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 1rva_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 0.000 174.566 174.600 -0.056 0.000 1.055 2 S CA 0.000 58.260 58.200 0.100 0.000 1.107 2 S CB 0.000 63.226 63.200 0.044 0.000 0.593 3 L N 1.483 122.543 121.223 -0.271 0.000 2.012 3 L HA 0.146 4.495 4.340 0.016 0.000 0.210 3 L C 2.671 179.369 176.870 -0.287 0.000 1.073 3 L CA 2.346 56.807 54.840 -0.632 0.000 0.748 3 L CB -0.702 41.122 42.059 -0.392 0.000 0.891 3 L HN 0.875 nan 8.230 nan 0.000 0.431 4 R N -0.518 119.876 120.500 -0.177 0.000 2.073 4 R HA -0.177 4.173 4.340 0.016 0.000 0.234 4 R C 2.467 178.593 176.300 -0.290 0.000 1.134 4 R CA 1.891 57.763 56.100 -0.380 0.000 0.952 4 R CB -0.421 29.590 30.300 -0.480 0.000 0.850 4 R HN 0.707 nan 8.270 nan 0.000 0.433 5 S N 0.265 115.859 115.700 -0.177 0.000 2.368 5 S HA -0.138 4.342 4.470 0.016 0.000 0.225 5 S C 1.481 176.024 174.600 -0.096 0.000 1.030 5 S CA 1.431 59.555 58.200 -0.127 0.000 0.999 5 S CB -0.304 62.854 63.200 -0.070 0.000 0.844 5 S HN 0.322 nan 8.310 nan 0.000 0.459 6 D N 1.391 121.749 120.400 -0.069 0.000 2.117 6 D HA 0.009 4.658 4.640 0.016 0.000 0.198 6 D C 1.899 178.167 176.300 -0.054 0.000 0.982 6 D CA 0.804 54.792 54.000 -0.019 0.000 0.828 6 D CB -0.552 40.294 40.800 0.077 0.000 0.967 6 D HN 0.337 nan 8.370 nan 0.000 0.464 7 L N 0.600 121.755 121.223 -0.114 0.000 2.017 7 L HA -0.116 4.233 4.340 0.016 0.000 0.208 7 L C 2.061 178.871 176.870 -0.100 0.000 1.073 7 L CA 1.309 56.080 54.840 -0.114 0.000 0.745 7 L CB -0.664 41.309 42.059 -0.145 0.000 0.894 7 L HN -0.032 nan 8.230 nan 0.000 0.432 8 I N -0.172 120.318 120.570 -0.133 0.000 2.394 8 I HA -0.224 3.956 4.170 0.016 0.000 0.251 8 I C 2.049 178.152 176.117 -0.022 0.000 1.136 8 I CA 1.220 62.463 61.300 -0.096 0.000 1.425 8 I CB -0.705 37.210 38.000 -0.142 0.000 1.079 8 I HN 0.346 nan 8.210 nan 0.000 0.425 9 N N 0.976 119.656 118.700 -0.033 0.000 2.142 9 N HA -0.069 4.680 4.740 0.016 0.000 0.186 9 N C 1.900 177.452 175.510 0.071 0.000 1.023 9 N CA 1.584 54.640 53.050 0.010 0.000 0.852 9 N CB -0.505 37.977 38.487 -0.008 0.000 0.998 9 N HN 0.480 nan 8.380 nan 0.000 0.424 10 A N 0.724 123.564 122.820 0.034 0.000 1.898 10 A HA -0.033 4.296 4.320 0.016 0.000 0.216 10 A C 2.300 179.915 177.584 0.052 0.000 1.181 10 A CA 0.901 52.959 52.037 0.034 0.000 0.620 10 A CB -0.714 18.282 19.000 -0.007 0.000 0.819 10 A HN 0.220 nan 8.150 nan 0.000 0.442 11 L N -2.342 118.906 121.223 0.042 0.000 2.017 11 L HA -0.191 4.159 4.340 0.016 0.000 0.208 11 L C 2.600 179.556 176.870 0.142 0.000 1.073 11 L CA 1.850 56.730 54.840 0.066 0.000 0.745 11 L CB -0.673 41.388 42.059 0.004 0.000 0.894 11 L HN 0.570 nan 8.230 nan 0.000 0.432 12 Y N 0.868 121.178 120.300 0.016 0.000 2.181 12 Y HA -0.324 4.235 4.550 0.016 0.000 0.288 12 Y C 2.325 178.269 175.900 0.074 0.000 1.146 12 Y CA 2.057 60.179 58.100 0.037 0.000 1.164 12 Y CB -0.090 38.382 38.460 0.020 0.000 0.982 12 Y HN 0.255 nan 8.280 nan 0.000 0.515 13 D N -0.318 120.229 120.400 0.246 0.000 2.084 13 D HA -0.211 4.439 4.640 0.016 0.000 0.196 13 D C 2.066 178.467 176.300 0.168 0.000 0.985 13 D CA 1.603 55.712 54.000 0.181 0.000 0.826 13 D CB -0.207 40.688 40.800 0.159 0.000 0.978 13 D HN 0.353 nan 8.370 nan 0.000 0.456 14 E N 0.049 120.365 120.200 0.193 0.000 2.085 14 E HA -0.230 4.130 4.350 0.016 0.000 0.194 14 E C 1.745 178.641 176.600 0.494 0.000 0.994 14 E CA 1.351 57.931 56.400 0.300 0.000 0.801 14 E CB -0.392 29.343 29.700 0.059 0.000 0.743 14 E HN 0.262 nan 8.360 nan 0.000 0.453 15 N N -0.374 118.550 118.700 0.373 0.000 2.223 15 N HA -0.148 4.601 4.740 0.016 0.000 0.185 15 N C 1.591 177.158 175.510 0.095 0.000 1.016 15 N CA 1.381 54.593 53.050 0.270 0.000 0.863 15 N CB 0.065 38.616 38.487 0.106 0.000 0.983 15 N HN 0.247 nan 8.380 nan 0.000 0.429 16 Q N -0.593 119.215 119.800 0.014 0.000 2.187 16 Q HA 0.029 4.379 4.340 0.016 0.000 0.199 16 Q C 1.233 177.230 176.000 -0.005 0.000 0.957 16 Q CA 0.829 56.606 55.803 -0.044 0.000 0.857 16 Q CB 0.188 28.859 28.738 -0.112 0.000 0.929 16 Q HN 0.374 nan 8.270 nan 0.000 0.453 17 K N -0.775 119.644 120.400 0.031 0.000 2.367 17 K HA 0.094 4.424 4.320 0.016 0.000 0.194 17 K C -0.501 175.874 176.600 -0.375 0.000 1.027 17 K CA 0.236 56.429 56.287 -0.157 0.000 1.075 17 K CB 0.639 33.023 32.500 -0.193 0.000 0.845 17 K HN 0.025 nan 8.250 nan 0.000 0.529 18 Y N -0.032 120.355 120.300 0.145 0.000 2.477 18 Y HA 0.304 4.864 4.550 0.016 0.000 0.347 18 Y C -0.888 175.078 175.900 0.110 0.000 0.981 18 Y CA -1.426 56.778 58.100 0.174 0.000 1.033 18 Y CB 1.924 40.580 38.460 0.326 0.000 1.245 18 Y HN -0.184 nan 8.280 nan 0.000 0.455 19 D N 1.496 122.039 120.400 0.238 0.000 2.620 19 D HA 0.374 5.024 4.640 0.016 0.000 0.252 19 D C -1.054 175.346 176.300 0.167 0.000 1.207 19 D CA -0.339 53.771 54.000 0.184 0.000 0.884 19 D CB 2.219 43.106 40.800 0.145 0.000 1.262 19 D HN 0.163 nan 8.370 nan 0.000 0.552 20 V N 2.005 121.993 119.914 0.123 0.000 2.572 20 V HA 0.117 4.247 4.120 0.016 0.000 0.291 20 V C 1.392 177.544 176.094 0.096 0.000 1.039 20 V CA -0.175 62.173 62.300 0.081 0.000 1.055 20 V CB 0.885 32.688 31.823 -0.034 0.000 0.969 20 V HN 0.929 nan 8.190 nan 0.000 0.482 21 C N 1.708 121.025 119.300 0.029 0.000 3.785 21 C HA 0.778 5.248 4.460 0.016 0.000 0.312 21 C C 0.662 175.624 174.990 -0.046 0.000 1.566 21 C CA -0.055 58.941 59.018 -0.035 0.000 1.837 21 C CB -0.814 26.874 27.740 -0.087 0.000 2.826 21 C HN 1.190 nan 8.230 nan 0.000 0.667 22 G N 1.203 109.998 108.800 -0.008 0.000 2.316 22 G HA2 0.456 4.426 3.960 0.016 0.000 0.296 22 G HA3 0.456 4.426 3.960 0.016 0.000 0.296 22 G C -1.415 173.513 174.900 0.048 0.000 1.399 22 G CA -0.267 44.845 45.100 0.020 0.000 0.833 22 G HN 0.925 nan 8.290 nan 0.000 0.565 23 I N -1.333 119.292 120.570 0.092 0.000 2.498 23 I HA 0.878 5.058 4.170 0.016 0.000 0.301 23 I C -0.346 175.869 176.117 0.165 0.000 0.984 23 I CA -1.154 60.201 61.300 0.091 0.000 1.204 23 I CB 1.963 39.990 38.000 0.045 0.000 1.362 23 I HN 0.604 nan 8.210 nan 0.000 0.471 24 I N 4.079 124.723 120.570 0.123 0.000 2.569 24 I HA 0.481 4.661 4.170 0.016 0.000 0.296 24 I C 0.123 176.317 176.117 0.129 0.000 1.028 24 I CA -0.333 61.050 61.300 0.139 0.000 1.082 24 I CB 2.090 40.141 38.000 0.085 0.000 1.264 24 I HN 0.957 nan 8.210 nan 0.000 0.429 25 S N 5.099 120.897 115.700 0.163 0.000 2.687 25 S HA 0.547 5.026 4.470 0.016 0.000 0.283 25 S C 0.940 175.587 174.600 0.078 0.000 1.170 25 S CA -0.126 58.148 58.200 0.123 0.000 1.008 25 S CB 1.752 65.062 63.200 0.184 0.000 1.026 25 S HN 0.806 nan 8.310 nan 0.000 0.541 26 A N 0.448 123.301 122.820 0.054 0.000 2.125 26 A HA 0.001 4.330 4.320 0.016 0.000 0.219 26 A C 1.558 179.165 177.584 0.039 0.000 1.156 26 A CA 1.316 53.377 52.037 0.039 0.000 0.671 26 A CB -0.823 18.194 19.000 0.028 0.000 0.794 26 A HN 0.849 nan 8.150 nan 0.000 0.459 27 E N -1.466 118.762 120.200 0.048 0.000 2.489 27 E HA 0.312 4.671 4.350 0.016 0.000 0.193 27 E C 1.227 177.849 176.600 0.036 0.000 1.057 27 E CA 0.714 57.138 56.400 0.040 0.000 0.866 27 E CB -0.055 29.672 29.700 0.044 0.000 0.916 27 E HN 0.704 nan 8.360 nan 0.000 0.500 28 G N 0.785 109.612 108.800 0.045 0.000 2.157 28 G HA2 -0.326 3.644 3.960 0.016 0.000 0.239 28 G HA3 -0.326 3.644 3.960 0.016 0.000 0.239 28 G C 0.227 175.143 174.900 0.027 0.000 0.982 28 G CA 0.067 45.188 45.100 0.036 0.000 0.650 28 G HN 0.206 nan 8.290 nan 0.000 0.527 29 K N 0.279 120.700 120.400 0.033 0.000 2.205 29 K HA 0.660 4.990 4.320 0.016 0.000 0.279 29 K C 0.216 176.791 176.600 -0.042 0.000 1.027 29 K CA -0.552 55.708 56.287 -0.045 0.000 0.932 29 K CB 0.500 32.952 32.500 -0.080 0.000 1.032 29 K HN 0.261 nan 8.250 nan 0.000 0.466 30 I N 4.053 124.554 120.570 -0.114 0.000 2.441 30 I HA 0.246 4.426 4.170 0.016 0.000 0.295 30 I C -1.002 175.025 176.117 -0.150 0.000 0.994 30 I CA -0.996 60.294 61.300 -0.017 0.000 1.144 30 I CB 1.027 39.053 38.000 0.045 0.000 1.314 30 I HN 0.464 nan 8.210 nan 0.000 0.445 31 Y N 5.772 126.118 120.300 0.076 0.000 2.352 31 Y HA 0.458 5.019 4.550 0.020 0.000 0.339 31 Y C -2.311 173.623 175.900 0.057 0.000 0.992 31 Y CA -2.803 55.343 58.100 0.077 0.000 1.100 31 Y CB 0.951 39.432 38.460 0.035 0.000 1.192 31 Y HN 0.353 nan 8.280 nan 0.000 0.458 32 P HA 0.132 nan 4.420 nan 0.000 0.273 32 P C -0.629 176.705 177.300 0.057 0.000 1.250 32 P CA -0.269 62.882 63.100 0.084 0.000 0.793 32 P CB 0.770 32.535 31.700 0.108 0.000 1.011 33 L N 0.117 121.339 121.223 -0.002 