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 1fdl_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TLTVSSASTT PPSVFPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSP RPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRDC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.913 176.000 -0.146 0.000 1.003 1 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 2 V N 3.218 122.959 119.914 -0.288 0.000 2.461 2 V HA 0.401 4.527 4.120 0.011 0.000 0.275 2 V C -0.092 175.865 176.094 -0.228 0.000 1.047 2 V CA 0.078 62.166 62.300 -0.353 0.000 0.955 2 V CB 1.352 32.635 31.823 -0.901 0.000 0.988 2 V HN 0.740 nan 8.190 nan 0.000 0.471 3 Q N 4.146 123.883 119.800 -0.106 0.000 2.323 3 Q HA 0.687 5.033 4.340 0.011 0.000 0.271 3 Q C -1.749 174.240 176.000 -0.017 0.000 1.048 3 Q CA -0.659 55.119 55.803 -0.043 0.000 0.792 3 Q CB 2.468 31.172 28.738 -0.057 0.000 1.280 3 Q HN 0.590 nan 8.270 nan 0.000 0.441 4 L N 2.568 123.809 121.223 0.031 0.000 2.372 4 L HA 0.518 4.865 4.340 0.011 0.000 0.274 4 L C -0.803 176.083 176.870 0.026 0.000 0.988 4 L CA -0.247 54.604 54.840 0.019 0.000 0.833 4 L CB 1.708 43.797 42.059 0.049 0.000 1.236 4 L HN 0.306 nan 8.230 nan 0.000 0.410 5 K N 3.717 124.116 120.400 -0.001 0.000 2.413 5 K HA 0.448 4.775 4.320 0.011 0.000 0.257 5 K C -0.977 175.642 176.600 0.033 0.000 0.946 5 K CA -0.603 55.699 56.287 0.025 0.000 0.823 5 K CB 1.529 34.036 32.500 0.012 0.000 1.109 5 K HN 0.605 nan 8.250 nan 0.000 0.427 6 E N 2.064 122.308 120.200 0.074 0.000 2.214 6 E HA 0.343 4.700 4.350 0.011 0.000 0.274 6 E C -1.142 175.523 176.600 0.109 0.000 0.977 6 E CA -0.842 55.632 56.400 0.123 0.000 0.827 6 E CB 1.724 31.545 29.700 0.201 0.000 1.130 6 E HN 0.363 nan 8.360 nan 0.000 0.394 7 S N 0.992 116.762 115.700 0.116 0.000 2.779 7 S HA 0.663 5.139 4.470 0.011 0.000 0.293 7 S C -0.117 174.527 174.600 0.072 0.000 1.150 7 S CA -0.642 57.606 58.200 0.079 0.000 1.057 7 S CB 1.554 64.794 63.200 0.067 0.000 1.021 7 S HN 0.758 nan 8.310 nan 0.000 0.485 8 G N 2.035 110.862 108.800 0.045 0.000 3.075 8 G HA2 0.756 4.722 3.960 0.011 0.000 0.253 8 G HA3 0.756 4.722 3.960 0.011 0.000 0.253 8 G C -2.096 172.802 174.900 -0.004 0.000 1.353 8 G CA -1.300 43.804 45.100 0.006 0.000 1.051 8 G HN 0.503 nan 8.290 nan 0.000 0.553 9 P HA 0.197 nan 4.420 nan 0.000 0.268 9 P C 1.212 178.508 177.300 -0.007 0.000 1.329 9 P CA 1.051 64.142 63.100 -0.015 0.000 0.899 9 P CB 0.786 32.470 31.700 -0.027 0.000 1.378 10 G N 0.958 109.755 108.800 -0.004 0.000 4.236 10 G HA2 -0.313 3.654 3.960 0.011 0.000 0.222 10 G HA3 -0.313 3.654 3.960 0.011 0.000 0.222 10 G C -0.329 174.587 174.900 0.027 0.000 1.354 10 G CA 0.450 45.555 45.100 0.008 0.000 0.966 10 G HN 0.600 nan 8.290 nan 0.000 0.624 11 L N -0.171 121.075 121.223 0.039 0.000 2.370 11 L HA 0.942 5.288 4.340 0.011 0.000 0.266 11 L C -0.533 176.370 176.870 0.056 0.000 1.002 11 L CA -0.809 54.081 54.840 0.084 0.000 0.818 11 L CB 2.349 44.494 42.059 0.144 0.000 1.325 11 L HN 0.868 nan 8.230 nan 0.000 0.418 12 V N 3.000 122.946 119.914 0.053 0.000 3.120 12 V HA 0.862 4.989 4.120 0.011 0.000 0.303 12 V C -0.612 175.490 176.094 0.014 0.000 1.238 12 V CA -0.114 62.194 62.300 0.014 0.000 1.008 12 V CB 2.302 34.110 31.823 -0.026 0.000 1.064 12 V HN 1.139 nan 8.190 nan 0.000 0.434 13 A N 5.780 128.596 122.820 -0.007 0.000 2.340 13 A HA 0.838 5.165 4.320 0.011 0.000 0.268 13 A C -2.642 174.923 177.584 -0.032 0.000 1.100 13 A CA -1.400 50.626 52.037 -0.019 0.000 0.803 13 A CB 0.355 19.340 19.000 -0.024 0.000 1.043 13 A HN 0.646 nan 8.150 nan 0.000 0.488 14 P HA 0.155 nan 4.420 nan 0.000 0.268 14 P C 0.502 177.770 177.300 -0.052 0.000 1.208 14 P CA 0.779 63.857 63.100 -0.037 0.000 0.777 14 P CB 0.660 32.354 31.700 -0.010 0.000 0.875 15 S N -1.916 113.730 115.700 -0.089 0.000 3.146 15 S HA -0.200 4.276 4.470 0.011 0.000 0.285 15 S C 0.646 175.194 174.600 -0.087 0.000 1.293 15 S CA 1.156 59.298 58.200 -0.097 0.000 1.137 15 S CB -1.254 61.918 63.200 -0.046 0.000 1.357 15 S HN 0.569 nan 8.310 nan 0.000 0.678 16 Q N 0.501 120.251 119.800 -0.083 0.000 2.298 16 Q HA 0.743 5.089 4.340 0.011 0.000 0.181 16 Q C 0.256 176.200 176.000 -0.094 0.000 1.004 16 Q CA -0.293 55.465 55.803 -0.075 0.000 1.050 16 Q CB 0.669 29.372 28.738 -0.058 0.000 1.254 16 Q HN 0.275 nan 8.270 nan 0.000 0.531 17 S N -0.062 115.585 115.700 -0.088 0.000 2.568 17 S HA 0.667 5.143 4.470 0.011 0.000 0.302 17 S C -1.361 173.173 174.600 -0.109 0.000 1.082 17 S CA -0.632 57.506 58.200 -0.103 0.000 1.009 17 S CB 1.088 64.232 63.200 -0.094 0.000 1.069 17 S HN 0.392 nan 8.310 nan 0.000 0.500 18 L N 2.501 123.642 121.223 -0.136 0.000 2.319 18 L HA 0.703 5.050 4.340 0.011 0.000 0.281 18 L C -0.422 176.350 176.870 -0.164 0.000 1.005 18 L CA 0.040 54.784 54.840 -0.159 0.000 0.828 18 L CB 1.520 43.449 42.059 -0.217 0.000 1.227 18 L HN 0.551 nan 8.230 nan 0.000 0.415 19 S N 5.923 121.546 115.700 -0.127 0.000 2.449 19 S HA 0.702 5.178 4.470 0.011 0.000 0.310 19 S C -0.526 174.024 174.600 -0.084 0.000 1.096 19 S CA -0.593 57.543 58.200 -0.107 0.000 1.095 19 S CB 0.411 63.570 63.200 -0.069 0.000 1.007 19 S HN 0.588 nan 8.310 nan 0.000 0.474 20 I N 4.297 124.799 120.570 -0.112 0.000 2.354 20 I HA 0.300 4.477 4.170 0.011 0.000 0.292 20 I C 0.320 176.518 176.117 0.136 0.000 0.989 20 I CA -0.475 60.804 61.300 -0.035 0.000 1.188 20 I CB 2.126 40.039 38.000 -0.146 0.000 1.342 20 I HN 0.484 nan 8.210 nan 0.000 0.457 21 T N 4.362 119.045 114.554 0.215 0.000 2.922 21 T HA 0.249 4.606 4.350 0.011 0.000 0.285 21 T C -0.629 174.201 174.700 0.217 0.000 1.005 21 T CA -0.393 61.846 62.100 0.231 0.000 1.061 21 T CB 1.391 70.391 68.868 0.221 0.000 1.007 21 T HN 0.691 nan 8.240 nan 0.000 0.502 22 c N 3.557 122.218 118.600 0.100 0.000 2.407 22 c HA 0.588 5.164 4.570 0.011 0.000 0.328 22 c C 0.069 174.096 174.090 -0.105 0.000 1.137 22 c CA -0.471 55.868 56.329 0.017 0.000 1.390 22 c CB -0.985 41.459 42.510 -0.110 0.000 1.989 22 c HN 0.913 nan 8.230 nan 0.000 0.432 23 T N 5.309 119.811 114.554 -0.086 0.000 2.845 23 T HA 0.576 4.933 4.350 0.011 0.000 0.288 23 T C 0.177 174.788 174.700 -0.149 0.000 0.980 23 T CA -0.334 61.690 62.100 -0.125 0.000 1.071 23 T CB 1.268 70.087 68.868 -0.082 0.000 0.941 23 T HN 1.113 nan 8.240 nan 0.000 0.487 24 V N -0.128 119.647 119.914 -0.232 0.000 2.864 24 V HA 0.961 5.088 4.120 0.011 0.000 0.314 24 V C -0.294 175.549 176.094 -0.418 0.000 1.073 24 V CA -0.778 61.309 62.300 -0.355 0.000 0.956 24 V CB 2.064 33.505 31.823 -0.636 0.000 1.023 24 V HN 0.811 nan 8.190 nan 0.000 0.435 25 S N 0.940 116.382 115.700 -0.430 0.000 2.546 25 S HA 0.769 5.245 4.470 0.011 0.000 0.272 25 S C 0.451 174.854 174.600 -0.329 0.000 1.140 25 S CA 0.646 58.641 58.200 -0.342 0.000 0.920 25 S CB 1.297 64.384 63.200 -0.190 0.000 1.083 25 S HN 2.632 nan 8.310 nan 0.000 0.476 26 G N 2.367 110.999 108.800 -0.279 0.000 2.231 26 G HA2 -0.097 3.870 3.960 0.011 0.000 0.206 26 G HA3 -0.097 3.870 3.960 0.011 0.000 0.206 26 G C -0.253 174.622 174.900 -0.041 0.000 0.996 26 G CA 0.279 45.293 45.100 -0.143 0.000 0.645 26 G HN 1.485 nan 8.290 nan 0.000 0.498 27 F N -0.161 119.689 119.950 -0.168 0.000 2.645 27 F HA 0.874 5.407 4.527 0.011 0.000 0.310 27 F C -0.199 175.583 175.800 -0.031 0.000 1.102 27 F CA -1.088 56.831 58.000 -0.135 0.000 0.952 27 F CB 1.282 40.068 39.000 -0.357 0.000 1.326 27 F HN 0.157 nan 8.300 nan 0.000 0.456 28 S N 1.361 117.213 115.700 0.253 0.000 2.562 28 S HA 0.421 4.897 4.470 0.011 