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 3hcf_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 0.000 177.692 177.584 0.180 0.000 1.274 24 A CA 0.000 52.125 52.037 0.146 0.000 0.836 24 A CB 0.000 19.014 19.000 0.023 0.000 0.831 25 S N 0.769 116.545 115.700 0.127 0.000 2.515 25 S HA 0.190 4.660 4.470 0.001 0.000 0.231 25 S C 1.984 176.652 174.600 0.114 0.000 0.987 25 S CA 1.056 59.336 58.200 0.133 0.000 0.936 25 S CB -0.049 63.203 63.200 0.087 0.000 0.766 25 S HN 1.001 nan 8.310 nan 0.000 0.528 26 A N 0.227 123.089 122.820 0.070 0.000 1.969 26 A HA -0.035 4.285 4.320 0.001 0.000 0.218 26 A C 1.562 179.143 177.584 -0.005 0.000 1.169 26 A CA 0.968 52.998 52.037 -0.013 0.000 0.635 26 A CB -0.752 18.183 19.000 -0.109 0.000 0.810 26 A HN 0.569 nan 8.150 nan 0.000 0.445 27 Y N 0.022 120.379 120.300 0.096 0.000 2.632 27 Y HA -0.099 4.451 4.550 0.001 0.000 0.301 27 Y C 2.357 178.372 175.900 0.193 0.000 1.172 27 Y CA 0.912 59.093 58.100 0.134 0.000 1.328 27 Y CB 0.225 38.711 38.460 0.043 0.000 1.016 27 Y HN 0.330 nan 8.280 nan 0.000 0.529 28 Q N -0.306 119.658 119.800 0.273 0.000 2.389 28 Q HA 0.017 4.358 4.340 0.001 0.000 0.204 28 Q C 1.515 177.624 176.000 0.182 0.000 0.944 28 Q CA 0.791 56.723 55.803 0.216 0.000 0.908 28 Q CB 0.120 28.955 28.738 0.161 0.000 1.002 28 Q HN 0.494 nan 8.270 nan 0.000 0.493 29 R N -0.571 120.028 120.500 0.165 0.000 2.334 29 R HA 0.136 4.477 4.340 0.001 0.000 0.216 29 R C 0.077 176.472 176.300 0.159 0.000 0.905 29 R CA -0.388 55.786 56.100 0.123 0.000 1.064 29 R CB 0.083 30.420 30.300 0.061 0.000 1.046 29 R HN 0.059 nan 8.270 nan 0.000 0.508 30 F N 3.007 123.002 119.950 0.074 0.000 2.571 30 F HA -0.048 4.480 4.527 0.001 0.000 0.384 30 F C 0.056 175.920 175.800 0.106 0.000 1.058 30 F CA 0.425 58.482 58.000 0.096 0.000 1.200 30 F CB 0.450 39.567 39.000 0.194 0.000 1.077 30 F HN -0.073 nan 8.300 nan 0.000 0.558 31 E N 8.529 128.541 120.200 -0.314 0.000 2.102 31 E HA 0.158 4.508 4.350 0.001 0.000 0.263 31 E C -1.990 174.440 176.600 -0.284 0.000 0.894 31 E CA -1.771 54.528 56.400 -0.169 0.000 0.746 31 E CB 1.258 30.907 29.700 -0.086 0.000 1.129 31 E HN 0.461 nan 8.360 nan 0.000 0.416 32 P HA -0.208 nan 4.420 nan 0.000 0.214 32 P C 1.199 178.525 177.300 0.044 0.000 1.163 32 P CA 0.985 64.136 63.100 0.085 0.000 0.883 32 P CB 0.276 32.106 31.700 0.216 0.000 0.788 33 R N -0.222 120.299 120.500 0.036 0.000 2.133 33 R HA -0.118 4.223 4.340 0.001 0.000 0.247 33 R C 2.181 178.481 176.300 -0.000 0.000 1.151 33 R CA 1.951 58.068 56.100 0.028 0.000 0.971 33 R CB -1.898 28.433 30.300 0.053 0.000 0.866 33 R HN 0.219 nan 8.270 nan 0.000 0.447 34 A N -0.069 122.738 122.820 -0.022 0.000 2.016 34 A HA -0.125 4.196 4.320 0.001 0.000 0.217 34 A C 1.984 179.560 177.584 -0.014 0.000 1.162 34 A CA 0.595 52.616 52.037 -0.026 0.000 0.662 34 A CB -0.520 18.457 19.000 -0.038 0.000 0.812 34 A HN 0.334 nan 8.150 nan 0.000 0.450 35 Y N 0.969 121.158 120.300 -0.185 0.000 2.060 35 Y HA -0.225 4.326 4.550 0.001 0.000 0.276 35 Y C 1.967 177.839 175.900 -0.045 0.000 1.127 35 Y CA 1.968 59.995 58.100 -0.122 0.000 1.104 35 Y CB -0.743 37.649 38.460 -0.114 0.000 0.983 35 Y HN 0.216 nan 8.280 nan 0.000 0.483 36 L N 0.266 121.404 121.223 -0.142 0.000 2.010 36 L HA -0.344 3.997 4.340 0.001 0.000 0.219 36 L C 2.735 179.484 176.870 -0.201 0.000 1.077 36 L CA 2.252 56.889 54.840 -0.339 0.000 0.773 36 L CB -0.797 40.852 42.059 -0.682 0.000 0.892 36 L HN 0.218 nan 8.230 nan 0.000 0.436 37 R N 0.215 120.656 120.500 -0.097 0.000 2.105 37 R HA -0.188 4.153 4.340 0.001 0.000 0.239 37 R C 1.962 178.211 176.300 -0.085 0.000 1.135 37 R CA 1.906 57.989 56.100 -0.028 0.000 0.967 37 R CB -0.160 30.139 30.300 -0.002 0.000 0.861 37 R HN 0.360 nan 8.270 nan 0.000 0.442 38 N N 0.012 118.629 118.700 -0.139 0.000 2.409 38 N HA -0.043 4.698 4.740 0.001 0.000 0.179 38 N C 0.354 175.695 175.510 -0.282 0.000 1.032 38 N CA 0.872 53.827 53.050 -0.158 0.000 0.898 38 N CB 0.217 38.640 38.487 -0.107 0.000 0.971 38 N HN 0.333 nan 8.380 nan 0.000 0.441 39 N N -1.619 116.825 118.700 -0.426 0.000 2.113 39 N HA 0.108 4.848 4.740 0.001 0.000 0.223 39 N C -0.277 174.618 175.510 -1.025 0.000 1.310 39 N CA 0.156 52.752 53.050 -0.756 0.000 0.896 39 N CB 0.750 38.589 38.487 -1.081 0.000 1.097 39 N HN 0.208 nan 8.380 nan 0.000 0.507 40 Y N 0.080 120.214 120.300 -0.277 0.000 2.672 40 Y HA 0.547 5.098 4.550 0.001 0.000 0.252 40 Y C 0.573 176.504 175.900 0.051 0.000 1.132 40 Y CA -0.513 57.513 58.100 -0.123 0.000 1.228 40 Y CB 0.823 39.082 38.460 -0.336 0.000 1.310 40 Y HN -0.086 nan 8.280 nan 0.000 0.549 41 A N 0.507 123.366 122.820 0.065 0.000 2.313 41 A HA 0.787 5.108 4.320 0.001 0.000 0.323 41 A C -2.752 174.816 177.584 -0.027 0.000 1.133 41 A CA -2.024 50.038 52.037 0.042 0.000 0.847 41 A CB 0.636 19.658 19.000 0.036 0.000 1.308 41 A HN -0.145 nan 8.150 nan 0.000 0.475 42 P HA 0.247 nan 4.420 nan 0.000 0.272 42 P C -1.923 175.349 177.300 -0.046 0.000 1.230 42 P CA -0.849 62.223 63.100 -0.046 0.000 0.788 42 P CB 0.104 31.781 31.700 -0.039 0.000 0.949 43 P HA 0.021 nan 4.420 nan 0.000 0.219 43 P C 1.210 178.467 177.300 -0.072 0.000 1.150 43 P CA 1.324 64.407 63.100 -0.028 0.000 0.814 43 P CB 0.097 31.795 31.700 -0.005 0.000 0.787 44 R N -0.820 119.605 120.500 -0.126 0.000 2.148 44 R HA 0.052 4.393 4.340 0.001 0.000 0.223 44 R C 2.275 178.495 176.300 -0.133 0.000 1.088 44 R CA 1.340 57.337 56.100 -0.172 0.000 0.985 44 R CB -0.930 29.210 30.300 -0.267 0.000 0.880 44 R HN 0.210 nan 8.270 nan 0.000 0.451 45 G N 0.448 109.197 108.800 -0.086 0.000 2.985 45 G HA2 -0.137 3.823 3.960 0.001 0.000 0.209 45 G HA3 -0.137 3.823 3.960 0.001 0.000 0.209 45 G C -0.166 174.655 174.900 -0.132 0.000 1.165 45 G CA -0.257 44.838 45.100 -0.008 0.000 0.776 45 G HN 0.105 nan 8.290 nan 0.000 0.541 46 D N 1.047 121.373 120.400 -0.123 0.000 2.402 46 D HA 0.133 4.773 4.640 0.001 0.000 0.235 46 D C 1.564 177.744 176.300 -0.200 0.000 1.226 46 D CA -0.314 53.603 54.000 -0.138 0.000 0.918 46 D CB 0.201 40.962 40.800 -0.066 0.000 1.043 46 D HN 0.075 nan 8.370 nan 0.000 0.506 47 L N 2.680 123.692 121.223 -0.351 0.000 2.622 47 L HA -0.022 4.319 4.340 0.001 0.000 0.233 47 L C 2.022 178.692 176.870 -0.333 0.000 1.156 47 L CA -0.233 54.285 54.840 -0.537 0.000 0.866 47 L CB -0.341 41.053 42.059 -1.109 0.000 0.980 47 L HN 0.493 nan 8.230 nan 0.000 0.448 48 C N -0.341 118.884 119.300 -0.125 0.000 2.453 48 C HA -0.087 4.374 4.460 0.001 0.000 0.277 48 C C 1.639 176.654 174.990 0.042 0.000 1.262 48 C CA 0.177 59.201 59.018 0.010 0.000 1.718 48 C CB -0.810 26.933 27.740 0.006 0.000 2.031 48 C HN 0.522 nan 8.230 nan 0.000 0.480 49 N N 1.280 119.994 118.700 0.022 0.000 2.420 49 N HA 0.087 4.827 4.740 0.001 0.000 0.262 49 N C -1.834 173.718 175.510 0.070 0.000 1.144 49 N CA -1.098 51.984 53.050 0.053 0.000 0.952 49 N CB 1.336 39.864 38.487 0.069 0.000 1.081 49 N HN 0.234 nan 8.380 nan 0.000 0.480 50 P HA 0.048 nan 4.420 nan 0.000 0.233 50 P C 0.275 177.659 177.300 0.140 0.000 1.167 50 P CA 0.633 63.801 63.100 0.113 0.000 0.770 50 P CB 0.423 32.188 31.700 0.109 0.000 0.837 51 N N -0.292 118.497 118.700 0.147 0.000 2.398 51 N HA 0.056 4.797 4.740 0.001 0.000 0.188 51 N C 1.173 176.835 175.510 0.254 0.000 1.122 51 N CA 0.310 53.482 53.050 0.203 0.000 0.866 51 N CB -0.217 38.366 38.487 0.161 0.000 0.970 51 N HN 0.132 nan 8.380 nan 0.000 0.462 52 G N -0.464 108.434 108.800 0.164 0.000 2.621 52 G HA2 0.190 4.151 3.960 0.001 0.000 0.271 52 G HA3 0.190 4.151 3.960 0.001 0.000 0.271 52 G C 1.048 175.915 174.900 -0.053 0.000 1.236 52 G CA -0.466 44.692 45.100 0.098 0.000 0.958 52 G HN 0.069 nan 8.290 nan 0.000 0.512 53 V N 0.673 120.461 119.914 -0.211 0.000 2.591 53 V HA 0.075 4.195 4.120 0.001 0.000 0.249 53 V C 2.520 178.493 176.094 -0.201 0.000 1.053 53 V CA 2.617 64.594 62.300 -0.539 0.000 1.068 53 V CB -0.574 31.000 31.823 -0.415 0.000 0.689 53 V HN 0.801 nan 8.190 nan 0.000 0.462 54 G N 0.239 108.977 108.800 -0.104 0.000 2.414 54 G HA2 -0.119 3.841 3.960 0.001 0.000 0.215 54 G HA3 -0.119 3.841 3.960 0.001 0.000 0.215 54 G C -0.207 174.706 174.900 0.021 0.000 1.188 54 G CA 1.018 46.120 45.100 0.003 0.000 0.783 54 G HN 0.519 nan 8.290 nan 0.000 0.537 55 P HA -0.162 nan 4.420 nan 0.000 0.215 55 P C 1.328 178.664 177.300 0.060 0.000 1.157 55 P CA 1.136 64.254 63.100 0.030 0.000 0.874 55 P CB -0.114 31.618 31.700 0.052 0.000 0.790 56 W N 1.279 122.498 121.300 -0.134 0.000 2.333 56 W HA -0.179 4.481 4.660 0.001 0.000 0.316 56 W C 2.136 178.575 176.519 -0.132 0.000 1.215 56 W CA 1.821 59.078 57.345 -0.147 0.000 1.278 56 W CB -0.553 28.712 29.460 -0.325 0.000 1.154 56 W HN -0.201 nan 8.180 nan 0.000 0.486 57 K N 0.038 120.507 120.400 0.115 0.000 2.001 57 K HA -0.245 4.076 4.320 0.001 0.000 0.214 57 K C 2.075 178.588 176.600 -0.145 0.000 1.050 57 K CA 2.175 58.452 56.287 -0.018 