0.000 2.360 33 L HA 0.580 4.929 4.340 0.016 0.000 0.271 33 L C 1.229 178.079 176.870 -0.033 0.000 1.057 33 L CA -0.557 54.266 54.840 -0.028 0.000 0.803 33 L CB 0.749 42.774 42.059 -0.056 0.000 1.207 33 L HN 0.420 nan 8.230 nan 0.000 0.445 34 G N -0.433 108.338 108.800 -0.048 0.000 2.502 34 G HA2 0.336 4.305 3.960 0.016 0.000 0.305 34 G HA3 0.336 4.305 3.960 0.016 0.000 0.305 34 G C 0.554 175.415 174.900 -0.064 0.000 1.190 34 G CA -0.148 44.925 45.100 -0.045 0.000 0.933 34 G HN 0.701 nan 8.290 nan 0.000 0.503 35 S N -0.950 114.724 115.700 -0.045 0.000 2.556 35 S HA 0.096 4.575 4.470 0.016 0.000 0.216 35 S C 0.408 174.990 174.600 -0.030 0.000 0.970 35 S CA -0.009 58.172 58.200 -0.030 0.000 0.912 35 S CB -0.245 62.957 63.200 0.003 0.000 0.790 35 S HN 0.715 nan 8.310 nan 0.000 0.504 36 D N 0.683 121.048 120.400 -0.058 0.000 2.332 36 D HA 0.185 4.834 4.640 0.016 0.000 0.252 36 D C 0.310 176.591 176.300 -0.032 0.000 1.050 36 D CA -0.475 53.499 54.000 -0.044 0.000 0.970 36 D CB 0.971 41.741 40.800 -0.050 0.000 1.141 36 D HN -0.039 nan 8.370 nan 0.000 0.485 37 T N -0.118 114.472 114.554 0.060 0.000 2.833 37 T HA -0.165 4.195 4.350 0.016 0.000 0.269 37 T C 1.685 176.399 174.700 0.022 0.000 1.054 37 T CA 1.096 63.270 62.100 0.123 0.000 1.135 37 T CB -0.130 68.883 68.868 0.242 0.000 0.869 37 T HN 0.487 nan 8.240 nan 0.000 0.466 38 K N 0.798 121.200 120.400 0.003 0.000 2.113 38 K HA -0.117 4.212 4.320 0.016 0.000 0.208 38 K C 2.056 178.619 176.600 -0.062 0.000 1.047 38 K CA 1.135 57.414 56.287 -0.014 0.000 0.928 38 K CB -0.193 32.298 32.500 -0.014 0.000 0.716 38 K HN 0.201 nan 8.250 nan 0.000 0.446 39 V N 1.204 121.056 119.914 -0.103 0.000 2.331 39 V HA -0.180 3.950 4.120 0.016 0.000 0.242 39 V C 2.248 178.177 176.094 -0.275 0.000 1.034 39 V CA 1.246 63.451 62.300 -0.158 0.000 1.027 39 V CB -0.242 31.493 31.823 -0.147 0.000 0.667 39 V HN 0.284 nan 8.190 nan 0.000 0.457 40 L N 0.080 121.071 121.223 -0.387 0.000 2.141 40 L HA -0.142 4.207 4.340 0.016 0.000 0.209 40 L C 2.705 179.185 176.870 -0.651 0.000 1.094 40 L CA 1.612 56.008 54.840 -0.741 0.000 0.763 40 L CB -0.608 40.859 42.059 -0.986 0.000 0.908 40 L HN 0.409 nan 8.230 nan 0.000 0.437 41 S N -0.563 115.008 115.700 -0.216 0.000 2.359 41 S HA -0.214 4.266 4.470 0.016 0.000 0.224 41 S C 2.019 176.572 174.600 -0.078 0.000 1.035 41 S CA 2.183 60.372 58.200 -0.018 0.000 1.018 41 S CB -0.211 63.029 63.200 0.066 0.000 0.876 41 S HN 0.426 nan 8.310 nan 0.000 0.448 42 T N 2.037 116.517 114.554 -0.123 0.000 2.746 42 T HA -0.024 4.335 4.350 0.016 0.000 0.267 42 T C 1.690 176.306 174.700 -0.141 0.000 1.039 42 T CA 1.437 63.478 62.100 -0.098 0.000 1.142 42 T CB -0.378 68.434 68.868 -0.094 0.000 0.866 42 T HN 0.276 nan 8.240 nan 0.000 0.444 43 I N 0.790 121.183 120.570 -0.296 0.000 2.179 43 I HA -0.065 4.114 4.170 0.016 0.000 0.242 43 I C 1.807 177.769 176.117 -0.259 0.000 1.088 43 I CA 1.025 62.122 61.300 -0.339 0.000 1.357 43 I CB -0.725 36.946 38.000 -0.548 0.000 1.051 43 I HN 0.161 nan 8.210 nan 0.000 0.409 44 F N 0.637 120.415 119.950 -0.286 0.000 2.234 44 F HA -0.124 4.414 4.527 0.019 0.000 0.299 44 F C 2.502 178.193 175.800 -0.183 0.000 1.087 44 F CA 0.837 58.549 58.000 -0.480 0.000 1.340 44 F CB -1.054 37.376 39.000 -0.950 0.000 1.031 44 F HN 0.143 nan 8.300 nan 0.000 0.500 45 E N 0.469 120.731 120.200 0.104 0.000 2.031 45 E HA -0.180 4.180 4.350 0.016 0.000 0.193 45 E C 2.487 179.205 176.600 0.197 0.000 0.994 45 E CA 1.160 57.666 56.400 0.177 0.000 0.800 45 E CB -0.686 29.079 29.700 0.108 0.000 0.752 45 E HN 0.368 nan 8.360 nan 0.000 0.447 46 L N 0.052 121.349 121.223 0.123 0.000 2.083 46 L HA -0.170 4.179 4.340 0.016 0.000 0.209 46 L C 2.540 179.498 176.870 0.146 0.000 1.083 46 L CA 0.924 55.833 54.840 0.116 0.000 0.752 46 L CB -0.475 41.620 42.059 0.060 0.000 0.899 46 L HN 0.068 nan 8.230 nan 0.000 0.433 47 F N 0.771 120.724 119.950 0.006 0.000 2.134 47 F HA -0.211 4.324 4.527 0.013 0.000 0.299 47 F C 2.556 178.373 175.800 0.028 0.000 1.097 47 F CA 1.717 59.721 58.000 0.007 0.000 1.264 47 F CB -0.150 38.862 39.000 0.019 0.000 1.001 47 F HN -0.064 nan 8.300 nan 0.000 0.479 48 S N 0.350 116.118 115.700 0.113 0.000 2.406 48 S HA -0.088 4.391 4.470 0.016 0.000 0.228 48 S C 1.867 176.401 174.600 -0.110 0.000 1.020 48 S CA 0.702 58.910 58.200 0.014 0.000 0.965 48 S CB -0.269 63.048 63.200 0.195 0.000 0.798 48 S HN 0.369 nan 8.310 nan 0.000 0.488 49 R N 1.584 122.094 120.500 0.017 0.000 2.115 49 R HA -0.135 4.215 4.340 0.016 0.000 0.239 49 R C -0.541 175.696 176.300 -0.104 0.000 1.133 49 R CA 2.002 58.111 56.100 0.016 0.000 0.935 49 R CB -1.936 28.489 30.300 0.208 0.000 0.853 49 R HN 0.399 nan 8.270 nan 0.000 0.433 50 P HA -0.148 nan 4.420 nan 0.000 0.218 50 P C 1.316 178.525 177.300 -0.151 0.000 1.149 50 P CA 1.477 64.507 63.100 -0.116 0.000 0.817 50 P CB -0.082 31.542 31.700 -0.128 0.000 0.785 51 I N -0.492 119.956 120.570 -0.204 0.000 2.202 51 I HA -0.203 3.976 4.170 0.016 0.000 0.242 51 I C 2.731 178.746 176.117 -0.170 0.000 1.091 51 I CA 1.240 62.428 61.300 -0.186 0.000 1.368 51 I CB -0.593 37.278 38.000 -0.215 0.000 1.058 51 I HN -0.194 nan 8.210 nan 0.000 0.410 52 I N 0.853 121.276 120.570 -0.245 0.000 2.163 52 I HA -0.340 3.840 4.170 0.016 0.000 0.243 52 I C 2.357 178.353 176.117 -0.201 0.000 1.085 52 I CA 1.875 62.998 61.300 -0.296 0.000 1.347 52 I CB -0.506 37.112 38.000 -0.635 0.000 1.044 52 I HN 0.333 nan 8.210 nan 0.000 0.408 53 N N 1.108 119.706 118.700 -0.169 0.000 2.120 53 N HA -0.251 4.499 4.740 0.016 0.000 0.188 53 N C 1.876 177.359 175.510 -0.044 0.000 1.024 53 N CA 1.466 54.469 53.050 -0.077 0.000 0.852 53 N CB -0.099 38.364 38.487 -0.040 0.000 1.003 53 N HN 0.184 nan 8.380 nan 0.000 0.424 54 K N 0.151 120.518 120.400 -0.055 0.000 2.002 54 K HA -0.103 4.227 4.320 0.016 0.000 0.209 54 K C 1.656 178.260 176.600 0.006 0.000 1.048 54 K CA 1.245 57.515 56.287 -0.028 0.000 0.930 54 K CB -0.126 32.348 32.500 -0.044 0.000 0.714 54 K HN 0.158 nan 8.250 nan 0.000 0.438 55 I N 1.620 122.188 120.570 -0.003 0.000 2.315 55 I HA -0.172 4.007 4.170 0.016 0.000 0.248 55 I C 2.583 178.765 176.117 0.108 0.000 1.117 55 I CA 1.277 62.609 61.300 0.054 0.000 1.404 55 I CB -1.575 36.420 38.000 -0.007 0.000 1.071 55 I HN 0.257 nan 8.210 nan 0.000 0.419 56 A N 0.400 123.239 122.820 0.032 0.000 1.877 56 A HA -0.238 4.092 4.320 0.016 0.000 0.216 56 A C 2.386 180.069 177.584 0.166 0.000 1.186 56 A CA 1.751 53.830 52.037 0.069 0.000 0.620 56 A CB -0.683 18.320 19.000 0.005 0.000 0.822 56 A HN 0.489 nan 8.150 nan 0.000 0.443 57 E N -0.033 120.222 120.200 0.092 0.000 2.077 57 E HA -0.254 4.105 4.350 0.016 0.000 0.193 57 E C 2.060 178.707 176.600 0.078 0.000 0.989 57 E CA 1.497 57.937 56.400 0.068 0.000 0.800 57 E CB -0.164 29.552 29.700 0.027 0.000 0.746 57 E HN 0.629 nan 8.360 nan 0.000 0.452 58 K N -0.224 120.233 120.400 0.095 0.000 2.211 58 K HA -0.165 4.165 4.320 0.016 0.000 0.204 58 K C 1.203 177.791 176.600 -0.021 0.000 1.047 58 K CA 1.304 57.614 56.287 0.038 0.000 0.935 58 K CB -0.078 32.456 32.500 0.058 0.000 0.728 58 K HN 0.344 nan 8.250 nan 0.000 0.452 59 H N -1.325 117.805 119.070 0.100 0.000 2.520 59 H HA 0.121 4.687 4.556 0.017 0.000 0.284 59 H C 0.634 176.033 175.328 0.120 0.000 1.037 59 H CA 0.439 56.582 56.048 0.158 0.000 1.168 59 H CB 0.992 30.922 29.762 0.280 0.000 1.497 59 H HN 0.524 nan 8.280 nan 0.000 0.547 60 G N 1.004 109.877 108.800 0.121 0.000 2.143 60 G HA2 -0.304 3.666 3.960 0.016 0.000 0.248 60 G HA3 -0.304 3.666 3.960 0.016 0.000 0.248 60 G C -0.412 174.416 174.900 -0.121 0.000 0.991 60 G CA -0.001 45.081 45.100 -0.030 0.000 0.689 60 G HN 0.349 nan 8.290 nan 0.000 0.522 61 Y N -0.419 119.860 120.300 -0.035 0.000 2.352 61 Y HA 0.664 5.224 4.550 0.017 0.000 0.326 61 Y C 1.287 177.085 175.900 -0.169 0.000 1.166 61 Y CA -0.920 57.114 58.100 -0.109 0.000 1.182 61 Y CB 0.911 39.327 38.460 -0.073 0.000 1.216 61 Y HN 0.129 nan 8.280 nan 0.000 0.474 62 I N 2.666 123.129 120.570 -0.179 0.000 2.440 62 I HA 0.323 4.502 4.170 0.016 0.000 0.294 62 I C -0.808 175.225 176.117 -0.140 0.000 0.995 62 I CA -0.803 60.341 61.300 -0.260 0.000 1.306 62 I CB 1.101 38.735 38.000 -0.610 0.000 1.407 62 I HN 0.178 nan 8.210 nan 0.000 0.501 63 V N 5.503 125.400 119.914 -0.028 0.000 2.448 63 V HA 0.384 4.513 4.120 0.016 0.000 0.295 63 V C -0.345 175.824 176.094 0.125 0.000 1.025 63 V CA -0.591 61.753 62.300 0.073 0.000 0.859 63 V CB 1.599 33.473 31.823 0.085 0.000 0.988 63 V