0.000 0.275 28 S C 0.850 175.634 174.600 0.307 0.000 1.281 28 S CA -0.750 57.543 58.200 0.155 0.000 1.045 28 S CB 0.776 64.055 63.200 0.131 0.000 0.962 28 S HN 0.815 nan 8.310 nan 0.000 0.503 29 L N 3.530 124.847 121.223 0.157 0.000 2.275 29 L HA -0.075 4.272 4.340 0.011 0.000 0.215 29 L C 2.698 179.677 176.870 0.183 0.000 1.119 29 L CA 1.505 56.467 54.840 0.202 0.000 0.790 29 L CB -0.940 41.169 42.059 0.084 0.000 0.919 29 L HN 0.885 nan 8.230 nan 0.000 0.443 30 T N -3.801 110.835 114.554 0.135 0.000 2.833 30 T HA -0.121 4.235 4.350 0.011 0.000 0.269 30 T C 1.646 176.385 174.700 0.066 0.000 1.054 30 T CA 1.229 63.384 62.100 0.092 0.000 1.135 30 T CB -0.476 68.433 68.868 0.067 0.000 0.869 30 T HN 0.400 nan 8.240 nan 0.000 0.466 31 G N -0.893 107.957 108.800 0.083 0.000 3.126 31 G HA2 0.432 4.398 3.960 0.011 0.000 0.224 31 G HA3 0.432 4.398 3.960 0.011 0.000 0.224 31 G C -0.387 174.191 174.900 -0.538 0.000 1.142 31 G CA -0.406 44.593 45.100 -0.169 0.000 0.759 31 G HN 0.531 nan 8.290 nan 0.000 0.550 32 Y N -1.071 119.252 120.300 0.038 0.000 2.534 32 Y HA 0.575 5.131 4.550 0.010 0.000 0.345 32 Y C 0.569 176.438 175.900 -0.051 0.000 1.031 32 Y CA -1.221 56.838 58.100 -0.069 0.000 1.022 32 Y CB 1.496 39.795 38.460 -0.269 0.000 1.292 32 Y HN 0.081 nan 8.280 nan 0.000 0.459 33 G N 0.736 109.533 108.800 -0.005 0.000 2.476 33 G HA2 0.531 4.497 3.960 0.011 0.000 0.286 33 G HA3 0.531 4.497 3.960 0.011 0.000 0.286 33 G C -1.351 173.457 174.900 -0.154 0.000 1.177 33 G CA -0.543 44.490 45.100 -0.112 0.000 0.870 33 G HN 0.408 nan 8.290 nan 0.000 0.528 34 V N 2.029 121.845 119.914 -0.163 0.000 2.448 34 V HA 0.292 4.419 4.120 0.011 0.000 0.295 34 V C 0.157 176.067 176.094 -0.307 0.000 1.025 34 V CA -1.009 61.153 62.300 -0.229 0.000 0.859 34 V CB 1.248 32.962 31.823 -0.181 0.000 0.988 34 V HN 0.748 nan 8.190 nan 0.000 0.431 35 N N 2.464 120.946 118.700 -0.363 0.000 2.458 35 N HA 0.481 5.228 4.740 0.011 0.000 0.271 35 N C -1.439 173.786 175.510 -0.475 0.000 1.210 35 N CA -0.512 52.353 53.050 -0.308 0.000 0.978 35 N CB 1.611 39.992 38.487 -0.177 0.000 1.206 35 N HN 0.555 nan 8.380 nan 0.000 0.536 36 W N 0.658 121.813 121.300 -0.241 0.000 2.619 36 W HA 0.482 5.148 4.660 0.009 0.000 0.327 36 W C -0.790 175.630 176.519 -0.164 0.000 1.027 36 W CA -0.483 56.783 57.345 -0.130 0.000 1.233 36 W CB 1.293 30.694 29.460 -0.099 0.000 1.370 36 W HN 0.018 nan 8.180 nan 0.000 0.453 37 V N 3.734 123.792 119.914 0.239 0.000 3.074 37 V HA 0.727 4.853 4.120 0.011 0.000 0.314 37 V C -0.351 175.919 176.094 0.293 0.000 1.117 37 V CA -1.337 61.109 62.300 0.243 0.000 1.014 37 V CB 2.294 34.311 31.823 0.323 0.000 1.057 37 V HN 0.563 nan 8.190 nan 0.000 0.438 38 R N 1.621 122.227 120.500 0.175 0.000 2.680 38 R HA 0.707 5.053 4.340 0.011 0.000 0.269 38 R C -1.544 174.776 176.300 0.032 0.000 1.026 38 R CA -0.905 55.166 56.100 -0.048 0.000 0.889 38 R CB 2.108 32.081 30.300 -0.546 0.000 1.241 38 R HN 0.628 nan 8.270 nan 0.000 0.463 39 Q N 2.195 121.984 119.800 -0.018 0.000 2.303 39 Q HA 0.430 4.776 4.340 0.011 0.000 0.267 39 Q C -2.557 173.434 176.000 -0.015 0.000 1.011 39 Q CA -2.196 53.635 55.803 0.047 0.000 0.740 39 Q CB 2.574 31.406 28.738 0.157 0.000 1.250 39 Q HN 0.438 nan 8.270 nan 0.000 0.458 40 P HA 0.083 nan 4.420 nan 0.000 0.269 40 P C -2.578 174.742 177.300 0.034 0.000 1.209 40 P CA -0.980 62.130 63.100 0.017 0.000 0.776 40 P CB 0.131 31.850 31.700 0.033 0.000 0.876 41 P HA -0.048 nan 4.420 nan 0.000 0.260 41 P C 0.714 178.043 177.300 0.048 0.000 1.207 41 P CA 1.067 64.196 63.100 0.048 0.000 0.780 41 P CB -0.220 31.518 31.700 0.063 0.000 0.789 42 G N 2.191 111.016 108.800 0.042 0.000 2.160 42 G HA2 -0.256 3.710 3.960 0.011 0.000 0.244 42 G HA3 -0.256 3.710 3.960 0.011 0.000 0.244 42 G C 0.009 174.933 174.900 0.039 0.000 1.022 42 G CA 0.195 45.319 45.100 0.040 0.000 0.741 42 G HN 0.589 nan 8.290 nan 0.000 0.508 43 K N -0.897 119.528 120.400 0.041 0.000 2.395 43 K HA 0.678 5.004 4.320 0.011 0.000 0.245 43 K C 1.176 177.804 176.600 0.047 0.000 1.017 43 K CA -0.228 56.084 56.287 0.042 0.000 0.852 43 K CB 1.336 33.863 32.500 0.044 0.000 1.311 43 K HN 0.334 nan 8.250 nan 0.000 0.452 44 G N 0.512 109.342 108.800 0.050 0.000 2.631 44 G HA2 0.215 4.181 3.960 0.011 0.000 0.271 44 G HA3 0.215 4.181 3.960 0.011 0.000 0.271 44 G C -0.425 174.523 174.900 0.080 0.000 1.302 44 G CA -0.512 44.622 45.100 0.057 0.000 1.002 44 G HN 0.378 nan 8.290 nan 0.000 0.519 45 L N -0.420 120.861 121.223 0.097 0.000 2.418 45 L HA 0.470 4.816 4.340 0.011 0.000 0.265 45 L C 0.378 177.342 176.870 0.156 0.000 1.143 45 L CA -0.296 54.631 54.840 0.146 0.000 0.809 45 L CB 1.359 43.520 42.059 0.170 0.000 1.124 45 L HN 0.750 nan 8.230 nan 0.000 0.456 46 E N 1.438 121.742 120.200 0.174 0.000 2.275 46 E HA 0.181 4.537 4.350 0.011 0.000 0.270 46 E C -1.770 174.966 176.600 0.227 0.000 0.882 46 E CA -0.815 55.694 56.400 0.182 0.000 0.758 46 E CB 1.302 31.075 29.700 0.121 0.000 1.195 46 E HN 0.459 nan 8.360 nan 0.000 0.419 47 W N 6.379 127.739 121.300 0.100 0.000 2.287 47 W HA 0.311 4.977 4.660 0.010 0.000 0.313 47 W C -0.446 176.149 176.519 0.127 0.000 1.267 47 W CA -0.351 57.054 57.345 0.101 0.000 1.201 47 W CB 0.830 30.330 29.460 0.067 0.000 1.196 47 W HN 0.725 nan 8.180 nan 0.000 0.536 48 L N 4.714 125.651 121.223 -0.477 0.000 2.349 48 L HA 0.543 4.890 4.340 0.011 0.000 0.200 48 L C 1.253 177.718 176.870 -0.675 0.000 1.064 48 L CA 0.642 55.286 54.840 -0.326 0.000 0.821 48 L CB -0.519 41.492 42.059 -0.080 0.000 1.027 48 L HN 0.621 nan 8.230 nan 0.000 0.476 49 G N -0.228 107.896 108.800 -1.126 0.000 2.340 49 G HA2 0.510 4.477 3.960 0.011 0.000 0.299 49 G HA3 0.510 4.477 3.960 0.011 0.000 0.299 49 G C -1.611 172.898 174.900 -0.651 0.000 1.291 49 G CA -0.333 44.133 45.100 -1.057 0.000 0.841 49 G HN -0.007 nan 8.290 nan 0.000 0.500 50 M N -1.211 118.203 119.600 -0.310 0.000 2.682 50 M HA 0.809 5.295 4.480 0.011 0.000 0.272 50 M C -1.957 174.237 176.300 -0.177 0.000 1.232 50 M CA -0.997 54.200 55.300 -0.172 0.000 0.849 50 M CB 2.557 35.056 32.600 -0.168 0.000 1.695 50 M HN 0.716 nan 8.290 nan 0.000 0.481 51 I N 1.918 122.403 120.570 -0.142 0.000 2.439 51 I HA 0.540 4.717 4.170 0.011 0.000 0.285 51 I C -1.383 174.696 176.117 -0.065 0.000 1.021 51 I CA -0.296 60.983 61.300 -0.036 0.000 1.091 51 I CB 1.209 39.247 38.000 0.064 0.000 1.242 51 I HN 0.869 nan 8.210 nan 0.000 0.439 52 W N 4.917 126.228 121.300 0.019 0.000 1.975 52 W HA 0.317 4.982 4.660 0.008 0.000 0.359 52 W C 1.747 178.271 176.519 0.009 0.000 1.363 52 W CA 0.534 57.881 57.345 0.003 0.000 1.376 52 W CB 0.229 29.688 29.460 -0.001 0.000 1.231 52 W HN 0.632 nan 8.180 nan 0.000 0.641 53 G N 0.357 109.319 108.800 0.269 0.000 2.422 53 G HA2 -0.309 3.658 3.960 0.011 0.000 0.218 53 G HA3 -0.309 3.658 3.960 0.011 0.000 0.218 53 G C 0.906 175.884 174.900 0.130 0.000 1.146 53 G CA 1.301 46.489 45.100 0.147 0.000 0.769 53 G HN 0.617 nan 8.290 nan 0.000 0.547 54 D N -0.576 119.907 120.400 0.139 0.000 2.338 54 D HA 0.250 4.896 4.640 0.011 0.000 0.239 54 D C 1.690 178.056 176.300 0.109 0.000 1.095 54 D CA 0.636 54.690 54.000 0.090 0.000 0.888 54 D CB -0.553 40.268 40.800 0.036 0.000 0.899 54 D HN 0.491 nan 8.370 nan 0.000 0.525 55 G N -0.206 108.686 108.800 0.153 0.000 2.199 55 G HA2 -0.312 3.654 3.960 0.011 0.000 0.254 55 G HA3 -0.312 3.654 3.960 0.011 0.000 0.254 55 G C -0.009 174.991 174.900 0.166 0.000 0.982 55 G CA -0.053 45.133 45.100 0.144 0.000 0.632 55 G HN 