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 3h67_1_A DATA FIRST_RESID 176 DATA SEQUENCE YSGPKLEDGK VTISFMKELM QWYKDQKKLH RKCAYQILVQ VKEVLSKLST DATA SEQUENCE LVETTLKETE KITVCGDTHG QFYDLLNIFE LNGLPSETNP YIFNGDFVDR DATA SEQUENCE GSFSVEVILT LFGFKLLYPD HFHLLRGNHE TDNMNQIYGF EGEVKAKYTA DATA SEQUENCE QMYELFSEVF EWLPLAQCIN GKVLIMHGGL FSEDGVTLDD IRKIERNRQP DATA SEQUENCE PDSGPMCDLL WSDPQPQNGR SISKRGVSCQ FGPDVTKAFL EENNLDYIIR DATA SEQUENCE SHEVKAEGYE VAHGGRCVTV FSAPNYCDQM GNKASYIHLQ GSDLRPQFHQ DATA SEQUENCE FTAVPHPNVK PMAYA 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 176 Y HA 0.000 nan 4.550 nan 0.000 0.201 176 Y C 0.000 175.940 175.900 0.066 0.000 1.272 176 Y CA 0.000 58.179 58.100 0.132 0.000 1.940 176 Y CB 0.000 38.565 38.460 0.174 0.000 1.050 177 S N 2.456 117.885 115.700 -0.451 0.000 2.754 177 S HA 0.547 5.019 4.470 0.003 0.000 0.247 177 S C 0.475 174.615 174.600 -0.766 0.000 1.031 177 S CA 0.016 57.975 58.200 -0.401 0.000 1.014 177 S CB 0.322 63.458 63.200 -0.108 0.000 0.918 177 S HN 1.010 nan 8.310 nan 0.000 0.519 178 G N 1.890 109.663 108.800 -1.711 0.000 2.525 178 G HA2 0.599 4.561 3.960 0.003 0.000 0.287 178 G HA3 0.599 4.561 3.960 0.003 0.000 0.287 178 G C -3.013 171.205 174.900 -1.136 0.000 1.350 178 G CA -2.050 41.788 45.100 -2.105 0.000 1.039 178 G HN 0.244 nan 8.290 nan 0.000 0.513 179 P HA 0.175 nan 4.420 nan 0.000 0.265 179 P C -0.580 176.744 177.300 0.040 0.000 1.193 179 P CA 0.359 63.166 63.100 -0.488 0.000 0.765 179 P CB 0.545 31.766 31.700 -0.798 0.000 0.823 180 K N 2.733 123.234 120.400 0.168 0.000 2.371 180 K HA 0.432 4.753 4.320 0.003 0.000 0.251 180 K C -0.048 176.636 176.600 0.141 0.000 0.934 180 K CA -0.929 55.477 56.287 0.197 0.000 0.798 180 K CB 1.897 34.442 32.500 0.074 0.000 1.204 180 K HN 0.376 nan 8.250 nan 0.000 0.427 181 L N 1.795 122.947 121.223 -0.118 0.000 2.467 181 L HA 0.107 4.449 4.340 0.003 0.000 0.270 181 L C 0.555 177.329 176.870 -0.161 0.000 1.205 181 L CA 0.237 54.876 54.840 -0.334 0.000 0.828 181 L CB 0.136 41.946 42.059 -0.416 0.000 1.101 181 L HN 0.387 nan 8.230 nan 0.000 0.479 182 E N 1.980 122.083 120.200 -0.162 0.000 2.109 182 E HA 0.114 4.466 4.350 0.003 0.000 0.278 182 E C -0.883 175.652 176.600 -0.108 0.000 0.954 182 E CA -0.549 55.790 56.400 -0.102 0.000 0.779 182 E CB 0.796 30.451 29.700 -0.075 0.000 1.093 182 E HN 0.469 nan 8.360 nan 0.000 0.401 183 D N 2.894 123.241 120.400 -0.087 0.000 2.708 183 D HA -0.203 4.439 4.640 0.003 0.000 0.236 183 D C 0.858 177.096 176.300 -0.104 0.000 1.146 183 D CA 1.507 55.458 54.000 -0.082 0.000 0.662 183 D CB -1.305 39.452 40.800 -0.071 0.000 1.059 183 D HN 1.025 nan 8.370 nan 0.000 0.428 184 G N -0.286 108.440 108.800 -0.123 0.000 2.168 184 G HA2 -0.365 3.596 3.960 0.003 0.000 0.257 184 G HA3 -0.365 3.596 3.960 0.003 0.000 0.257 184 G C 0.244 175.032 174.900 -0.187 0.000 0.997 184 G CA 1.017 46.031 45.100 -0.144 0.000 0.708 184 G HN 0.711 nan 8.290 nan 0.000 0.520 185 K N 0.104 120.376 120.400 -0.214 0.000 2.435 185 K HA 0.650 4.971 4.320 0.003 0.000 0.251 185 K C 0.012 176.409 176.600 -0.339 0.000 0.954 185 K CA -0.703 55.436 56.287 -0.247 0.000 0.820 185 K CB 2.196 34.588 32.500 -0.180 0.000 1.292 185 K HN 0.168 nan 8.250 nan 0.000 0.436 186 V N 2.646 122.332 119.914 -0.379 0.000 2.740 186 V HA 0.162 4.284 4.120 0.003 0.000 0.303 186 V C 0.523 176.469 176.094 -0.248 0.000 1.054 186 V CA 0.270 62.316 62.300 -0.424 0.000 1.106 186 V CB 0.808 32.421 31.823 -0.351 0.000 0.957 186 V HN 1.013 nan 8.190 nan 0.000 0.486 187 T N 1.863 116.329 114.554 -0.147 0.000 2.887 187 T HA 0.452 4.804 4.350 0.003 0.000 0.292 187 T C 0.882 175.554 174.700 -0.047 0.000 1.087 187 T CA -0.647 61.398 62.100 -0.093 0.000 1.009 187 T CB 1.544 70.382 68.868 -0.050 0.000 1.203 187 T HN 0.312 nan 8.240 nan 0.000 0.518 188 I N 1.690 122.233 120.570 -0.045 0.000 2.286 188 I HA -0.140 4.032 4.170 0.003 0.000 0.248 188 I C 2.323 178.447 176.117 0.012 0.000 1.115 188 I CA 2.504 63.809 61.300 0.007 0.000 1.392 188 I CB -0.977 37.065 38.000 0.068 0.000 1.065 188 I HN 0.917 nan 8.210 nan 0.000 0.418 189 S N 0.529 116.236 115.700 0.013 0.000 2.383 189 S HA -0.250 4.221 4.470 0.003 0.000 0.227 189 S C 2.184 176.777 174.600 -0.011 0.000 1.026 189 S CA 1.099 59.300 58.200 0.001 0.000 0.981 189 S CB -1.362 61.837 63.200 -0.000 0.000 0.818 189 S HN 0.515 nan 8.310 nan 0.000 0.472 190 F N 2.283 122.154 119.950 -0.133 0.000 2.134 190 F HA -0.028 4.501 4.527 0.003 0.000 0.299 190 F C 2.310 177.987 175.800 -0.204 0.000 1.097 190 F CA 1.602 59.501 58.000 -0.169 0.000 1.264 190 F CB -0.301 38.593 39.000 -0.177 0.000 1.001 190 F HN 0.098 nan 8.300 nan 0.000 0.479 191 M N 0.454 119.974 119.600 -0.133 0.000 2.159 191 M HA -0.184 4.298 4.480 0.003 0.000 0.263 191 M C 2.043 178.173 176.300 -0.283 0.000 1.063 191 M CA 1.597 56.685 55.300 -0.353 0.000 1.110 191 M CB -1.185 31.102 32.600 -0.521 0.000 1.374 191 M HN 0.173 nan 8.290 nan 0.000 0.411 192 K N 0.039 120.346 120.400 -0.154 0.000 2.057 192 K HA -0.125 4.196 4.320 0.003 0.000 0.206 192 K C 1.948 178.474 176.600 -0.123 0.000 1.050 192 K CA 1.126 57.367 56.287 -0.076 0.000 0.935 192 K CB -0.062 32.424 32.500 -0.024 0.000 0.715 192 K HN 0.421 nan 8.250 nan 0.000 0.439 193 E N 0.737 120.807 120.200 -0.216 0.000 2.077 193 E HA -0.218 4.133 4.350 0.003 0.000 0.193 193 E C 2.018 178.433 176.600 -0.309 0.000 0.989 193 E CA 0.940 57.191 56.400 -0.249 0.000 0.800 193 E CB -0.086 29.417 29.700 -0.328 0.000 0.746 193 E HN 0.109 nan 8.360 nan 0.000 0.452 194 L N 0.691 121.590 121.223 -0.540 0.000 2.017 194 L HA -0.167 4.175 4.340 0.003 0.000 0.208 194 L C 2.239 178.934 176.870 -0.291 0.000 1.073 194 L CA 1.661 56.149 54.840 -0.588 0.000 0.745 194 L CB -0.244 41.332 42.059 -0.804 0.000 0.894 194 L HN 0.123 nan 8.230 nan 0.000 0.432 195 M N -1.308 118.247 119.600 -0.075 0.000 2.149 195 M HA -0.240 4.242 4.480 0.003 0.000 0.261 195 M C 2.300 178.745 176.300 0.242 0.000 1.064 195 M CA 1.947 57.378 55.300 0.219 0.000 1.102 195 M CB -0.402 32.335 32.600 0.230 0.000 1.369 195 M HN 0.344 nan 8.290 nan 0.000 0.408 196 Q N 0.211 120.092 119.800 0.135 0.000 2.049 196 Q HA -0.166 4.175 4.340 0.003 0.000 0.198 196 Q C 1.874 178.000 176.000 0.211 0.000 0.971 196 Q CA 1.698 57.597 55.803 0.161 0.000 0.833 196 Q CB -0.489 28.319 28.738 0.116 0.000 0.896 196 Q HN 0.631 nan 8.270 nan 0.000 0.434 197 W N -0.258 121.002 121.300 -0.066 0.000 2.302 197 W HA -0.313 4.348 4.660 0.003 0.000 0.320 197 W C 1.382 177.945 176.519 0.072 0.000 1.241 197 W CA 1.672 58.977 57.345 -0.067 0.000 1.264 197 W CB -0.259 29.065 29.460 -0.226 0.000 1.154 197 W HN 0.279 nan 8.180 nan 0.000 0.483 198 Y N 0.598 120.982 120.300 0.140 0.000 2.242 198 Y HA -0.188 4.363 4.550 0.002 0.000 0.291 198 Y C 2.476 178.377 175.900 0.003 0.000 1.137 198 Y CA 1.593 59.640 58.100 -0.089 0.000 1.181 198 Y CB -1.423 36.785 38.460 -0.420 0.000 0.989 198 Y HN 0.025 nan 8.280 nan 0.000 0.527 199 K N 0.271 120.903 120.400 0.386 0.000 2.113 199 K HA -0.185 4.136 4.320 0.003 0.000 0.208 199 K C 0.824 177.621 176.600 0.328 0.000 1.047 199 K CA 1.958 58.481 56.287 0.393 0.000 0.928 199 K CB -0.121 32.564 32.500 0.309 0.000 0.716 199 K HN 0.123 nan 8.250 nan 0.000 0.446 200 D N 0.677 121.179 120.400 0.169 0.000 2.336 200 D HA -0.035 4.606 4.640 0.003 0.000 0.229 200 D C -0.172 176.129 176.300 0.002 0.000 1.061 200 D CA 0.450 54.482 54.000 0.054 0.000 0.875 200 D CB 0.380 41.152 40.800 -0.046 0.000 0.904 200 D HN 0.276 nan 8.370 nan 0.000 0.525 201 Q N -0.913 118.931 119.800 0.073 0.000 2.506 201 Q HA -0.191 4.151 4.340 0.003 0.000 0.268 201 Q C -0.316 175.652 176.000 -0.052 0.000 1.002 201 Q CA 0.826 56.667 55.803 0.064 0.000 1.052 201 Q CB -1.267 27.532 28.738 0.102 0.000 1.383 201 Q HN 0.349 nan 8.270 nan 0.000 0.537 202 K N 0.723 121.010 120.400 -0.188 0.000 2.132 202 K HA 0.582 4.903 4.320 0.003 0.000 0.241 202 K C -0.113 176.502 176.600 0.024 0.000 1.000 202 K CA -0.659 55.401 56.287 -0.378 0.000 0.911 202 K CB 1.198 32.884 32.500 -1.358 0.000 1.093 202 K HN -0.051 nan 8.250 nan 0.000 0.460 203 K N 1.636 122.168 120.400 0.220 0.000 2.244 203 K HA 0.260 4.581 4.320 0.003 0.000 0.260 203 K C -1.098 175.947 176.600 0.741 0.000 0.951 203 K CA -0.790 55.754 56.287 0.428 0.000 0.826 203 K CB 0.956 33.554 32.500 0.162 0.000 1.108 203 K HN 0.345 nan 8.250 nan 0.000 0.433 204 L N 4.216 125.857 121.223 0.697 0.000 2.416 204 L HA 0.173 4.515 4.340 0.003 0.000 0.272 204 L C -0.244 176.885 176.870 0.431 0.000 1.161 204 L CA 0.239 55.399 54.840 0.533 0.000 0.845 204 L CB 0.256 42.568 42.059 0.423 0.000 1.119 204 L HN 0.714 nan 8.230 nan 0.000 0.464 205 H N 3.467 122.570 119.070 0.053 0.000 3.064 205 H HA 0.008 4.566 4.556 0.002 0.000 0.329 205 H C 1.307 176.645 175.328 0.017 0.000 1.020 205 H CA 1.102 57.005 56.048 -0.241 0.000 1.402 205 H CB 0.684 29.873 29.762 -0.954 0.000 1.379 205 H HN 0.677 nan 8.280 nan 0.000 0.594 206 R N 3.847 124.272 120.500 -0.124 0.000 2.139 206 R HA -0.192 4.149 4.340 0.003 0.000 0.243 206 R C 1.186 177.526 176.300 0.068 0.000 1.145 206 R CA 1.898 57.995 56.100 -0.004 0.000 0.976 206 R CB -0.175 30.102 30.300 -0.038 0.000 0.866 206 R HN 0.558 nan 8.270 nan 0.000 0.449 207 K N 0.443 121.034 120.400 0.319 0.000 2.103 207 K HA -0.028 4.294 4.320 0.003 0.000 0.204 207 K C 2.235 178.901 176.600 0.111 0.000 1.052 207 K CA 1.501 57.890 56.287 0.169 0.000 0.945 207 K CB -0.079 32.471 32.500 0.082 0.000 0.722 207 K HN 0.229 nan 8.250 nan 0.000 0.443 208 C N 0.659 120.018 119.300 0.097 0.000 2.466 208 C HA 0.007 4.469 4.460 0.003 0.000 0.278 208 C C 2.911 177.934 174.990 0.054 0.000 1.288 208 C CA 0.669 59.720 59.018 0.055 0.000 1.722 208 C CB -0.762 27.046 27.740 0.114 0.000 2.017 208 C HN 0.520 nan 8.230 nan 0.000 0.488 209 A N -0.366 122.494 122.820 0.065 0.000 1.902 209 A HA -0.232 4.090 4.320 0.003 0.000 0.217 209 A C 1.982 179.509 177.584 -0.096 0.000 1.181 209 A CA 1.810 53.838 52.037 -0.015 0.000 0.623 209 A CB -1.056 17.849 19.000 -0.159 0.000 0.818 209 A HN 0.655 nan 8.150 nan 0.000 0.443 210 Y N 0.644 120.828 120.300 -0.194 0.000 2.081 210 Y HA -0.329 4.223 4.550 0.003 0.000 0.280 210 Y C 2.577 178.381 175.900 -0.160 0.000 1.163 210 Y CA 2.554 60.541 58.100 -0.190 0.000 1.135 210 Y CB -0.487 37.885 38.460 -0.147 0.000 0.970 210 Y HN 0.450 nan 8.280 nan 0.000 0.498 211 Q N -0.109 119.659 119.800 -0.053 0.000 2.135 211 Q HA -0.200 4.141 4.340 0.003 0.000 0.204 211 Q C 2.348 178.205 176.000 -0.239 0.000 0.981 211 Q CA 2.128 57.835 55.803 -0.160 0.000 0.856 211 Q CB -0.242 28.445 28.738 -0.086 0.000 0.902 211 Q HN 0.590 nan 8.270 nan 0.000 0.425 212 I N 0.382 120.841 120.570 -0.185 0.000 2.179 212 I HA -0.308 3.863 4.170 0.003 0.000 0.242 212 I C 2.145 178.132 176.117 -0.218 0.000 1.088 212 I CA 1.132 62.336 61.300 -0.160 0.000 1.357 212 I CB -0.242 37.738 38.000 -0.034 0.000 1.051 212 I HN 0.214 nan 8.210 nan 0.000 0.409 213 L N 0.275 121.330 121.223 -0.279 0.000 2.017 213 L HA -0.187 4.154 4.340 0.003 0.000 0.208 213 L C 2.747 179.373 176.870 -0.407 