HN 0.706 nan 8.190 nan 0.000 0.431 64 E N 3.304 123.622 120.200 0.198 0.000 2.256 64 E HA 0.503 4.863 4.350 0.016 0.000 0.268 64 E C -1.101 175.597 176.600 0.163 0.000 0.877 64 E CA -0.683 55.837 56.400 0.200 0.000 0.757 64 E CB 2.814 32.690 29.700 0.293 0.000 1.183 64 E HN 0.696 nan 8.360 nan 0.000 0.418 65 E N 2.288 122.537 120.200 0.083 0.000 2.227 65 E HA 0.348 4.708 4.350 0.016 0.000 0.268 65 E C -2.363 174.223 176.600 -0.023 0.000 0.990 65 E CA -2.157 54.221 56.400 -0.037 0.000 0.856 65 E CB 0.786 30.442 29.700 -0.074 0.000 1.159 65 E HN 0.184 nan 8.360 nan 0.000 0.401 66 P HA -0.028 nan 4.420 nan 0.000 0.265 66 P C -0.150 177.120 177.300 -0.050 0.000 1.193 66 P CA 0.317 63.399 63.100 -0.030 0.000 0.765 66 P CB 0.564 32.251 31.700 -0.021 0.000 0.823 67 K N 0.971 121.335 120.400 -0.060 0.000 2.314 67 K HA 0.019 4.349 4.320 0.016 0.000 0.198 67 K C 0.530 177.057 176.600 -0.121 0.000 1.045 67 K CA 0.703 56.947 56.287 -0.072 0.000 0.988 67 K CB 0.279 32.741 32.500 -0.063 0.000 0.783 67 K HN 0.578 nan 8.250 nan 0.000 0.484 68 Q N 0.497 120.171 119.800 -0.210 0.000 2.377 68 Q HA 0.241 4.590 4.340 0.016 0.000 0.271 68 Q C -0.894 174.943 176.000 -0.271 0.000 1.077 68 Q CA -0.597 55.017 55.803 -0.314 0.000 0.820 68 Q CB 2.329 30.700 28.738 -0.612 0.000 1.347 68 Q HN 0.038 nan 8.270 nan 0.000 0.444 69 Q N 1.095 120.792 119.800 -0.171 0.000 2.394 69 Q HA 0.064 4.414 4.340 0.016 0.000 0.248 69 Q C -0.390 175.597 176.000 -0.022 0.000 0.992 69 Q CA 0.003 55.761 55.803 -0.075 0.000 0.888 69 Q CB 0.376 29.087 28.738 -0.045 0.000 1.257 69 Q HN 0.547 nan 8.270 nan 0.000 0.462 70 N N 0.789 119.528 118.700 0.066 0.000 2.776 70 N HA -0.158 4.592 4.740 0.016 0.000 0.249 70 N C -1.647 174.067 175.510 0.340 0.000 1.111 70 N CA 0.882 54.026 53.050 0.156 0.000 0.711 70 N CB -1.448 37.110 38.487 0.120 0.000 1.065 70 N HN 0.451 nan 8.380 nan 0.000 0.556 71 H N -0.518 118.592 119.070 0.068 0.000 2.529 71 H HA 0.432 4.995 4.556 0.012 0.000 0.348 71 H C -0.540 174.850 175.328 0.104 0.000 1.079 71 H CA -0.719 55.384 56.048 0.091 0.000 1.198 71 H CB 0.588 30.372 29.762 0.036 0.000 1.521 71 H HN 0.231 nan 8.280 nan 0.000 0.514 72 Y N 5.808 126.132 120.300 0.039 0.000 2.307 72 Y HA 0.454 5.009 4.550 0.008 0.000 0.324 72 Y C -2.707 173.104 175.900 -0.150 0.000 1.238 72 Y CA -2.025 56.032 58.100 -0.072 0.000 1.280 72 Y CB 1.193 39.558 38.460 -0.158 0.000 1.248 72 Y HN 0.467 nan 8.280 nan 0.000 0.508 73 P HA 0.207 nan 4.420 nan 0.000 0.288 73 P C -0.606 176.461 177.300 -0.388 0.000 1.297 73 P CA -0.224 62.294 63.100 -0.971 0.000 0.864 73 P CB 1.637 32.568 31.700 -1.282 0.000 1.237 74 D N -0.699 119.506 120.400 -0.325 0.000 2.144 74 D HA -0.031 4.618 4.640 0.016 0.000 0.199 74 D C 0.111 175.919 176.300 -0.819 0.000 0.984 74 D CA 1.880 55.575 54.000 -0.509 0.000 0.834 74 D CB -0.246 40.277 40.800 -0.462 0.000 0.955 74 D HN 0.345 nan 8.370 nan 0.000 0.465 75 F N -0.815 119.100 119.950 -0.058 0.000 2.561 75 F HA 0.331 4.871 4.527 0.021 0.000 0.313 75 F C -0.085 175.709 175.800 -0.010 0.000 1.126 75 F CA -0.848 57.145 58.000 -0.013 0.000 0.918 75 F CB 2.178 41.177 39.000 -0.001 0.000 1.199 75 F HN -0.519 nan 8.300 nan 0.000 0.444 76 T N 4.541 119.240 114.554 0.242 0.000 2.786 76 T HA 0.672 5.031 4.350 0.016 0.000 0.283 76 T C -0.838 174.005 174.700 0.239 0.000 0.992 76 T CA -0.440 61.822 62.100 0.270 0.000 0.954 76 T CB 0.797 69.903 68.868 0.397 0.000 0.934 76 T HN 0.175 nan 8.240 nan 0.000 0.440 77 L N 4.625 125.933 121.223 0.142 0.000 2.334 77 L HA 0.760 5.110 4.340 0.016 0.000 0.276 77 L C -0.699 176.331 176.870 0.267 0.000 1.014 77 L CA -0.802 54.102 54.840 0.106 0.000 0.815 77 L CB 1.021 43.004 42.059 -0.127 0.000 1.268 77 L HN 0.759 nan 8.230 nan 0.000 0.428 78 Y N -0.564 119.869 120.300 0.222 0.000 2.573 78 Y HA 0.544 5.102 4.550 0.014 0.000 0.328 78 Y C -1.306 174.576 175.900 -0.030 0.000 1.170 78 Y CA -1.442 56.728 58.100 0.117 0.000 1.078 78 Y CB 1.035 39.416 38.460 -0.132 0.000 1.341 78 Y HN 0.392 nan 8.280 nan 0.000 0.459 79 K N 3.716 124.031 120.400 -0.142 0.000 2.205 79 K HA 0.300 4.630 4.320 0.016 0.000 0.279 79 K C -2.181 174.390 176.600 -0.047 0.000 1.027 79 K CA -1.772 54.335 56.287 -0.300 0.000 0.932 79 K CB 1.350 33.609 32.500 -0.401 0.000 1.032 79 K HN 0.425 nan 8.250 nan 0.000 0.466 80 P HA -0.212 nan 4.420 nan 0.000 0.217 80 P C 0.858 178.171 177.300 0.023 0.000 1.148 80 P CA 1.287 64.402 63.100 0.025 0.000 0.828 80 P CB 0.216 31.894 31.700 -0.036 0.000 0.783 81 S N -1.667 114.014 115.700 -0.032 0.000 2.522 81 S HA -0.009 4.470 4.470 0.016 0.000 0.227 81 S C 0.669 175.246 174.600 -0.038 0.000 0.986 81 S CA 0.493 58.671 58.200 -0.037 0.000 0.929 81 S CB -0.610 62.557 63.200 -0.055 0.000 0.769 81 S HN 0.225 nan 8.310 nan 0.000 0.529 82 E N 1.474 121.655 120.200 -0.032 0.000 3.626 82 E HA 0.182 4.542 4.350 0.016 0.000 0.245 82 E C -2.288 174.274 176.600 -0.062 0.000 1.236 82 E CA -1.605 54.766 56.400 -0.048 0.000 1.072 82 E CB 1.370 31.037 29.700 -0.054 0.000 1.309 82 E HN 0.261 nan 8.360 nan 0.000 0.400 83 P HA -0.148 nan 4.420 nan 0.000 0.221 83 P C 0.409 177.491 177.300 -0.363 0.000 1.145 83 P CA 1.030 63.954 63.100 -0.294 0.000 0.795 83 P CB 0.313 31.844 31.700 -0.281 0.000 0.775 84 N N -0.374 118.189 118.700 -0.229 0.000 2.313 84 N HA 0.052 4.802 4.740 0.016 0.000 0.207 84 N C 0.193 175.586 175.510 -0.195 0.000 1.141 84 N CA 0.270 53.186 53.050 -0.222 0.000 0.830 84 N CB -0.032 38.370 38.487 -0.142 0.000 1.008 84 N HN 0.150 nan 8.380 nan 0.000 0.481 85 K N 0.578 120.869 120.400 -0.182 0.000 3.022 85 K HA 0.207 4.537 4.320 0.016 0.000 0.178 85 K C -0.601 175.918 176.600 -0.135 0.000 1.089 85 K CA -0.264 55.946 56.287 -0.129 0.000 0.916 85 K CB 0.894 33.360 32.500 -0.056 0.000 1.159 85 K HN 0.022 nan 8.250 nan 0.000 0.592 86 K N 1.192 121.419 120.400 -0.289 0.000 2.154 86 K HA 0.412 4.741 4.320 0.016 0.000 0.264 86 K C -0.005 176.464 176.600 -0.217 0.000 1.008 86 K CA -0.288 55.811 56.287 -0.313 0.000 0.937 86 K CB 1.241 33.269 32.500 -0.786 0.000 1.002 86 K HN 0.161 nan 8.250 nan 0.000 0.469 87 I N 1.613 122.086 120.570 -0.162 0.000 2.433 87 I HA 0.296 4.476 4.170 0.016 0.000 0.292 87 I C -0.444 175.570 176.117 -0.171 0.000 1.001 87 I CA -0.829 60.262 61.300 -0.348 0.000 1.119 87 I CB 1.941 39.532 38.000 -0.682 0.000 1.289 87 I HN 0.603 nan 8.210 nan 0.000 0.438 88 A N 7.888 130.543 122.820 -0.274 0.000 2.292 88 A HA 0.826 5.156 4.320 0.016 0.000 0.319 88 A C -0.622 176.862 177.584 -0.167 0.000 1.206 88 A CA -0.420 51.464 52.037 -0.256 0.000 0.835 88 A CB 0.579 19.253 19.000 -0.544 0.000 1.164 88 A HN 0.675 nan 8.150 nan 0.000 0.505 89 I N 2.015 122.565 120.570 -0.032 0.000 2.466 89 I HA 0.326 4.505 4.170 0.016 0.000 0.289 89 I C -1.198 175.020 176.117 0.168 0.000 1.026 89 I CA -0.499 60.892 61.300 0.151 0.000 1.078 89 I CB 2.186 40.327 38.000 0.235 0.000 1.249 89 I HN 0.567 nan 8.210 nan 0.000 0.429 90 D N 6.243 126.752 120.400 0.183 0.000 2.498 90 D HA 0.562 5.212 4.640 0.016 0.000 0.247 90 D C -0.746 175.674 176.300 0.199 0.000 1.070 90 D CA -0.249 53.858 54.000 0.177 0.000 0.842 90 D CB 2.133 43.083 40.800 0.251 0.000 1.361 90 D HN 0.270 nan 8.370 nan 0.000 0.484 91 I N 3.144 123.846 120.570 0.220 0.000 2.321 91 I HA 0.313 4.493 4.170 0.016 0.000 0.291 91 I C 0.202 176.441 176.117 0.203 0.000 0.998 91 I CA -0.515 60.923 61.300 0.230 0.000 1.227 91 I CB 0.939 39.137 38.000 0.330 0.000 1.368 91 I HN 0.013 nan 8.210 nan 0.000 0.466 92 K N 4.659 125.154 120.400 0.158 0.000 2.371 92 K HA 0.678 5.008 4.320 0.016 0.000 0.251 92 K C -0.962 175.854 176.600 0.361 0.000 0.934 92 K CA -0.760 55.657 56.287 0.218 0.000 0.798 92 K CB 2.665 35.247 32.500 0.135 0.000 1.204 92 K HN 0.462 nan 8.250 nan 0.000 0.427 93 T N 0.410 115.237 114.554 0.456 0.000 2.893 93 T HA 0.491 4.850 4.350 0.016 0.000 0.291 93 T C -0.758 174.186 174.700 0.407 0.000 1.028 93 T CA -0.579 61.831 62.100 0.518 0.000 0.995 93 T CB 2.079 71.257 68.868 0.517 0.000 1.051 93 T HN 0.557 nan 8.240 nan 0.000 0.470 94 T N 0.997 115.722 114.554 0.285 0.000 2.792 94 T HA 0.659 5.019 4.350 0.016 0.000 0.303 94 T C -1.966 172.693 174.700 -0.069 0.000 1.310 94 T CA -0.694 61.416 62.100 0.017 0.000 1.007 94 T CB 1.060 69.646 68.868 -0.470 0.000 1.335 94 T HN 0.595 nan 8.240 nan 0.000 0.504 95 Y N -0.488 119.575 120.300 -0.395 0.000 2.659 95 Y HA 0.884 5.442 4.550 0.015 0.000 0.333 95 Y C -0.405 175.257 175.900 -0.396 0.000 1.064 95 Y CA -0.946 56.707 58.100 -0.745 0.000 1.141 95 Y CB 1.653 39.538 38.460 -0.959 0.000 1.316 95 Y HN 0.614 nan 8.280 nan 0.000 0.509 96 T N 0.606 114.915 114.554 -0.408 0.000 2.916 96 T HA 0.307 4.667 4.350 0.016 0.000 0.305 96 T C -0.322 174.337 174.700 -0.068 0.000 1.119 96 T CA -0.680 61.229 62.100 -0.319 0.000 1.008 96 T CB 1.214 69.970 68.868 -0.187 0.000 1.129 96 T HN 0.879 nan 8.240 nan 0.000 0.480 97 N N 1.332 120.009 118.700 -0.037 0.000 2.376 97 N HA 0.142 4.891 4.740 0.016 0.000 0.177 97 N C 0.028 175.565 175.510 0.046 0.000 1.024 97 N CA 0.403 53.496 53.050 0.072 0.000 0.893 97 N CB 0.235 38.770 38.487 0.080 0.000 0.980 97 N HN 0.570 nan 8.380 nan 0.000 0.439 98 K N 0.216 120.625 120.400 0.015 0.000 2.527 98 K HA 0.326 4.656 4.320 0.016 0.000 0.260 98 K C -1.440 175.166 176.600 0.010 0.000 0.937 98 K CA -0.794 55.505 56.287 0.021 0.000 0.826 98 K CB 1.803 34.316 32.500 0.022 0.000 1.359 98 K HN -0.153 nan 8.250 nan 0.000 0.434 99 E N 1.618 121.827 120.200 0.015 0.000 2.415 99 E HA 0.006 4.366 4.350 0.016 0.000 0.262 99 E C -0.311 176.308 176.600 0.031 0.000 1.038 99 E CA 0.061 56.468 56.400 0.012 0.000 0.921 99 E CB 0.155 29.859 29.700 0.007 0.000 0.950 99 E HN 0.722 nan 8.360 nan 0.000 0.438 100 N N 0.985 119.719 118.700 0.057 0.000 2.901 100 N HA -0.161 4.589 4.740 0.016 0.000 0.248 100 N C -0.798 174.841 175.510 0.216 0.000 1.044 100 N CA 0.964 54.087 53.050 0.122 0.000 0.847 100 N CB -0.983 37.533 38.487 0.048 0.000 1.127 100 N HN 0.556 nan 8.380 nan 0.000 0.562 101 E N 0.724 120.995 120.200 0.119 0.000 2.322 101 E HA 0.303 4.663 4.350 0.016 0.000 0.257 101 E C 0.250 176.811 176.600 -0.065 0.000 1.155 101 E CA -0.552 55.879 56.400 0.052 0.000 0.936 101 E CB 1.117 30.800 29.700 -0.027 0.000 1.130 101 E HN 0.026 nan 8.360 nan 0.000 0.465 102 K N 1.376 121.616 120.400 -0.268 0.000 2.270 102 K HA 0.305 4.635 4.320 0.016 0.000 0.276 102 K C 0.042 176.546 176.600 -0.159 0.000 1.023 102 K CA -0.011 56.012 56.287 -0.440 0.000 0.955 102 K CB 0.427 32.467 32.500 -0.767 0.000 0.975 102 K HN 0.379 nan 8.250 nan 0.000 0.471 103 I N -1.188 119.361 120.570 -0.035 0.000 3.108 103 I HA 0.586 4.765 4.170 0.016 0.000 0.312 103 I C -1.049 175.163 176.117 0.159 0.000 1.095 103 I CA -1.141 60.136 61.300 -0.039 0.000 1.000 103 I CB 2.188 40.059 38.000 -0.216 0.000 1.229 103 I HN 0.552 nan 8.210 nan 0.000 0.454 104 K N 1.558 121.903 120.400 -0.093 0.000 2.568 104 K HA 0.621 4.951 4.320 0.016 0.000 0.273 104 K C -2.179 174.280 176.600 -0.235 0.000 0.951 104 K CA -0.710 55.618 56.287 0.068 0.000 0.854 104 K CB 2.098 34.646 32.500 0.079 0.000 1.424 104 K HN 0.573 nan 8.250 nan 0.000 0.427 105 F N 0.336 120.373 119.950 0.145 0.000 2.611 105 F HA 0.428 4.959 4.527 0.006 0.000 0.324 105 F C 0.008 175.868 175.800 0.101 0.000 1.061 105 F CA -0.720 57.347 58.000 0.112 0.000 0.954 105 F CB 2.481 41.561 39.000 0.132 0.000 1.301 105 F HN 0.610 nan 8.300 nan 0.000 0.482 106 T N 0.110 114.836 114.554 0.287 0.000 2.799 106 T HA 0.521 4.881 4.350 0.016 0.000 0.286 106 T C -0.098 174.708 174.700 0.176 0.000 0.973 106 T CA -0.630 61.570 62.100 0.167 0.000 1.035 106 T CB 0.775 69.714 68.868 0.118 0.000 0.932 106 T HN 0.553 nan 8.240 nan 0.000 0.469 107 L N 2.636 123.917 121.223 0.096 0.000 2.928 107 L HA 0.497 4.847 4.340 0.016 0.000 0.246 107 L C 1.255 178.147 176.870 0.036 0.000 1.239 107 L CA -0.356 54.534 54.840 0.084 0.000 1.035 107 L CB -0.749 41.349 42.059 0.065 0.000 1.360 107 L HN 1.234 nan 8.230 nan 0.000 0.529 108 G N -0.555 108.258 108.800 0.021 0.000 2.663 108 G HA2 -0.055 3.915 3.960 0.016 0.000 0.686 108 G HA3 -0.055 3.915 3.960 0.016 0.000 0.686 108 G C -0.014 174.786 174.900 -0.168 0.000 1.288 108 G CA -0.711 44.372 45.100 -0.028 0.000 0.836 108 G HN 0.349 nan 8.290 nan 0.000 0.584 109 G N -1.030 107.608 108.800 -0.271 0.000 2.569 109 G HA2 0.588 4.558 3.960 0.016 0.000 0.249 109 G HA3 0.588 4.558 3.960 0.016 0.000 0.249 109 G C 0.547 175.183 174.900 -0.440 0.000 1.216 109 G CA 0.614 45.484 45.100 -0.383 0.000 0.845 109 G HN 1.850 nan 8.290 nan 0.000 0.568 110 Y N -1.906 118.197 120.300 -0.328 0.000 2.481 110 Y HA 0.307 4.868 4.550 0.019 0.000 0.247 110 Y C 1.647 177.413 175.900 -0.224 0.000 1.151 110 Y CA 0.189 58.120 58.100 -0.282 0.000 1.238 110 Y CB -0.101 38.308 38.460 -0.085 0.000 1.179 110 Y HN 0.443 nan 8.280 nan 0.000 0.524 111 T N -3.164 111.196 114.554 -0.324 0.000 3.040 111 T HA 0.281 4.640 4.350 0.016 0.000 0.266 111 T C 0.949 175.492 174.700 -0.261 0.000 1.005 111 T CA 0.345 62.314 62.100 -0.219 0.000 0.906 111 T CB -0.303 68.431 68.868 -0.223 0.000 1.082 111 T HN 0.344 nan 8.240 nan 0.000 0.531 112 S N 2.048 117.499 115.700 -0.415 0.000 3.530 112 S HA 0.290 4.769 4.470 0.016 0.000 0.180 112 S C 1.459 175.821 174.600 -0.395 0.000 0.889 112 S CA 0.069 58.042 58.200 -0.379 0.000 1.478 112 S CB -1.086 61.880 63.200 -0.391 0.000 0.612 112 S HN 0.324 nan 8.310 nan 0.000 0.615 113 F N 2.558 122.378 119.950 -0.217 0.000 2.307 113 F HA 0.073 4.605 4.527 0.009 0.000 0.301 113 F C 2.096 177.543 175.800 -0.588 0.000 1.076 113 F CA 0.694 58.531 58.000 -0.270 0.000 1.383 113 F CB -1.213 37.703 39.000 -0.140 0.000 1.055 113 F HN 0.408 nan 8.300 nan 0.000 0.526 114 I N -1.164 118.962 120.570 -0.740 0.000 2.928 114 I HA 0.062 4.242 4.170 0.016 0.000 0.266 114 I C 2.090 177.959 176.117 -0.413 0.000 1.234 114 I CA 0.950 61.799 61.300 -0.751 0.000 1.483 114 I CB -0.314 37.350 38.000 -0.560 0.000 1.097 114 I HN 0.051 nan 8.210 nan 0.000 0.455 115 R N 0.602 120.931 120.500 -0.286 0.000 2.279 115 R HA 0.220 4.569 4.340 0.016 0.000 0.195 115 R C 0.106 176.352 176.300 -0.089 0.000 0.905 115 R CA 0.019 56.033 56.100 -0.142 0.000 1.044 115 R CB 0.152 30.395 30.300 -0.095 0.000 1.056 115 R HN 0.286 nan 8.270 nan 0.000 0.535 116 N N 0.662 119.305 118.700 -0.095 0.000 2.540 116 N HA 0.027 4.776 4.740 0.016 0.000 0.275 116 N C -0.204 175.322 175.510 0.026 0.000 1.053 116 N CA -0.189 52.847 53.050 -0.023 0.000 0.876 116 N CB 1.186 39.660 38.487 -0.022 0.000 1.284 116 N HN -0.162 nan 8.380 nan 0.000 0.518 117 N N 1.812 120.558 118.700 0.077 0.000 2.187 117 N HA -0.213 4.537 4.740 0.016 0.000 0.194 117 N C 0.765 176.400 175.510 0.209 0.000 1.002 117 N CA 2.626 55.785 53.050 0.180 0.000 0.882 117 N CB 0.213 38.807 38.487 0.178 0.000 1.003 117 N HN 0.688 nan 8.380 nan 0.000 0.443 118 T N -4.108 110.527 114.554 0.136 0.000 3.182 118 T HA 0.225 4.584 4.350 0.016 0.000 0.277 118 T C 0.178 174.919 174.700 0.068 0.000 1.013 118 T CA -0.569 61.602 62.100 0.118 0.000 0.900 118 T CB 0.087 69.009 68.868 0.090 0.000 1.098 118 T HN 0.030 nan 8.240 nan 0.000 0.543 119 K N 1.991 122.435 120.400 0.073 0.000 2.276 119 K HA 0.275 4.604 4.320 0.016 0.000 0.285 119 K C -0.322 176.302 176.600 0.041 0.000 1.062 119 K CA -0.226 56.078 56.287 0.029 0.000 0.918 119 K CB 0.001 32.503 32.500 0.004 0.000 1.055 119 K HN 0.230 nan 8.250 nan 0.000 0.477 120 N N 1.950 120.582 118.700 -0.114 0.000 2.721 120 N HA -0.249 4.501 4.740 0.016 0.000 0.249 120 N C -1.025 174.374 175.510 -0.186 0.000 1.072 120 N CA 0.888 53.802 53.050 -0.226 0.000 0.710 120 N CB -1.019 37.505 38.487 0.062 0.000 0.993 120 N HN 0.539 nan 8.380 nan 0.000 0.547 121 I N -1.525 118.870 120.570 -0.292 0.000 2.769 121 I HA 0.301 4.480 4.170 0.016 0.000 0.298 121 I C 1.093 177.169 176.117 -0.068 0.000 1.128 121 I CA -0.976 60.278 61.300 -0.077 0.000 1.031 121 I CB 1.558 39.600 38.000 0.070 0.000 1.235 121 I HN -0.181 nan 8.210 nan 0.000 0.423 122 V N 5.780 125.729 119.914 0.058 0.000 2.295 122 V HA -0.154 3.975 4.120 0.016 0.000 0.246 122 V C 0.039 176.038 176.094 -0.158 0.000 1.049 122 V CA 1.554 63.865 62.300 0.017 0.000 1.024 122 V CB -0.793 31.054 31.823 0.039 0.000 0.648 122 V HN 0.596 nan 8.190 nan 0.000 0.447 123 Y N -1.740 118.698 120.300 0.229 0.000 2.536 123 Y HA 0.520 5.080 4.550 0.016 0.000 0.347 123 Y C -2.423 173.621 175.900 0.241 0.000 1.000 123 Y CA -3.124 55.059 58.100 0.138 0.000 1.051 123 Y CB 1.103 39.516 38.460 -0.078 0.000 1.259 123 Y HN -0.061 nan 8.280 nan 0.000 0.468 124 P HA -0.095 nan 4.420 nan 0.000 0.263 124 P C 0.574 178.126 177.300 0.419 0.000 1.175 124 P CA 0.506 63.783 63.100 0.295 0.000 0.761 124 P CB 0.329 32.144 31.700 0.191 0.000 0.794 125 F N 4.231 124.365 119.950 0.307 0.000 2.154 125 F HA -0.269 4.266 4.527 0.014 0.000 0.301 125 F C 1.563 177.583 175.800 0.366 0.000 1.087 125 F CA 2.244 60.470 58.000 0.377 0.000 1.274 125 F CB -0.333 38.840 39.000 0.289 0.000 1.009 125 F HN 0.331 