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 1oir_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALXKIRLXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.444 32.600 -0.260 0.000 1.302 2 E N 0.653 120.828 120.200 -0.043 0.000 2.333 2 E HA -0.105 4.246 4.350 0.003 0.000 0.198 2 E C 0.581 177.129 176.600 -0.086 0.000 1.007 2 E CA 1.683 58.052 56.400 -0.051 0.000 0.845 2 E CB -0.595 29.076 29.700 -0.049 0.000 0.766 2 E HN 0.646 nan 8.360 nan 0.000 0.507 3 N N -0.222 118.402 118.700 -0.127 0.000 2.467 3 N HA 0.101 4.843 4.740 0.003 0.000 0.184 3 N C -0.666 174.492 175.510 -0.586 0.000 1.106 3 N CA 0.307 53.153 53.050 -0.342 0.000 0.892 3 N CB 0.024 38.218 38.487 -0.488 0.000 0.969 3 N HN 0.053 nan 8.380 nan 0.000 0.454 4 F N 0.551 120.439 119.950 -0.103 0.000 2.493 4 F HA 0.316 4.844 4.527 0.003 0.000 0.329 4 F C 0.185 175.930 175.800 -0.092 0.000 1.126 4 F CA -1.171 56.774 58.000 -0.091 0.000 0.937 4 F CB 1.662 40.603 39.000 -0.099 0.000 1.146 4 F HN -0.180 nan 8.300 nan 0.000 0.442 5 Q N 4.743 124.584 119.800 0.068 0.000 2.337 5 Q HA 0.234 4.576 4.340 0.003 0.000 0.255 5 Q C -0.742 175.272 176.000 0.024 0.000 0.997 5 Q CA -0.589 55.223 55.803 0.016 0.000 0.925 5 Q CB 0.600 29.331 28.738 -0.013 0.000 1.212 5 Q HN 0.529 nan 8.270 nan 0.000 0.436 6 K N 3.120 123.499 120.400 -0.035 0.000 2.416 6 K HA 0.040 4.361 4.320 0.003 0.000 0.283 6 K C 0.339 176.919 176.600 -0.033 0.000 1.037 6 K CA -0.342 55.895 56.287 -0.084 0.000 0.995 6 K CB 1.240 33.555 32.500 -0.310 0.000 0.938 6 K HN 0.473 nan 8.250 nan 0.000 0.475 7 V N 2.389 122.308 119.914 0.009 0.000 2.436 7 V HA -0.095 4.027 4.120 0.003 0.000 0.240 7 V C 0.525 176.646 176.094 0.046 0.000 1.040 7 V CA 1.167 63.471 62.300 0.007 0.000 1.052 7 V CB -0.277 31.527 31.823 -0.032 0.000 0.707 7 V HN 0.962 nan 8.190 nan 0.000 0.469 8 E N -0.575 119.692 120.200 0.110 0.000 2.401 8 E HA 0.304 4.656 4.350 0.003 0.000 0.280 8 E C -1.057 175.714 176.600 0.285 0.000 1.039 8 E CA -0.899 55.599 56.400 0.163 0.000 0.814 8 E CB 1.596 31.352 29.700 0.093 0.000 1.275 8 E HN 0.079 nan 8.360 nan 0.000 0.448 9 K N 2.286 122.843 120.400 0.261 0.000 2.383 9 K HA 0.182 4.504 4.320 0.003 0.000 0.286 9 K C 0.841 177.456 176.600 0.026 0.000 1.051 9 K CA -0.119 56.210 56.287 0.071 0.000 0.974 9 K CB 0.342 32.839 32.500 -0.005 0.000 0.968 9 K HN 0.659 nan 8.250 nan 0.000 0.475 10 I N 0.596 121.164 120.570 -0.003 0.000 3.708 10 I HA 0.363 4.534 4.170 0.003 0.000 0.302 10 I C 0.733 176.837 176.117 -0.022 0.000 1.255 10 I CA -0.166 61.151 61.300 0.027 0.000 1.362 10 I CB 0.481 38.546 38.000 0.109 0.000 1.100 10 I HN 0.721 nan 8.210 nan 0.000 0.434 11 G N 1.244 110.003 108.800 -0.069 0.000 2.336 11 G HA2 0.287 4.249 3.960 0.003 0.000 0.286 11 G HA3 0.287 4.249 3.960 0.003 0.000 0.286 11 G C -1.876 172.991 174.900 -0.056 0.000 1.269 11 G CA -0.721 44.344 45.100 -0.059 0.000 0.873 11 G HN 0.251 nan 8.290 nan 0.000 0.494 12 E N -0.252 119.943 120.200 -0.007 0.000 2.244 12 E HA 0.536 4.888 4.350 0.003 0.000 0.260 12 E C 0.255 176.909 176.600 0.090 0.000 0.884 12 E CA -0.643 55.818 56.400 0.102 0.000 0.777 12 E CB 2.107 31.840 29.700 0.055 0.000 1.197 12 E HN 0.758 nan 8.360 nan 0.000 0.416 13 G N 0.953 109.824 108.800 0.118 0.000 2.525 13 G HA2 0.101 4.063 3.960 0.003 0.000 0.287 13 G HA3 0.101 4.063 3.960 0.003 0.000 0.287 13 G C 0.734 175.653 174.900 0.032 0.000 1.350 13 G CA -0.285 44.830 45.100 0.025 0.000 1.039 13 G HN 0.392 nan 8.290 nan 0.000 0.513 14 T N -0.733 113.716 114.554 -0.175 0.000 2.867 14 T HA -0.071 4.281 4.350 0.003 0.000 0.268 14 T C 1.666 176.125 174.700 -0.402 0.000 1.057 14 T CA 1.680 63.536 62.100 -0.407 0.000 1.136 14 T CB -0.275 68.111 68.868 -0.802 0.000 0.874 14 T HN 0.478 nan 8.240 nan 0.000 0.466 15 Y N 0.004 120.296 120.300 -0.014 0.000 2.535 15 Y HA 0.502 5.054 4.550 0.004 0.000 0.266 15 Y C 1.432 177.022 175.900 -0.517 0.000 1.088 15 Y CA -0.367 57.615 58.100 -0.196 0.000 1.285 15 Y CB 0.803 39.125 38.460 -0.230 0.000 1.166 15 Y HN 0.253 nan 8.280 nan 0.000 0.525 16 G N -0.591 107.866 108.800 -0.571 0.000 2.550 16 G HA2 0.370 4.332 3.960 0.003 0.000 0.293 16 G HA3 0.370 4.332 3.960 0.003 0.000 0.293 16 G C -1.881 172.574 174.900 -0.743 0.000 1.402 16 G CA -0.758 43.645 45.100 -1.162 0.000 0.784 16 G HN -0.156 nan 8.290 nan 0.000 0.482 17 V N -0.500 119.078 119.914 -0.560 0.000 2.811 17 V HA 0.528 4.649 4.120 0.003 0.000 0.302 17 V C -0.093 175.880 176.094 -0.202 0.000 1.063 17 V CA -0.031 62.143 62.300 -0.211 0.000 1.088 17 V CB 1.283 32.995 31.823 -0.185 0.000 0.982 17 V HN 0.629 nan 8.190 nan 0.000 0.485 18 V N 7.023 126.799 119.914 -0.231 0.000 2.487 18 V HA 0.493 4.614 4.120 0.003 0.000 0.298 18 V C -1.007 174.953 176.094 -0.224 0.000 1.028 18 V CA -0.644 61.585 62.300 -0.119 0.000 0.860 18 V CB 1.499 33.310 31.823 -0.019 0.000 0.991 18 V HN 0.814 nan 8.190 nan 0.000 0.427 19 Y N 2.255 122.606 120.300 0.086 0.000 2.468 19 Y HA 0.496 5.046 4.550 0.001 0.000 0.342 19 Y C 0.352 176.306 175.900 0.090 0.000 1.021 19 Y CA -0.763 57.382 58.100 0.076 0.000 1.079 19 Y CB 1.907 40.401 38.460 0.056 0.000 1.226 19 Y HN 0.499 nan 8.280 nan 0.000 0.460 20 K N 2.094 122.637 120.400 0.239 0.000 2.298 20 K HA 0.727 5.049 4.320 0.003 0.000 0.280 20 K C -1.002 175.635 176.600 0.062 0.000 1.032 20 K CA -0.108 56.232 56.287 0.089 0.000 0.958 20 K CB 0.432 32.884 32.500 -0.080 0.000 0.978 20 K HN 0.806 nan 8.250 nan 0.000 0.472 21 A N 3.989 126.823 122.820 0.024 0.000 2.594 21 A HA 0.568 4.890 4.320 0.003 0.000 0.291 21 A C -1.462 176.167 177.584 0.076 0.000 1.105 21 A CA -0.880 51.201 52.037 0.073 0.000 0.694 21 A CB 1.575 20.655 19.000 0.134 0.000 1.291 21 A HN 0.793 nan 8.150 nan 0.000 0.410 22 R N 1.376 121.939 120.500 0.105 0.000 2.476 22 R HA 0.261 4.603 4.340 0.003 0.000 0.305 22 R C -0.957 175.377 176.300 0.057 0.000 0.965 22 R CA -0.661 55.475 56.100 0.060 0.000 0.867 22 R CB 0.988 31.285 30.300 -0.006 0.000 1.176 22 R HN 0.840 nan 8.270 nan 0.000 0.447 23 N N 3.694 122.391 118.700 -0.005 0.000 2.427 23 N HA -0.045 4.696 4.740 0.003 0.000 0.269 23 N C 0.094 175.458 175.510 -0.244 0.000 1.235 23 N CA 0.568 53.431 53.050 -0.312 0.000 0.934 23 N CB 0.936 39.259 38.487 -0.273 0.000 1.121 23 N HN 0.619 nan 8.380 nan 0.000 0.480 24 K N 2.601 122.834 120.400 -0.279 0.000 2.442 24 K HA -0.152 4.170 4.320 0.003 0.000 0.198 24 K C 1.213 177.726 176.600 -0.145 0.000 1.044 24 K CA 0.743 56.929 56.287 -0.168 0.000 0.948 24 K CB 0.254 32.662 32.500 -0.152 0.000 0.762 24 K HN 0.450 nan 8.250 nan 0.000 0.472 25 L N -0.546 120.573 121.223 -0.174 0.000 2.435 25 L HA -0.011 4.331 4.340 0.003 0.000 0.195 25 L C 2.013 178.824 176.870 -0.098 0.000 1.072 25 L CA 1.268 56.032 54.840 -0.127 0.000 0.833 25 L CB -0.148 41.829 42.059 -0.137 0.000 1.081 25 L HN 0.075 nan 8.230 nan 0.000 0.485 26 T N -3.446 111.044 114.554 -0.106 0.000 3.081 26 T HA 0.232 4.584 4.350 0.003 0.000 0.255 26 T C 1.536 176.206 174.700 -0.050 0.000 1.113 26 T CA 0.371 62.431 62.100 -0.067 0.000 1.082 26 T CB -0.367 68.468 68.868 -0.056 0.000 0.939 26 T HN 0.612 nan 8.240 nan 0.000 0.506 27 G N 1.519 110.283 108.800 -0.060 0.000 2.186 27 G HA2 -0.338 3.624 3.960 0.003 0.000 0.266 27 G HA3 -0.338 3.624 3.960 0.003 0.000 0.266 27 G C -0.114 174.775 174.900 -0.018 0.000 0.982 27 G CA 0.492 45.568 45.100 -0.040 0.000 0.670 27 G HN 0.824 nan 8.290 nan 0.000 0.533 28 E N 0.023 120.219 120.200 -0.007 0.000 2.415 28 E HA 0.332 4.683 4.350 0.003 0.000 0.263 28 E C 0.492 177.120 176.600 0.045 0.000 0.995 28 E CA -0.357 56.060 56.400 0.029 0.000 0.915 28 E CB 0.518 30.249 29.700 0.050 0.000 0.951 28 E HN 0.137 nan 8.360 nan 0.000 0.449 29 V N 6.144 126.079 119.914 0.036 0.000 2.461 29 V HA 0.277 4.399 4.120 0.003 0.000 0.275 29 V C 0.246 176.382 176.094 0.070 0.000 1.047 29 V CA -0.226 62.072 62.300 -0.002 0.000 0.955 29 V CB 0.763 32.533 31.823 -0.089 0.000 0.988 29 V HN 0.546 nan 8.190 nan 0.000 0.471 30 V N 2.282 122.246 119.914 0.084 0.000 3.160 30 V HA 1.029 5.151 4.120 0.003 0.000 0.310 30 V C -0.225 176.010 176.094 0.236 0.000 1.181 30 V CA -1.025 61.392 62.300 0.195 0.000 1.047 30 V CB 2.087 34.029 31.823 0.199 0.000 1.068 30 V HN 0.993 nan 8.190 nan 0.000 0.441 31 A N 1.954 124.978 122.820 0.339 0.000 2.288 31 A HA 0.856 5.178 4.320 0.003 0.000 0.320 31 A C -0.801 176.945 177.584 0.269 0.000 1.217 31 A CA -0.444 51.803 52.037 0.350 0.000 0.840 31 A CB 0.935 20.158 19.000 0.371 0.000 1.179 31 A HN 1.300 nan 8.150 nan 0.000 0.504 35 I N 3.430 123.803 120.570 -0.329 0.000 2.330 35 I HA 0.366 4.538 4.170 0.003 0.000 0.289 35 I C 0.668 176.615 176.117 -0.283 0.000 1.001 35 I CA -0.660 60.460 61.300 -0.300 0.000 1.193 35 I CB 1.464 39.318 38.000 -0.244 0.000 1.345 35 I HN 0.691 nan 8.210 nan 0.000 0.461 36 R N 5.918 126.272 120.500 -0.244 0.000 2.343 36 R HA 0.658 5.000 4.340 0.003 0.000 0.326 36 R C -0.384 175.829 176.300 -0.145 0.000 1.055 36 R CA 0.103 56.108 56.100 -0.158 0.000 0.961 36 R CB -0.615 29.626 30.300 -0.097 0.000 0.978 36 R HN 0.626 nan 8.270 nan 0.000 0.443 48 A N 2.644 125.404 122.820 -0.100 0.000 1.877 48 A HA 0.120 4.441 4.320 0.003 0.000 0.216 48 A C 2.111 179.575 177.584 -0.200 0.000 1.186 48 A CA 1.790 53.706 52.037 -0.202 0.000 0.620 48 A CB -0.776 18.126 19.000 -0.163 0.000 0.822 48 A HN 0.550 nan 8.150 nan 0.000 0.443 49 I N -0.106 120.379 120.570 -0.142 0.000 2.208 49 I HA -0.243 3.929 4.170 0.003 0.000 0.245 49 I C 2.557 178.621 176.117 -0.087 0.000 1.097 49 I CA 1.927 63.151 61.300 -0.127 0.000 1.363 49 I CB -1.324 36.595 38.000 -0.134 0.000 1.051 49 I HN 0.484 nan 8.210 nan 0.000 0.413 50 R N 0.928 121.387 120.500 -0.069 0.000 2.070 50 R HA -0.185 4.157 4.340 0.003 0.000 0.233 50 R C 