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 2qcc_1_A DATA FIRST_RESID 224 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFEDR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLEA DATA SEQUENCE XXXXXXXXYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRLG 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 224 E HA 0.000 nan 4.350 nan 0.000 0.291 224 E C 0.000 176.571 176.600 -0.049 0.000 1.382 224 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 224 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 225 L N 2.611 123.824 121.223 -0.016 0.000 2.379 225 L HA 0.473 4.623 4.340 -0.317 0.000 0.269 225 L C 0.570 177.435 176.870 -0.008 0.000 1.084 225 L CA -0.541 54.297 54.840 -0.004 0.000 0.802 225 L CB 1.554 43.632 42.059 0.032 0.000 1.175 225 L HN 0.653 nan 8.230 nan 0.000 0.448 226 S N 0.731 116.434 115.700 0.005 0.000 2.593 226 S HA 0.171 4.451 4.470 -0.317 0.000 0.269 226 S C 1.100 175.780 174.600 0.133 0.000 1.334 226 S CA -0.394 57.831 58.200 0.041 0.000 1.015 226 S CB 0.376 63.628 63.200 0.087 0.000 0.912 226 S HN 0.471 nan 8.310 nan 0.000 0.541 227 F N 1.320 121.396 119.950 0.210 0.000 2.087 227 F HA -0.092 4.246 4.527 -0.316 0.000 0.299 227 F C 2.816 178.679 175.800 0.103 0.000 1.100 227 F CA 1.078 59.134 58.000 0.094 0.000 1.226 227 F CB -0.986 38.017 39.000 0.006 0.000 0.983 227 F HN 0.820 nan 8.300 nan 0.000 0.479 228 G N -0.465 108.525 108.800 0.317 0.000 2.442 228 G HA2 -0.215 3.555 3.960 -0.317 0.000 0.219 228 G HA3 -0.215 3.555 3.960 -0.317 0.000 0.219 228 G C 1.753 176.739 174.900 0.143 0.000 1.141 228 G CA 0.852 46.076 45.100 0.206 0.000 0.763 228 G HN 0.467 nan 8.290 nan 0.000 0.554 229 A N 0.688 123.585 122.820 0.128 0.000 1.897 229 A HA 0.115 4.245 4.320 -0.317 0.000 0.215 229 A C 2.415 180.050 177.584 0.086 0.000 1.181 229 A CA 1.333 53.422 52.037 0.087 0.000 0.620 229 A CB -0.320 18.719 19.000 0.066 0.000 0.821 229 A HN 0.329 nan 8.150 nan 0.000 0.443 230 R N -0.211 120.358 120.500 0.115 0.000 2.105 230 R HA -0.120 4.030 4.340 -0.317 0.000 0.239 230 R C 2.286 178.639 176.300 0.088 0.000 1.135 230 R CA 1.200 57.366 56.100 0.109 0.000 0.967 230 R CB -0.470 29.929 30.300 0.165 0.000 0.861 230 R HN 0.501 nan 8.270 nan 0.000 0.442 231 A N 1.050 123.931 122.820 0.102 0.000 2.070 231 A HA -0.157 3.973 4.320 -0.317 0.000 0.220 231 A C 1.481 179.094 177.584 0.050 0.000 1.159 231 A CA 1.231 53.313 52.037 0.074 0.000 0.656 231 A CB -0.131 18.919 19.000 0.083 0.000 0.800 231 A HN 0.331 nan 8.150 nan 0.000 0.453 232 E N -0.594 119.636 120.200 0.050 0.000 2.474 232 E HA 0.213 4.373 4.350 -0.317 0.000 0.195 232 E C -0.462 176.151 176.600 0.022 0.000 1.039 232 E CA -0.459 55.960 56.400 0.033 0.000 0.881 232 E CB 0.062 29.784 29.700 0.036 0.000 0.970 232 E HN 0.546 nan 8.360 nan 0.000 0.486 233 L N 1.894 123.129 121.223 0.021 0.000 2.485 233 L HA -0.010 4.140 4.340 -0.317 0.000 0.275 233 L C -1.354 175.513 176.870 -0.005 0.000 1.207 233 L CA -1.093 53.752 54.840 0.007 0.000 0.855 233 L CB 0.142 42.201 42.059 0.001 0.000 1.114 233 L HN -0.136 nan 8.230 nan 0.000 0.485 234 P HA -0.188 nan 4.420 nan 0.000 0.216 234 P C 0.860 178.145 177.300 -0.025 0.000 1.157 234 P CA 1.626 64.717 63.100 -0.015 0.000 0.880 234 P CB 0.122 31.814 31.700 -0.013 0.000 0.791 235 R N -1.521 118.958 120.500 -0.036 0.000 2.356 235 R HA 0.173 4.323 4.340 -0.317 0.000 0.234 235 R C 0.469 176.732 176.300 -0.061 0.000 0.929 235 R CA -0.553 55.516 56.100 -0.052 0.000 1.084 235 R CB -0.502 29.756 30.300 -0.070 0.000 1.105 235 R HN 0.213 nan 8.270 nan 0.000 0.515 236 I N 1.380 121.924 120.570 -0.042 0.000 2.588 236 I HA -0.084 3.896 4.170 -0.317 0.000 0.283 236 I C 