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 1az3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDEXXXXDVC GIISAEGKIY PLGSDXKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXXKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GXXXXXNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYEX XXXXXXXKYN NISEYRNWIY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.468 174.600 -0.220 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 3 L N 0.889 121.851 121.223 -0.436 0.000 2.064 3 L HA -0.204 4.135 4.340 -0.000 0.000 0.216 3 L C 2.676 179.338 176.870 -0.347 0.000 1.077 3 L CA 2.479 56.939 54.840 -0.632 0.000 0.766 3 L CB -0.396 41.414 42.059 -0.415 0.000 0.890 3 L HN 0.956 nan 8.230 nan 0.000 0.435 4 R N -0.375 119.948 120.500 -0.294 0.000 2.055 4 R HA -0.147 4.193 4.340 -0.000 0.000 0.228 4 R C 2.558 178.632 176.300 -0.377 0.000 1.143 4 R CA 1.823 57.633 56.100 -0.482 0.000 0.945 4 R CB -0.246 29.678 30.300 -0.626 0.000 0.841 4 R HN 0.585 nan 8.270 nan 0.000 0.429 5 S N 0.379 115.925 115.700 -0.258 0.000 2.359 5 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 5 S C 1.615 176.110 174.600 -0.175 0.000 1.035 5 S CA 1.690 59.769 58.200 -0.201 0.000 1.018 5 S CB -0.638 62.490 63.200 -0.120 0.000 0.876 5 S HN 0.396 nan 8.310 nan 0.000 0.448 6 D N 1.155 121.480 120.400 -0.125 0.000 2.133 6 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 6 D C 1.839 178.077 176.300 -0.104 0.000 0.997 6 D CA 1.079 55.047 54.000 -0.053 0.000 0.840 6 D CB -0.305 40.529 40.800 0.058 0.000 0.947 6 D HN 0.303 nan 8.370 nan 0.000 0.452 7 L N -0.042 121.075 121.223 -0.177 0.000 2.056 7 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 7 L C 1.986 178.708 176.870 -0.247 0.000 1.078 7 L CA 1.255 55.980 54.840 -0.192 0.000 0.749 7 L CB -0.501 41.422 42.059 -0.226 0.000 0.901 7 L HN 0.148 nan 8.230 nan 0.000 0.433 8 I N -0.499 119.860 120.570 -0.352 0.000 2.315 8 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 8 I C 2.168 177.920 176.117 -0.607 0.000 1.117 8 I CA 1.399 62.390 61.300 -0.515 0.000 1.404 8 I CB -0.444 37.185 38.000 -0.619 0.000 1.071 8 I HN 0.357 nan 8.210 nan 0.000 0.419 9 N N 0.857 119.322 118.700 -0.392 0.000 2.188 9 N HA -0.125 4.614 4.740 -0.000 0.000 0.184 9 N C 1.912 177.390 175.510 -0.053 0.000 1.018 9 N CA 1.404 54.339 53.050 -0.190 0.000 0.858 9 N CB -0.226 38.214 38.487 -0.077 0.000 0.989 9 N HN 0.490 nan 8.380 nan 0.000 0.426 10 A N 1.677 124.453 122.820 -0.072 0.000 1.902 10 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 10 A C 2.368 179.957 177.584 0.008 0.000 1.181 10 A CA 0.886 52.911 52.037 -0.020 0.000 0.623 10 A CB -0.681 18.301 19.000 -0.030 0.000 0.818 10 A HN 0.161 nan 8.150 nan 0.000 0.443 11 L N -1.798 119.407 121.223 -0.029 0.000 2.027 11 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 11 L C 2.488 179.462 176.870 0.174 0.000 1.074 11 L CA 1.109 55.976 54.840 0.044 0.000 0.745 11 L CB -0.583 41.456 42.059 -0.033 0.000 0.898 11 L HN 0.412 nan 8.230 nan 0.000 0.433 12 Y N -0.183 120.124 120.300 0.013 0.000 2.298 12 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 12 Y C 1.337 177.258 175.900 0.035 0.000 1.164 12 Y CA 0.375 58.491 58.100 0.026 0.000 1.229 12 Y CB -0.783 37.686 38.460 0.015 0.000 0.977 12 Y HN 0.197 nan 8.280 nan 0.000 0.538 13 D N 0.338 120.854 120.400 0.193 0.000 2.177 13 D HA 0.437 5.076 4.640 -0.000 0.000 0.247 13 D C 0.275 176.637 176.300 0.104 0.000 1.063 13 D CA 1.198 55.267 54.000 0.115 0.000 0.867 13 D CB 1.182 42.031 40.800 0.082 0.000 1.168 13 D HN 0.331 nan 8.370 nan 0.000 0.445 20 V N 0.922 120.962 119.914 0.210 0.000 2.726 20 V HA 0.264 4.384 4.120 -0.000 0.000 0.304 20 V C 1.412 177.458 176.094 -0.080 0.000 1.115 20 V CA 1.495 63.823 62.300 0.047 0.000 1.264 20 V CB 0.409 32.007 31.823 -0.375 0.000 0.867 20 V HN 1.586 nan 8.190 nan 0.000 0.498 21 C N 4.205 123.466 119.300 -0.065 0.000 3.657 21 C HA 0.867 5.327 4.460 -0.000 0.000 0.291 21 C C 0.714 175.628 174.990 -0.126 0.000 1.572 21 C CA 0.007 58.954 59.018 -0.119 0.000 1.818 21 C CB -1.182 26.503 27.740 -0.092 0.000 2.903 21 C HN 1.604 nan 8.230 nan 0.000 0.632 22 G N 0.509 109.256 108.800 -0.088 0.000 2.488 22 G HA2 0.555 4.515 3.960 -0.000 0.000 0.301 22 G HA3 0.555 4.515 3.960 -0.000 0.000 0.301 22 G C -2.072 172.828 174.900 0.000 0.000 1.339 22 G CA -0.396 44.679 45.100 -0.041 0.000 0.803 22 G HN 0.056 nan 8.290 nan 0.000 0.482 23 I N 0.926 121.540 120.570 0.074 0.000 2.436 23 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 23 I C -0.377 175.839 176.117 0.166 0.000 1.010 23 I CA -0.780 60.574 61.300 0.090 0.000 1.098 23 I CB 1.288 39.331 38.000 0.072 0.000 1.266 23 I HN 0.499 nan 8.210 nan 0.000 0.434 24 I N 4.890 125.527 120.570 0.113 0.000 2.392 24 I HA 0.368 4.538 4.170 -0.000 0.000 0.295 24 I C 0.237 176.429 176.117 0.124 0.000 0.985 24 I CA 0.185 61.553 61.300 0.113 0.000 1.221 24 I CB 1.293 39.331 38.000 0.062 0.000 1.366 24 I HN 0.551 nan 8.210 nan 0.000 0.467 25 S N 4.784 120.573 115.700 0.149 0.000 2.722 25 S HA 0.469 4.939 4.470 -0.000 0.000 0.292 25 S C 1.016 175.662 174.600 0.077 0.000 1.135 25 S CA -0.176 58.106 58.200 0.137 0.000 1.003 25 S CB 1.738 65.076 63.200 0.231 0.000 1.067 25 S HN 0.785 nan 8.310 nan 0.000 0.546 26 A N 1.033 123.889 122.820 0.060 0.000 1.940 26 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 26 A C 1.475 179.079 177.584 0.033 0.000 1.176 26 A CA 1.323 53.383 52.037 0.039 0.000 0.631 26 A CB -0.415 18.603 19.000 0.030 0.000 0.814 26 A HN 0.709 nan 8.150 nan 0.000 0.446 27 E N -0.920 119.303 120.200 0.039 0.000 2.416 27 E HA 0.202 4.552 4.350 -0.000 0.000 0.189 27 E C 1.350 177.958 176.600 0.013 0.000 1.091 27 E CA 0.640 57.055 56.400 0.024 0.000 0.889 27 E CB -0.488 29.228 29.700 0.025 0.000 1.015 27 E HN 0.778 nan 8.360 nan 0.000 0.479 28 G N 0.418 109.229 108.800 0.018 0.000 2.284 28 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.247 28 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.247 28 G C 0.789 175.682 174.900 -0.011 0.000 1.012 28 G CA 0.562 45.666 45.100 0.007 0.000 0.618 28 G HN 0.601 nan 8.290 nan 0.000 0.521 29 K N 0.525 120.903 120.400 -0.037 0.000 2.436 29 K HA 0.663 4.983 4.320 -0.000 0.000 0.275 29 K C 0.241 176.747 176.600 -0.156 0.000 0.999 29 K CA 0.728 56.932 56.287 -0.139 0.000 0.980 29 K CB 0.236 32.596 32.500 -0.233 0.000 0.919 29 K HN 0.805 nan 8.250 nan 0.000 0.484 30 I N 2.061 122.517 120.570 -0.190 0.000 2.406 30 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 30 I C -1.071 174.979 176.117 -0.112 0.000 0.999 30 I CA -1.112 60.148 61.300 -0.066 0.000 1.124 30 I CB 1.509 39.523 38.000 0.023 0.000 1.289 30 I HN 0.648 nan 8.210 nan 0.000 0.441 31 Y N 6.673 127.019 120.300 0.076 0.000 2.335 31 Y HA 0.426 4.976 4.550 -0.000 0.000 0.338 31 Y C -2.236 173.679 175.900 0.025 0.000 0.977 31 Y CA -2.908 55.238 58.100 0.075 0.000 1.114 31 Y CB 1.152 39.628 38.460 0.027 0.000 1.182 31 Y HN 0.345 nan 8.280 nan 0.000 0.463 32 P HA 0.157 nan 4.420 nan 0.000 0.275 32 P C -0.002 177.297 177.300 -0.001 0.000 1.228 32 P CA -0.155 62.962 63.100 0.028 0.000 0.786 32 P CB 1.727 33.453 31.700 0.043 0.000 0.927 33 L N 1.646 122.814 121.223 -0.093 0.000 2.056 33 L HA 0.264 4.604 4.340 -0.000 