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 3kqq_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.697 177.584 0.188 0.000 1.274 24 A CA 0.000 52.124 52.037 0.145 0.000 0.836 24 A CB 0.000 19.045 19.000 0.075 0.000 0.831 25 S N 1.387 117.169 115.700 0.137 0.000 2.469 25 S HA 0.048 4.518 4.470 0.001 0.000 0.238 25 S C 1.989 176.665 174.600 0.126 0.000 0.998 25 S CA 1.372 59.655 58.200 0.138 0.000 0.957 25 S CB -0.297 62.958 63.200 0.091 0.000 0.764 25 S HN 1.152 nan 8.310 nan 0.000 0.514 26 A N 0.476 123.347 122.820 0.084 0.000 1.972 26 A HA -0.087 4.234 4.320 0.001 0.000 0.219 26 A C 1.667 179.251 177.584 0.001 0.000 1.169 26 A CA 1.087 53.123 52.037 -0.003 0.000 0.635 26 A CB -0.826 18.118 19.000 -0.095 0.000 0.810 26 A HN 0.575 nan 8.150 nan 0.000 0.446 27 Y N -0.178 120.201 120.300 0.132 0.000 2.616 27 Y HA -0.096 4.454 4.550 0.001 0.000 0.296 27 Y C 2.399 178.425 175.900 0.211 0.000 1.154 27 Y CA 0.941 59.151 58.100 0.184 0.000 1.325 27 Y CB 0.196 38.729 38.460 0.121 0.000 1.007 27 Y HN 0.308 nan 8.280 nan 0.000 0.542 28 Q N -0.148 119.818 119.800 0.276 0.000 2.378 28 Q HA -0.032 4.309 4.340 0.001 0.000 0.205 28 Q C 1.574 177.679 176.000 0.175 0.000 0.954 28 Q CA 0.990 56.919 55.803 0.210 0.000 0.901 28 Q CB 0.004 28.835 28.738 0.156 0.000 0.981 28 Q HN 0.510 nan 8.270 nan 0.000 0.483 29 R N -0.891 119.702 120.500 0.155 0.000 2.334 29 R HA 0.129 4.469 4.340 0.001 0.000 0.216 29 R C 0.152 176.540 176.300 0.146 0.000 0.905 29 R CA -0.415 55.751 56.100 0.111 0.000 1.064 29 R CB 0.137 30.465 30.300 0.046 0.000 1.046 29 R HN 0.043 nan 8.270 nan 0.000 0.508 30 F N 3.093 123.082 119.950 0.064 0.000 2.571 30 F HA -0.063 4.465 4.527 0.001 0.000 0.390 30 F C -0.032 175.829 175.800 0.102 0.000 1.043 30 F CA 0.362 58.414 58.000 0.086 0.000 1.164 30 F CB 0.367 39.483 39.000 0.193 0.000 1.049 30 F HN -0.057 nan 8.300 nan 0.000 0.552 31 E N 8.781 128.841 120.200 -0.233 0.000 2.055 31 E HA 0.134 4.485 4.350 0.001 0.000 0.274 31 E C -1.821 174.681 176.600 -0.163 0.000 0.949 31 E CA -1.749 54.599 56.400 -0.087 0.000 0.775 31 E CB 1.052 30.718 29.700 -0.056 0.000 1.097 31 E HN 0.477 nan 8.360 nan 0.000 0.404 32 P HA -0.258 nan 4.420 nan 0.000 0.217 32 P C 1.179 178.574 177.300 0.157 0.000 1.162 32 P CA 1.242 64.506 63.100 0.274 0.000 0.901 32 P CB 0.271 32.138 31.700 0.279 0.000 0.793 33 R N -0.615 119.950 120.500 0.108 0.000 2.081 33 R HA -0.026 4.315 4.340 0.001 0.000 0.235 33 R C 2.288 178.621 176.300 0.056 0.000 1.131 33 R CA 1.795 57.949 56.100 0.090 0.000 0.960 33 R CB -1.893 28.463 30.300 0.094 0.000 0.856 33 R HN 0.186 nan 8.270 nan 0.000 0.436 34 A N 0.292 123.124 122.820 0.020 0.000 1.933 34 A HA -0.204 4.116 4.320 0.001 0.000 0.218 34 A C 2.116 179.698 177.584 -0.003 0.000 1.175 34 A CA 1.250 53.283 52.037 -0.007 0.000 0.628 34 A CB -0.711 18.267 19.000 -0.038 0.000 0.814 34 A HN 0.423 nan 8.150 nan 0.000 0.444 35 Y N 0.431 120.647 120.300 -0.140 0.000 2.163 35 Y HA -0.140 4.410 4.550 0.001 0.000 0.288 35 Y C 1.919 177.829 175.900 0.017 0.000 1.136 35 Y CA 1.902 59.959 58.100 -0.071 0.000 1.147 35 Y CB -0.284 38.127 38.460 -0.081 0.000 0.987 35 Y HN 0.211 nan 8.280 nan 0.000 0.509 36 L N 0.028 121.286 121.223 0.058 0.000 2.083 36 L HA -0.217 4.124 4.340 0.001 0.000 0.209 36 L C 2.747 179.564 176.870 -0.087 0.000 1.083 36 L CA 1.763 56.526 54.840 -0.129 0.000 0.752 36 L CB -0.593 41.184 42.059 -0.470 0.000 0.899 36 L HN 0.148 nan 8.230 nan 0.000 0.433 37 R N 0.330 120.815 120.500 -0.024 0.000 2.073 37 R HA -0.167 4.174 4.340 0.001 0.000 0.234 37 R C 2.083 178.338 176.300 -0.074 0.000 1.134 37 R CA 1.820 57.920 56.100 0.001 0.000 0.952 37 R CB -0.122 30.187 30.300 0.015 0.000 0.850 37 R HN 0.372 nan 8.270 nan 0.000 0.433 38 N N 0.375 118.996 118.700 -0.131 0.000 2.309 38 N HA -0.104 4.636 4.740 0.001 0.000 0.182 38 N C 0.712 176.038 175.510 -0.306 0.000 1.018 38 N CA 1.075 54.018 53.050 -0.177 0.000 0.876 38 N CB -0.084 38.309 38.487 -0.156 0.000 0.972 38 N HN 0.368 nan 8.380 nan 0.000 0.434 39 N N -1.229 117.204 118.700 -0.445 0.000 2.382 39 N HA 0.081 4.822 4.740 0.001 0.000 0.200 39 N C 0.162 175.085 175.510 -0.977 0.000 1.122 39 N CA 0.248 52.827 53.050 -0.784 0.000 0.870 39 N CB 0.428 38.241 38.487 -1.124 0.000 1.176 39 N HN 0.255 nan 8.380 nan 0.000 0.474 40 Y N 0.324 120.487 120.300 -0.228 0.000 2.626 40 Y HA 0.544 5.095 4.550 0.001 0.000 0.248 40 Y C 0.560 176.510 175.900 0.084 0.000 1.147 40 Y CA -0.547 57.504 58.100 -0.082 0.000 1.219 40 Y CB 0.788 39.087 38.460 -0.268 0.000 1.279 40 Y HN -0.097 nan 8.280 nan 0.000 0.541 41 A N 0.380 123.253 122.820 0.087 0.000 2.299 41 A HA 0.714 5.035 4.320 0.001 0.000 0.332 41 A C -2.670 174.904 177.584 -0.016 0.000 1.131 41 A CA -2.051 50.025 52.037 0.064 0.000 0.844 41 A CB 0.441 19.476 19.000 0.059 0.000 1.251 41 A HN -0.134 nan 8.150 nan 0.000 0.486 42 P HA 0.056 nan 4.420 nan 0.000 0.266 42 P C -1.804 175.473 177.300 -0.039 0.000 1.186 42 P CA -0.317 62.761 63.100 -0.036 0.000 0.767 42 P CB 0.115 31.796 31.700 -0.031 0.000 0.820 43 P HA 0.095 nan 4.420 nan 0.000 0.230 43 P C 1.084 178.361 177.300 -0.039 0.000 1.168 43 P CA 1.032 64.127 63.100 -0.009 0.000 0.793 43 P CB 0.251 31.977 31.700 0.044 0.000 0.851 44 R N -0.310 120.128 120.500 -0.103 0.000 2.189 44 R HA 0.058 4.399 4.340 0.001 0.000 0.223 44 R C 2.172 178.387 176.300 -0.141 0.000 1.092 44 R CA 1.285 57.288 56.100 -0.163 0.000 0.989 44 R CB -0.798 29.336 30.300 -0.277 0.000 0.876 44 R HN 0.230 nan 8.270 nan 0.000 0.457 45 G N 0.498 109.245 108.800 -0.088 0.000 2.939 45 G HA2 -0.132 3.828 3.960 0.001 0.000 0.210 45 G HA3 -0.132 3.828 3.960 0.001 0.000 0.210 45 G C -0.179 174.648 174.900 -0.122 0.000 1.160 45 G CA -0.311 44.779 45.100 -0.017 0.000 0.770 45 G HN 0.167 nan 8.290 nan 0.000 0.543 46 D N 0.624 120.957 120.400 -0.112 0.000 2.358 46 D HA 0.159 4.800 4.640 0.001 0.000 0.258 46 D C 1.436 177.610 176.300 -0.211 0.000 1.223 46 D CA -0.113 53.805 54.000 -0.137 0.000 0.886 46 D CB 0.524 41.282 40.800 -0.071 0.000 1.120 46 D HN 0.048 nan 8.370 nan 0.000 0.482 47 L N 3.180 124.190 121.223 -0.355 0.000 2.567 47 L HA 0.061 4.402 4.340 0.001 0.000 0.225 47 L C 2.050 178.701 176.870 -0.366 0.000 1.119 47 L CA -0.292 54.204 54.840 -0.573 0.000 0.871 47 L CB -0.075 41.274 42.059 -1.182 0.000 1.036 47 L HN 0.546 nan 8.230 nan 0.000 0.459 48 C N 0.093 119.308 119.300 -0.141 0.000 2.425 48 C HA -0.098 4.362 4.460 0.001 0.000 0.277 48 C C 1.518 176.525 174.990 0.029 0.000 1.280 48 C CA 0.449 59.477 59.018 0.017 0.000 1.744 48 C CB -0.934 26.807 27.740 0.002 0.000 1.989 48 C HN 0.469 nan 8.230 nan 0.000 0.491 49 N N 0.424 119.121 118.700 -0.004 0.000 2.419 49 N HA 0.168 4.908 4.740 0.001 0.000 0.264 49 N C -1.830 173.708 175.510 0.047 0.000 1.031 49 N CA -1.556 51.508 53.050 0.023 0.000 0.951 49 N CB 1.430 39.927 38.487 0.017 0.000 1.101 49 N HN 0.111 nan 8.380 nan 0.000 0.488 50 P HA -0.002 nan 4.420 nan 0.000 0.222 50 P C 0.350 177.727 177.300 0.128 0.000 1.147 50 P CA 0.890 64.044 63.100 0.091 0.000 0.790 50 P CB 0.427 32.178 31.700 0.085 0.000 0.780 51 N N -0.773 118.010 118.700 0.137 0.000 2.398 51 N HA 0.043 4.784 4.740 0.001 0.000 0.188 51 N C 1.142 176.816 175.510 0.274 0.000 1.122 51 N CA 0.405 53.576 53.050 0.201 0.000 0.866 51 N CB -0.253 38.331 38.487 0.162 0.000 0.970 51 N HN 0.117 nan 8.380 nan 0.000 0.462 52 G N -0.425 108.483 108.800 0.181 0.000 2.528 52 G HA2 0.234 4.195 3.960 0.001 0.000 0.289 52 G HA3 0.234 4.195 3.960 0.001 0.000 0.289 52 G C 1.107 175.960 174.900 -0.079 0.000 1.192 52 G CA -0.520 44.655 45.100 0.125 0.000 0.921 52 G HN 0.037 nan 8.290 nan 0.000 0.512 53 V N 1.519 121.280 119.914 -0.254 0.000 2.407 53 V HA -0.051 4.069 4.120 0.001 0.000 0.248 53 V C 2.632 178.610 176.094 -0.193 0.000 1.055 53 V CA 3.075 65.033 62.300 -0.570 0.000 1.049 53 V CB -0.853 30.727 31.823 -0.404 0.000 0.662 53 V HN 0.840 nan 8.190 nan 0.000 0.455 54 G N 0.036 108.770 108.800 -0.110 0.000 2.480 54 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 54 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 54 G C -0.145 174.772 174.900 0.028 0.000 1.200 54 G CA 1.159 46.255 45.100 -0.006 0.000 0.782 54 G HN 0.536 nan 8.290 nan 0.000 0.554 55 P HA -0.147 nan 4.420 nan 0.000 0.215 55 P C 1.330 178.663 177.300 0.055 0.000 1.153 55 P CA 1.149 64.260 63.100 0.018 0.000 0.853 55 P CB -0.121 31.593 31.700 0.024 0.000 0.788 56 W N 1.433 122.649 121.300 -0.139 0.000 2.333 56 W HA -0.198 4.462 4.660 0.001 0.000 0.316 56 W C 2.104 178.556 176.519 -0.112 0.000 1.215 56 W CA 1.895 59.147 57.345 -0.155 0.000 1.278 56 W CB -0.544 28.690 29.460 -0.377 0.000 1.154 56 W HN -0.183 nan 8.180 nan 0.000 0.486 57 K N -0.144 120.355 120.400 0.165 0.000 2.032 57 K HA -0.211 4.110 4.320 0.001 0.000 0.209 57 K C 2.042 178.620 176.600 -0.037 0.000 1.048 57 K CA 1.976 58.315 56.287 0.087 