0.000 0.934 57 K CB -1.055 31.609 32.500 0.273 0.000 0.718 57 K HN 0.243 nan 8.250 nan 0.000 0.443 58 L N 0.661 121.899 121.223 0.026 0.000 2.051 58 L HA -0.267 4.073 4.340 0.001 0.000 0.214 58 L C 2.787 179.606 176.870 -0.085 0.000 1.076 58 L CA 1.389 56.259 54.840 0.051 0.000 0.758 58 L CB -0.352 41.789 42.059 0.137 0.000 0.890 58 L HN 0.246 nan 8.230 nan 0.000 0.433 59 R N -0.894 119.504 120.500 -0.171 0.000 2.075 59 R HA -0.171 4.170 4.340 0.001 0.000 0.232 59 R C 2.472 178.531 176.300 -0.402 0.000 1.126 59 R CA 1.820 57.783 56.100 -0.227 0.000 0.963 59 R CB -0.364 29.810 30.300 -0.211 0.000 0.858 59 R HN 0.419 nan 8.270 nan 0.000 0.435 60 C N 0.506 119.376 119.300 -0.716 0.000 2.413 60 C HA -0.113 4.348 4.460 0.001 0.000 0.276 60 C C 2.582 177.075 174.990 -0.828 0.000 1.236 60 C CA 0.685 59.060 59.018 -1.072 0.000 1.735 60 C CB -0.926 25.689 27.740 -1.876 0.000 2.031 60 C HN 0.496 nan 8.230 nan 0.000 0.474 61 L N 0.817 121.748 121.223 -0.487 0.000 1.994 61 L HA -0.150 4.191 4.340 0.001 0.000 0.208 61 L C 2.903 179.802 176.870 0.049 0.000 1.071 61 L CA 1.653 56.436 54.840 -0.095 0.000 0.745 61 L CB -0.907 41.207 42.059 0.092 0.000 0.892 61 L HN 0.349 nan 8.230 nan 0.000 0.431 62 A N -0.197 122.610 122.820 -0.020 0.000 1.849 62 A HA -0.315 4.006 4.320 0.001 0.000 0.217 62 A C 2.191 179.755 177.584 -0.033 0.000 1.202 62 A CA 2.080 54.126 52.037 0.015 0.000 0.629 62 A CB -0.802 18.186 19.000 -0.020 0.000 0.834 62 A HN 0.497 nan 8.150 nan 0.000 0.447 63 Q N -1.149 118.576 119.800 -0.127 0.000 2.062 63 Q HA -0.200 4.140 4.340 0.001 0.000 0.209 63 Q C 2.266 178.155 176.000 -0.184 0.000 0.996 63 Q CA 2.254 57.977 55.803 -0.134 0.000 0.859 63 Q CB -0.701 27.939 28.738 -0.163 0.000 0.920 63 Q HN 0.700 nan 8.270 nan 0.000 0.415 64 T N 0.562 114.936 114.554 -0.300 0.000 2.720 64 T HA -0.152 4.198 4.350 0.001 0.000 0.268 64 T C 1.442 175.736 174.700 -0.676 0.000 1.037 64 T CA 1.382 63.143 62.100 -0.565 0.000 1.144 64 T CB -0.324 68.150 68.868 -0.657 0.000 0.864 64 T HN 0.197 nan 8.240 nan 0.000 0.444 65 F N 1.199 120.907 119.950 -0.403 0.000 2.293 65 F HA 0.208 4.736 4.527 0.001 0.000 0.297 65 F C 2.545 178.125 175.800 -0.367 0.000 1.089 65 F CA 0.485 58.188 58.000 -0.495 0.000 1.377 65 F CB -0.399 38.285 39.000 -0.528 0.000 1.051 65 F HN 0.087 nan 8.300 nan 0.000 0.511 66 A N -0.090 122.717 122.820 -0.022 0.000 2.216 66 A HA -0.130 4.191 4.320 0.001 0.000 0.214 66 A C 2.153 179.728 177.584 -0.015 0.000 1.160 66 A CA 1.669 53.719 52.037 0.022 0.000 0.725 66 A CB -1.335 17.678 19.000 0.021 0.000 0.784 66 A HN 0.428 nan 8.150 nan 0.000 0.472 67 T N -3.890 110.609 114.554 -0.092 0.000 2.951 67 T HA 0.254 4.605 4.350 0.001 0.000 0.268 67 T C 1.620 176.301 174.700 -0.032 0.000 1.073 67 T CA 1.246 63.310 62.100 -0.060 0.000 1.134 67 T CB -0.595 68.216 68.868 -0.096 0.000 0.884 67 T HN 1.630 nan 8.240 nan 0.000 0.479 68 G N 1.288 110.047 108.800 -0.069 0.000 2.203 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.263 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.263 68 G C 0.493 175.377 174.900 -0.027 0.000 1.012 68 G CA 0.610 45.699 45.100 -0.019 0.000 0.749 68 G HN 0.634 nan 8.290 nan 0.000 0.512 69 E N -1.267 118.892 120.200 -0.068 0.000 2.415 69 E HA 0.201 4.551 4.350 0.001 0.000 0.197 69 E C 0.694 177.204 176.600 -0.150 0.000 1.007 69 E CA 0.224 56.627 56.400 0.005 0.000 0.890 69 E CB 0.694 30.501 29.700 0.179 0.000 0.891 69 E HN 0.349 nan 8.360 nan 0.000 0.496 70 V N 2.496 122.205 119.914 -0.340 0.000 2.320 70 V HA 0.203 4.324 4.120 0.001 0.000 0.265 70 V C -0.211 175.847 176.094 -0.061 0.000 1.048 70 V CA -0.319 61.758 62.300 -0.372 0.000 0.865 70 V CB 0.490 31.953 31.823 -0.600 0.000 1.043 70 V HN 0.131 nan 8.190 nan 0.000 0.474 71 S N 2.858 118.606 115.700 0.080 0.000 2.596 71 S HA 1.016 5.486 4.470 0.001 0.000 0.270 71 S C -0.280 174.394 174.600 0.123 0.000 1.155 71 S CA -0.152 57.977 58.200 -0.119 0.000 0.827 71 S CB 2.439 65.602 63.200 -0.062 0.000 1.130 71 S HN 1.327 nan 8.310 nan 0.000 0.467 72 G N 0.512 109.275 108.800 -0.061 0.000 2.367 72 G HA2 0.371 4.332 3.960 0.001 0.000 0.272 72 G HA3 0.371 4.332 3.960 0.001 0.000 0.272 72 G C -0.421 174.645 174.900 0.276 0.000 1.271 72 G CA -0.152 45.116 45.100 0.281 0.000 0.893 72 G HN 0.789 nan 8.290 nan 0.000 0.485 73 R N -0.916 119.795 120.500 0.353 0.000 2.225 73 R HA 0.317 4.658 4.340 0.001 0.000 0.194 73 R C 0.918 177.392 176.300 0.290 0.000 0.949 73 R CA 1.483 57.735 56.100 0.253 0.000 1.088 73 R CB 0.357 30.740 30.300 0.138 0.000 1.106 73 R HN 0.779 nan 8.270 nan 0.000 0.566 74 T N -0.962 113.735 114.554 0.238 0.000 2.912 74 T HA 0.607 4.958 4.350 0.001 0.000 0.288 74 T C -0.550 174.092 174.700 -0.097 0.000 1.030 74 T CA -0.789 61.366 62.100 0.092 0.000 1.020 74 T CB 2.139 71.033 68.868 0.043 0.000 1.056 74 T HN 0.152 nan 8.240 nan 0.000 0.480 75 L N 1.209 122.332 121.223 -0.166 0.000 2.506 75 L HA 0.790 5.130 4.340 0.001 0.000 0.257 75 L C -2.178 174.594 176.870 -0.163 0.000 0.964 75 L CA -1.173 53.471 54.840 -0.327 0.000 0.836 75 L CB 1.759 43.418 42.059 -0.666 0.000 1.384 75 L HN 0.835 nan 8.230 nan 0.000 0.410 76 I N 2.635 123.118 120.570 -0.145 0.000 2.498 76 I HA 0.362 4.532 4.170 0.001 0.000 0.290 76 I C -1.286 174.775 176.117 -0.093 0.000 1.032 76 I CA -0.428 60.816 61.300 -0.094 0.000 1.073 76 I CB 1.959 39.919 38.000 -0.067 0.000 1.251 76 I HN 0.546 nan 8.210 nan 0.000 0.426 77 D N 6.937 127.285 120.400 -0.087 0.000 2.274 77 D HA 0.335 4.976 4.640 0.001 0.000 0.239 77 D C -0.652 175.599 176.300 -0.083 0.000 1.104 77 D CA -0.269 53.674 54.000 -0.095 0.000 0.840 77 D CB 0.938 41.669 40.800 -0.115 0.000 1.100 77 D HN 0.121 nan 8.370 nan 0.000 0.477 78 I N 3.487 124.008 120.570 -0.080 0.000 2.301 78 I HA 0.316 4.487 4.170 0.001 0.000 0.292 78 I C 1.334 177.405 176.117 -0.076 0.000 1.046 78 I CA -0.451 60.805 61.300 -0.074 0.000 1.282 78 I CB 0.268 38.224 38.000 -0.073 0.000 1.409 78 I HN 0.748 nan 8.210 nan 0.000 0.484 79 G N 4.652 113.406 108.800 -0.076 0.000 2.353 79 G HA2 -0.249 3.711 3.960 0.001 0.000 0.294 79 G HA3 -0.249 3.711 3.960 0.001 0.000 0.294 79 G C 0.855 175.715 174.900 -0.067 0.000 1.077 79 G CA 0.414 45.464 45.100 -0.083 0.000 1.098 79 G HN 0.609 nan 8.290 nan 0.000 0.511 80 S N -0.265 115.391 115.700 -0.074 0.000 2.399 80 S HA 0.258 4.728 4.470 0.001 0.000 0.231 80 S C 2.505 177.076 174.600 -0.048 0.000 1.022 80 S CA 1.337 59.485 58.200 -0.085 0.000 0.983 80 S CB -0.391 62.750 63.200 -0.098 0.000 0.803 80 S HN 2.414 nan 8.310 nan 0.000 0.480 81 G N 2.196 110.967 108.800 -0.048 0.000 2.594 81 G HA2 -0.264 3.697 3.960 0.001 0.000 0.297 81 G HA3 -0.264 3.697 3.960 0.001 0.000 0.297 81 G C -2.711 172.214 174.900 0.040 0.000 1.273 81 G CA 0.136 45.224 45.100 -0.020 0.000 0.974 81 G HN 0.398 nan 8.290 nan 0.000 0.552 82 P HA 0.317 nan 4.420 nan 0.000 0.231 82 P C -0.088 177.249 177.300 0.061 0.000 1.833 82 P CA 0.784 63.958 63.100 0.123 0.000 1.023 82 P CB 0.189 32.005 31.700 0.193 0.000 1.643 83 T N -3.651 110.841 114.554 -0.104 0.000 2.903 83 T HA 0.491 4.841 4.350 0.001 0.000 0.299 83 T C 0.573 174.837 174.700 -0.727 0.000 1.093 83 T CA -0.614 61.227 62.100 -0.432 0.000 1.002 83 T CB 1.942 70.618 68.868 -0.320 0.000 1.127 83 T HN -0.153 nan 8.240 nan 0.000 0.488 84 V N -0.692 118.428 119.914 -1.324 0.000 3.480 84 V HA 0.195 4.316 4.120 0.001 0.000 0.263 84 V C 2.015 177.583 176.094 -0.877 0.000 1.442 84 V CA 0.583 62.242 62.300 -1.068 0.000 1.053 84 V CB -1.660 29.343 31.823 -1.368 0.000 0.846 84 V HN 0.958 nan 8.190 nan 0.000 0.440 85 Y N 3.444 123.118 120.300 -1.043 0.000 2.181 85 Y HA -0.290 4.261 4.550 0.001 0.000 0.284 85 Y C 2.442 178.186 175.900 -0.260 0.000 1.179 85 Y CA 2.178 59.969 58.100 -0.514 0.000 1.179 85 Y CB -0.999 37.207 38.460 -0.424 0.000 0.973 85 Y HN 0.438 nan 8.280 nan 0.000 0.519 86 Q N 1.313 120.344 119.800 -1.281 0.000 2.439 86 Q HA -0.096 4.245 4.340 0.001 0.000 0.211 86 Q C 1.410 177.191 176.000 -0.365 0.000 0.978 86 Q CA 1.631 56.928 55.803 -0.843 0.000 0.897 86 Q CB -0.520 27.724 28.738 -0.824 0.000 0.956 86 Q HN 0.755 nan 8.270 nan 0.000 0.483 87 L N -0.319 120.700 121.223 -0.340 0.000 2.731 87 L HA 0.175 4.516 4.340 0.001 0.000 0.240 87 L C 2.059 178.826 176.870 -0.171 0.000 1.120 87 L CA -0.228 54.484 54.840 -0.212 0.000 0.913 87 L CB -0.039 41.907 42.059 -0.188 0.000 1.213 87 L HN 0.031 nan 8.230 nan 0.000 0.515 88 L N 0.017 121.157 121.223 -0.139 0.000 1.934 88 L HA -0.279 4.061 4.340 0.001 0.000 0.227 88 L C 2.653 179.469 176.870 -0.090 0.000 1.084 88 L CA 2.034 56.842 54.840 -0.054 0.000 0.790 88 L CB -0.685 41.392 42.059 0.031 0.000 0.896 88 L HN 0.280 nan 8.230 nan 0.000 0.437 89 S N -0.105 115.529 115.700 -0.110 0.000 2.383 89 S HA -0.205 4.266 4.470 0.001 0.000 0.229 89 S C 2.078 176.388 174.600 -0.483 0.000 1.030 89 S CA 1.173 59.268 58.200 -0.175 