0.000 0.202 33 L C 1.585 178.375 176.870 -0.133 0.000 1.086 33 L CA 1.278 56.038 54.840 -0.134 0.000 0.758 33 L CB -1.373 40.546 42.059 -0.234 0.000 0.912 33 L HN 0.681 nan 8.230 nan 0.000 0.446 34 G N -0.189 108.506 108.800 -0.174 0.000 2.728 34 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.294 34 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.294 34 G C 0.442 175.234 174.900 -0.181 0.000 1.342 34 G CA -0.031 44.981 45.100 -0.147 0.000 0.866 34 G HN 0.416 nan 8.290 nan 0.000 0.534 35 S N -0.905 114.718 115.700 -0.127 0.000 2.503 35 S HA 0.473 4.943 4.470 -0.000 0.000 0.215 35 S C 1.370 175.936 174.600 -0.056 0.000 1.003 35 S CA 1.792 59.932 58.200 -0.100 0.000 0.910 35 S CB -0.809 62.365 63.200 -0.044 0.000 0.790 35 S HN 2.281 nan 8.310 nan 0.000 0.514 39 V N 0.600 120.495 119.914 -0.031 0.000 2.237 39 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 39 V C 2.074 178.082 176.094 -0.144 0.000 1.046 39 V CA 2.355 64.601 62.300 -0.089 0.000 1.007 39 V CB -0.211 31.543 31.823 -0.115 0.000 0.638 39 V HN 0.639 nan 8.190 nan 0.000 0.445 40 L N -0.208 120.924 121.223 -0.152 0.000 2.191 40 L HA -0.119 4.220 4.340 -0.000 0.000 0.212 40 L C 2.587 179.439 176.870 -0.031 0.000 1.103 40 L CA 1.601 56.301 54.840 -0.233 0.000 0.769 40 L CB -0.463 41.454 42.059 -0.236 0.000 0.908 40 L HN 0.354 nan 8.230 nan 0.000 0.438 41 S N -0.744 115.015 115.700 0.098 0.000 2.357 41 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 41 S C 2.089 176.755 174.600 0.110 0.000 1.031 41 S CA 1.756 60.074 58.200 0.197 0.000 0.982 41 S CB -0.321 62.990 63.200 0.184 0.000 0.853 41 S HN 0.626 nan 8.310 nan 0.000 0.458 42 T N 0.636 115.202 114.554 0.021 0.000 2.821 42 T HA 0.009 4.359 4.350 -0.000 0.000 0.267 42 T C 1.678 176.335 174.700 -0.071 0.000 1.046 42 T CA 0.762 62.861 62.100 -0.003 0.000 1.139 42 T CB -0.483 68.373 68.868 -0.021 0.000 0.871 42 T HN 0.136 nan 8.240 nan 0.000 0.454 43 I N 0.777 121.212 120.570 -0.225 0.000 2.226 43 I HA 0.037 4.207 4.170 -0.000 0.000 0.245 43 I C 1.936 177.710 176.117 -0.571 0.000 1.100 43 I CA 0.816 61.837 61.300 -0.465 0.000 1.374 43 I CB -0.690 36.878 38.000 -0.719 0.000 1.057 43 I HN 0.158 nan 8.210 nan 0.000 0.413 44 F N 0.598 120.371 119.950 -0.295 0.000 2.407 44 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 44 F C 2.376 178.096 175.800 -0.133 0.000 1.097 44 F CA 0.835 58.592 58.000 -0.404 0.000 1.422 44 F CB -0.608 38.038 39.000 -0.589 0.000 1.067 44 F HN 0.176 nan 8.300 nan 0.000 0.539 45 E N 0.097 120.397 120.200 0.168 0.000 2.112 45 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 45 E C 2.303 179.065 176.600 0.270 0.000 0.979 45 E CA 0.841 57.398 56.400 0.262 0.000 0.814 45 E CB -0.341 29.486 29.700 0.213 0.000 0.762 45 E HN 0.383 nan 8.360 nan 0.000 0.460 46 L N 0.222 121.560 121.223 0.193 0.000 2.017 46 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 46 L C 2.411 179.481 176.870 0.332 0.000 1.073 46 L CA 1.003 55.982 54.840 0.231 0.000 0.745 46 L CB -0.445 41.729 42.059 0.190 0.000 0.894 46 L HN 0.048 nan 8.230 nan 0.000 0.432 47 F N 0.191 120.152 119.950 0.018 0.000 2.269 47 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 47 F C 2.693 178.532 175.800 0.066 0.000 1.082 47 F CA 0.952 58.969 58.000 0.028 0.000 1.360 47 F CB -0.812 38.196 39.000 0.013 0.000 1.041 47 F HN -0.002 nan 8.300 nan 0.000 0.512 48 S N -0.744 115.130 115.700 0.290 0.000 2.395 48 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 48 S C 2.060 176.669 174.600 0.015 0.000 1.027 48 S CA 0.339 58.645 58.200 0.176 0.000 0.965 48 S CB -0.076 63.269 63.200 0.240 0.000 0.812 48 S HN 0.272 nan 8.310 nan 0.000 0.482 49 R N 1.217 121.777 120.500 0.099 0.000 2.136 49 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 49 R C -0.714 175.572 176.300 -0.024 0.000 1.131 49 R CA 2.142 58.277 56.100 0.058 0.000 0.937 49 R CB -1.771 28.647 30.300 0.197 0.000 0.863 49 R HN 0.336 nan 8.270 nan 0.000 0.435 50 P HA -0.194 nan 4.420 nan 0.000 0.213 50 P C 1.203 178.478 177.300 -0.042 0.000 1.170 50 P CA 1.244 64.329 63.100 -0.026 0.000 0.902 50 P CB -0.111 31.561 31.700 -0.048 0.000 0.789 51 I N -1.171 119.372 120.570 -0.044 0.000 2.194 51 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 51 I C 2.394 178.466 176.117 -0.075 0.000 1.093 51 I CA 1.515 62.789 61.300 -0.044 0.000 1.355 51 I CB -1.536 36.452 38.000 -0.021 0.000 1.046 51 I HN -0.025 nan 8.210 nan 0.000 0.413 52 I N 0.724 121.207 120.570 -0.145 0.000 2.179 52 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 52 I C 2.189 178.239 176.117 -0.112 0.000 1.088 52 I CA 1.572 62.750 61.300 -0.202 0.000 1.357 52 I CB -0.541 37.168 38.000 -0.485 0.000 1.051 52 I HN 0.334 nan 8.210 nan 0.000 0.409 53 N N 0.716 119.368 118.700 -0.080 0.000 2.104 53 N HA -0.246 4.494 4.740 -0.000 0.000 0.190 53 N C 2.172 177.681 175.510 -0.003 0.000 1.024 53 N CA 1.738 54.776 53.050 -0.020 0.000 0.853 53 N CB -0.298 38.189 38.487 0.000 0.000 1.008 53 N HN 0.357 nan 8.380 nan 0.000 0.424 54 K N 1.729 122.123 120.400 -0.010 0.000 2.032 54 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 54 K C 1.765 178.384 176.600 0.032 0.000 1.048 54 K CA 1.471 57.760 56.287 0.004 0.000 0.927 54 K CB -1.044 31.452 32.500 -0.007 0.000 0.712 54 K HN 0.154 nan 8.250 nan 0.000 0.441 55 I N 0.491 121.085 120.570 0.041 0.000 2.500 55 I HA 0.015 4.185 4.170 -0.000 0.000 0.252 55 I C 2.884 179.133 176.117 0.220 0.000 1.142 55 I CA 1.212 62.587 61.300 0.125 0.000 1.451 55 I CB -1.348 36.692 38.000 0.066 0.000 1.093 55 I HN 0.376 nan 8.210 nan 0.000 0.430 56 A N 1.543 124.424 122.820 0.101 0.000 1.851 56 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 56 A C 2.559 180.285 177.584 0.237 0.000 1.195 56 A CA 2.830 54.950 52.037 0.138 0.000 0.622 56 A CB -1.222 17.813 19.000 0.059 0.000 0.831 56 A HN 0.434 nan 8.150 nan 0.000 0.444 57 E N 0.280 120.555 120.200 0.124 0.000 2.065 57 E HA -0.325 4.025 4.350 -0.000 0.000 0.201 57 E C 2.076 178.715 176.600 0.065 0.000 1.016 57 E CA 2.316 58.762 56.400 0.076 0.000 0.818 57 E CB -0.876 28.845 29.700 0.034 0.000 0.749 57 E HN 0.772 nan 8.360 nan 0.000 0.453 58 K N -0.547 119.883 120.400 0.050 0.000 2.173 58 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 58 K C 1.662 178.164 176.600 -0.164 0.000 1.046 58 K CA 2.053 58.296 56.287 -0.074 0.000 0.929 58 K CB -0.304 32.114 32.500 -0.135 0.000 0.720 58 K HN 0.639 nan 8.250 nan 0.000 0.453 59 H N -1.863 117.269 119.070 0.103 0.000 2.586 59 H HA 0.249 4.805 4.556 -0.000 0.000 0.273 59 H C 0.795 176.160 175.328 0.063 0.000 0.997 59 H CA 0.530 56.661 56.048 0.139 0.000 1.177 59 H CB 1.260 31.191 29.762 0.282 0.000 1.471 59 H HN 0.496 nan 8.280 nan 0.000 0.538 60 G N -0.232 108.642 108.800 0.123 0.000 2.132 60 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.234 60 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.234 60 G C -0.476 174.363 174.900 -0.103 0.000 0.989 60 G CA -0.435 44.650 45.100 -0.025 0.000 0.676 60 G HN 0.346 nan 8.290 nan 0.000 0.522 61 Y N 0.073 120.355 120.300 -0.029 0.000 2.310 61 Y HA 0.611 5.160 4.550 -0.000 0.000 0.326 61 Y C 1.420 177.221 175.900 -0.166 0.000 1.151 61 Y CA -0.725 57.315 58.100 -0.100 0.000 1.195 61 Y CB 0.805 39.236 38.460 -0.047 0.000 