0.571 176.692 176.117 0.006 0.000 1.119 236 I CA -0.212 61.074 61.300 -0.024 0.000 1.419 236 I CB 0.238 38.236 38.000 -0.003 0.000 1.394 236 I HN 0.104 nan 8.210 nan 0.000 0.562 237 H N 8.979 128.018 119.070 -0.051 0.000 2.732 237 H HA 0.189 4.557 4.556 -0.314 0.000 0.351 237 H C -1.968 173.356 175.328 -0.006 0.000 1.090 237 H CA -1.572 54.464 56.048 -0.020 0.000 1.431 237 H CB 1.350 31.099 29.762 -0.022 0.000 1.447 237 H HN 0.450 nan 8.280 nan 0.000 0.582 238 P HA -0.179 nan 4.420 nan 0.000 0.216 238 P C 1.625 179.000 177.300 0.125 0.000 1.150 238 P CA 0.874 63.952 63.100 -0.036 0.000 0.843 238 P CB 0.335 31.966 31.700 -0.116 0.000 0.787 239 V N -0.151 119.977 119.914 0.355 0.000 2.379 239 V HA -0.191 3.739 4.120 -0.317 0.000 0.245 239 V C 2.471 178.628 176.094 0.105 0.000 1.044 239 V CA 2.014 64.439 62.300 0.209 0.000 1.036 239 V CB -1.678 30.248 31.823 0.170 0.000 0.664 239 V HN 0.098 nan 8.190 nan 0.000 0.453 240 A N -0.482 122.408 122.820 0.117 0.000 1.877 240 A HA -0.250 3.880 4.320 -0.317 0.000 0.216 240 A C 2.563 180.168 177.584 0.034 0.000 1.186 240 A CA 2.286 54.342 52.037 0.032 0.000 0.620 240 A CB -0.924 18.092 19.000 0.026 0.000 0.822 240 A HN 0.463 nan 8.150 nan 0.000 0.443 241 S N -0.384 115.348 115.700 0.054 0.000 2.359 241 S HA -0.270 4.010 4.470 -0.317 0.000 0.223 241 S C 2.150 176.771 174.600 0.034 0.000 1.039 241 S CA 2.202 60.427 58.200 0.041 0.000 1.042 241 S CB -0.366 62.853 63.200 0.032 0.000 0.915 241 S HN 0.628 nan 8.310 nan 0.000 0.439 242 K N 0.017 120.438 120.400 0.035 0.000 2.063 242 K HA -0.150 3.980 4.320 -0.317 0.000 0.208 242 K C 2.160 178.770 176.600 0.017 0.000 1.048 242 K CA 1.686 57.989 56.287 0.027 0.000 0.928 242 K CB -0.402 32.117 32.500 0.032 0.000 0.713 242 K HN 0.386 nan 8.250 nan 0.000 0.442 243 L N 1.304 122.532 121.223 0.007 0.000 2.027 243 L HA -0.101 4.049 4.340 -0.317 0.000 0.206 243 L C 1.957 178.796 176.870 -0.051 0.000 1.074 243 L CA 1.542 56.369 54.840 -0.022 0.000 0.745 243 L CB -0.396 41.636 42.059 -0.045 0.000 0.898 243 L HN 0.241 nan 8.230 nan 0.000 0.433 244 L N -0.867 120.332 121.223 -0.039 0.000 2.093 244 L HA -0.165 3.985 4.340 -0.317 0.000 0.208 244 L C 2.781 179.676 176.870 0.042 0.000 1.085 244 L CA 1.148 55.969 54.840 -0.032 0.000 0.755 244 L CB -0.506 41.582 42.059 0.048 0.000 0.904 244 L HN 0.222 nan 8.230 nan 0.000 0.435 245 R N 0.160 120.690 120.500 0.050 0.000 2.083 245 R HA -0.196 3.954 4.340 -0.317 0.000 0.237 245 R C 2.260 178.592 176.300 0.053 0.000 1.137 245 R CA 1.867 58.006 56.100 0.065 0.000 0.951 245 R CB -0.649 29.679 30.300 0.047 0.000 0.851 245 R HN 0.321 nan 8.270 nan 0.000 0.434 246 L N -1.650 119.588 121.223 0.025 0.000 2.217 246 L HA 0.016 4.166 4.340 -0.317 0.000 0.211 246 L C 2.096 178.965 176.870 -0.001 0.000 1.107 246 L CA 1.508 56.358 54.840 0.016 0.000 0.783 246 L CB -0.597 41.474 42.059 0.020 0.000 0.919 246 L HN 0.009 nan 8.230 nan 0.000 0.442 247 M N -0.428 119.159 119.600 -0.021 0.000 2.086 247 M HA -0.187 4.103 4.480 -0.317 0.000 0.261 247 M C 2.466 178.814 176.300 0.079 0.000 1.067 247 M CA 1.943 57.222 55.300 -0.035 0.000 1.116 247 M CB -0.424 32.039 32.600 -0.227 0.000 1.348 247 M HN 0.368 nan 8.290 nan 0.000 0.407 248 Q N 0.874 120.798 119.800 0.206 0.000 2.050 248 Q HA -0.176 3.974 4.340 -0.317 0.000 0.202 248 Q C 1.914 177.982 176.000 0.114 0.000 0.980 248 Q CA 1.824 57.817 55.803 0.316 0.000 0.840 248 Q CB -0.185 28.736 28.738 0.304 0.000 0.898 248 Q HN 0.359 nan 8.270 nan 0.000 0.424 249 K N -0.180 120.251 120.400 0.053 0.000 2.063 249 K HA -0.164 3.967 4.320 -0.317 0.000 0.208 249 K C 1.321 177.886 176.600 -0.059 0.000 1.048 249 K CA 1.588 57.882 56.287 0.011 0.000 