0.000 1.073 213 L CA 1.492 56.113 54.840 -0.365 0.000 0.745 213 L CB -0.820 40.962 42.059 -0.462 0.000 0.894 213 L HN 0.253 nan 8.230 nan 0.000 0.432 214 V N -2.666 116.941 119.914 -0.511 0.000 2.343 214 V HA -0.297 3.825 4.120 0.003 0.000 0.247 214 V C 2.169 178.075 176.094 -0.315 0.000 1.051 214 V CA 1.594 63.629 62.300 -0.441 0.000 1.036 214 V CB -0.857 30.632 31.823 -0.556 0.000 0.654 214 V HN 0.503 nan 8.190 nan 0.000 0.451 215 Q N -0.164 119.462 119.800 -0.289 0.000 2.119 215 Q HA -0.068 4.273 4.340 0.003 0.000 0.201 215 Q C 2.445 178.305 176.000 -0.234 0.000 0.972 215 Q CA 1.842 57.505 55.803 -0.232 0.000 0.847 215 Q CB -0.227 28.386 28.738 -0.209 0.000 0.903 215 Q HN 0.593 nan 8.270 nan 0.000 0.433 216 V N 0.985 120.733 119.914 -0.277 0.000 2.871 216 V HA -0.183 3.939 4.120 0.003 0.000 0.256 216 V C 2.184 178.099 176.094 -0.298 0.000 1.082 216 V CA 1.346 63.464 62.300 -0.305 0.000 1.105 216 V CB -0.201 31.354 31.823 -0.446 0.000 0.713 216 V HN 0.257 nan 8.190 nan 0.000 0.473 217 K N 0.131 120.357 120.400 -0.290 0.000 2.057 217 K HA -0.243 4.079 4.320 0.003 0.000 0.206 217 K C 2.070 178.486 176.600 -0.308 0.000 1.050 217 K CA 1.933 58.077 56.287 -0.239 0.000 0.935 217 K CB -0.092 32.295 32.500 -0.188 0.000 0.715 217 K HN 0.485 nan 8.250 nan 0.000 0.439 218 E N 0.528 120.563 120.200 -0.275 0.000 2.051 218 E HA -0.149 4.203 4.350 0.003 0.000 0.192 218 E C 1.781 178.234 176.600 -0.245 0.000 0.991 218 E CA 1.598 57.837 56.400 -0.269 0.000 0.799 218 E CB -0.229 29.346 29.700 -0.209 0.000 0.748 218 E HN 0.144 nan 8.360 nan 0.000 0.449 219 V N 0.691 120.489 119.914 -0.192 0.000 2.295 219 V HA -0.247 3.875 4.120 0.003 0.000 0.246 219 V C 2.522 178.546 176.094 -0.118 0.000 1.049 219 V CA 1.858 64.078 62.300 -0.134 0.000 1.024 219 V CB -0.517 31.247 31.823 -0.098 0.000 0.648 219 V HN 0.321 nan 8.190 nan 0.000 0.447 220 L N 0.835 121.986 121.223 -0.119 0.000 2.083 220 L HA -0.141 4.201 4.340 0.003 0.000 0.209 220 L C 2.620 179.444 176.870 -0.075 0.000 1.083 220 L CA 1.770 56.598 54.840 -0.020 0.000 0.752 220 L CB -0.670 41.429 42.059 0.066 0.000 0.899 220 L HN 0.563 nan 8.230 nan 0.000 0.433 221 S N -1.226 114.228 115.700 -0.409 0.000 2.507 221 S HA -0.081 4.391 4.470 0.003 0.000 0.235 221 S C 1.772 176.073 174.600 -0.498 0.000 0.988 221 S CA 0.487 58.113 58.200 -0.957 0.000 0.944 221 S CB -0.108 62.119 63.200 -1.621 0.000 0.762 221 S HN 0.230 nan 8.310 nan 0.000 0.526 222 K N 0.921 121.167 120.400 -0.257 0.000 2.400 222 K HA 0.386 4.708 4.320 0.003 0.000 0.194 222 K C 0.471 177.051 176.600 -0.033 0.000 1.033 222 K CA -0.023 56.184 56.287 -0.133 0.000 1.021 222 K CB -0.328 32.105 32.500 -0.111 0.000 0.808 222 K HN 0.476 nan 8.250 nan 0.000 0.505 223 L N 0.785 122.017 121.223 0.015 0.000 2.399 223 L HA 0.191 4.533 4.340 0.003 0.000 0.266 223 L C 0.929 177.862 176.870 0.106 0.000 1.114 223 L CA -0.502 54.380 54.840 0.071 0.000 0.804 223 L CB 1.156 43.278 42.059 0.105 0.000 1.146 223 L HN -0.087 nan 8.230 nan 0.000 0.451 224 S N 0.238 115.992 115.700 0.090 0.000 2.573 224 S HA 0.001 4.473 4.470 0.003 0.000 0.277 224 S C 1.281 175.952 174.600 0.119 0.000 1.346 224 S CA -0.376 57.883 58.200 0.097 0.000 1.034 224 S CB 0.960 64.201 63.200 0.069 0.000 0.879 224 S HN 0.701 nan 8.310 nan 0.000 0.528 225 T N 2.982 117.607 114.554 0.117 0.000 2.803 225 T HA -0.109 4.242 4.350 0.003 0.000 0.269 225 T C 0.473 175.232 174.700 0.098 0.000 1.052 225 T CA 1.016 63.184 62.100 0.113 0.000 1.136 225 T CB -0.240 68.686 68.868 0.097 0.000 0.864 225 T HN 0.408 nan 8.240 nan 0.000 0.467 226 L N 2.478 123.750 121.223 0.082 0.000 2.277 226 L HA 0.460 4.801 4.340 0.003 0.000 0.284 226 L C -0.718 176.184 176.870 0.053 0.000 1.028 226 L CA -0.616 54.265 54.840 0.068 0.000 0.835 226 L CB 0.926 43.020 42.059 0.059 0.000 1.215 226 L HN -0.161 nan 8.230 nan 0.000 0.425 227 V N 5.042 124.983 119.914 0.045 0.000 2.488 227 V HA 0.296 4.418 4.120 0.003 0.000 0.277 227 V C 0.129 176.211 176.094 -0.019 0.000 1.046 227 V CA -0.430 61.883 62.300 0.022 0.000 0.986 227 V CB 1.053 32.886 31.823 0.016 0.000 0.989 227 V HN 0.711 nan 8.190 nan 0.000 0.475 228 E N 2.816 123.004 120.200 -0.020 0.000 2.155 228 E HA 0.495 4.847 4.350 0.003 0.000 0.264 228 E C -0.829 175.741 176.600 -0.050 0.000 0.886 228 E CA -0.416 55.964 56.400 -0.033 0.000 0.752 228 E CB 1.855 31.548 29.700 -0.013 0.000 1.133 228 E HN 0.648 nan 8.360 nan 0.000 0.414 229 T N 2.067 116.575 114.554 -0.078 0.000 2.824 229 T HA 0.356 4.707 4.350 0.003 0.000 0.282 229 T C -0.401 174.266 174.700 -0.054 0.000 0.993 229 T CA -0.617 61.431 62.100 -0.086 0.000 0.967 229 T CB 1.567 70.332 68.868 -0.172 0.000 0.960 229 T HN 0.224 nan 8.240 nan 0.000 0.441 230 T N 3.664 118.200 114.554 -0.031 0.000 2.771 230 T HA 0.521 4.873 4.350 0.003 0.000 0.281 230 T C -0.716 173.980 174.700 -0.007 0.000 0.982 230 T CA -0.607 61.483 62.100 -0.018 0.000 0.978 230 T CB 0.918 69.782 68.868 -0.008 0.000 0.930 230 T HN 0.193 nan 8.240 nan 0.000 0.447 231 L N 4.059 125.277 121.223 -0.008 0.000 2.280 231 L HA 0.462 4.804 4.340 0.003 0.000 0.287 231 L C 0.159 177.030 176.870 0.002 0.000 1.023 231 L CA -0.440 54.400 54.840 0.000 0.000 0.819 231 L CB 0.675 42.727 42.059 -0.012 0.000 1.212 231 L HN 0.516 nan 8.230 nan 0.000 0.420 232 K N 2.006 122.412 120.400 0.010 0.000 2.149 232 K HA 0.069 4.391 4.320 0.003 0.000 0.245 232 K C 1.013 177.613 176.600 -0.000 0.000 1.024 232 K CA 0.270 56.560 56.287 0.006 0.000 0.899 232 K CB 0.538 33.045 32.500 0.011 0.000 1.038 232 K HN 0.692 nan 8.250 nan 0.000 0.496 233 E N -0.188 120.011 120.200 -0.001 0.000 2.338 233 E HA -0.155 4.197 4.350 0.003 0.000 0.197 233 E C 0.688 177.284 176.600 -0.008 0.000 1.007 233 E CA 1.528 57.926 56.400 -0.004 0.000 0.849 233 E CB -0.078 29.621 29.700 -0.002 0.000 0.774 233 E HN 0.652 nan 8.360 nan 0.000 0.506 234 T N -2.139 112.409 114.554 -0.009 0.000 3.086 234 T HA 0.156 4.508 4.350 0.003 0.000 0.250 234 T C 0.299 174.984 174.700 -0.025 0.000 1.074 234 T CA -0.367 61.724 62.100 -0.016 0.000 0.988 234 T CB 0.042 68.902 68.868 -0.014 0.000 0.988 234 T HN 0.098 nan 8.240 nan 0.000 0.530 235 E N 1.543 121.731 120.200 -0.021 0.000 2.248 235 E HA 0.532 4.884 4.350 0.003 0.000 0.272 235 E C -0.329 176.243 176.600 -0.048 0.000 1.008 235 E CA -0.947 55.436 56.400 -0.028 0.000 0.856 235 E CB 1.348 31.048 29.700 0.000 0.000 1.120 235 E HN 0.521 nan 8.360 nan 0.000 0.397 236 K N 1.338 121.691 120.400 -0.078 0.000 2.395 236 K HA 0.756 5.078 4.320 0.003 0.000 0.245 236 K C -1.130 175.394 176.600 -0.126 0.000 1.017 236 K CA -0.838 55.376 56.287 -0.122 0.000 0.852 236 K CB 1.904 34.280 32.500 -0.206 0.000 1.311 236 K HN 0.493 nan 8.250 nan 0.000 0.452 237 I N 0.330 120.812 120.570 -0.146 0.000 2.827 237 I HA 0.280 4.451 4.170 0.003 0.000 0.298 237 I C -1.546 174.463 176.117 -0.180 0.000 1.235 237 I CA -0.409 60.803 61.300 -0.147 0.000 1.021 237 I CB 2.897 40.859 38.000 -0.064 0.000 1.259 237 I HN 0.803 nan 8.210 nan 0.000 0.427 238 T N 5.553 119.935 114.554 -0.286 0.000 2.779 238 T HA 0.496 4.848 4.350 0.003 0.000 0.280 238 T C -0.799 173.780 174.700 -0.202 0.000 0.987 238 T CA -0.391 61.560 62.100 -0.247 0.000 0.966 238 T CB 1.446 69.934 68.868 -0.634 0.000 0.933 238 T HN 0.241 nan 8.240 nan 0.000 0.442 239 V N 3.260 123.139 119.914 -0.058 0.000 2.347 239 V HA 0.367 4.488 4.120 0.003 0.000 0.280 239 V C 0.111 176.203 176.094 -0.002 0.000 1.021 239 V CA -0.878 61.395 62.300 -0.046 0.000 0.847 239 V CB 0.603 32.430 31.823 0.006 0.000 0.990 239 V HN 1.018 nan 8.190 nan 0.000 0.444 240 C N 3.923 123.139 119.300 -0.139 0.000 2.391 240 C HA 0.857 5.319 4.460 0.003 0.000 0.339 240 C C 1.323 176.346 174.990 0.055 0.000 1.205 240 C CA -0.297 58.693 59.018 -0.047 0.000 1.937 240 C CB 1.043 28.593 27.740 -0.317 0.000 2.341 240 C HN 1.037 nan 8.230 nan 0.000 0.516 241 G N 0.993 109.864 108.800 0.119 0.000 2.714 241 G HA2 0.387 4.349 3.960 0.003 0.000 0.197 241 G HA3 0.387 4.349 3.960 0.003 0.000 0.197 241 G C -0.822 174.105 174.900 0.045 0.000 1.449 241 G CA -0.241 44.918 45.100 0.099 0.000 1.065 241 G HN 0.751 nan 8.290 nan 0.000 0.575 242 D N -0.429 119.913 120.400 -0.097 0.000 2.443 242 D HA 0.320 4.962 4.640 0.003 0.000 0.239 242 D C 1.355 177.510 176.300 -0.242 0.000 1.136 242 D CA 0.807 54.673 54.000 -0.225 0.000 0.879 242 D CB 1.369 42.028 40.800 -0.236 0.000 1.195 242 D HN 0.378 nan 8.370 nan 0.000 0.443 243 T N -2.347 112.121 114.554 -0.144 0.000 2.964 243 T HA -0.023 4.328 4.350 0.003 0.000 0.249 243 T C 0.550 175.293 174.700 0.072 0.000 1.000 243 T CA -0.218 61.893 62.100 0.018 0.000 0.992 243 T CB -0.050 68.907 68.868 0.149 0.000 1.087 243 T HN 0.490 nan 8.240 nan 0.000 0.489 244 H N 2.027 121.103 119.070 0.009 0.000 2.557 244 H HA -0.164 4.394 4.556 0.003 0.000 0.319 244 H C 1.523 176.892 175.328 0.068 0.000 1.102 244 H CA 1.048 57.103 56.048 0.012 0.000 1.126 244 H CB -1.851 27.961 29.762 0.083 0.000 1.498 244 H HN 0.964 nan 8.280 nan 0.000 0.411 245 G N 0.710 109.605 108.800 0.159 0.000 2.168 245 G HA2 -0.353 3.608 3.960 0.003 0.000 0.257 245 G HA3 -0.353 3.608 3.960 0.003 0.000 0.257 245 G C 0.425 175.512 174.900 0.311 0.000 0.997 245 G CA 0.552 45.772 45.100 0.200 0.000 0.708 245 G HN 0.613 nan 8.290 nan 0.000 0.520 246 Q N -0.517 119.450 119.800 0.278 0.000 3.181 246 Q HA 0.416 4.758 4.340 0.003 0.000 0.293 246 Q C 1.279 177.434 176.000 0.257 0.000 1.406 246 Q CA -0.760 55.231 55.803 0.313 0.000 1.026 246 Q CB -0.089 28.804 28.738 0.258 0.000 1.630 246 Q HN 0.478 nan 8.270 nan 0.000 0.553 247 F N 0.483 120.501 119.950 0.114 0.000 2.154 247 F HA -0.291 4.237 4.527 0.002 0.000 0.301 247 F C 0.887 176.512 175.800 -0.291 0.000 1.087 247 F CA 1.727 59.638 58.000 -0.147 0.000 1.274 247 F CB 0.109 38.920 39.000 -0.316 0.000 1.009 247 F HN 0.384 nan 8.300 nan 0.000 0.485 248 Y N 0.133 120.342 120.300 -0.152 0.000 2.373 248 Y HA -0.134 4.418 4.550 0.003 0.000 0.293 248 Y C 2.320 178.141 175.900 -0.132 0.000 1.129 248 Y CA 1.267 59.243 58.100 -0.207 0.000 1.226 248 Y CB -0.633 37.783 38.460 -0.073 0.000 1.000 248 Y HN 0.066 nan 8.280 nan 0.000 0.549 249 D N -0.264 120.194 120.400 0.098 0.000 2.194 249 D HA -0.109 4.533 4.640 0.003 0.000 0.204 249 D C 2.141 178.413 176.300 -0.048 0.000 0.964 249 D CA 0.613 54.690 54.000 0.128 0.000 0.846 249 D CB -0.248 40.719 40.800 0.278 0.000 0.962 249 D HN 0.272 nan 8.370 nan 0.000 0.490 250 L N 1.068 122.188 121.223 -0.172 0.000 2.012 250 L HA -0.142 4.200 4.340 0.003 0.000 0.210 250 L C 2.210 178.724 176.870 -0.594 0.000 1.073 250 L CA 1.407 56.015 54.840 -0.386 0.000 0.748 250 L CB -0.581 41.257 42.059 -0.367 0.000 0.891 250 L HN -0.025 nan 8.230 nan 0.000 0.431 251 L N -0.364 120.517 121.223 -0.571 0.000 2.042 251 L HA -0.258 4.084 4.340 0.003 0.000 0.210 251 L C 2.399 179.151 176.870 -0.196 0.000 1.076 251 L CA 1.708 56.324 54.840 -0.375 0.000 0.749 251 L CB -0.839 40.968 42.059 -0.420 0.000 0.893 251 L HN 0.452 nan 8.230 nan 0.000 0.432 252 N N 0.710 119.301 118.700 -0.181 0.000 2.120 252 N HA -0.169 4.572 4.740 0.003 