.000 0.451 130 K N 0.816 121.236 120.400 0.033 0.000 2.472 130 K HA 0.082 4.402 4.320 -0.000 0.000 0.280 130 K C 1.129 177.744 176.600 0.025 0.000 1.028 130 K CA 0.869 57.178 56.287 0.038 0.000 1.045 130 K CB 0.272 32.797 32.500 0.040 0.000 0.902 130 K HN 0.217 nan 8.250 nan 0.000 0.478 131 G N 2.942 111.756 108.800 0.024 0.000 2.179 131 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 131 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 131 G C -0.224 174.679 174.900 0.006 0.000 0.977 131 G CA 0.262 45.370 45.100 0.014 0.000 0.641 131 G HN 0.547 nan 8.290 nan 0.000 0.533 132 K N 0.145 120.549 120.400 0.006 0.000 2.106 132 K HA 0.537 4.857 4.320 -0.000 0.000 0.246 132 K C 0.547 177.140 176.600 -0.012 0.000 0.987 132 K CA -0.811 55.474 56.287 -0.004 0.000 0.904 132 K CB 0.834 33.332 32.500 -0.003 0.000 1.071 132 K HN 0.296 nan 8.250 nan 0.000 0.453 133 R N 0.786 121.274 120.500 -0.020 0.000 2.210 133 R HA 0.309 4.649 4.340 -0.000 0.000 0.338 133 R C -0.512 175.769 176.300 -0.033 0.000 1.062 133 R CA -0.406 55.675 56.100 -0.032 0.000 0.902 133 R CB 0.548 30.828 30.300 -0.032 0.000 1.050 133 R HN 0.167 nan 8.270 nan 0.000 0.461 134 V N 3.945 123.832 119.914 -0.044 0.000 2.540 134 V HA 0.229 4.349 4.120 -0.000 0.000 0.302 134 V C -0.010 176.049 176.094 -0.059 0.000 1.035 134 V CA -0.998 61.289 62.300 -0.021 0.000 0.873 134 V CB 2.227 34.075 31.823 0.041 0.000 0.992 134 V HN 0.424 nan 8.190 nan 0.000 0.428 135 V N 5.793 125.692 119.914 -0.025 0.000 2.387 135 V HA 0.071 4.191 4.120 -0.000 0.000 0.260 135 V C 1.091 177.182 176.094 -0.004 0.000 1.054 135 V CA 0.312 62.579 62.300 -0.055 0.000 0.967 135 V CB 1.295 33.081 31.823 -0.063 0.000 1.036 135 V HN 0.856 nan 8.190 nan 0.000 0.481 136 V N 2.382 122.214 119.914 -0.137 0.000 3.541 136 V HA 0.686 4.805 4.120 -0.000 0.000 0.267 136 V C 0.846 176.882 176.094 -0.096 0.000 1.213 136 V CA 0.746 62.921 62.300 -0.209 0.000 1.149 136 V CB -0.671 30.779 31.823 -0.621 0.000 0.822 136 V HN 1.166 nan 8.190 nan 0.000 0.462 137 G N -0.421 108.337 108.800 -0.070 0.000 2.347 137 G HA2 0.107 4.067 3.960 -0.000 0.000 0.477 137 G HA3 0.107 4.067 3.960 -0.000 0.000 0.477 137 G C -1.668 173.194 174.900 -0.064 0.000 1.349 137 G CA -0.194 44.880 45.100 -0.044 0.000 1.000 137 G HN 0.313 nan 8.290 nan 0.000 0.605 138 D N -1.029 119.341 120.400 -0.051 0.000 2.354 138 D HA 0.477 5.117 4.640 -0.000 0.000 0.247 138 D C 0.976 177.275 176.300 -0.002 0.000 1.138 138 D CA -0.211 53.765 54.000 -0.039 0.000 0.958 138 D CB 1.587 42.368 40.800 -0.031 0.000 1.144 138 D HN 0.408 nan 8.370 nan 0.000 0.458 139 V N 1.580 121.493 119.914 -0.003 0.000 2.529 139 V HA 0.358 4.478 4.120 -0.000 0.000 0.292 139 V C 1.533 177.646 176.094 0.031 0.000 1.028 139 V CA 0.940 63.245 62.300 0.009 0.000 1.074 139 V CB 0.402 32.225 31.823 0.001 0.000 0.958 139 V HN 0.898 nan 8.190 nan 0.000 0.481 140 G N 3.835 112.657 108.800 0.036 0.000 2.136 140 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 140 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 140 G C 0.273 175.231 174.900 0.096 0.000 0.989 140 G CA 0.224 45.358 45.100 0.056 0.000 0.682 140 G HN 1.239 nan 8.290 nan 0.000 0.522 141 S N -0.820 114.934 115.700 0.090 0.000 2.632 141 S HA 0.664 5.133 4.470 -0.000 0.000 0.271 141 S C 1.610 176.290 174.600 0.133 0.000 1.260 141 S CA 0.498 58.767 58.200 0.116 0.000 1.010 141 S CB 1.825 65.081 63.200 0.093 0.000 0.965 141 S HN 1.300 nan 8.310 nan 0.000 0.534 142 G N 0.652 109.544 108.800 0.154 0.000 2.430 142 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.216 142 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.216 142 G C 1.172 176.158 174.900 0.142 0.000 1.146 142 G CA 0.799 45.992 45.100 0.156 0.000 0.793 142 G HN 0.730 nan 8.290 nan 0.000 0.537 143 T N 0.688 115.331 114.554 0.149 0.000 2.653 143 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 143 T C 2.104 176.872 174.700 0.113 0.000 1.035 143 T CA 1.716 63.917 62.100 0.169 0.000 1.154 143 T CB -0.234 68.763 68.868 0.215 0.000 0.862 143 T HN 0.603 nan 8.240 nan 0.000 0.441 144 E N 0.265 120.522 120.200 0.095 0.000 2.118 144 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 144 E C 2.245 178.905 176.600 0.101 0.000 0.992 144 E CA 0.960 57.426 56.400 0.110 0.000 0.804 144 E CB 0.022 29.798 29.700 0.126 0.000 0.741 144 E HN 0.385 nan 8.360 nan 0.000 0.458 145 Q N 0.476 120.318 119.800 0.069 0.000 2.079 145 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 145 Q C 1.783 177.779 176.000 -0.006 0.000 0.974 145 Q CA 1.594 57.407 55.803 0.017 0.000 0.840 145 Q CB -0.524 28.263 28.738 0.082 0.000 0.898 145 Q HN 0.448 nan 8.270 nan 0.000 0.430 146 N N 0.899 119.649 118.700 0.084 0.000 2.166 146 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 146 N C 1.759 177.290 175.510 0.036 0.000 1.019 146 N CA 1.065 54.210 53.050 0.159 0.000 0.856 146 N CB -0.113 38.538 38.487 0.274 0.000 0.993 146 N HN 0.237 nan 8.380 nan 0.000 0.426 147 A N 1.446 124.203 122.820 -0.104 0.000 1.902 147 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 147 A C 2.128 179.579 177.584 -0.221 0.000 1.181 147 A CA 1.215 52.956 52.037 -0.493 0.000 0.623 147 A CB -0.520 17.960 19.000 -0.866 0.000 0.818 147 A HN 0.198 nan 8.150 nan 0.000 0.443 148 R N -0.529 119.860 120.500 -0.185 0.000 2.081 148 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 148 R C 2.358 178.521 176.300 -0.229 0.000 1.131 148 R CA 1.850 57.713 56.100 -0.394 0.000 0.960 148 R CB -0.271 29.657 30.300 -0.619 0.000 0.856 148 R HN 0.704 nan 8.270 nan 0.000 0.436 149 Q N -0.034 119.632 119.800 -0.224 0.000 2.079 149 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 149 Q C 2.164 178.140 176.000 -0.039 0.000 0.974 149 Q CA 1.590 57.244 55.803 -0.248 0.000 0.840 149 Q CB -0.020 28.438 28.738 -0.466 0.000 0.898 149 Q HN 0.407 nan 8.270 nan 0.000 0.430 150 I N 0.419 120.993 120.570 0.008 0.000 2.252 150 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 150 I C 2.064 178.318 176.117 0.230 0.000 1.102 150 I CA 0.972 62.347 61.300 0.124 0.000 1.385 150 I CB -0.149 37.970 38.000 0.197 0.000 1.064 150 I HN 0.214 nan 8.210 nan 0.000 0.414 151 L N 0.336 121.647 121.223 0.147 0.000 2.083 151 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 151 L C 2.599 179.573 176.870 0.172 0.000 1.083 151 L CA 1.423 56.365 54.840 0.172 0.000 0.752 151 L CB -0.556 41.578 42.059 0.126 0.000 0.899 151 L HN 0.314 nan 8.230 nan 0.000 0.433 152 E N 0.401 120.662 120.200 0.101 0.000 2.118 152 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 152 E C 2.163 178.839 176.600 0.126 0.000 0.992 152 E CA 1.156 57.616 56.400 