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 1rkv_1_A DATA FIRST_RESID 0 DATA SEQUENCE DMEIACLDLE GVLVPEIWIA FAEKTGIDAL KATTRDIPDY DVLMKQRLRI DATA SEQUENCE LDEHGLKLGD IQEVIATLKP LEGAVEFVDW LRERFQVVIL SDTFYEFSQP DATA SEQUENCE LMRQLGFPTL LCHKLEIDDS DRVVGYQLRQ KDPKRQSVIA FKSLYYRVIA DATA SEQUENCE AGDSYNDTTM LSEAHAGILF HAPENVIREF PQFPAVHTYE DLKREFLKAS DATA SEQUENCE SRSLSL 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.306 176.300 0.010 0.000 2.045 0 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 0 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 1 M N 1.547 121.164 119.600 0.028 0.000 2.219 1 M HA 0.536 5.017 4.480 0.001 0.000 0.353 1 M C -0.029 176.390 176.300 0.199 0.000 1.304 1 M CA 0.282 55.627 55.300 0.074 0.000 1.115 1 M CB 0.474 33.130 32.600 0.094 0.000 1.664 1 M HN 0.493 nan 8.290 nan 0.000 0.459 2 E N 3.906 124.240 120.200 0.223 0.000 2.235 2 E HA 0.584 4.935 4.350 0.001 0.000 0.265 2 E C -1.091 175.651 176.600 0.236 0.000 0.940 2 E CA -0.615 55.960 56.400 0.292 0.000 0.819 2 E CB 1.809 31.731 29.700 0.371 0.000 1.206 2 E HN 0.678 nan 8.360 nan 0.000 0.409 3 I N 1.607 122.228 120.570 0.084 0.000 2.392 3 I HA 0.408 4.578 4.170 0.001 0.000 0.295 3 I C -0.431 175.648 176.117 -0.062 0.000 0.985 3 I CA -0.656 60.554 61.300 -0.149 0.000 1.221 3 I CB 1.447 39.149 38.000 -0.496 0.000 1.366 3 I HN 0.474 nan 8.210 nan 0.000 0.467 4 A N 6.108 128.861 122.820 -0.112 0.000 2.256 4 A HA 0.500 4.821 4.320 0.001 0.000 0.317 4 A C -0.758 176.772 177.584 -0.090 0.000 1.318 4 A CA -0.338 51.631 52.037 -0.114 0.000 0.894 4 A CB 0.376 19.116 19.000 -0.432 0.000 1.165 4 A HN 0.784 nan 8.150 nan 0.000 0.525 5 C N 3.670 122.967 119.300 -0.005 0.000 2.273 5 C HA 0.608 5.069 4.460 0.001 0.000 0.328 5 C C 0.115 175.137 174.990 0.054 0.000 1.275 5 C CA -0.362 58.657 59.018 0.002 0.000 1.704 5 C CB -0.838 26.917 27.740 0.024 0.000 2.326 5 C HN 0.744 nan 8.230 nan 0.000 0.517 6 L N 2.954 124.204 121.223 0.045 0.000 2.346 6 L HA 0.442 4.783 4.340 0.001 0.000 0.276 6 L C -0.044 176.857 176.870 0.051 0.000 1.006 6 L CA -0.355 54.532 54.840 0.078 0.000 0.817 6 L CB 1.429 43.548 42.059 0.100 0.000 1.272 6 L HN 0.573 nan 8.230 nan 0.000 0.421 7 D N 0.984 121.414 120.400 0.049 0.000 2.357 7 D HA 0.133 4.773 4.640 0.001 0.000 0.242 7 D C 0.317 176.653 176.300 0.059 0.000 1.153 7 D CA -0.176 53.842 54.000 0.031 0.000 0.918 7 D CB 1.349 42.164 40.800 0.025 0.000 1.181 7 D HN 0.346 nan 8.370 nan 0.000 0.435 8 L N 1.582 122.831 121.223 0.043 0.000 2.194 8 L HA 0.317 4.657 4.340 0.001 0.000 0.197 8 L C 0.229 177.146 176.870 0.079 0.000 1.106 8 L CA 1.008 55.884 54.840 0.060 0.000 0.785 8 L CB -0.659 41.421 42.059 0.036 0.000 0.960 8 L HN 0.488 nan 8.230 nan 0.000 0.465 9 E N -0.249 119.989 120.200 0.064 0.000 2.324 9 E HA 0.386 4.737 4.350 0.001 0.000 0.271 9 E C 0.682 177.325 176.600 0.071 0.000 1.028 9 E CA 0.592 57.034 56.400 0.071 0.000 0.890 9 E CB 0.222 29.964 29.700 0.071 0.000 1.004 9 E HN 0.572 nan 8.360 nan 0.000 0.431 10 G N 1.872 110.711 108.800 0.064 0.000 2.195 10 G HA2 -0.286 3.675 3.960 0.001 0.000 0.246 10 G HA3 -0.286 3.675 3.960 0.001 0.000 0.246 10 G C 0.728 175.694 174.900 0.110 0.000 0.984 10 G CA 0.305 45.428 45.100 0.039 0.000 0.633 10 G HN 0.450 nan 8.290 nan 0.000 0.525 11 V N -0.303 119.731 119.914 0.200 0.000 2.996 11 V HA 0.391 4.511 4.120 0.001 0.000 0.235 11 V C 2.239 178.559 176.094 0.376 0.000 1.205 11 V CA 1.540 64.068 62.300 0.381 0.000 1.225 11 V CB 0.264 32.254 31.823 0.278 0.000 0.995 11 V HN 0.263 nan 8.190 nan 0.000 0.484 12 L N -0.063 121.304 121.223 0.240 0.000 2.577 12 L HA 0.362 4.703 4.340 0.001 0.000 0.225 12 L C 0.424 177.384 176.870 0.149 0.000 1.053 12 L CA 0.414 55.381 54.840 0.211 0.000 0.866 12 L CB 1.139 43.285 42.059 0.145 0.000 1.132 12 L HN 0.335 nan 8.230 nan 0.000 0.486 13 V N -4.642 115.340 119.914 0.113 0.000 3.130 13 V HA 0.660 4.780 4.120 0.001 0.000 0.310 13 V C -2.860 173.271 176.094 0.060 0.000 1.158 13 V CA -2.380 59.966 62.300 0.077 0.000 1.029 13 V CB 1.718 33.580 31.823 0.065 0.000 1.057 13 V HN -0.189 nan 8.190 nan 0.000 0.436 14 P HA 0.213 nan 4.420 nan 0.000 0.272 14 P C -0.692 176.636 177.300 0.046 0.000 1.240 14 P CA -0.103 63.013 63.100 0.026 0.000 0.791 14 P CB 0.252 31.961 31.700 0.015 0.000 0.978 15 E N 1.256 121.484 120.200 0.046 0.000 2.406 15 E HA -0.011 4.339 4.350 0.001 0.000 0.258 15 E C 1.207 177.862 176.600 0.091 0.000 1.043 15 E CA 0.425 56.873 56.400 0.080 0.000 0.929 15 E CB 0.062 29.811 29.700 0.082 0.000 0.969 15 E HN 0.359 nan 8.360 nan 0.000 0.462 16 I N 2.641 123.284 120.570 0.122 0.000 2.193 16 I HA -0.222 3.949 4.170 0.001 0.000 0.240 16 I C 2.340 178.505 176.117 0.079 0.000 1.084 16 I CA 0.833 62.193 61.300 0.099 0.000 1.365 16 I CB -0.249 37.828 38.000 0.128 0.000 1.064 16 I HN 0.623 nan 8.210 nan 0.000 0.410 17 W N 2.221 123.524 121.300 0.005 0.000 2.318 17 W HA -0.268 4.391 4.660 -0.001 0.000 0.313 17 W C 2.299 178.862 176.519 0.074 0.000 1.221 17 W CA 1.753 59.099 57.345 0.001 0.000 1.266 17 W CB -0.299 29.183 29.460 0.036 0.000 1.150 17 W HN 0.075 nan 8.180 nan 0.000 0.496 18 I N 1.818 122.460 120.570 0.120 0.000 2.163 18 I HA -0.286 3.885 4.170 0.001 0.000 0.243 18 I C 2.849 178.894 176.117 -0.120 0.000 1.085 18 I CA 2.361 63.672 61.300 0.020 0.000 1.347 18 I CB -1.446 36.614 38.000 0.099 0.000 1.044 18 I HN -0.008 nan 8.210 nan 0.000 0.408 19 A N 0.062 122.839 122.820 -0.073 0.000 1.902 19 A HA -0.234 4.087 4.320 0.001 0.000 0.217 19 A C 2.322 179.811 177.584 -0.159 0.000 1.181 19 A CA 1.613 53.596 52.037 -0.089 0.000 0.623 19 A CB -1.145 17.835 19.000 -0.033 0.000 0.818 19 A HN 0.451 nan 8.150 nan 0.000 0.443 20 F N 1.322 121.066 119.950 -0.343 0.000 2.095 20 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 20 F C 2.458 177.956 175.800 -0.503 0.000 1.104 20 F CA 1.348 59.085 58.000 -0.439 0.000 1.232 20 F CB -0.715 37.910 39.000 -0.625 0.000 0.987 20 F HN 0.246 nan 8.300 nan 0.000 0.475 21 A N 0.371 122.627 122.820 -0.941 0.000 1.883 21 A HA -0.242 4.079 4.320 0.001 0.000 0.217 21 A C 2.126 179.371 177.584 -0.563 0.000 1.186 21 A CA 2.026 53.530 52.037 -0.888 0.000 0.624 21 A CB -1.072 17.573 19.000 -0.591 0.000 0.822 21 A HN 0.619 nan 8.150 nan 0.000 0.444 22 E N -0.262 119.713 120.200 -0.375 0.000 2.085 22 E HA -0.209 4.142 4.350 0.001 0.000 0.194 22 E C 2.030 178.470 176.600 -0.267 0.000 0.994 22 E CA 1.424 57.673 56.400 -0.251 0.000 0.801 22 E CB -0.185 29.416 29.700 -0.164 0.000 0.743 22 E HN 0.593 nan 8.360 nan 0.000 0.453 23 K N 0.147 120.358 120.400 -0.315 0.000 2.211 23 K HA -0.100 4.220 4.320 0.001 0.000 0.203 23 K C 2.363 178.783 176.600 -0.300 0.000 1.050 23 K CA 1.602 57.732 56.287 -0.261 0.000 0.945 23 K CB -0.086 32.286 32.500 -0.212 0.000 0.732 23 K HN 0.228 nan 8.250 nan 0.000 0.451 24 T N -3.135 111.138 114.554 -0.468 0.000 3.043 24 T HA 0.069 4.420 4.350 0.001 0.000 0.263 24 T C 1.553 176.086 174.700 -0.279 0.000 1.094 24 T CA 0.761 62.614 62.100 -0.412 0.000 1.127 24 T CB 0.074 68.576 68.868 -0.609 0.000 0.905 24 T HN 0.328 nan 8.240 nan 0.000 0.490 25 G N 1.487 110.130 108.800 -0.261 0.000 2.162 25 