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 3fz3_1_D DATA FIRST_RESID 27 DATA SEQUENCE SPQNQcQLNQ LQAREPDNRI QAEAGQIETW NFNQGDFQcA GVAASRITIQ DATA SEQUENCE RNGLHLPSYS NAPQLIYIVQ GRGVLGAVFS GcPETFEESQ QXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXRQ LDRHQKTRRI REGDVVAIPA GVAYWSYNDG DQELVAVNLF DATA SEQUENCE HVSSDHNQLD QNPRKFYLAG NPENEFNQXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX NGNNVFSGFN TQLLAQALNV NEETARNLQG QNDNRNQIIQ DATA SEQUENCE VRGNLDFVQP PXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGLEETFcSL DATA SEQUENCE RLKENIGNPE RADIFSPRAG RISTLNSHNL PILRFLRLSA ERGFFYRNGI DATA SEQUENCE YSPHWNVNAH SVVYVIRGNA RVQVVNENGD AILDQEVQQG QLFIVPQNHG DATA SEQUENCE VIQQAGNQGF EYFAFKTEEN AFINTLAGRT SFLRALPDEV LANAYQISRE DATA SEQUENCE QARQLKYNRQ ETIALSS 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.613 174.600 0.022 0.000 1.055 27 S CA 0.000 58.212 58.200 0.019 0.000 1.107 27 S CB 0.000 63.209 63.200 0.016 0.000 0.593 28 P HA -0.202 nan 4.420 nan 0.000 0.216 28 P C 1.673 178.988 177.300 0.026 0.000 1.157 28 P CA 1.313 64.429 63.100 0.027 0.000 0.880 28 P CB 0.055 31.770 31.700 0.024 0.000 0.791 29 Q N -0.922 118.891 119.800 0.022 0.000 2.439 29 Q HA -0.092 4.251 4.340 0.005 0.000 0.211 29 Q C 0.269 176.282 176.000 0.022 0.000 0.978 29 Q CA 1.336 57.151 55.803 0.021 0.000 0.897 29 Q CB -1.018 27.729 28.738 0.016 0.000 0.956 29 Q HN 0.374 nan 8.270 nan 0.000 0.483 30 N N 1.190 119.903 118.700 0.023 0.000 2.365 30 N HA 0.008 4.751 4.740 0.005 0.000 0.257 30 N C 0.971 176.497 175.510 0.027 0.000 1.287 30 N CA 0.151 53.215 53.050 0.024 0.000 0.882 30 N CB 0.475 38.973 38.487 0.019 0.000 1.250 30 N HN 0.505 nan 8.380 nan 0.000 0.507 31 Q N -0.653 119.165 119.800 0.030 0.000 2.443 31 Q HA -0.042 4.301 4.340 0.005 0.000 0.213 31 Q C 0.359 176.372 176.000 0.022 0.000 0.982 31 Q CA 1.150 56.970 55.803 0.029 0.000 0.894 31 Q CB -0.181 28.577 28.738 0.034 0.000 0.947 31 Q HN 0.156 nan 8.270 nan 0.000 0.480 32 c N 1.520 120.138 118.600 0.030 0.000 2.760 32 c HA 0.271 4.844 4.570 0.005 0.000 0.293 32 c C -0.024 174.099 174.090 0.055 0.000 1.383 32 c CA -0.602 55.746 56.329 0.032 0.000 1.771 32 c CB -0.435 42.109 42.510 0.057 0.000 2.353 32 c HN 0.415 nan 8.230 nan 0.000 0.578 33 Q N 1.443 121.268 119.800 0.041 0.000 2.810 33 Q HA 0.381 4.724 4.340 0.005 0.000 0.236 33 Q C -0.618 175.402 176.000 0.033 0.000 1.278 33 Q CA 0.322 56.149 55.803 0.041 0.000 1.065 33 Q CB 0.679 29.432 28.738 0.025 0.000 1.364 33 Q HN 0.638 nan 8.270 nan 0.000 0.570 34 L N 1.705 122.954 121.223 0.044 0.000 2.334 34 L HA 0.201 4.544 4.340 0.005 0.000 0.277 34 L C 0.983 177.870 176.870 0.028 0.000 1.075 34 L CA -0.386 54.470 54.840 0.026 0.000 0.804 34 L CB 0.820 42.886 42.059 0.011 0.000 1.174 34 L HN 0.474 nan 8.230 nan 0.000 0.438 35 N N 0.568 119.278 118.700 0.016 0.000 2.482 35 N HA 0.027 4.770 4.740 0.005 0.000 0.179 35 N C -0.083 175.430 175.510 0.005 0.000 1.039 35 N CA -0.171 52.885 53.050 0.010 0.000 0.884 35 N CB 0.247 38.737 38.487 0.005 0.000 1.113 35 N HN 0.524 nan 8.380 nan 0.000 0.440 36 Q N 0.251 120.053 119.800 0.005 0.000 2.371 36 Q HA 0.402 4.744 4.340 0.005 0.000 0.244 36 Q C -2.173 173.827 176.000 -0.000 0.000 0.882 36 Q CA -0.438 55.365 55.803 -0.001 0.000 0.866 36 Q CB 0.774 29.509 28.738 -0.004 0.000 1.399 36 Q HN 0.077 nan 8.270 nan 0.000 0.432 37 L N 3.343 124.561 121.223 -0.009 0.000 2.375 37 L HA 0.591 4.934 4.340 0.005 0.000 0.271 37 L C 0.023 176.889 176.870 -0.006 0.000 1.107 37 L CA 0.273 55.108 54.840 -0.008 0.000 0.806 37 L CB 1.447 43.496 42.059 -0.018 0.000 1.146 37 L HN 0.825 nan 8.230 nan 0.000 0.447 38 Q N 1.298 121.111 119.800 0.021 0.000 2.451 38 Q HA 0.880 5.223 4.340 0.005 0.000 0.281 38 Q C -1.181 174.867 176.000 0.081 0.000 1.099 38 Q CA -1.091 54.727 55.803 0.026 0.000 0.806 38 Q CB 1.666 30.428 28.738 0.041 0.000 1.419 38 Q HN 0.624 nan 8.270 nan 0.000 0.427 39 A N 2.087 124.950 122.820 0.072 0.000 2.289 39 A HA 0.730 5.053 4.320 0.005 0.000 0.298 39 A C -0.611 177.100 177.584 0.211 0.000 1.208 39 A CA -0.550 51.599 52.037 0.187 0.000 0.845 39 A CB 0.313 19.386 19.000 0.123 0.000 1.125 39 A HN 0.674 nan 8.150 nan 0.000 0.517 40 R N 2.319 123.015 120.500 0.328 0.000 2.739 40 R HA 0.489 4.832 4.340 0.005 0.000 0.271 40 R C -1.114 175.489 176.300 0.506 0.000 1.010 40 R CA -0.610 55.691 56.100 0.335 0.000 0.897 40 R CB 0.279 30.740 30.300 0.268 0.000 1.236 40 R HN 0.624 nan 8.270 nan 0.000 0.466 41 E N 1.560 121.934 120.200 0.289 0.000 2.391 41 E HA 0.294 4.647 4.350 0.005 0.000 0.255 41 E C -2.093 174.387 176.600 -0.199 0.000 1.187 41 E CA -1.426 55.072 56.400 0.163 0.000 0.941 41 E CB 0.284 30.016 29.700 0.053 0.000 1.010 41 E HN 0.385 nan 8.360 nan 0.000 0.458 42 P HA -0.036 nan 4.420 nan 0.000 0.269 42 P C -0.435 176.577 177.300 -0.479 0.000 1.215 42 P CA 0.256 62.618 63.100 -1.230 0.000 0.780 42 P CB 0.490 31.457 31.700 -1.222 0.000 0.898 43 D N 0.364 120.568 120.400 -0.327 0.000 2.305 43 D HA 0.011 4.654 4.640 0.005 0.000 0.206 43 D C -0.040 176.178 176.300 -0.138 0.000 0.974 43 D CA 1.092 55.005 54.000 -0.144 0.000 0.871 43 D CB 0.202 40.969 40.800 -0.056 0.000 0.947 43 D HN 0.471 nan 8.370 nan 0.000 0.516 44 N N -0.158 118.441 118.700 -0.169 0.000 2.509 44 N HA 0.476 5.218 4.740 0.005 0.000 0.280 44 N C -0.773 174.646 175.510 -0.152 0.000 1.306 44 N CA -0.825 52.144 53.050 -0.135 0.000 0.782 44 N CB 2.232 40.651 38.487 -0.113 0.000 1.493 44 N HN -0.142 nan 8.380 nan 0.000 0.498 45 R N 0.958 121.384 120.500 -0.122 0.000 2.515 45 R HA 0.457 4.800 4.340 0.005 0.000 0.278 45 R C -1.999 174.240 176.300 -0.102 0.000 1.107 45 R CA -0.523 55.506 56.100 -0.117 0.000 0.945 45 R CB 0.807 31.043 30.300 -0.105 0.000 1.219 45 R HN 0.444 nan 8.270 nan 0.000 0.434 46 I N 3.445 123.951 120.570 -0.107 0.000 2.441 46 I HA 0.387 4.560 4.170 0.005 0.000 0.295 46 I C -0.267 175.796 176.117 -0.090 0.000 0.994 46 I CA -0.743 60.497 61.300 -0.100 0.000 1.144 46 I CB 1.839 39.768 38.000 -0.118 0.000 1.314 46 I HN 0.668 nan 8.210 nan 0.000 0.445 47 Q N 3.709 123.462 119.800 -0.078 0.000 2.306 47 Q HA 0.851 5.194 4.340 0.005 0.000 0.265 47 Q C -0.715 175.243 176.000 -0.068 0.000 1.022 47 Q CA -0.689 55.074 55.803 -0.067 0.000 0.853 47 Q CB 2.936 31.642 28.738 -0.054 0.000 1.327 47 Q HN 0.783 nan 8.270 nan 0.000 0.449 48 A N 0.460 123.244 122.820 -0.060 0.000 2.564 48 A HA 0.344 4.667 4.320 0.005 0.000 0.288 48 A C 0.747 178.308 177.584 -0.038 0.000 1.164 48 A CA -0.359 51.644 52.037 -0.056 0.000 0.712 48 A CB 1.069 20.031 19.000 -0.063 0.000 1.303 48 A HN 0.817 nan 8.150 nan 0.000 0.418 49 E N -0.358 119.824 120.200 -0.030 0.000 2.108 49 E HA -0.235 4.118 4.350 0.005 0.000 0.203 49 E C 1.097 177.691 176.600 -0.010 0.000 1.022 49 E CA 2.271 58.661 56.400 -0.017 0.000 0.823 49 E CB -0.087 29.607 29.700 -0.010 0.000 0.744 49 E HN 0.808 nan 8.360 nan 0.000 0.456 50 A N -0.574 122.242 122.820 -0.006 0.000 2.624 50 A HA 0.532 4.855 4.320 0.005 0.000 0.287 50 A C 0.271 177.850 177.584 -0.009 0.000 1.087 50 A CA 0.329 52.367 52.037 0.001 0.000 0.964 50 A CB 1.089 20.103 19.000 0.023 0.000 1.231 50 A HN 0.381 nan 8.150 nan 0.000 0.551 51 G N -0.366 108.419 108.800 -0.025 0.000 2.348 51 G HA2 0.502 4.465 3.960 0.005 0.000 0.296 51 G HA3 0.502 4.465 3.960 0.005 0.000 0.296 51 G C -1.721 173.145 174.900 -0.055 0.000 1.258 51 G CA 0.037 45.115 45.100 -0.038 0.000 0.868 51 G HN 0.806 nan 8.290 nan 0.000 0.488 52 Q N -1.183 118.577 119.800 -0.067 0.000 2.379 52 Q HA 0.761 5.104 4.340 0.005 0.000 0.278 52 Q C -1.665 174.278 176.000 -0.096 0.000 1.068 52 Q CA -0.967 54.789 55.803 -0.079 0.000 0.816 52 Q CB 2.679 31.378 28.738 -0.065 0.000 1.387 52 Q HN 0.505 nan 8.270 nan 0.000 0.413 53 I N 1.566 122.071 120.570 -0.109 0.000 2.382 53 I HA 0.288 4.460 4.170 0.005 0.000 0.286 53 I C -0.686 175.358 176.117 -0.122 0.000 1.002 53 I CA -0.509 60.722 61.300 -0.114 0.000 1.135 53 I CB 1.862 39.784 38.000 -0.131 0.000 1.288 53 I HN 0.607 nan 8.210 nan 0.000 0.448 54 E N 5.099 125.229 120.200 -0.118 0.000 2.109 54 E HA 0.299 4.652 4.350 0.005 0.000 0.278 54 E C -0.419 176.074 176.600 -0.178 0.000 0.954 54 E CA -0.521 55.774 56.400 -0.174 0.000 0.779 54 E CB 1.418 30.989 29.700 -0.215 0.000 1.093 54 E HN 0.589 nan 8.360 nan 0.000 0.401 55 T N -0.023 114.425 114.554 -0.177 0.000 2.867 55 T HA 0.333 4.686 4.350 0.005 0.000 0.282 55 T C -0.068 174.597 174.700 -0.057 0.000 1.000 55 T CA -0.868 61.197 62.100 -0.059 0.000 1.042 55 T CB 0.958 69.757 68.868 -0.114 0.000 0.973 55 T HN 0.356 nan 8.240 nan 0.000 0.465 56 W N 1.820 123.117 121.300 -0.005 0.000 2.303 56 W HA 0.289 4.952 4.660 0.004 0.000 0.334 56 W C 0.800 177.201 176.519 -0.196 0.000 1.197 56 W CA -0.692 56.609 57.345 -0.074 0.000 1.262 56 W CB 0.877 30.281 29.460 -0.093 0.000 1.153 56 W HN 0.642 nan 8.180 nan 0.000 0.596 57 N N 2.622 121.342 118.700 0.033 0.000 2.430 57 N HA -0.006 4.737 4.740 0.005 0.000 0.265 57 N C 0.493 175.861 175.510 -0.237 0.000 1.100 57 N CA -0.094 52.889 53.050 -0.110 0.000 0.961 57 N CB 0.582 39.031 38.487 -0.063 0.000 1.075 57 N HN 0.308 nan 8.380 nan 0.000 0.478 58 F N 2.921 122.774 119.950 -0.160 0.000 2.558 58 F HA 0.168 4.697 4.527 0.005 0.000 0.298 58 F C 0.982 176.777 175.800 -0.009 0.000 1.119 58 F CA -0.120 57.752 58.000 -0.214 0.000 1.451 58 F CB -0.487 38.398 39.000 -0.191 0.000 1.091 58 F HN 0.368 nan 8.300 nan 0.000 0.563 59 N N -0.584 117.917 118.700 -0.333 0.000 2.295 59 N HA 0.000 4.743 4.740 0.005 0.000 0.221 59 N C -0.203 175.316 175.510 0.015 0.000 1.129 59 N CA -0.298 52.698 53.050 -0.090 0.000 0.836 59 N CB -0.389 37.983 38.487 -0.192 0.000 1.040 59 N HN 0.179 nan 8.380 nan 0.000 0.494 60 Q N 0.322 120.190 119.800 0.114 0.000 2.349 60 Q HA 0.052 4.395 4.340 0.005 0.000 0.287 60 Q C 1.509 177.609 176.000 0.166 0.000 1.044 60 Q CA 0.703 56.618 55.803 0.187 0.000 0.918 60 Q CB 0.597 29.554 28.738 0.365 0.000 1.242 60 Q HN 0.501 nan 8.270 nan 0.000 0.405 61 G N 2.971 111.830 108.800 0.098 0.000 2.503 61 G HA2 -0.325 3.638 3.960 0.005 0.000 0.221 61 G HA3 -0.325 3.638 3.960 0.005 0.000 0.221 61 G C 0.853 175.778 174.900 0.041 0.000 1.131 61 G CA 1.314 46.451 45.100 0.061 0.000 0.756 61 G HN 0.756 nan 8.290 nan 0.000 0.572 62 D N 0.085 120.501 120.400 0.026 0.000 2.183 62 D HA -0.045 4.598 4.640 0.005 0.000 0.205 62 D C 2.016 178.231 176.300 -0.140 0.000 0.962 62 D CA 0.308 54.251 54.000 -0.095 0.000 0.849 62 D CB -0.853 39.854 40.800 -0.156 0.000 0.978 62 D HN 0.314 nan 8.370 nan 0.000 0.488 63 F N 0.739 120.688 119.950 -0.001 0.000 2.171 63 F HA -0.036 4.493 4.527 0.004 0.000 0.300 63 F C 2.752 178.570 175.800 0.030 0.000 1.090 63 F CA 1.011 59.026 58.000 0.025 0.000 1.293 63 F CB -0.418 38.642 39.000 0.099 0.000 1.013 63 F HN -0.047 nan 8.300 nan 0.000 0.486 64 Q N -0.737 119.193 119.800 0.217 0.000 2.119 64 Q HA -0.189 4.154 4.340 0.005 0.000 0.201 64 Q C 2.484 178.518 176.000 0.055 0.000 0.972 64 Q CA 1.723 57.611 55.803 0.141 0.000 0.847 64 Q CB -0.551 28.254 28.738 0.113 0.000 0.903 64 Q HN 0.516 nan 8.270 nan 0.000 0.433 65 c N -0.515 118.074 118.600 -0.018 0.000 2.446 65 c HA 0.045 4.618 4.570 0.005 0.000 0.277 65 c C 2.619 176.542 174.090 -0.279 0.000 1.275 65 c CA 1.088 57.355 56.329 -0.104 0.000 1.727 65 c CB -1.143 41.283 42.510 -0.141 0.000 2.010 65 c HN 0.597 nan 8.230 nan 0.000 0.486 66 A N -0.618 121.975 122.820 -0.379 0.000 2.014 66 A HA 0.329 4.652 4.320 0.005 0.000 0.218 66 A C 1.993 179.622 177.584 0.076 0.000 1.163 66 A CA 1.726 53.481 52.037 -0.470 0.000 0.652 66 A CB -1.183 17.642 19.000 -0.292 0.000 0.808 66 A HN 1.783 nan 8.150 nan 0.000 0.449 67 G N -1.604 107.271 108.800 0.124 0.000 2.182 67 G HA2 -0.112 3.851 3.960 0.005 0.000 0.248 67 G HA3 -0.112 3.851 3.960 0.005 0.000 0.248 67 G C -0.044 175.025 174.900 0.282 0.000 1.042 67 G CA 0.257 45.469 45.100 0.188 0.000 0.775 67 G HN 0.909 nan 8.290 nan 0.000 0.501 68 V N -0.411 119.686 119.914 0.306 0.000 2.864 68 V HA 0.947 5.070 4.120 0.005 0.000 0.314 68 V C 0.438 176.737 176.094 0.341 0.000 1.073 68 V CA -0.183 62.328 62.300 0.351 0.000 0.956 68 V CB 2.023 34.050 31.823 0.342 0.000 1.023 68 V HN 1.369 nan 8.190 nan 0.000 0.435 69 A N 2.456 125.406 122.820 0.217 0.000 2.401 69 A HA 1.011 5.334 4.320 0.005 0.000 0.310 69 A C -0.593 177.158 177.584 0.278 0.000 1.075 69 A CA -0.256 51.835 52.037 0.089 0.000 0.746 69 A CB 1.869 20.724 19.000 -0.242 0.000 1.277 69 A HN 1.507 nan 8.150 nan 0.000 0.425 70 A N 0.749 123.714 122.820 0.243 0.000 2.475 70 A HA 0.927 5.250 4.320 0.005 0.000 0.301 70 A C -0.214 177.746 177.584 0.627 0.000 1.059 70 A CA 0.126 52.375 52.037 0.354 0.000 0.710 70 A CB 1.421 20.449 19.000 0.047 0.000 1.288 70 A HN 2.372 nan 8.150 nan 0.000 0.408 71 S N 1.207 117.277 115.700 0.617 0.000 2.607 71 S HA 0.834 5.307 4.470 0.005 0.000 0.273 71 S C -0.948 173.906 174.600 0.424 0.000 1.148 71 S CA -0.804 57.704 58.200 0.513 0.000 0.833 71 S CB 1.867 65.273 63.200 0.342 0.000 1.130 71 S HN 1.034 nan 8.310 nan 0.000 0.470 72 R N 1.494 122.129 120.500 0.226 0.000 2.502 72 R HA 0.587 4.929 4.340 0.005 0.000 0.300 72 R C -1.688 174.632 176.300 0.033 0.000 0.984 72 R CA -0.637 55.542 56.100 0.131 0.000 0.882 72 R CB 1.203 31.575 30.300 0.121 0.000 1.180 72 R HN 0.869 nan 8.270 nan 0.000 0.444 73 I N 3.408 123.988 120.570 0.017 0.000 2.412 73 I HA 0.316 4.489 4.170 0.005 0.000 0.296 73 I C -0.438 175.661 176.117 -0.030 0.000 0.987 73 I CA -0.380 60.901 61.300 -0.033 0.000 1.180 73 I CB 2.136 40.101 38.000 -0.058 0.000 1.340 73 I HN 0.719 nan 8.210 nan 0.000 0.455 74 T N 6.310 120.838 114.554 -0.044 0.000 2.848 74 T HA 0.628 4.981 4.350 0.005 0.000 0.285 74 T C -0.800 173.878 174.700 -0.037 0.000 0.995 74 T CA -0.548 61.534 62.100 -0.030 0.000 0.970 74 T CB 1.026 69.884 68.868 -0.017 0.000 0.976 74 T HN 0.371 nan 8.240 nan 0.000 0.441 75 I N 3.442 123.996 120.570 -0.027 0.000 2.418 75 I HA 0.336 4.509 4.170 0.005 0.000 0.287 75 I C 0.260 176.358 176.117 -0.032 0.000 1.008 75 I CA -0.845 60.441 61.300 -0.023 0.000 1.104 75 I CB 2.141 40.140 38.000 -0.000 0.000 1.264 75 I HN 0.646 nan 8.210 nan 0.000 0.438 76 Q N 4.417 124.200 119.800 -0.029 0.000 2.312 76 Q HA 0.347 4.690 4.340 0.005 0.000 0.236 76 Q C 0.120 176.088 176.000 -0.053 0.000 0.965 76 Q CA -0.709 55.075 55.803 -0.031 0.000 0.894 76 Q CB 0.826 29.553 28.738 -0.018 0.000 1.225 76 Q HN 0.402 nan 8.270 nan 0.000 0.478 77 R N 1.468 121.937 120.500 -0.051 0.000 2.466 77 R HA -0.284 4.059 4.340 0.005 0.000 0.280 77 R C -0.430 175.831 176.300 -0.065 0.000 0.926 77 R CA 0.818 56.880 56.100 -0.064 0.000 1.127 77 R CB -0.096 30.187 30.300 -0.029 0.000 0.871 77 R HN 0.756 nan 8.270 nan 0.000 0.421 78 N N 0.205 118.830 118.700 -0.126 0.000 2.708 78 N HA -0.181 4.562 4.740 0.005 0.000 0.251 78 N C -0.342 175.182 175.510 0.023 0.000 1.123 78 N CA 1.448 54.464 53.050 -0.058 0.000 0.739 78 N CB -0.763 37.783 38.487 0.097 0.000 1.113 78 N HN 0.771 nan 8.380 nan 0.000 0.561 79 G N -0.222 108.537 108.800 -0.069 0.000 2.395 79 G HA2 0.516 4.479 3.960 0.005 0.000 0.283 79 G HA3 0.516 4.479 3.960 0.005 0.000 0.283 79 G C -0.493 174.510 174.900 0.171 0.000 1.178 79 G CA -0.479 44.651 45.100 0.051 0.000 0.837 79 G HN 0.215 nan 8.290 nan 0.000 0.518 80 L N 2.359 123.742 121.223 0.266 0.000 2.316 80 L HA 0.376 4.719 4.340 0.005 0.000 0.280 80 L C 0.178 177.224 176.870 0.294 0.000 1.006 80 L CA -0.834 54.218 54.840 0.354 0.000 0.836 80 L CB 1.050 43.268 42.059 0.264 0.000 1.221 80 L HN 0.711 nan 8.230 nan 0.000 0.418 81 H N 5.847 125.043 119.070 0.209 0.000 2.800 81 H HA 0.279 4.838 4.556 0.004 0.000 0.291 81 H C -0.533 174.906 175.328 0.186 0.000 1.076 81 H CA -0.831 55.318 56.048 0.168 0.000 1.452 81 H CB 0.701 30.556 29.762 0.155 0.000 1.461 81 H HN 0.621 nan 8.280 nan 0.000 0.488 82 L N 7.518 128.863 121.223 0.205 0.000 2.461 82 L HA 0.122 4.465 4.340 0.005 0.000 0.272 82 L C -1.745 175.107 176.870 -0.029 0.000 1.197 82 L CA -1.934 52.970 54.840 0.107 0.000 0.836 82 L CB 0.436 42.595 42.059 0.167 0.000 1.105 82 L HN 0.620 nan 8.230 nan 0.000 0.477 83 P HA 0.009 nan 4.420 nan 0.000 0.263 83 P C -0.820 176.396 177.300 -0.140 0.000 1.195 83 P CA 0.132 63.203 63.100 -0.047 0.000 0.762 83 P CB 0.787 32.534 31.700 0.079 0.000 0.799 84 S N 2.601 118.085 115.700 -0.361 0.000 2.615 84 S HA 0.778 5.251 4.470 0.005 0.000 0.269 84 S C -1.229 173.263 174.600 -0.180 0.000 1.161 84 S CA -0.802 57.129 58.200 -0.448 0.000 0.817 84 S CB 1.336 63.851 63.200 -1.142 0.000 1.131 84 S HN 0.513 nan 8.310 nan 0.000 0.467 85 Y N -1.303 118.927 120.300 -0.116 0.000 2.609 85 Y HA 0.894 5.447 4.550 0.005 0.000 0.342 85 Y C -0.256 175.734 175.900 0.151 0.000 1.058 85 Y CA -0.944 57.167 58.100 0.019 0.000 1.055 85 Y CB 1.262 39.705 38.460 -0.028 0.000 1.292 85 Y HN 0.872 nan 8.280 nan 0.000 0.476 86 S N 0.179 116.099 115.700 0.367 0.000 2.600 86 S HA 0.274 4.747 4.470 0.005 0.000 0.300 86 S C 0.308 175.108 174.600 0.334 0.000 1.087 86 S CA -0.598 57.816 58.200 0.356 0.000 0.965 86 S CB 0.851 64.327 63.200 0.460 0.000 1.089 86 S HN 0.904 nan 8.310 nan 0.000 0.496 87 N N 1.854 120.729 118.700 0.293 0.000 2.550 87 N HA 0.075 4.818 4.740 0.005 0.000 0.186 87 N C 0.187 175.791 175.510 0.157 0.000 1.110 87 N CA 0.431 53.602 53.050 0.201 0.000 0.912 87 N CB -0.335 38.258 38.487 0.177 0.000 0.968 87 N HN 0.557 nan 8.380 nan 0.000 0.448 88 A N 0.991 123.934 122.820 0.204 0.000 2.365 88 A HA 0.633 4.955 4.320 0.005 0.000 0.318 88 A C -2.717 175.014 177.584 0.245 0.000 1.091 88 A CA -1.764 50.398 52.037 0.209 0.000 0.763 88 A CB 1.366 20.492 19.000 0.211 0.000 1.248 88 A HN -0.017 nan 8.150 nan 0.000 0.442 89 P HA 0.197 nan 4.420 nan 0.000 0.268 89 P C -0.938 176.438 177.300 0.128 0.000 1.205 89 P CA 0.253 63.447 63.100 0.157 0.000 0.771 89 P CB 0.504 32.306 31.700 0.171 0.000 0.858 90 Q N 1.641 121.441 119.800 0.001 0.000 2.397 90 Q HA 0.623 4.965 4.340 0.005 0.000 0.275 90 Q C -1.411 174.577 176.000 -0.020 0.000 1.090 90 Q CA -1.055 54.661 55.803 -0.144 0.000 0.809 90 Q CB 1.517 29.888 28.738 -0.612 0.000 1.362 90 Q HN 0.282 nan 8.270 nan 0.000 0.431 91 L N 2.968 124.251 121.223 0.101 0.000 2.295 91 L HA 0.538 4.881 4.340 0.005 0.000 0.285 91 L C -0.456 176.419 176.870 0.009 0.000 1.035 91 L CA -0.862 54.072 54.840 0.156 0.000 0.806 91 L CB 1.172 43.505 42.059 0.457 0.000 1.214 91 L HN 0.603 nan 8.230 nan 0.000 0.426 92 I N 3.153 123.678 120.570 -0.074 0.000 2.354 92 I HA 0.233 4.406 4.170 0.005 0.000 0.292 92 I C -0.894 175.113 176.117 -0.184 0.000 0.989 92 I CA -0.643 60.570 61.300 -0.145 0.000 1.188 92 I CB 1.458 39.338 38.000 -0.200 0.000 1.342 92 I HN 0.437 nan 8.210 nan 0.000 0.457 93 Y N 7.457 127.480 120.300 -0.461 0.000 2.331 93 Y HA 0.463 5.016 4.550 0.005 0.000 0.338 93 Y C -0.312 175.356 175.900 -0.385 0.000 0.992 93 Y CA -0.948 56.758 58.100 -0.656 0.000 1.121 93 Y CB 0.889 38.456 38.460 -1.488 0.000 1.184 93 Y HN 0.298 nan 8.280 nan 0.000 0.469 94 I N 8.129 128.126 120.570 -0.955 0.000 2.322 94 I HA 0.049 4.221 4.170 0.005 0.000 0.292 94 I C 0.746 176.447 176.117 -0.695 0.000 1.060 94 I CA -0.050 60.881 61.300 -0.615 0.000 1.309 94 I CB 0.649 38.401 38.000 -0.414 0.000 1.415 94 I HN 0.646 nan 8.210 nan 0.000 0.492 95 V N 5.928 125.671 119.914 -0.285 0.000 2.446 95 V HA -0.054 4.069 4.120 0.005 0.000 0.244 95 V C 0.788 176.866 176.094 -0.026 0.000 1.039 95 V CA 1.192 63.472 62.300 -0.032 0.000 1.045 95 V CB -0.254 31.643 31.823 0.123 0.000 0.681 95 V HN 0.945 nan 8.190 nan 0.000 0.459 96 Q N -1.765 118.003 119.800 -0.053 0.000 2.522 96 Q HA 0.577 4.920 4.340 0.005 0.000 0.285 96 Q C -0.289 175.682 176.000 -0.049 0.000 0.982 96 Q CA -0.145 55.638 55.803 -0.035 0.000 0.805 96 Q CB 2.213 30.955 28.738 0.007 0.000 1.457 96 Q HN 0.414 nan 8.270 nan 0.000 0.394 97 G N 0.851 109.628 108.800 -0.038 0.000 2.548 97 G HA2 -0.014 3.949 3.960 0.005 0.000 0.208 97 G HA3 -0.014 3.949 3.960 0.005 0.000 0.208 97 G C -1.369 173.506 174.900 -0.042 0.000 1.308 97 G CA -0.286 44.794 45.100 -0.034 0.000 0.924 97 G HN 1.253 nan 8.290 nan 0.000 0.540 98 R N -0.662 119.817 120.500 -0.034 0.000 2.579 98 R HA 0.721 5.064 4.340 0.005 0.000 0.260 98 R C 0.007 176.301 176.300 -0.010 0.000 1.103 98 R CA 0.001 56.088 56.100 -0.021 0.000 0.942 98 R CB 1.237 31.535 30.300 -0.004 0.000 1.251 98 R HN 2.381 nan 8.270 nan 0.000 0.450 99 G N 0.872 109.677 108.800 0.008 0.000 2.664 99 G HA2 0.540 4.503 3.960 0.005 0.000 0.303 99 G HA3 0.540 4.503 3.960 0.005 0.000 0.303 99 G C -1.909 173.039 174.900 0.080 0.000 1.243 99 G CA -0.239 44.886 45.100 0.041 0.000 0.826 99 G HN 0.471 nan 8.290 nan 0.000 0.498 100 V N -0.040 119.938 119.914 0.107 0.000 2.789 100 V HA 0.797 4.920 4.120 0.005 0.000 0.311 100 V C -1.321 174.685 176.094 -0.146 0.000 1.073 100 V CA -0.764 61.568 62.300 0.053 0.000 0.921 100 V CB 1.761 33.715 31.823 0.218 0.000 1.009 100 V HN 0.811 nan 8.190 nan 0.000 0.426 101 L N 4.951 125.990 121.223 -0.308 0.000 2.381 101 L HA 0.915 5.258 4.340 0.005 0.000 0.274 101 L C 0.162 176.567 176.870 -0.775 0.000 0.988 101 L CA -0.036 54.518 54.840 -0.477 0.000 0.824 101 L CB 1.904 43.796 42.059 -0.279 0.000 1.263 101 L HN 0.745 nan 8.230 nan 0.000 0.410 102 G N 4.208 112.176 108.800 -1.387 0.000 2.716 102 G HA2 0.639 4.602 3.960 0.005 0.000 0.333 102 G HA3 0.639 4.602 3.960 0.005 0.000 0.333 102 G C -0.552 173.889 174.900 -0.766 0.000 1.168 102 G CA -0.113 44.207 45.100 -1.300 0.000 1.064 102 G HN 0.829 nan 8.290 nan 0.000 0.479 103 A N 1.837 124.382 122.820 -0.459 0.000 2.310 103 A HA 0.735 5.057 4.320 0.005 0.000 0.299 103 A C 0.048 177.300 177.584 -0.554 0.000 1.147 103 A CA -0.593 51.186 52.037 -0.430 0.000 0.818 103 A CB 1.571 20.298 19.000 -0.455 0.000 1.096 103 A HN 1.654 nan 8.150 nan 0.000 0.495 104 V N 2.289 121.869 119.914 -0.556 0.000 2.448 104 V HA 0.767 4.890 4.120 0.005 0.000 0.295 104 V C -1.372 174.354 176.094 -0.613 0.000 1.025 104 V CA -0.746 61.276 62.300 -0.463 0.000 0.859 104 V CB 0.705 32.450 31.823 -0.130 0.000 0.988 104 V HN 0.625 nan 8.190 nan 0.000 0.431 105 F N 4.859 124.800 119.950 -0.015 0.000 2.385 105 F HA 0.529 5.059 4.527 0.004 0.000 0.360 105 F C 1.146 176.928 175.800 -0.029 0.000 1.122 105 F CA -0.596 57.386 58.000 -0.029 0.000 1.090 105 F CB 1.730 40.715 39.000 -0.025 0.000 1.150 105 F HN 0.708 nan 8.300 nan 0.000 0.472 106 S N 1.497 117.249 115.700 0.087 0.000 2.546 106 S HA 0.369 4.842 4.470 0.005 0.000 0.290 106 S C 1.172 175.796 174.600 0.040 0.000 1.290 106 S CA -0.035 58.186 58.200 0.035 0.000 1.069 106 S CB 0.798 63.990 63.200 -0.013 0.000 0.846 106 S HN 1.299 nan 8.310 nan 0.000 0.495 107 G N 0.970 109.789 108.800 0.031 0.000 2.225 107 G HA2 -0.285 3.678 3.960 0.005 0.000 0.254 107 G HA3 -0.285 3.678 3.960 0.005 0.000 0.254 107 G C 0.332 175.254 174.900 0.037 0.000 0.988 107 G CA -0.079 45.033 45.100 0.020 0.000 0.625 107 G HN 0.968 nan 8.290 nan 0.000 0.527 108 c N 3.781 122.423 118.600 0.069 0.000 2.652 108 c HA 0.569 5.142 4.570 0.005 0.000 0.412 108 c C -0.486 173.648 174.090 0.073 0.000 1.294 108 c CA -0.636 55.742 56.329 0.081 0.000 2.127 108 c CB 0.787 43.378 42.510 0.135 0.000 2.691 108 c HN 0.547 nan 8.230 nan 0.000 0.615 109 P HA 0.292 nan 4.420 nan 0.000 0.276 109 P C -1.054 176.288 177.300 0.071 0.000 1.261 109 P CA -0.225 62.911 63.100 0.061 0.000 0.800 109 P CB 0.599 32.331 31.700 0.053 0.000 1.066 110 E N -0.153 120.088 120.200 0.068 0.000 2.223 110 E HA 0.246 4.599 4.350 0.005 0.000 0.282 110 E C 0.616 177.266 176.600 0.084 0.000 1.046 110 E CA 0.128 56.572 56.400 0.073 0.000 0.857 110 E CB 0.101 29.842 29.700 0.068 0.000 1.055 110 E HN 0.395 nan 8.360 nan 0.000 0.409 111 T N -0.509 114.120 114.554 0.125 0.000 3.084 111 T HA 0.267 4.620 4.350 0.005 0.000 0.270 111 T C -0.121 174.798 174.700 0.364 0.000 1.008 111 T CA -0.322 61.892 62.100 0.190 0.000 0.900 111 T CB 0.022 69.009 68.868 0.198 0.000 1.084 111 T HN 0.106 nan 8.240 nan 0.000 0.538 112 F N 3.730 123.629 119.950 -0.085 0.000 2.347 112 F HA 0.563 5.093 4.527 0.005 0.000 0.366 112 F C 0.154 175.801 175.800 -0.254 0.000 1.107 112 F CA -2.091 55.810 58.000 -0.165 0.000 1.058 112 F CB 1.104 39.965 39.000 -0.231 0.000 1.236 112 F HN 0.297 nan 8.300 nan 0.000 0.456 113 E N 1.989 122.181 120.200 -0.012 0.000 2.331 113 E HA 0.354 4.707 4.350 0.005 0.000 0.275 113 E C -1.258 175.330 176.600 -0.020 0.000 0.895 113 E CA -0.943 55.444 56.400 -0.021 0.000 0.753 113 E CB 2.143 31.847 29.700 0.007 0.000 1.216 113 E HN 0.428 nan 8.360 nan 0.000 0.434 114 E N 1.250 121.449 120.200 -0.002 0.000 2.384 114 E HA 0.150 4.502 4.350 0.005 0.000 0.266 114 E C -0.493 176.104 176.600 -0.005 0.000 1.012 114 E CA -0.018 56.382 56.400 -0.001 0.000 0.901 114 E CB 1.005 30.714 29.700 0.015 0.000 0.967 114 E HN 0.410 nan 8.360 nan 0.000 0.435 115 S N 2.604 118.296 115.700 -0.013 0.000 2.572 115 S HA -0.026 4.447 4.470 0.005 0.000 0.279 115 S C 0.136 174.733 174.600 -0.005 0.000 1.341 115 S CA -0.445 57.748 58.200 -0.011 0.000 1.043 115 S CB 0.648 63.838 63.200 -0.017 0.000 0.887 115 S HN 0.451 nan 8.310 nan 0.000 0.516 116 Q N 2.009 121.807 119.800 -0.003 0.000 2.260 116 Q HA 0.542 4.885 4.340 0.005 0.000 0.238 116 Q C -0.271 175.728 176.000 -0.002 0.000 0.948 116 Q CA -0.707 55.096 55.803 -0.000 0.000 0.895 116 Q CB 0.828 29.567 28.738 0.002 0.000 1.218 116 Q HN 0.679 nan 8.270 nan 0.000 0.470 186 Q N 0.889 120.696 119.800 0.013 0.000 2.360 186 Q HA 0.421 4.764 4.340 0.005 0.000 0.202 186 Q C -0.220 175.790 176.000 0.018 0.000 0.915 186 Q CA 0.468 56.278 55.803 0.013 0.000 0.943 186 Q CB 0.476 29.219 28.738 0.008 0.000 1.064 186 Q HN 0.399 nan 8.270 nan 0.000 0.511 187 L N 0.686 121.922 121.223 0.022 0.000 2.307 187 L HA 0.314 4.657 4.340 0.005 0.000 0.282 187 L C -0.046 176.850 176.870 0.044 0.000 1.051 187 L CA -0.870 53.986 54.840 0.027 0.000 0.804 187 L CB 1.071 43.143 42.059 0.021 0.000 1.197 187 L HN 0.009 nan 8.230 nan 0.000 0.431 188 D N 2.833 123.269 120.400 0.060 0.000 2.389 188 D HA 0.263 4.906 4.640 0.005 0.000 0.247 188 D C -0.412 175.943 176.300 0.091 0.000 1.128 188 D CA 0.318 54.381 54.000 0.105 0.000 0.884 188 D CB 0.752 41.641 40.800 0.148 0.000 1.194 188 D HN 0.358 nan 8.370 nan 0.000 0.441 189 R N 1.763 122.332 120.500 0.115 0.000 2.515 189 R HA 0.432 4.775 4.340 0.005 0.000 0.278 189 R C -1.391 174.984 176.300 0.125 0.000 1.107 189 R CA -0.670 55.459 56.100 0.049 0.000 0.945 189 R CB 1.006 31.340 30.300 0.057 0.000 1.219 189 R HN 0.827 nan 8.270 nan 0.000 0.434 190 H N -0.042 119.121 119.070 0.154 0.000 2.932 190 H HA 0.264 4.823 4.556 0.004 0.000 0.307 190 H C -1.392 173.991 175.328 0.091 0.000 1.391 190 H CA -1.028 55.095 56.048 0.126 0.000 1.130 190 H CB 0.697 30.544 29.762 0.142 0.000 1.836 190 H HN 0.369 nan 8.280 nan 0.000 0.522 191 Q N 0.649 120.589 119.800 0.233 0.000 2.382 191 Q HA 0.129 4.472 