0.099 0.000 0.804 152 E CB 0.009 29.768 29.700 0.098 0.000 0.741 152 E HN 0.478 nan 8.360 nan 0.000 0.458 153 A N -0.250 122.658 122.820 0.147 0.000 2.070 153 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 153 A C 1.147 178.701 177.584 -0.049 0.000 1.159 153 A CA 0.989 53.061 52.037 0.057 0.000 0.656 153 A CB -0.428 18.596 19.000 0.040 0.000 0.800 153 A HN 0.425 nan 8.150 nan 0.000 0.453 154 Y N -1.090 119.240 120.300 0.049 0.000 2.555 154 Y HA 0.380 4.930 4.550 -0.000 0.000 0.259 154 Y C 1.610 177.537 175.900 0.045 0.000 1.179 154 Y CA 0.207 58.336 58.100 0.048 0.000 1.230 154 Y CB 0.297 38.792 38.460 0.058 0.000 1.146 154 Y HN 0.402 nan 8.280 nan 0.000 0.526 155 G N 0.846 109.733 108.800 0.145 0.000 2.160 155 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 155 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 155 G C -0.254 174.706 174.900 0.100 0.000 1.008 155 G CA 0.295 45.455 45.100 0.099 0.000 0.724 155 G HN 0.303 nan 8.290 nan 0.000 0.514 156 L N -0.402 120.894 121.223 0.120 0.000 2.279 156 L HA 0.929 5.269 4.340 -0.000 0.000 0.262 156 L C 0.729 177.646 176.870 0.078 0.000 1.019 156 L CA -0.465 54.436 54.840 0.102 0.000 0.823 156 L CB 2.328 44.461 42.059 0.123 0.000 1.358 156 L HN 0.393 nan 8.230 nan 0.000 0.432 157 T N -3.996 110.604 114.554 0.077 0.000 2.838 157 T HA 0.423 4.772 4.350 -0.000 0.000 0.292 157 T C 0.568 175.378 174.700 0.183 0.000 1.113 157 T CA -0.579 61.546 62.100 0.041 0.000 1.008 157 T CB 0.912 69.780 68.868 -0.001 0.000 1.259 157 T HN 0.211 nan 8.240 nan 0.000 0.520 158 F N 1.039 120.974 119.950 -0.024 0.000 2.269 158 F HA 0.054 4.580 4.527 -0.000 0.000 0.301 158 F C 1.904 177.696 175.800 -0.014 0.000 1.082 158 F CA 0.634 58.616 58.000 -0.030 0.000 1.360 158 F CB -0.976 37.997 39.000 -0.045 0.000 1.041 158 F HN 0.567 nan 8.300 nan 0.000 0.512 159 D N -0.304 120.203 120.400 0.179 0.000 2.371 159 D HA -0.103 4.537 4.640 -0.000 0.000 0.221 159 D C 1.418 177.764 176.300 0.076 0.000 0.986 159 D CA 0.698 54.758 54.000 0.100 0.000 0.899 159 D CB -0.191 40.648 40.800 0.066 0.000 0.902 159 D HN 0.312 nan 8.370 nan 0.000 0.530 160 D N -0.067 120.387 120.400 0.090 0.000 2.354 160 D HA 0.063 4.703 4.640 -0.000 0.000 0.209 160 D C 0.950 177.286 176.300 0.061 0.000 1.015 160 D CA 0.048 54.090 54.000 0.070 0.000 0.867 160 D CB 1.023 41.869 40.800 0.076 0.000 0.933 160 D HN 0.219 nan 8.370 nan 0.000 0.520 161 L N 0.075 121.337 121.223 0.065 0.000 2.439 161 L HA 0.286 4.626 4.340 -0.000 0.000 0.261 161 L C 1.977 178.854 176.870 0.012 0.000 1.153 161 L CA -0.422 54.437 54.840 0.032 0.000 0.808 161 L CB 0.987 43.046 42.059 0.000 0.000 1.126 161 L HN -0.090 nan 8.230 nan 0.000 0.460 162 G N 0.413 109.212 108.800 -0.000 0.000 2.448 162 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 162 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 162 G C 0.392 175.281 174.900 -0.019 0.000 1.135 162 G CA 0.385 45.481 45.100 -0.006 0.000 0.784 162 G HN 0.630 nan 8.290 nan 0.000 0.543 163 Q N -1.255 118.523 119.800 -0.037 0.000 2.443 163 Q HA 0.522 4.862 4.340 -0.000 0.000 0.258 163 Q C -1.886 174.048 176.000 -0.110 0.000 0.967 163 Q CA -0.728 55.040 55.803 -0.058 0.000 0.951 163 Q CB 1.552 30.260 28.738 -0.050 0.000 1.459 163 Q HN 0.119 nan 8.270 nan 0.000 0.415 164 A N 5.637 128.363 122.820 -0.156 0.000 2.412 164 A HA 0.550 4.870 4.320 -0.000 0.000 0.334 164 A C -0.590 176.853 177.584 -0.234 0.000 1.419 164 A CA -0.476 51.375 52.037 -0.310 0.000 0.930 164 A CB -0.103 18.618 19.000 -0.464 0.000 1.149 164 A HN 0.677 nan 8.150 nan 0.000 0.515 165 I N 2.279 122.732 120.570 -0.195 0.000 2.342 165 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 165 I C 0.378 176.410 176.117 -0.142 0.000 1.010 165 I CA -0.102 61.116 61.300 -0.136 0.000 1.308 165 I CB 1.085 39.024 38.000 -0.101 0.000 1.400 165 I HN 0.556 nan 8.210 nan 0.000 0.488 166 R N 6.483 126.918 120.500 -0.108 0.000 2.320 166 R HA 0.641 4.981 4.340 -0.000 0.000 0.319 166 R C -0.983 175.273 176.300 -0.074 0.000 0.969 166 R CA -0.518 55.528 56.100 -0.090 0.000 0.857 166 R CB 1.628 31.889 30.300 -0.065 0.000 1.160 166 R HN 0.579 nan 8.270 nan 0.000 0.491 167 V N -1.208 118.654 119.914 -0.086 0.000 3.202 167 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 167 V C 0.177 176.207 176.094 -0.107 0.000 1.283 167 V CA -1.183 61.068 62.300 -0.083 0.000 1.065 167 V CB 1.723 33.496 31.823 -0.083 0.000 1.079 167 V HN 0.694 nan 8.190 nan 0.000 0.448 168 S N 0.786 116.426 115.700 -0.100 0.000 2.596 168 S HA 0.594 5.064 4.470 -0.000 0.000 0.260 168 S C 1.423 175.913 174.600 -0.183 0.000 1.336 168 S CA 0.225 58.352 58.200 -0.122 0.000 0.993 168 S CB 1.035 64.180 63.200 -0.091 0.000 0.923 168 S HN 2.121 nan 8.310 nan 0.000 0.567 169 A N 1.594 124.274 122.820 -0.232 0.000 1.902 169 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 169 A C 2.545 180.027 177.584 -0.169 0.000 1.181 169 A CA 2.177 54.031 52.037 -0.305 0.000 0.623 169 A CB -1.808 17.031 19.000 -0.268 0.000 0.818 169 A HN 1.364 nan 8.150 nan 0.000 0.443 170 S N -0.570 115.062 115.700 -0.113 0.000 2.368 170 S HA -0.293 4.177 4.470 -0.000 0.000 0.225 170 S C 2.120 176.672 174.600 -0.080 0.000 1.030 170 S CA 1.579 59.731 58.200 -0.080 0.000 0.999 170 S CB -0.582 62.577 63.200 -0.068 0.000 0.844 170 S HN 0.673 nan 8.310 nan 0.000 0.459 171 Q N 1.466 121.214 119.800 -0.086 0.000 2.079 171 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 171 Q C 2.253 178.203 176.000 -0.084 0.000 0.974 171 Q CA 1.537 57.294 55.803 -0.076 0.000 0.840 171 Q CB -0.931 27.763 28.738 -0.074 0.000 0.898 171 Q HN 0.695 nan 8.270 nan 0.000 0.430 172 G N 1.665 110.397 108.800 -0.113 0.000 2.421 172 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 172 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 172 G C 1.428 176.269 174.900 -0.097 0.000 1.171 172 G CA 1.058 46.087 45.100 -0.117 0.000 0.775 172 G HN 0.611 nan 8.290 nan 0.000 0.543 173 I N -1.539 118.973 120.570 -0.097 0.000 2.676 173 I HA 0.021 4.191 4.170 -0.000 0.000 0.259 173 I C 2.431 178.515 176.117 -0.056 0.000 1.194 173 I CA 1.738 62.994 61.300 -0.073 0.000 1.473 173 I CB -0.177 37.785 38.000 -0.064 0.000 1.096 173 I HN 0.137 nan 8.210 nan 0.000 0.443 174 Q N 1.904 121.671 119.800 -0.055 0.000 2.079 174 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 174 Q C 2.118 178.093 176.000 -0.042 0.000 0.974 174 Q CA 1.827 57.604 55.803 -0.043 0.000 0.840 174 Q CB -0.426 28.287 28.738 -0.042 0.000 0.898 174 Q HN 0.663 nan 8.270 nan 0.000 0.430 175 L N -0.628 120.565 121.223 -0.049 0.000 2.083 175 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 