2.129 178.394 176.300 -0.058 0.000 1.137 50 R CA 1.505 57.577 56.100 -0.046 0.000 0.945 50 R CB -0.007 30.274 30.300 -0.033 0.000 0.845 50 R HN 0.289 nan 8.270 nan 0.000 0.430 51 E N 0.672 120.820 120.200 -0.086 0.000 2.077 51 E HA -0.158 4.194 4.350 0.003 0.000 0.193 51 E C 2.080 178.620 176.600 -0.101 0.000 0.989 51 E CA 0.881 57.227 56.400 -0.090 0.000 0.800 51 E CB -0.165 29.464 29.700 -0.118 0.000 0.746 51 E HN 0.361 nan 8.360 nan 0.000 0.452 52 I N 1.154 121.635 120.570 -0.147 0.000 2.226 52 I HA -0.180 3.991 4.170 0.003 0.000 0.245 52 I C 2.245 178.320 176.117 -0.071 0.000 1.100 52 I CA 0.988 62.208 61.300 -0.132 0.000 1.374 52 I CB -1.359 36.538 38.000 -0.170 0.000 1.057 52 I HN -0.056 nan 8.210 nan 0.000 0.413 53 S N 1.066 116.730 115.700 -0.060 0.000 2.383 53 S HA -0.106 4.365 4.470 0.003 0.000 0.229 53 S C 2.092 176.679 174.600 -0.021 0.000 1.030 53 S CA 1.011 59.192 58.200 -0.033 0.000 1.002 53 S CB -0.381 62.807 63.200 -0.021 0.000 0.829 53 S HN 0.398 nan 8.310 nan 0.000 0.467 54 L N 1.008 122.218 121.223 -0.022 0.000 2.191 54 L HA -0.076 4.265 4.340 0.003 0.000 0.212 54 L C 1.874 178.742 176.870 -0.003 0.000 1.103 54 L CA 0.811 55.645 54.840 -0.009 0.000 0.769 54 L CB -0.625 41.428 42.059 -0.010 0.000 0.908 54 L HN 0.311 nan 8.230 nan 0.000 0.438 55 L N -0.601 120.620 121.223 -0.004 0.000 2.376 55 L HA -0.145 4.197 4.340 0.003 0.000 0.219 55 L C 2.372 179.254 176.870 0.021 0.000 1.133 55 L CA 0.773 55.623 54.840 0.017 0.000 0.816 55 L CB -0.505 41.576 42.059 0.037 0.000 0.933 55 L HN 0.205 nan 8.230 nan 0.000 0.449 56 K N 0.554 120.958 120.400 0.006 0.000 2.211 56 K HA -0.180 4.141 4.320 0.003 0.000 0.204 56 K C 1.518 178.126 176.600 0.013 0.000 1.047 56 K CA 1.289 57.579 56.287 0.006 0.000 0.935 56 K CB -0.042 32.456 32.500 -0.003 0.000 0.728 56 K HN 0.478 nan 8.250 nan 0.000 0.452 57 E N 0.393 120.601 120.200 0.014 0.000 2.474 57 E HA -0.043 4.308 4.350 0.003 0.000 0.194 57 E C 0.024 176.640 176.600 0.026 0.000 1.041 57 E CA -0.071 56.341 56.400 0.020 0.000 0.874 57 E CB 0.224 29.937 29.700 0.022 0.000 0.914 57 E HN 0.032 nan 8.360 nan 0.000 0.498 58 L N 2.446 123.685 121.223 0.028 0.000 2.423 58 L HA 0.162 4.504 4.340 0.003 0.000 0.249 58 L C -1.052 175.887 176.870 0.114 0.000 1.276 58 L CA 0.246 55.132 54.840 0.077 0.000 1.199 58 L CB -0.622 41.446 42.059 0.016 0.000 1.407 58 L HN -0.122 nan 8.230 nan 0.000 0.410 59 N N 1.799 120.514 118.700 0.025 0.000 2.419 59 N HA 0.507 5.249 4.740 0.003 0.000 0.277 59 N C -1.209 174.024 175.510 -0.461 0.000 1.006 59 N CA -0.627 52.341 53.050 -0.137 0.000 0.923 59 N CB 0.926 39.362 38.487 -0.086 0.000 1.140 59 N HN 0.471 nan 8.380 nan 0.000 0.488 60 H N 1.256 120.001 119.070 -0.542 0.000 3.079 60 H HA 0.258 4.816 4.556 0.003 0.000 0.356 60 H C -2.323 172.807 175.328 -0.330 0.000 1.221 60 H CA -1.523 54.134 56.048 -0.652 0.000 1.185 60 H CB 1.850 30.977 29.762 -1.059 0.000 1.882 60 H HN 0.288 nan 8.280 nan 0.000 0.543 61 P HA -0.071 nan 4.420 nan 0.000 0.219 61 P C -0.211 176.998 177.300 -0.151 0.000 1.146 61 P CA 1.424 64.304 63.100 -0.366 0.000 0.808 61 P CB 0.190 31.630 31.700 -0.433 0.000 0.779 62 N N -1.433 117.300 118.700 0.055 0.000 2.238 62 N HA 0.115 4.857 4.740 0.003 0.000 0.222 62 N C -0.431 175.131 175.510 0.086 0.000 1.133 62 N CA -0.083 53.030 53.050 0.105 0.000 0.854 62 N CB 0.324 38.883 38.487 0.119 0.000 1.041 62 N HN 0.029 nan 8.380 nan 0.000 0.510 63 I N 1.173 121.783 120.570 0.066 0.000 2.433 63 I HA 0.262 4.434 4.170 0.003 0.000 0.292 63 I C 0.242 176.390 176.117 0.051 0.000 1.001 63 I CA -1.064 60.268 61.300 0.054 0.000 1.119 63 I CB 1.626 39.631 38.000 0.009 0.000 1.289 63 I HN -0.252 nan 8.210 nan 0.000 0.438 64 V N 5.957 125.916 119.914 0.075 0.000 2.540 64 V HA -0.027 4.094 4.120 0.003 0.000 0.297 64 V C 0.938 177.130 176.094 0.163 0.000 1.024 64 V CA -0.222 62.125 62.300 0.079 0.000 1.105 64 V CB 0.151 31.982 31.823 0.013 0.000 0.938 64 V HN 0.660 nan 8.190 nan 0.000 0.482 65 K N 4.326 124.810 120.400 0.140 0.000 2.412 65 K HA 0.139 4.461 4.320 0.003 0.000 0.284 65 K C -0.388 176.345 176.600 0.222 0.000 1.046 65 K CA -0.547 55.823 56.287 0.138 0.000 0.999 65 K CB 0.344 32.891 32.500 0.078 0.000 0.941 65 K HN 0.522 nan 8.250 nan 0.000 0.474 66 L N 7.459 128.776 121.223 0.157 0.000 2.328 66 L HA 0.142 4.484 4.340 0.003 0.000 0.280 66 L C 0.488 177.337 176.870 -0.034 0.000 1.111 66 L CA 0.261 55.110 54.840 0.015 0.000 0.909 66 L CB 0.302 42.369 42.059 0.013 0.000 1.277 66 L HN 0.809 nan 8.230 nan 0.000 0.433 67 L N 2.441 123.639 121.223 -0.041 0.000 2.056 67 L HA 0.091 4.433 4.340 0.003 0.000 0.207 67 L C 0.292 177.151 176.870 -0.019 0.000 1.078 67 L CA 0.859 55.696 54.840 -0.005 0.000 0.749 67 L CB -0.246 41.835 42.059 0.036 0.000 0.901 67 L HN 0.588 nan 8.230 nan 0.000 0.433 68 D N -2.075 118.287 120.400 -0.064 0.000 2.648 68 D HA 0.375 5.017 4.640 0.003 0.000 0.244 68 D C -1.462 174.792 176.300 -0.076 0.000 1.244 68 D CA -0.243 53.736 54.000 -0.035 0.000 0.772 68 D CB 3.475 44.291 40.800 0.028 0.000 1.379 68 D HN -0.379 nan 8.370 nan 0.000 0.428 69 V N 2.035 121.934 119.914 -0.025 0.000 2.483 69 V HA 0.507 4.629 4.120 0.003 0.000 0.297 69 V C -0.202 175.927 176.094 0.058 0.000 1.027 69 V CA -0.554 61.740 62.300 -0.009 0.000 0.855 69 V CB 1.694 33.506 31.823 -0.019 0.000 0.995 69 V HN 0.364 nan 8.190 nan 0.000 0.424 70 I N 4.478 125.115 120.570 0.112 0.000 2.382 70 I HA 0.405 4.577 4.170 0.003 0.000 0.286 70 I C -0.273 176.007 176.117 0.271 0.000 1.002 70 I CA -0.384 61.018 61.300 0.169 0.000 1.135 70 I CB 1.313 39.402 38.000 0.148 0.000 1.288 70 I HN 0.688 nan 8.210 nan 0.000 0.448 71 H N 6.626 125.759 119.070 0.106 0.000 2.661 71 H HA 0.489 5.046 4.556 0.002 0.000 0.290 71 H C -1.142 174.247 175.328 0.102 0.000 1.082 71 H CA -0.372 55.734 56.048 0.097 0.000 1.234 71 H CB 0.860 30.655 29.762 0.055 0.000 1.387 71 H HN 0.703 nan 8.280 nan 0.000 0.476 72 T N 1.461 116.075 114.554 0.099 0.000 2.956 72 T HA 0.192 4.544 4.350 0.003 0.000 0.312 72 T C -0.303 174.434 174.700 0.062 0.000 1.151 72 T CA -1.060 61.033 62.100 -0.012 0.000 1.024 72 T CB 1.789 70.689 68.868 0.052 0.000 1.140 72 T HN 0.736 nan 8.240 nan 0.000 0.473 73 E N 2.229 122.424 120.200 -0.008 0.000 2.246 73 E HA -0.223 4.129 4.350 0.003 0.000 0.211 73 E C -0.236 176.397 176.600 0.054 0.000 1.278 73 E CA 0.315 56.734 56.400 0.032 0.000 0.694 73 E CB -1.535 28.204 29.700 0.066 0.000 1.166 73 E HN 0.818 nan 8.360 nan 0.000 0.370 74 N N -0.884 117.853 118.700 0.061 0.000 2.714 74 N HA -0.201 4.541 4.740 0.003 0.000 0.250 74 N C -0.539 175.004 175.510 0.055 0.000 1.117 74 N CA 1.830 54.928 53.050 0.080 0.000 0.719 74 N CB -0.674 37.840 38.487 0.044 0.000 1.081 74 N HN 0.493 nan 8.380 nan 0.000 0.557 75 K N -0.053 120.393 120.400 0.077 0.000 2.498 75 K HA 0.546 4.868 4.320 0.003 0.000 0.254 75 K C -0.994 175.595 176.600 -0.018 0.000 0.933 75 K CA -0.794 55.451 56.287 -0.070 0.000 0.806 75 K CB 2.263 34.635 32.500 -0.214 0.000 1.301 75 K HN -0.018 nan 8.250 nan 0.000 0.432 76 L N 3.022 124.149 121.223 -0.159 0.000 2.319 76 L HA 0.444 4.785 4.340 0.003 0.000 0.281 76 L C -1.762 174.994 176.870 -0.191 0.000 1.005 76 L CA -0.277 54.527 54.840 -0.061 0.000 0.828 76 L CB 0.491 42.532 42.059 -0.030 0.000 1.227 76 L HN 0.480 nan 8.230 nan 0.000 0.415 77 Y N 5.408 125.718 120.300 0.017 0.000 2.330 77 Y HA 0.594 5.146 4.550 0.002 0.000 0.336 77 Y C -0.344 175.503 175.900 -0.089 0.000 1.036 77 Y CA -0.511 57.567 58.100 -0.038 0.000 1.125 77 Y CB 1.496 39.917 38.460 -0.064 0.000 1.194 77 Y HN 0.404 nan 8.280 nan 0.000 0.469 78 L N 4.584 125.804 121.223 -0.005 0.000 2.325 78 L HA 0.561 4.903 4.340 0.003 0.000 0.281 78 L C -0.986 175.650 176.870 -0.389 0.000 1.004 78 L CA -1.085 53.602 54.840 -0.254 0.000 0.823 78 L CB 1.432 43.293 42.059 -0.330 0.000 1.236 78 L HN 0.316 nan 8.230 nan 0.000 0.415 79 V N 3.700 123.361 119.914 -0.422 0.000 2.333 79 V HA 0.402 4.523 4.120 0.003 0.000 0.274 79 V C -0.239 175.657 176.094 -0.330 0.000 1.028 79 V CA -0.236 61.894 62.300 -0.282 0.000 0.851 79 V CB 0.704 32.449 31.823 -0.131 0.000 1.000 79 V HN 0.395 nan 8.190 nan 0.000 0.456 80 F N 2.264 122.249 119.950 0.057 0.000 2.507 80 F HA 0.477 5.005 4.527 0.002 0.000 0.327 80 F C 0.873 176.733 175.800 0.100 0.000 1.068 80 F CA -1.014 57.030 58.000 0.073 0.000 0.965 80 F CB 1.273 40.314 39.000 0.070 0.000 1.192 80 F HN 0.624 nan 8.300 nan 0.000 0.476 81 E N 1.095 121.473 120.200 0.298 0.000 2.436 81 E HA 0.000 4.352 4.350 0.003 0.000 0.262 81 E C -1.244 175.512 176.600 0.260 0.000 1.063 81 E CA -0.330 56.207 56.400 0.228 0.000 0.944 81 E CB 0.646 30.437 29.700 0.151 0.000 0.950 81 E HN 0.470 nan 8.360 nan 0.000 0.444 82 F N 3.150 123.158 119.950 0.097 0.000 2.411 82 F HA 0.365 4.893 4.527 0.002 0.000 0.350 82 F C -1.067 174.764 175.800 0.052 0.000 1.114 82 F CA -0.667 57.377 58.000 0.074 0.000 1.135 82 F CB 0.504 39.546 39.000 0.070 0.000 1.120 82 F HN 0.404 nan 8.300 nan 0.000 0.495 83 L N 5.712 126.531 121.223 -0.672 0.000 2.334 83 L HA 0.283 4.625 4.340 0.003 0.000 0.270 83 L C 1.582 177.933 176.870 -0.864 0.000 1.018 83 L CA -0.617 53.892 54.840 -0.551 0.000 0.811 83 L CB 1.253 43.132 42.059 -0.299 0.000 1.271 83 L HN 0.632 nan 8.230 nan 0.000 0.443 84 H N 1.142 119.928 119.070 -0.474 0.000 2.321 84 H HA -0.049 4.509 4.556 0.004 0.000 0.300 84 H C -0.091 175.083 175.328 -0.257 0.000 1.087 84 H CA 1.818 57.683 56.048 -0.305 0.000 1.319 84 H CB 0.685 30.358 29.762 -0.148 0.000 1.379 84 H HN 0.690 nan 8.280 nan 0.000 0.501 85 Q N 0.650 120.356 119.800 -0.158 0.000 2.804 85 Q HA 0.180 4.522 4.340 0.003 0.000 0.302 85 Q C -1.797 174.138 176.000 -0.109 0.000 0.885 85 Q CA -0.857 54.865 55.803 -0.134 0.000 