0.928 249 K CB 0.038 32.548 32.500 0.015 0.000 0.713 249 K HN 0.078 nan 8.250 nan 0.000 0.442 250 K N 0.265 120.598 120.400 -0.112 0.000 2.374 250 K HA 0.053 4.183 4.320 -0.317 0.000 0.196 250 K C -0.635 175.744 176.600 -0.367 0.000 1.023 250 K CA 0.119 56.308 56.287 -0.164 0.000 1.103 250 K CB 0.609 33.054 32.500 -0.092 0.000 0.848 250 K HN 0.168 nan 8.250 nan 0.000 0.528 251 E N 1.208 121.014 120.200 -0.656 0.000 2.230 251 E HA -0.199 3.961 4.350 -0.317 0.000 0.206 251 E C -0.743 175.170 176.600 -1.145 0.000 1.309 251 E CA 0.508 55.924 56.400 -1.640 0.000 0.697 251 E CB -1.290 27.587 29.700 -1.372 0.000 1.146 251 E HN 0.127 nan 8.360 nan 0.000 0.363 252 T N 0.810 115.029 114.554 -0.558 0.000 2.971 252 T HA 0.389 4.549 4.350 -0.317 0.000 0.304 252 T C -0.602 174.169 174.700 0.118 0.000 1.038 252 T CA -0.713 61.338 62.100 -0.082 0.000 1.007 252 T CB 0.730 69.553 68.868 -0.075 0.000 1.055 252 T HN 0.278 nan 8.240 nan 0.000 0.451 253 N N 4.675 123.530 118.700 0.258 0.000 2.480 253 N HA 0.207 4.757 4.740 -0.317 0.000 0.281 253 N C -0.676 174.897 175.510 0.104 0.000 1.381 253 N CA -0.512 52.611 53.050 0.122 0.000 0.903 253 N CB 0.268 38.855 38.487 0.167 0.000 1.274 253 N HN 0.393 nan 8.380 nan 0.000 0.505 254 L N 0.544 121.816 121.223 0.081 0.000 2.282 254 L HA 0.519 4.669 4.340 -0.317 0.000 0.288 254 L C -0.826 176.050 176.870 0.010 0.000 1.033 254 L CA -0.885 53.992 54.840 0.061 0.000 0.807 254 L CB 1.295 43.395 42.059 0.069 0.000 1.209 254 L HN 0.294 nan 8.230 nan 0.000 0.423 255 C N 6.715 126.019 119.300 0.007 0.000 2.264 255 C HA 0.596 4.866 4.460 -0.317 0.000 0.324 255 C C -0.206 174.757 174.990 -0.044 0.000 1.267 255 C CA -0.988 58.028 59.018 -0.004 0.000 1.618 255 C CB -0.057 27.713 27.740 0.050 0.000 2.278 255 C HN 0.873 nan 8.230 nan 0.000 0.499 256 L N 5.936 127.103 121.223 -0.094 0.000 2.290 256 L HA 0.430 4.580 4.340 -0.317 0.000 0.284 256 L C 0.469 177.271 176.870 -0.112 0.000 1.078 256 L CA 0.854 55.620 54.840 -0.123 0.000 0.815 256 L CB 1.407 43.365 42.059 -0.168 0.000 1.162 256 L HN 0.761 nan 8.230 nan 0.000 0.435 257 S N 4.498 120.136 115.700 -0.103 0.000 2.399 257 S HA 0.610 4.890 4.470 -0.317 0.000 0.301 257 S C 0.264 174.809 174.600 -0.091 0.000 1.093 257 S CA -0.402 57.736 58.200 -0.104 0.000 1.077 257 S CB 0.136 63.293 63.200 -0.071 0.000 0.980 257 S HN 0.858 nan 8.310 nan 0.000 0.494 258 A N 4.714 127.472 122.820 -0.103 0.000 3.126 258 A HA 0.291 4.422 4.320 -0.317 0.000 0.268 258 A C -0.147 177.412 177.584 -0.042 0.000 1.605 258 A CA -0.569 51.421 52.037 -0.078 0.000 1.305 258 A CB -0.232 18.714 19.000 -0.090 0.000 1.160 258 A HN 0.755 nan 8.150 nan 0.000 0.609 259 D N 2.025 122.416 120.400 -0.016 0.000 2.558 259 D HA 0.301 4.751 4.640 -0.317 0.000 0.221 259 D C 0.143 176.446 176.300 0.006 0.000 1.143 259 D CA 0.454 54.468 54.000 0.025 0.000 1.010 259 D CB 0.611 41.437 40.800 0.042 0.000 1.068 259 D HN 0.374 nan 8.370 nan 0.000 0.511 260 V N -1.321 118.594 119.914 0.001 0.000 3.001 260 V HA 0.590 4.520 4.120 -0.317 0.000 0.314 260 V C 0.851 176.947 176.094 0.003 0.000 1.099 260 V CA -0.904 61.394 62.300 -0.003 0.000 0.989 260 V CB 1.995 33.812 31.823 -0.011 0.000 1.040 260 V HN 0.166 nan 8.190 nan 0.000 0.434 261 S N 1.854 117.557 115.700 0.004 0.000 2.539 261 S HA 0.476 4.756 4.470 -0.317 0.000 0.221 261 S C 0.129 174.740 174.600 0.018 0.000 0.987 261 S CA -0.205 58.003 58.200 0.012 0.000 0.929 261 S CB -0.420 62.786 63.200 0.010 0.000 0.832 261 S HN 0.628 nan 8.310 nan 0.000 0.492 262 L N 0.963 122.192 121.223 0.010 0.000 2.365 262 L HA 0.664 4.814 4.340 -0.317 0.000 0.273 262 L C 1.257 178.127 176.870 0.001 0.000 1.000 262 L CA -0.660 54.185 