175 L C 2.394 179.238 176.870 -0.042 0.000 1.083 175 L CA 0.920 55.733 54.840 -0.045 0.000 0.752 175 L CB -0.498 41.530 42.059 -0.052 0.000 0.899 175 L HN 0.342 nan 8.230 nan 0.000 0.433 176 M N -0.696 118.876 119.600 -0.047 0.000 2.086 176 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 176 M C 2.268 178.547 176.300 -0.035 0.000 1.067 176 M CA 1.791 57.065 55.300 -0.043 0.000 1.116 176 M CB -0.962 31.608 32.600 -0.050 0.000 1.348 176 M HN 0.295 nan 8.290 nan 0.000 0.407 177 Q N 0.168 119.948 119.800 -0.033 0.000 2.135 177 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 177 Q C 0.992 176.979 176.000 -0.023 0.000 0.981 177 Q CA 1.301 57.089 55.803 -0.026 0.000 0.856 177 Q CB -0.042 28.681 28.738 -0.024 0.000 0.902 177 Q HN 0.476 nan 8.270 nan 0.000 0.425 178 D N -0.155 120.230 120.400 -0.025 0.000 2.328 178 D HA 0.025 4.665 4.640 -0.000 0.000 0.226 178 D C -0.222 176.065 176.300 -0.022 0.000 1.066 178 D CA 0.217 54.204 54.000 -0.022 0.000 0.861 178 D CB 0.294 41.080 40.800 -0.023 0.000 0.912 178 D HN 0.155 nan 8.370 nan 0.000 0.521 179 K N -0.367 120.019 120.400 -0.024 0.000 3.160 179 K HA -0.239 4.080 4.320 -0.000 0.000 0.280 179 K C 0.901 177.487 176.600 -0.024 0.000 1.154 179 K CA 0.366 56.639 56.287 -0.023 0.000 0.822 179 K CB -1.100 31.389 32.500 -0.019 0.000 1.239 179 K HN 0.194 nan 8.250 nan 0.000 0.489 180 R N -0.189 120.295 120.500 -0.028 0.000 2.300 180 R HA 0.220 4.560 4.340 -0.000 0.000 0.199 180 R C 0.544 176.824 176.300 -0.033 0.000 0.920 180 R CA 0.698 56.781 56.100 -0.029 0.000 1.046 180 R CB 0.676 30.958 30.300 -0.030 0.000 0.984 180 R HN 0.272 nan 8.270 nan 0.000 0.493 181 A N -0.011 122.788 122.820 -0.035 0.000 2.498 181 A HA 0.362 4.682 4.320 -0.000 0.000 0.298 181 A C -0.742 176.821 177.584 -0.035 0.000 1.075 181 A CA -0.831 51.183 52.037 -0.038 0.000 0.714 181 A CB 1.558 20.530 19.000 -0.046 0.000 1.299 181 A HN -0.039 nan 8.150 nan 0.000 0.407 182 D N 0.052 120.432 120.400 -0.033 0.000 2.422 182 D HA 0.400 5.040 4.640 -0.000 0.000 0.218 182 D C 0.599 176.874 176.300 -0.043 0.000 1.047 182 D CA 1.466 55.446 54.000 -0.033 0.000 0.885 182 D CB 0.905 41.689 40.800 -0.027 0.000 1.035 182 D HN 0.779 nan 8.370 nan 0.000 0.502 183 A N 0.379 123.173 122.820 -0.043 0.000 2.609 183 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 183 A C -1.887 175.670 177.584 -0.046 0.000 1.096 183 A CA -0.614 51.384 52.037 -0.065 0.000 0.684 183 A CB 1.723 20.673 19.000 -0.083 0.000 1.282 183 A HN 0.092 nan 8.150 nan 0.000 0.412 184 L N 0.261 121.437 121.223 -0.078 0.000 2.482 184 L HA 0.821 5.161 4.340 -0.000 0.000 0.263 184 L C -2.008 174.842 176.870 -0.033 0.000 0.957 184 L CA -0.516 54.312 54.840 -0.021 0.000 0.836 184 L CB 1.568 43.594 42.059 -0.055 0.000 1.324 184 L HN 0.678 nan 8.230 nan 0.000 0.406 185 F N 4.281 124.219 119.950 -0.019 0.000 2.425 185 F HA 0.600 5.127 4.527 -0.000 0.000 0.331 185 F C -0.801 175.064 175.800 0.108 0.000 1.085 185 F CA -0.105 57.926 58.000 0.053 0.000 1.028 185 F CB 1.662 40.695 39.000 0.055 0.000 1.177 185 F HN 0.331 nan 8.300 nan 0.000 0.487 186 Y N 1.267 121.684 120.300 0.195 0.000 2.275 186 Y HA 0.227 4.777 4.550 -0.000 0.000 0.319 186 Y C -0.862 175.110 175.900 0.120 0.000 1.204 186 Y CA -1.585 56.563 58.100 0.080 0.000 1.136 186 Y CB 1.329 39.749 38.460 -0.067 0.000 1.228 186 Y HN 0.458 nan 8.280 nan 0.000 0.413 187 T N 5.463 120.188 114.554 0.285 0.000 2.747 187 T HA 0.581 4.931 4.350 -0.000 0.000 0.301 187 T C -0.699 173.905 174.700 -0.160 0.000 0.952 187 T CA -0.105 62.064 62.100 0.115 0.000 0.983 187 T CB 0.355 69.309 68.868 0.143 0.000 0.930 187 T HN 0.434 nan 8.240 nan 0.000 0.494 188 V N 2.716 122.502 119.914 -0.214 0.000 3.204 188 V HA 0.797 4.917 4.120 -0.000 0.000 0.298 188 V C 0.132 176.161 176.094 -0.109 0.000 1.328 188 V CA -0.679 61.381 62.300 -0.400 0.000 1.035 188 V CB 2.133 33.312 31.823 -1.073 0.000 1.095 188 V HN 0.879 nan 8.190 nan 0.000 0.442 189 G N 2.903 111.696 108.800 -0.011 0.000 2.554 189 G HA2 0.416 4.376 3.960 -0.000 0.000 0.238 189 G HA3 0.416 4.376 3.960 -0.000 0.000 0.238 189 G C -0.210 174.733 174.900 0.072 0.000 1.259 189 G CA -0.490 44.652 45.100 0.070 0.000 0.843 189 G HN 0.894 nan 8.290 nan 0.000 0.582 190 L N 0.850 122.171 121.223 0.163 0.000 2.483 190 L HA 0.291 4.631 4.340 -0.000 0.000 0.276 190 L C 1.654 178.661 176.870 0.229 0.000 1.213 190 L CA 1.220 56.230 54.840 0.284 0.000 0.843 190 L CB 0.532 42.765 42.059 0.290 0.000 1.107 190 L HN 1.015 nan 8.230 nan 0.000 0.487 191 G N 1.816 110.780 108.800 0.272 0.000 2.136 191 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 191 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 191 G C 0.395 175.430 174.900 0.225 0.000 0.989 191 G CA -0.057 45.168 45.100 0.208 0.000 0.682 191 G HN 1.020 nan 8.290 nan 0.000 0.522 192 A N 0.261 123.184 122.820 0.171 0.000 2.546 192 A HA 0.636 4.956 4.320 -0.000 0.000 0.243 192 A C 1.741 179.399 177.584 0.122 0.000 1.063 192 A CA 1.499 53.579 52.037 0.072 0.000 0.757 192 A CB 0.400 19.326 19.000 -0.124 0.000 0.991 192 A HN 1.521 nan 8.150 nan 0.000 0.503 193 S N 2.559 118.334 115.700 0.124 0.000 2.374 193 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 193 S C 2.096 176.746 174.600 0.083 0.000 1.037 193 S CA 2.099 60.362 58.200 0.106 0.000 1.024 193 S CB -0.471 62.788 63.200 0.098 0.000 0.861 193 S HN 1.294 nan 8.310 nan 0.000 0.456 194 A N 1.688 124.561 122.820 0.088 0.000 1.908 194 A HA -0.028 4.291 4.320 -0.000 0.000 0.218 194 A C 2.104 179.698 177.584 0.016 0.000 1.181 194 A CA 1.627 53.700 52.037 0.061 0.000 0.627 194 A CB -0.647 18.419 19.000 0.110 0.000 0.818 194 A HN 0.592 nan 8.150 nan 0.000 0.445 195 I N -0.157 120.404 120.570 -0.014 0.000 2.353 195 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 195 I C 2.546 178.598 176.117 -0.107 0.000 1.119 195 I CA 1.291 62.482 61.300 -0.181 0.000 1.417 195 I CB -1.702 36.002 38.000 -0.494 0.000 1.078 195 I HN 0.484 nan 8.210 nan 0.000 0.421 196 Q N 0.411 120.270 119.800 0.099 0.000 2.050 196 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 196 Q C 2.246 178.304 176.000 0.096 0.000 0.980 196 Q CA 1.449 57.376 55.803 0.207 0.000 0.840 196 Q CB -0.185 28.673 28.738 0.201 0.000 0.898 196 Q HN 0.586 nan 8.270 nan 0.000 0.424 197 Q N 0.254 120.087 119.800 0.055 0.000 2.050 197 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 197 Q C 2.207 178.213 176.000 0.011 0.000 0.980 197 Q CA 1.092 56.913 55.803 0.030 0.000 0.840 197 Q CB -0.229 28.521 28.738 0.019 0.000 0.898 197 Q HN 0.250 nan 8.270 nan 0.000 0.424 198 L N 0.866 122.082 121.223 -0.012 0.000 2.012 198 