0.759 85 Q CB 1.502 30.219 28.738 -0.035 0.000 1.465 85 Q HN 0.203 nan 8.270 nan 0.000 0.432 86 D N 0.164 120.516 120.400 -0.080 0.000 2.294 86 D HA 0.204 4.845 4.640 0.003 0.000 0.250 86 D C 0.656 176.950 176.300 -0.012 0.000 1.058 86 D CA -0.771 53.186 54.000 -0.072 0.000 0.950 86 D CB 1.122 41.877 40.800 -0.076 0.000 1.158 86 D HN 0.533 nan 8.370 nan 0.000 0.453 87 L N 1.517 122.722 121.223 -0.029 0.000 2.131 87 L HA -0.070 4.272 4.340 0.003 0.000 0.210 87 L C 2.482 179.410 176.870 0.097 0.000 1.092 87 L CA 2.632 57.504 54.840 0.053 0.000 0.759 87 L CB -1.185 40.857 42.059 -0.028 0.000 0.903 87 L HN 0.646 nan 8.230 nan 0.000 0.435 88 K N 0.090 120.511 120.400 0.034 0.000 2.063 88 K HA -0.258 4.063 4.320 0.003 0.000 0.208 88 K C 2.329 178.968 176.600 0.065 0.000 1.048 88 K CA 2.034 58.346 56.287 0.041 0.000 0.928 88 K CB -0.948 31.558 32.500 0.010 0.000 0.713 88 K HN 0.562 nan 8.250 nan 0.000 0.442 89 K N -1.151 119.292 120.400 0.072 0.000 2.057 89 K HA -0.039 4.282 4.320 0.003 0.000 0.207 89 K C 2.048 178.744 176.600 0.160 0.000 1.049 89 K CA 1.440 57.781 56.287 0.088 0.000 0.931 89 K CB -0.302 32.238 32.500 0.068 0.000 0.714 89 K HN 0.466 nan 8.250 nan 0.000 0.440 90 F N 1.075 121.040 119.950 0.025 0.000 2.134 90 F HA -0.218 4.310 4.527 0.002 0.000 0.299 90 F C 2.098 177.931 175.800 0.054 0.000 1.097 90 F CA 1.262 59.289 58.000 0.046 0.000 1.264 90 F CB 0.021 39.065 39.000 0.073 0.000 1.001 90 F HN 0.012 nan 8.300 nan 0.000 0.479 91 M N 0.232 119.815 119.600 -0.028 0.000 2.065 91 M HA -0.261 4.220 4.480 0.003 0.000 0.259 91 M C 1.747 178.000 176.300 -0.079 0.000 1.069 91 M CA 1.907 57.141 55.300 -0.109 0.000 1.110 91 M CB -0.694 31.904 32.600 -0.003 0.000 1.328 91 M HN 0.075 nan 8.290 nan 0.000 0.405 92 D N 0.749 121.143 120.400 -0.009 0.000 2.133 92 D HA -0.173 4.469 4.640 0.003 0.000 0.192 92 D C 1.897 178.191 176.300 -0.010 0.000 1.001 92 D CA 1.937 55.938 54.000 0.003 0.000 0.844 92 D CB -0.343 40.473 40.800 0.028 0.000 0.944 92 D HN 0.404 nan 8.370 nan 0.000 0.447 93 A N 0.046 122.866 122.820 -0.000 0.000 2.066 93 A HA -0.037 4.285 4.320 0.003 0.000 0.218 93 A C 2.124 179.682 177.584 -0.044 0.000 1.157 93 A CA 1.049 53.092 52.037 0.009 0.000 0.670 93 A CB -0.048 18.999 19.000 0.077 0.000 0.804 93 A HN 0.123 nan 8.150 nan 0.000 0.453 94 S N -0.439 115.173 115.700 -0.145 0.000 2.605 94 S HA 0.363 4.835 4.470 0.003 0.000 0.217 94 S C 1.820 176.352 174.600 -0.114 0.000 0.958 94 S CA 0.353 58.439 58.200 -0.190 0.000 0.919 94 S CB 0.103 63.044 63.200 -0.432 0.000 0.780 94 S HN 0.713 nan 8.310 nan 0.000 0.507 95 A N 1.656 124.433 122.820 -0.072 0.000 1.908 95 A HA -0.018 4.304 4.320 0.003 0.000 0.218 95 A C 2.372 179.932 177.584 -0.041 0.000 1.181 95 A CA 1.947 53.953 52.037 -0.050 0.000 0.627 95 A CB -1.082 17.900 19.000 -0.029 0.000 0.818 95 A HN 0.615 nan 8.150 nan 0.000 0.445 96 L N -1.947 119.259 121.223 -0.030 0.000 2.240 96 L HA 0.111 4.453 4.340 0.003 0.000 0.211 96 L C 2.598 179.455 176.870 -0.022 0.000 1.106 96 L CA 2.720 57.548 54.840 -0.020 0.000 0.793 96 L CB -1.597 40.457 42.059 -0.008 0.000 0.927 96 L HN 0.578 nan 8.230 nan 0.000 0.446 97 T N -2.243 112.295 114.554 -0.027 0.000 2.955 97 T HA 0.476 4.827 4.350 0.003 0.000 0.251 97 T C 0.995 175.674 174.700 -0.035 0.000 1.002 97 T CA 1.308 63.395 62.100 -0.022 0.000 0.970 97 T CB -0.318 68.548 68.868 -0.004 0.000 1.091 97 T HN 2.267 nan 8.240 nan 0.000 0.495 98 G N 1.489 110.253 108.800 -0.060 0.000 2.722 98 G HA2 -0.124 3.838 3.960 0.003 0.000 0.686 98 G HA3 -0.124 3.838 3.960 0.003 0.000 0.686 98 G C -0.586 174.262 174.900 -0.087 0.000 1.282 98 G CA -0.484 44.572 45.100 -0.072 0.000 0.817 98 G HN 0.578 nan 8.290 nan 0.000 0.605 99 I N 3.116 123.617 120.570 -0.115 0.000 2.517 99 I HA 0.176 4.348 4.170 0.003 0.000 0.285 99 I C -1.445 174.668 176.117 -0.006 0.000 1.106 99 I CA -1.508 59.738 61.300 -0.091 0.000 1.402 99 I CB 0.775 38.723 38.000 -0.087 0.000 1.399 99 I HN 0.246 nan 8.210 nan 0.000 0.535 100 P HA -0.100 nan 4.420 nan 0.000 0.264 100 P C 0.620 177.934 177.300 0.024 0.000 1.183 100 P CA -0.197 62.913 63.100 0.017 0.000 0.763 100 P CB 0.566 32.276 31.700 0.018 0.000 0.807 101 L N 7.305 128.547 121.223 0.032 0.000 2.021 101 L HA -0.149 4.193 4.340 0.003 0.000 0.215 101 L C -0.915 175.975 176.870 0.033 0.000 1.074 101 L CA 2.673 57.550 54.840 0.062 0.000 0.760 101 L CB -2.186 39.909 42.059 0.060 0.000 0.889 101 L HN 0.401 nan 8.230 nan 0.000 0.433 102 P HA -0.174 nan 4.420 nan 0.000 0.216 102 P C 1.948 179.211 177.300 -0.061 0.000 1.150 102 P CA 1.199 64.268 63.100 -0.053 0.000 0.837 102 P CB -0.121 31.546 31.700 -0.056 0.000 0.786 103 L N -0.887 120.291 121.223 -0.075 0.000 2.072 103 L HA -0.062 4.280 4.340 0.003 0.000 0.205 103 L C 2.186 178.931 176.870 -0.208 0.000 1.079 103 L CA 1.535 56.254 54.840 -0.201 0.000 0.752 103 L CB -1.136 40.810 42.059 -0.189 0.000 0.906 103 L HN -0.139 nan 8.230 nan 0.000 0.436 104 I N -0.313 120.261 120.570 0.005 0.000 2.163 104 I HA -0.354 3.818 4.170 0.003 0.000 0.243 104 I C 2.564 178.824 176.117 0.240 0.000 1.085 104 I CA 1.767 63.178 61.300 0.185 0.000 1.347 104 I CB -0.413 37.751 38.000 0.274 0.000 1.044 104 I HN 0.332 nan 8.210 nan 0.000 0.408 105 K N 0.469 120.982 120.400 0.187 0.000 2.057 105 K HA -0.195 4.127 4.320 0.003 0.000 0.206 105 K C 2.351 179.099 176.600 0.246 0.000 1.050 105 K CA 1.663 58.076 56.287 0.211 0.000 0.935 105 K CB -0.083 32.355 32.500 -0.104 0.000 0.715 105 K HN 0.117 nan 8.250 nan 0.000 0.439 106 S N -0.312 115.454 115.700 0.110 0.000 2.359 106 S HA -0.177 4.294 4.470 0.003 0.000 0.224 106 S C 1.906 176.673 174.600 0.279 0.000 1.035 106 S CA 1.168 59.451 58.200 0.139 0.000 1.018 106 S CB -0.390 62.811 63.200 0.003 0.000 0.876 106 S HN 0.403 nan 8.310 nan 0.000 0.448 107 Y N 1.014 121.402 120.300 0.146 0.000 2.181 107 Y HA 0.003 4.554 4.550 0.003 0.000 0.288 107 Y C 2.300 178.258 175.900 0.098 0.000 1.146 107 Y CA 0.603 58.770 58.100 0.112 0.000 1.164 107 Y CB -1.246 37.290 38.460 0.126 0.000 0.982 107 Y HN 0.295 nan 8.280 nan 0.000 0.515 108 L N -0.792 120.609 121.223 0.298 0.000 2.046 108 L HA -0.202 4.140 4.340 0.003 0.000 0.208 108 L C 2.310 179.252 176.870 0.120 0.000 1.077 108 L CA 1.478 56.423 54.840 0.176 0.000 0.747 108 L CB -1.103 41.009 42.059 0.088 0.000 0.896 108 L HN 0.183 nan 8.230 nan 0.000 0.432 109 F N -0.228 119.661 119.950 -0.102 0.000 2.095 109 F HA -0.298 4.231 4.527 0.003 0.000 0.298 109 F C 2.468 178.130 175.800 -0.229 0.000 1.104 109 F CA 1.794 59.498 58.000 -0.494 0.000 1.232 109 F CB 0.018 38.740 39.000 -0.463 0.000 0.987 109 F HN 0.193 nan 8.300 nan 0.000 0.475 110 Q N 0.195 119.959 119.800 -0.061 0.000 2.123 110 Q HA -0.152 4.189 4.340 0.003 0.000 0.199 110 Q C 2.285 178.226 176.000 -0.098 0.000 0.966 110 Q CA 1.513 57.251 55.803 -0.109 0.000 0.845 110 Q CB -0.137 28.628 28.738 0.044 0.000 0.907 110 Q HN 0.497 nan 8.270 nan 0.000 0.439 111 L N 0.214 121.409 121.223 -0.046 0.000 2.056 111 L HA -0.182 4.160 4.340 0.003 0.000 0.207 111 L C 2.227 179.055 176.870 -0.071 0.000 1.078 111 L CA 0.842 55.659 54.840 -0.038 0.000 0.749 111 L CB -0.297 41.757 42.059 -0.007 0.000 0.901 111 L HN 0.256 nan 8.230 nan 0.000 0.433 112 L N -0.776 120.382 121.223 -0.108 0.000 2.083 112 L HA -0.244 4.098 4.340 0.003 0.000 0.209 112 L C 2.686 179.443 176.870 -0.188 0.000 1.083 112 L CA 1.240 56.005 54.840 -0.124 0.000 0.752 112 L CB -0.435 41.544 42.059 -0.133 0.000 0.899 112 L HN 0.337 nan 8.230 nan 0.000 0.433 113 Q N -0.455 119.183 119.800 -0.271 0.000 2.096 113 Q HA -0.177 4.164 4.340 0.003 0.000 0.204 113 Q C 2.288 178.108 176.000 -0.300 0.000 0.982 113 Q CA 1.548 57.205 55.803 -0.243 0.000 0.850 113 Q CB -0.398 28.219 28.738 -0.202 0.000 0.901 113 Q HN 0.625 nan 8.270 nan 0.000 0.422 114 G N 0.586 109.234 108.800 -0.252 0.000 2.402 114 G HA2 -0.186 3.775 3.960 0.003 0.000 0.216 114 G HA3 -0.186 3.775 3.960 0.003 0.000 0.216 114 G C 1.391 176.104 174.900 -0.313 0.000 1.162 114 G CA 0.330 45.232 45.100 -0.331 0.000 0.777 114 G HN 0.155 nan 8.290 nan 0.000 0.539 115 L N 0.607 121.697 121.223 -0.221 0.000 2.017 115 L HA -0.072 4.269 4.340 0.003 0.000 0.208 115 L C 3.422 179.994 176.870 -0.496 0.000 1.073 115 L CA 1.116 55.731 54.840 -0.375 0.000 0.745 115 L CB -0.484 41.443 42.059 -0.221 0.000 0.894 115 L HN 0.322 nan 8.230 nan 0.000 0.432 116 A N -0.188 122.488 122.820 -0.240 0.000 1.933 116 A HA -0.270 4.052 4.320 0.003 0.000 0.218 116 A C 2.167 179.686 177.584 -0.109 0.000 1.175 116 A CA 1.514 53.485 52.037 -0.110 0.000 0.628 116 A CB -0.789 18.176 19.000 -0.058 0.000 0.814 116 A HN 0.417 nan 8.150 nan 0.000 0.444 117 F N 0.325 120.076 119.950 -0.331 0.000 2.075 117 F HA -0.244 4.284 4.527 0.003 0.000 0.297 117 F C 2.493 178.189 175.800 -0.174 0.000 1.113 117 F CA 2.041 59.872 58.000 -0.281 0.000 1.218 117 F CB -0.615 38.025 39.000 -0.600 0.000 0.984 117 F HN 0.283 nan 8.300 nan 0.000 0.472 118 C N 0.343 119.399 119.300 -0.406 0.000 2.429 118 C HA -0.192 4.270 4.460 0.003 0.000 0.277 118 C C 2.638 177.543 174.990 -0.141 0.000 1.262 118 C CA 1.590 60.319 59.018 -0.481 0.000 1.733 118 C CB -1.833 25.326 27.740 -0.969 0.000 2.010 118 C HN 0.573 nan 8.230 nan 0.000 0.483 119 H N 0.611 119.629 119.070 -0.087 0.000 2.389 119 H HA -0.125 4.433 4.556 0.003 0.000 0.299 119 H C 2.492 177.784 175.328 -0.060 0.000 1.081 119 H CA 1.417 57.461 56.048 -0.007 0.000 1.345 119 H CB -0.090 29.698 29.762 0.044 0.000 1.393 119 H HN 0.598 nan 8.280 nan 0.000 0.520 120 S N 0.678 116.376 115.700 -0.004 0.000 2.419 120 S HA -0.205 4.267 4.470 0.003 0.000 0.235 120 S C 1.292 175.734 174.600 -0.262 0.000 1.019 120 S CA 1.368 59.493 58.200 -0.125 0.000 0.982 120 S CB -0.336 62.764 