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 1pq4_1_A DATA FIRST_RESID 47 DATA SEQUENCE DAMDITVSIP PQQYFLEKIG GDLVRVSVLV PGNNDPHTYE PKPQQLAALS DATA SEQUENCE EAEAYVLIGL GFEQPWLEKL KAANANMKLI DSAQGITPLE MEKXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXMVA DPHIWLSPTL VKRQATTIAK DATA SEQUENCE ELAELDPDNR DQYEANLAAF LAELERLNQE LGQILQPLPQ RKFIVFHPSW DATA SEQUENCE AYFARDYNLV QIPIEVEGQE PSAQELKQLI DTAKENNLTM VFGETQFSTK DATA SEQUENCE SSEAIAAEIG AGVELLDPLA ADWSSNLKAV AQKIANANS 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 47 D HA 0.000 nan 4.640 nan 0.000 0.175 47 D C 0.000 176.305 176.300 0.008 0.000 2.045 47 D CA 0.000 54.002 54.000 0.003 0.000 0.868 47 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 48 A N 1.667 124.491 122.820 0.005 0.000 2.466 48 A HA 0.431 4.747 4.320 -0.006 0.000 0.238 48 A C 0.447 178.042 177.584 0.018 0.000 1.074 48 A CA 0.055 52.100 52.037 0.013 0.000 0.774 48 A CB 0.084 19.086 19.000 0.003 0.000 1.015 48 A HN 0.398 nan 8.150 nan 0.000 0.498 49 M N 1.840 121.459 119.600 0.031 0.000 2.185 49 M HA 0.151 4.628 4.480 -0.006 0.000 0.357 49 M C -0.843 175.461 176.300 0.006 0.000 1.260 49 M CA -0.147 55.167 55.300 0.024 0.000 1.124 49 M CB 0.378 33.000 32.600 0.037 0.000 1.600 49 M HN 0.628 nan 8.290 nan 0.000 0.467 50 D N 6.675 127.075 120.400 -0.000 0.000 2.317 50 D HA 0.370 5.006 4.640 -0.006 0.000 0.252 50 D C -0.714 175.576 176.300 -0.018 0.000 1.174 50 D CA 0.454 54.447 54.000 -0.011 0.000 0.866 50 D CB 0.732 41.529 40.800 -0.006 0.000 1.127 50 D HN 0.549 nan 8.370 nan 0.000 0.467 51 I N 1.308 121.854 120.570 -0.040 0.000 2.582 51 I HA 0.182 4.348 4.170 -0.006 0.000 0.292 51 I C 0.042 176.090 176.117 -0.115 0.000 1.066 51 I CA -0.564 60.697 61.300 -0.066 0.000 1.053 51 I CB 2.455 40.411 38.000 -0.073 0.000 1.241 51 I HN 0.018 nan 8.210 nan 0.000 0.421 52 T N 5.178 119.627 114.554 -0.176 0.000 2.823 52 T HA 0.627 4.974 4.350 -0.006 0.000 0.279 52 T C -0.352 173.983 174.700 -0.608 0.000 0.998 52 T CA -0.544 61.377 62.100 -0.299 0.000 0.994 52 T CB 1.961 70.718 68.868 -0.186 0.000 0.960 52 T HN 0.441 nan 8.240 nan 0.000 0.448 53 V N 0.313 119.919 119.914 -0.512 0.000 3.046 53 V HA 0.663 4.780 4.120 -0.006 0.000 0.316 53 V C 0.879 176.728 176.094 -0.407 0.000 1.104 53 V CA -0.639 61.341 62.300 -0.533 0.000 1.006 53 V CB 1.729 33.372 31.823 -0.301 0.000 1.058 53 V HN 0.739 nan 8.190 nan 0.000 0.440 54 S N 1.744 117.331 115.700 -0.188 0.000 2.357 54 S HA 0.246 4.713 4.470 -0.006 0.000 0.221 54 S C 0.640 175.217 174.600 -0.039 0.000 1.031 54 S CA 1.675 59.938 58.200 0.105 0.000 0.982 54 S CB -0.522 62.958 63.200 0.467 0.000 0.853 54 S HN 0.845 nan 8.310 nan 0.000 0.458 55 I N -2.851 117.612 120.570 -0.180 0.000 2.934 55 I HA 0.459 4.625 4.170 -0.006 0.000 0.306 55 I C -2.685 173.238 176.117 -0.324 0.000 1.110 55 I CA -2.789 58.346 61.300 -0.276 0.000 1.019 55 I CB 1.650 39.392 38.000 -0.429 0.000 1.227 55 I HN -0.241 nan 8.210 nan 0.000 0.434 56 P HA -0.077 nan 4.420 nan 0.000 0.216 56 P C -1.608 175.528 177.300 -0.273 0.000 1.157 56 P CA 2.157 65.127 63.100 -0.217 0.000 0.880 56 P CB -1.207 30.412 31.700 -0.135 0.000 0.791 57 P HA -0.165 nan 4.420 nan 0.000 0.218 57 P C 1.510 178.210 177.300 -1.000 0.000 1.148 57 P CA 1.550 64.343 63.100 -0.511 0.000 0.822 57 P CB -0.608 30.827 31.700 -0.441 0.000 0.784 58 Q N -0.881 118.437 119.800 -0.803 0.000 2.291 58 Q HA -0.183 4.153 4.340 -0.006 0.000 0.205 58 Q C 2.289 178.053 176.000 -0.392 0.000 0.970 58 Q CA 0.800 56.206 55.803 -0.661 0.000 0.876 58 Q CB -0.380 28.154 28.738 -0.340 0.000 0.935 58 Q HN 0.336 nan 8.270 nan 0.000 0.455 59 Q N 0.034 119.647 119.800 -0.311 0.000 2.172 59 Q HA -0.193 4.144 4.340 -0.006 0.000 0.200 59 Q C 1.627 177.537 176.000 -0.150 0.000 0.964 59 Q CA 1.116 56.807 55.803 -0.187 0.000 0.855 59 Q CB -0.100 28.553 28.738 -0.142 0.000 0.918 59 Q HN 0.496 nan 8.270 nan 0.000 0.444 60 Y N 0.411 120.530 120.300 -0.302 0.000 2.145 60 Y HA -0.221 4.325 4.550 -0.007 0.000 0.286 60 Y C 1.865 177.666 175.900 -0.166 0.000 1.145 60 Y CA 2.011 59.991 58.100 -0.199 0.000 1.148 60 Y CB -0.601 37.774 38.460 -0.142 0.000 0.981 60 Y HN 0.087 nan 8.280 nan 0.000 0.507 61 F N -1.068 118.800 119.950 -0.136 0.000 2.102 61 F HA -0.292 4.232 4.527 -0.005 0.000 0.298 61 F C 2.237 177.855 175.800 -0.304 0.000 1.105 61 F CA 0.255 58.100 58.000 -0.258 0.000 1.239 61 F CB -0.407 38.549 39.000 -0.073 0.000 0.991 61 F HN 0.091 nan 8.300 nan 0.000 0.474 62 L N 0.407 121.620 121.223 -0.016 0.000 2.046 62 L HA -0.204 4.132 4.340 -0.006 0.000 0.208 62 L C 2.414 179.210 176.870 -0.124 0.000 1.077 62 L CA 1.741 56.542 54.840 -0.065 0.000 0.747 62 L CB -1.188 40.827 42.059 -0.073 0.000 0.896 62 L HN 0.165 nan 8.230 nan 0.000 0.432 63 E N 0.353 120.439 120.200 -0.190 0.000 2.077 63 E HA -0.202 4.145 4.350 -0.006 0.000 0.193 63 E C 2.125 178.562 176.600 -0.272 0.000 0.989 63 E CA 1.328 57.602 56.400 -0.209 0.000 0.800 63 E CB 0.094 29.652 29.700 -0.237 0.000 0.746 63 E HN 0.116 nan 8.360 nan 0.000 0.452 64 K N -0.055 120.070 120.400 -0.458 0.000 2.097 64 K HA -0.052 4.264 4.320 -0.006 0.000 0.205 64 K C 2.281 178.716 176.600 -0.276 0.000 1.050 64 K CA 1.174 57.142 56.287 -0.531 0.000 0.938 64 K CB -0.237 31.551 32.500 -1.186 0.000 0.718 64 K HN 0.318 nan 8.250 nan 0.000 0.442 65 I N -0.510 119.947 120.570 -0.188 0.000 2.480 65 I HA -0.089 4.078 4.170 -0.006 0.000 0.251 65 I C 2.232 178.417 176.117 0.113 0.000 1.124 65 I CA 1.151 62.455 61.300 0.008 0.000 1.444 65 I CB -0.123 37.903 38.000 0.043 0.000 1.098 65 I HN 0.152 nan 8.210 nan 0.000 0.428 66 G N -0.361 108.483 108.800 0.074 0.000 2.709 66 G HA2 0.351 4.307 3.960 -0.006 0.000 0.208 66 G HA3 0.351 4.307 3.960 -0.006 0.000 0.208 66 G C 1.125 176.048 174.900 0.038 0.000 1.129 66 G CA 0.601 45.802 45.100 0.168 0.000 0.793 66 G HN 0.512 nan 8.290 nan 0.000 0.524 67 G N 1.100 109.880 108.800 -0.033 0.000 2.596 67 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.295 67 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.295 67 G C 0.703 175.580 174.900 -0.040 0.000 1.240 67 G CA 0.605 45.670 45.100 -0.057 0.000 0.985 67 G HN 0.206 nan 8.290 nan 0.000 0.555 68 D N 0.724 121.098 120.400 -0.044 0.000 2.378 68 D HA 0.040 4.677 4.640 -0.006 0.000 0.222 68 D C 2.492 178.779 176.300 -0.022 0.000 0.980 68 D CA 0.671 54.650 54.000 -0.035 0.000 0.907 68 D CB -0.084 40.693 40.800 -0.038 0.000 0.899 68 D HN 0.386 nan 8.370 nan 0.000 0.527 69 L N 0.133 121.347 121.223 -0.016 0.000 2.478 69 L HA 0.028 4.364 4.340 -0.006 0.000 0.223 69 L C 0.874 177.784 176.870 0.067 0.000 1.140 69 L CA 0.151 55.002 54.840 0.018 0.000 0.842 69 L CB -0.075 41.983 42.059 -0.001 0.000 0.953 69 L HN -0.094 nan 8.230 nan 0.000 0.452 70 V N -3.012 116.929 119.914 0.046 0.000 3.040 70 V HA 0.580 4.696 4.120 -0.006 0.000 0.312 70 V C -0.609 175.481 176.094 -0.007 0.000 1.115 70 V CA -0.993 61.324 62.300 0.029 0.000 0.998 70 V CB 2.328 34.167 31.823 0.028 0.000 1.042 70 V HN 0.142 nan 8.190 nan 0.000 0.433 71 R N 1.868 122.358 120.500 -0.017 0.000 2.483 71 R HA 0.748 5.084 4.340 -0.006 0.000 0.303 71 R C -1.921 174.353 176.300 -0.044 0.000 0.987 71 R CA -0.435 55.648 56.100 -0.029 0.000 0.881 71 R CB 2.033 32.320 30.300 -0.022 0.000 1.177 71 R HN 0.773 nan 8.270 nan 0.000 0.451 72 V N 3.228 123.108 119.914 -0.058 0.000 2.439 72 V HA 0.409 4.526 4.120 -0.006 0.000 0.282 72 V C -0.042 176.001 176.094 -0.085 0.000 1.039 72 V CA -0.403 61.849 62.300 -0.081 0.000 0.913 72 V CB 1.698 33.464 31.823 -0.095 0.000 0.983 72 V HN 0.781 nan 8.190 nan 0.000 0.460 73 S N 2.884 118.523 115.700 -0.101 0.000 2.568 73 S HA 0.795 5.262 4.470 -0.006 0.000 0.302 73 S C -0.639 173.878 174.600 -0.138 0.000 1.082 73 S CA -0.565 57.576 58.200 -0.098 0.000 1.009 73 S CB 2.079 65.234 63.200 -0.076 0.000 1.069 73 S HN 0.462 nan 8.310 nan 0.000 0.500 74 V N 3.136 122.971 119.914 -0.133 0.000 2.656 74 V HA 0.373 4.490 4.120 -0.006 0.000 0.307 74 V C 0.725 176.723 176.094 -0.160 0.000 1.051 74 V CA -0.586 61.615 62.300 -0.166 0.000 0.893 74 V CB 1.792 33.516 31.823 -0.166 0.000 0.999 74 V HN 0.885 nan 8.190 nan 0.000 0.426 75 L N 3.539 124.658 121.223 -0.174 0.000 2.049 75 L HA 0.176 4.512 4.340 -0.006 0.000 0.203 75 L C 0.565 177.208 176.870 -0.379 0.000 1.074 75 L CA 1.384 56.112 54.840 -0.185 0.000 0.749 75 L CB 0.537 42.511 42.059 -0.140 0.000 0.907 75 L HN 0.472 nan 8.230 nan 0.000 0.439 76 V N 1.743 121.373 119.914 -0.474 0.000 2.406 76 V HA 0.237 4.354 4.120 -0.006 0.000 0.272 76 V C -2.124 173.678 176.094 -0.486 0.000 1.043 76 V CA -1.444 60.401 62.300 -0.758 0.000 0.915 76 V CB 0.652 32.162 31.823 -0.521 0.000 0.988 76 V HN 0.177 nan 8.190 nan 0.000 0.466 77 P HA 0.106 nan 4.420 nan 0.000 0.269 77 P C 1.125 178.306 177.300 -0.200 0.000 1.209 77 P CA 0.161 63.108 63.100 -0.255 0.000 0.776 77 P CB 