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 198 L C 2.173 179.032 176.870 -0.018 0.000 1.073 198 L CA 2.237 57.058 54.840 -0.030 0.000 0.748 198 L CB -0.869 41.153 42.059 -0.063 0.000 0.891 198 L HN 0.143 nan 8.230 nan 0.000 0.431 199 A N -0.844 121.971 122.820 -0.008 0.000 1.933 199 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 199 A C 2.262 179.870 177.584 0.039 0.000 1.175 199 A CA 1.896 53.948 52.037 0.026 0.000 0.628 199 A CB -0.807 18.246 19.000 0.088 0.000 0.814 199 A HN 0.521 nan 8.150 nan 0.000 0.444 200 L N -0.403 120.845 121.223 0.041 0.000 2.156 200 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 200 L C 2.815 179.696 176.870 0.019 0.000 1.095 200 L CA 1.682 56.543 54.840 0.035 0.000 0.770 200 L CB -0.404 41.678 42.059 0.037 0.000 0.914 200 L HN 0.640 nan 8.230 nan 0.000 0.439 201 T N -5.473 109.087 114.554 0.011 0.000 3.057 201 T HA 0.082 4.431 4.350 -0.000 0.000 0.254 201 T C 0.693 175.392 174.700 -0.002 0.000 1.094 201 T CA 0.145 62.247 62.100 0.003 0.000 1.088 201 T CB 0.083 68.950 68.868 -0.003 0.000 0.934 201 T HN 0.079 nan 8.240 nan 0.000 0.497 202 T N 2.922 117.475 114.554 -0.003 0.000 2.909 202 T HA 0.535 4.885 4.350 -0.000 0.000 0.299 202 T C -3.173 171.525 174.700 -0.003 0.000 1.073 202 T CA -1.459 60.637 62.100 -0.007 0.000 0.999 202 T CB 2.150 71.008 68.868 -0.017 0.000 1.098 202 T HN -0.147 nan 8.240 nan 0.000 0.477 203 P HA 0.383 nan 4.420 nan 0.000 0.279 203 P C -0.882 176.415 177.300 -0.006 0.000 1.318 203 P CA -0.366 62.734 63.100 0.000 0.000 0.819 203 P CB -0.169 31.531 31.700 -0.001 0.000 0.927 204 I N 0.842 121.411 120.570 -0.003 0.000 3.294 204 I HA 0.978 5.148 4.170 -0.000 0.000 0.311 204 I C -0.845 175.271 176.117 -0.003 0.000 1.111 204 I CA -1.617 59.675 61.300 -0.013 0.000 0.976 204 I CB 1.747 39.731 38.000 -0.027 0.000 1.260 204 I HN 0.215 nan 8.210 nan 0.000 0.474 205 A N 1.987 124.799 122.820 -0.014 0.000 2.572 205 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 205 A C -1.444 176.128 177.584 -0.020 0.000 1.072 205 A CA -0.648 51.385 52.037 -0.006 0.000 0.691 205 A CB 1.295 20.289 19.000 -0.010 0.000 1.291 205 A HN 0.772 nan 8.150 nan 0.000 0.404 206 L N 1.673 122.894 121.223 -0.003 0.000 2.295 206 L HA 0.485 4.825 4.340 -0.000 0.000 0.285 206 L C -0.558 176.290 176.870 -0.037 0.000 1.035 206 L CA -0.965 53.864 54.840 -0.018 0.000 0.806 206 L CB 1.668 43.742 42.059 0.026 0.000 1.214 206 L HN 0.472 nan 8.230 nan 0.000 0.426 207 V N 2.938 122.803 119.914 -0.081 0.000 2.498 207 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 207 V C 0.720 176.772 176.094 -0.070 0.000 1.048 207 V CA -0.540 61.704 62.300 -0.092 0.000 0.967 207 V CB 1.354 33.080 31.823 -0.161 0.000 0.988 207 V HN 0.895 nan 8.190 nan 0.000 0.473 208 A N 4.918 127.720 122.820 -0.029 0.000 2.332 208 A HA 0.662 4.982 4.320 -0.000 0.000 0.258 208 A C -0.357 177.244 177.584 0.028 0.000 1.087 208 A CA -0.319 51.724 52.037 0.010 0.000 0.802 208 A CB 0.704 19.726 19.000 0.037 0.000 1.042 208 A HN 0.705 nan 8.150 nan 0.000 0.489 209 V N 2.503 122.460 119.914 0.071 0.000 2.376 209 V HA 0.191 4.311 4.120 -0.000 0.000 0.287 209 V C -0.531 175.655 176.094 0.153 0.000 1.015 209 V CA -0.686 61.699 62.300 0.142 0.000 0.834 209 V CB 1.459 33.338 31.823 0.093 0.000 1.001 209 V HN 0.966 nan 8.190 nan 0.000 0.428 210 D N 3.698 124.230 120.400 0.219 0.000 2.363 210 D HA 0.032 4.672 4.640 -0.000 0.000 0.263 210 D C 0.842 177.167 176.300 0.041 0.000 1.258 210 D CA -0.150 53.911 54.000 0.101 0.000 0.907 210 D CB 1.435 42.269 40.800 0.057 0.000 1.107 210 D HN 0.388 nan 8.370 nan 0.000 0.495 211 L N 5.362 126.609 121.223 0.041 0.000 2.079 211 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 211 L C 1.602 178.480 176.870 0.014 0.000 1.081 211 L CA 1.600 56.461 54.840 0.035 0.000 0.752 211 L CB -0.586 41.504 42.059 0.052 0.000 0.896 211 L HN 0.429 nan 8.230 nan 0.000 0.433 212 N N -0.443 118.257 118.700 -0.001 0.000 2.166 212 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 212 N C 1.880 177.364 175.510 -0.044 0.000 1.019 212 N CA 0.916 53.957 53.050 -0.015 0.000 0.856 212 N CB -0.265 38.212 38.487 -0.018 0.000 0.993 212 N HN 0.334 nan 8.380 nan 0.000 0.426 213 R N 0.733 121.178 120.500 -0.093 0.000 2.092 213 R HA 0.050 4.390 4.340 -0.000 0.000 0.231 213 R C 2.021 178.266 176.300 -0.092 0.000 1.119 213 R CA 0.413 56.413 56.100 -0.167 0.000 0.970 213 R CB -0.444 29.609 30.300 -0.411 0.000 0.864 213 R HN 0.242 nan 8.270 nan 0.000 0.440 214 I N 1.240 121.782 120.570 -0.048 0.000 2.252 214 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 214 I C 2.136 178.292 176.117 0.064 0.000 1.102 214 I CA 1.242 62.542 61.300 -0.000 0.000 1.385 214 I CB -1.050 36.920 38.000 -0.050 0.000 1.064 214 I HN 0.178 nan 8.210 nan 0.000 0.414 215 Q N 0.544 120.371 119.800 0.045 0.000 2.226 215 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 215 Q C 2.214 178.235 176.000 0.034 0.000 0.975 215 Q CA 1.529 57.362 55.803 0.051 0.000 0.866 215 Q CB -0.219 28.538 28.738 0.031 0.000 0.915 215 Q HN 0.531 nan 8.270 nan 0.000 0.440 216 A N 1.042 123.872 122.820 0.015 0.000 2.172 216 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 216 A C 1.671 179.266 177.584 0.020 0.000 1.154 216 A CA 0.816 52.856 52.037 0.005 0.000 0.701 216 A CB -0.437 18.552 19.000 -0.018 0.000 0.789 216 A HN 0.553 nan 8.150 nan 0.000 0.465 217 I N -5.995 114.609 120.570 0.056 0.000 3.813 217 I HA 0.518 4.688 4.170 -0.000 0.000 0.323 217 I C 1.304 177.466 176.117 0.075 0.000 1.536 217 I CA 0.297 61.636 61.300 0.064 0.000 1.083 217 I CB 0.100 38.195 38.000 0.158 0.000 1.265 217 I HN -0.003 nan 8.210 nan 0.000 0.507 218 A N 2.005 124.873 122.820 0.080 0.000 2.070 218 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 218 A C 2.245 179.831 177.584 0.002 0.000 1.159 218 A CA 1.415 53.505 52.037 0.088 0.000 0.656 218 A CB -0.342 18.695 19.000 0.061 0.000 0.800 218 A HN 0.520 nan 8.150 nan 0.000 0.453 219 K N -0.279 120.096 120.400 -0.042 0.000 2.211 219 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 219 K C 1.810 178.337 176.600 -0.122 0.000 1.050 219 K CA 1.462 57.706 56.287 -0.070 0.000 0.945 219 K CB -0.068 32.395 32.500 -0.061 0.000 0.732 219 K HN 0.472 nan 8.250 nan 0.000 0.451 220 K N -0.353 119.892 120.400 -0.260 0.000 2.128 220 K HA 0.008 4.327 4.320 -0.000 0.000 0.202 220 K C -0.125 176.168 176.600 -0.512 0.000 1.050 220 K CA 0.719 56.679 56.287 -0.545 0.000 0.966 220 K CB 0.348 32.224 32.500 -1.039 0.000 0.759 220 K HN 0.035 nan 8.250 nan 0.000 0.454 221 Y N 0.939 121.357 120.300 0.197 0.000 2.749 221 Y HA 0.232 4.782 4.550 -0.000 