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 2pbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAFEGIDG SGKTTQAKKL YEYLKQKGYF VSLYREPGGT KVGEVLREIL DATA SEQUENCE LTEELDERTE LLLFEASRSK LIEEKIIPDL KRDKVVILDR FVLSTIAYQG DATA SEQUENCE YGKGLDVEFI KNLNEFATRG VKPDITLLLD IPVDIALRRL KEKNRFENKE DATA SEQUENCE FLEKVRKGFL ELAKEEENVV VIDASGEEEE VFKEILRALS GVLRV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N 2.167 123.382 121.223 -0.015 0.000 2.333 2 L HA 0.823 5.304 4.340 0.235 0.000 0.280 2 L C -1.828 175.009 176.870 -0.054 0.000 1.004 2 L CA -0.435 54.383 54.840 -0.036 0.000 0.820 2 L CB 1.659 43.688 42.059 -0.050 0.000 1.247 2 L HN 0.763 nan 8.230 nan 0.000 0.416 3 I N 5.028 125.563 120.570 -0.058 0.000 2.406 3 I HA 0.717 5.028 4.170 0.235 0.000 0.290 3 I C -0.248 175.814 176.117 -0.092 0.000 0.999 3 I CA -0.621 60.625 61.300 -0.090 0.000 1.124 3 I CB 1.868 39.824 38.000 -0.074 0.000 1.289 3 I HN 0.769 nan 8.210 nan 0.000 0.441 4 A N 6.434 129.171 122.820 -0.139 0.000 2.343 4 A HA 0.797 5.258 4.320 0.235 0.000 0.316 4 A C -1.192 176.308 177.584 -0.139 0.000 1.104 4 A CA -0.342 51.664 52.037 -0.051 0.000 0.768 4 A CB 0.680 19.719 19.000 0.065 0.000 1.213 4 A HN 0.518 nan 8.150 nan 0.000 0.456 5 F N 1.585 121.555 119.950 0.033 0.000 2.420 5 F HA 0.531 5.150 4.527 0.153 0.000 0.342 5 F C 0.709 176.522 175.800 0.022 0.000 1.113 5 F CA 0.198 58.208 58.000 0.015 0.000 1.059 5 F CB 1.670 40.674 39.000 0.007 0.000 1.128 5 F HN 0.509 nan 8.300 nan 0.000 0.475 6 E N 1.401 121.661 120.200 0.099 0.000 2.393 6 E HA 0.783 5.275 4.350 0.235 0.000 0.273 6 E C -0.404 175.997 176.600 -0.331 0.000 0.918 6 E CA -0.992 55.389 56.400 -0.033 0.000 0.773 6 E CB 2.445 32.148 29.700 0.005 0.000 1.275 6 E HN 0.787 nan 8.360 nan 0.000 0.451 7 G N 0.517 108.891 108.800 -0.709 0.000 2.353 7 G HA2 0.152 4.254 3.960 0.235 0.000 0.308 7 G HA3 0.152 4.254 3.960 0.235 0.000 0.308 7 G C -0.545 174.199 174.900 -0.260 0.000 1.418 7 G CA -0.594 43.989 45.100 -0.862 0.000 0.966 7 G HN 0.552 nan 8.290 nan 0.000 0.638 8 I N -1.233 119.296 120.570 -0.069 0.000 3.194 8 I HA 0.398 4.709 4.170 0.235 0.000 0.283 8 I C -0.108 176.126 176.117 0.196 0.000 1.199 8 I CA -0.694 60.746 61.300 0.232 0.000 1.328 8 I CB 0.410 38.488 38.000 0.130 0.000 1.404 8 I HN 0.409 nan 8.210 nan 0.000 0.618 9 D N 2.676 123.238 120.400 0.271 0.000 2.443 9 D HA 0.170 4.951 4.640 0.235 0.000 0.239 9 D C 1.101 177.455 176.300 0.091 0.000 1.136 9 D CA 1.421 55.522 54.000 0.169 0.000 0.879 9 D CB 1.030 41.942 40.800 0.187 0.000 1.195 9 D HN 1.077 nan 8.370 nan 0.000 0.443 10 G N 1.457 110.285 108.800 0.046 0.000 2.159 10 G HA2 -0.349 3.752 3.960 0.235 0.000 0.256 10 G HA3 -0.349 3.752 3.960 0.235 0.000 0.256 10 G C 0.921 175.823 174.900 0.003 0.000 0.977 10 G CA 0.602 45.710 45.100 0.014 0.000 0.652 10 G HN 0.559 nan 8.290 nan 0.000 0.531 11 S N -0.315 115.387 115.700 0.004 0.000 2.593 11 S HA 0.432 5.043 4.470 0.235 0.000 0.217 11 S C 1.984 176.576 174.600 -0.013 0.000 0.966 11 S CA 1.128 59.322 58.200 -0.011 0.000 0.914 11 S CB 0.332 63.513 63.200 -0.032 0.000 0.776 11 S HN 2.311 nan 8.310 nan 0.000 0.523 12 G N 1.722 110.509 108.800 -0.023 0.000 2.149 12 G HA2 -0.278 3.823 3.960 0.235 0.000 0.235 12 G HA3 -0.278 3.823 3.960 0.235 0.000 0.235 12 G C 0.662 175.510 174.900 -0.086 0.000 1.018 12 G CA 0.434 45.506 45.100 -0.048 0.000 0.728 12 G HN 0.523 nan 8.290 nan 0.000 0.508 13 K N -0.602 119.754 120.400 -0.073 0.000 2.002 13 K HA -0.083 4.379 4.320 0.235 0.000 0.209 13 K C 2.635 179.067 176.600 -0.279 0.000 1.048 13 K CA 1.910 58.118 56.287 -0.131 0.000 0.930 13 K CB -0.347 32.145 32.500 -0.013 0.000 0.714 13 K HN 0.369 nan 8.250 nan 0.000 0.438 14 T N 0.810 115.259 114.554 -0.174 0.000 2.708 14 T HA -0.127 4.364 4.350 0.235 0.000 0.266 14 T C 2.007 176.572 174.700 -0.225 0.000 1.037 14 T CA 1.819 63.808 62.100 -0.185 0.000 1.146 14 T CB -0.416 68.385 68.868 -0.112 0.000 0.865 14 T HN 0.270 nan 8.240 nan 0.000 0.435 15 T N 2.162 116.603 114.554 -0.189 0.000 2.708 15 T HA -0.111 4.380 4.350 0.235 0.000 0.266 15 T C 2.187 176.735 174.700 -0.253 0.000 1.037 15 T CA 0.973 62.963 62.100 -0.184 0.000 1.146 15 T CB -0.246 68.541 68.868 -0.134 0.000 0.865 15 T HN 0.277 nan 8.240 nan 0.000 0.435 16 Q N 0.602 120.226 119.800 -0.293 0.000 2.167 16 Q HA 0.110 4.591 4.340 0.235 0.000 0.202 16 Q C 2.664 178.345 176.000 -0.531 0.000 0.970 16 Q CA 1.274 56.884 55.803 -0.321 0.000 0.855 16 Q CB -0.611 28.029 28.738 -0.164 0.000 0.911 16 Q HN 0.573 nan 8.270 nan 0.000 0.438 17 A N 1.406 123.719 122.820 -0.845 0.000 1.930 17 A HA -0.191 4.270 4.320 0.235 0.000 0.217 17 A C 2.136 179.573 177.584 -0.246 0.000 1.175 17 A CA 1.696 53.275 52.037 -0.764 0.000 0.627 17 A CB -0.371 18.244 19.000 -0.642 0.000 0.815 17 A HN 0.292 nan 8.150 nan 0.000 0.443 18 K N 0.005 120.263 120.400 -0.238 0.000 2.057 18 K HA -0.141 4.320 4.320 0.235 0.000 0.206 18 K C 1.950 178.503 176.600 -0.080 0.000 1.050 18 K CA 1.565 57.772 56.287 -0.133 0.000 0.935 18 K CB -0.185 32.217 32.500 -0.162 0.000 0.715 18 K HN 0.418 nan 8.250 nan 0.000 0.439 19 K N 0.540 120.797 120.400 -0.239 0.000 2.063 19 K HA -0.171 4.290 4.320 0.235 0.000 0.208 19 K C 2.120 178.569 176.600 -0.251 0.000 1.048 19 K CA 1.368 57.395 56.287 -0.433 0.000 0.928 19 K CB -0.214 31.716 32.500 -0.950 0.000 0.713 19 K HN 0.100 nan 8.250 nan 0.000 0.442 20 L N 0.390 121.626 121.223 0.021 0.000 2.093 20 L HA -0.182 4.299 4.340 0.235 0.000 0.208 20 L C 2.170 179.228 176.870 0.313 0.000 1.085 20 L CA 1.532 56.612 54.840 0.400 0.000 0.755 20 L CB -0.598 41.764 42.059 0.506 0.000 0.904 20 L HN 0.174 nan 8.230 nan 0.000 0.435 21 Y N 0.338 120.690 120.300 0.087 0.000 2.128 21 Y HA -0.304 4.387 4.550 0.234 0.000 0.284 21 Y C 2.456 178.399 175.900 0.072 0.000 1.154 21 Y CA 2.202 60.334 58.100 0.054 0.000 1.149 21 Y CB -0.101 38.347 38.460 -0.021 0.000 0.976 21 Y HN 0.263 nan 8.280 nan 0.000 0.505 22 E N -0.620 119.681 120.200 0.168 0.000 2.051 22 E HA -0.229 4.262 4.350 0.235 0.000 0.192 22 E C 2.000 178.650 176.600 0.083 0.000 0.991 22 E CA 1.667 58.113 56.400 0.077 0.000 0.799 22 E CB -0.843 28.914 29.700 0.095 0.000 0.748 22 E HN 0.697 nan 8.360 nan 0.000 0.449 23 Y N 0.122 120.458 120.300 0.060 0.000 2.145 23 Y HA -0.219 4.472 4.550 0.235 0.000 0.286 23 Y C 1.821 177.785 175.900 0.107 0.000 1.145 23 Y CA 1.289 59.470 58.100 0.134 0.000 1.148 23 Y CB -0.257 38.401 38.460 0.330 0.000 0.981 23 Y HN 0.053 nan 8.280 nan 0.000 0.507 24 L N 0.868 122.187 121.223 0.160 0.000 2.083 24 L HA -0.169 4.312 4.340 0.235 0.000 0.209 24 L C 2.449 179.353 176.870 0.056 0.000 1.083 24 L CA 1.728 56.608 54.840 0.067 0.000 0.752 24 L CB -1.082 40.988 42.059 0.019 0.000 0.899 24 L HN 0.199 nan 8.230 nan 0.000 0.433 25 K N -1.179 119.166 120.400 -0.092 0.000 