0.734 32.321 31.700 -0.188 0.000 0.876 78 G N 2.241 110.964 108.800 -0.129 0.000 2.498 78 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.219 78 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.219 78 G C 0.900 175.763 174.900 -0.061 0.000 1.119 78 G CA 0.425 45.474 45.100 -0.084 0.000 0.766 78 G HN 0.639 nan 8.290 nan 0.000 0.552 79 N N -0.228 118.428 118.700 -0.073 0.000 2.230 79 N HA 0.040 4.777 4.740 -0.006 0.000 0.202 79 N C -0.039 175.413 175.510 -0.097 0.000 1.119 79 N CA -0.379 52.633 53.050 -0.062 0.000 0.851 79 N CB -0.339 38.124 38.487 -0.041 0.000 0.990 79 N HN 0.257 nan 8.380 nan 0.000 0.497 80 N N 0.436 119.063 118.700 -0.121 0.000 2.466 80 N HA 0.047 4.784 4.740 -0.006 0.000 0.294 80 N C -1.367 174.046 175.510 -0.161 0.000 1.129 80 N CA -0.603 52.375 53.050 -0.119 0.000 0.931 80 N CB 1.228 39.663 38.487 -0.086 0.000 1.193 80 N HN 0.118 nan 8.380 nan 0.000 0.500 81 D N 1.913 122.202 120.400 -0.186 0.000 2.338 81 D HA 0.074 4.710 4.640 -0.006 0.000 0.255 81 D C -1.454 174.872 176.300 0.042 0.000 1.237 81 D CA -1.895 51.987 54.000 -0.197 0.000 0.883 81 D CB 0.992 41.669 40.800 -0.205 0.000 1.087 81 D HN 0.291 nan 8.370 nan 0.000 0.485 82 P HA -0.167 nan 4.420 nan 0.000 0.220 82 P C 0.872 178.171 177.300 -0.001 0.000 1.148 82 P CA 1.055 64.178 63.100 0.040 0.000 0.803 82 P CB 0.083 31.841 31.700 0.097 0.000 0.782 83 H N 0.198 119.382 119.070 0.191 0.000 2.521 83 H HA 0.007 4.560 4.556 -0.006 0.000 0.286 83 H C 1.271 176.681 175.328 0.137 0.000 1.034 83 H CA 1.958 58.080 56.048 0.123 0.000 1.278 83 H CB -0.547 29.358 29.762 0.238 0.000 1.386 83 H HN 0.328 nan 8.280 nan 0.000 0.567 84 T N -3.601 111.126 114.554 0.287 0.000 3.145 84 T HA 0.035 4.382 4.350 -0.006 0.000 0.281 84 T C 0.124 174.967 174.700 0.238 0.000 1.003 84 T CA -0.536 61.701 62.100 0.228 0.000 0.901 84 T CB -0.619 68.362 68.868 0.189 0.000 1.112 84 T HN 0.040 nan 8.240 nan 0.000 0.535 85 Y N 2.544 122.952 120.300 0.181 0.000 2.411 85 Y HA 0.458 5.004 4.550 -0.007 0.000 0.333 85 Y C 0.272 176.247 175.900 0.125 0.000 1.186 85 Y CA -0.692 57.467 58.100 0.098 0.000 1.381 85 Y CB 0.615 39.082 38.460 0.011 0.000 1.273 85 Y HN 0.271 nan 8.280 nan 0.000 0.546 86 E N 7.723 127.432 120.200 -0.819 0.000 2.218 86 E HA 0.365 4.712 4.350 -0.006 0.000 0.263 86 E C -2.677 173.291 176.600 -1.054 0.000 0.879 86 E CA -2.788 53.244 56.400 -0.613 0.000 0.762 86 E CB 1.267 30.800 29.700 -0.277 0.000 1.166 86 E HN 0.385 nan 8.360 nan 0.000 0.415 87 P HA -0.021 nan 4.420 nan 0.000 0.266 87 P C -0.997 176.111 177.300 -0.320 0.000 1.195 87 P CA 0.212 63.013 63.100 -0.497 0.000 0.768 87 P CB 0.542 32.035 31.700 -0.346 0.000 0.838 88 K N 4.639 124.918 120.400 -0.201 0.000 2.202 88 K HA 0.154 4.471 4.320 -0.006 0.000 0.264 88 K C -1.226 175.323 176.600 -0.085 0.000 1.010 88 K CA -1.505 54.706 56.287 -0.128 0.000 0.940 88 K CB 0.077 32.538 32.500 -0.066 0.000 0.983 88 K HN 0.329 nan 8.250 nan 0.000 0.475 89 P HA -0.265 nan 4.420 nan 0.000 0.215 89 P C 0.741 178.020 177.300 -0.035 0.000 1.153 89 P CA 1.538 64.609 63.100 -0.048 0.000 0.853 89 P CB 0.195 31.870 31.700 -0.040 0.000 0.788 90 Q N 0.289 120.070 119.800 -0.031 0.000 2.226 90 Q HA -0.172 4.165 4.340 -0.006 0.000 0.204 90 Q C 2.085 178.074 176.000 -0.020 0.000 0.975 90 Q CA 1.384 57.174 55.803 -0.022 0.000 0.866 90 Q CB -1.183 27.543 28.738 -0.019 0.000 0.915 90 Q HN 0.455 nan 8.270 nan 0.000 0.440 91 Q N 0.454 120.239 119.800 -0.024 0.000 2.049 91 Q HA 0.055 4.391 4.340 -0.006 0.000 0.198 91 Q C 2.421 178.414 176.000 -0.012 0.000 0.971 91 Q CA 0.812 56.604 55.803 -0.018 0.000 0.833 91 Q CB -0.017 28.709 28.738 -0.020 0.000 0.896 91 Q HN 0.334 nan 8.270 nan 0.000 0.434 92 L N 0.293 121.502 121.223 -0.023 0.000 2.083 92 L HA -0.189 4.147 4.340 -0.006 0.000 0.209 92 L C 2.477 179.344 176.870 -0.005 0.000 1.083 92 L CA 0.951 55.782 54.840 -0.014 0.000 0.752 92 L CB -0.580 41.463 42.059 -0.026 0.000 0.899 92 L HN 0.213 nan 8.230 nan 0.000 0.433 93 A N 0.094 122.909 122.820 -0.009 0.000 1.898 93 A HA -0.114 4.202 4.320 -0.006 0.000 0.216 93 A C 2.522 180.106 177.584 -0.001 0.000 1.181 93 A CA 1.545 53.578 52.037 -0.005 0.000 0.620 93 A CB -0.647 18.348 19.000 -0.009 0.000 0.819 93 A HN 0.378 nan 8.150 nan 0.000 0.442 94 A N -0.483 122.337 122.820 -0.001 0.000 2.070 94 A HA 0.031 4.347 4.320 -0.006 0.000 0.220 94 A C 2.008 179.598 177.584 0.011 0.000 1.159 94 A CA 1.146 53.183 52.037 0.001 0.000 0.656 94 A CB -0.539 18.458 19.000 -0.005 0.000 0.800 94 A HN 0.475 nan 8.150 nan 0.000 0.453 95 L N 0.649 121.884 121.223 0.021 0.000 2.353 95 L HA -0.167 4.169 4.340 -0.006 0.000 0.220 95 L C 2.803 179.694 176.870 0.035 0.000 1.133 95 L CA 1.333 56.199 54.840 0.043 0.000 0.798 95 L CB -0.361 41.732 42.059 0.058 0.000 0.922 95 L HN 0.670 nan 8.230 nan 0.000 0.445 96 S N -1.211 114.501 115.700 0.020 0.000 2.442 96 S HA -0.153 4.314 4.470 -0.006 0.000 0.236 96 S C 1.605 176.215 174.600 0.017 0.000 1.007 96 S CA 0.710 58.920 58.200 0.017 0.000 0.965 96 S CB -0.168 63.038 63.200 0.009 0.000 0.773 96 S HN 0.441 nan 8.310 nan 0.000 0.504 97 E N 1.823 122.031 120.200 0.015 0.000 2.285 97 E HA 0.224 4.570 4.350 -0.006 0.000 0.194 97 E C 0.975 177.584 176.600 0.015 0.000 0.997 97 E CA 0.553 56.959 56.400 0.011 0.000 0.845 97 E CB -0.339 29.364 29.700 0.005 0.000 0.782 97 E HN 0.704 nan 8.360 nan 0.000 0.491 98 A N 1.532 124.367 122.820 0.026 0.000 2.488 98 A HA 0.009 4.326 4.320 -0.006 0.000 0.249 98 A C 0.889 178.494 177.584 0.034 0.000 1.083 98 A CA 0.054 52.110 52.037 0.032 0.000 0.768 98 A CB 0.255 19.293 19.000 0.062 0.000 1.017 98 A HN 0.047 nan 8.150 nan 0.000 0.496 99 E N 0.981 121.196 120.200 0.024 0.000 2.190 99 E HA 0.284 4.631 4.350 -0.006 0.000 0.191 99 E C 0.608 177.227 176.600 0.031 0.000 0.978 99 E CA 0.927 57.340 56.400 0.022 0.000 0.839 99 E CB 0.243 29.951 29.700 0.013 0.000 0.787 99 E HN 0.814 nan 8.360 nan 0.000 0.473 100 A N 0.173 123.015 122.820 0.036 0.000 2.609 100 A HA 0.570 4.887 4.320 -0.006 0.000 0.291 100 A C -2.126 175.515 177.584 0.096 0.000 1.096 100 A CA -0.566 51.505 52.037 0.058 0.000 0.684 100 A CB 1.010 20.020 19.000 0.017 0.000 1.282 100 A HN 0.171 nan 8.150 nan 0.000 0.412 101 Y N 0.670 120.975 120.300 0.007 0.000 2.373 101 Y HA 0.560 5.103 4.550 -0.012 0.000 0.336 101 Y C -1.173 174.741 175.900 0.025 0.000 0.979 101 Y CA -0.683 57.429 58.100 0.020 0.000 1.080 101 Y CB 2.002 40.485 38.460 0.038 0.000 1.190 101 Y HN 0.516 nan 8.280 nan 0.000 0.446 102 V N 7.932 127.760 119.914 -0.143 0.000 2.333 102 V HA 0.279 4.396 4.120 -0.006 0.000 0.274 102 V C -0.119 176.058 176.094 0.139 0.000 1.028 102 V CA -0.576 61.735 62.300 0.019 0.000 0.851 102 V CB 0.736 32.524 31.823 -0.058 0.000 1.000 102 V HN 0.642 nan 8.190 nan 0.000 0.456 103 L N 5.042 126.432 121.223 0.279 0.000 2.371 103 L HA 0.342 4.679 4.340 -0.006 0.000 0.272 103 L C 1.179 178.150 176.870 0.167 0.000 1.124 103 L CA -0.350 54.671 54.840 0.302 0.000 0.816 103 L CB 0.968 43.165 42.059 0.230 0.000 1.129 103 L HN 0.463 nan 8.230 nan 0.000 0.448 104 I N 1.432 122.098 120.570 0.160 0.000 2.353 104 I HA 0.025 4.192 4.170 -0.006 0.000 0.248 104 I C 1.363 177.527 176.117 0.078 0.000 1.119 104 I CA 1.345 62.669 61.300 0.040 0.000 1.417 104 I CB -0.631 37.242 38.000 -0.211 0.000 1.078 104 I HN 0.913 nan 8.210 nan 0.000 0.421 105 G N -0.300 108.579 108.800 0.133 0.000 2.615 105 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.218 105 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.218 105 G C 0.298 175.263 174.900 0.109 0.000 1.339 105 G CA -0.437 44.724 45.100 0.101 0.000 0.884 105 G HN 0.304 nan 8.290 nan 0.000 0.559 106 L N -0.502 120.766 121.223 0.076 0.000 3.839 106 L HA -0.182 4.154 4.340 -0.006 0.000 0.416 106 L C 2.124 179.051 176.870 0.095 0.000 1.195 106 L CA 1.736 56.623 54.840 0.079 0.000 0.946 106 L CB -1.619 40.489 42.059 0.081 0.000 1.891 106 L HN 3.018 nan 8.230 nan 0.000 0.963 107 G N -1.376 107.468 108.800 0.073 0.000 2.205 107 G HA2 -0.418 3.539 3.960 -0.006 0.000 0.261 107 G HA3 -0.418 3.539 3.960 -0.006 0.000 0.261 107 G C 0.474 175.397 174.900 0.038 0.000 0.980 107 G CA 0.506 45.629 45.100 0.038 0.000 0.632 107 G HN 0.435 nan 8.290 nan 0.000 0.533 108 F N 1.593 121.501 119.950 -0.070 0.000 2.120 108 F HA 0.004 4.527 4.527 -0.006 0.000 0.300 108 F C 2.183 177.753 175.800 -0.384 0.000 1.095 108 F CA 2.589 60.516 58.000 -0.123 0.000 1.249 108 F CB 0.062 39.041 39.000 -0.036 0.000 0.995 108 F HN 0.300 nan 8.300 nan 0.000 0.480 109 E N -0.537 119.477 120.200 -0.310 0.000 2.474 109 E HA 0.057 4.403 4.350 -0.006 0.000 0.195 109 E C 2.121 178.373 176.600 -0.581 0.000 1.039 109 E CA 0.658 56.642 56.400 -0.695 0.000 0.881 109 E CB -0.384 29.224 29.700 -0.153 0.000 0.970 109 E HN 0.560 nan 8.360 nan 0.000 0.486 110 Q N 1.042 120.618 119.800 -0.374 0.000 2.118 110 Q HA -0.203 4.134 4.340 -0.006 0.000 0.211 110 Q C -0.280 175.560 176.000 -0.267 0.000 0.998 110 Q CA 2.281 57.941 55.803 -0.238 0.000 0.872 110 Q CB -2.496 26.150 28.738 -0.154 0.000 0.925 110 Q HN 0.278 nan 8.270 nan 0.000 0.414 111 P HA -0.136 nan 4.420 nan 0.000 0.220 111 P C 0.442 177.687 177.300 -0.092 0.000 1.148 111 P CA 1.161 64.088 63.100 -0.288 0.000 0.803 111 P CB -0.122 31.356 31.700 -0.369 0.000 0.782 112 W N -2.356 118.907 121.300 -0.063 0.000 2.998 112 W HA 0.367 5.022 4.660 -0.008 0.000 0.336 112 W C 1.592 178.056 176.519 -0.092 0.000 1.112 112 W CA -0.574 56.728 57.345 -0.072 0.000 1.682 112 W CB -1.285 28.137 29.460 -0.064 0.000 1.065 112 W HN -0.069 nan 8.180 nan 0.000 0.570 113 L N 0.950 122.194 121.223 0.034 0.000 2.013 113 L HA -0.253 4.084 4.340 -0.006 0.000 0.212 113 L C 2.478 179.340 176.870 -0.012 0.000 1.073 113 L CA 1.760 56.589 54.840 -0.019 0.000 0.753 113 L CB -0.247 41.778 42.059 -0.057 0.000 0.890 113 L HN -0.140 nan 8.230 nan 0.000 0.432 114 E N 0.090 120.290 120.200 0.001 0.000 2.110 114 E HA -0.220 4.127 4.350 -0.006 0.000 0.193 114 E C 2.092 178.695 176.600 0.005 0.000 0.988 114 E CA 1.167 57.566 56.400 -0.001 0.000 0.804 114 E CB -0.116 29.585 29.700 0.001 0.000 0.745 114 E HN 0.527 nan 8.360 nan 0.000 0.458 115 K N 0.395 120.811 120.400 0.026 0.000 2.097 115 K HA -0.013 4.303 4.320 -0.006 0.000 0.205 115 K C 2.404 179.005 176.600 0.001 0.000 1.050 115 K CA 0.664 56.963 56.287 0.019 0.000 0.938 115 K CB -0.144 32.378 32.500 0.037 0.000 0.718 115 K HN 0.079 nan 8.250 nan 0.000 0.442 116 L N 1.303 122.519 121.223 -0.011 0.000 2.017 116 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 116 L C 2.309 179.150 176.870 -0.048 0.000 1.073 116 L CA 1.478 56.280 54.840 -0.064 0.000 0.745 116 L CB -0.470 41.467 42.059 -0.204 0.000 0.894 116 L HN 0.143 nan 8.230 nan 0.000 0.432 117 K N 0.218 120.591 120.400 -0.044 0.000 2.057 117 K HA -0.145 4.172 4.320 -0.006 0.000 0.207 117 K C 2.212 178.805 176.600 -0.012 0.000 1.049 117 K CA 1.428 57.699 56.287 -0.026 0.000 0.931 117 K CB -0.283 32.203 32.500 -0.023 0.000 0.714 117 K HN 0.293 nan 8.250 nan 0.000 0.440 118 A N 1.406 124.220 122.820 -0.009 0.000 1.969 118 A HA -0.029 4.288 4.320 -0.006 0.000 0.218 118 A C 2.310 179.893 177.584 -0.003 0.000 1.169 118 A CA 1.567 53.601 52.037 -0.005 0.000 0.635 118 A CB -0.451 18.547 19.000 -0.004 0.000 0.810 118 A HN 0.321 nan 8.150 nan 0.000 0.445 119 A N -1.177 121.641 122.820 -0.003 0.000 2.014 119 A HA 0.051 4.367 4.320 -0.006 0.000 0.218 119 A C 0.925 178.513 177.584 0.007 0.000 1.163 119 A CA 1.259 53.297 52.037 0.001 0.000 0.652 119 A CB -0.125 18.876 19.000 0.002 0.000 0.808 119 A HN 0.443 nan 8.150 nan 0.000 0.449 120 N N -1.947 116.758 118.700 0.008 0.000 2.699 120 N HA 0.394 5.130 4.740 -0.006 0.000 0.271 120 N C -0.126 175.391 175.510 0.012 0.000 1.216 120 N CA 0.413 53.472 53.050 0.015 0.000 0.844 120 N CB 1.273 39.778 38.487 0.029 0.000 1.462 120 N HN 0.029 nan 8.380 nan 0.000 0.555 121 A N 2.680 125.506 122.820 0.008 0.000 2.208 121 A HA 0.081 4.398 4.320 -0.006 0.000 0.209 121 A C 1.275 178.865 177.584 0.010 0.000 1.161 121 A CA 0.527 52.568 52.037 0.007 0.000 0.782 121 A CB 0.003 19.005 19.000 0.004 0.000 0.816 121 A HN 0.653 nan 8.150 nan 0.000 0.477 122 N N 0.027 118.735 118.700 0.014 0.000 2.405 122 N HA 0.062 4.798 4.740 -0.006 0.000 0.175 122 N C 0.962 176.485 175.510 0.022 0.000 1.051 122 N CA 0.540 53.600 53.050 0.016 0.000 0.899 122 N CB -0.257 38.238 38.487 0.014 0.000 1.000 122 N HN 0.752 nan 8.380 nan 0.000 0.451 123 M N 1.011 120.629 119.600 0.031 0.000 2.239 123 M HA 0.293 4.769 4.480 -0.006 0.000 0.348 123 M C 0.216 176.544 176.300 0.047 0.000 1.239 123 M CA -0.162 55.166 55.300 0.046 0.000 1.114 123 M CB 0.279 32.923 32.600 0.073 0.000 1.641 123 M HN -0.177 nan 8.290 nan 0.000 0.453 124 K N 5.193 125.622 120.400 0.047 0.000 2.322 124 K HA 0.513 4.829 4.320 -0.006 0.000 0.283 124 K C -0.833 175.811 176.600 0.075 0.000 1.042 124 K CA -0.411 55.902 56.287 0.044 0.000 0.958 124 K CB 0.108 32.623 32.500 0.026 0.000 0.984 124 K HN 0.802 nan 8.250 nan 0.000 0.473 125 L N 3.347 124.610 121.223 0.066 0.000 2.260 125 L HA 0.420 4.757 4.340 -0.006 0.000 0.289 125 L C -0.119 176.800 176.870 0.082 0.000 1.057 125 L CA -0.623 54.273 54.840 0.094 0.000 0.811 125 L CB 0.793 42.882 42.059 0.050 0.000 1.184 125 L HN 0.629 nan 8.230 nan 0.000 0.429 126 I N 3.082 123.716 120.570 0.106 0.000 2.304 126 I HA 0.100 4.267 4.170 -0.006 0.000 0.291 126 I C 0.037 176.202 176.117 0.080 0.000 1.018 126 I CA -0.279 61.061 61.300 0.066 0.000 1.260 126 I CB 1.299 39.322 38.000 0.040 0.000 1.390 126 I HN 0.494 nan 8.210 nan 0.000 0.475 127 D N 4.811 125.244 120.400 0.056 0.000 2.422 127 D HA 0.043 4.680 4.640 -0.006 0.000 0.227 127 D C 1.218 177.542 176.300 0.040 0.000 1.190 127 D CA -0.152 53.882 54.000 0.056 0.000 0.905 127 D CB 1.028 41.852 40.800 0.040 0.000 1.034 127 D HN 0.534 nan 8.370 nan 0.000 0.507 128 S N 2.438 118.167 115.700 0.048 0.000 2.555 128 S HA -0.026 4.440 4.470 -0.006 0.000 0.230 128 S C 1.618 176.222 174.600 0.008 0.000 0.978 128 S CA 0.400 58.615 58.200 0.027 0.000 0.934 128 S CB 0.066 63.291 63.200 0.042 0.000 0.766 128 S HN 0.376 nan 8.310 nan 0.000 0.533 129 A N 1.324 124.153 122.820 0.014 0.000 2.251 129 A HA 0.204 4.520 4.320 -0.006 0.000 0.209 129 A C 1.005 178.586 177.584 -0.006 0.000 1.187 129 A CA -0.335 51.700 52.037 -0.004 0.000 0.823 129 A CB -0.620 18.384 19.000 0.006 0.000 0.846 129 A HN 0.836 nan 8.150 nan 0.000 0.486 130 Q N -0.908 118.891 119.800 -0.001 0.000 2.269 130 Q HA 0.346 4.682 4.340 -0.006 0.000 0.300 130 Q C 0.863 176.858 176.000 -0.009 0.000 1.070 130 Q CA 0.484 56.286 55.803 -0.002 0.000 0.957 130 Q CB -0.027 28.711 28.738 -0.000 0.000 1.131 130 Q HN 0.929 nan 8.270 nan 0.000 0.377 131 G N 2.578 111.375 108.800 -0.005 0.000 2.176 131 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.253 131 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.253 131 G C -0.135 174.761 174.900 -0.008 0.000 0.979 131 G CA 0.045 45.141 45.100 -0.006 0.000 0.641 131 G HN 0.595 nan 8.290 nan 0.000 0.530 132 I N 2.126 122.690 120.570 -0.011 0.000 2.365 132 I HA 0.410 4.577 4.170 -0.006 0.000 0.291 132 I C 0.749 176.872 176.117 0.011 0.000 1.004 132 I CA -0.066 61.226 61.300 -0.013 0.000 1.311 132 I CB 1.659 39.631 38.000 -0.046 0.000 1.401 132 I HN -0.002 nan 8.210 nan 0.000 0.491 133 T N 7.912 122.483 114.554 0.027 0.000 2.729 133 T HA 0.337 4.684 4.350 -0.006 0.000 0.296 133 T C -2.029 172.733 174.700 0.104 0.000 0.928 133 T CA -0.829 61.301 62.100 0.050 0.000 1.045 133 T CB 0.346 69.239 68.868 0.042 0.000 0.902 133 T HN 0.434 nan 8.240 nan 0.000 0.500 134 P HA 0.456 nan 4.420 nan 0.000 0.280 134 P C -0.632 176.778 177.300 0.184 0.000 1.272 134 P CA -0.731 62.507 63.100 0.229 0.000 0.819 134 P CB 1.196 33.003 31.700 0.179 0.000 1.122 135 L N 0.275 121.610 121.223 0.187 0.000 2.375 135 L HA 0.355 4.691 4.340 -0.006 0.000 0.268 135 L C 1.015 177.885 176.870 0.001 0.000 1.058 135 L CA -0.701 54.113 54.840 -0.043 0.000 0.803 135 L CB 0.703 42.544 42.059 -0.363 0.000 1.212 135 L HN 0.347 nan 8.230 nan 0.000 0.451 136 E N 1.927 122.110 120.200 -0.029 0.000 2.214 136 E HA 0.382 4.729 4.350 -0.006 0.000 0.274 136 E C -1.025 175.555 176.600 -0.033 0.000 0.977 136 E CA -0.620 55.775 56.400 -0.009 0.000 0.827 136 E CB 2.163 31.859 29.700 -0.007 0.000 1.130 136 E HN 0.462 nan 8.360 nan 0.000 0.394 137 M N 2.187 121.779 119.600 -0.013 0.000 2.289 137 M HA 0.144 4.621 4.480 -0.006 0.000 0.354 137 M C 0.285 176.566 176.300 -0.031 0.000 1.210 137 M CA 0.369 55.650 55.300 -0.031 0.000 1.174 137 M CB 0.465 33.059 32.600 -0.010 0.000 1.297 137 M HN 0.881 nan 8.290 nan 0.000 0.423 138 E N 2.023 122.198 120.200 -0.042 0.000 2.868 138 E HA -0.218 4.129 4.350 -0.006 0.000 0.278 138 E C 0.090 176.676 176.600 -0.023 0.000 1.009 138 E CA 1.432 57.810 56.400 -0.036 0.000 0.856 138 E CB -2.540 27.138 29.700 -0.036 0.000 1.428 138 E HN 0.820 nan 8.360 nan 0.000 0.423 175 V N -0.753 119.170 119.914 0.015 0.000 2.428 175 V HA 0.808 4.924 4.120 -0.006 0.000 0.323 175 V C 0.084 176.203 176.094 0.042 0.000 1.906 175 V CA -0.543 61.774 62.300 0.028 0.000 0.836 175 V CB -0.946 nan 31.823 nan 0.000 1.177 175 V HN 2.824 nan 8.190 nan 0.000 0.259 176 A N 0.910 123.767 122.820 0.062 0.000 2.340 176 A HA 0.635 4.952 4.320 -0.006 0.000 0.268 176 A C -0.075 177.585 177.584 0.127 0.000 1.100 176 A CA 0.583 52.675 52.037 0.092 0.000 0.803 176 A CB 0.618 19.677 19.000 0.098 0.000 1.043 176 A HN 1.659 nan 8.150 nan 0.000 0.488 177 D N 2.362 122.866 120.400 0.174 0.000 2.317 177 D HA 0.254 4.891 4.640 -0.006 0.000 0.252 177 D C -1.739 174.753 176.300 0.320 0.000 1.174 177 D CA -1.607 52.539 54.000 0.243 0.000 0.866 177 D CB 1.349 42.258 40.800 0.182 0.000 1.127 