1.210 61 Y HN 0.144 nan 8.280 nan 0.000 0.483 62 I N 3.693 124.155 120.570 -0.181 0.000 2.428 62 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 62 I C -0.748 175.293 176.117 -0.127 0.000 1.019 62 I CA -0.688 60.453 61.300 -0.265 0.000 1.351 62 I CB 0.826 38.461 38.000 -0.607 0.000 1.412 62 I HN 0.186 nan 8.210 nan 0.000 0.513 63 V N 6.100 126.013 119.914 -0.001 0.000 2.350 63 V HA 0.321 4.441 4.120 -0.000 0.000 0.285 63 V C -0.123 176.065 176.094 0.157 0.000 1.014 63 V CA -0.626 61.735 62.300 0.101 0.000 0.831 63 V CB 1.228 33.111 31.823 0.100 0.000 1.000 63 V HN 0.713 nan 8.190 nan 0.000 0.433 64 E N 3.238 123.572 120.200 0.225 0.000 2.207 64 E HA 0.603 4.952 4.350 -0.000 0.000 0.270 64 E C -0.793 175.898 176.600 0.152 0.000 0.927 64 E CA -0.693 55.828 56.400 0.201 0.000 0.799 64 E CB 2.564 32.426 29.700 0.269 0.000 1.172 64 E HN 0.670 nan 8.360 nan 0.000 0.404 65 E N 1.829 122.068 120.200 0.065 0.000 2.281 65 E HA 0.416 4.765 4.350 -0.000 0.000 0.262 65 E C -2.314 174.247 176.600 -0.065 0.000 0.933 65 E CA -1.954 54.410 56.400 -0.060 0.000 0.809 65 E CB 1.743 31.399 29.700 -0.073 0.000 1.242 65 E HN 0.306 nan 8.360 nan 0.000 0.418 66 P HA 0.191 nan 4.420 nan 0.000 0.290 66 P C -0.209 177.024 177.300 -0.112 0.000 1.275 66 P CA -0.179 62.862 63.100 -0.097 0.000 0.841 66 P CB 1.513 33.172 31.700 -0.069 0.000 1.042 67 K N 1.927 122.247 120.400 -0.134 0.000 2.005 67 K HA -0.059 4.260 4.320 -0.000 0.000 0.206 67 K C 1.522 178.011 176.600 -0.186 0.000 1.044 67 K CA 1.335 57.545 56.287 -0.130 0.000 0.942 67 K CB -1.398 31.035 32.500 -0.112 0.000 0.727 67 K HN 0.491 nan 8.250 nan 0.000 0.439 68 Q N 1.030 120.626 119.800 -0.339 0.000 3.254 68 Q HA 0.291 4.631 4.340 -0.000 0.000 0.315 68 Q C 1.700 177.474 176.000 -0.377 0.000 1.405 68 Q CA 0.701 56.243 55.803 -0.436 0.000 0.966 68 Q CB -0.465 27.865 28.738 -0.681 0.000 1.706 68 Q HN 0.592 nan 8.270 nan 0.000 0.525 69 Q N -0.143 119.555 119.800 -0.170 0.000 2.377 69 Q HA -0.483 3.857 4.340 -0.000 0.000 0.225 69 Q C 1.736 177.752 176.000 0.027 0.000 1.097 69 Q CA 2.829 58.593 55.803 -0.066 0.000 0.985 69 Q CB -2.471 26.244 28.738 -0.039 0.000 1.071 69 Q HN 0.874 nan 8.270 nan 0.000 0.505 70 N N 1.012 119.765 118.700 0.088 0.000 2.717 70 N HA -0.020 4.720 4.740 -0.000 0.000 0.197 70 N C 0.685 176.402 175.510 0.344 0.000 1.215 70 N CA 1.044 54.212 53.050 0.197 0.000 0.949 70 N CB -0.824 37.775 38.487 0.185 0.000 0.999 70 N HN 0.932 nan 8.380 nan 0.000 0.448 71 H N -2.110 116.994 119.070 0.057 0.000 2.472 71 H HA 0.302 4.858 4.556 -0.000 0.000 0.335 71 H C -0.987 174.397 175.328 0.094 0.000 1.136 71 H CA -0.827 55.274 56.048 0.088 0.000 1.264 71 H CB 1.028 30.811 29.762 0.035 0.000 1.486 71 H HN 0.414 nan 8.280 nan 0.000 0.517 72 Y N 4.269 124.606 120.300 0.061 0.000 2.299 72 Y HA 0.233 4.783 4.550 -0.000 0.000 0.326 72 Y C -2.569 173.255 175.900 -0.128 0.000 1.164 72 Y CA -2.142 55.916 58.100 -0.070 0.000 1.234 72 Y CB 1.117 39.409 38.460 -0.280 0.000 1.219 72 Y HN 0.435 nan 8.280 nan 0.000 0.497 73 P HA 0.226 nan 4.420 nan 0.000 0.290 73 P C -0.593 176.476 177.300 -0.385 0.000 1.307 73 P CA -0.336 62.211 63.100 -0.922 0.000 0.948 73 P CB 2.047 32.955 31.700 -1.320 0.000 1.312 74 D N -0.277 119.937 120.400 -0.311 0.000 2.133 74 D HA -0.104 4.536 4.640 -0.000 0.000 0.192 74 D C 0.092 175.915 176.300 -0.795 0.000 1.001 74 D CA 2.089 55.782 54.000 -0.510 0.000 0.844 74 D CB -0.363 40.208 40.800 -0.382 0.000 0.944 74 D HN 0.379 nan 8.370 nan 0.000 0.447 75 F N -1.074 118.840 119.950 -0.059 0.000 2.573 75 F HA 0.354 4.881 4.527 -0.000 0.000 0.316 75 F C -0.087 175.704 175.800 -0.015 0.000 1.148 75 F CA -0.889 57.103 58.000 -0.013 0.000 0.940 75 F CB 2.058 41.063 39.000 0.009 0.000 1.214 75 F HN -0.511 nan 8.300 nan 0.000 0.448 76 T N 4.996 119.695 114.554 0.241 0.000 2.779 76 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 76 T C -0.719 174.147 174.700 0.276 0.000 0.987 76 T CA -0.554 61.710 62.100 0.273 0.000 0.966 76 T CB 0.827 69.944 68.868 0.416 0.000 0.933 76 T HN 0.278 nan 8.240 nan 0.000 0.442 77 L N 5.082 126.411 121.223 0.177 0.000 2.362 77 L HA 0.661 5.001 4.340 -0.000 0.000 0.275 77 L C -1.027 176.030 176.870 0.312 0.000 0.998 77 L CA -0.945 53.977 54.840 0.137 0.000 0.820 77 L CB 1.535 43.512 42.059 -0.137 0.000 1.270 77 L HN 0.835 nan 8.230 nan 0.000 0.415 78 Y N 0.414 120.865 120.300 0.252 0.000 2.624 78 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 78 Y C -1.016 174.905 175.900 0.035 0.000 1.155 78 Y CA -1.413 56.793 58.100 0.177 0.000 1.046 78 Y CB 1.214 39.614 38.460 -0.100 0.000 1.316 78 Y HN 0.362 nan 8.280 nan 0.000 0.457 79 K N 2.611 122.957 120.400 -0.090 0.000 2.174 79 K HA 0.338 4.658 4.320 -0.000 0.000 0.275 79 K C -2.159 174.387 176.600 -0.089 0.000 1.015 79 K CA -1.859 54.235 56.287 -0.321 0.000 0.933 79 K CB 1.234 33.497 32.500 -0.395 0.000 1.025 79 K HN 0.424 nan 8.250 nan 0.000 0.463 80 P HA -0.148 nan 4.420 nan 0.000 0.221 80 P C 0.720 178.013 177.300 -0.012 0.000 1.150 80 P CA 0.966 64.055 63.100 -0.019 0.000 0.800 80 P CB 0.274 31.941 31.700 -0.056 0.000 0.787 81 S N -0.758 114.908 115.700 -0.057 0.000 2.387 81 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 81 S C 0.834 175.411 174.600 -0.038 0.000 1.035 81 S CA 1.206 59.377 58.200 -0.048 0.000 1.014 81 S CB -0.742 62.420 63.200 -0.063 0.000 0.836 81 S HN 0.168 nan 8.310 nan 0.000 0.466 82 E N 1.565 121.744 120.200 -0.035 0.000 2.593 82 E HA 0.241 4.591 4.350 -0.000 0.000 0.232 82 E C -2.346 174.237 176.600 -0.029 0.000 1.026 82 E CA -1.663 54.715 56.400 -0.037 0.000 0.772 82 E CB 1.648 31.325 29.700 -0.039 0.000 1.310 82 E HN 0.351 nan 8.360 nan 0.000 0.413 83 P HA -0.003 nan 4.420 nan 0.000 0.251 83 P C 0.829 177.892 177.300 -0.394 0.000 1.223 83 P CA 0.419 63.369 63.100 -0.249 0.000 0.796 83 P CB 0.062 31.592 31.700 -0.283 0.000 1.068 84 N N 0.920 119.473 118.700 -0.246 0.000 2.461 84 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 84 N C 1.185 176.559 175.510 -0.226 0.000 1.134 84 N CA 0.382 53.289 53.050 -0.238 0.000 0.878 84 N CB -0.679 37.723 38.487 -0.142 0.000 0.972 84 N HN 0.221 nan 8.380 nan 0.000 0.456 85 K N 1.110 121.390 120.400 -0.200 0.000 3.147 85 K HA 0.166 4.486 4.320 -0.000 0.000 0.214 85 K C -0.694 175.798 176.600 -0.181 0.000 1.221 85 K CA -0.267 55.931 56.287 -0.148 0.000 1.117 85 K CB 0.475 32.940 32.500 -0.059 0.000 1.278 85 K HN 0.358 nan 8.250 nan 0.000 0.479 86 K N 1.033 121.208 120.400 -0.375 0.000 2.258 86 K HA 0.288 4.608 4.320 -0.000 0.000 0.264 86 K C 0.070 176.499 176.600 -0.284 0.000 1.007 86 K CA -0.033 56.007 56.287 -0.413 0.000 0.941 86 K CB 0.966 32.901 32.500 -0.941 0.000 0.966 86 K HN 0.122 nan 8.250 nan 0.000 0.480 87 I N 1.479 121.924 120.570 -0.210 0.000 2.441 87 I HA 0.308 4.477 4.170 -0.000 0.000 0.295 87 I C -0.422 175.535 176.117 -0.267 0.000 0.994 87 I CA -0.702 60.342 61.300 -0.427 0.000 1.144 87 I CB 1.914 39.502 38.000 -0.688 0.000 1.314 87 I HN 0.593 nan 8.210 nan 0.000 0.445 88 A N 7.854 130.424 122.820 -0.417 0.000 2.287 88 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 88 A C -0.648 176.792 177.584 -0.241 0.000 1.220 88 A CA -0.437 51.404 52.037 -0.326 0.000 0.835 88 A CB 0.519 19.153 19.000 -0.609 