0.000 1.002 89 S CB -0.493 62.657 63.200 -0.084 0.000 0.829 89 S HN 0.530 nan 8.310 nan 0.000 0.467 90 A N 1.472 123.833 122.820 -0.764 0.000 1.883 90 A HA -0.212 4.109 4.320 0.001 0.000 0.217 90 A C 2.552 179.922 177.584 -0.356 0.000 1.186 90 A CA 1.772 53.105 52.037 -1.174 0.000 0.624 90 A CB -1.627 17.009 19.000 -0.607 0.000 0.822 90 A HN 0.858 nan 8.150 nan 0.000 0.444 91 C N 0.179 119.382 119.300 -0.162 0.000 2.413 91 C HA 0.016 4.476 4.460 0.001 0.000 0.292 91 C C 2.563 177.537 174.990 -0.027 0.000 1.435 91 C CA 0.943 59.946 59.018 -0.025 0.000 1.791 91 C CB -2.015 25.718 27.740 -0.010 0.000 1.784 91 C HN 0.736 nan 8.230 nan 0.000 0.548 92 S N -1.354 114.300 115.700 -0.076 0.000 2.631 92 S HA 0.121 4.592 4.470 0.001 0.000 0.217 92 S C 0.817 175.203 174.600 -0.358 0.000 0.958 92 S CA 0.486 58.582 58.200 -0.174 0.000 0.920 92 S CB -0.879 62.199 63.200 -0.203 0.000 0.776 92 S HN 0.847 nan 8.310 nan 0.000 0.517 93 H N -0.875 118.062 119.070 -0.222 0.000 3.440 93 H HA 0.463 5.020 4.556 0.001 0.000 0.259 93 H C -0.975 173.952 175.328 -0.668 0.000 1.120 93 H CA -0.177 55.624 56.048 -0.412 0.000 1.191 93 H CB 0.571 30.045 29.762 -0.479 0.000 1.537 93 H HN 0.402 nan 8.280 nan 0.000 0.547 94 F N 0.863 120.856 119.950 0.071 0.000 2.562 94 F HA 0.214 4.741 4.527 0.001 0.000 0.319 94 F C 0.828 176.639 175.800 0.019 0.000 1.154 94 F CA -0.829 57.204 58.000 0.054 0.000 0.931 94 F CB 1.893 40.932 39.000 0.064 0.000 1.198 94 F HN 0.097 nan 8.300 nan 0.000 0.444 95 E N 0.035 120.332 120.200 0.162 0.000 2.158 95 E HA -0.092 4.259 4.350 0.001 0.000 0.191 95 E C -0.109 176.546 176.600 0.091 0.000 0.982 95 E CA 0.657 57.111 56.400 0.090 0.000 0.823 95 E CB 0.421 30.153 29.700 0.053 0.000 0.766 95 E HN 0.339 nan 8.360 nan 0.000 0.468 96 D N 0.984 121.453 120.400 0.114 0.000 2.441 96 D HA 0.302 4.943 4.640 0.001 0.000 0.231 96 D C -1.149 175.189 176.300 0.063 0.000 1.073 96 D CA -0.486 53.558 54.000 0.074 0.000 0.850 96 D CB 0.779 41.615 40.800 0.059 0.000 1.062 96 D HN 0.051 nan 8.370 nan 0.000 0.524 97 I N 2.847 123.442 120.570 0.043 0.000 2.382 97 I HA 0.165 4.335 4.170 0.001 0.000 0.286 97 I C -0.010 176.105 176.117 -0.003 0.000 1.002 97 I CA -0.453 60.855 61.300 0.013 0.000 1.135 97 I CB 2.066 40.080 38.000 0.022 0.000 1.288 97 I HN 0.112 nan 8.210 nan 0.000 0.448 98 T N 7.184 121.724 114.554 -0.024 0.000 2.767 98 T HA 0.581 4.931 4.350 0.001 0.000 0.284 98 T C -0.066 174.612 174.700 -0.037 0.000 0.973 98 T CA -0.532 61.554 62.100 -0.024 0.000 0.996 98 T CB 1.098 69.951 68.868 -0.025 0.000 0.927 98 T HN 0.373 nan 8.240 nan 0.000 0.456 99 M N 2.628 122.210 119.600 -0.029 0.000 2.598 99 M HA 0.636 5.117 4.480 0.001 0.000 0.317 99 M C 0.180 176.458 176.300 -0.037 0.000 1.201 99 M CA -0.797 54.478 55.300 -0.042 0.000 0.971 99 M CB 2.210 34.786 32.600 -0.040 0.000 1.657 99 M HN 0.776 nan 8.290 nan 0.000 0.470 100 T N -1.781 112.745 114.554 -0.047 0.000 2.889 100 T HA 0.734 5.084 4.350 0.001 0.000 0.315 100 T C -1.686 172.986 174.700 -0.046 0.000 1.291 100 T CA -0.824 61.251 62.100 -0.042 0.000 1.028 100 T CB 2.474 71.316 68.868 -0.043 0.000 1.235 100 T HN 0.754 nan 8.240 nan 0.000 0.491 101 D N -0.316 120.059 120.400 -0.040 0.000 2.663 101 D HA 0.386 5.026 4.640 0.001 0.000 0.233 101 D C -0.105 176.185 176.300 -0.017 0.000 1.240 101 D CA -0.703 53.273 54.000 -0.041 0.000 0.774 101 D CB 1.424 42.190 40.800 -0.056 0.000 1.443 101 D HN 0.423 nan 8.370 nan 0.000 0.441 102 F N 1.776 121.619 119.950 -0.177 0.000 2.234 102 F HA 0.283 4.811 4.527 0.001 0.000 0.299 102 F C 0.039 175.767 175.800 -0.120 0.000 1.087 102 F CA 0.897 58.799 58.000 -0.162 0.000 1.340 102 F CB 0.184 39.043 39.000 -0.235 0.000 1.031 102 F HN 0.259 nan 8.300 nan 0.000 0.500 103 L N 0.546 121.718 121.223 -0.086 0.000 2.325 103 L HA 0.180 4.521 4.340 0.001 0.000 0.279 103 L C 1.360 178.183 176.870 -0.079 0.000 1.054 103 L CA -0.410 54.368 54.840 -0.103 0.000 0.804 103 L CB 1.580 43.637 42.059 -0.004 0.000 1.200 103 L HN -0.056 nan 8.230 nan 0.000 0.436 104 E N 1.856 122.012 120.200 -0.073 0.000 2.015 104 E HA -0.180 4.171 4.350 0.001 0.000 0.191 104 E C 1.729 178.342 176.600 0.022 0.000 0.991 104 E CA 1.921 58.302 56.400 -0.033 0.000 0.802 104 E CB -0.091 29.590 29.700 -0.032 0.000 0.759 104 E HN 0.520 nan 8.360 nan 0.000 0.447 105 V N -0.205 119.742 119.914 0.055 0.000 2.370 105 V HA -0.364 3.757 4.120 0.001 0.000 0.252 105 V C 1.757 177.923 176.094 0.119 0.000 1.068 105 V CA 2.483 64.842 62.300 0.099 0.000 1.061 105 V CB -1.140 30.768 31.823 0.142 0.000 0.656 105 V HN 0.248 nan 8.190 nan 0.000 0.455 106 N N 0.216 118.982 118.700 0.110 0.000 2.135 106 N HA -0.047 4.693 4.740 0.001 0.000 0.186 106 N C 2.079 177.634 175.510 0.075 0.000 1.027 106 N CA 1.144 54.260 53.050 0.109 0.000 0.849 106 N CB -0.233 38.294 38.487 0.067 0.000 1.002 106 N HN 0.432 nan 8.380 nan 0.000 0.425 107 R N 1.054 121.577 120.500 0.039 0.000 2.139 107 R HA -0.176 4.165 4.340 0.001 0.000 0.243 107 R C 1.999 178.335 176.300 0.059 0.000 1.145 107 R CA 1.301 57.421 56.100 0.034 0.000 0.976 107 R CB -0.157 30.146 30.300 0.006 0.000 0.866 107 R HN 0.446 nan 8.270 nan 0.000 0.449 108 Q N -0.332 119.509 119.800 0.068 0.000 2.137 108 Q HA -0.162 4.179 4.340 0.001 0.000 0.198 108 Q C 1.871 177.939 176.000 0.114 0.000 0.960 108 Q CA 1.094 56.946 55.803 0.081 0.000 0.847 108 Q CB 0.125 28.906 28.738 0.073 0.000 0.915 108 Q HN 0.203 nan 8.270 nan 0.000 0.448 109 E N 0.845 121.123 120.200 0.131 0.000 2.106 109 E HA -0.126 4.225 4.350 0.001 0.000 0.192 109 E C 1.721 178.446 176.600 0.208 0.000 0.984 109 E CA 0.791 57.293 56.400 0.169 0.000 0.806 109 E CB -0.071 29.731 29.700 0.170 0.000 0.750 109 E HN 0.264 nan 8.360 nan 0.000 0.458 110 L N -0.430 120.895 121.223 0.170 0.000 2.056 110 L HA -0.054 4.287 4.340 0.001 0.000 0.207 110 L C 2.486 179.492 176.870 0.227 0.000 1.078 110 L CA 1.131 56.085 54.840 0.191 0.000 0.749 110 L CB -1.008 41.115 42.059 0.106 0.000 0.901 110 L HN 0.341 nan 8.230 nan 0.000 0.433 111 G N -0.085 108.809 108.800 0.157 0.000 2.599 111 G HA2 -0.333 3.628 3.960 0.001 0.000 0.219 111 G HA3 -0.333 3.628 3.960 0.001 0.000 0.219 111 G C 1.708 176.703 174.900 0.159 0.000 1.193 111 G CA 0.863 46.042 45.100 0.133 0.000 0.778 111 G HN 0.245 nan 8.290 nan 0.000 0.589 112 R N -1.126 119.481 120.500 0.178 0.000 2.133 112 R HA -0.184 4.156 4.340 0.001 0.000 0.247 112 R C 2.303 178.750 176.300 0.244 0.000 1.151 112 R CA 1.800 58.012 56.100 0.187 0.000 0.971 112 R CB -0.384 30.033 30.300 0.195 0.000 0.866 112 R HN 0.629 nan 8.270 nan 0.000 0.447 113 W N 0.505 121.895 121.300 0.151 0.000 2.523 113 W HA 0.025 4.686 4.660 0.001 0.000 0.278 113 W C 1.539 178.137 176.519 0.131 0.000 1.236 113 W CA 0.496 57.952 57.345 0.184 0.000 1.306 113 W CB -0.068 29.566 29.460 0.291 0.000 1.101 113 W HN -0.055 nan 8.180 nan 0.000 0.577 114 L N 0.509 121.892 121.223 0.265 0.000 2.131 114 L HA -0.183 4.157 4.340 0.001 0.000 0.210 114 L C 1.871 178.687 176.870 -0.090 0.000 1.092 114 L CA 1.036 55.914 54.840 0.064 0.000 0.759 114 L CB -0.566 41.589 42.059 0.161 0.000 0.903 114 L HN -0.007 nan 8.230 nan 0.000 0.435 115 Q N -0.109 119.671 119.800 -0.033 0.000 2.220 115 Q HA 0.055 4.396 4.340 0.001 0.000 0.205 115 Q C -0.018 175.940 176.000 -0.070 0.000 0.865 115 Q CA -0.004 55.773 55.803 -0.044 0.000 0.960 115 Q CB 0.580 29.321 28.738 0.003 0.000 1.097 115 Q HN 0.417 nan 8.270 nan 0.000 0.493 116 E N 0.546 120.663 120.200 -0.138 0.000 2.604 116 E HA -0.239 4.112 4.350 0.001 0.000 0.255 116 E C -0.494 176.089 176.600 -0.028 0.000 1.164 116 E CA 0.587 56.913 56.400 -0.123 0.000 0.737 116 E CB -0.931 28.689 29.700 -0.134 0.000 1.317 116 E HN 0.504 nan 8.360 nan 0.000 0.417 117 E N 0.348 120.555 120.200 0.012 0.000 2.435 117 E HA 0.120 4.470 4.350 0.001 0.000 0.254 117 E C -2.160 174.472 176.600 0.053 0.000 1.289 117 E CA -1.346 55.076 56.400 0.036 0.000 0.983 117 E CB 0.194 29.927 29.700 0.054 0.000 1.010 117 E HN -0.022 nan 8.360 nan 0.000 0.509 118 P HA 0.123 nan 4.420 nan 0.000 0.280 118 P C 0.041 177.385 177.300 0.073 0.000 1.244 118 P CA 0.306 63.438 63.100 0.054 0.000 0.784 118 P CB 0.814 32.539 31.700 0.042 0.000 0.913 119 G N 1.676 110.521 108.800 0.075 0.000 2.143 119 G HA2 -0.135 3.826 3.960 0.001 0.000 0.249 119 G HA3 -0.135 3.826 3.960 0.001 0.000 0.249 119 G C 0.485 175.467 174.900 0.136 0.000 0.981 119 G CA -0.038 45.115 45.100 0.088 0.000 0.665 119 G HN 0.835 nan 8.290 nan 0.000 0.528 120 A N -0.540 122.381 122.820 0.168 0.000 2.429 120 A HA 0.605 4.925 4.320 0.001 0.000 0.242 120 A C 0.343 178.102 177.584 0.291 0.000 1.088 120 A CA 0.166 52.371 52.037 0.280 0.000 0.784 120 A CB 0.304 19.504 19.000 0.333 0.000 1.038 120 A HN 1.311 nan 8.150 nan 0.000 0.501 121 F N 0.681 120.747 119.950 0.192 0.000 2.444 121 F HA 0.316 4.843 4.527 0.001 0.000 0.331 121 F C 0.647 176.435 