54.840 0.009 0.000 0.819 262 L CB 1.725 43.786 42.059 0.004 0.000 1.284 262 L HN 0.139 nan 8.230 nan 0.000 0.418 263 A N 2.777 125.595 122.820 -0.002 0.000 1.908 263 A HA -0.174 3.956 4.320 -0.317 0.000 0.218 263 A C 2.230 179.801 177.584 -0.020 0.000 1.181 263 A CA 1.639 53.664 52.037 -0.019 0.000 0.627 263 A CB -0.438 18.540 19.000 -0.038 0.000 0.818 263 A HN 0.905 nan 8.150 nan 0.000 0.445 264 R N -0.265 120.226 120.500 -0.015 0.000 2.096 264 R HA -0.224 3.926 4.340 -0.317 0.000 0.240 264 R C 2.202 178.497 176.300 -0.009 0.000 1.139 264 R CA 2.081 58.174 56.100 -0.011 0.000 0.952 264 R CB -0.324 29.971 30.300 -0.009 0.000 0.854 264 R HN 0.743 nan 8.270 nan 0.000 0.436 265 E N 0.075 120.269 120.200 -0.010 0.000 2.106 265 E HA -0.191 3.969 4.350 -0.317 0.000 0.192 265 E C 2.060 178.650 176.600 -0.016 0.000 0.984 265 E CA 0.910 57.303 56.400 -0.011 0.000 0.806 265 E CB -0.072 29.622 29.700 -0.011 0.000 0.750 265 E HN 0.250 nan 8.360 nan 0.000 0.458 266 L N 0.918 122.131 121.223 -0.018 0.000 2.012 266 L HA -0.182 3.968 4.340 -0.317 0.000 0.210 266 L C 2.050 178.913 176.870 -0.012 0.000 1.073 266 L CA 1.723 56.549 54.840 -0.023 0.000 0.748 266 L CB -0.483 41.560 42.059 -0.027 0.000 0.891 266 L HN 0.221 nan 8.230 nan 0.000 0.431 267 L N -1.191 120.030 121.223 -0.003 0.000 2.109 267 L HA -0.173 3.977 4.340 -0.317 0.000 0.207 267 L C 2.646 179.533 176.870 0.027 0.000 1.086 267 L CA 1.131 55.984 54.840 0.021 0.000 0.760 267 L CB -0.600 41.465 42.059 0.010 0.000 0.910 267 L HN 0.370 nan 8.230 nan 0.000 0.437 268 Q N 0.017 119.823 119.800 0.010 0.000 2.135 268 Q HA -0.206 3.944 4.340 -0.317 0.000 0.204 268 Q C 2.363 178.359 176.000 -0.008 0.000 0.981 268 Q CA 1.414 57.221 55.803 0.006 0.000 0.856 268 Q CB -0.137 28.600 28.738 -0.002 0.000 0.902 268 Q HN 0.509 nan 8.270 nan 0.000 0.425 269 L N -0.243 120.966 121.223 -0.023 0.000 2.072 269 L HA -0.142 4.008 4.340 -0.317 0.000 0.205 269 L C 2.493 179.319 176.870 -0.075 0.000 1.079 269 L CA 0.809 55.618 54.840 -0.051 0.000 0.752 269 L CB -0.545 41.477 42.059 -0.062 0.000 0.906 269 L HN 0.208 nan 8.230 nan 0.000 0.436 270 A N -0.111 122.683 122.820 -0.042 0.000 1.908 270 A HA -0.302 3.828 4.320 -0.317 0.000 0.218 270 A C 2.003 179.622 177.584 0.059 0.000 1.181 270 A CA 2.311 54.338 52.037 -0.017 0.000 0.627 270 A CB -0.619 18.469 19.000 0.147 0.000 0.818 270 A HN 0.422 nan 8.150 nan 0.000 0.445 271 D N -0.548 119.904 120.400 0.086 0.000 2.103 271 D HA 0.033 4.483 4.640 -0.317 0.000 0.199 271 D C 2.117 178.353 176.300 -0.106 0.000 0.978 271 D CA 1.618 55.686 54.000 0.115 0.000 0.829 271 D CB -0.272 40.618 40.800 0.150 0.000 0.981 271 D HN 0.305 nan 8.370 nan 0.000 0.464 272 A N -0.282 122.492 122.820 -0.076 0.000 1.897 272 A HA -0.035 4.095 4.320 -0.317 0.000 0.215 272 A C 2.010 179.504 177.584 -0.150 0.000 1.181 272 A CA 0.937 52.916 52.037 -0.096 0.000 0.620 272 A CB -0.446 18.523 19.000 -0.051 0.000 0.821 272 A HN 0.299 nan 8.150 nan 0.000 0.443 273 L N -0.382 120.745 121.223 -0.159 0.000 2.529 273 L HA 0.192 4.342 4.340 -0.317 0.000 0.223 273 L C 2.493 179.230 176.870 -0.221 0.000 1.113 273 L CA 0.912 55.653 54.840 -0.166 0.000 0.861 273 L CB -0.898 41.071 42.059 -0.150 0.000 1.012 273 L HN 0.364 nan 8.230 nan 0.000 0.461 274 G N 1.236 109.866 108.800 -0.284 0.000 2.574 274 G HA2 -0.269 3.501 3.960 -0.317 0.000 0.220 274 G HA3 -0.269 3.501 3.960 -0.317 0.000 0.220 274 G C -0.555 174.322 174.900 -0.037 0.000 1.173 274 G CA 0.973 45.983 45.100 -0.150 0.000 0.772 274 G HN 0.307 nan 8.290 nan 0.000 0.585 275 P HA -0.008 nan 4.420 nan 0.000 0.219 275 P C 1.860 179.143 177.300 -0.029 0.000 1.146 275 P CA 1.490 64.574 63.100 -0.027 