63.200 -0.167 0.000 0.789 120 S HN 0.521 nan 8.310 nan 0.000 0.490 121 H N 1.085 119.992 119.070 -0.271 0.000 2.524 121 H HA 0.500 5.058 4.556 0.003 0.000 0.280 121 H C 1.486 176.749 175.328 -0.107 0.000 1.018 121 H CA 0.612 56.523 56.048 -0.227 0.000 1.165 121 H CB 0.026 29.575 29.762 -0.356 0.000 1.411 121 H HN 0.547 nan 8.280 nan 0.000 0.569 122 R N -0.337 120.179 120.500 0.027 0.000 3.770 122 R HA -0.146 4.196 4.340 0.003 0.000 0.305 122 R C -0.426 175.936 176.300 0.103 0.000 1.184 122 R CA 0.950 57.082 56.100 0.054 0.000 0.823 122 R CB -3.288 27.024 30.300 0.019 0.000 1.285 122 R HN 0.136 nan 8.270 nan 0.000 0.499 123 V N 1.473 121.473 119.914 0.142 0.000 2.370 123 V HA 0.766 4.888 4.120 0.003 0.000 0.283 123 V C 0.717 177.072 176.094 0.436 0.000 1.023 123 V CA -0.288 62.136 62.300 0.207 0.000 0.857 123 V CB 1.539 33.435 31.823 0.122 0.000 0.985 123 V HN 0.640 nan 8.190 nan 0.000 0.443 124 L N 1.375 122.847 121.223 0.415 0.000 2.332 124 L HA 0.680 5.022 4.340 0.003 0.000 0.269 124 L C 0.978 178.026 176.870 0.297 0.000 1.016 124 L CA -0.740 54.404 54.840 0.505 0.000 0.809 124 L CB 1.077 43.301 42.059 0.275 0.000 1.280 124 L HN 0.546 nan 8.230 nan 0.000 0.447 125 H N 0.258 119.245 119.070 -0.139 0.000 2.300 125 H HA 0.162 4.719 4.556 0.002 0.000 0.312 125 H C 1.377 176.569 175.328 -0.227 0.000 1.057 125 H CA 1.385 57.050 56.048 -0.639 0.000 1.380 125 H CB 0.413 29.479 29.762 -1.160 0.000 1.424 125 H HN 0.773 nan 8.280 nan 0.000 0.534 126 R N -0.717 119.824 120.500 0.068 0.000 3.603 126 R HA -0.180 4.162 4.340 0.003 0.000 0.479 126 R C -0.873 175.459 176.300 0.054 0.000 0.745 126 R CA 1.328 57.426 56.100 -0.003 0.000 1.476 126 R CB -1.666 28.573 30.300 -0.101 0.000 2.147 126 R HN 0.547 nan 8.270 nan 0.000 0.447 127 D N 0.507 121.061 120.400 0.256 0.000 2.992 127 D HA 0.286 4.928 4.640 0.003 0.000 0.372 127 D C -0.202 176.112 176.300 0.025 0.000 1.374 127 D CA -0.207 53.891 54.000 0.163 0.000 0.769 127 D CB 0.205 41.089 40.800 0.139 0.000 1.215 127 D HN 0.172 nan 8.370 nan 0.000 0.473 128 L N 1.548 122.652 121.223 -0.198 0.000 2.456 128 L HA 0.253 4.595 4.340 0.003 0.000 0.272 128 L C 0.630 177.301 176.870 -0.332 0.000 1.189 128 L CA 0.517 55.089 54.840 -0.446 0.000 0.846 128 L CB 0.465 42.301 42.059 -0.372 0.000 1.111 128 L HN 0.188 nan 8.230 nan 0.000 0.475 129 K N 1.508 121.649 120.400 -0.432 0.000 2.642 129 K HA 0.347 4.669 4.320 0.003 0.000 0.290 129 K C -2.833 173.504 176.600 -0.439 0.000 1.006 129 K CA -1.461 54.444 56.287 -0.636 0.000 0.869 129 K CB 1.270 33.544 32.500 -0.376 0.000 1.499 129 K HN -0.050 nan 8.250 nan 0.000 0.403 130 P HA -0.211 nan 4.420 nan 0.000 0.216 130 P C 0.812 178.025 177.300 -0.144 0.000 1.150 130 P CA 1.524 64.505 63.100 -0.197 0.000 0.843 130 P CB 0.146 31.794 31.700 -0.087 0.000 0.787 131 Q N -0.435 119.284 119.800 -0.135 0.000 2.234 131 Q HA -0.142 4.200 4.340 0.003 0.000 0.206 131 Q C 1.378 177.305 176.000 -0.122 0.000 0.980 131 Q CA 1.509 57.247 55.803 -0.108 0.000 0.869 131 Q CB -1.018 27.661 28.738 -0.098 0.000 0.912 131 Q HN 0.590 nan 8.270 nan 0.000 0.436 132 N N -0.700 117.911 118.700 -0.148 0.000 2.238 132 N HA 0.108 4.849 4.740 0.003 0.000 0.222 132 N C -0.698 174.718 175.510 -0.156 0.000 1.133 132 N CA -0.135 52.832 53.050 -0.138 0.000 0.854 132 N CB 0.416 38.848 38.487 -0.092 0.000 1.041 132 N HN 0.120 nan 8.380 nan 0.000 0.510 133 L N 1.749 122.873 121.223 -0.166 0.000 2.265 133 L HA 0.501 4.843 4.340 0.003 0.000 0.289 133 L C -0.524 176.246 176.870 -0.167 0.000 1.033 133 L CA -0.659 54.081 54.840 -0.166 0.000 0.814 133 L CB 1.575 43.527 42.059 -0.178 0.000 1.203 133 L HN 0.037 nan 8.230 nan 0.000 0.423 134 L N 5.362 126.483 121.223 -0.171 0.000 2.346 134 L HA 0.664 5.005 4.340 0.003 0.000 0.276 134 L C -0.211 176.541 176.870 -0.196 0.000 1.006 134 L CA -0.717 54.019 54.840 -0.174 0.000 0.817 134 L CB 2.182 44.137 42.059 -0.173 0.000 1.272 134 L HN 0.582 nan 8.230 nan 0.000 0.421 135 I N -0.268 120.189 120.570 -0.188 0.000 2.846 135 I HA 0.660 4.832 4.170 0.003 0.000 0.307 135 I C -0.917 175.128 176.117 -0.120 0.000 1.053 135 I CA -0.690 60.495 61.300 -0.191 0.000 1.050 135 I CB 2.196 40.040 38.000 -0.260 0.000 1.239 135 I HN 0.620 nan 8.210 nan 0.000 0.439 136 N N 0.640 119.279 118.700 -0.102 0.000 2.815 136 N HA 0.357 5.099 4.740 0.003 0.000 0.315 136 N C 0.473 175.879 175.510 -0.173 0.000 1.320 136 N CA -0.125 52.867 53.050 -0.098 0.000 0.846 136 N CB 0.662 39.114 38.487 -0.058 0.000 1.344 136 N HN 0.739 nan 8.380 nan 0.000 0.593 137 T N -3.776 110.643 114.554 -0.226 0.000 3.148 137 T HA 0.122 4.473 4.350 0.003 0.000 0.253 137 T C 0.601 175.229 174.700 -0.121 0.000 1.134 137 T CA 0.587 62.542 62.100 -0.241 0.000 1.051 137 T CB -0.391 68.312 68.868 -0.275 0.000 0.959 137 T HN 0.588 nan 8.240 nan 0.000 0.525 138 E N 0.781 120.936 120.200 -0.074 0.000 2.385 138 E HA 0.305 4.657 4.350 0.003 0.000 0.194 138 E C 1.576 178.168 176.600 -0.014 0.000 1.013 138 E CA 0.324 56.703 56.400 -0.037 0.000 0.866 138 E CB 0.085 29.772 29.700 -0.022 0.000 0.832 138 E HN 0.673 nan 8.360 nan 0.000 0.500 139 G N 0.886 109.690 108.800 0.006 0.000 2.205 139 G HA2 -0.173 3.789 3.960 0.003 0.000 0.180 139 G HA3 -0.173 3.789 3.960 0.003 0.000 0.180 139 G C 0.219 175.220 174.900 0.169 0.000 1.004 139 G CA -0.137 45.005 45.100 0.069 0.000 0.670 139 G HN 0.404 nan 8.290 nan 0.000 0.496 140 A N -0.154 122.722 122.820 0.094 0.000 2.302 140 A HA 0.863 5.185 4.320 0.003 0.000 0.285 140 A C -0.096 177.500 177.584 0.020 0.000 1.105 140 A CA 0.042 52.122 52.037 0.071 0.000 0.816 140 A CB 0.989 19.992 19.000 0.004 0.000 1.067 140 A HN 1.334 nan 8.150 nan 0.000 0.489 141 I N 0.222 120.771 120.570 -0.035 0.000 2.686 141 I HA 0.528 4.700 4.170 0.003 0.000 0.295 141 I C -1.054 174.997 176.117 -0.109 0.000 1.114 141 I CA -0.578 60.606 61.300 -0.194 0.000 1.038 141 I CB 1.868 39.599 38.000 -0.449 0.000 1.238 141 I HN 0.725 nan 8.210 nan 0.000 0.420 142 K N 6.998 127.328 120.400 -0.116 0.000 2.469 142 K HA 0.532 4.853 4.320 0.003 0.000 0.254 142 K C -1.653 174.918 176.600 -0.047 0.000 0.939 142 K CA -0.835 55.419 56.287 -0.055 0.000 0.812 142 K CB 2.613 35.089 32.500 -0.041 0.000 1.301 142 K HN 0.402 nan 8.250 nan 0.000 0.433 143 L N 2.174 123.414 121.223 0.028 0.000 2.290 143 L HA 0.424 4.766 4.340 0.003 0.000 0.284 143 L C 0.097 177.042 176.870 0.125 0.000 1.078 143 L CA -0.191 54.697 54.840 0.080 0.000 0.815 143 L CB 1.253 43.470 42.059 0.263 0.000 1.162 143 L HN 0.725 nan 8.230 nan 0.000 0.435 144 A N 1.611 124.457 122.820 0.043 0.000 2.311 144 A HA 0.627 4.949 4.320 0.003 0.000 0.334 144 A C 0.142 177.825 177.584 0.164 0.000 1.139 144 A CA -0.379 51.662 52.037 0.006 0.000 0.830 144 A CB 0.692 19.583 19.000 -0.181 0.000 1.234 144 A HN 0.818 nan 8.150 nan 0.000 0.483 145 D N -1.517 118.938 120.400 0.091 0.000 3.068 145 D HA -0.157 4.484 4.640 0.003 0.000 0.218 145 D C -0.451 175.796 176.300 -0.088 0.000 1.145 145 D CA 1.143 55.203 54.000 0.101 0.000 0.896 145 D CB -1.857 39.016 40.800 0.122 0.000 1.105 145 D HN 0.464 nan 8.370 nan 0.000 0.423 146 F N 0.611 120.571 119.950 0.017 0.000 2.578 146 F HA 0.324 4.853 4.527 0.003 0.000 0.381 146 F C 1.945 177.691 175.800 -0.089 0.000 1.069 146 F CA 2.021 59.989 58.000 -0.052 0.000 1.231 146 F CB 0.697 39.769 39.000 0.119 0.000 1.086 146 F HN 0.192 nan 8.300 nan 0.000 0.564 147 G N 3.919 112.743 108.800 0.040 0.000 2.199 147 G HA2 -0.309 3.652 3.960 0.003 0.000 0.254 147 G HA3 -0.309 3.652 3.960 0.003 0.000 0.254 147 G C 0.956 175.791 174.900 -0.108 0.000 0.982 147 G CA 0.356 45.472 45.100 0.028 0.000 0.632 147 G HN 0.628 nan 8.290 nan 0.000 0.529 148 L N 0.241 121.378 121.223 -0.144 0.000 2.240 148 L HA 0.210 4.552 4.340 0.003 0.000 0.211 148 L C 3.229 180.001 176.870 -0.164 0.000 1.106 148 L CA 1.353 56.077 54.840 -0.194 0.000 0.793 148 L CB -0.600 41.464 42.059 0.008 0.000 0.927 148 L HN 0.393 nan 8.230 nan 0.000 0.446 149 A N 0.878 123.668 122.820 -0.051 0.000 1.902 149 A HA -0.248 4.074 4.320 0.003 0.000 0.217 149 A C 2.716 180.310 177.584 0.016 0.000 1.181 149 A CA 2.194 54.262 52.037 0.052 0.000 0.623 149 A CB -0.731 18.283 19.000 0.024 0.000 0.818 149 A HN 0.396 nan 8.150 nan 0.000 0.443 150 R N -0.757 119.725 120.500 -0.031 0.000 2.115 150 R HA 0.279 4.620 4.340 0.003 0.000 0.230 150 R C 2.409 178.659 176.300 -0.084 0.000 1.111 150 R CA 1.959 58.057 56.100 -0.004 0.000 0.976 150 R CB -1.506 28.803 30.300 0.016 0.000 0.870 150 R HN 0.863 nan 8.270 nan 0.000 0.445 151 A N -1.042 121.630 122.820 -0.246 0.000 1.930 151 A HA 0.299 4.621 4.320 0.003 0.000 0.215 151 A C 1.954 179.297 177.584 -0.401 0.000 1.176 151 A CA 1.158 52.931 52.037 -0.441 0.000 0.632 151 A CB -0.058 18.472 19.000 -0.784 0.000 0.819 151 A HN 0.553 nan 8.150 nan 0.000 0.445 152 F N -1.285 118.569 119.950 -0.160 0.000 2.746 152 F HA 0.413 4.943 4.527 0.004 0.000 0.313 152 F C 1.318 177.104 175.800 -0.022 0.000 1.095 152 F CA 0.255 58.153 58.000 -0.170 0.000 1.224 152 F CB 0.660 39.377 39.000 -0.472 0.000 1.060 152 F HN 0.425 nan 8.300 nan 0.000 0.584 153 G N 1.241 110.156 108.800 0.191 0.000 2.758 153 G HA2 -0.150 3.812 3.960 0.003 0.000 0.686 153 G HA3 -0.150 3.812 3.960 0.003 0.000 0.686 153 G C -1.091 173.976 174.900 0.278 0.000 1.389 153 G CA -1.042 44.177 45.100 0.199 0.000 0.845 153 G HN -0.036 nan 8.290 nan 0.000 0.572 154 V N 4.293 124.328 119.914 0.202 0.000 2.348 154 V HA 0.516 4.637 4.120 0.003 0.000 0.270 154 V C -0.635 175.527 176.094 0.114 0.000 1.037 154 V CA -0.469 61.931 62.300 0.166 0.000 0.872 154 V CB 0.969 32.847 31.823 0.092 0.000 1.002 154 V HN 0.858 nan 8.190 nan 0.000 0.464 155 P HA 0.333 nan 4.420 nan 0.000 0.278 155 P C 0.912 178.219 177.300 0.012 0.000 