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 1rku_1_B 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 0.000 176.294 176.300 -0.010 0.000 2.045 0 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 0 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 1 M N 1.337 120.934 119.600 -0.005 0.000 2.066 1 M HA 0.339 4.818 4.480 -0.001 0.000 0.340 1 M C -0.536 175.891 176.300 0.212 0.000 1.053 1 M CA 0.095 55.425 55.300 0.051 0.000 0.983 1 M CB 1.713 34.237 32.600 -0.127 0.000 1.520 1 M HN -0.244 nan 8.290 nan 0.000 0.428 2 E N 3.747 124.110 120.200 0.271 0.000 2.234 2 E HA 0.556 4.906 4.350 -0.001 0.000 0.266 2 E C -1.161 175.586 176.600 0.246 0.000 0.877 2 E CA -0.740 55.833 56.400 0.288 0.000 0.758 2 E CB 2.899 32.793 29.700 0.323 0.000 1.170 2 E HN 0.477 nan 8.360 nan 0.000 0.415 3 I N 1.821 122.446 120.570 0.092 0.000 2.404 3 I HA 0.412 4.582 4.170 -0.001 0.000 0.293 3 I C -0.100 175.969 176.117 -0.080 0.000 0.992 3 I CA -0.780 60.424 61.300 -0.159 0.000 1.149 3 I CB 1.425 39.073 38.000 -0.587 0.000 1.315 3 I HN 0.522 nan 8.210 nan 0.000 0.446 4 A N 5.950 128.696 122.820 -0.124 0.000 2.252 4 A HA 0.497 4.816 4.320 -0.001 0.000 0.309 4 A C -0.436 177.085 177.584 -0.105 0.000 1.285 4 A CA -0.289 51.667 52.037 -0.135 0.000 0.900 4 A CB 0.207 18.914 19.000 -0.487 0.000 1.157 4 A HN 0.775 nan 8.150 nan 0.000 0.536 5 C N 3.547 122.835 119.300 -0.021 0.000 2.295 5 C HA 0.630 5.089 4.460 -0.001 0.000 0.331 5 C C 0.092 175.112 174.990 0.049 0.000 1.280 5 C CA -0.385 58.621 59.018 -0.019 0.000 1.746 5 C CB -0.578 27.158 27.740 -0.007 0.000 2.328 5 C HN 0.748 nan 8.230 nan 0.000 0.521 6 L N 2.781 124.031 121.223 0.046 0.000 2.346 6 L HA 0.434 4.773 4.340 -0.001 0.000 0.276 6 L C -0.063 176.839 176.870 0.054 0.000 1.006 6 L CA -0.398 54.492 54.840 0.083 0.000 0.817 6 L CB 1.374 43.502 42.059 0.116 0.000 1.272 6 L HN 0.572 nan 8.230 nan 0.000 0.421 7 D N 0.904 121.334 120.400 0.050 0.000 2.368 7 D HA 0.085 4.724 4.640 -0.001 0.000 0.240 7 D C 0.303 176.647 176.300 0.073 0.000 1.169 7 D CA -0.045 53.979 54.000 0.040 0.000 0.906 7 D CB 1.234 42.053 40.800 0.030 0.000 1.187 7 D HN 0.352 nan 8.370 nan 0.000 0.435 8 L N 1.602 122.858 121.223 0.055 0.000 2.208 8 L HA 0.298 4.637 4.340 -0.001 0.000 0.196 8 L C 0.217 177.142 176.870 0.091 0.000 1.130 8 L CA 0.961 55.843 54.840 0.071 0.000 0.791 8 L CB -0.689 41.395 42.059 0.042 0.000 0.969 8 L HN 0.491 nan 8.230 nan 0.000 0.468 9 E N -0.207 120.037 120.200 0.073 0.000 2.324 9 E HA 0.376 4.725 4.350 -0.001 0.000 0.271 9 E C 0.708 177.357 176.600 0.083 0.000 1.028 9 E CA 0.633 57.081 56.400 0.079 0.000 0.890 9 E CB 0.137 29.886 29.700 0.082 0.000 1.004 9 E HN 0.583 nan 8.360 nan 0.000 0.431 10 G N 1.891 110.740 108.800 0.081 0.000 2.199 10 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.254 10 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.254 10 G C 0.730 175.718 174.900 0.147 0.000 0.982 10 G CA 0.339 45.475 45.100 0.061 0.000 0.632 10 G HN 0.444 nan 8.290 nan 0.000 0.529 11 V N -0.362 119.695 119.914 0.238 0.000 2.948 11 V HA 0.379 4.498 4.120 -0.001 0.000 0.234 11 V C 2.257 178.615 176.094 0.440 0.000 1.205 11 V CA 1.534 64.089 62.300 0.424 0.000 1.234 11 V CB 0.186 32.194 31.823 0.310 0.000 1.020 11 V HN 0.259 nan 8.190 nan 0.000 0.491 12 L N 0.048 121.441 121.223 0.283 0.000 2.609 12 L HA 0.363 4.702 4.340 -0.001 0.000 0.230 12 L C 0.386 177.358 176.870 0.170 0.000 1.064 12 L CA 0.381 55.367 54.840 0.243 0.000 0.873 12 L CB 1.146 43.307 42.059 0.171 0.000 1.139 12 L HN 0.343 nan 8.230 nan 0.000 0.490 13 V N -4.607 115.386 119.914 0.132 0.000 3.130 13 V HA 0.669 4.788 4.120 -0.001 0.000 0.310 13 V C -2.851 173.285 176.094 0.070 0.000 1.158 13 V CA -2.295 60.056 62.300 0.085 0.000 1.029 13 V CB 1.720 33.580 31.823 0.062 0.000 1.057 13 V HN -0.204 nan 8.190 nan 0.000 0.436 14 P HA 0.247 nan 4.420 nan 0.000 0.272 14 P C -0.466 176.861 177.300 0.045 0.000 1.240 14 P CA -0.165 62.955 63.100 0.033 0.000 0.791 14 P CB 0.254 31.967 31.700 0.021 0.000 0.978 15 E N 0.545 120.776 120.200 0.052 0.000 2.406 15 E HA -0.003 4.346 4.350 -0.001 0.000 0.258 15 E C 1.109 177.759 176.600 0.084 0.000 1.043 15 E CA 0.052 56.503 56.400 0.086 0.000 0.929 15 E CB -0.159 29.599 29.700 0.096 0.000 0.969 15 E HN 0.342 nan 8.360 nan 0.000 0.462 16 I N 2.578 123.182 120.570 0.056 0.000 2.286 16 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 16 I C 1.503 177.568 176.117 -0.087 0.000 1.115 16 I CA 1.164 62.426 61.300 -0.064 0.000 1.392 16 I CB -0.122 37.766 38.000 -0.187 0.000 1.065 16 I HN 0.658 nan 8.210 nan 0.000 0.418 17 W N 0.846 122.153 121.300 0.012 0.000 2.409 17 W HA -0.039 4.620 4.660 -0.001 0.000 0.299 17 W C 2.400 178.947 176.519 0.048 0.000 1.203 17 W CA 0.603 57.937 57.345 -0.019 0.000 1.298 17 W CB -0.401 29.025 29.460 -0.057 0.000 1.127 17 W HN -0.019 nan 8.180 nan 0.000 0.528 18 I N 0.221 120.940 120.570 0.248 0.000 2.226 18 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 18 I C 2.547 178.730 176.117 0.111 0.000 1.100 18 I CA 1.437 62.828 61.300 0.152 0.000 1.374 18 I CB -0.857 37.205 38.000 0.102 0.000 1.057 18 I HN -0.029 nan 8.210 nan 0.000 0.413 19 A N 0.369 123.244 122.820 0.092 0.000 1.930 19 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 19 A C 2.213 179.826 177.584 0.048 0.000 1.175 19 A CA 1.127 53.194 52.037 0.048 0.000 0.627 19 A CB -0.871 18.145 19.000 0.027 0.000 0.815 19 A HN 0.426 nan 8.150 nan 0.000 0.443 20 F N 1.029 120.931 119.950 -0.081 0.000 2.134 20 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 20 F C 2.511 178.275 175.800 -0.060 0.000 1.097 20 F CA 1.207 59.140 58.000 -0.112 0.000 1.264 20 F CB -0.310 38.556 39.000 -0.222 0.000 1.001 20 F HN 0.248 nan 8.300 nan 0.000 0.479 21 A N -0.255 122.707 122.820 0.237 0.000 1.933 21 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 21 A C 2.089 179.678 177.584 0.008 0.000 1.175 21 A CA 1.903 54.018 52.037 0.130 0.000 0.628 21 A CB -0.867 18.218 19.000 0.141 0.000 0.814 21 A HN 0.514 nan 8.150 nan 0.000 0.444 22 E N -0.463 119.738 120.200 0.000 0.000 2.106 22 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 22 E C 1.940 178.497 176.600 -0.072 0.000 0.984 22 E CA 1.043 57.428 56.400 -0.026 0.000 0.806 22 E CB 0.054 29.746 29.700 -0.013 0.000 0.750 22 E HN 0.317 nan 8.360 nan 0.000 0.458 23 K N -0.371 119.952 120.400 -0.130 0.000 2.155 23 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 23 K C 2.172 178.648 176.600 -0.207 0.000 1.052 23 K CA 1.585 57.766 56.287 -0.177 0.000 0.948 23 K CB -0.161 32.194 32.500 -0.240 0.000 0.728 23 K HN 0.279 nan 8.250 nan 0.000 0.448 24 T N -3.557 110.839 114.554 -0.265 0.000 3.044 24 T HA 0.202 4.551 4.350 -0.001 0.000 0.250 24 T C 1.395 176.033 174.700 -0.104 0.000 1.081 24 T CA 0.704 62.662 62.100 -0.236 0.000 1.040 24 T CB 0.407 69.057 68.868 -0.363 0.000 0.962 24 T HN 0.278 nan 8.240 nan 0.000 0.506 25 G N 1.960 110.717 108.800 -0.073 0.000 2.179 25 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 25 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 25 G C 0.132 175.032 174.900 -0.001 0.000 0.977 25 G CA 0.097 45.182 45.100 -0.024 0.000 0.641 25 G HN 0.674 nan 8.290 nan 0.000 0.533 26 I N 1.856 122.416 120.570 -0.016 0.000 2.293 26 I HA 0.149 4.318 4.170 -0.001 0.000 0.299 26 I C 1.042 177.171 176.117 0.020 0.000 1.153 26 I CA -0.551 60.739 61.300 -0.016 0.000 1.302 26 I CB 0.508 38.424 38.000 -0.139 0.000 1.460 26 I HN -0.094 nan 8.210 nan 0.000 0.552 27 D N 4.505 124.923 120.400 0.029 0.000 2.182 27 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 27 D C 2.200 178.518 176.300 0.031 0.000 0.986 27 D CA 1.279 55.297 54.000 0.030 0.000 0.847 27 D CB 0.245 41.060 40.800 0.026 0.000 0.942 27 D HN 0.663 nan 8.370 nan 0.000 0.467 28 A N 0.393 123.231 122.820 0.029 0.000 1.978 28 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 28 A C 2.187 179.777 177.584 0.010 0.000 1.170 28 A CA 0.844 52.892 52.037 0.019 0.000 0.636 28 A CB -0.649 18.367 19.000 0.026 0.000 0.810 28 A HN 0.274 nan 8.150 nan 0.000 0.448 29 L N -1.152 120.095 121.223 0.039 0.000 2.610 29 L HA 0.005 4.344 4.340 -0.001 0.000 0.232 29 L C 1.894 178.823 176.870 0.099 0.000 1.149 29 L CA 0.448 55.333 54.840 0.076 0.000 0.872 29 L CB -0.169 42.006 42.059 0.195 0.000 0.992 29 L HN 0.307 nan 8.230 nan 0.000 0.447 30 K N 0.712 121.152 120.400 0.067 0.000 2.555 30 K HA 0.082 4.401 4.320 -0.001 0.000 0.193 30 K C 0.881 177.503 176.600 0.037 0.000 1.032 30 K CA -0.049 56.277 56.287 0.064 0.000 1.004 30 K CB 0.098 32.624 32.500 0.045 0.000 0.804 30 K HN 0.227 nan 8.250 nan 0.000 0.496 31 A N 1.791 124.612 122.820 0.002 0.000 2.454 31 A HA 0.167 4.486 4.320 -0.001 0.000 0.260 31 A C 0.474 178.031 177.584 -0.044 0.000 1.106 31 A CA -0.202 51.818 52.037 -0.029 0.000 0.780 31 A CB 0.111 19.077 19.000 -0.057 0.000 1.044 31 A HN 0.273 nan 8.150 nan 0.000 0.498 32 T N -1.363 113.181 114.554 -0.017 0.000 2.804 32 T HA 0.504 4.854 4.350 -0.001 0.000 0.272 32 T C 1.370 176.070 174.700 0.001 0.000 0.986 32 T CA 0.243 62.342 62.100 -0.002 0.000 0.999 32 T CB 0.384 69.273 68.868 0.035 0.000 1.307 32 T HN 0.878 nan 8.240 nan 0.000 0.586 33 T N -0.934 113.638 114.554 0.030 0.000 2.929 33 T HA -0.111 4.239 4.350 -0.001 0.000 0.271 33 T C 1.750 176.460 174.700 0.016 0.000 1.085 33 T CA 0.809 62.930 62.100 0.035 0.000 1.125 33 T CB -0.547 68.356 68.868 0.057 0.000 0.874 33 T HN 0.640 nan 8.240 nan 0.000 0.494 34 R N 1.638 122.145 120.500 0.012 0.000 2.193 34 R HA -0.005 4.334 4.340 -0.001 0.000 0.229 34 R C 1.603 177.899 176.300 -0.006 0.000 1.110 34 R CA 1.810 57.910 56.100 -0.000 0.000 0.988 34 R CB -0.340 29.961 30.300 0.002 0.000 0.871 34 R HN 0.600 nan 8.270 nan 0.000 0.458 35 D N -0.747 119.648 120.400 -0.007 0.000 2.379 35 D HA 0.127 4.766 4.640 -0.001 0.000 0.218 35 D C -0.166 176.124 176.300 -0.017 0.000 1.006 35 D CA 0.487 54.479 54.000 -0.013 0.000 0.893 35 D CB 0.667 41.457 40.800 -0.018 0.000 1.019 35 D HN 0.017 nan 8.370 nan 0.000 0.503 36 I N 0.630 121.191 120.570 -0.016 0.000 2.542 36 I HA 0.200 4.369 4.170 -0.001 0.000 0.278 36 I C -2.107 174.014 176.117 0.007 0.000 1.069 36 I CA -1.681 59.609 61.300 -0.017 0.000 1.100 36 I CB 2.568 40.541 38.000 -0.045 0.000 1.204 36 I HN -0.248 nan 8.210 nan 0.000 0.470 37 P HA -0.157 nan 4.420 nan 0.000 0.216 37 P C 0.243 177.581 177.300 0.063 0.000 1.150 37 P CA 1.188 64.310 63.100 0.037 0.000 0.837 37 P CB 0.165 31.881 31.700 0.026 0.000 0.786 38 D N -1.329 119.102 120.400 0.052 0.000 2.393 38 D HA -0.030 4.610 4.640 -0.001 0.000 0.232 38 D C 0.742 177.100 176.300 0.095 0.000 1.192 38 D CA -0.476 53.568 54.000 0.073 0.000 0.882 38 D CB -0.062 40.764 40.800 0.044 0.000 1.038 38 D HN -0.006 nan 8.370 nan 0.000 0.499 39 Y N 3.509 123.798 120.300 -0.019 0.000 2.193 39 Y HA -0.255 4.294 4.550 -0.001 0.000 0.285 39 Y C 1.670 177.527 175.900 -0.071 0.000 1.166 39 Y CA 1.639 59.711 58.100 -0.047 0.000 1.181 39 Y CB 0.202 38.653 38.460 -0.015 0.000 0.976 39 Y HN 0.469 nan 8.280 nan 0.000 0.520 40 D N -1.096 119.356 120.400 0.087 0.000 2.144 40 D HA -0.163 4.476 4.640 -0.001 0.000 0.199 40 D C 2.336 178.623 176.300 -0.021 0.000 0.984 40 D CA 1.548 55.616 54.000 0.113 0.000 0.834 40 D CB -0.099 40.827 40.800 0.211 0.000 0.955 40 D HN 0.281 nan 8.370 nan 0.000 0.465 41 V N 1.230 121.120 119.914 -0.040 0.000 2.283 41 V HA -0.193 3.926 4.120 -0.001 0.000 0.243 41 V C 2.515 178.509 176.094 -0.165 0.000 1.039 41 V CA 0.934 63.194 62.300 -0.067 0.000 1.016 41 V CB -0.419 31.383 31.823 -0.035 0.000 0.650 41 V HN 0.115 nan 8.190 nan 0.000 0.449 42 L N -0.382 120.715 121.223 -0.209 0.000 2.042 42 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 42 L C 2.312 178.885 176.870 -0.494 0.000 1.076 42 L CA 2.170 56.827 54.840 -0.306 0.000 0.749 42 L CB -0.516 41.388 42.059 -0.257 0.000 0.893 42 L HN 0.176 nan 8.230 nan 0.000 0.432 43 M N -0.679 118.512 119.600 -0.682 0.000 2.175 43 M HA -0.184 4.295 4.480 -0.001 0.000 0.264 43 M C 2.288 178.234 176.300 -0.591 0.000 1.063 43 M CA 1.530 56.297 55.300 -0.888 0.000 1.119 43 M CB -1.073 30.584 32.600 -1.572 0.000 1.377 43 M HN 0.251 nan 8.290 nan 0.000 0.415 44 K N 0.133 120.319 120.400 -0.357 0.000 2.032 44 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 44 K C 2.134 178.654 176.600 -0.133 0.000 1.048 44 K CA 1.721 57.939 56.287 -0.116 0.000 0.927 44 K CB -0.166 32.323 32.500 -0.018 0.000 0.712 44 K HN 0.416 nan 8.250 nan 0.000 0.441 45 Q N 0.741 120.435 119.800 -0.178 0.000 2.016 45 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 45 Q C 2.035 177.928 176.000 -0.178 0.000 0.978 45 Q CA 1.455 57.168 55.803 -0.151 0.000 0.833 45 Q CB 0.012 28.656 28.738 -0.156 0.000 0.895 45 Q HN 0.154 nan 8.270 nan 0.000 0.427 46 R N 0.017 120.330 120.500 -0.311 0.000 2.117 46 R HA -0.114 4.226 4.340 -0.001 0.000 0.243 46 R C 2.404 178.602 176.300 -0.170 0.000 1.143 46 R CA 1.631 57.509 56.100 -0.371 0.000 0.968 46 R CB -0.276 29.503 30.300 -0.868 0.000 0.863 46 R HN 0.368 nan 8.270 nan 0.000 0.444 47 L N -0.144 120.997 121.223 -0.136 0.000 2.156 47 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 47 L C 2.717 179.593 176.870 0.008 0.000 1.095 47 L CA 1.075 55.904 54.840 -0.018 0.000 0.770 47 L CB -0.523 41.525 42.059 -0.017 0.000 0.914 47 L HN 0.251 nan 8.230 nan 0.000 0.439 48 R N 1.066 121.556 120.500 -0.016 0.000 2.070 48 R HA -0.175 4.164 4.340 -0.001 0.000 0.233 48 R C 2.311 178.637 176.300 0.043 0.000 1.137 48 R CA 1.644 57.750 56.100 0.010 0.000 0.945 48 R CB -0.285 30.010 30.300 -0.008 0.000 0.845 48 R HN 0.258 nan 8.270 nan 0.000 0.430 49 I N 1.149 121.740 120.570 0.036 0.000 2.163 49 I HA -0.338 3.831 4.170 -0.001 0.000 0.243 49 I C 2.381 178.593 176.117 0.157 0.000 1.085 49 I CA 1.250 62.611 61.300 0.101 0.000 1.347 49 I CB -0.256 37.766 38.000 0.037 0.000 1.044 49 I HN 0.237 nan 8.210 nan 0.000 0.408 50 L N 0.277 121.554 121.223 0.091 0.000 2.012 50 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 50 L C 2.278 179.237 176.870 0.148 0.000 1.073 50 L CA 2.027 56.934 54.840 0.112 0.000 0.748 50 L CB -0.705 41.404 42.059 0.084 0.000 0.891 50 L HN 0.308 nan 8.230 nan 0.000 0.431 51 D N -0.185 120.282 120.400 0.112 0.000 2.144 51 D HA -0.212 4.428 4.640 -0.001 0.000 0.199 51 D C 2.011 178.370 176.300 0.098 0.000 0.984 51 D CA 1.118 55.175 54.000 0.094 0.000 0.834 51 D CB 0.136 40.975 40.800 0.065 0.000 0.955 51 D HN 0.291 nan 8.370 nan 0.000 0.465 52 E N -1.050 119.219 