0.000 0.808 275 P CB 0.011 31.680 31.700 -0.052 0.000 0.779 276 S N -0.809 114.854 115.700 -0.061 0.000 2.558 276 S HA 0.131 4.411 4.470 -0.317 0.000 0.217 276 S C 1.061 175.635 174.600 -0.045 0.000 0.975 276 S CA -0.071 58.098 58.200 -0.051 0.000 0.912 276 S CB -0.565 62.608 63.200 -0.045 0.000 0.776 276 S HN 0.204 nan 8.310 nan 0.000 0.526 277 I N -1.556 118.982 120.570 -0.053 0.000 2.740 277 I HA 0.464 4.444 4.170 -0.317 0.000 0.303 277 I C 0.950 177.076 176.117 0.015 0.000 1.044 277 I CA -1.231 60.035 61.300 -0.057 0.000 1.064 277 I CB 1.711 39.609 38.000 -0.169 0.000 1.249 277 I HN 0.115 nan 8.210 nan 0.000 0.433 278 C N 3.040 122.351 119.300 0.017 0.000 2.673 278 C HA 0.527 4.797 4.460 -0.317 0.000 0.264 278 C C 0.470 175.536 174.990 0.126 0.000 1.304 278 C CA -0.277 58.775 59.018 0.058 0.000 1.727 278 C CB -0.692 27.039 27.740 -0.015 0.000 1.932 278 C HN 0.863 nan 8.230 nan 0.000 0.563 279 M N 0.519 120.165 119.600 0.078 0.000 2.389 279 M HA 0.454 4.744 4.480 -0.317 0.000 0.291 279 M C -2.458 173.822 176.300 -0.034 0.000 1.128 279 M CA -0.490 54.881 55.300 0.117 0.000 0.942 279 M CB 1.703 34.365 32.600 0.102 0.000 1.783 279 M HN 0.214 nan 8.290 nan 0.000 0.501 280 L N 4.578 125.797 121.223 -0.007 0.000 2.298 280 L HA 0.572 4.723 4.340 -0.317 0.000 0.284 280 L C -0.930 175.950 176.870 0.017 0.000 1.013 280 L CA -0.184 54.585 54.840 -0.118 0.000 0.824 280 L CB 1.206 43.118 42.059 -0.245 0.000 1.221 280 L HN 0.696 nan 8.230 nan 0.000 0.418 281 K N 3.689 124.047 120.400 -0.070 0.000 2.234 281 K HA 0.442 4.572 4.320 -0.317 0.000 0.277 281 K C -0.548 175.875 176.600 -0.294 0.000 1.038 281 K CA -0.375 55.776 56.287 -0.228 0.000 0.888 281 K CB 0.788 33.111 32.500 -0.295 0.000 1.091 281 K HN 0.741 nan 8.250 nan 0.000 0.467 282 T N 0.883 115.246 114.554 -0.320 0.000 2.945 282 T HA 0.346 4.506 4.350 -0.317 0.000 0.286 282 T C -0.488 173.938 174.700 -0.457 0.000 1.025 282 T CA -0.768 61.184 62.100 -0.247 0.000 1.039 282 T CB 1.097 69.943 68.868 -0.037 0.000 1.068 282 T HN 0.652 nan 8.240 nan 0.000 0.497 283 H N 0.610 119.596 119.070 -0.140 0.000 2.791 283 H HA 0.435 4.798 4.556 -0.322 0.000 0.272 283 H C 0.730 175.944 175.328 -0.191 0.000 1.188 283 H CA -0.630 55.316 56.048 -0.170 0.000 1.436 283 H CB 1.111 30.781 29.762 -0.153 0.000 1.467 283 H HN 0.417 nan 8.280 nan 0.000 0.500 284 V N 1.555 121.369 119.914 -0.166 0.000 2.759 284 V HA -0.211 3.719 4.120 -0.317 0.000 0.256 284 V C 1.586 177.339 176.094 -0.567 0.000 1.080 284 V CA 2.150 64.236 62.300 -0.357 0.000 1.101 284 V CB -0.155 31.417 31.823 -0.418 0.000 0.698 284 V HN 0.826 nan 8.190 nan 0.000 0.477 285 D N 0.293 120.383 120.400 -0.515 0.000 2.363 285 D HA -0.098 4.352 4.640 -0.317 0.000 0.226 285 D C 1.534 177.813 176.300 -0.035 0.000 1.020 285 D CA 0.682 54.529 54.000 -0.256 0.000 0.892 285 D CB -0.316 40.424 40.800 -0.101 0.000 0.900 285 D HN 0.650 nan 8.370 nan 0.000 0.531 286 I N -3.078 117.466 120.570 -0.044 0.000 4.018 286 I HA 0.239 4.219 4.170 -0.317 0.000 0.337 286 I C 0.154 176.286 176.117 0.024 0.000 1.327 286 I CA -0.495 60.801 61.300 -0.007 0.000 1.100 286 I CB 0.201 38.181 38.000 -0.034 0.000 1.025 286 I HN -0.223 nan 8.210 nan 0.000 0.396 287 L N 3.129 124.374 121.223 0.037 0.000 2.485 287 L HA 0.164 4.314 4.340 -0.317 0.000 0.279 287 L C 0.777 177.726 176.870 0.131 0.000 1.124 287 L CA -0.013 54.878 54.840 0.084 0.000 0.888 287 L CB 0.300 42.437 42.059 0.130 0.000 1.217 287 L HN 0.282 nan 8.230 nan 0.000 0.464 288 N N 1.922 120.676 118.700 0.090 0.000 2.381 288 N HA -0.113 4.437 4.740 -0.317 0.000 0.182 288 N C 0.463 176.037 175.510 0.107 0.000 1.025 288 N CA 0.811 53.915 53.050 0.091 0.000 0.888 