177 D HN 0.243 nan 8.370 nan 0.000 0.467 178 P HA 0.034 nan 4.420 nan 0.000 0.255 178 P C -0.160 177.066 177.300 -0.124 0.000 1.248 178 P CA 0.120 63.255 63.100 0.058 0.000 0.807 178 P CB -0.068 31.729 31.700 0.163 0.000 1.150 179 H N 0.995 120.051 119.070 -0.024 0.000 3.262 179 H HA 0.082 4.635 4.556 -0.005 0.000 0.270 179 H C 1.509 176.464 175.328 -0.622 0.000 1.431 179 H CA -0.234 55.432 56.048 -0.637 0.000 1.237 179 H CB -0.816 28.640 29.762 -0.511 0.000 1.443 179 H HN 0.134 nan 8.280 nan 0.000 0.609 180 I N -2.777 117.530 120.570 -0.439 0.000 3.291 180 I HA -0.037 4.129 4.170 -0.006 0.000 0.279 180 I C 1.454 177.504 176.117 -0.112 0.000 1.294 180 I CA -0.203 60.780 61.300 -0.527 0.000 1.428 180 I CB -1.021 36.699 38.000 -0.467 0.000 1.070 180 I HN 0.378 nan 8.210 nan 0.000 0.478 181 W N 0.418 121.738 121.300 0.034 0.000 3.180 181 W HA 0.379 5.032 4.660 -0.011 0.000 0.254 181 W C 0.727 177.555 176.519 0.515 0.000 1.318 181 W CA -0.149 57.338 57.345 0.237 0.000 1.608 181 W CB -0.927 28.656 29.460 0.205 0.000 1.124 181 W HN 0.046 nan 8.180 nan 0.000 0.694 182 L N 1.495 122.762 121.223 0.072 0.000 2.769 182 L HA 0.228 4.564 4.340 -0.006 0.000 0.240 182 L C 0.900 178.058 176.870 0.480 0.000 1.163 182 L CA -0.070 54.946 54.840 0.293 0.000 0.962 182 L CB -0.005 41.960 42.059 -0.157 0.000 1.258 182 L HN -0.028 nan 8.230 nan 0.000 0.513 183 S N 0.037 115.973 115.700 0.393 0.000 2.498 183 S HA 0.363 4.830 4.470 -0.006 0.000 0.324 183 S C -1.795 173.007 174.600 0.337 0.000 1.071 183 S CA -1.477 56.920 58.200 0.328 0.000 1.113 183 S CB 1.267 64.563 63.200 0.160 0.000 0.976 183 S HN -0.121 nan 8.310 nan 0.000 0.462 184 P HA -0.076 nan 4.420 nan 0.000 0.216 184 P C 1.378 178.748 177.300 0.118 0.000 1.150 184 P CA 1.214 64.534 63.100 0.367 0.000 0.837 184 P CB 0.056 31.952 31.700 0.327 0.000 0.786 185 T N -0.459 114.134 114.554 0.065 0.000 2.708 185 T HA -0.108 4.239 4.350 -0.006 0.000 0.266 185 T C 1.513 176.189 174.700 -0.041 0.000 1.037 185 T CA 1.242 63.336 62.100 -0.011 0.000 1.146 185 T CB -0.772 68.074 68.868 -0.037 0.000 0.865 185 T HN -0.024 nan 8.240 nan 0.000 0.435 186 L N 0.670 121.874 121.223 -0.032 0.000 2.217 186 L HA 0.063 4.400 4.340 -0.006 0.000 0.211 186 L C 2.433 179.228 176.870 -0.124 0.000 1.107 186 L CA 0.799 55.591 54.840 -0.080 0.000 0.783 186 L CB -0.760 41.228 42.059 -0.119 0.000 0.919 186 L HN 0.118 nan 8.230 nan 0.000 0.442 187 V N -0.624 119.208 119.914 -0.136 0.000 2.626 187 V HA -0.245 3.872 4.120 -0.006 0.000 0.252 187 V C 2.402 178.267 176.094 -0.382 0.000 1.067 187 V CA 1.277 63.366 62.300 -0.352 0.000 1.081 187 V CB -0.532 30.966 31.823 -0.541 0.000 0.686 187 V HN 0.452 nan 8.190 nan 0.000 0.468 188 K N -0.076 120.159 120.400 -0.275 0.000 2.074 188 K HA -0.196 4.120 4.320 -0.006 0.000 0.209 188 K C 2.388 178.881 176.600 -0.178 0.000 1.048 188 K CA 1.331 57.468 56.287 -0.249 0.000 0.926 188 K CB -0.249 32.156 32.500 -0.159 0.000 0.713 188 K HN 0.334 nan 8.250 nan 0.000 0.444 189 R N 1.223 121.639 120.500 -0.139 0.000 2.075 189 R HA -0.106 4.230 4.340 -0.006 0.000 0.232 189 R C 2.240 178.478 176.300 -0.103 0.000 1.126 189 R CA 1.424 57.465 56.100 -0.099 0.000 0.963 189 R CB -0.665 29.588 30.300 -0.078 0.000 0.858 189 R HN 0.425 nan 8.270 nan 0.000 0.435 190 Q N 0.429 120.144 119.800 -0.141 0.000 2.084 190 Q HA -0.048 4.289 4.340 -0.006 0.000 0.202 190 Q C 2.194 178.129 176.000 -0.109 0.000 0.978 190 Q CA 1.804 57.534 55.803 -0.121 0.000 0.844 190 Q CB -0.261 28.383 28.738 -0.156 0.000 0.898 190 Q HN 0.387 nan 8.270 nan 0.000 0.426 191 A N 0.421 123.143 122.820 -0.162 0.000 1.902 191 A HA -0.201 4.116 4.320 -0.006 0.000 0.217 191 A C 2.252 179.824 177.584 -0.020 0.000 1.181 191 A CA 1.925 53.928 52.037 -0.057 0.000 0.623 191 A CB -0.975 17.997 19.000 -0.046 0.000 0.818 191 A HN 0.338 nan 8.150 nan 0.000 0.443 192 T N -0.202 114.324 114.554 -0.047 0.000 2.708 192 T HA -0.131 4.216 4.350 -0.006 0.000 0.266 192 T C 2.020 176.706 174.700 -0.023 0.000 1.037 192 T CA 1.993 64.077 62.100 -0.026 0.000 1.146 192 T CB -0.578 68.268 68.868 -0.036 0.000 0.865 192 T HN 0.564 nan 8.240 nan 0.000 0.435 193 T N 2.109 116.644 114.554 -0.031 0.000 2.708 193 T HA 0.022 4.368 4.350 -0.006 0.000 0.266 193 T C 1.998 176.681 174.700 -0.028 0.000 1.037 193 T CA 0.976 63.060 62.100 -0.025 0.000 1.146 193 T CB -0.423 68.431 68.868 -0.022 0.000 0.865 193 T HN 0.326 nan 8.240 nan 0.000 0.435 194 I N 1.353 121.907 120.570 -0.026 0.000 2.179 194 I HA -0.187 3.980 4.170 -0.006 0.000 0.242 194 I C 2.936 179.006 176.117 -0.077 0.000 1.088 194 I CA 1.185 62.463 61.300 -0.037 0.000 1.357 194 I CB -0.515 37.480 38.000 -0.009 0.000 1.051 194 I HN 0.190 nan 8.210 nan 0.000 0.409 195 A N 0.852 123.642 122.820 -0.050 0.000 1.902 195 A HA -0.268 4.049 4.320 -0.006 0.000 0.217 195 A C 2.422 179.949 177.584 -0.096 0.000 1.181 195 A CA 2.002 53.998 52.037 -0.068 0.000 0.623 195 A CB -0.589 18.430 19.000 0.032 0.000 0.818 195 A HN 0.392 nan 8.150 nan 0.000 0.443 196 K N -0.373 119.998 120.400 -0.049 0.000 2.032 196 K HA -0.200 4.116 4.320 -0.006 0.000 0.209 196 K C 1.757 178.317 176.600 -0.067 0.000 1.048 196 K CA 1.681 57.945 56.287 -0.039 0.000 0.927 196 K CB -0.190 32.298 32.500 -0.021 0.000 0.712 196 K HN 0.475 nan 8.250 nan 0.000 0.441 197 E N 0.842 120.995 120.200 -0.078 0.000 2.106 197 E HA -0.145 4.201 4.350 -0.006 0.000 0.192 197 E C 2.195 178.710 176.600 -0.142 0.000 0.984 197 E CA 0.814 57.165 56.400 -0.082 0.000 0.806 197 E CB -0.081 29.585 29.700 -0.056 0.000 0.750 197 E HN 0.405 nan 8.360 nan 0.000 0.458 198 L N 0.501 121.571 121.223 -0.254 0.000 2.093 198 L HA -0.108 4.228 4.340 -0.006 0.000 0.208 198 L C 2.520 179.101 176.870 -0.483 0.000 1.085 198 L CA 0.916 55.482 54.840 -0.457 0.000 0.755 198 L CB -0.464 41.105 42.059 -0.817 0.000 0.904 198 L HN 0.061 nan 8.230 nan 0.000 0.435 199 A N -0.528 122.089 122.820 -0.338 0.000 2.015 199 A HA -0.151 4.165 4.320 -0.006 0.000 0.219 199 A C 2.153 179.733 177.584 -0.007 0.000 1.163 199 A CA 1.157 53.164 52.037 -0.049 0.000 0.646 199 A CB -0.210 18.825 19.000 0.058 0.000 0.806 199 A HN 0.317 nan 8.150 nan 0.000 0.448 200 E N -0.538 119.636 120.200 -0.044 0.000 2.152 200 E HA -0.081 4.265 4.350 -0.006 0.000 0.192 200 E C 1.650 178.242 176.600 -0.013 0.000 0.983 200 E CA 0.607 56.996 56.400 -0.017 0.000 0.818 200 E CB -0.237 29.450 29.700 -0.022 0.000 0.758 200 E HN 0.443 nan 8.360 nan 0.000 0.467 201 L N 0.741 121.942 121.223 -0.037 0.000 2.270 201 L HA -0.015 4.321 4.340 -0.006 0.000 0.210 201 L C 0.495 177.374 176.870 0.014 0.000 1.104 201 L CA 1.194 56.022 54.840 -0.019 0.000 0.804 201 L CB -0.009 42.023 42.059 -0.044 0.000 0.937 201 L HN -0.059 nan 8.230 nan 0.000 0.450 202 D N -1.976 118.449 120.400 0.042 0.000 2.735 202 D HA 0.206 4.843 4.640 -0.006 0.000 0.291 202 D C -1.933 174.466 176.300 0.166 0.000 1.205 202 D CA -1.657 52.416 54.000 0.122 0.000 0.777 202 D CB 0.846 41.769 40.800 0.205 0.000 1.234 202 D HN -0.077 nan 8.370 nan 0.000 0.520 203 P HA -0.124 nan 4.420 nan 0.000 0.217 203 P C 0.845 178.191 177.300 0.076 0.000 1.151 203 P CA 0.929 64.079 63.100 0.082 0.000 0.849 203 P CB 0.327 32.056 31.700 0.048 0.000 0.787 204 D N -1.350 119.087 120.400 0.061 0.000 2.265 204 D HA -0.100 4.537 4.640 -0.006 0.000 0.208 204 D C 0.962 177.269 176.300 0.011 0.000 0.977 204 D CA 1.003 55.022 54.000 0.032 0.000 0.871 204 D CB -0.488 40.324 40.800 0.021 0.000 0.925 204 D HN 0.270 nan 8.370 nan 0.000 0.485 205 N N 0.197 118.913 118.700 0.027 0.000 2.234 205 N HA 0.031 4.767 4.740 -0.006 0.000 0.227 205 N C 1.463 176.914 175.510 -0.099 0.000 1.151 205 N CA -0.151 52.831 53.050 -0.115 0.000 0.865 205 N CB 0.897 39.206 38.487 -0.295 0.000 1.066 205 N HN 0.194 nan 8.380 nan 0.000 0.515 206 R N 1.376 121.935 120.500 0.098 0.000 2.113 206 R HA -0.166 4.171 4.340 -0.006 0.000 0.244 206 R C 0.660 177.007 176.300 0.079 0.000 1.142 206 R CA 1.806 58.009 56.100 0.172 0.000 0.953 206 R CB 0.086 30.453 30.300 0.112 0.000 0.860 206 R HN 0.009 nan 8.270 nan 0.000 0.438 207 D N -0.124 120.281 120.400 0.008 0.000 2.144 207 D HA -0.179 4.458 4.640 -0.006 0.000 0.199 207 D C 1.896 178.173 176.300 -0.038 0.000 0.984 207 D CA 1.169 55.165 54.000 -0.006 0.000 0.834 207 D CB -0.169 40.620 40.800 -0.017 0.000 0.955 207 D HN 0.287 nan 8.370 nan 0.000 0.465 208 Q N -0.380 119.344 119.800 -0.127 0.000 2.083 208 Q HA -0.102 4.235 4.340 -0.006 0.000 0.198 208 Q C 1.887 177.790 176.000 -0.161 0.000 0.969 208 Q CA 1.244 56.937 55.803 -0.184 0.000 0.838 208 Q CB -0.445 28.115 28.738 -0.296 0.000 0.900 208 Q HN 0.455 nan 8.270 nan 0.000 0.436 209 Y N 0.642 120.941 120.300 -0.002 0.000 2.224 209 Y HA -0.182 4.373 4.550 0.009 0.000 0.289 209 Y C 2.168 178.074 175.900 0.009 0.000 1.146 209 Y CA 1.270 59.370 58.100 0.000 0.000 1.182 209 Y CB 0.095 38.555 38.460 0.000 