120.200 0.114 0.000 2.204 52 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 52 E C 1.319 177.945 176.600 0.043 0.000 0.989 52 E CA 0.685 57.130 56.400 0.076 0.000 0.824 52 E CB -0.001 29.747 29.700 0.079 0.000 0.756 52 E HN 0.590 nan 8.360 nan 0.000 0.477 53 H N -0.938 118.163 119.070 0.052 0.000 2.526 53 H HA 0.126 4.681 4.556 -0.001 0.000 0.274 53 H C 1.010 176.374 175.328 0.060 0.000 0.999 53 H CA 0.381 56.465 56.048 0.059 0.000 1.157 53 H CB 0.779 30.591 29.762 0.083 0.000 1.407 53 H HN 0.281 nan 8.280 nan 0.000 0.568 54 G N 1.662 110.547 108.800 0.142 0.000 2.225 54 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.267 54 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.267 54 G C 0.157 175.127 174.900 0.117 0.000 1.024 54 G CA 0.010 45.171 45.100 0.102 0.000 0.784 54 G HN 0.311 nan 8.290 nan 0.000 0.507 55 L N 0.637 121.950 121.223 0.150 0.000 2.295 55 L HA 0.331 4.671 4.340 -0.001 0.000 0.288 55 L C 1.101 178.050 176.870 0.133 0.000 1.079 55 L CA -0.444 54.489 54.840 0.156 0.000 0.830 55 L CB 0.560 42.743 42.059 0.208 0.000 1.200 55 L HN 0.140 nan 8.230 nan 0.000 0.438 56 K N 1.877 122.345 120.400 0.114 0.000 2.117 56 K HA 0.158 4.477 4.320 -0.001 0.000 0.240 56 K C 0.860 177.534 176.600 0.124 0.000 1.031 56 K CA -0.873 55.475 56.287 0.103 0.000 0.909 56 K CB 1.001 33.548 32.500 0.078 0.000 1.097 56 K HN 0.253 nan 8.250 nan 0.000 0.492 57 L N 1.764 123.055 121.223 0.113 0.000 2.012 57 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 57 L C 2.076 179.025 176.870 0.131 0.000 1.073 57 L CA 2.338 57.258 54.840 0.134 0.000 0.748 57 L CB -1.121 40.986 42.059 0.081 0.000 0.891 57 L HN 0.940 nan 8.230 nan 0.000 0.431 58 G N -1.185 107.673 108.800 0.097 0.000 2.442 58 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.219 58 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.219 58 G C 1.278 176.236 174.900 0.097 0.000 1.141 58 G CA 0.951 46.104 45.100 0.088 0.000 0.763 58 G HN 0.474 nan 8.290 nan 0.000 0.554 59 D N 0.632 121.095 120.400 0.105 0.000 2.117 59 D HA -0.060 4.579 4.640 -0.001 0.000 0.198 59 D C 2.568 178.961 176.300 0.155 0.000 0.982 59 D CA 0.559 54.625 54.000 0.109 0.000 0.828 59 D CB -0.112 40.757 40.800 0.114 0.000 0.967 59 D HN 0.382 nan 8.370 nan 0.000 0.464 60 I N 0.996 121.688 120.570 0.203 0.000 2.252 60 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 60 I C 2.521 178.779 176.117 0.235 0.000 1.102 60 I CA 1.057 62.527 61.300 0.283 0.000 1.385 60 I CB -0.209 37.880 38.000 0.149 0.000 1.064 60 I HN -0.072 nan 8.210 nan 0.000 0.414 61 Q N 0.435 120.343 119.800 0.181 0.000 2.124 61 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 61 Q C 2.084 178.146 176.000 0.103 0.000 0.977 61 Q CA 1.387 57.278 55.803 0.147 0.000 0.850 61 Q CB -0.115 28.705 28.738 0.136 0.000 0.901 61 Q HN 0.524 nan 8.270 nan 0.000 0.429 62 E N -0.146 120.106 120.200 0.086 0.000 2.097 62 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 62 E C 2.008 178.619 176.600 0.018 0.000 1.000 62 E CA 1.520 57.948 56.400 0.046 0.000 0.804 62 E CB 0.032 29.753 29.700 0.035 0.000 0.740 62 E HN 0.154 nan 8.360 nan 0.000 0.454 63 V N 0.985 120.907 119.914 0.013 0.000 2.379 63 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 63 V C 2.168 178.248 176.094 -0.024 0.000 1.044 63 V CA 1.341 63.592 62.300 -0.083 0.000 1.036 63 V CB -0.284 31.361 31.823 -0.298 0.000 0.664 63 V HN 0.251 nan 8.190 nan 0.000 0.453 64 I N 0.667 121.276 120.570 0.065 0.000 2.493 64 I HA -0.155 4.014 4.170 -0.001 0.000 0.254 64 I C 2.532 178.668 176.117 0.030 0.000 1.160 64 I CA 1.134 62.467 61.300 0.055 0.000 1.445 64 I CB -0.427 37.613 38.000 0.066 0.000 1.086 64 I HN 0.264 nan 8.210 nan 0.000 0.433 65 A N 0.492 123.332 122.820 0.033 0.000 2.125 65 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 65 A C 2.312 179.896 177.584 0.001 0.000 1.156 65 A CA 2.060 54.109 52.037 0.021 0.000 0.671 65 A CB -0.991 18.027 19.000 0.029 0.000 0.794 65 A HN 0.524 nan 8.150 nan 0.000 0.459 66 T N -2.279 112.267 114.554 -0.013 0.000 3.100 66 T HA 0.360 4.710 4.350 -0.001 0.000 0.253 66 T C 0.581 175.267 174.700 -0.023 0.000 1.118 66 T CA -0.159 61.926 62.100 -0.024 0.000 1.058 66 T CB -0.529 68.314 68.868 -0.043 0.000 0.953 66 T HN 0.253 nan 8.240 nan 0.000 0.515 67 L N 0.792 122.006 121.223 -0.015 0.000 2.456 67 L HA 0.534 4.873 4.340 -0.001 0.000 0.257 67 L C 0.352 177.219 176.870 -0.006 0.000 1.162 67 L CA -0.821 54.013 54.840 -0.010 0.000 0.808 67 L CB 0.680 42.737 42.059 -0.003 0.000 1.136 67 L HN 0.037 nan 8.230 nan 0.000 0.466 68 K N 1.091 121.490 120.400 -0.001 0.000 2.385 68 K HA 0.489 4.809 4.320 -0.001 0.000 0.248 68 K C -2.530 174.077 176.600 0.011 0.000 0.955 68 K CA -1.885 54.402 56.287 -0.000 0.000 0.816 68 K CB 1.901 34.401 32.500 0.000 0.000 1.250 68 K HN 0.226 nan 8.250 nan 0.000 0.434 69 P HA -0.006 nan 4.420 nan 0.000 0.268 69 P C -0.417 176.912 177.300 0.048 0.000 1.208 69 P CA -0.101 63.017 63.100 0.031 0.000 0.777 69 P CB 0.390 32.098 31.700 0.013 0.000 0.875 70 L N 0.793 122.070 121.223 0.090 0.000 2.506 70 L HA -0.015 4.324 4.340 -0.001 0.000 0.281 70 L C 1.246 178.191 176.870 0.124 0.000 1.228 70 L CA 0.199 55.115 54.840 0.127 0.000 0.850 70 L CB -0.226 41.966 42.059 0.222 0.000 1.110 70 L HN 0.467 nan 8.230 nan 0.000 0.496 71 E N 1.456 121.733 120.200 0.128 0.000 2.493 71 E HA 0.096 4.446 4.350 -0.001 0.000 0.255 71 E C 0.999 177.693 176.600 0.157 0.000 0.999 71 E CA 0.834 57.300 56.400 0.110 0.000 0.934 71 E CB 0.213 29.973 29.700 0.100 0.000 0.940 71 E HN 0.776 nan 8.360 nan 0.000 0.473 72 G N 3.111 111.918 108.800 0.012 0.000 2.234 72 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.235 72 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.235 72 G C 0.973 175.525 174.900 -0.579 0.000 0.997 72 G CA 0.431 45.447 45.100 -0.140 0.000 0.623 72 G HN 0.759 nan 8.290 nan 0.000 0.514 73 A N 0.166 122.696 122.820 -0.483 0.000 1.902 73 A HA 0.297 4.616 4.320 -0.001 0.000 0.217 73 A C 2.590 180.067 177.584 -0.178 0.000 1.181 73 A CA 2.733 54.502 52.037 -0.447 0.000 0.623 73 A CB -0.567 18.411 19.000 -0.037 0.000 0.818 73 A HN 1.098 nan 8.150 nan 0.000 0.443 74 V N 0.274 120.123 119.914 -0.109 0.000 2.343 74 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 74 V C 2.661 178.716 176.094 -0.065 0.000 1.051 74 V CA 2.155 64.415 62.300 -0.066 0.000 1.036 74 V CB -0.651 31.142 31.823 -0.051 0.000 0.654 74 V HN 0.658 nan 8.190 nan 0.000 0.451 75 E N -0.059 120.100 120.200 -0.070 0.000 2.085 75 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 75 E C 2.122 178.720 176.600 -0.003 0.000 0.994 75 E CA 1.684 58.067 56.400 -0.030 0.000 0.801 75 E CB -0.247 29.439 29.700 -0.023 0.000 0.743 75 E HN 0.577 nan 8.360 nan 0.000 0.453 76 F N 0.977 120.795 119.950 -0.219 0.000 2.102 76 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 76 F C 2.236 178.019 175.800 -0.028 0.000 1.105 76 F CA 1.281 59.175 58.000 -0.175 0.000 1.239 76 F CB -0.479 38.276 39.000 -0.408 0.000 0.991 76 F HN -0.155 nan 8.300 nan 0.000 0.474 77 V N 0.719 120.505 119.914 -0.214 0.000 2.343 77 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 77 V C 2.145 178.112 176.094 -0.212 0.000 1.051 77 V CA 2.222 64.366 62.300 -0.260 0.000 1.036 