0.000 0.188 252 N C 1.778 177.157 175.510 -0.218 0.000 1.024 252 N CA 1.260 54.238 53.050 -0.120 0.000 0.852 252 N CB -0.132 38.331 38.487 -0.040 0.000 1.003 252 N HN 0.221 nan 8.380 nan 0.000 0.424 253 I N -0.394 119.951 120.570 -0.375 0.000 2.151 253 I HA -0.306 3.866 4.170 0.003 0.000 0.243 253 I C 1.461 177.479 176.117 -0.165 0.000 1.080 253 I CA 1.080 62.127 61.300 -0.421 0.000 1.339 253 I CB -0.432 37.301 38.000 -0.445 0.000 1.039 253 I HN 0.088 nan 8.210 nan 0.000 0.409 254 F N 1.125 121.009 119.950 -0.109 0.000 2.186 254 F HA -0.127 4.402 4.527 0.002 0.000 0.299 254 F C 2.512 178.282 175.800 -0.050 0.000 1.090 254 F CA 0.996 58.949 58.000 -0.078 0.000 1.307 254 F CB -1.006 37.928 39.000 -0.109 0.000 1.019 254 F HN 0.138 nan 8.300 nan 0.000 0.489 255 E N 0.119 120.390 120.200 0.118 0.000 2.106 255 E HA -0.145 4.207 4.350 0.003 0.000 0.192 255 E C 2.275 178.903 176.600 0.048 0.000 0.984 255 E CA 0.947 57.388 56.400 0.067 0.000 0.806 255 E CB -0.308 29.417 29.700 0.042 0.000 0.750 255 E HN 0.362 nan 8.360 nan 0.000 0.458 256 L N 0.410 121.646 121.223 0.022 0.000 2.131 256 L HA -0.074 4.267 4.340 0.003 0.000 0.206 256 L C 1.998 178.901 176.870 0.055 0.000 1.087 256 L CA 0.846 55.711 54.840 0.042 0.000 0.767 256 L CB -0.005 42.085 42.059 0.052 0.000 0.917 256 L HN 0.094 nan 8.230 nan 0.000 0.441 257 N N -0.545 118.174 118.700 0.031 0.000 2.184 257 N HA 0.192 4.933 4.740 0.003 0.000 0.206 257 N C 0.148 175.699 175.510 0.068 0.000 1.151 257 N CA 0.666 53.726 53.050 0.016 0.000 0.878 257 N CB 0.899 39.250 38.487 -0.225 0.000 1.014 257 N HN 0.233 nan 8.380 nan 0.000 0.512 258 G N 0.346 109.206 108.800 0.099 0.000 2.692 258 G HA2 -0.174 3.788 3.960 0.003 0.000 0.686 258 G HA3 -0.174 3.788 3.960 0.003 0.000 0.686 258 G C -0.792 174.152 174.900 0.072 0.000 1.243 258 G CA -0.563 44.578 45.100 0.068 0.000 0.782 258 G HN 0.192 nan 8.290 nan 0.000 0.625 259 L N 2.069 123.245 121.223 -0.079 0.000 2.461 259 L HA 0.262 4.604 4.340 0.003 0.000 0.272 259 L C -1.384 175.287 176.870 -0.333 0.000 1.197 259 L CA -1.379 53.255 54.840 -0.343 0.000 0.836 259 L CB 0.457 42.364 42.059 -0.253 0.000 1.105 259 L HN 0.390 nan 8.230 nan 0.000 0.477 260 P HA 0.061 nan 4.420 nan 0.000 0.267 260 P C -0.752 176.199 177.300 -0.582 0.000 1.200 260 P CA -0.009 62.861 63.100 -0.384 0.000 0.772 260 P CB 0.931 32.227 31.700 -0.673 0.000 0.855 261 S N 0.065 115.383 115.700 -0.638 0.000 2.655 261 S HA 0.253 4.725 4.470 0.003 0.000 0.266 261 S C 0.521 174.693 174.600 -0.714 0.000 1.149 261 S CA -0.727 56.857 58.200 -1.028 0.000 0.818 261 S CB 0.542 63.436 63.200 -0.510 0.000 1.130 261 S HN 0.191 nan 8.310 nan 0.000 0.476 262 E N 0.944 120.755 120.200 -0.649 0.000 2.331 262 E HA -0.017 4.334 4.350 0.003 0.000 0.199 262 E C 1.511 177.786 176.600 -0.542 0.000 1.008 262 E CA 1.812 57.754 56.400 -0.763 0.000 0.843 262 E CB -0.336 29.049 29.700 -0.524 0.000 0.761 262 E HN 0.800 nan 8.360 nan 0.000 0.507 263 T N -3.319 111.041 114.554 -0.323 0.000 3.044 263 T HA 0.108 4.460 4.350 0.003 0.000 0.260 263 T C 0.572 175.170 174.700 -0.170 0.000 1.019 263 T CA -0.427 61.553 62.100 -0.200 0.000 0.921 263 T CB 0.041 68.821 68.868 -0.148 0.000 1.053 263 T HN 0.006 nan 8.240 nan 0.000 0.533 264 N N 2.371 120.957 118.700 -0.189 0.000 2.765 264 N HA 0.261 5.003 4.740 0.003 0.000 0.277 264 N C -3.135 172.324 175.510 -0.085 0.000 1.750 264 N CA -1.457 51.499 53.050 -0.157 0.000 0.827 264 N CB 1.628 40.035 38.487 -0.133 0.000 1.200 264 N HN 0.162 nan 8.380 nan 0.000 0.494 265 P HA 0.205 nan 4.420 nan 0.000 0.274 265 P C -1.289 176.007 177.300 -0.006 0.000 1.237 265 P CA 0.156 63.319 63.100 0.105 0.000 0.793 265 P CB 0.925 32.741 31.700 0.193 0.000 0.977 266 Y N -0.342 119.970 120.300 0.020 0.000 2.545 266 Y HA 0.560 5.111 4.550 0.003 0.000 0.348 266 Y C 0.207 176.021 175.900 -0.144 0.000 1.002 266 Y CA -0.678 57.349 58.100 -0.122 0.000 1.039 266 Y CB 1.987 40.368 38.460 -0.131 0.000 1.271 266 Y HN 0.109 nan 8.280 nan 0.000 0.467 267 I N 3.019 123.569 120.570 -0.033 0.000 2.439 267 I HA 0.304 4.475 4.170 0.003 0.000 0.285 267 I C -1.497 174.546 176.117 -0.124 0.000 1.021 267 I CA -0.497 60.806 61.300 0.006 0.000 1.091 267 I CB 1.200 39.213 38.000 0.021 0.000 1.242 267 I HN 0.348 nan 8.210 nan 0.000 0.439 268 F N 4.188 124.186 119.950 0.080 0.000 2.404 268 F HA 0.301 4.830 4.527 0.003 0.000 0.354 268 F C 0.837 176.828 175.800 0.317 0.000 1.122 268 F CA -0.602 57.531 58.000 0.222 0.000 1.080 268 F CB 1.008 40.172 39.000 0.274 0.000 1.131 268 F HN 0.390 nan 8.300 nan 0.000 0.471 269 N N 2.821 121.714 118.700 0.321 0.000 3.209 269 N HA 0.385 5.126 4.740 0.003 0.000 0.309 269 N C 0.137 175.705 175.510 0.097 0.000 1.384 269 N CA 0.573 53.735 53.050 0.187 0.000 1.173 269 N CB -0.216 38.346 38.487 0.125 0.000 1.460 269 N HN 0.882 nan 8.380 nan 0.000 0.534 270 G N 0.956 109.657 108.800 -0.166 0.000 2.795 270 G HA2 -0.196 3.766 3.960 0.003 0.000 0.664 270 G HA3 -0.196 3.766 3.960 0.003 0.000 0.664 270 G C -0.773 173.514 174.900 -1.022 0.000 1.381 270 G CA -0.404 44.220 45.100 -0.793 0.000 0.853 270 G HN 0.475 nan 8.290 nan 0.000 0.545 271 D N -1.225 118.459 120.400 -1.193 0.000 2.803 271 D HA -0.150 4.492 4.640 0.003 0.000 0.233 271 D C 0.950 176.714 176.300 -0.894 0.000 1.182 271 D CA 1.616 55.035 54.000 -0.968 0.000 0.726 271 D CB -1.056 39.258 40.800 -0.810 0.000 0.987 271 D HN 0.591 nan 8.370 nan 0.000 0.412 272 F N -0.961 118.741 119.950 -0.413 0.000 2.473 272 F HA 0.097 4.625 4.527 0.003 0.000 0.294 272 F C 1.744 177.354 175.800 -0.315 0.000 1.103 272 F CA 0.189 57.998 58.000 -0.318 0.000 1.442 272 F CB -0.165 38.647 39.000 -0.313 0.000 1.097 272 F HN 0.169 nan 8.300 nan 0.000 0.547 273 V N -3.472 116.289 119.914 -0.255 0.000 3.158 273 V HA 0.675 4.796 4.120 0.003 0.000 0.315 273 V C -0.818 175.263 176.094 -0.022 0.000 1.148 273 V CA -1.214 60.951 62.300 -0.224 0.000 1.042 273 V CB 1.693 33.108 31.823 -0.679 0.000 1.101 273 V HN 0.095 nan 8.190 nan 0.000 0.448 274 D N 0.334 120.815 120.400 0.134 0.000 10.737 274 D HA -0.061 4.581 4.640 0.003 0.000 0.342 274 D C 0.781 177.178 176.300 0.160 0.000 3.138 274 D CA 0.732 54.868 54.000 0.227 0.000 2.684 274 D CB -0.113 40.861 40.800 0.289 0.000 1.221 274 D HN 1.036 nan 8.370 nan 0.000 0.944 275 R N -1.600 118.969 120.500 0.114 0.000 1.242 275 R HA -0.184 4.157 4.340 0.003 0.000 0.031 275 R C 1.081 177.377 176.300 -0.008 0.000 0.958 275 R CA 2.162 58.259 56.100 -0.006 0.000 1.982 275 R CB -2.004 28.177 30.300 -0.198 0.000 0.179 275 R HN 0.726 nan 8.270 nan 0.000 0.729 276 G N 0.085 108.914 108.800 0.048 0.000 2.503 276 G HA2 0.359 4.320 3.960 0.003 0.000 0.257 276 G HA3 0.359 4.320 3.960 0.003 0.000 0.257 276 G C 0.411 175.315 174.900 0.008 0.000 1.214 276 G CA 0.246 45.369 45.100 0.039 0.000 0.839 276 G HN 0.235 nan 8.290 nan 0.000 0.559 277 S N 0.086 115.677 115.700 -0.181 0.000 2.597 277 S HA 0.188 4.660 4.470 0.003 0.000 0.224 277 S C -0.136 174.129 174.600 -0.559 0.000 0.955 277 S CA -0.173 57.850 58.200 -0.295 0.000 0.933 277 S CB -0.129 62.833 63.200 -0.398 0.000 0.788 277 S HN 0.492 nan 8.310 nan 0.000 0.488 278 F N 0.487 120.510 119.950 0.121 0.000 2.879 278 F HA 0.384 4.912 4.527 0.002 0.000 0.354 278 F C 1.500 177.310 175.800 0.017 0.000 1.291 278 F CA -0.481 57.554 58.000 0.059 0.000 1.238 278 F CB -0.116 38.964 39.000 0.132 0.000 1.005 278 F HN -0.045 nan 8.300 nan 0.000 0.508 279 S N -0.086 115.700 115.700 0.143 0.000 2.382 279 S HA -0.128 4.343 4.470 0.003 0.000 0.228 279 S C 2.290 176.961 174.600 0.118 0.000 1.027 279 S CA 1.171 59.450 58.200 0.133 0.000 0.991 279 S CB -0.138 63.195 63.200 0.221 0.000 0.823 279 S HN 0.319 nan 8.310 nan 0.000 0.469 280 V N 1.664 121.648 119.914 0.116 0.000 2.407 280 V HA -0.177 3.944 4.120 0.003 0.000 0.248 280 V C 2.310 178.336 176.094 -0.112 0.000 1.055 280 V CA 1.778 64.126 62.300 0.081 0.000 1.049 280 V CB -0.684 31.152 31.823 0.021 0.000 0.662 280 V HN 0.380 nan 8.190 nan 0.000 0.455 281 E N -0.239 119.721 120.200 -0.399 0.000 2.072 281 E HA -0.135 4.217 4.350 0.003 0.000 0.191 281 E C 2.158 178.579 176.600 -0.299 0.000 0.985 281 E CA 1.125 56.964 56.400 -0.935 0.000 0.801 281 E CB -0.446 28.351 29.700 -1.504 0.000 0.750 281 E HN 0.389 nan 8.360 nan 0.000 0.452 282 V N 0.771 120.677 119.914 -0.013 0.000 2.261 282 V HA -0.244 3.877 4.120 0.003 0.000 0.246 282 V C 2.191 178.271 176.094 -0.024 0.000 1.047 282 V CA 1.661 64.038 62.300 0.128 0.000 1.015 282 V CB -0.373 31.514 31.823 0.106 0.000 0.642 282 V HN 0.243 nan 8.190 nan 0.000 0.446 283 I N -0.686 119.819 120.570 -0.109 0.000 2.252 283 I HA -0.168 4.003 4.170 0.003 0.000 0.245 283 I C 2.040 177.999 176.117 -0.263 0.000 1.102 283 I CA 1.588 62.701 61.300 -0.312 0.000 1.385 283 I CB -0.256 37.555 38.000 -0.315 0.000 1.064 283 I HN 0.166 nan 8.210 nan 0.000 0.414 284 L N -0.751 120.517 121.223 0.075 0.000 2.156 284 L HA -0.157 4.184 4.340 0.003 0.000 0.208 284 L C 2.303 179.320 176.870 0.245 0.000 1.095 284 L CA 1.347 56.347 54.840 0.268 0.000 0.770 284 L CB -0.880 41.445 42.059 0.444 0.000 0.914 284 L HN 0.198 nan 8.230 nan 0.000 0.439 285 T N 0.229 114.931 114.554 0.247 0.000 2.737 285 T HA -0.126 4.226 4.350 0.003 0.000 0.265 285 T C 1.988 176.774 174.700 0.143 0.000 1.038 285 T CA 1.073 63.299 62.100 0.211 0.000 1.144 285 T CB -0.189 68.934 68.868 0.425 0.000 0.866 285 T HN 0.168 nan 8.240 nan 0.000 0.434 286 L N -0.033 121.256 121.223 0.110 0.000 2.012 286 L HA -0.096 4.245 4.340 0.003 0.000 0.210 286 L C 2.463 179.503 176.870 0.283 0.000 1.073 286 L CA 1.370 56.294 54.840 0.140 0.000 0.748 286 L CB -0.629 41.312 42.059 -0.198 0.000 0.891 286 L HN 0.208 nan 8.230 nan 0.000 0.431 287 F N 0.362 120.366 119.950 0.090 0.000 2.134 287 F HA -0.095 4.434 4.527 0.003 0.000 0.299 287 F C 2.526 178.319 175.800 -0.010 0.000 1.097 287 F CA 0.965 59.011 58.000 0.075 0.000 1.264 287 F CB -1.722 37.340 39.000 0.102 0.000 1.001 287 F HN 0.023 nan 8.300 nan 0.000 0.479 288 G N -0.628 108.243 108.800 0.118 0.000 2.446 288 G HA2 -0.268 3.694 3.960 0.003 0.000 0.217 288 G HA3 -0.268 3.694 3.960 0.003 0.000 0.217 288 G C 1.621 176.382 174.900 -0.232 0.000 1.168 288 G CA 0.583 45.631 45.100 -0.088 0.000 0.771 288 G HN 0.233 nan 8.290 nan 0.000 0.551 289 F N 0.927 120.723 119.950 -0.258 0.000 2.234 289 F HA 0.117 4.645 4.527 0.003 0.000 0.299 289 F C 2.550 178.126 175.800 -0.373 0.000 1.087 289 F CA 0.927 58.598 58.000 -0.548 0.000 1.340 289 F CB -0.086 38.135 39.000 -1.299 0.000 1.031 289 F HN -0.013 nan 8.300 nan 0.000 0.500 290 K N 0.841 121.283 120.400 0.070 0.000 2.057 290 K HA -0.118 4.204 4.320 0.003 0.000 0.207 290 K C 2.141 178.800 176.600 0.099 0.000 1.049 290 K CA 1.275 57.729 56.287 0.279 0.000 0.931 290 K CB -0.810 31.894 32.500 0.339 0.000 0.714 290 K HN 0.281 nan 8.250 nan 0.000 0.440 291 L N 0.370 121.593 121.223 -0.001 0.000 2.083 291 L HA -0.194 4.147 4.340 0.003 0.000 0.209 291 L C 2.413 179.204 176.870 -0.131 0.000 1.083 291 L CA 0.567 55.358 54.840 -0.081 0.000 0.752 291 L CB -0.344 41.637 42.059 -0.130 