0.000 0.983 209 Y HN 0.214 nan 8.280 nan 0.000 0.524 210 E N 0.100 120.389 120.200 0.148 0.000 2.072 210 E HA -0.192 4.155 4.350 -0.006 0.000 0.191 210 E C 2.468 179.107 176.600 0.066 0.000 0.985 210 E CA 1.056 57.512 56.400 0.094 0.000 0.801 210 E CB -0.384 29.355 29.700 0.065 0.000 0.750 210 E HN 0.487 nan 8.360 nan 0.000 0.452 211 A N 2.254 125.098 122.820 0.040 0.000 1.898 211 A HA -0.185 4.132 4.320 -0.006 0.000 0.216 211 A C 1.922 179.532 177.584 0.044 0.000 1.181 211 A CA 1.407 53.462 52.037 0.029 0.000 0.620 211 A CB -0.447 18.555 19.000 0.004 0.000 0.819 211 A HN 0.119 nan 8.150 nan 0.000 0.442 212 N N 0.166 118.892 118.700 0.043 0.000 2.166 212 N HA -0.109 4.628 4.740 -0.006 0.000 0.186 212 N C 1.660 177.236 175.510 0.109 0.000 1.019 212 N CA 1.065 54.148 53.050 0.055 0.000 0.856 212 N CB -0.508 38.003 38.487 0.040 0.000 0.993 212 N HN 0.496 nan 8.380 nan 0.000 0.426 213 L N 0.708 122.005 121.223 0.123 0.000 2.017 213 L HA -0.102 4.235 4.340 -0.006 0.000 0.208 213 L C 2.027 178.973 176.870 0.127 0.000 1.073 213 L CA 1.390 56.318 54.840 0.146 0.000 0.745 213 L CB -0.560 41.562 42.059 0.106 0.000 0.894 213 L HN 0.109 nan 8.230 nan 0.000 0.432 214 A N -0.102 122.770 122.820 0.087 0.000 1.908 214 A HA -0.212 4.105 4.320 -0.006 0.000 0.218 214 A C 2.450 180.085 177.584 0.084 0.000 1.181 214 A CA 1.855 53.931 52.037 0.065 0.000 0.627 214 A CB -0.788 18.240 19.000 0.047 0.000 0.818 214 A HN 0.581 nan 8.150 nan 0.000 0.445 215 A N -1.254 121.628 122.820 0.103 0.000 1.877 215 A HA -0.107 4.210 4.320 -0.006 0.000 0.216 215 A C 2.180 179.886 177.584 0.205 0.000 1.186 215 A CA 1.522 53.632 52.037 0.120 0.000 0.620 215 A CB -0.790 18.267 19.000 0.095 0.000 0.822 215 A HN 0.677 nan 8.150 nan 0.000 0.443 216 F N 0.326 120.294 119.950 0.030 0.000 2.171 216 F HA -0.140 4.380 4.527 -0.012 0.000 0.300 216 F C 1.946 177.775 175.800 0.049 0.000 1.090 216 F CA 1.123 59.148 58.000 0.042 0.000 1.293 216 F CB -0.043 38.964 39.000 0.012 0.000 1.013 216 F HN 0.142 nan 8.300 nan 0.000 0.486 217 L N 0.063 121.282 121.223 -0.007 0.000 2.083 217 L HA -0.221 4.115 4.340 -0.006 0.000 0.209 217 L C 2.817 179.657 176.870 -0.049 0.000 1.083 217 L CA 1.053 55.818 54.840 -0.125 0.000 0.752 217 L CB -1.051 40.968 42.059 -0.065 0.000 0.899 217 L HN 0.201 nan 8.230 nan 0.000 0.433 218 A N -0.087 122.747 122.820 0.025 0.000 1.930 218 A HA -0.194 4.123 4.320 -0.006 0.000 0.217 218 A C 2.170 179.794 177.584 0.068 0.000 1.175 218 A CA 1.450 53.512 52.037 0.042 0.000 0.627 218 A CB -0.360 18.673 19.000 0.055 0.000 0.815 218 A HN 0.437 nan 8.150 nan 0.000 0.443 219 E N -0.113 120.157 120.200 0.118 0.000 2.077 219 E HA -0.154 4.193 4.350 -0.006 0.000 0.193 219 E C 1.898 178.587 176.600 0.149 0.000 0.989 219 E CA 1.169 57.676 56.400 0.178 0.000 0.800 219 E CB -0.305 29.592 29.700 0.330 0.000 0.746 219 E HN 0.624 nan 8.360 nan 0.000 0.452 220 L N 1.005 122.254 121.223 0.044 0.000 2.083 220 L HA -0.182 4.155 4.340 -0.006 0.000 0.209 220 L C 2.562 179.466 176.870 0.057 0.000 1.083 220 L CA 0.851 55.707 54.840 0.026 0.000 0.752 220 L CB -0.241 41.697 42.059 -0.201 0.000 0.899 220 L HN 0.069 nan 8.230 nan 0.000 0.433 221 E N 0.087 120.304 120.200 0.029 0.000 2.072 221 E HA -0.210 4.137 4.350 -0.006 0.000 0.191 221 E C 2.222 178.856 176.600 0.056 0.000 0.985 221 E CA 0.871 57.293 56.400 0.037 0.000 0.801 221 E CB -0.099 29.614 29.700 0.021 0.000 0.750 221 E HN 0.327 nan 8.360 nan 0.000 0.452 222 R N 0.531 121.069 120.500 0.064 0.000 2.081 222 R HA -0.144 4.193 4.340 -0.006 0.000 0.235 222 R C 2.483 178.824 176.300 0.069 0.000 1.131 222 R CA 1.137 57.276 56.100 0.064 0.000 0.960 222 R CB -0.430 29.913 30.300 0.072 0.000 0.856 222 R HN 0.148 nan 8.270 nan 0.000 0.436 223 L N 1.884 123.165 121.223 0.096 0.000 2.046 223 L HA -0.184 4.152 4.340 -0.006 0.000 0.208 223 L C 1.983 178.899 176.870 0.076 0.000 1.077 223 L CA 2.235 57.128 54.840 0.088 0.000 0.747 223 L CB -0.901 41.242 42.059 0.140 0.000 0.896 223 L HN 0.239 nan 8.230 nan 0.000 0.432 224 N N -0.936 117.834 118.700 0.117 0.000 2.104 224 N HA -0.255 4.482 4.740 -0.006 0.000 0.190 224 N C 1.954 177.538 175.510 0.122 0.000 1.024 224 N CA 1.781 54.931 53.050 0.167 0.000 0.853 224 N CB -0.224 38.350 38.487 0.145 0.000 1.008 224 N HN 0.506 nan 8.380 nan 0.000 0.424 225 Q N -0.024 119.818 119.800 0.071 0.000 2.084 225 Q HA -0.179 4.158 4.340 -0.006 0.000 0.202 225 Q C 1.864 177.865 176.000 0.003 0.000 0.978 225 Q CA 1.380 57.208 55.803 0.042 0.000 0.844 225 Q CB -0.141 28.616 28.738 0.031 0.000 0.898 225 Q HN 0.578 nan 8.270 nan 0.000 0.426 226 E N 0.187 120.383 120.200 -0.007 0.000 2.051 226 E HA -0.181 4.166 4.350 -0.006 0.000 0.192 226 E C 2.107 178.643 176.600 -0.107 0.000 0.991 226 E CA 0.787 57.163 56.400 -0.040 0.000 0.799 226 E CB -0.010 29.677 29.700 -0.023 0.000 0.748 226 E HN 0.302 nan 8.360 nan 0.000 0.449 227 L N -0.220 120.903 121.223 -0.167 0.000 2.083 227 L HA -0.086 4.251 4.340 -0.006 0.000 0.209 227 L C 2.606 179.183 176.870 -0.488 0.000 1.083 227 L CA 1.083 55.688 54.840 -0.393 0.000 0.752 227 L CB -0.628 41.060 42.059 -0.620 0.000 0.899 227 L HN 0.286 nan 8.230 nan 0.000 0.433 228 G N -0.817 107.817 108.800 -0.277 0.000 2.422 228 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.218 228 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.218 228 G C 1.524 176.372 174.900 -0.086 0.000 1.146 228 G CA 0.279 45.322 45.100 -0.095 0.000 0.769 228 G HN 0.389 nan 8.290 nan 0.000 0.547 229 Q N -0.303 119.450 119.800 -0.079 0.000 2.079 229 Q HA 0.022 4.359 4.340 -0.006 0.000 0.200 229 Q C 2.609 178.562 176.000 -0.078 0.000 0.974 229 Q CA 0.875 56.643 55.803 -0.058 0.000 0.840 229 Q CB -0.165 28.548 28.738 -0.043 0.000 0.898 229 Q HN 0.527 nan 8.270 nan 0.000 0.430 230 I N 0.187 120.688 120.570 -0.114 0.000 2.226 230 I HA -0.258 3.908 4.170 -0.006 0.000 0.245 230 I C 1.622 177.667 176.117 -0.121 0.000 1.100 230 I CA 0.840 62.070 61.300 -0.117 0.000 1.374 230 I CB -0.031 37.882 38.000 -0.146 0.000 1.057 230 I HN 0.202 nan 8.210 nan 0.000 0.413 231 L N -0.334 120.791 121.223 -0.163 0.000 2.416 231 L HA 0.012 4.348 4.340 -0.006 0.000 0.216 231 L C 2.324 179.154 176.870 -0.067 0.000 1.098 231 L CA 1.121 55.880 54.840 -0.134 0.000 0.840 231 L CB -1.121 40.813 42.059 -0.209 0.000 0.981 231 L HN 0.203 nan 8.230 nan 0.000 0.462 232 Q N 0.247 120.017 119.800 -0.049 0.000 2.170 232 Q HA -0.073 4.263 4.340 -0.006 0.000 0.203 232 Q C -0.367 175.624 176.000 -0.015 0.000 0.976 232 Q CA 1.361 57.154 55.803 -0.017 0.000 0.858 232 Q CB -1.323 27.411 28.738 -0.006 0.000 0.907 232 Q HN 0.454 nan 8.270 nan 0.000 0.433 233 P HA 0.012 nan 4.420 nan 0.000 0.241 233 P C 0.019 177.313 177.300 -0.010 0.000 1.191 233 P CA 0.118 63.209 63.100 -0.014 0.000 0.771 233 P CB 0.070 31.760 31.700 -0.017 0.000 0.929 234 L N 1.196 122.412 121.223 -0.012 0.000 2.513 234 L HA 0.058 4.394 4.340 -0.006 0.000 0.272 234 L C -1.084 175.790 176.870 0.006 0.000 1.187 234 L CA -1.184 53.654 54.840 -0.003 0.000 0.895 234 L CB -0.146 41.910 42.059 -0.004 0.000 1.147 234 L HN -0.123 nan 8.230 nan 0.000 0.483 235 P HA -0.062 nan 4.420 nan 0.000 0.226 235 P C -0.032 177.280 177.300 0.020 0.000 1.161 235 P CA 0.478 63.585 63.100 0.012 0.000 0.804 235 P CB 0.250 31.956 31.700 0.009 0.000 0.829 236 Q N 0.129 119.946 119.800 0.027 0.000 2.331 236 Q HA 0.236 4.573 4.340 -0.006 0.000 0.257 236 Q C 0.555 176.592 176.000 0.061 0.000 0.957 236 Q CA 0.126 55.955 55.803 0.043 0.000 0.923 236 Q CB 0.601 29.367 28.738 0.047 0.000 1.212 236 Q HN -0.238 nan 8.270 nan 0.000 0.443 237 R N 1.975 122.517 120.500 0.070 0.000 2.334 237 R HA 0.254 4.590 4.340 -0.006 0.000 0.212 237 R C -0.263 176.140 176.300 0.171 0.000 0.897 237 R CA 0.223 56.381 56.100 0.097 0.000 1.056 237 R CB 0.580 30.922 30.300 0.070 0.000 1.046 237 R HN 0.451 nan 8.270 nan 0.000 0.513 238 K N 0.563 121.056 120.400 0.154 0.000 2.143 238 K HA 0.278 4.595 4.320 -0.006 0.000 0.272 238 K C -0.788 175.993 176.600 0.302 0.000 1.001 238 K CA -0.466 55.925 56.287 0.172 0.000 0.915 238 K CB 1.148 33.694 32.500 0.076 0.000 1.047 238 K HN -0.066 nan 8.250 nan 0.000 0.458 239 F N -0.349 119.645 119.950 0.073 0.000 2.601 239 F HA 0.591 5.114 4.527 -0.007 0.000 0.309 239 F C -0.980 174.901 175.800 0.134 0.000 1.089 239 F CA -1.381 56.701 58.000 0.137 0.000 0.940 239 F CB 0.949 40.042 39.000 0.156 0.000 1.273 239 F HN 0.208 nan 8.300 nan 0.000 0.450 240 I N 4.216 124.911 120.570 0.209 0.000 2.377 240 I HA 0.675 4.842 4.170 -0.006 0.000 0.293 240 I C -0.499 175.754 176.117 0.227 0.000 0.987 240 I CA -1.275 60.068 61.300 0.072 0.000 1.185 240 I CB 1.868 39.908 38.000 0.068 0.000 1.341 240 I HN 0.713 nan 8.210 nan 0.000 0.455 241 V N 2.141 122.125 119.914 0.117 0.000 3.130 241 V HA 0.443 4.560 4.120 -0.006 0.000 0.310 241 V C 0.035 176.233 176.094 0.173 0.000 