2.057 25 K HA -0.174 4.287 4.320 0.235 0.000 0.207 25 K C 2.028 178.590 176.600 -0.063 0.000 1.049 25 K CA 1.021 57.231 56.287 -0.128 0.000 0.931 25 K CB 0.125 32.419 32.500 -0.343 0.000 0.714 25 K HN 0.252 nan 8.250 nan 0.000 0.440 26 Q N 0.421 120.174 119.800 -0.078 0.000 2.224 26 Q HA -0.123 4.358 4.340 0.235 0.000 0.203 26 Q C 1.636 177.578 176.000 -0.097 0.000 0.970 26 Q CA 1.174 56.932 55.803 -0.074 0.000 0.865 26 Q CB 0.005 28.704 28.738 -0.065 0.000 0.922 26 Q HN 0.043 nan 8.270 nan 0.000 0.445 27 K N -0.590 119.735 120.400 -0.124 0.000 2.432 27 K HA 0.046 4.508 4.320 0.235 0.000 0.196 27 K C 0.951 177.470 176.600 -0.135 0.000 1.038 27 K CA 0.836 57.046 56.287 -0.129 0.000 0.986 27 K CB 0.053 32.494 32.500 -0.098 0.000 0.782 27 K HN 0.363 nan 8.250 nan 0.000 0.485 28 G N -1.384 107.370 108.800 -0.077 0.000 2.192 28 G HA2 -0.238 3.864 3.960 0.235 0.000 0.193 28 G HA3 -0.238 3.864 3.960 0.235 0.000 0.193 28 G C -0.338 174.501 174.900 -0.103 0.000 0.999 28 G CA -0.345 44.687 45.100 -0.112 0.000 0.659 28 G HN 0.172 nan 8.290 nan 0.000 0.503 29 Y N 0.133 120.431 120.300 -0.003 0.000 2.326 29 Y HA 0.628 5.323 4.550 0.242 0.000 0.333 29 Y C 0.577 176.603 175.900 0.210 0.000 1.240 29 Y CA -0.682 57.434 58.100 0.027 0.000 1.365 29 Y CB 0.440 38.900 38.460 -0.001 0.000 1.289 29 Y HN 0.005 nan 8.280 nan 0.000 0.548 30 F N 1.855 121.866 119.950 0.102 0.000 2.411 30 F HA 0.413 5.080 4.527 0.233 0.000 0.355 30 F C -0.064 175.758 175.800 0.037 0.000 1.117 30 F CA -1.278 56.743 58.000 0.035 0.000 1.139 30 F CB 0.363 39.383 39.000 0.034 0.000 1.120 30 F HN 0.041 nan 8.300 nan 0.000 0.493 31 V N 2.342 122.328 119.914 0.120 0.000 2.864 31 V HA 0.654 4.915 4.120 0.235 0.000 0.314 31 V C -0.325 175.847 176.094 0.132 0.000 1.073 31 V CA -0.779 61.559 62.300 0.063 0.000 0.956 31 V CB 2.322 34.073 31.823 -0.120 0.000 1.023 31 V HN 0.700 nan 8.190 nan 0.000 0.435 32 S N 3.019 118.791 115.700 0.118 0.000 2.536 32 S HA 0.739 5.350 4.470 0.235 0.000 0.287 32 S C -1.031 173.466 174.600 -0.172 0.000 1.101 32 S CA -0.478 57.684 58.200 -0.062 0.000 0.950 32 S CB 1.713 64.836 63.200 -0.127 0.000 1.056 32 S HN 0.678 nan 8.310 nan 0.000 0.481 33 L N 3.708 124.663 121.223 -0.447 0.000 2.376 33 L HA 0.649 5.130 4.340 0.235 0.000 0.275 33 L C -2.082 174.463 176.870 -0.542 0.000 0.987 33 L CA -0.605 54.015 54.840 -0.368 0.000 0.828 33 L CB 0.911 42.751 42.059 -0.365 0.000 1.249 33 L HN 0.751 nan 8.230 nan 0.000 0.409 34 Y N 3.552 123.834 120.300 -0.029 0.000 2.499 34 Y HA 0.583 5.264 4.550 0.218 0.000 0.347 34 Y C -0.355 175.535 175.900 -0.017 0.000 0.987 34 Y CA -0.817 57.267 58.100 -0.027 0.000 1.044 34 Y CB 2.077 40.528 38.460 -0.015 0.000 1.245 34 Y HN 0.492 nan 8.280 nan 0.000 0.461 35 R N 1.907 122.503 120.500 0.159 0.000 2.494 35 R HA 0.426 4.907 4.340 0.235 0.000 0.305 35 R C -1.234 175.135 176.300 0.115 0.000 0.959 35 R CA -0.508 55.653 56.100 0.102 0.000 0.864 35 R CB 1.236 31.564 30.300 0.047 0.000 1.159 35 R HN 0.769 nan 8.270 nan 0.000 0.446 36 E N 5.056 125.325 120.200 0.115 0.000 2.231 36 E HA 0.324 4.815 4.350 0.235 0.000 0.277 36 E C -2.103 174.566 176.600 0.115 0.000 0.999 36 E CA -1.976 54.499 56.400 0.124 0.000 0.827 36 E CB 1.772 31.556 29.700 0.139 0.000 1.101 36 E HN 0.505 nan 8.360 nan 0.000 0.393 37 P HA 0.323 nan 4.420 nan 0.000 0.277 37 P C 0.210 177.588 177.300 0.130 0.000 1.271 37 P CA -0.020 63.203 63.100 0.205 0.000 0.795 37 P CB 0.949 32.836 31.700 0.311 0.000 1.101 38 G N -1.561 107.300 108.800 0.102 0.000 2.428 38 G HA2 0.294 4.395 3.960 0.235 0.000 0.202 38 G HA3 0.294 4.395 3.960 0.235 0.000 0.202 38 G C 0.354 175.290 174.900 0.060 0.000 1.247 38 G CA 0.247 45.390 45.100 0.072 0.000 1.020 38 G HN 1.139 nan 8.290 nan 0.000 0.529 39 G N -2.815 106.027 108.800 0.071 0.000 2.258 39 G HA2 0.272 4.374 3.960 0.235 0.000 0.233 39 G HA3 0.272 4.374 3.960 0.235 0.000 0.233 39 G C 1.166 176.081 174.900 0.024 0.000 1.006 39 G CA 1.766 46.915 45.100 0.081 0.000 0.620 39 G HN 2.926 nan 8.290 nan 0.000 0.511 40 T N -2.526 112.032 114.554 0.006 0.000 2.831 40 T HA 0.723 5.214 4.350 0.235 0.000 0.287 40 T C 0.985 175.693 174.700 0.013 0.000 1.070 40 T CA 0.244 62.343 62.100 -0.002 0.000 1.010 40 T CB 1.777 70.629 68.868 -0.025 0.000 1.264 40 T HN 0.033 nan 8.240 nan 0.000 0.532 41 K N 0.284 120.690 120.400 0.010 0.000 2.025 41 K HA 0.120 4.581 4.320 0.235 0.000 0.207 41 K C 2.114 178.720 176.600 0.009 0.000 1.049 41 K CA 1.183 57.477 56.287 0.011 0.000 0.933 41 K CB -1.025 31.480 32.500 0.009 0.000 0.714 41 K HN 0.372 nan 8.250 nan 0.000 0.438 42 V N 0.766 120.684 119.914 0.007 0.000 2.453 42 V HA -0.108 4.153 4.120 0.235 0.000 0.247 42 V C 2.240 178.341 176.094 0.011 0.000 1.048 42 V CA 2.061 64.365 62.300 0.007 0.000 1.049 42 V CB -1.046 30.780 31.823 0.006 0.000 0.672 42 V HN 0.494 nan 8.190 nan 0.000 0.457 43 G N -0.150 108.659 108.800 0.014 0.000 2.446 43 G HA2 -0.241 3.860 3.960 0.235 0.000 0.217 43 G HA3 -0.241 3.860 3.960 0.235 0.000 0.217 43 G C 1.462 176.379 174.900 0.028 0.000 1.168 43 G CA 0.758 45.873 45.100 0.026 0.000 0.771 43 G HN 0.468 nan 8.290 nan 0.000 0.551 44 E N 0.383 120.598 120.200 0.025 0.000 2.118 44 E HA -0.094 4.397 4.350 0.235 0.000 0.195 44 E C 2.876 179.484 176.600 0.014 0.000 0.992 44 E CA 0.814 57.228 56.400 0.023 0.000 0.804 44 E CB -0.606 29.107 29.700 0.021 0.000 0.741 44 E HN 0.336 nan 8.360 nan 0.000 0.458 45 V N 1.518 121.438 119.914 0.009 0.000 2.343 45 V HA -0.232 4.029 4.120 0.235 0.000 0.247 45 V C 2.497 178.588 176.094 -0.005 0.000 1.051 45 V CA 1.369 63.670 62.300 0.002 0.000 1.036 45 V CB -0.521 31.303 31.823 0.002 0.000 0.654 45 V HN 0.203 nan 8.190 nan 0.000 0.451 46 L N -0.367 120.854 121.223 -0.003 0.000 2.156 46 L HA -0.123 4.359 4.340 0.235 0.000 0.208 46 L C 2.684 179.536 176.870 -0.030 0.000 1.095 46 L CA 1.497 56.327 54.840 -0.018 0.000 0.770 46 L CB -0.584 41.471 42.059 -0.007 0.000 0.914 46 L HN 0.284 nan 8.230 nan 0.000 0.439 47 R N 1.264 121.763 120.500 -0.001 0.000 2.073 47 R HA -0.229 4.253 4.340 0.235 0.000 0.234 47 R C 2.209 178.503 176.300 -0.010 0.000 1.134 47 R CA 1.989 58.094 56.100 0.008 0.000 0.952 47 R CB -0.091 30.231 30.300 0.036 0.000 0.850 47 R HN 0.542 nan 8.270 nan 0.000 0.433 48 E N 0.256 120.451 120.200 -0.008 0.000 2.110 48 E HA -0.177 4.315 4.350 0.235 0.000 0.193 48 E C 1.964 178.549 176.600 -0.026 0.000 0.988 48 E CA 1.634 58.027 56.400 -0.011 0.000 0.804 48 E CB -0.520 29.177 29.700 -0.006 0.000 0.745 48 E HN 0.444 nan 8.360 nan 0.000 0.458 49 I N 0.855 121.403 120.570 -0.036 0.000 2.127 49 I HA -0.284 4.027 4.170 0.235 0.000 0.241 49 I C 2.457 178.530 176.117 -0.073 0.000 1.075 49 I CA 1.262 62.533 61.300 -0.049 0.000 1.334 49 I CB -0.336 37.632 38.000 -0.053 0.000 1.040 49 I HN 0.123 nan 8.210 nan 0.000 0.405 50 L