4.340 0.005 0.000 0.229 191 Q C -0.170 175.736 176.000 -0.157 0.000 1.006 191 Q CA -0.777 55.057 55.803 0.051 0.000 0.916 191 Q CB 0.985 29.751 28.738 0.047 0.000 1.235 191 Q HN 0.542 nan 8.270 nan 0.000 0.512 192 K N 0.917 121.030 120.400 -0.479 0.000 2.543 192 K HA -0.082 4.241 4.320 0.005 0.000 0.279 192 K C -0.750 175.520 176.600 -0.549 0.000 1.001 192 K CA 0.651 56.325 56.287 -1.022 0.000 1.088 192 K CB 0.381 32.587 32.500 -0.490 0.000 0.863 192 K HN 0.416 nan 8.250 nan 0.000 0.488 193 T N 4.313 118.541 114.554 -0.544 0.000 2.859 193 T HA 0.405 4.758 4.350 0.005 0.000 0.281 193 T C -0.788 173.892 174.700 -0.034 0.000 1.005 193 T CA -0.669 61.332 62.100 -0.165 0.000 1.025 193 T CB 0.733 69.679 68.868 0.130 0.000 0.977 193 T HN 0.569 nan 8.240 nan 0.000 0.458 194 R N 2.058 122.504 120.500 -0.089 0.000 2.637 194 R HA 0.505 4.848 4.340 0.005 0.000 0.291 194 R C -0.253 176.047 176.300 0.000 0.000 0.963 194 R CA -1.036 55.051 56.100 -0.021 0.000 0.901 194 R CB 1.381 31.641 30.300 -0.068 0.000 1.160 194 R HN 0.334 nan 8.270 nan 0.000 0.457 195 R N 3.174 123.704 120.500 0.049 0.000 2.347 195 R HA 0.265 4.608 4.340 0.005 0.000 0.304 195 R C 0.084 176.381 176.300 -0.005 0.000 1.072 195 R CA -0.168 55.960 56.100 0.047 0.000 0.980 195 R CB 0.415 30.755 30.300 0.066 0.000 0.986 195 R HN 0.605 nan 8.270 nan 0.000 0.448 196 I N 0.556 121.112 120.570 -0.023 0.000 2.525 196 I HA 0.623 4.796 4.170 0.005 0.000 0.301 196 I C 0.029 176.112 176.117 -0.056 0.000 0.992 196 I CA -1.014 60.250 61.300 -0.060 0.000 1.162 196 I CB 1.781 39.726 38.000 -0.092 0.000 1.332 196 I HN 0.552 nan 8.210 nan 0.000 0.458 197 R N 2.839 123.288 120.500 -0.086 0.000 2.710 197 R HA 0.347 4.690 4.340 0.005 0.000 0.270 197 R C -0.985 175.230 176.300 -0.143 0.000 1.021 197 R CA -0.836 55.213 56.100 -0.085 0.000 0.889 197 R CB 1.310 31.583 30.300 -0.045 0.000 1.243 197 R HN 0.813 nan 8.270 nan 0.000 0.464 198 E N 0.576 120.695 120.200 -0.134 0.000 3.131 198 E HA -0.112 4.241 4.350 0.005 0.000 0.258 198 E C 0.463 176.950 176.600 -0.188 0.000 0.901 198 E CA 2.153 58.449 56.400 -0.174 0.000 0.964 198 E CB -0.184 29.468 29.700 -0.081 0.000 0.903 198 E HN 0.873 nan 8.360 nan 0.000 0.537 199 G N 3.966 112.543 108.800 -0.372 0.000 2.218 199 G HA2 -0.199 3.763 3.960 0.005 0.000 0.216 199 G HA3 -0.199 3.763 3.960 0.005 0.000 0.216 199 G C -0.253 174.511 174.900 -0.228 0.000 0.994 199 G CA 0.043 45.020 45.100 -0.205 0.000 0.637 199 G HN 0.638 nan 8.290 nan 0.000 0.505 200 D N 0.502 120.706 120.400 -0.325 0.000 2.302 200 D HA 0.518 5.161 4.640 0.005 0.000 0.248 200 D C 0.314 176.474 176.300 -0.232 0.000 1.094 200 D CA 0.065 53.949 54.000 -0.193 0.000 0.897 200 D CB 1.959 42.665 40.800 -0.157 0.000 1.200 200 D HN 0.149 nan 8.370 nan 0.000 0.429 201 V N 2.383 122.268 119.914 -0.048 0.000 2.417 201 V HA 0.342 4.465 4.120 0.005 0.000 0.291 201 V C -0.016 176.068 176.094 -0.018 0.000 1.024 201 V CA -0.794 61.513 62.300 0.011 0.000 0.861 201 V CB 1.846 33.786 31.823 0.194 0.000 0.985 201 V HN 0.332 nan 8.190 nan 0.000 0.436 202 V N 4.672 124.549 119.914 -0.063 0.000 2.540 202 V HA 0.937 5.060 4.120 0.005 0.000 0.302 202 V C 0.118 176.173 176.094 -0.065 0.000 1.035 202 V CA -0.353 61.898 62.300 -0.081 0.000 0.873 202 V CB 1.658 33.393 31.823 -0.146 0.000 0.992 202 V HN 1.069 nan 8.190 nan 0.000 0.428 203 A N 7.935 130.739 122.820 -0.027 0.000 2.260 203 A HA 0.798 5.121 4.320 0.005 0.000 0.308 203 A C -0.522 177.049 177.584 -0.023 0.000 1.254 203 A CA -0.561 51.481 52.037 0.009 0.000 0.874 203 A CB 0.274 19.308 19.000 0.055 0.000 1.153 203 A HN 0.787 nan 8.150 nan 0.000 0.527 204 I N 4.448 124.988 120.570 -0.050 0.000 2.411 204 I HA 0.307 4.480 4.170 0.005 0.000 0.284 204 I C -2.516 173.627 176.117 0.043 0.000 1.012 204 I CA -2.535 58.737 61.300 -0.047 0.000 1.119 204 I CB 1.174 39.073 38.000 -0.169 0.000 1.261 204 I HN 0.329 nan 8.210 nan 0.000 0.448 205 P HA 0.089 nan 4.420 nan 0.000 0.269 205 P C -0.047 177.315 177.300 0.104 0.000 1.215 205 P CA -0.238 62.933 63.100 0.117 0.000 0.780 205 P CB 0.627 32.462 31.700 0.225 0.000 0.898 206 A N 2.284 125.153 122.820 0.082 0.000 2.565 206 A HA 0.365 4.687 4.320 0.005 0.000 0.237 206 A C 1.570 179.213 177.584 0.098 0.000 1.053 206 A CA 0.941 53.052 52.037 0.122 0.000 0.755 206 A CB -1.539 17.538 19.000 0.127 0.000 0.980 206 A HN 0.903 nan 8.150 nan 0.000 0.506 207 G N 0.761 109.631 108.800 0.116 0.000 2.199 207 G HA2 -0.164 3.799 3.960 0.005 0.000 0.254 207 G HA3 -0.164 3.799 3.960 0.005 0.000 0.254 207 G C 0.197 175.012 174.900 -0.141 0.000 0.982 207 G CA 0.152 45.221 45.100 -0.053 0.000 0.632 207 G HN 1.498 nan 8.290 nan 0.000 0.529 208 V N 1.924 121.847 119.914 0.015 0.000 2.364 208 V HA 0.695 4.818 4.120 0.005 0.000 0.272 208 V C 0.916 177.041 176.094 0.051 0.000 1.036 208 V CA -0.166 62.120 62.300 -0.023 0.000 0.880 208 V CB 1.062 32.887 31.823 0.003 0.000 0.991 208 V HN 1.019 nan 8.190 nan 0.000 0.460 209 A N 6.370 129.190 122.820 -0.001 0.000 2.440 209 A HA 0.655 4.978 4.320 0.005 0.000 0.251 209 A C -0.623 176.998 177.584 0.061 0.000 1.089 209 A CA -0.040 52.051 52.037 0.089 0.000 0.779 209 A CB 0.090 19.138 19.000 0.080 0.000 1.022 209 A HN 1.114 nan 8.150 nan 0.000 0.492 210 Y N 0.414 120.667 120.300 -0.078 0.000 2.588 210 Y HA 0.790 5.343 4.550 0.004 0.000 0.343 210 Y C -0.937 174.912 175.900 -0.084 0.000 1.065 210 Y CA -1.866 56.132 58.100 -0.170 0.000 1.038 210 Y CB 1.050 39.366 38.460 -0.239 0.000 1.297 210 Y HN 0.824 nan 8.280 nan 0.000 0.467 211 W N 1.684 122.883 121.300 -0.169 0.000 2.902 211 W HA 0.855 5.518 4.660 0.004 0.000 0.346 211 W C -1.625 174.918 176.519 0.040 0.000 1.139 211 W CA -0.994 56.214 57.345 -0.228 0.000 1.139 211 W CB 1.337 30.701 29.460 -0.160 0.000 1.439 211 W HN 0.986 nan 8.180 nan 0.000 0.558 212 S N 0.562 116.468 115.700 0.344 0.000 2.651 212 S HA 0.778 5.251 4.470 0.005 0.000 0.279 212 S C -2.000 172.914 174.600 0.523 0.000 1.148 212 S CA -0.735 57.638 58.200 0.288 0.000 0.837 212 S CB 2.954 66.290 63.200 0.226 0.000 1.138 212 S HN 0.776 nan 8.310 nan 0.000 0.478 213 Y N 1.153 121.609 120.300 0.260 0.000 2.436 213 Y HA 0.573 5.125 4.550 0.005 0.000 0.327 213 Y C -1.684 174.319 175.900 0.172 0.000 1.138 213 Y CA -0.695 57.559 58.100 0.256 0.000 1.042 213 Y CB 1.576 40.252 38.460 0.360 0.000 1.302 213 Y HN 0.891 nan 8.280 nan 0.000 0.439 214 N N 4.538 122.895 118.700 -0.571 0.000 2.527 214 N HA 0.173 4.916 4.740 0.005 0.000 0.236 214 N C -0.521 174.621 175.510 -0.613 0.000 0.999 214 N CA -0.346 52.462 53.050 -0.403 0.000 0.935 214 N CB 0.645 39.002 38.487 -0.218 0.000 1.132 214 N HN 0.747 nan 8.380 nan 0.000 0.511 215 D N 1.360 121.573 120.400 -0.311 0.000 2.424 215 D HA 0.178 4.821 4.640 0.005 0.000 0.220 215 D C 0.687 176.984 176.300 -0.005 0.000 1.150 215 D CA -0.451 53.499 54.000 -0.084 0.000 0.831 215 D CB -0.165 40.802 40.800 0.278 0.000 0.981 215 D HN 0.441 nan 8.370 nan 0.000 0.500 216 G N 0.595 109.368 108.800 -0.045 0.000 2.568 216 G HA2 0.298 4.261 3.960 0.005 0.000 0.293 216 G HA3 0.298 4.261 3.960 0.005 0.000 0.293 216 G C 0.539 175.425 174.900 -0.024 0.000 1.347 216 G CA -0.193 44.896 45.100 -0.017 0.000 1.039 216 G HN 0.067 nan 8.290 nan 0.000 0.523 217 D N -0.971 119.423 120.400 -0.010 0.000 2.232 217 D HA -0.056 4.587 4.640 0.005 0.000 0.220 217 D C 1.304 177.598 176.300 -0.009 0.000 0.982 217 D CA 0.518 54.515 54.000 -0.004 0.000 0.892 217 D CB -0.717 40.086 40.800 0.004 0.000 1.040 217 D HN 0.627 nan 8.370 nan 0.000 0.463 218 Q N 0.948 120.744 119.800 -0.008 0.000 2.443 218 Q HA 0.187 4.529 4.340 0.005 0.000 0.232 218 Q C -0.287 175.703 176.000 -0.017 0.000 1.026 218 Q CA -0.466 55.333 55.803 -0.007 0.000 0.924 218 Q CB 0.889 29.626 28.738 -0.001 0.000 1.256 218 Q HN 0.076 nan 8.270 nan 0.000 0.519 219 E N 0.381 120.573 120.200 -0.013 0.000 2.442 219 E HA 0.022 4.375 4.350 0.005 0.000 0.262 219 E C -0.887 175.700 176.600 -0.021 0.000 1.004 219 E CA -0.172 56.217 56.400 -0.018 0.000 0.928 219 E CB 0.522 30.216 29.700 -0.009 0.000 0.937 219 E HN 0.351 nan 8.360 nan 0.000 0.446 220 L N 4.376 125.581 121.223 -0.030 0.000 2.264 220 L HA 0.266 4.609 4.340 0.005 0.000 0.289 220 L C -1.175 175.679 176.870 -0.026 0.000 1.044 220 L CA -0.384 54.436 54.840 -0.033 0.000 0.807 220 L CB 1.264 43.300 42.059 -0.038 0.000 1.192 220 L HN 0.192 nan 8.230 nan 0.000 0.425 221 V N 5.425 125.320 119.914 -0.031 0.000 2.444 221 V HA 0.899 5.022 4.120 0.005 0.000 0.294 221 V C -0.030 176.034 176.094 -0.049 0.000 1.022 221 V CA -0.159 62.129 62.300 -0.020 0.000 0.850 221 V CB 1.115 32.947 31.823 0.014 0.000 0.992 221 V HN 0.997 nan 8.190 nan 0.000 0.426 222 A N 4.228 127.021 122.820 -0.045 0.000 2.475 222 A HA 0.934 5.257 4.320 0.005 0.000 0.301 222 A C -0.754 176.792 177.584 -0.064 0.000 1.059 222 A CA -0.658 51.330 52.037 -0.082 0.000 0.710 222 A CB 2.212 21.167 19.000 -0.076 0.000 1.288 222 A HN 1.350 nan 8.150 nan 0.000 0.408 223 V N 0.484 120.326 119.914 -0.120 0.000 2.398 223 V HA 0.577 4.700 4.120 0.005 0.000 0.286 223 V C -0.676 175.382 176.094 -0.060 0.000 1.026 223 V CA -0.998 61.241 62.300 -0.102 0.000 0.868 223 V CB 1.366 32.985 31.823 -0.340 0.000 0.982 223 V HN 0.695 nan 8.190 nan 0.000 0.443 224 N N 5.658 124.373 118.700 0.025 0.000 2.424 224 N HA 0.500 5.242 4.740 0.005 0.000 0.271 224 N C -1.245 174.202 175.510 -0.105 0.000 0.985 224 N CA -0.468 52.538 53.050 -0.072 0.000 0.921 224 N CB 2.326 40.827 38.487 0.023 0.000 1.149 224 N HN 0.530 nan 8.380 nan 0.000 0.492 225 L N 3.241 124.274 121.223 -0.316 0.000 2.305 225 L HA 0.504 4.847 4.340 0.005 0.000 0.284 225 L C -0.646 175.893 176.870 -0.553 0.000 1.013 225 L CA -0.474 54.074 54.840 -0.486 0.000 0.819 225 L CB 0.384 41.814 42.059 -1.048 0.000 1.227 225 L HN 0.363 nan 8.230 nan 0.000 0.417 226 F N 1.880 121.721 119.950 -0.182 0.000 2.415 226 F HA 0.292 4.822 4.527 0.005 0.000 0.348 226 F C 0.962 176.817 175.800 0.090 0.000 1.119 226 F CA -0.522 57.467 58.000 -0.019 0.000 1.069 226 F CB 0.791 39.758 39.000 -0.055 0.000 1.124 226 F HN 0.397 nan 8.300 nan 0.000 0.472 227 H N 3.902 123.134 119.070 0.270 0.000 2.914 227 H HA 0.235 4.794 4.556 0.005 0.000 0.264 227 H C 0.629 176.064 175.328 0.178 0.000 1.433 227 H CA -0.356 55.864 56.048 0.286 0.000 1.342 227 H CB 0.817 30.780 29.762 0.336 0.000 1.582 227 H HN 0.612 nan 8.280 nan 0.000 0.525 228 V N 3.353 123.317 119.914 0.083 0.000 2.515 228 V HA -0.209 3.914 4.120 0.005 0.000 0.250 228 V C 1.975 177.972 176.094 -0.161 0.000 1.058 228 V CA 2.117 64.379 62.300 -0.063 0.000 1.064 228 V CB -0.111 31.651 31.823 -0.102 0.000 0.675 228 V HN 0.745 nan 8.190 nan 0.000 0.461 229 S N -0.898 114.642 115.700 -0.267 0.000 2.677 229 S HA 0.169 4.642 4.470 0.005 0.000 0.246 229 S C 0.621 174.914 174.600 -0.513 0.000 1.005 229 S CA -0.048 57.985 58.200 -0.278 0.000 1.062 229 S CB -0.041 63.105 63.200 -0.090 0.000 0.778 229 S HN 0.337 nan 8.310 nan 0.000 0.461 230 S N 1.014 116.356 115.700 -0.598 0.000 2.576 230 S HA 0.134 4.607 4.470 0.005 0.000 0.276 230 S C 0.879 175.343 174.600 -0.226 0.000 1.339 230 S CA -0.443 57.523 58.200 -0.390 0.000 1.039 230 S CB 0.349 63.469 63.200 -0.133 0.000 0.902 230 S HN 0.418 nan 8.310 nan 0.000 0.516 231 D N 1.933 122.178 120.400 -0.260 0.000 2.265 231 D HA -0.109 4.534 4.640 0.005 0.000 0.208 231 D C 1.243 177.377 176.300 -0.276 0.000 0.977 231 D CA 1.199 55.036 54.000 -0.271 0.000 0.871 231 D CB -0.131 40.483 40.800 -0.311 0.000 0.925 231 D HN 0.637 nan 8.370 nan 0.000 0.485 232 H N -0.423 118.600 119.070 -0.079 0.000 2.547 232 H HA 0.020 4.579 4.556 0.005 0.000 0.272 232 H C 0.653 175.970 175.328 -0.018 0.000 0.989 232 H CA 0.316 56.332 56.048 -0.053 0.000 1.214 232 H CB -0.028 29.681 29.762 -0.087 0.000 1.389 232 H HN 0.038 nan 8.280 nan 0.000 0.577 233 N N 1.470 120.195 118.700 0.043 0.000 2.485 233 N HA 0.011 4.754 4.740 0.005 0.000 0.243 233 N C 0.335 175.848 175.510 0.004 0.000 0.987 233 N CA -0.053 53.015 53.050 0.030 0.000 0.940 233 N CB 0.863 39.346 38.487 -0.006 0.000 1.122 233 N HN 0.105 nan 8.380 nan 0.000 0.509 234 Q N 2.580 122.394 119.800 0.023 0.000 2.282 234 Q HA 0.217 4.560 4.340 0.005 0.000 0.206 234 Q C 0.658 176.667 176.000 0.016 0.000 0.878 234 Q CA -0.004 55.806 55.803 0.013 0.000 0.944 234 Q CB 0.791 29.542 28.738 0.021 0.000 1.100 234 Q HN 0.610 nan 8.270 nan 0.000 0.509 235 L N 0.352 121.589 121.223 0.023 0.000 2.467 235 L HA 0.037 4.380 4.340 0.005 0.000 0.193 235 L C 0.587 177.459 176.870 0.003 0.000 1.324 235 L CA 0.485 55.341 54.840 0.027 0.000 2.976 235 L CB -0.062 42.029 42.059 0.053 0.000 2.863 235 L HN 0.191 nan 8.230 nan 0.000 1.094 236 D N -3.391 117.001 120.400 -0.014 0.000 2.904 236 D HA 0.113 4.756 4.640 0.005 0.000 0.290 236 D C -0.086 176.176 176.300 -0.064 0.000 1.180 236 D CA -0.606 53.378 54.000 -0.027 0.000 1.065 236 D CB 0.209 41.002 40.800 -0.012 0.000 1.386 236 D HN -0.003 nan 8.370 nan 0.000 0.599 237 Q N -0.434 119.333 119.800 -0.054 0.000 2.373 237 Q HA 0.182 4.525 4.340 0.005 0.000 0.206 237 Q C -0.502 175.385 176.000 -0.189 0.000 0.942 237 Q CA 0.180 55.936 55.803 -0.079 0.000 0.953 237 Q CB -0.610 28.124 28.738 -0.006 0.000 1.022 237 Q HN 0.343 nan 8.270 nan 0.000 0.502 238 N N 2.891 121.446 118.700 -0.240 0.000 2.434 238 N HA 0.201 4.944 4.740 0.005 0.000 0.272 238 N C -2.488 172.630 175.510 -0.653 0.000 1.040 238 N CA -1.348 51.382 53.050 -0.532 0.000 0.956 238 N CB 1.215 