0.000 0.927 57 K CB -0.898 31.820 32.500 0.363 0.000 0.712 57 K HN 0.272 nan 8.250 nan 0.000 0.441 58 L N 0.538 121.804 121.223 0.070 0.000 2.079 58 L HA -0.205 4.136 4.340 0.001 0.000 0.210 58 L C 2.742 179.573 176.870 -0.066 0.000 1.081 58 L CA 1.202 56.087 54.840 0.076 0.000 0.752 58 L CB -0.374 41.772 42.059 0.145 0.000 0.896 58 L HN 0.212 nan 8.230 nan 0.000 0.433 59 R N -0.692 119.711 120.500 -0.162 0.000 2.073 59 R HA -0.172 4.168 4.340 0.001 0.000 0.234 59 R C 2.509 178.562 176.300 -0.411 0.000 1.134 59 R CA 1.953 57.912 56.100 -0.235 0.000 0.952 59 R CB -0.405 29.749 30.300 -0.244 0.000 0.850 59 R HN 0.397 nan 8.270 nan 0.000 0.433 60 C N 0.520 119.387 119.300 -0.722 0.000 2.413 60 C HA -0.120 4.340 4.460 0.001 0.000 0.276 60 C C 2.592 177.079 174.990 -0.838 0.000 1.236 60 C CA 0.699 59.039 59.018 -1.130 0.000 1.735 60 C CB -0.973 25.652 27.740 -1.858 0.000 2.031 60 C HN 0.490 nan 8.230 nan 0.000 0.474 61 L N 0.965 121.935 121.223 -0.421 0.000 2.017 61 L HA -0.174 4.166 4.340 0.001 0.000 0.208 61 L C 2.898 179.796 176.870 0.047 0.000 1.073 61 L CA 1.800 56.608 54.840 -0.054 0.000 0.745 61 L CB -0.860 41.262 42.059 0.105 0.000 0.894 61 L HN 0.356 nan 8.230 nan 0.000 0.432 62 A N -0.490 122.323 122.820 -0.011 0.000 1.877 62 A HA -0.257 4.063 4.320 0.001 0.000 0.216 62 A C 2.219 179.786 177.584 -0.028 0.000 1.186 62 A CA 1.666 53.723 52.037 0.033 0.000 0.620 62 A CB -0.573 18.432 19.000 0.008 0.000 0.822 62 A HN 0.468 nan 8.150 nan 0.000 0.443 63 Q N -0.843 118.876 119.800 -0.135 0.000 2.061 63 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 63 Q C 2.240 178.122 176.000 -0.196 0.000 0.984 63 Q CA 2.149 57.863 55.803 -0.148 0.000 0.846 63 Q CB -0.520 28.103 28.738 -0.191 0.000 0.902 63 Q HN 0.687 nan 8.270 nan 0.000 0.421 64 T N 0.516 114.877 114.554 -0.321 0.000 2.684 64 T HA -0.151 4.199 4.350 0.001 0.000 0.267 64 T C 1.379 175.687 174.700 -0.652 0.000 1.036 64 T CA 1.321 63.079 62.100 -0.570 0.000 1.148 64 T CB -0.363 68.095 68.868 -0.684 0.000 0.863 64 T HN 0.206 nan 8.240 nan 0.000 0.436 65 F N 1.214 120.928 119.950 -0.393 0.000 2.407 65 F HA 0.180 4.708 4.527 0.001 0.000 0.299 65 F C 2.483 178.105 175.800 -0.297 0.000 1.097 65 F CA 0.395 58.112 58.000 -0.472 0.000 1.422 65 F CB -0.276 38.410 39.000 -0.525 0.000 1.067 65 F HN 0.118 nan 8.300 nan 0.000 0.539 66 A N -0.215 122.601 122.820 -0.008 0.000 2.209 66 A HA -0.101 4.219 4.320 0.001 0.000 0.212 66 A C 2.186 179.772 177.584 0.004 0.000 1.158 66 A CA 1.517 53.578 52.037 0.040 0.000 0.742 66 A CB -1.213 17.802 19.000 0.026 0.000 0.790 66 A HN 0.394 nan 8.150 nan 0.000 0.472 67 T N -4.142 110.368 114.554 -0.072 0.000 2.951 67 T HA 0.266 4.616 4.350 0.001 0.000 0.268 67 T C 1.656 176.354 174.700 -0.003 0.000 1.073 67 T CA 1.386 63.462 62.100 -0.041 0.000 1.134 67 T CB -0.389 68.431 68.868 -0.079 0.000 0.884 67 T HN 1.611 nan 8.240 nan 0.000 0.479 68 G N 1.052 109.842 108.800 -0.016 0.000 2.179 68 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 68 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 68 G C 0.586 175.493 174.900 0.012 0.000 0.977 68 G CA 0.449 45.568 45.100 0.033 0.000 0.641 68 G HN 0.605 nan 8.290 nan 0.000 0.533 69 E N -0.778 119.399 120.200 -0.038 0.000 2.479 69 E HA 0.298 4.648 4.350 0.001 0.000 0.193 69 E C 0.355 176.864 176.600 -0.152 0.000 1.049 69 E CA 0.319 56.732 56.400 0.022 0.000 0.870 69 E CB 0.785 30.607 29.700 0.202 0.000 0.944 69 E HN 0.335 nan 8.360 nan 0.000 0.492 70 V N 2.094 121.830 119.914 -0.296 0.000 2.284 70 V HA 0.253 4.373 4.120 0.001 0.000 0.274 70 V C -0.342 175.797 176.094 0.074 0.000 1.023 70 V CA -0.515 61.599 62.300 -0.309 0.000 0.808 70 V CB 0.700 32.153 31.823 -0.616 0.000 1.035 70 V HN 0.111 nan 8.190 nan 0.000 0.445 71 S N 2.413 118.202 115.700 0.149 0.000 2.638 71 S HA 1.039 5.509 4.470 0.001 0.000 0.274 71 S C -0.214 174.323 174.600 -0.106 0.000 1.157 71 S CA -0.233 57.894 58.200 -0.121 0.000 0.826 71 S CB 2.556 65.728 63.200 -0.046 0.000 1.139 71 S HN 1.536 nan 8.310 nan 0.000 0.474 72 G N 0.344 108.880 108.800 -0.440 0.000 2.350 72 G HA2 0.259 4.220 3.960 0.001 0.000 0.282 72 G HA3 0.259 4.220 3.960 0.001 0.000 0.282 72 G C -0.337 174.485 174.900 -0.129 0.000 1.314 72 G CA -0.218 44.832 45.100 -0.084 0.000 0.915 72 G HN 0.777 nan 8.290 nan 0.000 0.499 73 R N -0.874 119.729 120.500 0.171 0.000 2.103 73 R HA 0.292 4.633 4.340 0.001 0.000 0.212 73 R C 1.303 177.811 176.300 0.347 0.000 1.107 73 R CA 1.669 57.875 56.100 0.176 0.000 1.025 73 R CB -0.004 30.360 30.300 0.106 0.000 0.929 73 R HN 0.843 nan 8.270 nan 0.000 0.456 74 T N -1.197 113.574 114.554 0.362 0.000 2.885 74 T HA 0.575 4.926 4.350 0.001 0.000 0.285 74 T C -0.627 174.112 174.700 0.064 0.000 1.019 74 T CA -0.799 61.430 62.100 0.214 0.000 1.010 74 T CB 1.988 70.918 68.868 0.103 0.000 1.022 74 T HN 0.114 nan 8.240 nan 0.000 0.466 75 L N 2.497 123.654 121.223 -0.109 0.000 2.445 75 L HA 0.780 5.120 4.340 0.001 0.000 0.262 75 L C -1.858 174.909 176.870 -0.172 0.000 0.974 75 L CA -1.213 53.430 54.840 -0.328 0.000 0.822 75 L CB 1.804 43.436 42.059 -0.711 0.000 1.339 75 L HN 0.809 nan 8.230 nan 0.000 0.409 76 I N 2.697 123.176 120.570 -0.152 0.000 2.545 76 I HA 0.348 4.519 4.170 0.001 0.000 0.292 76 I C -1.314 174.734 176.117 -0.115 0.000 1.040 76 I CA -0.516 60.720 61.300 -0.106 0.000 1.068 76 I CB 2.015 39.973 38.000 -0.070 0.000 1.251 76 I HN 0.496 nan 8.210 nan 0.000 0.424 77 D N 7.030 127.363 120.400 -0.112 0.000 2.373 77 D HA 0.323 4.964 4.640 0.001 0.000 0.227 77 D C -0.534 175.704 176.300 -0.105 0.000 1.091 77 D CA -0.369 53.559 54.000 -0.121 0.000 0.840 77 D CB 0.838 41.551 40.800 -0.145 0.000 1.060 77 D HN 0.133 nan 8.370 nan 0.000 0.502 78 I N 3.173 123.683 120.570 -0.100 0.000 2.396 78 I HA 0.296 4.466 4.170 0.001 0.000 0.289 78 I C 1.469 177.528 176.117 -0.097 0.000 1.056 78 I CA -0.381 60.863 61.300 -0.093 0.000 1.365 78 I CB 0.194 38.139 38.000 -0.092 0.000 1.407 78 I HN 0.746 nan 8.210 nan 0.000 0.509 79 G N 4.702 113.442 108.800 -0.099 0.000 2.370 79 G HA2 -0.251 3.710 3.960 0.001 0.000 0.295 79 G HA3 -0.251 3.710 3.960 0.001 0.000 0.295 79 G C 0.839 175.680 174.900 -0.098 0.000 1.045 79 G CA 0.422 45.458 45.100 -0.108 0.000 1.199 79 G HN 0.651 nan 8.290 nan 0.000 0.513 80 S N -0.195 115.441 115.700 -0.106 0.000 2.447 80 S HA 0.264 4.734 4.470 0.001 0.000 0.233 80 S C 2.449 176.990 174.600 -0.098 0.000 1.006 80 S CA 1.309 59.438 58.200 -0.119 0.000 0.957 80 S CB -0.348 62.773 63.200 -0.131 0.000 0.773 80 S HN 2.377 nan 8.310 nan 0.000 0.507 81 G N 2.074 110.807 108.800 -0.111 0.000 2.581 81 G HA2 -0.270 3.691 3.960 0.001 0.000 0.291 81 G HA3 -0.270 3.691 3.960 0.001 0.000 0.291 81 G C -2.429 172.449 174.900 -0.037 0.000 1.277 81 G CA 0.215 45.245 45.100 -0.116 0.000 0.959 81 G HN 0.370 nan 8.290 nan 0.000 0.554 82 P HA 0.243 nan 4.420 nan 0.000 0.254 82 P C 0.402 177.747 177.300 0.074 0.000 1.494 82 P CA 1.155 64.313 63.100 0.096 0.000 0.961 82 P CB 0.146 31.949 31.700 0.172 0.000 1.493 83 T N -2.955 111.555 114.554 -0.073 0.000 2.912 83 T HA 0.465 4.815 4.350 0.001 0.000 0.288 83 T C 0.678 174.940 174.700 -0.731 0.000 1.030 83 T CA -0.592 61.291 62.100 -0.361 0.000 1.020 83 T CB 1.990 70.702 68.868 -0.260 0.000 1.056 83 T HN -0.148 nan 8.240 nan 0.000 0.480 84 V N 0.051 119.109 119.914 -1.426 0.000 3.451 84 V HA 0.220 4.340 4.120 0.001 0.000 0.288 84 V C 1.750 177.248 176.094 -0.994 0.000 1.502 84 V CA 0.404 62.018 62.300 -1.143 0.000 1.026 84 V CB -1.660 29.378 31.823 -1.307 0.000 0.840 84 V HN 0.950 nan 8.190 nan 0.000 0.437 85 Y N 2.719 122.331 120.300 -1.146 0.000 2.241 85 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 85 Y C 2.256 177.990 175.900 -0.276 0.000 1.166 85 Y CA 1.857 59.602 58.100 -0.592 0.000 1.203 85 Y CB -0.759 37.418 38.460 -0.472 0.000 0.977 85 Y HN 0.459 nan 8.280 nan 0.000 0.529 86 Q N 1.401 120.494 119.800 -1.177 0.000 2.482 86 Q HA 0.024 4.365 4.340 0.001 0.000 0.209 86 Q C 0.907 176.688 176.000 -0.364 0.000 0.961 86 Q CA 0.967 56.306 55.803 -0.772 0.000 0.945 86 Q CB -0.301 27.931 28.738 -0.843 0.000 1.012 86 Q HN 0.756 nan 8.270 nan 0.000 0.515 87 L N -0.385 120.637 121.223 -0.336 0.000 2.966 87 L HA 0.206 4.547 4.340 0.001 0.000 0.262 87 L C 1.781 178.549 176.870 -0.171 0.000 1.165 87 L CA -0.159 54.545 54.840 -0.227 0.000 0.978 87 L CB 0.051 41.981 42.059 -0.216 0.000 1.337 87 L HN 0.012 nan 8.230 nan 0.000 0.563 88 L N -0.241 120.904 121.223 -0.130 0.000 1.989 88 L HA -0.189 4.152 4.340 0.001 0.000 0.211 88 L C 2.539 179.377 176.870 -0.054 0.000 1.071 88 L CA 1.525 56.341 54.840 -0.040 0.000 0.749 88 L CB -0.513 41.572 42.059 0.044 0.000 0.890 88 L HN 0.208 nan 8.230 nan 0.000 0.431 89 S N -0.438 115.209 115.700 -0.089 0.000 2.406 89 S HA -0.030 4.440 4.470 0.001 0.000 0.228 89 S C 2.126 176.464 174.600 -0.438 0.000 1.020 89 S CA 0.907 59.023 