N 0.154 121.310 121.223 -0.110 0.000 2.129 50 L HA -0.242 4.239 4.340 0.235 0.000 0.212 50 L C 2.406 179.219 176.870 -0.095 0.000 1.087 50 L CA 1.348 56.087 54.840 -0.168 0.000 0.757 50 L CB -0.389 41.501 42.059 -0.282 0.000 0.896 50 L HN 0.299 nan 8.230 nan 0.000 0.434 51 L N -1.349 119.844 121.223 -0.050 0.000 2.202 51 L HA -0.026 4.455 4.340 0.235 0.000 0.205 51 L C 1.875 178.734 176.870 -0.018 0.000 1.083 51 L CA 1.275 56.103 54.840 -0.020 0.000 0.790 51 L CB -0.434 41.624 42.059 -0.001 0.000 0.942 51 L HN 0.340 nan 8.230 nan 0.000 0.452 52 T N -3.363 111.177 114.554 -0.023 0.000 3.269 52 T HA 0.306 4.797 4.350 0.235 0.000 0.269 52 T C 0.176 174.862 174.700 -0.023 0.000 0.993 52 T CA -0.412 61.677 62.100 -0.018 0.000 0.909 52 T CB 0.101 68.962 68.868 -0.013 0.000 1.115 52 T HN 0.053 nan 8.240 nan 0.000 0.543 53 E N 1.051 121.231 120.200 -0.032 0.000 2.366 53 E HA 0.267 4.758 4.350 0.235 0.000 0.278 53 E C -1.091 175.487 176.600 -0.037 0.000 0.923 53 E CA -0.645 55.735 56.400 -0.033 0.000 0.761 53 E CB 2.228 31.905 29.700 -0.039 0.000 1.231 53 E HN 0.472 nan 8.360 nan 0.000 0.443 54 E N 2.228 122.410 120.200 -0.030 0.000 2.257 54 E HA 0.334 4.826 4.350 0.235 0.000 0.278 54 E C -0.464 176.116 176.600 -0.034 0.000 1.049 54 E CA 0.087 56.469 56.400 -0.030 0.000 0.876 54 E CB 0.728 30.414 29.700 -0.023 0.000 1.035 54 E HN 0.192 nan 8.360 nan 0.000 0.419 55 L N 3.223 124.422 121.223 -0.039 0.000 2.422 55 L HA 0.308 4.789 4.340 0.235 0.000 0.264 55 L C 0.022 176.874 176.870 -0.030 0.000 0.984 55 L CA -1.238 53.578 54.840 -0.040 0.000 0.819 55 L CB 1.860 43.882 42.059 -0.063 0.000 1.330 55 L HN 0.556 nan 8.230 nan 0.000 0.410 56 D N 1.408 121.795 120.400 -0.022 0.000 2.357 56 D HA -0.024 4.757 4.640 0.235 0.000 0.242 56 D C 0.729 177.028 176.300 -0.001 0.000 1.153 56 D CA -0.395 53.599 54.000 -0.011 0.000 0.918 56 D CB 1.340 42.133 40.800 -0.010 0.000 1.181 56 D HN 0.747 nan 8.370 nan 0.000 0.435 57 E N 1.659 121.868 120.200 0.016 0.000 2.160 57 E HA -0.257 4.234 4.350 0.235 0.000 0.195 57 E C 1.513 178.149 176.600 0.061 0.000 0.991 57 E CA 0.836 57.265 56.400 0.047 0.000 0.810 57 E CB -0.220 29.518 29.700 0.063 0.000 0.742 57 E HN 0.460 nan 8.360 nan 0.000 0.466 58 R N 0.431 120.954 120.500 0.039 0.000 2.075 58 R HA -0.017 4.464 4.340 0.235 0.000 0.232 58 R C 2.484 178.814 176.300 0.050 0.000 1.126 58 R CA 1.797 57.927 56.100 0.049 0.000 0.963 58 R CB -0.506 29.802 30.300 0.014 0.000 0.858 58 R HN 0.211 nan 8.270 nan 0.000 0.435 59 T N 1.036 115.600 114.554 0.018 0.000 2.821 59 T HA -0.163 4.328 4.350 0.235 0.000 0.267 59 T C 1.695 176.380 174.700 -0.024 0.000 1.046 59 T CA 1.322 63.422 62.100 0.000 0.000 1.139 59 T CB -0.086 68.771 68.868 -0.018 0.000 0.871 59 T HN 0.398 nan 8.240 nan 0.000 0.454 60 E N 0.523 120.699 120.200 -0.039 0.000 2.077 60 E HA -0.153 4.338 4.350 0.235 0.000 0.193 60 E C 2.174 178.735 176.600 -0.066 0.000 0.989 60 E CA 0.913 57.235 56.400 -0.130 0.000 0.800 60 E CB -0.180 29.470 29.700 -0.084 0.000 0.746 60 E HN 0.297 nan 8.360 nan 0.000 0.452 61 L N 0.971 122.270 121.223 0.126 0.000 2.017 61 L HA -0.165 4.316 4.340 0.235 0.000 0.208 61 L C 2.151 179.141 176.870 0.200 0.000 1.073 61 L CA 1.628 56.623 54.840 0.258 0.000 0.745 61 L CB -0.498 41.699 42.059 0.230 0.000 0.894 61 L HN 0.227 nan 8.230 nan 0.000 0.432 62 L N -1.236 120.063 121.223 0.126 0.000 2.131 62 L HA -0.224 4.257 4.340 0.235 0.000 0.210 62 L C 2.493 179.410 176.870 0.079 0.000 1.092 62 L CA 1.084 55.989 54.840 0.108 0.000 0.759 62 L CB -0.544 41.567 42.059 0.086 0.000 0.903 62 L HN 0.328 nan 8.230 nan 0.000 0.435 63 L N -1.737 119.493 121.223 0.012 0.000 2.109 63 L HA -0.153 4.328 4.340 0.235 0.000 0.207 63 L C 2.498 179.382 176.870 0.024 0.000 1.086 63 L CA 1.189 56.010 54.840 -0.032 0.000 0.760 63 L CB -0.456 41.521 42.059 -0.137 0.000 0.910 63 L HN 0.151 nan 8.230 nan 0.000 0.437 64 F N 0.659 120.631 119.950 0.037 0.000 2.069 64 F HA -0.270 4.429 4.527 0.287 0.000 0.298 64 F C 2.680 178.503 175.800 0.037 0.000 1.113 64 F CA 1.066 59.088 58.000 0.036 0.000 1.214 64 F CB 0.017 39.039 39.000 0.036 0.000 0.978 64 F HN 0.042 nan 8.300 nan 0.000 0.474 65 E N 0.469 120.825 120.200 0.259 0.000 2.118 65 E HA -0.198 4.294 4.350 0.235 0.000 0.195 65 E C 2.064 178.737 176.600 0.122 0.000 0.992 65 E CA 1.236 57.727 56.400 0.152 0.000 0.804 65 E CB -0.398 29.381 29.700 0.132 0.000 0.741 65 E HN 0.325 nan 8.360 nan 0.000 0.458 66 A N -0.355 122.534 122.820 0.115 0.000 1.898 66 A HA -0.143 4.318 4.320 0.235 0.000 0.216 66 A C 2.384 180.009 177.584 0.068 0.000 1.181 66 A CA 1.781 53.868 52.037 0.082 0.000 0.620 66 A CB -0.581 18.458 19.000 0.065 0.000 0.819 66 A HN 0.238 nan 8.150 nan 0.000 0.442 67 S N -0.851 114.903 115.700 0.090 0.000 2.382 67 S HA -0.156 4.456 4.470 0.235 0.000 0.228 67 S C 2.072 176.717 174.600 0.076 0.000 1.027 67 S CA 1.395 59.645 58.200 0.083 0.000 0.991 67 S CB -0.305 62.969 63.200 0.124 0.000 0.823 67 S HN 0.675 nan 8.310 nan 0.000 0.469 68 R N 1.073 121.634 120.500 0.102 0.000 2.066 68 R HA -0.065 4.416 4.340 0.235 0.000 0.232 68 R C 2.544 178.873 176.300 0.049 0.000 1.131 68 R CA 1.623 57.782 56.100 0.097 0.000 0.955 68 R CB -0.590 29.774 30.300 0.105 0.000 0.851 68 R HN 0.345 nan 8.270 nan 0.000 0.432 69 S N 0.343 116.057 115.700 0.024 0.000 2.365 69 S HA -0.228 4.383 4.470 0.235 0.000 0.225 69 S C 1.903 176.483 174.600 -0.034 0.000 1.039 69 S CA 1.984 60.166 58.200 -0.030 0.000 1.033 69 S CB -0.222 62.954 63.200 -0.039 0.000 0.887 69 S HN 0.330 nan 8.310 nan 0.000 0.447 70 K N 0.959 121.350 120.400 -0.016 0.000 2.057 70 K HA 0.096 4.557 4.320 0.235 0.000 0.207 70 K C 2.120 178.690 176.600 -0.051 0.000 1.049 70 K CA 1.352 57.623 56.287 -0.027 0.000 0.931 70 K CB -0.657 31.836 32.500 -0.011 0.000 0.714 70 K HN 0.443 nan 8.250 nan 0.000 0.440 71 L N 0.303 121.492 121.223 -0.057 0.000 2.093 71 L HA -0.149 4.332 4.340 0.235 0.000 0.208 71 L C 1.914 178.697 176.870 -0.145 0.000 1.085 71 L CA 1.094 55.853 54.840 -0.134 0.000 0.755 71 L CB -0.217 41.766 42.059 -0.126 0.000 0.904 71 L HN 0.269 nan 8.230 nan 0.000 0.435 72 I N 0.657 121.189 120.570 -0.064 0.000 2.202 72 I HA -0.272 4.040 4.170 0.235 0.000 0.242 72 I C 2.521 178.606 176.117 -0.053 0.000 1.091 72 I CA 1.794 63.071 61.300 -0.040 0.000 1.368 72 I CB -0.912 37.091 38.000 0.006 0.000 1.058 72 I HN 0.425 nan 8.210 nan 0.000 0.410 73 E N 0.868 121.035 120.200 -0.056 0.000 2.170 73 E HA -0.193 4.299 4.350 0.235 0.000 0.191 73 E C 2.008 178.582 176.600 -0.045 0.000 0.981 73 E CA 1.153 57.523 56.400 -0.049 0.000 0.830 73 E CB -0.382 29.286 29.700 -0.055 0.000 0.775 73 E HN 0.481 nan 8.360 nan 0.000 0.470 74 E N -0.470 119.695 120.200 -0.057 0.000 2.122 74 E HA -0.079 4.412 4.350 0.235 0.000 0.190 74 E C 1.178 177.744 176.600 -0.057 0.000 