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 25 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 25 G C 0.069 174.867 174.900 -0.170 0.000 0.976 25 G CA 0.238 45.232 45.100 -0.177 0.000 0.655 25 G HN 0.683 nan 8.290 nan 0.000 0.533 26 I N 1.260 121.685 120.570 -0.242 0.000 2.291 26 I HA 0.209 4.380 4.170 0.001 0.000 0.292 26 I C 1.417 177.427 176.117 -0.179 0.000 1.064 26 I CA -0.080 61.074 61.300 -0.245 0.000 1.269 26 I CB 1.130 38.866 38.000 -0.441 0.000 1.418 26 I HN 0.150 nan 8.210 nan 0.000 0.485 27 D N 5.350 125.689 120.400 -0.102 0.000 2.123 27 D HA -0.214 4.426 4.640 0.001 0.000 0.196 27 D C 2.160 178.442 176.300 -0.030 0.000 0.992 27 D CA 1.747 55.712 54.000 -0.058 0.000 0.833 27 D CB 0.390 41.173 40.800 -0.028 0.000 0.954 27 D HN 0.653 nan 8.370 nan 0.000 0.455 28 A N -0.122 122.684 122.820 -0.023 0.000 2.076 28 A HA -0.078 4.243 4.320 0.001 0.000 0.220 28 A C 2.180 179.797 177.584 0.054 0.000 1.160 28 A CA 0.749 52.800 52.037 0.023 0.000 0.653 28 A CB -0.656 18.378 19.000 0.058 0.000 0.801 28 A HN 0.416 nan 8.150 nan 0.000 0.455 29 L N -1.330 119.906 121.223 0.022 0.000 2.554 29 L HA -0.022 4.319 4.340 0.001 0.000 0.226 29 L C 1.767 178.807 176.870 0.284 0.000 1.137 29 L CA 0.689 55.630 54.840 0.167 0.000 0.863 29 L CB -0.155 41.893 42.059 -0.019 0.000 0.985 29 L HN 0.353 nan 8.230 nan 0.000 0.451 30 K N 0.438 120.918 120.400 0.133 0.000 2.444 30 K HA 0.175 4.495 4.320 0.001 0.000 0.193 30 K C 0.920 177.621 176.600 0.169 0.000 1.024 30 K CA -0.149 56.225 56.287 0.145 0.000 1.077 30 K CB 0.211 32.729 32.500 0.031 0.000 0.833 30 K HN 0.157 nan 8.250 nan 0.000 0.517 31 A N 2.077 124.984 122.820 0.146 0.000 2.531 31 A HA 0.106 4.426 4.320 0.001 0.000 0.236 31 A C 0.663 178.302 177.584 0.092 0.000 1.062 31 A CA 0.230 52.321 52.037 0.089 0.000 0.760 31 A CB 0.034 19.065 19.000 0.051 0.000 0.995 31 A HN 0.330 nan 8.150 nan 0.000 0.501 32 T N -2.169 112.423 114.554 0.063 0.000 2.807 32 T HA 0.522 4.873 4.350 0.001 0.000 0.277 32 T C 1.202 175.920 174.700 0.031 0.000 1.006 32 T CA 0.212 62.347 62.100 0.058 0.000 1.006 32 T CB 0.575 69.489 68.868 0.076 0.000 1.274 32 T HN 1.032 nan 8.240 nan 0.000 0.569 33 T N -1.250 113.330 114.554 0.044 0.000 2.977 33 T HA -0.046 4.304 4.350 0.001 0.000 0.271 33 T C 1.707 176.428 174.700 0.034 0.000 1.105 33 T CA 0.567 62.695 62.100 0.047 0.000 1.116 33 T CB -0.410 68.501 68.868 0.071 0.000 0.878 33 T HN 0.599 nan 8.240 nan 0.000 0.509 34 R N 1.045 121.564 120.500 0.032 0.000 2.119 34 R HA 0.030 4.370 4.340 0.001 0.000 0.222 34 R C 1.887 178.199 176.300 0.020 0.000 1.088 34 R CA 1.333 57.447 56.100 0.024 0.000 0.984 34 R CB -0.138 30.176 30.300 0.024 0.000 0.884 34 R HN 0.521 nan 8.270 nan 0.000 0.447 35 D N 0.231 120.644 120.400 0.022 0.000 2.183 35 D HA 0.047 4.688 4.640 0.001 0.000 0.205 35 D C 0.591 176.898 176.300 0.012 0.000 0.962 35 D CA 0.989 55.000 54.000 0.017 0.000 0.849 35 D CB 0.535 41.348 40.800 0.022 0.000 0.978 35 D HN 0.152 nan 8.370 nan 0.000 0.488 36 I N 0.982 121.558 120.570 0.009 0.000 2.560 36 I HA 0.117 4.288 4.170 0.001 0.000 0.278 36 I C -2.158 173.967 176.117 0.014 0.000 1.089 36 I CA -1.653 59.649 61.300 0.003 0.000 1.086 36 I CB 2.872 40.862 38.000 -0.017 0.000 1.202 36 I HN -0.330 nan 8.210 nan 0.000 0.471 37 P HA -0.130 nan 4.420 nan 0.000 0.218 37 P C 0.300 177.634 177.300 0.057 0.000 1.149 37 P CA 1.073 64.195 63.100 0.037 0.000 0.817 37 P CB 0.166 31.882 31.700 0.027 0.000 0.785 38 D N -1.142 119.285 120.400 0.046 0.000 2.338 38 D HA -0.066 4.575 4.640 0.001 0.000 0.255 38 D C 0.717 177.063 176.300 0.076 0.000 1.237 38 D CA -0.264 53.775 54.000 0.064 0.000 0.883 38 D CB 0.193 41.018 40.800 0.041 0.000 1.087 38 D HN 0.033 nan 8.370 nan 0.000 0.485 39 Y N 3.932 124.226 120.300 -0.010 0.000 2.165 39 Y HA -0.258 4.294 4.550 0.003 0.000 0.286 39 Y C 1.729 177.605 175.900 -0.040 0.000 1.155 39 Y CA 2.168 60.245 58.100 -0.038 0.000 1.164 39 Y CB 0.019 38.462 38.460 -0.028 0.000 0.978 39 Y HN 0.480 nan 8.280 nan 0.000 0.513 40 D N -0.965 119.463 120.400 0.048 0.000 2.117 40 D HA -0.160 4.480 4.640 0.001 0.000 0.198 40 D C 2.131 178.401 176.300 -0.050 0.000 0.982 40 D CA 1.477 55.505 54.000 0.047 0.000 0.828 40 D CB -0.151 40.742 40.800 0.155 0.000 0.967 40 D HN 0.227 nan 8.370 nan 0.000 0.464 41 V N 0.495 120.385 119.914 -0.040 0.000 2.358 41 V HA -0.167 3.953 4.120 0.001 0.000 0.246 41 V C 2.435 178.464 176.094 -0.109 0.000 1.047 41 V CA 1.294 63.566 62.300 -0.047 0.000 1.035 41 V CB -0.526 31.286 31.823 -0.018 0.000 0.658 41 V HN 0.281 nan 8.190 nan 0.000 0.452 42 L N -0.504 120.617 121.223 -0.169 0.000 2.017 42 L HA -0.149 4.192 4.340 0.001 0.000 0.208 42 L C 2.324 178.982 176.870 -0.353 0.000 1.073 42 L CA 2.137 56.836 54.840 -0.234 0.000 0.745 42 L CB -0.609 41.303 42.059 -0.244 0.000 0.894 42 L HN 0.157 nan 8.230 nan 0.000 0.432 43 M N -0.527 118.752 119.600 -0.534 0.000 2.117 43 M HA -0.200 4.281 4.480 0.001 0.000 0.262 43 M C 2.232 178.366 176.300 -0.277 0.000 1.065 43 M CA 1.620 56.568 55.300 -0.586 0.000 1.114 43 M CB -1.038 30.955 32.600 -1.012 0.000 1.361 43 M HN 0.293 nan 8.290 nan 0.000 0.408 44 K N -0.151 120.164 120.400 -0.142 0.000 2.057 44 K HA -0.212 4.109 4.320 0.001 0.000 0.207 44 K C 2.076 178.647 176.600 -0.048 0.000 1.049 44 K CA 1.371 57.632 56.287 -0.044 0.000 0.931 44 K CB -0.234 32.262 32.500 -0.007 0.000 0.714 44 K HN 0.423 nan 8.250 nan 0.000 0.440 45 Q N 1.193 120.952 119.800 -0.069 0.000 2.050 45 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 45 Q C 2.043 178.034 176.000 -0.016 0.000 0.980 45 Q CA 1.416 57.199 55.803 -0.033 0.000 0.840 45 Q CB 0.103 28.818 28.738 -0.039 0.000 0.898 45 Q HN 0.206 nan 8.270 nan 0.000 0.424 46 R N 0.008 120.454 120.500 -0.089 0.000 2.083 46 R HA -0.137 4.204 4.340 0.001 0.000 0.237 46 R C 2.469 178.807 176.300 0.064 0.000 1.137 46 R CA 1.663 57.736 56.100 -0.046 0.000 0.951 46 R CB -0.403 29.670 30.300 -0.378 0.000 0.851 46 R HN 0.336 nan 8.270 nan 0.000 0.434 47 L N 0.082 121.306 121.223 0.002 0.000 2.046 47 L HA -0.200 4.141 4.340 0.001 0.000 0.208 47 L C 2.797 179.714 176.870 0.079 0.000 1.077 47 L CA 1.501 56.371 54.840 0.051 0.000 0.747 47 L CB -0.555 41.514 42.059 0.016 0.000 0.896 47 L HN 0.257 nan 8.230 nan 0.000 0.432 48 R N 0.888 121.424 120.500 0.060 0.000 2.073 48 R HA -0.164 4.177 4.340 0.001 0.000 0.234 48 R C 2.285 178.652 176.300 0.112 0.000 1.134 48 R CA 1.546 57.687 56.100 0.069 0.000 0.952 48 R CB -0.223 30.106 30.300 0.048 0.000 0.850 48 R HN 0.274 nan 8.270 nan 0.000 0.433 49 I N 0.828 121.482 120.570 0.141 0.000 2.315 49 I HA -0.273 3.897 4.170 0.001 0.000 0.248 49 I C 2.205 178.488 176.117 0.275 0.000 1.117 49 I CA 0.979 62.410 61.300 0.218 0.000 1.404 49 I CB -0.183 37.929 38.000 0.186 0.000 1.071 49 I HN 0.230 nan 8.210 nan 0.000 0.419 50 L N 0.403 121.769 121.223 0.238 0.000 2.042 50 L HA -0.276 4.065 4.340 0.001 0.000 0.210 50 L C 2.224 179.219 176.870 0.208 0.000 1.076 50 L CA 1.756 56.745 54.840 0.249 0.000 0.749 50 L CB -0.592 41.626 42.059 0.266 0.000 0.893 50 L HN 0.286 nan 8.230 nan 0.000 0.432 51 D N -0.135 120.359 120.400 0.157 0.000 2.144 51 D HA -0.193 