58.200 -0.140 0.000 0.965 89 S CB -0.146 63.034 63.200 -0.034 0.000 0.798 89 S HN 0.465 nan 8.310 nan 0.000 0.488 90 A N 1.085 123.513 122.820 -0.654 0.000 1.969 90 A HA -0.127 4.194 4.320 0.001 0.000 0.218 90 A C 2.410 179.855 177.584 -0.231 0.000 1.169 90 A CA 1.419 52.900 52.037 -0.926 0.000 0.635 90 A CB -1.271 17.395 19.000 -0.557 0.000 0.810 90 A HN 0.799 nan 8.150 nan 0.000 0.445 91 C N -0.194 119.030 119.300 -0.126 0.000 2.449 91 C HA 0.052 4.512 4.460 0.001 0.000 0.283 91 C C 2.386 177.371 174.990 -0.009 0.000 1.453 91 C CA 0.785 59.792 59.018 -0.018 0.000 1.779 91 C CB -1.773 25.961 27.740 -0.010 0.000 1.779 91 C HN 0.656 nan 8.230 nan 0.000 0.546 92 S N -1.207 114.457 115.700 -0.060 0.000 2.577 92 S HA 0.164 4.634 4.470 0.001 0.000 0.219 92 S C 0.629 174.999 174.600 -0.384 0.000 0.962 92 S CA 0.117 58.202 58.200 -0.192 0.000 0.921 92 S CB -0.826 62.226 63.200 -0.247 0.000 0.789 92 S HN 0.822 nan 8.310 nan 0.000 0.497 93 H N -0.290 118.707 119.070 -0.122 0.000 2.893 93 H HA 0.501 5.058 4.556 0.001 0.000 0.270 93 H C -1.084 173.863 175.328 -0.636 0.000 1.095 93 H CA -0.313 55.564 56.048 -0.285 0.000 1.186 93 H CB 0.397 30.035 29.762 -0.208 0.000 1.562 93 H HN 0.370 nan 8.280 nan 0.000 0.536 94 F N 0.548 120.526 119.950 0.046 0.000 2.607 94 F HA 0.187 4.715 4.527 0.001 0.000 0.322 94 F C 0.722 176.523 175.800 0.003 0.000 1.176 94 F CA -0.967 57.055 58.000 0.036 0.000 0.977 94 F CB 1.824 40.851 39.000 0.044 0.000 1.242 94 F HN 0.092 nan 8.300 nan 0.000 0.465 95 E N -0.163 120.119 120.200 0.137 0.000 2.318 95 E HA -0.014 4.336 4.350 0.001 0.000 0.193 95 E C -0.280 176.370 176.600 0.083 0.000 0.998 95 E CA 0.403 56.848 56.400 0.075 0.000 0.859 95 E CB 0.696 30.416 29.700 0.032 0.000 0.812 95 E HN 0.364 nan 8.360 nan 0.000 0.492 96 D N 1.173 121.644 120.400 0.118 0.000 2.440 96 D HA 0.323 4.964 4.640 0.001 0.000 0.239 96 D C -1.011 175.334 176.300 0.075 0.000 1.084 96 D CA -0.505 53.543 54.000 0.081 0.000 0.843 96 D CB 0.961 41.803 40.800 0.070 0.000 1.097 96 D HN 0.072 nan 8.370 nan 0.000 0.531 97 I N 2.347 122.940 120.570 0.039 0.000 2.465 97 I HA 0.243 4.413 4.170 0.001 0.000 0.291 97 I C -0.115 175.994 176.117 -0.013 0.000 1.014 97 I CA -0.601 60.700 61.300 0.001 0.000 1.093 97 I CB 2.367 40.365 38.000 -0.003 0.000 1.267 97 I HN 0.130 nan 8.210 nan 0.000 0.431 98 T N 6.952 121.484 114.554 -0.036 0.000 2.786 98 T HA 0.569 4.920 4.350 0.001 0.000 0.283 98 T C -0.211 174.456 174.700 -0.054 0.000 0.992 98 T CA -0.550 61.528 62.100 -0.035 0.000 0.954 98 T CB 1.243 70.092 68.868 -0.032 0.000 0.934 98 T HN 0.372 nan 8.240 nan 0.000 0.440 99 M N 2.869 122.440 119.600 -0.048 0.000 2.472 99 M HA 0.597 5.078 4.480 0.001 0.000 0.331 99 M C 0.266 176.532 176.300 -0.058 0.000 1.170 99 M CA -0.777 54.484 55.300 -0.065 0.000 1.009 99 M CB 2.054 34.615 32.600 -0.064 0.000 1.672 99 M HN 0.732 nan 8.290 nan 0.000 0.453 100 T N -1.518 112.994 114.554 -0.070 0.000 2.903 100 T HA 0.782 5.133 4.350 0.001 0.000 0.299 100 T C -1.502 173.154 174.700 -0.073 0.000 1.093 100 T CA -0.759 61.303 62.100 -0.063 0.000 1.002 100 T CB 2.619 71.451 68.868 -0.060 0.000 1.127 100 T HN 0.734 nan 8.240 nan 0.000 0.488 101 D N -0.601 119.760 120.400 -0.066 0.000 2.653 101 D HA 0.397 5.038 4.640 0.001 0.000 0.258 101 D C -0.346 175.928 176.300 -0.043 0.000 1.252 101 D CA -0.688 53.269 54.000 -0.073 0.000 0.777 101 D CB 1.432 42.172 40.800 -0.102 0.000 1.339 101 D HN 0.422 nan 8.370 nan 0.000 0.422 102 F N 1.244 121.072 119.950 -0.204 0.000 2.335 102 F HA 0.396 4.923 4.527 0.001 0.000 0.296 102 F C -0.046 175.667 175.800 -0.146 0.000 1.091 102 F CA 0.606 58.496 58.000 -0.183 0.000 1.399 102 F CB 0.251 39.101 39.000 -0.249 0.000 1.067 102 F HN 0.233 nan 8.300 nan 0.000 0.520 103 L N 1.003 122.138 121.223 -0.145 0.000 2.312 103 L HA 0.200 4.540 4.340 0.001 0.000 0.281 103 L C 1.451 178.245 176.870 -0.126 0.000 1.070 103 L CA -0.369 54.373 54.840 -0.164 0.000 0.805 103 L CB 1.469 43.476 42.059 -0.086 0.000 1.174 103 L HN 0.002 nan 8.230 nan 0.000 0.434 104 E N 2.772 122.902 120.200 -0.118 0.000 2.070 104 E HA -0.214 4.136 4.350 0.001 0.000 0.197 104 E C 1.628 178.222 176.600 -0.009 0.000 1.004 104 E CA 2.256 58.618 56.400 -0.063 0.000 0.805 104 E CB -0.087 29.582 29.700 -0.053 0.000 0.744 104 E HN 0.522 nan 8.360 nan 0.000 0.451 105 V N -0.422 119.507 119.914 0.024 0.000 2.332 105 V HA -0.318 3.803 4.120 0.001 0.000 0.248 105 V C 1.966 178.111 176.094 0.085 0.000 1.055 105 V CA 2.373 64.718 62.300 0.075 0.000 1.038 105 V CB -1.235 30.665 31.823 0.128 0.000 0.651 105 V HN 0.251 nan 8.190 nan 0.000 0.450 106 N N 0.406 119.140 118.700 0.056 0.000 2.069 106 N HA -0.152 4.589 4.740 0.001 0.000 0.191 106 N C 2.108 177.640 175.510 0.035 0.000 1.031 106 N CA 1.742 54.818 53.050 0.045 0.000 0.852 106 N CB -0.245 38.212 38.487 -0.050 0.000 1.018 106 N HN 0.490 nan 8.380 nan 0.000 0.423 107 R N 0.917 121.420 120.500 0.005 0.000 2.105 107 R HA -0.136 4.205 4.340 0.001 0.000 0.239 107 R C 2.184 178.510 176.300 0.043 0.000 1.135 107 R CA 1.189 57.295 56.100 0.010 0.000 0.967 107 R CB -0.237 30.053 30.300 -0.016 0.000 0.861 107 R HN 0.429 nan 8.270 nan 0.000 0.442 108 Q N 0.193 120.022 119.800 0.049 0.000 2.050 108 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 108 Q C 2.013 178.075 176.000 0.103 0.000 0.980 108 Q CA 1.526 57.370 55.803 0.068 0.000 0.840 108 Q CB -0.011 28.765 28.738 0.063 0.000 0.898 108 Q HN 0.210 nan 8.270 nan 0.000 0.424 109 E N 0.787 121.059 120.200 0.120 0.000 2.077 109 E HA -0.162 4.188 4.350 0.001 0.000 0.193 109 E C 1.788 178.511 176.600 0.205 0.000 0.989 109 E CA 0.955 57.455 56.400 0.166 0.000 0.800 109 E CB -0.191 29.611 29.700 0.171 0.000 0.746 109 E HN 0.276 nan 8.360 nan 0.000 0.452 110 L N -0.454 120.866 121.223 0.161 0.000 2.012 110 L HA -0.132 4.209 4.340 0.001 0.000 0.210 110 L C 2.511 179.513 176.870 0.220 0.000 1.073 110 L CA 1.361 56.308 54.840 0.179 0.000 0.748 110 L CB -1.005 41.108 42.059 0.089 0.000 0.891 110 L HN 0.361 nan 8.230 nan 0.000 0.431 111 G N -0.360 108.530 108.800 0.150 0.000 2.476 111 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 111 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 111 G C 1.715 176.706 174.900 0.152 0.000 1.164 111 G CA 0.706 45.881 45.100 0.126 0.000 0.768 111 G HN 0.272 nan 8.290 nan 0.000 0.560 112 R N -1.250 119.357 120.500 0.177 0.000 2.103 112 R HA -0.167 4.173 4.340 0.001 0.000 0.242 112 R C 2.286 178.729 176.300 0.238 0.000 1.142 112 R CA 1.673 57.884 56.100 0.185 0.000 0.960 112 R CB -0.379 30.041 30.300 0.199 0.000 0.858 112 R HN 0.596 nan 8.270 nan 0.000 0.439 113 W N 0.888 122.281 121.300 0.155 0.000 2.443 113 W HA -0.013 4.647 4.660 0.001 0.000 0.296 113 W C 1.669 178.265 176.519 0.128 0.000 1.202 113 W CA 0.808 58.266 57.345 0.188 0.000 1.312 113 W CB -0.198 29.436 29.460 0.291 0.000 1.120 113 W HN -0.061 nan 8.180 nan 0.000 0.536 114 L N 0.511 121.897 121.223 0.273 0.000 2.127 114 L HA -0.238 4.102 4.340 0.001 0.000 0.211 114 L C 2.021 178.844 176.870 -0.078 0.000 1.089 114 L CA 1.094 55.980 54.840 0.077 0.000 0.757 114 L CB -0.704 41.444 42.059 0.149 0.000 0.899 114 L HN 0.041 nan 8.230 nan 0.000 0.434 115 Q N -0.222 119.559 119.800 -0.032 0.000 2.280 115 Q HA 0.043 4.383 4.340 0.001 0.000 0.201 115 Q C 0.056 176.011 176.000 -0.075 0.000 0.890 115 Q CA 0.013 55.790 55.803 -0.044 0.000 0.947 115 Q CB 0.419 29.159 28.738 0.002 0.000 1.081 115 Q HN 0.437 nan 8.270 nan 0.000 0.502 116 E N 0.870 120.987 120.200 -0.139 0.000 2.440 116 E HA -0.226 4.124 4.350 0.001 0.000 0.246 116 E C -0.631 175.948 176.600 -0.035 0.000 1.165 116 E CA 0.502 56.824 56.400 -0.130 0.000 0.726 116 E CB -1.105 28.508 29.700 -0.145 0.000 1.271 116 E HN 0.496 nan 8.360 nan 0.000 0.397 117 E N 0.336 120.541 120.200 0.008 0.000 2.397 117 E HA 0.185 4.535 4.350 0.001 0.000 0.254 117 E C -2.167 174.464 176.600 0.052 0.000 1.231 117 E CA -1.625 54.795 56.400 0.034 0.000 0.954 117 E CB 0.302 30.033 29.700 0.052 0.000 1.024 117 E HN -0.028 nan 8.360 nan 0.000 0.481 118 P HA 0.086 nan 4.420 nan 0.000 0.275 118 P C 0.264 177.610 177.300 0.075 0.000 1.227 118 P CA 0.388 63.520 63.100 0.054 0.000 0.781 118 P CB 0.647 32.372 31.700 0.042 0.000 0.906 119 G N 1.257 110.103 108.800 0.076 0.000 2.184 119 G HA2 -0.199 3.761 3.960 0.001 0.000 0.264 119 G HA3 -0.199 3.761 3.960 0.001 0.000 0.264 119 G C 0.512 175.493 174.900 0.135 0.000 0.975 119 G CA 0.026 45.179 45.100 0.089 0.000 0.642 119 G HN 0.860 nan 8.290 nan 0.000 0.536 120 A N -0.262 122.657 122.820 0.165 0.000 2.555 120 A HA 0.472 4.792 4.320 0.001 0.000 0.233 120 A C 0.397 178.150 177.584 0.281 0.000 1.060 120 A CA 0.370 52.573 52.037 0.277 0.000 0.759 120 A CB 0.135 19.326 19.000 0.318 0.000 0.995 120 A HN 1.389 nan 8.150 nan 0.000 0.506 121 F N 1.655 121.721 119.950 0.193 0.000 2.553 121 F HA 0.220 4.748 4.527 