0.531 nan 8.290 nan 0.000 0.529 56 N N 1.281 120.105 118.700 0.206 0.000 2.508 56 N HA 0.487 5.233 4.740 0.011 0.000 0.264 56 N C 0.258 175.959 175.510 0.320 0.000 1.216 56 N CA 0.797 53.975 53.050 0.214 0.000 0.943 56 N CB 0.661 39.226 38.487 0.131 0.000 1.113 56 N HN 0.437 nan 8.380 nan 0.000 0.447 57 T N -1.748 112.923 114.554 0.196 0.000 2.887 57 T HA 0.445 4.801 4.350 0.011 0.000 0.288 57 T C -1.163 173.496 174.700 -0.068 0.000 1.021 57 T CA -1.026 61.089 62.100 0.024 0.000 1.000 57 T CB 2.121 70.953 68.868 -0.060 0.000 1.034 57 T HN 0.216 nan 8.240 nan 0.000 0.467 58 D N 0.381 120.661 120.400 -0.201 0.000 2.490 58 D HA 0.575 5.221 4.640 0.011 0.000 0.232 58 D C -1.191 174.885 176.300 -0.373 0.000 1.053 58 D CA -0.200 53.762 54.000 -0.063 0.000 0.914 58 D CB 2.164 43.154 40.800 0.316 0.000 1.431 58 D HN 0.590 nan 8.370 nan 0.000 0.483 59 Y N -0.360 120.085 120.300 0.241 0.000 2.615 59 Y HA 0.200 4.755 4.550 0.008 0.000 0.341 59 Y C 0.479 176.521 175.900 0.237 0.000 1.089 59 Y CA -1.137 57.015 58.100 0.087 0.000 1.049 59 Y CB 1.056 39.547 38.460 0.052 0.000 1.296 59 Y HN 0.160 nan 8.280 nan 0.000 0.470 60 N N 0.712 119.598 118.700 0.309 0.000 2.454 60 N HA -0.025 4.722 4.740 0.011 0.000 0.260 60 N C 0.624 176.292 175.510 0.263 0.000 1.218 60 N CA 0.817 54.067 53.050 0.334 0.000 0.904 60 N CB 1.251 39.861 38.487 0.206 0.000 1.065 60 N HN 0.769 nan 8.380 nan 0.000 0.462 61 S N 3.701 119.542 115.700 0.235 0.000 2.380 61 S HA -0.239 4.238 4.470 0.011 0.000 0.229 61 S C 1.729 176.401 174.600 0.120 0.000 1.050 61 S CA 1.945 60.244 58.200 0.165 0.000 1.100 61 S CB -0.495 62.786 63.200 0.135 0.000 0.984 61 S HN 0.817 nan 8.310 nan 0.000 0.434 62 A N 0.245 123.132 122.820 0.111 0.000 2.172 62 A HA 0.180 4.507 4.320 0.011 0.000 0.216 62 A C 1.620 179.246 177.584 0.070 0.000 1.154 62 A CA 0.797 52.883 52.037 0.082 0.000 0.701 62 A CB -0.423 18.625 19.000 0.079 0.000 0.789 62 A HN 0.507 nan 8.150 nan 0.000 0.465 63 L N -1.771 119.495 121.223 0.072 0.000 2.906 63 L HA 0.163 4.509 4.340 0.011 0.000 0.255 63 L C 1.844 178.697 176.870 -0.030 0.000 1.166 63 L CA 0.024 54.886 54.840 0.037 0.000 0.977 63 L CB -0.105 41.984 42.059 0.050 0.000 1.313 63 L HN 0.330 nan 8.230 nan 0.000 0.549 64 K N 1.277 121.664 120.400 -0.022 0.000 2.089 64 K HA -0.211 4.115 4.320 0.011 0.000 0.210 64 K C 1.864 178.333 176.600 -0.218 0.000 1.048 64 K CA 2.150 58.359 56.287 -0.130 0.000 0.926 64 K CB 0.100 32.600 32.500 -0.000 0.000 0.714 64 K HN 0.306 nan 8.250 nan 0.000 0.448 65 S N 0.274 115.909 115.700 -0.108 0.000 2.453 65 S HA -0.035 4.442 4.470 0.011 0.000 0.231 65 S C 1.652 176.186 174.600 -0.110 0.000 1.005 65 S CA 0.867 59.010 58.200 -0.096 0.000 0.949 65 S CB -0.045 63.131 63.200 -0.040 0.000 0.774 65 S HN 0.375 nan 8.310 nan 0.000 0.510 66 R N -0.147 120.286 120.500 -0.112 0.000 2.225 66 R HA 0.351 4.698 4.340 0.011 0.000 0.194 66 R C -0.037 176.176 176.300 -0.145 0.000 0.957 66 R CA 0.077 56.115 56.100 -0.105 0.000 1.042 66 R CB 0.070 30.335 30.300 -0.059 0.000 1.004 66 R HN 0.270 nan 8.270 nan 0.000 0.509 67 L N 0.609 121.709 121.223 -0.206 0.000 2.357 67 L HA 0.318 4.665 4.340 0.011 0.000 0.273 67 L C 0.049 176.738 176.870 -0.302 0.000 1.080 67 L CA -0.427 54.287 54.840 -0.211 0.000 0.803 67 L CB 1.718 43.696 42.059 -0.135 0.000 1.174 67 L HN -0.071 nan 8.230 nan 0.000 0.443 68 S N 3.099 118.728 115.700 -0.117 0.000 2.668 68 S HA 0.643 5.120 4.470 0.011 0.000 0.277 68 S C -1.050 173.631 174.600 0.134 0.000 1.170 68 S CA -0.613 57.579 58.200 -0.013 0.000 0.994 68 S CB 0.833 63.996 63.200 -0.061 0.000 1.051 68 S HN 0.440 nan 8.310 nan 0.000 0.484 69 I N 3.864 124.616 120.570 0.302 0.000 2.562 69 I HA 0.698 4.874 4.170 0.011 0.000 0.301 69 I C 0.236 176.476 176.117 0.207 0.000 1.003 69 I CA -0.206 61.215 61.300 0.201 0.000 1.127 69 I CB 2.337 40.445 38.000 0.181 0.000 1.304 69 I HN 0.919 nan 8.210 nan 0.000 0.446 70 S N 4.167 120.013 115.700 0.243 0.000 2.757 70 S HA 0.804 5.281 4.470 0.011 0.000 0.285 70 S C -1.310 173.486 174.600 0.328 0.000 1.196 70 S CA -0.981 57.370 58.200 0.252 0.000 0.856 70 S CB 2.374 65.706 63.200 0.220 0.000 1.212 70 S HN 0.695 nan 8.310 nan 0.000 0.516 71 K N -0.489 120.105 120.400 0.323 0.000 2.625 71 K HA 0.570 4.897 4.320 0.011 0.000 0.284 71 K C -2.554 174.202 176.600 0.259 0.000 0.984 71 K CA -0.712 55.717 56.287 0.236 0.000 0.865 71 K CB 1.528 34.087 32.500 0.097 0.000 1.468 71 K HN 0.516 nan 8.250 nan 0.000 0.407 72 D N 1.246 121.778 120.400 0.219 0.000 2.471 72 D HA 0.242 4.888 4.640 0.011 0.000 0.245 72 D C -0.213 176.135 176.300 0.081 0.000 1.116 72 D CA -0.403 53.709 54.000 0.187 0.000 0.853 72 D CB 1.326 42.277 40.800 0.252 0.000 1.123 72 D HN 0.580 nan 8.370 nan 0.000 0.540 73 N N 1.569 120.309 118.700 0.066 0.000 2.069 73 N HA -0.157 4.589 4.740 0.011 0.000 0.191 73 N C 1.547 177.066 175.510 0.014 0.000 1.031 73 N CA 1.048 54.119 53.050 0.036 0.000 0.852 73 N CB 0.002 38.516 38.487 0.046 0.000 1.018 73 N HN 0.355 nan 8.380 nan 0.000 0.423 74 S N 0.874 116.590 115.700 0.026 0.000 2.359 74 S HA -0.118 4.358 4.470 0.011 0.000 0.223 74 S C 1.739 176.339 174.600 -0.000 0.000 1.039 74 S CA 1.326 59.535 58.200 0.015 0.000 1.042 74 S CB -0.188 63.027 63.200 0.026 0.000 0.915 74 S HN 0.222 nan 8.310 nan 0.000 0.439 75 K N 1.503 121.911 120.400 0.014 0.000 2.504 75 K HA 0.216 4.543 4.320 0.011 0.000 0.195 75 K C 0.603 177.175 176.600 -0.045 0.000 1.036 75 K CA 0.197 56.487 56.287 0.006 0.000 0.984 75 K CB -0.421 32.117 32.500 0.062 0.000 0.788 75 K HN 0.273 nan 8.250 nan 0.000 0.488 76 S N 0.571 116.226 115.700 -0.075 0.000 3.581 76 S HA -0.214 4.262 4.470 0.011 0.000 0.354 76 S C -0.372 174.122 174.600 -0.176 0.000 1.059 76 S CA 0.636 58.749 58.200 -0.145 0.000 1.060 76 S CB -1.413 61.673 63.200 -0.190 0.000 0.908 76 S HN 0.462 nan 8.310 nan 0.000 0.475 77 Q N 0.070 119.757 119.800 -0.189 0.000 2.325 77 Q HA 0.587 4.934 4.340 0.011 0.000 0.270 77 Q C -0.393 175.231 176.000 -0.627 0.000 1.020 77 Q CA -0.595 54.964 55.803 -0.407 0.000 0.785 77 Q CB 2.012 30.497 28.738 -0.422 0.000 1.259 77 Q HN 0.262 nan 8.270 nan 0.000 0.452 78 V N 3.033 122.636 119.914 -0.519 0.000 2.713 78 V HA 0.553 4.680 4.120 0.011 0.000 0.307 78 V C -0.622 175.218 176.094 -0.423 0.000 1.052 78 V CA -0.471 61.648 62.300 -0.301 0.000 0.967 78 V CB 1.017 32.846 31.823 0.010 0.000 1.019 78 V HN 0.581 nan 8.190 nan 0.000 0.459 79 F N 3.301 123.405 119.950 0.257 0.000 2.556 79 F HA 0.669 5.202 4.527 0.010 0.000 0.314 79 F C -0.472 175.316 175.800 -0.021 0.000 1.106 79 F CA -0.727 57.352 58.000 0.131 0.000 0.911 79 F CB 1.937 40.969 39.000 0.053 0.000 1.190 79 F HN 0.302 nan 8.300 nan 0.000 0.448 80 L N 4.009 125.137 121.223 -0.158 0.000 2.341 80 L HA 0.609 4.955 4.340 0.011 0.000 0.278 80 L C -1.062 175.628 176.870 -0.300 0.000 1.005 80 L CA -0.578 53.946 54.840 -0.527 0.000 0.818 80 L CB 1.576 42.787 42.059 -1.413 0.000 1.259 80 L HN 0.636 nan 8.230 nan 0.000 0.418 81 K N 5.647 125.919 120.400 -0.214 0.000 2.426 81 K HA 0.616 4.942 4.320 0.011 0.000 0.254 81 K C -1.353 175.141 176.600 -0.177 0.000 0.936 81 K CA -0.526 55.660 56.287 -0.169 0.000 0.801 81 K CB 1.269 33.703 32.500 -0.111 0.000 1.139 81 K HN 0.760 nan 8.250 nan 0.000 0.424 82 M N 2.527 122.015 119.600 -0.187 0.000 2.644 82 M HA 0.445 4.932 4.480 0.011 0.000 0.316 82 M C -0.538 175.676 176.300 -0.143 0.000 1.200 82 M CA -0.895 54.308 55.300 -0.160 0.000 0.944 82 M CB 1.974 34.474 32.600 -0.166 