0.000 0.899 291 L HN 0.128 nan 8.230 nan 0.000 0.433 292 L N -1.219 119.880 121.223 -0.206 0.000 2.131 292 L HA -0.090 4.252 4.340 0.003 0.000 0.206 292 L C 0.296 176.859 176.870 -0.512 0.000 1.087 292 L CA 1.622 56.201 54.840 -0.435 0.000 0.767 292 L CB -0.113 41.576 42.059 -0.617 0.000 0.917 292 L HN 0.114 nan 8.230 nan 0.000 0.441 293 Y N -0.121 120.234 120.300 0.092 0.000 2.495 293 Y HA 0.392 4.944 4.550 0.003 0.000 0.362 293 Y C -1.716 174.274 175.900 0.151 0.000 0.956 293 Y CA -2.699 55.491 58.100 0.150 0.000 1.127 293 Y CB -0.250 38.323 38.460 0.189 0.000 1.173 293 Y HN 0.106 nan 8.280 nan 0.000 0.639 294 P HA -0.129 nan 4.420 nan 0.000 0.218 294 P C 0.526 177.862 177.300 0.059 0.000 1.149 294 P CA 1.539 64.704 63.100 0.109 0.000 0.817 294 P CB 0.572 32.303 31.700 0.052 0.000 0.785 295 D N -1.821 118.609 120.400 0.050 0.000 2.349 295 D HA -0.031 4.610 4.640 0.003 0.000 0.215 295 D C 0.792 176.842 176.300 -0.416 0.000 1.016 295 D CA 0.806 54.720 54.000 -0.142 0.000 0.870 295 D CB -0.297 40.377 40.800 -0.210 0.000 0.917 295 D HN 0.419 nan 8.370 nan 0.000 0.524 296 H N -1.901 117.189 119.070 0.033 0.000 3.230 296 H HA 0.261 4.818 4.556 0.003 0.000 0.259 296 H C -0.885 174.432 175.328 -0.019 0.000 1.195 296 H CA -0.282 55.787 56.048 0.036 0.000 1.112 296 H CB 0.690 30.497 29.762 0.074 0.000 1.638 296 H HN -0.102 nan 8.280 nan 0.000 0.624 297 F N 1.525 121.293 119.950 -0.304 0.000 2.612 297 F HA 0.379 4.908 4.527 0.003 0.000 0.332 297 F C -1.191 174.464 175.800 -0.241 0.000 1.167 297 F CA -0.663 57.279 58.000 -0.097 0.000 0.970 297 F CB 0.840 39.941 39.000 0.168 0.000 1.234 297 F HN 0.056 nan 8.300 nan 0.000 0.453 298 H N 5.759 124.768 119.070 -0.102 0.000 2.529 298 H HA 0.674 5.231 4.556 0.003 0.000 0.348 298 H C -1.091 174.272 175.328 0.059 0.000 1.079 298 H CA -0.746 55.327 56.048 0.042 0.000 1.198 298 H CB 1.936 31.723 29.762 0.042 0.000 1.521 298 H HN 0.473 nan 8.280 nan 0.000 0.514 299 L N 4.221 125.615 121.223 0.285 0.000 2.362 299 L HA 0.475 4.816 4.340 0.003 0.000 0.275 299 L C -0.888 176.210 176.870 0.379 0.000 0.998 299 L CA -0.624 54.420 54.840 0.340 0.000 0.820 299 L CB 1.675 43.893 42.059 0.265 0.000 1.270 299 L HN 0.367 nan 8.230 nan 0.000 0.415 300 L N 2.652 124.128 121.223 0.422 0.000 2.334 300 L HA 0.574 4.916 4.340 0.003 0.000 0.276 300 L C 0.089 177.073 176.870 0.190 0.000 1.014 300 L CA -0.710 54.287 54.840 0.262 0.000 0.815 300 L CB 2.074 44.235 42.059 0.170 0.000 1.268 300 L HN 0.569 nan 8.230 nan 0.000 0.428 301 R N 0.422 120.972 120.500 0.083 0.000 2.491 301 R HA 0.433 4.775 4.340 0.003 0.000 0.283 301 R C 0.060 176.198 176.300 -0.270 0.000 1.072 301 R CA 0.041 56.096 56.100 -0.074 0.000 1.048 301 R CB 1.042 31.329 30.300 -0.021 0.000 0.983 301 R HN 0.848 nan 8.270 nan 0.000 0.450 302 G N 1.122 109.590 108.800 -0.552 0.000 2.601 302 G HA2 0.027 3.988 3.960 0.003 0.000 0.317 302 G HA3 0.027 3.988 3.960 0.003 0.000 0.317 302 G C 0.421 174.933 174.900 -0.645 0.000 1.246 302 G CA -0.671 43.907 45.100 -0.872 0.000 1.012 302 G HN 0.814 nan 8.290 nan 0.000 0.494 303 N N -0.922 117.326 118.700 -0.754 0.000 2.381 303 N HA -0.140 4.602 4.740 0.003 0.000 0.182 303 N C 1.084 176.336 175.510 -0.429 0.000 1.025 303 N CA 1.094 53.753 53.050 -0.651 0.000 0.888 303 N CB -0.307 37.340 38.487 -1.400 0.000 0.965 303 N HN 0.614 nan 8.380 nan 0.000 0.438 304 H N 0.062 118.905 119.070 -0.378 0.000 2.551 304 H HA 0.140 4.698 4.556 0.003 0.000 0.266 304 H C 0.085 175.278 175.328 -0.225 0.000 0.977 304 H CA 0.290 56.222 56.048 -0.192 0.000 1.163 304 H CB 0.435 30.114 29.762 -0.139 0.000 1.381 304 H HN 0.284 nan 8.280 nan 0.000 0.581 305 E N 1.552 121.562 120.200 -0.316 0.000 2.515 305 E HA 0.045 4.396 4.350 0.003 0.000 0.315 305 E C -0.047 176.556 176.600 0.005 0.000 1.523 305 E CA -0.164 55.964 56.400 -0.454 0.000 1.704 305 E CB 0.017 29.275 29.700 -0.737 0.000 1.395 305 E HN 0.364 nan 8.360 nan 0.000 0.490 306 T N -3.714 110.949 114.554 0.182 0.000 2.894 306 T HA 0.248 4.599 4.350 0.003 0.000 0.309 306 T C 0.295 175.196 174.700 0.335 0.000 1.208 306 T CA -0.963 61.285 62.100 0.247 0.000 1.016 306 T CB 1.643 70.614 68.868 0.171 0.000 1.192 306 T HN -0.237 nan 8.240 nan 0.000 0.491 307 D N 1.225 121.814 120.400 0.315 0.000 2.078 307 D HA -0.098 4.544 4.640 0.003 0.000 0.193 307 D C 1.866 178.337 176.300 0.285 0.000 0.990 307 D CA 1.236 55.447 54.000 0.353 0.000 0.827 307 D CB -0.364 40.600 40.800 0.275 0.000 0.975 307 D HN 0.529 nan 8.370 nan 0.000 0.451 308 N N 0.280 119.111 118.700 0.218 0.000 2.049 308 N HA -0.168 4.574 4.740 0.003 0.000 0.198 308 N C 1.748 177.384 175.510 0.209 0.000 1.030 308 N CA 1.140 54.299 53.050 0.182 0.000 0.870 308 N CB -0.279 38.310 38.487 0.170 0.000 1.045 308 N HN 0.182 nan 8.380 nan 0.000 0.434 309 M N 0.455 120.207 119.600 0.252 0.000 2.099 309 M HA -0.044 4.438 4.480 0.003 0.000 0.262 309 M C 1.607 178.145 176.300 0.396 0.000 1.067 309 M CA 1.142 56.633 55.300 0.319 0.000 1.124 309 M CB -1.429 31.215 32.600 0.073 0.000 1.353 309 M HN 0.241 nan 8.290 nan 0.000 0.410 310 N N -0.032 118.898 118.700 0.384 0.000 2.289 310 N HA -0.166 4.575 4.740 0.003 0.000 0.184 310 N C 1.605 177.248 175.510 0.221 0.000 1.016 310 N CA 0.724 54.025 53.050 0.419 0.000 0.872 310 N CB 0.025 38.877 38.487 0.608 0.000 0.973 310 N HN 0.416 nan 8.380 nan 0.000 0.433 311 Q N 0.376 120.271 119.800 0.159 0.000 2.230 311 Q HA -0.004 4.338 4.340 0.003 0.000 0.202 311 Q C 1.796 177.792 176.000 -0.006 0.000 0.963 311 Q CA 0.854 56.679 55.803 0.037 0.000 0.866 311 Q CB 0.147 28.917 28.738 0.054 0.000 0.931 311 Q HN 0.568 nan 8.270 nan 0.000 0.452 312 I N -1.614 118.938 120.570 -0.030 0.000 3.039 312 I HA -0.090 4.081 4.170 0.003 0.000 0.270 312 I C 0.844 176.809 176.117 -0.254 0.000 1.150 312 I CA 0.464 61.617 61.300 -0.245 0.000 1.448 312 I CB 0.211 37.836 38.000 -0.625 0.000 1.197 312 I HN -0.000 nan 8.210 nan 0.000 0.450 313 Y N 0.744 121.145 120.300 0.168 0.000 2.493 313 Y HA 0.374 4.925 4.550 0.002 0.000 0.275 313 Y C 1.538 177.543 175.900 0.174 0.000 1.183 313 Y CA 0.307 58.520 58.100 0.189 0.000 1.258 313 Y CB 0.533 39.180 38.460 0.313 0.000 1.108 313 Y HN 0.252 nan 8.280 nan 0.000 0.521 314 G N -0.957 107.995 108.800 0.254 0.000 2.481 314 G HA2 -0.321 3.641 3.960 0.003 0.000 0.200 314 G HA3 -0.321 3.641 3.960 0.003 0.000 0.200 314 G C 0.998 176.017 174.900 0.198 0.000 1.012 314 G CA 0.150 45.378 45.100 0.213 0.000 0.676 314 G HN 0.247 nan 8.290 nan 0.000 0.488 315 F N 2.136 122.138 119.950 0.087 0.000 2.134 315 F HA 0.138 4.667 4.527 0.003 0.000 0.299 315 F C 2.315 178.069 175.800 -0.076 0.000 1.097 315 F CA 2.454 60.473 58.000 0.032 0.000 1.264 315 F CB -0.148 38.943 39.000 0.151 0.000 1.001 315 F HN 0.390 nan 8.300 nan 0.000 0.479 316 E N -0.325 119.747 120.200 -0.213 0.000 2.051 316 E HA -0.157 4.194 4.350 0.003 0.000 0.192 316 E C 2.495 178.817 176.600 -0.463 0.000 0.991 316 E CA 1.203 57.182 56.400 -0.701 0.000 0.799 316 E CB -0.791 28.442 29.700 -0.778 0.000 0.748 316 E HN 0.475 nan 8.360 nan 0.000 0.449 317 G N 0.895 109.556 108.800 -0.232 0.000 2.442 317 G HA2 -0.334 3.627 3.960 0.003 0.000 0.219 317 G HA3 -0.334 3.627 3.960 0.003 0.000 0.219 317 G C 1.434 176.200 174.900 -0.222 0.000 1.141 317 G CA 0.970 45.991 45.100 -0.131 0.000 0.763 317 G HN 0.405 nan 8.290 nan 0.000 0.554 318 E N -0.167 119.797 120.200 -0.392 0.000 2.072 318 E HA -0.080 4.271 4.350 0.003 0.000 0.191 318 E C 2.656 178.918 176.600 -0.564 0.000 0.985 318 E CA 0.934 56.857 56.400 -0.795 0.000 0.801 318 E CB -0.036 29.232 29.700 -0.720 0.000 0.750 318 E HN 0.256 nan 8.360 nan 0.000 0.452 319 V N 1.395 120.989 119.914 -0.532 0.000 2.407 319 V HA -0.240 3.881 4.120 0.003 0.000 0.248 319 V C 2.220 178.245 176.094 -0.115 0.000 1.055 319 V CA 1.886 64.003 62.300 -0.305 0.000 1.049 319 V CB -0.389 31.213 31.823 -0.368 0.000 0.662 319 V HN 0.215 nan 8.190 nan 0.000 0.455 320 K N 0.244 120.544 120.400 -0.167 0.000 2.097 320 K HA -0.072 4.250 4.320 0.003 0.000 0.205 320 K C 2.303 178.861 176.600 -0.071 0.000 1.050 320 K CA 1.386 57.628 56.287 -0.076 0.000 0.938 320 K CB -0.372 32.071 32.500 -0.095 0.000 0.718 320 K HN 0.471 nan 8.250 nan 0.000 0.442 321 A N 1.610 124.355 122.820 -0.124 0.000 1.930 321 A HA -0.157 4.164 4.320 0.003 0.000 0.217 321 A C 1.778 179.283 177.584 -0.131 0.000 1.175 321 A CA 1.443 53.427 52.037 -0.088 0.000 0.627 321 A CB -0.124 18.861 19.000 -0.025 0.000 0.815 321 A HN 0.169 nan 8.150 nan 0.000 0.443 322 K N -2.807 117.457 120.400 -0.227 0.000 2.284 322 K HA 0.166 4.487 4.320 0.003 0.000 0.198 322 K C 0.513 176.817 176.600 -0.493 0.000 1.048 322 K CA 0.678 56.746 56.287 -0.364 0.000 0.987 322 K CB 0.092 32.309 32.500 -0.472 0.000 0.800 322 K HN 0.563 nan 8.250 nan 0.000 0.486 323 Y N -0.207 120.081 120.300 -0.021 0.000 2.380 323 Y HA 0.174 4.726 4.550 0.003 0.000 0.135 323 Y C 0.718 176.619 175.900 0.002 0.000 1.656 323 Y CA -0.385 57.720 58.100 0.008 0.000 1.574 323 Y CB 0.249 38.745 38.460 0.059 0.000 1.137 323 Y HN -0.131 nan 8.280 nan 0.000 0.310 324 T N -2.643 112.051 114.554 0.234 0.000 2.787 324 T HA 0.625 4.977 4.350 0.003 0.000 0.297 324 T C 0.625 175.402 174.700 0.129 0.000 1.221 324 T CA -0.301 61.873 62.100 0.124 0.000 1.006 324 T CB 1.299 70.224 68.868 0.095 0.000 1.328 324 T HN 0.499 nan 8.240 nan 0.000 0.509 325 A N 0.081 122.961 122.820 0.100 0.000 1.908 325 A HA -0.118 4.203 4.320 0.003 0.000 0.218 325 A C 2.335 180.013 177.584 0.156 0.000 1.181 325 A CA 2.375 54.491 52.037 0.132 0.000 0.627 325 A CB -1.321 17.735 19.000 0.093 0.000 0.818 325 A HN 0.954 nan 8.150 nan 0.000 0.445 326 Q N -1.448 118.413 119.800 0.102 0.000 2.030 326 Q HA -0.256 4.086 4.340 0.003 0.000 0.204 326 Q C 2.049 178.091 176.000 0.070 0.000 0.986 326 Q CA 2.300 58.147 55.803 0.073 0.000 0.843 326 Q CB -0.267 28.498 28.738 0.044 0.000 0.904 326 Q HN 0.569 nan 8.270 nan 0.000 0.420 327 M N -0.601 119.049 119.600 0.083 0.000 2.108 327 M HA -0.211 4.271 4.480 0.003 0.000 0.261 327 M C 1.793 178.198 176.300 0.175 0.000 1.066 327 M CA 1.676 57.011 55.300 0.059 0.000 1.107 327 M CB -0.584 32.050 32.600 0.056 0.000 1.356 327 M HN 0.463 nan 8.290 nan 0.000 0.406 328 Y N 0.968 121.349 120.300 0.135 0.000 2.165 328 Y HA -0.235 4.317 4.550 0.003 0.000 0.286 328 Y C 1.955 177.932 175.900 0.127 0.000 1.155 328 Y CA 2.054 60.235 58.100 0.136 0.000 1.164 328 Y CB -0.362 38.102 38.460 0.007 0.000 0.978 328 Y HN 0.313 nan 8.280 nan 0.000 0.513 329 E N 0.077 120.226 120.200 -0.085 0.000 2.110 329 E HA -0.201 4.151 4.350 0.003 0.000 0.193 329 E C 2.219 178.722 176.600 -0.162 0.000 0.988 329 E CA 1.207 57.511 56.400 -0.160 0.000 0.804 329 E CB -0.852 28.840 29.700 -0.012 0.000 0.745 329 E HN 0.484 nan 8.360 nan 0.000 0.458 330 L N 0.260 121.412 121.223 -0.118 0.000 2.017 330 L HA -0.107 4.234 4.340 0.003 0.000 0.208 330 L C 2.182 178.926 176.870 -0.210 0.000 1.073 330 L CA 1.496 56.242 54.840 -0.158 0.000 0.745 330 L CB -0.856 41.089 42.059 -0.190 0.000 0.894 330 L HN -0.082 nan 8.230 nan 0.000 0.432 331 F N -0.300 119.506 