288 N CB 0.039 38.558 38.487 0.054 0.000 0.965 288 N HN 0.625 nan 8.380 nan 0.000 0.438 289 D N -1.114 119.350 120.400 0.106 0.000 2.804 289 D HA 0.005 4.455 4.640 -0.317 0.000 0.308 289 D C -0.153 176.202 176.300 0.091 0.000 1.371 289 D CA -0.785 53.265 54.000 0.083 0.000 0.823 289 D CB -1.213 39.605 40.800 0.031 0.000 1.126 289 D HN 0.004 nan 8.370 nan 0.000 0.467 290 F N 2.772 122.756 119.950 0.056 0.000 2.629 290 F HA 0.311 4.651 4.527 -0.311 0.000 0.377 290 F C 0.339 176.176 175.800 0.062 0.000 1.101 290 F CA 0.590 58.631 58.000 0.069 0.000 1.301 290 F CB 0.675 39.794 39.000 0.199 0.000 1.062 290 F HN 0.120 nan 8.300 nan 0.000 0.583 291 T N 3.450 117.328 114.554 -1.127 0.000 2.821 291 T HA 0.364 4.524 4.350 -0.317 0.000 0.306 291 T C 0.454 174.437 174.700 -1.195 0.000 1.313 291 T CA -0.930 60.611 62.100 -0.932 0.000 1.012 291 T CB 1.064 69.719 68.868 -0.357 0.000 1.298 291 T HN 0.645 nan 8.240 nan 0.000 0.502 292 L N 0.467 121.338 121.223 -0.586 0.000 2.201 292 L HA 0.028 4.178 4.340 -0.317 0.000 0.212 292 L C 2.055 178.779 176.870 -0.244 0.000 1.105 292 L CA 1.177 55.842 54.840 -0.291 0.000 0.775 292 L CB -0.396 41.665 42.059 0.002 0.000 0.913 292 L HN 0.701 nan 8.230 nan 0.000 0.440 293 D N -0.446 119.821 120.400 -0.222 0.000 2.178 293 D HA -0.131 4.319 4.640 -0.317 0.000 0.202 293 D C 2.333 178.526 176.300 -0.178 0.000 0.974 293 D CA 0.958 54.867 54.000 -0.152 0.000 0.841 293 D CB -0.018 40.714 40.800 -0.114 0.000 0.953 293 D HN 0.114 nan 8.370 nan 0.000 0.478 294 V N 1.276 121.030 119.914 -0.266 0.000 2.332 294 V HA -0.254 3.676 4.120 -0.317 0.000 0.248 294 V C 2.372 178.325 176.094 -0.234 0.000 1.055 294 V CA 1.225 63.384 62.300 -0.235 0.000 1.038 294 V CB -0.333 31.328 31.823 -0.270 0.000 0.651 294 V HN 0.205 nan 8.190 nan 0.000 0.450 295 M N -0.259 119.144 119.600 -0.328 0.000 2.296 295 M HA -0.116 4.174 4.480 -0.317 0.000 0.265 295 M C 2.074 178.284 176.300 -0.151 0.000 1.064 295 M CA 1.431 56.518 55.300 -0.356 0.000 1.109 295 M CB -1.312 30.881 32.600 -0.678 0.000 1.396 295 M HN 0.358 nan 8.290 nan 0.000 0.430 296 K N 0.588 120.928 120.400 -0.101 0.000 2.057 296 K HA -0.220 3.910 4.320 -0.317 0.000 0.207 296 K C 1.960 178.538 176.600 -0.037 0.000 1.049 296 K CA 1.600 57.865 56.287 -0.037 0.000 0.931 296 K CB 0.033 32.514 32.500 -0.032 0.000 0.714 296 K HN 0.074 nan 8.250 nan 0.000 0.440 297 E N 1.091 121.258 120.200 -0.055 0.000 2.110 297 E HA -0.174 3.986 4.350 -0.317 0.000 0.193 297 E C 1.869 178.460 176.600 -0.014 0.000 0.988 297 E CA 0.834 57.212 56.400 -0.036 0.000 0.804 297 E CB -0.275 29.401 29.700 -0.040 0.000 0.745 297 E HN 0.303 nan 8.360 nan 0.000 0.458 298 L N 0.180 121.391 121.223 -0.021 0.000 2.027 298 L HA -0.034 4.116 4.340 -0.317 0.000 0.206 298 L C 2.212 179.104 176.870 0.037 0.000 1.074 298 L CA 1.473 56.334 54.840 0.035 0.000 0.745 298 L CB -0.457 41.605 42.059 0.005 0.000 0.898 298 L HN 0.216 nan 8.230 nan 0.000 0.433 299 I N -0.805 119.776 120.570 0.017 0.000 2.151 299 I HA -0.396 3.584 4.170 -0.317 0.000 0.243 299 I C 2.219 178.297 176.117 -0.064 0.000 1.080 299 I CA 1.977 63.276 61.300 -0.001 0.000 1.339 299 I CB -0.760 37.267 38.000 0.044 0.000 1.039 299 I HN 0.314 nan 8.210 nan 0.000 0.409 300 T N 1.275 115.799 114.554 -0.049 0.000 2.759 300 T HA -0.151 4.009 4.350 -0.317 0.000 0.269 300 T C 1.894 176.526 174.700 -0.113 0.000 1.042 300 T CA 1.294 63.350 62.100 -0.072 0.000 1.140 300 T CB -0.296 68.543 68.868 -0.049 0.000 0.864 300 T HN 0.266 nan 8.240 nan 0.000 0.455 301 L N 0.622 121.805 121.223 -0.066 0.000 2.056 301 L HA -0.002 4.148 4.340 -0.317 0.000 0.207 301 L C 3.080 179.790 176.870 -0.267 0.000 1.078 301 L CA 1.043 