nan 8.300 nan 0.000 0.485 126 D N -0.711 119.850 120.400 0.268 0.000 2.371 126 D HA -0.161 4.489 4.640 0.016 0.000 0.221 126 D C 1.495 177.792 176.300 -0.006 0.000 0.986 126 D CA 0.771 54.833 54.000 0.103 0.000 0.899 126 D CB -0.991 39.893 40.800 0.140 0.000 0.902 126 D HN 0.472 nan 8.370 nan 0.000 0.530 127 Q N -1.101 118.673 119.800 -0.043 0.000 2.360 127 Q HA 0.076 4.425 4.340 0.016 0.000 0.202 127 Q C -0.464 175.293 176.000 -0.406 0.000 0.915 127 Q CA 0.065 55.724 55.803 -0.240 0.000 0.943 127 Q CB 0.210 28.741 28.738 -0.345 0.000 1.064 127 Q HN 0.388 nan 8.270 nan 0.000 0.511 128 Y N 0.221 120.383 120.300 -0.231 0.000 2.328 128 Y HA 0.163 4.724 4.550 0.019 0.000 0.337 128 Y C 1.110 176.814 175.900 -0.326 0.000 1.008 128 Y CA -0.740 57.157 58.100 -0.338 0.000 1.129 128 Y CB 0.781 38.947 38.460 -0.489 0.000 1.185 128 Y HN 0.026 nan 8.280 nan 0.000 0.476 129 I N -0.274 120.200 120.570 -0.159 0.000 3.645 129 I HA 0.580 4.759 4.170 0.016 0.000 0.300 129 I C 0.585 176.635 176.117 -0.111 0.000 1.260 129 I CA 0.086 61.322 61.300 -0.107 0.000 1.365 129 I CB 0.391 38.346 38.000 -0.075 0.000 1.077 129 I HN 0.410 nan 8.210 nan 0.000 0.439 130 A N 0.643 123.298 122.820 -0.275 0.000 2.549 130 A HA 0.695 5.024 4.320 0.016 0.000 0.297 130 A C -1.361 175.886 177.584 -0.562 0.000 1.061 130 A CA -0.411 51.448 52.037 -0.295 0.000 0.690 130 A CB 0.944 19.693 19.000 -0.418 0.000 1.287 130 A HN 0.330 nan 8.150 nan 0.000 0.402 131 H N 1.305 120.367 119.070 -0.014 0.000 2.970 131 H HA 0.279 4.844 4.556 0.015 0.000 0.315 131 H C -1.543 173.932 175.328 0.246 0.000 0.992 131 H CA -0.248 55.847 56.048 0.077 0.000 1.363 131 H CB 0.795 30.690 29.762 0.222 0.000 1.532 131 H HN 0.664 nan 8.280 nan 0.000 0.514 132 W N 3.347 124.725 121.300 0.129 0.000 2.496 132 W HA 0.364 5.031 4.660 0.012 0.000 0.327 132 W C -0.076 176.488 176.519 0.076 0.000 1.086 132 W CA -0.855 56.533 57.345 0.072 0.000 1.222 132 W CB 1.028 30.494 29.460 0.010 0.000 1.304 132 W HN 0.344 nan 8.180 nan 0.000 0.547 133 I N 4.784 125.514 120.570 0.266 0.000 2.378 133 I HA 0.318 4.498 4.170 0.016 0.000 0.291 133 I C -0.152 175.942 176.117 -0.039 0.000 0.992 133 I CA -1.301 60.070 61.300 0.117 0.000 1.154 133 I CB 1.059 39.102 38.000 0.072 0.000 1.315 133 I HN 0.204 nan 8.210 nan 0.000 0.448 134 I N 5.536 126.045 120.570 -0.102 0.000 2.307 134 I HA 0.375 4.555 4.170 0.016 0.000 0.289 134 I C 0.692 176.501 176.117 -0.513 0.000 1.021 134 I CA -0.248 60.878 61.300 -0.290 0.000 1.224 134 I CB 1.536 39.477 38.000 -0.099 0.000 1.376 134 I HN 0.620 nan 8.210 nan 0.000 0.470 135 G N 5.700 113.780 108.800 -1.201 0.000 2.379 135 G HA2 0.558 4.527 3.960 0.016 0.000 0.327 135 G HA3 0.558 4.527 3.960 0.016 0.000 0.327 135 G C -1.439 172.954 174.900 -0.845 0.000 1.145 135 G CA -0.242 44.126 45.100 -1.219 0.000 0.905 135 G HN 0.372 nan 8.290 nan 0.000 0.466 136 Y N 0.801 120.965 120.300 -0.225 0.000 2.377 136 Y HA 0.519 5.080 4.550 0.020 0.000 0.339 136 Y C 0.042 175.965 175.900 0.039 0.000 1.011 136 Y CA -0.636 57.331 58.100 -0.222 0.000 1.093 136 Y CB 2.753 40.891 38.460 -0.537 0.000 1.201 136 Y HN 0.341 nan 8.280 nan 0.000 0.455 137 V N 4.514 124.501 119.914 0.122 0.000 2.483 137 V HA 0.381 4.510 4.120 0.016 0.000 0.297 137 V C -1.164 174.990 176.094 0.099 0.000 1.027 137 V CA -1.117 61.245 62.300 0.104 0.000 0.855 137 V CB 0.865 32.720 31.823 0.054 0.000 0.995 137 V HN 0.639 nan 8.190 nan 0.000 0.424 138 Y N 1.205 121.566 120.300 0.101 0.000 2.485 138 Y HA 0.822 5.377 4.550 0.009 0.000 0.345 138 Y C -0.035 175.964 175.900 0.165 0.000 0.998 138 Y CA -1.066 57.111 58.100 0.128 0.000 1.059 138 Y CB 1.604 40.197 38.460 0.222 0.000 1.234 138 Y HN 0.433 nan 8.280 nan 0.000 0.461 139 T N 4.567 119.243 114.554 0.203 0.000 2.728 139 T HA 0.294 4.654 4.350 0.016 0.000 0.296 139 T C -0.079 174.794 174.700 0.288 0.000 0.940 139 T CA -0.602 61.578 62.100 0.132 0.000 1.013 139 T CB 0.188 69.124 68.868 0.114 0.000 0.912 139 T HN 0.649 nan 8.240 nan 0.000 0.484 140 R N 2.569 123.210 120.500 0.234 0.000 2.590 140 R HA 0.388 4.738 4.340 0.016 0.000 0.274 140 R C -0.932 175.485 176.300 0.195 0.000 1.061 140 R CA -0.087 56.197 56.100 0.305 0.000 1.081 140 R CB 0.327 30.743 30.300 0.195 0.000 0.984 140 R HN 0.387 nan 8.270 nan 0.000 0.448 141 V N 3.143 123.155 119.914 0.163 0.000 2.735 141 V HA 0.420 4.550 4.120 0.016 0.000 0.310 141 V C -0.363 175.761 176.094 0.050 0.000 1.061 141 V CA -0.997 61.353 62.300 0.084 0.000 0.913 141 V CB 1.825 33.677 31.823 0.049 0.000 1.005 141 V HN 0.994 nan 8.190 nan 0.000 0.428 142 A N 2.940 125.779 122.820 0.032 0.000 2.492 142 A HA 0.430 4.759 4.320 0.016 0.000 0.254 142 A C 0.639 178.227 177.584 0.007 0.000 1.091 142 A CA 0.168 52.216 52.037 0.019 0.000 0.768 142 A CB -0.258 18.752 19.000 0.017 0.000 1.028 142 A HN 0.833 nan 8.150 nan 0.000 0.498 143 T N 3.842 118.399 114.554 0.004 0.000 2.902 143 T HA 0.215 4.574 4.350 0.016 0.000 0.301 143 T C 0.646 175.347 174.700 0.002 0.000 1.012 143 T CA 0.627 62.727 62.100 -0.000 0.000 1.151 143 T CB 0.011 68.879 68.868 -0.000 0.000 0.946 143 T HN 0.691 nan 8.240 nan 0.000 0.542 144 R N 1.603 122.105 120.500 0.003 0.000 2.856 144 R HA 0.378 4.728 4.340 0.016 0.000 0.258 144 R C 1.592 177.900 176.300 0.014 0.000 1.066 144 R CA -1.032 55.072 56.100 0.007 0.000 1.045 144 R CB 1.018 31.321 30.300 0.005 0.000 1.178 144 R HN 0.535 nan 8.270 nan 0.000 0.499 145 K N 0.798 121.206 120.400 0.013 0.000 2.103 145 K HA -0.168 4.161 4.320 0.016 0.000 0.207 145 K C 1.541 178.155 176.600 0.024 0.000 1.048 145 K CA 2.213 58.507 56.287 0.013 0.000 0.930 145 K CB -0.049 32.454 32.500 0.005 0.000 0.716 145 K HN 0.645 nan 8.250 nan 0.000 0.444 146 S N 0.379 116.103 115.700 0.040 0.000 2.419 146 S HA -0.145 4.335 4.470 0.016 0.000 0.235 146 S C 1.877 176.566 174.600 0.148 0.000 1.019 146 S CA 1.475 59.726 58.200 0.085 0.000 0.982 146 S CB -0.497 62.768 63.200 0.110 0.000 0.789 146 S HN 0.443 nan 8.310 nan 0.000 0.490 147 S N 1.157 116.918 115.700 0.102 0.000 2.603 147 S HA 0.212 4.692 4.470 0.016 0.000 0.229 147 S C 1.123 175.785 174.600 0.104 0.000 0.972 147 S CA 0.134 58.402 58.200 0.114 0.000 0.935 147 S CB -0.665 62.562 63.200 0.045 0.000 0.769 147 S HN 0.546 nan 8.310 nan 0.000 0.536 148 L N 1.202 122.463 121.223 0.064 0.000 2.791 148 L HA 0.372 4.721 4.340 0.016 0.000 0.239 148 L C 0.481 177.351 176.870 -0.000 0.000 1.203 148 L CA -0.321 54.540 54.840 0.036 0.000 1.002 148 L CB -0.176 41.894 42.059 0.018 0.000 1.295 148 L HN 0.400 nan 8.230 nan 0.000 0.504 149 K N -1.188 119.189 120.400 -0.038 0.000 2.400 149 K HA 0.627 4.956 4.320 0.016 0.000 0.246 149 K C -0.277 176.175 176.600 -0.247 0.000 0.995 149 K CA -0.750 55.433 56.287 -0.174 0.000 0.840 149 K CB 1.505 33.828 32.500 -0.294 0.000 1.293 149 K HN -0.104 nan 8.250 nan 0.000 0.445 150 T N -1.329 113.034 114.554 -0.317 0.000 2.874 150 T HA 0.390 4.749 4.350 0.016 0.000 0.281 150 T C -0.522 173.907 174.700 -0.452 0.000 0.994 150 T CA -0.236 61.650 62.100 -0.356 0.000 1.015 150 T CB 0.187 68.775 68.868 -0.467 0.000 1.028 150 T HN 0.493 nan 8.240 nan 0.000 0.523 151 Y N -0.737 119.442 120.300 -0.202 0.000 2.665 151 Y HA 0.522 5.081 4.550 0.015 0.000 0.336 151 Y C 0.557 176.389 175.900 -0.114 0.000 1.085 151 Y CA -1.281 56.745 58.100 -0.123 0.000 1.096 151 Y CB 1.959 40.366 38.460 -0.088 0.000 1.301 151 Y HN 0.654 nan 8.280 nan 0.000 0.493 152 N N 0.207 118.975 118.700 0.113 0.000 2.471 152 N HA 0.388 5.137 4.740 0.016 0.000 0.288 152 N C 0.728 176.271 175.510 0.056 0.000 1.220 152 N CA -0.490 52.588 53.050 0.046 0.000 0.893 152 N CB 1.921 40.419 38.487 0.018 0.000 1.256 152 N HN 0.610 nan 8.380 nan 0.000 0.534 153 I N 0.900 121.490 120.570 0.033 0.000 2.248 153 I HA -0.318 3.862 4.170 0.016 0.000 0.248 153 I C 1.734 177.867 176.117 0.025 0.000 1.107 153 I CA 1.213 62.530 61.300 0.028 0.000 1.373 153 I CB -0.330 37.685 38.000 0.024 0.000 1.055 153 I HN 0.545 nan 8.210 nan 0.000 0.418 154 N N 0.845 119.561 118.700 0.026 0.000 2.571 154 N HA -0.154 4.596 4.740 0.016 0.000 0.189 154 N C 0.816 176.342 175.510 0.028 0.000 1.154 154 N CA 0.792 53.856 53.050 0.023 0.000 0.907 154 N CB -0.444 38.054 38.487 0.019 0.000 0.977 154 N HN 0.509 nan 8.380 nan 0.000 0.449 155 E N -0.121 120.104 120.200 0.043 0.000 2.603 155 E HA 0.228 4.588 4.350 0.016 0.000 0.211 155 E C 1.211 177.800 176.600 -0.020 0.000 0.995 155 E CA -0.293 56.139 56.400 0.054 0.000 0.990 155 E CB 0.275 30.081 29.700 0.176 