4.448 4.640 0.001 0.000 0.200 51 D C 2.032 178.387 176.300 0.092 0.000 0.978 51 D CA 1.067 55.133 54.000 0.110 0.000 0.833 51 D CB 0.140 40.987 40.800 0.078 0.000 0.961 51 D HN 0.267 nan 8.370 nan 0.000 0.470 52 E N -1.068 119.191 120.200 0.099 0.000 2.204 52 E HA -0.147 4.203 4.350 0.001 0.000 0.195 52 E C 1.213 177.757 176.600 -0.094 0.000 0.990 52 E CA 0.705 57.108 56.400 0.005 0.000 0.821 52 E CB 0.010 29.712 29.700 0.002 0.000 0.750 52 E HN 0.566 nan 8.360 nan 0.000 0.477 53 H N -1.020 118.079 119.070 0.049 0.000 2.549 53 H HA 0.153 4.711 4.556 0.004 0.000 0.279 53 H C 0.952 176.308 175.328 0.046 0.000 1.018 53 H CA 0.520 56.593 56.048 0.042 0.000 1.175 53 H CB 0.955 30.742 29.762 0.042 0.000 1.485 53 H HN 0.260 nan 8.280 nan 0.000 0.543 54 G N 1.715 110.588 108.800 0.121 0.000 2.249 54 G HA2 -0.282 3.678 3.960 0.001 0.000 0.273 54 G HA3 -0.282 3.678 3.960 0.001 0.000 0.273 54 G C 0.119 175.086 174.900 0.112 0.000 1.036 54 G CA -0.000 45.156 45.100 0.093 0.000 0.824 54 G HN 0.323 nan 8.290 nan 0.000 0.504 55 L N 0.478 121.789 121.223 0.147 0.000 2.288 55 L HA 0.349 4.690 4.340 0.001 0.000 0.283 55 L C 1.000 177.950 176.870 0.133 0.000 1.072 55 L CA -0.488 54.443 54.840 0.153 0.000 0.862 55 L CB 0.584 42.770 42.059 0.213 0.000 1.245 55 L HN 0.128 nan 8.230 nan 0.000 0.432 56 K N 1.303 121.764 120.400 0.102 0.000 2.127 56 K HA 0.160 4.480 4.320 0.001 0.000 0.240 56 K C 0.886 177.537 176.600 0.085 0.000 1.024 56 K CA -0.861 55.476 56.287 0.084 0.000 0.918 56 K CB 1.127 33.666 32.500 0.065 0.000 1.108 56 K HN 0.229 nan 8.250 nan 0.000 0.485 57 L N 1.929 123.197 121.223 0.075 0.000 2.021 57 L HA -0.175 4.165 4.340 0.001 0.000 0.215 57 L C 1.963 178.877 176.870 0.073 0.000 1.074 57 L CA 2.425 57.311 54.840 0.077 0.000 0.760 57 L CB -1.170 40.928 42.059 0.064 0.000 0.889 57 L HN 0.934 nan 8.230 nan 0.000 0.433 58 G N -1.195 107.644 108.800 0.064 0.000 2.440 58 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 58 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 58 G C 1.285 176.225 174.900 0.067 0.000 1.154 58 G CA 0.913 46.050 45.100 0.062 0.000 0.767 58 G HN 0.493 nan 8.290 nan 0.000 0.552 59 D N 0.628 121.073 120.400 0.075 0.000 2.117 59 D HA -0.059 4.582 4.640 0.001 0.000 0.198 59 D C 2.587 178.953 176.300 0.111 0.000 0.982 59 D CA 0.499 54.553 54.000 0.090 0.000 0.828 59 D CB -0.120 40.740 40.800 0.100 0.000 0.967 59 D HN 0.375 nan 8.370 nan 0.000 0.464 60 I N 1.098 121.718 120.570 0.082 0.000 2.179 60 I HA -0.285 3.886 4.170 0.001 0.000 0.242 60 I C 2.495 178.593 176.117 -0.033 0.000 1.088 60 I CA 1.186 62.464 61.300 -0.037 0.000 1.357 60 I CB -0.275 37.611 38.000 -0.191 0.000 1.051 60 I HN -0.047 nan 8.210 nan 0.000 0.409 61 Q N 0.275 120.094 119.800 0.032 0.000 2.170 61 Q HA -0.218 4.123 4.340 0.001 0.000 0.203 61 Q C 2.071 178.110 176.000 0.065 0.000 0.976 61 Q CA 1.203 57.043 55.803 0.061 0.000 0.858 61 Q CB -0.110 28.681 28.738 0.089 0.000 0.907 61 Q HN 0.540 nan 8.270 nan 0.000 0.433 62 E N -0.011 120.230 120.200 0.069 0.000 2.051 62 E HA -0.169 4.182 4.350 0.001 0.000 0.192 62 E C 2.074 178.715 176.600 0.068 0.000 0.991 62 E CA 1.301 57.739 56.400 0.064 0.000 0.799 62 E CB 0.122 29.859 29.700 0.061 0.000 0.748 62 E HN 0.137 nan 8.360 nan 0.000 0.449 63 V N 1.458 121.433 119.914 0.100 0.000 2.307 63 V HA -0.249 3.871 4.120 0.001 0.000 0.245 63 V C 2.246 178.401 176.094 0.101 0.000 1.045 63 V CA 1.457 63.827 62.300 0.117 0.000 1.024 63 V CB -0.357 31.610 31.823 0.240 0.000 0.651 63 V HN 0.291 nan 8.190 nan 0.000 0.449 64 I N 0.681 121.307 120.570 0.093 0.000 2.361 64 I HA -0.210 3.960 4.170 0.001 0.000 0.251 64 I C 2.555 178.703 176.117 0.050 0.000 1.133 64 I CA 1.320 62.655 61.300 0.058 0.000 1.413 64 I CB -0.576 37.436 38.000 0.021 0.000 1.073 64 I HN 0.298 nan 8.210 nan 0.000 0.424 65 A N 0.790 123.641 122.820 0.052 0.000 2.125 65 A HA -0.182 4.138 4.320 0.001 0.000 0.219 65 A C 2.288 179.889 177.584 0.028 0.000 1.156 65 A CA 1.977 54.039 52.037 0.042 0.000 0.671 65 A CB -0.956 18.071 19.000 0.045 0.000 0.794 65 A HN 0.551 nan 8.150 nan 0.000 0.459 66 T N -2.387 112.183 114.554 0.027 0.000 3.113 66 T HA 0.338 4.688 4.350 0.001 0.000 0.256 66 T C 0.599 175.305 174.700 0.009 0.000 1.131 66 T CA -0.105 62.004 62.100 0.014 0.000 1.074 66 T CB -0.498 68.376 68.868 0.009 0.000 0.944 66 T HN 0.243 nan 8.240 nan 0.000 0.516 67 L N 0.884 122.116 121.223 0.015 0.000 2.439 67 L HA 0.511 4.851 4.340 0.001 0.000 0.261 67 L C 0.460 177.336 176.870 0.010 0.000 1.153 67 L CA -0.624 54.223 54.840 0.012 0.000 0.808 67 L CB 0.790 42.861 42.059 0.020 0.000 1.126 67 L HN 0.072 nan 8.230 nan 0.000 0.460 68 K N 1.252 121.658 120.400 0.009 0.000 2.444 68 K HA 0.517 4.838 4.320 0.001 0.000 0.252 68 K C -2.548 174.061 176.600 0.015 0.000 0.993 68 K CA -1.836 54.455 56.287 0.007 0.000 0.847 68 K CB 1.880 34.383 32.500 0.004 0.000 1.340 68 K HN 0.211 nan 8.250 nan 0.000 0.446 69 P HA 0.084 nan 4.420 nan 0.000 0.272 69 P C -0.485 176.842 177.300 0.045 0.000 1.240 69 P CA -0.276 62.841 63.100 0.028 0.000 0.791 69 P CB 0.420 32.126 31.700 0.009 0.000 0.978 70 L N 0.484 121.756 121.223 0.082 0.000 2.483 70 L HA 0.046 4.387 4.340 0.001 0.000 0.275 70 L C 1.192 178.141 176.870 0.130 0.000 1.220 70 L CA -0.002 54.905 54.840 0.113 0.000 0.833 70 L CB -0.182 41.983 42.059 0.178 0.000 1.102 70 L HN 0.463 nan 8.230 nan 0.000 0.490 71 E N 1.353 121.629 120.200 0.125 0.000 2.493 71 E HA 0.121 4.472 4.350 0.001 0.000 0.255 71 E C 0.952 177.669 176.600 0.194 0.000 0.999 71 E CA 0.838 57.309 56.400 0.118 0.000 0.934 71 E CB 0.163 29.920 29.700 0.094 0.000 0.940 71 E HN 0.764 nan 8.360 nan 0.000 0.473 72 G N 3.104 111.941 108.800 0.062 0.000 2.234 72 G HA2 -0.375 3.586 3.960 0.001 0.000 0.235 72 G HA3 -0.375 3.586 3.960 0.001 0.000 0.235 72 G C 0.988 175.596 174.900 -0.488 0.000 0.997 72 G CA 0.346 45.417 45.100 -0.049 0.000 0.623 72 G HN 0.782 nan 8.290 nan 0.000 0.514 73 A N 0.243 122.807 122.820 -0.426 0.000 1.902 73 A HA 0.262 4.583 4.320 0.001 0.000 0.217 73 A C 2.599 180.065 177.584 -0.196 0.000 1.181 73 A CA 2.761 54.528 52.037 -0.451 0.000 0.623 73 A CB -0.582 18.375 19.000 -0.072 0.000 0.818 73 A HN 1.114 nan 8.150 nan 0.000 0.443 74 V N 0.304 120.149 119.914 -0.115 0.000 2.295 74 V HA -0.245 3.875 4.120 0.001 0.000 0.246 74 V C 2.697 178.750 176.094 -0.069 0.000 1.049 74 V CA 2.263 64.520 62.300 -0.072 0.000 1.024 74 V CB -0.640 31.153 31.823 -0.050 0.000 0.648 74 V HN 0.695 nan 8.190 nan 0.000 0.447 75 E N -0.257 119.902 120.200 -0.069 0.000 2.110 75 E HA -0.242 4.109 4.350 0.001 0.000 0.193 75 E C 2.128 178.718 176.600 -0.016 0.000 0.988 75 E CA 1.486 57.868 56.400 -0.030 0.000 0.804 75 E CB -0.223 29.469 29.700 -0.015 0.000 0.745 75 E HN 0.567 nan 8.360 nan 0.000 0.458 76 F N 1.064 120.859 119.950 -0.258 0.000 2.102 76 F HA -0.197 4.331 4.527 0.001 0.000 0.298 76 F C 2.220 177.975 175.800 -0.074 0.000 1.105 76 F CA 1.310 59.165 58.000 -0.242 0.000 1.239 76 F CB -0.456 38.211 39.000 -0.555 0.000 0.991 76 F HN -0.153 nan 8.300 nan 0.000 0.474 77 V N 0.613 120.400 119.914 -0.211 0.000 2.343 77 V HA -0.311 3.810 4.120 0.001 0.000 0.247 77 V C 