175.800 -0.020 0.000 1.167 121 F CA -0.156 57.828 58.000 -0.028 0.000 1.262 121 F CB 0.575 39.447 39.000 -0.214 0.000 1.196 121 F HN 0.599 nan 8.300 nan 0.000 0.583 122 N N 4.183 122.233 118.700 -1.083 0.000 2.589 122 N HA 0.108 4.849 4.740 0.001 0.000 0.232 122 N C -0.614 174.488 175.510 -0.680 0.000 1.015 122 N CA -0.394 52.292 53.050 -0.607 0.000 0.931 122 N CB 0.016 38.223 38.487 -0.466 0.000 1.150 122 N HN 0.633 nan 8.380 nan 0.000 0.512 123 W N 1.842 123.146 121.300 0.006 0.000 3.256 123 W HA 0.065 4.726 4.660 0.001 0.000 0.269 123 W C 2.171 178.738 176.519 0.079 0.000 1.310 123 W CA -0.062 57.341 57.345 0.098 0.000 1.673 123 W CB 0.086 29.508 29.460 -0.064 0.000 1.115 123 W HN 0.627 nan 8.180 nan 0.000 0.686 124 S N 0.410 116.134 115.700 0.040 0.000 2.374 124 S HA -0.362 4.109 4.470 0.001 0.000 0.227 124 S C 1.828 176.203 174.600 -0.375 0.000 1.037 124 S CA 1.587 59.560 58.200 -0.378 0.000 1.024 124 S CB -0.682 62.041 63.200 -0.795 0.000 0.861 124 S HN 0.399 nan 8.310 nan 0.000 0.456 125 M N 0.031 119.495 119.600 -0.226 0.000 2.082 125 M HA -0.141 4.340 4.480 0.001 0.000 0.258 125 M C 1.913 178.141 176.300 -0.119 0.000 1.069 125 M CA 1.946 57.121 55.300 -0.207 0.000 1.102 125 M CB -0.330 32.106 32.600 -0.273 0.000 1.336 125 M HN 0.426 nan 8.290 nan 0.000 0.404 126 Y N -0.360 119.989 120.300 0.082 0.000 2.163 126 Y HA -0.212 4.339 4.550 0.001 0.000 0.288 126 Y C 2.701 178.700 175.900 0.165 0.000 1.136 126 Y CA 1.847 60.050 58.100 0.171 0.000 1.147 126 Y CB -0.904 37.758 38.460 0.338 0.000 0.987 126 Y HN 0.310 nan 8.280 nan 0.000 0.509 127 S N 0.095 115.970 115.700 0.292 0.000 2.365 127 S HA -0.323 4.147 4.470 0.001 0.000 0.225 127 S C 1.857 176.594 174.600 0.230 0.000 1.039 127 S CA 1.711 60.074 58.200 0.271 0.000 1.033 127 S CB -0.668 62.745 63.200 0.356 0.000 0.887 127 S HN 0.510 nan 8.310 nan 0.000 0.447 128 Q N 0.557 120.411 119.800 0.090 0.000 2.029 128 Q HA -0.195 4.146 4.340 0.001 0.000 0.209 128 Q C 2.201 178.272 176.000 0.119 0.000 0.999 128 Q CA 1.871 57.730 55.803 0.094 0.000 0.857 128 Q CB -0.374 28.335 28.738 -0.048 0.000 0.926 128 Q HN 0.666 nan 8.270 nan 0.000 0.415 129 H N -0.765 118.310 119.070 0.008 0.000 2.423 129 H HA -0.036 4.520 4.556 0.001 0.000 0.297 129 H C 2.045 177.401 175.328 0.047 0.000 1.075 129 H CA 0.845 56.898 56.048 0.009 0.000 1.342 129 H CB 0.141 29.879 29.762 -0.040 0.000 1.395 129 H HN 0.350 nan 8.280 nan 0.000 0.530 130 A N 0.578 123.513 122.820 0.191 0.000 1.883 130 A HA -0.185 4.135 4.320 0.001 0.000 0.217 130 A C 2.765 180.404 177.584 0.092 0.000 1.186 130 A CA 1.525 53.643 52.037 0.135 0.000 0.624 130 A CB -1.116 17.968 19.000 0.140 0.000 0.822 130 A HN 0.490 nan 8.150 nan 0.000 0.444 131 C N -1.405 117.960 119.300 0.110 0.000 2.413 131 C HA -0.094 4.367 4.460 0.001 0.000 0.276 131 C C 2.531 177.543 174.990 0.037 0.000 1.236 131 C CA 1.114 60.184 59.018 0.086 0.000 1.735 131 C CB -1.510 26.312 27.740 0.136 0.000 2.031 131 C HN 0.601 nan 8.230 nan 0.000 0.474 132 L N 0.551 121.772 121.223 -0.003 0.000 2.012 132 L HA -0.117 4.224 4.340 0.001 0.000 0.210 132 L C 2.233 179.080 176.870 -0.038 0.000 1.073 132 L CA 1.833 56.634 54.840 -0.066 0.000 0.748 132 L CB -0.696 41.228 42.059 -0.224 0.000 0.891 132 L HN 0.320 nan 8.230 nan 0.000 0.431 133 I N -1.056 119.506 120.570 -0.014 0.000 2.252 133 I HA -0.273 3.898 4.170 0.001 0.000 0.245 133 I C 2.234 178.354 176.117 0.006 0.000 1.102 133 I CA 1.147 62.449 61.300 0.002 0.000 1.385 133 I CB -0.282 37.732 38.000 0.023 0.000 1.064 133 I HN 0.292 nan 8.210 nan 0.000 0.414 134 E N 0.733 120.944 120.200 0.018 0.000 2.268 134 E HA -0.073 4.278 4.350 0.001 0.000 0.195 134 E C 1.285 177.893 176.600 0.014 0.000 0.995 134 E CA 0.577 56.990 56.400 0.021 0.000 0.836 134 E CB -0.164 29.555 29.700 0.031 0.000 0.763 134 E HN 0.573 nan 8.360 nan 0.000 0.491 135 G N 1.908 110.713 108.800 0.008 0.000 2.393 135 G HA2 -0.331 3.629 3.960 0.001 0.000 0.299 135 G HA3 -0.331 3.629 3.960 0.001 0.000 0.299 135 G C 0.290 175.193 174.900 0.005 0.000 0.990 135 G CA 0.852 45.954 45.100 0.004 0.000 1.118 135 G HN 0.260 nan 8.290 nan 0.000 0.513 136 K N -0.486 119.918 120.400 0.007 0.000 2.478 136 K HA 0.424 4.744 4.320 0.001 0.000 0.205 136 K C 1.758 178.357 176.600 -0.000 0.000 1.033 136 K CA 0.037 56.324 56.287 0.001 0.000 1.091 136 K CB 0.722 33.220 32.500 -0.003 0.000 0.844 136 K HN 1.176 nan 8.250 nan 0.000 0.507 137 G N 2.348 111.151 108.800 0.004 0.000 2.180 137 G HA2 -0.360 3.600 3.960 0.001 0.000 0.263 137 G HA3 -0.360 3.600 3.960 0.001 0.000 0.263 137 G C -0.079 174.823 174.900 0.004 0.000 0.989 137 G CA 0.624 45.726 45.100 0.004 0.000 0.692 137 G HN 0.508 nan 8.290 nan 0.000 0.526 138 E N 0.299 120.506 120.200 0.011 0.000 2.384 138 E HA 0.369 4.720 4.350 0.001 0.000 0.266 138 E C 1.417 178.033 176.600 0.027 0.000 1.012 138 E CA -0.260 56.147 56.400 0.012 0.000 0.901 138 E CB 0.185 29.897 29.700 0.020 0.000 0.967 138 E HN 0.685 nan 8.360 nan 0.000 0.435 139 C N 5.302 124.596 119.300 -0.010 0.000 2.534 139 C HA 0.334 4.795 4.460 0.001 0.000 0.385 139 C C 1.755 176.749 174.990 0.007 0.000 1.264 139 C CA -0.732 58.261 59.018 -0.041 0.000 2.342 139 C CB -0.255 27.385 27.740 -0.166 0.000 2.564 139 C HN 1.068 nan 8.230 nan 0.000 0.603 140 W N 1.226 122.554 121.300 0.047 0.000 2.425 140 W HA -0.027 4.634 4.660 0.001 0.000 0.277 140 W C 1.382 177.952 176.519 0.085 0.000 1.231 140 W CA 1.052 58.444 57.345 0.078 0.000 1.248 140 W CB -1.053 28.469 29.460 0.103 0.000 1.117 140 W HN 0.759 nan 8.180 nan 0.000 0.568 141 Q N 1.369 120.893 119.800 -0.461 0.000 2.119 141 Q HA -0.158 4.183 4.340 0.001 0.000 0.201 141 Q C 1.696 177.641 176.000 -0.092 0.000 0.972 141 Q CA 2.213 57.818 55.803 -0.329 0.000 0.847 141 Q CB -0.571 27.815 28.738 -0.588 0.000 0.903 141 Q HN 0.115 nan 8.270 nan 0.000 0.433 142 D N 0.103 120.446 120.400 -0.094 0.000 2.144 142 D HA -0.155 4.486 4.640 0.001 0.000 0.199 142 D C 1.659 177.976 176.300 0.027 0.000 0.984 142 D CA 1.098 55.075 54.000 -0.038 0.000 0.834 142 D CB -0.039 40.734 40.800 -0.044 0.000 0.955 142 D HN 0.035 nan 8.370 nan 0.000 0.465 143 K N 1.275 121.728 120.400 0.089 0.000 1.984 143 K HA -0.106 4.214 4.320 0.001 0.000 0.209 143 K C 1.826 178.529 176.600 0.172 0.000 1.046 143 K CA 1.371 57.737 56.287 0.131 0.000 0.934 143 K CB -0.261 32.355 32.500 0.193 0.000 0.717 143 K HN 0.096 nan 8.250 nan 0.000 0.438 144 E N 0.099 120.459 120.200 0.267 0.000 2.070 144 E HA -0.256 4.095 4.350 0.001 0.000 0.197 144 E C 2.269 178.946 176.600 0.129 0.000 1.004 144 E CA 1.255 57.841 56.400 0.310 0.000 0.805 144 E CB -0.221 29.728 29.700 0.415 0.000 0.744 144 E HN 0.268 nan 8.360 nan 0.000 0.451 145 R N 1.015 121.550 120.500 0.059 0.000 2.103 145 R HA -0.232 4.108 4.340 0.001 0.000 0.242 145 R C 2.396 178.703 176.300 0.010 0.000 1.142 145 R CA 1.866 57.964 56.100 -0.004 0.000 0.960 145 R CB -0.105 30.179 30.300 -0.026 0.000 0.858 145 R HN 0.223 nan 8.270 nan 0.000 0.439 146 Q N 0.107 119.926 119.800 0.032 0.000 2.123 146 Q HA -0.154 4.186 4.340 0.001 0.000 0.199 146 Q C 2.126 178.153 176.000 0.045 0.000 0.966 146 Q CA 1.114 56.931 55.803 0.024 0.000 0.845 146 Q CB 0.001 28.746 28.738 0.011 0.000 0.907 146 Q HN 0.283 nan 8.270 nan 0.000 0.439 147 L N 1.028 122.305 121.223 0.091 0.000 1.948 147 L HA -0.206 4.134 4.340 0.001 0.000 0.212 147 L C 2.290 179.231 176.870 0.118 0.000 1.074 147 L CA 1.871 56.786 54.840 0.126 0.000 0.753 147 L CB -0.491 41.711 42.059 0.240 0.000 0.888 147 L HN 0.109 nan 8.230 nan 0.000 0.432 148 R N -0.384 120.181 120.500 0.110 0.000 2.140 148 R HA -0.256 4.084 4.340 0.001 0.000 0.250 148 R C 2.174 178.487 176.300 0.021 0.000 1.150 148 R CA 1.612 57.732 56.100 0.033 0.000 0.966 148 R CB -0.952 29.282 30.300 -0.110 0.000 0.869 148 R HN 0.607 nan 8.270 nan 0.000 0.445 149 A N 1.066 123.893 122.820 0.013 0.000 1.898 149 A HA -0.139 4.182 4.320 0.001 0.000 0.216 149 A C 2.016 179.612 177.584 0.019 0.000 1.181 149 A CA 1.203 53.244 52.037 0.007 0.000 0.620 149 A CB -0.251 18.749 19.000 -0.000 0.000 0.819 149 A HN 0.244 nan 8.150 nan 0.000 0.442 150 R N -0.829 119.690 120.500 0.032 0.000 2.246 150 R HA 0.128 4.468 4.340 0.001 0.000 0.199 150 R C -0.292 176.033 176.300 0.042 0.000 0.984 150 R CA 0.088 56.211 56.100 0.038 0.000 1.015 150 R CB 0.058 30.384 30.300 0.044 0.000 0.930 150 R HN 0.279 nan 8.270 nan 0.000 0.475 151 V N 3.254 123.197 119.914 0.047 0.000 2.370 151 V HA 0.005 4.126 4.120 0.001 0.000 0.257 151 V C 0.861 176.976 176.094 0.035 0.000 1.064 151 V CA 0.300 62.626 62.300 0.044 0.000 0.975 151 V CB 0.906 32.770 31.823 0.069 0.000 1.067 151 V HN 0.130 nan 8.190 nan 0.000 0.485 152 K N 4.546 124.962 120.400 0.026 0.000 2.076 152 K HA 0.070 4.390 4.320 0.001 0.000 0.204 152 K C 0.845 177.455 176.600 0.017 0.000 1.051 152 K CA 0.952 57.251 56.287 0.020 0.000 0.949 152 K