0.001 0.000 0.356 121 F C 0.748 176.547 175.800 -0.002 0.000 1.142 121 F CA 0.273 58.263 58.000 -0.017 0.000 1.322 121 F CB 0.477 39.364 39.000 -0.188 0.000 1.126 121 F HN 0.653 nan 8.300 nan 0.000 0.599 122 N N 4.951 123.091 118.700 -0.932 0.000 2.500 122 N HA 0.097 4.838 4.740 0.001 0.000 0.236 122 N C -0.599 174.607 175.510 -0.507 0.000 1.022 122 N CA -0.424 52.353 53.050 -0.455 0.000 0.935 122 N CB 0.055 38.318 38.487 -0.374 0.000 1.147 122 N HN 0.656 nan 8.380 nan 0.000 0.512 123 W N 1.817 123.203 121.300 0.143 0.000 3.290 123 W HA 0.086 4.747 4.660 0.001 0.000 0.287 123 W C 2.174 178.832 176.519 0.233 0.000 1.288 123 W CA -0.070 57.383 57.345 0.180 0.000 1.725 123 W CB 0.117 29.525 29.460 -0.086 0.000 1.103 123 W HN 0.650 nan 8.180 nan 0.000 0.670 124 S N 0.476 116.342 115.700 0.277 0.000 2.387 124 S HA -0.298 4.172 4.470 0.001 0.000 0.230 124 S C 1.895 176.406 174.600 -0.148 0.000 1.035 124 S CA 1.381 59.567 58.200 -0.023 0.000 1.014 124 S CB -0.438 62.515 63.200 -0.411 0.000 0.836 124 S HN 0.075 nan 8.310 nan 0.000 0.466 125 M N 0.464 120.025 119.600 -0.066 0.000 2.106 125 M HA -0.069 4.411 4.480 0.001 0.000 0.259 125 M C 2.094 178.413 176.300 0.031 0.000 1.068 125 M CA 1.550 56.804 55.300 -0.077 0.000 1.100 125 M CB -1.744 30.761 32.600 -0.158 0.000 1.351 125 M HN 0.422 nan 8.290 nan 0.000 0.404 126 Y N 0.428 120.828 120.300 0.167 0.000 2.220 126 Y HA -0.087 4.464 4.550 0.001 0.000 0.291 126 Y C 2.764 178.801 175.900 0.229 0.000 1.129 126 Y CA 1.456 59.695 58.100 0.231 0.000 1.161 126 Y CB -0.910 37.766 38.460 0.359 0.000 0.997 126 Y HN 0.250 nan 8.280 nan 0.000 0.522 127 S N 0.098 116.036 115.700 0.397 0.000 2.359 127 S HA -0.294 4.176 4.470 0.001 0.000 0.224 127 S C 1.891 176.668 174.600 0.295 0.000 1.035 127 S CA 1.678 60.090 58.200 0.354 0.000 1.018 127 S CB -0.561 62.928 63.200 0.481 0.000 0.876 127 S HN 0.515 nan 8.310 nan 0.000 0.448 128 Q N 0.230 120.140 119.800 0.183 0.000 2.077 128 Q HA -0.162 4.178 4.340 0.001 0.000 0.206 128 Q C 2.141 178.187 176.000 0.076 0.000 0.989 128 Q CA 1.535 57.389 55.803 0.085 0.000 0.853 128 Q CB -0.275 28.361 28.738 -0.170 0.000 0.907 128 Q HN 0.660 nan 8.270 nan 0.000 0.418 129 H N -0.807 118.282 119.070 0.032 0.000 2.428 129 H HA 0.020 4.577 4.556 0.001 0.000 0.296 129 H C 2.014 177.379 175.328 0.062 0.000 1.062 129 H CA 0.998 57.060 56.048 0.022 0.000 1.350 129 H CB 0.208 29.952 29.762 -0.030 0.000 1.403 129 H HN 0.313 nan 8.280 nan 0.000 0.533 130 A N 0.369 123.315 122.820 0.210 0.000 1.933 130 A HA -0.148 4.172 4.320 0.001 0.000 0.218 130 A C 2.693 180.345 177.584 0.113 0.000 1.175 130 A CA 1.234 53.364 52.037 0.155 0.000 0.628 130 A CB -0.945 18.155 19.000 0.166 0.000 0.814 130 A HN 0.456 nan 8.150 nan 0.000 0.444 131 C N -1.287 118.088 119.300 0.125 0.000 2.440 131 C HA -0.028 4.432 4.460 0.001 0.000 0.278 131 C C 2.500 177.522 174.990 0.054 0.000 1.295 131 C CA 0.881 59.959 59.018 0.101 0.000 1.738 131 C CB -1.332 26.496 27.740 0.147 0.000 1.987 131 C HN 0.567 nan 8.230 nan 0.000 0.492 132 L N 0.763 121.997 121.223 0.018 0.000 1.994 132 L HA -0.099 4.241 4.340 0.001 0.000 0.208 132 L C 2.256 179.127 176.870 0.001 0.000 1.071 132 L CA 1.849 56.671 54.840 -0.030 0.000 0.745 132 L CB -0.915 41.056 42.059 -0.146 0.000 0.892 132 L HN 0.313 nan 8.230 nan 0.000 0.431 133 I N -1.000 119.586 120.570 0.026 0.000 2.179 133 I HA -0.293 3.878 4.170 0.001 0.000 0.242 133 I C 2.352 178.484 176.117 0.025 0.000 1.088 133 I CA 1.173 62.491 61.300 0.029 0.000 1.357 133 I CB -0.355 37.670 38.000 0.042 0.000 1.051 133 I HN 0.313 nan 8.210 nan 0.000 0.409 134 E N 0.741 120.964 120.200 0.037 0.000 2.118 134 E HA -0.156 4.194 4.350 0.001 0.000 0.195 134 E C 1.366 177.983 176.600 0.029 0.000 0.992 134 E CA 0.892 57.315 56.400 0.038 0.000 0.804 134 E CB -0.230 29.500 29.700 0.049 0.000 0.741 134 E HN 0.619 nan 8.360 nan 0.000 0.458 135 G N 1.300 110.115 108.800 0.025 0.000 2.272 135 G HA2 -0.320 3.640 3.960 0.001 0.000 0.280 135 G HA3 -0.320 3.640 3.960 0.001 0.000 0.280 135 G C 0.259 175.169 174.900 0.016 0.000 1.067 135 G CA 0.753 45.864 45.100 0.018 0.000 0.902 135 G HN 0.246 nan 8.290 nan 0.000 0.500 136 K N -0.392 120.019 120.400 0.018 0.000 2.455 136 K HA 0.454 4.774 4.320 0.001 0.000 0.206 136 K C 1.755 178.361 176.600 0.010 0.000 1.027 136 K CA 0.069 56.363 56.287 0.012 0.000 1.113 136 K CB 0.741 33.246 32.500 0.008 0.000 0.850 136 K HN 1.247 nan 8.250 nan 0.000 0.503 137 G N 2.202 111.011 108.800 0.015 0.000 2.168 137 G HA2 -0.348 3.612 3.960 0.001 0.000 0.257 137 G HA3 -0.348 3.612 3.960 0.001 0.000 0.257 137 G C -0.158 174.753 174.900 0.018 0.000 0.997 137 G CA 0.394 45.503 45.100 0.015 0.000 0.708 137 G HN 0.492 nan 8.290 nan 0.000 0.520 138 E N 0.332 120.547 120.200 0.025 0.000 2.360 138 E HA 0.383 4.734 4.350 0.001 0.000 0.269 138 E C 1.411 178.040 176.600 0.049 0.000 1.022 138 E CA -0.268 56.148 56.400 0.026 0.000 0.887 138 E CB 0.291 30.009 29.700 0.029 0.000 0.990 138 E HN 0.664 nan 8.360 nan 0.000 0.426 139 C N 5.479 124.788 119.300 0.015 0.000 2.605 139 C HA 0.296 4.757 4.460 0.001 0.000 0.404 139 C C 1.769 176.770 174.990 0.018 0.000 1.284 139 C CA -0.769 58.248 59.018 -0.002 0.000 2.199 139 C CB -0.329 27.340 27.740 -0.118 0.000 2.647 139 C HN 1.045 nan 8.230 nan 0.000 0.604 140 W N 1.516 122.847 121.300 0.051 0.000 2.519 140 W HA 0.012 4.673 4.660 0.001 0.000 0.266 140 W C 1.287 177.862 176.519 0.094 0.000 1.253 140 W CA 0.932 58.328 57.345 0.084 0.000 1.274 140 W CB -1.058 28.466 29.460 0.106 0.000 1.114 140 W HN 0.764 nan 8.180 nan 0.000 0.596 141 Q N 1.256 120.702 119.800 -0.589 0.000 2.172 141 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 141 Q C 1.629 177.526 176.000 -0.172 0.000 0.964 141 Q CA 1.940 57.461 55.803 -0.471 0.000 0.855 141 Q CB -0.500 27.842 28.738 -0.660 0.000 0.918 141 Q HN 0.092 nan 8.270 nan 0.000 0.444 142 D N 0.230 120.550 120.400 -0.133 0.000 2.117 142 D HA -0.145 4.496 4.640 0.001 0.000 0.198 142 D C 1.667 177.967 176.300 0.001 0.000 0.982 142 D CA 1.088 55.050 54.000 -0.064 0.000 0.828 142 D CB -0.070 40.697 40.800 -0.055 0.000 0.967 142 D HN 0.058 nan 8.370 nan 0.000 0.464 143 K N 1.326 121.758 120.400 0.053 0.000 2.032 143 K HA -0.154 4.167 4.320 0.001 0.000 0.209 143 K C 1.792 178.483 176.600 0.152 0.000 1.048 143 K CA 1.476 57.828 56.287 0.109 0.000 0.927 143 K CB -0.185 32.418 32.500 0.173 0.000 0.712 143 K HN 0.103 nan 8.250 nan 0.000 0.441 144 E N -0.206 120.121 120.200 0.212 0.000 2.072 144 E HA -0.162 4.188 4.350 0.001 0.000 0.191 144 E C 2.258 178.927 176.600 0.115 0.000 0.985 144 E CA 0.881 57.450 56.400 0.282 0.000 0.801 144 E CB -0.103 29.811 29.700 0.357 0.000 0.750 144 E HN 0.263 nan 8.360 nan 0.000 0.452 145 R N 0.967 121.484 120.500 0.028 0.000 2.094 145 R HA -0.246 4.095 4.340 0.001 0.000 0.239 145 R C 2.483 178.784 176.300 0.000 0.000 1.137 145 R CA 2.052 58.138 56.100 -0.024 0.000 0.943 145 R CB -0.153 30.119 30.300 -0.047 0.000 0.850 145 R HN 0.175 nan 8.270 nan 0.000 0.433 146 Q N 0.194 120.005 119.800 0.017 0.000 2.050 146 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 146 Q C 2.131 178.154 176.000 0.039 0.000 0.980 146 Q CA 1.658 57.470 55.803 0.015 0.000 0.840 146 Q CB -0.160 28.581 28.738 0.006 0.000 0.898 146 Q HN 0.290 nan 8.270 nan 0.000 0.424 147 L N 1.186 122.458 121.223 0.081 0.000 1.971 147 L HA -0.219 4.122 4.340 0.001 0.000 0.215 147 L C 2.254 179.195 176.870 0.118 0.000 1.072 147 L CA 1.980 56.889 54.840 0.114 0.000 0.758 147 L CB -0.588 41.594 42.059 0.206 0.000 0.889 147 L HN 0.163 nan 8.230 nan 0.000 0.433 148 R N -0.754 119.813 120.500 0.111 0.000 2.127 148 R HA -0.129 4.211 4.340 0.001 0.000 0.238 148 R C 2.152 178.465 176.300 0.022 0.000 1.134 148 R CA 1.209 57.337 56.100 0.047 0.000 0.975 148 R CB -0.549 29.695 30.300 -0.093 0.000 0.865 148 R HN 0.580 nan 8.270 nan 0.000 0.447 149 A N 0.930 123.758 122.820 0.013 0.000 1.930 149 A HA -0.082 4.239 4.320 0.001 0.000 0.215 149 A C 1.901 179.494 177.584 0.016 0.000 1.176 149 A CA 0.854 52.893 52.037 0.004 0.000 0.632 149 A CB -0.102 18.896 19.000 -0.004 0.000 0.819 149 A HN 0.185 nan 8.150 nan 0.000 0.445 150 R N -0.680 119.836 120.500 0.027 0.000 2.276 150 R HA 0.137 4.477 4.340 0.001 0.000 0.196 150 R C -0.369 175.951 176.300 0.033 0.000 0.961 150 R CA 0.061 56.181 56.100 0.032 0.000 1.024 150 R CB 0.050 30.374 30.300 0.040 0.000 0.940 150 R HN 0.267 nan 8.270 nan 0.000 0.480 151 V N 3.073 123.008 119.914 0.036 0.000 2.387 151 V HA 0.026 4.146 4.120 0.001 0.000 0.260 151 V C 0.866 176.975 176.094 0.024 0.000 1.054 151 V CA 0.266 62.584 62.300 0.029 0.000 0.967 151 V CB 1.095 32.945 31.823 0.046 0.000 1.036 151 V HN 0.127 nan 8.190 nan 0.000 0.481 152 K N 4.720 125.130 120.400 0.017 0.000 2.166 152 K HA 0.137 4.458 4.320 0.001 0.000 0.201 152 K C 0.789 177.395 176.600 0.010 0.000 1.052 152 K