0.000 1.691 82 M HN 0.646 nan 8.290 nan 0.000 0.471 83 N N -0.598 118.023 118.700 -0.132 0.000 2.571 83 N HA 0.316 5.062 4.740 0.011 0.000 0.273 83 N C -0.991 174.427 175.510 -0.154 0.000 1.340 83 N CA -0.391 52.584 53.050 -0.125 0.000 0.789 83 N CB 2.024 40.451 38.487 -0.100 0.000 1.514 83 N HN 0.710 nan 8.380 nan 0.000 0.499 84 S N 0.138 115.742 115.700 -0.160 0.000 3.559 84 S HA -0.180 4.296 4.470 0.011 0.000 0.369 84 S C 0.299 174.566 174.600 -0.555 0.000 0.987 84 S CA 0.207 58.269 58.200 -0.230 0.000 1.187 84 S CB -1.603 61.527 63.200 -0.118 0.000 0.914 84 S HN 0.376 nan 8.310 nan 0.000 0.480 85 L N 2.154 123.139 121.223 -0.397 0.000 2.485 85 L HA 0.186 4.532 4.340 0.011 0.000 0.275 85 L C 1.061 177.620 176.870 -0.517 0.000 1.207 85 L CA 0.482 55.085 54.840 -0.394 0.000 0.855 85 L CB 0.275 42.221 42.059 -0.189 0.000 1.114 85 L HN 0.444 nan 8.230 nan 0.000 0.485 86 H N -0.194 118.881 119.070 0.007 0.000 2.894 86 H HA 0.182 4.745 4.556 0.011 0.000 0.368 86 H C 0.721 176.062 175.328 0.022 0.000 1.181 86 H CA -0.271 55.782 56.048 0.009 0.000 1.146 86 H CB 1.559 31.329 29.762 0.013 0.000 1.839 86 H HN 0.656 nan 8.280 nan 0.000 0.557 87 T N -2.239 112.402 114.554 0.144 0.000 2.929 87 T HA -0.134 4.223 4.350 0.011 0.000 0.271 87 T C 0.821 175.584 174.700 0.105 0.000 1.085 87 T CA 1.294 63.449 62.100 0.091 0.000 1.125 87 T CB -0.092 68.810 68.868 0.057 0.000 0.874 87 T HN 0.495 nan 8.240 nan 0.000 0.494 88 D N 2.117 122.594 120.400 0.129 0.000 2.350 88 D HA -0.068 4.578 4.640 0.011 0.000 0.216 88 D C 0.329 176.708 176.300 0.132 0.000 0.968 88 D CA 0.824 54.894 54.000 0.116 0.000 0.894 88 D CB -0.120 40.747 40.800 0.111 0.000 0.909 88 D HN 0.550 nan 8.370 nan 0.000 0.520 89 D N 1.008 121.499 120.400 0.151 0.000 2.706 89 D HA 0.039 4.685 4.640 0.011 0.000 0.236 89 D C -0.099 176.345 176.300 0.240 0.000 1.231 89 D CA 0.156 54.278 54.000 0.204 0.000 0.828 89 D CB 0.243 41.151 40.800 0.181 0.000 1.015 89 D HN -0.147 nan 8.370 nan 0.000 0.484 90 T N 0.934 115.593 114.554 0.174 0.000 2.743 90 T HA 0.643 4.999 4.350 0.011 0.000 0.292 90 T C -0.138 174.648 174.700 0.143 0.000 0.972 90 T CA -0.318 61.885 62.100 0.170 0.000 0.967 90 T CB 1.285 70.236 68.868 0.137 0.000 0.926 90 T HN 0.274 nan 8.240 nan 0.000 0.459 91 A N 3.710 126.633 122.820 0.172 0.000 2.490 91 A HA 0.702 5.028 4.320 0.011 0.000 0.292 91 A C -1.240 176.367 177.584 0.038 0.000 1.047 91 A CA -0.990 51.066 52.037 0.032 0.000 0.632 91 A CB 1.051 19.952 19.000 -0.165 0.000 1.323 91 A HN 0.669 nan 8.150 nan 0.000 0.448 92 R N 0.148 120.575 120.500 -0.121 0.000 2.265 92 R HA 0.599 4.945 4.340 0.011 0.000 0.319 92 R C -1.833 174.230 176.300 -0.395 0.000 1.006 92 R CA -0.192 55.795 56.100 -0.189 0.000 0.880 92 R CB 0.494 30.631 30.300 -0.272 0.000 1.077 92 R HN 0.615 nan 8.270 nan 0.000 0.454 93 Y N 4.219 124.409 120.300 -0.184 0.000 2.342 93 Y HA 0.300 4.856 4.550 0.010 0.000 0.338 93 Y C -0.871 175.047 175.900 0.031 0.000 0.965 93 Y CA -0.324 57.782 58.100 0.011 0.000 1.159 93 Y CB 1.109 39.633 38.460 0.107 0.000 1.157 93 Y HN 0.468 nan 8.280 nan 0.000 0.486 94 Y N 1.751 122.255 120.300 0.339 0.000 2.446 94 Y HA 0.597 5.153 4.550 0.010 0.000 0.338 94 Y C 0.193 176.120 175.900 0.045 0.000 1.055 94 Y CA -1.442 56.808 58.100 0.250 0.000 1.101 94 Y CB 1.208 39.867 38.460 0.332 0.000 1.221 94 Y HN 0.627 nan 8.280 nan 0.000 0.460 95 c N 0.474 119.023 118.600 -0.085 0.000 2.435 95 c HA 1.012 5.589 4.570 0.011 0.000 0.333 95 c C -0.073 173.821 174.090 -0.328 0.000 1.202 95 c CA -0.789 55.165 56.329 -0.626 0.000 1.830 95 c CB 0.339 42.157 42.510 -1.155 0.000 2.326 95 c HN 1.031 nan 8.230 nan 0.000 0.507 96 A N 2.636 125.160 122.820 -0.493 0.000 2.435 96 A HA 0.821 5.148 4.320 0.011 0.000 0.304 96 A C -0.453 176.871 177.584 -0.434 0.000 1.064 96 A CA -0.701 50.997 52.037 -0.565 0.000 0.727 96 A CB 1.043 19.354 19.000 -1.149 0.000 1.284 96 A HN 1.027 nan 8.150 nan 0.000 0.415 97 R N 0.793 121.095 120.500 -0.331 0.000 2.441 97 R HA 0.350 4.696 4.340 0.011 0.000 0.284 97 R C -0.448 175.651 176.300 -0.334 0.000 1.070 97 R CA -0.055 55.839 56.100 -0.342 0.000 1.047 97 R CB 0.647 30.678 30.300 -0.449 0.000 1.016 97 R HN 0.820 nan 8.270 nan 0.000 0.477 98 E N 3.104 123.134 120.200 -0.284 0.000 2.158 98 E HA 0.185 4.542 4.350 0.011 0.000 0.271 98 E C -1.156 175.373 176.600 -0.119 0.000 0.911 98 E CA -0.688 55.566 56.400 -0.244 0.000 0.767 98 E CB 1.021 30.533 29.700 -0.314 0.000 1.120 98 E HN 0.379 nan 8.360 nan 0.000 0.405 99 R N 4.569 125.015 120.500 -0.091 0.000 2.545 99 R HA 0.141 4.487 4.340 0.011 0.000 0.289 99 R C -1.325 174.944 176.300 -0.052 0.000 1.327 99 R CA -0.364 55.754 56.100 0.031 0.000 1.040 99 R CB 0.387 30.757 30.300 0.117 0.000 1.176 99 R HN 0.811 nan 8.270 nan 0.000 0.518 100 D N 3.989 124.300 120.400 -0.149 0.000 2.927 100 D HA -0.255 4.391 4.640 0.011 0.000 0.236 100 D C -1.077 175.203 176.300 -0.034 0.000 1.163 100 D CA 1.612 55.521 54.000 -0.152 0.000 0.801 100 D CB -1.019 39.805 40.800 0.040 0.000 0.975 100 D HN 0.759 nan 8.370 nan 0.000 0.413 101 Y N -1.780 118.528 120.300 0.014 0.000 3.477 101 Y HA -0.366 4.191 4.550 0.011 0.000 0.216 101 Y C 0.820 176.698 175.900 -0.037 0.000 1.296 101 Y CA 1.253 59.347 58.100 -0.011 0.000 1.535 101 Y CB -1.483 36.983 38.460 0.009 0.000 1.482 101 Y HN 0.576 nan 8.280 nan 0.000 0.597 102 R N -0.996 119.482 120.500 -0.036 0.000 2.644 102 R HA 0.561 4.907 4.340 0.011 0.000 0.257 102 R C -1.590 174.637 176.300 -0.121 0.000 1.082 102 R CA -1.079 54.994 56.100 -0.045 0.000 0.927 102 R CB 0.469 30.759 30.300 -0.017 0.000 1.258 102 R HN 0.227 nan 8.270 nan 0.000 0.459 103 L N 3.377 124.514 121.223 -0.143 0.000 2.261 103 L HA 0.234 4.580 4.340 0.011 0.000 0.289 103 L C 0.605 177.358 176.870 -0.194 0.000 1.059 103 L CA -0.238 54.424 54.840 -0.296 0.000 0.816 103 L CB 0.997 42.732 42.059 -0.540 0.000 1.191 103 L HN 0.798 nan 8.230 nan 0.000 0.431 104 D N 1.273 121.549 120.400 -0.206 0.000 2.423 104 D HA -0.045 4.601 4.640 0.011 0.000 0.212 104 D C -0.089 176.010 176.300 -0.335 0.000 1.060 104 D CA 0.386 54.252 54.000 -0.223 0.000 0.872 104 D CB 0.243 40.889 40.800 -0.255 0.000 1.012 104 D HN 0.239 nan 8.370 nan 0.000 0.503 105 Y N -0.082 120.167 120.300 -0.086 0.000 2.326 105 Y HA 0.407 4.963 4.550 0.011 0.000 0.329 105 Y C -0.768 175.164 175.900 0.053 0.000 0.973 105 Y CA -1.253 56.854 58.100 0.012 0.000 1.162 105 Y CB 1.076 39.492 38.460 -0.074 0.000 1.147 105 Y HN -0.228 nan 8.280 nan 0.000 0.456 106 W N 1.680 122.984 121.300 0.007 0.000 2.436 106 W HA 0.678 5.344 4.660 0.010 0.000 0.347 106 W C 0.618 177.154 176.519 0.027 0.000 1.136 106 W CA -0.822 56.502 57.345 -0.035 0.000 1.286 106 W CB 0.816 30.192 29.460 -0.140 0.000 1.253 106 W HN 0.612 nan 8.180 nan 0.000 0.617 107 G N 0.269 109.247 108.800 0.297 0.000 2.557 107 G HA2 0.245 4.211 3.960 0.011 0.000 0.292 107 G HA3 0.245 4.211 3.960 0.011 0.000 0.292 107 G C 0.100 175.178 174.900 0.297 0.000 1.237 107 G CA -0.380 44.856 45.100 0.227 0.000 0.978 107 G HN 0.504 nan 8.290 nan 0.000 0.498 108 Q N -0.735 119.198 119.800 0.221 0.000 2.172 108 Q HA 0.340 4.686 4.340 0.011 0.000 0.200 108 Q C 1.243 177.399 176.000 0.260 0.000 0.964 108 Q CA 1.226 57.158 55.803 0.214 0.000 0.855 108 Q CB 0.069 28.878 28.738 0.119 0.000 0.918 108 Q HN 1.166 nan 8.270 nan 0.000 0.444 109 G N -1.152 107.766 108.800 0.196 0.000 2.515 109 G HA2 0.018 3.985 3.960 0.011 0.000 0.686 109 G HA3 0.018 3.985 3.960 0.011 0.000 