CB 0.099 32.609 32.500 0.018 0.000 0.726 152 K HN 0.761 nan 8.250 nan 0.000 0.443 153 R N -0.634 119.875 120.500 0.015 0.000 2.604 153 R HA 0.449 4.790 4.340 0.001 0.000 0.270 153 R C -1.368 174.936 176.300 0.007 0.000 1.052 153 R CA -0.647 55.459 56.100 0.010 0.000 0.902 153 R CB 1.349 31.652 30.300 0.004 0.000 1.233 153 R HN -0.254 nan 8.270 nan 0.000 0.455 154 V N 4.395 124.315 119.914 0.009 0.000 2.328 154 V HA 0.411 4.531 4.120 0.001 0.000 0.278 154 V C -0.095 175.994 176.094 -0.007 0.000 1.021 154 V CA -0.621 61.681 62.300 0.004 0.000 0.838 154 V CB 1.139 32.972 31.823 0.017 0.000 0.999 154 V HN 0.546 nan 8.190 nan 0.000 0.447 155 L N 7.253 128.466 121.223 -0.017 0.000 2.342 155 L HA 0.617 4.957 4.340 0.001 0.000 0.271 155 L C -2.342 174.508 176.870 -0.034 0.000 1.008 155 L CA -2.070 52.756 54.840 -0.024 0.000 0.818 155 L CB 2.670 44.715 42.059 -0.023 0.000 1.296 155 L HN 0.362 nan 8.230 nan 0.000 0.427 156 P HA 0.252 nan 4.420 nan 0.000 0.271 156 P C -0.962 176.312 177.300 -0.043 0.000 1.218 156 P CA -0.010 63.051 63.100 -0.065 0.000 0.780 156 P CB 2.040 33.686 31.700 -0.089 0.000 0.901 157 I N 1.055 121.613 120.570 -0.021 0.000 2.775 157 I HA 0.334 4.505 4.170 0.001 0.000 0.295 157 I C -1.880 174.300 176.117 0.104 0.000 1.287 157 I CA -0.672 60.634 61.300 0.011 0.000 1.029 157 I CB 2.679 40.670 38.000 -0.014 0.000 1.282 157 I HN 0.191 nan 8.210 nan 0.000 0.426 158 D N 5.966 126.415 120.400 0.083 0.000 2.473 158 D HA 0.228 4.869 4.640 0.001 0.000 0.253 158 D C 0.664 176.929 176.300 -0.058 0.000 1.233 158 D CA -0.425 53.634 54.000 0.100 0.000 0.908 158 D CB 2.063 42.995 40.800 0.220 0.000 1.170 158 D HN 0.363 nan 8.370 nan 0.000 0.558 159 V N 2.107 121.910 119.914 -0.185 0.000 3.078 159 V HA -0.083 4.038 4.120 0.001 0.000 0.265 159 V C 1.413 177.446 176.094 -0.101 0.000 1.122 159 V CA 1.280 63.476 62.300 -0.172 0.000 1.141 159 V CB -1.170 30.523 31.823 -0.217 0.000 0.735 159 V HN 0.511 nan 8.190 nan 0.000 0.498 160 H N -0.434 118.639 119.070 0.006 0.000 2.502 160 H HA 0.120 4.677 4.556 0.001 0.000 0.283 160 H C 0.952 176.159 175.328 -0.201 0.000 1.015 160 H CA 0.505 56.570 56.048 0.028 0.000 1.298 160 H CB 0.091 29.856 29.762 0.005 0.000 1.411 160 H HN 0.420 nan 8.280 nan 0.000 0.556 161 Q N 0.907 120.625 119.800 -0.136 0.000 2.364 161 Q HA 0.020 4.361 4.340 0.001 0.000 0.267 161 Q C -1.722 173.919 176.000 -0.598 0.000 0.999 161 Q CA -1.857 53.791 55.803 -0.258 0.000 0.886 161 Q CB 0.535 29.206 28.738 -0.111 0.000 1.243 161 Q HN 0.231 nan 8.270 nan 0.000 0.415 162 P HA -0.051 nan 4.420 nan 0.000 0.225 162 P C -0.348 176.863 177.300 -0.149 0.000 1.156 162 P CA 1.055 63.917 63.100 -0.396 0.000 0.787 162 P CB 0.525 32.139 31.700 -0.145 0.000 0.802 163 Q N -0.550 119.176 119.800 -0.123 0.000 2.607 163 Q HA 0.211 4.551 4.340 0.001 0.000 0.247 163 Q C -2.056 173.903 176.000 -0.068 0.000 1.033 163 Q CA -1.744 54.020 55.803 -0.066 0.000 0.769 163 Q CB 1.174 29.887 28.738 -0.042 0.000 1.169 163 Q HN 0.115 nan 8.270 nan 0.000 0.508 164 P HA -0.116 nan 4.420 nan 0.000 0.226 164 P C 0.650 177.929 177.300 -0.036 0.000 1.153 164 P CA 0.941 64.004 63.100 -0.062 0.000 0.777 164 P CB 0.381 32.050 31.700 -0.050 0.000 0.794 165 L N -2.794 118.410 121.223 -0.032 0.000 2.477 165 L HA 0.288 4.629 4.340 0.001 0.000 0.220 165 L C 1.262 178.118 176.870 -0.024 0.000 1.106 165 L CA 0.416 55.241 54.840 -0.026 0.000 0.851 165 L CB -0.509 41.536 42.059 -0.023 0.000 0.994 165 L HN 0.122 nan 8.230 nan 0.000 0.462 166 G N -0.824 107.960 108.800 -0.026 0.000 2.447 166 G HA2 -0.087 3.874 3.960 0.001 0.000 0.220 166 G HA3 -0.087 3.874 3.960 0.001 0.000 0.220 166 G C 0.166 175.053 174.900 -0.021 0.000 1.261 166 G CA -0.190 44.897 45.100 -0.023 0.000 1.000 166 G HN 0.093 nan 8.290 nan 0.000 0.515 167 A N -0.618 122.192 122.820 -0.017 0.000 1.908 167 A HA 0.628 4.949 4.320 0.001 0.000 0.217 167 A C 2.064 179.641 177.584 -0.012 0.000 1.378 167 A CA 1.926 53.955 52.037 -0.014 0.000 0.613 167 A CB -0.695 18.297 19.000 -0.012 0.000 1.053 167 A HN 2.362 nan 8.150 nan 0.000 0.484 168 G N 1.467 110.261 108.800 -0.011 0.000 3.343 168 G HA2 0.431 4.391 3.960 0.001 0.000 0.279 168 G HA3 0.431 4.391 3.960 0.001 0.000 0.279 168 G C 0.161 175.055 174.900 -0.010 0.000 0.919 168 G CA 0.493 45.587 45.100 -0.009 0.000 1.812 168 G HN 0.656 nan 8.290 nan 0.000 0.584 169 S N 1.568 117.262 115.700 -0.011 0.000 2.562 169 S HA 0.426 4.896 4.470 0.001 0.000 0.275 169 S C -1.364 173.231 174.600 -0.008 0.000 1.281 169 S CA -1.181 57.012 58.200 -0.011 0.000 1.045 169 S CB 2.064 65.256 63.200 -0.014 0.000 0.962 169 S HN 0.116 nan 8.310 nan 0.000 0.503 170 P HA 0.165 nan 4.420 nan 0.000 0.234 170 P C 0.030 177.328 177.300 -0.003 0.000 1.167 170 P CA 0.456 63.553 63.100 -0.004 0.000 0.763 170 P CB -0.225 31.473 31.700 -0.004 0.000 0.835 171 A N 1.434 124.250 122.820 -0.006 0.000 2.347 171 A HA 0.400 4.720 4.320 0.001 0.000 0.287 171 A C -2.239 175.343 177.584 -0.004 0.000 1.199 171 A CA -1.452 50.581 52.037 -0.007 0.000 0.851 171 A CB -0.522 18.471 19.000 -0.013 0.000 1.118 171 A HN 0.011 nan 8.150 nan 0.000 0.525 172 P HA 0.210 nan 4.420 nan 0.000 0.260 172 P C -0.839 176.464 177.300 0.004 0.000 1.207 172 P CA 0.612 63.715 63.100 0.006 0.000 0.780 172 P CB 0.141 31.849 31.700 0.014 0.000 0.789 173 L N 5.933 127.158 121.223 0.002 0.000 2.334 173 L HA 0.618 4.958 4.340 0.001 0.000 0.273 173 L C -1.629 175.244 176.870 0.004 0.000 1.013 173 L CA -1.944 52.896 54.840 0.001 0.000 0.816 173 L CB 1.347 43.403 42.059 -0.004 0.000 1.278 173 L HN 0.286 nan 8.230 nan 0.000 0.431 174 P HA 0.415 nan 4.420 nan 0.000 0.288 174 P C -0.870 176.434 177.300 0.007 0.000 1.267 174 P CA -0.528 62.574 63.100 0.002 0.000 0.815 174 P CB 1.523 33.222 31.700 -0.001 0.000 0.989 175 A N 1.980 124.798 122.820 -0.004 0.000 2.520 175 A HA 0.030 4.351 4.320 0.001 0.000 0.235 175 A C 1.023 178.609 177.584 0.003 0.000 1.065 175 A CA 0.058 52.087 52.037 -0.014 0.000 0.764 175 A CB -0.187 18.787 19.000 -0.044 0.000 1.002 175 A HN 0.603 nan 8.150 nan 0.000 0.502 176 D N 0.271 120.679 120.400 0.014 0.000 2.347 176 D HA 0.309 4.950 4.640 0.001 0.000 0.215 176 D C 0.525 176.860 176.300 0.058 0.000 0.976 176 D CA 1.723 55.775 54.000 0.086 0.000 0.884 176 D CB 0.189 41.121 40.800 0.222 0.000 0.915 176 D HN 0.783 nan 8.370 nan 0.000 0.526 177 A N -0.074 122.688 122.820 -0.096 0.000 2.590 177 A HA 0.569 4.889 4.320 0.001 0.000 0.294 177 A C -1.762 175.738 177.584 -0.140 0.000 1.046 177 A CA -0.664 51.314 52.037 -0.099 0.000 0.684 177 A CB 0.777 19.665 19.000 -0.187 0.000 1.279 177 A HN 0.029 nan 8.150 nan 0.000 0.415 178 L N 1.145 122.336 121.223 -0.055 0.000 2.365 178 L HA 0.744 5.085 4.340 0.001 0.000 0.273 178 L C -0.887 175.948 176.870 -0.059 0.000 1.000 178 L CA -1.119 53.684 54.840 -0.060 0.000 0.819 178 L CB 1.976 44.024 42.059 -0.019 0.000 1.284 178 L HN 0.488 nan 8.230 nan 0.000 0.418 179 V N 1.499 121.370 119.914 -0.072 0.000 2.604 179 V HA 0.613 4.733 4.120 0.001 0.000 0.305 179 V C -0.383 175.659 176.094 -0.086 0.000 1.043 179 V CA -0.388 61.873 62.300 -0.064 0.000 0.888 179 V CB 1.991 33.787 31.823 -0.044 0.000 0.995 179 V HN 0.784 nan 8.190 nan 0.000 0.429 180 S N 2.958 118.602 115.700 -0.093 0.000 2.603 180 S HA 0.801 5.271 4.470 0.001 0.000 0.274 180 S C -0.877 173.653 174.600 -0.117 0.000 1.168 180 S CA -0.000 58.143 58.200 -0.095 0.000 0.963 180 S CB 1.398 64.549 63.200 -0.082 0.000 1.078 180 S HN 1.250 nan 8.310 nan 0.000 0.477 181 A N 3.155 125.916 122.820 -0.098 0.000 2.319 181 A HA 0.791 5.111 4.320 0.001 0.000 0.310 181 A C -0.123 177.483 177.584 0.037 0.000 1.152 181 A CA -0.575 51.371 52.037 -0.152 0.000 0.783 181 A CB -0.271 18.701 19.000 -0.047 0.000 1.184 181 A HN 1.447 nan 8.150 nan 0.000 0.474 182 F N 0.301 120.277 119.950 0.044 0.000 3.093 182 F HA -0.311 4.217 4.527 0.001 0.000 0.287 182 F C 1.432 177.284 175.800 0.088 0.000 0.882 182 F CA 0.819 58.865 58.000 0.076 0.000 1.063 182 F CB -1.777 37.288 39.000 0.107 0.000 1.097 182 F HN 0.718 nan 8.300 nan 0.000 0.604 183 C N -0.174 119.230 119.300 0.173 0.000 3.162 183 C HA 0.209 4.670 4.460 0.001 0.000 0.253 183 C C 2.600 177.665 174.990 0.126 0.000 1.906 183 C CA 0.802 59.879 59.018 0.098 0.000 1.580 183 C CB -1.077 26.663 27.740 -0.000 0.000 1.529 183 C HN 0.455 nan 8.230 nan 0.000 0.769 184 L N 2.355 123.639 121.223 0.101 0.000 2.017 184 L HA -0.235 4.106 4.340 0.001 0.000 0.234 184 L C 2.759 179.880 176.870 0.419 0.000 1.097 184 L CA 2.778 57.693 54.840 0.125 0.000 0.816 184 L CB -1.422 40.587 42.059 -0.082 0.000 0.914 184 L HN 0.656 nan 8.230 nan 0.000 0.444 185 E N 0.831 121.420 120.200 0.648 0.000 2.401 185 E HA -0.181 4.170 4.350 0.001 0.000 0.199 185 E C 1.591 178.394 176.600 0.339 0.000 1.023 185 E CA 1.390 58.072 56.400 0.470 0.000 0.859 185 E CB -0.018 29.812 29.700 0.216 0.000 0.780 