CA 0.745 57.040 56.287 0.013 0.000 0.969 152 K CB 0.233 32.741 32.500 0.013 0.000 0.761 152 K HN 0.739 nan 8.250 nan 0.000 0.459 153 R N -0.525 119.978 120.500 0.006 0.000 2.668 153 R HA 0.507 4.847 4.340 0.001 0.000 0.272 153 R C -1.294 175.003 176.300 -0.004 0.000 1.019 153 R CA -0.711 55.389 56.100 0.001 0.000 0.894 153 R CB 1.460 31.758 30.300 -0.003 0.000 1.228 153 R HN -0.259 nan 8.270 nan 0.000 0.460 154 V N 3.777 123.689 119.914 -0.003 0.000 2.376 154 V HA 0.445 4.565 4.120 0.001 0.000 0.287 154 V C -0.321 175.762 176.094 -0.020 0.000 1.015 154 V CA -0.636 61.657 62.300 -0.011 0.000 0.834 154 V CB 1.305 33.129 31.823 0.002 0.000 1.001 154 V HN 0.557 nan 8.190 nan 0.000 0.428 155 L N 6.283 127.488 121.223 -0.030 0.000 2.354 155 L HA 0.620 4.960 4.340 0.001 0.000 0.269 155 L C -2.538 174.303 176.870 -0.047 0.000 1.005 155 L CA -2.128 52.691 54.840 -0.035 0.000 0.819 155 L CB 2.729 44.770 42.059 -0.031 0.000 1.311 155 L HN 0.362 nan 8.230 nan 0.000 0.423 156 P HA 0.285 nan 4.420 nan 0.000 0.270 156 P C -1.004 176.269 177.300 -0.044 0.000 1.223 156 P CA 0.076 63.132 63.100 -0.074 0.000 0.785 156 P CB 0.857 32.502 31.700 -0.092 0.000 0.923 157 I N 0.662 121.222 120.570 -0.016 0.000 2.771 157 I HA 0.324 4.494 4.170 0.001 0.000 0.291 157 I C -2.138 174.045 176.117 0.109 0.000 1.527 157 I CA -0.513 60.796 61.300 0.015 0.000 1.024 157 I CB 2.262 40.251 38.000 -0.019 0.000 1.388 157 I HN 0.186 nan 8.210 nan 0.000 0.447 158 D N 5.879 126.321 120.400 0.070 0.000 2.476 158 D HA 0.244 4.884 4.640 0.001 0.000 0.251 158 D C 0.690 176.939 176.300 -0.085 0.000 1.291 158 D CA -0.359 53.671 54.000 0.050 0.000 0.939 158 D CB 2.051 42.954 40.800 0.172 0.000 1.221 158 D HN 0.386 nan 8.370 nan 0.000 0.567 159 V N 2.592 122.378 119.914 -0.214 0.000 2.720 159 V HA -0.145 3.976 4.120 0.001 0.000 0.256 159 V C 1.738 177.818 176.094 -0.024 0.000 1.082 159 V CA 1.184 63.389 62.300 -0.158 0.000 1.101 159 V CB -0.816 30.872 31.823 -0.226 0.000 0.693 159 V HN 0.531 nan 8.190 nan 0.000 0.479 160 H N 0.347 119.437 119.070 0.033 0.000 2.456 160 H HA 0.083 4.640 4.556 0.001 0.000 0.296 160 H C 0.944 176.170 175.328 -0.170 0.000 1.079 160 H CA 1.018 57.106 56.048 0.067 0.000 1.322 160 H CB -0.170 29.592 29.762 0.000 0.000 1.388 160 H HN 0.534 nan 8.280 nan 0.000 0.538 161 Q N 1.175 120.902 119.800 -0.121 0.000 2.304 161 Q HA 0.083 4.424 4.340 0.001 0.000 0.260 161 Q C -1.660 174.023 176.000 -0.528 0.000 0.965 161 Q CA -1.929 53.719 55.803 -0.257 0.000 0.898 161 Q CB 0.642 29.321 28.738 -0.099 0.000 1.196 161 Q HN 0.147 nan 8.270 nan 0.000 0.402 162 P HA -0.141 nan 4.420 nan 0.000 0.221 162 P C -0.163 177.049 177.300 -0.145 0.000 1.145 162 P CA 1.379 64.246 63.100 -0.388 0.000 0.795 162 P CB 0.424 32.020 31.700 -0.175 0.000 0.775 163 Q N -1.124 118.601 119.800 -0.124 0.000 2.700 163 Q HA 0.184 4.525 4.340 0.001 0.000 0.249 163 Q C -1.958 174.008 176.000 -0.056 0.000 1.033 163 Q CA -1.763 54.003 55.803 -0.061 0.000 0.804 163 Q CB 1.155 29.868 28.738 -0.042 0.000 1.164 163 Q HN 0.129 nan 8.270 nan 0.000 0.500 164 P HA -0.150 nan 4.420 nan 0.000 0.219 164 P C 0.571 177.857 177.300 -0.024 0.000 1.146 164 P CA 1.131 64.209 63.100 -0.038 0.000 0.808 164 P CB 0.341 32.025 31.700 -0.026 0.000 0.779 165 L N -2.552 118.657 121.223 -0.023 0.000 2.667 165 L HA 0.340 4.680 4.340 0.001 0.000 0.232 165 L C 1.156 178.014 176.870 -0.020 0.000 1.138 165 L CA -0.040 54.788 54.840 -0.021 0.000 0.921 165 L CB -0.643 41.403 42.059 -0.020 0.000 1.180 165 L HN 0.081 nan 8.230 nan 0.000 0.487 166 G N -0.127 108.661 108.800 -0.020 0.000 2.693 166 G HA2 -0.230 3.730 3.960 0.001 0.000 0.226 166 G HA3 -0.230 3.730 3.960 0.001 0.000 0.226 166 G C 0.537 175.426 174.900 -0.017 0.000 1.354 166 G CA -0.149 44.940 45.100 -0.019 0.000 0.873 166 G HN 0.185 nan 8.290 nan 0.000 0.562 167 A N -0.602 122.209 122.820 -0.015 0.000 1.832 167 A HA 0.525 4.845 4.320 0.001 0.000 0.214 167 A C 2.208 179.786 177.584 -0.011 0.000 1.242 167 A CA 2.383 54.412 52.037 -0.013 0.000 0.603 167 A CB -0.707 18.287 19.000 -0.011 0.000 0.902 167 A HN 2.420 nan 8.150 nan 0.000 0.455 168 G N 0.932 109.726 108.800 -0.010 0.000 4.403 168 G HA2 0.431 4.392 3.960 0.001 0.000 0.297 168 G HA3 0.431 4.392 3.960 0.001 0.000 0.297 168 G C 0.202 175.097 174.900 -0.009 0.000 1.325 168 G CA 0.502 45.598 45.100 -0.008 0.000 1.378 168 G HN 0.690 nan 8.290 nan 0.000 0.595 169 S N 0.917 116.611 115.700 -0.010 0.000 2.576 169 S HA 0.326 4.797 4.470 0.001 0.000 0.276 169 S C -1.250 173.345 174.600 -0.008 0.000 1.339 169 S CA -0.912 57.282 58.200 -0.011 0.000 1.039 169 S CB 1.786 64.978 63.200 -0.013 0.000 0.902 169 S HN 0.088 nan 8.310 nan 0.000 0.516 170 P HA 0.213 nan 4.420 nan 0.000 0.242 170 P C -0.039 177.260 177.300 -0.003 0.000 1.197 170 P CA 0.316 63.413 63.100 -0.004 0.000 0.765 170 P CB -0.270 31.427 31.700 -0.005 0.000 0.936 171 A N 1.480 124.297 122.820 -0.005 0.000 2.404 171 A HA 0.396 4.717 4.320 0.001 0.000 0.273 171 A C -2.212 175.373 177.584 0.001 0.000 1.144 171 A CA -1.416 50.619 52.037 -0.004 0.000 0.806 171 A CB -0.520 18.474 19.000 -0.011 0.000 1.080 171 A HN 0.002 nan 8.150 nan 0.000 0.509 172 P HA 0.164 nan 4.420 nan 0.000 0.258 172 P C -0.772 176.537 177.300 0.015 0.000 1.214 172 P CA 0.613 63.722 63.100 0.015 0.000 0.872 172 P CB 0.040 31.755 31.700 0.026 0.000 0.890 173 L N 5.786 127.016 121.223 0.011 0.000 2.331 173 L HA 0.558 4.898 4.340 0.001 0.000 0.275 173 L C -1.635 175.242 176.870 0.013 0.000 1.022 173 L CA -2.087 52.759 54.840 0.010 0.000 0.812 173 L CB 0.979 43.040 42.059 0.003 0.000 1.257 173 L HN 0.204 nan 8.230 nan 0.000 0.435 174 P HA 0.395 nan 4.420 nan 0.000 0.279 174 P C -0.884 176.431 177.300 0.025 0.000 1.252 174 P CA -0.574 62.534 63.100 0.014 0.000 0.811 174 P CB 0.924 32.629 31.700 0.009 0.000 1.035 175 A N 1.184 124.017 122.820 0.021 0.000 2.407 175 A HA 0.101 4.422 4.320 0.001 0.000 0.248 175 A C 1.016 178.636 177.584 0.059 0.000 1.082 175 A CA -0.195 51.859 52.037 0.029 0.000 0.785 175 A CB -0.105 18.890 19.000 -0.007 0.000 1.020 175 A HN 0.596 nan 8.150 nan 0.000 0.489 176 D N 0.311 120.779 120.400 0.113 0.000 2.219 176 D HA 0.187 4.828 4.640 0.001 0.000 0.205 176 D C 0.679 177.091 176.300 0.187 0.000 0.970 176 D CA 1.974 56.094 54.000 0.199 0.000 0.851 176 D CB 0.099 41.130 40.800 0.386 0.000 0.943 176 D HN 0.742 nan 8.370 nan 0.000 0.488 177 A N -0.302 122.544 122.820 0.043 0.000 2.612 177 A HA 0.636 4.956 4.320 0.001 0.000 0.293 177 A C -1.577 175.950 177.584 -0.096 0.000 1.075 177 A CA -0.635 51.399 52.037 -0.005 0.000 0.680 177 A CB 1.096 20.049 19.000 -0.079 0.000 1.279 177 A HN 0.034 nan 8.150 nan 0.000 0.411 178 L N 0.842 122.040 121.223 -0.041 0.000 2.354 178 L HA 0.785 5.125 4.340 0.001 0.000 0.269 178 L C -0.960 175.861 176.870 -0.082 0.000 1.005 178 L CA -1.115 53.685 54.840 -0.066 0.000 0.819 178 L CB 2.123 44.167 42.059 -0.025 0.000 1.311 178 L HN 0.487 nan 8.230 nan 0.000 0.423 179 V N 1.026 120.879 119.914 -0.101 0.000 2.735 179 V HA 0.671 4.791 4.120 0.001 0.000 0.310 179 V C -0.558 175.469 176.094 -0.112 0.000 1.061 179 V CA -0.448 61.792 62.300 -0.101 0.000 0.913 179 V CB 2.067 33.833 31.823 -0.095 0.000 1.005 179 V HN 0.778 nan 8.190 nan 0.000 0.428 180 S N 2.559 118.188 115.700 -0.118 0.000 2.566 180 S HA 0.833 5.303 4.470 0.001 0.000 0.273 180 S C -1.095 173.430 174.600 -0.126 0.000 1.157 180 S CA 0.123 58.255 58.200 -0.113 0.000 0.938 180 S CB 1.589 64.726 63.200 -0.105 0.000 1.087 180 S HN 1.419 nan 8.310 nan 0.000 0.474 181 A N 2.934 125.701 122.820 -0.089 0.000 2.353 181 A HA 0.784 5.104 4.320 0.001 0.000 0.299 181 A C -0.236 177.399 177.584 0.084 0.000 1.089 181 A CA -0.552 51.417 52.037 -0.114 0.000 0.736 181 A CB -0.184 18.850 19.000 0.055 0.000 1.195 181 A HN 1.511 nan 8.150 nan 0.000 0.447 182 F N 0.251 120.222 119.950 0.034 0.000 3.057 182 F HA -0.307 4.221 4.527 0.001 0.000 0.287 182 F C 1.506 177.347 175.800 0.068 0.000 0.834 182 F CA 0.873 58.909 58.000 0.060 0.000 1.147 182 F CB -1.785 37.273 39.000 0.097 0.000 1.245 182 F HN 0.719 nan 8.300 nan 0.000 0.509 183 C N -0.003 119.376 119.300 0.132 0.000 2.992 183 C HA 0.170 4.631 4.460 0.001 0.000 0.277 183 C C 2.593 177.622 174.990 0.065 0.000 1.564 183 C CA 0.908 59.961 59.018 0.058 0.000 1.722 183 C CB -1.081 26.637 27.740 -0.038 0.000 1.895 183 C HN 0.479 nan 8.230 nan 0.000 0.701 184 L N 2.315 123.546 121.223 0.013 0.000 1.978 184 L HA -0.179 4.161 4.340 0.001 0.000 0.218 184 L C 2.891 179.901 176.870 0.233 0.000 1.075 184 L CA 2.592 57.403 54.840 -0.047 0.000 0.767 184 L CB -1.283 40.530 42.059 -0.410 0.000 0.890 184 L HN 0.615 nan 8.230 nan 0.000 0.434 185 E N 1.189 121.697 120.200 0.513 0.000 2.209 185 E HA -0.225 4.126 4.350 0.001 0.000 0.196 185 E C 1.904 178.731 176.600 0.378 0.000 0.993 185 E CA 1.611 58.346 56.400 0.558 0.000 0.819 185 E CB -0.212 29.754 29.700 0.443 0.000 0.745 185 E HN 0.485 nan 8.360 nan 0.000 0.477 186 A N 1.408 124.438 122.820 0.351 0.000 2.169 186 A HA 0.102 4.423 4.320 0.001 0.000 0.212 186 A C 2.117 179.964 177.584 0.438 0.000 1.153 186 A CA 0.816 53.112 52.037 0.431 0.000 0.756 186 A CB -0.057 19.224 19.000 0.469 0.000 0.813 186 A HN 0.270 nan 8.150 nan 0.000 0.471 187 V N -3.861 116.216 119.914 0.272 0.000 3.319 187 V HA 0.390 4.511 4.120 0.001 0.000 0.317 187 V C 0.168 176.440 176.094 0.296 0.000 1.411 187 V CA 0.016 62.441 62.300 0.208 0.000 1.112 187 V CB -0.187 31.570 31.823 -0.110 0.000 1.031 187 V HN 0.138 nan 8.190 nan 0.000 0.448 188 S N 2.776 118.654 115.700 0.297 0.000 2.552 188 S HA 0.554 5.025 4.470 0.001 0.000 0.314 188 S C -1.716 173.014 174.600 0.216 0.000 1.099 188 S CA -0.694 57.676 58.200 0.283 0.000 1.070 188 S CB 2.260 65.658 63.200 0.330 0.000 0.998 188 S HN 0.303 nan 8.310 nan 0.000 0.474 189 P HA -0.055 nan 4.420 nan 0.000 0.217 189 P C -0.149 177.211 177.300 0.101 0.000 1.150 189 P CA 1.370 64.534 63.100 0.108 0.000 0.832 189 P CB -0.170 31.567 31.700 0.061 0.000 0.787 190 D N -3.375 117.090 120.400 0.108 0.000 2.643 190 D HA 0.062 4.702 4.640 0.001 0.000 0.283 190 D C 0.908 177.270 176.300 0.103 0.000 1.242 190 D CA -0.896 53.153 54.000 0.083 0.000 0.863 190 D CB -0.051 40.783 40.800 0.056 0.000 1.382 190 D HN -0.308 nan 8.370 nan 0.000 0.444 191 L N 0.317 121.571 121.223 0.052 0.000 2.051 191 L HA -0.216 4.125 4.340 0.001 0.000 0.214 191 L C 1.934 178.879 176.870 0.124 0.000 1.076 191 L CA 2.877 57.741 54.840 0.040 0.000 0.758 191 L CB -1.231 40.820 42.059 -0.015 0.000 0.890 191 L HN 0.718 nan 8.230 nan 0.000 0.433 192 A N -1.664 121.209 122.820 0.089 0.000 1.929 192 A HA -0.168 4.152 4.320 0.001 0.000 0.216 192 A C 2.504 180.141 177.584 0.089 0.000 1.176 192 A CA 1.556 53.639 52.037 0.077 0.000 0.628 192 A CB -0.609 18.418 19.000 0.045 0.000 0.816 192 A HN 0.517 nan 8.150 nan 0.000 0.444 193 S N -1.387 114.378 115.700 0.109 0.000 2.383 193 S HA -0.155 4.315 4.470 0.001 0.000 0.227 193 S C 1.744 176.431 174.600 0.144 0.000 1.026 193 S CA 1.482 59.751 58.200 0.116 0.000 0.981 193 S CB -0.542 62.729 63.200 0.118 0.000 0.818 193 S HN 0.571 nan 8.310 nan 0.000 0.472 194 F N 2.158 122.131 119.950 0.038 0.000 2.126 194 F HA -0.131 4.396 4.527 0.001 0.000 0.299 194 F C 2.463 178.252 175.800 -0.018 0.000 1.096 194 F CA 2.190 60.205 58.000 0.025 0.000 1.255 194 F CB -0.593 38.422 39.000 0.025 0.000 0.997 194 F HN 0.277 nan 8.300 nan 0.000 0.479 195 Q N 0.766 120.688 119.800 0.202 0.000 2.050 195 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 195 Q C 2.301 178.237 176.000 -0.106 0.000 0.980 195 Q CA 1.934 57.778 55.803 0.068 0.000 0.840 195 Q CB -0.297 28.489 28.738 0.080 0.000 0.898 195 Q HN 0.379 nan 8.270 nan 0.000 0.424 196 R N -0.438 119.975 120.500 -0.144 0.000 2.073 196 R HA -0.054 4.287 4.340 0.001 0.000 0.234 196 R C 2.317 178.188 176.300 -0.715 0.000 1.134 196 R CA 1.095 56.964 56.100 -0.386 0.000 0.952 196 R CB -0.633 29.515 30.300 -0.253 0.000 0.850 196 R HN 0.362 nan 8.270 nan 0.000 0.433 197 A N 1.640 124.238 122.820 -0.369 0.000 1.892 197 A HA -0.217 4.103 4.320 0.001 0.000 0.218 197 A C 2.128 179.555 177.584 -0.261 0.000 1.188 197 A CA 1.467 53.360 52.037 -0.240 0.000 0.631 197 A CB -0.666 18.226 19.000 -0.181 0.000 0.822 197 A HN 0.265 nan 8.150 nan 0.000 0.447 198 L N 0.204 121.238 121.223 -0.316 0.000 2.042 198 L HA -0.208 4.132 4.340 0.001 0.000 0.210 198 L C 1.660 178.474 176.870 -0.093 0.000 1.076 198 L CA 2.692 57.401 54.840 -0.218 0.000 0.749 198 L CB -0.767 41.164 42.059 -0.214 0.000 0.893 198 L HN 0.388 nan 8.230 nan 0.000 0.432 199 D N -1.295 119.016 120.400 -0.148 0.000 2.117 199 D HA -0.197 4.443 4.640 0.001 0.000 0.197 199 D C 2.008 178.293 176.300 -0.025 0.000 0.987 199 D CA 1.810 55.751 54.000 -0.098 0.000 0.829 199 D CB -0.317 40.397 40.800 -0.145 0.000 0.961 199 D HN 0.611 nan 8.370 nan 0.000 0.460 200 H N 0.503 119.558 119.070 -0.026 0.000 2.321 200 H HA -0.049 4.508 4.556 0.001 0.000 0.300 200 H C 2.396 177.705 175.328 -0.033 0.000 1.087 200 H CA 1.143 57.174 56.048 -0.028 0.000 1.319 200 H CB -0.066 29.677 29.762 -0.031 0.000 1.379 200 H HN 0.239 nan 8.280 nan 0.000 0.501 201 I N -1.227 119.385 120.570 0.069 0.000 2.617 201 I HA -0.094 4.077 4.170 0.001 0.000 0.256 201 I C 1.713 177.854 176.117 0.040 0.000 1.167 201 I CA 1.189 62.504 61.300 0.026 0.000 1.469 201 I CB -0.276 37.712 38.000 -0.020 0.000 1.098 201 I HN 0.009 nan 8.210 nan 0.000 0.436 202 T N 1.431 116.020 114.554 0.058 0.000 2.881 202 T HA -0.160 4.191 4.350 0.001 0.000 0.270 202 T C 1.982 176.686 174.700 0.007 0.000 1.068 202 T CA 2.181 64.322 62.100 0.069 0.000 1.131 202 T CB -0.676 68.216 68.868 0.041 0.000 0.871 202 T HN 0.727 nan 8.240 nan 0.000 0.479 203 T N 1.450 116.011 114.554 0.012 0.000 2.881 203 T HA -0.004 4.347 4.350 0.001 0.000 0.270 203 T C 1.870 176.570 174.700 0.000 0.000 1.068 203 T CA 0.794 62.895 62.100 0.001 0.000 1.131 203 T CB -0.732 68.146 68.868 0.017 0.000 0.871 203 T HN 0.396 nan 8.240 nan 0.000 0.479 204 L N -0.256 120.972 121.223 0.008 0.000 2.465 204 L HA 0.320 4.661 4.340 0.001 0.000 0.224 204 L C 0.922 177.796 176.870 0.007 0.000 1.145 204 L CA -0.068 54.775 54.840 0.004 0.000 0.834 204 L CB -0.548 41.511 42.059 0.000 0.000 0.944 204 L HN 0.261 nan 8.230 nan 0.000 0.451 205 L N 0.936 122.166 121.223 0.012 0.000 2.275 205 L HA 0.300 4.640 4.340 0.001 0.000 0.288 205 L C 0.577 177.445 176.870 -0.004 0.000 1.046 205 L CA -0.262 54.590 54.840 0.020 0.000 0.805 205 L CB 0.777 42.873 42.059 0.062 0.000 1.193 205 L HN 0.053 nan 8.230 nan 0.000 0.426 206 R N 5.622 126.125 120.500 0.006 0.000 2.698 206 R HA 0.149 4.489 4.340 0.001 0.000 0.266 206 R C -2.210 174.071 176.300 -0.031 0.000 1.026 206 R CA -1.036 55.062 56.100 -0.004 0.000 1.102 206 R CB 0.291 30.604 30.300 0.021 0.000 0.978 206 R HN 0.492 nan 8.270 nan 0.000 0.436 207 P HA 0.021 nan 4.420 nan 0.000 0.266 207 P C 0.237 177.500 177.300 -0.062 0.000 1.195 207 P CA 1.025 64.084 63.100 -0.068 0.000 0.768 207 P CB 0.724 32.391 31.700 -0.055 0.000 0.838 208 G N 1.624 110.369 108.800 -0.093 0.000 2.304 208 G HA2 -0.214 3.746 3.960 0.001 0.000 0.252 208 G HA3 -0.214 3.746 3.960 0.001 0.000 0.252 208 G C 0.750 175.526 174.900 -0.208 0.000 1.014 208 G CA 0.046 45.078 45.100 -0.112 0.000 0.619 208 G HN 0.894 nan 8.290 nan 0.000 0.525 209 G N -0.368 108.355 108.800 -0.128 0.000 2.744 209 G HA2 0.446 4.406 3.960 0.001 0.000 0.257 209 G HA3 0.446 4.406 3.960 0.001 0.000 0.257 209 G C -0.225 174.542 174.900 -0.221 0.000 1.244 209 G CA 0.159 45.201 45.100 -0.096 0.000 0.916 209 G HN 0.580 nan 8.290 nan 0.000 0.564 210 H N -1.098 118.083 119.070 0.184 0.000 2.572 210 H HA 0.458 5.015 4.556 0.001 0.000 0.359 210 H C -0.957 174.449 175.328 0.130 0.000 1.134 210 H CA -0.561 55.617 56.048 0.217 0.000 1.187 210 H CB 2.203 32.118 29.762 0.255 0.000 1.597 210 H HN 0.355 nan 8.280 nan 0.000 0.524 211 L N 3.178 124.537 121.223 0.225 0.000 2.356 211 L HA 0.378 4.719 4.340 0.001 0.000 0.277 211 L C -1.505 175.339 176.870 -0.043 0.000 0.996 211 L CA -0.455 54.395 54.840 0.018 0.000 0.822 211 L CB 1.173 43.135 42.059 -0.161 0.000 1.256 211 L HN 0.481 nan 8.230 nan 0.000 0.413 212 L N 6.277 127.429 121.223 -0.117 0.000 2.301 212 L HA 0.438 4.778 4.340 0.001 0.000 0.278 212 L C -0.911 175.816 176.870 -0.237 0.000 1.022 212 L CA -0.610 54.089 54.840 -0.234 0.000 0.854 212 L CB 1.494 43.435 42.059 -0.196 0.000 1.226 212 L HN 0.553 nan 8.230 nan 0.000 0.429 213 L N 5.294 126.349 121.223 -0.280 0.000 2.282 213 L HA 0.605 4.946 4.340 0.001 0.000 0.288 213 L C -0.522 176.238 176.870 -0.182 0.000 1.033 213 L CA 0.089 54.842 54.840 -0.146 0.000 0.807 213 L CB 1.338 43.389 42.059 -0.014 0.000 1.209 213 L HN 0.361 nan 8.230 nan 0.000 0.423 214 I N 4.323 124.706 120.570 -0.312 0.000 2.545 214 I HA 0.815 4.986 4.170 0.001 0.000 0.292 214 I C 0.170 175.591 176.117 -1.160 0.000 1.040 214 I CA -0.509 60.400 61.300 -0.651 0.000 1.068 214 I CB 2.041 39.807 38.000 -0.391 0.000 1.251 214 I HN 0.728 nan 8.210 nan 0.000 0.424 215 G N 3.241 110.896 108.800 -1.908 0.000 2.550 215 G HA2 0.671 4.632 3.960 0.001 0.000 0.293 215 G HA3 0.671 4.632 3.960 0.001 0.000 0.293 215 G C -1.887 172.541 174.900 -0.787 0.000 1.402 215 G CA -0.537 43.740 45.100 -1.371 0.000 0.784 215 G HN 0.738 nan 8.290 nan 0.000 0.482 216 A N -0.357 122.479 122.820 0.027 0.000 2.327 216 A HA 0.752 5.072 4.320 0.001 0.000 0.283 216 A C -0.125 177.618 177.584 0.264 0.000 1.127 216 A CA -0.355 51.818 52.037 0.227 0.000 0.810 216 A CB 0.432 19.587 19.000 0.260 0.000 1.066 216 A HN 0.668 nan 8.150 nan 0.000 0.492 217 L N 2.166 123.509 121.223 0.201 0.000 2.275 217 L HA 0.338 4.679 4.340 0.001 0.000 0.288 217 L C 0.104 177.012 176.870 0.063 0.000 1.046 217 L CA -0.388 