77 V CB -0.774 30.991 31.823 -0.097 0.000 0.654 77 V HN 0.298 nan 8.190 nan 0.000 0.451 78 D N -1.253 119.078 120.400 -0.115 0.000 2.123 78 D HA -0.229 4.410 4.640 -0.001 0.000 0.196 78 D C 1.701 177.958 176.300 -0.072 0.000 0.992 78 D CA 1.500 55.453 54.000 -0.078 0.000 0.833 78 D CB -0.312 40.468 40.800 -0.034 0.000 0.954 78 D HN 0.665 nan 8.370 nan 0.000 0.455 79 W N 1.095 122.251 121.300 -0.239 0.000 2.335 79 W HA -0.184 4.475 4.660 -0.001 0.000 0.311 79 W C 2.108 178.468 176.519 -0.265 0.000 1.213 79 W CA 0.951 58.167 57.345 -0.216 0.000 1.274 79 W CB -0.461 28.886 29.460 -0.187 0.000 1.148 79 W HN -0.040 nan 8.180 nan 0.000 0.498 80 L N 1.314 122.407 121.223 -0.217 0.000 2.093 80 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 80 L C 2.526 179.237 176.870 -0.265 0.000 1.085 80 L CA 1.888 56.516 54.840 -0.354 0.000 0.755 80 L CB -0.805 40.848 42.059 -0.677 0.000 0.904 80 L HN -0.060 nan 8.230 nan 0.000 0.435 81 R N -0.597 119.757 120.500 -0.243 0.000 2.189 81 R HA -0.111 4.228 4.340 -0.001 0.000 0.223 81 R C 1.873 178.050 176.300 -0.204 0.000 1.092 81 R CA 1.055 57.046 56.100 -0.181 0.000 0.989 81 R CB -0.214 30.002 30.300 -0.140 0.000 0.876 81 R HN 0.533 nan 8.270 nan 0.000 0.457 82 E N 0.061 120.096 120.200 -0.276 0.000 2.347 82 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 82 E C 1.420 177.796 176.600 -0.375 0.000 1.008 82 E CA 0.781 57.001 56.400 -0.299 0.000 0.852 82 E CB 0.230 29.724 29.700 -0.344 0.000 0.783 82 E HN 0.269 nan 8.360 nan 0.000 0.505 83 R N -1.442 118.780 120.500 -0.463 0.000 2.453 83 R HA 0.218 4.558 4.340 -0.001 0.000 0.233 83 R C -0.328 175.458 176.300 -0.856 0.000 0.895 83 R CA -0.003 55.691 56.100 -0.677 0.000 1.028 83 R CB 0.919 30.674 30.300 -0.909 0.000 1.255 83 R HN -0.083 nan 8.270 nan 0.000 0.571 84 F N 0.013 119.797 119.950 -0.277 0.000 2.662 84 F HA 0.327 4.854 4.527 -0.000 0.000 0.312 84 F C -0.499 175.181 175.800 -0.201 0.000 1.113 84 F CA -1.299 56.576 58.000 -0.208 0.000 0.951 84 F CB 1.249 40.113 39.000 -0.228 0.000 1.344 84 F HN -0.351 nan 8.300 nan 0.000 0.462 85 Q N 1.663 121.471 119.800 0.014 0.000 2.288 85 Q HA 0.460 4.799 4.340 -0.001 0.000 0.258 85 Q C -0.783 175.139 176.000 -0.129 0.000 0.957 85 Q CA -0.343 55.404 55.803 -0.093 0.000 0.919 85 Q CB 1.701 30.330 28.738 -0.182 0.000 1.185 85 Q HN 0.388 nan 8.270 nan 0.000 0.408 86 V N 3.445 123.281 119.914 -0.130 0.000 2.357 86 V HA 0.422 4.541 4.120 -0.001 0.000 0.284 86 V C -0.186 175.839 176.094 -0.115 0.000 1.018 86 V CA -0.669 61.547 62.300 -0.141 0.000 0.841 86 V CB 1.844 33.585 31.823 -0.137 0.000 0.991 86 V HN 0.472 nan 8.190 nan 0.000 0.437 87 V N 5.852 125.690 119.914 -0.127 0.000 2.604 87 V HA 0.530 4.649 4.120 -0.001 0.000 0.305 87 V C -0.392 175.698 176.094 -0.008 0.000 1.043 87 V CA -0.654 61.611 62.300 -0.058 0.000 0.888 87 V CB 2.195 33.960 31.823 -0.097 0.000 0.995 87 V HN 0.583 nan 8.190 nan 0.000 0.429 88 I N 5.515 126.104 120.570 0.032 0.000 2.331 88 I HA 0.442 4.611 4.170 -0.001 0.000 0.292 88 I C -0.255 175.879 176.117 0.027 0.000 0.998 88 I CA -0.395 60.925 61.300 0.033 0.000 1.267 88 I CB 1.267 39.293 38.000 0.044 0.000 1.386 88 I HN 0.387 nan 8.210 nan 0.000 0.476 89 L N 5.404 126.633 121.223 0.010 0.000 2.319 89 L HA 0.534 4.873 4.340 -0.001 0.000 0.281 89 L C 0.043 176.876 176.870 -0.060 0.000 1.005 89 L CA -0.200 54.628 54.840 -0.020 0.000 0.828 89 L CB 1.672 43.731 42.059 -0.000 0.000 1.227 89 L HN 0.640 nan 8.230 nan 0.000 0.415 90 S N 0.875 116.500 115.700 -0.125 0.000 2.556 90 S HA 0.372 4.841 4.470 -0.001 0.000 0.271 90 S C -0.452 174.004 174.600 -0.241 0.000 1.135 90 S CA -0.630 57.486 58.200 -0.139 0.000 0.858 90 S CB 1.917 65.053 63.200 -0.107 0.000 1.114 90 S HN 0.614 nan 8.310 nan 0.000 0.468 91 D N 1.972 122.270 120.400 -0.169 0.000 2.336 91 D HA 0.153 4.793 4.640 -0.001 0.000 0.228 91 D C 0.809 177.034 176.300 -0.126 0.000 1.120 91 D CA 0.266 54.182 54.000 -0.140 0.000 0.839 91 D CB 0.475 41.169 40.800 -0.178 0.000 0.932 91 D HN 0.490 nan 8.370 nan 0.000 0.509 92 T N -0.585 113.865 114.554 -0.173 0.000 2.652 92 T HA 0.229 4.578 4.350 -0.001 0.000 0.319 92 T C -0.205 174.196 174.700 -0.498 0.000 1.029 92 T CA -0.065 61.953 62.100 -0.136 0.000 0.990 92 T CB 0.386 69.258 68.868 0.006 0.000 1.098 92 T HN -0.191 nan 8.240 nan 0.000 0.520 93 F N 0.129 120.169 119.950 0.151 0.000 2.522 93 F HA 0.456 4.982 4.527 -0.001 0.000 0.324 93 F C 0.432 176.190 175.800 -0.071 0.000 1.077 93 F CA -0.914 57.099 58.000 0.022 0.000 0.944 93 F CB 0.994 40.017 39.000 0.039 0.000 1.175 93 F HN 0.592 nan 8.300 nan 0.000 0.468 94 Y N 0.619 121.039 120.300 0.199 0.000 2.114 94 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 94 Y C 1.983 177.948 175.900 0.108 0.000 1.165 94 Y CA 1.836 60.006 58.100 0.118 0.000 1.148 94 Y CB -0.455 38.047 38.460 0.070 0.000 0.972 94 Y HN 0.583 nan 8.280 nan 0.000 0.504 95 E N -1.251 119.064 120.200 0.191 0.000 2.208 95 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 95 E C 1.713 178.395 176.600 0.137 0.000 0.988 95 E CA 0.786 57.233 56.400 0.079 0.000 0.828 95 E CB -0.357 29.297 29.700 -0.076 0.000 0.763 95 E HN 0.305 nan 8.360 nan 0.000 0.478 96 F N 0.483 120.511 119.950 0.129 0.000 2.187 96 F HA -0.011 4.515 4.527 -0.001 0.000 0.295 96 F C 2.332 178.149 175.800 0.028 0.000 1.091 96 F CA 1.103 59.120 58.000 0.028 0.000 1.308 96 F CB -0.759 38.236 39.000 -0.009 0.000 1.030 96 F HN -0.002 nan 8.300 nan 0.000 0.487 97 S N -1.044 114.815 115.700 0.264 0.000 2.548 97 S HA -0.040 4.430 4.470 -0.001 0.000 0.215 97 S C 1.783 176.491 174.600 0.180 0.000 0.976 97 S CA 0.058 58.360 58.200 0.170 0.000 0.908 97 S CB -0.383 62.892 63.200 0.124 0.000 0.781 97 S HN 0.442 nan 8.310 nan 0.000 0.519 98 Q N 2.109 122.045 119.800 0.226 0.000 2.077 98 Q HA -0.084 4.255 4.340 -0.001 0.000 0.206 98 Q C -0.901 175.240 176.000 0.235 0.000 0.989 98 Q CA 1.986 57.962 55.803 0.289 0.000 0.853 98 Q CB -1.044 27.859 28.738 0.275 0.000 0.907 98 Q HN 0.473 nan 8.270 nan 0.000 0.418 99 P HA -0.136 nan 4.420 nan 0.000 0.218 99 P C 0.969 178.274 177.300 0.009 0.000 1.149 99 P CA 1.071 64.215 63.100 0.073 0.000 0.817 99 P CB -0.012 31.729 31.700 0.067 0.000 0.785 100 L N -2.026 119.215 121.223 0.030 0.000 2.109 100 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 100 L C 2.291 179.139 176.870 -0.037 0.000 1.086 100 L CA 1.073 55.913 54.840 0.000 0.000 0.760 100 L CB -0.649 41.426 42.059 0.027 0.000 0.910 100 L HN -0.029 nan 8.230 nan 0.000 0.437 101 M N -0.687 118.920 119.600 0.012 0.000 2.213 101 M HA -0.202 4.277 4.480 -0.001 0.000 0.263 101 M C 2.272 178.339 176.300 -0.388 0.000 1.062 101 M CA 1.454 56.751 55.300 -0.005 0.000 1.105 101 M CB -1.274 31.483 32.600 0.262 0.000 1.385 101 M HN 0.213 nan 8.290 nan 0.000 0.417 102 R N 0.638 120.721 120.500 -0.694 0.000 2.105 102 R HA -0.173 4.167 4.340 -0.001 0.000 0.239 102 R C 1.963 177.913 176.300 -0.584 0.000 1.135 102 R CA 1.513 56.848 56.100 -1.274 0.000 0.967 102 R CB -0.056 29.825 30.300 -0.699 0.000 0.861 102 R HN 0.513 nan 8.270 nan 0.000 0.442 103 Q N -0.033 119.585 119.800 -0.303 0.000 2.364 103 Q HA -0.076 4.263 4.340 -0.001 0.000 0.207 103 Q C 1.597 177.512 176.000 -0.141 0.000 0.970 103 Q CA 0.791 56.490 