0.686 109 G C -0.938 173.958 174.900 -0.007 0.000 1.274 109 G CA -0.483 44.576 45.100 -0.067 0.000 0.874 109 G HN 0.010 nan 8.290 nan 0.000 0.631 110 T N 0.136 114.686 114.554 -0.007 0.000 2.916 110 T HA 0.719 5.076 4.350 0.011 0.000 0.298 110 T C 0.103 174.834 174.700 0.050 0.000 1.031 110 T CA 0.299 62.426 62.100 0.045 0.000 0.993 110 T CB 1.505 70.430 68.868 0.095 0.000 1.045 110 T HN 0.893 nan 8.240 nan 0.000 0.454 111 T N 4.078 118.655 114.554 0.038 0.000 2.882 111 T HA 0.631 4.987 4.350 0.011 0.000 0.287 111 T C -0.730 174.023 174.700 0.088 0.000 0.992 111 T CA -0.410 61.726 62.100 0.061 0.000 1.076 111 T CB 0.846 69.730 68.868 0.027 0.000 0.961 111 T HN 0.450 nan 8.240 nan 0.000 0.490 112 L N 3.162 124.474 121.223 0.149 0.000 2.381 112 L HA 0.616 4.963 4.340 0.011 0.000 0.274 112 L C -0.576 176.372 176.870 0.130 0.000 0.988 112 L CA -0.075 54.827 54.840 0.103 0.000 0.824 112 L CB 2.021 44.102 42.059 0.037 0.000 1.263 112 L HN 0.601 nan 8.230 nan 0.000 0.410 113 T N 3.987 118.606 114.554 0.108 0.000 2.807 113 T HA 0.574 4.930 4.350 0.011 0.000 0.279 113 T C -0.837 173.944 174.700 0.134 0.000 0.993 113 T CA -0.448 61.741 62.100 0.148 0.000 0.970 113 T CB 1.748 70.731 68.868 0.192 0.000 0.950 113 T HN 0.302 nan 8.240 nan 0.000 0.441 114 V N 3.057 123.044 119.914 0.121 0.000 2.313 114 V HA 0.720 4.846 4.120 0.011 0.000 0.278 114 V C -0.101 176.035 176.094 0.071 0.000 1.017 114 V CA -0.234 62.111 62.300 0.076 0.000 0.823 114 V CB 1.118 32.972 31.823 0.052 0.000 1.010 114 V HN 0.949 nan 8.190 nan 0.000 0.443 115 S N 2.477 118.210 115.700 0.055 0.000 2.547 115 S HA 0.391 4.868 4.470 0.011 0.000 0.270 115 S C 0.863 175.407 174.600 -0.094 0.000 1.150 115 S CA 0.118 58.295 58.200 -0.039 0.000 0.850 115 S CB 2.212 65.357 63.200 -0.092 0.000 1.118 115 S HN 0.769 nan 8.310 nan 0.000 0.461 116 S N 2.039 117.645 115.700 -0.157 0.000 2.470 116 S HA 0.318 4.794 4.470 0.011 0.000 0.225 116 S C 1.041 175.489 174.600 -0.252 0.000 1.006 116 S CA 0.342 58.449 58.200 -0.156 0.000 0.934 116 S CB -0.478 62.648 63.200 -0.123 0.000 0.778 116 S HN 1.115 nan 8.310 nan 0.000 0.517 117 A N 2.489 125.007 122.820 -0.504 0.000 2.507 117 A HA 0.497 4.823 4.320 0.011 0.000 0.235 117 A C 0.676 177.973 177.584 -0.478 0.000 1.070 117 A CA -0.114 51.511 52.037 -0.687 0.000 0.768 117 A CB -0.004 18.177 19.000 -1.366 0.000 1.011 117 A HN 0.585 nan 8.150 nan 0.000 0.502 118 S N 0.416 116.007 115.700 -0.182 0.000 2.638 118 S HA 0.585 5.061 4.470 0.011 0.000 0.298 118 S C -0.029 174.731 174.600 0.267 0.000 1.111 118 S CA -0.587 57.650 58.200 0.062 0.000 1.027 118 S CB 1.016 64.233 63.200 0.029 0.000 1.064 118 S HN 0.714 nan 8.310 nan 0.000 0.525 119 T N 2.942 117.680 114.554 0.306 0.000 2.793 119 T HA 0.270 4.626 4.350 0.011 0.000 0.289 119 T C -0.245 174.595 174.700 0.233 0.000 0.956 119 T CA 0.237 62.535 62.100 0.329 0.000 1.177 119 T CB -0.364 68.641 68.868 0.228 0.000 0.897 119 T HN 0.657 nan 8.240 nan 0.000 0.533 120 T N 7.162 121.868 114.554 0.253 0.000 2.809 120 T HA 0.424 4.781 4.350 0.011 0.000 0.284 120 T C -2.439 172.258 174.700 -0.005 0.000 0.992 120 T CA -1.381 60.794 62.100 0.125 0.000 0.957 120 T CB 1.710 70.658 68.868 0.133 0.000 0.942 120 T HN 0.336 nan 8.240 nan 0.000 0.439 121 P HA 0.265 nan 4.420 nan 0.000 0.275 121 P C -2.565 174.627 177.300 -0.180 0.000 1.227 121 P CA -1.463 61.509 63.100 -0.213 0.000 0.781 121 P CB 0.220 31.872 31.700 -0.080 0.000 0.906 122 P HA 0.119 nan 4.420 nan 0.000 0.277 122 P C -0.575 176.618 177.300 -0.178 0.000 1.276 122 P CA -0.190 62.825 63.100 -0.142 0.000 0.788 122 P CB 0.501 32.063 31.700 -0.230 0.000 1.114 123 S N -0.431 115.119 115.700 -0.250 0.000 2.707 123 S HA 0.355 4.831 4.470 0.011 0.000 0.312 123 S C -0.329 173.848 174.600 -0.706 0.000 1.116 123 S CA -0.615 57.287 58.200 -0.496 0.000 1.078 123 S CB 0.737 63.617 63.200 -0.534 0.000 0.997 123 S HN 0.172 nan 8.310 nan 0.000 0.477 124 V N 4.252 123.830 119.914 -0.560 0.000 2.407 124 V HA 0.509 4.635 4.120 0.011 0.000 0.278 124 V C -0.797 175.059 176.094 -0.397 0.000 1.037 124 V CA -0.405 61.657 62.300 -0.398 0.000 0.900 124 V CB 0.181 31.864 31.823 -0.232 0.000 0.983 124 V HN 0.815 nan 8.190 nan 0.000 0.459 125 F N 6.064 126.015 119.950 0.002 0.000 2.445 125 F HA 0.437 4.970 4.527 0.011 0.000 0.348 125 F C -2.006 173.809 175.800 0.025 0.000 1.125 125 F CA -2.491 55.518 58.000 0.015 0.000 0.983 125 F CB 2.326 41.339 39.000 0.022 0.000 1.198 125 F HN 0.342 nan 8.300 nan 0.000 0.436 126 P HA 0.017 nan 4.420 nan 0.000 0.264 126 P C -0.916 176.480 177.300 0.158 0.000 1.193 126 P CA 0.263 63.454 63.100 0.152 0.000 0.763 126 P CB 1.205 32.980 31.700 0.125 0.000 0.810 127 L N 2.949 124.271 121.223 0.165 0.000 2.280 127 L HA 0.597 4.943 4.340 0.011 0.000 0.287 127 L C 0.653 177.593 176.870 0.116 0.000 1.023 127 L CA -0.729 54.191 54.840 0.133 0.000 0.819 127 L CB 1.512 43.655 42.059 0.140 0.000 1.212 127 L HN 0.391 nan 8.230 nan 0.000 0.420 128 A N 5.128 127.997 122.820 0.083 0.000 2.311 128 A HA 0.905 5.232 4.320 0.011 0.000 0.334 128 A C -2.557 175.056 177.584 0.048 0.000 1.139 128 A CA -1.663 50.413 52.037 0.066 0.000 0.830 128 A CB 0.819 19.851 19.000 0.054 0.000 1.234 128 A HN 0.425 nan 8.150 nan 0.000 0.483 129 P HA 0.305 nan 4.420 nan 0.000 0.271 129 P C 0.456 177.768 177.300 0.021 0.000 1.218 129 P CA 0.213 63.328 63.100 0.026 0.000 0.780 129 P CB 0.672 32.383 31.700 0.018 0.000 0.901 130 G N 1.273 110.083 108.800 0.016 0.000 2.554 130 G HA2 0.107 4.073 3.960 0.011 0.000 0.238 130 G HA3 0.107 4.073 3.960 0.011 0.000 0.238 130 G C -0.061 174.845 174.900 0.010 0.000 1.259 130 G CA -0.335 44.771 45.100 0.011 0.000 0.843 130 G HN 0.423 nan 8.290 nan 0.000 0.582 131 S N 0.859 116.564 115.700 0.008 0.000 3.919 131 S HA 0.442 4.918 4.470 0.011 0.000 0.245 131 S C 0.659 175.262 174.600 0.005 0.000 1.344 131 S CA -0.102 58.102 58.200 0.007 0.000 0.896 131 S CB 0.118 63.322 63.200 0.007 0.000 1.557 131 S HN 0.920 nan 8.310 nan 0.000 0.468 132 A N 1.927 124.750 122.820 0.005 0.000 2.312 132 A HA 0.773 5.099 4.320 0.011 0.000 0.326 132 A C 0.629 178.214 177.584 0.003 0.000 1.172 132 A CA -0.870 51.169 52.037 0.004 0.000 0.821 132 A CB 0.397 19.400 19.000 0.005 0.000 1.166 132 A HN 0.771 nan 8.150 nan 0.000 0.493 133 A N 3.037 125.858 122.820 0.002 0.000 3.132 133 A HA 0.187 4.514 4.320 0.011 0.000 0.288 133 A C 0.846 178.430 177.584 -0.000 0.000 1.959 133 A CA 0.304 52.342 52.037 0.001 0.000 1.374 133 A CB -0.562 18.438 19.000 0.001 0.000 0.918 133 A HN 0.786 nan 8.150 nan 0.000 0.594 134 Q N 1.645 121.445 119.800 -0.001 0.000 3.170 134 Q HA 0.079 4.425 4.340 0.011 0.000 0.346 134 Q C -0.422 175.575 176.000 -0.005 0.000 1.333 134 Q CA 0.322 56.123 55.803 -0.003 0.000 0.958 134 Q CB -1.323 27.413 28.738 -0.003 0.000 1.600 134 Q HN 0.503 nan 8.270 nan 0.000 0.482 135 T N -1.159 113.392 114.554 -0.004 0.000 3.630 135 T HA 0.433 4.790 4.350 0.011 0.000 0.238 135 T C -0.632 174.065 174.700 -0.005 0.000 1.195 135 T CA -0.703 61.394 62.100 -0.004 0.000 1.433 135 T CB -0.403 68.463 68.868 -0.003 0.000 0.940 135 T HN 0.399 nan 8.240 nan 0.000 0.641 136 N N -0.438 118.258 118.700 -0.007 0.000 2.431 136 N HA 0.339 5.086 4.740 0.011 0.000 0.275 136 N C 0.883 176.387 175.510 -0.011 0.000 1.091 136 N CA -0.206 52.840 53.050 -0.007 0.000 0.922 136 N CB 1.493 39.977 38.487 -0.005 0.000 1.666 136 N HN -0.048 nan 8.380 nan 0.000 0.484 137 S N 1.485 117.178 115.700 -0.011 0.000 2.513 137 S