0.000 1.180 88 A HN 0.660 nan 8.150 nan 0.000 0.500 89 I N 2.302 122.836 120.570 -0.060 0.000 2.410 89 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 89 I C -1.115 175.112 176.117 0.183 0.000 1.009 89 I CA -0.540 60.838 61.300 0.130 0.000 1.111 89 I CB 1.940 40.070 38.000 0.217 0.000 1.262 89 I HN 0.518 nan 8.210 nan 0.000 0.443 90 D N 6.423 126.920 120.400 0.161 0.000 2.256 90 D HA 0.503 5.143 4.640 -0.000 0.000 0.246 90 D C -0.559 175.843 176.300 0.171 0.000 1.042 90 D CA -0.276 53.823 54.000 0.166 0.000 0.841 90 D CB 1.979 42.918 40.800 0.231 0.000 1.223 90 D HN 0.195 nan 8.370 nan 0.000 0.470 91 I N 3.288 123.984 120.570 0.210 0.000 2.321 91 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 91 I C 0.092 176.315 176.117 0.176 0.000 0.998 91 I CA -0.711 60.715 61.300 0.209 0.000 1.227 91 I CB 0.888 39.104 38.000 0.360 0.000 1.368 91 I HN 0.038 nan 8.210 nan 0.000 0.466 92 K N 4.437 124.887 120.400 0.083 0.000 2.259 92 K HA 0.660 4.979 4.320 -0.000 0.000 0.249 92 K C -0.447 176.311 176.600 0.264 0.000 0.942 92 K CA -0.676 55.690 56.287 0.131 0.000 0.816 92 K CB 2.497 34.953 32.500 -0.074 0.000 1.155 92 K HN 0.456 nan 8.250 nan 0.000 0.428 93 T N 0.542 115.343 114.554 0.412 0.000 2.886 93 T HA 0.505 4.854 4.350 -0.000 0.000 0.292 93 T C -0.773 174.174 174.700 0.413 0.000 1.012 93 T CA -0.450 61.931 62.100 0.468 0.000 0.982 93 T CB 1.929 71.088 68.868 0.484 0.000 1.018 93 T HN 0.539 nan 8.240 nan 0.000 0.451 94 T N 1.747 116.457 114.554 0.260 0.000 2.843 94 T HA 0.695 5.045 4.350 -0.000 0.000 0.302 94 T C -1.563 172.946 174.700 -0.317 0.000 1.232 94 T CA -0.660 61.385 62.100 -0.093 0.000 1.009 94 T CB 0.933 69.454 68.868 -0.580 0.000 1.254 94 T HN 0.540 nan 8.240 nan 0.000 0.504 95 Y N -0.117 119.831 120.300 -0.586 0.000 2.732 95 Y HA 0.911 5.461 4.550 -0.000 0.000 0.327 95 Y C -0.028 175.586 175.900 -0.476 0.000 1.162 95 Y CA -0.967 56.510 58.100 -1.039 0.000 1.238 95 Y CB 1.093 38.879 38.460 -1.123 0.000 1.443 95 Y HN 0.643 nan 8.280 nan 0.000 0.584 96 T N 0.114 114.541 114.554 -0.212 0.000 3.225 96 T HA 0.248 4.597 4.350 -0.000 0.000 0.356 96 T C -0.689 174.090 174.700 0.132 0.000 1.460 96 T CA -0.728 61.286 62.100 -0.143 0.000 1.126 96 T CB 0.777 69.554 68.868 -0.152 0.000 1.321 96 T HN 0.782 nan 8.240 nan 0.000 0.478 97 N N 1.676 120.471 118.700 0.158 0.000 2.392 97 N HA 0.204 4.943 4.740 -0.000 0.000 0.177 97 N C 0.223 175.782 175.510 0.082 0.000 1.066 97 N CA 0.343 53.480 53.050 0.146 0.000 0.895 97 N CB 0.597 39.175 38.487 0.151 0.000 0.988 97 N HN 0.805 nan 8.380 nan 0.000 0.457 98 K N 0.946 121.378 120.400 0.054 0.000 2.513 98 K HA 0.388 4.708 4.320 -0.000 0.000 0.251 98 K C -0.722 175.888 176.600 0.016 0.000 0.939 98 K CA -0.754 55.554 56.287 0.035 0.000 0.793 98 K CB 1.759 34.279 32.500 0.034 0.000 1.241 98 K HN -0.054 nan 8.250 nan 0.000 0.431 99 E N 1.828 122.031 120.200 0.005 0.000 2.413 99 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 99 E C -0.024 176.565 176.600 -0.019 0.000 1.015 99 E CA 0.977 57.368 56.400 -0.015 0.000 0.916 99 E CB 0.139 29.827 29.700 -0.021 0.000 0.947 99 E HN 0.687 nan 8.360 nan 0.000 0.440 100 N N 1.830 120.513 118.700 -0.027 0.000 2.747 100 N HA -0.243 4.496 4.740 -0.000 0.000 0.249 100 N C -1.047 174.442 175.510 -0.036 0.000 1.107 100 N CA 1.070 54.079 53.050 -0.068 0.000 0.707 100 N CB -0.767 37.653 38.487 -0.112 0.000 1.054 100 N HN 0.539 nan 8.380 nan 0.000 0.555 101 E N 0.672 120.915 120.200 0.071 0.000 2.222 101 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 101 E C 0.016 176.743 176.600 0.210 0.000 0.884 101 E CA -0.421 56.064 56.400 0.141 0.000 0.764 101 E CB 0.900 30.643 29.700 0.072 0.000 1.169 101 E HN 0.263 nan 8.360 nan 0.000 0.413 102 K N 4.109 124.641 120.400 0.221 0.000 2.548 102 K HA 0.116 4.436 4.320 -0.000 0.000 0.277 102 K C 0.277 176.964 176.600 0.145 0.000 1.001 102 K CA 0.997 57.333 56.287 0.081 0.000 1.102 102 K CB -0.786 31.577 32.500 -0.228 0.000 0.848 102 K HN 0.492 nan 8.250 nan 0.000 0.487 103 I N -3.572 117.094 120.570 0.160 0.000 3.108 103 I HA 0.983 5.153 4.170 -0.000 0.000 0.312 103 I C -0.094 176.017 176.117 -0.011 0.000 1.095 103 I CA -1.112 60.163 61.300 -0.042 0.000 1.000 103 I CB 1.206 39.054 38.000 -0.255 0.000 1.229 103 I HN 0.828 nan 8.210 nan 0.000 0.454 104 K N 1.903 122.087 120.400 -0.361 0.000 2.556 104 K HA 0.805 5.125 4.320 -0.000 0.000 0.274 104 K C -2.120 174.150 176.600 -0.550 0.000 0.966 104 K CA -0.498 55.636 56.287 -0.255 0.000 0.865 104 K CB 1.787 34.177 32.500 -0.183 0.000 1.444 104 K HN 0.628 nan 8.250 nan 0.000 0.433 105 F N -0.655 119.295 119.950 0.000 0.000 2.664 105 F HA 0.791 5.318 4.527 -0.000 0.000 0.329 105 F C 0.857 176.677 175.800 0.033 0.000 1.090 105 F CA -0.821 57.182 58.000 0.005 0.000 0.978 105 F CB 2.728 41.741 39.000 0.023 0.000 1.378 105 F HN 0.534 nan 8.300 nan 0.000 0.495 106 T N 0.807 115.525 114.554 0.273 0.000 2.918 106 T HA 0.648 4.998 4.350 -0.000 0.000 0.286 106 T C -0.378 174.415 174.700 0.155 0.000 1.026 106 T CA -0.431 61.763 62.100 0.157 0.000 1.031 106 T CB 0.727 69.665 68.868 0.117 0.000 1.046 106 T HN 0.574 nan 8.240 nan 0.000 0.479 107 L N 3.355 124.628 121.223 0.083 0.000 3.267 107 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 107 L C 1.117 178.020 176.870 0.055 0.000 1.260 107 L CA -0.469 54.420 54.840 0.082 0.000 1.034 107 L CB -0.152 41.946 42.059 0.065 0.000 1.413 107 L HN 1.066 nan 8.230 nan 0.000 0.594 108 G N 0.178 109.002 108.800 0.040 0.000 2.760 108 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.246 108 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.246 108 G C 0.210 175.054 174.900 -0.093 0.000 1.359 108 G CA -0.618 44.491 45.100 0.016 0.000 0.861 108 G HN 0.408 nan 8.290 nan 0.000 0.541 109 G N -1.026 107.680 108.800 -0.157 0.000 2.391 109 G HA2 0.515 4.475 3.960 -0.000 0.000 0.234 109 G HA3 0.515 4.475 3.960 -0.000 0.000 0.234 109 G C 0.428 175.071 174.900 -0.429 0.000 1.284 109 G CA 1.056 45.965 45.100 -0.318 0.000 0.873 109 G HN 2.041 nan 8.290 nan 0.000 0.549 110 Y N -1.128 118.907 120.300 -0.442 0.000 2.626 110 Y HA 0.334 4.884 4.550 -0.000 0.000 0.248 110 Y C 1.524 177.239 175.900 -0.308 0.000 1.147 110 Y CA 0.254 58.112 58.100 -0.403 0.000 1.219 110 Y CB 0.174 38.458 38.460 -0.293 0.000 1.279 110 Y HN 0.489 nan 8.280 nan 0.000 0.541 111 T N -3.546 110.717 114.554 -0.486 0.000 2.975 111 T HA 0.231 4.581 4.350 -0.000 0.000 0.261 111 T C 1.113 175.601 174.700 -0.354 0.000 0.984 111 T CA 0.501 62.359 62.100 -0.403 0.000 0.911 111 T CB -0.303 68.292 68.868 -0.456 0.000 1.127 111 T HN 0.293 nan 8.240 nan 0.000 0.514 112 S N 2.619 118.030 115.700 -0.481 0.000 2.702 112 S HA 0.252 4.722 4.470 -0.000 0.000 0.166 112 S C 1.519 175.882 174.600 -0.394 0.000 1.143 112 S CA 0.225 58.185 58.200 -0.401 0.000 1.904 112 S CB -1.183 61.802 63.200 -0.359 0.000 0.492 112 S HN 0.361 nan 8.310 nan 0.000 0.431 113 F N 1.451 121.278 119.950 -0.205 0.000 2.115 113 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 113 F C 2.157 177.675 175.800 -0.469 0.000 1.092 113 F CA 0.899 58.762 58.000 -0.228 0.000 1.245 113 F CB -1.344 37.590 39.000 -0.109 0.000 0.995 113 F HN 0.182 nan 8.300 nan 0.000 0.481 114 I N 0.083 120.217 120.570 -0.728 0.000 