119.950 -0.240 0.000 2.091 331 F HA -0.268 4.260 4.527 0.002 0.000 0.299 331 F C 3.036 178.421 175.800 -0.692 0.000 1.103 331 F CA 1.923 59.690 58.000 -0.389 0.000 1.228 331 F CB -1.232 37.613 39.000 -0.258 0.000 0.984 331 F HN 0.229 nan 8.300 nan 0.000 0.477 332 S N -0.403 115.055 115.700 -0.403 0.000 2.370 332 S HA -0.217 4.255 4.470 0.003 0.000 0.226 332 S C 2.005 176.562 174.600 -0.073 0.000 1.033 332 S CA 1.740 59.776 58.200 -0.274 0.000 1.011 332 S CB -0.342 62.656 63.200 -0.337 0.000 0.852 332 S HN 0.497 nan 8.310 nan 0.000 0.457 333 E N 0.128 120.282 120.200 -0.076 0.000 2.077 333 E HA -0.108 4.243 4.350 0.003 0.000 0.193 333 E C 2.177 178.846 176.600 0.116 0.000 0.989 333 E CA 1.517 57.927 56.400 0.017 0.000 0.800 333 E CB -0.279 29.432 29.700 0.018 0.000 0.746 333 E HN 0.429 nan 8.360 nan 0.000 0.452 334 V N 1.170 121.126 119.914 0.070 0.000 2.295 334 V HA -0.247 3.874 4.120 0.003 0.000 0.246 334 V C 2.088 178.407 176.094 0.376 0.000 1.049 334 V CA 1.561 63.959 62.300 0.163 0.000 1.024 334 V CB -0.625 31.208 31.823 0.018 0.000 0.648 334 V HN 0.165 nan 8.190 nan 0.000 0.447 335 F N 0.881 121.002 119.950 0.285 0.000 2.161 335 F HA -0.157 4.371 4.527 0.002 0.000 0.300 335 F C 2.479 178.372 175.800 0.154 0.000 1.089 335 F CA 1.219 59.383 58.000 0.272 0.000 1.282 335 F CB -1.099 38.048 39.000 0.244 0.000 1.010 335 F HN 0.301 nan 8.300 nan 0.000 0.485 336 E N -1.841 118.507 120.200 0.247 0.000 2.265 336 E HA -0.238 4.114 4.350 0.003 0.000 0.196 336 E C 1.722 178.224 176.600 -0.164 0.000 0.996 336 E CA 1.158 57.543 56.400 -0.025 0.000 0.832 336 E CB -0.362 29.223 29.700 -0.192 0.000 0.756 336 E HN 0.528 nan 8.360 nan 0.000 0.491 337 W N 0.627 122.012 121.300 0.141 0.000 3.197 337 W HA 0.187 4.848 4.660 0.002 0.000 0.274 337 W C 0.123 176.716 176.519 0.123 0.000 1.297 337 W CA -0.668 56.737 57.345 0.100 0.000 1.662 337 W CB 0.270 29.759 29.460 0.048 0.000 1.106 337 W HN -0.109 nan 8.180 nan 0.000 0.663 338 L N 3.850 125.276 121.223 0.338 0.000 2.559 338 L HA 0.030 4.372 4.340 0.003 0.000 0.274 338 L C -1.552 175.454 176.870 0.226 0.000 1.205 338 L CA -1.566 53.452 54.840 0.296 0.000 0.907 338 L CB -0.110 42.134 42.059 0.308 0.000 1.153 338 L HN -0.386 nan 8.230 nan 0.000 0.490 339 P HA 0.017 nan 4.420 nan 0.000 0.271 339 P C 0.404 177.785 177.300 0.136 0.000 1.233 339 P CA -0.125 63.078 63.100 0.171 0.000 0.789 339 P CB 0.747 32.546 31.700 0.164 0.000 0.951 340 L N -0.638 120.650 121.223 0.109 0.000 2.513 340 L HA 0.387 4.728 4.340 0.003 0.000 0.222 340 L C 1.044 177.961 176.870 0.078 0.000 1.096 340 L CA 0.415 55.305 54.840 0.084 0.000 0.857 340 L CB -0.026 42.084 42.059 0.085 0.000 1.026 340 L HN 0.427 nan 8.230 nan 0.000 0.469 341 A N -0.137 122.734 122.820 0.085 0.000 2.601 341 A HA 0.639 4.961 4.320 0.003 0.000 0.291 341 A C -1.581 176.036 177.584 0.056 0.000 1.075 341 A CA -0.381 51.698 52.037 0.070 0.000 0.671 341 A CB 1.812 20.863 19.000 0.085 0.000 1.277 341 A HN 0.019 nan 8.150 nan 0.000 0.417 342 Q N -0.176 119.642 119.800 0.029 0.000 2.289 342 Q HA 0.555 4.897 4.340 0.003 0.000 0.270 342 Q C -1.800 174.184 176.000 -0.026 0.000 1.038 342 Q CA -0.470 55.327 55.803 -0.010 0.000 0.812 342 Q CB 2.239 30.949 28.738 -0.046 0.000 1.300 342 Q HN 1.108 nan 8.270 nan 0.000 0.427 343 C N 6.002 125.282 119.300 -0.034 0.000 2.319 343 C HA 0.641 5.102 4.460 0.003 0.000 0.323 343 C C -0.781 174.170 174.990 -0.064 0.000 1.277 343 C CA -0.579 58.416 59.018 -0.040 0.000 1.517 343 C CB -0.089 27.642 27.740 -0.014 0.000 2.206 343 C HN 0.728 nan 8.230 nan 0.000 0.486 344 I N 6.953 127.476 120.570 -0.079 0.000 2.315 344 I HA 0.334 4.506 4.170 0.003 0.000 0.291 344 I C 0.692 176.772 176.117 -0.061 0.000 1.006 344 I CA 0.132 61.385 61.300 -0.078 0.000 1.265 344 I CB 0.422 38.371 38.000 -0.086 0.000 1.387 344 I HN 0.778 nan 8.210 nan 0.000 0.475 345 N N 4.784 123.457 118.700 -0.045 0.000 2.693 345 N HA -0.211 4.530 4.740 0.003 0.000 0.249 345 N C 1.148 176.640 175.510 -0.029 0.000 1.119 345 N CA 1.349 54.381 53.050 -0.030 0.000 0.717 345 N CB -1.213 37.260 38.487 -0.024 0.000 1.071 345 N HN 1.097 nan 8.380 nan 0.000 0.555 346 G N -1.756 107.024 108.800 -0.033 0.000 2.168 346 G HA2 -0.392 3.570 3.960 0.003 0.000 0.257 346 G HA3 -0.392 3.570 3.960 0.003 0.000 0.257 346 G C 1.025 175.905 174.900 -0.033 0.000 0.997 346 G CA 1.140 46.222 45.100 -0.030 0.000 0.708 346 G HN 0.427 nan 8.290 nan 0.000 0.520 347 K N -1.370 119.003 120.400 -0.046 0.000 2.443 347 K HA 0.372 4.694 4.320 0.003 0.000 0.200 347 K C 0.675 177.202 176.600 -0.123 0.000 1.278 347 K CA 0.572 56.828 56.287 -0.053 0.000 0.925 347 K CB 0.884 33.368 32.500 -0.026 0.000 1.225 347 K HN 0.355 nan 8.250 nan 0.000 0.514 348 V N 2.927 122.733 119.914 -0.181 0.000 2.444 348 V HA 0.352 4.473 4.120 0.003 0.000 0.294 348 V C -0.874 175.103 176.094 -0.194 0.000 1.022 348 V CA -1.032 61.061 62.300 -0.345 0.000 0.850 348 V CB 1.753 33.304 31.823 -0.453 0.000 0.992 348 V HN 0.017 nan 8.190 nan 0.000 0.426 349 L N 6.808 127.947 121.223 -0.141 0.000 2.325 349 L HA 0.721 5.062 4.340 0.003 0.000 0.278 349 L C -0.655 176.191 176.870 -0.041 0.000 1.023 349 L CA 0.009 54.833 54.840 -0.027 0.000 0.811 349 L CB 1.465 43.582 42.059 0.098 0.000 1.249 349 L HN 0.555 nan 8.230 nan 0.000 0.431 350 I N 6.877 127.436 120.570 -0.017 0.000 2.478 350 I HA 0.482 4.654 4.170 0.003 0.000 0.287 350 I C -0.461 175.661 176.117 0.008 0.000 1.042 350 I CA -0.487 60.807 61.300 -0.010 0.000 1.067 350 I CB 1.680 39.673 38.000 -0.012 0.000 1.233 350 I HN 0.633 nan 8.210 nan 0.000 0.431 351 M N 3.947 123.543 119.600 -0.007 0.000 2.618 351 M HA 0.416 4.898 4.480 0.003 0.000 0.281 351 M C 0.021 176.308 176.300 -0.023 0.000 1.267 351 M CA -0.517 54.775 55.300 -0.013 0.000 0.845 351 M CB 1.561 34.124 32.600 -0.060 0.000 1.732 351 M HN 0.604 nan 8.290 nan 0.000 0.461 352 H N 1.505 120.506 119.070 -0.115 0.000 2.326 352 H HA 0.205 4.762 4.556 0.003 0.000 0.301 352 H C 1.405 176.622 175.328 -0.186 0.000 1.081 352 H CA 3.199 59.159 56.048 -0.147 0.000 1.334 352 H CB 0.110 29.732 29.762 -0.235 0.000 1.385 352 H HN 0.873 nan 8.280 nan 0.000 0.504 353 G N -1.649 106.961 108.800 -0.318 0.000 2.695 353 G HA2 0.446 4.408 3.960 0.003 0.000 0.219 353 G HA3 0.446 4.408 3.960 0.003 0.000 0.219 353 G C 0.507 175.314 174.900 -0.154 0.000 1.295 353 G CA 0.434 45.283 45.100 -0.418 0.000 0.882 353 G HN 0.810 nan 8.290 nan 0.000 0.570 354 G N -1.349 107.318 108.800 -0.221 0.000 2.452 354 G HA2 0.330 4.292 3.960 0.003 0.000 0.224 354 G HA3 0.330 4.292 3.960 0.003 0.000 0.224 354 G C -0.708 173.731 174.900 -0.768 0.000 1.208 354 G CA -0.447 44.491 45.100 -0.270 0.000 0.946 354 G HN 0.354 nan 8.290 nan 0.000 0.481 355 L N -0.549 119.901 121.223 -1.288 0.000 2.855 355 L HA 0.680 5.022 4.340 0.003 0.000 0.204 355 L C -0.021 176.055 176.870 -1.324 0.000 1.206 355 L CA -0.599 53.274 54.840 -1.611 0.000 0.942 355 L CB 0.239 41.374 42.059 -1.540 0.000 1.832 355 L HN 0.387 nan 8.230 nan 0.000 0.522 356 F N -1.671 117.983 119.950 -0.494 0.000 2.523 356 F HA 0.202 4.731 4.527 0.003 0.000 0.329 356 F C 1.153 176.897 175.800 -0.092 0.000 1.061 356 F CA -0.587 57.288 58.000 -0.208 0.000 0.967 356 F CB 1.540 40.462 39.000 -0.131 0.000 1.218 356 F HN 0.376 nan 8.300 nan 0.000 0.480 357 S N -1.302 114.501 115.700 0.173 0.000 2.562 357 S HA 0.131 4.603 4.470 0.003 0.000 0.221 357 S C -0.223 174.446 174.600 0.114 0.000 0.975 357 S CA 0.096 58.369 58.200 0.122 0.000 0.918 357 S CB -0.806 62.455 63.200 0.103 0.000 0.772 357 S HN 0.637 nan 8.310 nan 0.000 0.531 358 E N 0.761 121.042 120.200 0.134 0.000 2.340 358 E HA 0.558 4.909 4.350 0.003 0.000 0.273 358 E C -1.665 175.001 176.600 0.110 0.000 0.891 358 E CA -0.932 55.525 56.400 0.096 0.000 0.757 358 E CB 0.653 30.390 29.700 0.062 0.000 1.231 358 E HN -0.068 nan 8.360 nan 0.000 0.439 359 D N 0.534 120.986 120.400 0.086 0.000 2.344 359 D HA 0.422 5.064 4.640 0.003 0.000 0.244 359 D C 1.112 177.447 176.300 0.058 0.000 1.134 359 D CA 1.023 55.079 54.000 0.093 0.000 0.930 359 D CB 1.333 42.178 40.800 0.074 0.000 1.175 359 D HN 0.730 nan 8.370 nan 0.000 0.437 360 G N -0.018 108.822 108.800 0.065 0.000 2.175 360 G HA2 -0.235 3.726 3.960 0.003 0.000 0.244 360 G HA3 -0.235 3.726 3.960 0.003 0.000 0.244 360 G C 0.267 175.145 174.900 -0.037 0.000 0.982 360 G CA 0.068 45.173 45.100 0.008 0.000 0.641 360 G HN 0.469 nan 8.290 nan 0.000 0.527 361 V N 2.162 122.048 119.914 -0.045 0.000 2.655 361 V HA 0.540 4.661 4.120 0.003 0.000 0.300 361 V C 1.161 177.197 176.094 -0.097 0.000 1.044 361 V CA 0.789 62.972 62.300 -0.195 0.000 1.095 361 V CB 1.082 32.473 31.823 -0.720 0.000 0.952 361 V HN 0.836 nan 8.190 nan 0.000 0.485 362 T N 1.884 116.358 114.554 -0.133 0.000 2.942 362 T HA 0.583 4.935 4.350 0.003 0.000 0.289 362 T C 0.948 175.611 174.700 -0.063 0.000 1.044 362 T CA -0.853 61.167 62.100 -0.133 0.000 1.023 362 T CB 1.350 70.149 68.868 -0.114 0.000 1.123 362 T HN 0.254 nan 8.240 nan 0.000 0.512 363 L N 0.152 121.338 121.223 -0.063 0.000 2.079 363 L HA -0.075 4.267 4.340 0.003 0.000 0.210 363 L C 2.467 179.338 176.870 0.001 0.000 1.081 363 L CA 1.807 56.649 54.840 0.003 0.000 0.752 363 L CB -0.614 41.436 42.059 -0.014 0.000 0.896 363 L HN 0.798 nan 8.230 nan 0.000 0.433 364 D N -0.176 120.210 120.400 -0.023 0.000 2.144 364 D HA -0.190 4.451 4.640 0.003 0.000 0.200 364 D C 1.750 178.042 176.300 -0.015 0.000 0.978 364 D CA 0.948 54.939 54.000 -0.015 0.000 0.833 364 D CB 0.094 40.881 40.800 -0.022 0.000 0.961 364 D HN 0.198 nan 8.370 nan 0.000 0.470 365 D N -0.182 120.196 120.400 -0.036 0.000 2.133 365 D HA -0.152 4.489 4.640 0.003 0.000 0.195 365 D C 2.170 178.457 176.300 -0.020 0.000 0.997 365 D CA 0.748 54.718 54.000 -0.048 0.000 0.840 365 D CB -0.196 40.538 40.800 -0.110 0.000 0.947 365 D HN 0.390 nan 8.370 nan 0.000 0.452 366 I N 0.240 120.814 120.570 0.007 0.000 2.252 366 I HA -0.197 3.974 4.170 0.003 0.000 0.245 366 I C 2.565 178.717 176.117 0.057 0.000 1.102 366 I CA 0.647 61.982 61.300 0.059 0.000 1.385 366 I CB -0.169 37.904 38.000 0.121 0.000 1.064 366 I HN -0.114 nan 8.210 nan 0.000 0.414 367 R N 1.499 122.025 120.500 0.045 0.000 2.127 367 R HA -0.173 4.168 4.340 0.003 0.000 0.238 367 R C 1.902 178.229 176.300 0.044 0.000 1.134 367 R CA 1.525 57.652 56.100 0.045 0.000 0.975 367 R CB 0.019 30.338 30.300 0.032 0.000 0.865 367 R HN 0.278 nan 8.270 nan 0.000 0.447 368 K N -0.214 120.205 120.400 0.031 0.000 2.393 368 K HA 0.138 4.459 4.320 0.003 0.000 0.193 368 K C 0.025 176.643 176.600 0.031 0.000 1.026 368 K CA -0.107 56.197 56.287 0.028 0.000 1.064 368 K CB 0.332 32.840 32.500 0.014 0.000 0.833 368 K HN 0.173 nan 8.250 nan 0.000 0.521 369 I N 2.699 123.291 120.570 0.036 0.000 2.741 369 I HA -0.109 4.063 4.170 0.003 0.000 0.288 369 I C 0.594 176.732 176.117 0.035 0.000 1.192 369 I CA 0.421 61.743 61.300 0.037 0.000 1.426 369 I CB 0.150 38.181 38.000 0.052 0.000 1.367 369 I HN 0.175 nan 8.210 nan 0.000 0.563 370 E N 7.584 127.796 120.200 0.020 0.000 1.996 370 E HA 0.080 4.431 4.350 0.003 0.000 