0.000 0.343 221 Y C -2.160 173.857 175.900 0.195 0.000 1.015 221 Y CA -2.893 55.392 58.100 0.307 0.000 1.270 221 Y CB 1.037 39.737 38.460 0.402 0.000 1.097 221 Y HN 0.002 nan 8.280 nan 0.000 0.571 222 P HA 0.042 nan 4.420 nan 0.000 0.255 222 P C 0.375 177.444 177.300 -0.385 0.000 1.248 222 P CA 0.559 63.540 63.100 -0.199 0.000 0.807 222 P CB 0.073 31.529 31.700 -0.406 0.000 1.150 223 F N -1.541 118.346 119.950 -0.104 0.000 2.765 223 F HA 0.192 4.718 4.527 -0.000 0.000 0.302 223 F C 1.062 176.773 175.800 -0.147 0.000 1.111 223 F CA -0.411 57.478 58.000 -0.184 0.000 1.359 223 F CB -0.609 38.221 39.000 -0.284 0.000 1.097 223 F HN -0.205 nan 8.300 nan 0.000 0.577 224 Y N 0.209 120.628 120.300 0.199 0.000 2.359 224 Y HA 0.401 4.951 4.550 -0.000 0.000 0.330 224 Y C 0.306 176.275 175.900 0.115 0.000 1.143 224 Y CA -0.590 57.605 58.100 0.158 0.000 1.318 224 Y CB 0.623 39.179 38.460 0.160 0.000 1.234 224 Y HN -0.383 nan 8.280 nan 0.000 0.522 225 V N 2.106 122.197 119.914 0.296 0.000 2.876 225 V HA 0.537 4.657 4.120 -0.000 0.000 0.312 225 V C 0.318 176.548 176.094 0.226 0.000 1.085 225 V CA -1.208 61.218 62.300 0.209 0.000 0.945 225 V CB 2.008 33.934 31.823 0.172 0.000 1.017 225 V HN 0.959 nan 8.190 nan 0.000 0.428 226 G N 1.708 110.611 108.800 0.172 0.000 2.432 226 G HA2 0.416 4.376 3.960 -0.000 0.000 0.239 226 G HA3 0.416 4.376 3.960 -0.000 0.000 0.239 226 G C -1.214 173.820 174.900 0.222 0.000 1.291 226 G CA 0.395 45.593 45.100 0.164 0.000 0.863 226 G HN 0.542 nan 8.290 nan 0.000 0.560 227 F N 1.606 121.590 119.950 0.056 0.000 2.604 227 F HA 0.378 4.905 4.527 -0.000 0.000 0.316 227 F C -1.018 174.804 175.800 0.037 0.000 1.136 227 F CA -1.294 56.736 58.000 0.049 0.000 0.989 227 F CB 1.942 40.969 39.000 0.045 0.000 1.258 227 F HN 0.342 nan 8.300 nan 0.000 0.451 228 N N 6.413 125.035 118.700 -0.131 0.000 2.419 228 N HA 0.439 5.179 4.740 -0.000 0.000 0.277 228 N C -0.734 174.853 175.510 0.128 0.000 1.006 228 N CA -0.287 52.774 53.050 0.018 0.000 0.923 228 N CB 2.239 40.686 38.487 -0.067 0.000 1.140 228 N HN 0.551 nan 8.380 nan 0.000 0.488 229 I N 3.770 124.474 120.570 0.224 0.000 2.308 229 I HA 0.171 4.341 4.170 -0.000 0.000 0.293 229 I C -1.972 174.220 176.117 0.124 0.000 1.078 229 I CA -1.708 59.734 61.300 0.236 0.000 1.292 229 I CB 0.669 38.773 38.000 0.174 0.000 1.423 229 I HN 0.125 nan 8.210 nan 0.000 0.493 230 P HA -0.040 nan 4.420 nan 0.000 0.264 230 P C 0.330 177.649 177.300 0.032 0.000 1.183 230 P CA -0.007 63.116 63.100 0.039 0.000 0.763 230 P CB 0.467 32.181 31.700 0.024 0.000 0.807 231 G N 2.054 110.870 108.800 0.027 0.000 2.432 231 G HA2 0.334 4.294 3.960 -0.000 0.000 0.239 231 G HA3 0.334 4.294 3.960 -0.000 0.000 0.239 231 G C 1.013 175.921 174.900 0.012 0.000 1.291 231 G CA 0.237 45.355 45.100 0.030 0.000 0.863 231 G HN 0.876 nan 8.290 nan 0.000 0.560 232 G N 1.030 109.840 108.800 0.017 0.000 2.175 232 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 232 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 232 G C 1.268 176.137 174.900 -0.053 0.000 0.982 232 G CA 1.028 46.126 45.100 -0.003 0.000 0.641 232 G HN 0.938 nan 8.290 nan 0.000 0.527 233 T N -0.598 113.890 114.554 -0.110 0.000 2.812 233 T HA 0.162 4.512 4.350 -0.000 0.000 0.264 233 T C 0.787 175.182 174.700 -0.507 0.000 1.042 233 T CA 1.568 63.464 62.100 -0.340 0.000 1.140 233 T CB -0.039 68.544 68.868 -0.476 0.000 0.870 233 T HN 0.503 nan 8.240 nan 0.000 0.445 234 Y N 0.299 120.640 120.300 0.069 0.000 2.485 234 Y HA 0.547 5.097 4.550 -0.000 0.000 0.345 234 Y C 0.040 175.965 175.900 0.042 0.000 0.998 234 Y CA -1.751 56.386 58.100 0.061 0.000 1.059 234 Y CB 1.078 39.584 38.460 0.077 0.000 1.234 234 Y HN -0.313 nan 8.280 nan 0.000 0.461 235 K N 1.107 121.624 120.400 0.195 0.000 2.491 235 K HA 0.288 4.608 4.320 -0.000 0.000 0.279 235 K C 0.974 177.633 176.600 0.099 0.000 1.026 235 K CA 1.393 57.747 56.287 0.111 0.000 1.070 235 K CB -0.271 32.281 32.500 0.086 0.000 0.887 235 K HN 0.873 nan 8.250 nan 0.000 0.481 236 G N 2.049 110.891 108.800 0.071 0.000 2.234 236 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 236 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 236 G C -0.206 174.732 174.900 0.063 0.000 0.987 236 G CA 0.188 45.322 45.100 0.056 0.000 0.625 236 G HN 0.537 nan 8.290 nan 0.000 0.532 237 V N 1.955 121.924 119.914 0.092 0.000 2.220 237 V HA 0.331 4.451 4.120 -0.000 0.000 0.265 237 V C 0.495 176.636 176.094 0.078 0.000 1.078 237 V CA -0.129 62.229 62.300 0.096 0.000 0.872 237 V CB 1.147 33.065 31.823 0.157 0.000 1.121 237 V HN 0.251 nan 8.190 nan 0.000 0.460 238 D N 1.554 121.985 120.400 0.052 0.000 2.348 238 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 238 D C 0.756 177.076 176.300 0.034 0.000 0.998 238 D CA 0.682 54.704 54.000 0.038 0.000 0.873 238 D CB 1.153 41.970 40.800 0.027 0.000 0.925 238 D HN 0.365 nan 8.370 nan 0.000 0.524 239 V N 1.449 121.386 119.914 0.038 0.000 2.607 239 V HA 0.108 4.228 4.120 -0.000 0.000 0.289 239 V C 0.780 176.899 176.094 0.042 0.000 1.053 239 V CA -0.374 61.946 62.300 0.033 0.000 0.996 239 V CB 1.752 33.593 31.823 0.029 0.000 0.995 239 V HN -0.055 nan 8.190 nan 0.000 0.476 240 T N 3.431 118.006 114.554 0.035 0.000 2.930 240 T HA 0.210 4.559 4.350 -0.000 0.000 0.306 240 T C 0.223 174.951 174.700 0.046 0.000 1.045 240 T CA 0.149 62.273 62.100 0.040 0.000 1.134 240 T CB 0.343 69.226 68.868 0.025 0.000 0.961 240 T HN 0.816 nan 8.240 nan 0.000 0.545 241 T N 6.386 120.976 114.554 0.060 0.000 2.791 241 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 241 T C -2.486 172.254 174.700 0.066 0.000 0.999 241 T CA -1.327 60.807 62.100 0.057 0.000 0.952 241 T CB 1.336 70.238 68.868 0.056 0.000 0.938 241 T HN 0.358 nan 8.240 nan 0.000 0.444 242 P HA 0.346 nan 4.420 nan 0.000 0.282 242 P C -0.332 177.016 177.300 0.079 0.000 1.262 242 P CA -0.016 63.126 63.100 0.069 0.000 0.773 242 P CB 1.465 33.197 31.700 0.054 0.000 0.879 243 T N 1.642 116.264 114.554 0.112 0.000 2.587 243 T HA 0.581 4.930 4.350 -0.000 0.000 0.282 243 T C -0.967 173.816 174.700 0.139 0.000 1.018 243 T CA -0.349 61.810 62.100 0.098 0.000 1.120 243 T CB 0.902 69.802 68.868 0.054 0.000 1.538 243 T HN 0.253 nan 8.240 nan 0.000 0.480 244 V N -0.836 119.152 119.914 0.124 0.000 3.102 244 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 244 V C -0.609 175.596 176.094 0.185 0.000 1.135 244 V CA -0.675 61.731 62.300 0.178 0.000 1.022 244 V CB 1.034 32.925 31.823 0.113 0.000 1.056 244 V HN 1.361 nan 8.190 nan 0.000 0.436 245 A N 1.236 124.197 122.820 0.235 0.000 2.566 245 A HA 1.014 5.334 4.320 -0.000 0.000 0.292 245 A C -0.461 177.217 