55.803 -0.173 0.000 0.888 103 Q CB 0.173 28.852 28.738 -0.098 0.000 0.951 103 Q HN 0.418 nan 8.270 nan 0.000 0.469 104 L N -0.823 120.307 121.223 -0.154 0.000 2.592 104 L HA 0.233 4.572 4.340 -0.001 0.000 0.227 104 L C 0.971 177.784 176.870 -0.096 0.000 1.127 104 L CA 0.232 55.016 54.840 -0.094 0.000 0.884 104 L CB 0.106 42.140 42.059 -0.041 0.000 1.065 104 L HN 0.301 nan 8.230 nan 0.000 0.457 105 G N -0.624 108.074 108.800 -0.171 0.000 2.137 105 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.237 105 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.237 105 G C 0.229 175.150 174.900 0.035 0.000 1.002 105 G CA -0.337 44.704 45.100 -0.098 0.000 0.702 105 G HN 0.183 nan 8.290 nan 0.000 0.515 106 F N -1.074 118.886 119.950 0.017 0.000 2.866 106 F HA -0.137 4.389 4.527 -0.001 0.000 0.254 106 F C -0.368 175.444 175.800 0.021 0.000 1.009 106 F CA 0.308 58.325 58.000 0.027 0.000 0.907 106 F CB -1.857 37.159 39.000 0.026 0.000 0.859 106 F HN 0.408 nan 8.300 nan 0.000 0.842 107 P HA 0.094 nan 4.420 nan 0.000 0.269 107 P C 0.183 177.556 177.300 0.121 0.000 1.215 107 P CA -0.065 63.094 63.100 0.098 0.000 0.780 107 P CB 0.604 32.331 31.700 0.044 0.000 0.898 108 T N 2.594 117.201 114.554 0.088 0.000 2.849 108 T HA 0.063 4.412 4.350 -0.001 0.000 0.289 108 T C 0.252 175.025 174.700 0.121 0.000 1.010 108 T CA 0.424 62.585 62.100 0.101 0.000 1.161 108 T CB -0.325 68.596 68.868 0.088 0.000 0.989 108 T HN 0.290 nan 8.240 nan 0.000 0.523 109 L N 5.372 126.696 121.223 0.168 0.000 2.356 109 L HA 0.548 4.888 4.340 -0.001 0.000 0.277 109 L C -1.131 175.859 176.870 0.200 0.000 0.996 109 L CA -0.501 54.437 54.840 0.163 0.000 0.822 109 L CB 1.193 43.373 42.059 0.203 0.000 1.256 109 L HN 0.584 nan 8.230 nan 0.000 0.413 110 L N 6.423 127.697 121.223 0.085 0.000 2.301 110 L HA 0.601 4.940 4.340 -0.001 0.000 0.278 110 L C -0.133 176.650 176.870 -0.145 0.000 1.022 110 L CA -0.523 54.351 54.840 0.056 0.000 0.854 110 L CB 0.782 42.874 42.059 0.055 0.000 1.226 110 L HN 0.911 nan 8.230 nan 0.000 0.429 111 C N -0.204 118.919 119.300 -0.295 0.000 3.221 111 C HA 0.651 5.110 4.460 -0.001 0.000 0.371 111 C C -0.178 174.439 174.990 -0.622 0.000 2.951 111 C CA -0.718 57.905 59.018 -0.658 0.000 1.273 111 C CB 2.100 29.414 27.740 -0.709 0.000 3.371 111 C HN 0.639 nan 8.230 nan 0.000 0.457 112 H N 0.835 119.710 119.070 -0.324 0.000 2.713 112 H HA 0.757 5.312 4.556 -0.001 0.000 0.340 112 H C -0.759 174.691 175.328 0.203 0.000 1.271 112 H CA -0.132 55.890 56.048 -0.043 0.000 1.306 112 H CB 1.475 31.145 29.762 -0.152 0.000 1.839 112 H HN 0.792 nan 8.280 nan 0.000 0.627 113 K N 0.084 120.835 120.400 0.585 0.000 2.400 113 K HA 0.598 4.918 4.320 -0.001 0.000 0.246 113 K C -1.267 175.589 176.600 0.426 0.000 0.995 113 K CA -0.774 55.821 56.287 0.514 0.000 0.840 113 K CB 1.467 34.179 32.500 0.352 0.000 1.293 113 K HN 0.309 nan 8.250 nan 0.000 0.445 114 L N 0.747 122.057 121.223 0.144 0.000 2.375 114 L HA 0.444 4.783 4.340 -0.001 0.000 0.268 114 L C -0.291 176.562 176.870 -0.029 0.000 1.058 114 L CA -0.892 53.900 54.840 -0.081 0.000 0.803 114 L CB 1.656 43.507 42.059 -0.346 0.000 1.212 114 L HN 0.724 nan 8.230 nan 0.000 0.451 115 E N 1.862 122.036 120.200 -0.043 0.000 2.113 115 E HA 0.441 4.790 4.350 -0.001 0.000 0.273 115 E C -1.172 175.408 176.600 -0.032 0.000 0.924 115 E CA -0.442 55.941 56.400 -0.029 0.000 0.764 115 E CB 1.104 30.785 29.700 -0.030 0.000 1.104 115 E HN 0.221 nan 8.360 nan 0.000 0.406 116 I N 3.857 124.412 120.570 -0.024 0.000 2.406 116 I HA 0.196 4.365 4.170 -0.001 0.000 0.290 116 I C 0.042 176.157 176.117 -0.004 0.000 0.999 116 I CA -1.111 60.180 61.300 -0.016 0.000 1.124 116 I CB 1.091 39.080 38.000 -0.019 0.000 1.289 116 I HN 0.554 nan 8.210 nan 0.000 0.441 117 D N 4.015 124.417 120.400 0.003 0.000 2.414 117 D HA 0.054 4.693 4.640 -0.001 0.000 0.251 117 D C 0.524 176.828 176.300 0.008 0.000 1.252 117 D CA -0.304 53.699 54.000 0.005 0.000 0.999 117 D CB 0.988 41.793 40.800 0.008 0.000 1.093 117 D HN 0.387 nan 8.370 nan 0.000 0.515 118 D N -1.326 119.079 120.400 0.008 0.000 2.310 118 D HA -0.109 4.531 4.640 -0.001 0.000 0.212 118 D C 0.993 177.300 176.300 0.013 0.000 0.965 118 D CA 1.084 55.089 54.000 0.009 0.000 0.879 118 D CB 0.036 40.840 40.800 0.007 0.000 0.921 118 D HN 0.471 nan 8.370 nan 0.000 0.510 119 S N -0.370 115.340 115.700 0.015 0.000 2.572 119 S HA 0.075 4.544 4.470 -0.001 0.000 0.228 119 S C 0.453 175.068 174.600 0.026 0.000 0.963 119 S CA -0.106 58.106 58.200 0.020 0.000 0.939 119 S CB 0.698 63.910 63.200 0.020 0.000 0.804 119 S HN -0.026 nan 8.310 nan 0.000 0.480 120 D N 0.572 120.987 120.400 0.025 0.000 3.090 120 D HA -0.162 4.477 4.640 -0.001 0.000 0.215 120 D C -0.162 176.162 176.300 0.040 0.000 1.140 120 D CA 0.691 54.710 54.000 0.031 0.000 0.937 120 D CB -1.192 39.630 40.800 0.038 0.000 1.108 120 D HN 0.604 nan 8.370 nan 0.000 0.420 121 R N -0.369 120.153 120.500 0.036 0.000 2.441 121 R HA 0.498 4.838 4.340 -0.001 0.000 0.284 121 R C -0.048 176.275 176.300 0.037 0.000 1.070 121 R CA -0.647 55.480 56.100 0.045 0.000 1.047 121 R CB 1.313 31.636 30.300 0.039 0.000 1.016 121 R HN -0.074 nan 8.270 nan 0.000 0.477 122 V N 4.860 124.807 119.914 0.055 0.000 2.338 122 V HA -0.005 4.114 4.120 -0.001 0.000 0.255 122 V C 1.273 177.390 176.094 0.039 0.000 1.082 122 V CA -0.048 62.277 62.300 0.041 0.000 0.951 122 V CB 0.574 32.455 31.823 0.096 0.000 1.102 122 V HN 0.756 nan 8.190 nan 0.000 0.489 123 V N 1.912 121.839 119.914 0.022 0.000 3.125 123 V HA 0.625 4.745 4.120 -0.001 0.000 0.249 123 V C 0.911 177.029 176.094 0.039 0.000 1.113 123 V CA 1.022 63.338 62.300 0.026 0.000 1.106 123 V CB -0.119 31.713 31.823 0.015 0.000 0.768 123 V HN 0.765 nan 8.190 nan 0.000 0.468 124 G N -0.386 108.437 108.800 0.037 0.000 2.721 124 G HA2 0.673 4.633 3.960 -0.001 0.000 0.296 124 G HA3 0.673 4.633 3.960 -0.001 0.000 0.296 124 G C -1.759 173.204 174.900 0.107 0.000 1.383 124 G CA -0.288 44.854 45.100 0.070 0.000 0.788 124 G HN 0.659 nan 8.290 nan 0.000 0.500 125 Y N -2.100 118.145 120.300 -0.092 0.000 2.609 125 Y HA 0.819 5.368 4.550 -0.001 0.000 0.336 125 Y C -0.941 174.989 175.900 0.050 0.000 1.129 125 Y CA -1.586 56.468 58.100 -0.075 0.000 1.040 125 Y CB 1.746 40.094 38.460 -0.187 0.000 1.310 125 Y HN 0.658 nan 8.280 nan 0.000 0.460 126 Q N 2.581 122.441 119.800 0.100 0.000 2.290 126 Q HA 0.551 4.890 4.340 -0.001 0.000 0.269 126 Q C -1.846 174.290 176.000 0.225 0.000 1.016 126 Q CA -0.678 55.144 55.803 0.032 0.000 0.754 126 Q CB 1.555 30.323 28.738 0.050 0.000 1.247 126 Q HN 0.901 nan 8.270 nan 0.000 0.451 127 L N 4.287 125.586 121.223 0.127 0.000 2.410 127 L HA 0.241 4.580 4.340 -0.001 0.000 0.273 127 L C 1.566 178.542 176.870 0.176 0.000 1.152 127 L CA -0.021 54.816 54.840 -0.004 0.000 0.855 127 L CB 0.602 42.613 42.059 -0.080 0.000 1.129 127 L HN 0.757 nan 8.230 nan 0.000 0.463 128 R N 2.337 123.103 120.500 0.443 0.000 2.081 128 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 128 R C 0.232 176.630 176.300 0.162 0.000 1.131 128 R CA 1.393 57.659 56.100 0.278 0.000 0.960 128 R CB 0.349 30.799 30.300 0.251 0.000 0.856 128 R HN 0.851 nan 8.270 nan 0.000 0.436 129 Q N -1.419 118.483 119.800 0.171 0.000 2.756 129 Q HA 0.254 