0.280 370 E C 0.997 177.579 176.600 -0.031 0.000 1.092 370 E CA -0.478 55.924 56.400 0.003 0.000 0.862 370 E CB 0.521 30.221 29.700 -0.000 0.000 1.066 370 E HN 0.601 nan 8.360 nan 0.000 0.396 371 R N 3.426 123.893 120.500 -0.055 0.000 2.312 371 R HA 0.039 4.381 4.340 0.003 0.000 0.205 371 R C 0.030 176.216 176.300 -0.190 0.000 0.904 371 R CA -0.133 55.925 56.100 -0.070 0.000 1.052 371 R CB -0.108 30.187 30.300 -0.008 0.000 1.014 371 R HN 0.249 nan 8.270 nan 0.000 0.503 372 N N 2.893 121.367 118.700 -0.377 0.000 2.819 372 N HA 0.000 4.742 4.740 0.003 0.000 0.284 372 N C -0.868 174.435 175.510 -0.346 0.000 1.196 372 N CA -0.230 52.434 53.050 -0.644 0.000 1.114 372 N CB 0.216 37.896 38.487 -1.345 0.000 1.437 372 N HN 0.502 nan 8.380 nan 0.000 0.518 373 R N -1.092 119.288 120.500 -0.199 0.000 2.829 373 R HA 0.195 4.536 4.340 0.003 0.000 0.283 373 R C -1.392 174.897 176.300 -0.019 0.000 1.013 373 R CA -0.938 55.110 56.100 -0.087 0.000 0.848 373 R CB 0.403 30.668 30.300 -0.059 0.000 1.291 373 R HN -0.034 nan 8.270 nan 0.000 0.496 374 Q N 1.334 121.147 119.800 0.021 0.000 2.327 374 Q HA 0.318 4.659 4.340 0.003 0.000 0.254 374 Q C -2.046 173.991 176.000 0.062 0.000 0.952 374 Q CA -1.628 54.213 55.803 0.063 0.000 0.884 374 Q CB 0.826 29.613 28.738 0.081 0.000 1.224 374 Q HN 0.420 nan 8.270 nan 0.000 0.422 375 P HA 0.201 nan 4.420 nan 0.000 0.274 375 P C -2.323 175.022 177.300 0.075 0.000 1.231 375 P CA -1.158 61.998 63.100 0.093 0.000 0.790 375 P CB -0.251 31.538 31.700 0.149 0.000 0.951 376 P HA 0.127 nan 4.420 nan 0.000 0.273 376 P C 0.062 177.370 177.300 0.013 0.000 1.250 376 P CA -0.004 63.117 63.100 0.034 0.000 0.793 376 P CB 0.568 32.288 31.700 0.034 0.000 1.011 377 D N -1.406 118.987 120.400 -0.012 0.000 2.363 377 D HA 0.014 4.655 4.640 0.003 0.000 0.220 377 D C 0.757 177.026 176.300 -0.051 0.000 0.994 377 D CA 0.897 54.864 54.000 -0.056 0.000 0.890 377 D CB 0.013 40.783 40.800 -0.051 0.000 0.906 377 D HN 0.468 nan 8.370 nan 0.000 0.530 378 S N -1.943 113.753 115.700 -0.007 0.000 2.587 378 S HA 0.647 5.119 4.470 0.003 0.000 0.269 378 S C -0.037 174.591 174.600 0.046 0.000 1.154 378 S CA -0.187 58.022 58.200 0.014 0.000 0.824 378 S CB 2.009 65.215 63.200 0.009 0.000 1.118 378 S HN 0.384 nan 8.310 nan 0.000 0.462 379 G N 1.163 110.005 108.800 0.071 0.000 2.603 379 G HA2 0.095 4.057 3.960 0.003 0.000 0.686 379 G HA3 0.095 4.057 3.960 0.003 0.000 0.686 379 G C -2.735 172.258 174.900 0.155 0.000 1.286 379 G CA -0.171 44.983 45.100 0.090 0.000 0.871 379 G HN 0.680 nan 8.290 nan 0.000 0.568 380 P HA -0.043 nan 4.420 nan 0.000 0.218 380 P C 2.123 179.609 177.300 0.310 0.000 1.149 380 P CA 1.803 65.114 63.100 0.352 0.000 0.817 380 P CB 0.028 31.794 31.700 0.110 0.000 0.785 381 M N -1.160 118.547 119.600 0.178 0.000 2.229 381 M HA -0.161 4.321 4.480 0.003 0.000 0.264 381 M C 2.080 178.471 176.300 0.152 0.000 1.063 381 M CA 1.657 57.045 55.300 0.146 0.000 1.114 381 M CB -0.682 31.978 32.600 0.099 0.000 1.387 381 M HN 0.020 nan 8.290 nan 0.000 0.420 382 C N 0.950 120.346 119.300 0.159 0.000 2.453 382 C HA -0.140 4.322 4.460 0.003 0.000 0.277 382 C C 2.158 177.279 174.990 0.219 0.000 1.262 382 C CA 1.508 60.646 59.018 0.200 0.000 1.718 382 C CB -1.078 26.727 27.740 0.108 0.000 2.031 382 C HN 0.583 nan 8.230 nan 0.000 0.480 383 D N 0.732 121.213 120.400 0.135 0.000 2.104 383 D HA -0.112 4.530 4.640 0.003 0.000 0.194 383 D C 2.145 178.358 176.300 -0.146 0.000 0.994 383 D CA 1.298 55.301 54.000 0.006 0.000 0.830 383 D CB -0.591 40.173 40.800 -0.059 0.000 0.959 383 D HN 0.528 nan 8.370 nan 0.000 0.452 384 L N 0.179 121.315 121.223 -0.145 0.000 2.043 384 L HA -0.175 4.166 4.340 0.003 0.000 0.212 384 L C 2.381 179.166 176.870 -0.142 0.000 1.075 384 L CA 0.881 55.609 54.840 -0.187 0.000 0.752 384 L CB -0.259 41.789 42.059 -0.018 0.000 0.891 384 L HN 0.069 nan 8.230 nan 0.000 0.432 385 L N -3.208 117.971 121.223 -0.074 0.000 2.446 385 L HA -0.086 4.256 4.340 0.003 0.000 0.219 385 L C 1.574 178.152 176.870 -0.488 0.000 1.116 385 L CA 0.658 55.370 54.840 -0.212 0.000 0.844 385 L CB -0.159 41.802 42.059 -0.163 0.000 0.970 385 L HN 0.346 nan 8.230 nan 0.000 0.457 386 W N -0.911 120.257 121.300 -0.220 0.000 2.782 386 W HA 0.128 4.789 4.660 0.003 0.000 0.268 386 W C 1.547 178.112 176.519 0.076 0.000 1.043 386 W CA -0.143 57.138 57.345 -0.107 0.000 1.387 386 W CB 0.380 29.859 29.460 0.033 0.000 0.904 386 W HN -0.096 nan 8.180 nan 0.000 0.625 387 S N 0.947 116.764 115.700 0.195 0.000 2.600 387 S HA 0.330 4.802 4.470 0.003 0.000 0.265 387 S C -0.316 174.499 174.600 0.357 0.000 1.325 387 S CA -0.174 58.187 58.200 0.269 0.000 1.002 387 S CB 1.268 64.569 63.200 0.168 0.000 0.921 387 S HN -0.024 nan 8.310 nan 0.000 0.554 388 D N 1.187 121.775 120.400 0.312 0.000 2.732 388 D HA 0.479 5.120 4.640 0.003 0.000 0.229 388 D C -2.873 173.212 176.300 -0.359 0.000 1.152 388 D CA -1.380 52.670 54.000 0.084 0.000 0.854 388 D CB 2.041 42.838 40.800 -0.004 0.000 1.590 388 D HN 0.338 nan 8.370 nan 0.000 0.468 389 P HA 0.095 nan 4.420 nan 0.000 0.271 389 P C -0.880 176.150 177.300 -0.449 0.000 1.218 389 P CA -0.149 62.328 63.100 -1.039 0.000 0.780 389 P CB 0.857 32.032 31.700 -0.875 0.000 0.901 390 Q N 2.858 122.508 119.800 -0.251 0.000 2.433 390 Q HA 0.520 4.862 4.340 0.003 0.000 0.279 390 Q C -2.364 173.655 176.000 0.031 0.000 1.105 390 Q CA -2.124 53.623 55.803 -0.094 0.000 0.815 390 Q CB 1.694 30.390 28.738 -0.069 0.000 1.403 390 Q HN 0.124 nan 8.270 nan 0.000 0.435 391 P HA -0.156 nan 4.420 nan 0.000 0.220 391 P C -0.050 177.252 177.300 0.004 0.000 1.152 391 P CA 1.099 64.219 63.100 0.032 0.000 0.812 391 P CB 0.198 31.895 31.700 -0.005 0.000 0.792 392 Q N 0.758 120.550 119.800 -0.014 0.000 2.306 392 Q HA 0.119 4.461 4.340 0.003 0.000 0.241 392 Q C -0.244 175.737 176.000 -0.030 0.000 0.948 392 Q CA -0.322 55.469 55.803 -0.020 0.000 0.886 392 Q CB 0.257 28.986 28.738 -0.014 0.000 1.227 392 Q HN -0.041 nan 8.270 nan 0.000 0.457 393 N N 0.312 118.995 118.700 -0.029 0.000 2.441 393 N HA 0.408 5.149 4.740 0.003 0.000 0.251 393 N C 0.363 175.870 175.510 -0.005 0.000 1.242 393 N CA 1.526 54.560 53.050 -0.027 0.000 0.898 393 N CB 0.610 39.087 38.487 -0.017 0.000 1.100 393 N HN 0.887 nan 8.380 nan 0.000 0.443 394 G N 0.720 109.526 108.800 0.011 0.000 2.362 394 G HA2 -0.064 3.898 3.960 0.003 0.000 0.517 394 G HA3 -0.064 3.898 3.960 0.003 0.000 0.517 394 G C -1.291 173.644 174.900 0.058 0.000 1.256 394 G CA -0.894 44.225 45.100 0.032 0.000 1.027 394 G HN 0.591 nan 8.290 nan 0.000 0.491 395 R N -0.597 119.940 120.500 0.063 0.000 2.744 395 R HA 0.755 5.096 4.340 0.003 0.000 0.279 395 R C -0.758 175.575 176.300 0.055 0.000 0.977 395 R CA -0.693 55.455 56.100 0.081 0.000 0.906 395 R CB 2.209 32.570 30.300 0.102 0.000 1.197 395 R HN 0.573 nan 8.270 nan 0.000 0.463 396 S N 1.494 117.227 115.700 0.054 0.000 2.566 396 S HA 0.473 4.945 4.470 0.003 0.000 0.298 396 S C 0.141 174.767 174.600 0.045 0.000 1.083 396 S CA -0.814 57.408 58.200 0.038 0.000 0.978 396 S CB 1.329 64.542 63.200 0.022 0.000 1.073 396 S HN 0.392 nan 8.310 nan 0.000 0.491 397 I N 2.341 122.931 120.570 0.033 0.000 2.752 397 I HA -0.023 4.148 4.170 0.003 0.000 0.289 397 I C 0.975 177.110 176.117 0.030 0.000 1.197 397 I CA 0.276 61.594 61.300 0.029 0.000 1.432 397 I CB 0.475 38.485 38.000 0.018 0.000 1.359 397 I HN 0.531 nan 8.210 nan 0.000 0.571 398 S N 5.392 121.114 115.700 0.037 0.000 2.549 398 S HA 0.103 4.574 4.470 0.003 0.000 0.279 398 S C 1.117 175.734 174.600 0.028 0.000 1.321 398 S CA -0.498 57.729 58.200 0.045 0.000 1.054 398 S CB 0.652 63.896 63.200 0.074 0.000 0.899 398 S HN 0.592 nan 8.310 nan 0.000 0.497 399 K N 3.165 123.580 120.400 0.025 0.000 2.360 399 K HA -0.033 4.288 4.320 0.003 0.000 0.201 399 K C 1.901 178.518 176.600 0.029 0.000 1.046 399 K CA 1.026 57.324 56.287 0.018 0.000 0.945 399 K CB -0.033 32.472 32.500 0.010 0.000 0.750 399 K HN 0.582 nan 8.250 nan 0.000 0.464 400 R N -0.389 120.141 120.500 0.051 0.000 2.276 400 R HA 0.001 4.343 4.340 0.003 0.000 0.203 400 R C 1.278 177.575 176.300 -0.006 0.000 1.017 400 R CA 0.721 56.864 56.100 0.071 0.000 1.010 400 R CB 0.085 30.494 30.300 0.181 0.000 0.900 400 R HN 0.390 nan 8.270 nan 0.000 0.469 401 G N 0.669 109.453 108.800 -0.027 0.000 2.176 401 G HA2 -0.255 3.706 3.960 0.003 0.000 0.253 401 G HA3 -0.255 3.706 3.960 0.003 0.000 0.253 401 G C -0.121 174.699 174.900 -0.134 0.000 0.979 401 G CA 0.152 45.212 45.100 -0.068 0.000 0.641 401 G HN 0.305 nan 8.290 nan 0.000 0.530 402 V N -0.941 118.866 119.914 -0.179 0.000 2.971 402 V HA 0.828 4.950 4.120 0.003 0.000 0.309 402 V C 0.668 176.708 176.094 -0.091 0.000 1.130 402 V CA 1.159 63.311 62.300 -0.246 0.000 0.964 402 V CB 1.496 32.944 31.823 -0.626 0.000 1.029 402 V HN 2.223 nan 8.190 nan 0.000 0.427 403 S N 2.728 118.405 115.700 -0.039 0.000 3.387 403 S HA -0.180 4.291 4.470 0.003 0.000 0.633 403 S C -0.028 174.621 174.600 0.081 0.000 2.641 403 S CA 1.026 59.261 58.200 0.058 0.000 2.931 403 S CB -1.358 61.930 63.200 0.146 0.000 0.327 403 S HN 2.745 nan 8.310 nan 0.000 1.716 404 C N 0.629 120.005 119.300 0.127 0.000 3.285 404 C HA 0.863 5.325 4.460 0.003 0.000 0.320 404 C C -0.839 174.261 174.990 0.183 0.000 1.411 404 C CA -0.778 58.319 59.018 0.132 0.000 1.429 404 C CB 1.070 28.888 27.740 0.130 0.000 1.812 404 C HN 0.938 nan 8.230 nan 0.000 0.454 405 Q N 0.937 120.817 119.800 0.134 0.000 2.257 405 Q HA 0.620 4.962 4.340 0.003 0.000 0.255 405 Q C -1.083 175.005 176.000 0.145 0.000 0.920 405 Q CA -0.053 55.801 55.803 0.085 0.000 0.927 405 Q CB 1.508 30.249 28.738 0.004 0.000 1.229 405 Q HN 0.704 nan 8.270 nan 0.000 0.433 406 F N -0.808 119.176 119.950 0.058 0.000 2.482 406 F HA 0.798 5.327 4.527 0.003 0.000 0.331 406 F C 0.292 176.150 175.800 0.097 0.000 1.115 406 F CA -1.139 56.898 58.000 0.062 0.000 0.955 406 F CB 0.783 39.810 39.000 0.045 0.000 1.136 406 F HN 0.486 nan 8.300 nan 0.000 0.452 407 G N 1.925 110.769 108.800 0.072 0.000 2.557 407 G HA2 0.486 4.447 3.960 0.003 0.000 0.292 407 G HA3 0.486 4.447 3.960 0.003 0.000 0.292 407 G C -2.191 172.463 174.900 -0.411 0.000 1.237 407 G CA -1.807 43.217 45.100 -0.125 0.000 0.978 407 G HN 0.482 nan 8.290 nan 0.000 0.498 408 P HA -0.049 nan 4.420 nan 0.000 0.221 408 P C 1.100 178.268 177.300 -0.221 0.000 1.150 408 P CA 1.276 63.928 63.100 -0.747 0.000 0.800 408 P CB 0.106 31.555 31.700 -0.419 0.000 0.787 409 D N -0.049 120.284 120.400 -0.111 0.000 2.144 409 D HA -0.120 4.522 4.640 0.003 0.000 0.199 409 D C 1.844 178.173 176.300 0.049 0.000 0.984 409 D CA 0.927 54.920 54.000 -0.011 0.000 0.834 409 D CB -1.454 39.347 40.800 0.002 0.000 0.955 409 D HN 0.045 nan 8.370 nan 0.000 0.465 410 V N 0.953 120.915 119.914 0.081 0.000 2.307 410 V HA -0.227 3.894 4.120 0.003 0.000 0.245 410 V C 2.640 178.854 176.094 0.199 0.000 1.045 410 V CA 2.220 64.615 62.300 0.158 0.000 1.024 410 V CB -0.966 30.999 31.823 0.237 0.000 0.651 410 V HN 0.297 nan 8.190 nan 0.000 0.449 411 T N -0.184 114.513 114.554 0.238 0.000 2.674 411 T HA -0.263 4.088 4.350 