0.977 74 E CA 0.863 57.233 56.400 -0.050 0.000 0.820 74 E CB 0.228 29.898 29.700 -0.051 0.000 0.770 74 E HN 0.056 nan 8.360 nan 0.000 0.462 75 K N -0.462 119.870 120.400 -0.113 0.000 2.410 75 K HA 0.269 4.730 4.320 0.235 0.000 0.204 75 K C 1.828 178.385 176.600 -0.072 0.000 1.268 75 K CA 0.143 56.357 56.287 -0.122 0.000 0.896 75 K CB -0.019 32.265 32.500 -0.359 0.000 1.401 75 K HN -0.022 nan 8.250 nan 0.000 0.479 76 I N 1.072 121.560 120.570 -0.137 0.000 2.127 76 I HA -0.286 4.026 4.170 0.235 0.000 0.241 76 I C 2.023 178.146 176.117 0.010 0.000 1.075 76 I CA 1.493 62.770 61.300 -0.038 0.000 1.334 76 I CB -0.273 37.685 38.000 -0.070 0.000 1.040 76 I HN 0.089 nan 8.210 nan 0.000 0.405 77 I N 0.593 121.160 120.570 -0.005 0.000 2.163 77 I HA -0.210 4.101 4.170 0.235 0.000 0.243 77 I C -0.374 175.757 176.117 0.022 0.000 1.085 77 I CA 1.747 63.053 61.300 0.009 0.000 1.347 77 I CB -1.535 36.464 38.000 -0.002 0.000 1.044 77 I HN 0.160 nan 8.210 nan 0.000 0.408 78 P HA -0.123 nan 4.420 nan 0.000 0.217 78 P C 0.943 178.279 177.300 0.060 0.000 1.150 78 P CA 1.334 64.456 63.100 0.035 0.000 0.832 78 P CB 0.007 31.725 31.700 0.031 0.000 0.787 79 D N -0.902 119.545 120.400 0.079 0.000 2.097 79 D HA -0.096 4.685 4.640 0.235 0.000 0.195 79 D C 1.985 178.341 176.300 0.094 0.000 0.989 79 D CA 1.016 55.084 54.000 0.113 0.000 0.827 79 D CB -0.757 40.144 40.800 0.169 0.000 0.966 79 D HN 0.129 nan 8.370 nan 0.000 0.456 80 L N 0.503 121.769 121.223 0.072 0.000 2.083 80 L HA -0.153 4.328 4.340 0.235 0.000 0.209 80 L C 2.414 179.313 176.870 0.049 0.000 1.083 80 L CA 1.054 55.928 54.840 0.057 0.000 0.752 80 L CB -0.373 41.711 42.059 0.041 0.000 0.899 80 L HN 0.025 nan 8.230 nan 0.000 0.433 81 K N 0.712 121.138 120.400 0.044 0.000 2.147 81 K HA -0.147 4.314 4.320 0.235 0.000 0.205 81 K C 1.786 178.412 176.600 0.042 0.000 1.049 81 K CA 1.196 57.505 56.287 0.037 0.000 0.936 81 K CB 0.089 32.608 32.500 0.032 0.000 0.722 81 K HN 0.225 nan 8.250 nan 0.000 0.446 82 R N 0.805 121.340 120.500 0.060 0.000 2.391 82 R HA 0.013 4.495 4.340 0.235 0.000 0.249 82 R C -0.533 175.810 176.300 0.072 0.000 0.957 82 R CA 0.270 56.413 56.100 0.072 0.000 1.093 82 R CB 0.205 30.566 30.300 0.102 0.000 1.156 82 R HN 0.241 nan 8.270 nan 0.000 0.526 83 D N 1.273 121.706 120.400 0.056 0.000 2.837 83 D HA -0.177 4.604 4.640 0.235 0.000 0.230 83 D C -0.642 175.708 176.300 0.082 0.000 1.152 83 D CA 1.341 55.370 54.000 0.048 0.000 0.736 83 D CB -0.634 40.170 40.800 0.007 0.000 1.084 83 D HN 0.332 nan 8.370 nan 0.000 0.429 84 K N -0.082 120.390 120.400 0.120 0.000 2.174 84 K HA 0.450 4.911 4.320 0.235 0.000 0.275 84 K C 0.311 176.985 176.600 0.124 0.000 1.015 84 K CA -0.718 55.670 56.287 0.167 0.000 0.933 84 K CB 1.893 34.504 32.500 0.185 0.000 1.025 84 K HN -0.178 nan 8.250 nan 0.000 0.463 85 V N 3.660 123.647 119.914 0.122 0.000 2.455 85 V HA 0.053 4.315 4.120 0.235 0.000 0.273 85 V C -0.036 176.101 176.094 0.072 0.000 1.045 85 V CA -0.491 61.843 62.300 0.057 0.000 0.976 85 V CB 1.067 32.879 31.823 -0.017 0.000 0.993 85 V HN 0.419 nan 8.190 nan 0.000 0.475 86 V N 7.411 127.363 119.914 0.063 0.000 2.370 86 V HA 0.461 4.722 4.120 0.235 0.000 0.279 86 V C 0.028 176.157 176.094 0.058 0.000 1.029 86 V CA -0.344 62.006 62.300 0.083 0.000 0.870 86 V CB 1.466 33.350 31.823 0.102 0.000 0.984 86 V HN 0.634 nan 8.190 nan 0.000 0.451 87 I N 5.951 126.569 120.570 0.080 0.000 2.378 87 I HA 0.428 4.739 4.170 0.235 0.000 0.291 87 I C -1.027 175.151 176.117 0.101 0.000 0.992 87 I CA -0.651 60.719 61.300 0.118 0.000 1.154 87 I CB 1.815 39.929 38.000 0.190 0.000 1.315 87 I HN 0.335 nan 8.210 nan 0.000 0.448 88 L N 5.715 127.001 121.223 0.105 0.000 2.313 88 L HA 0.373 4.854 4.340 0.235 0.000 0.283 88 L C -0.214 176.765 176.870 0.181 0.000 1.013 88 L CA -0.302 54.585 54.840 0.079 0.000 0.816 88 L CB 1.272 43.254 42.059 -0.128 0.000 1.236 88 L HN 0.414 nan 8.230 nan 0.000 0.419 89 D N 5.353 125.827 120.400 0.122 0.000 2.380 89 D HA 0.453 5.234 4.640 0.235 0.000 0.230 89 D C -0.151 176.227 176.300 0.129 0.000 1.154 89 D CA -0.006 54.050 54.000 0.094 0.000 0.859 89 D CB 0.262 41.067 40.800 0.008 0.000 1.045 89 D HN 0.433 nan 8.370 nan 0.000 0.495 90 R N 1.138 121.745 120.500 0.178 0.000 1.344 90 R HA -0.145 4.336 4.340 0.235 0.000 0.438 90 R C -0.963 175.521 176.300 0.306 0.000 1.330 90 R CA 0.233 56.450 56.100 0.197 0.000 1.237 90 R CB -0.984 29.383 30.300 0.112 0.000 3.375 90 R HN 0.581 nan 8.270 nan 0.000 0.516 91 F N -1.090 118.909 119.950 0.080 0.000 3.485 91 F HA 0.227 4.829 4.527 0.125 0.000 0.328 91 F C 1.459 177.296 175.800 0.061 0.000 1.111 91 F CA -0.413 57.625 58.000 0.064 0.000 0.847 91 F CB 0.248 39.291 39.000 0.071 0.000 1.558 91 F HN 0.274 nan 8.300 nan 0.000 0.491 92 V N 0.817 120.370 119.914 -0.602 0.000 2.363 92 V HA -0.284 3.978 4.120 0.235 0.000 0.254 92 V C 1.529 177.556 176.094 -0.112 0.000 1.074 92 V CA 2.351 64.375 62.300 -0.460 0.000 1.069 92 V CB -1.227 30.205 31.823 -0.652 0.000 0.659 92 V HN 0.681 nan 8.190 nan 0.000 0.455 93 L N 0.865 122.114 121.223 0.043 0.000 2.046 93 L HA -0.086 4.395 4.340 0.235 0.000 0.208 93 L C 2.793 179.803 176.870 0.235 0.000 1.077 93 L CA 2.385 57.324 54.840 0.165 0.000 0.747 93 L CB -0.745 41.481 42.059 0.279 0.000 0.896 93 L HN 0.418 nan 8.230 nan 0.000 0.432 94 S N -1.500 114.411 115.700 0.353 0.000 2.368 94 S HA -0.192 4.419 4.470 0.235 0.000 0.225 94 S C 1.848 176.560 174.600 0.185 0.000 1.030 94 S CA 1.674 60.136 58.200 0.437 0.000 0.999 94 S CB -0.417 63.033 63.200 0.418 0.000 0.844 94 S HN 0.542 nan 8.310 nan 0.000 0.459 95 T N 2.706 117.275 114.554 0.026 0.000 2.720 95 T HA -0.037 4.454 4.350 0.235 0.000 0.268 95 T C 1.722 176.433 174.700 0.018 0.000 1.037 95 T CA 1.281 63.356 62.100 -0.042 0.000 1.144 95 T CB -0.438 68.374 68.868 -0.093 0.000 0.864 95 T HN 0.354 nan 8.240 nan 0.000 0.444 96 I N 1.307 121.875 120.570 -0.003 0.000 2.202 96 I HA -0.130 4.181 4.170 0.235 0.000 0.242 96 I C 2.981 179.097 176.117 -0.001 0.000 1.091 96 I CA 1.134 62.435 61.300 0.002 0.000 1.368 96 I CB -0.566 37.447 38.000 0.023 0.000 1.058 96 I HN 0.179 nan 8.210 nan 0.000 0.410 97 A N 0.203 122.914 122.820 -0.181 0.000 1.902 97 A HA -0.212 4.249 4.320 0.235 0.000 0.217 97 A C 2.153 179.524 177.584 -0.355 0.000 1.181 97 A CA 1.595 53.352 52.037 -0.468 0.000 0.623 97 A CB -0.878 17.090 19.000 -1.720 0.000 0.818 97 A HN 0.387 nan 8.150 nan 0.000 0.443 98 Y N -0.500 119.670 120.300 -0.218 0.000 2.153 98 Y HA -0.115 4.561 4.550 0.210 0.000 0.289 98 Y C 2.880 178.855 175.900 0.126 0.000 1.119 98 Y CA 1.566 59.651 58.100 -0.024 0.000 1.116 98 Y CB -0.111 38.399 38.460 0.084 0.000 1.004 98 Y HN 0.227 nan 8.280 nan 0.000 0.501 99 Q N -0.461 119.497 119.800 0.263 0.000 2.172 99 Q HA -0.014 4.467 4.340 0.235 0.000 0.200 99 Q C 2.220 