4.593 4.340 -0.001 0.000 0.295 129 Q C -1.627 174.433 176.000 0.100 0.000 0.903 129 Q CA -1.055 54.808 55.803 0.100 0.000 0.768 129 Q CB 1.023 29.801 28.738 0.068 0.000 1.472 129 Q HN -0.169 nan 8.270 nan 0.000 0.416 130 K N 0.877 121.314 120.400 0.063 0.000 2.295 130 K HA 0.094 4.413 4.320 -0.001 0.000 0.270 130 K C -0.803 175.823 176.600 0.043 0.000 1.011 130 K CA 0.096 56.413 56.287 0.051 0.000 0.953 130 K CB 0.162 32.684 32.500 0.037 0.000 0.956 130 K HN 0.656 nan 8.250 nan 0.000 0.477 131 D N 1.723 122.142 120.400 0.033 0.000 2.740 131 D HA -0.130 4.510 4.640 -0.001 0.000 0.231 131 D C -1.651 174.657 176.300 0.013 0.000 1.194 131 D CA 0.319 54.326 54.000 0.012 0.000 0.673 131 D CB -0.648 40.155 40.800 0.005 0.000 0.995 131 D HN 0.459 nan 8.370 nan 0.000 0.411 132 P HA -0.160 nan 4.420 nan 0.000 0.219 132 P C 1.364 178.656 177.300 -0.014 0.000 1.150 132 P CA 1.001 64.114 63.100 0.022 0.000 0.814 132 P CB 0.325 32.057 31.700 0.053 0.000 0.787 133 K N -0.037 120.347 120.400 -0.028 0.000 2.062 133 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 133 K C 2.563 179.155 176.600 -0.014 0.000 1.051 133 K CA 0.703 56.973 56.287 -0.029 0.000 0.941 133 K CB -0.269 32.200 32.500 -0.053 0.000 0.719 133 K HN -0.013 nan 8.250 nan 0.000 0.440 134 R N 1.209 121.695 120.500 -0.024 0.000 2.081 134 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 134 R C 2.110 178.407 176.300 -0.005 0.000 1.131 134 R CA 1.397 57.486 56.100 -0.017 0.000 0.960 134 R CB 0.082 30.369 30.300 -0.022 0.000 0.856 134 R HN 0.173 nan 8.270 nan 0.000 0.436 135 Q N -0.060 119.735 119.800 -0.008 0.000 2.167 135 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 135 Q C 2.116 178.097 176.000 -0.032 0.000 0.970 135 Q CA 1.446 57.239 55.803 -0.016 0.000 0.855 135 Q CB -0.103 28.627 28.738 -0.013 0.000 0.911 135 Q HN 0.280 nan 8.270 nan 0.000 0.438 136 S N 0.413 116.103 115.700 -0.018 0.000 2.368 136 S HA -0.084 4.385 4.470 -0.001 0.000 0.224 136 S C 2.204 176.834 174.600 0.051 0.000 1.029 136 S CA 1.021 59.203 58.200 -0.029 0.000 0.988 136 S CB -0.215 63.016 63.200 0.051 0.000 0.838 136 S HN 0.141 nan 8.310 nan 0.000 0.462 137 V N 2.259 122.245 119.914 0.119 0.000 2.332 137 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 137 V C 2.057 178.227 176.094 0.126 0.000 1.055 137 V CA 1.624 64.033 62.300 0.181 0.000 1.038 137 V CB -0.726 31.155 31.823 0.097 0.000 0.651 137 V HN 0.445 nan 8.190 nan 0.000 0.450 138 I N 0.424 121.017 120.570 0.037 0.000 2.208 138 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 138 I C 2.660 178.765 176.117 -0.022 0.000 1.097 138 I CA 1.576 62.880 61.300 0.007 0.000 1.363 138 I CB -0.603 37.388 38.000 -0.015 0.000 1.051 138 I HN 0.297 nan 8.210 nan 0.000 0.413 139 A N 0.693 123.453 122.820 -0.101 0.000 1.908 139 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 139 A C 2.049 179.518 177.584 -0.191 0.000 1.181 139 A CA 1.646 53.559 52.037 -0.208 0.000 0.627 139 A CB -0.979 17.795 19.000 -0.376 0.000 0.818 139 A HN 0.356 nan 8.150 nan 0.000 0.445 140 F N 0.165 120.155 119.950 0.065 0.000 2.234 140 F HA -0.054 4.473 4.527 -0.001 0.000 0.299 140 F C 2.237 178.153 175.800 0.192 0.000 1.087 140 F CA 1.499 59.579 58.000 0.133 0.000 1.340 140 F CB -0.250 38.798 39.000 0.080 0.000 1.031 140 F HN 0.133 nan 8.300 nan 0.000 0.500 141 K N 0.077 120.637 120.400 0.268 0.000 2.147 141 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 141 K C 2.273 178.871 176.600 -0.004 0.000 1.049 141 K CA 1.522 57.911 56.287 0.169 0.000 0.936 141 K CB -0.409 32.154 32.500 0.103 0.000 0.722 141 K HN 0.299 nan 8.250 nan 0.000 0.446 142 S N 0.916 116.600 115.700 -0.025 0.000 2.442 142 S HA -0.070 4.399 4.470 -0.001 0.000 0.236 142 S C 1.584 176.110 174.600 -0.122 0.000 1.007 142 S CA 0.770 58.897 58.200 -0.122 0.000 0.965 142 S CB -0.260 62.897 63.200 -0.071 0.000 0.773 142 S HN 0.230 nan 8.310 nan 0.000 0.504 143 L N -0.282 120.987 121.223 0.077 0.000 2.653 143 L HA 0.350 4.689 4.340 -0.001 0.000 0.231 143 L C -0.201 176.821 176.870 0.253 0.000 1.153 143 L CA -0.289 54.695 54.840 0.240 0.000 0.933 143 L CB -0.737 41.586 42.059 0.439 0.000 1.175 143 L HN 0.230 nan 8.230 nan 0.000 0.473 144 Y N -3.174 117.155 120.300 0.048 0.000 4.272 144 Y HA -0.299 4.251 4.550 -0.001 0.000 0.232 144 Y C 0.047 175.849 175.900 -0.163 0.000 1.149 144 Y CA 0.003 58.071 58.100 -0.052 0.000 1.961 144 Y CB -3.061 35.330 38.460 -0.114 0.000 1.611 144 Y HN 0.113 nan 8.280 nan 0.000 0.682 145 Y N 0.362 120.782 120.300 0.199 0.000 2.299 145 Y HA 0.434 4.984 4.550 -0.001 0.000 0.326 145 Y C 1.014 176.951 175.900 0.062 0.000 1.164 145 Y CA -0.948 57.231 58.100 0.132 0.000 1.234 145 Y CB 0.710 39.261 38.460 0.150 0.000 1.219 145 Y HN 0.059 nan 8.280 nan 0.000 0.497 146 R N 1.792 122.328 120.500 0.060 0.000 2.340 146 R HA 0.542 4.882 4.340 -0.001 0.000 0.300 146 R C -1.673 174.682 176.300 0.092 0.000 1.069 146 R CA -0.320 55.606 56.100 -0.290 0.000 0.984 146 R CB 0.442 30.561 30.300 -0.301 0.000 1.003 146 R HN 0.543 nan 8.270 nan 0.000 0.459 147 V N 7.004 127.106 119.914 0.313 0.000 2.417 147 V HA 0.381 4.500 4.120 -0.001 0.000 0.291 147 V C -0.035 176.165 176.094 0.176 0.000 1.024 147 V CA -0.640 61.798 62.300 0.230 0.000 0.861 147 V CB 1.591 33.556 31.823 0.238 0.000 0.985 147 V HN 0.694 nan 8.190 nan 0.000 0.436 148 I N 4.348 124.970 120.570 0.086 0.000 2.362 148 I HA 0.751 4.921 4.170 -0.001 0.000 0.289 148 I C 0.240 176.337 176.117 -0.034 0.000 0.994 148 I CA -0.344 60.948 61.300 -0.013 0.000 1.158 148 I CB 1.692 39.658 38.000 -0.057 0.000 1.315 148 I HN 0.681 nan 8.210 nan 0.000 0.451 149 A N 5.131 127.878 122.820 -0.120 0.000 2.374 149 A HA 0.966 5.285 4.320 -0.001 0.000 0.317 149 A C -0.800 176.679 177.584 -0.174 0.000 1.094 149 A CA -0.570 51.414 52.037 -0.088 0.000 0.765 149 A CB 1.653 20.596 19.000 -0.095 0.000 1.268 149 A HN 0.776 nan 8.150 nan 0.000 0.438 150 A N 0.670 123.457 122.820 -0.055 0.000 2.393 150 A HA 0.926 5.245 4.320 -0.001 0.000 0.306 150 A C -0.051 177.518 177.584 -0.026 0.000 1.050 150 A CA 0.009 52.005 52.037 -0.069 0.000 0.724 150 A CB 1.604 20.624 19.000 0.033 0.000 1.248 150 A HN 2.195 nan 8.150 nan 0.000 0.424 151 G N -0.011 108.759 108.800 -0.050 0.000 2.684 151 G HA2 0.549 4.509 3.960 -0.001 0.000 0.290 151 G HA3 0.549 4.509 3.960 -0.001 0.000 0.290 151 G C -0.637 174.273 174.900 0.016 0.000 1.425 151 G CA 0.142 45.228 45.100 -0.023 0.000 0.822 151 G HN 0.714 nan 8.290 nan 0.000 0.482 152 D N -1.826 118.595 120.400 0.034 0.000 2.469 152 D HA 0.170 4.809 4.640 -0.001 0.000 0.213 152 D C 0.807 177.123 176.300 0.026 0.000 1.135 152 D CA 0.572 54.601 54.000 0.049 0.000 0.834 152 D CB 0.650 41.492 40.800 0.071 0.000 1.009 152 D HN 0.609 nan 8.370 nan 0.000 0.507 153 S N -1.575 114.123 115.700 -0.003 0.000 2.671 153 S HA 0.280 4.749 4.470 -0.001 0.000 0.277 153 S C 0.289 174.895 174.600 0.009 0.000 1.165 153 S CA -0.737 57.481 58.200 0.030 0.000 0.822 153 S CB 0.893 64.120 63.200 0.044 0.000 1.150 153 S HN -0.102 nan 8.310 nan 0.000 0.479 154 Y N 2.524 122.798 120.300 -0.044 0.000 2.193 154 Y HA -0.137 4.412 4.550 -0.001 0.000 0.285 154 Y C 2.289 178.136 175.900 -0.089 0.000 1.166 154 Y CA 2.779 60.845 58.100 -0.057 0.000 1.181 154 