185 E HN 0.528 nan 8.360 nan 0.000 0.523 186 A N 1.021 124.049 122.820 0.347 0.000 2.348 186 A HA 0.222 4.542 4.320 0.001 0.000 0.224 186 A C 1.849 179.656 177.584 0.372 0.000 1.227 186 A CA 0.383 52.661 52.037 0.401 0.000 0.885 186 A CB 0.267 19.569 19.000 0.503 0.000 0.933 186 A HN 0.222 nan 8.150 nan 0.000 0.506 187 V N -3.843 116.213 119.914 0.236 0.000 3.528 187 V HA 0.355 4.475 4.120 0.001 0.000 0.294 187 V C 0.253 176.523 176.094 0.293 0.000 1.404 187 V CA 0.077 62.476 62.300 0.165 0.000 1.065 187 V CB -0.051 31.690 31.823 -0.137 0.000 0.904 187 V HN 0.137 nan 8.190 nan 0.000 0.435 188 S N 3.013 118.892 115.700 0.298 0.000 2.478 188 S HA 0.541 5.011 4.470 0.001 0.000 0.312 188 S C -1.720 173.002 174.600 0.204 0.000 1.094 188 S CA -0.729 57.653 58.200 0.302 0.000 1.081 188 S CB 2.087 65.500 63.200 0.354 0.000 1.007 188 S HN 0.322 nan 8.310 nan 0.000 0.475 189 P HA -0.009 nan 4.420 nan 0.000 0.226 189 P C -0.254 177.096 177.300 0.083 0.000 1.153 189 P CA 0.997 64.151 63.100 0.090 0.000 0.777 189 P CB -0.171 31.556 31.700 0.045 0.000 0.794 190 D N -3.626 116.835 120.400 0.101 0.000 2.713 190 D HA 0.072 4.713 4.640 0.001 0.000 0.306 190 D C 0.821 177.185 176.300 0.106 0.000 1.299 190 D CA -0.868 53.179 54.000 0.079 0.000 0.823 190 D CB 0.025 40.858 40.800 0.054 0.000 1.353 190 D HN -0.294 nan 8.370 nan 0.000 0.447 191 L N -0.064 121.198 121.223 0.066 0.000 2.012 191 L HA -0.173 4.167 4.340 0.001 0.000 0.210 191 L C 2.293 179.254 176.870 0.151 0.000 1.073 191 L CA 2.385 57.271 54.840 0.077 0.000 0.748 191 L CB -0.655 41.418 42.059 0.022 0.000 0.891 191 L HN 0.725 nan 8.230 nan 0.000 0.431 192 A N -1.402 121.477 122.820 0.099 0.000 1.902 192 A HA -0.244 4.077 4.320 0.001 0.000 0.217 192 A C 2.472 180.113 177.584 0.095 0.000 1.181 192 A CA 1.973 54.060 52.037 0.082 0.000 0.623 192 A CB -0.771 18.258 19.000 0.049 0.000 0.818 192 A HN 0.493 nan 8.150 nan 0.000 0.443 193 S N -1.423 114.346 115.700 0.115 0.000 2.359 193 S HA -0.198 4.273 4.470 0.001 0.000 0.224 193 S C 1.754 176.458 174.600 0.173 0.000 1.035 193 S CA 1.750 60.030 58.200 0.133 0.000 1.018 193 S CB -0.546 62.733 63.200 0.132 0.000 0.876 193 S HN 0.611 nan 8.310 nan 0.000 0.448 194 F N 2.280 122.265 119.950 0.058 0.000 2.126 194 F HA -0.149 4.378 4.527 0.001 0.000 0.299 194 F C 2.425 178.228 175.800 0.005 0.000 1.096 194 F CA 2.284 60.312 58.000 0.045 0.000 1.255 194 F CB -0.752 38.273 39.000 0.042 0.000 0.997 194 F HN 0.303 nan 8.300 nan 0.000 0.479 195 Q N 0.591 120.454 119.800 0.105 0.000 2.167 195 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 195 Q C 2.240 178.152 176.000 -0.148 0.000 0.970 195 Q CA 1.644 57.434 55.803 -0.021 0.000 0.855 195 Q CB -0.272 28.503 28.738 0.061 0.000 0.911 195 Q HN 0.415 nan 8.270 nan 0.000 0.438 196 R N -0.422 119.991 120.500 -0.146 0.000 2.057 196 R HA 0.018 4.359 4.340 0.001 0.000 0.229 196 R C 2.342 178.294 176.300 -0.580 0.000 1.136 196 R CA 1.042 56.944 56.100 -0.330 0.000 0.952 196 R CB -0.624 29.545 30.300 -0.219 0.000 0.848 196 R HN 0.359 nan 8.270 nan 0.000 0.430 197 A N 1.547 124.190 122.820 -0.294 0.000 1.927 197 A HA -0.234 4.086 4.320 0.001 0.000 0.220 197 A C 2.089 179.532 177.584 -0.236 0.000 1.185 197 A CA 1.549 53.484 52.037 -0.170 0.000 0.639 197 A CB -0.637 18.277 19.000 -0.143 0.000 0.820 197 A HN 0.264 nan 8.150 nan 0.000 0.451 198 L N 0.042 121.065 121.223 -0.332 0.000 2.046 198 L HA -0.166 4.174 4.340 0.001 0.000 0.208 198 L C 1.764 178.561 176.870 -0.121 0.000 1.077 198 L CA 2.525 57.211 54.840 -0.255 0.000 0.747 198 L CB -0.741 41.129 42.059 -0.315 0.000 0.896 198 L HN 0.377 nan 8.230 nan 0.000 0.432 199 D N -1.051 119.244 120.400 -0.175 0.000 2.116 199 D HA -0.234 4.407 4.640 0.001 0.000 0.193 199 D C 1.962 178.230 176.300 -0.052 0.000 0.998 199 D CA 1.964 55.888 54.000 -0.126 0.000 0.836 199 D CB -0.308 40.377 40.800 -0.192 0.000 0.951 199 D HN 0.593 nan 8.370 nan 0.000 0.449 200 H N 0.757 119.804 119.070 -0.037 0.000 2.265 200 H HA -0.107 4.450 4.556 0.001 0.000 0.295 200 H C 2.487 177.793 175.328 -0.036 0.000 1.084 200 H CA 1.423 57.450 56.048 -0.035 0.000 1.261 200 H CB -0.220 29.518 29.762 -0.041 0.000 1.360 200 H HN 0.234 nan 8.280 nan 0.000 0.487 201 I N -0.751 119.867 120.570 0.081 0.000 2.286 201 I HA -0.189 3.982 4.170 0.001 0.000 0.248 201 I C 1.830 177.972 176.117 0.042 0.000 1.115 201 I CA 1.700 63.018 61.300 0.031 0.000 1.392 201 I CB -0.642 37.350 38.000 -0.014 0.000 1.065 201 I HN 0.086 nan 8.210 nan 0.000 0.418 202 T N 0.785 115.377 114.554 0.063 0.000 2.822 202 T HA -0.173 4.177 4.350 0.001 0.000 0.270 202 T C 1.803 176.507 174.700 0.007 0.000 1.064 202 T CA 2.091 64.238 62.100 0.079 0.000 1.131 202 T CB -0.622 68.286 68.868 0.066 0.000 0.858 202 T HN 0.494 nan 8.240 nan 0.000 0.483 203 T N 1.758 116.321 114.554 0.014 0.000 2.881 203 T HA 0.042 4.393 4.350 0.001 0.000 0.270 203 T C 1.670 176.369 174.700 -0.003 0.000 1.068 203 T CA 0.761 62.862 62.100 0.003 0.000 1.131 203 T CB -0.318 68.564 68.868 0.024 0.000 0.871 203 T HN 0.352 nan 8.240 nan 0.000 0.479 204 L N 0.255 121.480 121.223 0.004 0.000 2.478 204 L HA 0.210 4.550 4.340 0.001 0.000 0.223 204 L C 0.551 177.419 176.870 -0.004 0.000 1.140 204 L CA -0.001 54.837 54.840 -0.003 0.000 0.842 204 L CB -0.124 41.931 42.059 -0.006 0.000 0.953 204 L HN 0.188 nan 8.230 nan 0.000 0.452 205 L N 1.233 122.456 121.223 0.001 0.000 2.255 205 L HA 0.271 4.611 4.340 0.001 0.000 0.289 205 L C 0.649 177.508 176.870 -0.017 0.000 1.046 205 L CA -0.371 54.472 54.840 0.004 0.000 0.816 205 L CB 0.513 42.598 42.059 0.042 0.000 1.197 205 L HN 0.084 nan 8.230 nan 0.000 0.427 206 R N 6.007 126.503 120.500 -0.007 0.000 2.538 206 R HA -0.001 4.339 4.340 0.001 0.000 0.273 206 R C -2.253 174.029 176.300 -0.031 0.000 0.967 206 R CA -0.664 55.430 56.100 -0.010 0.000 1.101 206 R CB 0.012 30.320 30.300 0.015 0.000 0.908 206 R HN 0.482 nan 8.270 nan 0.000 0.411 207 P HA 0.065 nan 4.420 nan 0.000 0.267 207 P C 0.238 177.502 177.300 -0.060 0.000 1.205 207 P CA 1.065 64.120 63.100 -0.074 0.000 0.765 207 P CB 0.870 32.531 31.700 -0.066 0.000 0.828 208 G N 1.897 110.640 108.800 -0.094 0.000 2.217 208 G HA2 -0.163 3.797 3.960 0.001 0.000 0.246 208 G HA3 -0.163 3.797 3.960 0.001 0.000 0.246 208 G C 0.648 175.468 174.900 -0.132 0.000 0.990 208 G CA -0.148 44.898 45.100 -0.091 0.000 0.627 208 G HN 0.869 nan 8.290 nan 0.000 0.522 209 G N -0.814 107.932 108.800 -0.090 0.000 2.621 209 G HA2 0.538 4.498 3.960 0.001 0.000 0.271 209 G HA3 0.538 4.498 3.960 0.001 0.000 0.271 209 G C -0.481 174.337 174.900 -0.137 0.000 1.236 209 G CA -0.297 44.788 45.100 -0.025 0.000 0.958 209 G HN 0.441 nan 8.290 nan 0.000 0.512 210 H N -1.007 118.158 119.070 0.159 0.000 2.538 210 H HA 0.426 4.983 4.556 0.001 0.000 0.353 210 H C -1.090 174.322 175.328 0.141 0.000 1.109 210 H CA -0.461 55.714 56.048 0.211 0.000 1.192 210 H CB 2.331 32.246 29.762 0.255 0.000 1.555 210 H HN 0.312 nan 8.280 nan 0.000 0.518 211 L N 3.961 125.338 121.223 0.257 0.000 2.356 211 L HA 0.394 4.735 4.340 0.001 0.000 0.277 211 L C -1.467 175.404 176.870 0.003 0.000 0.996 211 L CA -0.475 54.401 54.840 0.060 0.000 0.822 211 L CB 1.023 43.017 42.059 -0.109 0.000 1.256 211 L HN 0.456 nan 8.230 nan 0.000 0.413 212 L N 6.319 127.502 121.223 -0.066 0.000 2.294 212 L HA 0.510 4.850 4.340 0.001 0.000 0.283 212 L C -1.036 175.736 176.870 -0.163 0.000 1.015 212 L CA -0.631 54.117 54.840 -0.153 0.000 0.831 212 L CB 1.610 43.611 42.059 -0.095 0.000 1.217 212 L HN 0.526 nan 8.230 nan 0.000 0.420 213 L N 5.179 126.252 121.223 -0.249 0.000 2.333 213 L HA 0.624 4.965 4.340 0.001 0.000 0.280 213 L C -0.740 176.009 176.870 -0.202 0.000 1.004 213 L CA 0.013 54.761 54.840 -0.154 0.000 0.820 213 L CB 1.690 43.717 42.059 -0.054 0.000 1.247 213 L HN 0.411 nan 8.230 nan 0.000 0.416 214 I N 4.360 124.754 120.570 -0.293 0.000 2.465 214 I HA 0.800 4.971 4.170 0.001 0.000 0.291 214 I C 0.222 175.734 176.117 -1.008 0.000 1.014 214 I CA -0.385 60.575 61.300 -0.566 0.000 1.093 214 I CB 1.958 39.759 38.000 -0.332 0.000 1.267 214 I HN 0.728 nan 8.210 nan 0.000 0.431 215 G N 3.488 111.280 108.800 -1.679 0.000 2.645 215 G HA2 0.738 4.699 3.960 0.001 0.000 0.292 215 G HA3 0.738 4.699 3.960 0.001 0.000 0.292 215 G C -1.681 172.849 174.900 -0.617 0.000 1.415 215 G CA -0.578 43.830 45.100 -1.154 0.000 0.785 215 G HN 0.722 nan 8.290 nan 0.000 0.483 216 A N -0.652 122.230 122.820 0.104 0.000 2.302 216 A HA 0.779 5.100 4.320 0.001 0.000 0.285 216 A C -0.324 177.455 177.584 0.325 0.000 1.105 216 A CA -0.336 51.870 52.037 0.281 0.000 0.816 216 A CB 0.534 19.715 19.000 0.302 0.000 1.067 216 A HN 0.626 nan 8.150 nan 0.000 0.489 217 L N 1.551 122.917 121.223 0.238 0.000 2.333 217 L HA 0.366 4.707 4.340 0.001 0.000 0.280 217 L C -0.086 176.826 176.870 0.070 0.000 1.004 217 L CA -0.491 54.454 54.840 0.174 0.000 0.820 