2.530 114 I HA -0.230 3.940 4.170 -0.000 0.000 0.257 114 I C 2.348 178.242 176.117 -0.371 0.000 1.179 114 I CA 1.447 62.329 61.300 -0.697 0.000 1.440 114 I CB -0.322 37.306 38.000 -0.619 0.000 1.087 114 I HN 0.208 nan 8.210 nan 0.000 0.440 115 R N -0.872 119.461 120.500 -0.277 0.000 2.316 115 R HA 0.098 4.438 4.340 -0.000 0.000 0.201 115 R C 1.755 178.003 176.300 -0.086 0.000 0.888 115 R CA 0.270 56.282 56.100 -0.146 0.000 1.041 115 R CB 0.023 30.249 30.300 -0.124 0.000 1.115 115 R HN 0.301 nan 8.270 nan 0.000 0.559 116 N N 0.333 118.984 118.700 -0.081 0.000 2.197 116 N HA -0.059 4.681 4.740 -0.000 0.000 0.201 116 N C 0.232 175.769 175.510 0.045 0.000 1.148 116 N CA 0.355 53.396 53.050 -0.016 0.000 0.883 116 N CB 0.480 38.954 38.487 -0.023 0.000 1.012 116 N HN -0.011 nan 8.380 nan 0.000 0.507 117 N N -0.529 118.215 118.700 0.073 0.000 2.805 117 N HA -0.220 4.520 4.740 -0.000 0.000 0.216 117 N C 0.640 176.292 175.510 0.236 0.000 0.930 117 N CA 2.931 56.097 53.050 0.194 0.000 1.376 117 N CB -1.536 37.055 38.487 0.173 0.000 0.939 117 N HN 0.489 nan 8.380 nan 0.000 0.583 118 T N -5.326 109.323 114.554 0.159 0.000 2.954 118 T HA 0.433 4.782 4.350 -0.000 0.000 0.252 118 T C 0.805 175.567 174.700 0.104 0.000 0.983 118 T CA 0.642 62.828 62.100 0.144 0.000 0.941 118 T CB -0.057 68.874 68.868 0.106 0.000 1.141 118 T HN 0.567 nan 8.240 nan 0.000 0.500 119 K N 1.711 122.155 120.400 0.073 0.000 2.401 119 K HA 0.386 4.706 4.320 -0.000 0.000 0.278 119 K C 0.588 177.199 176.600 0.019 0.000 1.018 119 K CA 0.211 56.506 56.287 0.013 0.000 0.981 119 K CB -1.025 31.461 32.500 -0.023 0.000 0.933 119 K HN 0.418 nan 8.250 nan 0.000 0.477 120 N N -1.551 117.038 118.700 -0.186 0.000 2.678 120 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 120 N C -0.227 175.142 175.510 -0.235 0.000 1.136 120 N CA 1.308 54.105 53.050 -0.421 0.000 0.757 120 N CB -1.305 37.110 38.487 -0.119 0.000 1.135 120 N HN 0.825 nan 8.380 nan 0.000 0.565 121 I N -1.490 119.031 120.570 -0.082 0.000 2.646 121 I HA 0.324 4.494 4.170 -0.000 0.000 0.299 121 I C 1.262 177.419 176.117 0.067 0.000 1.036 121 I CA -0.970 60.341 61.300 0.019 0.000 1.074 121 I CB 1.399 39.395 38.000 -0.008 0.000 1.258 121 I HN -0.202 nan 8.210 nan 0.000 0.430 122 V N 5.604 125.567 119.914 0.082 0.000 2.216 122 V HA -0.176 3.944 4.120 -0.000 0.000 0.243 122 V C 0.242 176.276 176.094 -0.101 0.000 1.044 122 V CA 1.440 63.728 62.300 -0.020 0.000 0.995 122 V CB -0.765 30.986 31.823 -0.120 0.000 0.633 122 V HN 0.623 nan 8.190 nan 0.000 0.446 123 Y N -0.731 119.711 120.300 0.235 0.000 2.488 123 Y HA 0.488 5.038 4.550 -0.000 0.000 0.325 123 Y C -2.235 173.820 175.900 0.258 0.000 1.204 123 Y CA -3.029 55.155 58.100 0.141 0.000 1.229 123 Y CB 0.077 38.484 38.460 -0.089 0.000 1.274 123 Y HN 0.059 nan 8.280 nan 0.000 0.493 124 P HA -0.046 nan 4.420 nan 0.000 0.266 124 P C 0.449 178.001 177.300 0.421 0.000 1.195 124 P CA 0.319 63.609 63.100 0.317 0.000 0.768 124 P CB 0.364 32.189 31.700 0.208 0.000 0.838 125 F N 3.536 123.657 119.950 0.285 0.000 2.147 125 F HA -0.290 4.237 4.527 -0.000 0.000 0.301 125 F C 1.888 177.890 175.800 0.337 0.000 1.084 125 F CA 2.236 60.427 58.000 0.317 0.000 1.268 125 F CB -0.293 38.852 39.000 0.241 0.000 1.009 125 F HN 0.390 nan 8.300 nan 0.000 0.486 126 D N -0.585 119.977 120.400 0.270 0.000 2.178 126 D HA -0.228 4.412 4.640 -0.000 0.000 0.202 126 D C 1.653 177.974 176.300 0.035 0.000 0.974 126 D CA 1.103 55.188 54.000 0.141 0.000 0.841 126 D CB -1.001 39.881 40.800 0.136 0.000 0.953 126 D HN 0.448 nan 8.370 nan 0.000 0.478 127 Q N -0.718 119.084 119.800 0.003 0.000 2.500 127 Q HA -0.049 4.290 4.340 -0.000 0.000 0.213 127 Q C -0.230 175.555 176.000 -0.358 0.000 0.974 127 Q CA 0.478 56.159 55.803 -0.203 0.000 0.918 127 Q CB -0.078 28.465 28.738 -0.325 0.000 0.980 127 Q HN 0.430 nan 8.270 nan 0.000 0.505 128 Y N 0.017 120.169 120.300 -0.247 0.000 2.328 128 Y HA 0.146 4.695 4.550 -0.000 0.000 0.337 128 Y C 1.216 176.937 175.900 -0.298 0.000 1.008 128 Y CA -0.817 57.072 58.100 -0.352 0.000 1.129 128 Y CB 0.701 38.830 38.460 -0.552 0.000 1.185 128 Y HN -0.027 nan 8.280 nan 0.000 0.476 129 I N -0.327 120.164 120.570 -0.131 0.000 2.852 129 I HA 0.467 4.637 4.170 -0.000 0.000 0.264 129 I C 0.673 176.757 176.117 -0.056 0.000 1.179 129 I CA 0.304 61.561 61.300 -0.072 0.000 1.480 129 I CB 0.230 38.195 38.000 -0.058 0.000 1.111 129 I HN 0.441 nan 8.210 nan 0.000 0.441 130 A N 0.547 123.233 122.820 -0.224 0.000 2.539 130 A HA 0.675 4.995 4.320 -0.000 0.000 0.296 130 A C -1.247 176.044 177.584 -0.487 0.000 1.073 130 A CA -0.437 51.486 52.037 -0.189 0.000 0.700 130 A CB 0.997 19.860 19.000 -0.227 0.000 1.296 130 A HN 0.363 nan 8.150 nan 0.000 0.405 131 H N 1.402 120.438 119.070 -0.056 0.000 2.854 131 H HA 0.215 4.770 4.556 -0.000 0.000 0.275 131 H C -1.360 174.059 175.328 0.152 0.000 1.198 131 H CA -0.317 55.733 56.048 0.003 0.000 1.489 131 H CB 0.539 30.402 29.762 0.169 0.000 1.519 131 H HN 0.661 nan 8.280 nan 0.000 0.503 132 W N 3.141 124.494 121.300 0.088 0.000 2.316 132 W HA 0.303 4.963 4.660 -0.000 0.000 0.321 132 W C 0.121 176.650 176.519 0.017 0.000 1.203 132 W CA -0.782 56.579 57.345 0.027 0.000 1.214 132 W CB 0.648 30.085 29.460 -0.039 0.000 1.169 132 W HN 0.318 nan 8.180 nan 0.000 0.561 133 I N 4.453 125.137 120.570 0.190 0.000 2.406 133 I HA 0.333 4.502 4.170 -0.000 0.000 0.290 133 I C -0.149 175.828 176.117 -0.234 0.000 0.999 133 I CA -1.533 59.772 61.300 0.009 0.000 1.124 133 I CB 1.126 39.118 38.000 -0.013 0.000 1.289 133 I HN 0.196 nan 8.210 nan 0.000 0.441 134 I N 5.331 125.727 120.570 -0.289 0.000 2.312 134 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 134 I C 0.619 176.269 176.117 -0.778 0.000 1.008 134 I CA -0.332 60.652 61.300 -0.528 0.000 1.226 134 I CB 1.704 39.541 38.000 -0.272 0.000 1.371 134 I HN 0.625 nan 8.210 nan 0.000 0.468 135 G N 5.705 113.655 108.800 -1.417 0.000 2.416 135 G HA2 0.583 4.542 3.960 -0.000 0.000 0.324 135 G HA3 0.583 4.542 3.960 -0.000 0.000 0.324 135 G C -1.465 172.972 174.900 -0.772 0.000 1.194 135 G CA -0.277 44.133 45.100 -1.151 0.000 0.922 135 G HN 0.355 nan 8.290 nan 0.000 0.467 136 Y N 1.044 121.289 120.300 -0.092 0.000 2.341 136 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 136 Y C 0.078 176.011 175.900 0.054 0.000 1.014 136 Y CA -0.677 57.336 58.100 -0.145 0.000 1.111 136 Y CB 2.596 40.731 38.460 -0.542 0.000 1.194 136 Y HN 0.286 nan 8.280 nan 0.000 0.462 137 V N 5.213 125.197 119.914 0.117 0.000 2.380 137 V HA 0.266 4.385 4.120 -0.000 0.000 0.286 137 V C -1.042 175.057 176.094 0.008 0.000 1.015 137 V CA -1.048 61.269 62.300 0.029 0.000 0.834 137 V CB 0.154 31.985 31.823 0.012 0.000 1.009 137 V HN 0.625 nan 8.190 nan 0.000 0.428 138 Y N 1.759 122.091 120.300 0.054 0.000 2.457 138 Y HA 0.807 5.357 4.550 -0.000 0.000 0.333 138 Y C 0.203 176.192 175.900 0.147 0.000 1.119 138 Y CA -1.041 57.116 58.100 0.095 0.000 1.143 138 Y CB 1.266 39.968 38.460 0.404 0.000 1.230 138 Y HN 0.399 nan 8.280 nan 0.000 0.469 139 T N 4.648 119.359 114.554 0.262 0.000 2.733 139 T HA 0.309 4.659 4.350 -0.000 0.000 0.294 139 T C -0.063 174.854 174.700 0.361 0.000 0.956 139 T CA -0.630 61.584 62.100 0.190 0.000 0.987 139 T CB 0.002 68.929 68.868 