0.003 0.000 0.265 411 T C 1.931 176.782 174.700 0.252 0.000 1.039 411 T CA 1.935 64.214 62.100 0.297 0.000 1.150 411 T CB -0.251 68.885 68.868 0.446 0.000 0.864 411 T HN 0.471 nan 8.240 nan 0.000 0.427 412 K N 1.302 121.802 120.400 0.166 0.000 2.044 412 K HA -0.136 4.185 4.320 0.003 0.000 0.210 412 K C 2.504 179.182 176.600 0.130 0.000 1.049 412 K CA 1.490 57.857 56.287 0.133 0.000 0.927 412 K CB -0.434 32.114 32.500 0.081 0.000 0.713 412 K HN 0.275 nan 8.250 nan 0.000 0.443 413 A N 0.595 123.492 122.820 0.129 0.000 1.908 413 A HA -0.181 4.141 4.320 0.003 0.000 0.218 413 A C 2.060 179.726 177.584 0.136 0.000 1.181 413 A CA 1.578 53.682 52.037 0.113 0.000 0.627 413 A CB -0.885 18.178 19.000 0.105 0.000 0.818 413 A HN 0.569 nan 8.150 nan 0.000 0.445 414 F N 0.463 120.450 119.950 0.061 0.000 2.134 414 F HA -0.109 4.419 4.527 0.003 0.000 0.299 414 F C 1.891 177.727 175.800 0.058 0.000 1.097 414 F CA 1.671 59.710 58.000 0.064 0.000 1.264 414 F CB -0.169 38.882 39.000 0.084 0.000 1.001 414 F HN 0.141 nan 8.300 nan 0.000 0.479 415 L N 0.034 121.369 121.223 0.186 0.000 2.046 415 L HA -0.194 4.147 4.340 0.003 0.000 0.208 415 L C 2.375 179.233 176.870 -0.021 0.000 1.077 415 L CA 1.615 56.506 54.840 0.085 0.000 0.747 415 L CB -0.825 41.337 42.059 0.170 0.000 0.896 415 L HN 0.164 nan 8.230 nan 0.000 0.432 416 E N 0.064 120.266 120.200 0.004 0.000 2.031 416 E HA -0.297 4.055 4.350 0.003 0.000 0.193 416 E C 2.089 178.649 176.600 -0.067 0.000 0.994 416 E CA 1.490 57.881 56.400 -0.015 0.000 0.800 416 E CB -0.100 29.606 29.700 0.010 0.000 0.752 416 E HN 0.452 nan 8.360 nan 0.000 0.447 417 E N 0.614 120.750 120.200 -0.107 0.000 2.118 417 E HA -0.175 4.176 4.350 0.003 0.000 0.195 417 E C 1.403 177.893 176.600 -0.183 0.000 0.992 417 E CA 0.998 57.315 56.400 -0.139 0.000 0.804 417 E CB 0.155 29.760 29.700 -0.158 0.000 0.741 417 E HN 0.132 nan 8.360 nan 0.000 0.458 418 N N 0.540 119.077 118.700 -0.273 0.000 2.280 418 N HA -0.030 4.712 4.740 0.003 0.000 0.192 418 N C -0.366 175.054 175.510 -0.150 0.000 1.109 418 N CA 0.166 53.055 53.050 -0.268 0.000 0.855 418 N CB 0.201 38.388 38.487 -0.500 0.000 0.974 418 N HN 0.275 nan 8.380 nan 0.000 0.482 419 N N 0.602 119.240 118.700 -0.103 0.000 2.740 419 N HA -0.179 4.563 4.740 0.003 0.000 0.248 419 N C -1.091 174.399 175.510 -0.033 0.000 1.062 419 N CA 0.086 53.105 53.050 -0.051 0.000 0.704 419 N CB -0.950 37.510 38.487 -0.045 0.000 0.968 419 N HN 0.212 nan 8.380 nan 0.000 0.547 420 L N -0.314 120.893 121.223 -0.026 0.000 2.332 420 L HA 0.385 4.727 4.340 0.003 0.000 0.269 420 L C 1.089 177.991 176.870 0.054 0.000 1.016 420 L CA -0.990 53.852 54.840 0.004 0.000 0.809 420 L CB 1.097 43.167 42.059 0.019 0.000 1.280 420 L HN -0.039 nan 8.230 nan 0.000 0.447 421 D N -0.601 119.841 120.400 0.070 0.000 2.269 421 D HA 0.057 4.699 4.640 0.003 0.000 0.220 421 D C -0.614 175.869 176.300 0.305 0.000 0.962 421 D CA 1.400 55.505 54.000 0.175 0.000 0.884 421 D CB 0.436 41.378 40.800 0.238 0.000 1.023 421 D HN 0.430 nan 8.370 nan 0.000 0.484 422 Y N -1.012 119.342 120.300 0.089 0.000 2.779 422 Y HA 0.448 4.999 4.550 0.003 0.000 0.340 422 Y C -1.496 174.474 175.900 0.116 0.000 1.252 422 Y CA -1.902 56.264 58.100 0.111 0.000 1.072 422 Y CB 0.493 39.008 38.460 0.092 0.000 1.343 422 Y HN -0.153 nan 8.280 nan 0.000 0.450 423 I N 0.453 121.154 120.570 0.218 0.000 2.693 423 I HA 0.823 4.994 4.170 0.003 0.000 0.303 423 I C -1.355 174.875 176.117 0.189 0.000 1.025 423 I CA -1.284 60.069 61.300 0.088 0.000 1.086 423 I CB 2.432 40.492 38.000 0.100 0.000 1.268 423 I HN 0.634 nan 8.210 nan 0.000 0.440 424 I N 3.981 124.602 120.570 0.086 0.000 2.447 424 I HA 0.498 4.670 4.170 0.003 0.000 0.287 424 I C -0.581 175.579 176.117 0.072 0.000 1.023 424 I CA -0.563 60.819 61.300 0.137 0.000 1.083 424 I CB 1.798 39.866 38.000 0.113 0.000 1.245 424 I HN 0.767 nan 8.210 nan 0.000 0.434 425 R N 3.806 124.353 120.500 0.077 0.000 2.885 425 R HA 0.832 5.173 4.340 0.003 0.000 0.260 425 R C -1.023 175.281 176.300 0.007 0.000 1.107 425 R CA -0.680 55.427 56.100 0.010 0.000 0.978 425 R CB 1.127 31.422 30.300 -0.009 0.000 1.227 425 R HN 0.373 nan 8.270 nan 0.000 0.473 426 S N -2.155 113.485 115.700 -0.099 0.000 4.353 426 S HA 0.287 4.759 4.470 0.003 0.000 0.229 426 S C -0.538 174.001 174.600 -0.101 0.000 1.098 426 S CA 0.294 58.460 58.200 -0.056 0.000 1.695 426 S CB -0.115 63.076 63.200 -0.016 0.000 1.097 426 S HN 1.009 nan 8.310 nan 0.000 0.745 427 H N 0.816 119.710 119.070 -0.293 0.000 3.642 427 H HA -0.131 4.427 4.556 0.003 0.000 0.185 427 H C -0.614 174.631 175.328 -0.138 0.000 0.992 427 H CA 1.571 57.440 56.048 -0.298 0.000 1.216 427 H CB -1.054 28.356 29.762 -0.588 0.000 1.055 427 H HN 0.447 nan 8.280 nan 0.000 0.351 428 E N -0.018 120.060 120.200 -0.203 0.000 2.275 428 E HA 0.441 4.793 4.350 0.003 0.000 0.270 428 E C -0.777 175.372 176.600 -0.752 0.000 0.882 428 E CA -0.490 55.665 56.400 -0.407 0.000 0.758 428 E CB 3.015 32.530 29.700 -0.308 0.000 1.195 428 E HN 0.092 nan 8.360 nan 0.000 0.419 429 V N 3.809 123.091 119.914 -1.054 0.000 2.585 429 V HA 0.081 4.202 4.120 0.003 0.000 0.296 429 V C -0.716 174.938 176.094 -0.732 0.000 1.035 429 V CA 0.459 61.894 62.300 -1.441 0.000 1.084 429 V CB 0.259 31.455 31.823 -1.045 0.000 0.953 429 V HN 0.491 nan 8.190 nan 0.000 0.483 430 K N 5.613 125.661 120.400 -0.586 0.000 2.324 430 K HA 0.553 4.875 4.320 0.003 0.000 0.253 430 K C 0.747 177.196 176.600 -0.251 0.000 0.932 430 K CA 0.022 56.104 56.287 -0.342 0.000 0.799 430 K CB 1.878 34.203 32.500 -0.291 0.000 1.154 430 K HN 0.676 nan 8.250 nan 0.000 0.425 431 A N 2.161 124.846 122.820 -0.225 0.000 1.940 431 A HA -0.158 4.164 4.320 0.003 0.000 0.219 431 A C 1.261 178.750 177.584 -0.158 0.000 1.176 431 A CA 1.532 53.470 52.037 -0.165 0.000 0.631 431 A CB -0.074 18.837 19.000 -0.149 0.000 0.814 431 A HN 0.655 nan 8.150 nan 0.000 0.446 432 E N -1.819 118.240 120.200 -0.235 0.000 2.479 432 E HA 0.222 4.574 4.350 0.003 0.000 0.193 432 E C 1.321 177.822 176.600 -0.165 0.000 1.049 432 E CA 0.693 56.944 56.400 -0.248 0.000 0.870 432 E CB 0.227 29.660 29.700 -0.445 0.000 0.944 432 E HN 0.766 nan 8.360 nan 0.000 0.492 433 G N 1.142 109.871 108.800 -0.118 0.000 2.234 433 G HA2 -0.290 3.672 3.960 0.003 0.000 0.235 433 G HA3 -0.290 3.672 3.960 0.003 0.000 0.235 433 G C 0.064 175.042 174.900 0.131 0.000 0.997 433 G CA 0.553 45.678 45.100 0.043 0.000 0.623 433 G HN 0.327 nan 8.290 nan 0.000 0.514 434 Y N -1.042 119.152 120.300 -0.177 0.000 2.689 434 Y HA 0.844 5.395 4.550 0.003 0.000 0.333 434 Y C -0.866 174.844 175.900 -0.317 0.000 1.208 434 Y CA -1.069 56.873 58.100 -0.264 0.000 1.055 434 Y CB 0.994 39.108 38.460 -0.578 0.000 1.304 434 Y HN 0.349 nan 8.280 nan 0.000 0.455 435 E N 0.937 121.007 120.200 -0.215 0.000 2.372 435 E HA 0.651 5.002 4.350 0.003 0.000 0.279 435 E C -2.281 174.270 176.600 -0.081 0.000 0.946 435 E CA -1.019 55.217 56.400 -0.274 0.000 0.769 435 E CB 2.804 32.358 29.700 -0.244 0.000 1.230 435 E HN 0.671 nan 8.360 nan 0.000 0.442 436 V N 2.657 122.528 119.914 -0.072 0.000 2.326 436 V HA 0.690 4.812 4.120 0.003 0.000 0.281 436 V C 0.093 176.163 176.094 -0.041 0.000 1.015 436 V CA -0.304 61.999 62.300 0.006 0.000 0.823 436 V CB 0.510 32.378 31.823 0.076 0.000 1.009 436 V HN 0.747 nan 8.190 nan 0.000 0.436 437 A N 2.542 125.316 122.820 -0.077 0.000 2.284 437 A HA 0.763 5.084 4.320 0.003 0.000 0.317 437 A C 0.502 178.087 177.584 0.001 0.000 1.120 437 A CA -0.575 51.386 52.037 -0.127 0.000 0.900 437 A CB 0.187 18.977 19.000 -0.351 0.000 1.319 437 A HN 1.088 nan 8.150 nan 0.000 0.494 438 H N -1.094 117.975 119.070 -0.001 0.000 2.713 438 H HA -0.194 4.363 4.556 0.003 0.000 0.311 438 H C 1.225 176.575 175.328 0.038 0.000 1.175 438 H CA 0.837 56.901 56.048 0.027 0.000 1.143 438 H CB -1.539 28.260 29.762 0.062 0.000 1.434 438 H HN 2.081 nan 8.280 nan 0.000 0.418 439 G N -1.157 107.719 108.800 0.127 0.000 2.179 439 G HA2 -0.139 3.823 3.960 0.003 0.000 0.257 439 G HA3 -0.139 3.823 3.960 0.003 0.000 0.257 439 G C 1.138 176.076 174.900 0.064 0.000 1.010 439 G CA 1.228 46.373 45.100 0.075 0.000 0.736 439 G HN 1.656 nan 8.290 nan 0.000 0.513 440 G N -1.774 107.065 108.800 0.064 0.000 2.253 440 G HA2 -0.207 3.755 3.960 0.003 0.000 0.209 440 G HA3 -0.207 3.755 3.960 0.003 0.000 0.209 440 G C 1.143 176.079 174.900 0.060 0.000 0.997 440 G CA 0.786 45.903 45.100 0.029 0.000 0.640 440 G HN 0.700 nan 8.290 nan 0.000 0.496 441 R N -0.269 120.321 120.500 0.150 0.000 2.240 441 R HA 0.245 4.587 4.340 0.003 0.000 0.203 441 R C 0.652 177.118 176.300 0.278 0.000 1.011 441 R CA 0.966 57.210 56.100 0.239 0.000 1.007 441 R CB -0.247 30.210 30.300 0.261 0.000 0.911 441 R HN 0.608 nan 8.270 nan 0.000 0.468 442 C N 1.517 120.928 119.300 0.185 0.000 2.547 442 C HA 0.464 4.925 4.460 0.003 0.000 0.327 442 C C -0.337 174.698 174.990 0.075 0.000 1.076 442 C CA -0.673 58.425 59.018 0.134 0.000 1.390 442 C CB 0.046 27.780 27.740 -0.011 0.000 1.918 442 C HN 0.001 nan 8.230 nan 0.000 0.438 443 V N 5.893 125.916 119.914 0.180 0.000 2.465 443 V HA 0.483 4.605 4.120 0.003 0.000 0.279 443 V C 0.674 176.862 176.094 0.156 0.000 1.045 443 V CA 0.172 62.596 62.300 0.206 0.000 0.938 443 V CB 1.921 33.951 31.823 0.345 0.000 0.986 443 V HN 0.872 nan 8.190 nan 0.000 0.467 444 T N 4.403 119.025 114.554 0.114 0.000 2.794 444 T HA 0.508 4.860 4.350 0.003 0.000 0.280 444 T C -0.590 174.220 174.700 0.185 0.000 0.987 444 T CA -0.256 61.900 62.100 0.092 0.000 0.993 444 T CB 1.641 70.501 68.868 -0.013 0.000 0.939 444 T HN 0.477 nan 8.240 nan 0.000 0.449 445 V N 4.991 125.033 119.914 0.214 0.000 2.495 445 V HA 0.799 4.921 4.120 0.003 0.000 0.298 445 V C -1.650 174.611 176.094 0.279 0.000 1.031 445 V CA -0.881 61.582 62.300 0.271 0.000 0.871 445 V CB 1.296 33.284 31.823 0.275 0.000 0.988 445 V HN 0.823 nan 8.190 nan 0.000 0.432 446 F N 4.385 124.384 119.950 0.083 0.000 2.539 446 F HA 0.576 5.104 4.527 0.003 0.000 0.318 446 F C 0.527 176.377 175.800 0.083 0.000 1.135 446 F CA -0.081 57.947 58.000 0.047 0.000 0.915 446 F CB 2.645 41.624 39.000 -0.036 0.000 1.176 446 F HN 0.395 nan 8.300 nan 0.000 0.440 447 S N 4.139 119.656 115.700 -0.305 0.000 2.664 447 S HA 0.470 4.942 4.470 0.003 0.000 0.245 447 S C -0.040 174.522 174.600 -0.063 0.000 1.019 447 S CA 0.036 58.233 58.200 -0.005 0.000 0.996 447 S CB 0.324 63.663 63.200 0.231 0.000 0.878 447 S HN 0.666 nan 8.310 nan 0.000 0.493 448 A N 3.698 126.269 122.820 -0.415 0.000 2.508 448 A HA 0.610 4.932 4.320 0.003 0.000 0.336 448 A C -2.856 174.779 177.584 0.086 0.000 1.360 448 A CA -1.816 50.151 52.037 -0.116 0.000 0.841 448 A CB 0.456 19.379 19.000 -0.128 0.000 1.136 448 A HN 0.104 nan 8.150 nan 0.000 0.489 449 P HA 0.062 nan 4.420 nan 0.000 0.271 449 P C 0.072 177.470 177.300 0.162 0.000 1.218 449 P CA 0.068 63.196 63.100 0.048 0.000 0.780 449 P CB 0.436 32.105 31.700 -0.051 0.000 0.901 450 N N 0.740 119.528 118.700 0.146 0.000 2.699 450 N HA -0.277 4.464 4.740 0.003 0.000 0.256 450 N C -0.838 174.793 175.510 0.201 0.000 0.993 450 N CA 0.404 