Y CB -0.310 38.171 38.460 0.034 0.000 0.976 154 Y HN 0.876 nan 8.280 nan 0.000 0.520 155 N N -0.546 118.151 118.700 -0.006 0.000 2.609 155 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 155 N C 0.272 175.689 175.510 -0.155 0.000 1.157 155 N CA 1.426 54.426 53.050 -0.084 0.000 0.918 155 N CB -0.442 38.019 38.487 -0.043 0.000 0.978 155 N HN 0.429 nan 8.380 nan 0.000 0.448 156 D N -0.448 119.828 120.400 -0.207 0.000 2.417 156 D HA -0.005 4.634 4.640 -0.001 0.000 0.207 156 D C 1.436 177.531 176.300 -0.341 0.000 1.075 156 D CA 0.710 54.572 54.000 -0.229 0.000 0.851 156 D CB 0.202 40.886 40.800 -0.192 0.000 0.976 156 D HN 0.486 nan 8.370 nan 0.000 0.505 157 T N -0.949 113.319 114.554 -0.477 0.000 2.915 157 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 157 T C 2.103 176.612 174.700 -0.318 0.000 1.071 157 T CA 1.780 63.534 62.100 -0.576 0.000 1.132 157 T CB -0.597 67.621 68.868 -1.082 0.000 0.878 157 T HN 0.124 nan 8.240 nan 0.000 0.479 158 T N 0.318 114.725 114.554 -0.246 0.000 2.821 158 T HA -0.012 4.337 4.350 -0.001 0.000 0.267 158 T C 2.020 176.656 174.700 -0.107 0.000 1.046 158 T CA 1.135 63.161 62.100 -0.123 0.000 1.139 158 T CB -0.570 68.245 68.868 -0.089 0.000 0.871 158 T HN 0.409 nan 8.240 nan 0.000 0.454 159 M N 0.794 120.308 119.600 -0.142 0.000 2.086 159 M HA 0.028 4.507 4.480 -0.001 0.000 0.261 159 M C 2.153 178.355 176.300 -0.163 0.000 1.067 159 M CA 1.647 56.875 55.300 -0.120 0.000 1.116 159 M CB -0.384 32.145 32.600 -0.118 0.000 1.348 159 M HN 0.270 nan 8.290 nan 0.000 0.407 160 L N -0.507 120.532 121.223 -0.307 0.000 2.083 160 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 160 L C 2.432 179.169 176.870 -0.222 0.000 1.083 160 L CA 1.078 55.612 54.840 -0.511 0.000 0.752 160 L CB -0.698 40.623 42.059 -1.230 0.000 0.899 160 L HN 0.341 nan 8.230 nan 0.000 0.433 161 S N -0.619 115.087 115.700 0.009 0.000 2.387 161 S HA -0.156 4.313 4.470 -0.001 0.000 0.226 161 S C 1.861 176.504 174.600 0.073 0.000 1.026 161 S CA 1.000 59.328 58.200 0.212 0.000 0.972 161 S CB -0.007 63.317 63.200 0.207 0.000 0.814 161 S HN 0.326 nan 8.310 nan 0.000 0.477 162 E N 1.867 122.069 120.200 0.002 0.000 2.152 162 E HA 0.209 4.558 4.350 -0.001 0.000 0.192 162 E C 0.729 177.292 176.600 -0.062 0.000 0.983 162 E CA 0.474 56.858 56.400 -0.026 0.000 0.818 162 E CB -0.241 29.445 29.700 -0.024 0.000 0.758 162 E HN 0.445 nan 8.360 nan 0.000 0.467 163 A N 0.159 122.954 122.820 -0.041 0.000 2.386 163 A HA 0.018 4.338 4.320 -0.001 0.000 0.246 163 A C 0.668 178.222 177.584 -0.051 0.000 1.089 163 A CA 0.207 52.233 52.037 -0.019 0.000 0.790 163 A CB -0.078 18.917 19.000 -0.009 0.000 1.042 163 A HN 0.449 nan 8.150 nan 0.000 0.497 164 H N 0.090 119.190 119.070 0.051 0.000 2.457 164 H HA 0.129 4.685 4.556 -0.001 0.000 0.294 164 H C 0.744 176.104 175.328 0.053 0.000 1.064 164 H CA 1.536 57.619 56.048 0.059 0.000 1.330 164 H CB 0.106 29.910 29.762 0.069 0.000 1.395 164 H HN 0.723 nan 8.280 nan 0.000 0.541 165 A N 0.415 123.314 122.820 0.131 0.000 2.488 165 A HA 0.587 4.906 4.320 -0.001 0.000 0.298 165 A C -0.188 177.372 177.584 -0.039 0.000 1.044 165 A CA -0.044 52.029 52.037 0.061 0.000 0.693 165 A CB 1.834 20.849 19.000 0.025 0.000 1.272 165 A HN 0.254 nan 8.150 nan 0.000 0.402 166 G N 0.476 109.258 108.800 -0.031 0.000 2.524 166 G HA2 0.668 4.628 3.960 -0.001 0.000 0.310 166 G HA3 0.668 4.628 3.960 -0.001 0.000 0.310 166 G C -1.109 173.650 174.900 -0.235 0.000 1.279 166 G CA -0.572 44.357 45.100 -0.285 0.000 0.974 166 G HN 0.709 nan 8.290 nan 0.000 0.484 167 I N 1.028 121.400 120.570 -0.331 0.000 2.533 167 I HA 0.323 4.492 4.170 -0.001 0.000 0.290 167 I C -0.566 175.448 176.117 -0.173 0.000 1.056 167 I CA -0.622 60.552 61.300 -0.210 0.000 1.057 167 I CB 2.461 40.283 38.000 -0.298 0.000 1.240 167 I HN 0.127 nan 8.210 nan 0.000 0.423 168 L N 5.724 126.914 121.223 -0.055 0.000 2.276 168 L HA 0.430 4.769 4.340 -0.001 0.000 0.286 168 L C -0.995 175.910 176.870 0.058 0.000 1.061 168 L CA -0.339 54.499 54.840 -0.004 0.000 0.807 168 L CB 1.051 43.152 42.059 0.069 0.000 1.177 168 L HN 0.430 nan 8.230 nan 0.000 0.429 169 F N 3.445 123.327 119.950 -0.113 0.000 2.477 169 F HA 0.400 4.927 4.527 -0.001 0.000 0.335 169 F C 0.559 176.341 175.800 -0.030 0.000 1.130 169 F CA -0.541 57.361 58.000 -0.164 0.000 0.948 169 F CB 0.258 39.150 39.000 -0.179 0.000 1.154 169 F HN 0.503 nan 8.300 nan 0.000 0.439 170 H N 2.319 121.090 119.070 -0.498 0.000 2.861 170 H HA -0.198 4.357 4.556 -0.001 0.000 0.289 170 H C 0.111 175.354 175.328 -0.142 0.000 1.176 170 H CA 0.646 56.460 56.048 -0.390 0.000 1.146 170 H CB -1.272 28.095 29.762 -0.658 0.000 1.330 170 H HN 0.683 nan 8.280 nan 0.000 0.379 171 A N 1.011 123.866 122.820 0.059 0.000 2.351 171 A HA 0.505 4.825 4.320 -0.001 0.000 0.257 171 A C -1.656 175.964 177.584 0.060 0.000 1.087 171 A CA -0.996 51.082 52.037 0.068 0.000 0.798 171 A CB 0.481 19.535 19.000 0.090 0.000 1.033 171 A HN 0.036 nan 8.150 nan 0.000 0.488 172 P HA 0.142 nan 4.420 nan 0.000 0.272 172 P C 0.562 177.896 177.300 0.057 0.000 1.230 172 P CA -0.322 62.800 63.100 0.037 0.000 0.788 172 P CB 0.545 32.270 31.700 0.042 0.000 0.949 173 E N 1.589 121.807 120.200 0.030 0.000 2.110 173 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 173 E C 1.497 178.134 176.600 0.061 0.000 0.988 173 E CA 1.595 58.017 56.400 0.037 0.000 0.804 173 E CB -0.623 29.081 29.700 0.007 0.000 0.745 173 E HN 0.643 nan 8.360 nan 0.000 0.458 174 N N 0.185 118.920 118.700 0.059 0.000 2.104 174 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 174 N C 1.783 177.378 175.510 0.141 0.000 1.024 174 N CA 1.742 54.833 53.050 0.069 0.000 0.853 174 N CB -0.460 38.052 38.487 0.040 0.000 1.008 174 N HN -0.079 nan 8.380 nan 0.000 0.424 175 V N 0.868 120.899 119.914 0.196 0.000 2.323 175 V HA -0.131 3.989 4.120 -0.001 0.000 0.244 175 V C 2.382 178.697 176.094 0.368 0.000 1.041 175 V CA 1.376 63.888 62.300 0.352 0.000 1.025 175 V CB -0.609 31.382 31.823 0.280 0.000 0.656 175 V HN 0.357 nan 8.190 nan 0.000 0.451 176 I N -0.160 120.549 120.570 0.232 0.000 2.151 176 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 176 I C 2.770 178.983 176.117 0.159 0.000 1.080 176 I CA 1.879 63.299 61.300 0.201 0.000 1.339 176 I CB -0.455 37.632 38.000 0.145 0.000 1.039 176 I HN 0.239 nan 8.210 nan 0.000 0.409 177 R N 0.303 120.869 120.500 0.111 0.000 2.075 177 R HA -0.184 4.155 4.340 -0.001 0.000 0.232 177 R C 2.255 178.558 176.300 0.005 0.000 1.126 177 R CA 1.407 57.536 56.100 0.048 0.000 0.963 177 R CB -0.297 30.019 30.300 0.027 0.000 0.858 177 R HN 0.401 nan 8.270 nan 0.000 0.435 178 E N -0.186 120.024 120.200 0.016 0.000 2.208 178 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 178 E C -0.397 175.901 176.600 -0.503 0.000 0.988 178 E CA 0.692 56.967 56.400 -0.209 0.000 0.828 178 E CB 0.296 29.887 29.700 -0.181 0.000 0.763 178 E HN 0.168 nan 8.360 nan 0.000 0.478 179 F N 0.370 120.350 119.950 0.051 0.000 2.471 179 F HA 0.283 4.809 4.527 -0.001 0.000 0.318 179 F C -1.869 173.869 175.800 -0.103 0.000 1.308 179 F CA -1.940 56.045 58.000 -0.025 0.000 1.162 179 F CB 1.566 40.656 39.000 0.150 0.000 1.383 179 F HN -0.019 nan 8.300 nan 0.000 0.552 180 P HA -0.191 nan 4.420 nan 0.000 