0.000 1.036 155 E HN 0.186 nan 8.360 nan 0.000 0.475 156 L N 0.934 122.139 121.223 -0.030 0.000 2.021 156 L HA -0.294 4.056 4.340 0.016 0.000 0.215 156 L C 1.481 178.292 176.870 -0.098 0.000 1.074 156 L CA 1.824 56.623 54.840 -0.068 0.000 0.760 156 L CB -0.471 41.574 42.059 -0.024 0.000 0.889 156 L HN 0.251 nan 8.230 nan 0.000 0.433 157 N N -0.802 117.859 118.700 -0.064 0.000 2.512 157 N HA -0.131 4.618 4.740 0.016 0.000 0.183 157 N C 1.364 176.822 175.510 -0.087 0.000 1.073 157 N CA 0.556 53.566 53.050 -0.066 0.000 0.911 157 N CB 0.093 38.557 38.487 -0.039 0.000 0.964 157 N HN 0.426 nan 8.380 nan 0.000 0.447 158 E N 0.286 120.424 120.200 -0.102 0.000 2.400 158 E HA 0.101 4.461 4.350 0.016 0.000 0.195 158 E C -0.027 176.445 176.600 -0.213 0.000 1.012 158 E CA 0.002 56.347 56.400 -0.093 0.000 0.875 158 E CB 0.436 30.139 29.700 0.005 0.000 0.859 158 E HN 0.376 nan 8.360 nan 0.000 0.498 159 I N 4.686 125.005 120.570 -0.418 0.000 2.587 159 I HA 0.040 4.220 4.170 0.016 0.000 0.284 159 I C -1.924 174.002 176.117 -0.317 0.000 1.134 159 I CA -1.622 59.301 61.300 -0.629 0.000 1.410 159 I CB 0.029 37.609 38.000 -0.700 0.000 1.392 159 I HN -0.161 nan 8.210 nan 0.000 0.545 160 P HA 0.183 nan 4.420 nan 0.000 0.276 160 P C -1.063 176.121 177.300 -0.194 0.000 1.230 160 P CA -0.439 62.564 63.100 -0.161 0.000 0.776 160 P CB 0.826 32.473 31.700 -0.087 0.000 0.888 161 K N 4.120 124.363 120.400 -0.261 0.000 2.143 161 K HA 0.273 4.602 4.320 0.016 0.000 0.272 161 K C -1.363 175.032 176.600 -0.342 0.000 1.001 161 K CA -1.575 54.468 56.287 -0.407 0.000 0.915 161 K CB 0.808 32.856 32.500 -0.753 0.000 1.047 161 K HN 0.362 nan 8.250 nan 0.000 0.458 162 P HA -0.038 nan 4.420 nan 0.000 0.253 162 P C -1.243 176.089 177.300 0.052 0.000 1.260 162 P CA 0.401 63.457 63.100 -0.073 0.000 0.800 162 P CB 0.007 31.687 31.700 -0.033 0.000 1.162 163 Y N -3.403 116.908 120.300 0.017 0.000 2.524 163 Y HA 0.570 5.129 4.550 0.016 0.000 0.347 163 Y C 1.037 176.991 175.900 0.091 0.000 1.005 163 Y CA -1.366 56.805 58.100 0.118 0.000 1.025 163 Y CB 1.140 39.681 38.460 0.133 0.000 1.275 163 Y HN -0.434 nan 8.280 nan 0.000 0.460 164 K N 1.525 122.079 120.400 0.255 0.000 2.202 164 K HA 0.455 4.785 4.320 0.016 0.000 0.201 164 K C 0.248 176.959 176.600 0.186 0.000 1.051 164 K CA 0.750 57.119 56.287 0.137 0.000 0.977 164 K CB 0.170 32.733 32.500 0.105 0.000 0.792 164 K HN 1.069 nan 8.250 nan 0.000 0.469 165 G N -0.247 108.710 108.800 0.262 0.000 2.704 165 G HA2 0.506 4.476 3.960 0.016 0.000 0.293 165 G HA3 0.506 4.476 3.960 0.016 0.000 0.293 165 G C -1.886 173.117 174.900 0.172 0.000 1.421 165 G CA -0.554 44.655 45.100 0.181 0.000 0.870 165 G HN -0.052 nan 8.290 nan 0.000 0.492 166 V N 0.709 120.650 119.914 0.046 0.000 2.623 166 V HA 0.557 4.687 4.120 0.016 0.000 0.304 166 V C -0.451 175.557 176.094 -0.143 0.000 1.054 166 V CA -0.904 61.360 62.300 -0.060 0.000 0.882 166 V CB 1.930 33.636 31.823 -0.197 0.000 1.002 166 V HN 0.754 nan 8.190 nan 0.000 0.424 167 K N 2.554 122.840 120.400 -0.191 0.000 2.318 167 K HA 0.859 5.188 4.320 0.016 0.000 0.249 167 K C -1.427 175.051 176.600 -0.203 0.000 0.942 167 K CA -0.786 55.325 56.287 -0.294 0.000 0.808 167 K CB 2.858 34.949 32.500 -0.681 0.000 1.189 167 K HN 0.419 nan 8.250 nan 0.000 0.428 168 V N 4.047 123.894 119.914 -0.110 0.000 2.876 168 V HA 0.752 4.881 4.120 0.016 0.000 0.312 168 V C -1.845 174.307 176.094 0.096 0.000 1.085 168 V CA -0.597 61.534 62.300 -0.282 0.000 0.945 168 V CB 1.375 32.844 31.823 -0.590 0.000 1.017 168 V HN 0.716 nan 8.190 nan 0.000 0.428 169 F N 4.459 124.355 119.950 -0.090 0.000 2.643 169 F HA 0.823 5.362 4.527 0.020 0.000 0.314 169 F C -1.721 173.967 175.800 -0.185 0.000 1.096 169 F CA -1.369 56.576 58.000 -0.092 0.000 0.953 169 F CB 1.809 40.735 39.000 -0.124 0.000 1.345 169 F HN 0.560 nan 8.300 nan 0.000 0.468 170 L N 2.548 123.846 121.223 0.125 0.000 2.381 170 L HA 0.731 5.080 4.340 0.016 0.000 0.274 170 L C -1.424 175.454 176.870 0.013 0.000 0.988 170 L CA -0.397 54.420 54.840 -0.038 0.000 0.824 170 L CB 1.768 43.691 42.059 -0.227 0.000 1.263 170 L HN 0.938 nan 8.230 nan 0.000 0.410 171 Q N 2.470 122.297 119.800 0.045 0.000 2.522 171 Q HA 0.334 4.683 4.340 0.016 0.000 0.285 171 Q C -1.817 174.180 176.000 -0.005 0.000 0.982 171 Q CA -0.583 55.192 55.803 -0.047 0.000 0.805 171 Q CB 2.228 30.945 28.738 -0.034 0.000 1.457 171 Q HN 0.603 nan 8.270 nan 0.000 0.394 172 D N 2.101 122.463 120.400 -0.063 0.000 2.414 172 D HA 0.017 4.666 4.640 0.016 0.000 0.242 172 D C 0.482 176.745 176.300 -0.062 0.000 1.129 172 D CA 0.066 54.104 54.000 0.063 0.000 0.885 172 D CB 1.193 41.966 40.800 -0.044 0.000 1.198 172 D HN 0.555 nan 8.370 nan 0.000 0.437 173 K N 3.330 123.776 120.400 0.077 0.000 2.032 173 K HA -0.149 4.181 4.320 0.016 0.000 0.209 173 K C 2.201 178.615 176.600 -0.309 0.000 1.048 173 K CA 1.232 57.502 56.287 -0.028 0.000 0.927 173 K CB -0.155 32.396 32.500 0.085 0.000 0.712 173 K HN 0.708 nan 8.250 nan 0.000 0.441 174 W N 0.883 121.863 121.300 -0.533 0.000 2.350 174 W HA -0.153 4.516 4.660 0.015 0.000 0.289 174 W C 1.300 177.638 176.519 -0.301 0.000 1.215 174 W CA 0.642 57.438 57.345 -0.915 0.000 1.236 174 W CB -0.902 28.197 29.460 -0.603 0.000 1.130 174 W HN -0.115 nan 8.180 nan 0.000 0.541 175 V N 3.276 122.568 119.914 -1.036 0.000 2.427 175 V HA -0.292 3.838 4.120 0.016 0.000 0.248 175 V C 2.435 178.275 176.094 -0.422 0.000 1.051 175 V CA 2.412 64.124 62.300 -0.980 0.000 1.048 175 V CB -0.757 30.472 31.823 -0.991 0.000 0.666 175 V HN 0.376 nan 8.190 nan 0.000 0.456 176 I N -1.451 118.949 120.570 -0.285 0.000 3.883 176 I HA 0.489 4.668 4.170 0.016 0.000 0.326 176 I C 1.017 177.134 176.117 -0.000 0.000 1.283 176 I CA -0.186 61.019 61.300 -0.157 0.000 1.161 176 I CB -0.270 37.718 38.000 -0.020 0.000 1.012 176 I HN 0.073 nan 8.210 nan 0.000 0.421 177 A N 1.692 124.537 122.820 0.042 0.000 2.462 177 A HA 0.630 4.960 4.320 0.016 0.000 0.243 177 A C 0.626 178.424 177.584 0.357 0.000 1.076 177 A CA 0.363 52.540 52.037 0.233 0.000 0.773 177 A CB -0.013 19.150 19.000 0.272 0.000 1.010 177 A HN 0.503 nan 8.150 nan 0.000 0.493 178 G N -0.226 108.789 108.800 0.358 0.000 2.795 178 G HA2 0.490 4.459 3.960 0.016 0.000 0.267 178 G HA3 0.490 4.459 3.960 0.016 0.000 0.267 178 G C -0.076 175.036 174.900 0.353 0.000 1.362 178 G CA 0.287 45.522 45.100 0.225 0.000 1.048 178 G HN 0.704 nan 8.290 nan 0.000 0.547 179 D N -1.535 118.914 120.400 0.081 0.000 2.433 179 D HA 0.123 4.772 4.640 0.016 0.000 0.211 179 D C 0.486 176.905 176.300 0.199 0.000 1.114 179 D CA -0.029 53.907 54.000 -0.107 0.000 0.837 179 D CB 0.127 40.693 40.800 -0.390 0.000 0.984 179 D HN 0.184 nan 8.370 nan 0.000 0.505 180 L N 0.692 122.110 121.223 0.325 0.000 2.342 180 L HA 0.699 5.049 4.340 0.016 0.000 0.271 180 L C 0.335 177.455 176.870 0.417 0.000 1.008 180 L CA -1.599 53.442 54.840 0.335 0.000 0.818 180 L CB 1.922 44.114 42.059 0.221 0.000 1.296 180 L HN -0.118 nan 8.230 nan 0.000 0.427 181 A N 1.156 124.223 122.820 0.412 0.000 2.483 181 A HA 0.384 4.714 4.320 0.016 0.000 0.238 181 A C 1.134 178.838 177.584 0.199 0.000 1.070 181 A CA 0.455 52.693 52.037 0.335 0.000 0.770 181 A CB 0.331 19.605 19.000 0.457 0.000 1.008 181 A HN 0.981 nan 8.150 nan 0.000 0.497 182 G N -0.042 108.830 108.800 0.120 0.000 2.838 182 G HA2 0.369 4.339 3.960 0.016 0.000 0.210 182 G HA3 0.369 4.339 3.960 0.016 0.000 0.210 182 G C 0.467 175.418 174.900 0.085 0.000 1.153 182 G CA 0.972 46.124 45.100 0.087 0.000 0.778 182 G HN 1.602 nan 8.290 nan 0.000 0.539 183 S N -2.427 113.337 115.700 0.108 0.000 2.565 183 S HA 0.647 5.126 4.470 0.016 0.000 0.269 183 S C 0.558 175.229 174.600 0.118 0.000 1.153 183 S CA 0.067 58.319 58.200 0.087 0.000 0.835 183 S CB 1.395 64.624 63.200 0.049 0.000 1.122 183 S HN 0.292 nan 8.310 nan 0.000 0.462 184 G N 1.856 110.710 108.800 0.090 0.000 2.682 184 G HA2 0.046 4.016 3.960 0.016 0.000 0.221 184 G HA3 0.046 4.016 3.960 0.016 0.000 0.221 184 G C 1.109 176.044 174.900 0.057 0.000 1.386 184 G CA 0.586 45.745 45.100 0.098 0.000 0.909 184 G HN 0.846 nan 8.290 nan 0.000 0.558 185 N N 1.274 119.991 118.700 0.030 0.000 2.348 185 N HA -0.109 4.641 4.740 0.016 0.000 0.185 185 N C 1.635 177.129 175.510 -0.026 0.000 1.019 185 N CA 2.134 55.187 53.050 0.004 0.000 0.880 185 N CB -1.070 37.420 38.487 0.005 0.000 0.965 185 N HN 0.389 nan 8.380 nan 0.000 0.437 186 T N -3.851 110.685 114.554 -0.029 0.000 3.145 186 T HA 0.086 4.445 4.350 0.016 