55.874 54.840 -0.015 0.000 0.749 301 L CB -0.711 41.494 42.059 0.243 0.000 0.901 301 L HN 0.222 nan 8.230 nan 0.000 0.433 302 A N 0.378 122.849 122.820 -0.583 0.000 1.908 302 A HA -0.229 3.901 4.320 -0.317 0.000 0.218 302 A C 2.345 179.537 177.584 -0.653 0.000 1.181 302 A CA 1.794 53.056 52.037 -1.291 0.000 0.627 302 A CB -0.323 18.236 19.000 -0.735 0.000 0.818 302 A HN 0.340 nan 8.150 nan 0.000 0.445 303 K N -1.049 119.144 120.400 -0.345 0.000 2.007 303 K HA -0.116 4.014 4.320 -0.317 0.000 0.206 303 K C 2.243 178.722 176.600 -0.201 0.000 1.047 303 K CA 1.170 57.329 56.287 -0.212 0.000 0.937 303 K CB -0.680 31.737 32.500 -0.139 0.000 0.718 303 K HN 0.579 nan 8.250 nan 0.000 0.438 304 C N 1.490 120.644 119.300 -0.245 0.000 2.388 304 C HA -0.169 4.101 4.460 -0.317 0.000 0.277 304 C C 2.517 177.333 174.990 -0.291 0.000 1.210 304 C CA 1.106 59.940 59.018 -0.307 0.000 1.743 304 C CB -0.998 26.462 27.740 -0.466 0.000 2.047 304 C HN 0.440 nan 8.230 nan 0.000 0.458 305 H N 0.077 119.112 119.070 -0.057 0.000 2.551 305 H HA 0.177 4.543 4.556 -0.317 0.000 0.266 305 H C 0.521 175.870 175.328 0.035 0.000 0.964 305 H CA 0.978 57.051 56.048 0.043 0.000 1.180 305 H CB -0.407 29.489 29.762 0.224 0.000 1.408 305 H HN 0.671 nan 8.280 nan 0.000 0.563 306 E N 0.084 120.274 120.200 -0.017 0.000 2.313 306 E HA -0.187 3.974 4.350 -0.317 0.000 0.190 306 E C -1.066 175.591 176.600 0.095 0.000 1.406 306 E CA 0.276 56.666 56.400 -0.018 0.000 0.668 306 E CB -1.869 27.844 29.700 0.022 0.000 1.135 306 E HN 0.365 nan 8.360 nan 0.000 0.375 307 F N -1.635 118.350 119.950 0.059 0.000 2.613 307 F HA 0.704 5.040 4.527 -0.318 0.000 0.314 307 F C -0.368 175.466 175.800 0.058 0.000 1.075 307 F CA -1.567 56.461 58.000 0.048 0.000 0.945 307 F CB 0.984 40.013 39.000 0.050 0.000 1.310 307 F HN -0.106 nan 8.300 nan 0.000 0.467 308 L N 2.587 123.993 121.223 0.306 0.000 2.399 308 L HA 0.465 4.615 4.340 -0.317 0.000 0.266 308 L C -0.340 176.764 176.870 0.391 0.000 1.114 308 L CA -0.816 54.168 54.840 0.240 0.000 0.804 308 L CB 1.461 43.608 42.059 0.147 0.000 1.146 308 L HN 0.613 nan 8.230 nan 0.000 0.451 309 I N 2.317 123.083 120.570 0.327 0.000 2.321 309 I HA 0.188 4.168 4.170 -0.317 0.000 0.291 309 I C -0.680 175.650 176.117 0.355 0.000 0.998 309 I CA -0.200 61.326 61.300 0.377 0.000 1.227 309 I CB 1.235 39.492 38.000 0.429 0.000 1.368 309 I HN 0.302 nan 8.210 nan 0.000 0.466 310 F N 7.235 127.263 119.950 0.130 0.000 2.375 310 F HA 0.454 4.785 4.527 -0.327 0.000 0.361 310 F C -0.045 175.774 175.800 0.031 0.000 1.117 310 F CA -1.427 56.600 58.000 0.045 0.000 1.037 310 F CB 0.965 39.959 39.000 -0.010 0.000 1.192 310 F HN 0.393 nan 8.300 nan 0.000 0.452 311 E N 4.010 124.255 120.200 0.075 0.000 2.152 311 E HA 0.125 4.285 4.350 -0.317 0.000 0.285 311 E C -0.888 175.476 176.600 -0.393 0.000 1.043 311 E CA -0.031 56.282 56.400 -0.144 0.000 0.839 311 E CB 0.540 30.217 29.700 -0.038 0.000 1.069 311 E HN 0.514 nan 8.360 nan 0.000 0.399 312 D N 3.923 123.881 120.400 -0.737 0.000 2.741 312 D HA 0.065 4.515 4.640 -0.317 0.000 0.233 312 D C 0.610 176.743 176.300 -0.278 0.000 1.160 312 D CA -0.153 53.429 54.000 -0.697 0.000 1.003 312 D CB 0.021 40.249 40.800 -0.955 0.000 1.064 312 D HN 0.357 nan 8.370 nan 0.000 0.503 313 R N 1.789 122.123 120.500 -0.277 0.000 2.246 313 R HA 0.107 4.257 4.340 -0.317 0.000 0.199 313 R C 0.266 176.337 176.300 -0.381 0.000 0.984 313 R CA 0.279 56.136 56.100 -0.405 0.000 1.015 313 R CB -0.299 29.527 30.300 -0.790 0.000 0.930 313 R HN 0.099 nan 8.270 nan 0.000 0.475 314 K N 0.981 121.246 120.400 -0.224 0.000 3.689 314 K HA -0.202 3.928 4.320 -0.317 0.000 0.276 314 K C -1.026 175.547 176.600 -0.045 