0.230 180 P C 1.157 178.392 177.300 -0.108 0.000 1.158 180 P CA 1.003 64.080 63.100 -0.038 0.000 0.769 180 P CB 0.248 31.916 31.700 -0.055 0.000 0.807 181 Q N -0.533 119.101 119.800 -0.277 0.000 2.369 181 Q HA -0.060 4.279 4.340 -0.001 0.000 0.206 181 Q C -0.077 175.711 176.000 -0.353 0.000 0.963 181 Q CA 0.779 56.359 55.803 -0.373 0.000 0.894 181 Q CB -0.634 27.797 28.738 -0.511 0.000 0.965 181 Q HN 0.201 nan 8.270 nan 0.000 0.475 182 F N 3.371 123.356 119.950 0.058 0.000 2.420 182 F HA 0.470 4.997 4.527 -0.002 0.000 0.342 182 F C -2.012 173.788 175.800 0.000 0.000 1.113 182 F CA -3.596 54.413 58.000 0.014 0.000 1.059 182 F CB 0.634 39.637 39.000 0.004 0.000 1.128 182 F HN -0.108 nan 8.300 nan 0.000 0.475 183 P HA 0.230 nan 4.420 nan 0.000 0.266 183 P C -1.054 176.269 177.300 0.038 0.000 1.195 183 P CA -0.130 63.003 63.100 0.056 0.000 0.768 183 P CB 0.822 32.526 31.700 0.008 0.000 0.838 184 A N 3.044 125.860 122.820 -0.007 0.000 2.319 184 A HA 0.630 4.949 4.320 -0.001 0.000 0.310 184 A C -0.192 177.213 177.584 -0.300 0.000 1.152 184 A CA -0.545 51.458 52.037 -0.057 0.000 0.783 184 A CB 1.061 20.097 19.000 0.060 0.000 1.184 184 A HN 0.427 nan 8.150 nan 0.000 0.474 185 V N 0.159 119.811 119.914 -0.436 0.000 3.102 185 V HA 0.738 4.857 4.120 -0.001 0.000 0.312 185 V C -0.146 175.426 176.094 -0.871 0.000 1.135 185 V CA -0.731 61.151 62.300 -0.697 0.000 1.022 185 V CB 1.919 33.574 31.823 -0.280 0.000 1.056 185 V HN 0.870 nan 8.190 nan 0.000 0.436 186 H N 0.200 119.101 119.070 -0.283 0.000 3.182 186 H HA 0.300 4.855 4.556 -0.001 0.000 0.254 186 H C 0.386 175.356 175.328 -0.597 0.000 1.197 186 H CA 0.540 56.145 56.048 -0.737 0.000 1.061 186 H CB 0.513 29.983 29.762 -0.487 0.000 1.722 186 H HN 0.903 nan 8.280 nan 0.000 0.662 187 T N -2.883 111.571 114.554 -0.167 0.000 2.907 187 T HA 0.290 4.640 4.350 -0.001 0.000 0.292 187 T C 0.757 175.422 174.700 -0.058 0.000 1.043 187 T CA -0.697 61.361 62.100 -0.069 0.000 1.003 187 T CB 1.680 70.539 68.868 -0.016 0.000 1.084 187 T HN -0.109 nan 8.240 nan 0.000 0.483 188 Y N 0.666 120.992 120.300 0.042 0.000 2.224 188 Y HA -0.056 4.493 4.550 -0.001 0.000 0.289 188 Y C 2.679 178.440 175.900 -0.230 0.000 1.146 188 Y CA 1.446 59.404 58.100 -0.237 0.000 1.182 188 Y CB -0.351 38.014 38.460 -0.158 0.000 0.983 188 Y HN 0.653 nan 8.280 nan 0.000 0.524 189 E N 0.128 120.332 120.200 0.006 0.000 2.085 189 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 189 E C 1.653 178.193 176.600 -0.100 0.000 0.994 189 E CA 1.420 57.774 56.400 -0.077 0.000 0.801 189 E CB -0.325 29.353 29.700 -0.036 0.000 0.743 189 E HN 0.511 nan 8.360 nan 0.000 0.453 190 D N 0.281 120.632 120.400 -0.082 0.000 2.149 190 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 190 D C 2.019 178.261 176.300 -0.096 0.000 0.972 190 D CA 0.275 54.225 54.000 -0.083 0.000 0.835 190 D CB -0.183 40.559 40.800 -0.096 0.000 0.966 190 D HN 0.065 nan 8.370 nan 0.000 0.476 191 L N 1.435 122.560 121.223 -0.164 0.000 2.017 191 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 191 L C 1.915 178.837 176.870 0.085 0.000 1.073 191 L CA 1.771 56.497 54.840 -0.190 0.000 0.745 191 L CB -0.347 41.300 42.059 -0.687 0.000 0.894 191 L HN -0.137 nan 8.230 nan 0.000 0.432 192 K N -0.727 119.661 120.400 -0.021 0.000 2.059 192 K HA -0.239 4.080 4.320 -0.001 0.000 0.212 192 K C 2.188 178.833 176.600 0.074 0.000 1.050 192 K CA 2.090 58.245 56.287 -0.220 0.000 0.927 192 K CB -0.317 31.608 32.500 -0.957 0.000 0.714 192 K HN 0.330 nan 8.250 nan 0.000 0.447 193 R N 0.660 121.172 120.500 0.019 0.000 2.120 193 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 193 R C 2.171 178.540 176.300 0.116 0.000 1.123 193 R CA 1.002 57.153 56.100 0.085 0.000 0.975 193 R CB -0.024 30.293 30.300 0.029 0.000 0.866 193 R HN 0.213 nan 8.270 nan 0.000 0.446 194 E N 0.019 120.260 120.200 0.068 0.000 2.106 194 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 194 E C 1.794 178.395 176.600 0.002 0.000 0.984 194 E CA 1.023 57.422 56.400 -0.002 0.000 0.806 194 E CB -0.147 29.490 29.700 -0.105 0.000 0.750 194 E HN 0.273 nan 8.360 nan 0.000 0.458 195 F N 1.147 121.169 119.950 0.121 0.000 2.134 195 F HA -0.134 4.391 4.527 -0.002 0.000 0.299 195 F C 2.388 178.383 175.800 0.324 0.000 1.097 195 F CA 0.892 59.000 58.000 0.180 0.000 1.264 195 F CB -0.424 38.709 39.000 0.223 0.000 1.001 195 F HN -0.041 nan 8.300 nan 0.000 0.479 196 L N -0.255 121.291 121.223 0.538 0.000 2.042 196 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 196 L C 2.376 179.391 176.870 0.242 0.000 1.076 196 L CA 1.543 56.620 54.840 0.396 0.000 0.749 196 L CB -0.702 41.565 42.059 0.346 0.000 0.893 196 L HN 0.101 nan 8.230 nan 0.000 0.432 197 K N 0.048 120.553 120.400 0.174 0.000 2.057 197 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 197 K C 2.153 178.813 176.600 0.101 0.000 1.049 197 K CA 1.400 57.753 56.287 0.109 0.000 0.931 197 K CB -0.214 32.326 32.500 0.068 0.000 0.714 197 K HN 0.284 nan 8.250 nan 0.000 0.440 198 A N 1.095 123.973 122.820 0.096 0.000 2.066 198 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 198 A C 1.303 178.972 177.584 0.141 0.000 1.157 198 A CA 0.407 52.490 52.037 0.077 0.000 0.670 198 A CB -0.078 18.913 19.000 -0.016 0.000 0.804 198 A HN 0.212 nan 8.150 nan 0.000 0.453 199 S N 0.132 115.966 115.700 0.223 0.000 2.564 199 S HA 0.240 4.709 4.470 -0.001 0.000 0.278 199 S C 1.425 176.105 174.600 0.134 0.000 1.333 199 S CA 0.199 58.546 58.200 0.245 0.000 1.048 199 S CB 0.772 64.169 63.200 0.328 0.000 0.900 199 S HN 0.672 nan 8.310 nan 0.000 0.505 200 S N 4.297 120.055 115.700 0.096 0.000 2.522 200 S HA 0.152 4.622 4.470 -0.001 0.000 0.227 200 S C 0.682 175.300 174.600 0.030 0.000 0.986 200 S CA -0.011 58.220 58.200 0.052 0.000 0.929 200 S CB -0.115 63.105 63.200 0.032 0.000 0.769 200 S HN 0.709 nan 8.310 nan 0.000 0.529 201 R N 1.286 121.798 120.500 0.021 0.000 2.573 201 R HA 0.522 4.861 4.340 -0.001 0.000 0.272 201 R C -0.652 175.644 176.300 -0.007 0.000 1.009 201 R CA -0.398 55.691 56.100 -0.019 0.000 1.059 201 R CB 1.041 31.293 30.300 -0.080 0.000 1.112 201 R HN 0.140 nan 8.270 nan 0.000 0.517 202 S N 2.555 118.243 115.700 -0.020 0.000 2.409 202 S HA 0.316 4.785 4.470 -0.001 0.000 0.308 202 S C -0.232 174.351 174.600 -0.028 0.000 1.080 202 S CA -0.573 57.623 58.200 -0.006 0.000 1.081 202 S CB -0.051 63.146 63.200 -0.005 0.000 1.009 202 S HN 0.279 nan 8.310 nan 0.000 0.502 203 L N 2.338 123.556 121.223 -0.007 0.000 2.333 203 L HA 0.605 4.944 4.340 -0.001 0.000 0.269 203 L C 0.514 177.408 176.870 0.040 0.000 1.010 203 L CA -0.808 54.011 54.840 -0.036 0.000 0.818 203 L CB 2.009 44.018 42.059 -0.083 0.000 1.306 203 L HN 0.608 nan 8.230 nan 0.000 0.430 204 S N 1.129 116.845 115.700 0.026 0.000 2.616 204 S HA 0.581 5.050 4.470 -0.001 0.000 0.277 204 S C -0.437 174.309 174.600 0.244 0.000 1.234 204 S CA -0.730 57.529 58.200 0.098 0.000 1.028 204 S CB 1.786 65.018 63.200 0.053 0.000 0.988 204 S HN 0.424 nan 8.310 nan 0.000 0.522 205 L N 0.000 121.398 121.223 0.292 0.000 2.949 205 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 205 L CA 0.000 55.099 54.840 0.432 0.000 0.813 205 L CB 0.000 42.194 42.059 0.225 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502