HA -0.302 4.174 4.470 0.011 0.000 0.311 137 S C 0.508 175.095 174.600 -0.021 0.000 1.227 137 S CA 1.922 60.113 58.200 -0.015 0.000 1.234 137 S CB -0.705 62.487 63.200 -0.014 0.000 1.244 137 S HN 0.707 nan 8.310 nan 0.000 0.445 138 M N -0.001 119.586 119.600 -0.022 0.000 2.644 138 M HA 0.629 5.115 4.480 0.011 0.000 0.304 138 M C -1.114 175.168 176.300 -0.029 0.000 1.215 138 M CA -0.678 54.603 55.300 -0.032 0.000 0.871 138 M CB 2.684 35.261 32.600 -0.037 0.000 1.740 138 M HN 0.126 nan 8.290 nan 0.000 0.464 139 V N -1.954 117.935 119.914 -0.041 0.000 2.789 139 V HA 0.815 4.941 4.120 0.011 0.000 0.311 139 V C -0.776 175.283 176.094 -0.058 0.000 1.073 139 V CA -0.497 61.781 62.300 -0.037 0.000 0.921 139 V CB 1.707 33.511 31.823 -0.033 0.000 1.009 139 V HN 0.836 nan 8.190 nan 0.000 0.426 140 T N 5.665 120.196 114.554 -0.038 0.000 2.797 140 T HA 0.800 5.156 4.350 0.011 0.000 0.279 140 T C -0.408 174.278 174.700 -0.022 0.000 0.991 140 T CA -0.256 61.819 62.100 -0.040 0.000 0.979 140 T CB 1.079 69.948 68.868 0.002 0.000 0.943 140 T HN 0.653 nan 8.240 nan 0.000 0.444 141 L N 1.613 122.802 121.223 -0.056 0.000 2.309 141 L HA 0.960 5.306 4.340 0.011 0.000 0.261 141 L C 0.565 177.509 176.870 0.123 0.000 1.021 141 L CA -0.942 53.901 54.840 0.005 0.000 0.823 141 L CB 2.286 44.304 42.059 -0.069 0.000 1.366 141 L HN 0.807 nan 8.230 nan 0.000 0.423 142 G N -0.785 108.196 108.800 0.302 0.000 2.788 142 G HA2 0.648 4.614 3.960 0.011 0.000 0.293 142 G HA3 0.648 4.614 3.960 0.011 0.000 0.293 142 G C -2.100 173.069 174.900 0.448 0.000 1.392 142 G CA -0.392 44.991 45.100 0.472 0.000 0.810 142 G HN 0.596 nan 8.290 nan 0.000 0.508 143 c N -0.617 118.150 118.600 0.278 0.000 2.608 143 c HA 0.643 5.219 4.570 0.011 0.000 0.325 143 c C -0.719 173.429 174.090 0.097 0.000 1.147 143 c CA -0.562 55.819 56.329 0.087 0.000 1.359 143 c CB 0.785 43.202 42.510 -0.156 0.000 1.912 143 c HN 0.775 nan 8.230 nan 0.000 0.466 144 L N 4.300 125.589 121.223 0.110 0.000 2.280 144 L HA 0.726 5.072 4.340 0.011 0.000 0.287 144 L C -0.619 176.276 176.870 0.041 0.000 1.023 144 L CA 0.100 55.017 54.840 0.129 0.000 0.819 144 L CB 1.199 43.393 42.059 0.225 0.000 1.212 144 L HN 0.538 nan 8.230 nan 0.000 0.420 145 V N 5.365 125.301 119.914 0.036 0.000 2.318 145 V HA 0.449 4.575 4.120 0.011 0.000 0.271 145 V C -0.011 176.148 176.094 0.108 0.000 1.030 145 V CA -0.600 61.689 62.300 -0.019 0.000 0.844 145 V CB 0.655 32.448 31.823 -0.050 0.000 1.015 145 V HN 0.764 nan 8.190 nan 0.000 0.460 146 K N 3.291 123.717 120.400 0.043 0.000 2.316 146 K HA 0.678 5.005 4.320 0.011 0.000 0.251 146 K C 0.640 177.315 176.600 0.126 0.000 0.934 146 K CA 0.118 56.481 56.287 0.128 0.000 0.802 146 K CB 1.806 34.402 32.500 0.159 0.000 1.171 146 K HN 0.877 nan 8.250 nan 0.000 0.426 147 G N 2.806 111.689 108.800 0.137 0.000 2.212 147 G HA2 -0.270 3.696 3.960 0.011 0.000 0.255 147 G HA3 -0.270 3.696 3.960 0.011 0.000 0.255 147 G C -0.670 174.304 174.900 0.123 0.000 1.062 147 G CA 0.855 46.007 45.100 0.088 0.000 0.815 147 G HN 0.659 nan 8.290 nan 0.000 0.497 148 Y N -2.426 117.913 120.300 0.066 0.000 2.631 148 Y HA 0.890 5.447 4.550 0.011 0.000 0.328 148 Y C -0.301 175.781 175.900 0.302 0.000 1.118 148 Y CA -2.549 55.568 58.100 0.029 0.000 1.206 148 Y CB 1.455 39.788 38.460 -0.212 0.000 1.337 148 Y HN 0.473 nan 8.280 nan 0.000 0.515 149 F N 2.311 122.413 119.950 0.252 0.000 2.652 149 F HA 0.532 5.065 4.527 0.010 0.000 0.320 149 F C -3.124 172.925 175.800 0.416 0.000 1.115 149 F CA -2.145 56.032 58.000 0.295 0.000 1.053 149 F CB 2.148 41.212 39.000 0.106 0.000 1.297 149 F HN 0.410 nan 8.300 nan 0.000 0.471 150 P HA 0.228 nan 4.420 nan 0.000 0.284 150 P C -0.837 176.349 177.300 -0.190 0.000 1.292 150 P CA -0.266 62.271 63.100 -0.939 0.000 0.800 150 P CB 1.282 32.467 31.700 -0.858 0.000 1.188 151 E N 0.333 120.379 120.200 -0.256 0.000 2.409 151 E HA 0.173 4.529 4.350 0.011 0.000 0.257 151 E C -1.629 174.869 176.600 -0.170 0.000 1.150 151 E CA -0.859 55.430 56.400 -0.185 0.000 0.942 151 E CB -0.182 29.278 29.700 -0.400 0.000 0.979 151 E HN 0.465 nan 8.360 nan 0.000 0.447 152 P HA 0.324 nan 4.420 nan 0.000 0.301 152 P C -0.910 176.319 177.300 -0.119 0.000 1.309 152 P CA -0.512 62.529 63.100 -0.097 0.000 0.782 152 P CB 1.078 32.714 31.700 -0.107 0.000 1.282 153 V N -0.788 119.032 119.914 -0.157 0.000 2.735 153 V HA 0.404 4.530 4.120 0.011 0.000 0.310 153 V C -0.375 175.617 176.094 -0.170 0.000 1.061 153 V CA -0.362 61.786 62.300 -0.253 0.000 0.913 153 V CB 2.280 33.749 31.823 -0.589 0.000 1.005 153 V HN 0.646 nan 8.190 nan 0.000 0.428 154 T N 4.136 118.599 114.554 -0.151 0.000 2.829 154 T HA 0.617 4.973 4.350 0.011 0.000 0.282 154 T C -0.654 173.963 174.700 -0.139 0.000 0.990 154 T CA -0.398 61.631 62.100 -0.118 0.000 1.028 154 T CB 1.506 70.316 68.868 -0.098 0.000 0.951 154 T HN 0.370 nan 8.240 nan 0.000 0.460 155 V N 4.140 123.976 119.914 -0.131 0.000 2.357 155 V HA 0.434 4.561 4.120 0.011 0.000 0.281 155 V C 0.311 176.298 176.094 -0.178 0.000 1.015 155 V CA -0.899 61.284 62.300 -0.195 0.000 0.827 155 V CB 1.234 32.937 31.823 -0.199 0.000 1.018 155 V HN 1.128 nan 8.190 nan 0.000 0.432 156 T N 0.331 114.776 114.554 -0.182 0.000 2.859 156 T HA 0.632 4.988 4.350 0.011 0.000 0.281 156 T C -0.843 173.776 174.700 -0.134 0.000 1.005 156 T CA -0.587 61.461 62.100 -0.085 0.000 1.025 156 T CB 1.292 70.141 68.868 -0.031 0.000 0.977 156 T HN 0.421 nan 8.240 nan 0.000 0.458 157 W N 1.555 122.849 121.300 -0.009 0.000 2.351 157 W HA 0.482 5.149 4.660 0.011 0.000 0.311 157 W C 0.447 176.962 176.519 -0.008 0.000 1.168 157 W CA -0.247 57.095 57.345 -0.005 0.000 1.200 157 W CB 0.438 29.896 29.460 -0.004 0.000 1.221 157 W HN 0.726 nan 8.180 nan 0.000 0.519 158 N N 2.282 121.132 118.700 0.250 0.000 2.696 158 N HA -0.233 4.514 4.740 0.011 0.000 0.256 158 N C 0.157 175.719 175.510 0.085 0.000 1.031 158 N CA 1.439 54.576 53.050 0.144 0.000 0.730 158 N CB -1.491 37.075 38.487 0.132 0.000 0.894 158 N HN 0.567 nan 8.380 nan 0.000 0.544 159 S N -2.079 113.651 115.700 0.051 0.000 3.419 159 S HA -0.202 4.274 4.470 0.011 0.000 0.350 159 S C 1.310 175.929 174.600 0.032 0.000 1.128 159 S CA 2.044 60.259 58.200 0.025 0.000 0.999 159 S CB -1.583 61.628 63.200 0.019 0.000 0.923 159 S HN 1.626 nan 8.310 nan 0.000 0.522 160 G N -0.754 108.079 108.800 0.056 0.000 2.148 160 G HA2 -0.338 3.628 3.960 0.011 0.000 0.254 160 G HA3 -0.338 3.628 3.960 0.011 0.000 0.254 160 G C 0.687 175.619 174.900 0.053 0.000 0.981 160 G CA 0.661 45.795 45.100 0.057 0.000 0.670 160 G HN 0.881 nan 8.290 nan 0.000 0.528 161 S N -1.167 114.566 115.700 0.055 0.000 2.446 161 S HA 0.243 4.719 4.470 0.011 0.000 0.225 161 S C 0.791 175.413 174.600 0.036 0.000 1.016 161 S CA 0.733 58.956 58.200 0.037 0.000 0.943 161 S CB 0.313 63.532 63.200 0.032 0.000 0.786 161 S HN 0.560 nan 8.310 nan 0.000 0.508 162 L N 2.358 123.618 121.223 0.062 0.000 2.265 162 L HA 0.454 4.801 4.340 0.011 0.000 0.289 162 L C 0.670 177.571 176.870 0.052 0.000 1.033 162 L CA 0.005 54.865 54.840 0.033 0.000 0.814 162 L CB 1.159 43.233 42.059 0.025 0.000 1.203 162 L HN 0.096 nan 8.230 nan 0.000 0.423 163 S N 0.258 115.964 115.700 0.009 0.000 2.727 163 S HA 0.277 4.753 4.470 0.011 0.000 0.249 163 S C 0.526 175.111 174.600 -0.024 0.000 1.079 163 S CA -0.170 58.040 58.200 0.017 0.000 0.912 163 S CB 0.059 63.268 63.200 0.015 0.000 0.861 163 S HN 0.484 nan 8.310 nan 0.000 0.484 164 S N 1.080 116.748 115.700 -0.053 0.000 2.586 164 