178.292 176.000 0.120 0.000 0.964 99 Q CA 1.229 57.161 55.803 0.214 0.000 0.855 99 Q CB -0.650 28.202 28.738 0.190 0.000 0.918 99 Q HN 0.573 nan 8.270 nan 0.000 0.444 100 G N -0.671 108.153 108.800 0.040 0.000 2.655 100 G HA2 -0.159 3.943 3.960 0.235 0.000 0.217 100 G HA3 -0.159 3.943 3.960 0.235 0.000 0.217 100 G C 1.025 175.833 174.900 -0.153 0.000 1.279 100 G CA 0.041 45.085 45.100 -0.094 0.000 0.870 100 G HN 0.250 nan 8.290 nan 0.000 0.560 101 Y N 1.494 121.738 120.300 -0.094 0.000 2.352 101 Y HA 0.033 4.721 4.550 0.229 0.000 0.292 101 Y C 2.920 178.746 175.900 -0.124 0.000 1.136 101 Y CA 0.832 58.858 58.100 -0.124 0.000 1.227 101 Y CB -0.239 38.097 38.460 -0.206 0.000 0.991 101 Y HN 0.266 nan 8.280 nan 0.000 0.545 102 G N -0.030 108.772 108.800 0.004 0.000 2.456 102 G HA2 -0.140 3.961 3.960 0.235 0.000 0.213 102 G HA3 -0.140 3.961 3.960 0.235 0.000 0.213 102 G C 1.481 176.614 174.900 0.387 0.000 1.215 102 G CA 0.388 45.495 45.100 0.012 0.000 0.805 102 G HN 0.255 nan 8.290 nan 0.000 0.537 103 K N 0.115 120.726 120.400 0.351 0.000 2.393 103 K HA 0.252 4.713 4.320 0.235 0.000 0.193 103 K C 1.417 178.092 176.600 0.124 0.000 1.026 103 K CA 0.457 56.893 56.287 0.250 0.000 1.064 103 K CB 0.600 33.231 32.500 0.218 0.000 0.833 103 K HN 0.415 nan 8.250 nan 0.000 0.521 104 G N 1.693 110.539 108.800 0.076 0.000 2.141 104 G HA2 -0.243 3.858 3.960 0.235 0.000 0.242 104 G HA3 -0.243 3.858 3.960 0.235 0.000 0.242 104 G C 0.107 175.002 174.900 -0.008 0.000 0.982 104 G CA -0.236 44.873 45.100 0.015 0.000 0.662 104 G HN 0.117 nan 8.290 nan 0.000 0.527 105 L N 0.658 121.889 121.223 0.013 0.000 2.472 105 L HA 0.287 4.768 4.340 0.235 0.000 0.260 105 L C 0.889 177.753 176.870 -0.011 0.000 1.209 105 L CA -0.500 54.351 54.840 0.017 0.000 0.817 105 L CB 0.408 42.513 42.059 0.077 0.000 1.106 105 L HN 0.185 nan 8.230 nan 0.000 0.479 106 D N 0.841 121.249 120.400 0.012 0.000 2.363 106 D HA -0.004 4.778 4.640 0.235 0.000 0.263 106 D C 1.009 177.334 176.300 0.041 0.000 1.258 106 D CA -0.083 53.925 54.000 0.013 0.000 0.907 106 D CB 1.467 42.285 40.800 0.029 0.000 1.107 106 D HN 0.247 nan 8.370 nan 0.000 0.495 107 V N 4.632 124.503 119.914 -0.073 0.000 2.324 107 V HA -0.256 4.005 4.120 0.235 0.000 0.250 107 V C 2.410 178.493 176.094 -0.018 0.000 1.060 107 V CA 2.119 64.361 62.300 -0.098 0.000 1.042 107 V CB -0.467 31.219 31.823 -0.228 0.000 0.650 107 V HN 0.683 nan 8.190 nan 0.000 0.450 108 E N -0.535 119.669 120.200 0.008 0.000 2.051 108 E HA -0.280 4.211 4.350 0.235 0.000 0.192 108 E C 2.120 178.753 176.600 0.056 0.000 0.991 108 E CA 1.767 58.184 56.400 0.028 0.000 0.799 108 E CB -0.253 29.468 29.700 0.035 0.000 0.748 108 E HN 0.574 nan 8.360 nan 0.000 0.449 109 F N 1.250 121.178 119.950 -0.037 0.000 2.134 109 F HA -0.145 4.525 4.527 0.238 0.000 0.299 109 F C 1.932 177.719 175.800 -0.020 0.000 1.097 109 F CA 1.437 59.419 58.000 -0.029 0.000 1.264 109 F CB -0.199 38.782 39.000 -0.032 0.000 1.001 109 F HN 0.015 nan 8.300 nan 0.000 0.479 110 I N 0.452 120.991 120.570 -0.052 0.000 2.208 110 I HA -0.345 3.966 4.170 0.235 0.000 0.245 110 I C 2.390 178.399 176.117 -0.180 0.000 1.097 110 I CA 1.600 62.816 61.300 -0.140 0.000 1.363 110 I CB -0.520 37.478 38.000 -0.004 0.000 1.051 110 I HN 0.123 nan 8.210 nan 0.000 0.413 111 K N 0.672 121.004 120.400 -0.112 0.000 2.063 111 K HA -0.187 4.274 4.320 0.235 0.000 0.208 111 K C 1.796 178.323 176.600 -0.122 0.000 1.048 111 K CA 1.864 58.094 56.287 -0.094 0.000 0.928 111 K CB -0.366 32.105 32.500 -0.048 0.000 0.713 111 K HN 0.475 nan 8.250 nan 0.000 0.442 112 N N 0.731 119.335 118.700 -0.161 0.000 2.120 112 N HA -0.171 4.710 4.740 0.235 0.000 0.188 112 N C 1.759 177.152 175.510 -0.196 0.000 1.024 112 N CA 0.582 53.536 53.050 -0.159 0.000 0.852 112 N CB -0.075 38.309 38.487 -0.171 0.000 1.003 112 N HN -0.007 nan 8.380 nan 0.000 0.424 113 L N 1.816 122.812 121.223 -0.377 0.000 2.083 113 L HA -0.098 4.383 4.340 0.235 0.000 0.209 113 L C 1.488 178.307 176.870 -0.086 0.000 1.083 113 L CA 1.571 56.236 54.840 -0.290 0.000 0.752 113 L CB -0.689 41.073 42.059 -0.495 0.000 0.899 113 L HN 0.162 nan 8.230 nan 0.000 0.433 114 N N -0.780 117.844 118.700 -0.126 0.000 2.043 114 N HA -0.281 4.600 4.740 0.235 0.000 0.193 114 N C 1.711 177.174 175.510 -0.078 0.000 1.037 114 N CA 1.281 54.258 53.050 -0.122 0.000 0.851 114 N CB -0.095 38.292 38.487 -0.167 0.000 1.027 114 N HN 0.366 nan 8.380 nan 0.000 0.422 115 E N 0.804 120.975 120.200 -0.048 0.000 2.097 115 E HA -0.218 4.273 4.350 0.235 0.000 0.196 115 E C 1.652 178.280 176.600 0.047 0.000 1.000 115 E CA 1.155 57.552 56.400 -0.005 0.000 0.804 115 E CB -0.308 29.395 29.700 0.005 0.000 0.740 115 E HN 0.380 nan 8.360 nan 0.000 0.454 116 F N 0.521 120.425 119.950 -0.077 0.000 2.113 116 F HA -0.022 4.645 4.527 0.233 0.000 0.297 116 F C 2.086 177.865 175.800 -0.035 0.000 1.103 116 F CA 1.713 59.681 58.000 -0.053 0.000 1.248 116 F CB -0.807 38.153 39.000 -0.066 0.000 0.999 116 F HN 0.118 nan 8.300 nan 0.000 0.475 117 A N -0.449 122.344 122.820 -0.045 0.000 1.933 117 A HA -0.187 4.274 4.320 0.235 0.000 0.218 117 A C 2.135 179.647 177.584 -0.119 0.000 1.175 117 A CA 2.310 54.273 52.037 -0.123 0.000 0.628 117 A CB -1.551 17.447 19.000 -0.004 0.000 0.814 117 A HN 0.527 nan 8.150 nan 0.000 0.444 118 T N -4.849 109.665 114.554 -0.066 0.000 3.081 118 T HA 0.134 4.625 4.350 0.235 0.000 0.250 118 T C 0.710 175.396 174.700 -0.024 0.000 1.100 118 T CA 0.415 62.514 62.100 -0.002 0.000 1.038 118 T CB 0.014 68.918 68.868 0.059 0.000 0.962 118 T HN 0.467 nan 8.240 nan 0.000 0.516 119 R N 0.426 120.879 120.500 -0.079 0.000 3.776 119 R HA -0.172 4.309 4.340 0.235 0.000 0.312 119 R C 1.326 177.618 176.300 -0.012 0.000 1.181 119 R CA 0.789 56.849 56.100 -0.066 0.000 0.836 119 R CB -2.860 27.399 30.300 -0.068 0.000 1.324 119 R HN 1.187 nan 8.270 nan 0.000 0.501 120 G N -1.449 107.354 108.800 0.004 0.000 2.199 120 G HA2 -0.345 3.756 3.960 0.235 0.000 0.254 120 G HA3 -0.345 3.756 3.960 0.235 0.000 0.254 120 G C 0.226 175.151 174.900 0.042 0.000 0.982 120 G CA 0.034 45.147 45.100 0.021 0.000 0.632 120 G HN 0.301 nan 8.290 nan 0.000 0.529 121 V N 2.202 122.152 119.914 0.061 0.000 2.493 121 V HA 0.423 4.684 4.120 0.235 0.000 0.292 121 V C 0.729 176.918 176.094 0.159 0.000 1.016 121 V CA 1.270 63.627 62.300 0.096 0.000 1.097 121 V CB 0.879 32.765 31.823 0.106 0.000 0.947 121 V HN 0.764 nan 8.190 nan 0.000 0.479 122 K N 6.458 126.939 120.400 0.134 0.000 2.385 122 K HA 0.759 5.221 4.320 0.235 0.000 0.248 122 K C -3.052 173.635 176.600 0.144 0.000 0.955 122 K CA -2.113 54.279 56.287 0.175 0.000 0.816 122 K CB 2.163 34.725 32.500 0.104 0.000 1.250 122 K HN 0.286 nan 8.250 nan 0.000 0.434 123 P HA 0.047 nan 4.420 nan 0.000 0.269 123 P C -0.476 176.846 177.300 0.036 0.000 1.215 123 P CA -0.256 62.889 63.100 0.076 0.000 0.780 123 P CB 0.513 32.267 31.700 0.090 0.000 0.898 124 D N 0.577 120.979 120.400 0.004 0.000 2.234 124 D HA 0.063 4.844 4.640 0.235 0.000 0.205 124 D C 0.697 176.984 176.300 -0.022 0.000 0.962 124 D CA 1.205 55.201 54.000 -0.007 0.000 0.855 124 D CB 0.544 41.333 40.800 -0.017 0.000 0.951 124 D HN 0.257 nan 8.370 nan 0.000 0.500 125 I N -0.127 120.420 120.570 -0.039 0.000 2.787 125 I HA 0.079 4.390 4.170 0.235 0.000 0.294 125 I C -1.598 174.465 176.117 -0.088 0.000 1.365 125 I CA -0.212 61.050 61.300 -0.063 0.000 1.029 125 I CB 2.500 40.445 38.000 -0.091 0.000 1.313 125 I HN -0.359 nan 8.210 nan 0.000 0.431 126 T N 7.630 122.137 114.554 -0.079 0.000 2.786 126 T HA 0.530 5.021 4.350 0.235 0.000 0.283 126 T C -0.576 174.034 174.700 -0.149 0.000 0.992 126 T CA -0.354 61.692 62.100 -0.090 0.000 0.954 126 T CB 1.076 69.947 68.868 0.004 0.000 0.934 126 T HN 0.310 nan 8.240 nan 0.000 0.440 127 L N 4.347 125.406 121.223 -0.273 0.000 2.259 127 L HA 0.454 4.935 4.340 0.235 0.000 0.288 127 L C -0.333 176.447 176.870 -0.150 0.000 1.051 127 L CA -0.887 53.792 54.840 -0.269 0.000 0.824 127 L CB 0.707 42.453 42.059 -0.523 0.000 1.206 127 L HN 0.370 nan 8.230 nan 0.000 0.429 128 L N 5.854 127.011 121.223 -0.109 0.000 2.261 128 L HA 0.338 4.819 4.340 0.235 0.000 0.289 128 L C -0.330 176.472 176.870 -0.114 0.000 1.059 128 L CA 0.077 54.836 54.840 -0.135 0.000 0.816 128 L CB 0.533 42.522 42.059 -0.118 0.000 1.191 128 L HN 0.424 nan 8.230 nan 0.000 0.431 129 L N 5.018 126.175 121.223 -0.109 0.000 2.334 129 L HA 0.264 4.745 4.340 0.235 0.000 0.286 129 L C -0.110 176.694 176.870 -0.110 0.000 1.108 129 L CA -0.336 54.469 54.840 -0.058 0.000 0.875 129 L CB 0.161 42.225 42.059 0.008 0.000 1.246 129 L HN 0.617 nan 8.230 nan 0.000 0.439 130 D N 4.062 124.411 120.400 -0.085 0.000 2.255 130 D HA 0.627 5.409 4.640 0.235 0.000 0.249 130 D C -0.710 175.563 176.300 -0.045 0.000 1.078 130 D CA -0.105 53.849 54.000 -0.076 0.000 0.896 130 D CB 1.479 42.245 40.800 -0.056 0.000 1.194 130 D HN 0.402 nan 8.370 nan 0.000 0.429 131 I N 2.432 122.979 120.570 -0.037 0.000 2.828 131 I HA 0.326 4.637 4.170 0.235 0.000 0.295 131 I C -2.729 173.380 176.117 -0.014 0.000 1.459 131 I CA -2.285 59.002 61.300 -0.021 0.000 1.015 131 I CB 2.457 40.446 38.000 -0.018 0.000 1.345 131 I HN 0.282 nan 8.210 nan 0.000 0.449 132 P HA 0.063 nan 4.420 nan 0.000 0.268 132 P C 0.806 178.107 177.300 0.002 0.000 1.205 132 P CA -0.103 62.995 63.100 -0.005 0.000 0.771 132 P CB 1.304 33.002 31.700 -0.003 0.000 0.858 133 V N 2.689 122.606 119.914 0.005 0.000 2.332 133 V HA -0.253 4.008 4.120 0.235 0.000 0.248 133 V C 2.360 178.469 176.094 0.023 0.000 1.055 133 V CA 2.540 64.850 62.300 0.017 0.000 1.038 133 V CB -1.200 30.634 31.823 0.018 0.000 0.651 133 V HN 0.674 nan 8.190 nan 0.000 0.450 134 D N 0.057 120.469 120.400 0.020 0.000 2.178 134 D HA -0.198 4.583 4.640 0.235 0.000 0.201 134 D C 1.994 178.303 176.300 0.015 0.000 0.980 134 D CA 1.508 55.522 54.000 0.023 0.000 0.842 134 D CB -0.256 40.557 40.800 0.021 0.000 0.948 134 D HN 0.484 nan 8.370 nan 0.000 0.472 135 I N 1.126 121.701 120.570 0.008 0.000 2.286 135 I HA -0.160 4.151 4.170 0.235 0.000 0.245 135 I C 2.850 178.966 176.117 -0.002 0.000 1.104 135 I CA 0.941 62.242 61.300 0.002 0.000 1.397 135 I CB -0.331 37.669 38.000 -0.001 0.000 1.072 135 I HN 0.016 nan 8.210 nan 0.000 0.417 136 A N 1.235 124.058 122.820 0.004 0.000 1.902 136 A HA -0.162 4.299 4.320 0.235 0.000 0.217 136 A C 2.289 179.872 177.584 -0.000 0.000 1.181 136 A CA 1.405 53.445 52.037 0.005 0.000 0.623 136 A CB -0.868 18.144 19.000 0.020 0.000 0.818 136 A HN 0.368 nan 8.150 nan 0.000 0.443 137 L N -1.104 120.125 121.223 0.010 0.000 2.083 137 L HA -0.176 4.305 4.340 0.235 0.000 0.209 137 L C 2.804 179.650 176.870 -0.040 0.000 1.083 137 L CA 1.544 56.385 54.840 0.002 0.000 0.752 137 L CB -0.481 41.602 42.059 0.040 0.000 0.899 137 L HN 0.439 nan 8.230 nan 0.000 0.433 138 R N 0.573 121.059 120.500 -0.023 0.000 2.073 138 R HA -0.161 4.320 4.340 0.235 0.000 0.234 138 R C 2.474 178.737 176.300 -0.061 0.000 1.134 138 R CA 1.551 57.631 56.100 -0.034 0.000 0.952 138 R CB -0.101 30.191 30.300 -0.014 0.000 0.850 138 R HN 0.312 nan 8.270 nan 0.000 0.433 139 R N 0.211 120.682 120.500 -0.048 0.000 2.096 139 R HA -0.099 4.382 4.340 0.235 0.000 0.235 139 R C 2.429 178.680 176.300 -0.083 0.000 1.127 139 R CA 1.350 57.418 56.100 -0.054 0.000 0.968 139 R CB -0.327 29.951 30.300 -0.036 0.000 0.861 139 R HN 0.279 nan 8.270 nan 0.000 0.440 140 L N 0.666 121.831 121.223 -0.097 0.000 2.093 140 L HA -0.144 4.338 4.340 0.235 0.000 0.208 140 L C 2.627 179.338 176.870 -0.264 0.000 1.085 140 L CA 1.231 55.989 54.840 -0.136 0.000 0.755 140 L CB -0.387 41.610 42.059 -0.104 0.000 0.904 140 L HN 0.159 nan 8.230 nan 0.000 0.435 141 K N 0.598 120.796 120.400 -0.338 0.000 2.097 141 K HA -0.177 4.284 4.320 0.235 0.000 0.206 141 K C 1.723 178.146 176.600 -0.295 0.000 1.049 141 K CA 1.270 57.237 56.287 -0.533 0.000 0.933 141 K CB 0.083 32.361 32.500 -0.371 0.000 0.717 141 K HN 0.367 nan 8.250 nan 0.000 0.442 142 E N 0.012 120.113 120.200 -0.165 0.000 2.472 142 E HA -0.150 4.341 4.350 0.235 0.000 0.200 142 E C 1.310 177.858 176.600 -0.087 0.000 1.046 142 E CA 0.610 56.953 56.400 -0.094 0.000 0.871 142 E CB 0.185 29.848 29.700 -0.063 0.000 0.806 142 E HN 0.208 nan 8.360 nan 0.000 0.533 143 K N 0.971 121.299 120.400 -0.119 0.000 2.358 143 K HA -0.024 4.437 4.320 0.235 0.000 0.200 143 K C -0.003 176.539 176.600 -0.096 0.000 1.030 143 K CA 0.595 56.830 56.287 -0.087 0.000 1.097 143 K CB 0.140 32.593 32.500 -0.079 0.000 0.862 143 K HN 0.093 nan 8.250 nan 0.000 0.534 144 N N 0.709 119.307 118.700 -0.169 0.000 2.747 144 N HA -0.196 4.685 4.740 0.235 0.000 0.249 144 N C -1.431 173.988 175.510 -0.153 0.000 1.107 144 N CA 0.989 53.941 53.050 -0.164 0.000 0.707 144 N CB -1.309 37.197 38.487 0.032 0.000 1.054 144 N HN 0.152 nan 8.380 nan 0.000 0.555 145 R N -0.151 120.164 120.500 -0.309 0.000 2.589 145 R HA 0.666 5.147 4.340 0.235 0.000 0.293 145 R C -0.924 175.181 176.300 -0.325 0.000 0.963 145 R CA -0.492 55.543 56.100 -0.107 0.000 0.905 145 R CB 0.539 30.819 30.300 -0.033 0.000 1.144 145 R HN 0.112 nan 8.270 nan 0.000 0.459 146 F N 0.622 120.597 119.950 0.041 0.000 2.520 146 F HA 0.422 5.091 4.527 0.237 0.000 0.322 146 F C 0.494 176.333 175.800 0.065 0.000 1.103 146 F CA -0.877 57.153 58.000 0.048 0.000 0.926 146 F CB 1.783 40.806 39.000 0.039 0.000 1.154 146 F HN 0.255 nan 8.300 nan 0.000 0.453 147 E N 0.698 121.034 120.200 0.228 0.000 2.281 147 E HA 0.197 4.688 4.350 0.235 0.000 0.262 147 E C -0.976 175.747 176.600 0.205 0.000 0.933 147 E CA -1.036 55.488 56.400 0.206 0.000 0.809 147 E CB 1.712 31.533 29.700 0.201 0.000 1.242 147 E HN 0.375 nan 8.360 