0.000 0.255 186 T C 0.268 174.884 174.700 -0.140 0.000 1.039 186 T CA 0.103 62.163 62.100 -0.066 0.000 0.928 186 T CB -1.354 67.494 68.868 -0.034 0.000 1.029 186 T HN 0.391 nan 8.240 nan 0.000 0.554 187 T N 0.828 115.287 114.554 -0.159 0.000 3.151 187 T HA -0.243 4.117 4.350 0.016 0.000 0.438 187 T C -0.239 174.193 174.700 -0.448 0.000 0.772 187 T CA 0.335 62.200 62.100 -0.391 0.000 2.200 187 T CB -2.361 66.037 68.868 -0.783 0.000 1.653 187 T HN 0.685 nan 8.240 nan 0.000 0.581 188 N N 0.693 119.341 118.700 -0.086 0.000 2.430 188 N HA 0.521 5.271 4.740 0.016 0.000 0.298 188 N C 0.392 175.899 175.510 -0.006 0.000 1.130 188 N CA -0.942 52.071 53.050 -0.063 0.000 0.894 188 N CB 1.221 39.691 38.487 -0.028 0.000 1.209 188 N HN 0.452 nan 8.380 nan 0.000 0.503 189 I N 0.905 121.335 120.570 -0.233 0.000 2.588 189 I HA 0.113 4.292 4.170 0.016 0.000 0.283 189 I C 1.221 177.167 176.117 -0.285 0.000 1.119 189 I CA -0.052 60.818 61.300 -0.716 0.000 1.419 189 I CB 0.758 38.261 38.000 -0.828 0.000 1.394 189 I HN 0.429 nan 8.210 nan 0.000 0.562 190 G N 3.838 112.531 108.800 -0.178 0.000 2.389 190 G HA2 0.497 4.467 3.960 0.016 0.000 0.317 190 G HA3 0.497 4.467 3.960 0.016 0.000 0.317 190 G C -0.240 174.741 174.900 0.136 0.000 1.137 190 G CA -0.442 44.694 45.100 0.060 0.000 0.870 190 G HN 0.676 nan 8.290 nan 0.000 0.496 191 S N 0.760 116.590 115.700 0.216 0.000 2.713 191 S HA 0.597 5.077 4.470 0.016 0.000 0.277 191 S C 0.760 175.505 174.600 0.241 0.000 1.168 191 S CA -0.747 57.624 58.200 0.284 0.000 0.994 191 S CB 0.643 64.149 63.200 0.510 0.000 1.054 191 S HN 0.946 nan 8.310 nan 0.000 0.555 192 I N -0.870 119.796 120.570 0.160 0.000 2.836 192 I HA 0.308 4.487 4.170 0.016 0.000 0.285 192 I C 0.041 176.271 176.117 0.189 0.000 1.174 192 I CA -0.326 61.003 61.300 0.049 0.000 1.405 192 I CB 0.058 37.945 38.000 -0.188 0.000 1.385 192 I HN 0.707 nan 8.210 nan 0.000 0.594 193 H N 4.418 123.500 119.070 0.020 0.000 2.685 193 H HA 0.793 5.359 4.556 0.017 0.000 0.286 193 H C -0.668 174.639 175.328 -0.035 0.000 1.102 193 H CA -0.183 55.888 56.048 0.038 0.000 1.254 193 H CB 0.362 30.129 29.762 0.008 0.000 1.397 193 H HN 0.894 nan 8.280 nan 0.000 0.473 194 A N 4.239 127.047 122.820 -0.020 0.000 2.529 194 A HA 0.406 4.735 4.320 0.016 0.000 0.296 194 A C -1.064 176.495 177.584 -0.042 0.000 1.205 194 A CA -0.834 51.096 52.037 -0.179 0.000 0.671 194 A CB 1.014 19.864 19.000 -0.249 0.000 1.301 194 A HN 0.707 nan 8.150 nan 0.000 0.450 195 H N -0.485 118.627 119.070 0.071 0.000 2.547 195 H HA 0.198 4.764 4.556 0.017 0.000 0.362 195 H C 0.738 176.262 175.328 0.326 0.000 1.181 195 H CA 0.731 56.875 56.048 0.159 0.000 1.376 195 H CB 0.679 30.484 29.762 0.072 0.000 1.488 195 H HN 0.784 nan 8.280 nan 0.000 0.583 196 Y N 2.845 123.352 120.300 0.345 0.000 2.139 196 Y HA -0.346 4.212 4.550 0.014 0.000 0.282 196 Y C 2.433 178.466 175.900 0.221 0.000 1.179 196 Y CA 2.414 60.698 58.100 0.307 0.000 1.161 196 Y CB 0.005 38.579 38.460 0.191 0.000 0.970 196 Y HN 0.651 nan 8.280 nan 0.000 0.511 197 K N -0.552 119.894 120.400 0.077 0.000 2.152 197 K HA -0.193 4.137 4.320 0.016 0.000 0.206 197 K C 1.462 177.950 176.600 -0.186 0.000 1.048 197 K CA 1.923 58.141 56.287 -0.115 0.000 0.933 197 K CB -0.446 32.054 32.500 0.000 0.000 0.721 197 K HN 0.287 nan 8.250 nan 0.000 0.447 198 D N 0.326 120.646 120.400 -0.135 0.000 2.219 198 D HA -0.098 4.552 4.640 0.016 0.000 0.205 198 D C 1.684 177.703 176.300 -0.467 0.000 0.970 198 D CA 0.994 54.827 54.000 -0.278 0.000 0.851 198 D CB -0.163 40.458 40.800 -0.299 0.000 0.943 198 D HN 0.263 nan 8.370 nan 0.000 0.488 199 F N 0.664 120.330 119.950 -0.474 0.000 2.187 199 F HA -0.106 4.433 4.527 0.021 0.000 0.295 199 F C 2.547 177.858 175.800 -0.815 0.000 1.091 199 F CA 0.383 57.915 58.000 -0.779 0.000 1.308 199 F CB -0.622 37.597 39.000 -1.302 0.000 1.030 199 F HN -0.199 nan 8.300 nan 0.000 0.487 200 V N 0.089 119.658 119.914 -0.574 0.000 2.295 200 V HA -0.275 3.855 4.120 0.016 0.000 0.246 200 V C 2.030 177.943 176.094 -0.302 0.000 1.049 200 V CA 2.063 64.105 62.300 -0.429 0.000 1.024 200 V CB -0.569 30.993 31.823 -0.434 0.000 0.648 200 V HN 0.329 nan 8.190 nan 0.000 0.447 201 E N -0.211 119.820 120.200 -0.281 0.000 2.274 201 E HA 0.096 4.456 4.350 0.016 0.000 0.194 201 E C 1.525 177.984 176.600 -0.235 0.000 0.996 201 E CA 0.617 56.886 56.400 -0.218 0.000 0.840 201 E CB -0.055 29.537 29.700 -0.180 0.000 0.772 201 E HN 0.675 nan 8.360 nan 0.000 0.491 202 G N 2.216 110.835 108.800 -0.302 0.000 2.212 202 G HA2 -0.285 3.684 3.960 0.016 0.000 0.255 202 G HA3 -0.285 3.684 3.960 0.016 0.000 0.255 202 G C -0.146 174.579 174.900 -0.290 0.000 1.062 202 G CA -0.074 44.832 45.100 -0.322 0.000 0.815 202 G HN 0.114 nan 8.290 nan 0.000 0.497 203 K N 1.001 121.227 120.400 -0.290 0.000 2.307 203 K HA 0.406 4.736 4.320 0.016 0.000 0.240 203 K C 1.361 177.809 176.600 -0.253 0.000 1.214 203 K CA 0.281 56.429 56.287 -0.231 0.000 1.149 203 K CB 0.518 32.898 32.500 -0.199 0.000 1.668 203 K HN 0.388 nan 8.250 nan 0.000 0.314 204 G N 0.651 109.312 108.800 -0.232 0.000 2.543 204 G HA2 0.305 4.274 3.960 0.016 0.000 0.267 204 G HA3 0.305 4.274 3.960 0.016 0.000 0.267 204 G C 0.827 175.640 174.900 -0.146 0.000 1.406 204 G CA -0.597 44.382 45.100 -0.201 0.000 1.048 204 G HN 0.494 nan 8.290 nan 0.000 0.548 205 I N -3.896 116.577 120.570 -0.162 0.000 4.139 205 I HA 0.477 4.657 4.170 0.016 0.000 0.320 205 I C -0.203 175.781 176.117 -0.222 0.000 1.290 205 I CA -0.355 60.799 61.300 -0.242 0.000 1.253 205 I CB 0.297 38.057 38.000 -0.401 0.000 1.122 205 I HN 0.029 nan 8.210 nan 0.000 0.421 206 F N 2.844 122.872 119.950 0.131 0.000 2.399 206 F HA 0.256 4.791 4.527 0.014 0.000 0.342 206 F C 1.290 177.298 175.800 0.347 0.000 1.106 206 F CA -0.101 58.049 58.000 0.250 0.000 1.196 206 F CB 0.427 39.668 39.000 0.402 0.000 1.163 206 F HN -0.080 nan 8.300 nan 0.000 0.547 207 D N -0.078 120.599 120.400 0.462 0.000 2.249 207 D HA -0.001 4.649 4.640 0.016 0.000 0.205 207 D C 0.467 176.935 176.300 0.281 0.000 0.962 207 D CA 0.943 55.142 54.000 0.333 0.000 0.860 207 D CB 0.251 41.180 40.800 0.215 0.000 0.955 207 D HN 0.437 nan 8.370 nan 0.000 0.505 208 S N -1.622 114.150 115.700 0.119 0.000 2.625 208 S HA 0.273 4.753 4.470 0.016 0.000 0.271 208 S C 0.555 174.717 174.600 -0.730 0.000 1.161 208 S CA -0.841 57.102 58.200 -0.428 0.000 0.820 208 S CB 2.321 65.406 63.200 -0.191 0.000 1.137 208 S HN -0.088 nan 8.310 nan 0.000 0.470 209 E N 0.181 119.622 120.200 -1.265 0.000 2.204 209 E HA -0.156 4.204 4.350 0.016 0.000 0.194 209 E C 0.563 177.065 176.600 -0.163 0.000 0.989 209 E CA 1.387 57.283 56.400 -0.840 0.000 0.824 209 E CB -0.131 29.026 29.700 -0.906 0.000 0.756 209 E HN 0.644 nan 8.360 nan 0.000 0.477 210 D N 0.450 120.753 120.400 -0.161 0.000 2.178 210 D HA -0.163 4.486 4.640 0.016 0.000 0.202 210 D C 1.671 177.979 176.300 0.013 0.000 0.974 210 D CA 0.799 54.782 54.000 -0.028 0.000 0.841 210 D CB -0.088 40.705 40.800 -0.012 0.000 0.953 210 D HN 0.360 nan 8.370 nan 0.000 0.478 211 E N -0.331 119.891 120.200 0.036 0.000 2.107 211 E HA -0.150 4.209 4.350 0.016 0.000 0.191 211 E C 1.973 178.494 176.600 -0.132 0.000 0.982 211 E CA 0.295 56.771 56.400 0.127 0.000 0.809 211 E CB -0.092 29.797 29.700 0.314 0.000 0.756 211 E HN 0.182 nan 8.360 nan 0.000 0.459 212 F N 1.449 121.107 119.950 -0.486 0.000 2.069 212 F HA -0.193 4.342 4.527 0.013 0.000 0.298 212 F C 1.812 177.422 175.800 -0.317 0.000 1.113 212 F CA 1.451 58.864 58.000 -0.979 0.000 1.214 212 F CB -0.454 38.256 39.000 -0.483 0.000 0.978 212 F HN -0.015 nan 8.300 nan 0.000 0.474 213 L N 0.158 121.091 121.223 -0.483 0.000 2.017 213 L HA -0.216 4.134 4.340 0.016 0.000 0.208 213 L C 2.285 179.022 176.870 -0.222 0.000 1.073 213 L CA 1.914 56.501 54.840 -0.422 0.000 0.745 213 L CB -0.872 41.139 42.059 -0.079 0.000 0.894 213 L HN 0.203 nan 8.230 nan 0.000 0.432 214 D N -0.943 119.401 120.400 -0.094 0.000 2.117 214 D HA -0.272 4.377 4.640 0.016 0.000 0.197 214 D C 2.045 178.331 176.300 -0.023 0.000 0.987 214 D CA 1.187 55.209 54.000 0.037 0.000 0.829 214 D CB -0.070 40.847 40.800 0.196 0.000 0.961 214 D HN 0.276 nan 8.370 nan 0.000 0.460 215 Y N -0.650 119.397 120.300 -0.422 0.000 2.097 215 Y HA -0.177 4.382 4.550 0.014 0.000 0.282 215 Y C 1.752 177.366 175.900 -0.477 0.000 1.152 215 Y CA 1.864 59.548 58.100 -0.693 0.000 1.136 215 Y CB -0.542 37.404 38.460 -0.857 0.000 0.975 215 Y HN 0.090 nan 8.280 nan 0.000 0.498 216 W N 0.068 