53.543 53.050 0.149 0.000 0.759 450 N CB -2.061 36.493 38.487 0.112 0.000 0.906 450 N HN 0.454 nan 8.380 nan 0.000 0.541 451 Y N 0.822 121.207 120.300 0.141 0.000 2.881 451 Y HA 0.026 4.578 4.550 0.003 0.000 0.335 451 Y C 1.460 177.417 175.900 0.095 0.000 1.263 451 Y CA 0.768 58.963 58.100 0.159 0.000 1.572 451 Y CB 0.028 38.648 38.460 0.266 0.000 1.237 451 Y HN 0.457 nan 8.280 nan 0.000 0.568 452 C N 5.866 124.845 119.300 -0.536 0.000 4.356 452 C HA -0.263 4.199 4.460 0.003 0.000 0.296 452 C C 0.700 175.602 174.990 -0.146 0.000 1.424 452 C CA 0.824 59.572 59.018 -0.452 0.000 2.000 452 C CB -2.656 24.672 27.740 -0.686 0.000 1.262 452 C HN 1.072 nan 8.230 nan 0.000 0.789 453 D N -1.950 118.444 120.400 -0.011 0.000 3.059 453 D HA -0.221 4.421 4.640 0.003 0.000 0.220 453 D C 0.899 177.216 176.300 0.028 0.000 1.169 453 D CA 1.904 55.943 54.000 0.064 0.000 0.902 453 D CB -0.850 40.010 40.800 0.099 0.000 1.116 453 D HN 0.861 nan 8.370 nan 0.000 0.417 454 Q N -1.971 117.835 119.800 0.009 0.000 2.279 454 Q HA 0.229 4.571 4.340 0.003 0.000 0.261 454 Q C 1.842 177.863 176.000 0.036 0.000 0.796 454 Q CA -0.319 55.492 55.803 0.013 0.000 0.971 454 Q CB 0.282 29.015 28.738 -0.009 0.000 1.179 454 Q HN 0.072 nan 8.270 nan 0.000 0.505 455 M N -0.445 119.200 119.600 0.075 0.000 2.254 455 M HA 0.061 4.543 4.480 0.003 0.000 0.265 455 M C 1.384 177.713 176.300 0.048 0.000 1.066 455 M CA 1.743 57.094 55.300 0.086 0.000 1.123 455 M CB -0.771 31.932 32.600 0.172 0.000 1.388 455 M HN 0.465 nan 8.290 nan 0.000 0.425 456 G N 1.821 110.654 108.800 0.054 0.000 2.162 456 G HA2 -0.261 3.701 3.960 0.003 0.000 0.260 456 G HA3 -0.261 3.701 3.960 0.003 0.000 0.260 456 G C 0.182 175.094 174.900 0.020 0.000 0.976 456 G CA 0.558 45.676 45.100 0.031 0.000 0.655 456 G HN 0.627 nan 8.290 nan 0.000 0.533 457 N N 0.436 119.157 118.700 0.034 0.000 2.482 457 N HA 0.300 5.042 4.740 0.003 0.000 0.260 457 N C 0.245 175.756 175.510 0.002 0.000 1.236 457 N CA 0.060 53.114 53.050 0.005 0.000 0.938 457 N CB 0.971 39.465 38.487 0.012 0.000 1.128 457 N HN 0.433 nan 8.380 nan 0.000 0.448 458 K N 0.254 120.629 120.400 -0.041 0.000 2.180 458 K HA 0.477 4.799 4.320 0.003 0.000 0.251 458 K C -0.126 176.406 176.600 -0.114 0.000 1.014 458 K CA -0.588 55.645 56.287 -0.089 0.000 0.913 458 K CB 0.655 33.107 32.500 -0.080 0.000 1.008 458 K HN 0.748 nan 8.250 nan 0.000 0.490 459 A N 0.624 123.240 122.820 -0.340 0.000 2.350 459 A HA 0.680 5.002 4.320 0.003 0.000 0.318 459 A C -0.768 176.568 177.584 -0.413 0.000 1.132 459 A CA -0.586 51.193 52.037 -0.430 0.000 0.811 459 A CB 1.368 19.886 19.000 -0.803 0.000 1.313 459 A HN 0.697 nan 8.150 nan 0.000 0.454 460 S N -0.901 114.761 115.700 -0.063 0.000 2.618 460 S HA 0.854 5.326 4.470 0.003 0.000 0.277 460 S C -0.999 173.819 174.600 0.364 0.000 1.138 460 S CA -0.588 57.693 58.200 0.135 0.000 0.844 460 S CB 1.067 64.358 63.200 0.152 0.000 1.127 460 S HN 1.426 nan 8.310 nan 0.000 0.474 461 Y N -0.834 119.680 120.300 0.357 0.000 2.602 461 Y HA 0.848 5.399 4.550 0.003 0.000 0.342 461 Y C -0.820 175.150 175.900 0.117 0.000 1.029 461 Y CA -1.617 56.611 58.100 0.214 0.000 1.080 461 Y CB 0.744 39.295 38.460 0.152 0.000 1.284 461 Y HN 0.660 nan 8.280 nan 0.000 0.485 462 I N 2.154 122.867 120.570 0.238 0.000 2.412 462 I HA 0.310 4.482 4.170 0.003 0.000 0.296 462 I C -0.515 175.715 176.117 0.188 0.000 0.987 462 I CA -0.591 60.722 61.300 0.022 0.000 1.180 462 I CB 1.191 39.148 38.000 -0.072 0.000 1.340 462 I HN 0.699 nan 8.210 nan 0.000 0.455 463 H N 6.064 125.161 119.070 0.045 0.000 2.458 463 H HA 0.615 5.173 4.556 0.003 0.000 0.330 463 H C -0.907 174.390 175.328 -0.051 0.000 1.111 463 H CA -0.895 55.173 56.048 0.033 0.000 1.245 463 H CB 1.618 31.453 29.762 0.123 0.000 1.456 463 H HN 0.292 nan 8.280 nan 0.000 0.488 464 L N 2.985 124.250 121.223 0.070 0.000 2.362 464 L HA 0.408 4.750 4.340 0.003 0.000 0.271 464 L C -0.579 176.283 176.870 -0.013 0.000 1.002 464 L CA -0.949 53.900 54.840 0.016 0.000 0.818 464 L CB 1.970 44.032 42.059 0.004 0.000 1.298 464 L HN 0.531 nan 8.230 nan 0.000 0.420 465 Q N 0.897 120.693 119.800 -0.007 0.000 2.394 465 Q HA 0.327 4.669 4.340 0.003 0.000 0.273 465 Q C 0.742 176.735 176.000 -0.011 0.000 1.089 465 Q CA -0.629 55.162 55.803 -0.020 0.000 0.812 465 Q CB 2.423 31.152 28.738 -0.015 0.000 1.353 465 Q HN 0.836 nan 8.270 nan 0.000 0.438 466 G N 1.123 109.914 108.800 -0.015 0.000 2.462 466 G HA2 -0.282 3.680 3.960 0.003 0.000 0.220 466 G HA3 -0.282 3.680 3.960 0.003 0.000 0.220 466 G C 1.275 176.173 174.900 -0.002 0.000 1.121 466 G CA 1.321 46.417 45.100 -0.008 0.000 0.758 466 G HN 0.642 nan 8.290 nan 0.000 0.559 467 S N -1.453 114.246 115.700 -0.002 0.000 2.528 467 S HA 0.155 4.627 4.470 0.003 0.000 0.219 467 S C 0.320 174.923 174.600 0.006 0.000 0.985 467 S CA 0.560 58.761 58.200 0.001 0.000 0.914 467 S CB 0.452 63.652 63.200 -0.001 0.000 0.776 467 S HN 0.197 nan 8.310 nan 0.000 0.526 468 D N 0.179 120.584 120.400 0.007 0.000 2.354 468 D HA 0.247 4.888 4.640 0.003 0.000 0.230 468 D C -0.061 176.252 176.300 0.021 0.000 1.361 468 D CA -0.317 53.691 54.000 0.013 0.000 0.992 468 D CB 0.446 41.249 40.800 0.005 0.000 1.409 468 D HN 0.133 nan 8.370 nan 0.000 0.573 469 L N 2.237 123.486 121.223 0.044 0.000 2.627 469 L HA 0.266 4.608 4.340 0.003 0.000 0.233 469 L C 1.210 178.167 176.870 0.146 0.000 1.144 469 L CA 0.107 54.996 54.840 0.081 0.000 0.892 469 L CB -0.156 41.952 42.059 0.082 0.000 1.039 469 L HN 0.063 nan 8.230 nan 0.000 0.442 470 R N 1.585 122.119 120.500 0.057 0.000 2.543 470 R HA 0.170 4.511 4.340 0.003 0.000 0.277 470 R C -2.128 174.105 176.300 -0.110 0.000 1.074 470 R CA -1.619 54.458 56.100 -0.039 0.000 1.076 470 R CB 0.019 30.271 30.300 -0.080 0.000 0.993 470 R HN -0.111 nan 8.270 nan 0.000 0.459 471 P HA 0.017 nan 4.420 nan 0.000 0.276 471 P C -1.262 175.661 177.300 -0.627 0.000 1.230 471 P CA -0.078 62.755 63.100 -0.446 0.000 0.776 471 P CB 0.827 32.120 31.700 -0.679 0.000 0.888 472 Q N 2.153 121.609 119.800 -0.573 0.000 2.333 472 Q HA 0.440 4.782 4.340 0.003 0.000 0.265 472 Q C -0.878 174.613 176.000 -0.849 0.000 0.989 472 Q CA -0.480 54.974 55.803 -0.581 0.000 0.842 472 Q CB 1.119 29.687 28.738 -0.283 0.000 1.262 472 Q HN 0.372 nan 8.270 nan 0.000 0.451 473 F N 1.576 121.155 119.950 -0.619 0.000 2.411 473 F HA 0.286 4.815 4.527 0.003 0.000 0.350 473 F C 0.126 175.399 175.800 -0.878 0.000 1.114 473 F CA -0.493 57.087 58.000 -0.700 0.000 1.135 473 F CB 0.821 39.259 39.000 -0.937 0.000 1.120 473 F HN 0.478 nan 8.300 nan 0.000 0.495 474 H N 1.752 120.642 119.070 -0.300 0.000 2.638 474 H HA 0.328 4.886 4.556 0.003 0.000 0.317 474 H C -0.605 174.523 175.328 -0.333 0.000 1.006 474 H CA -0.746 55.046 56.048 -0.427 0.000 1.222 474 H CB 0.959 30.248 29.762 -0.788 0.000 1.419 474 H HN 0.579 nan 8.280 nan 0.000 0.489 475 Q N 2.805 122.594 119.800 -0.018 0.000 2.260 475 Q HA 0.432 4.773 4.340 0.003 0.000 0.242 475 Q C -0.816 175.294 176.000 0.183 0.000 0.932 475 Q CA -0.670 55.160 55.803 0.045 0.000 0.891 475 Q CB 1.634 30.400 28.738 0.047 0.000 1.222 475 Q HN 0.565 nan 8.270 nan 0.000 0.453 476 F N -2.426 117.537 119.950 0.022 0.000 2.711 476 F HA 0.710 5.238 4.527 0.002 0.000 0.313 476 F C -0.812 175.036 175.800 0.080 0.000 1.141 476 F CA -1.082 56.954 58.000 0.060 0.000 0.941 476 F CB 1.068 40.129 39.000 0.102 0.000 1.349 476 F HN 0.482 nan 8.300 nan 0.000 0.464 477 T N -0.606 114.065 114.554 0.194 0.000 2.926 477 T HA 0.845 5.197 4.350 0.003 0.000 0.289 477 T C -0.240 174.578 174.700 0.196 0.000 1.054 477 T CA -0.540 61.614 62.100 0.091 0.000 1.015 477 T CB 1.344 70.257 68.868 0.074 0.000 1.167 477 T HN 1.309 nan 8.240 nan 0.000 0.526 478 A N 1.079 123.980 122.820 0.135 0.000 2.498 478 A HA 0.562 4.884 4.320 0.003 0.000 0.239 478 A C 0.711 178.387 177.584 0.153 0.000 1.068 478 A CA -0.276 51.864 52.037 0.171 0.000 0.766 478 A CB -0.590 18.493 19.000 0.139 0.000 1.003 478 A HN 1.617 nan 8.150 nan 0.000 0.497 479 V N 0.333 120.349 119.914 0.171 0.000 2.975 479 V HA 0.730 4.852 4.120 0.003 0.000 0.318 479 V C -2.579 173.552 176.094 0.061 0.000 1.077 479 V CA -2.361 60.008 62.300 0.115 0.000 1.000 479 V CB 0.667 32.565 31.823 0.125 0.000 1.066 479 V HN 0.736 nan 8.190 nan 0.000 0.452 480 P HA 0.382 nan 4.420 nan 0.000 0.267 480 P C -1.132 176.057 177.300 -0.185 0.000 1.200 480 P CA 0.530 63.544 63.100 -0.143 0.000 0.772 480 P CB 0.080 31.715 31.700 -0.109 0.000 0.855 481 H N -0.728 118.226 119.070 -0.193 0.000 2.949 481 H HA 0.717 5.274 4.556 0.002 0.000 0.356 481 H C -2.732 172.393 175.328 -0.339 0.000 1.212 481 H CA -2.630 53.110 56.048 -0.512 0.000 1.136 481 H CB -0.858 28.709 29.762 -0.324 0.000 1.869 481 H HN 0.135 nan 8.280 nan 0.000 0.556 482 P HA 0.060 nan 4.420 nan 0.000 0.271 482 P C -0.284 177.195 177.300 0.298 0.000 1.233 482 P CA -0.371 62.765 63.100 0.060 0.000 0.789 482 P CB 0.448 32.213 31.700 0.109 0.000 0.951 483 N N 1.053 119.848 118.700 0.159 0.000 2.971 483 N HA 0.142 4.884 4.740 0.003 0.000 0.294 483 N C -1.392 174.189 175.510 0.119 0.000 1.210 483 N CA 0.129 53.262 53.050 0.139 0.000 1.157 483 N CB -0.747 37.773 38.487 0.055 0.000 1.450 483 N HN 0.009 nan 8.380 nan 0.000 0.527 484 V N 2.375 122.381 119.914 0.153 0.000 2.531 484 V HA 0.347 4.469 4.120 0.003 0.000 0.301 484 V C 0.267 176.329 176.094 -0.054 0.000 1.034 484 V CA -1.042 61.243 62.300 -0.025 0.000 0.865 484 V CB 1.820 33.547 31.823 -0.161 0.000 0.995 484 V HN 0.312 nan 8.190 nan 0.000 0.424 485 K N 4.384 124.728 120.400 -0.094 0.000 2.154 485 K HA 0.417 4.739 4.320 0.003 0.000 0.264 485 K C -2.538 173.985 176.600 -0.127 0.000 1.008 485 K CA -1.503 54.741 56.287 -0.072 0.000 0.937 485 K CB 0.614 33.077 32.500 -0.063 0.000 1.002 485 K HN 0.390 nan 8.250 nan 0.000 0.469 486 P HA -0.049 nan 4.420 nan 0.000 0.267 486 P C -0.128 177.122 177.300 -0.085 0.000 1.200 486 P CA 0.201 63.237 63.100 -0.106 0.000 0.772 486 P CB 0.374 32.005 31.700 -0.116 0.000 0.855 487 M N 1.060 120.632 119.600 -0.046 0.000 2.856 487 M HA -0.305 4.177 4.480 0.003 0.000 0.189 487 M C 1.042 177.310 176.300 -0.055 0.000 0.612 487 M CA 1.174 56.474 55.300 -0.001 0.000 0.673 487 M CB -1.800 30.806 32.600 0.011 0.000 2.440 487 M HN 0.436 nan 8.290 nan 0.000 0.437 488 A N -1.088 121.638 122.820 -0.157 0.000 2.024 488 A HA -0.121 4.201 4.320 0.003 0.000 0.220 488 A C 1.395 178.763 177.584 -0.359 0.000 1.164 488 A CA 2.014 53.864 52.037 -0.311 0.000 0.643 488 A CB -0.611 18.091 19.000 -0.497 0.000 0.806 488 A HN 0.770 nan 8.150 nan 0.000 0.451 489 Y N -0.889 119.370 120.300 -0.068 0.000 2.457 489 Y HA 0.517 5.068 4.550 0.002 0.000 0.263 489 Y C 1.600 177.473 175.900 -0.044 0.000 1.164 489 Y CA -0.376 57.686 58.100 -0.062 0.000 1.274 489 Y CB -0.332 38.083 38.460 -0.074 0.000 1.097 489 Y HN 0.332 nan 8.280 nan 0.000 0.523 490 A N 0.000 122.872 122.820 0.087 0.000 2.254 490 A HA 0.000 4.322 4.320 0.003 0.000 0.244 490 A CA 0.000 52.069 52.037 0.052 0.000 0.836 490 A CB 0.000 19.038 19.000 0.063 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486