39.542 38.487 -0.267 0.000 1.108 238 N HN 0.003 nan 8.380 nan 0.000 0.481 239 P HA 0.143 nan 4.420 nan 0.000 0.267 239 P C -0.483 176.301 177.300 -0.861 0.000 1.205 239 P CA 0.202 62.617 63.100 -1.140 0.000 0.765 239 P CB 0.915 31.356 31.700 -2.099 0.000 0.828 240 R N 2.045 122.274 120.500 -0.453 0.000 2.740 240 R HA 0.561 4.903 4.340 0.005 0.000 0.282 240 R C -0.353 175.882 176.300 -0.108 0.000 0.969 240 R CA -0.973 54.970 56.100 -0.262 0.000 0.918 240 R CB 1.923 32.050 30.300 -0.289 0.000 1.175 240 R HN 0.247 nan 8.270 nan 0.000 0.464 241 K N 2.084 122.418 120.400 -0.109 0.000 2.358 241 K HA 0.391 4.714 4.320 0.005 0.000 0.260 241 K C -1.594 174.814 176.600 -0.320 0.000 0.956 241 K CA -0.288 55.941 56.287 -0.097 0.000 0.834 241 K CB 0.784 33.288 32.500 0.007 0.000 1.102 241 K HN 0.271 nan 8.250 nan 0.000 0.431 242 F N 4.024 123.642 119.950 -0.554 0.000 2.411 242 F HA 0.361 4.891 4.527 0.004 0.000 0.352 242 F C -0.306 175.112 175.800 -0.636 0.000 1.123 242 F CA -0.580 57.048 58.000 -0.621 0.000 1.044 242 F CB 0.715 39.055 39.000 -1.100 0.000 1.135 242 F HN 0.402 nan 8.300 nan 0.000 0.461 243 Y N 2.988 123.214 120.300 -0.125 0.000 2.352 243 Y HA 0.383 4.936 4.550 0.004 0.000 0.326 243 Y C 0.813 176.694 175.900 -0.032 0.000 1.166 243 Y CA -0.303 57.752 58.100 -0.075 0.000 1.182 243 Y CB 1.348 39.778 38.460 -0.049 0.000 1.216 243 Y HN 0.517 nan 8.280 nan 0.000 0.474 244 L N 2.126 123.447 121.223 0.164 0.000 2.638 244 L HA 0.464 4.807 4.340 0.005 0.000 0.232 244 L C 0.258 177.296 176.870 0.280 0.000 1.099 244 L CA 0.094 55.023 54.840 0.149 0.000 0.883 244 L CB 0.362 42.499 42.059 0.130 0.000 1.136 244 L HN 0.621 nan 8.230 nan 0.000 0.492 245 A N -0.611 122.350 122.820 0.236 0.000 2.449 245 A HA 0.754 5.077 4.320 0.005 0.000 0.302 245 A C 0.115 177.765 177.584 0.110 0.000 1.048 245 A CA 0.012 52.155 52.037 0.177 0.000 0.708 245 A CB 1.166 20.236 19.000 0.116 0.000 1.274 245 A HN 0.213 nan 8.150 nan 0.000 0.410 246 G N 0.866 109.700 108.800 0.058 0.000 2.660 246 G HA2 -0.047 3.916 3.960 0.005 0.000 0.215 246 G HA3 -0.047 3.916 3.960 0.005 0.000 0.215 246 G C -0.470 174.409 174.900 -0.035 0.000 1.345 246 G CA -0.034 45.060 45.100 -0.010 0.000 0.877 246 G HN 1.410 nan 8.290 nan 0.000 0.549 247 N N 1.730 120.377 118.700 -0.088 0.000 2.791 247 N HA 0.413 5.156 4.740 0.005 0.000 0.265 247 N C -2.528 172.885 175.510 -0.162 0.000 1.580 247 N CA -0.989 52.004 53.050 -0.095 0.000 0.809 247 N CB 1.600 40.050 38.487 -0.062 0.000 1.178 247 N HN 0.513 nan 8.380 nan 0.000 0.499 248 P HA 0.172 nan 4.420 nan 0.000 0.277 248 P C -0.424 176.747 177.300 -0.214 0.000 1.240 248 P CA -0.151 62.730 63.100 -0.364 0.000 0.798 248 P CB 1.548 32.771 31.700 -0.795 0.000 0.979 249 E N 1.298 121.387 120.200 -0.185 0.000 2.259 249 E HA 0.087 4.440 4.350 0.005 0.000 0.281 249 E C 0.153 176.683 176.600 -0.117 0.000 1.037 249 E CA -0.439 55.886 56.400 -0.126 0.000 0.854 249 E CB 0.223 29.856 29.700 -0.112 0.000 1.051 249 E HN 0.325 nan 8.360 nan 0.000 0.409 250 N N 3.150 121.803 118.700 -0.080 0.000 2.452 250 N HA -0.049 4.694 4.740 0.005 0.000 0.266 250 N C 0.048 175.505 175.510 -0.088 0.000 1.175 250 N CA -0.042 52.978 53.050 -0.051 0.000 0.945 250 N CB 0.778 39.252 38.487 -0.023 0.000 1.063 250 N HN 0.503 nan 8.380 nan 0.000 0.472 251 E N 1.978 122.078 120.200 -0.168 0.000 2.268 251 E HA -0.086 4.267 4.350 0.005 0.000 0.195 251 E C -0.326 176.010 176.600 -0.441 0.000 0.995 251 E CA 0.996 57.179 56.400 -0.361 0.000 0.836 251 E CB 0.030 29.387 29.700 -0.573 0.000 0.763 251 E HN 0.470 nan 8.360 nan 0.000 0.491 252 F N 1.630 121.579 119.950 -0.002 0.000 2.395 252 F HA 0.335 4.865 4.527 0.005 0.000 0.347 252 F C -0.096 175.780 175.800 0.127 0.000 1.157 252 F CA -0.507 57.534 58.000 0.069 0.000 1.272 252 F CB 0.116 39.072 39.000 -0.073 0.000 1.607 252 F HN -0.163 nan 8.300 nan 0.000 0.571 253 N N 2.612 121.444 118.700 0.220 0.000 3.049 253 N HA -0.003 4.740 4.740 0.005 0.000 0.241 253 N C -0.553 174.958 175.510 0.002 0.000 1.323 253 N CA -0.476 52.631 53.050 0.095 0.000 0.824 253 N CB 0.941 39.451 38.487 0.038 0.000 1.557 253 N HN 0.365 nan 8.380 nan 0.000 0.612 288 G N 0.256 109.054 108.800 -0.003 0.000 2.753 288 G HA2 0.369 4.332 3.960 0.005 0.000 0.285 288 G HA3 0.369 4.332 3.960 0.005 0.000 0.285 288 G C -0.104 174.785 174.900 -0.019 0.000 1.344 288 G CA -0.366 44.727 45.100 -0.012 0.000 1.050 288 G HN 0.357 nan 8.290 nan 0.000 0.532 289 N N 1.060 119.743 118.700 -0.028 0.000 2.699 289 N HA 0.132 4.875 4.740 0.005 0.000 0.317 289 N C -0.658 174.843 175.510 -0.015 0.000 1.661 289 N CA -0.415 52.614 53.050 -0.035 0.000 0.979 289 N CB 0.601 39.057 38.487 -0.052 0.000 1.329 289 N HN 0.607 nan 8.380 nan 0.000 0.497 290 N N -1.707 116.998 118.700 0.009 0.000 2.453 290 N HA 0.181 4.924 4.740 0.005 0.000 0.290 290 N C 0.940 176.436 175.510 -0.023 0.000 1.250 290 N CA -0.980 52.097 53.050 0.046 0.000 0.815 290 N CB 0.931 39.488 38.487 0.116 0.000 1.381 290 N HN -0.179 nan 8.380 nan 0.000 0.510 291 V N -1.030 118.841 119.914 -0.071 0.000 2.548 291 V HA 0.013 4.136 4.120 0.005 0.000 0.249 291 V C 1.481 177.291 176.094 -0.473 0.000 1.055 291 V CA 1.210 63.363 62.300 -0.244 0.000 1.065 291 V CB -1.256 30.471 31.823 -0.161 0.000 0.681 291 V HN 0.572 nan 8.190 nan 0.000 0.462 292 F N 2.280 122.148 119.950 -0.137 0.000 2.202 292 F HA -0.169 4.361 4.527 0.004 0.000 0.301 292 F C 2.900 178.642 175.800 -0.097 0.000 1.082 292 F CA 1.965 59.949 58.000 -0.027 0.000 1.313 292 F CB -0.379 38.689 39.000 0.113 0.000 1.024 292 F HN 0.444 nan 8.300 nan 0.000 0.495 293 S N -0.376 115.366 115.700 0.071 0.000 2.481 293 S HA -0.033 4.440 4.470 0.005 0.000 0.231 293 S C 1.996 176.582 174.600 -0.024 0.000 0.996 293 S CA 0.905 59.131 58.200 0.043 0.000 0.942 293 S CB -0.651 62.568 63.200 0.032 0.000 0.768 293 S HN 0.300 nan 8.310 nan 0.000 0.520 294 G N -0.114 108.586 108.800 -0.166 0.000 2.985 294 G HA2 0.289 4.252 3.960 0.005 0.000 0.209 294 G HA3 0.289 4.252 3.960 0.005 0.000 0.209 294 G C -0.107 174.778 174.900 -0.026 0.000 1.165 294 G CA -0.416 44.608 45.100 -0.126 0.000 0.776 294 G HN 0.406 nan 8.290 nan 0.000 0.541 295 F N 1.007 121.016 119.950 0.098 0.000 2.396 295 F HA 0.314 4.844 4.527 0.005 0.000 0.343 295 F C 0.759 176.605 175.800 0.077 0.000 1.104 295 F CA -2.398 55.659 58.000 0.095 0.000 1.161 295 F CB 0.492 39.575 39.000 0.140 0.000 1.146 295 F HN -0.080 nan 8.300 nan 0.000 0.522 296 N N 2.037 120.897 118.700 0.266 0.000 2.256 296 N HA -0.129 4.614 4.740 0.005 0.000 0.277 296 N C 1.030 176.621 175.510 0.136 0.000 1.362 296 N CA 0.502 53.643 53.050 0.152 0.000 0.861 296 N CB 0.664 39.212 38.487 0.102 0.000 1.136 296 N HN 0.677 nan 8.380 nan 0.000 0.492 297 T N 3.134 117.752 114.554 0.107 0.000 2.721 297 T HA -0.223 4.130 4.350 0.005 0.000 0.268 297 T C 1.692 176.424 174.700 0.053 0.000 1.038 297 T CA 1.523 63.671 62.100 0.081 0.000 1.145 297 T CB 0.014 68.914 68.868 0.053 0.000 0.858 297 T HN 0.641 nan 8.240 nan 0.000 0.459 298 Q N 0.930 120.756 119.800 0.043 0.000 2.033 298 Q HA 0.156 4.499 4.340 0.005 0.000 0.196 298 Q C 2.444 178.455 176.000 0.019 0.000 0.970 298 Q CA 0.698 56.516 55.803 0.025 0.000 0.828 298 Q CB -1.252 27.497 28.738 0.019 0.000 0.895 298 Q HN 0.404 nan 8.270 nan 0.000 0.440 299 L N 0.398 121.634 121.223 0.022 0.000 2.034 299 L HA -0.242 4.101 4.340 0.005 0.000 0.217 299 L C 2.428 179.292 176.870 -0.011 0.000 1.077 299 L CA 1.491 56.332 54.840 0.002 0.000 0.769 299 L CB -0.353 41.706 42.059 0.001 0.000 0.890 299 L HN 0.234 nan 8.230 nan 0.000 0.435 300 L N -0.341 120.894 121.223 0.021 0.000 2.046 300 L HA -0.136 4.207 4.340 0.005 0.000 0.208 300 L C 2.529 179.402 176.870 0.006 0.000 1.077 300 L CA 2.071 56.929 54.840 0.030 0.000 0.747 300 L CB -0.727 41.415 42.059 0.138 0.000 0.896 300 L HN 0.215 nan 8.230 nan 0.000 0.432 301 A N -1.335 121.488 122.820 0.004 0.000 1.898 301 A HA -0.190 4.133 4.320 0.005 0.000 0.216 301 A C 2.160 179.736 177.584 -0.013 0.000 1.181 301 A CA 1.420 53.450 52.037 -0.011 0.000 0.620 301 A CB -0.509 18.486 19.000 -0.007 0.000 0.819 301 A HN 0.607 nan 8.150 nan 0.000 0.442 302 Q N -0.504 119.290 119.800 -0.010 0.000 2.014 302 Q HA -0.256 4.087 4.340 0.005 0.000 0.207 302 Q C 2.518 178.509 176.000 -0.016 0.000 0.993 302 Q CA 1.817 57.613 55.803 -0.012 0.000 0.850 302 Q CB -0.515 28.216 28.738 -0.013 0.000 0.916 302 Q HN 0.658 nan 8.270 nan 0.000 0.417 303 A N 0.737 123.544 122.820 -0.023 0.000 1.917 303 A HA -0.194 4.129 4.320 0.005 0.000 0.219 303 A C 1.916 179.492 177.584 -0.013 0.000 1.182 303 A CA 1.438 53.459 52.037 -0.027 0.000 0.633 303 A CB -0.473 18.497 19.000 -0.049 0.000 0.819 303 A HN 0.278 nan 8.150 nan 0.000 0.448 304 L N -0.109 121.107 121.223 -0.011 0.000 2.554 304 L HA 0.076 4.419 4.340 0.005 0.000 0.226 304 L C 1.010 177.871 176.870 -0.014 0.000 1.137 304 L CA 0.875 55.709 54.840 -0.010 0.000 0.863 304 L CB -1.607 40.434 42.059 -0.029 0.000 0.985 304 L HN 0.696 nan 8.230 nan 0.000 0.451 305 N N -0.249 118.443 118.700 -0.014 0.000 2.714 305 N HA -0.199 4.544 4.740 0.005 0.000 0.253 305 N C -0.527 174.974 175.510 -0.015 0.000 1.024 305 N CA 0.291 53.333 53.050 -0.012 0.000 0.726 305 N CB -0.376 38.106 38.487 -0.009 0.000 0.908 305 N HN 0.132 nan 8.380 nan 0.000 0.542 306 V N 1.109 121.011 119.914 -0.020 0.000 3.160 306 V HA 0.456 4.579 4.120 0.005 0.000 0.310 306 V C -0.557 175.523 176.094 -0.023 0.000 1.181 306 V CA -0.660 61.625 62.300 -0.025 0.000 1.047 306 V CB 2.086 33.886 31.823 -0.038 0.000 1.068 306 V HN 0.570 nan 8.190 nan 0.000 0.441 307 N N 0.988 119.674 118.700 -0.023 0.000 2.463 307 N HA 0.229 4.972 4.740 0.005 0.000 0.270 307 N C 0.490 175.988 175.510 -0.021 0.000 1.205 307 N CA -0.336 52.703 53.050 -0.018 0.000 0.974 307 N CB 0.381 38.859 38.487 -0.016 0.000 1.197 307 N HN 0.648 nan 8.380 nan 0.000 0.504 308 E N -0.718 119.474 120.200 -0.013 0.000 2.209 308 E HA -0.271 4.081 4.350 0.005 0.000 0.196 308 E C 0.747 177.339 176.600 -0.015 0.000 0.993 308 E CA 1.110 57.504 56.400 -0.010 0.000 0.819 308 E CB 0.012 29.711 29.700 -0.002 0.000 0.745 308 E HN 0.720 nan 8.360 nan 0.000 0.477 309 E N 0.774 120.964 120.200 -0.017 0.000 2.038 309 E HA -0.161 4.192 4.350 0.005 0.000 0.195 309 E C 1.980 178.562 176.600 -0.030 0.000 1.000 309 E CA 2.176 58.565 56.400 -0.020 0.000 0.803 309 E CB -0.374 29.315 29.700 -0.019 0.000 0.750 309 E HN 0.145 nan 8.360 nan 0.000 0.448 310 T N 0.502 115.033 114.554 -0.039 0.000 2.737 310 T HA -0.084 4.269 4.350 0.005 0.000 0.265 310 T C 1.949 176.601 174.700 -0.080 0.000 1.038 310 T CA 1.630 63.695 62.100 -0.058 0.000 1.144 310 T CB -0.742 68.090 68.868 -0.060 0.000 0.866 310 T HN 0.335 nan 8.240 nan 0.000 0.434 311 A N 1.636 124.413 122.820 -0.072 0.000 1.986 311 A HA -0.175 4.148 4.320 0.005 0.000 0.220 311 A C 2.367 179.915 177.584 -0.061 0.000 1.171 311 A CA 1.642 53.629 52.037 -0.083 0.000 0.640 311 A CB -0.603 18.375 19.000 -0.038 0.000 0.811 311 A HN 0.391 nan 8.150 nan 0.000 0.451 312 R N -0.670 119.810 120.500 -0.034 0.000 2.193 312 R HA 0.011 4.354 4.340 0.005 0.000 0.213 312 R C 1.514 177.798 176.300 -0.026 0.000 1.055 312 R CA 0.830 56.921 56.100 -0.016 0.000 0.995 312 R CB -0.149 30.146 30.300 -0.008 0.000 0.893 312 R HN 0.568 nan 8.270 nan 0.000 0.459 313 N N 0.364 119.035 118.700 -0.048 0.000 2.409 313 N HA -0.067 4.676 4.740 0.005 0.000 0.179 313 N C 1.538 177.012 175.510 -0.060 0.000 1.032 313 N CA 0.726 53.747 53.050 -0.048 0.000 0.898 313 N CB 0.241 38.695 38.487 -0.055 0.000 0.971 313 N HN 0.236 nan 8.380 nan 0.000 0.441 314 L N 0.880 122.038 121.223 -0.108 0.000 2.131 314 L HA -0.070 4.273 4.340 0.005 0.000 0.206 314 L C 2.094 178.968 176.870 0.007 0.000 1.087 314 L CA 0.816 55.554 54.840 -0.170 0.000 0.767 314 L CB -0.183 41.557 42.059 -0.530 0.000 0.917 314 L HN 0.066 nan 8.230 nan 0.000 0.441 315 Q N 0.047 119.863 119.800 0.027 0.000 2.311 315 Q HA 0.023 4.366 4.340 0.005 0.000 0.203 315 Q C 1.298 177.329 176.000 0.051 0.000 0.954 315 Q CA 0.662 56.515 55.803 0.083 0.000 0.885 315 Q CB 0.088 28.870 28.738 0.073 0.000 0.963 315 Q HN 0.574 nan 8.270 nan 0.000 0.471 316 G N 1.305 110.118 108.800 0.023 0.000 2.221 316 G HA2 -0.336 3.627 3.960 0.005 0.000 0.265 316 G HA3 -0.336 3.627 3.960 0.005 0.000 0.265 316 G C 0.357 175.255 174.900 -0.002 0.000 1.041 316 G CA 0.719 45.825 45.100 0.009 0.000 0.807 316 G HN 0.362 nan 8.290 nan 0.000 0.502 317 Q N 0.076 119.875 119.800 -0.000 0.000 1.993 317 Q HA -0.031 4.312 4.340 0.005 0.000 0.202 317 Q C 1.897 177.890 176.000 -0.012 0.000 0.984 317 Q CA 1.618 57.417 55.803 -0.006 0.000 0.837 317 Q CB -0.222 28.515 28.738 -0.002 0.000 0.902 317 Q HN 0.430 nan 8.270 nan 0.000 0.423 318 N N 1.215 119.908 118.700 -0.011 0.000 2.586 318 N HA -0.027 4.716 4.740 0.005 0.000 0.206 318 N C -1.032 174.467 175.510 -0.017 0.000 1.377 318 N CA 0.392 53.434 53.050 -0.014 0.000 0.871 318 N CB -0.125 38.355 38.487 -0.013 0.000 1.107 318 N HN 0.195 nan 8.380 nan 0.000 0.462 319 D N -0.356 120.032 120.400 -0.021 0.000 2.278 319 D HA 0.271 4.914 4.640 0.005 0.000 0.245 319 D C 0.035 176.316 176.300 -0.033 0.000 1.052 319 D CA -0.298 53.687 54.000 -0.025 0.000 0.834 319 D CB 0.705 41.490 40.800 -0.025 0.000 1.194 319 D HN -0.065 nan 8.370 nan 0.000 0.481 320 N N 2.236 120.917 118.700 -0.032 0.000 2.159 320 N HA 0.085 4.828 4.740 0.005 0.000 0.217 320 N C 0.726 176.212 175.510 -0.041 0.000 1.223 