177.584 0.157 0.000 1.112 245 A CA -0.086 52.017 52.037 0.110 0.000 0.707 245 A CB 1.874 20.805 19.000 -0.116 0.000 1.302 245 A HN 2.359 nan 8.150 nan 0.000 0.409 246 V N -1.755 118.193 119.914 0.056 0.000 3.344 246 V HA 0.797 4.917 4.120 -0.000 0.000 0.301 246 V C -0.373 175.694 176.094 -0.045 0.000 1.286 246 V CA -0.654 61.649 62.300 0.004 0.000 1.028 246 V CB 1.234 33.021 31.823 -0.060 0.000 1.223 246 V HN 1.038 nan 8.190 nan 0.000 0.478 247 Q N 0.149 119.901 119.800 -0.081 0.000 2.356 247 Q HA 0.736 5.076 4.340 -0.000 0.000 0.270 247 Q C -0.676 175.224 176.000 -0.167 0.000 1.058 247 Q CA -0.675 55.057 55.803 -0.118 0.000 0.802 247 Q CB 2.075 30.771 28.738 -0.071 0.000 1.303 247 Q HN 1.292 nan 8.270 nan 0.000 0.444 248 A N 4.502 127.140 122.820 -0.304 0.000 2.363 248 A HA 0.628 4.948 4.320 -0.000 0.000 0.270 248 A C -0.569 176.869 177.584 -0.243 0.000 1.121 248 A CA -0.041 51.796 52.037 -0.333 0.000 0.800 248 A CB 0.360 18.859 19.000 -0.834 0.000 1.052 248 A HN 0.849 nan 8.150 nan 0.000 0.493 249 M N 1.347 120.841 119.600 -0.176 0.000 2.593 249 M HA 0.429 4.908 4.480 -0.000 0.000 0.290 249 M C -1.289 174.952 176.300 -0.100 0.000 1.244 249 M CA -0.752 54.490 55.300 -0.096 0.000 0.857 249 M CB 2.177 34.726 32.600 -0.084 0.000 1.738 249 M HN 0.573 nan 8.290 nan 0.000 0.461 250 L N 3.958 125.179 121.223 -0.005 0.000 2.287 250 L HA 0.721 5.061 4.340 -0.000 0.000 0.287 250 L C -0.924 175.946 176.870 -0.001 0.000 1.022 250 L CA -0.325 54.521 54.840 0.011 0.000 0.814 250 L CB 0.782 42.928 42.059 0.146 0.000 1.217 250 L HN 0.640 nan 8.230 nan 0.000 0.420 251 I N 2.172 122.721 120.570 -0.035 0.000 2.957 251 I HA 1.047 5.217 4.170 -0.000 0.000 0.310 251 I C -0.671 175.423 176.117 -0.039 0.000 1.063 251 I CA -0.807 60.477 61.300 -0.027 0.000 1.033 251 I CB 2.105 40.086 38.000 -0.033 0.000 1.230 251 I HN 0.723 nan 8.210 nan 0.000 0.447 252 A N 1.913 124.722 122.820 -0.018 0.000 2.594 252 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 252 A C -0.814 176.799 177.584 0.048 0.000 1.105 252 A CA -0.577 51.440 52.037 -0.034 0.000 0.694 252 A CB 1.457 20.372 19.000 -0.142 0.000 1.291 252 A HN 0.805 nan 8.150 nan 0.000 0.410 253 S N -0.753 114.977 115.700 0.049 0.000 2.565 253 S HA 0.276 4.746 4.470 -0.000 0.000 0.276 253 S C 1.104 175.802 174.600 0.164 0.000 1.326 253 S CA 0.520 58.772 58.200 0.086 0.000 1.045 253 S CB 0.619 63.858 63.200 0.064 0.000 0.918 253 S HN 0.799 nan 8.310 nan 0.000 0.505 254 E N 4.212 124.484 120.200 0.121 0.000 2.409 254 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 254 E C 1.655 178.310 176.600 0.092 0.000 1.024 254 E CA 0.914 57.353 56.400 0.065 0.000 0.861 254 E CB -0.089 29.608 29.700 -0.005 0.000 0.788 254 E HN 0.657 nan 8.360 nan 0.000 0.521 255 R N 0.437 120.994 120.500 0.096 0.000 2.189 255 R HA 0.098 4.438 4.340 -0.000 0.000 0.223 255 R C 0.409 176.772 176.300 0.105 0.000 1.092 255 R CA 0.281 56.428 56.100 0.079 0.000 0.989 255 R CB -0.335 29.999 30.300 0.056 0.000 0.876 255 R HN 0.236 nan 8.270 nan 0.000 0.457 256 L N 2.086 123.397 121.223 0.146 0.000 2.456 256 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 256 L C 0.847 177.828 176.870 0.186 0.000 1.189 256 L CA -0.259 54.642 54.840 0.101 0.000 0.846 256 L CB 0.780 42.819 42.059 -0.033 0.000 1.111 256 L HN 0.174 nan 8.230 nan 0.000 0.475 257 S N 1.393 117.158 115.700 0.109 0.000 2.579 257 S HA -0.012 4.458 4.470 -0.000 0.000 0.275 257 S C 0.960 175.674 174.600 0.189 0.000 1.345 257 S CA -0.510 57.766 58.200 0.128 0.000 1.031 257 S CB 1.340 64.587 63.200 0.079 0.000 0.892 257 S HN 0.742 nan 8.310 nan 0.000 0.529 258 E N 1.700 122.023 120.200 0.206 0.000 2.085 258 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 258 E C 1.888 178.590 176.600 0.170 0.000 0.994 258 E CA 1.909 58.447 56.400 0.231 0.000 0.801 258 E CB -0.330 29.447 29.700 0.129 0.000 0.743 258 E HN 0.931 nan 8.360 nan 0.000 0.453 259 E N -0.142 120.132 120.200 0.123 0.000 2.150 259 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 259 E C 1.993 178.688 176.600 0.160 0.000 0.985 259 E CA 1.363 57.851 56.400 0.147 0.000 0.814 259 E CB -0.767 28.990 29.700 0.095 0.000 0.752 259 E HN 0.104 nan 8.360 nan 0.000 0.466 260 T N 1.554 116.164 114.554 0.093 0.000 2.708 260 T HA -0.068 4.281 4.350 -0.000 0.000 0.266 260 T C 2.128 176.848 174.700 0.034 0.000 1.037 260 T CA 1.613 63.743 62.100 0.051 0.000 1.146 260 T CB -0.219 68.652 68.868 0.006 0.000 0.865 260 T HN 0.033 nan 8.240 nan 0.000 0.435 261 V N 0.505 120.399 119.914 -0.034 0.000 2.358 261 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 261 V C 2.010 178.144 176.094 0.066 0.000 1.047 261 V CA 1.526 63.760 62.300 -0.111 0.000 1.035 261 V CB -0.713 30.857 31.823 -0.421 0.000 0.658 261 V HN 0.511 nan 8.190 nan 0.000 0.452 262 Y N 1.250 121.559 120.300 0.015 0.000 2.145 262 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 262 Y C 2.625 178.553 175.900 0.046 0.000 1.145 262 Y CA 2.216 60.347 58.100 0.052 0.000 1.148 262 Y CB -0.279 38.227 38.460 0.078 0.000 0.981 262 Y HN 0.095 nan 8.280 nan 0.000 0.507 263 K N -0.651 119.763 120.400 0.024 0.000 2.063 263 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 263 K C 2.187 178.717 176.600 -0.117 0.000 1.048 263 K CA 1.732 57.971 56.287 -0.080 0.000 0.928 263 K CB -0.620 31.906 32.500 0.042 0.000 0.713 263 K HN 0.415 nan 8.250 nan 0.000 0.442 264 F N 1.292 121.130 119.950 -0.188 0.000 2.102 264 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 264 F C 2.090 177.719 175.800 -0.285 0.000 1.105 264 F CA 1.403 59.280 58.000 -0.205 0.000 1.239 264 F CB -0.081 38.816 39.000 -0.172 0.000 0.991 264 F HN -0.017 nan 8.300 nan 0.000 0.474 265 M N 0.545 120.024 119.600 -0.203 0.000 2.108 265 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 265 M C 2.081 177.921 176.300 -0.766 0.000 1.066 265 M CA 1.699 56.667 55.300 -0.554 0.000 1.107 265 M CB -1.260 30.800 32.600 -0.900 0.000 1.356 265 M HN 0.188 nan 8.290 nan 0.000 0.406 266 K N -0.057 120.006 120.400 -0.561 0.000 2.057 266 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 266 K C 2.088 178.529 176.600 -0.265 0.000 1.049 266 K CA 1.448 57.565 56.287 -0.284 0.000 0.931 266 K CB -0.210 32.122 32.500 -0.281 0.000 0.714 266 K HN 0.304 nan 8.250 nan 0.000 0.440 267 A N 0.792 123.406 122.820 -0.344 0.000 1.969 267 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 267 A C 2.275 179.604 177.584 -0.425 0.000 1.169 267 A CA 1.225 53.065 52.037 -0.329 0.000 0.635 267 A CB -0.273 18.530 19.000 -0.328 0.000 0.810 267 A HN 0.060 nan 8.150 nan 0.000 0.445 268 V N -2.012 117.509 119.914 -0.655 0.000 2.374 268 