1.158 241 V CA -0.628 61.822 62.300 0.251 0.000 1.029 241 V CB 2.088 34.073 31.823 0.270 0.000 1.057 241 V HN 0.717 nan 8.190 nan 0.000 0.436 242 F N 1.184 121.220 119.950 0.145 0.000 2.059 242 F HA 0.276 4.800 4.527 -0.006 0.000 0.289 242 F C 1.139 176.934 175.800 -0.009 0.000 1.128 242 F CA 1.825 59.865 58.000 0.068 0.000 1.181 242 F CB -0.209 38.851 39.000 0.099 0.000 1.012 242 F HN 0.855 nan 8.300 nan 0.000 0.473 243 H N 2.756 121.692 119.070 -0.224 0.000 2.517 243 H HA 0.313 4.865 4.556 -0.007 0.000 0.317 243 H C -2.438 172.758 175.328 -0.221 0.000 1.080 243 H CA -3.101 52.667 56.048 -0.467 0.000 1.301 243 H CB 1.008 30.336 29.762 -0.723 0.000 1.425 243 H HN -0.092 nan 8.280 nan 0.000 0.471 244 P HA 0.030 nan 4.420 nan 0.000 0.249 244 P C -0.336 176.465 177.300 -0.832 0.000 1.737 244 P CA -0.063 62.704 63.100 -0.555 0.000 1.128 244 P CB -0.181 31.254 31.700 -0.442 0.000 1.942 245 S N -0.957 114.259 115.700 -0.807 0.000 2.557 245 S HA 0.122 4.589 4.470 -0.006 0.000 0.223 245 S C 0.370 174.367 174.600 -1.006 0.000 0.969 245 S CA -0.494 56.926 58.200 -1.300 0.000 0.927 245 S CB -0.470 62.206 63.200 -0.874 0.000 0.806 245 S HN 0.334 nan 8.310 nan 0.000 0.489 246 W N 1.271 122.453 121.300 -0.197 0.000 2.926 246 W HA 0.681 5.338 4.660 -0.004 0.000 0.419 246 W C 1.760 178.344 176.519 0.108 0.000 0.993 246 W CA -0.380 56.991 57.345 0.045 0.000 2.025 246 W CB -0.072 29.530 29.460 0.237 0.000 1.152 246 W HN 0.327 nan 8.180 nan 0.000 0.659 247 A N -0.327 122.515 122.820 0.037 0.000 1.933 247 A HA -0.198 4.119 4.320 -0.006 0.000 0.218 247 A C 1.481 179.017 177.584 -0.079 0.000 1.175 247 A CA 1.476 53.465 52.037 -0.079 0.000 0.628 247 A CB -0.760 18.062 19.000 -0.297 0.000 0.814 247 A HN 0.407 nan 8.150 nan 0.000 0.444 248 Y N -1.817 118.532 120.300 0.082 0.000 2.220 248 Y HA -0.087 4.463 4.550 -0.001 0.000 0.291 248 Y C 2.132 178.100 175.900 0.114 0.000 1.129 248 Y CA 1.357 59.495 58.100 0.064 0.000 1.161 248 Y CB -0.687 37.794 38.460 0.035 0.000 0.997 248 Y HN 0.418 nan 8.280 nan 0.000 0.522 249 F N 0.597 120.705 119.950 0.263 0.000 2.126 249 F HA -0.235 4.288 4.527 -0.008 0.000 0.299 249 F C 2.298 178.240 175.800 0.236 0.000 1.096 249 F CA 1.396 59.570 58.000 0.290 0.000 1.255 249 F CB -0.528 38.758 39.000 0.476 0.000 0.997 249 F HN -0.023 nan 8.300 nan 0.000 0.479 250 A N 0.389 123.429 122.820 0.367 0.000 1.930 250 A HA -0.176 4.140 4.320 -0.006 0.000 0.217 250 A C 2.370 179.965 177.584 0.019 0.000 1.175 250 A CA 1.611 53.791 52.037 0.238 0.000 0.627 250 A CB -0.828 18.381 19.000 0.348 0.000 0.815 250 A HN 0.470 nan 8.150 nan 0.000 0.443 251 R N -0.469 120.019 120.500 -0.020 0.000 2.081 251 R HA -0.153 4.184 4.340 -0.006 0.000 0.235 251 R C 1.485 177.680 176.300 -0.176 0.000 1.131 251 R CA 1.665 57.718 56.100 -0.078 0.000 0.960 251 R CB -0.294 29.964 30.300 -0.071 0.000 0.856 251 R HN 0.435 nan 8.270 nan 0.000 0.436 252 D N -0.642 119.571 120.400 -0.312 0.000 2.123 252 D HA -0.183 4.453 4.640 -0.006 0.000 0.196 252 D C 0.641 176.445 176.300 -0.827 0.000 0.992 252 D CA 1.418 55.033 54.000 -0.642 0.000 0.833 252 D CB -0.029 40.143 40.800 -1.046 0.000 0.954 252 D HN 0.345 nan 8.370 nan 0.000 0.455 253 Y N -0.368 119.793 120.300 -0.233 0.000 2.636 253 Y HA 0.249 4.795 4.550 -0.005 0.000 0.260 253 Y C -0.095 175.721 175.900 -0.140 0.000 1.177 253 Y CA -0.684 57.277 58.100 -0.233 0.000 1.209 253 Y CB -0.994 37.216 38.460 -0.416 0.000 1.166 253 Y HN -0.127 nan 8.280 nan 0.000 0.531 254 N N 0.655 119.334 118.700 -0.035 0.000 2.714 254 N HA -0.198 4.539 4.740 -0.006 0.000 0.253 254 N C -1.144 174.393 175.510 0.046 0.000 1.024 254 N CA 0.256 53.307 53.050 0.001 0.000 0.726 254 N CB -1.278 37.210 38.487 0.002 0.000 0.908 254 N HN 0.300 nan 8.380 nan 0.000 0.542 255 L N -0.572 120.704 121.223 0.088 0.000 2.304 255 L HA 0.775 5.112 4.340 -0.006 0.000 0.268 255 L C 0.265 177.244 176.870 0.182 0.000 1.010 255 L CA -1.266 53.685 54.840 0.185 0.000 0.813 255 L CB 1.696 43.941 42.059 0.310 0.000 1.315 255 L HN -0.154 nan 8.230 nan 0.000 0.445 256 V N 1.145 121.172 119.914 0.189 0.000 2.407 256 V HA 0.244 4.361 4.120 -0.006 0.000 0.291 256 V C -0.278 175.747 176.094 -0.115 0.000 1.018 256 V CA -0.510 61.816 62.300 0.044 0.000 0.842 256 V CB 1.465 33.296 31.823 0.014 0.000 0.996 256 V HN 0.753 nan 8.190 nan 0.000 0.426 257 Q N 5.271 124.911 119.800 -0.266 0.000 2.274 257 Q HA 0.579 4.915 4.340 -0.006 0.000 0.256 257 Q C -1.205 174.541 176.000 -0.424 0.000 0.927 257 Q CA -0.411 54.966 55.803 -0.710 0.000 0.939 257 Q CB 1.226 29.687 28.738 -0.462 0.000 1.201 257 Q HN 0.744 nan 8.270 nan 0.000 0.426 258 I N 7.922 128.237 120.570 -0.425 0.000 2.359 258 I HA 0.371 4.538 4.170 -0.006 0.000 0.284 258 I C -2.187 173.804 176.117 -0.209 0.000 1.018 258 I CA -2.273 58.890 61.300 -0.229 0.000 1.173 258 I CB 1.656 39.571 38.000 -0.142 0.000 1.326 258 I HN 0.541 nan 8.210 nan 0.000 0.462 259 P HA 0.374 nan 4.420 nan 0.000 0.286 259 P C 0.392 177.584 177.300 -0.180 0.000 1.261 259 P CA -0.360 62.616 63.100 -0.207 0.000 0.821 259 P CB 2.331 33.876 31.700 -0.260 0.000 1.013 260 I N 0.376 120.824 120.570 -0.204 0.000 2.556 260 I HA -0.037 4.130 4.170 -0.006 0.000 0.251 260 I C 1.341 177.285 176.117 -0.289 0.000 1.105 260 I CA 0.463 61.674 61.300 -0.149 0.000 1.436 260 I CB -0.296 37.726 38.000 0.036 0.000 1.139 260 I HN 0.451 nan 8.210 nan 0.000 0.438 261 E N 2.691 122.486 120.200 -0.675 0.000 2.415 261 E HA 0.208 4.554 4.350 -0.006 0.000 0.262 261 E C -0.544 175.874 176.600 -0.304 0.000 1.038 261 E CA -0.391 55.642 56.400 -0.612 0.000 0.921 261 E CB 0.864 30.006 29.700 -0.931 0.000 0.950 261 E HN 0.094 nan 8.360 nan 0.000 0.438 262 V N -1.556 118.256 119.914 -0.171 0.000 2.483 262 V HA 0.637 4.754 4.120 -0.006 0.000 0.297 262 V C 0.229 176.278 176.094 -0.076 0.000 1.027 262 V CA -0.305 61.928 62.300 -0.112 0.000 0.855 262 V CB 0.244 32.027 31.823 -0.066 0.000 0.995 262 V HN 1.084 nan 8.190 nan 0.000 0.424 263 E N 2.295 122.448 120.200 -0.078 0.000 2.269 263 E HA -0.051 4.295 4.350 -0.006 0.000 0.223 263 E C 1.852 178.439 176.600 -0.022 0.000 1.244 263 E CA 1.424 57.797 56.400 -0.045 0.000 0.713 263 E CB -1.857 nan 29.700 nan 0.000 1.178 263 E HN 2.997 nan 8.360 nan 0.000 0.370 264 G N -1.617 107.160 108.800 -0.038 0.000 2.168 264 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.257 264 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.257 264 G C 0.254 175.193 174.900 0.066 0.000 0.997 264 G CA 1.423 46.537 45.100 0.024 0.000 0.708 264 G HN 1.580 nan 8.290 nan 0.000 0.520 265 Q N -0.551 119.267 119.800 0.030 0.000 2.413 265 Q HA 0.573 4.910 4.340 -0.006 0.000 0.276 265 Q C -0.072 175.984 176.000 0.093 0.000 1.099 265 Q CA -0.926 54.924 55.803 0.077 0.000 0.814 265 Q CB 1.329 30.098 28.738 0.053 0.000 1.379 265 Q HN 0.165 nan 8.270 nan 0.000 0.436 266 E N 2.560 122.864 120.200 0.173 0.000 2.436 266 E HA 0.105 4.452 4.350 -0.006 0.000 0.262 266 E C -2.324 174.347 176.600 0.119 0.000 1.063 266 E CA -0.889 55.641 56.400 0.218 0.000 0.944 266 E CB 0.489 30.300 29.700 0.186 0.000 0.950 266 E HN 0.308 nan 8.360 nan 0.000 0.444 267 P HA 0.115 nan 4.420 nan 0.000 0.274 267 P C -0.708 176.624 177.300 0.053 0.000 1.237 267 P CA -0.285 62.851 63.100 0.060 0.000 0.793 267 P CB 0.919 32.656 31.700 0.062 0.000 0.977 268 S N 0.429 116.148 115.700 0.032 0.000 2.617 268 S HA 0.263 4.729 4.470 -0.006 0.000 0.259 268 S C 1.673 176.290 174.600 0.028 0.000 1.301 268 S CA 0.116 58.332 58.200 0.027 0.000 0.984 268 S CB 0.267 63.477 63.200 0.016 0.000 0.954 268 S HN 0.552 nan 8.310 nan 0.000 0.572 269 A N 0.631 123.465 122.820 0.024 0.000 1.969 269 A HA -0.122 4.195 4.320 -0.006 0.000 0.218 269 A C 1.998 179.592 177.584 0.017 0.000 1.169 269 A CA 1.311 53.361 52.037 0.022 0.000 0.635 269 A CB -0.635 18.377 19.000 0.019 0.000 0.810 269 A HN 0.828 nan 8.150 nan 0.000 0.445 270 Q N 0.038 119.846 119.800 0.013 0.000 1.990 270 Q HA -0.151 4.185 4.340 -0.006 0.000 0.200 270 Q C 1.893 177.897 176.000 0.007 0.000 0.980 270 Q CA 1.600 57.408 55.803 0.009 0.000 0.832 270 Q CB -0.371 28.370 28.738 0.006 0.000 0.897 270 Q HN 0.736 nan 8.270 nan 0.000 0.427 271 E N 0.733 120.937 120.200 0.007 0.000 2.086 271 E HA -0.249 4.097 4.350 -0.006 0.000 0.200 271 E C 1.985 178.590 176.600 0.008 0.000 1.012 271 E CA 1.174 57.576 56.400 0.003 0.000 0.812 271 E CB -0.269 29.431 29.700 0.000 0.000 0.743 271 E HN 0.146 nan 8.360 nan 0.000 0.453 272 L N 1.346 122.580 121.223 0.018 0.000 2.013 272 L HA -0.277 4.059 4.340 -0.006 0.000 0.212 272 L C 2.517 179.397 176.870 0.017 0.000 1.073 272 L CA 2.855 57.710 54.840 0.026 0.000 0.753 272 L CB -0.733 41.346 42.059 0.035 0.000 0.890 272 L HN 0.085 nan 8.230 nan 0.000 0.432 273 K N -0.920 119.488 120.400 0.013 0.000 2.001 273 K HA -0.227 4.090 4.320 -0.006 0.000 0.208 273 K C 2.129 178.732 176.600 