320 N CA 0.063 53.092 53.050 -0.036 0.000 0.896 320 N CB 0.838 39.308 38.487 -0.028 0.000 1.064 320 N HN 0.323 nan 8.380 nan 0.000 0.518 321 R N 0.522 120.997 120.500 -0.041 0.000 2.310 321 R HA 0.154 4.497 4.340 0.005 0.000 0.202 321 R C 0.025 176.292 176.300 -0.055 0.000 0.933 321 R CA -0.241 55.836 56.100 -0.038 0.000 1.054 321 R CB 0.052 30.337 30.300 -0.024 0.000 0.985 321 R HN 0.022 nan 8.270 nan 0.000 0.489 322 N N 1.184 119.836 118.700 -0.080 0.000 3.733 322 N HA -0.232 4.511 4.740 0.005 0.000 0.228 322 N C 0.677 176.103 175.510 -0.140 0.000 0.875 322 N CA 1.581 54.557 53.050 -0.124 0.000 0.959 322 N CB -0.509 37.909 38.487 -0.116 0.000 0.790 322 N HN 0.280 nan 8.380 nan 0.000 0.647 323 Q N 0.537 120.221 119.800 -0.194 0.000 2.444 323 Q HA 0.173 4.516 4.340 0.005 0.000 0.206 323 Q C 0.245 176.287 176.000 0.070 0.000 0.948 323 Q CA 1.159 56.847 55.803 -0.191 0.000 0.946 323 Q CB 0.153 28.658 28.738 -0.388 0.000 1.027 323 Q HN 0.653 nan 8.270 nan 0.000 0.513 324 I N 1.981 122.562 120.570 0.020 0.000 2.468 324 I HA 0.389 4.561 4.170 0.005 0.000 0.284 324 I C -0.450 175.691 176.117 0.040 0.000 1.038 324 I CA -1.207 60.134 61.300 0.067 0.000 1.083 324 I CB 1.605 39.611 38.000 0.010 0.000 1.223 324 I HN 0.037 nan 8.210 nan 0.000 0.443 325 I N 2.520 123.129 120.570 0.066 0.000 2.863 325 I HA 0.686 4.859 4.170 0.005 0.000 0.311 325 I C -0.392 175.764 176.117 0.064 0.000 1.026 325 I CA -0.865 60.462 61.300 0.045 0.000 1.077 325 I CB 1.545 39.564 38.000 0.032 0.000 1.262 325 I HN 0.487 nan 8.210 nan 0.000 0.461 326 Q N 3.060 122.888 119.800 0.048 0.000 2.278 326 Q HA 0.505 4.848 4.340 0.005 0.000 0.257 326 Q C -1.581 174.462 176.000 0.072 0.000 0.928 326 Q CA -0.515 55.324 55.803 0.059 0.000 0.932 326 Q CB 1.634 30.392 28.738 0.035 0.000 1.221 326 Q HN 0.677 nan 8.270 nan 0.000 0.434 327 V N 5.280 125.266 119.914 0.120 0.000 2.432 327 V HA 0.387 4.509 4.120 0.005 0.000 0.275 327 V C 0.018 176.167 176.094 0.093 0.000 1.043 327 V CA -0.575 61.794 62.300 0.116 0.000 0.925 327 V CB 1.120 33.067 31.823 0.206 0.000 0.985 327 V HN 0.702 nan 8.190 nan 0.000 0.466 328 R N 3.641 124.174 120.500 0.055 0.000 2.357 328 R HA 0.608 4.951 4.340 0.005 0.000 0.296 328 R C 0.658 176.986 176.300 0.046 0.000 1.052 328 R CA 1.061 57.188 56.100 0.045 0.000 0.988 328 R CB 0.583 30.899 30.300 0.026 0.000 1.025 328 R HN 1.087 nan 8.270 nan 0.000 0.469 329 G N 3.000 111.830 108.800 0.049 0.000 2.601 329 G HA2 -0.333 3.630 3.960 0.005 0.000 0.261 329 G HA3 -0.333 3.630 3.960 0.005 0.000 0.261 329 G C -0.798 174.151 174.900 0.082 0.000 1.289 329 G CA -0.142 44.989 45.100 0.051 0.000 0.920 329 G HN 0.664 nan 8.290 nan 0.000 0.571 330 N N -0.685 118.060 118.700 0.075 0.000 2.473 330 N HA 0.551 5.294 4.740 0.005 0.000 0.291 330 N C 0.042 175.596 175.510 0.074 0.000 1.083 330 N CA -0.625 52.495 53.050 0.116 0.000 0.951 330 N CB 1.553 40.097 38.487 0.095 0.000 1.164 330 N HN 0.684 nan 8.380 nan 0.000 0.480 331 L N 2.056 123.323 121.223 0.074 0.000 2.418 331 L HA 0.174 4.517 4.340 0.005 0.000 0.274 331 L C -0.673 176.187 176.870 -0.016 0.000 1.135 331 L CA 0.255 55.042 54.840 -0.088 0.000 0.870 331 L CB 0.065 41.794 42.059 -0.551 0.000 1.154 331 L HN 0.437 nan 8.230 nan 0.000 0.462 332 D N 6.357 126.743 120.400 -0.023 0.000 2.256 332 D HA 0.463 5.106 4.640 0.005 0.000 0.240 332 D C -0.637 175.683 176.300 0.032 0.000 1.062 332 D CA 0.188 54.132 54.000 -0.095 0.000 0.832 332 D CB 1.294 42.055 40.800 -0.065 0.000 1.135 332 D HN 0.296 nan 8.370 nan 0.000 0.484 333 F N -1.662 118.314 119.950 0.043 0.000 2.664 333 F HA 0.515 5.045 4.527 0.005 0.000 0.317 333 F C -0.554 175.413 175.800 0.278 0.000 1.108 333 F CA -1.537 56.548 58.000 0.141 0.000 0.957 333 F CB 0.452 39.455 39.000 0.005 0.000 1.365 333 F HN -0.061 nan 8.300 nan 0.000 0.475 334 V N 1.974 122.287 119.914 0.665 0.000 2.421 334 V HA 0.200 4.323 4.120 0.005 0.000 0.271 334 V C -0.290 176.049 176.094 0.409 0.000 1.031 334 V CA 0.266 62.774 62.300 0.347 0.000 1.032 334 V CB 0.083 32.023 31.823 0.197 0.000 1.009 334 V HN 0.769 nan 8.190 nan 0.000 0.477 335 Q N 6.205 126.061 119.800 0.093 0.000 2.304 335 Q HA 0.481 4.824 4.340 0.005 0.000 0.270 335 Q C -2.676 173.326 176.000 0.004 0.000 1.035 335 Q CA -1.822 54.062 55.803 0.135 0.000 0.781 335 Q CB 2.645 31.342 28.738 -0.069 0.000 1.261 335 Q HN 0.540 nan 8.270 nan 0.000 0.444 336 P HA 0.142 nan 4.420 nan 0.000 0.267 336 P C -2.195 175.103 177.300 -0.004 0.000 1.205 336 P CA -0.644 62.419 63.100 -0.063 0.000 0.765 336 P CB -0.156 31.504 31.700 -0.066 0.000 0.828 369 L N 2.205 123.472 121.223 0.074 0.000 2.151 369 L HA -0.193 4.149 4.340 0.005 0.000 0.219 369 L C 3.033 179.942 176.870 0.066 0.000 1.083 369 L CA 2.849 57.757 54.840 0.112 0.000 0.782 369 L CB -0.880 41.242 42.059 0.104 0.000 0.891 369 L HN 0.797 nan 8.230 nan 0.000 0.439 370 E N 0.312 120.541 120.200 0.048 0.000 2.160 370 E HA -0.257 4.095 4.350 0.005 0.000 0.195 370 E C 1.442 178.057 176.600 0.024 0.000 0.991 370 E CA 1.852 58.278 56.400 0.043 0.000 0.810 370 E CB -0.451 29.278 29.700 0.049 0.000 0.742 370 E HN 0.721 nan 8.360 nan 0.000 0.466 371 E N 0.646 120.849 120.200 0.005 0.000 2.472 371 E HA 0.047 4.400 4.350 0.005 0.000 0.196 371 E C 1.398 177.955 176.600 -0.072 0.000 1.033 371 E CA 0.931 57.319 56.400 -0.020 0.000 0.886 371 E CB 0.426 30.116 29.700 -0.018 0.000 0.944 371 E HN 0.499 nan 8.360 nan 0.000 0.492 372 T N -1.673 112.822 114.554 -0.098 0.000 3.166 372 T HA 0.106 4.458 4.350 0.005 0.000 0.182 372 T C 1.452 175.974 174.700 -0.297 0.000 0.810 372 T CA -0.328 61.622 62.100 -0.250 0.000 1.441 372 T CB -0.834 67.818 68.868 -0.359 0.000 2.201 372 T HN -0.047 nan 8.240 nan 0.000 0.414 373 F N 1.634 121.506 119.950 -0.129 0.000 2.120 373 F HA -0.063 4.467 4.527 0.005 0.000 0.300 373 F C 2.941 178.577 175.800 -0.272 0.000 1.095 373 F CA 0.921 58.802 58.000 -0.199 0.000 1.249 373 F CB -1.153 37.738 39.000 -0.181 0.000 0.995 373 F HN 0.344 nan 8.300 nan 0.000 0.480 374 c N -0.368 118.229 118.600 -0.005 0.000 2.449 374 c HA -0.039 4.534 4.570 0.005 0.000 0.283 374 c C 2.064 176.084 174.090 -0.117 0.000 1.453 374 c CA 1.112 57.401 56.329 -0.068 0.000 1.779 374 c CB -1.736 40.795 42.510 0.035 0.000 1.779 374 c HN 0.502 nan 8.230 nan 0.000 0.546 375 S N 0.388 116.015 115.700 -0.121 0.000 2.711 375 S HA 0.332 4.805 4.470 0.005 0.000 0.247 375 S C 0.082 174.610 174.600 -0.120 0.000 1.079 375 S CA -0.556 57.594 58.200 -0.084 0.000 1.050 375 S CB -0.763 62.423 63.200 -0.024 0.000 0.885 375 S HN 0.627 nan 8.310 nan 0.000 0.498 376 L N -0.047 121.050 121.223 -0.210 0.000 2.499 376 L HA 0.403 4.746 4.340 0.005 0.000 0.281 376 L C 0.330 177.142 176.870 -0.097 0.000 1.234 376 L CA -0.689 54.044 54.840 -0.178 0.000 0.839 376 L CB 0.310 42.228 42.059 -0.236 0.000 1.104 376 L HN 0.194 nan 8.230 nan 0.000 0.500 377 R N 1.801 122.265 120.500 -0.061 0.000 2.347 377 R HA 0.236 4.579 4.340 0.005 0.000 0.304 377 R C 0.348 176.646 176.300 -0.003 0.000 1.072 377 R CA -0.459 55.628 56.100 -0.022 0.000 0.980 377 R CB 0.788 31.078 30.300 -0.017 0.000 0.986 377 R HN 0.750 nan 8.270 nan 0.000 0.448 378 L N 3.908 125.142 121.223 0.017 0.000 2.515 378 L HA 0.199 4.542 4.340 0.005 0.000 0.223 378 L C -0.096 176.776 176.870 0.004 0.000 1.079 378 L CA 1.113 55.969 54.840 0.027 0.000 0.857 378 L CB -0.189 41.895 42.059 0.043 0.000 1.050 378 L HN 0.594 nan 8.230 nan 0.000 0.476 379 K N -0.822 119.576 120.400 -0.003 0.000 2.385 379 K HA 0.684 5.007 4.320 0.005 0.000 0.248 379 K C -0.854 175.750 176.600 0.006 0.000 0.955 379 K CA -0.724 55.558 56.287 -0.008 0.000 0.816 379 K CB 2.585 35.065 32.500 -0.033 0.000 1.250 379 K HN -0.164 nan 8.250 nan 0.000 0.434 380 E N 1.074 121.284 120.200 0.016 0.000 2.314 380 E HA 0.136 4.489 4.350 0.005 0.000 0.272 380 E C -1.371 175.245 176.600 0.027 0.000 0.884 380 E CA -0.837 55.578 56.400 0.026 0.000 0.753 380 E CB 1.676 31.402 29.700 0.043 0.000 1.213 380 E HN 0.620 nan 8.360 nan 0.000 0.432 381 N N 5.156 123.868 118.700 0.019 0.000 2.401 381 N HA 0.096 4.838 4.740 0.005 0.000 0.255 381 N C 0.192 175.736 175.510 0.057 0.000 1.110 381 N CA 0.189 53.252 53.050 0.022 0.000 0.949 381 N CB 0.707 39.196 38.487 0.004 0.000 1.110 381 N HN 0.684 nan 8.380 nan 0.000 0.490 382 I N 2.934 123.570 120.570 0.110 0.000 3.854 382 I HA 0.143 4.316 4.170 0.005 0.000 0.312 382 I C 1.748 177.945 176.117 0.132 0.000 1.273 382 I CA 0.181 61.562 61.300 0.136 0.000 1.298 382 I CB 0.204 38.328 38.000 0.205 0.000 1.071 382 I HN 0.559 nan 8.210 nan 0.000 0.428 383 G N 1.080 109.978 108.800 0.164 0.000 2.448 383 G HA2 -0.243 3.720 3.960 0.005 0.000 0.218 383 G HA3 -0.243 3.720 3.960 0.005 0.000 0.218 383 G C 0.747 175.703 174.900 0.092 0.000 1.135 383 G CA -0.010 45.182 45.100 0.153 0.000 0.784 383 G HN 0.407 nan 8.290 nan 0.000 0.543 384 N N 1.356 120.091 118.700 0.058 0.000 2.411 384 N HA 0.099 4.842 4.740 0.005 0.000 0.261 384 N C -1.230 174.290 175.510 0.017 0.000 1.248 384 N CA -1.434 51.635 53.050 0.032 0.000 0.885 384 N CB 1.343 39.837 38.487 0.012 0.000 1.062 384 N HN -0.115 nan 8.380 nan 0.000 0.471 385 P HA -0.183 nan 4.420 nan 0.000 0.216 385 P C 0.350 177.580 177.300 -0.118 0.000 1.153 385 P CA 1.568 64.644 63.100 -0.039 0.000 0.858 385 P CB 0.093 31.770 31.700 -0.040 0.000 0.789 386 E N -0.735 119.406 120.200 -0.098 0.000 2.418 386 E HA -0.144 4.209 4.350 0.005 0.000 0.197 386 E C 1.866 178.411 176.600 -0.091 0.000 1.026 386 E CA 0.445 56.774 56.400 -0.118 0.000 0.862 386 E CB -0.421 29.229 29.700 -0.083 0.000 0.799 386 E HN 0.134 nan 8.360 nan 0.000 0.518 387 R N 2.133 122.598 120.500 -0.059 0.000 2.307 387 R HA 0.079 4.422 4.340 0.005 0.000 0.199 387 R C 0.277 176.553 176.300 -0.039 0.000 1.000 387 R CA 0.442 56.521 56.100 -0.035 0.000 1.023 387 R CB -0.448 29.848 30.300 -0.007 0.000 0.908 387 R HN 0.062 nan 8.270 nan 0.000 0.473 388 A N 0.773 123.554 122.820 -0.065 0.000 2.540 388 A HA 0.024 4.347 4.320 0.005 0.000 0.239 388 A C 0.141 177.707 177.584 -0.029 0.000 1.061 388 A CA 0.366 52.373 52.037 -0.050 0.000 0.758 388 A CB 0.196 19.158 19.000 -0.063 0.000 0.991 388 A HN 0.481 nan 8.150 nan 0.000 0.502 389 D N 0.951 121.340 120.400 -0.018 0.000 2.301 389 D HA 0.136 4.779 4.640 0.005 0.000 0.206 389 D C -0.153 176.146 176.300 -0.002 0.000 0.979 389 D CA 1.065 55.057 54.000 -0.013 0.000 0.874 389 D CB 0.264 41.054 40.800 -0.017 0.000 0.968 389 D HN 0.485 nan 8.370 nan 0.000 0.510 390 I N 0.306 120.874 120.570 -0.003 0.000 2.466 390 I HA 0.312 4.485 4.170 0.005 0.000 0.289 390 I C -1.201 174.950 176.117 0.056 0.000 1.026 390 I CA -0.766 60.532 61.300 -0.003 0.000 1.078 390 I CB 2.396 40.360 38.000 -0.060 0.000 1.249 390 I HN -0.261 nan 8.210 nan 0.000 0.429 391 F N 5.432 125.314 119.950 -0.114 0.000 2.607 391 F HA 0.619 5.149 4.527 0.005 0.000 0.322 391 F C -0.960 174.787 175.800 -0.089 0.000 1.176 391 F CA -0.126 57.800 58.000 -0.123 0.000 0.977 391 F CB 1.650 40.599 39.000 -0.086 0.000 1.242 391 F HN 0.335 nan 8.300 nan 0.000 0.465 392 S N 7.085 122.318 115.700 -0.780 0.000 2.561 392 S HA 0.416 4.889 4.470 0.005 0.000 0.303 392 S C -2.025 172.034 174.600 -0.902 0.000 1.110 392 S CA -1.547 56.230 58.200 -0.705 0.000 1.034 392 S CB 1.943 64.949 63.200 -0.324 0.000 1.010 392 S HN 0.517 nan 8.310 nan 0.000 0.482 393 P HA -0.014 nan 4.420 nan 0.000 0.216 393 P C 1.183 178.470 177.300 -0.022 0.000 1.150 393 P CA 0.802 63.656 63.100 -0.412 0.000 0.837 393 P CB 0.225 31.829 31.700 -0.161 0.000 0.786 394 R N -1.391 119.089 120.500 -0.035 0.000 2.317 394 R HA 0.302 4.645 4.340 0.005 0.000 0.208 394 R C 1.472 177.849 176.300 0.128 0.000 0.914 394 R CA 0.492 56.644 56.100 0.087 0.000 1.060 394 R CB -0.254 30.066 30.300 0.034 0.000 1.015 394 R HN 0.140 nan 8.270 nan 0.000 0.498 395 A N -0.668 122.139 122.820 -0.022 0.000 1.983 395 A HA 0.514 4.837 4.320 0.005 0.000 0.207 395 A C 0.838 178.190 177.584 -0.386 0.000 1.412 395 A CA 0.949 52.944 52.037 -0.071 0.000 0.750 395 A CB 0.368 19.316 19.000 -0.087 0.000 1.047 395 A HN 0.337 nan 8.150 nan 0.000 0.504 396 G N -0.965 107.366 108.800 -0.783 0.000 2.350 396 G HA2 0.455 4.418 3.960 0.005 0.000 0.276 396 G HA3 0.455 4.418 3.960 0.005 0.000 0.276 396 G C -1.412 173.053 174.900 -0.726 0.000 1.313 396 G CA -0.349 43.996 45.100 -1.258 0.000 0.903 396 G HN 1.020 nan 8.290 nan 0.000 0.490 397 R N -0.984 119.142 120.500 -0.623 0.000 2.604 397 R HA 0.800 5.143 4.340 0.005 0.000 0.281 397 R C -1.544 174.569 176.300 -0.313 0.000 1.020 397 R CA -0.939 55.019 56.100 -0.237 0.000 0.899 397 R CB 1.828 32.141 30.300 0.022 0.000 1.205 397 R HN 0.492 nan 8.270 nan 0.000 0.450 398 I N 1.351 121.792 120.570 -0.214 0.000 2.545 398 I HA 0.350 4.523 4.170 0.005 0.000 0.292 398 I C -0.548 175.520 176.117 -0.081 0.000 1.040 398 I CA -0.728 60.474 61.300 -0.162 0.000 1.068 398 I CB 2.624 40.522 38.000 -0.170 0.000 1.251 398 I HN 0.634 nan 8.210 nan 0.000 0.424 399 S N 2.822 118.486 115.700 -0.060 0.000 2.519 399 S HA 0.615 5.088 4.470 0.005 0.000 0.309 399 S C -0.261 174.338 174.600 -0.002 0.000 1.100 399 S CA -0.700 57.486 58.200 -0.022 0.000 1.059 399 S CB 1.643 64.839 63.200 -0.007 0.000 1.008 399 S HN 0.726 nan 8.310 nan 0.000 0.478 400 T N 0.680 115.240 114.554 0.010 0.000 2.918 400 T HA 0.788 5.141 4.350 0.005 0.000 0.286 400 T C -0.811 173.910 174.700 0.037 0.000 1.026 400 T CA -0.844 61.269 62.100 0.022 0.000 1.031 400 T CB 1.231 