54.547 54.840 0.158 0.000 0.805 217 L CB 0.913 43.053 42.059 0.136 0.000 1.193 217 L HN 0.858 nan 8.230 nan 0.000 0.426 218 E N 0.918 121.139 120.200 0.037 0.000 2.440 218 E HA -0.246 4.104 4.350 0.001 0.000 0.246 218 E C -0.033 176.570 176.600 0.005 0.000 1.165 218 E CA 0.806 57.211 56.400 0.009 0.000 0.726 218 E CB -1.049 28.649 29.700 -0.004 0.000 1.271 218 E HN 0.764 nan 8.360 nan 0.000 0.397 219 E N 0.275 120.487 120.200 0.021 0.000 2.277 219 E HA 0.363 4.714 4.350 0.001 0.000 0.274 219 E C 0.825 177.450 176.600 0.041 0.000 1.022 219 E CA 0.514 56.908 56.400 -0.010 0.000 0.853 219 E CB 0.826 30.531 29.700 0.009 0.000 1.086 219 E HN 0.113 nan 8.360 nan 0.000 0.397 220 S N 3.764 119.480 115.700 0.027 0.000 2.628 220 S HA 0.196 4.666 4.470 0.001 0.000 0.246 220 S C -0.167 174.613 174.600 0.299 0.000 1.062 220 S CA -0.752 57.547 58.200 0.165 0.000 1.028 220 S CB 0.168 63.492 63.200 0.207 0.000 0.985 220 S HN 0.628 nan 8.310 nan 0.000 0.551 221 W N 0.497 121.884 121.300 0.146 0.000 3.146 221 W HA 0.692 5.353 4.660 0.001 0.000 0.319 221 W C -2.058 174.606 176.519 0.242 0.000 1.258 221 W CA -1.597 55.831 57.345 0.140 0.000 1.189 221 W CB 0.266 29.755 29.460 0.049 0.000 1.412 221 W HN 0.199 nan 8.180 nan 0.000 0.567 222 Y N -0.041 120.450 120.300 0.317 0.000 2.624 222 Y HA 0.753 5.304 4.550 0.001 0.000 0.334 222 Y C -1.826 174.264 175.900 0.316 0.000 1.155 222 Y CA -1.747 56.465 58.100 0.187 0.000 1.046 222 Y CB 1.150 39.627 38.460 0.028 0.000 1.316 222 Y HN 0.383 nan 8.280 nan 0.000 0.457 223 L N 2.992 124.384 121.223 0.281 0.000 2.322 223 L HA 0.877 5.217 4.340 0.001 0.000 0.279 223 L C -0.155 176.749 176.870 0.056 0.000 1.036 223 L CA -1.184 53.714 54.840 0.096 0.000 0.807 223 L CB 1.967 44.123 42.059 0.162 0.000 1.226 223 L HN 0.933 nan 8.230 nan 0.000 0.433 224 A N 2.354 125.115 122.820 -0.098 0.000 3.216 224 A HA 0.656 4.977 4.320 0.001 0.000 0.321 224 A C 0.487 177.961 177.584 -0.185 0.000 1.042 224 A CA 0.114 52.040 52.037 -0.186 0.000 0.838 224 A CB 0.184 18.849 19.000 -0.558 0.000 1.136 224 A HN 1.008 nan 8.150 nan 0.000 0.483 225 G N 1.030 109.778 108.800 -0.088 0.000 2.543 225 G HA2 -0.290 3.671 3.960 0.001 0.000 0.286 225 G HA3 -0.290 3.671 3.960 0.001 0.000 0.286 225 G C 0.743 175.613 174.900 -0.051 0.000 1.153 225 G CA 0.408 45.472 45.100 -0.059 0.000 0.968 225 G HN 0.470 nan 8.290 nan 0.000 0.544 226 E N 1.585 121.760 120.200 -0.042 0.000 2.347 226 E HA 0.282 4.632 4.350 0.001 0.000 0.196 226 E C 1.578 178.148 176.600 -0.049 0.000 1.008 226 E CA 0.984 57.363 56.400 -0.034 0.000 0.852 226 E CB -0.318 29.373 29.700 -0.015 0.000 0.783 226 E HN 1.002 nan 8.360 nan 0.000 0.505 227 A N 1.688 124.466 122.820 -0.070 0.000 2.328 227 A HA 0.346 4.667 4.320 0.001 0.000 0.284 227 A C 0.229 177.726 177.584 -0.145 0.000 1.160 227 A CA -0.353 51.625 52.037 -0.098 0.000 0.818 227 A CB 0.564 19.512 19.000 -0.086 0.000 1.087 227 A HN -0.085 nan 8.150 nan 0.000 0.504 228 R N 3.696 124.108 120.500 -0.147 0.000 2.288 228 R HA 0.392 4.733 4.340 0.001 0.000 0.326 228 R C -1.523 174.657 176.300 -0.199 0.000 0.959 228 R CA -0.515 55.496 56.100 -0.148 0.000 0.834 228 R CB 0.567 30.798 30.300 -0.116 0.000 1.157 228 R HN 0.614 nan 8.270 nan 0.000 0.470 229 L N 3.222 124.247 121.223 -0.330 0.000 2.309 229 L HA 0.400 4.741 4.340 0.001 0.000 0.282 229 L C 0.774 177.610 176.870 -0.057 0.000 1.036 229 L CA -0.455 54.169 54.840 -0.361 0.000 0.806 229 L CB 1.346 42.961 42.059 -0.741 0.000 1.220 229 L HN 0.473 nan 8.230 nan 0.000 0.429 230 T N 2.524 117.103 114.554 0.042 0.000 2.897 230 T HA 0.547 4.897 4.350 0.001 0.000 0.294 230 T C 0.066 174.910 174.700 0.239 0.000 1.004 230 T CA -0.157 62.036 62.100 0.156 0.000 1.106 230 T CB 1.259 70.198 68.868 0.118 0.000 0.949 230 T HN 0.314 nan 8.240 nan 0.000 0.520 231 V N 3.297 123.367 119.914 0.261 0.000 2.823 231 V HA 0.474 4.594 4.120 0.001 0.000 0.312 231 V C -0.070 176.140 176.094 0.195 0.000 1.072 231 V CA -0.978 61.484 62.300 0.271 0.000 0.937 231 V CB 2.087 34.084 31.823 0.290 0.000 1.013 231 V HN 0.645 nan 8.190 nan 0.000 0.430 232 V N 6.257 126.279 119.914 0.180 0.000 2.432 232 V HA 0.439 4.560 4.120 0.001 0.000 0.271 232 V C -2.213 173.915 176.094 0.058 0.000 1.046 232 V CA -1.855 60.509 62.300 0.107 0.000 0.945 232 V CB 1.665 33.543 31.823 0.091 0.000 0.992 232 V HN 0.846 nan 8.190 nan 0.000 0.471 233 P HA 0.250 nan 4.420 nan 0.000 0.280 233 P C -0.679 176.587 177.300 -0.057 0.000 1.300 233 P CA 0.137 63.242 63.100 0.008 0.000 0.785 233 P CB 0.860 32.571 31.700 0.019 0.000 0.874 234 V N 1.301 121.160 119.914 -0.092 0.000 2.881 234 V HA 0.846 4.967 4.120 0.001 0.000 0.316 234 V C 0.153 176.168 176.094 -0.130 0.000 1.070 234 V CA -0.938 61.248 62.300 -0.190 0.000 0.976 234 V CB 1.774 33.344 31.823 -0.421 0.000 1.038 234 V HN 0.531 nan 8.190 nan 0.000 0.446 235 S N 0.902 116.510 115.700 -0.153 0.000 2.690 235 S HA 0.422 4.893 4.470 0.001 0.000 0.291 235 S C 0.850 175.354 174.600 -0.160 0.000 1.138 235 S CA 0.269 58.402 58.200 -0.111 0.000 1.013 235 S CB 1.572 64.721 63.200 -0.085 0.000 1.053 235 S HN 1.034 nan 8.310 nan 0.000 0.539 236 E N 0.579 120.718 120.200 -0.102 0.000 2.038 236 E HA -0.221 4.130 4.350 0.001 0.000 0.195 236 E C 1.347 177.866 176.600 -0.136 0.000 1.000 236 E CA 1.611 57.941 56.400 -0.117 0.000 0.803 236 E CB -0.192 29.496 29.700 -0.020 0.000 0.750 236 E HN 0.715 nan 8.360 nan 0.000 0.448 237 E N 0.739 120.885 120.200 -0.091 0.000 2.118 237 E HA -0.204 4.147 4.350 0.001 0.000 0.195 237 E C 1.937 178.474 176.600 -0.104 0.000 0.992 237 E CA 1.077 57.429 56.400 -0.079 0.000 0.804 237 E CB -0.259 29.409 29.700 -0.053 0.000 0.741 237 E HN 0.460 nan 8.360 nan 0.000 0.458 238 E N 0.266 120.386 120.200 -0.134 0.000 2.051 238 E HA -0.127 4.223 4.350 0.001 0.000 0.192 238 E C 2.197 178.682 176.600 -0.192 0.000 0.991 238 E CA 1.222 57.528 56.400 -0.156 0.000 0.799 238 E CB 0.003 29.588 29.700 -0.192 0.000 0.748 238 E HN 0.015 nan 8.360 nan 0.000 0.449 239 V N 1.270 121.008 119.914 -0.294 0.000 2.332 239 V HA -0.314 3.807 4.120 0.001 0.000 0.248 239 V C 2.440 178.421 176.094 -0.187 0.000 1.055 239 V CA 2.140 64.236 62.300 -0.341 0.000 1.038 239 V CB -0.559 30.826 31.823 -0.730 0.000 0.651 239 V HN 0.247 nan 8.190 nan 0.000 0.450 240 R N 0.273 120.677 120.500 -0.160 0.000 2.082 240 R HA -0.236 4.104 4.340 0.001 0.000 0.234 240 R C 2.334 178.603 176.300 -0.051 0.000 1.136 240 R CA 2.358 58.403 56.100 -0.092 0.000 0.935 240 R CB -0.312 29.946 30.300 -0.069 0.000 0.842 240 R HN 0.646 nan 8.270 nan 0.000 0.430 241 E N 0.072 120.244 120.200 -0.047 0.000 2.085 241 E HA -0.202 4.149 4.350 0.001 0.000 0.194 241 E C 2.013 178.615 176.600 0.004 0.000 0.994 241 E CA 1.307 57.694 56.400 -0.022 0.000 0.801 241 E CB -0.219 29.465 29.700 -0.028 0.000 0.743 241 E HN 0.513 nan 8.360 nan 0.000 0.453 242 A N 1.223 124.051 122.820 0.014 0.000 1.908 242 A HA -0.193 4.128 4.320 0.001 0.000 0.218 242 A C 2.214 179.846 177.584 0.081 0.000 1.181 242 A CA 1.249 53.328 52.037 0.071 0.000 0.627 242 A CB -0.695 18.407 19.000 0.170 0.000 0.818 242 A HN 0.153 nan 8.150 nan 0.000 0.445 243 L N -0.711 120.545 121.223 0.055 0.000 2.083 243 L HA -0.157 4.184 4.340 0.001 0.000 0.209 243 L C 2.534 179.509 176.870 0.175 0.000 1.083 243 L CA 0.990 55.887 54.840 0.095 0.000 0.752 243 L CB -0.557 41.480 42.059 -0.038 0.000 0.899 243 L HN 0.255 nan 8.230 nan 0.000 0.433 244 V N -0.047 119.915 119.914 0.079 0.000 2.261 244 V HA -0.285 3.836 4.120 0.001 0.000 0.246 244 V C 2.469 178.588 176.094 0.041 0.000 1.047 244 V CA 1.807 64.139 62.300 0.054 0.000 1.015 244 V CB -0.622 31.212 31.823 0.017 0.000 0.642 244 V HN 0.410 nan 8.190 nan 0.000 0.446 245 R N 0.040 120.562 120.500 0.035 0.000 2.293 245 R HA -0.073 4.268 4.340 0.001 0.000 0.219 245 R C 2.096 178.404 176.300 0.014 0.000 1.091 245 R CA 1.251 57.361 56.100 0.018 0.000 1.004 245 R CB -0.288 30.023 30.300 0.018 0.000 0.865 245 R HN 0.402 nan 8.270 nan 0.000 0.469 246 S N -1.040 114.690 115.700 0.050 0.000 2.556 246 S HA 0.170 4.641 4.470 0.001 0.000 0.216 246 S C 0.965 175.487 174.600 -0.129 0.000 0.970 246 S CA 0.527 58.741 58.200 0.023 0.000 0.912 246 S CB 1.316 64.614 63.200 0.163 0.000 0.790 246 S HN 0.623 nan 8.310 nan 0.000 0.504 247 G N 0.758 109.490 108.800 -0.113 0.000 2.135 247 G HA2 -0.209 3.751 3.960 0.001 0.000 0.183 247 G HA3 -0.209 3.751 3.960 0.001 0.000 0.183 247 G C -0.362 174.355 174.900 -0.306 0.000 1.004 247 G CA -0.569 44.404 45.100 -0.212 0.000 0.677 247 G HN 0.433 nan 8.290 nan 0.000 0.512 248 Y N -0.278 119.990 120.300 -0.053 0.000 2.387 248 Y HA 0.669 5.220 4.550 0.001 0.000 0.330 248 Y C 0.557 176.413 175.900 -0.074 0.000 1.133 248 Y CA -1.047 57.014 58.100 -0.065 0.000 1.152 248 Y CB 1.578 40.002 38.460 -0.060 0.000 1.215 248 Y HN 0.063 nan 8.280 nan 0.000 0.466 249 K N 1.607 122.050 120.400 0.072 0.000 