0.004 0.000 1.048 273 K CA 1.727 58.019 56.287 0.009 0.000 0.932 273 K CB -1.131 31.373 32.500 0.007 0.000 0.715 273 K HN 0.653 nan 8.250 nan 0.000 0.437 274 Q N -0.640 119.161 119.800 0.002 0.000 2.112 274 Q HA -0.160 4.177 4.340 -0.006 0.000 0.206 274 Q C 2.165 178.162 176.000 -0.005 0.000 0.987 274 Q CA 1.764 57.565 55.803 -0.003 0.000 0.858 274 Q CB -0.191 28.543 28.738 -0.006 0.000 0.905 274 Q HN 0.432 nan 8.270 nan 0.000 0.420 275 L N 0.432 121.653 121.223 -0.003 0.000 2.093 275 L HA -0.113 4.223 4.340 -0.006 0.000 0.208 275 L C 1.970 178.840 176.870 0.001 0.000 1.085 275 L CA 1.424 56.262 54.840 -0.004 0.000 0.755 275 L CB -0.339 41.721 42.059 0.001 0.000 0.904 275 L HN 0.307 nan 8.230 nan 0.000 0.435 276 I N -0.675 119.898 120.570 0.005 0.000 2.226 276 I HA -0.287 3.880 4.170 -0.006 0.000 0.245 276 I C 2.034 178.152 176.117 0.001 0.000 1.100 276 I CA 1.254 62.557 61.300 0.005 0.000 1.374 276 I CB -0.432 37.573 38.000 0.007 0.000 1.057 276 I HN 0.273 nan 8.210 nan 0.000 0.413 277 D N 0.399 120.799 120.400 -0.000 0.000 2.084 277 D HA -0.153 4.483 4.640 -0.006 0.000 0.194 277 D C 2.182 178.480 176.300 -0.003 0.000 0.990 277 D CA 1.755 55.754 54.000 -0.001 0.000 0.826 277 D CB -0.591 40.208 40.800 -0.002 0.000 0.971 277 D HN 0.238 nan 8.370 nan 0.000 0.453 278 T N 1.183 115.734 114.554 -0.005 0.000 2.649 278 T HA -0.236 4.110 4.350 -0.006 0.000 0.268 278 T C 1.979 176.676 174.700 -0.004 0.000 1.036 278 T CA 2.083 64.178 62.100 -0.007 0.000 1.157 278 T CB -0.379 68.481 68.868 -0.013 0.000 0.861 278 T HN 0.247 nan 8.240 nan 0.000 0.445 279 A N 1.220 124.039 122.820 -0.002 0.000 1.930 279 A HA 0.055 4.372 4.320 -0.006 0.000 0.217 279 A C 2.515 180.100 177.584 0.002 0.000 1.175 279 A CA 2.264 54.302 52.037 0.002 0.000 0.627 279 A CB -0.917 18.085 19.000 0.002 0.000 0.815 279 A HN 0.585 nan 8.150 nan 0.000 0.443 280 K N -0.935 119.465 120.400 0.000 0.000 2.031 280 K HA 0.017 4.334 4.320 -0.006 0.000 0.205 280 K C 2.081 178.682 176.600 0.000 0.000 1.049 280 K CA 2.036 58.323 56.287 -0.000 0.000 0.939 280 K CB -1.662 30.837 32.500 -0.001 0.000 0.717 280 K HN 0.771 nan 8.250 nan 0.000 0.438 281 E N 1.429 121.629 120.200 0.000 0.000 2.401 281 E HA -0.121 4.226 4.350 -0.006 0.000 0.199 281 E C 1.522 178.123 176.600 0.002 0.000 1.023 281 E CA 1.167 57.567 56.400 0.000 0.000 0.859 281 E CB -0.533 29.166 29.700 -0.001 0.000 0.780 281 E HN 0.657 nan 8.360 nan 0.000 0.523 282 N N 0.428 119.131 118.700 0.005 0.000 2.177 282 N HA 0.001 4.738 4.740 -0.006 0.000 0.218 282 N C -0.366 175.152 175.510 0.013 0.000 1.182 282 N CA 0.138 53.194 53.050 0.010 0.000 0.882 282 N CB 0.628 39.123 38.487 0.013 0.000 1.052 282 N HN 0.309 nan 8.380 nan 0.000 0.519 283 N N 1.140 119.845 118.700 0.008 0.000 2.721 283 N HA -0.185 4.551 4.740 -0.006 0.000 0.249 283 N C -0.457 175.059 175.510 0.009 0.000 1.072 283 N CA 0.573 53.627 53.050 0.006 0.000 0.710 283 N CB -1.471 37.020 38.487 0.007 0.000 0.993 283 N HN 0.396 nan 8.380 nan 0.000 0.547 284 L N 0.059 121.288 121.223 0.011 0.000 2.453 284 L HA 0.031 4.368 4.340 -0.006 0.000 0.272 284 L C 1.835 178.700 176.870 -0.008 0.000 1.182 284 L CA 0.321 55.170 54.840 0.014 0.000 0.858 284 L CB 0.500 42.573 42.059 0.023 0.000 1.120 284 L HN 0.015 nan 8.230 nan 0.000 0.474 285 T N 2.296 116.841 114.554 -0.015 0.000 3.037 285 T HA 0.211 4.557 4.350 -0.006 0.000 0.251 285 T C 0.173 174.818 174.700 -0.091 0.000 1.079 285 T CA 0.425 62.502 62.100 -0.039 0.000 1.067 285 T CB 0.050 68.904 68.868 -0.023 0.000 0.948 285 T HN 0.415 nan 8.240 nan 0.000 0.496 286 M N 0.682 120.195 119.600 -0.145 0.000 2.520 286 M HA 0.535 5.012 4.480 -0.006 0.000 0.283 286 M C -2.229 173.839 176.300 -0.387 0.000 1.237 286 M CA -0.603 54.511 55.300 -0.310 0.000 0.885 286 M CB 2.180 34.499 32.600 -0.468 0.000 1.727 286 M HN -0.263 nan 8.290 nan 0.000 0.468 287 V N 3.714 123.379 119.914 -0.415 0.000 2.540 287 V HA 0.583 4.700 4.120 -0.006 0.000 0.302 287 V C -1.149 174.734 176.094 -0.352 0.000 1.035 287 V CA -0.548 61.595 62.300 -0.262 0.000 0.873 287 V CB 1.711 33.488 31.823 -0.077 0.000 0.992 287 V HN 0.730 nan 8.190 nan 0.000 0.428 288 F N 2.081 122.095 119.950 0.108 0.000 2.425 288 F HA 0.823 5.347 4.527 -0.004 0.000 0.331 288 F C 0.933 176.838 175.800 0.176 0.000 1.085 288 F CA -0.182 57.890 58.000 0.119 0.000 1.028 288 F CB 1.980 41.049 39.000 0.115 0.000 1.177 288 F HN 0.617 nan 8.300 nan 0.000 0.487 289 G N 1.102 110.129 108.800 0.378 0.000 2.816 289 G HA2 0.684 4.641 3.960 -0.006 0.000 0.288 289 G HA3 0.684 4.641 3.960 -0.006 0.000 0.288 289 G C -1.811 173.322 174.900 0.388 0.000 1.334 289 G CA -0.637 44.670 45.100 0.344 0.000 0.978 289 G HN 0.513 nan 8.290 nan 0.000 0.493 290 E N -1.218 119.235 120.200 0.422 0.000 2.288 290 E HA 0.414 4.760 4.350 -0.006 0.000 0.268 290 E C 0.888 177.694 176.600 0.343 0.000 0.885 290 E CA -0.562 56.116 56.400 0.463 0.000 0.767 290 E CB 1.986 32.103 29.700 0.695 0.000 1.220 290 E HN 0.396 nan 8.360 nan 0.000 0.427 291 T N 0.781 115.482 114.554 0.246 0.000 2.803 291 T HA -0.201 4.146 4.350 -0.006 0.000 0.269 291 T C 1.214 175.948 174.700 0.055 0.000 1.052 291 T CA 1.200 63.380 62.100 0.132 0.000 1.136 291 T CB -0.104 68.822 68.868 0.096 0.000 0.864 291 T HN 0.335 nan 8.240 nan 0.000 0.467 292 Q N 0.051 119.856 119.800 0.008 0.000 2.451 292 Q HA 0.320 4.657 4.340 -0.006 0.000 0.206 292 Q C -0.384 175.262 176.000 -0.590 0.000 0.947 292 Q CA 0.438 56.048 55.803 -0.322 0.000 0.937 292 Q CB -0.095 28.343 28.738 -0.502 0.000 1.025 292 Q HN 0.561 nan 8.270 nan 0.000 0.511 293 F N -1.607 118.391 119.950 0.080 0.000 2.593 293 F HA 0.417 4.940 4.527 -0.007 0.000 0.320 293 F C 0.362 176.096 175.800 -0.110 0.000 1.060 293 F CA -1.630 56.384 58.000 0.023 0.000 0.940 293 F CB 1.283 40.367 39.000 0.140 0.000 1.268 293 F HN -0.372 nan 8.300 nan 0.000 0.475 294 S N -0.040 115.650 115.700 -0.018 0.000 2.560 294 S HA 0.121 4.588 4.470 -0.006 0.000 0.284 294 S C 0.875 175.322 174.600 -0.254 0.000 1.327 294 S CA 0.171 58.301 58.200 -0.116 0.000 1.055 294 S CB 0.360 63.489 63.200 -0.117 0.000 0.868 294 S HN 0.828 nan 8.310 nan 0.000 0.506 295 T N 1.944 116.421 114.554 -0.130 0.000 3.145 295 T HA 0.245 4.591 4.350 -0.006 0.000 0.255 295 T C 1.362 176.007 174.700 -0.091 0.000 1.039 295 T CA -0.228 61.807 62.100 -0.108 0.000 0.928 295 T CB -0.018 68.846 68.868 -0.008 0.000 1.029 295 T HN 0.692 nan 8.240 nan 0.000 0.554 296 K N 2.207 122.545 120.400 -0.105 0.000 2.020 296 K HA -0.193 4.123 4.320 -0.006 0.000 0.212 296 K C 2.384 178.969 176.600 -0.025 0.000 1.050 296 K CA 2.098 58.355 56.287 -0.051 0.000 0.929 296 K CB -0.352 32.124 32.500 -0.041 0.000 0.714 296 K HN 0.547 nan 8.250 nan 0.000 0.443 297 S N -0.287 115.398 115.700 -0.025 0.000 2.428 297 S HA -0.033 4.433 4.470 -0.006 0.000 0.230 297 S C 2.004 176.650 174.600 0.077 0.000 1.014 297 S CA 1.149 59.383 58.200 0.057 0.000 0.957 297 S CB 0.058 63.345 63.200 0.145 0.000 0.784 297 S HN 0.187 nan 8.310 nan 0.000 0.499 298 S N 2.226 117.970 115.700 0.074 0.000 2.368 298 S HA -0.086 4.381 4.470 -0.006 0.000 0.225 298 S C 1.873 176.494 174.600 0.035 0.000 1.030 298 S CA 1.284 59.536 58.200 0.087 0.000 0.999 298 S CB -0.333 62.930 63.200 0.105 0.000 0.844 298 S HN 0.654 nan 8.310 nan 0.000 0.459 299 E N 1.269 121.479 120.200 0.017 0.000 2.072 299 E HA -0.074 4.273 4.350 -0.006 0.000 0.191 299 E C 2.339 178.943 176.600 0.006 0.000 0.985 299 E CA 0.983 57.385 56.400 0.004 0.000 0.801 299 E CB -0.230 29.469 29.700 -0.000 0.000 0.750 299 E HN 0.511 nan 8.360 nan 0.000 0.452 300 A N 0.939 123.767 122.820 0.014 0.000 1.898 300 A HA -0.156 4.160 4.320 -0.006 0.000 0.216 300 A C 2.055 179.648 177.584 0.015 0.000 1.181 300 A CA 1.031 53.077 52.037 0.015 0.000 0.620 300 A CB -0.324 18.688 19.000 0.021 0.000 0.819 300 A HN 0.075 nan 8.150 nan 0.000 0.442 301 I N 0.350 120.934 120.570 0.023 0.000 2.226 301 I HA -0.189 3.978 4.170 -0.006 0.000 0.245 301 I C 2.871 178.991 176.117 0.004 0.000 1.100 301 I CA 1.067 62.379 61.300 0.019 0.000 1.374 301 I CB -0.986 37.033 38.000 0.032 0.000 1.057 301 I HN 0.303 nan 8.210 nan 0.000 0.413 302 A N 0.310 123.128 122.820 -0.004 0.000 1.902 302 A HA -0.129 4.187 4.320 -0.006 0.000 0.217 302 A C 2.512 180.086 177.584 -0.017 0.000 1.181 302 A CA 1.966 53.989 52.037 -0.022 0.000 0.623 302 A CB -1.060 17.918 19.000 -0.036 0.000 0.818 302 A HN 0.403 nan 8.150 nan 0.000 0.443 303 A N -0.724 122.090 122.820 -0.009 0.000 1.969 303 A HA -0.114 4.203 4.320 -0.006 0.000 0.218 303 A C 1.968 179.549 177.584 -0.005 0.000 1.169 303 A CA 1.502 53.535 52.037 -0.007 0.000 0.635 303 A CB -0.327 18.671 19.000 -0.003 0.000 0.810 303 A HN 0.520 nan 8.150 nan 0.000 0.445 304 E N -0.332 119.867 120.200 -0.002 0.000 2.158 304 E HA -0.051 4.296 4.350 -0.006 0.000 0.191 304 E C 1.623 178.221 176.600 -0.002 0.000 0.982 