70.114 68.868 0.024 0.000 1.046 400 T HN 0.345 nan 8.240 nan 0.000 0.479 401 L N 3.091 124.338 121.223 0.041 0.000 2.441 401 L HA 0.692 5.034 4.340 0.005 0.000 0.270 401 L C -1.299 175.596 176.870 0.041 0.000 0.973 401 L CA -0.175 54.698 54.840 0.055 0.000 0.842 401 L CB 1.333 43.442 42.059 0.083 0.000 1.239 401 L HN 1.112 nan 8.230 nan 0.000 0.406 402 N N 0.842 119.576 118.700 0.056 0.000 3.316 402 N HA 0.373 5.115 4.740 0.005 0.000 0.300 402 N C 0.172 175.703 175.510 0.035 0.000 1.567 402 N CA -0.294 52.784 53.050 0.047 0.000 0.821 402 N CB 0.518 39.056 38.487 0.085 0.000 1.748 402 N HN 0.142 nan 8.380 nan 0.000 0.603 403 S N -1.234 114.452 115.700 -0.024 0.000 2.440 403 S HA -0.183 4.290 4.470 0.005 0.000 0.240 403 S C 0.772 175.280 174.600 -0.154 0.000 1.014 403 S CA 1.330 59.468 58.200 -0.102 0.000 0.980 403 S CB -0.801 62.292 63.200 -0.178 0.000 0.775 403 S HN 0.583 nan 8.310 nan 0.000 0.499 404 H N 0.736 119.808 119.070 0.004 0.000 2.556 404 H HA 0.167 4.726 4.556 0.005 0.000 0.268 404 H C 1.530 176.857 175.328 -0.001 0.000 0.996 404 H CA 0.823 56.870 56.048 -0.002 0.000 1.157 404 H CB -0.019 29.738 29.762 -0.009 0.000 1.355 404 H HN 0.486 nan 8.280 nan 0.000 0.597 405 N N -0.800 117.955 118.700 0.091 0.000 2.594 405 N HA 0.109 4.852 4.740 0.005 0.000 0.237 405 N C -0.707 174.823 175.510 0.034 0.000 1.057 405 N CA -0.110 52.976 53.050 0.060 0.000 0.883 405 N CB 1.118 39.642 38.487 0.060 0.000 1.538 405 N HN -0.020 nan 8.380 nan 0.000 0.451 406 L N 1.890 123.129 121.223 0.027 0.000 2.377 406 L HA 0.520 4.863 4.340 0.005 0.000 0.270 406 L C -2.405 174.472 176.870 0.011 0.000 0.991 406 L CA -2.133 52.718 54.840 0.020 0.000 0.851 406 L CB 1.636 43.715 42.059 0.033 0.000 1.218 406 L HN -0.118 nan 8.230 nan 0.000 0.420 407 P HA -0.144 nan 4.420 nan 0.000 0.216 407 P C 1.745 179.061 177.300 0.027 0.000 1.153 407 P CA 1.308 64.404 63.100 -0.008 0.000 0.858 407 P CB 0.234 31.917 31.700 -0.029 0.000 0.789 408 I N -0.830 119.764 120.570 0.041 0.000 2.700 408 I HA -0.178 3.994 4.170 0.005 0.000 0.261 408 I C 1.599 177.798 176.117 0.137 0.000 1.219 408 I CA 0.950 62.313 61.300 0.104 0.000 1.463 408 I CB -0.199 37.858 38.000 0.095 0.000 1.092 408 I HN -0.105 nan 8.210 nan 0.000 0.452 409 L N 0.166 121.435 121.223 0.078 0.000 2.362 409 L HA -0.181 4.162 4.340 0.005 0.000 0.219 409 L C 2.534 179.437 176.870 0.055 0.000 1.134 409 L CA 0.716 55.590 54.840 0.056 0.000 0.807 409 L CB -0.668 41.405 42.059 0.024 0.000 0.927 409 L HN 0.286 nan 8.230 nan 0.000 0.447 410 R N 0.215 120.759 120.500 0.072 0.000 2.062 410 R HA -0.198 4.145 4.340 0.005 0.000 0.229 410 R C 2.366 178.757 176.300 0.153 0.000 1.128 410 R CA 1.486 57.631 56.100 0.074 0.000 0.960 410 R CB -0.286 30.049 30.300 0.059 0.000 0.855 410 R HN 0.218 nan 8.270 nan 0.000 0.432 411 F N 0.983 120.963 119.950 0.050 0.000 2.146 411 F HA -0.050 4.480 4.527 0.004 0.000 0.298 411 F C 1.598 177.518 175.800 0.199 0.000 1.096 411 F CA 1.338 59.396 58.000 0.098 0.000 1.275 411 F CB -0.174 38.851 39.000 0.040 0.000 1.008 411 F HN -0.014 nan 8.300 nan 0.000 0.480 412 L N 0.124 121.320 121.223 -0.045 0.000 2.240 412 L HA -0.024 4.318 4.340 0.005 0.000 0.211 412 L C 0.572 177.459 176.870 0.028 0.000 1.106 412 L CA 0.537 55.323 54.840 -0.091 0.000 0.793 412 L CB -0.380 41.687 42.059 0.013 0.000 0.927 412 L HN 0.084 nan 8.230 nan 0.000 0.446 413 R N 0.149 120.657 120.500 0.013 0.000 3.336 413 R HA -0.159 4.184 4.340 0.005 0.000 0.260 413 R C -1.091 175.172 176.300 -0.061 0.000 1.032 413 R CA 0.374 56.469 56.100 -0.008 0.000 0.693 413 R CB -2.194 28.104 30.300 -0.004 0.000 1.134 413 R HN 0.133 nan 8.270 nan 0.000 0.433 414 L N -0.608 120.561 121.223 -0.091 0.000 2.350 414 L HA 0.642 4.985 4.340 0.005 0.000 0.260 414 L C 0.591 177.350 176.870 -0.187 0.000 1.015 414 L CA -0.824 53.879 54.840 -0.227 0.000 0.821 414 L CB 2.259 44.186 42.059 -0.220 0.000 1.370 414 L HN 0.165 nan 8.230 nan 0.000 0.416 415 S N -0.277 115.256 115.700 -0.278 0.000 2.704 415 S HA 1.015 5.487 4.470 0.005 0.000 0.296 415 S C -0.982 173.482 174.600 -0.228 0.000 1.138 415 S CA -0.386 57.709 58.200 -0.174 0.000 0.875 415 S CB 2.379 65.509 63.200 -0.118 0.000 1.151 415 S HN 0.862 nan 8.310 nan 0.000 0.500 416 A N 0.504 123.249 122.820 -0.124 0.000 2.602 416 A HA 0.848 5.171 4.320 0.005 0.000 0.290 416 A C -1.559 175.957 177.584 -0.113 0.000 1.114 416 A CA -0.594 51.338 52.037 -0.175 0.000 0.683 416 A CB 1.699 20.704 19.000 0.008 0.000 1.281 416 A HN 0.755 nan 8.150 nan 0.000 0.416 417 E N 0.271 120.349 120.200 -0.204 0.000 2.366 417 E HA 0.615 4.968 4.350 0.005 0.000 0.278 417 E C -1.457 175.063 176.600 -0.132 0.000 0.923 417 E CA -0.752 55.602 56.400 -0.077 0.000 0.761 417 E CB 1.693 31.418 29.700 0.041 0.000 1.231 417 E HN 0.518 nan 8.360 nan 0.000 0.443 418 R N 1.782 122.201 120.500 -0.134 0.000 2.538 418 R HA 0.594 4.937 4.340 0.005 0.000 0.292 418 R C -1.283 174.757 176.300 -0.433 0.000 1.008 418 R CA -0.500 55.421 56.100 -0.298 0.000 0.896 418 R CB 1.786 32.042 30.300 -0.073 0.000 1.187 418 R HN 0.673 nan 8.270 nan 0.000 0.440 419 G N 2.061 110.311 108.800 -0.917 0.000 2.563 419 G HA2 0.600 4.563 3.960 0.005 0.000 0.302 419 G HA3 0.600 4.563 3.960 0.005 0.000 0.302 419 G C -1.960 172.759 174.900 -0.301 0.000 1.301 419 G CA -0.246 44.514 45.100 -0.568 0.000 0.965 419 G HN 0.305 nan 8.290 nan 0.000 0.480 420 F N 1.825 121.606 119.950 -0.282 0.000 2.577 420 F HA 0.647 5.176 4.527 0.003 0.000 0.344 420 F C -1.584 174.017 175.800 -0.333 0.000 1.145 420 F CA -2.561 55.361 58.000 -0.130 0.000 0.996 420 F CB 1.107 40.093 39.000 -0.022 0.000 1.248 420 F HN 0.280 nan 8.300 nan 0.000 0.447 421 F N 5.569 125.797 119.950 0.463 0.000 2.404 421 F HA 0.432 4.962 4.527 0.005 0.000 0.339 421 F C -0.241 175.800 175.800 0.402 0.000 1.105 421 F CA -0.321 57.814 58.000 0.226 0.000 1.087 421 F CB 0.764 39.980 39.000 0.361 0.000 1.143 421 F HN 0.281 nan 8.300 nan 0.000 0.491 422 Y N 0.620 121.120 120.300 0.333 0.000 2.282 422 Y HA 0.306 4.859 4.550 0.006 0.000 0.335 422 Y C 0.740 176.799 175.900 0.266 0.000 1.335 422 Y CA -1.832 56.399 58.100 0.218 0.000 1.529 422 Y CB 0.150 38.624 38.460 0.023 0.000 1.429 422 Y HN 0.409 nan 8.280 nan 0.000 0.563 423 R N 2.290 123.018 120.500 0.380 0.000 2.584 423 R HA -0.194 4.149 4.340 0.005 0.000 0.315 423 R C 0.066 176.493 176.300 0.210 0.000 0.863 423 R CA 0.861 57.110 56.100 0.248 0.000 1.139 423 R CB -0.666 29.735 30.300 0.168 0.000 0.880 423 R HN 0.804 nan 8.270 nan 0.000 0.413 424 N N 0.894 119.699 118.700 0.176 0.000 2.713 424 N HA -0.175 4.568 4.740 0.005 0.000 0.251 424 N C 0.069 175.669 175.510 0.150 0.000 1.117 424 N CA 1.379 54.505 53.050 0.127 0.000 0.770 424 N CB -1.348 37.194 38.487 0.092 0.000 1.137 424 N HN 0.759 nan 8.380 nan 0.000 0.566 425 G N 0.297 109.244 108.800 0.244 0.000 2.483 425 G HA2 0.500 4.463 3.960 0.005 0.000 0.248 425 G HA3 0.500 4.463 3.960 0.005 0.000 0.248 425 G C 0.311 175.325 174.900 0.190 0.000 1.248 425 G CA -0.414 44.873 45.100 0.311 0.000 0.838 425 G HN 0.295 nan 8.290 nan 0.000 0.566 426 I N 1.572 122.245 120.570 0.173 0.000 2.355 426 I HA 0.098 4.271 4.170 0.005 0.000 0.288 426 I C -0.814 175.358 176.117 0.091 0.000 0.999 426 I CA -0.930 60.390 61.300 0.033 0.000 1.163 426 I CB 1.572 39.611 38.000 0.066 0.000 1.316 426 I HN 0.355 nan 8.210 nan 0.000 0.454 427 Y N 6.274 126.309 120.300 -0.443 0.000 2.637 427 Y HA 0.075 4.628 4.550 0.005 0.000 0.350 427 Y C 1.041 176.968 175.900 0.046 0.000 1.069 427 Y CA -0.234 57.762 58.100 -0.173 0.000 1.397 427 Y CB 0.210 38.454 38.460 -0.359 0.000 1.163 427 Y HN 0.609 nan 8.280 nan 0.000 0.527 428 S N 8.868 124.873 115.700 0.508 0.000 2.643 428 S HA -0.009 4.464 4.470 0.005 0.000 0.310 428 S C -2.297 172.470 174.600 0.279 0.000 1.253 428 S CA -0.964 57.425 58.200 0.316 0.000 1.047 428 S CB -0.008 63.363 63.200 0.286 0.000 0.767 428 S HN 0.519 nan 8.310 nan 0.000 0.498 429 P HA 0.135 nan 4.420 nan 0.000 0.268 429 P C -0.605 176.795 177.300 0.166 0.000 1.204 429 P CA 0.392 63.537 63.100 0.076 0.000 0.768 429 P CB 0.331 32.055 31.700 0.039 0.000 0.842 430 H N 0.925 120.007 119.070 0.020 0.000 2.948 430 H HA 0.537 5.096 4.556 0.005 0.000 0.315 430 H C -1.701 173.716 175.328 0.148 0.000 1.360 430 H CA -0.947 55.123 56.048 0.037 0.000 1.125 430 H CB 0.594 30.310 29.762 -0.076 0.000 1.844 430 H HN 0.603 nan 8.280 nan 0.000 0.529 431 W N 0.800 122.127 121.300 0.045 0.000 2.936 431 W HA 0.529 5.192 4.660 0.005 0.000 0.338 431 W C -1.445 175.115 176.519 0.069 0.000 1.121 431 W CA -0.993 56.334 57.345 -0.030 0.000 1.209 431 W CB 1.062 30.478 29.460 -0.074 0.000 1.420 431 W HN 0.340 nan 8.180 nan 0.000 0.516 432 N N 2.746 121.529 118.700 0.138 0.000 2.405 432 N HA 0.028 4.771 4.740 0.005 0.000 0.260 432 N C 1.030 176.505 175.510 -0.059 0.000 1.152 432 N CA 0.060 53.088 53.050 -0.037 0.000 0.948 432 N CB 1.972 40.445 38.487 -0.023 0.000 1.111 432 N HN 0.502 nan 8.380 nan 0.000 0.485 433 V N 2.538 122.237 119.914 -0.359 0.000 2.295 433 V HA -0.229 3.894 4.120 0.005 0.000 0.246 433 V C 1.652 177.561 176.094 -0.307 0.000 1.049 433 V CA 1.727 63.805 62.300 -0.370 0.000 1.024 433 V CB -0.288 30.983 31.823 -0.919 0.000 0.648 433 V HN 0.747 nan 8.190 nan 0.000 0.447 434 N N -0.621 117.828 118.700 -0.418 0.000 2.160 434 N HA 0.437 5.180 4.740 0.005 0.000 0.226 434 N C -0.264 175.104 175.510 -0.237 0.000 1.256 434 N CA 0.682 53.566 53.050 -0.277 0.000 0.890 434 N CB 1.137 39.474 38.487 -0.250 0.000 1.116 434 N HN 0.456 nan 8.380 nan 0.000 0.517 435 A N -0.173 122.492 122.820 -0.259 0.000 2.610 435 A HA 0.538 4.861 4.320 0.005 0.000 0.291 435 A C -1.394 176.005 177.584 -0.308 0.000 1.086 435 A CA -0.710 51.152 52.037 -0.292 0.000 0.677 435 A CB 0.887 19.748 19.000 -0.231 0.000 1.278 435 A HN 0.251 nan 8.150 nan 0.000 0.414 436 H N 0.418 119.430 119.070 -0.097 0.000 2.629 436 H HA 0.472 5.031 4.556 0.005 0.000 0.357 436 H C -0.103 175.154 175.328 -0.117 0.000 1.121 436 H CA 0.383 56.373 56.048 -0.096 0.000 1.406 436 H CB 1.608 31.327 29.762 -0.072 0.000 1.456 436 H HN 0.492 nan 8.280 nan 0.000 0.579 437 S N 2.186 117.893 115.700 0.011 0.000 2.498 437 S HA 0.320 4.793 4.470 0.005 0.000 0.324 437 S C -0.590 173.945 174.600 -0.109 0.000 1.071 437 S CA -0.786 57.376 58.200 -0.062 0.000 1.113 437 S CB -0.026 63.133 63.200 -0.069 0.000 0.976 437 S HN 0.340 nan 8.310 nan 0.000 0.462 438 V N 6.438 126.306 119.914 -0.077 0.000 2.364 438 V HA 0.440 4.563 4.120 0.005 0.000 0.272 438 V C -0.162 175.792 176.094 -0.234 0.000 1.036 438 V CA -0.557 61.647 62.300 -0.160 0.000 0.880 438 V CB 1.237 33.041 31.823 -0.032 0.000 0.991 438 V HN 0.705 nan 8.190 nan 0.000 0.460 439 V N 5.538 125.162 119.914 -0.483 0.000 2.513 439 V HA 0.430 4.553 4.120 0.005 0.000 0.299 439 V C -0.886 175.032 176.094 -0.294 0.000 1.035 439 V CA -0.829 61.171 62.300 -0.499 0.000 0.889 439 V CB 1.719 32.929 31.823 -1.020 0.000 0.988 439 V HN 0.759 nan 8.190 nan 0.000 0.440 440 Y N 3.944 124.183 120.300 -0.101 0.000 2.328 440 Y HA 0.621 5.173 4.550 0.004 0.000 0.336 440 Y C -0.284 175.700 175.900 0.141 0.000 0.960 440 Y CA -0.845 57.288 58.100 0.056 0.000 1.134 440 Y CB 1.823 40.373 38.460 0.149 0.000 1.166 440 Y HN 0.418 nan 8.280 nan 0.000 0.464 441 V N 8.881 128.524 119.914 -0.451 0.000 2.389 441 V HA 0.079 4.202 4.120 0.005 0.000 0.264 441 V C 1.012 176.836 176.094 -0.449 0.000 1.049 441 V CA 0.310 62.463 62.300 -0.246 0.000 0.932 441 V CB 0.338 32.200 31.823 0.066 0.000 1.011 441 V HN 0.927 nan 8.190 nan 0.000 0.475 442 I N 3.318 123.790 120.570 -0.163 0.000 2.480 442 I HA 0.156 4.329 4.170 0.005 0.000 0.251 442 I C 1.243 177.358 176.117 -0.003 0.000 1.124 442 I CA 0.886 62.195 61.300 0.015 0.000 1.444 442 I CB 0.139 38.191 38.000 0.087 0.000 1.098 442 I HN 0.548 nan 8.210 nan 0.000 0.428 443 R N -0.454 120.020 120.500 -0.044 0.000 2.687 443 R HA 0.451 4.793 4.340 0.005 0.000 0.265 443 R C -0.603 175.738 176.300 0.069 0.000 1.048 443 R CA 0.216 56.314 56.100 -0.004 0.000 0.884 443 R CB 1.544 31.807 30.300 -0.062 0.000 1.258 443 R HN 0.250 nan 8.270 nan 0.000 0.469 444 G N 1.695 110.576 108.800 0.134 0.000 2.584 444 G HA2 -0.260 3.703 3.960 0.005 0.000 0.229 444 G HA3 -0.260 3.703 3.960 0.005 0.000 0.229 444 G C -1.521 173.554 174.900 0.292 0.000 1.320 444 G CA -0.028 45.211 45.100 0.233 0.000 0.891 444 G HN 1.018 nan 8.290 nan 0.000 0.573 445 N N -1.332 117.559 118.700 0.318 0.000 2.961 445 N HA 0.875 5.618 4.740 0.005 0.000 0.245 445 N C -0.587 174.832 175.510 -0.151 0.000 1.404 445 N CA 0.178 53.317 53.050 0.147 0.000 0.880 445 N CB 1.270 39.793 38.487 0.061 0.000 1.461 445 N HN 2.214 nan 8.380 nan 0.000 0.510 446 A N -0.070 122.478 122.820 -0.453 0.000 2.572 446 A HA 0.796 5.119 4.320 0.005 0.000 0.295 446 A C -1.181 176.147 177.584 -0.428 0.000 1.072 446 A CA -0.845 50.790 52.037 -0.669 0.000 0.691 446 A CB 1.510 19.590 19.000 -1.534 0.000 1.291 446 A HN 0.850 nan 8.150 nan 0.000 0.404 447 R N 1.123 121.426 120.500 -0.329 0.000 2.234 447 R HA 0.573 4.916 4.340 0.005 0.000 0.324 447 R C -1.520 174.589 176.300 -0.318 0.000 1.054 447 R CA 0.019 55.958 56.100 -0.268 0.000 0.912 447 R CB 0.645 30.837 30.300 -0.178 0.000 1.030 447 R HN 0.448 nan 8.270 nan 0.000 0.455 448 V N 5.457 125.164 119.914 -0.345 0.000 2.448 448 V HA 0.303 4.426 4.120 0.005 0.000 0.295 448 V C -0.557 175.370 176.094 -0.278 0.000 1.025 448 V CA -0.725 61.357 62.300 -0.363 