2.099 178.069 176.094 -0.207 0.000 1.051 77 V CA 2.243 64.392 62.300 -0.252 0.000 1.036 77 V CB -0.794 30.970 31.823 -0.099 0.000 0.654 77 V HN 0.267 nan 8.190 nan 0.000 0.451 78 D N -1.236 119.097 120.400 -0.112 0.000 2.123 78 D HA -0.229 4.412 4.640 0.001 0.000 0.196 78 D C 1.660 177.922 176.300 -0.064 0.000 0.992 78 D CA 1.479 55.434 54.000 -0.074 0.000 0.833 78 D CB -0.342 40.439 40.800 -0.031 0.000 0.954 78 D HN 0.655 nan 8.370 nan 0.000 0.455 79 W N 0.887 122.038 121.300 -0.248 0.000 2.335 79 W HA -0.180 4.480 4.660 0.001 0.000 0.311 79 W C 2.036 178.389 176.519 -0.276 0.000 1.213 79 W CA 0.952 58.161 57.345 -0.226 0.000 1.274 79 W CB -0.449 28.886 29.460 -0.209 0.000 1.148 79 W HN -0.012 nan 8.180 nan 0.000 0.498 80 L N 1.377 122.503 121.223 -0.163 0.000 2.083 80 L HA -0.101 4.240 4.340 0.001 0.000 0.209 80 L C 2.469 179.204 176.870 -0.224 0.000 1.083 80 L CA 1.884 56.547 54.840 -0.294 0.000 0.752 80 L CB -0.763 40.932 42.059 -0.606 0.000 0.899 80 L HN -0.049 nan 8.230 nan 0.000 0.433 81 R N -0.604 119.765 120.500 -0.217 0.000 2.235 81 R HA -0.089 4.252 4.340 0.001 0.000 0.213 81 R C 1.765 177.948 176.300 -0.194 0.000 1.059 81 R CA 1.012 57.013 56.100 -0.165 0.000 0.997 81 R CB -0.166 30.056 30.300 -0.130 0.000 0.884 81 R HN 0.538 nan 8.270 nan 0.000 0.462 82 E N 0.011 120.049 120.200 -0.269 0.000 2.427 82 E HA -0.088 4.263 4.350 0.001 0.000 0.196 82 E C 1.399 177.773 176.600 -0.377 0.000 1.028 82 E CA 0.626 56.850 56.400 -0.294 0.000 0.864 82 E CB 0.280 29.781 29.700 -0.331 0.000 0.813 82 E HN 0.282 nan 8.360 nan 0.000 0.514 83 R N -1.129 119.093 120.500 -0.463 0.000 2.435 83 R HA 0.217 4.558 4.340 0.001 0.000 0.221 83 R C -0.126 175.655 176.300 -0.865 0.000 0.885 83 R CA 0.081 55.762 56.100 -0.698 0.000 1.018 83 R CB 0.830 30.551 30.300 -0.965 0.000 1.259 83 R HN -0.071 nan 8.270 nan 0.000 0.597 84 F N -0.075 119.721 119.950 -0.257 0.000 2.692 84 F HA 0.363 4.891 4.527 0.001 0.000 0.320 84 F C -0.358 175.330 175.800 -0.188 0.000 1.123 84 F CA -1.264 56.627 58.000 -0.183 0.000 0.961 84 F CB 1.080 39.975 39.000 -0.175 0.000 1.383 84 F HN -0.373 nan 8.300 nan 0.000 0.483 85 Q N 1.598 121.417 119.800 0.032 0.000 2.274 85 Q HA 0.471 4.812 4.340 0.001 0.000 0.256 85 Q C -0.834 175.084 176.000 -0.136 0.000 0.927 85 Q CA -0.439 55.303 55.803 -0.102 0.000 0.939 85 Q CB 1.877 30.494 28.738 -0.200 0.000 1.201 85 Q HN 0.378 nan 8.270 nan 0.000 0.426 86 V N 3.290 123.124 119.914 -0.133 0.000 2.394 86 V HA 0.477 4.597 4.120 0.001 0.000 0.282 86 V C -0.052 175.961 176.094 -0.134 0.000 1.031 86 V CA -0.614 61.601 62.300 -0.142 0.000 0.881 86 V CB 1.839 33.584 31.823 -0.130 0.000 0.982 86 V HN 0.463 nan 8.190 nan 0.000 0.451 87 V N 5.720 125.550 119.914 -0.140 0.000 2.638 87 V HA 0.517 4.638 4.120 0.001 0.000 0.306 87 V C -0.520 175.566 176.094 -0.014 0.000 1.052 87 V CA -0.625 61.631 62.300 -0.074 0.000 0.885 87 V CB 2.127 33.877 31.823 -0.121 0.000 0.999 87 V HN 0.581 nan 8.190 nan 0.000 0.424 88 I N 5.398 125.982 120.570 0.025 0.000 2.359 88 I HA 0.503 4.674 4.170 0.001 0.000 0.294 88 I C -0.225 175.907 176.117 0.024 0.000 0.987 88 I CA -0.416 60.901 61.300 0.028 0.000 1.225 88 I CB 1.392 39.415 38.000 0.038 0.000 1.366 88 I HN 0.398 nan 8.210 nan 0.000 0.466 89 L N 4.807 126.033 121.223 0.004 0.000 2.346 89 L HA 0.655 4.996 4.340 0.001 0.000 0.276 89 L C 0.011 176.836 176.870 -0.074 0.000 1.006 89 L CA -0.369 54.451 54.840 -0.033 0.000 0.817 89 L CB 2.005 44.054 42.059 -0.016 0.000 1.272 89 L HN 0.641 nan 8.230 nan 0.000 0.421 90 S N 0.150 115.759 115.700 -0.151 0.000 2.537 90 S HA 0.327 4.798 4.470 0.001 0.000 0.270 90 S C -0.669 173.775 174.600 -0.260 0.000 1.142 90 S CA -0.604 57.500 58.200 -0.160 0.000 0.870 90 S CB 1.840 64.960 63.200 -0.134 0.000 1.112 90 S HN 0.662 nan 8.310 nan 0.000 0.466 91 D N 1.906 122.201 120.400 -0.175 0.000 2.325 91 D HA 0.177 4.818 4.640 0.001 0.000 0.225 91 D C 0.766 176.955 176.300 -0.186 0.000 1.096 91 D CA 0.380 54.286 54.000 -0.157 0.000 0.844 91 D CB 0.653 41.409 40.800 -0.073 0.000 0.925 91 D HN 0.488 nan 8.370 nan 0.000 0.513 92 T N -1.068 113.354 114.554 -0.221 0.000 2.891 92 T HA 0.412 4.763 4.350 0.001 0.000 0.294 92 T C -0.398 173.988 174.700 -0.525 0.000 1.065 92 T CA -0.419 61.542 62.100 -0.232 0.000 0.936 92 T CB 0.508 69.438 68.868 0.103 0.000 1.415 92 T HN -0.243 nan 8.240 nan 0.000 0.572 93 F N 0.051 119.988 119.950 -0.021 0.000 2.492 93 F HA 0.462 4.992 4.527 0.003 0.000 0.327 93 F C 0.597 176.295 175.800 -0.169 0.000 1.079 93 F CA -0.861 57.037 58.000 -0.171 0.000 0.967 93 F CB 0.817 39.598 39.000 -0.364 0.000 1.169 93 F HN 0.587 nan 8.300 nan 0.000 0.472 94 Y N 0.543 120.935 120.300 0.153 0.000 2.139 94 Y HA -0.246 4.304 4.550 0.001 0.000 0.282 94 Y C 2.067 178.035 175.900 0.114 0.000 1.179 94 Y CA 1.812 59.978 58.100 0.110 0.000 1.161 94 Y CB -0.508 38.000 38.460 0.080 0.000 0.970 94 Y HN 0.585 nan 8.280 nan 0.000 0.511 95 E N -1.261 119.060 120.200 0.203 0.000 2.204 95 E HA -0.133 4.217 4.350 0.001 0.000 0.194 95 E C 1.741 178.493 176.600 0.253 0.000 0.989 95 E CA 1.029 57.511 56.400 0.136 0.000 0.824 95 E CB -0.365 29.334 29.700 -0.003 0.000 0.756 95 E HN 0.343 nan 8.360 nan 0.000 0.477 96 F N -0.074 119.982 119.950 0.177 0.000 2.387 96 F HA 0.046 4.573 4.527 -0.000 0.000 0.294 96 F C 2.372 178.239 175.800 0.111 0.000 1.093 96 F CA 0.912 58.986 58.000 0.122 0.000 1.420 96 F CB -0.901 38.213 39.000 0.190 0.000 1.086 96 F HN -0.013 nan 8.300 nan 0.000 0.531 97 S N -0.749 115.138 115.700 0.311 0.000 2.470 97 S HA -0.141 4.329 4.470 0.001 0.000 0.225 97 S C 1.913 176.637 174.600 0.208 0.000 1.006 97 S CA 0.492 58.819 58.200 0.211 0.000 0.934 97 S CB -0.637 62.648 63.200 0.141 0.000 0.778 97 S HN 0.425 nan 8.310 nan 0.000 0.517 98 Q N 2.051 122.003 119.800 0.252 0.000 2.062 98 Q HA -0.131 4.210 4.340 0.001 0.000 0.209 98 Q C -0.830 175.310 176.000 0.234 0.000 0.996 98 Q CA 2.223 58.204 55.803 0.296 0.000 0.859 98 Q CB -1.123 27.785 28.738 0.283 0.000 0.920 98 Q HN 0.470 nan 8.270 nan 0.000 0.415 99 P HA -0.138 nan 4.420 nan 0.000 0.220 99 P C 0.880 178.195 177.300 0.024 0.000 1.148 99 P CA 1.139 64.294 63.100 0.092 0.000 0.803 99 P CB -0.005 31.746 31.700 0.085 0.000 0.782 100 L N -2.230 119.019 121.223 0.042 0.000 2.127 100 L HA -0.057 4.284 4.340 0.001 0.000 0.203 100 L C 2.339 179.175 176.870 -0.057 0.000 1.080 100 L CA 1.011 55.853 54.840 0.004 0.000 0.768 100 L CB -0.755 41.329 42.059 0.043 0.000 0.924 100 L HN -0.083 nan 8.230 nan 0.000 0.444 101 M N -0.478 119.109 119.600 -0.022 0.000 2.149 101 M HA -0.222 4.258 4.480 0.001 0.000 0.261 101 M C 2.307 178.278 176.300 -0.548 0.000 1.064 101 M CA 1.525 56.774 55.300 -0.085 0.000 1.102 101 M CB -1.333 31.389 32.600 0.202 0.000 1.369 101 M HN 0.205 nan 8.290 nan 0.000 0.408 102 R N 0.616 120.606 120.500 -0.851 0.000 2.091 102 R HA -0.190 4.151 4.340 0.001 0.000 0.238 102 R C 1.987 177.915 176.300 -0.620 0.000 1.136 102 R CA 1.673 56.971 56.100 -1.337 0.000 0.959 102 R CB -0.104 29.854 30.300 -0.570 0.000 0.856 102 R HN 0.524 nan 8.270 nan 0.000 0.437 103 Q N -0.201 119.404 119.800 -0.325 0.000 2.436 103 Q HA -0.060 4.281 4.340 