2.234 249 K HA 0.441 4.761 4.320 0.001 0.000 0.277 249 K C -1.524 175.045 176.600 -0.053 0.000 1.038 249 K CA -0.392 55.888 56.287 -0.011 0.000 0.888 249 K CB 0.648 33.114 32.500 -0.057 0.000 1.091 249 K HN 0.474 nan 8.250 nan 0.000 0.467 250 V N 7.514 127.388 119.914 -0.067 0.000 2.387 250 V HA 0.133 4.254 4.120 0.001 0.000 0.260 250 V C 1.231 177.214 176.094 -0.186 0.000 1.054 250 V CA -0.352 61.881 62.300 -0.112 0.000 0.967 250 V CB 0.594 32.377 31.823 -0.067 0.000 1.036 250 V HN 0.725 nan 8.190 nan 0.000 0.481 251 R N 2.504 122.789 120.500 -0.359 0.000 2.153 251 R HA 0.143 4.483 4.340 0.001 0.000 0.218 251 R C 0.159 176.317 176.300 -0.236 0.000 1.072 251 R CA 0.467 56.251 56.100 -0.526 0.000 0.990 251 R CB 0.047 29.497 30.300 -1.418 0.000 0.889 251 R HN 0.795 nan 8.270 nan 0.000 0.452 252 D N -0.960 119.408 120.400 -0.053 0.000 2.787 252 D HA 0.275 4.916 4.640 0.001 0.000 0.215 252 D C -2.066 174.348 176.300 0.190 0.000 1.246 252 D CA -0.481 53.611 54.000 0.153 0.000 0.798 252 D CB 1.177 42.202 40.800 0.375 0.000 1.649 252 D HN -0.165 nan 8.370 nan 0.000 0.507 253 L N 3.525 124.864 121.223 0.193 0.000 2.504 253 L HA 0.590 4.930 4.340 0.001 0.000 0.265 253 L C -1.261 175.778 176.870 0.282 0.000 0.975 253 L CA -0.127 54.843 54.840 0.218 0.000 0.864 253 L CB 1.251 43.373 42.059 0.106 0.000 1.212 253 L HN 0.469 nan 8.230 nan 0.000 0.416 254 R N 2.418 123.179 120.500 0.434 0.000 2.832 254 R HA 0.859 5.199 4.340 0.001 0.000 0.271 254 R C -0.810 175.832 176.300 0.571 0.000 0.996 254 R CA -0.937 55.443 56.100 0.467 0.000 0.977 254 R CB 2.144 32.748 30.300 0.505 0.000 1.168 254 R HN 0.448 nan 8.270 nan 0.000 0.482 255 T N 1.182 115.992 114.554 0.426 0.000 2.863 255 T HA 0.302 4.653 4.350 0.001 0.000 0.285 255 T C -1.698 172.994 174.700 -0.013 0.000 1.009 255 T CA -0.556 61.682 62.100 0.229 0.000 0.989 255 T CB 0.963 69.905 68.868 0.123 0.000 1.004 255 T HN 0.436 nan 8.240 nan 0.000 0.455 256 Y N 3.398 123.329 120.300 -0.616 0.000 2.341 256 Y HA 0.665 5.215 4.550 0.001 0.000 0.338 256 Y C -0.929 174.687 175.900 -0.473 0.000 0.965 256 Y CA -1.123 56.427 58.100 -0.916 0.000 1.108 256 Y CB 0.621 37.866 38.460 -2.024 0.000 1.180 256 Y HN 0.563 nan 8.280 nan 0.000 0.458 257 I N 7.239 127.297 120.570 -0.854 0.000 2.365 257 I HA 0.179 4.349 4.170 0.001 0.000 0.291 257 I C -0.156 175.487 176.117 -0.789 0.000 1.004 257 I CA -0.760 60.179 61.300 -0.601 0.000 1.311 257 I CB 1.294 39.071 38.000 -0.372 0.000 1.401 257 I HN 0.660 nan 8.210 nan 0.000 0.491 258 M N 10.279 129.639 119.600 -0.400 0.000 2.292 258 M HA 0.252 4.733 4.480 0.001 0.000 0.342 258 M C -2.255 173.894 176.300 -0.253 0.000 1.538 258 M CA -1.700 53.446 55.300 -0.258 0.000 1.163 258 M CB -0.131 32.393 32.600 -0.127 0.000 1.823 258 M HN 0.172 nan 8.290 nan 0.000 0.462 259 P HA 0.129 nan 4.420 nan 0.000 0.270 259 P C -0.058 177.128 177.300 -0.189 0.000 1.223 259 P CA -0.030 62.950 63.100 -0.200 0.000 0.785 259 P CB 0.328 31.927 31.700 -0.169 0.000 0.923 260 A N 2.535 125.298 122.820 -0.095 0.000 1.873 260 A HA -0.275 4.045 4.320 0.001 0.000 0.218 260 A C 1.973 179.518 177.584 -0.064 0.000 1.193 260 A CA 2.501 54.503 52.037 -0.058 0.000 0.629 260 A CB -2.269 16.728 19.000 -0.004 0.000 0.826 260 A HN 0.850 nan 8.150 nan 0.000 0.447 261 H N -1.252 117.799 119.070 -0.032 0.000 2.541 261 H HA 0.109 4.665 4.556 0.001 0.000 0.289 261 H C 1.060 176.368 175.328 -0.034 0.000 1.054 261 H CA 1.474 57.505 56.048 -0.028 0.000 1.250 261 H CB -0.365 29.383 29.762 -0.023 0.000 1.369 261 H HN 0.389 nan 8.280 nan 0.000 0.578 262 L N 0.347 121.306 121.223 -0.439 0.000 2.857 262 L HA 0.215 4.555 4.340 0.001 0.000 0.249 262 L C -0.083 176.672 176.870 -0.192 0.000 1.172 262 L CA -0.047 54.602 54.840 -0.317 0.000 0.980 262 L CB 0.214 42.042 42.059 -0.385 0.000 1.299 262 L HN 0.314 nan 8.230 nan 0.000 0.535 263 Q N 0.850 120.563 119.800 -0.144 0.000 2.421 263 Q HA 0.140 4.481 4.340 0.001 0.000 0.242 263 Q C 0.739 176.698 176.000 -0.067 0.000 1.024 263 Q CA -0.122 55.617 55.803 -0.106 0.000 0.891 263 Q CB 0.899 29.587 28.738 -0.082 0.000 1.222 263 Q HN 0.142 nan 8.270 nan 0.000 0.483 264 T N -1.846 112.665 114.554 -0.070 0.000 3.200 264 T HA 0.343 4.693 4.350 0.001 0.000 0.284 264 T C 1.159 175.859 174.700 0.001 0.000 1.009 264 T CA 0.165 62.242 62.100 -0.039 0.000 0.907 264 T CB 0.565 69.395 68.868 -0.062 0.000 1.120 264 T HN 0.739 nan 8.240 nan 0.000 0.534 265 G N 1.443 110.263 108.800 0.033 0.000 2.205 265 G HA2 -0.362 3.599 3.960 0.001 0.000 0.261 265 G HA3 -0.362 3.599 3.960 0.001 0.000 0.261 265 G C 0.973 175.988 174.900 0.191 0.000 0.980 265 G CA 0.712 45.891 45.100 0.132 0.000 0.632 265 G HN 1.409 nan 8.290 nan 0.000 0.533 266 V N -1.580 118.374 119.914 0.066 0.000 3.406 266 V HA 0.493 4.614 4.120 0.001 0.000 0.263 266 V C 0.503 176.610 176.094 0.023 0.000 1.172 266 V CA 1.605 63.958 62.300 0.087 0.000 1.140 266 V CB -0.349 31.468 31.823 -0.010 0.000 0.784 266 V HN 0.950 nan 8.190 nan 0.000 0.467 267 D N -0.648 119.546 120.400 -0.344 0.000 2.865 267 D HA 0.231 4.872 4.640 0.001 0.000 0.343 267 D C -0.875 174.752 176.300 -1.122 0.000 1.372 267 D CA 0.246 53.659 54.000 -0.977 0.000 0.862 267 D CB 0.025 40.581 40.800 -0.408 0.000 1.425 267 D HN 0.147 nan 8.370 nan 0.000 0.501 268 D N -0.190 119.565 120.400 -1.075 0.000 2.740 268 D HA 0.178 4.819 4.640 0.001 0.000 0.301 268 D C 0.068 176.177 176.300 -0.318 0.000 1.408 268 D CA -0.357 53.288 54.000 -0.591 0.000 0.808 268 D CB -0.130 40.355 40.800 -0.525 0.000 1.128 268 D HN 0.432 nan 8.370 nan 0.000 0.465 269 V N 0.304 120.055 119.914 -0.272 0.000 2.740 269 V HA 0.207 4.327 4.120 0.001 0.000 0.303 269 V C 0.798 176.828 176.094 -0.107 0.000 1.054 269 V CA 0.012 62.226 62.300 -0.143 0.000 1.106 269 V CB 1.522 33.283 31.823 -0.103 0.000 0.957 269 V HN -0.033 nan 8.190 nan 0.000 0.486 270 K N 4.300 124.662 120.400 -0.064 0.000 2.308 270 K HA 0.414 4.734 4.320 0.001 0.000 0.197 270 K C 0.623 177.178 176.600 -0.074 0.000 1.049 270 K CA 1.012 57.258 56.287 -0.068 0.000 0.991 270 K CB 0.668 33.138 32.500 -0.050 0.000 0.836 270 K HN 1.022 nan 8.250 nan 0.000 0.500 271 G N -0.175 108.606 108.800 -0.032 0.000 2.550 271 G HA2 0.449 4.410 3.960 0.001 0.000 0.293 271 G HA3 0.449 4.410 3.960 0.001 0.000 0.293 271 G C -1.729 173.199 174.900 0.045 0.000 1.402 271 G CA -0.562 44.519 45.100 -0.031 0.000 0.784 271 G HN -0.160 nan 8.290 nan 0.000 0.482 272 V N 0.520 120.443 119.914 0.017 0.000 2.656 272 V HA 0.679 4.800 4.120 0.001 0.000 0.307 272 V C -0.675 175.432 176.094 0.021 0.000 1.051 272 V CA -0.721 61.584 62.300 0.008 0.000 0.893 272 V CB 1.299 33.144 31.823 0.037 0.000 0.999 272 V HN 0.865 nan 8.190 nan 0.000 0.426 273 F N 3.177 123.208 119.950 0.135 0.000 2.425 273 F HA 0.850 5.378 4.527 0.001 0.000 0.331 273 F C -1.080 174.976 175.800 0.426 0.000 1.085 273 F CA -1.591 56.553 58.000 0.241 0.000 1.028 273 F CB 1.191 40.259 39.000 0.113 0.000 1.177 273 F HN 0.394 nan 8.300 nan 0.000 0.487 274 F N 2.694 123.000 119.950 0.593 0.000 2.477 274 F HA 0.794 5.321 4.527 0.001 0.000 0.335 274 F C -1.124 174.883 175.800 0.345 0.000 1.130 274 F CA -0.971 57.238 58.000 0.347 0.000 0.948 274 F CB 1.228 40.306 39.000 0.130 0.000 1.154 274 F HN 0.917 nan 8.300 nan 0.000 0.439 275 A N 5.691 128.268 122.820 -0.406 0.000 2.318 275 A HA 0.555 4.875 4.320 0.001 0.000 0.317 275 A C -2.243 175.021 177.584 -0.532 0.000 1.159 275 A CA -0.458 51.406 52.037 -0.288 0.000 0.799 275 A CB 0.533 19.495 19.000 -0.064 0.000 1.194 275 A HN 0.831 nan 8.150 nan 0.000 0.479 276 W N 3.426 124.476 121.300 -0.418 0.000 2.318 276 W HA 0.684 5.345 4.660 0.000 0.000 0.315 276 W C -0.512 175.927 176.519 -0.133 0.000 1.033 276 W CA -1.187 56.000 57.345 -0.263 0.000 1.275 276 W CB 0.948 30.370 29.460 -0.062 0.000 1.250 276 W HN 0.937 nan 8.180 nan 0.000 0.421 277 A N 4.978 127.849 122.820 0.086 0.000 2.413 277 A HA 0.738 5.058 4.320 0.001 0.000 0.307 277 A C -1.469 176.188 177.584 0.121 0.000 1.087 277 A CA -0.759 51.226 52.037 -0.087 0.000 0.750 277 A CB 2.026 20.819 19.000 -0.346 0.000 1.296 277 A HN 0.591 nan 8.150 nan 0.000 0.423 278 Q N 1.048 120.936 119.800 0.147 0.000 2.292 278 Q HA 0.354 4.694 4.340 0.001 0.000 0.270 278 Q C -0.817 175.270 176.000 0.145 0.000 1.024 278 Q CA -0.587 55.288 55.803 0.119 0.000 0.768 278 Q CB 1.391 30.098 28.738 -0.053 0.000 1.250 278 Q HN 0.735 nan 8.270 nan 0.000 0.447 279 K N 2.374 122.811 120.400 0.062 0.000 2.451 279 K HA 0.229 4.550 4.320 0.001 0.000 0.280 279 K C -1.008 175.487 176.600 -0.176 0.000 1.020 279 K CA 0.001 56.133 56.287 -0.259 0.000 1.008 279 K CB 0.743 33.076 32.500 -0.278 0.000 0.917 279 K HN 0.432 nan 8.250 nan 0.000 0.478 280 V N 0.000 119.800 119.914 -0.191 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.227 62.300 -0.121 0.000 1.235 280 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556