0.000 0.859 448 V CB 1.700 33.168 31.823 -0.593 0.000 0.988 448 V HN 0.819 nan 8.190 nan 0.000 0.431 449 Q N 3.313 122.986 119.800 -0.213 0.000 2.331 449 Q HA 0.673 5.016 4.340 0.005 0.000 0.267 449 Q C -1.258 174.658 176.000 -0.140 0.000 1.006 449 Q CA -0.662 55.044 55.803 -0.162 0.000 0.818 449 Q CB 2.846 31.508 28.738 -0.127 0.000 1.276 449 Q HN 0.557 nan 8.270 nan 0.000 0.450 450 V N 3.215 123.065 119.914 -0.106 0.000 2.417 450 V HA 0.406 4.529 4.120 0.005 0.000 0.291 450 V C -0.344 175.742 176.094 -0.014 0.000 1.024 450 V CA -0.682 61.589 62.300 -0.050 0.000 0.861 450 V CB 1.725 33.538 31.823 -0.018 0.000 0.985 450 V HN 0.517 nan 8.190 nan 0.000 0.436 451 V N 5.339 125.245 119.914 -0.013 0.000 2.495 451 V HA 0.462 4.585 4.120 0.005 0.000 0.298 451 V C 0.103 176.115 176.094 -0.137 0.000 1.031 451 V CA -0.837 61.426 62.300 -0.061 0.000 0.871 451 V CB 1.913 33.679 31.823 -0.094 0.000 0.988 451 V HN 1.049 nan 8.190 nan 0.000 0.432 452 N N 3.750 122.330 118.700 -0.200 0.000 2.431 452 N HA 0.138 4.880 4.740 0.005 0.000 0.289 452 N C 1.123 176.406 175.510 -0.378 0.000 1.277 452 N CA -0.272 52.495 53.050 -0.472 0.000 0.972 452 N CB 0.225 38.547 38.487 -0.274 0.000 1.143 452 N HN 0.640 nan 8.380 nan 0.000 0.578 453 E N -0.248 119.731 120.200 -0.369 0.000 2.268 453 E HA -0.206 4.147 4.350 0.005 0.000 0.195 453 E C 0.246 176.740 176.600 -0.178 0.000 0.995 453 E CA 1.254 57.499 56.400 -0.258 0.000 0.836 453 E CB -0.886 28.686 29.700 -0.213 0.000 0.763 453 E HN 0.725 nan 8.360 nan 0.000 0.491 454 N N 0.407 119.019 118.700 -0.147 0.000 2.463 454 N HA 0.093 4.835 4.740 0.005 0.000 0.181 454 N C 0.920 176.370 175.510 -0.100 0.000 1.078 454 N CA 0.664 53.650 53.050 -0.106 0.000 0.902 454 N CB 0.391 38.830 38.487 -0.080 0.000 0.970 454 N HN 0.423 nan 8.380 nan 0.000 0.451 455 G N 0.544 109.272 108.800 -0.120 0.000 2.141 455 G HA2 -0.196 3.767 3.960 0.005 0.000 0.231 455 G HA3 -0.196 3.767 3.960 0.005 0.000 0.231 455 G C -0.973 173.877 174.900 -0.083 0.000 0.984 455 G CA -0.385 44.654 45.100 -0.101 0.000 0.660 455 G HN 0.221 nan 8.290 nan 0.000 0.525 456 D N 0.972 121.323 120.400 -0.082 0.000 2.274 456 D HA 0.599 5.242 4.640 0.005 0.000 0.239 456 D C 0.577 176.843 176.300 -0.056 0.000 1.104 456 D CA 0.606 54.570 54.000 -0.061 0.000 0.840 456 D CB 1.445 42.215 40.800 -0.050 0.000 1.100 456 D HN 0.608 nan 8.370 nan 0.000 0.477 457 A N 2.744 125.533 122.820 -0.052 0.000 2.395 457 A HA 0.258 4.581 4.320 0.005 0.000 0.286 457 A C 1.362 178.923 177.584 -0.038 0.000 1.193 457 A CA -0.380 51.626 52.037 -0.051 0.000 0.852 457 A CB -0.526 18.437 19.000 -0.061 0.000 1.118 457 A HN 0.700 nan 8.150 nan 0.000 0.524 458 I N 0.506 121.065 120.570 -0.019 0.000 3.728 458 I HA 0.401 4.574 4.170 0.005 0.000 0.307 458 I C -0.076 176.026 176.117 -0.026 0.000 1.276 458 I CA 0.132 61.428 61.300 -0.008 0.000 1.285 458 I CB 0.064 38.081 38.000 0.030 0.000 1.038 458 I HN 0.409 nan 8.210 nan 0.000 0.445 459 L N 1.261 122.453 121.223 -0.051 0.000 2.436 459 L HA 0.647 4.989 4.340 0.005 0.000 0.268 459 L C -2.000 174.799 176.870 -0.118 0.000 0.974 459 L CA -0.154 54.631 54.840 -0.091 0.000 0.826 459 L CB 2.026 44.010 42.059 -0.124 0.000 1.291 459 L HN 0.014 nan 8.230 nan 0.000 0.406 460 D N 4.125 124.452 120.400 -0.121 0.000 2.478 460 D HA 0.392 5.034 4.640 0.005 0.000 0.240 460 D C -1.721 174.498 176.300 -0.135 0.000 1.364 460 D CA 0.047 53.969 54.000 -0.130 0.000 0.987 460 D CB 1.460 42.203 40.800 -0.094 0.000 1.328 460 D HN 0.740 nan 8.370 nan 0.000 0.584 461 Q N 2.158 121.851 119.800 -0.177 0.000 2.479 461 Q HA 0.195 4.538 4.340 0.005 0.000 0.276 461 Q C -1.444 174.441 176.000 -0.192 0.000 0.989 461 Q CA -0.681 55.023 55.803 -0.165 0.000 0.864 461 Q CB 1.568 30.202 28.738 -0.173 0.000 1.444 461 Q HN 0.119 nan 8.270 nan 0.000 0.388 462 E N 1.855 121.970 120.200 -0.141 0.000 2.223 462 E HA 0.216 4.569 4.350 0.005 0.000 0.282 462 E C -0.466 176.057 176.600 -0.129 0.000 1.046 462 E CA -0.028 56.288 56.400 -0.140 0.000 0.857 462 E CB 1.182 30.832 29.700 -0.083 0.000 1.055 462 E HN 0.445 nan 8.360 nan 0.000 0.409 463 V N 1.536 121.348 119.914 -0.170 0.000 2.539 463 V HA 0.445 4.567 4.120 0.005 0.000 0.292 463 V C -0.063 176.059 176.094 0.047 0.000 1.045 463 V CA -0.825 61.430 62.300 -0.075 0.000 0.945 463 V CB 1.696 33.436 31.823 -0.139 0.000 0.993 463 V HN 0.368 nan 8.190 nan 0.000 0.464 464 Q N 1.788 121.647 119.800 0.097 0.000 2.351 464 Q HA 0.397 4.740 4.340 0.005 0.000 0.273 464 Q C -0.478 175.594 176.000 0.120 0.000 1.077 464 Q CA -0.882 54.986 55.803 0.108 0.000 0.843 464 Q CB 1.667 30.450 28.738 0.076 0.000 1.367 464 Q HN 0.988 nan 8.270 nan 0.000 0.449 465 Q N 0.081 119.942 119.800 0.101 0.000 3.130 465 Q HA 0.006 4.348 4.340 0.005 0.000 0.382 465 Q C 0.647 176.670 176.000 0.038 0.000 1.060 465 Q CA 1.846 57.680 55.803 0.051 0.000 1.211 465 Q CB -0.376 28.402 28.738 0.067 0.000 1.041 465 Q HN 0.906 nan 8.270 nan 0.000 0.440 466 G N 2.592 111.355 108.800 -0.061 0.000 2.175 466 G HA2 -0.278 3.685 3.960 0.005 0.000 0.244 466 G HA3 -0.278 3.685 3.960 0.005 0.000 0.244 466 G C -0.232 174.782 174.900 0.190 0.000 0.982 466 G CA 0.257 45.402 45.100 0.074 0.000 0.641 466 G HN 0.620 nan 8.290 nan 0.000 0.527 467 Q N -0.501 119.363 119.800 0.107 0.000 2.222 467 Q HA 0.745 5.088 4.340 0.005 0.000 0.252 467 Q C -0.307 175.873 176.000 0.300 0.000 0.926 467 Q CA -0.640 55.346 55.803 0.305 0.000 0.899 467 Q CB 2.485 31.379 28.738 0.259 0.000 1.250 467 Q HN 0.390 nan 8.270 nan 0.000 0.441 468 L N 3.215 124.697 121.223 0.431 0.000 2.329 468 L HA 0.652 4.995 4.340 0.005 0.000 0.279 468 L C -1.473 175.496 176.870 0.166 0.000 1.014 468 L CA -0.650 54.270 54.840 0.132 0.000 0.814 468 L CB 0.711 42.563 42.059 -0.345 0.000 1.257 468 L HN 0.649 nan 8.230 nan 0.000 0.424 469 F N 3.242 123.150 119.950 -0.071 0.000 2.643 469 F HA 0.719 5.248 4.527 0.004 0.000 0.314 469 F C -1.371 174.319 175.800 -0.183 0.000 1.096 469 F CA -1.230 56.695 58.000 -0.126 0.000 0.953 469 F CB 1.066 40.025 39.000 -0.068 0.000 1.345 469 F HN 0.120 nan 8.300 nan 0.000 0.468 470 I N 2.637 123.172 120.570 -0.058 0.000 2.406 470 I HA 0.435 4.607 4.170 0.005 0.000 0.290 470 I C -1.021 175.068 176.117 -0.046 0.000 0.999 470 I CA -1.249 59.938 61.300 -0.188 0.000 1.124 470 I CB 2.008 39.816 38.000 -0.320 0.000 1.289 470 I HN 0.443 nan 8.210 nan 0.000 0.441 471 V N 8.239 128.115 119.914 -0.064 0.000 2.304 471 V HA 0.261 4.384 4.120 0.005 0.000 0.269 471 V C -2.187 173.870 176.094 -0.063 0.000 1.036 471 V CA -1.723 60.554 62.300 -0.037 0.000 0.840 471 V CB 0.689 32.506 31.823 -0.009 0.000 1.036 471 V HN 0.556 nan 8.190 nan 0.000 0.466 472 P HA 0.082 nan 4.420 nan 0.000 0.272 472 P C -0.231 177.072 177.300 0.004 0.000 1.230 472 P CA -0.361 62.684 63.100 -0.091 0.000 0.788 472 P CB 0.468 31.818 31.700 -0.583 0.000 0.949 473 Q N 2.036 121.916 119.800 0.134 0.000 2.286 473 Q HA -0.105 4.238 4.340 0.005 0.000 0.290 473 Q C 0.049 176.143 176.000 0.156 0.000 1.049 473 Q CA 0.538 56.328 55.803 -0.022 0.000 0.923 473 Q CB -0.240 28.337 28.738 -0.269 0.000 1.183 473 Q HN 0.370 nan 8.270 nan 0.000 0.383 474 N N 0.817 119.635 118.700 0.198 0.000 2.967 474 N HA -0.178 4.565 4.740 0.005 0.000 0.218 474 N C -1.222 174.369 175.510 0.135 0.000 0.870 474 N CA 1.390 54.565 53.050 0.209 0.000 1.030 474 N CB -1.466 37.060 38.487 0.065 0.000 1.027 474 N HN 0.670 nan 8.380 nan 0.000 0.603 475 H N 0.721 119.788 119.070 -0.005 0.000 2.886 475 H HA 0.429 4.988 4.556 0.005 0.000 0.329 475 H C 1.515 176.821 175.328 -0.037 0.000 1.044 475 H CA 0.680 56.701 56.048 -0.045 0.000 1.456 475 H CB 0.111 29.853 29.762 -0.034 0.000 1.464 475 H HN 0.291 nan 8.280 nan 0.000 0.573 476 G N 1.659 110.455 108.800 -0.007 0.000 2.414 476 G HA2 0.333 4.296 3.960 0.005 0.000 0.236 476 G HA3 0.333 4.296 3.960 0.005 0.000 0.236 476 G C -0.641 174.191 174.900 -0.114 0.000 1.293 476 G CA -0.197 44.877 45.100 -0.044 0.000 0.869 476 G HN 0.562 nan 8.290 nan 0.000 0.556 477 V N 3.823 123.579 119.914 -0.263 0.000 2.808 477 V HA 0.713 4.836 4.120 0.005 0.000 0.308 477 V C -0.874 175.020 176.094 -0.333 0.000 1.099 477 V CA -0.949 61.157 62.300 -0.323 0.000 0.920 477 V CB 1.823 33.412 31.823 -0.390 0.000 1.014 477 V HN 0.739 nan 8.190 nan 0.000 0.425 478 I N 4.927 125.364 120.570 -0.222 0.000 2.647 478 I HA 0.625 4.798 4.170 0.005 0.000 0.295 478 I C -0.955 175.049 176.117 -0.189 0.000 1.078 478 I CA -0.319 60.880 61.300 -0.169 0.000 1.048 478 I CB 2.177 40.110 38.000 -0.111 0.000 1.239 478 I HN 0.733 nan 8.210 nan 0.000 0.421 479 Q N 6.126 125.819 119.800 -0.179 0.000 2.305 479 Q HA 0.403 4.746 4.340 0.005 0.000 0.271 479 Q C -1.488 174.366 176.000 -0.244 0.000 1.046 479 Q CA -0.651 55.004 55.803 -0.248 0.000 0.798 479 Q CB 2.696 31.286 28.738 -0.247 0.000 1.286 479 Q HN 0.498 nan 8.270 nan 0.000 0.435 480 Q N 1.476 121.123 119.800 -0.254 0.000 2.331 480 Q HA 0.699 5.042 4.340 0.005 0.000 0.267 480 Q C -1.252 174.613 176.000 -0.226 0.000 1.006 480 Q CA -0.545 55.142 55.803 -0.194 0.000 0.818 480 Q CB 1.628 30.301 28.738 -0.109 0.000 1.276 480 Q HN 0.782 nan 8.270 nan 0.000 0.450 481 A N 2.989 125.734 122.820 -0.125 0.000 2.462 481 A HA 0.528 4.851 4.320 0.005 0.000 0.243 481 A C 0.634 178.238 177.584 0.032 0.000 1.076 481 A CA 0.404 52.436 52.037 -0.009 0.000 0.773 481 A CB 0.277 19.451 19.000 0.289 0.000 1.010 481 A HN 0.918 nan 8.150 nan 0.000 0.493 482 G N 0.598 109.416 108.800 0.029 0.000 2.527 482 G HA2 0.094 4.057 3.960 0.005 0.000 0.279 482 G HA3 0.094 4.057 3.960 0.005 0.000 0.279 482 G C 0.821 175.789 174.900 0.113 0.000 1.374 482 G CA -0.059 45.074 45.100 0.054 0.000 1.053 482 G HN 0.735 nan 8.290 nan 0.000 0.539 483 N N -0.892 117.866 118.700 0.097 0.000 2.331 483 N HA -0.063 4.680 4.740 0.005 0.000 0.180 483 N C 2.104 177.698 175.510 0.139 0.000 1.019 483 N CA 0.725 53.839 53.050 0.106 0.000 0.881 483 N CB 0.099 38.632 38.487 0.075 0.000 0.972 483 N HN 0.432 nan 8.380 nan 0.000 0.435 484 Q N -0.236 119.659 119.800 0.158 0.000 2.280 484 Q HA 0.329 4.671 4.340 0.005 0.000 0.202 484 Q C 0.769 176.946 176.000 0.295 0.000 0.903 484 Q CA 0.114 56.033 55.803 0.193 0.000 0.948 484 Q CB 0.438 29.270 28.738 0.157 0.000 1.058 484 Q HN 0.285 nan 8.270 nan 0.000 0.493 485 G N 0.971 109.973 108.800 0.338 0.000 2.698 485 G HA2 -0.254 3.709 3.960 0.005 0.000 0.233 485 G HA3 -0.254 3.709 3.960 0.005 0.000 0.233 485 G C -0.972 174.245 174.900 0.528 0.000 1.352 485 G CA -0.291 45.110 45.100 0.503 0.000 0.879 485 G HN 0.270 nan 8.290 nan 0.000 0.567 486 F N 0.882 121.061 119.950 0.381 0.000 2.651 486 F HA 0.617 5.147 4.527 0.005 0.000 0.329 486 F C -0.914 175.049 175.800 0.271 0.000 1.186 486 F CA -0.816 57.354 58.000 0.284 0.000 1.046 486 F CB 1.626 40.811 39.000 0.309 0.000 1.296 486 F HN 0.600 nan 8.300 nan 0.000 0.497 487 E N 6.073 126.040 120.200 -0.388 0.000 2.224 487 E HA 0.444 4.797 4.350 0.005 0.000 0.265 487 E C -1.800 174.530 176.600 -0.450 0.000 0.878 487 E CA -0.830 55.294 56.400 -0.460 0.000 0.759 487 E CB 2.741 32.139 29.700 -0.503 0.000 1.164 487 E HN 0.560 nan 8.360 nan 0.000 0.414 488 Y N 0.606 120.648 120.300 -0.429 0.000 2.597 488 Y HA 0.642 5.195 4.550 0.006 0.000 0.340 488 Y C -1.854 173.988 175.900 -0.097 0.000 1.097 488 Y CA -1.590 56.338 58.100 -0.286 0.000 1.037 488 Y CB 1.169 39.398 38.460 -0.384 0.000 1.305 488 Y HN 0.449 nan 8.280 nan 0.000 0.463 489 F N 2.473 122.326 119.950 -0.161 0.000 2.467 489 F HA 0.890 5.420 4.527 0.005 0.000 0.336 489 F C -0.862 174.989 175.800 0.086 0.000 1.123 489 F CA -0.869 56.975 58.000 -0.260 0.000 0.964 489 F CB 1.217 39.875 39.000 -0.569 0.000 1.136 489 F HN 0.926 nan 8.300 nan 0.000 0.447 490 A N 6.374 128.903 122.820 -0.487 0.000 2.330 490 A HA 0.606 4.929 4.320 0.005 0.000 0.327 490 A C -1.880 175.279 177.584 -0.708 0.000 1.155 490 A CA -0.519 51.279 52.037 -0.398 0.000 0.803 490 A CB 0.613 19.577 19.000 -0.061 0.000 1.208 490 A HN 0.793 nan 8.150 nan 0.000 0.477 491 F N 2.086 121.684 119.950 -0.587 0.000 2.427 491 F HA 0.607 5.136 4.527 0.004 0.000 0.346 491 F C -0.055 175.608 175.800 -0.229 0.000 1.120 491 F CA -0.283 57.481 58.000 -0.394 0.000 1.033 491 F CB 1.263 40.150 39.000 -0.189 0.000 1.126 491 F HN 0.486 nan 8.300 nan 0.000 0.462 492 K N 3.297 123.283 120.400 -0.689 0.000 2.292 492 K HA 0.275 4.598 4.320 0.005 0.000 0.257 492 K C 0.069 176.289 176.600 -0.634 0.000 0.940 492 K CA -0.552 55.449 56.287 -0.477 0.000 0.811 492 K CB 1.711 34.038 32.500 -0.289 0.000 1.120 492 K HN 0.659 nan 8.250 nan 0.000 0.428 493 T N -0.787 113.491 114.554 -0.461 0.000 3.332 493 T HA 0.154 4.507 4.350 0.005 0.000 0.246 493 T C 0.012 174.498 174.700 -0.356 0.000 0.943 493 T CA -0.334 61.435 62.100 -0.552 0.000 0.922 493 T CB -0.303 68.362 68.868 -0.338 0.000 1.086 493 T HN 0.491 nan 8.240 nan 0.000 0.590 494 E N 0.909 120.941 120.200 -0.281 0.000 2.413 494 E HA 0.356 4.709 4.350 0.005 0.000 0.277 494 E C -1.194 175.331 176.600 -0.125 0.000 0.958 494 E CA -0.866 55.438 56.400 -0.159 0.000 0.779 494 E CB 1.596 31.221 29.700 -0.124 0.000 1.278 494 E HN 0.350 nan 8.360 nan 0.000 0.456 495 E N 2.220 122.383 120.200 -0.061 0.000 2.344 495 E HA 0.113 4.466 4.350 0.005 0.000 0.270 495 E C -0.592 176.017 176.600 0.014 0.000 1.021 495 E CA -0.065 56.318 56.400 -0.029 0.000 0.887 495 E CB 0.171 29.865 29.700 -0.010 0.000 0.997 495 E HN 0.549 nan 8.360 nan 0.000 0.429 496 N N 1.461 120.183 118.700 