1.266 155 P CA -0.370 62.764 63.100 0.055 0.000 0.807 155 P CB 1.801 33.530 31.700 0.048 0.000 1.094 156 V N -0.384 119.536 119.914 0.010 0.000 2.379 156 V HA -0.061 4.061 4.120 0.003 0.000 0.245 156 V C 1.205 177.284 176.094 -0.026 0.000 1.044 156 V CA 1.568 63.865 62.300 -0.005 0.000 1.036 156 V CB -0.735 31.090 31.823 0.004 0.000 0.664 156 V HN 0.533 nan 8.190 nan 0.000 0.453 157 R N 0.176 120.661 120.500 -0.026 0.000 2.807 157 R HA 0.507 4.849 4.340 0.003 0.000 0.276 157 R C 0.031 176.278 176.300 -0.088 0.000 0.979 157 R CA -0.202 55.869 56.100 -0.050 0.000 0.928 157 R CB 1.042 31.337 30.300 -0.008 0.000 1.191 157 R HN 0.379 nan 8.270 nan 0.000 0.471 158 T N -1.774 112.699 114.554 -0.135 0.000 2.770 158 T HA 0.062 4.413 4.350 0.003 0.000 0.281 158 T C 1.493 176.077 174.700 -0.194 0.000 0.981 158 T CA -0.286 61.721 62.100 -0.155 0.000 0.955 158 T CB 0.163 68.930 68.868 -0.169 0.000 1.060 158 T HN 0.653 nan 8.240 nan 0.000 0.531 159 Y N -0.030 120.122 120.300 -0.246 0.000 2.365 159 Y HA -0.057 4.496 4.550 0.005 0.000 0.287 159 Y C 2.019 177.695 175.900 -0.373 0.000 1.162 159 Y CA 1.377 59.314 58.100 -0.270 0.000 1.260 159 Y CB -1.547 36.806 38.460 -0.178 0.000 0.976 159 Y HN 0.727 nan 8.280 nan 0.000 0.548 160 T N -3.961 110.044 114.554 -0.914 0.000 3.105 160 T HA 0.154 4.506 4.350 0.003 0.000 0.253 160 T C 0.169 174.664 174.700 -0.342 0.000 1.047 160 T CA 0.338 62.015 62.100 -0.706 0.000 0.944 160 T CB -0.562 67.885 68.868 -0.701 0.000 1.016 160 T HN 0.694 nan 8.240 nan 0.000 0.544 161 H N -0.369 118.581 119.070 -0.200 0.000 3.132 161 H HA -0.113 4.444 4.556 0.002 0.000 0.237 161 H C 0.122 175.377 175.328 -0.123 0.000 1.189 161 H CA 0.961 56.933 56.048 -0.126 0.000 1.129 161 H CB -1.762 27.941 29.762 -0.099 0.000 1.225 161 H HN 0.708 nan 8.280 nan 0.000 0.323 162 E N 1.237 121.381 120.200 -0.093 0.000 2.354 162 E HA 0.339 4.690 4.350 0.003 0.000 0.269 162 E C 0.180 176.727 176.600 -0.089 0.000 1.036 162 E CA -0.368 55.974 56.400 -0.096 0.000 0.876 162 E CB 0.988 30.604 29.700 -0.139 0.000 1.009 162 E HN 0.093 nan 8.360 nan 0.000 0.416 163 V N 4.645 124.510 119.914 -0.083 0.000 2.529 163 V HA -0.026 4.096 4.120 0.003 0.000 0.292 163 V C 0.174 176.197 176.094 -0.118 0.000 1.028 163 V CA -0.188 62.061 62.300 -0.085 0.000 1.074 163 V CB 1.057 32.833 31.823 -0.079 0.000 0.958 163 V HN 0.474 nan 8.190 nan 0.000 0.481 164 V N 5.026 124.878 119.914 -0.104 0.000 2.508 164 V HA 0.086 4.207 4.120 0.003 0.000 0.281 164 V C 0.870 176.886 176.094 -0.131 0.000 1.041 164 V CA 0.210 62.442 62.300 -0.114 0.000 1.016 164 V CB 1.405 33.176 31.823 -0.086 0.000 0.984 164 V HN 1.030 nan 8.190 nan 0.000 0.478 165 T N 5.540 119.985 114.554 -0.182 0.000 2.930 165 T HA 0.248 4.599 4.350 0.003 0.000 0.306 165 T C 0.849 175.474 174.700 -0.126 0.000 1.045 165 T CA -0.105 61.819 62.100 -0.293 0.000 1.134 165 T CB 0.191 68.760 68.868 -0.500 0.000 0.961 165 T HN 0.529 nan 8.240 nan 0.000 0.545 166 L N 3.526 124.694 121.223 -0.091 0.000 2.640 166 L HA 0.199 4.540 4.340 0.003 0.000 0.230 166 L C 1.523 178.487 176.870 0.156 0.000 1.123 166 L CA -0.349 54.523 54.840 0.055 0.000 0.900 166 L CB -0.073 42.024 42.059 0.063 0.000 1.146 166 L HN 0.672 nan 8.230 nan 0.000 0.484 167 W N -0.115 121.073 121.300 -0.187 0.000 2.392 167 W HA -0.131 4.531 4.660 0.003 0.000 0.279 167 W C 1.547 177.812 176.519 -0.423 0.000 1.225 167 W CA 0.512 57.607 57.345 -0.415 0.000 1.233 167 W CB -0.769 28.221 29.460 -0.784 0.000 1.122 167 W HN 0.214 nan 8.180 nan 0.000 0.561 168 Y N -0.895 119.627 120.300 0.370 0.000 2.507 168 Y HA 0.275 4.826 4.550 0.002 0.000 0.254 168 Y C 1.162 177.285 175.900 0.371 0.000 1.171 168 Y CA -0.808 57.498 58.100 0.343 0.000 1.238 168 Y CB -0.510 38.072 38.460 0.204 0.000 1.148 168 Y HN -0.322 nan 8.280 nan 0.000 0.525 169 R N 1.905 122.604 120.500 0.331 0.000 2.347 169 R HA 0.530 4.872 4.340 0.003 0.000 0.304 169 R C 0.204 176.471 176.300 -0.055 0.000 1.072 169 R CA -0.224 55.964 56.100 0.147 0.000 0.980 169 R CB 0.411 30.746 30.300 0.059 0.000 0.986 169 R HN 0.234 nan 8.270 nan 0.000 0.448 170 A N 6.620 129.286 122.820 -0.258 0.000 2.483 170 A HA 0.162 4.484 4.320 0.003 0.000 0.238 170 A C -1.521 175.721 177.584 -0.571 0.000 1.070 170 A CA -1.179 50.376 52.037 -0.805 0.000 0.770 170 A CB 0.141 18.933 19.000 -0.346 0.000 1.008 170 A HN 0.746 nan 8.150 nan 0.000 0.497 171 P HA -0.214 nan 4.420 nan 0.000 0.217 171 P C 1.100 178.506 177.300 0.177 0.000 1.150 171 P CA 1.581 64.583 63.100 -0.162 0.000 0.832 171 P CB 0.036 31.741 31.700 0.009 0.000 0.787 172 E N 0.833 121.173 120.200 0.234 0.000 2.153 172 E HA -0.154 4.197 4.350 0.003 0.000 0.194 172 E C 2.122 178.863 176.600 0.236 0.000 0.988 172 E CA 1.083 57.716 56.400 0.388 0.000 0.811 172 E CB -1.220 28.730 29.700 0.418 0.000 0.746 172 E HN 0.303 nan 8.360 nan 0.000 0.466 173 I N 0.992 121.647 120.570 0.142 0.000 2.202 173 I HA -0.241 3.931 4.170 0.003 0.000 0.242 173 I C 2.722 178.897 176.117 0.097 0.000 1.091 173 I CA 0.924 62.308 61.300 0.140 0.000 1.368 173 I CB -0.352 37.657 38.000 0.015 0.000 1.058 173 I HN 0.012 nan 8.210 nan 0.000 0.410 174 L N 0.341 121.592 121.223 0.046 0.000 2.191 174 L HA -0.173 4.169 4.340 0.003 0.000 0.212 174 L C 2.208 179.125 176.870 0.077 0.000 1.103 174 L CA 1.127 55.984 54.840 0.028 0.000 0.769 174 L CB -0.399 41.637 42.059 -0.038 0.000 0.908 174 L HN 0.278 nan 8.230 nan 0.000 0.438 175 L N -0.386 120.920 121.223 0.137 0.000 2.599 175 L HA 0.146 4.487 4.340 0.003 0.000 0.230 175 L C 1.287 178.227 176.870 0.116 0.000 1.141 175 L CA 0.490 55.430 54.840 0.166 0.000 0.877 175 L CB -0.323 41.852 42.059 0.193 0.000 1.009 175 L HN 0.481 nan 8.230 nan 0.000 0.447 176 G N -0.430 108.431 108.800 0.102 0.000 2.130 176 G HA2 -0.285 3.676 3.960 0.003 0.000 0.216 176 G HA3 -0.285 3.676 3.960 0.003 0.000 0.216 176 G C 0.272 175.196 174.900 0.041 0.000 0.999 176 G CA -0.039 45.101 45.100 0.067 0.000 0.686 176 G HN 0.336 nan 8.290 nan 0.000 0.515 177 C N 0.430 119.777 119.300 0.079 0.000 2.642 177 C HA 0.614 5.076 4.460 0.003 0.000 0.420 177 C C 1.934 176.877 174.990 -0.079 0.000 1.349 177 C CA 1.432 60.474 59.018 0.039 0.000 1.821 177 C CB 0.215 28.041 27.740 0.143 0.000 2.637 177 C HN 1.099 nan 8.230 nan 0.000 0.605 178 K N 3.428 123.654 120.400 -0.290 0.000 2.323 178 K HA 0.166 4.488 4.320 0.003 0.000 0.197 178 K C 0.360 176.461 176.600 -0.832 0.000 1.043 178 K CA 0.773 56.701 56.287 -0.598 0.000 0.997 178 K CB -0.162 31.859 32.500 -0.799 0.000 0.807 178 K HN 0.879 nan 8.250 nan 0.000 0.497 179 Y N 1.612 121.737 120.300 -0.291 0.000 2.863 179 Y HA 0.364 4.916 4.550 0.003 0.000 0.348 179 Y C -0.634 175.160 175.900 -0.177 0.000 1.028 179 Y CA -1.944 55.987 58.100 -0.282 0.000 1.213 179 Y CB 0.307 38.699 38.460 -0.114 0.000 1.120 179 Y HN 0.300 nan 8.280 nan 0.000 0.598 180 Y N -0.297 120.107 120.300 0.174 0.000 2.307 180 Y HA 0.626 5.178 4.550 0.003 0.000 0.324 180 Y C 0.551 176.514 175.900 0.104 0.000 1.238 180 Y CA -1.757 56.419 58.100 0.127 0.000 1.280 180 Y CB 0.500 39.017 38.460 0.095 0.000 1.248 180 Y HN 0.347 nan 8.280 nan 0.000 0.508 181 S N -0.870 114.988 115.700 0.264 0.000 2.747 181 S HA 0.270 4.742 4.470 0.003 0.000 0.300 181 S C 1.073 175.711 174.600 0.064 0.000 1.121 181 S CA -0.151 58.130 58.200 0.134 0.000 0.995 181 S CB 0.947 64.203 63.200 0.093 0.000 1.113 181 S HN 0.887 nan 8.310 nan 0.000 0.547 182 T N -1.688 112.817 114.554 -0.081 0.000 2.869 182 T HA -0.113 4.239 4.350 0.003 0.000 0.270 182 T C 1.936 176.525 174.700 -0.184 0.000 1.082 182 T CA 1.264 63.137 62.100 -0.379 0.000 1.123 182 T CB -1.137 67.247 68.868 -0.806 0.000 0.856 182 T HN 0.974 nan 8.240 nan 0.000 0.499 183 A N 1.926 124.738 122.820 -0.013 0.000 2.032 183 A HA -0.007 4.315 4.320 0.003 0.000 0.221 183 A C 2.720 180.394 177.584 0.149 0.000 1.165 183 A CA 1.897 53.988 52.037 0.090 0.000 0.645 183 A CB -1.212 17.846 19.000 0.098 0.000 0.807 183 A HN 0.914 nan 8.150 nan 0.000 0.453 184 V N -2.120 117.866 119.914 0.120 0.000 2.490 184 V HA -0.218 3.904 4.120 0.003 0.000 0.250 184 V C 1.639 177.850 176.094 0.195 0.000 1.061 184 V CA 2.411 64.788 62.300 0.128 0.000 1.064 184 V CB -0.779 31.057 31.823 0.021 0.000 0.670 184 V HN 0.409 nan 8.190 nan 0.000 0.461 185 D N 0.398 120.918 120.400 0.201 0.000 2.194 185 D HA 0.018 4.660 4.640 0.003 0.000 0.204 185 D C 2.227 178.677 176.300 0.250 0.000 0.964 185 D CA 1.140 55.284 54.000 0.240 0.000 0.846 185 D CB -0.027 41.006 40.800 0.388 0.000 0.962 185 D HN 0.409 nan 8.370 nan 0.000 0.490 186 I N 0.508 121.241 120.570 0.271 0.000 2.179 186 I HA -0.220 3.952 4.170 0.003 0.000 0.242 186 I C 2.412 178.666 176.117 0.229 0.000 1.088 186 I CA 0.749 62.186 61.300 0.228 0.000 1.357 186 I CB -0.989 37.138 38.000 0.212 0.000 1.051 186 I HN 0.266 nan 8.210 nan 0.000 0.409 187 W N 2.316 123.679 121.300 0.104 0.000 2.301 187 W HA -0.292 4.369 4.660 0.002 0.000 0.325 187 W C 2.641 179.249 176.519 0.149 0.000 1.250 187 W CA 2.283 59.695 57.345 0.112 0.000 1.261 187 W CB -0.473 29.047 29.460 0.100 0.000 1.157 187 W HN 0.110 nan 8.180 nan 0.000 0.473 188 S N 1.117 117.069 115.700 0.421 0.000 2.370 188 S HA -0.248 4.224 4.470 0.003 0.000 0.226 188 S C 1.694 176.390 174.600 0.161 0.000 1.033 188 S CA 1.663 60.063 58.200 0.333 0.000 1.011 188 S CB -0.897 62.446 63.200 0.238 0.000 0.852 188 S HN 0.289 nan 8.310 nan 0.000 0.457 189 L N 2.037 123.327 121.223 0.112 0.000 2.093 189 L HA 0.090 4.432 4.340 0.003 0.000 0.208 189 L C 2.223 179.147 176.870 0.091 0.000 1.085 189 L CA 1.788 56.671 54.840 0.071 0.000 0.755 189 L CB -1.247 40.852 42.059 0.067 0.000 0.904 189 L HN 0.292 nan 8.230 nan 0.000 0.435 190 G N -1.253 107.576 108.800 0.049 0.000 2.422 190 G HA2 -0.269 