S HA 0.625 5.101 4.470 0.011 0.000 0.274 164 S C 1.229 175.748 174.600 -0.135 0.000 1.281 164 S CA 0.059 58.211 58.200 -0.079 0.000 1.035 164 S CB 0.915 64.077 63.200 -0.063 0.000 0.962 164 S HN 1.238 nan 8.310 nan 0.000 0.512 165 G N 0.735 109.427 108.800 -0.181 0.000 2.253 165 G HA2 -0.263 3.703 3.960 0.011 0.000 0.251 165 G HA3 -0.263 3.703 3.960 0.011 0.000 0.251 165 G C 0.168 174.862 174.900 -0.343 0.000 0.998 165 G CA 0.021 44.961 45.100 -0.267 0.000 0.621 165 G HN 0.732 nan 8.290 nan 0.000 0.524 166 V N 1.610 121.392 119.914 -0.220 0.000 2.843 166 V HA 0.488 4.615 4.120 0.011 0.000 0.305 166 V C 0.443 176.495 176.094 -0.069 0.000 1.065 166 V CA 0.083 62.334 62.300 -0.082 0.000 1.116 166 V CB 1.282 33.154 31.823 0.082 0.000 0.968 166 V HN 0.388 nan 8.190 nan 0.000 0.487 167 H N 1.342 120.419 119.070 0.011 0.000 2.852 167 H HA 0.280 4.842 4.556 0.011 0.000 0.274 167 H C -0.293 174.886 175.328 -0.249 0.000 1.321 167 H CA -0.634 55.288 56.048 -0.209 0.000 1.582 167 H CB 1.123 30.722 29.762 -0.273 0.000 1.699 167 H HN 0.661 nan 8.280 nan 0.000 0.546 168 T N 3.565 118.092 114.554 -0.045 0.000 2.794 168 T HA 0.268 4.625 4.350 0.011 0.000 0.296 168 T C 0.555 175.151 174.700 -0.172 0.000 0.949 168 T CA -0.123 61.982 62.100 0.009 0.000 1.101 168 T CB 0.249 69.141 68.868 0.039 0.000 0.905 168 T HN 0.130 nan 8.240 nan 0.000 0.516 169 F N 4.564 124.565 119.950 0.085 0.000 2.385 169 F HA 0.380 4.914 4.527 0.010 0.000 0.336 169 F C -1.384 174.450 175.800 0.056 0.000 1.100 169 F CA -2.452 55.581 58.000 0.055 0.000 1.116 169 F CB 0.634 39.667 39.000 0.056 0.000 1.166 169 F HN 0.360 nan 8.300 nan 0.000 0.511 170 P HA 0.143 nan 4.420 nan 0.000 0.271 170 P C -1.002 176.394 177.300 0.160 0.000 1.216 170 P CA -0.327 62.853 63.100 0.133 0.000 0.776 170 P CB 0.874 32.629 31.700 0.092 0.000 0.881 171 A N 3.280 126.181 122.820 0.135 0.000 2.488 171 A HA 0.334 4.660 4.320 0.011 0.000 0.249 171 A C 0.248 177.967 177.584 0.224 0.000 1.083 171 A CA -0.274 51.873 52.037 0.183 0.000 0.768 171 A CB -0.118 18.967 19.000 0.142 0.000 1.017 171 A HN 0.403 nan 8.150 nan 0.000 0.496 172 V N 3.224 123.268 119.914 0.217 0.000 2.612 172 V HA 0.387 4.514 4.120 0.011 0.000 0.301 172 V C 0.001 176.194 176.094 0.165 0.000 1.046 172 V CA -0.580 61.827 62.300 0.178 0.000 0.946 172 V CB 1.532 33.419 31.823 0.108 0.000 1.003 172 V HN 0.830 nan 8.190 nan 0.000 0.459 173 L N 2.872 124.136 121.223 0.068 0.000 2.307 173 L HA 0.448 4.794 4.340 0.011 0.000 0.282 173 L C 0.310 177.131 176.870 -0.081 0.000 1.051 173 L CA 0.711 55.472 54.840 -0.132 0.000 0.804 173 L CB 1.484 43.419 42.059 -0.207 0.000 1.197 173 L HN 0.839 nan 8.230 nan 0.000 0.431 174 Q N 1.059 120.791 119.800 -0.113 0.000 2.362 174 Q HA 0.375 4.722 4.340 0.011 0.000 0.190 174 Q C -0.531 175.414 176.000 -0.092 0.000 0.763 174 Q CA 0.193 55.955 55.803 -0.068 0.000 0.681 174 Q CB 0.942 29.657 28.738 -0.039 0.000 2.020 174 Q HN 0.727 nan 8.270 nan 0.000 0.483 175 S N 1.140 116.783 115.700 -0.095 0.000 2.328 175 S HA 0.344 4.821 4.470 0.011 0.000 0.204 175 S C -0.975 173.545 174.600 -0.134 0.000 1.475 175 S CA -0.291 57.851 58.200 -0.096 0.000 1.148 175 S CB 0.799 63.960 63.200 -0.065 0.000 1.077 175 S HN 0.555 nan 8.310 nan 0.000 0.479 176 D N 0.021 120.312 120.400 -0.181 0.000 2.229 176 D HA -0.162 4.484 4.640 0.011 0.000 0.162 176 D C -0.050 176.072 176.300 -0.296 0.000 1.436 176 D CA 1.346 55.192 54.000 -0.256 0.000 1.324 176 D CB -0.919 39.714 40.800 -0.279 0.000 1.258 176 D HN 0.483 nan 8.370 nan 0.000 0.477 177 L N 0.248 121.329 121.223 -0.236 0.000 2.334 177 L HA 0.478 4.824 4.340 0.011 0.000 0.272 177 L C 0.178 176.848 176.870 -0.334 0.000 1.020 177 L CA -0.924 53.789 54.840 -0.213 0.000 0.812 177 L CB 0.912 42.921 42.059 -0.084 0.000 1.264 177 L HN -0.140 nan 8.230 nan 0.000 0.439 178 Y N -0.169 119.978 120.300 -0.256 0.000 2.335 178 Y HA 0.452 5.008 4.550 0.010 0.000 0.323 178 Y C 0.332 176.077 175.900 -0.258 0.000 1.224 178 Y CA -0.294 57.579 58.100 -0.379 0.000 1.241 178 Y CB 1.764 39.738 38.460 -0.810 0.000 1.235 178 Y HN 0.396 nan 8.280 nan 0.000 0.492 179 T N 4.058 118.703 114.554 0.153 0.000 2.971 179 T HA 0.544 4.900 4.350 0.011 0.000 0.304 179 T C -1.424 173.423 174.700 0.246 0.000 1.038 179 T CA -0.676 61.551 62.100 0.210 0.000 1.007 179 T CB 1.167 70.115 68.868 0.134 0.000 1.055 179 T HN 0.541 nan 8.240 nan 0.000 0.451 180 L N 1.679 123.060 121.223 0.264 0.000 2.359 180 L HA 0.908 5.255 4.340 0.011 0.000 0.256 180 L C -1.094 175.884 176.870 0.179 0.000 1.026 180 L CA -0.434 54.542 54.840 0.226 0.000 0.828 180 L CB 2.217 44.423 42.059 0.246 0.000 1.406 180 L HN 0.737 nan 8.230 nan 0.000 0.413 181 S N 0.131 115.960 115.700 0.215 0.000 2.618 181 S HA 0.773 5.249 4.470 0.011 0.000 0.277 181 S C -1.552 173.260 174.600 0.353 0.000 1.138 181 S CA -0.702 57.635 58.200 0.228 0.000 0.844 181 S CB 2.038 65.337 63.200 0.165 0.000 1.127 181 S HN 0.602 nan 8.310 nan 0.000 0.474 182 S N 1.416 117.339 115.700 0.373 0.000 2.548 182 S HA 0.702 5.178 4.470 0.011 0.000 0.276 182 S C -0.622 174.336 174.600 0.597 0.000 1.129 182 S CA -0.904 57.593 58.200 0.494 0.000 0.931 182 S CB 1.746 65.222 63.200 0.461 0.000 1.068 182 S HN 0.814 nan 8.310 nan 0.000 0.480 183 S N 0.924 116.969 115.700 0.574 0.000 2.690 183 S HA 0.880 5.357 4.470 0.011 0.000 0.291 183 S C -0.567 174.113 174.600 0.133 0.000 1.138 183 S CA -0.865 57.561 58.200 0.377 0.000 1.013 183 S CB 1.693 65.107 63.200 0.357 0.000 1.053 183 S HN 0.773 nan 8.310 nan 0.000 0.539 184 V N 0.542 120.326 119.914 -0.217 0.000 2.888 184 V HA 0.667 4.793 4.120 0.011 0.000 0.309 184 V C -1.205 174.682 176.094 -0.345 0.000 1.114 184 V CA -0.207 61.787 62.300 -0.509 0.000 0.940 184 V CB 2.393 33.459 31.823 -1.262 0.000 1.021 184 V HN 1.101 nan 8.190 nan 0.000 0.426 185 T N 5.655 120.040 114.554 -0.280 0.000 2.791 185 T HA 0.657 5.013 4.350 0.011 0.000 0.288 185 T C -0.628 173.964 174.700 -0.179 0.000 0.999 185 T CA -0.281 61.706 62.100 -0.187 0.000 0.952 185 T CB 1.151 69.935 68.868 -0.140 0.000 0.938 185 T HN 0.999 nan 8.240 nan 0.000 0.444 186 V N 2.709 122.532 119.914 -0.152 0.000 2.864 186 V HA 0.811 4.938 4.120 0.011 0.000 0.314 186 V C -2.984 173.062 176.094 -0.080 0.000 1.073 186 V CA -3.297 58.931 62.300 -0.119 0.000 0.956 186 V CB 1.675 33.423 31.823 -0.125 0.000 1.023 186 V HN 0.469 nan 8.190 nan 0.000 0.435 187 P HA 0.345 nan 4.420 nan 0.000 0.276 187 P C 0.786 178.065 177.300 -0.036 0.000 1.244 187 P CA -0.163 62.911 63.100 -0.043 0.000 0.801 187 P CB 0.919 32.598 31.700 -0.036 0.000 1.006 188 S N 0.200 115.884 115.700 -0.027 0.000 2.407 188 S HA -0.181 4.295 4.470 0.011 0.000 0.235 188 S C 1.793 176.382 174.600 -0.018 0.000 1.036 188 S CA 1.979 60.166 58.200 -0.020 0.000 1.013 188 S CB -1.006 62.185 63.200 -0.014 0.000 0.820 188 S HN 0.510 nan 8.310 nan 0.000 0.476 189 S N 2.319 118.008 115.700 -0.018 0.000 2.356 189 S HA -0.049 4.427 4.470 0.011 0.000 0.223 189 S C -0.454 174.136 174.600 -0.017 0.000 1.032 189 S CA 1.168 59.358 58.200 -0.016 0.000 1.005 189 S CB -1.671 61.520 63.200 -0.016 0.000 0.867 189 S HN 0.409 nan 8.310 nan 0.000 0.449 190 P HA -0.045 nan 4.420 nan 0.000 0.219 190 P C 0.692 177.980 177.300 -0.019 0.000 1.146 190 P CA 1.118 64.204 63.100 -0.023 0.000 0.808 190 P CB 0.164 31.842 31.700 -0.036 0.000 0.779 191 R N -0.063 120.425 120.500 -0.019 0.000 2.561 191 R HA 0.259 4.605 4.340 0.011 0.000 0.297 191 R C -2.599 173.697 176.300 -0.006 0.000 