0.036 0.000 2.725 496 N HA -0.209 4.534 4.740 0.005 0.000 0.251 496 N C -0.953 174.669 175.510 0.186 0.000 1.031 496 N CA 0.969 54.090 53.050 0.119 0.000 0.720 496 N CB -1.742 36.834 38.487 0.149 0.000 0.930 496 N HN 0.600 nan 8.380 nan 0.000 0.543 497 A N 0.247 123.112 122.820 0.074 0.000 2.540 497 A HA 0.448 4.771 4.320 0.005 0.000 0.239 497 A C 0.444 178.106 177.584 0.131 0.000 1.061 497 A CA 0.240 52.284 52.037 0.013 0.000 0.758 497 A CB -0.123 18.823 19.000 -0.091 0.000 0.991 497 A HN 0.486 nan 8.150 nan 0.000 0.502 498 F N 0.662 120.572 119.950 -0.067 0.000 2.692 498 F HA 0.825 5.355 4.527 0.004 0.000 0.320 498 F C -0.676 175.050 175.800 -0.123 0.000 1.123 498 F CA -1.412 56.539 58.000 -0.081 0.000 0.961 498 F CB 1.193 40.151 39.000 -0.071 0.000 1.383 498 F HN 0.672 nan 8.300 nan 0.000 0.483 499 I N -0.229 120.319 120.570 -0.035 0.000 3.108 499 I HA 0.640 4.813 4.170 0.005 0.000 0.312 499 I C -1.670 174.288 176.117 -0.264 0.000 1.095 499 I CA -0.882 60.278 61.300 -0.233 0.000 1.000 499 I CB 2.337 40.210 38.000 -0.213 0.000 1.229 499 I HN 0.703 nan 8.210 nan 0.000 0.454 500 N N 1.560 119.884 118.700 -0.628 0.000 2.258 500 N HA 0.442 5.185 4.740 0.005 0.000 0.299 500 N C -1.086 174.175 175.510 -0.415 0.000 1.047 500 N CA -0.142 52.508 53.050 -0.666 0.000 0.814 500 N CB 2.423 40.013 38.487 -1.495 0.000 1.413 500 N HN 0.900 nan 8.380 nan 0.000 0.478 501 T N 0.083 114.576 114.554 -0.101 0.000 2.927 501 T HA 0.417 4.770 4.350 0.005 0.000 0.281 501 T C 0.881 175.695 174.700 0.191 0.000 0.998 501 T CA -0.568 61.585 62.100 0.089 0.000 1.019 501 T CB 1.214 70.149 68.868 0.111 0.000 1.061 501 T HN 0.207 nan 8.240 nan 0.000 0.518 502 L N 0.239 121.599 121.223 0.228 0.000 2.672 502 L HA 0.539 4.882 4.340 0.005 0.000 0.236 502 L C 0.948 177.936 176.870 0.197 0.000 1.092 502 L CA 0.177 55.185 54.840 0.279 0.000 0.887 502 L CB -0.474 41.714 42.059 0.215 0.000 1.168 502 L HN 1.001 nan 8.230 nan 0.000 0.502 503 A N -1.191 121.716 122.820 0.146 0.000 2.374 503 A HA 0.770 5.093 4.320 0.005 0.000 0.305 503 A C 0.102 177.741 177.584 0.092 0.000 1.053 503 A CA 0.100 52.197 52.037 0.099 0.000 0.726 503 A CB 1.474 20.525 19.000 0.085 0.000 1.229 503 A HN 0.351 nan 8.150 nan 0.000 0.431 504 G N 0.636 109.474 108.800 0.064 0.000 2.381 504 G HA2 0.004 3.967 3.960 0.005 0.000 0.672 504 G HA3 0.004 3.967 3.960 0.005 0.000 0.672 504 G C 0.302 175.232 174.900 0.049 0.000 1.324 504 G CA -0.191 44.945 45.100 0.061 0.000 0.975 504 G HN 0.833 nan 8.290 nan 0.000 0.593 505 R N -1.102 119.430 120.500 0.054 0.000 2.276 505 R HA -0.062 4.281 4.340 0.005 0.000 0.243 505 R C 1.852 178.178 176.300 0.044 0.000 1.161 505 R CA 1.866 58.000 56.100 0.057 0.000 1.007 505 R CB -0.121 30.211 30.300 0.053 0.000 0.867 505 R HN 0.416 nan 8.270 nan 0.000 0.472 506 T N -0.272 114.307 114.554 0.042 0.000 3.145 506 T HA 0.069 4.421 4.350 0.005 0.000 0.281 506 T C -0.157 174.573 174.700 0.050 0.000 1.003 506 T CA -0.142 61.979 62.100 0.036 0.000 0.901 506 T CB 0.423 69.308 68.868 0.028 0.000 1.112 506 T HN 0.260 nan 8.240 nan 0.000 0.535 507 S N 0.360 116.097 115.700 0.061 0.000 2.603 507 S HA 0.322 4.795 4.470 0.005 0.000 0.268 507 S C 1.160 175.844 174.600 0.140 0.000 1.317 507 S CA -0.778 57.492 58.200 0.117 0.000 1.012 507 S CB 0.393 63.664 63.200 0.118 0.000 0.926 507 S HN 0.326 nan 8.310 nan 0.000 0.539 508 F N 2.073 122.076 119.950 0.088 0.000 2.120 508 F HA -0.147 4.383 4.527 0.005 0.000 0.300 508 F C 1.562 177.424 175.800 0.103 0.000 1.095 508 F CA 1.607 59.690 58.000 0.140 0.000 1.249 508 F CB -0.530 38.640 39.000 0.283 0.000 0.995 508 F HN 0.566 nan 8.300 nan 0.000 0.480 509 L N 0.616 121.680 121.223 -0.265 0.000 2.042 509 L HA -0.214 4.129 4.340 0.005 0.000 0.210 509 L C 2.683 179.378 176.870 -0.293 0.000 1.076 509 L CA 1.575 56.200 54.840 -0.359 0.000 0.749 509 L CB -0.785 41.227 42.059 -0.078 0.000 0.893 509 L HN 0.134 nan 8.230 nan 0.000 0.432 510 R N 0.189 120.568 120.500 -0.202 0.000 2.193 510 R HA -0.077 4.266 4.340 0.005 0.000 0.229 510 R C 2.234 178.449 176.300 -0.142 0.000 1.110 510 R CA 1.120 57.104 56.100 -0.194 0.000 0.988 510 R CB -0.475 29.752 30.300 -0.123 0.000 0.871 510 R HN 0.358 nan 8.270 nan 0.000 0.458 511 A N 1.489 124.212 122.820 -0.161 0.000 2.067 511 A HA 0.070 4.393 4.320 0.005 0.000 0.217 511 A C 1.200 178.702 177.584 -0.136 0.000 1.156 511 A CA 0.397 52.365 52.037 -0.115 0.000 0.683 511 A CB -0.069 18.883 19.000 -0.082 0.000 0.808 511 A HN 0.073 nan 8.150 nan 0.000 0.455 512 L N 0.483 121.571 121.223 -0.224 0.000 2.375 512 L HA 0.309 4.652 4.340 0.005 0.000 0.271 512 L C -2.356 174.457 176.870 -0.094 0.000 1.107 512 L CA -2.151 52.589 54.840 -0.168 0.000 0.806 512 L CB 0.405 42.327 42.059 -0.229 0.000 1.146 512 L HN 0.010 nan 8.230 nan 0.000 0.447 513 P HA 0.064 nan 4.420 nan 0.000 0.272 513 P C -0.181 177.105 177.300 -0.022 0.000 1.240 513 P CA -0.335 62.749 63.100 -0.026 0.000 0.791 513 P CB 0.712 32.404 31.700 -0.014 0.000 0.978 514 D N 0.614 121.013 120.400 -0.002 0.000 2.097 514 D HA -0.146 4.497 4.640 0.005 0.000 0.195 514 D C 1.532 177.840 176.300 0.013 0.000 0.989 514 D CA 1.455 55.460 54.000 0.008 0.000 0.827 514 D CB -0.228 40.590 40.800 0.031 0.000 0.966 514 D HN 0.542 nan 8.370 nan 0.000 0.456 515 E N 0.458 120.663 120.200 0.009 0.000 2.204 515 E HA -0.125 4.228 4.350 0.005 0.000 0.195 515 E C 2.233 178.831 176.600 -0.003 0.000 0.990 515 E CA 0.578 56.982 56.400 0.007 0.000 0.821 515 E CB 0.037 29.739 29.700 0.004 0.000 0.750 515 E HN 0.201 nan 8.360 nan 0.000 0.477 516 V N 0.381 120.287 119.914 -0.013 0.000 2.453 516 V HA -0.164 3.959 4.120 0.005 0.000 0.247 516 V C 1.971 178.043 176.094 -0.037 0.000 1.048 516 V CA 1.075 63.356 62.300 -0.032 0.000 1.049 516 V CB -0.313 31.487 31.823 -0.038 0.000 0.672 516 V HN 0.194 nan 8.190 nan 0.000 0.457 517 L N 0.708 121.938 121.223 0.012 0.000 2.012 517 L HA -0.095 4.248 4.340 0.005 0.000 0.210 517 L C 3.051 180.001 176.870 0.133 0.000 1.073 517 L CA 1.899 56.815 54.840 0.127 0.000 0.748 517 L CB -1.201 40.941 42.059 0.138 0.000 0.891 517 L HN 0.470 nan 8.230 nan 0.000 0.431 518 A N 0.863 123.725 122.820 0.070 0.000 1.851 518 A HA -0.274 4.048 4.320 0.005 0.000 0.216 518 A C 2.004 179.609 177.584 0.035 0.000 1.195 518 A CA 2.493 54.568 52.037 0.062 0.000 0.622 518 A CB -0.978 18.044 19.000 0.037 0.000 0.831 518 A HN 0.492 nan 8.150 nan 0.000 0.444 519 N N 0.153 118.851 118.700 -0.004 0.000 2.104 519 N HA -0.073 4.670 4.740 0.005 0.000 0.190 519 N C 1.847 177.307 175.510 -0.082 0.000 1.024 519 N CA 1.594 54.625 53.050 -0.032 0.000 0.853 519 N CB -0.318 38.148 38.487 -0.035 0.000 1.008 519 N HN 0.515 nan 8.380 nan 0.000 0.424 520 A N -0.165 122.552 122.820 -0.171 0.000 1.902 520 A HA -0.113 4.210 4.320 0.005 0.000 0.217 520 A C 1.079 178.407 177.584 -0.427 0.000 1.181 520 A CA 1.297 53.105 52.037 -0.382 0.000 0.623 520 A CB -0.510 18.105 19.000 -0.641 0.000 0.818 520 A HN 0.409 nan 8.150 nan 0.000 0.443 521 Y N -1.146 119.164 120.300 0.017 0.000 2.481 521 Y HA 0.283 4.836 4.550 0.005 0.000 0.247 521 Y C 0.260 176.165 175.900 0.008 0.000 1.151 521 Y CA -0.089 58.020 58.100 0.014 0.000 1.238 521 Y CB -0.121 38.351 38.460 0.020 0.000 1.179 521 Y HN 0.437 nan 8.280 nan 0.000 0.524 522 Q N 0.862 120.721 119.800 0.099 0.000 2.454 522 Q HA -0.195 4.147 4.340 0.005 0.000 0.341 522 Q C -0.598 175.446 176.000 0.074 0.000 1.437 522 Q CA 0.838 56.679 55.803 0.062 0.000 0.935 522 Q CB -2.227 26.538 28.738 0.045 0.000 1.164 522 Q HN 0.676 nan 8.270 nan 0.000 0.373 523 I N -3.655 116.964 120.570 0.082 0.000 3.174 523 I HA 0.719 4.891 4.170 0.005 0.000 0.313 523 I C 0.479 176.626 176.117 0.051 0.000 1.155 523 I CA -1.169 60.171 61.300 0.067 0.000 0.977 523 I CB 1.887 39.935 38.000 0.080 0.000 1.248 523 I HN 0.095 nan 8.210 nan 0.000 0.453 524 S N 1.257 116.981 115.700 0.039 0.000 2.600 524 S HA 0.357 4.830 4.470 0.005 0.000 0.265 524 S C 0.857 175.479 174.600 0.037 0.000 1.325 524 S CA -0.433 57.787 58.200 0.032 0.000 1.002 524 S CB 1.278 64.494 63.200 0.026 0.000 0.921 524 S HN 0.748 nan 8.310 nan 0.000 0.554 525 R N 0.686 121.205 120.500 0.033 0.000 2.105 525 R HA -0.067 4.276 4.340 0.005 0.000 0.239 525 R C 2.276 178.600 176.300 0.041 0.000 1.135 525 R CA 1.662 57.784 56.100 0.036 0.000 0.967 525 R CB -0.395 29.924 30.300 0.033 0.000 0.861 525 R HN 0.691 nan 8.270 nan 0.000 0.442 526 E N 0.432 120.654 120.200 0.037 0.000 2.077 526 E HA -0.206 4.147 4.350 0.005 0.000 0.193 526 E C 1.994 178.617 176.600 0.037 0.000 0.989 526 E CA 1.295 57.719 56.400 0.040 0.000 0.800 526 E CB -0.106 29.613 29.700 0.033 0.000 0.746 526 E HN 0.501 nan 8.360 nan 0.000 0.452 527 Q N 0.221 120.038 119.800 0.029 0.000 2.135 527 Q HA -0.108 4.235 4.340 0.005 0.000 0.204 527 Q C 2.131 178.139 176.000 0.013 0.000 0.981 527 Q CA 1.453 57.268 55.803 0.019 0.000 0.856 527 Q CB -0.207 28.541 28.738 0.017 0.000 0.902 527 Q HN 0.222 nan 8.270 nan 0.000 0.425 528 A N 1.416 124.251 122.820 0.024 0.000 1.902 528 A HA -0.185 4.138 4.320 0.005 0.000 0.217 528 A C 1.974 179.546 177.584 -0.020 0.000 1.181 528 A CA 1.246 53.291 52.037 0.014 0.000 0.623 528 A CB -0.345 18.675 19.000 0.035 0.000 0.818 528 A HN 0.207 nan 8.150 nan 0.000 0.443 529 R N -0.518 119.999 120.500 0.028 0.000 2.189 529 R HA -0.079 4.264 4.340 0.005 0.000 0.218 529 R C 2.238 178.591 176.300 0.089 0.000 1.074 529 R CA 1.218 57.369 56.100 0.085 0.000 0.991 529 R CB -0.206 30.216 30.300 0.203 0.000 0.883 529 R HN 0.702 nan 8.270 nan 0.000 0.457 530 Q N 0.447 120.274 119.800 0.045 0.000 2.096 530 Q HA -0.034 4.309 4.340 0.005 0.000 0.197 530 Q C 2.195 178.185 176.000 -0.017 0.000 0.964 530 Q CA 0.850 56.675 55.803 0.038 0.000 0.838 530 Q CB 0.008 28.761 28.738 0.024 0.000 0.906 530 Q HN 0.327 nan 8.270 nan 0.000 0.444 531 L N 0.844 122.032 121.223 -0.057 0.000 2.079 531 L HA -0.237 4.105 4.340 0.005 0.000 0.210 531 L C 2.277 179.057 176.870 -0.150 0.000 1.081 531 L CA 1.376 56.160 54.840 -0.093 0.000 0.752 531 L CB -0.234 41.759 42.059 -0.110 0.000 0.896 531 L HN 0.205 nan 8.230 nan 0.000 0.433 532 K N -0.951 119.281 120.400 -0.280 0.000 1.991 532 K HA -0.123 4.200 4.320 0.005 0.000 0.207 532 K C 1.683 178.007 176.600 -0.459 0.000 1.045 532 K CA 1.364 57.318 56.287 -0.556 0.000 0.937 532 K CB -0.079 31.738 32.500 -1.138 0.000 0.720 532 K HN 0.180 nan 8.250 nan 0.000 0.438 533 Y N 0.347 120.649 120.300 0.004 0.000 2.449 533 Y HA 0.138 4.690 4.550 0.005 0.000 0.254 533 Y C 1.312 177.215 175.900 0.006 0.000 1.140 533 Y CA -0.171 57.931 58.100 0.005 0.000 1.272 533 Y CB -0.014 38.447 38.460 0.003 0.000 1.114 533 Y HN 0.035 nan 8.280 nan 0.000 0.525 534 N N 0.646 119.412 118.700 0.109 0.000 2.459 534 N HA -0.067 4.676 4.740 0.005 0.000 0.181 534 N C 0.607 176.154 175.510 0.061 0.000 1.046 534 N CA 0.532 53.629 53.050 0.078 0.000 0.904 534 N CB -0.001 38.514 38.487 0.046 0.000 0.964 534 N HN 0.000 nan 8.380 nan 0.000 0.444 535 R N 1.274 121.809 120.500 0.058 0.000 2.239 535 R HA 0.216 4.559 4.340 0.005 0.000 0.332 535 R C -0.187 176.151 176.300 0.063 0.000 0.988 535 R CA -0.015 56.117 56.100 0.052 0.000 0.859 535 R CB 0.200 30.527 30.300 0.045 0.000 1.148 535 R HN 0.101 nan 8.270 nan 0.000 0.482 536 Q N 1.660 121.493 119.800 0.056 0.000 2.246 536 Q HA 0.190 4.533 4.340 0.005 0.000 0.202 536 Q C -0.470 175.553 176.000 0.038 0.000 0.883 536 Q CA 0.195 56.032 55.803 0.056 0.000 0.952 536 Q CB 0.766 29.530 28.738 0.044 0.000 1.078 536 Q HN 0.558 nan 8.270 nan 0.000 0.493 537 E N -0.084 120.137 120.200 0.035 0.000 2.264 537 E HA 0.189 4.542 4.350 0.005 0.000 0.260 537 E C 0.550 177.169 176.600 0.033 0.000 0.961 537 E CA -0.031 56.382 56.400 0.021 0.000 0.834 537 E CB 1.399 31.106 29.700 0.011 0.000 1.230 537 E HN 0.114 nan 8.360 nan 0.000 0.412 538 T N -1.913 112.654 114.554 0.023 0.000 3.031 538 T HA 0.145 4.497 4.350 0.005 0.000 0.236 538 T C 1.506 176.240 174.700 0.057 0.000 1.005 538 T CA 0.472 62.592 62.100 0.034 0.000 1.230 538 T CB -0.039 68.840 68.868 0.018 0.000 0.913 538 T HN 0.402 nan 8.240 nan 0.000 0.419 539 I N 0.623 121.221 120.570 0.047 0.000 4.033 539 I HA 0.439 4.612 4.170 0.005 0.000 0.296 539 I C 1.032 177.224 176.117 0.126 0.000 1.210 539 I CA -0.276 61.080 61.300 0.094 0.000 1.341 539 I CB 0.378 38.409 38.000 0.052 0.000 1.369 539 I HN 0.282 nan 8.210 nan 0.000 0.453 540 A N 3.193 126.030 122.820 0.028 0.000 2.279 540 A HA 0.660 4.983 4.320 0.005 0.000 0.306 540 A C -0.480 177.170 177.584 0.110 0.000 1.300 540 A CA -0.129 51.957 52.037 0.083 0.000 0.925 540 A CB -0.167 18.665 19.000 -0.281 0.000 1.152 540 A HN 0.235 nan 8.150 nan 0.000 0.544 541 L N 2.838 124.196 121.223 0.224 0.000 2.317 541 L HA 0.459 4.802 4.340 0.005 0.000 0.281 541 L C 0.595 177.538 176.870 0.122 0.000 1.024 541 L CA -0.601 54.318 54.840 0.133 0.000 0.810 541 L CB 1.978 44.114 42.059 0.129 0.000 1.240 541 L HN 0.771 nan 8.230 nan 0.000 0.427 542 S N 0.665 116.407 115.700 0.070 0.000 2.513 542 S HA 0.354 4.827 4.470 0.005 0.000 0.276 542 S C 0.307 174.948 174.600 0.069 0.000 1.254 542 S CA -0.838 57.403 58.200 0.069 0.000 1.053 542 S CB 1.392 64.613 63.200 0.035 0.000 0.958 542 S HN 0.724 nan 8.310 nan 0.000 0.491 543 S N 0.000 115.748 115.700 0.080 0.000 2.498 543 S HA 0.000 4.473 4.470 0.005 0.000 0.327 543 S CA 0.000 58.237 58.200 0.061 0.000 1.107 543 S CB 0.000 63.239 63.200 0.064 0.000 0.593 543 S HN 0.000 nan 8.310 nan 0.000 0.517