nan 0.000 0.418 148 N N 2.063 120.893 118.700 0.216 0.000 2.399 148 N HA -0.044 4.837 4.740 0.235 0.000 0.259 148 N C 0.780 176.421 175.510 0.218 0.000 1.160 148 N CA 0.298 53.470 53.050 0.204 0.000 0.946 148 N CB 0.560 39.167 38.487 0.201 0.000 1.156 148 N HN 0.456 nan 8.380 nan 0.000 0.489 149 K N 3.202 123.696 120.400 0.156 0.000 2.032 149 K HA -0.204 4.257 4.320 0.235 0.000 0.209 149 K C 1.408 178.075 176.600 0.110 0.000 1.048 149 K CA 1.409 57.767 56.287 0.119 0.000 0.927 149 K CB 0.018 32.573 32.500 0.092 0.000 0.712 149 K HN 0.660 nan 8.250 nan 0.000 0.441 150 E N -0.345 119.928 120.200 0.122 0.000 2.085 150 E HA -0.231 4.260 4.350 0.235 0.000 0.194 150 E C 1.908 178.594 176.600 0.142 0.000 0.994 150 E CA 1.336 57.803 56.400 0.110 0.000 0.801 150 E CB -0.219 29.546 29.700 0.109 0.000 0.743 150 E HN 0.426 nan 8.360 nan 0.000 0.453 151 F N 1.022 120.997 119.950 0.041 0.000 2.102 151 F HA -0.159 4.506 4.527 0.230 0.000 0.298 151 F C 2.026 177.834 175.800 0.013 0.000 1.105 151 F CA 1.193 59.217 58.000 0.040 0.000 1.239 151 F CB -0.021 39.023 39.000 0.073 0.000 0.991 151 F HN -0.004 nan 8.300 nan 0.000 0.474 152 L N 0.131 121.338 121.223 -0.026 0.000 2.131 152 L HA -0.189 4.292 4.340 0.235 0.000 0.210 152 L C 2.447 179.218 176.870 -0.165 0.000 1.092 152 L CA 1.055 55.803 54.840 -0.153 0.000 0.759 152 L CB -0.752 41.325 42.059 0.030 0.000 0.903 152 L HN 0.190 nan 8.230 nan 0.000 0.435 153 E N 0.594 120.744 120.200 -0.083 0.000 2.077 153 E HA -0.222 4.269 4.350 0.235 0.000 0.193 153 E C 2.131 178.657 176.600 -0.124 0.000 0.989 153 E CA 1.230 57.587 56.400 -0.071 0.000 0.800 153 E CB -0.050 29.635 29.700 -0.024 0.000 0.746 153 E HN 0.508 nan 8.360 nan 0.000 0.452 154 K N 0.391 120.693 120.400 -0.164 0.000 2.025 154 K HA -0.079 4.382 4.320 0.235 0.000 0.207 154 K C 2.308 178.730 176.600 -0.297 0.000 1.049 154 K CA 1.078 57.257 56.287 -0.180 0.000 0.933 154 K CB -0.161 32.250 32.500 -0.148 0.000 0.714 154 K HN -0.076 nan 8.250 nan 0.000 0.438 155 V N 1.557 121.172 119.914 -0.499 0.000 2.287 155 V HA -0.271 3.990 4.120 0.235 0.000 0.248 155 V C 2.436 178.297 176.094 -0.389 0.000 1.053 155 V CA 1.788 63.702 62.300 -0.644 0.000 1.027 155 V CB -0.530 30.673 31.823 -1.034 0.000 0.646 155 V HN 0.335 nan 8.190 nan 0.000 0.447 156 R N 0.252 120.642 120.500 -0.182 0.000 2.083 156 R HA -0.217 4.264 4.340 0.235 0.000 0.237 156 R C 2.435 178.700 176.300 -0.059 0.000 1.137 156 R CA 1.980 58.080 56.100 0.000 0.000 0.951 156 R CB -0.239 30.047 30.300 -0.023 0.000 0.851 156 R HN 0.455 nan 8.270 nan 0.000 0.434 157 K N -0.763 119.549 120.400 -0.147 0.000 2.103 157 K HA -0.106 4.355 4.320 0.235 0.000 0.207 157 K C 2.035 178.425 176.600 -0.350 0.000 1.048 157 K CA 1.371 57.548 56.287 -0.184 0.000 0.930 157 K CB -0.318 32.087 32.500 -0.159 0.000 0.716 157 K HN 0.407 nan 8.250 nan 0.000 0.444 158 G N 0.709 109.188 108.800 -0.536 0.000 2.446 158 G HA2 -0.243 3.858 3.960 0.235 0.000 0.217 158 G HA3 -0.243 3.858 3.960 0.235 0.000 0.217 158 G C 1.236 175.724 174.900 -0.687 0.000 1.168 158 G CA 0.650 45.094 45.100 -1.095 0.000 0.771 158 G HN 0.132 nan 8.290 nan 0.000 0.551 159 F N 0.778 120.521 119.950 -0.346 0.000 2.126 159 F HA 0.037 4.683 4.527 0.199 0.000 0.299 159 F C 2.657 178.351 175.800 -0.178 0.000 1.096 159 F CA 0.828 58.709 58.000 -0.200 0.000 1.255 159 F CB -0.397 38.519 39.000 -0.139 0.000 0.997 159 F HN 0.028 nan 8.300 nan 0.000 0.479 160 L N -0.778 120.446 121.223 0.001 0.000 2.093 160 L HA -0.142 4.339 4.340 0.235 0.000 0.208 160 L C 2.447 179.268 176.870 -0.081 0.000 1.085 160 L CA 0.964 55.782 54.840 -0.037 0.000 0.755 160 L CB -0.595 41.434 42.059 -0.050 0.000 0.904 160 L HN 0.054 nan 8.230 nan 0.000 0.435 161 E N 0.469 120.560 120.200 -0.182 0.000 2.051 161 E HA -0.181 4.310 4.350 0.235 0.000 0.192 161 E C 2.364 178.915 176.600 -0.082 0.000 0.991 161 E CA 1.179 57.481 56.400 -0.164 0.000 0.799 161 E CB -0.236 29.279 29.700 -0.308 0.000 0.748 161 E HN 0.477 nan 8.360 nan 0.000 0.449 162 L N 0.576 121.744 121.223 -0.091 0.000 2.046 162 L HA -0.162 4.319 4.340 0.235 0.000 0.208 162 L C 2.579 179.463 176.870 0.023 0.000 1.077 162 L CA 1.160 56.006 54.840 0.009 0.000 0.747 162 L CB -0.581 41.504 42.059 0.043 0.000 0.896 162 L HN 0.056 nan 8.230 nan 0.000 0.432 163 A N 0.019 122.851 122.820 0.021 0.000 2.032 163 A HA -0.236 4.225 4.320 0.235 0.000 0.221 163 A C 2.288 179.875 177.584 0.005 0.000 1.165 163 A CA 1.711 53.759 52.037 0.018 0.000 0.645 163 A CB -0.392 18.614 19.000 0.010 0.000 0.807 163 A HN 0.382 nan 8.150 nan 0.000 0.453 164 K N -0.769 119.630 120.400 -0.001 0.000 2.217 164 K HA -0.130 4.332 4.320 0.235 0.000 0.202 164 K C 1.579 178.182 176.600 0.006 0.000 1.051 164 K CA 1.547 57.833 56.287 -0.002 0.000 0.952 164 K CB 0.018 32.514 32.500 -0.006 0.000 0.736 164 K HN 0.790 nan 8.250 nan 0.000 0.453 165 E N -0.351 119.857 120.200 0.013 0.000 2.508 165 E HA 0.112 4.603 4.350 0.235 0.000 0.217 165 E C 0.003 176.614 176.600 0.020 0.000 0.896 165 E CA -0.169 56.241 56.400 0.017 0.000 1.118 165 E CB 0.093 29.806 29.700 0.022 0.000 1.133 165 E HN -0.056 nan 8.360 nan 0.000 0.526 166 E N 1.858 122.073 120.200 0.025 0.000 2.373 166 E HA 0.098 4.589 4.350 0.235 0.000 0.267 166 E C -0.246 176.366 176.600 0.021 0.000 1.032 166 E CA 0.007 56.423 56.400 0.027 0.000 0.889 166 E CB 0.795 30.519 29.700 0.039 0.000 0.984 166 E HN 0.301 nan 8.360 nan 0.000 0.425 167 E N 1.710 121.922 120.200 0.020 0.000 2.408 167 E HA -0.015 4.476 4.350 0.235 0.000 0.259 167 E C 0.011 176.619 176.600 0.013 0.000 1.110 167 E CA -0.186 56.223 56.400 0.015 0.000 0.929 167 E CB 0.346 30.055 29.700 0.016 0.000 0.971 167 E HN 0.364 nan 8.360 nan 0.000 0.438 168 N N -0.050 118.652 118.700 0.004 0.000 2.701 168 N HA -0.189 4.692 4.740 0.235 0.000 0.252 168 N C -1.143 174.360 175.510 -0.012 0.000 1.002 168 N CA 0.504 53.551 53.050 -0.006 0.000 0.758 168 N CB -1.165 37.320 38.487 -0.003 0.000 0.937 168 N HN 0.082 nan 8.380 nan 0.000 0.538 169 V N 0.910 120.819 119.914 -0.009 0.000 2.370 169 V HA 0.359 4.620 4.120 0.235 0.000 0.283 169 V C 0.541 176.617 176.094 -0.030 0.000 1.023 169 V CA -0.745 61.546 62.300 -0.015 0.000 0.857 169 V CB 2.165 33.992 31.823 0.007 0.000 0.985 169 V HN -0.022 nan 8.190 nan 0.000 0.443 170 V N 5.847 125.730 119.914 -0.052 0.000 2.398 170 V HA 0.376 4.638 4.120 0.235 0.000 0.286 170 V C 0.016 176.075 176.094 -0.059 0.000 1.026 170 V CA -0.686 61.581 62.300 -0.056 0.000 0.868 170 V CB 1.892 33.671 31.823 -0.073 0.000 0.982 170 V HN 0.596 nan 8.190 nan 0.000 0.443 171 V N 6.353 126.240 119.914 -0.046 0.000 2.408 171 V HA 0.327 4.589 4.120 0.235 0.000 0.267 171 V C 0.122 176.190 176.094 -0.043 0.000 1.047 171 V CA -0.239 62.034 62.300 -0.046 0.000 0.937 171 V CB 0.913 32.714 31.823 -0.035 0.000 0.999 171 V HN 