0.001 0.000 0.209 103 Q C 1.476 177.383 176.000 -0.156 0.000 0.965 103 Q CA 0.713 56.407 55.803 -0.181 0.000 0.910 103 Q CB 0.233 28.910 28.738 -0.101 0.000 0.980 103 Q HN 0.413 nan 8.270 nan 0.000 0.491 104 L N -1.049 120.061 121.223 -0.188 0.000 2.640 104 L HA 0.262 4.603 4.340 0.001 0.000 0.230 104 L C 0.845 177.645 176.870 -0.118 0.000 1.123 104 L CA 0.143 54.912 54.840 -0.118 0.000 0.900 104 L CB 0.407 42.422 42.059 -0.073 0.000 1.146 104 L HN 0.304 nan 8.230 nan 0.000 0.484 105 G N -0.526 108.161 108.800 -0.188 0.000 2.149 105 G HA2 -0.316 3.645 3.960 0.001 0.000 0.235 105 G HA3 -0.316 3.645 3.960 0.001 0.000 0.235 105 G C 0.235 175.152 174.900 0.029 0.000 1.018 105 G CA -0.358 44.685 45.100 -0.094 0.000 0.728 105 G HN 0.177 nan 8.290 nan 0.000 0.508 106 F N -1.246 118.715 119.950 0.018 0.000 2.866 106 F HA -0.144 4.384 4.527 0.001 0.000 0.254 106 F C -0.403 175.409 175.800 0.020 0.000 1.009 106 F CA 0.400 58.416 58.000 0.027 0.000 0.907 106 F CB -1.776 37.240 39.000 0.026 0.000 0.859 106 F HN 0.403 nan 8.300 nan 0.000 0.842 107 P HA 0.130 nan 4.420 nan 0.000 0.272 107 P C 0.164 177.537 177.300 0.121 0.000 1.230 107 P CA -0.172 62.984 63.100 0.094 0.000 0.788 107 P CB 0.606 32.326 31.700 0.035 0.000 0.949 108 T N 1.959 116.563 114.554 0.083 0.000 2.866 108 T HA 0.119 4.470 4.350 0.001 0.000 0.293 108 T C 0.205 174.975 174.700 0.117 0.000 1.005 108 T CA 0.443 62.602 62.100 0.098 0.000 1.162 108 T CB -0.353 68.559 68.868 0.073 0.000 0.968 108 T HN 0.267 nan 8.240 nan 0.000 0.530 109 L N 5.402 126.727 121.223 0.170 0.000 2.356 109 L HA 0.562 4.903 4.340 0.001 0.000 0.277 109 L C -1.234 175.752 176.870 0.193 0.000 0.996 109 L CA -0.488 54.449 54.840 0.162 0.000 0.822 109 L CB 1.197 43.374 42.059 0.197 0.000 1.256 109 L HN 0.578 nan 8.230 nan 0.000 0.413 110 L N 6.334 127.600 121.223 0.072 0.000 2.295 110 L HA 0.629 4.970 4.340 0.001 0.000 0.281 110 L C -0.223 176.541 176.870 -0.177 0.000 1.018 110 L CA -0.547 54.320 54.840 0.045 0.000 0.841 110 L CB 0.914 43.002 42.059 0.049 0.000 1.218 110 L HN 0.914 nan 8.230 nan 0.000 0.424 111 C N -0.508 118.569 119.300 -0.372 0.000 3.221 111 C HA 0.625 5.086 4.460 0.001 0.000 0.371 111 C C 0.149 174.743 174.990 -0.660 0.000 2.951 111 C CA -0.780 57.835 59.018 -0.672 0.000 1.273 111 C CB 1.923 29.231 27.740 -0.720 0.000 3.371 111 C HN 0.642 nan 8.230 nan 0.000 0.457 112 H N 0.656 119.495 119.070 -0.384 0.000 2.760 112 H HA 0.776 5.333 4.556 0.001 0.000 0.301 112 H C -0.862 174.548 175.328 0.137 0.000 1.498 112 H CA -0.114 55.859 56.048 -0.124 0.000 1.525 112 H CB 0.858 30.465 29.762 -0.259 0.000 1.771 112 H HN 0.669 nan 8.280 nan 0.000 0.827 113 K N 0.414 121.173 120.400 0.599 0.000 2.501 113 K HA 0.384 4.705 4.320 0.001 0.000 0.252 113 K C -1.478 175.332 176.600 0.349 0.000 0.934 113 K CA -0.445 56.146 56.287 0.507 0.000 0.797 113 K CB 1.342 34.069 32.500 0.378 0.000 1.270 113 K HN 0.406 nan 8.250 nan 0.000 0.431 114 L N 2.030 123.301 121.223 0.081 0.000 2.399 114 L HA 0.456 4.796 4.340 0.001 0.000 0.265 114 L C 0.164 177.006 176.870 -0.046 0.000 1.089 114 L CA -0.686 54.057 54.840 -0.162 0.000 0.802 114 L CB 1.409 43.262 42.059 -0.342 0.000 1.180 114 L HN 0.661 nan 8.230 nan 0.000 0.454 115 E N 2.216 122.379 120.200 -0.061 0.000 2.134 115 E HA 0.362 4.713 4.350 0.001 0.000 0.278 115 E C -1.223 175.358 176.600 -0.032 0.000 0.959 115 E CA -0.666 55.715 56.400 -0.032 0.000 0.783 115 E CB 1.097 30.775 29.700 -0.038 0.000 1.095 115 E HN 0.245 nan 8.360 nan 0.000 0.399 116 I N 4.549 125.109 120.570 -0.016 0.000 2.406 116 I HA 0.137 4.307 4.170 0.001 0.000 0.290 116 I C 0.318 176.435 176.117 -0.000 0.000 0.999 116 I CA -0.899 60.397 61.300 -0.006 0.000 1.124 116 I CB 1.072 39.072 38.000 0.001 0.000 1.289 116 I HN 0.608 nan 8.210 nan 0.000 0.441 117 D N 4.457 124.859 120.400 0.004 0.000 2.440 117 D HA 0.057 4.698 4.640 0.001 0.000 0.269 117 D C 0.427 176.732 176.300 0.007 0.000 1.249 117 D CA -0.189 53.813 54.000 0.004 0.000 1.055 117 D CB 0.838 41.641 40.800 0.006 0.000 1.104 117 D HN 0.353 nan 8.370 nan 0.000 0.561 118 D N -1.266 119.138 120.400 0.007 0.000 2.348 118 D HA -0.034 4.607 4.640 0.001 0.000 0.216 118 D C 0.686 176.993 176.300 0.012 0.000 0.970 118 D CA 0.637 54.642 54.000 0.008 0.000 0.889 118 D CB 0.022 40.826 40.800 0.006 0.000 0.912 118 D HN 0.231 nan 8.370 nan 0.000 0.524 119 S N 0.476 116.185 115.700 0.014 0.000 2.582 119 S HA 0.010 4.480 4.470 0.001 0.000 0.234 119 S C 0.222 174.836 174.600 0.024 0.000 0.961 119 S CA -0.303 57.908 58.200 0.018 0.000 0.953 119 S CB 0.514 63.725 63.200 0.018 0.000 0.800 119 S HN 0.073 nan 8.310 nan 0.000 0.471 120 D N 1.433 121.847 120.400 0.023 0.000 3.041 120 D HA -0.165 4.476 4.640 0.001 0.000 0.220 120 D C -0.155 176.167 176.300 0.036 0.000 1.157 120 D CA 0.719 54.736 54.000 0.030 0.000 0.876 120 D CB -0.876 39.945 40.800 0.034 0.000 1.107 120 D HN 0.392 nan 8.370 nan 0.000 0.422 121 R N -0.536 119.983 120.500 0.032 0.000 2.349 121 R HA 0.577 4.917 4.340 0.001 0.000 0.299 121 R C -0.142 176.176 176.300 0.031 0.000 1.027 121 R CA -0.794 55.329 56.100 0.038 0.000 0.958 121 R CB 1.566 31.888 30.300 0.035 0.000 1.047 121 R HN -0.070 nan 8.270 nan 0.000 0.468 122 V N 4.643 124.582 119.914 0.041 0.000 2.415 122 V HA 0.004 4.124 4.120 0.001 0.000 0.267 122 V C 1.101 177.203 176.094 0.014 0.000 1.042 122 V CA 0.064 62.374 62.300 0.018 0.000 1.000 122 V CB 0.891 32.736 31.823 0.036 0.000 1.015 122 V HN 0.783 nan 8.190 nan 0.000 0.478 123 V N 2.004 121.916 119.914 -0.002 0.000 3.528 123 V HA 0.785 4.906 4.120 0.001 0.000 0.294 123 V C 0.708 176.799 176.094 -0.006 0.000 1.404 123 V CA 0.762 63.062 62.300 0.001 0.000 1.065 123 V CB -0.007 31.815 31.823 -0.001 0.000 0.904 123 V HN 0.902 nan 8.190 nan 0.000 0.435 124 G N -0.058 108.733 108.800 -0.016 0.000 2.428 124 G HA2 0.583 4.543 3.960 0.001 0.000 0.304 124 G HA3 0.583 4.543 3.960 0.001 0.000 0.304 124 G C -1.800 173.101 174.900 0.003 0.000 1.303 124 G CA -0.154 44.940 45.100 -0.010 0.000 0.825 124 G HN 0.926 nan 8.290 nan 0.000 0.484 125 Y N -1.454 118.764 120.300 -0.136 0.000 2.609 125 Y HA 0.792 5.342 4.550 0.000 0.000 0.336 125 Y C -0.962 174.949 175.900 0.018 0.000 1.129 125 Y CA -1.289 56.722 58.100 -0.148 0.000 1.040 125 Y CB 1.450 39.729 38.460 -0.301 0.000 1.310 125 Y HN 0.784 nan 8.280 nan 0.000 0.460 126 Q N 3.539 123.429 119.800 0.150 0.000 2.274 126 Q HA 0.560 4.901 4.340 0.001 0.000 0.268 126 Q C -1.915 174.225 176.000 0.233 0.000 1.015 126 Q CA -0.868 54.969 55.803 0.056 0.000 0.775 126 Q CB 2.621 31.389 28.738 0.051 0.000 1.256 126 Q HN 0.870 nan 8.270 nan 0.000 0.442 127 L N 3.242 124.528 121.223 0.105 0.000 2.331 127 L HA 0.328 4.669 4.340 0.001 0.000 0.278 127 L C 1.668 178.617 176.870 0.131 0.000 1.106 127 L CA -0.392 54.388 54.840 -0.100 0.000 0.824 127 L CB 1.009 42.956 42.059 -0.186 0.000 1.142 127 L HN 0.802 nan 8.230 nan 0.000 0.443 128 R N 2.032 122.780 120.500 0.414 0.000 2.081 128 R HA -0.093 4.248 4.340 0.001 0.000 0.235 128 R C 0.130 176.512 176.300 0.137 0.000 1.131 128 R CA 1.431 57.681 56.100 0.249 0.000 0.960 128 R CB 0.342 30.771 30.300 0.216 0.000 0.856 128 R HN 