217 L CB 1.412 43.567 42.059 0.159 0.000 1.247 217 L HN 0.914 nan 8.230 nan 0.000 0.416 218 E N 0.910 121.128 120.200 0.029 0.000 2.440 218 E HA -0.251 4.100 4.350 0.001 0.000 0.246 218 E C -0.031 176.572 176.600 0.005 0.000 1.165 218 E CA 0.803 57.206 56.400 0.006 0.000 0.726 218 E CB -1.006 28.692 29.700 -0.004 0.000 1.271 218 E HN 0.724 nan 8.360 nan 0.000 0.397 219 E N 0.445 120.658 120.200 0.022 0.000 2.266 219 E HA 0.337 4.688 4.350 0.001 0.000 0.277 219 E C 0.784 177.399 176.600 0.024 0.000 1.018 219 E CA 0.507 56.901 56.400 -0.010 0.000 0.840 219 E CB 0.866 30.582 29.700 0.027 0.000 1.082 219 E HN 0.129 nan 8.360 nan 0.000 0.395 220 S N 3.975 119.672 115.700 -0.006 0.000 2.628 220 S HA 0.193 4.664 4.470 0.001 0.000 0.246 220 S C -0.180 174.571 174.600 0.252 0.000 1.062 220 S CA -0.752 57.523 58.200 0.125 0.000 1.028 220 S CB 0.202 63.507 63.200 0.174 0.000 0.985 220 S HN 0.614 nan 8.310 nan 0.000 0.551 221 W N 0.332 121.685 121.300 0.088 0.000 3.066 221 W HA 0.682 5.342 4.660 0.001 0.000 0.330 221 W C -2.178 174.423 176.519 0.137 0.000 1.253 221 W CA -1.513 55.854 57.345 0.037 0.000 1.187 221 W CB 0.317 29.768 29.460 -0.014 0.000 1.434 221 W HN 0.206 nan 8.180 nan 0.000 0.572 222 Y N -0.196 120.294 120.300 0.317 0.000 2.521 222 Y HA 0.680 5.231 4.550 0.001 0.000 0.328 222 Y C -1.778 174.302 175.900 0.299 0.000 1.151 222 Y CA -1.746 56.442 58.100 0.147 0.000 1.054 222 Y CB 0.422 38.879 38.460 -0.005 0.000 1.338 222 Y HN 0.420 nan 8.280 nan 0.000 0.453 223 L N 3.165 124.661 121.223 0.456 0.000 2.416 223 L HA 0.920 5.261 4.340 0.001 0.000 0.262 223 L C 0.283 177.317 176.870 0.272 0.000 1.093 223 L CA -0.806 54.192 54.840 0.263 0.000 0.801 223 L CB 1.712 43.913 42.059 0.236 0.000 1.191 223 L HN 0.986 nan 8.230 nan 0.000 0.459 224 A N 0.927 123.803 122.820 0.093 0.000 3.367 224 A HA 0.592 4.912 4.320 0.001 0.000 0.208 224 A C 0.170 177.686 177.584 -0.113 0.000 1.043 224 A CA 0.199 52.217 52.037 -0.032 0.000 1.079 224 A CB -0.168 18.694 19.000 -0.229 0.000 1.314 224 A HN 1.063 nan 8.150 nan 0.000 0.668 225 G N 0.489 109.268 108.800 -0.036 0.000 2.662 225 G HA2 -0.206 3.755 3.960 0.001 0.000 0.236 225 G HA3 -0.206 3.755 3.960 0.001 0.000 0.236 225 G C 0.663 175.551 174.900 -0.020 0.000 1.212 225 G CA 0.312 45.393 45.100 -0.032 0.000 0.968 225 G HN 0.308 nan 8.290 nan 0.000 0.576 226 E N 1.217 121.406 120.200 -0.019 0.000 2.152 226 E HA 0.230 4.581 4.350 0.001 0.000 0.192 226 E C 1.797 178.382 176.600 -0.024 0.000 0.983 226 E CA 0.968 57.359 56.400 -0.015 0.000 0.818 226 E CB -0.401 29.297 29.700 -0.004 0.000 0.758 226 E HN 1.100 nan 8.360 nan 0.000 0.467 227 A N 2.458 125.263 122.820 -0.025 0.000 2.492 227 A HA 0.092 4.413 4.320 0.001 0.000 0.254 227 A C 0.447 177.983 177.584 -0.079 0.000 1.091 227 A CA 0.009 52.020 52.037 -0.043 0.000 0.768 227 A CB 0.081 19.077 19.000 -0.006 0.000 1.028 227 A HN -0.059 nan 8.150 nan 0.000 0.498 228 R N 4.290 124.728 120.500 -0.104 0.000 2.272 228 R HA 0.325 4.666 4.340 0.001 0.000 0.323 228 R C -1.294 174.896 176.300 -0.183 0.000 1.002 228 R CA -0.524 55.507 56.100 -0.115 0.000 0.900 228 R CB 0.234 30.470 30.300 -0.107 0.000 1.151 228 R HN 0.603 nan 8.270 nan 0.000 0.507 229 L N 2.892 123.917 121.223 -0.331 0.000 2.350 229 L HA 0.395 4.735 4.340 0.001 0.000 0.275 229 L C 0.827 177.561 176.870 -0.226 0.000 1.099 229 L CA -0.151 54.419 54.840 -0.450 0.000 0.808 229 L CB 1.254 42.782 42.059 -0.884 0.000 1.149 229 L HN 0.443 nan 8.230 nan 0.000 0.442 230 T N 2.238 116.734 114.554 -0.097 0.000 2.875 230 T HA 0.647 4.997 4.350 0.001 0.000 0.284 230 T C -0.114 174.652 174.700 0.111 0.000 0.995 230 T CA -0.288 61.841 62.100 0.048 0.000 1.060 230 T CB 1.672 70.570 68.868 0.050 0.000 0.967 230 T HN 0.299 nan 8.240 nan 0.000 0.476 231 V N 2.805 122.816 119.914 0.161 0.000 2.823 231 V HA 0.511 4.631 4.120 0.001 0.000 0.312 231 V C -0.173 176.004 176.094 0.138 0.000 1.072 231 V CA -0.993 61.424 62.300 0.194 0.000 0.937 231 V CB 2.102 34.070 31.823 0.242 0.000 1.013 231 V HN 0.664 nan 8.190 nan 0.000 0.430 232 V N 6.000 125.985 119.914 0.117 0.000 2.389 232 V HA 0.433 4.554 4.120 0.001 0.000 0.264 232 V C -2.045 174.047 176.094 -0.004 0.000 1.049 232 V CA -1.902 60.426 62.300 0.047 0.000 0.932 232 V CB 1.356 33.193 31.823 0.023 0.000 1.011 232 V HN 0.833 nan 8.190 nan 0.000 0.475 233 P HA 0.091 nan 4.420 nan 0.000 0.263 233 P C 0.004 177.260 177.300 -0.073 0.000 1.276 233 P CA 0.432 63.525 63.100 -0.011 0.000 0.986 233 P CB 0.589 32.294 31.700 0.008 0.000 1.105 234 V N 1.847 121.684 119.914 -0.128 0.000 3.369 234 V HA 0.814 4.934 4.120 0.001 0.000 0.309 234 V C 0.293 176.299 176.094 -0.147 0.000 1.069 234 V CA -0.633 61.537 62.300 -0.215 0.000 1.042 234 V CB 1.306 32.861 31.823 -0.447 0.000 1.192 234 V HN 0.596 nan 8.190 nan 0.000 0.447 235 S N -1.311 114.279 115.700 -0.183 0.000 2.627 235 S HA 0.424 4.895 4.470 0.001 0.000 0.283 235 S C 0.695 175.178 174.600 -0.195 0.000 1.127 235 S CA 0.118 58.238 58.200 -0.134 0.000 0.863 235 S CB 1.649 64.794 63.200 -0.092 0.000 1.121 235 S HN 1.034 nan 8.310 nan 0.000 0.479 236 E N 0.600 120.716 120.200 -0.140 0.000 2.049 236 E HA -0.238 4.113 4.350 0.001 0.000 0.198 236 E C 1.225 177.737 176.600 -0.147 0.000 1.007 236 E CA 1.829 58.137 56.400 -0.153 0.000 0.809 236 E CB -0.169 29.501 29.700 -0.050 0.000 0.749 236 E HN 0.682 nan 8.360 nan 0.000 0.450 237 E N 0.730 120.872 120.200 -0.097 0.000 2.051 237 E HA -0.196 4.154 4.350 0.001 0.000 0.192 237 E C 1.999 178.546 176.600 -0.087 0.000 0.991 237 E CA 1.220 57.575 56.400 -0.074 0.000 0.799 237 E CB -0.306 29.364 29.700 -0.050 0.000 0.748 237 E HN 0.454 nan 8.360 nan 0.000 0.449 238 E N 0.401 120.536 120.200 -0.107 0.000 2.058 238 E HA -0.149 4.202 4.350 0.001 0.000 0.194 238 E C 2.236 178.770 176.600 -0.111 0.000 0.997 238 E CA 1.446 57.784 56.400 -0.104 0.000 0.801 238 E CB -0.144 29.477 29.700 -0.132 0.000 0.746 238 E HN 0.044 nan 8.360 nan 0.000 0.450 239 V N 1.513 121.300 119.914 -0.212 0.000 2.332 239 V HA -0.294 3.827 4.120 0.001 0.000 0.248 239 V C 2.474 178.491 176.094 -0.129 0.000 1.055 239 V CA 2.060 64.222 62.300 -0.230 0.000 1.038 239 V CB -0.648 30.798 31.823 -0.627 0.000 0.651 239 V HN 0.252 nan 8.190 nan 0.000 0.450 240 R N 0.287 120.712 120.500 -0.124 0.000 2.064 240 R HA -0.201 4.140 4.340 0.001 0.000 0.228 240 R C 2.366 178.645 176.300 -0.036 0.000 1.144 240 R CA 2.133 58.189 56.100 -0.073 0.000 0.932 240 R CB -0.374 29.891 30.300 -0.059 0.000 0.833 240 R HN 0.581 nan 8.270 nan 0.000 0.429 241 E N 0.036 120.218 120.200 -0.030 0.000 2.108 241 E HA -0.269 4.082 4.350 0.001 0.000 0.203 241 E C 1.925 178.531 176.600 0.010 0.000 1.022 241 E CA 1.822 58.216 56.400 -0.010 0.000 0.823 241 E CB -0.223 29.470 29.700 -0.012 0.000 0.744 241 E HN 0.534 nan 8.360 nan 0.000 0.456 242 A N 0.785 123.620 122.820 0.025 0.000 1.908 242 A HA -0.185 4.136 4.320 0.001 0.000 0.218 242 A C 2.186 179.799 177.584 0.048 0.000 1.181 242 A CA 1.204 53.279 52.037 0.064 0.000 0.627 242 A CB -0.637 18.465 19.000 0.170 0.000 0.818 242 A HN 0.166 nan 8.150 nan 0.000 0.445 243 L N -0.595 120.642 121.223 0.024 0.000 2.046 243 L HA -0.169 4.172 4.340 0.001 0.000 0.208 243 L C 2.563 179.518 176.870 0.141 0.000 1.077 243 L CA 1.122 55.985 54.840 0.039 0.000 0.747 243 L CB -0.575 41.439 42.059 -0.076 0.000 0.896 243 L HN 0.265 nan 8.230 nan 0.000 0.432 244 V N -0.217 119.736 119.914 0.065 0.000 2.261 244 V HA -0.297 3.823 4.120 0.001 0.000 0.246 244 V C 2.580 178.696 176.094 0.036 0.000 1.047 244 V CA 1.765 64.094 62.300 0.048 0.000 1.015 244 V CB -0.648 31.182 31.823 0.013 0.000 0.642 244 V HN 0.403 nan 8.190 nan 0.000 0.446 245 R N 0.307 120.823 120.500 0.027 0.000 2.133 245 R HA -0.165 4.176 4.340 0.001 0.000 0.247 245 R C 2.228 178.532 176.300 0.007 0.000 1.151 245 R CA 1.849 57.956 56.100 0.011 0.000 0.971 245 R CB -0.475 29.831 30.300 0.011 0.000 0.866 245 R HN 0.478 nan 8.270 nan 0.000 0.447 246 S N -1.092 114.634 115.700 0.044 0.000 2.603 246 S HA 0.125 4.595 4.470 0.001 0.000 0.220 246 S C 1.030 175.597 174.600 -0.056 0.000 0.967 246 S CA 0.667 58.886 58.200 0.033 0.000 0.920 246 S CB 1.037 64.309 63.200 0.120 0.000 0.773 246 S HN 0.685 nan 8.310 nan 0.000 0.529 247 G N 0.245 109.005 108.800 -0.066 0.000 2.154 247 G HA2 -0.209 3.752 3.960 0.001 0.000 0.186 247 G HA3 -0.209 3.752 3.960 0.001 0.000 0.186 247 G C -0.264 174.467 174.900 -0.282 0.000 1.000 247 G CA -0.656 44.332 45.100 -0.187 0.000 0.664 247 G HN 0.445 nan 8.290 nan 0.000 0.513 248 Y N 0.381 120.639 120.300 -0.069 0.000 2.352 248 Y HA 0.604 5.155 4.550 0.001 0.000 0.326 248 Y C 0.773 176.618 175.900 -0.092 0.000 1.166 248 Y CA -0.498 57.552 58.100 -0.084 0.000 1.182 248 Y CB 1.264 39.677 38.460 -0.079 0.000 1.216 248 Y HN 0.050 nan 8.280 nan 0.000 0.474 249 K N 2.302 122.735 120.400 0.055 0.000 2.263 249 K HA 