3.693 3.960 0.003 0.000 0.218 190 G HA3 -0.269 3.693 3.960 0.003 0.000 0.218 190 G C 1.571 176.454 174.900 -0.028 0.000 1.146 190 G CA 1.001 46.114 45.100 0.021 0.000 0.769 190 G HN 0.526 nan 8.290 nan 0.000 0.547 191 C N 0.291 119.548 119.300 -0.073 0.000 2.440 191 C HA 0.088 4.549 4.460 0.003 0.000 0.278 191 C C 2.833 177.899 174.990 0.127 0.000 1.295 191 C CA 0.343 59.347 59.018 -0.023 0.000 1.738 191 C CB -0.911 26.924 27.740 0.157 0.000 1.987 191 C HN 0.474 nan 8.230 nan 0.000 0.492 192 I N 0.006 120.686 120.570 0.183 0.000 2.252 192 I HA -0.213 3.959 4.170 0.003 0.000 0.245 192 I C 2.396 178.616 176.117 0.171 0.000 1.102 192 I CA 1.651 63.036 61.300 0.141 0.000 1.385 192 I CB -0.599 37.405 38.000 0.006 0.000 1.064 192 I HN 0.356 nan 8.210 nan 0.000 0.414 193 F N 1.934 121.886 119.950 0.003 0.000 2.043 193 F HA -0.384 4.144 4.527 0.002 0.000 0.297 193 F C 2.643 178.420 175.800 -0.038 0.000 1.121 193 F CA 1.641 59.640 58.000 -0.000 0.000 1.199 193 F CB -0.074 38.910 39.000 -0.028 0.000 0.968 193 F HN 0.059 nan 8.300 nan 0.000 0.478 194 A N -0.141 122.546 122.820 -0.221 0.000 1.917 194 A HA -0.319 4.003 4.320 0.003 0.000 0.219 194 A C 2.057 179.506 177.584 -0.224 0.000 1.182 194 A CA 2.078 53.898 52.037 -0.363 0.000 0.633 194 A CB -1.098 17.679 19.000 -0.372 0.000 0.819 194 A HN 0.670 nan 8.150 nan 0.000 0.448 195 E N -0.738 119.402 120.200 -0.101 0.000 2.072 195 E HA -0.173 4.179 4.350 0.003 0.000 0.191 195 E C 2.072 178.660 176.600 -0.020 0.000 0.985 195 E CA 1.287 57.661 56.400 -0.045 0.000 0.801 195 E CB -0.212 29.532 29.700 0.074 0.000 0.750 195 E HN 0.652 nan 8.360 nan 0.000 0.452 196 M N 0.030 119.650 119.600 0.033 0.000 2.108 196 M HA -0.172 4.310 4.480 0.003 0.000 0.261 196 M C 2.275 178.578 176.300 0.005 0.000 1.066 196 M CA 1.114 56.448 55.300 0.056 0.000 1.107 196 M CB -0.026 32.676 32.600 0.170 0.000 1.356 196 M HN 0.115 nan 8.290 nan 0.000 0.406 197 V N -0.033 119.849 119.914 -0.053 0.000 2.379 197 V HA -0.200 3.922 4.120 0.003 0.000 0.245 197 V C 2.486 178.517 176.094 -0.105 0.000 1.044 197 V CA 2.272 64.515 62.300 -0.096 0.000 1.036 197 V CB -0.947 30.734 31.823 -0.237 0.000 0.664 197 V HN 0.633 nan 8.190 nan 0.000 0.453 198 T N -3.184 111.291 114.554 -0.133 0.000 3.037 198 T HA 0.067 4.419 4.350 0.003 0.000 0.251 198 T C 1.086 175.724 174.700 -0.103 0.000 1.079 198 T CA 0.208 62.230 62.100 -0.130 0.000 1.067 198 T CB -0.059 68.705 68.868 -0.173 0.000 0.948 198 T HN 0.467 nan 8.240 nan 0.000 0.496 199 R N -0.319 120.130 120.500 -0.085 0.000 3.875 199 R HA -0.126 4.215 4.340 0.003 0.000 0.321 199 R C -0.017 176.240 176.300 -0.071 0.000 1.196 199 R CA 0.656 56.716 56.100 -0.066 0.000 0.868 199 R CB -1.955 28.308 30.300 -0.062 0.000 1.333 199 R HN 0.476 nan 8.270 nan 0.000 0.522 200 R N -0.064 120.376 120.500 -0.100 0.000 2.725 200 R HA 0.636 4.977 4.340 0.003 0.000 0.277 200 R C -0.754 175.445 176.300 -0.169 0.000 0.987 200 R CA 0.032 56.055 56.100 -0.129 0.000 0.901 200 R CB 1.573 31.778 30.300 -0.158 0.000 1.207 200 R HN 0.202 nan 8.270 nan 0.000 0.463 201 A N 2.993 125.686 122.820 -0.212 0.000 2.531 201 A HA 0.019 4.341 4.320 0.003 0.000 0.236 201 A C 0.784 178.124 177.584 -0.408 0.000 1.062 201 A CA -0.125 51.732 52.037 -0.300 0.000 0.760 201 A CB 0.223 18.849 19.000 -0.623 0.000 0.995 201 A HN 0.751 nan 8.150 nan 0.000 0.501 202 L N 1.772 122.726 121.223 -0.449 0.000 2.023 202 L HA 0.187 4.528 4.340 0.003 0.000 0.205 202 L C 0.555 176.955 176.870 -0.784 0.000 1.073 202 L CA 1.792 56.204 54.840 -0.712 0.000 0.745 202 L CB -0.357 41.138 42.059 -0.939 0.000 0.900 202 L HN 0.639 nan 8.230 nan 0.000 0.435 203 F N 1.180 120.925 119.950 -0.341 0.000 2.622 203 F HA 0.349 4.877 4.527 0.002 0.000 0.338 203 F C -2.027 173.435 175.800 -0.564 0.000 1.334 203 F CA -1.667 56.133 58.000 -0.333 0.000 1.179 203 F CB 0.696 39.606 39.000 -0.150 0.000 1.471 203 F HN 0.028 nan 8.300 nan 0.000 0.576 204 P HA 0.100 nan 4.420 nan 0.000 0.230 204 P C 0.499 177.462 177.300 -0.562 0.000 1.791 204 P CA 0.287 62.490 63.100 -1.496 0.000 1.020 204 P CB 0.265 31.102 31.700 -1.438 0.000 1.977 205 G N 2.235 110.938 108.800 -0.162 0.000 2.483 205 G HA2 0.183 4.145 3.960 0.003 0.000 0.248 205 G HA3 0.183 4.145 3.960 0.003 0.000 0.248 205 G C 0.455 175.488 174.900 0.221 0.000 1.248 205 G CA -0.395 44.731 45.100 0.043 0.000 0.838 205 G HN 0.338 nan 8.290 nan 0.000 0.566 206 D N -1.438 119.025 120.400 0.106 0.000 2.479 206 D HA 0.148 4.789 4.640 0.003 0.000 0.218 206 D C 0.682 177.002 176.300 0.033 0.000 1.177 206 D CA 0.222 54.286 54.000 0.106 0.000 0.830 206 D CB 0.197 41.049 40.800 0.087 0.000 1.014 206 D HN 0.476 nan 8.370 nan 0.000 0.503 207 S N -1.588 114.111 115.700 -0.001 0.000 2.643 207 S HA 0.299 4.770 4.470 0.003 0.000 0.270 207 S C 0.519 175.075 174.600 -0.074 0.000 1.166 207 S CA -0.786 57.391 58.200 -0.038 0.000 0.815 207 S CB 1.552 64.717 63.200 -0.058 0.000 1.139 207 S HN -0.142 nan 8.310 nan 0.000 0.472 208 E N -0.174 119.974 120.200 -0.088 0.000 2.077 208 E HA -0.109 4.242 4.350 0.003 0.000 0.193 208 E C 1.571 178.034 176.600 -0.229 0.000 0.989 208 E CA 1.387 57.716 56.400 -0.119 0.000 0.800 208 E CB -0.257 29.392 29.700 -0.086 0.000 0.746 208 E HN 0.551 nan 8.360 nan 0.000 0.452 209 I N 1.478 121.873 120.570 -0.292 0.000 2.439 209 I HA -0.198 3.973 4.170 0.003 0.000 0.251 209 I C 1.857 177.597 176.117 -0.628 0.000 1.139 209 I CA 1.344 62.304 61.300 -0.565 0.000 1.438 209 I CB -0.031 37.621 38.000 -0.579 0.000 1.085 209 I HN -0.028 nan 8.210 nan 0.000 0.427 210 D N -0.647 119.552 120.400 -0.334 0.000 2.117 210 D HA -0.264 4.378 4.640 0.003 0.000 0.198 210 D C 2.146 178.324 176.300 -0.204 0.000 0.982 210 D CA 1.127 55.001 54.000 -0.209 0.000 0.828 210 D CB -0.020 40.720 40.800 -0.101 0.000 0.967 210 D HN 0.290 nan 8.370 nan 0.000 0.464 211 Q N -0.285 119.402 119.800 -0.190 0.000 2.030 211 Q HA -0.119 4.223 4.340 0.003 0.000 0.204 211 Q C 1.998 177.810 176.000 -0.312 0.000 0.986 211 Q CA 1.172 56.873 55.803 -0.171 0.000 0.843 211 Q CB -0.693 27.991 28.738 -0.091 0.000 0.904 211 Q HN 0.342 nan 8.270 nan 0.000 0.420 212 L N -0.355 120.609 121.223 -0.432 0.000 2.012 212 L HA -0.120 4.222 4.340 0.003 0.000 0.210 212 L C 2.150 178.488 176.870 -0.887 0.000 1.073 212 L CA 1.836 56.244 54.840 -0.720 0.000 0.748 212 L CB -0.832 40.740 42.059 -0.812 0.000 0.891 212 L HN 0.405 nan 8.230 nan 0.000 0.431 213 F N -1.236 118.261 119.950 -0.755 0.000 2.293 213 F HA -0.184 4.345 4.527 0.003 0.000 0.300 213 F C 2.562 178.008 175.800 -0.589 0.000 1.086 213 F CA 0.137 57.779 58.000 -0.597 0.000 1.375 213 F CB -0.121 38.706 39.000 -0.289 0.000 1.045 213 F HN 0.094 nan 8.300 nan 0.000 0.516 214 R N 0.700 121.038 120.500 -0.269 0.000 2.066 214 R HA -0.140 4.202 4.340 0.003 0.000 0.232 214 R C 2.138 178.242 176.300 -0.326 0.000 1.131 214 R CA 1.367 57.319 56.100 -0.246 0.000 0.955 214 R CB -0.386 29.835 30.300 -0.131 0.000 0.851 214 R HN 0.276 nan 8.270 nan 0.000 0.432 215 I N 0.025 120.242 120.570 -0.588 0.000 2.163 215 I HA -0.328 3.843 4.170 0.003 0.000 0.243 215 I C 2.026 178.150 176.117 0.012 0.000 1.085 215 I CA 1.649 62.522 61.300 -0.711 0.000 1.347 215 I CB -0.361 37.369 38.000 -0.450 0.000 1.044 215 I HN 0.176 nan 8.210 nan 0.000 0.408 216 F N 0.571 120.487 119.950 -0.057 0.000 2.171 216 F HA -0.175 4.355 4.527 0.004 0.000 0.300 216 F C 2.786 178.566 175.800 -0.034 0.000 1.090 216 F CA 0.567 58.633 58.000 0.110 0.000 1.293 216 F CB -0.326 38.807 39.000 0.221 0.000 1.013 216 F HN -0.021 nan 8.300 nan 0.000 0.486 217 R N -0.225 120.129 120.500 -0.243 0.000 2.148 217 R HA -0.084 4.257 4.340 0.003 0.000 0.227 217 R C 1.948 178.185 176.300 -0.106 0.000 1.103 217 R CA 1.648 57.471 56.100 -0.462 0.000 0.983 217 R CB -0.509 29.340 30.300 -0.752 0.000 0.874 217 R HN 0.226 nan 8.270 nan 0.000 0.451 218 T N 0.766 115.325 114.554 0.008 0.000 2.866 218 T HA 0.091 4.443 4.350 0.003 0.000 0.250 218 T C 1.710 176.474 174.700 0.106 0.000 1.033 218 T CA 0.651 62.791 62.100 0.066 0.000 1.145 218 T CB 0.123 69.121 68.868 0.217 0.000 0.866 218 T HN 0.095 nan 8.240 nan 0.000 0.434 219 L N 0.483 121.827 121.223 0.202 0.000 2.567 219 L HA 0.387 4.729 4.340 0.003 0.000 0.225 219 L C 1.116 178.221 176.870 0.392 0.000 1.119 219 L CA -0.191 54.805 54.840 0.260 0.000 0.871 219 L CB -0.373 41.782 42.059 0.160 0.000 1.036 219 L HN 0.455 nan 8.230 nan 0.000 0.459 220 G N 0.210 109.228 108.800 0.362 0.000 2.788 220 G HA2 -0.181 3.781 3.960 0.003 0.000 0.686 220 G HA3 -0.181 3.781 3.960 0.003 0.000 0.686 220 G C -0.283 174.769 174.900 0.255 0.000 1.147 220 G CA -0.900 44.390 45.100 0.316 0.000 0.755 220 G HN -0.083 nan 8.290 nan 0.000 0.634 221 T N 4.922 119.534 114.554 0.096 0.000 2.829 221 T HA 0.435 4.786 4.350 0.003 0.000 0.293 221 T C -1.284 173.204 174.700 -0.354 0.000 0.970 221 T CA 0.284 62.182 62.100 -0.336 0.000 1.168 221 T CB 0.929 69.674 68.868 -0.205 0.000 0.911 221 T HN 0.626 nan 8.240 nan 0.000 0.535 222 P HA 0.267 nan 4.420 nan 0.000 0.271 222 P C -0.872 176.314 177.300 -0.190 0.000 1.218 222 P CA -0.352 62.453 63.100 -0.492 0.000 0.780 222 P CB 0.749 32.052 31.700 -0.662 0.000 0.901 223 D N -0.264 120.084 120.400 -0.087 0.000 2.732 223 D HA 0.170 4.811 4.640 0.003 0.000 0.292 223 D C 0.796 177.066 176.300 -0.049 0.000 1.135 223 D CA -0.652 53.307 54.000 -0.069 0.000 1.071 223 D CB 0.209 40.990 40.800 -0.032 0.000 1.457 223 D HN 0.107 nan 8.370 nan 0.000 0.547 224 E N -0.420 119.732 120.200 -0.081 0.000 2.265 224 E HA -0.064 4.288 4.350 0.003 0.000 0.196 224 E C 1.945 178.554 176.600 0.015 0.000 0.996 224 E CA 0.549 56.916 56.400 -0.056 0.000 0.832 224 E CB -0.098 29.553 29.700 -0.082 0.000 0.756 224 E HN 0.346 nan 8.360 nan 0.000 0.491 