0.098 0.000 0.920 139 T HN 0.581 nan 8.240 nan 0.000 0.470 140 R N 2.427 123.110 120.500 0.304 0.000 2.484 140 R HA 0.217 4.557 4.340 -0.000 0.000 0.293 140 R C 0.546 176.966 176.300 0.200 0.000 1.023 140 R CA -0.126 56.159 56.100 0.309 0.000 1.037 140 R CB 0.351 30.766 30.300 0.192 0.000 0.951 140 R HN 0.439 nan 8.270 nan 0.000 0.418 150 T N 0.333 114.600 114.554 -0.477 0.000 2.887 150 T HA 0.913 5.263 4.350 -0.000 0.000 0.292 150 T C -1.206 173.036 174.700 -0.763 0.000 1.087 150 T CA -0.529 61.270 62.100 -0.502 0.000 1.009 150 T CB 0.966 69.568 68.868 -0.443 0.000 1.203 150 T HN 0.598 nan 8.240 nan 0.000 0.518 151 Y N -1.080 119.106 120.300 -0.190 0.000 2.615 151 Y HA 0.619 5.169 4.550 -0.000 0.000 0.341 151 Y C 0.587 176.417 175.900 -0.116 0.000 1.089 151 Y CA -1.118 56.909 58.100 -0.122 0.000 1.049 151 Y CB 0.930 39.336 38.460 -0.090 0.000 1.296 151 Y HN 0.884 nan 8.280 nan 0.000 0.470 152 N N -0.059 118.701 118.700 0.100 0.000 2.518 152 N HA 0.458 5.198 4.740 -0.000 0.000 0.284 152 N C 0.468 176.002 175.510 0.040 0.000 1.230 152 N CA -0.362 52.709 53.050 0.035 0.000 0.941 152 N CB 0.798 39.295 38.487 0.017 0.000 1.219 152 N HN 0.755 nan 8.380 nan 0.000 0.560 153 I N -0.524 120.057 120.570 0.018 0.000 2.700 153 I HA -0.092 4.078 4.170 -0.000 0.000 0.261 153 I C 0.898 177.021 176.117 0.011 0.000 1.219 153 I CA 1.106 62.413 61.300 0.012 0.000 1.463 153 I CB -0.229 37.775 38.000 0.007 0.000 1.092 153 I HN 0.628 nan 8.210 nan 0.000 0.452 154 N N 0.639 119.349 118.700 0.017 0.000 2.398 154 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 154 N C 0.975 176.497 175.510 0.021 0.000 1.122 154 N CA 0.487 53.547 53.050 0.016 0.000 0.866 154 N CB 0.057 38.553 38.487 0.015 0.000 0.970 154 N HN 0.585 nan 8.380 nan 0.000 0.462 155 E N 0.275 120.495 120.200 0.032 0.000 2.481 155 E HA 0.162 4.512 4.350 -0.000 0.000 0.198 155 E C 1.520 178.093 176.600 -0.045 0.000 1.027 155 E CA -0.245 56.177 56.400 0.037 0.000 0.900 155 E CB 0.324 30.119 29.700 0.159 0.000 0.993 155 E HN 0.200 nan 8.360 nan 0.000 0.482 156 L N 1.287 122.480 121.223 -0.050 0.000 2.149 156 L HA -0.316 4.024 4.340 -0.000 0.000 0.223 156 L C 1.655 178.474 176.870 -0.085 0.000 1.089 156 L CA 1.454 56.248 54.840 -0.076 0.000 0.800 156 L CB -0.700 41.338 42.059 -0.034 0.000 0.897 156 L HN 0.217 nan 8.230 nan 0.000 0.443 157 N N -0.675 117.993 118.700 -0.053 0.000 2.446 157 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 157 N C 1.939 177.413 175.510 -0.060 0.000 1.054 157 N CA 1.164 54.188 53.050 -0.043 0.000 0.905 157 N CB -0.001 38.476 38.487 -0.016 0.000 0.973 157 N HN 0.505 nan 8.380 nan 0.000 0.448 158 E N 0.529 120.679 120.200 -0.082 0.000 2.250 158 E HA 0.133 4.482 4.350 -0.000 0.000 0.192 158 E C 0.736 177.211 176.600 -0.209 0.000 0.986 158 E CA 0.071 56.424 56.400 -0.078 0.000 0.849 158 E CB -0.508 29.198 29.700 0.010 0.000 0.797 158 E HN 0.318 nan 8.360 nan 0.000 0.482 159 I N 3.234 123.533 120.570 -0.452 0.000 2.680 159 I HA 0.060 4.230 4.170 -0.000 0.000 0.286 159 I C -2.061 173.861 176.117 -0.326 0.000 1.144 159 I CA -1.522 59.332 61.300 -0.743 0.000 1.370 159 I CB 0.678 38.212 38.000 -0.778 0.000 1.420 159 I HN 0.140 nan 8.210 nan 0.000 0.540 160 P HA 0.001 nan 4.420 nan 0.000 0.258 160 P C -0.758 176.479 177.300 -0.104 0.000 1.187 160 P CA -0.004 63.041 63.100 -0.092 0.000 0.767 160 P CB 0.368 32.051 31.700 -0.028 0.000 0.770 161 K N 6.098 126.447 120.400 -0.084 0.000 2.185 161 K HA 0.225 4.545 4.320 -0.000 0.000 0.271 161 K C -1.060 175.461 176.600 -0.132 0.000 1.013 161 K CA -1.694 54.521 56.287 -0.121 0.000 0.943 161 K CB -0.041 32.442 32.500 -0.028 0.000 0.998 161 K HN 0.324 nan 8.250 nan 0.000 0.468 162 P HA -0.045 nan 4.420 nan 0.000 0.245 162 P C -0.858 176.404 177.300 -0.064 0.000 1.212 162 P CA 0.667 63.631 63.100 -0.226 0.000 0.774 162 P CB 0.177 31.667 31.700 -0.350 0.000 0.999 163 Y N -1.277 119.029 120.300 0.010 0.000 2.615 163 Y HA 0.593 5.143 4.550 -0.000 0.000 0.341 163 Y C -0.230 175.723 175.900 0.088 0.000 1.089 163 Y CA -3.240 54.927 58.100 0.110 0.000 1.049 163 Y CB 0.476 39.057 38.460 0.201 0.000 1.296 163 Y HN -0.263 nan 8.280 nan 0.000 0.470 164 K N 1.136 121.716 120.400 0.300 0.000 3.205 164 K HA 0.724 5.044 4.320 -0.000 0.000 0.202 164 K C -0.184 176.430 176.600 0.023 0.000 1.160 164 K CA -0.161 56.209 56.287 0.139 0.000 0.995 164 K CB 0.537 33.099 32.500 0.105 0.000 1.041 164 K HN 1.329 nan 8.250 nan 0.000 0.507 165 G N -0.114 108.616 108.800 -0.117 0.000 2.321 165 G HA2 0.252 4.212 3.960 -0.000 0.000 0.339 165 G HA3 0.252 4.212 3.960 -0.000 0.000 0.339 165 G C -1.788 172.920 174.900 -0.320 0.000 1.518 165 G CA -0.889 44.100 45.100 -0.185 0.000 0.994 165 G HN 0.109 nan 8.290 nan 0.000 0.668 166 V N 0.966 120.723 119.914 -0.262 0.000 2.653 166 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 166 V C -0.073 175.944 176.094 -0.128 0.000 1.097 166 V CA -0.995 61.180 62.300 -0.209 0.000 0.908 166 V CB 1.693 33.373 31.823 -0.239 0.000 1.024 166 V HN 0.864 nan 8.190 nan 0.000 0.435 167 K N 2.249 122.554 120.400 -0.158 0.000 2.166 167 K HA 0.904 5.224 4.320 -0.000 0.000 0.245 167 K C -1.258 175.311 176.600 -0.052 0.000 0.967 167 K CA -0.880 55.270 56.287 -0.229 0.000 0.863 167 K CB 2.675 34.750 32.500 -0.707 0.000 1.107 167 K HN 0.421 nan 8.250 nan 0.000 0.436 168 V N 3.421 123.388 119.914 0.089 0.000 2.969 168 V HA 0.631 4.750 4.120 -0.000 0.000 0.304 168 V C -1.938 174.295 176.094 0.233 0.000 1.192 168 V CA -0.669 61.607 62.300 -0.039 0.000 0.962 168 V CB 1.359 32.980 31.823 -0.336 0.000 1.045 168 V HN 0.719 nan 8.190 nan 0.000 0.428 169 F N 4.771 124.724 119.950 0.006 0.000 2.620 169 F HA 0.893 5.420 4.527 -0.000 0.000 0.320 169 F C -1.457 174.238 175.800 -0.174 0.000 1.069 169 F CA -1.352 56.629 58.000 -0.031 0.000 0.953 169 F CB 1.953 40.884 39.000 -0.116 0.000 1.322 169 F HN 0.576 nan 8.300 nan 0.000 0.479 170 L N 2.431 123.558 121.223 -0.160 0.000 2.381 170 L HA 0.685 5.025 4.340 -0.000 0.000 0.274 170 L C -1.187 175.645 176.870 -0.062 0.000 0.988 170 L CA -0.276 54.399 54.840 -0.274 0.000 0.824 170 L CB 1.714 43.562 42.059 -0.353 0.000 1.263 170 L HN 0.954 nan 8.230 nan 0.000 0.410 171 Q N 2.315 122.127 119.800 0.020 0.000 2.648 171 Q HA 0.386 4.726 4.340 -0.000 0.000 0.300 171 Q C -1.906 174.135 176.000 0.069 0.000 0.954 171 Q CA -0.614 55.222 55.803 0.055 0.000 0.757 171 Q CB 2.086 30.948 28.738 0.207 0.000 1.482 171 Q HN 0.617 nan 8.270 nan 0.000 0.437 172 D N 1.607 122.004 120.400 -0.006 0.000 2.304 172 D HA 0.085 4.725 4.640 -0.000 0.000 0.250 172 D C 0.290 176.552 176.300 -0.064 0.000 1.107 172 D CA -0.066 53.964 54.000 0.049 0.000 0.885 172 D CB 1.394 42.130 40.800 -0.107 0.000 1.192 172 D HN 0.549 nan 8.370 nan 0.000 0.436 173 K N 3.129 123.570 120.400 0.068 0.000 2.034 173 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 173 K C 2.179 178.618 176.600 -0.268 0.000 1.051 173 K CA 1.612 57.889 56.287 -0.017 0.000 0.931 173 K CB -0.108 32.440 32.500 0.080 0.000 0.715 173 K HN 0.705 nan 8.250 nan 0.000 0.446 174 W N 0.461 121.481 121.300 -0.467 0.000 2.363 174 W HA -0.124 4.536 4.660 -0.000 0.000 0.296 174 W C 1.291 177.650 176.519 -0.268 0.000 1.212 174 W CA 0.732 57.601 57.345 -0.793 0.000 1.260 