0.969 191 R CA -2.351 53.741 56.100 -0.014 0.000 0.879 191 R CB 1.031 31.316 30.300 -0.025 0.000 1.178 191 R HN -0.057 nan 8.270 nan 0.000 0.445 192 P HA 0.180 nan 4.420 nan 0.000 0.259 192 P C 0.083 177.387 177.300 0.007 0.000 1.530 192 P CA -0.124 62.980 63.100 0.007 0.000 1.022 192 P CB 0.596 32.303 31.700 0.012 0.000 1.514 193 S N -0.234 115.467 115.700 0.003 0.000 2.354 193 S HA -0.090 4.387 4.470 0.011 0.000 0.219 193 S C 1.099 175.702 174.600 0.005 0.000 1.035 193 S CA 1.128 59.330 58.200 0.003 0.000 1.037 193 S CB -0.423 62.776 63.200 -0.001 0.000 0.956 193 S HN 0.251 nan 8.310 nan 0.000 0.428 194 E N 1.575 121.777 120.200 0.003 0.000 2.280 194 E HA 0.392 4.749 4.350 0.011 0.000 0.261 194 E C -0.077 176.532 176.600 0.014 0.000 1.088 194 E CA -0.133 56.271 56.400 0.007 0.000 0.915 194 E CB 0.963 30.665 29.700 0.003 0.000 1.141 194 E HN 0.437 nan 8.360 nan 0.000 0.433 195 T N -1.746 112.822 114.554 0.023 0.000 2.928 195 T HA 0.599 4.956 4.350 0.011 0.000 0.284 195 T C 0.048 174.779 174.700 0.052 0.000 1.008 195 T CA -0.837 61.286 62.100 0.037 0.000 1.057 195 T CB 1.113 70.005 68.868 0.041 0.000 1.018 195 T HN 0.098 nan 8.240 nan 0.000 0.493 196 V N 1.762 121.724 119.914 0.080 0.000 2.531 196 V HA 0.604 4.730 4.120 0.011 0.000 0.301 196 V C -0.188 176.039 176.094 0.222 0.000 1.034 196 V CA -0.696 61.683 62.300 0.133 0.000 0.865 196 V CB 1.986 33.851 31.823 0.070 0.000 0.995 196 V HN 1.146 nan 8.190 nan 0.000 0.424 197 T N 3.263 117.981 114.554 0.273 0.000 2.861 197 T HA 0.416 4.773 4.350 0.011 0.000 0.287 197 T C -0.255 174.543 174.700 0.163 0.000 1.003 197 T CA -0.430 61.788 62.100 0.196 0.000 0.977 197 T CB 1.320 70.245 68.868 0.095 0.000 0.996 197 T HN 0.989 nan 8.240 nan 0.000 0.448 198 c N 3.005 121.538 118.600 -0.112 0.000 2.350 198 c HA 0.770 5.347 4.570 0.011 0.000 0.348 198 c C -0.079 173.833 174.090 -0.296 0.000 1.260 198 c CA -1.136 54.869 56.329 -0.539 0.000 1.966 198 c CB -1.034 40.895 42.510 -0.969 0.000 2.380 198 c HN 0.878 nan 8.230 nan 0.000 0.535 199 N N 1.397 119.926 118.700 -0.285 0.000 2.372 199 N HA 0.703 5.450 4.740 0.011 0.000 0.291 199 N C -1.286 174.100 175.510 -0.206 0.000 1.024 199 N CA -0.558 52.386 53.050 -0.176 0.000 0.873 199 N CB 1.970 40.390 38.487 -0.111 0.000 1.206 199 N HN 0.656 nan 8.380 nan 0.000 0.486 200 V N 0.822 120.633 119.914 -0.172 0.000 2.569 200 V HA 0.794 4.920 4.120 0.011 0.000 0.301 200 V C -0.685 175.328 176.094 -0.135 0.000 1.044 200 V CA -0.777 61.416 62.300 -0.178 0.000 0.874 200 V CB 1.408 33.106 31.823 -0.208 0.000 1.002 200 V HN 0.840 nan 8.190 nan 0.000 0.424 201 A N 2.985 125.733 122.820 -0.121 0.000 2.355 201 A HA 0.804 5.130 4.320 0.011 0.000 0.324 201 A C -0.689 176.853 177.584 -0.070 0.000 1.117 201 A CA -0.491 51.497 52.037 -0.082 0.000 0.785 201 A CB 1.141 20.097 19.000 -0.074 0.000 1.254 201 A HN 0.980 nan 8.150 nan 0.000 0.453 202 H N 3.785 122.765 119.070 -0.150 0.000 2.716 202 H HA 0.291 4.853 4.556 0.011 0.000 0.260 202 H C -2.431 172.841 175.328 -0.093 0.000 1.280 202 H CA -1.604 54.350 56.048 -0.157 0.000 1.506 202 H CB 1.592 31.253 29.762 -0.169 0.000 1.514 202 H HN 0.341 nan 8.280 nan 0.000 0.502 203 P HA -0.201 nan 4.420 nan 0.000 0.216 203 P C 1.524 178.737 177.300 -0.145 0.000 1.157 203 P CA 2.340 65.352 63.100 -0.147 0.000 0.880 203 P CB 0.154 31.765 31.700 -0.148 0.000 0.791 204 A N -0.080 122.570 122.820 -0.283 0.000 1.927 204 A HA -0.246 4.080 4.320 0.011 0.000 0.220 204 A C 2.158 179.743 177.584 0.001 0.000 1.185 204 A CA 2.796 54.722 52.037 -0.184 0.000 0.639 204 A CB -1.556 17.250 19.000 -0.322 0.000 0.820 204 A HN 0.396 nan 8.150 nan 0.000 0.451 205 S N -2.129 113.667 115.700 0.160 0.000 2.557 205 S HA 0.332 4.809 4.470 0.011 0.000 0.223 205 S C 0.479 175.132 174.600 0.089 0.000 0.969 205 S CA 0.614 58.917 58.200 0.171 0.000 0.927 205 S CB -0.191 63.155 63.200 0.243 0.000 0.806 205 S HN 0.816 nan 8.310 nan 0.000 0.489 206 S N 1.221 116.952 115.700 0.051 0.000 3.608 206 S HA -0.119 4.358 4.470 0.011 0.000 0.382 206 S C -0.219 174.394 174.600 0.021 0.000 0.945 206 S CA 0.787 58.998 58.200 0.019 0.000 1.256 206 S CB -2.014 61.192 63.200 0.010 0.000 0.913 206 S HN 0.750 nan 8.310 nan 0.000 0.518 207 T N 2.457 117.030 114.554 0.032 0.000 2.809 207 T HA 0.484 4.841 4.350 0.011 0.000 0.284 207 T C -0.189 174.501 174.700 -0.016 0.000 0.992 207 T CA -0.689 61.416 62.100 0.009 0.000 0.957 207 T CB 1.497 70.374 68.868 0.015 0.000 0.942 207 T HN 0.239 nan 8.240 nan 0.000 0.439 208 K N 2.163 122.545 120.400 -0.032 0.000 2.324 208 K HA 0.797 5.124 4.320 0.011 0.000 0.253 208 K C -1.314 175.252 176.600 -0.056 0.000 0.932 208 K CA -0.849 55.409 56.287 -0.048 0.000 0.799 208 K CB 2.432 34.908 32.500 -0.040 0.000 1.154 208 K HN 0.286 nan 8.250 nan 0.000 0.425 209 V N 2.599 122.468 119.914 -0.076 0.000 2.808 209 V HA 0.334 4.461 4.120 0.011 0.000 0.308 209 V C -1.310 174.730 176.094 -0.089 0.000 1.099 209 V CA -0.934 61.318 62.300 -0.081 0.000 0.920 209 V CB 2.290 34.050 31.823 -0.105 0.000 1.014 209 V HN 0.796 nan 8.190 nan 0.000 0.425 210 D N 3.799 124.158 120.400 -0.067 0.000 2.780 210 D HA 0.498 5.144 4.640 0.011 0.000 0.242 210 D C -1.115 175.159 176.300 -0.043 0.000 1.135 210 D CA -0.715 53.246 54.000 -0.065 0.000 0.859 210 D CB 2.885 43.661 40.800 -0.039 0.000 1.530 210 D HN 0.239 nan 8.370 nan 0.000 0.493 211 K N 1.715 122.091 120.400 -0.040 0.000 2.426 211 K HA 0.298 4.624 4.320 0.011 0.000 0.254 211 K C -0.413 176.209 176.600 0.035 0.000 0.936 211 K CA -0.654 55.633 56.287 -0.001 0.000 0.801 211 K CB 2.838 35.336 32.500 -0.004 0.000 1.139 211 K HN 0.256 nan 8.250 nan 0.000 0.424 212 K N 2.474 122.905 120.400 0.051 0.000 2.276 212 K HA 0.274 4.600 4.320 0.011 0.000 0.283 212 K C 0.105 176.762 176.600 0.096 0.000 1.044 212 K CA -0.763 55.568 56.287 0.074 0.000 0.944 212 K CB 0.551 33.085 32.500 0.056 0.000 1.012 212 K HN 0.234 nan 8.250 nan 0.000 0.472 213 I N 3.379 124.028 120.570 0.132 0.000 2.337 213 I HA 0.045 4.222 4.170 0.011 0.000 0.291 213 I C -0.165 176.002 176.117 0.084 0.000 1.046 213 I CA -0.173 61.203 61.300 0.128 0.000 1.324 213 I CB 1.048 39.158 38.000 0.183 0.000 1.409 213 I HN 0.265 nan 8.210 nan 0.000 0.494 214 V N 9.091 129.047 119.914 0.069 0.000 2.581 214 V HA 0.541 4.668 4.120 0.011 0.000 0.303 214 V C -1.873 174.247 176.094 0.043 0.000 1.041 214 V CA -1.472 60.858 62.300 0.050 0.000 0.907 214 V CB 2.124 33.974 31.823 0.045 0.000 0.994 214 V HN 0.648 nan 8.190 nan 0.000 0.442 215 P HA 0.290 nan 4.420 nan 0.000 0.274 215 P C -0.673 176.641 177.300 0.024 0.000 1.237 215 P CA -0.495 62.621 63.100 0.027 0.000 0.793 215 P CB 0.885 32.596 31.700 0.020 0.000 0.977 216 R N 0.979 121.491 120.500 0.020 0.000 2.531 216 R HA 0.229 4.576 4.340 0.011 0.000 0.273 216 R C 0.118 176.425 176.300 0.012 0.000 1.070 216 R CA -0.399 55.711 56.100 0.017 0.000 1.112 216 R CB 0.379 30.688 30.300 0.015 0.000 1.049 216 R HN 0.571 nan 8.270 nan 0.000 0.508 217 D N 1.390 121.796 120.400 0.010 0.000 2.192 217 D HA 0.441 5.087 4.640 0.011 0.000 0.246 217 D C 0.031 176.334 176.300 0.005 0.000 1.042 217 D CA -0.543 53.462 54.000 0.008 0.000 0.847 217 D CB 1.266 42.071 40.800 0.009 0.000 1.186 217 D HN 0.727 nan 8.370 nan 0.000 0.461 218 C N 0.000 119.303 119.300 0.005 0.000 2.653 218 C HA 0.000 4.466 4.460 0.011 0.000 0.325 218 C CA 0.000 59.020 59.018 0.004 0.000 1.963 218 C CB 0.000 27.742 27.740 0.003 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568