0.458 4.778 4.320 0.001 0.000 0.272 249 K C -1.501 175.060 176.600 -0.066 0.000 1.033 249 K CA -0.479 55.792 56.287 -0.028 0.000 0.884 249 K CB 0.686 33.138 32.500 -0.081 0.000 1.107 249 K HN 0.506 nan 8.250 nan 0.000 0.460 250 V N 6.812 126.681 119.914 -0.075 0.000 2.405 250 V HA 0.118 4.239 4.120 0.001 0.000 0.264 250 V C 1.236 177.216 176.094 -0.189 0.000 1.048 250 V CA -0.312 61.918 62.300 -0.117 0.000 0.966 250 V CB 0.757 32.538 31.823 -0.070 0.000 1.015 250 V HN 0.787 nan 8.190 nan 0.000 0.477 251 R N 2.568 122.856 120.500 -0.353 0.000 2.173 251 R HA 0.195 4.535 4.340 0.001 0.000 0.208 251 R C 0.044 176.202 176.300 -0.238 0.000 1.035 251 R CA 0.350 56.147 56.100 -0.504 0.000 1.004 251 R CB 0.198 29.712 30.300 -1.308 0.000 0.917 251 R HN 0.781 nan 8.270 nan 0.000 0.462 252 D N -0.672 119.690 120.400 -0.063 0.000 2.812 252 D HA 0.296 4.936 4.640 0.001 0.000 0.210 252 D C -2.106 174.280 176.300 0.144 0.000 1.260 252 D CA -0.467 53.618 54.000 0.141 0.000 0.817 252 D CB 1.287 42.319 40.800 0.387 0.000 1.694 252 D HN -0.175 nan 8.370 nan 0.000 0.530 253 L N 3.211 124.532 121.223 0.164 0.000 2.439 253 L HA 0.656 4.996 4.340 0.001 0.000 0.270 253 L C -1.428 175.609 176.870 0.278 0.000 0.972 253 L CA -0.173 54.778 54.840 0.184 0.000 0.836 253 L CB 1.561 43.673 42.059 0.088 0.000 1.255 253 L HN 0.498 nan 8.230 nan 0.000 0.404 254 R N 2.311 123.072 120.500 0.435 0.000 2.795 254 R HA 0.824 5.165 4.340 0.001 0.000 0.275 254 R C -1.150 175.492 176.300 0.570 0.000 0.981 254 R CA -0.844 55.553 56.100 0.496 0.000 0.917 254 R CB 2.506 33.146 30.300 0.566 0.000 1.202 254 R HN 0.585 nan 8.270 nan 0.000 0.469 255 T N 1.741 116.547 114.554 0.420 0.000 2.848 255 T HA 0.260 4.610 4.350 0.001 0.000 0.285 255 T C -1.645 173.046 174.700 -0.015 0.000 0.995 255 T CA -0.505 61.730 62.100 0.225 0.000 0.970 255 T CB 0.862 69.805 68.868 0.125 0.000 0.976 255 T HN 0.395 nan 8.240 nan 0.000 0.441 256 Y N 4.219 124.199 120.300 -0.534 0.000 2.328 256 Y HA 0.608 5.159 4.550 0.001 0.000 0.337 256 Y C -0.600 175.049 175.900 -0.418 0.000 0.966 256 Y CA -1.175 56.420 58.100 -0.842 0.000 1.136 256 Y CB 0.528 37.880 38.460 -1.846 0.000 1.170 256 Y HN 0.562 nan 8.280 nan 0.000 0.470 257 I N 7.752 127.868 120.570 -0.757 0.000 2.352 257 I HA 0.113 4.283 4.170 0.001 0.000 0.290 257 I C 0.010 175.709 176.117 -0.696 0.000 1.036 257 I CA -0.561 60.417 61.300 -0.536 0.000 1.336 257 I CB 0.972 38.762 38.000 -0.350 0.000 1.407 257 I HN 0.666 nan 8.210 nan 0.000 0.497 258 M N 10.059 129.455 119.600 -0.341 0.000 2.269 258 M HA 0.181 4.662 4.480 0.001 0.000 0.350 258 M C -2.294 173.885 176.300 -0.202 0.000 1.429 258 M CA -1.039 54.145 55.300 -0.193 0.000 1.063 258 M CB 0.004 32.559 32.600 -0.075 0.000 1.841 258 M HN 0.210 nan 8.290 nan 0.000 0.455 259 P HA 0.301 nan 4.420 nan 0.000 0.281 259 P C -0.270 176.982 177.300 -0.079 0.000 1.249 259 P CA -0.340 62.697 63.100 -0.105 0.000 0.810 259 P CB 0.653 32.332 31.700 -0.034 0.000 1.008 260 A N 2.504 125.311 122.820 -0.022 0.000 1.909 260 A HA -0.282 4.038 4.320 0.001 0.000 0.221 260 A C 1.845 179.432 177.584 0.006 0.000 1.223 260 A CA 2.659 54.696 52.037 -0.000 0.000 0.658 260 A CB -2.179 16.839 19.000 0.029 0.000 0.831 260 A HN 0.870 nan 8.150 nan 0.000 0.462 261 H N -1.844 117.212 119.070 -0.023 0.000 2.556 261 H HA 0.407 4.964 4.556 0.001 0.000 0.268 261 H C 1.037 176.350 175.328 -0.024 0.000 0.996 261 H CA 0.773 56.809 56.048 -0.020 0.000 1.157 261 H CB -0.234 29.518 29.762 -0.017 0.000 1.355 261 H HN 0.382 nan 8.280 nan 0.000 0.597 262 L N 0.173 121.146 121.223 -0.416 0.000 2.693 262 L HA 0.201 4.541 4.340 0.001 0.000 0.235 262 L C 0.068 176.832 176.870 -0.177 0.000 1.127 262 L CA -0.057 54.584 54.840 -0.333 0.000 0.914 262 L CB 0.248 42.105 42.059 -0.337 0.000 1.193 262 L HN 0.299 nan 8.230 nan 0.000 0.502 263 Q N 0.536 120.263 119.800 -0.122 0.000 2.323 263 Q HA 0.090 4.431 4.340 0.001 0.000 0.257 263 Q C 0.813 176.780 176.000 -0.055 0.000 1.022 263 Q CA 0.053 55.806 55.803 -0.083 0.000 0.919 263 Q CB 0.851 29.556 28.738 -0.055 0.000 1.220 263 Q HN 0.159 nan 8.270 nan 0.000 0.427 264 T N -1.826 112.693 114.554 -0.058 0.000 3.043 264 T HA 0.291 4.642 4.350 0.001 0.000 0.272 264 T C 1.154 175.862 174.700 0.015 0.000 0.990 264 T CA 0.067 62.150 62.100 -0.029 0.000 0.897 264 T CB 0.567 69.403 68.868 -0.054 0.000 1.111 264 T HN 0.761 nan 8.240 nan 0.000 0.529 265 G N 1.747 110.571 108.800 0.039 0.000 2.153 265 G HA2 -0.304 3.657 3.960 0.001 0.000 0.252 265 G HA3 -0.304 3.657 3.960 0.001 0.000 0.252 265 G C 0.780 175.800 174.900 0.201 0.000 0.994 265 G CA 0.523 45.712 45.100 0.148 0.000 0.698 265 G HN 1.360 nan 8.290 nan 0.000 0.521 266 V N -2.523 117.443 119.914 0.087 0.000 3.647 266 V HA 0.530 4.650 4.120 0.001 0.000 0.279 266 V C 0.479 176.586 176.094 0.023 0.000 1.314 266 V CA 1.058 63.432 62.300 0.123 0.000 1.125 266 V CB -0.432 31.407 31.823 0.025 0.000 0.907 266 V HN 0.810 nan 8.190 nan 0.000 0.434 267 D N -0.774 119.448 120.400 -0.298 0.000 3.010 267 D HA 0.228 4.869 4.640 0.001 0.000 0.353 267 D C -0.591 175.145 176.300 -0.940 0.000 1.415 267 D CA 0.284 53.700 54.000 -0.974 0.000 0.864 267 D CB -0.022 40.491 40.800 -0.478 0.000 1.445 267 D HN 0.102 nan 8.370 nan 0.000 0.516 268 D N -0.378 119.462 120.400 -0.933 0.000 2.602 268 D HA 0.119 4.760 4.640 0.001 0.000 0.265 268 D C -0.077 176.049 176.300 -0.290 0.000 1.454 268 D CA -0.243 53.463 54.000 -0.490 0.000 0.795 268 D CB -0.090 40.484 40.800 -0.377 0.000 1.140 268 D HN 0.347 nan 8.370 nan 0.000 0.486 269 V N 1.452 121.203 119.914 -0.272 0.000 2.814 269 V HA -0.010 4.111 4.120 0.001 0.000 0.307 269 V C 0.875 176.917 176.094 -0.088 0.000 1.089 269 V CA 0.617 62.839 62.300 -0.130 0.000 1.212 269 V CB 0.937 32.701 31.823 -0.099 0.000 0.912 269 V HN 0.101 nan 8.190 nan 0.000 0.497 270 K N 4.768 125.140 120.400 -0.046 0.000 2.370 270 K HA 0.385 4.705 4.320 0.001 0.000 0.194 270 K C 0.476 177.047 176.600 -0.049 0.000 1.070 270 K CA 0.894 57.153 56.287 -0.048 0.000 0.998 270 K CB 1.120 33.598 32.500 -0.036 0.000 0.911 270 K HN 0.877 nan 8.250 nan 0.000 0.533 271 G N 0.314 109.109 108.800 -0.008 0.000 2.608 271 G HA2 0.477 4.438 3.960 0.001 0.000 0.291 271 G HA3 0.477 4.438 3.960 0.001 0.000 0.291 271 G C -1.699 173.253 174.900 0.087 0.000 1.425 271 G CA -0.490 44.610 45.100 -0.001 0.000 0.787 271 G HN -0.143 nan 8.290 nan 0.000 0.484 272 V N 0.303 120.266 119.914 0.083 0.000 2.789 272 V HA 0.775 4.895 4.120 0.001 0.000 0.311 272 V C -0.791 175.373 176.094 0.117 0.000 1.073 272 V CA -0.697 61.661 62.300 0.097 0.000 0.921 272 V CB 1.471 33.349 31.823 0.092 0.000 1.009 272 V HN 0.925 nan 8.190 nan 0.000 0.426 273 F N 3.037 123.082 119.950 0.159 0.000 2.579 273 F HA 0.920 5.447 4.527 0.001 0.000 0.324 273 F C -1.309 174.732 175.800 0.402 0.000 1.058 273 F CA -1.659 56.494 58.000 0.254 0.000 0.944 273 F CB 1.731 40.809 39.000 0.130 0.000 1.245 273 F HN 0.424 nan 8.300 nan 0.000 0.477 274 F N 1.771 122.030 119.950 0.515 0.000 2.581 274 F HA 0.845 5.372 4.527 0.001 0.000 0.311 274 F C -1.634 174.364 175.800 0.331 0.000 1.113 274 F CA -0.880 57.287 58.000 0.278 0.000 0.935 274 F CB 1.698 40.778 39.000 0.134 0.000 1.232 274 F HN 0.991 nan 8.300 nan 0.000 0.445 275 A N 4.676 127.074 122.820 -0.705 0.000 2.422 275 A HA 0.639 4.960 4.320 0.001 0.000 0.302 275 A C -2.618 174.606 177.584 -0.600 0.000 1.041 275 A CA -0.450 51.316 52.037 -0.451 0.000 0.708 275 A CB 0.968 19.923 19.000 -0.074 0.000 1.257 275 A HN 0.882 nan 8.150 nan 0.000 0.414 276 W N 2.862 123.866 121.300 -0.494 0.000 2.362 276 W HA 0.716 5.377 4.660 0.001 0.000 0.316 276 W C -0.739 175.694 176.519 -0.144 0.000 1.024 276 W CA -1.203 55.958 57.345 -0.308 0.000 1.270 276 W CB 1.073 30.451 29.460 -0.137 0.000 1.273 276 W HN 1.078 nan 8.180 nan 0.000 0.424 277 A N 5.288 128.150 122.820 0.070 0.000 2.393 277 A HA 0.622 4.943 4.320 0.001 0.000 0.306 277 A C -1.430 176.235 177.584 0.135 0.000 1.050 277 A CA -0.722 51.270 52.037 -0.074 0.000 0.724 277 A CB 1.830 20.643 19.000 -0.312 0.000 1.248 277 A HN 0.599 nan 8.150 nan 0.000 0.424 278 Q N 1.780 121.630 119.800 0.083 0.000 2.348 278 Q HA 0.356 4.697 4.340 0.001 0.000 0.265 278 Q C -0.467 175.530 176.000 -0.006 0.000 0.998 278 Q CA -0.552 55.226 55.803 -0.041 0.000 0.831 278 Q CB 1.007 29.591 28.738 -0.257 0.000 1.251 278 Q HN 0.700 nan 8.270 nan 0.000 0.456 279 K N 2.947 123.277 120.400 -0.116 0.000 2.416 279 K HA 0.190 4.510 4.320 0.001 0.000 0.283 279 K C -0.891 175.563 176.600 -0.243 0.000 1.037 279 K CA -0.143 55.906 56.287 -0.397 0.000 0.995 279 K CB 0.769 33.009 32.500 -0.435 0.000 0.938 279 K HN 0.461 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.779 119.914 -0.226 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.212 62.300 -0.146 0.000 1.235 280 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556