0.840 nan 8.270 nan 0.000 0.436 129 Q N -1.442 118.443 119.800 0.141 0.000 2.829 129 Q HA 0.174 4.515 4.340 0.001 0.000 0.296 129 Q C -1.797 174.246 176.000 0.072 0.000 0.893 129 Q CA -1.032 54.816 55.803 0.074 0.000 0.772 129 Q CB 0.938 29.704 28.738 0.046 0.000 1.489 129 Q HN -0.088 nan 8.270 nan 0.000 0.420 130 K N 0.581 121.003 120.400 0.038 0.000 2.295 130 K HA 0.050 4.371 4.320 0.001 0.000 0.270 130 K C -0.391 176.221 176.600 0.021 0.000 1.011 130 K CA 0.431 56.733 56.287 0.026 0.000 0.953 130 K CB 0.353 32.863 32.500 0.016 0.000 0.956 130 K HN 0.698 nan 8.250 nan 0.000 0.477 131 D N 3.052 123.459 120.400 0.013 0.000 2.704 131 D HA -0.125 4.516 4.640 0.001 0.000 0.232 131 D C -1.571 174.724 176.300 -0.009 0.000 1.183 131 D CA 0.539 54.536 54.000 -0.004 0.000 0.647 131 D CB -0.026 40.769 40.800 -0.009 0.000 1.013 131 D HN 0.513 nan 8.370 nan 0.000 0.415 132 P HA -0.213 nan 4.420 nan 0.000 0.216 132 P C 1.298 178.569 177.300 -0.048 0.000 1.150 132 P CA 1.295 64.384 63.100 -0.018 0.000 0.837 132 P CB 0.159 31.850 31.700 -0.015 0.000 0.786 133 K N -0.212 120.155 120.400 -0.055 0.000 2.062 133 K HA -0.076 4.245 4.320 0.001 0.000 0.205 133 K C 2.624 179.201 176.600 -0.038 0.000 1.051 133 K CA 0.859 57.116 56.287 -0.051 0.000 0.941 133 K CB -0.288 32.172 32.500 -0.068 0.000 0.719 133 K HN 0.017 nan 8.250 nan 0.000 0.440 134 R N 1.111 121.584 120.500 -0.045 0.000 2.081 134 R HA -0.139 4.202 4.340 0.001 0.000 0.235 134 R C 2.146 178.426 176.300 -0.033 0.000 1.131 134 R CA 1.343 57.419 56.100 -0.039 0.000 0.960 134 R CB 0.083 30.359 30.300 -0.040 0.000 0.856 134 R HN 0.132 nan 8.270 nan 0.000 0.436 135 Q N 0.131 119.909 119.800 -0.037 0.000 2.170 135 Q HA -0.072 4.268 4.340 0.001 0.000 0.203 135 Q C 2.129 178.081 176.000 -0.080 0.000 0.976 135 Q CA 1.605 57.379 55.803 -0.049 0.000 0.858 135 Q CB -0.158 28.556 28.738 -0.041 0.000 0.907 135 Q HN 0.296 nan 8.270 nan 0.000 0.433 136 S N 0.383 116.038 115.700 -0.075 0.000 2.368 136 S HA -0.086 4.385 4.470 0.001 0.000 0.225 136 S C 2.194 176.741 174.600 -0.088 0.000 1.030 136 S CA 1.085 59.209 58.200 -0.127 0.000 0.999 136 S CB -0.213 62.975 63.200 -0.021 0.000 0.844 136 S HN 0.150 nan 8.310 nan 0.000 0.459 137 V N 2.159 122.100 119.914 0.045 0.000 2.343 137 V HA -0.167 3.954 4.120 0.001 0.000 0.247 137 V C 2.061 178.200 176.094 0.074 0.000 1.051 137 V CA 1.469 63.851 62.300 0.136 0.000 1.036 137 V CB -0.692 31.172 31.823 0.069 0.000 0.654 137 V HN 0.444 nan 8.190 nan 0.000 0.451 138 I N 0.463 121.028 120.570 -0.008 0.000 2.208 138 I HA -0.283 3.887 4.170 0.001 0.000 0.245 138 I C 2.666 178.750 176.117 -0.055 0.000 1.097 138 I CA 1.547 62.832 61.300 -0.026 0.000 1.363 138 I CB -0.566 37.408 38.000 -0.042 0.000 1.051 138 I HN 0.306 nan 8.210 nan 0.000 0.413 139 A N 0.768 123.496 122.820 -0.154 0.000 1.883 139 A HA -0.214 4.107 4.320 0.001 0.000 0.217 139 A C 2.038 179.504 177.584 -0.198 0.000 1.186 139 A CA 1.655 53.545 52.037 -0.245 0.000 0.624 139 A CB -0.937 17.802 19.000 -0.434 0.000 0.822 139 A HN 0.336 nan 8.150 nan 0.000 0.444 140 F N 0.173 120.163 119.950 0.067 0.000 2.186 140 F HA -0.050 4.478 4.527 0.001 0.000 0.299 140 F C 2.223 178.140 175.800 0.196 0.000 1.090 140 F CA 1.442 59.523 58.000 0.135 0.000 1.307 140 F CB -0.395 38.658 39.000 0.088 0.000 1.019 140 F HN 0.141 nan 8.300 nan 0.000 0.489 141 K N 0.108 120.670 120.400 0.271 0.000 2.147 141 K HA -0.142 4.179 4.320 0.001 0.000 0.205 141 K C 2.225 178.835 176.600 0.017 0.000 1.049 141 K CA 1.499 57.899 56.287 0.188 0.000 0.936 141 K CB -0.388 32.185 32.500 0.121 0.000 0.722 141 K HN 0.306 nan 8.250 nan 0.000 0.446 142 S N 0.764 116.459 115.700 -0.008 0.000 2.474 142 S HA -0.068 4.403 4.470 0.001 0.000 0.235 142 S C 1.502 176.044 174.600 -0.097 0.000 0.997 142 S CA 0.755 58.894 58.200 -0.102 0.000 0.949 142 S CB -0.223 62.942 63.200 -0.059 0.000 0.766 142 S HN 0.230 nan 8.310 nan 0.000 0.517 143 L N -0.208 121.071 121.223 0.094 0.000 2.741 143 L HA 0.382 4.723 4.340 0.001 0.000 0.237 143 L C -0.364 176.659 176.870 0.256 0.000 1.178 143 L CA -0.427 54.562 54.840 0.250 0.000 0.973 143 L CB -0.715 41.606 42.059 0.435 0.000 1.255 143 L HN 0.197 nan 8.230 nan 0.000 0.498 144 Y N -2.784 117.533 120.300 0.027 0.000 4.032 144 Y HA -0.298 4.252 4.550 0.001 0.000 0.230 144 Y C -0.070 175.708 175.900 -0.203 0.000 1.202 144 Y CA 0.121 58.175 58.100 -0.077 0.000 1.878 144 Y CB -2.994 35.384 38.460 -0.137 0.000 1.586 144 Y HN 0.133 nan 8.280 nan 0.000 0.673 145 Y N 0.046 120.463 120.300 0.195 0.000 2.387 145 Y HA 0.524 5.074 4.550 0.001 0.000 0.330 145 Y C 0.871 176.820 175.900 0.083 0.000 1.133 145 Y CA -1.262 56.920 58.100 0.136 0.000 1.152 145 Y CB 0.983 39.531 38.460 0.147 0.000 1.215 145 Y HN 0.066 nan 8.280 nan 0.000 0.466 146 R N 1.567 122.140 120.500 0.123 0.000 2.357 146 R HA 0.639 4.979 4.340 0.001 0.000 0.296 146 R C -1.712 174.696 176.300 0.180 0.000 1.052 146 R CA -0.402 55.580 56.100 -0.197 0.000 0.988 146 R CB 0.619 30.777 30.300 -0.236 0.000 1.025 146 R HN 0.541 nan 8.270 nan 0.000 0.469 147 V N 6.508 126.693 119.914 0.453 0.000 2.495 147 V HA 0.422 4.542 4.120 0.001 0.000 0.298 147 V C -0.117 176.101 176.094 0.206 0.000 1.031 147 V CA -0.683 61.795 62.300 0.297 0.000 0.871 147 V CB 1.741 33.734 31.823 0.283 0.000 0.988 147 V HN 0.692 nan 8.190 nan 0.000 0.432 148 I N 3.984 124.613 120.570 0.098 0.000 2.389 148 I HA 0.775 4.946 4.170 0.001 0.000 0.288 148 I C 0.192 176.291 176.117 -0.031 0.000 0.999 148 I CA -0.355 60.936 61.300 -0.016 0.000 1.129 148 I CB 1.806 39.755 38.000 -0.085 0.000 1.288 148 I HN 0.712 nan 8.210 nan 0.000 0.444 149 A N 4.995 127.740 122.820 -0.125 0.000 2.380 149 A HA 0.984 5.305 4.320 0.001 0.000 0.315 149 A C -0.947 176.544 177.584 -0.156 0.000 1.101 149 A CA -0.594 51.393 52.037 -0.083 0.000 0.771 149 A CB 1.755 20.692 19.000 -0.105 0.000 1.287 149 A HN 0.773 nan 8.150 nan 0.000 0.436 150 A N 0.170 122.977 122.820 -0.021 0.000 2.449 150 A HA 0.924 5.245 4.320 0.001 0.000 0.302 150 A C -0.098 177.482 177.584 -0.007 0.000 1.048 150 A CA 0.010 52.031 52.037 -0.027 0.000 0.708 150 A CB 1.629 20.702 19.000 0.121 0.000 1.274 150 A HN 2.252 nan 8.150 nan 0.000 0.410 151 G N -0.120 108.667 108.800 -0.023 0.000 2.684 151 G HA2 0.550 4.510 3.960 0.001 0.000 0.290 151 G HA3 0.550 4.510 3.960 0.001 0.000 0.290 151 G C -0.611 174.322 174.900 0.055 0.000 1.425 151 G CA 0.175 45.277 45.100 0.003 0.000 0.822 151 G HN 0.725 nan 8.290 nan 0.000 0.482 152 D N -1.531 118.906 120.400 0.062 0.000 2.469 152 D HA 0.202 4.842 4.640 0.001 0.000 0.213 152 D C 0.516 176.838 176.300 0.037 0.000 1.135 152 D CA 0.121 54.163 54.000 0.071 0.000 0.834 152 D CB 0.813 41.667 40.800 0.090 0.000 1.009 152 D HN 0.209 nan 8.370 nan 0.000 0.507 153 S N -0.812 114.894 115.700 0.009 0.000 2.697 153 S HA 0.207 4.678 4.470 0.001 0.000 0.289 153 S C -0.063 174.536 174.600 -0.000 0.000 1.149 153 S CA -0.711 57.508 58.200 0.032 0.000 0.850 153 S CB 1.350 64.579 63.200 0.048 0.000 1.151 153 S HN 0.096 nan 8.310 nan 0.000 0.491 154 Y N 2.907 123.185 120.300 -0.037 0.000 2.274 154 Y HA -0.170 4.381 4.550 0.001 0.000 0.290 154 Y C 1.877 177.726 