225 V N 0.591 120.521 119.914 0.026 0.000 2.270 225 V HA -0.168 3.954 4.120 0.003 0.000 0.245 225 V C 2.382 178.525 176.094 0.081 0.000 1.043 225 V CA 1.548 63.875 62.300 0.046 0.000 1.014 225 V CB -0.396 31.451 31.823 0.041 0.000 0.645 225 V HN 0.132 nan 8.190 nan 0.000 0.447 226 V N -1.865 118.117 119.914 0.114 0.000 2.649 226 V HA 0.011 4.132 4.120 0.003 0.000 0.248 226 V C 0.404 176.644 176.094 0.243 0.000 1.054 226 V CA 0.834 63.232 62.300 0.164 0.000 1.073 226 V CB 0.449 32.398 31.823 0.210 0.000 0.699 226 V HN 0.713 nan 8.190 nan 0.000 0.463 227 W N 2.729 124.032 121.300 0.006 0.000 2.481 227 W HA 0.506 5.168 4.660 0.002 0.000 0.285 227 W C -3.111 173.392 176.519 -0.027 0.000 1.017 227 W CA -3.438 53.913 57.345 0.011 0.000 1.499 227 W CB 0.689 30.152 29.460 0.004 0.000 1.381 227 W HN 0.124 nan 8.180 nan 0.000 0.390 228 P HA 0.244 nan 4.420 nan 0.000 0.262 228 P C 0.874 178.179 177.300 0.009 0.000 1.199 228 P CA 1.929 65.082 63.100 0.089 0.000 0.763 228 P CB 0.741 32.498 31.700 0.094 0.000 0.790 229 G N 2.080 110.797 108.800 -0.139 0.000 2.195 229 G HA2 -0.302 3.660 3.960 0.003 0.000 0.224 229 G HA3 -0.302 3.660 3.960 0.003 0.000 0.224 229 G C 0.966 175.598 174.900 -0.446 0.000 0.990 229 G CA 0.103 45.072 45.100 -0.219 0.000 0.639 229 G HN 0.493 nan 8.290 nan 0.000 0.514 230 V N 1.957 121.462 119.914 -0.682 0.000 2.392 230 V HA -0.113 4.009 4.120 0.003 0.000 0.249 230 V C 2.974 178.545 176.094 -0.871 0.000 1.059 230 V CA 3.888 65.594 62.300 -0.990 0.000 1.051 230 V CB -0.506 30.687 31.823 -1.049 0.000 0.658 230 V HN 1.079 nan 8.190 nan 0.000 0.455 231 T N -2.213 111.808 114.554 -0.889 0.000 3.085 231 T HA -0.061 4.291 4.350 0.003 0.000 0.263 231 T C 1.582 175.934 174.700 -0.580 0.000 1.127 231 T CA 1.162 62.530 62.100 -1.220 0.000 1.103 231 T CB -0.331 68.061 68.868 -0.793 0.000 0.921 231 T HN 0.698 nan 8.240 nan 0.000 0.510 232 S N 0.374 115.846 115.700 -0.379 0.000 2.540 232 S HA 0.362 4.834 4.470 0.003 0.000 0.218 232 S C 0.759 175.277 174.600 -0.137 0.000 0.977 232 S CA -0.795 57.288 58.200 -0.197 0.000 0.918 232 S CB -0.629 62.481 63.200 -0.151 0.000 0.806 232 S HN 0.439 nan 8.310 nan 0.000 0.496 233 M N 1.752 121.251 119.600 -0.168 0.000 2.250 233 M HA 0.193 4.675 4.480 0.003 0.000 0.325 233 M C -1.594 174.710 176.300 0.005 0.000 1.084 233 M CA -1.398 53.855 55.300 -0.078 0.000 1.161 233 M CB -0.310 32.229 32.600 -0.102 0.000 1.481 233 M HN -0.038 nan 8.290 nan 0.000 0.449 234 P HA -0.146 nan 4.420 nan 0.000 0.216 234 P C 0.175 177.501 177.300 0.043 0.000 1.150 234 P CA 1.411 64.521 63.100 0.017 0.000 0.837 234 P CB 0.171 31.875 31.700 0.006 0.000 0.786 235 D N -3.443 117.007 120.400 0.082 0.000 2.402 235 D HA 0.044 4.686 4.640 0.003 0.000 0.216 235 D C 0.131 176.531 176.300 0.167 0.000 1.128 235 D CA -0.333 53.731 54.000 0.106 0.000 0.833 235 D CB -0.533 40.334 40.800 0.113 0.000 0.971 235 D HN 0.204 nan 8.370 nan 0.000 0.503 236 Y N 2.310 122.625 120.300 0.026 0.000 2.511 236 Y HA 0.120 4.672 4.550 0.003 0.000 0.332 236 Y C -0.011 175.673 175.900 -0.359 0.000 1.177 236 Y CA 0.077 58.139 58.100 -0.064 0.000 1.422 236 Y CB 0.476 38.885 38.460 -0.085 0.000 1.271 236 Y HN -0.372 nan 8.280 nan 0.000 0.550 237 K N 7.715 127.146 120.400 -1.616 0.000 2.426 237 K HA 0.262 4.584 4.320 0.003 0.000 0.254 237 K C -2.338 173.441 176.600 -1.367 0.000 0.936 237 K CA -2.051 53.513 56.287 -1.205 0.000 0.801 237 K CB 1.587 33.545 32.500 -0.903 0.000 1.139 237 K HN 0.390 nan 8.250 nan 0.000 0.424 238 P HA -0.187 nan 4.420 nan 0.000 0.218 238 P C 0.996 178.145 177.300 -0.252 0.000 1.146 238 P CA 1.275 64.230 63.100 -0.242 0.000 0.813 238 P CB 0.272 31.935 31.700 -0.061 0.000 0.778 239 S N -2.524 113.008 115.700 -0.281 0.000 2.603 239 S HA -0.029 4.443 4.470 0.003 0.000 0.229 239 S C 0.591 175.173 174.600 -0.030 0.000 0.972 239 S CA -0.146 57.969 58.200 -0.141 0.000 0.935 239 S CB -1.191 61.955 63.200 -0.091 0.000 0.769 239 S HN -0.134 nan 8.310 nan 0.000 0.536 240 F N 3.657 123.534 119.950 -0.122 0.000 2.623 240 F HA 0.306 4.835 4.527 0.003 0.000 0.383 240 F C -1.976 173.664 175.800 -0.267 0.000 1.077 240 F CA -2.657 55.305 58.000 -0.063 0.000 1.268 240 F CB -0.889 38.133 39.000 0.036 0.000 1.053 240 F HN 0.069 nan 8.300 nan 0.000 0.571 241 P HA 0.030 nan 4.420 nan 0.000 0.267 241 P C -0.795 176.076 177.300 -0.714 0.000 1.200 241 P CA -0.035 62.602 63.100 -0.772 0.000 0.772 241 P CB 0.421 31.190 31.700 -1.551 0.000 0.855 242 K N 2.669 122.730 120.400 -0.566 0.000 2.268 242 K HA 0.251 4.573 4.320 0.003 0.000 0.276 242 K C -0.649 175.761 176.600 -0.318 0.000 1.080 242 K CA -0.251 55.852 56.287 -0.307 0.000 0.910 242 K CB 0.816 33.215 32.500 -0.170 0.000 1.163 242 K HN 0.487 nan 8.250 nan 0.000 0.465 243 W N 1.254 122.534 121.300 -0.032 0.000 2.551 243 W HA 0.413 5.075 4.660 0.003 0.000 0.330 243 W C 0.155 176.688 176.519 0.023 0.000 1.063 243 W CA -1.139 56.206 57.345 -0.000 0.000 1.222 243 W CB 1.590 31.064 29.460 0.024 0.000 1.349 243 W HN 0.499 nan 8.180 nan 0.000 0.536 244 A N 3.376 126.355 122.820 0.264 0.000 2.388 244 A HA 0.357 4.679 4.320 0.003 0.000 0.257 244 A C 0.364 178.057 177.584 0.182 0.000 1.095 244 A CA -0.466 51.675 52.037 0.174 0.000 0.791 244 A CB 0.297 19.373 19.000 0.127 0.000 1.029 244 A HN 0.682 nan 8.150 nan 0.000 0.489 245 R N 1.643 122.243 120.500 0.166 0.000 2.537 245 R HA 0.105 4.447 4.340 0.003 0.000 0.280 245 R C -0.407 175.962 176.300 0.115 0.000 1.058 245 R CA -0.077 56.121 56.100 0.164 0.000 1.057 245 R CB 0.337 30.750 30.300 0.188 0.000 0.973 245 R HN 0.766 nan 8.270 nan 0.000 0.438 246 Q N 2.222 122.071 119.800 0.081 0.000 2.227 246 Q HA 0.149 4.490 4.340 0.003 0.000 0.245 246 Q C -0.732 175.294 176.000 0.043 0.000 0.926 246 Q CA -0.351 55.471 55.803 0.032 0.000 0.895 246 Q CB 1.197 29.916 28.738 -0.031 0.000 1.230 246 Q HN 0.613 nan 8.270 nan 0.000 0.450 247 D N 1.373 121.798 120.400 0.041 0.000 2.350 247 D HA 0.029 4.671 4.640 0.003 0.000 0.249 247 D C 0.652 176.985 176.300 0.055 0.000 1.119 247 D CA 0.026 54.076 54.000 0.083 0.000 0.886 247 D CB 0.613 41.451 40.800 0.063 0.000 1.195 247 D HN 0.440 nan 8.370 nan 0.000 0.437 248 F N 1.241 121.167 119.950 -0.041 0.000 2.269 248 F HA -0.245 4.284 4.527 0.003 0.000 0.301 248 F C 2.754 178.500 175.800 -0.089 0.000 1.082 248 F CA 1.105 59.057 58.000 -0.080 0.000 1.360 248 F CB 0.034 38.975 39.000 -0.099 0.000 1.041 248 F HN 0.346 nan 8.300 nan 0.000 0.512 249 S N -0.137 115.624 115.700 0.101 0.000 2.402 249 S HA -0.328 4.144 4.470 0.003 0.000 0.233 249 S C 1.987 176.569 174.600 -0.031 0.000 1.030 249 S CA 1.635 59.851 58.200 0.027 0.000 1.003 249 S CB -0.578 62.636 63.200 0.023 0.000 0.813 249 S HN 0.483 nan 8.310 nan 0.000 0.477 250 K N 0.529 120.895 120.400 -0.058 0.000 2.167 250 K HA 0.089 4.411 4.320 0.003 0.000 0.203 250 K C 1.901 178.405 176.600 -0.160 0.000 1.052 250 K CA 0.968 57.198 56.287 -0.096 0.000 0.956 250 K CB -0.122 32.326 32.500 -0.087 0.000 0.735 250 K HN 0.351 nan 8.250 nan 0.000 0.451 251 V N 0.762 120.530 119.914 -0.242 0.000 2.323 251 V HA -0.133 3.988 4.120 0.003 0.000 0.244 251 V C 1.340 177.251 176.094 -0.304 0.000 1.041 251 V CA 1.508 63.595 62.300 -0.354 0.000 1.025 251 V CB 0.296 31.727 31.823 -0.653 0.000 0.656 251 V HN 0.309 nan 8.190 nan 0.000 0.451 252 V N -3.844 115.927 119.914 -0.239 0.000 2.647 252 V HA 0.424 4.546 4.120 0.003 0.000 0.305 252 V C -1.815 174.189 176.094 -0.150 0.000 1.162 252 V CA -1.277 60.892 62.300 -0.218 0.000 1.248 252 V CB 0.280 31.940 31.823 -0.270 0.000 1.508 252 V HN 0.240 nan 8.190 nan 0.000 0.647 253 P HA -0.072 nan 4.420 nan 0.000 0.216 253 P C -1.171 176.093 177.300 -0.061 0.000 1.157 253 P CA 2.299 65.352 63.100 -0.079 0.000 0.880 253 P CB -1.013 30.642 31.700 -0.075 0.000 0.791 254 P HA -0.125 nan 4.420 nan 0.000 0.217 254 P C 0.458 177.741 177.300 -0.029 0.000 1.148 254 P CA 0.743 63.817 63.100 -0.042 0.000 0.834 254 P CB -0.340 31.334 31.700 -0.045 0.000 0.783 255 L N 1.128 122.319 121.223 -0.052 0.000 2.455 255 L HA 0.064 4.405 4.340 0.003 0.000 0.272 255 L C 0.551 177.418 176.870 -0.006 0.000 1.174 255 L CA -0.396 54.421 54.840 -0.038 0.000 0.869 255 L CB -0.366 41.609 42.059 -0.141 0.000 1.130 255 L HN -0.011 nan 8.230 nan 0.000 0.474 256 D N 1.920 122.350 120.400 0.051 0.000 2.372 256 D HA -0.033 4.609 4.640 0.003 0.000 0.243 256 D C 0.809 177.131 176.300 0.036 0.000 1.297 256 D CA -0.064 53.971 54.000 0.057 0.000 0.958 256 D CB 0.424 41.283 40.800 0.099 0.000 1.114 256 D HN 0.592 nan 8.370 nan 0.000 0.496 257 E N -0.594 119.628 120.200 0.038 0.000 2.150 257 E HA -0.173 4.179 4.350 0.003 0.000 0.193 257 E C 1.025 177.644 176.600 0.032 0.000 0.985 257 E CA 1.286 57.697 56.400 0.018 0.000 0.814 257 E CB -0.312 29.401 29.700 0.021 0.000 0.752 257 E HN 0.466 nan 8.360 nan 0.000 0.466 258 D N -0.596 119.870 120.400 0.108 0.000 2.117 258 D HA -0.060 4.582 4.640 0.003 0.000 0.198 258 D C 1.801 178.099 176.300 -0.003 0.000 0.982 258 D CA 1.455 55.583 54.000 0.213 0.000 0.828 258 D CB -0.639 40.365 40.800 0.341 0.000 0.967 258 D HN 0.371 nan 8.370 nan 0.000 0.464 259 G N 0.817 109.534 108.800 -0.139 0.000 2.421 259 G HA2 -0.269 3.693 3.960 0.003 0.000 0.216 259 G HA3 -0.269 3.693 3.960 0.003 0.000 0.216 259 G C 1.730 176.384 174.900 -0.411 0.000 1.171 259 G CA 0.387 45.089 45.100 -0.663 0.000 0.775 259 G HN 0.221 nan 8.290 nan 0.000 0.543 260 R N 0.236 120.592 120.500 -0.240 0.000 2.092 260 R HA -0.007 4.335 4.340 0.003 0.000 0.231 260 R C 2.917 178.994 176.300 -0.371 0.000 1.119 260 R CA 1.224 57.180 56.100 -0.240 0.000 0.970 260 R CB -0.518 29.712 30.300 -0.116 0.000 0.864 260 R HN 0.419 nan 8.270 nan 0.000 0.440 261 S N 1.289 116.846 115.700 -0.239 0.000 2.359 261 