V HA -0.038 4.082 4.120 -0.000 0.000 0.241 268 V C 1.896 177.464 176.094 -0.876 0.000 1.034 268 V CA 1.476 63.265 62.300 -0.851 0.000 1.037 268 V CB -0.783 30.246 31.823 -1.323 0.000 0.682 268 V HN 0.548 nan 8.190 nan 0.000 0.463 269 F N 0.962 120.547 119.950 -0.608 0.000 2.727 269 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 269 F C 2.187 177.943 175.800 -0.073 0.000 1.097 269 F CA 0.577 58.309 58.000 -0.447 0.000 1.330 269 F CB -0.780 37.917 39.000 -0.505 0.000 1.084 269 F HN 0.149 nan 8.300 nan 0.000 0.578 270 G N 0.066 108.896 108.800 0.050 0.000 2.440 270 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 270 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 270 G C 0.833 175.795 174.900 0.105 0.000 1.154 270 G CA 0.662 45.846 45.100 0.141 0.000 0.767 270 G HN 0.226 nan 8.290 nan 0.000 0.552 271 N N 0.453 119.180 118.700 0.045 0.000 2.699 271 N HA 0.294 5.034 4.740 -0.000 0.000 0.232 271 N C 1.377 176.950 175.510 0.106 0.000 1.027 271 N CA -0.285 52.801 53.050 0.058 0.000 0.920 271 N CB 0.887 39.383 38.487 0.015 0.000 1.148 271 N HN 0.094 nan 8.380 nan 0.000 0.509 272 L N 1.985 123.311 121.223 0.171 0.000 2.081 272 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 272 L C 1.837 178.839 176.870 0.220 0.000 1.080 272 L CA 1.440 56.438 54.840 0.265 0.000 0.754 272 L CB -0.027 42.207 42.059 0.291 0.000 0.893 272 L HN 0.562 nan 8.230 nan 0.000 0.433 273 E N -0.091 120.190 120.200 0.134 0.000 2.038 273 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 273 E C 2.282 178.915 176.600 0.055 0.000 1.000 273 E CA 1.346 57.797 56.400 0.085 0.000 0.803 273 E CB -0.279 29.453 29.700 0.052 0.000 0.750 273 E HN 0.534 nan 8.360 nan 0.000 0.448 274 A N 0.831 123.677 122.820 0.043 0.000 1.933 274 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 274 A C 1.995 179.575 177.584 -0.006 0.000 1.175 274 A CA 1.132 53.170 52.037 0.002 0.000 0.628 274 A CB -0.658 18.333 19.000 -0.016 0.000 0.814 274 A HN 0.324 nan 8.150 nan 0.000 0.444 275 F N 0.764 120.637 119.950 -0.128 0.000 2.113 275 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 275 F C 2.050 177.767 175.800 -0.140 0.000 1.103 275 F CA 1.968 59.840 58.000 -0.213 0.000 1.248 275 F CB -0.226 38.589 39.000 -0.308 0.000 0.999 275 F HN 0.110 nan 8.300 nan 0.000 0.475 276 K N 0.194 120.528 120.400 -0.109 0.000 2.209 276 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 276 K C 1.889 178.390 176.600 -0.165 0.000 1.048 276 K CA 1.244 57.447 56.287 -0.140 0.000 0.940 276 K CB -0.169 32.376 32.500 0.076 0.000 0.729 276 K HN 0.290 nan 8.250 nan 0.000 0.451 277 K N 0.703 121.022 120.400 -0.135 0.000 2.362 277 K HA -0.035 4.285 4.320 -0.000 0.000 0.200 277 K C 1.825 178.332 176.600 -0.155 0.000 1.046 277 K CA 0.663 56.880 56.287 -0.118 0.000 0.952 277 K CB -0.031 32.418 32.500 -0.084 0.000 0.753 277 K HN 0.152 nan 8.250 nan 0.000 0.466 278 I N -0.259 120.171 120.570 -0.233 0.000 2.264 278 I HA -0.217 3.952 4.170 -0.000 0.000 0.248 278 I C 1.164 177.217 176.117 -0.106 0.000 1.111 278 I CA 1.114 62.287 61.300 -0.211 0.000 1.382 278 I CB -0.051 37.743 38.000 -0.344 0.000 1.060 278 I HN 0.255 nan 8.210 nan 0.000 0.418 279 H N -1.278 117.652 119.070 -0.232 0.000 3.094 279 H HA 0.153 4.709 4.556 -0.000 0.000 0.346 279 H C -2.282 172.958 175.328 -0.146 0.000 1.238 279 H CA -1.137 54.807 56.048 -0.172 0.000 1.209 279 H CB 2.285 31.934 29.762 -0.188 0.000 1.911 279 H HN -0.316 nan 8.280 nan 0.000 0.540 280 P HA -0.138 nan 4.420 nan 0.000 0.217 280 P C 1.173 178.501 177.300 0.047 0.000 1.148 280 P CA 1.144 64.154 63.100 -0.149 0.000 0.828 280 P CB 0.414 31.974 31.700 -0.233 0.000 0.783 281 N N -1.011 117.842 118.700 0.255 0.000 2.244 281 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 281 N C 1.648 177.316 175.510 0.263 0.000 1.016 281 N CA 0.976 54.161 53.050 0.225 0.000 0.866 281 N CB -0.442 37.913 38.487 -0.219 0.000 0.980 281 N HN 0.227 nan 8.380 nan 0.000 0.430 282 L N 0.654 121.959 121.223 0.137 0.000 2.095 282 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 282 L C 2.420 179.411 176.870 0.203 0.000 1.080 282 L CA 0.878 55.826 54.840 0.180 0.000 0.759 282 L CB -0.393 41.559 42.059 -0.178 0.000 0.914 282 L HN 0.043 nan 8.230 nan 0.000 0.439 283 E N 0.874 121.116 120.200 0.070 0.000 2.118 283 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 283 E C 2.183 178.796 176.600 0.022 0.000 0.992 283 E CA 1.461 57.888 56.400 0.046 0.000 0.804 283 E CB 0.005 29.692 29.700 -0.020 0.000 0.741 283 E HN 0.141 nan 8.360 nan 0.000 0.458 284 R N -1.139 119.330 120.500 -0.052 0.000 2.075 284 R HA 0.084 4.424 4.340 -0.000 0.000 0.226 284 R C 1.520 177.593 176.300 -0.378 0.000 1.114 284 R CA 1.644 57.562 56.100 -0.303 0.000 0.972 284 R CB -0.361 29.606 30.300 -0.556 0.000 0.869 284 R HN 0.324 nan 8.270 nan 0.000 0.437 285 F N -1.845 118.234 119.950 0.214 0.000 2.727 285 F HA 0.303 4.830 4.527 -0.000 0.000 0.302 285 F C 0.301 176.273 175.800 0.286 0.000 1.107 285 F CA -0.768 57.381 58.000 0.248 0.000 1.277 285 F CB 0.051 39.235 39.000 0.307 0.000 1.079 285 F HN -0.152 nan 8.300 nan 0.000 0.594 286 F N 1.567 121.743 119.950 0.377 0.000 2.471 286 F HA 0.537 5.064 4.527 -0.000 0.000 0.353 286 F C 0.444 176.413 175.800 0.282 0.000 1.113 286 F CA -0.341 57.880 58.000 0.368 0.000 1.262 286 F CB 0.497 39.779 39.000 0.470 0.000 1.146 286 F HN -0.061 nan 8.300 nan 0.000 0.578 287 G N 5.940 114.218 108.800 -0.871 0.000 2.759 287 G HA2 0.338 4.298 3.960 -0.000 0.000 0.297 287 G HA3 0.338 4.298 3.960 -0.000 0.000 0.297 287 G C -0.199 174.230 174.900 -0.785 0.000 1.434 287 G CA -0.747 44.012 45.100 -0.567 0.000 0.980 287 G HN 0.773 nan 8.290 nan 0.000 0.531 288 L N 0.575 121.574 121.223 -0.372 0.000 2.046 288 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 288 L C 2.764 179.535 176.870 -0.166 0.000 1.077 288 L CA 1.435 56.189 54.840 -0.143 0.000 0.747 288 L CB -0.083 42.031 42.059 0.092 0.000 0.896 288 L HN 0.695 nan 8.230 nan 0.000 0.432 289 E N -0.082 120.030 120.200 -0.147 0.000 2.106 289 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 289 E C 2.083 178.582 176.600 -0.169 0.000 0.984 289 E CA 1.010 57.327 56.400 -0.138 0.000 0.806 289 E CB -0.014 29.635 29.700 -0.086 0.000 0.750 289 E HN 0.326 nan 8.360 nan 0.000 0.458 290 K N 0.880 121.176 120.400 -0.173 0.000 2.288 290 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 290 K C 2.019 178.525 176.600 -0.157 0.000 1.048 290 K CA 0.780 56.986 56.287 -0.135 0.000 0.956 290 K CB 0.006 32.451 32.500 -0.091 0.000 0.746 290 K HN 0.063 nan 8.250 nan 0.000 0.461 291 A N 0.742 123.421 122.820 -0.235 0.000 2.024 291 