0.548 nan 8.190 nan 0.000 0.472 172 I N 3.857 124.401 120.570 -0.043 0.000 2.336 172 I HA 0.267 4.578 4.170 0.235 0.000 0.292 172 I C 0.276 176.379 176.117 -0.023 0.000 0.991 172 I CA -0.444 60.839 61.300 -0.029 0.000 1.227 172 I CB 1.511 39.505 38.000 -0.011 0.000 1.366 172 I HN 0.567 nan 8.210 nan 0.000 0.466 173 D N 5.873 126.262 120.400 -0.018 0.000 2.367 173 D HA 0.203 4.985 4.640 0.235 0.000 0.255 173 D C 0.804 177.100 176.300 -0.007 0.000 1.300 173 D CA -0.060 53.931 54.000 -0.015 0.000 0.959 173 D CB 0.945 41.737 40.800 -0.014 0.000 1.064 173 D HN 0.622 nan 8.370 nan 0.000 0.509 174 A N 2.911 125.726 122.820 -0.008 0.000 2.259 174 A HA -0.003 4.458 4.320 0.235 0.000 0.208 174 A C 1.866 179.449 177.584 -0.001 0.000 1.201 174 A CA 0.500 52.538 52.037 0.002 0.000 0.824 174 A CB -0.325 18.675 19.000 -0.000 0.000 0.838 174 A HN 0.517 nan 8.150 nan 0.000 0.485 175 S N -0.789 114.908 115.700 -0.005 0.000 2.561 175 S HA 0.237 4.848 4.470 0.235 0.000 0.225 175 S C 1.145 175.744 174.600 -0.002 0.000 0.977 175 S CA 0.338 58.535 58.200 -0.005 0.000 0.926 175 S CB -0.387 62.809 63.200 -0.006 0.000 0.769 175 S HN 0.569 nan 8.310 nan 0.000 0.533 176 G N 0.829 109.629 108.800 0.001 0.000 2.535 176 G HA2 0.459 4.560 3.960 0.235 0.000 0.282 176 G HA3 0.459 4.560 3.960 0.235 0.000 0.282 176 G C -0.248 174.656 174.900 0.006 0.000 1.350 176 G CA -0.629 44.473 45.100 0.004 0.000 1.039 176 G HN 0.239 nan 8.290 nan 0.000 0.509 177 E N -0.575 119.629 120.200 0.008 0.000 2.342 177 E HA 0.073 4.564 4.350 0.235 0.000 0.257 177 E C 1.239 177.848 176.600 0.016 0.000 1.150 177 E CA -0.376 56.028 56.400 0.007 0.000 0.926 177 E CB 1.313 31.017 29.700 0.006 0.000 1.074 177 E HN 0.719 nan 8.360 nan 0.000 0.449 178 E N 0.807 121.012 120.200 0.009 0.000 2.049 178 E HA -0.248 4.243 4.350 0.235 0.000 0.198 178 E C 1.169 177.799 176.600 0.051 0.000 1.007 178 E CA 1.463 57.870 56.400 0.012 0.000 0.809 178 E CB 0.261 29.950 29.700 -0.019 0.000 0.749 178 E HN 0.314 nan 8.360 nan 0.000 0.450 179 E N 0.288 120.518 120.200 0.050 0.000 2.152 179 E HA -0.192 4.299 4.350 0.235 0.000 0.192 179 E C 1.948 178.605 176.600 0.094 0.000 0.983 179 E CA 1.385 57.840 56.400 0.091 0.000 0.818 179 E CB -0.291 29.446 29.700 0.063 0.000 0.758 179 E HN 0.645 nan 8.360 nan 0.000 0.467 180 E N 0.827 121.059 120.200 0.054 0.000 2.208 180 E HA -0.064 4.427 4.350 0.235 0.000 0.193 180 E C 2.017 178.638 176.600 0.035 0.000 0.988 180 E CA 0.821 57.240 56.400 0.032 0.000 0.828 180 E CB -0.169 29.541 29.700 0.016 0.000 0.763 180 E HN -0.017 nan 8.360 nan 0.000 0.478 181 V N 0.714 120.665 119.914 0.061 0.000 2.379 181 V HA -0.176 4.085 4.120 0.235 0.000 0.245 181 V C 2.030 178.192 176.094 0.113 0.000 1.044 181 V CA 1.548 63.889 62.300 0.069 0.000 1.036 181 V CB -0.641 31.225 31.823 0.072 0.000 0.664 181 V HN 0.268 nan 8.190 nan 0.000 0.453 182 F N 1.424 121.359 119.950 -0.024 0.000 2.216 182 F HA -0.136 4.527 4.527 0.227 0.000 0.300 182 F C 2.358 178.115 175.800 -0.072 0.000 1.085 182 F CA 1.933 59.909 58.000 -0.040 0.000 1.326 182 F CB -0.322 38.642 39.000 -0.059 0.000 1.027 182 F HN 0.049 nan 8.300 nan 0.000 0.497 183 K N 0.011 120.349 120.400 -0.104 0.000 2.097 183 K HA -0.235 4.226 4.320 0.235 0.000 0.206 183 K C 2.045 178.524 176.600 -0.200 0.000 1.049 183 K CA 1.745 57.912 56.287 -0.199 0.000 0.933 183 K CB -0.189 32.265 32.500 -0.077 0.000 0.717 183 K HN 0.130 nan 8.250 nan 0.000 0.442 184 E N 0.825 120.955 120.200 -0.117 0.000 2.106 184 E HA -0.092 4.399 4.350 0.235 0.000 0.192 184 E C 1.780 178.303 176.600 -0.128 0.000 0.984 184 E CA 1.082 57.425 56.400 -0.095 0.000 0.806 184 E CB -0.043 29.630 29.700 -0.045 0.000 0.750 184 E HN 0.351 nan 8.360 nan 0.000 0.458 185 I N 0.039 120.524 120.570 -0.143 0.000 2.226 185 I HA -0.274 4.037 4.170 0.235 0.000 0.245 185 I C 2.122 178.083 176.117 -0.261 0.000 1.100 185 I CA 0.843 62.056 61.300 -0.146 0.000 1.374 185 I CB -0.214 37.783 38.000 -0.005 0.000 1.057 185 I HN 0.134 nan 8.210 nan 0.000 0.413 186 L N 0.044 120.993 121.223 -0.457 0.000 2.083 186 L HA -0.198 4.283 4.340 0.235 0.000 0.209 186 L C 2.794 179.519 176.870 -0.242 0.000 1.083 186 L CA 1.070 55.640 54.840 -0.451 0.000 0.752 186 L CB -0.591 41.072 42.059 -0.661 0.000 0.899 186 L HN 0.240 nan 8.230 nan 0.000 0.433 187 R N 0.094 120.476 120.500 -0.196 0.000 2.075 187 R HA -0.051 4.430 4.340 0.235 0.000 0.232 187 R C 2.315 178.553 176.300 -0.103 0.000 1.126 187 R CA 1.400 57.426 56.100 -0.122 0.000 0.963 187 R CB -0.909 29.331 30.300 -0.099 0.000 0.858 187 R HN 0.326 nan 8.270 nan 0.000 0.435 188 A N 1.057 123.809 122.820 -0.114 0.000 1.933 188 A HA -0.091 4.370 4.320 0.235 0.000 0.218 188 A C 2.340 179.864 177.584 -0.099 0.000 1.175 188 A CA 1.054 53.032 52.037 -0.099 0.000 0.628 188 A CB -0.512 18.424 19.000 -0.107 0.000 0.814 188 A HN 0.197 nan 8.150 nan 0.000 0.444 189 L N 0.306 121.459 121.223 -0.117 0.000 2.156 189 L HA -0.134 4.347 4.340 0.235 0.000 0.208 189 L C 2.943 179.772 176.870 -0.069 0.000 1.095 189 L CA 1.260 56.040 54.840 -0.101 0.000 0.770 189 L CB -0.312 41.679 42.059 -0.112 0.000 0.914 189 L HN 0.639 nan 8.230 nan 0.000 0.439 190 S N -0.312 115.350 115.700 -0.063 0.000 2.440 190 S HA -0.164 4.447 4.470 0.235 0.000 0.240 190 S C 1.902 176.486 174.600 -0.027 0.000 1.014 190 S CA 1.169 59.349 58.200 -0.034 0.000 0.980 190 S CB -0.850 62.330 63.200 -0.034 0.000 0.775 190 S HN 0.458 nan 8.310 nan 0.000 0.499 191 G N 0.402 109.180 108.800 -0.037 0.000 2.679 191 G HA2 0.176 4.277 3.960 0.235 0.000 0.212 191 G HA3 0.176 4.277 3.960 0.235 0.000 0.212 191 G C 1.198 176.083 174.900 -0.025 0.000 1.137 191 G CA 0.805 45.888 45.100 -0.029 0.000 0.787 191 G HN 1.175 nan 8.290 nan 0.000 0.534 192 V N -4.102 115.794 119.914 -0.029 0.000 3.359 192 V HA 0.496 4.757 4.120 0.235 0.000 0.270 192 V C -0.081 176.001 176.094 -0.020 0.000 1.583 192 V CA -0.284 62.001 62.300 -0.025 0.000 1.019 192 V CB 0.560 32.362 31.823 -0.034 0.000 0.831 192 V HN 0.096 nan 8.190 nan 0.000 0.426 193 L N 3.691 124.899 121.223 -0.024 0.000 2.406 193 L HA 0.672 5.154 4.340 0.235 0.000 0.270 193 L C -0.526 176.357 176.870 0.021 0.000 0.982 193 L CA -0.437 54.393 54.840 -0.017 0.000 0.843 193 L CB 1.791 43.803 42.059 -0.078 0.000 1.225 193 L HN 0.602 nan 8.230 nan 0.000 0.412 194 R N 4.415 124.952 120.500 0.062 0.000 3.701 194 R HA 0.305 4.786 4.340 0.235 0.000 0.210 194 R C 0.089 176.480 176.300 0.151 0.000 1.598 194 R CA -0.396 55.752 56.100 0.080 0.000 1.427 194 R CB -0.553 29.782 30.300 0.058 0.000 1.339 194 R HN 0.341 nan 8.270 nan 0.000 0.720 195 V N 0.000 120.018 119.914 0.174 0.000 2.409 195 V HA 0.000 4.261 4.120 0.235 0.000 0.244 195 V CA 0.000 62.465 62.300 0.275 0.000 1.235 195 V CB 0.000 31.984 31.823 0.268 0.000 1.184 195 V HN 0.000 nan 8.190 nan 0.000 0.556