175.900 -0.085 0.000 1.145 154 Y CA 2.372 60.437 58.100 -0.060 0.000 1.203 154 Y CB -0.277 38.196 38.460 0.022 0.000 0.984 154 Y HN 0.784 nan 8.280 nan 0.000 0.533 155 N N -0.912 117.788 118.700 0.001 0.000 2.571 155 N HA -0.126 4.615 4.740 0.001 0.000 0.189 155 N C 0.447 175.859 175.510 -0.162 0.000 1.154 155 N CA 1.387 54.395 53.050 -0.069 0.000 0.907 155 N CB -0.457 38.034 38.487 0.006 0.000 0.977 155 N HN 0.386 nan 8.380 nan 0.000 0.449 156 D N -0.787 119.484 120.400 -0.214 0.000 2.379 156 D HA -0.000 4.640 4.640 0.001 0.000 0.208 156 D C 1.271 177.367 176.300 -0.339 0.000 1.065 156 D CA 0.760 54.626 54.000 -0.224 0.000 0.848 156 D CB 0.190 40.885 40.800 -0.175 0.000 0.949 156 D HN 0.514 nan 8.370 nan 0.000 0.509 157 T N -0.980 113.274 114.554 -0.500 0.000 2.915 157 T HA -0.154 4.197 4.350 0.001 0.000 0.269 157 T C 2.104 176.601 174.700 -0.338 0.000 1.071 157 T CA 1.737 63.483 62.100 -0.590 0.000 1.132 157 T CB -0.601 67.573 68.868 -1.156 0.000 0.878 157 T HN 0.097 nan 8.240 nan 0.000 0.479 158 T N 0.004 114.393 114.554 -0.274 0.000 2.867 158 T HA 0.042 4.393 4.350 0.001 0.000 0.268 158 T C 1.982 176.614 174.700 -0.114 0.000 1.057 158 T CA 1.053 63.073 62.100 -0.134 0.000 1.136 158 T CB -0.509 68.299 68.868 -0.101 0.000 0.874 158 T HN 0.422 nan 8.240 nan 0.000 0.466 159 M N 0.752 120.259 119.600 -0.155 0.000 2.099 159 M HA 0.091 4.572 4.480 0.001 0.000 0.262 159 M C 2.111 178.302 176.300 -0.180 0.000 1.067 159 M CA 1.488 56.709 55.300 -0.133 0.000 1.124 159 M CB -0.316 32.208 32.600 -0.127 0.000 1.353 159 M HN 0.243 nan 8.290 nan 0.000 0.410 160 L N -0.413 120.619 121.223 -0.318 0.000 2.083 160 L HA -0.170 4.170 4.340 0.001 0.000 0.209 160 L C 2.441 179.143 176.870 -0.280 0.000 1.083 160 L CA 1.189 55.691 54.840 -0.562 0.000 0.752 160 L CB -0.844 40.458 42.059 -1.262 0.000 0.899 160 L HN 0.335 nan 8.230 nan 0.000 0.433 161 S N -0.557 115.152 115.700 0.016 0.000 2.383 161 S HA -0.178 4.293 4.470 0.001 0.000 0.227 161 S C 1.873 176.518 174.600 0.076 0.000 1.026 161 S CA 1.181 59.523 58.200 0.236 0.000 0.981 161 S CB -0.075 63.253 63.200 0.212 0.000 0.818 161 S HN 0.342 nan 8.310 nan 0.000 0.472 162 E N 1.848 122.042 120.200 -0.009 0.000 2.107 162 E HA 0.206 4.557 4.350 0.001 0.000 0.191 162 E C 0.809 177.348 176.600 -0.102 0.000 0.982 162 E CA 0.549 56.922 56.400 -0.046 0.000 0.809 162 E CB -0.292 29.381 29.700 -0.044 0.000 0.756 162 E HN 0.454 nan 8.360 nan 0.000 0.459 163 A N 0.235 123.004 122.820 -0.085 0.000 2.429 163 A HA -0.023 4.298 4.320 0.001 0.000 0.242 163 A C 0.706 178.212 177.584 -0.129 0.000 1.088 163 A CA 0.313 52.299 52.037 -0.086 0.000 0.784 163 A CB -0.103 18.869 19.000 -0.046 0.000 1.038 163 A HN 0.457 nan 8.150 nan 0.000 0.501 164 H N -0.078 119.022 119.070 0.050 0.000 2.462 164 H HA 0.190 4.747 4.556 0.001 0.000 0.292 164 H C 0.729 176.091 175.328 0.056 0.000 1.049 164 H CA 1.517 57.602 56.048 0.061 0.000 1.334 164 H CB 0.080 29.883 29.762 0.069 0.000 1.404 164 H HN 0.723 nan 8.280 nan 0.000 0.544 165 A N 0.438 123.327 122.820 0.114 0.000 2.488 165 A HA 0.592 4.913 4.320 0.001 0.000 0.298 165 A C -0.104 177.440 177.584 -0.067 0.000 1.044 165 A CA -0.067 52.002 52.037 0.054 0.000 0.693 165 A CB 1.799 20.811 19.000 0.020 0.000 1.272 165 A HN 0.251 nan 8.150 nan 0.000 0.402 166 G N 0.512 109.271 108.800 -0.068 0.000 2.482 166 G HA2 0.662 4.623 3.960 0.001 0.000 0.317 166 G HA3 0.662 4.623 3.960 0.001 0.000 0.317 166 G C -1.026 173.702 174.900 -0.287 0.000 1.241 166 G CA -0.571 44.284 45.100 -0.408 0.000 0.967 166 G HN 0.698 nan 8.290 nan 0.000 0.482 167 I N 1.006 121.373 120.570 -0.339 0.000 2.533 167 I HA 0.336 4.506 4.170 0.001 0.000 0.290 167 I C -0.562 175.486 176.117 -0.114 0.000 1.056 167 I CA -0.659 60.538 61.300 -0.173 0.000 1.057 167 I CB 2.459 40.312 38.000 -0.245 0.000 1.240 167 I HN 0.111 nan 8.210 nan 0.000 0.423 168 L N 5.539 126.770 121.223 0.014 0.000 2.289 168 L HA 0.452 4.793 4.340 0.001 0.000 0.285 168 L C -1.085 175.867 176.870 0.136 0.000 1.049 168 L CA -0.430 54.444 54.840 0.057 0.000 0.804 168 L CB 1.320 43.446 42.059 0.110 0.000 1.195 168 L HN 0.427 nan 8.230 nan 0.000 0.428 169 F N 3.243 123.164 119.950 -0.048 0.000 2.499 169 F HA 0.392 4.919 4.527 0.001 0.000 0.333 169 F C 0.536 176.346 175.800 0.016 0.000 1.138 169 F CA -0.514 57.445 58.000 -0.067 0.000 0.945 169 F CB 0.234 39.200 39.000 -0.057 0.000 1.181 169 F HN 0.511 nan 8.300 nan 0.000 0.435 170 H N 2.374 121.160 119.070 -0.473 0.000 2.820 170 H HA -0.199 4.357 4.556 0.001 0.000 0.295 170 H C 0.077 175.302 175.328 -0.171 0.000 1.187 170 H CA 0.716 56.523 56.048 -0.401 0.000 1.144 170 H CB -1.145 28.262 29.762 -0.593 0.000 1.354 170 H HN 0.660 nan 8.280 nan 0.000 0.395 171 A N 1.533 124.339 122.820 -0.023 0.000 2.322 171 A HA 0.512 4.832 4.320 0.001 0.000 0.269 171 A C -1.416 176.182 177.584 0.023 0.000 1.094 171 A CA -0.942 51.111 52.037 0.026 0.000 0.807 171 A CB 0.554 19.589 19.000 0.058 0.000 1.047 171 A HN 0.117 nan 8.150 nan 0.000 0.487 172 P HA 0.182 nan 4.420 nan 0.000 0.274 172 P C 0.065 177.395 177.300 0.050 0.000 1.237 172 P CA -0.132 62.988 63.100 0.034 0.000 0.793 172 P CB 0.926 32.652 31.700 0.044 0.000 0.977 173 E N 1.066 121.284 120.200 0.031 0.000 2.209 173 E HA -0.196 4.155 4.350 0.001 0.000 0.196 173 E C 1.694 178.330 176.600 0.060 0.000 0.993 173 E CA 1.136 57.557 56.400 0.036 0.000 0.819 173 E CB -0.563 29.145 29.700 0.013 0.000 0.745 173 E HN 0.334 nan 8.360 nan 0.000 0.477 174 N N -0.667 118.073 118.700 0.066 0.000 2.149 174 N HA -0.133 4.607 4.740 0.001 0.000 0.188 174 N C 1.464 177.067 175.510 0.156 0.000 1.019 174 N CA 1.294 54.393 53.050 0.082 0.000 0.857 174 N CB 0.025 38.555 38.487 0.072 0.000 0.997 174 N HN 0.096 nan 8.380 nan 0.000 0.426 175 V N 0.638 120.673 119.914 0.202 0.000 2.492 175 V HA 0.029 4.150 4.120 0.001 0.000 0.241 175 V C 2.272 178.569 176.094 0.339 0.000 1.041 175 V CA 0.473 62.980 62.300 0.346 0.000 1.057 175 V CB -0.114 31.866 31.823 0.261 0.000 0.711 175 V HN 0.164 nan 8.190 nan 0.000 0.468 176 I N 0.280 120.971 120.570 0.202 0.000 2.151 176 I HA -0.324 3.847 4.170 0.001 0.000 0.243 176 I C 2.772 178.967 176.117 0.130 0.000 1.080 176 I CA 1.873 63.273 61.300 0.166 0.000 1.339 176 I CB -0.426 37.633 38.000 0.098 0.000 1.039 176 I HN 0.257 nan 8.210 nan 0.000 0.409 177 R N 0.406 120.959 120.500 0.088 0.000 2.081 177 R HA -0.140 4.201 4.340 0.001 0.000 0.235 177 R C 2.151 178.440 176.300 -0.017 0.000 1.131 177 R CA 1.095 57.213 56.100 0.030 0.000 0.960 177 R CB -0.194 30.116 30.300 0.017 0.000 0.856 177 R HN 0.334 nan 8.270 nan 0.000 0.436 178 E N -0.262 119.933 120.200 -0.008 0.000 2.285 178 E HA -0.051 4.300 4.350 0.001 0.000 0.194 178 E C -0.043 176.208 176.600 -0.582 0.000 0.997 178 E CA 0.827 57.074 56.400 -0.255 0.000 0.845 178 E CB 0.277 29.841 29.700 -0.226 0.000 0.782 178 E HN 0.253 nan 8.360 nan 0.000 0.491 179 F N 1.068 121.010 119.950 -0.014 0.000 2.542 179 F HA 0.234 4.762 4.527 0.001 0.000 0.323 179 F C -1.568 174.116 175.800 -0.193 0.000 1.411 179 F CA -1.965 55.952 58.000 -0.139 0.000 1.124 179 F CB 1.309 40.303 39.000 -0.010 0.000 1.331 179 F HN -0.116 nan 8.300 