S HA -0.154 4.318 4.470 0.003 0.000 0.224 261 S C 1.944 176.392 174.600 -0.253 0.000 1.035 261 S CA 1.240 59.338 58.200 -0.171 0.000 1.018 261 S CB -0.162 63.078 63.200 0.067 0.000 0.876 261 S HN 0.245 nan 8.310 nan 0.000 0.448 262 L N 1.183 122.124 121.223 -0.470 0.000 2.027 262 L HA 0.133 4.475 4.340 0.003 0.000 0.206 262 L C 2.192 178.861 176.870 -0.335 0.000 1.074 262 L CA 1.784 56.248 54.840 -0.628 0.000 0.745 262 L CB -1.015 40.450 42.059 -0.990 0.000 0.898 262 L HN 0.465 nan 8.230 nan 0.000 0.433 263 L N -0.395 120.668 121.223 -0.268 0.000 2.017 263 L HA -0.175 4.166 4.340 0.003 0.000 0.208 263 L C 2.746 179.436 176.870 -0.300 0.000 1.073 263 L CA 2.198 56.948 54.840 -0.150 0.000 0.745 263 L CB -0.972 41.027 42.059 -0.100 0.000 0.894 263 L HN 0.586 nan 8.230 nan 0.000 0.432 264 S N -1.199 114.095 115.700 -0.677 0.000 2.370 264 S HA -0.300 4.172 4.470 0.003 0.000 0.226 264 S C 1.862 176.080 174.600 -0.636 0.000 1.033 264 S CA 1.501 59.188 58.200 -0.855 0.000 1.011 264 S CB -0.857 61.687 63.200 -1.093 0.000 0.852 264 S HN 0.694 nan 8.310 nan 0.000 0.457 265 Q N 0.489 119.979 119.800 -0.517 0.000 2.167 265 Q HA 0.133 4.475 4.340 0.003 0.000 0.202 265 Q C 2.198 178.061 176.000 -0.227 0.000 0.970 265 Q CA 1.276 56.804 55.803 -0.459 0.000 0.855 265 Q CB -0.395 28.271 28.738 -0.121 0.000 0.911 265 Q HN 0.631 nan 8.270 nan 0.000 0.438 266 M N -0.106 119.396 119.600 -0.163 0.000 2.476 266 M HA -0.045 4.436 4.480 0.003 0.000 0.262 266 M C 1.124 177.385 176.300 -0.064 0.000 1.079 266 M CA 0.988 56.256 55.300 -0.053 0.000 1.104 266 M CB 0.321 32.900 32.600 -0.036 0.000 1.409 266 M HN 0.143 nan 8.290 nan 0.000 0.467 267 L N -1.331 119.791 121.223 -0.169 0.000 2.818 267 L HA 0.197 4.539 4.340 0.003 0.000 0.243 267 L C -0.077 176.814 176.870 0.035 0.000 1.185 267 L CA -0.376 54.342 54.840 -0.203 0.000 0.988 267 L CB -0.520 41.365 42.059 -0.290 0.000 1.292 267 L HN 0.201 nan 8.230 nan 0.000 0.519 268 H N -1.313 117.804 119.070 0.077 0.000 2.928 268 H HA -0.062 4.496 4.556 0.003 0.000 0.338 268 H C 0.654 176.010 175.328 0.047 0.000 1.047 268 H CA 0.268 56.350 56.048 0.057 0.000 1.435 268 H CB 0.848 30.633 29.762 0.039 0.000 1.428 268 H HN 0.065 nan 8.280 nan 0.000 0.590 269 Y N 0.710 121.099 120.300 0.147 0.000 2.097 269 Y HA -0.232 4.320 4.550 0.003 0.000 0.282 269 Y C 1.524 176.858 175.900 -0.943 0.000 1.152 269 Y CA 1.072 59.015 58.100 -0.262 0.000 1.136 269 Y CB 0.205 38.614 38.460 -0.084 0.000 0.975 269 Y HN 0.646 nan 8.280 nan 0.000 0.498 270 D N 0.120 120.188 120.400 -0.554 0.000 2.339 270 D HA 0.035 4.677 4.640 0.003 0.000 0.256 270 D C -2.008 174.104 176.300 -0.314 0.000 1.214 270 D CA -2.063 51.489 54.000 -0.746 0.000 0.877 270 D CB 1.302 41.953 40.800 -0.249 0.000 1.111 270 D HN 0.012 nan 8.370 nan 0.000 0.478 271 P HA -0.122 nan 4.420 nan 0.000 0.218 271 P C 0.993 178.308 177.300 0.026 0.000 1.148 271 P CA 0.941 64.023 63.100 -0.029 0.000 0.822 271 P CB 0.245 31.979 31.700 0.058 0.000 0.784 272 N N -0.889 117.829 118.700 0.029 0.000 2.309 272 N HA -0.159 4.582 4.740 0.003 0.000 0.182 272 N C 1.551 177.078 175.510 0.029 0.000 1.018 272 N CA 1.087 54.163 53.050 0.044 0.000 0.876 272 N CB -0.190 38.335 38.487 0.062 0.000 0.972 272 N HN -0.147 nan 8.380 nan 0.000 0.434 273 K N 0.331 120.730 120.400 -0.002 0.000 2.356 273 K HA 0.185 4.507 4.320 0.003 0.000 0.195 273 K C 0.044 176.698 176.600 0.091 0.000 1.037 273 K CA -0.048 56.227 56.287 -0.020 0.000 1.014 273 K CB 0.152 32.552 32.500 -0.166 0.000 0.815 273 K HN 0.018 nan 8.250 nan 0.000 0.507 274 R N 1.072 121.653 120.500 0.135 0.000 2.623 274 R HA 0.042 4.384 4.340 0.003 0.000 0.271 274 R C -0.159 176.246 176.300 0.175 0.000 1.043 274 R CA -0.038 56.190 56.100 0.213 0.000 1.083 274 R CB 0.154 30.560 30.300 0.177 0.000 0.974 274 R HN 0.240 nan 8.270 nan 0.000 0.436 275 I N 3.092 123.768 120.570 0.177 0.000 2.752 275 I HA -0.084 4.087 4.170 0.003 0.000 0.287 275 I C 0.324 176.524 176.117 0.139 0.000 1.188 275 I CA 0.523 61.912 61.300 0.148 0.000 1.427 275 I CB 0.745 38.825 38.000 0.133 0.000 1.365 275 I HN 0.810 nan 8.210 nan 0.000 0.585 276 S N 5.732 121.512 115.700 0.133 0.000 2.632 276 S HA 0.429 4.901 4.470 0.003 0.000 0.267 276 S C 1.000 175.690 174.600 0.150 0.000 1.276 276 S CA -0.193 58.090 58.200 0.138 0.000 0.998 276 S CB 1.685 64.954 63.200 0.116 0.000 0.953 276 S HN 0.809 nan 8.310 nan 0.000 0.547 277 A N 1.632 124.556 122.820 0.173 0.000 1.902 277 A HA -0.085 4.237 4.320 0.003 0.000 0.217 277 A C 2.140 179.780 177.584 0.093 0.000 1.181 277 A CA 1.842 53.956 52.037 0.130 0.000 0.623 277 A CB -0.974 18.089 19.000 0.105 0.000 0.818 277 A HN 0.999 nan 8.150 nan 0.000 0.443 278 K N -0.119 120.336 120.400 0.092 0.000 2.026 278 K HA -0.046 4.275 4.320 0.003 0.000 0.208 278 K C 2.072 178.735 176.600 0.104 0.000 1.048 278 K CA 1.478 57.809 56.287 0.075 0.000 0.929 278 K CB -0.416 32.123 32.500 0.065 0.000 0.713 278 K HN 0.293 nan 8.250 nan 0.000 0.439 279 A N 0.952 123.843 122.820 0.119 0.000 1.933 279 A HA -0.068 4.253 4.320 0.003 0.000 0.218 279 A C 2.374 180.078 177.584 0.200 0.000 1.175 279 A CA 1.807 53.929 52.037 0.141 0.000 0.628 279 A CB -0.928 18.149 19.000 0.129 0.000 0.814 279 A HN 0.523 nan 8.150 nan 0.000 0.444 280 A N -0.120 122.825 122.820 0.207 0.000 1.902 280 A HA -0.062 4.260 4.320 0.003 0.000 0.217 280 A C 2.110 179.949 177.584 0.424 0.000 1.181 280 A CA 1.474 53.683 52.037 0.287 0.000 0.623 280 A CB -0.633 18.497 19.000 0.218 0.000 0.818 280 A HN 0.483 nan 8.150 nan 0.000 0.443 281 L N -0.921 120.456 121.223 0.257 0.000 2.187 281 L HA -0.202 4.140 4.340 0.003 0.000 0.213 281 L C 2.776 179.871 176.870 0.375 0.000 1.100 281 L CA 0.988 55.960 54.840 0.219 0.000 0.765 281 L CB -0.381 41.699 42.059 0.035 0.000 0.904 281 L HN 0.448 nan 8.230 nan 0.000 0.437 282 A N -2.264 120.739 122.820 0.306 0.000 2.208 282 A HA -0.072 4.250 4.320 0.003 0.000 0.209 282 A C 1.012 178.760 177.584 0.274 0.000 1.161 282 A CA -0.044 52.143 52.037 0.250 0.000 0.782 282 A CB -0.609 18.487 19.000 0.159 0.000 0.816 282 A HN 0.316 nan 8.150 nan 0.000 0.477 283 H N 0.674 119.920 119.070 0.293 0.000 2.897 283 H HA 0.084 4.641 4.556 0.003 0.000 0.347 283 H C -1.748 173.679 175.328 0.164 0.000 1.068 283 H CA -1.110 55.061 56.048 0.205 0.000 1.426 283 H CB 1.130 30.999 29.762 0.179 0.000 1.410 283 H HN 0.023 nan 8.280 nan 0.000 0.597 284 P HA -0.156 nan 4.420 nan 0.000 0.221 284 P C 1.470 178.854 177.300 0.140 0.000 1.145 284 P CA 0.896 64.000 63.100 0.006 0.000 0.795 284 P CB -0.263 31.366 31.700 -0.117 0.000 0.775 285 F N -0.652 119.389 119.950 0.152 0.000 2.192 285 F HA -0.200 4.328 4.527 0.003 0.000 0.301 285 F C 1.188 176.774 175.800 -0.357 0.000 1.079 285 F CA 1.268 59.152 58.000 -0.194 0.000 1.303 285 F CB -0.225 38.479 39.000 -0.492 0.000 1.024 285 F HN -0.181 nan 8.300 nan 0.000 0.494 286 F N -0.206 119.761 119.950 0.027 0.000 2.693 286 F HA 0.090 4.618 4.527 0.003 0.000 0.303 286 F C 2.085 177.737 175.800 -0.248 0.000 1.097 286 F CA -0.142 57.720 58.000 -0.229 0.000 1.330 286 F CB -0.906 37.992 39.000 -0.171 0.000 1.067 286 F HN 0.022 nan 8.300 nan 0.000 0.565 287 Q N 1.522 121.305 119.800 -0.028 0.000 2.077 287 Q HA -0.222 4.120 4.340 0.003 0.000 0.206 287 Q C 0.844 176.788 176.000 -0.094 0.000 0.989 287 Q CA 2.173 57.950 55.803 -0.043 0.000 0.853 287 Q CB -0.237 28.480 28.738 -0.035 0.000 0.907 287 Q HN 0.508 nan 8.270 nan 0.000 0.418 288 D N -0.595 119.721 120.400 -0.140 0.000 2.525 288 D HA 0.058 4.700 4.640 0.003 0.000 0.229 288 D C 0.239 176.432 176.300 -0.178 0.000 1.202 288 D CA -0.362 53.553 54.000 -0.141 0.000 0.828 288 D CB -0.308 40.418 40.800 -0.124 0.000 1.008 288 D HN -0.042 nan 8.370 nan 0.000 0.493 289 V N 1.202 120.978 119.914 -0.230 0.000 2.843 289 V HA 0.413 4.535 4.120 0.003 0.000 0.305 289 V C 0.383 176.358 176.094 -0.198 0.000 1.065 289 V CA 0.803 62.941 62.300 -0.270 0.000 1.116 289 V CB 0.953 32.462 31.823 -0.523 0.000 0.968 289 V HN 0.640 nan 8.190 nan 0.000 0.487 290 T N 3.093 117.566 114.554 -0.136 0.000 2.778 290 T HA 0.479 4.830 4.350 0.003 0.000 0.293 290 T C -0.707 173.968 174.700 -0.041 0.000 1.144 290 T CA -0.883 61.170 62.100 -0.078 0.000 1.010 290 T CB 1.655 70.482 68.868 -0.068 0.000 1.325 290 T HN 0.645 nan 8.240 nan 0.000 0.515 291 K N 1.920 122.307 120.400 -0.021 0.000 2.562 291 K HA 0.450 4.771 4.320 0.003 0.000 0.206 291 K C -2.619 173.968 176.600 -0.022 0.000 1.033 291 K CA -1.681 54.604 56.287 -0.004 0.000 1.029 291 K CB 0.331 32.844 32.500 0.022 0.000 1.393 291 K HN 0.428 nan 8.250 nan 0.000 0.539 292 P HA 0.036 nan 4.420 nan 0.000 0.274 292 P C -0.753 176.521 177.300 -0.043 0.000 1.237 292 P CA -0.722 62.351 63.100 -0.044 0.000 0.793 292 P CB 0.880 32.546 31.700 -0.057 0.000 0.977 293 V N -0.518 119.380 119.914 -0.027 0.000 2.432 293 V HA 0.474 4.596 4.120 0.003 0.000 0.275 293 V C -2.118 173.966 176.094 -0.016 0.000 1.043 293 V CA -1.978 60.307 62.300 -0.025 0.000 0.925 293 V CB 0.309 32.123 31.823 -0.016 0.000 0.985 293 V HN 0.459 nan 8.190 nan 0.000 0.466 294 P HA 0.170 nan 4.420 nan 0.000 0.271 294 P C -0.817 176.500 177.300 0.027 0.000 1.218 294 P CA 0.037 63.113 63.100 -0.041 0.000 0.780 294 P CB 0.464 32.013 31.700 -0.251 0.000 0.901 295 H N 2.856 121.962 119.070 0.059 0.000 3.014 295 H HA 0.308 4.866 4.556 0.003 0.000 0.266 295 H C 0.035 175.448 175.328 0.142 0.000 1.455 295 H CA -0.168 55.928 56.048 0.080 0.000 1.402 295 H CB -1.071 28.750 29.762 0.099 0.000 1.626 295 H HN 0.218 nan 8.280 nan 0.000 0.520 296 L N 0.000 121.058 121.223 -0.275 0.000 2.949 296 L HA 0.000 4.342 4.340 0.003 0.000 0.249 296 L CA 0.000 54.707 54.840 -0.222 0.000 0.813 296 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502