121.281 121.300 -0.146 0.000 2.584 216 W HA 0.032 4.706 4.660 0.024 0.000 0.264 216 W C 2.350 178.754 176.519 -0.192 0.000 1.264 216 W CA 0.679 57.885 57.345 -0.232 0.000 1.306 216 W CB -0.095 29.136 29.460 -0.382 0.000 1.110 216 W HN -0.142 nan 8.180 nan 0.000 0.606 217 R N 0.067 120.570 120.500 0.005 0.000 2.236 217 R HA -0.015 4.335 4.340 0.016 0.000 0.208 217 R C 0.982 177.300 176.300 0.030 0.000 1.036 217 R CA 0.813 56.923 56.100 0.016 0.000 1.001 217 R CB -0.190 30.109 30.300 -0.001 0.000 0.896 217 R HN 0.200 nan 8.270 nan 0.000 0.464 218 N N -0.690 118.013 118.700 0.005 0.000 2.177 218 N HA -0.036 4.714 4.740 0.016 0.000 0.218 218 N C -0.920 174.425 175.510 -0.275 0.000 1.182 218 N CA -0.092 52.940 53.050 -0.030 0.000 0.882 218 N CB 0.694 39.262 38.487 0.135 0.000 1.052 218 N HN 0.090 nan 8.380 nan 0.000 0.519 219 Y N 2.927 122.939 120.300 -0.481 0.000 2.402 219 Y HA 0.029 4.589 4.550 0.017 0.000 0.333 219 Y C 0.489 176.095 175.900 -0.490 0.000 1.076 219 Y CA -0.000 57.641 58.100 -0.765 0.000 1.299 219 Y CB 0.445 38.369 38.460 -0.894 0.000 1.197 219 Y HN -0.086 nan 8.280 nan 0.000 0.517 220 E N 5.732 125.450 120.200 -0.804 0.000 2.343 220 E HA 0.111 4.470 4.350 0.016 0.000 0.269 220 E C 0.772 177.176 176.600 -0.326 0.000 1.047 220 E CA -0.254 55.873 56.400 -0.454 0.000 0.874 220 E CB 0.955 30.379 29.700 -0.460 0.000 1.033 220 E HN 0.821 nan 8.360 nan 0.000 0.409 221 R N 0.276 120.763 120.500 -0.021 0.000 2.152 221 R HA -0.061 4.289 4.340 0.016 0.000 0.232 221 R C 1.085 177.414 176.300 0.048 0.000 1.117 221 R CA 1.235 57.418 56.100 0.139 0.000 0.981 221 R CB -0.120 30.252 30.300 0.120 0.000 0.870 221 R HN 0.582 nan 8.270 nan 0.000 0.451 222 T N -3.615 110.896 114.554 -0.070 0.000 2.916 222 T HA 0.197 4.557 4.350 0.016 0.000 0.292 222 T C 1.003 175.621 174.700 -0.136 0.000 1.055 222 T CA -0.485 61.578 62.100 -0.063 0.000 1.009 222 T CB 1.946 70.789 68.868 -0.041 0.000 1.118 222 T HN 0.016 nan 8.240 nan 0.000 0.497 223 S N 0.335 115.979 115.700 -0.094 0.000 2.419 223 S HA -0.211 4.268 4.470 0.016 0.000 0.233 223 S C 1.810 176.341 174.600 -0.115 0.000 1.016 223 S CA 1.048 59.181 58.200 -0.112 0.000 0.974 223 S CB -0.708 62.459 63.200 -0.055 0.000 0.786 223 S HN 0.777 nan 8.310 nan 0.000 0.492 224 Q N 1.005 120.751 119.800 -0.089 0.000 2.050 224 Q HA -0.048 4.302 4.340 0.016 0.000 0.202 224 Q C 2.179 178.114 176.000 -0.108 0.000 0.980 224 Q CA 1.591 57.347 55.803 -0.079 0.000 0.840 224 Q CB -0.251 28.453 28.738 -0.056 0.000 0.898 224 Q HN 0.666 nan 8.270 nan 0.000 0.424 225 L N -0.078 121.064 121.223 -0.135 0.000 2.217 225 L HA -0.076 4.274 4.340 0.016 0.000 0.211 225 L C 2.500 179.215 176.870 -0.259 0.000 1.107 225 L CA 0.674 55.412 54.840 -0.170 0.000 0.783 225 L CB -0.212 41.748 42.059 -0.166 0.000 0.919 225 L HN 0.148 nan 8.230 nan 0.000 0.442 226 R N -0.511 119.802 120.500 -0.311 0.000 2.200 226 R HA -0.028 4.321 4.340 0.016 0.000 0.208 226 R C 1.856 177.982 176.300 -0.290 0.000 1.033 226 R CA 0.211 56.054 56.100 -0.427 0.000 1.000 226 R CB -0.173 29.817 30.300 -0.517 0.000 0.906 226 R HN 0.324 nan 8.270 nan 0.000 0.462 227 N N 1.912 120.500 118.700 -0.186 0.000 2.060 227 N HA -0.192 4.557 4.740 0.016 0.000 0.195 227 N C 1.060 176.512 175.510 -0.097 0.000 1.028 227 N CA 1.898 54.879 53.050 -0.115 0.000 0.861 227 N CB -0.262 38.177 38.487 -0.080 0.000 1.029 227 N HN 0.373 nan 8.380 nan 0.000 0.428 228 D N -0.945 119.392 120.400 -0.106 0.000 2.328 228 D HA 0.040 4.690 4.640 0.016 0.000 0.221 228 D C 1.146 177.397 176.300 -0.081 0.000 1.072 228 D CA 0.368 54.330 54.000 -0.063 0.000 0.850 228 D CB 0.381 41.156 40.800 -0.040 0.000 0.922 228 D HN 0.234 nan 8.370 nan 0.000 0.516 229 K N -0.892 119.382 120.400 -0.210 0.000 3.934 229 K HA 0.235 4.565 4.320 0.016 0.000 0.239 229 K C -0.800 175.609 176.600 -0.318 0.000 1.230 229 K CA -0.243 55.814 56.287 -0.383 0.000 1.588 229 K CB 0.785 32.888 32.500 -0.662 0.000 2.333 229 K HN 0.101 nan 8.250 nan 0.000 0.482 230 Y N -1.195 118.827 120.300 -0.464 0.000 2.519 230 Y HA 0.475 5.034 4.550 0.015 0.000 0.336 230 Y C -0.541 175.191 175.900 -0.280 0.000 1.089 230 Y CA -1.020 56.897 58.100 -0.305 0.000 1.025 230 Y CB 0.941 39.237 38.460 -0.273 0.000 1.318 230 Y HN 0.188 nan 8.280 nan 0.000 0.452 231 N N 1.412 120.140 118.700 0.048 0.000 2.181 231 N HA 0.075 4.824 4.740 0.016 0.000 0.207 231 N C -1.018 174.637 175.510 0.242 0.000 1.182 231 N CA 0.289 53.364 53.050 0.043 0.000 0.893 231 N CB 0.454 38.946 38.487 0.008 0.000 1.032 231 N HN 0.905 nan 8.380 nan 0.000 0.513 232 N N -1.125 117.772 118.700 0.328 0.000 3.020 232 N HA 0.118 4.868 4.740 0.016 0.000 0.248 232 N C 0.312 176.027 175.510 0.342 0.000 1.480 232 N CA -0.693 52.538 53.050 0.303 0.000 0.874 232 N CB 0.535 39.110 38.487 0.147 0.000 1.433 232 N HN -0.280 nan 8.380 nan 0.000 0.530 233 I N 0.330 120.969 120.570 0.116 0.000 2.264 233 I HA -0.154 4.025 4.170 0.016 0.000 0.248 233 I C 1.565 177.778 176.117 0.160 0.000 1.111 233 I CA 1.719 63.059 61.300 0.067 0.000 1.382 233 I CB -0.606 37.253 38.000 -0.235 0.000 1.060 233 I HN 0.632 nan 8.210 nan 0.000 0.418 234 S N 0.238 115.997 115.700 0.098 0.000 2.356 234 S HA -0.204 4.275 4.470 0.016 0.000 0.223 234 S C 1.851 176.519 174.600 0.113 0.000 1.032 234 S CA 1.614 59.864 58.200 0.083 0.000 1.005 234 S CB -0.440 62.789 63.200 0.049 0.000 0.867 234 S HN 0.559 nan 8.310 nan 0.000 0.449 235 E N -0.163 120.123 120.200 0.144 0.000 2.153 235 E HA -0.176 4.184 4.350 0.016 0.000 0.194 235 E C 1.839 178.548 176.600 0.182 0.000 0.988 235 E CA 1.096 57.592 56.400 0.160 0.000 0.811 235 E CB -0.225 29.577 29.700 0.170 0.000 0.746 235 E HN 0.689 nan 8.360 nan 0.000 0.466 236 Y N 1.708 122.009 120.300 0.001 0.000 2.163 236 Y HA -0.143 4.418 4.550 0.018 0.000 0.288 236 Y C 2.112 178.048 175.900 0.060 0.000 1.136 236 Y CA 1.484 59.420 58.100 -0.274 0.000 1.147 236 Y CB 0.007 38.184 38.460 -0.472 0.000 0.987 236 Y HN -0.201 nan 8.280 nan 0.000 0.509 237 R N 0.173 120.676 120.500 0.004 0.000 2.096 237 R HA -0.150 4.200 4.340 0.016 0.000 0.235 237 R C 1.877 178.171 176.300 -0.010 0.000 1.127 237 R CA 1.377 57.446 56.100 -0.052 0.000 0.968 237 R CB -0.308 30.040 30.300 0.079 0.000 0.861 237 R HN 0.407 nan 8.270 nan 0.000 0.440 238 N N -0.050 118.679 118.700 0.049 0.000 2.142 238 N HA -0.196 4.554 4.740 0.016 0.000 0.186 238 N C 1.284 176.881 175.510 0.147 0.000 1.023 238 N CA 0.977 54.076 53.050 0.082 0.000 0.852 238 N CB -0.400 38.131 38.487 0.073 0.000 0.998 238 N HN 0.317 nan 8.380 nan 0.000 0.424 239 W N 1.964 123.219 121.300 -0.076 0.000 2.358 239 W HA -0.030 4.641 4.660 0.018 0.000 0.303 239 W C 1.762 178.200 176.519 -0.134 0.000 1.208 239 W CA 0.840 58.140 57.345 -0.076 0.000 1.274 239 W CB -0.168 29.259 29.460 -0.055 0.000 1.138 239 W HN -0.100 nan 8.180 nan 0.000 0.515 240 I N -0.165 120.276 120.570 -0.214 0.000 2.252 240 I HA -0.288 3.891 4.170 0.016 0.000 0.245 240 I C 2.217 178.202 176.117 -0.221 0.000 1.102 240 I CA 1.520 62.596 61.300 -0.374 0.000 1.385 240 I CB -1.794 35.980 38.000 -0.376 0.000 1.064 240 I HN 0.088 nan 8.210 nan 0.000 0.414 241 Y N 2.259 122.445 120.300 -0.191 0.000 2.165 241 Y HA -0.221 4.339 4.550 0.016 0.000 0.286 241 Y C 2.600 178.418 175.900 -0.137 0.000 1.155 241 Y CA 1.796 59.818 58.100 -0.129 0.000 1.164 241 Y CB -0.176 38.239 38.460 -0.075 0.000 0.978 241 Y HN 0.058 nan 8.280 nan 0.000 0.513 242 R N -0.460 120.018 120.500 -0.036 0.000 2.323 242 R HA 0.120 4.469 4.340 0.016 0.000 0.198 242 R C 1.067 177.232 176.300 -0.224 0.000 0.988 242 R CA 0.707 56.746 56.100 -0.101 0.000 1.041 242 R CB -0.164 30.131 30.300 -0.010 0.000 0.926 242 R HN 0.555 nan 8.270 nan 0.000 0.476 243 G N 1.554 110.159 108.800 -0.324 0.000 2.131 243 G HA2 -0.292 3.677 3.960 0.016 0.000 0.201 243 G HA3 -0.292 3.677 3.960 0.016 0.000 0.201 243 G C -0.098 174.515 174.900 -0.479 0.000 1.000 243 G CA -0.197 44.698 45.100 -0.341 0.000 0.680 243 G HN 0.354 nan 8.290 nan 0.000 0.514 244 R N -1.370 118.618 120.500 -0.853 0.000 3.332 244 R HA -0.207 4.142 4.340 0.016 0.000 0.263 244 R C 0.642 176.536 176.300 -0.677 0.000 1.053 244 R CA 1.843 57.054 56.100 -1.481 0.000 0.705 244 R CB -1.886 27.734 30.300 -1.133 0.000 1.166 244 R HN 1.078 nan 8.270 nan 0.000 0.427 245 K N 0.000 120.153 120.400 -0.411 0.000 2.780 245 K HA 0.000 4.330 4.320 0.016 0.000 0.191 245 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 245 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543