174 W CB -0.832 28.289 29.460 -0.566 0.000 1.131 174 W HN -0.110 nan 8.180 nan 0.000 0.530 175 V N 3.231 122.477 119.914 -1.112 0.000 2.594 175 V HA -0.276 3.843 4.120 -0.000 0.000 0.253 175 V C 2.268 178.116 176.094 -0.411 0.000 1.069 175 V CA 2.239 63.884 62.300 -1.093 0.000 1.082 175 V CB -0.909 30.251 31.823 -1.105 0.000 0.680 175 V HN 0.412 nan 8.190 nan 0.000 0.469 176 I N -1.910 118.511 120.570 -0.248 0.000 3.941 176 I HA 0.615 4.785 4.170 -0.000 0.000 0.335 176 I C 0.869 177.018 176.117 0.054 0.000 1.402 176 I CA -0.318 60.930 61.300 -0.087 0.000 1.112 176 I CB -0.103 37.928 38.000 0.051 0.000 1.043 176 I HN 0.047 nan 8.210 nan 0.000 0.395 177 A N 1.289 124.164 122.820 0.092 0.000 2.332 177 A HA 0.747 5.066 4.320 -0.000 0.000 0.258 177 A C 0.543 178.331 177.584 0.341 0.000 1.087 177 A CA 0.254 52.450 52.037 0.266 0.000 0.802 177 A CB 0.230 19.439 19.000 0.349 0.000 1.042 177 A HN 0.470 nan 8.150 nan 0.000 0.489 178 G N -0.799 108.211 108.800 0.350 0.000 2.887 178 G HA2 0.499 4.459 3.960 -0.000 0.000 0.277 178 G HA3 0.499 4.459 3.960 -0.000 0.000 0.277 178 G C -0.549 174.521 174.900 0.282 0.000 1.346 178 G CA 0.195 45.402 45.100 0.177 0.000 1.058 178 G HN 0.721 nan 8.290 nan 0.000 0.535 179 D N -1.333 119.067 120.400 -0.000 0.000 2.643 179 D HA 0.273 4.913 4.640 -0.000 0.000 0.244 179 D C 0.045 176.422 176.300 0.129 0.000 1.257 179 D CA -0.214 53.645 54.000 -0.234 0.000 0.831 179 D CB -0.291 40.190 40.800 -0.532 0.000 1.043 179 D HN 0.296 nan 8.370 nan 0.000 0.488 180 L N -2.351 119.112 121.223 0.401 0.000 2.506 180 L HA 0.825 5.165 4.340 -0.000 0.000 0.257 180 L C -0.312 176.826 176.870 0.446 0.000 0.964 180 L CA -1.785 53.278 54.840 0.373 0.000 0.836 180 L CB 1.429 43.629 42.059 0.234 0.000 1.384 180 L HN -0.128 nan 8.230 nan 0.000 0.410 181 A N 0.715 123.752 122.820 0.363 0.000 2.425 181 A HA 0.648 4.967 4.320 -0.000 0.000 0.242 181 A C 0.810 178.490 177.584 0.159 0.000 1.077 181 A CA 0.454 52.631 52.037 0.234 0.000 0.781 181 A CB 0.005 19.198 19.000 0.322 0.000 1.020 181 A HN 1.025 nan 8.150 nan 0.000 0.494 189 I N 1.252 121.679 120.570 -0.237 0.000 2.754 189 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 189 I C 1.440 177.443 176.117 -0.190 0.000 1.166 189 I CA 0.091 61.053 61.300 -0.564 0.000 1.417 189 I CB 0.481 38.040 38.000 -0.735 0.000 1.382 189 I HN 0.437 nan 8.210 nan 0.000 0.588 190 G N 3.050 111.795 108.800 -0.091 0.000 2.509 190 G HA2 0.572 4.532 3.960 -0.000 0.000 0.328 190 G HA3 0.572 4.532 3.960 -0.000 0.000 0.328 190 G C -0.479 174.492 174.900 0.118 0.000 1.194 190 G CA -0.467 44.666 45.100 0.055 0.000 0.967 190 G HN 0.710 nan 8.290 nan 0.000 0.488 191 S N -0.879 114.936 115.700 0.193 0.000 2.758 191 S HA 0.659 5.129 4.470 -0.000 0.000 0.292 191 S C 0.589 175.321 174.600 0.219 0.000 1.131 191 S CA -0.659 57.702 58.200 0.269 0.000 0.997 191 S CB 0.784 64.282 63.200 0.497 0.000 1.111 191 S HN 1.031 nan 8.310 nan 0.000 0.552 192 I N -0.955 119.713 120.570 0.164 0.000 2.993 192 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 192 I C 0.200 176.398 176.117 0.135 0.000 1.215 192 I CA -0.214 61.106 61.300 0.033 0.000 1.393 192 I CB 0.112 38.007 38.000 -0.177 0.000 1.371 192 I HN 0.683 nan 8.210 nan 0.000 0.602 193 H N 4.022 123.063 119.070 -0.048 0.000 2.746 193 H HA 0.788 5.344 4.556 -0.000 0.000 0.269 193 H C -0.654 174.585 175.328 -0.148 0.000 1.248 193 H CA -0.289 55.735 56.048 -0.039 0.000 1.258 193 H CB 0.245 29.978 29.762 -0.049 0.000 1.441 193 H HN 0.867 nan 8.280 nan 0.000 0.508 194 A N 3.610 126.422 122.820 -0.014 0.000 2.533 194 A HA 0.437 4.757 4.320 -0.000 0.000 0.293 194 A C -1.089 176.433 177.584 -0.102 0.000 1.228 194 A CA -0.825 51.038 52.037 -0.289 0.000 0.689 194 A CB 0.902 19.618 19.000 -0.473 0.000 1.303 194 A HN 0.770 nan 8.150 nan 0.000 0.444 195 H N -0.623 118.441 119.070 -0.010 0.000 2.629 195 H HA 0.255 4.811 4.556 -0.000 0.000 0.357 195 H C 0.730 176.192 175.328 0.223 0.000 1.121 195 H CA 0.481 56.589 56.048 0.100 0.000 1.406 195 H CB 0.574 30.355 29.762 0.031 0.000 1.456 195 H HN 0.729 nan 8.280 nan 0.000 0.579 196 Y N 2.760 123.255 120.300 0.325 0.000 2.096 196 Y HA -0.406 4.143 4.550 -0.000 0.000 0.278 196 Y C 2.259 178.280 175.900 0.201 0.000 1.192 196 Y CA 2.133 60.402 58.100 0.281 0.000 1.143 196 Y CB -0.161 38.383 38.460 0.140 0.000 0.963 196 Y HN 0.516 nan 8.280 nan 0.000 0.505 197 K N 0.655 121.105 120.400 0.084 0.000 2.089 197 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 197 K C 1.568 178.075 176.600 -0.155 0.000 1.048 197 K CA 2.240 58.489 56.287 -0.063 0.000 0.926 197 K CB -0.566 31.956 32.500 0.038 0.000 0.714 197 K HN 0.497 nan 8.250 nan 0.000 0.448 198 D N -1.109 119.198 120.400 -0.155 0.000 2.269 198 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 198 D C 1.579 177.606 176.300 -0.456 0.000 0.963 198 D CA 0.829 54.652 54.000 -0.296 0.000 0.864 198 D CB -0.047 40.531 40.800 -0.369 0.000 0.936 198 D HN 0.225 nan 8.370 nan 0.000 0.505 199 F N 0.422 120.107 119.950 -0.443 0.000 2.270 199 F HA -0.074 4.453 4.527 -0.000 0.000 0.295 199 F C 2.440 177.829 175.800 -0.685 0.000 1.087 199 F CA 0.300 57.869 58.000 -0.719 0.000 1.365 199 F CB -0.522 37.689 39.000 -1.315 0.000 1.056 199 F HN -0.194 nan 8.300 nan 0.000 0.506 200 V N 0.103 119.756 119.914 -0.434 0.000 2.244 200 V HA -0.244 3.875 4.120 -0.000 0.000 0.244 200 V C 1.990 177.972 176.094 -0.187 0.000 1.042 200 V CA 1.896 64.029 62.300 -0.278 0.000 1.006 200 V CB -0.672 30.960 31.823 -0.320 0.000 0.641 200 V HN 0.276 nan 8.190 nan 0.000 0.446 201 E N 0.331 120.417 120.200 -0.190 0.000 2.401 201 E HA 0.008 4.357 4.350 -0.000 0.000 0.199 201 E C 1.408 177.913 176.600 -0.157 0.000 1.023 201 E CA 0.620 56.935 56.400 -0.142 0.000 0.859 201 E CB -0.265 29.364 29.700 -0.120 0.000 0.780 201 E HN 0.720 nan 8.360 nan 0.000 0.523 202 G N 0.834 109.508 108.800 -0.211 0.000 2.291 202 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.271 202 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.271 202 G C -0.028 174.734 174.900 -0.229 0.000 1.099 202 G CA 0.435 45.395 45.100 -0.233 0.000 0.919 202 G HN 0.366 nan 8.290 nan 0.000 0.496 203 K N -0.101 120.143 120.400 -0.260 0.000 2.354 203 K HA 0.854 5.173 4.320 -0.000 0.000 0.257 203 K C 0.786 177.229 176.600 -0.261 0.000 1.062 203 K CA 0.564 56.717 56.287 -0.223 0.000 0.971 203 K CB 1.409 33.789 32.500 -0.200 0.000 1.305 203 K HN 1.669 nan 8.250 nan 0.000 0.449 204 G N -0.030 108.650 108.800 -0.199 0.000 3.175 204 G HA2 0.602 4.561 3.960 -0.000 0.000 0.255 204 G HA3 0.602 4.561 3.960 -0.000 0.000 0.255 204 G C 0.741 175.576 174.900 -0.109 0.000 1.352 204 G CA -0.028 44.968 45.100 -0.174 0.000 1.037 204 G HN 0.899 nan 8.290 nan 0.000 0.556 205 I N -3.450 117.049 120.570 -0.119 0.000 3.616 205 I HA 0.475 4.645 4.170 -0.000 0.000 0.296 205 I C 0.167 176.247 176.117 -0.062 0.000 1.226 205 I CA -0.206 61.003 61.300 -0.151 0.000 1.394 205 I CB 0.081 37.899 38.000 -0.304 0.000 1.171 205 I HN 0.059 nan 8.210 nan 0.000 0.442 206 F N 3.007 123.029 119.950 0.120 0.000 2.496 206 F HA 0.129 4.656 4.527 -0.000 0.000 0.344 206 F C 1.328 177.301 175.800 0.289 0.000 1.155 206 F CA 0.166 58.295 58.000 0.215 0.000 1.302 206 F CB 0.212 39.431 39.000 0.364 