nan 0.000 0.560 180 P HA -0.223 nan 4.420 nan 0.000 0.225 180 P C 1.179 178.416 177.300 -0.105 0.000 1.148 180 P CA 1.196 64.260 63.100 -0.060 0.000 0.779 180 P CB 0.233 31.893 31.700 -0.067 0.000 0.780 181 Q N -0.699 118.944 119.800 -0.262 0.000 2.500 181 Q HA -0.063 4.278 4.340 0.001 0.000 0.213 181 Q C -0.251 175.643 176.000 -0.177 0.000 0.974 181 Q CA 0.759 56.394 55.803 -0.279 0.000 0.918 181 Q CB -0.599 27.896 28.738 -0.404 0.000 0.980 181 Q HN 0.208 nan 8.270 nan 0.000 0.505 182 F N 2.291 122.281 119.950 0.067 0.000 2.402 182 F HA 0.505 5.032 4.527 0.001 0.000 0.355 182 F C -2.182 173.631 175.800 0.022 0.000 1.123 182 F CA -3.708 54.311 58.000 0.032 0.000 1.021 182 F CB 0.993 40.010 39.000 0.029 0.000 1.160 182 F HN -0.168 nan 8.300 nan 0.000 0.451 183 P HA 0.219 nan 4.420 nan 0.000 0.265 183 P C -0.901 176.456 177.300 0.095 0.000 1.193 183 P CA -0.025 63.132 63.100 0.095 0.000 0.765 183 P CB 0.677 32.407 31.700 0.050 0.000 0.823 184 A N 3.210 126.076 122.820 0.076 0.000 2.304 184 A HA 0.637 4.958 4.320 0.001 0.000 0.314 184 A C -0.189 177.412 177.584 0.028 0.000 1.187 184 A CA -0.462 51.617 52.037 0.070 0.000 0.810 184 A CB 0.615 19.665 19.000 0.084 0.000 1.183 184 A HN 0.413 nan 8.150 nan 0.000 0.487 185 V N 0.436 120.355 119.914 0.008 0.000 3.158 185 V HA 0.753 4.874 4.120 0.001 0.000 0.311 185 V C 0.060 176.026 176.094 -0.213 0.000 1.181 185 V CA -0.498 61.735 62.300 -0.111 0.000 1.054 185 V CB 1.946 33.722 31.823 -0.078 0.000 1.085 185 V HN 1.031 nan 8.190 nan 0.000 0.446 186 H N -0.599 118.286 119.070 -0.308 0.000 2.904 186 H HA 0.395 4.952 4.556 0.001 0.000 0.242 186 H C -0.094 174.887 175.328 -0.578 0.000 1.193 186 H CA 0.416 55.956 56.048 -0.846 0.000 0.946 186 H CB 0.099 29.345 29.762 -0.862 0.000 2.135 186 H HN 0.935 nan 8.280 nan 0.000 0.652 187 T N -2.801 111.596 114.554 -0.262 0.000 2.909 187 T HA 0.276 4.626 4.350 0.001 0.000 0.299 187 T C 0.309 174.997 174.700 -0.020 0.000 1.073 187 T CA -0.673 61.369 62.100 -0.098 0.000 0.999 187 T CB 1.518 70.323 68.868 -0.106 0.000 1.098 187 T HN -0.022 nan 8.240 nan 0.000 0.477 188 Y N 0.721 121.065 120.300 0.074 0.000 2.274 188 Y HA -0.010 4.541 4.550 0.001 0.000 0.290 188 Y C 2.596 178.374 175.900 -0.203 0.000 1.145 188 Y CA 1.191 59.160 58.100 -0.217 0.000 1.203 188 Y CB -0.276 38.065 38.460 -0.200 0.000 0.984 188 Y HN 0.657 nan 8.280 nan 0.000 0.533 189 E N 0.151 120.355 120.200 0.007 0.000 2.077 189 E HA -0.172 4.178 4.350 0.001 0.000 0.193 189 E C 1.651 178.204 176.600 -0.078 0.000 0.989 189 E CA 1.314 57.676 56.400 -0.062 0.000 0.800 189 E CB -0.294 29.384 29.700 -0.036 0.000 0.746 189 E HN 0.498 nan 8.360 nan 0.000 0.452 190 D N 0.410 120.764 120.400 -0.076 0.000 2.178 190 D HA -0.117 4.523 4.640 0.001 0.000 0.202 190 D C 2.045 178.319 176.300 -0.043 0.000 0.974 190 D CA 0.311 54.269 54.000 -0.071 0.000 0.841 190 D CB -0.182 40.542 40.800 -0.127 0.000 0.953 190 D HN 0.074 nan 8.370 nan 0.000 0.478 191 L N 1.431 122.607 121.223 -0.078 0.000 2.046 191 L HA -0.152 4.189 4.340 0.001 0.000 0.208 191 L C 1.906 178.868 176.870 0.154 0.000 1.077 191 L CA 1.769 56.568 54.840 -0.067 0.000 0.747 191 L CB -0.336 41.425 42.059 -0.496 0.000 0.896 191 L HN -0.154 nan 8.230 nan 0.000 0.432 192 K N -0.709 119.703 120.400 0.021 0.000 2.009 192 K HA -0.203 4.118 4.320 0.001 0.000 0.210 192 K C 2.179 178.864 176.600 0.142 0.000 1.049 192 K CA 1.948 58.136 56.287 -0.164 0.000 0.929 192 K CB -0.288 31.682 32.500 -0.883 0.000 0.714 192 K HN 0.316 nan 8.250 nan 0.000 0.440 193 R N 0.769 121.312 120.500 0.072 0.000 2.105 193 R HA -0.129 4.212 4.340 0.001 0.000 0.239 193 R C 2.156 178.549 176.300 0.156 0.000 1.135 193 R CA 1.182 57.358 56.100 0.127 0.000 0.967 193 R CB -0.102 30.233 30.300 0.057 0.000 0.861 193 R HN 0.207 nan 8.270 nan 0.000 0.442 194 E N -0.056 120.215 120.200 0.119 0.000 2.150 194 E HA -0.132 4.219 4.350 0.001 0.000 0.193 194 E C 1.784 178.415 176.600 0.052 0.000 0.985 194 E CA 1.019 57.449 56.400 0.050 0.000 0.814 194 E CB -0.150 29.527 29.700 -0.038 0.000 0.752 194 E HN 0.294 nan 8.360 nan 0.000 0.466 195 F N 0.851 120.898 119.950 0.161 0.000 2.234 195 F HA -0.087 4.441 4.527 0.001 0.000 0.299 195 F C 2.289 178.291 175.800 0.337 0.000 1.087 195 F CA 0.746 58.867 58.000 0.200 0.000 1.340 195 F CB -0.191 38.953 39.000 0.240 0.000 1.031 195 F HN -0.038 nan 8.300 nan 0.000 0.500 196 L N -0.325 121.213 121.223 0.524 0.000 2.056 196 L HA -0.220 4.121 4.340 0.001 0.000 0.207 196 L C 2.277 179.296 176.870 0.248 0.000 1.078 196 L CA 1.442 56.522 54.840 0.401 0.000 0.749 196 L CB -0.681 41.590 42.059 0.354 0.000 0.901 196 L HN 0.063 nan 8.230 nan 0.000 0.433 197 K N 0.326 120.835 120.400 0.181 0.000 2.097 197 K HA -0.115 4.206 4.320 0.001 0.000 0.206 197 K C 2.175 178.839 176.600 0.105 0.000 1.049 197 K CA 1.358 57.715 56.287 0.117 0.000 0.933 197 K CB -0.256 32.292 32.500 0.080 0.000 0.717 197 K HN 0.263 nan 8.250 nan 0.000 0.442 198 A N 1.160 124.038 122.820 0.096 0.000 2.066 198 A HA -0.045 4.275 4.320 0.001 0.000 0.218 198 A C 1.345 179.010 177.584 0.135 0.000 1.157 198 A CA 0.505 52.585 52.037 0.073 0.000 0.670 198 A CB -0.129 18.850 19.000 -0.034 0.000 0.804 198 A HN 0.212 nan 8.150 nan 0.000 0.453 199 S N 0.012 115.843 115.700 0.218 0.000 2.576 199 S HA 0.246 4.717 4.470 0.001 0.000 0.276 199 S C 1.380 176.059 174.600 0.132 0.000 1.339 199 S CA 0.175 58.520 58.200 0.241 0.000 1.039 199 S CB 0.707 64.099 63.200 0.320 0.000 0.902 199 S HN 0.646 nan 8.310 nan 0.000 0.516 200 S N 3.990 119.748 115.700 0.097 0.000 2.593 200 S HA 0.236 4.706 4.470 0.001 0.000 0.217 200 S C 0.596 175.214 174.600 0.030 0.000 0.966 200 S CA -0.257 57.975 58.200 0.053 0.000 0.914 200 S CB -0.039 63.181 63.200 0.034 0.000 0.776 200 S HN 0.677 nan 8.310 nan 0.000 0.523 201 R N 1.801 122.314 120.500 0.022 0.000 2.674 201 R HA 0.511 4.852 4.340 0.001 0.000 0.266 201 R C -0.465 175.830 176.300 -0.009 0.000 1.016 201 R CA -0.269 55.820 56.100 -0.019 0.000 1.062 201 R CB 1.054 31.308 30.300 -0.076 0.000 1.142 201 R HN 0.352 nan 8.270 nan 0.000 0.517 202 S N 1.989 117.675 115.700 -0.022 0.000 2.399 202 S HA 0.389 4.860 4.470 0.001 0.000 0.301 202 S C -0.081 174.500 174.600 -0.032 0.000 1.093 202 S CA -0.794 57.401 58.200 -0.007 0.000 1.077 202 S CB 0.029 63.226 63.200 -0.006 0.000 0.980 202 S HN 0.324 nan 8.310 nan 0.000 0.494 203 L N 2.622 123.835 121.223 -0.016 0.000 2.322 203 L HA 0.679 5.019 4.340 0.001 0.000 0.269 203 L C 0.504 177.386 176.870 0.021 0.000 1.012 203 L CA -0.850 53.957 54.840 -0.054 0.000 0.815 203 L CB 2.131 44.119 42.059 -0.118 0.000 1.295 203 L HN 0.790 nan 8.230 nan 0.000 0.438 204 S N 0.850 116.553 115.700 0.005 0.000 2.608 204 S HA 0.610 5.081 4.470 0.001 0.000 0.291 204 S C -0.486 174.233 174.600 0.199 0.000 1.146 204 S CA -0.762 57.484 58.200 0.077 0.000 1.043 204 S CB 1.899 65.122 63.200 0.039 0.000 1.037 204 S HN 0.420 nan 8.310 nan 0.000 0.520 205 L N 0.000 121.382 121.223 0.265 0.000 2.949 205 L HA 0.000 4.341 4.340 0.001 0.000 0.249 205 L CA 0.000 55.090 54.840 0.417 0.000 0.813 205 L CB 0.000 42.199 42.059 0.232 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502