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 291 A C 1.829 179.263 177.584 -0.250 0.000 1.164 291 A CA 1.715 53.653 52.037 -0.167 0.000 0.643 291 A CB -0.354 18.585 19.000 -0.101 0.000 0.806 291 A HN 0.282 nan 8.150 nan 0.000 0.451 292 V N -3.494 116.201 119.914 -0.365 0.000 3.427 292 V HA 0.302 4.422 4.120 -0.000 0.000 0.305 292 V C 0.450 176.427 176.094 -0.196 0.000 1.412 292 V CA -0.010 62.071 62.300 -0.365 0.000 1.086 292 V CB -0.633 30.860 31.823 -0.550 0.000 0.964 292 V HN 0.362 nan 8.190 nan 0.000 0.439 293 K N 1.947 122.261 120.400 -0.143 0.000 2.297 293 K HA 0.487 4.807 4.320 -0.000 0.000 0.286 293 K C 1.086 177.653 176.600 -0.056 0.000 1.053 293 K CA 0.521 56.755 56.287 -0.088 0.000 0.940 293 K CB 0.575 33.033 32.500 -0.069 0.000 1.019 293 K HN 0.732 nan 8.250 nan 0.000 0.475 294 G N 4.505 113.279 108.800 -0.044 0.000 2.356 294 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.296 294 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.296 294 G C 0.031 174.926 174.900 -0.008 0.000 1.022 294 G CA 0.157 45.244 45.100 -0.022 0.000 0.961 294 G HN 0.573 nan 8.290 nan 0.000 0.510 295 L N 0.105 121.312 121.223 -0.027 0.000 2.456 295 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 295 L C 0.289 177.160 176.870 0.002 0.000 1.189 295 L CA -1.196 53.627 54.840 -0.028 0.000 0.846 295 L CB 0.611 42.639 42.059 -0.052 0.000 1.111 295 L HN 0.136 nan 8.230 nan 0.000 0.475 296 P HA 0.033 nan 4.420 nan 0.000 0.231 296 P C -0.027 177.297 177.300 0.041 0.000 1.168 296 P CA 0.895 64.055 63.100 0.101 0.000 0.779 296 P CB 0.352 32.062 31.700 0.016 0.000 0.844 297 I N -4.562 115.928 120.570 -0.132 0.000 3.174 297 I HA 0.656 4.826 4.170 -0.000 0.000 0.313 297 I C -3.112 172.826 176.117 -0.299 0.000 1.155 297 I CA -3.473 57.593 61.300 -0.389 0.000 0.977 297 I CB 1.553 39.267 38.000 -0.478 0.000 1.248 297 I HN -0.430 nan 8.210 nan 0.000 0.453 298 P HA 0.252 nan 4.420 nan 0.000 0.269 298 P C -0.654 176.585 177.300 -0.102 0.000 1.209 298 P CA -0.092 62.896 63.100 -0.188 0.000 0.776 298 P CB 0.553 32.151 31.700 -0.169 0.000 0.876 299 L N 2.741 123.945 121.223 -0.032 0.000 2.439 299 L HA 0.116 4.456 4.340 -0.000 0.000 0.269 299 L C 1.298 178.207 176.870 0.065 0.000 1.179 299 L CA -0.274 54.593 54.840 0.046 0.000 0.828 299 L CB 0.163 42.276 42.059 0.091 0.000 1.106 299 L HN 0.520 nan 8.230 nan 0.000 0.467 300 H N 4.514 123.604 119.070 0.032 0.000 2.732 300 H HA 0.077 4.633 4.556 -0.000 0.000 0.351 300 H C -1.897 173.463 175.328 0.054 0.000 1.090 300 H CA -1.551 54.515 56.048 0.029 0.000 1.431 300 H CB 1.698 31.471 29.762 0.018 0.000 1.447 300 H HN 0.346 nan 8.280 nan 0.000 0.582 301 P HA -0.134 nan 4.420 nan 0.000 0.217 301 P C 1.307 178.748 177.300 0.235 0.000 1.151 301 P CA 2.055 65.196 63.100 0.068 0.000 0.849 301 P CB -0.051 31.618 31.700 -0.051 0.000 0.787 302 G N -0.521 108.569 108.800 0.483 0.000 2.422 302 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 302 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 302 G C 1.571 176.637 174.900 0.276 0.000 1.140 302 G CA 0.788 46.083 45.100 0.326 0.000 0.775 302 G HN 0.329 nan 8.290 nan 0.000 0.545 303 A N 0.507 123.469 122.820 0.238 0.000 1.930 303 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 303 A C 2.078 179.806 177.584 0.240 0.000 1.176 303 A CA 1.734 53.855 52.037 0.140 0.000 0.632 303 A CB -0.347 18.752 19.000 0.166 0.000 0.819 303 A HN 0.416 nan 8.150 nan 0.000 0.445 304 E N -0.120 120.240 120.200 0.267 0.000 2.085 304 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 304 E C 2.279 179.003 176.600 0.206 0.000 0.994 304 E CA 1.328 57.877 56.400 0.249 0.000 0.801 304 E CB -0.154 29.636 29.700 0.150 0.000 0.743 304 E HN 0.590 nan 8.360 nan 0.000 0.453 305 R N -0.336 120.271 120.500 0.179 0.000 2.081 305 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 305 R C 2.309 178.737 176.300 0.214 0.000 1.131 305 R CA 1.617 57.794 56.100 0.130 0.000 0.960 305 R CB -0.471 29.856 30.300 0.045 0.000 0.856 305 R HN 0.237 nan 8.270 nan 0.000 0.436 306 F N 0.432 120.480 119.950 0.164 0.000 2.102 306 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 306 F C 1.534 177.308 175.800 -0.044 0.000 1.105 306 F CA 1.582 59.619 58.000 0.062 0.000 1.239 306 F CB -0.519 38.347 39.000 -0.223 0.000 0.991 306 F HN 0.027 nan 8.300 nan 0.000 0.474 307 Y N 0.405 120.749 120.300 0.072 0.000 2.242 307 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 307 Y C 2.454 178.289 175.900 -0.109 0.000 1.137 307 Y CA 1.370 59.429 58.100 -0.069 0.000 1.181 307 Y CB -0.379 38.108 38.460 0.045 0.000 0.989 307 Y HN 0.000 nan 8.280 nan 0.000 0.527 308 K N 0.255 120.714 120.400 0.098 0.000 2.026 308 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 308 K C 1.998 178.584 176.600 -0.024 0.000 1.048 308 K CA 1.699 58.007 56.287 0.036 0.000 0.929 308 K CB -0.181 32.342 32.500 0.038 0.000 0.713 308 K HN 0.326 nan 8.250 nan 0.000 0.439 309 E N 0.507 120.673 120.200 -0.057 0.000 2.110 309 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 309 E C 1.584 178.093 176.600 -0.153 0.000 0.988 309 E CA 0.996 57.346 56.400 -0.083 0.000 0.804 309 E CB 0.021 29.700 29.700 -0.035 0.000 0.745 309 E HN 0.329 nan 8.360 nan 0.000 0.458 310 A N -0.122 122.535 122.820 -0.272 0.000 2.206 310 A HA 0.197 4.517 4.320 -0.000 0.000 0.211 310 A C 1.697 179.222 177.584 -0.099 0.000 1.158 310 A CA 0.925 52.811 52.037 -0.251 0.000 0.761 310 A CB -0.410 18.345 19.000 -0.408 0.000 0.801 310 A HN 0.459 nan 8.150 nan 0.000 0.473 311 G N -1.789 106.973 108.800 -0.062 0.000 2.147 311 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.244 311 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.244 311 G C 0.690 175.582 174.900 -0.015 0.000 1.005 311 G CA 0.464 45.547 45.100 -0.029 0.000 0.713 311 G HN 0.742 nan 8.290 nan 0.000 0.515 312 V N -0.577 119.339 119.914 0.003 0.000 3.174 312 V HA 0.411 4.531 4.120 -0.000 0.000 0.254 312 V C 1.396 177.474 176.094 -0.027 0.000 1.120 312 V CA 1.195 63.490 62.300 -0.008 0.000 1.114 312 V CB 0.084 31.916 31.823 0.015 0.000 0.756 312 V HN 0.401 nan 8.190 nan 0.000 0.467 313 L N -0.101 121.127 121.223 0.008 0.000 2.309 313 L HA 0.882 5.221 4.340 -0.000 0.000 0.261 313 L C -0.166 176.708 176.870 0.006 0.000 1.021 313 L CA -0.166 54.675 54.840 0.002 0.000 0.823 313 L CB 1.966 44.048 42.059 0.038 0.000 1.366 313 L HN 0.089 nan 8.230 nan 0.000 0.423 314 K N 0.000 120.401 120.400 0.001 0.000 2.780 314 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 314 K CA 0.000 nan 56.287 nan 0.000 0.838 314 K CB 0.000 nan 32.500 nan 0.000 1.064 314 K HN 0.000 nan 8.250 nan 0.000 0.543