0.000 1.159 206 F HN -0.026 nan 8.300 nan 0.000 0.595 207 D N -0.522 120.150 120.400 0.454 0.000 2.262 207 D HA 0.033 4.673 4.640 -0.000 0.000 0.212 207 D C 0.504 176.956 176.300 0.253 0.000 0.964 207 D CA 0.935 55.124 54.000 0.315 0.000 0.875 207 D CB 0.258 41.176 40.800 0.196 0.000 0.996 207 D HN 0.412 nan 8.370 nan 0.000 0.497 208 S N -1.484 114.241 115.700 0.041 0.000 2.671 208 S HA 0.307 4.777 4.470 -0.000 0.000 0.277 208 S C 0.621 174.772 174.600 -0.749 0.000 1.165 208 S CA -0.776 57.135 58.200 -0.480 0.000 0.822 208 S CB 2.328 65.379 63.200 -0.248 0.000 1.150 208 S HN -0.105 nan 8.310 nan 0.000 0.479 209 E N 0.250 119.724 120.200 -1.211 0.000 2.106 209 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 209 E C 0.661 177.115 176.600 -0.243 0.000 0.984 209 E CA 1.515 57.415 56.400 -0.833 0.000 0.806 209 E CB -0.160 29.016 29.700 -0.872 0.000 0.750 209 E HN 0.656 nan 8.360 nan 0.000 0.458 210 D N 0.574 120.842 120.400 -0.220 0.000 2.104 210 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 210 D C 1.780 178.040 176.300 -0.067 0.000 0.994 210 D CA 1.074 55.021 54.000 -0.088 0.000 0.830 210 D CB -0.326 40.438 40.800 -0.060 0.000 0.959 210 D HN 0.325 nan 8.370 nan 0.000 0.452 211 E N -0.269 119.900 120.200 -0.053 0.000 2.051 211 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 211 E C 2.098 178.546 176.600 -0.253 0.000 0.991 211 E CA 0.599 57.007 56.400 0.014 0.000 0.799 211 E CB -0.225 29.587 29.700 0.187 0.000 0.748 211 E HN 0.233 nan 8.360 nan 0.000 0.449 212 F N 1.189 120.744 119.950 -0.658 0.000 2.091 212 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 212 F C 1.793 177.348 175.800 -0.409 0.000 1.103 212 F CA 1.479 58.737 58.000 -1.237 0.000 1.228 212 F CB -0.242 38.274 39.000 -0.807 0.000 0.984 212 F HN 0.004 nan 8.300 nan 0.000 0.477 213 L N -0.171 120.772 121.223 -0.468 0.000 2.240 213 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 213 L C 1.955 178.695 176.870 -0.216 0.000 1.106 213 L CA 1.293 55.887 54.840 -0.410 0.000 0.793 213 L CB -0.657 41.326 42.059 -0.126 0.000 0.927 213 L HN 0.170 nan 8.230 nan 0.000 0.446 214 D N -0.703 119.611 120.400 -0.143 0.000 2.123 214 D HA -0.242 4.398 4.640 -0.000 0.000 0.200 214 D C 2.028 178.272 176.300 -0.094 0.000 0.976 214 D CA 0.957 54.945 54.000 -0.019 0.000 0.831 214 D CB 0.036 40.910 40.800 0.123 0.000 0.974 214 D HN 0.255 nan 8.370 nan 0.000 0.469 215 Y N -0.672 119.323 120.300 -0.509 0.000 2.145 215 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 215 Y C 1.416 177.066 175.900 -0.417 0.000 1.145 215 Y CA 1.661 59.329 58.100 -0.720 0.000 1.148 215 Y CB -0.434 37.501 38.460 -0.875 0.000 0.981 215 Y HN 0.062 nan 8.280 nan 0.000 0.507 216 W N -0.063 121.099 121.300 -0.229 0.000 3.047 216 W HA 0.151 4.811 4.660 -0.000 0.000 0.250 216 W C 2.178 178.569 176.519 -0.214 0.000 1.314 216 W CA 0.224 57.376 57.345 -0.323 0.000 1.540 216 W CB 0.067 29.232 29.460 -0.492 0.000 1.127 216 W HN -0.148 nan 8.180 nan 0.000 0.679 217 R N -0.164 120.338 120.500 0.004 0.000 2.254 217 R HA 0.061 4.401 4.340 -0.000 0.000 0.195 217 R C 1.156 177.491 176.300 0.060 0.000 0.957 217 R CA 0.606 56.721 56.100 0.026 0.000 1.024 217 R CB -0.033 30.264 30.300 -0.006 0.000 0.952 217 R HN 0.069 nan 8.270 nan 0.000 0.484 218 N N -0.434 118.299 118.700 0.054 0.000 2.203 218 N HA -0.038 4.702 4.740 -0.000 0.000 0.207 218 N C -0.891 174.509 175.510 -0.184 0.000 1.130 218 N CA -0.002 53.085 53.050 0.063 0.000 0.861 218 N CB 0.570 39.232 38.487 0.290 0.000 1.005 218 N HN 0.097 nan 8.380 nan 0.000 0.507 219 Y N 2.164 122.219 120.300 -0.408 0.000 2.377 219 Y HA 0.059 4.609 4.550 -0.000 0.000 0.330 219 Y C 0.878 176.560 175.900 -0.363 0.000 1.108 219 Y CA 0.233 57.916 58.100 -0.696 0.000 1.308 219 Y CB 0.554 38.579 38.460 -0.725 0.000 1.216 219 Y HN -0.085 nan 8.280 nan 0.000 0.518 230 Y N -0.121 119.879 120.300 -0.500 0.000 2.474 230 Y HA 0.591 5.141 4.550 -0.000 0.000 0.326 230 Y C -0.940 174.784 175.900 -0.293 0.000 1.160 230 Y CA -1.131 56.773 58.100 -0.327 0.000 1.056 230 Y CB 1.010 39.310 38.460 -0.267 0.000 1.330 230 Y HN -0.095 nan 8.280 nan 0.000 0.447 231 N N 1.737 120.450 118.700 0.023 0.000 2.166 231 N HA 0.136 4.875 4.740 -0.000 0.000 0.213 231 N C -1.084 174.543 175.510 0.195 0.000 1.222 231 N CA 0.112 53.166 53.050 0.006 0.000 0.900 231 N CB 0.567 39.040 38.487 -0.023 0.000 1.055 231 N HN 0.883 nan 8.380 nan 0.000 0.515 232 N N -1.835 117.035 118.700 0.284 0.000 3.227 232 N HA 0.131 4.871 4.740 -0.000 0.000 0.241 232 N C 0.142 175.800 175.510 0.247 0.000 1.480 232 N CA -0.703 52.486 53.050 0.230 0.000 0.886 232 N CB 0.431 38.981 38.487 0.105 0.000 1.406 232 N HN -0.227 nan 8.380 nan 0.000 0.514 233 I N 0.404 120.991 120.570 0.029 0.000 2.151 233 I HA -0.206 3.963 4.170 -0.000 0.000 0.243 233 I C 1.955 178.145 176.117 0.123 0.000 1.080 233 I CA 1.830 63.135 61.300 0.009 0.000 1.339 233 I CB -0.742 37.136 38.000 -0.204 0.000 1.039 233 I HN 0.713 nan 8.210 nan 0.000 0.409 234 S N -0.082 115.664 115.700 0.076 0.000 2.353 234 S HA -0.238 4.232 4.470 -0.000 0.000 0.222 234 S C 1.924 176.585 174.600 0.102 0.000 1.035 234 S CA 1.764 60.011 58.200 0.078 0.000 1.025 234 S CB -0.349 62.887 63.200 0.060 0.000 0.902 234 S HN 0.565 nan 8.310 nan 0.000 0.440 235 E N -0.772 119.504 120.200 0.126 0.000 2.160 235 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 235 E C 1.814 178.501 176.600 0.146 0.000 0.991 235 E CA 1.234 57.718 56.400 0.141 0.000 0.810 235 E CB -0.230 29.560 29.700 0.149 0.000 0.742 235 E HN 0.704 nan 8.360 nan 0.000 0.466 236 Y N 1.828 122.147 120.300 0.031 0.000 2.145 236 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 236 Y C 2.073 177.942 175.900 -0.051 0.000 1.145 236 Y CA 1.602 59.578 58.100 -0.207 0.000 1.148 236 Y CB -0.072 38.266 38.460 -0.203 0.000 0.981 236 Y HN -0.176 nan 8.280 nan 0.000 0.507 237 R N 0.130 120.445 120.500 -0.308 0.000 2.081 237 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 237 R C 1.918 177.989 176.300 -0.382 0.000 1.131 237 R CA 1.401 57.223 56.100 -0.463 0.000 0.960 237 R CB -0.503 29.657 30.300 -0.233 0.000 0.856 237 R HN 0.403 nan 8.270 nan 0.000 0.436 238 N N 0.359 119.060 118.700 0.001 0.000 2.104 238 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 238 N C 1.349 176.951 175.510 0.154 0.000 1.024 238 N CA 1.175 54.362 53.050 0.228 0.000 0.853 238 N CB -0.518 38.082 38.487 0.189 0.000 1.008 238 N HN 0.336 nan 8.380 nan 0.000 0.424 239 W N 2.570 123.791 121.300 -0.133 0.000 2.338 239 W HA -0.140 4.520 4.660 -0.000 0.000 0.304 239 W C 1.927 178.314 176.519 -0.219 0.000 1.212 239 W CA 1.517 58.781 57.345 -0.134 0.000 1.264 239 W CB -0.395 28.992 29.460 -0.121 0.000 1.142 239 W HN 0.132 nan 8.180 nan 0.000 0.512 240 I N -2.024 118.338 120.570 -0.348 0.000 2.614 240 I HA -0.073 4.097 4.170 -0.000 0.000 0.258 240 I C 0.774 176.675 176.117 -0.359 0.000 1.189 240 I CA 0.671 61.660 61.300 -0.518 0.000 1.462 240 I CB -1.691 35.949 38.000 -0.599 0.000 1.092 240 I HN -0.167 nan 8.210 nan 0.000 0.442 241 Y N 0.000 120.186 120.300 -0.190 0.000 2.660 241 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 241 Y CA 0.000 58.019 58.100 -0.134 0.000 1.940 241 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758