304 E CA 1.291 57.691 56.400 -0.000 0.000 0.823 304 E CB -0.078 29.624 29.700 0.004 0.000 0.766 304 E HN 0.900 nan 8.360 nan 0.000 0.468 305 I N -3.540 117.027 120.570 -0.005 0.000 3.941 305 I HA 0.406 4.573 4.170 -0.006 0.000 0.335 305 I C 0.820 176.930 176.117 -0.011 0.000 1.402 305 I CA 0.296 61.592 61.300 -0.007 0.000 1.112 305 I CB 0.423 38.419 38.000 -0.006 0.000 1.043 305 I HN -0.002 nan 8.210 nan 0.000 0.395 306 G N 1.709 110.501 108.800 -0.013 0.000 2.225 306 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.264 306 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.264 306 G C 0.084 174.969 174.900 -0.025 0.000 1.060 306 G CA 0.158 45.248 45.100 -0.016 0.000 0.833 306 G HN 0.988 nan 8.290 nan 0.000 0.498 307 A N -1.161 121.639 122.820 -0.034 0.000 2.344 307 A HA 1.043 5.359 4.320 -0.006 0.000 0.307 307 A C 0.781 178.326 177.584 -0.064 0.000 1.151 307 A CA 0.273 52.277 52.037 -0.054 0.000 0.842 307 A CB 1.296 20.254 19.000 -0.069 0.000 1.350 307 A HN 1.718 nan 8.150 nan 0.000 0.459 308 G N -1.534 107.212 108.800 -0.091 0.000 2.552 308 G HA2 0.547 4.504 3.960 -0.006 0.000 0.318 308 G HA3 0.547 4.504 3.960 -0.006 0.000 0.318 308 G C -1.278 173.542 174.900 -0.133 0.000 1.240 308 G CA -0.445 44.600 45.100 -0.091 0.000 1.002 308 G HN 0.919 nan 8.290 nan 0.000 0.493 309 V N 0.859 120.710 119.914 -0.105 0.000 2.483 309 V HA 0.458 4.574 4.120 -0.006 0.000 0.297 309 V C -0.634 175.419 176.094 -0.069 0.000 1.027 309 V CA -0.648 61.591 62.300 -0.102 0.000 0.855 309 V CB 1.438 33.238 31.823 -0.037 0.000 0.995 309 V HN 0.717 nan 8.190 nan 0.000 0.424 310 E N 3.859 124.010 120.200 -0.081 0.000 2.336 310 E HA 0.605 4.951 4.350 -0.006 0.000 0.267 310 E C -1.271 175.479 176.600 0.249 0.000 0.906 310 E CA -0.809 55.645 56.400 0.091 0.000 0.781 310 E CB 3.199 33.008 29.700 0.180 0.000 1.261 310 E HN 0.440 nan 8.360 nan 0.000 0.436 311 L N 2.204 123.558 121.223 0.219 0.000 2.322 311 L HA 0.494 4.830 4.340 -0.006 0.000 0.279 311 L C -0.327 176.665 176.870 0.203 0.000 1.036 311 L CA -0.613 54.360 54.840 0.222 0.000 0.807 311 L CB 0.770 42.921 42.059 0.153 0.000 1.226 311 L HN 0.240 nan 8.230 nan 0.000 0.433 312 L N 2.358 123.715 121.223 0.224 0.000 2.362 312 L HA 0.453 4.790 4.340 -0.006 0.000 0.271 312 L C -0.888 176.176 176.870 0.323 0.000 1.002 312 L CA -0.594 54.328 54.840 0.138 0.000 0.818 312 L CB 2.281 44.313 42.059 -0.045 0.000 1.298 312 L HN 0.479 nan 8.230 nan 0.000 0.420 313 D N 4.128 124.716 120.400 0.312 0.000 2.461 313 D HA 0.254 4.890 4.640 -0.006 0.000 0.240 313 D C -1.712 174.823 176.300 0.391 0.000 1.094 313 D CA -1.900 52.288 54.000 0.314 0.000 0.868 313 D CB 1.845 42.759 40.800 0.190 0.000 1.062 313 D HN 0.194 nan 8.370 nan 0.000 0.530 314 P HA -0.025 nan 4.420 nan 0.000 0.230 314 P C 0.928 178.488 177.300 0.432 0.000 1.158 314 P CA 0.401 63.647 63.100 0.244 0.000 0.769 314 P CB 0.551 32.288 31.700 0.062 0.000 0.807 315 L N -1.169 120.234 121.223 0.301 0.000 2.818 315 L HA 0.357 4.693 4.340 -0.006 0.000 0.243 315 L C 0.965 177.895 176.870 0.100 0.000 1.185 315 L CA -0.689 54.252 54.840 0.168 0.000 0.988 315 L CB -0.167 41.936 42.059 0.074 0.000 1.292 315 L HN -0.172 nan 8.230 nan 0.000 0.519 316 A N 0.447 123.356 122.820 0.148 0.000 2.540 316 A HA 0.359 4.676 4.320 -0.006 0.000 0.239 316 A C 1.396 179.027 177.584 0.078 0.000 1.061 316 A CA 0.730 52.825 52.037 0.097 0.000 0.758 316 A CB 0.577 19.634 19.000 0.094 0.000 0.991 316 A HN 0.406 nan 8.150 nan 0.000 0.502 317 A N 1.656 124.501 122.820 0.040 0.000 2.016 317 A HA 0.066 4.383 4.320 -0.006 0.000 0.217 317 A C 1.103 178.742 177.584 0.092 0.000 1.162 317 A CA 1.312 53.371 52.037 0.038 0.000 0.662 317 A CB -0.170 18.840 19.000 0.018 0.000 0.812 317 A HN 0.773 nan 8.150 nan 0.000 0.450 318 D N -1.135 119.306 120.400 0.068 0.000 2.713 318 D HA 0.132 4.769 4.640 -0.006 0.000 0.229 318 D C 0.681 176.942 176.300 -0.065 0.000 1.136 318 D CA -0.683 53.350 54.000 0.056 0.000 1.010 318 D CB -0.573 40.262 40.800 0.059 0.000 1.084 318 D HN 0.465 nan 8.370 nan 0.000 0.495 319 W N 1.997 123.006 121.300 -0.486 0.000 2.318 319 W HA -0.258 4.404 4.660 0.003 0.000 0.313 319 W C 2.266 178.610 176.519 -0.293 0.000 1.221 319 W CA 1.837 58.924 57.345 -0.431 0.000 1.266 319 W CB -0.302 28.843 29.460 -0.525 0.000 1.150 319 W HN 0.240 nan 8.180 nan 0.000 0.496 320 S N -0.385 115.119 115.700 -0.327 0.000 2.355 320 S HA -0.204 4.263 4.470 -0.006 0.000 0.222 320 S C 2.201 176.687 174.600 -0.190 0.000 1.031 320 S CA 2.236 60.305 58.200 -0.217 0.000 0.993 320 S CB -1.045 62.272 63.200 0.195 0.000 0.859 320 S HN 0.408 nan 8.310 nan 0.000 0.453 321 S N 1.494 117.141 115.700 -0.088 0.000 2.402 321 S HA -0.092 4.374 4.470 -0.006 0.000 0.229 321 S C 1.877 176.412 174.600 -0.109 0.000 1.021 321 S CA 1.288 59.450 58.200 -0.063 0.000 0.974 321 S CB -0.986 62.212 63.200 -0.004 0.000 0.800 321 S HN 0.703 nan 8.310 nan 0.000 0.484 322 N N 1.405 120.024 118.700 -0.135 0.000 2.120 322 N HA -0.048 4.688 4.740 -0.006 0.000 0.188 322 N C 1.895 177.286 175.510 -0.199 0.000 1.024 322 N CA 1.395 54.370 53.050 -0.126 0.000 0.852 322 N CB -0.265 38.177 38.487 -0.076 0.000 1.003 322 N HN 0.445 nan 8.380 nan 0.000 0.424 323 L N 1.009 122.038 121.223 -0.323 0.000 2.083 323 L HA -0.140 4.196 4.340 -0.006 0.000 0.209 323 L C 2.408 179.140 176.870 -0.231 0.000 1.083 323 L CA 1.170 55.812 54.840 -0.330 0.000 0.752 323 L CB -0.219 41.556 42.059 -0.473 0.000 0.899 323 L HN 0.198 nan 8.230 nan 0.000 0.433 324 K N -0.264 120.021 120.400 -0.192 0.000 2.097 324 K HA -0.104 4.212 4.320 -0.006 0.000 0.205 324 K C 2.193 178.707 176.600 -0.145 0.000 1.050 324 K CA 1.211 57.413 56.287 -0.142 0.000 0.938 324 K CB -0.186 32.254 32.500 -0.100 0.000 0.718 324 K HN 0.255 nan 8.250 nan 0.000 0.442 325 A N 1.183 123.918 122.820 -0.141 0.000 1.933 325 A HA -0.118 4.198 4.320 -0.006 0.000 0.218 325 A C 2.375 179.841 177.584 -0.196 0.000 1.175 325 A CA 1.312 53.271 52.037 -0.129 0.000 0.628 325 A CB -0.652 18.292 19.000 -0.094 0.000 0.814 325 A HN 0.059 nan 8.150 nan 0.000 0.444 326 V N -0.152 119.589 119.914 -0.290 0.000 2.295 326 V HA -0.272 3.844 4.120 -0.006 0.000 0.246 326 V C 3.063 178.876 176.094 -0.468 0.000 1.049 326 V CA 2.023 64.024 62.300 -0.498 0.000 1.024 326 V CB -1.206 30.145 31.823 -0.786 0.000 0.648 326 V HN 0.625 nan 8.190 nan 0.000 0.447 327 A N -0.885 121.757 122.820 -0.297 0.000 1.902 327 A HA -0.286 4.030 4.320 -0.006 0.000 0.217 327 A C 2.165 179.634 177.584 -0.193 0.000 1.181 327 A CA 1.946 53.868 52.037 -0.193 0.000 0.623 327 A CB -0.493 18.421 19.000 -0.143 0.000 0.818 327 A HN 0.630 nan 8.150 nan 0.000 0.443 328 Q N -0.439 119.266 119.800 -0.160 0.000 2.124 328 Q HA -0.169 4.168 4.340 -0.006 0.000 0.202 328 Q C 2.084 178.031 176.000 -0.090 0.000 0.977 328 Q CA 1.665 57.402 55.803 -0.109 0.000 0.850 328 Q CB -0.186 28.502 28.738 -0.084 0.000 0.901 328 Q HN 0.632 nan 8.270 nan 0.000 0.429 329 K N 0.102 120.431 120.400 -0.118 0.000 2.057 329 K HA -0.158 4.159 4.320 -0.006 0.000 0.207 329 K C 1.864 178.482 176.600 0.029 0.000 1.049 329 K CA 1.053 57.326 56.287 -0.024 0.000 0.931 329 K CB -0.016 32.460 32.500 -0.040 0.000 0.714 329 K HN 0.090 nan 8.250 nan 0.000 0.440 330 I N 0.942 121.396 120.570 -0.195 0.000 2.252 330 I HA -0.190 3.976 4.170 -0.006 0.000 0.245 330 I C 2.285 178.373 176.117 -0.049 0.000 1.102 330 I CA 1.123 62.320 61.300 -0.172 0.000 1.385 330 I CB -0.734 36.975 38.000 -0.485 0.000 1.064 330 I HN 0.080 nan 8.210 nan 0.000 0.414 331 A N 0.581 123.352 122.820 -0.082 0.000 1.902 331 A HA -0.210 4.107 4.320 -0.006 0.000 0.217 331 A C 2.123 179.701 177.584 -0.010 0.000 1.181 331 A CA 1.898 53.906 52.037 -0.049 0.000 0.623 331 A CB -0.788 18.172 19.000 -0.066 0.000 0.818 331 A HN 0.429 nan 8.150 nan 0.000 0.443 332 N N 0.460 119.160 118.700 0.000 0.000 2.223 332 N HA -0.090 4.647 4.740 -0.006 0.000 0.185 332 N C 1.705 177.231 175.510 0.027 0.000 1.016 332 N CA 1.516 54.573 53.050 0.012 0.000 0.863 332 N CB -0.498 37.998 38.487 0.015 0.000 0.983 332 N HN 0.496 nan 8.380 nan 0.000 0.429 333 A N 0.490 123.348 122.820 0.064 0.000 2.016 333 A HA 0.045 4.361 4.320 -0.006 0.000 0.217 333 A C 1.670 179.283 177.584 0.048 0.000 1.162 333 A CA 0.804 52.875 52.037 0.058 0.000 0.662 333 A CB -0.299 18.774 19.000 0.122 0.000 0.812 333 A HN 0.360 nan 8.150 nan 0.000 0.450 334 N N -0.076 118.655 118.700 0.052 0.000 2.280 334 N HA 0.157 4.894 4.740 -0.006 0.000 0.192 334 N C 0.875 176.398 175.510 0.022 0.000 1.109 334 N CA 0.304 53.380 53.050 0.043 0.000 0.855 334 N CB 0.153 38.669 38.487 0.050 0.000 0.974 334 N HN 0.528 nan 8.380 nan 0.000 0.482 335 S N 0.000 115.708 115.700 0.013 0.000 2.498 335 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 335 S CA 0.000 58.203 58.200 0.004 0.000 1.107 335 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517