0.000 0.932 314 K CA 0.445 56.663 56.287 -0.115 0.000 0.758 314 K CB -1.804 30.667 32.500 -0.047 0.000 1.500 314 K HN 0.099 nan 8.250 nan 0.000 0.448 315 F N 0.303 120.249 119.950 -0.007 0.000 2.602 315 F HA 0.010 4.339 4.527 -0.331 0.000 0.367 315 F C 1.514 177.344 175.800 0.051 0.000 1.126 315 F CA 1.054 59.057 58.000 0.005 0.000 1.321 315 F CB 0.800 39.765 39.000 -0.058 0.000 1.094 315 F HN 0.396 nan 8.300 nan 0.000 0.594 316 A N 1.201 124.175 122.820 0.258 0.000 2.664 316 A HA 0.144 4.274 4.320 -0.317 0.000 0.222 316 A C 0.416 178.078 177.584 0.130 0.000 1.320 316 A CA -0.225 51.924 52.037 0.186 0.000 1.029 316 A CB -0.072 19.028 19.000 0.167 0.000 1.318 316 A HN 0.619 nan 8.150 nan 0.000 0.589 317 D N 0.033 120.517 120.400 0.139 0.000 2.506 317 D HA 0.589 5.039 4.640 -0.317 0.000 0.272 317 D C -0.001 176.333 176.300 0.055 0.000 1.214 317 D CA 0.264 54.318 54.000 0.090 0.000 1.067 317 D CB 1.208 42.068 40.800 0.100 0.000 1.117 317 D HN 0.456 nan 8.370 nan 0.000 0.578 318 I N -4.533 116.057 120.570 0.033 0.000 3.279 318 I HA 0.675 4.655 4.170 -0.317 0.000 0.315 318 I C 0.585 176.703 176.117 0.002 0.000 1.187 318 I CA -0.551 60.753 61.300 0.006 0.000 0.953 318 I CB 1.564 39.566 38.000 0.004 0.000 1.279 318 I HN 0.598 nan 8.210 nan 0.000 0.465 319 G N 2.655 111.448 108.800 -0.012 0.000 2.564 319 G HA2 -0.384 3.386 3.960 -0.317 0.000 0.273 319 G HA3 -0.384 3.386 3.960 -0.317 0.000 0.273 319 G C 0.261 175.154 174.900 -0.011 0.000 1.242 319 G CA 0.954 46.048 45.100 -0.011 0.000 0.951 319 G HN 1.195 nan 8.290 nan 0.000 0.564 320 N N -0.349 118.348 118.700 -0.005 0.000 2.309 320 N HA -0.033 4.517 4.740 -0.317 0.000 0.182 320 N C 2.356 177.872 175.510 0.010 0.000 1.018 320 N CA 2.446 55.495 53.050 -0.003 0.000 0.876 320 N CB -0.297 38.189 38.487 -0.001 0.000 0.972 320 N HN 0.584 nan 8.380 nan 0.000 0.434 321 T N -0.676 113.890 114.554 0.020 0.000 2.622 321 T HA -0.141 4.019 4.350 -0.317 0.000 0.266 321 T C 1.850 176.584 174.700 0.057 0.000 1.047 321 T CA 1.442 63.566 62.100 0.040 0.000 1.159 321 T CB -0.673 68.222 68.868 0.045 0.000 0.863 321 T HN 0.089 nan 8.240 nan 0.000 0.422 322 V N 1.496 121.434 119.914 0.040 0.000 2.490 322 V HA -0.165 3.765 4.120 -0.317 0.000 0.250 322 V C 2.266 178.342 176.094 -0.031 0.000 1.061 322 V CA 1.709 64.023 62.300 0.023 0.000 1.064 322 V CB -0.424 31.385 31.823 -0.023 0.000 0.670 322 V HN 0.516 nan 8.190 nan 0.000 0.461 323 K N -0.200 120.188 120.400 -0.020 0.000 2.057 323 K HA -0.188 3.942 4.320 -0.317 0.000 0.207 323 K C 2.154 178.772 176.600 0.029 0.000 1.049 323 K CA 1.586 57.869 56.287 -0.007 0.000 0.931 323 K CB -0.251 32.233 32.500 -0.027 0.000 0.714 323 K HN 0.432 nan 8.250 nan 0.000 0.440 324 K N 1.192 121.616 120.400 0.040 0.000 2.103 324 K HA -0.104 4.026 4.320 -0.317 0.000 0.204 324 K C 2.194 178.860 176.600 0.111 0.000 1.052 324 K CA 1.055 57.374 56.287 0.053 0.000 0.945 324 K CB 0.013 32.538 32.500 0.041 0.000 0.722 324 K HN 0.198 nan 8.250 nan 0.000 0.443 325 Q N -0.506 119.393 119.800 0.165 0.000 2.226 325 Q HA -0.185 3.965 4.340 -0.317 0.000 0.204 325 Q C 1.617 177.878 176.000 0.435 0.000 0.975 325 Q CA 1.259 57.240 55.803 0.297 0.000 0.866 325 Q CB -0.054 28.920 28.738 0.393 0.000 0.915 325 Q HN 0.337 nan 8.270 nan 0.000 0.440 326 Y N 0.711 121.072 120.300 0.102 0.000 2.343 326 Y HA 0.022 4.389 4.550 -0.306 0.000 0.294 326 Y C 1.887 177.797 175.900 0.016 0.000 1.122 326 Y CA 1.052 59.163 58.100 0.018 0.000 1.173 326 Y CB 0.184 38.435 38.460 -0.348 0.000 1.077 326 Y HN -0.009 nan 8.280 nan 0.000 0.542 327 E N -0.428 119.760 120.200 -0.021 0.000 2.190 327 E HA 0.155 4.315 4.350 -0.317 0.000 0.191 327 E C 1.152 177.744 176.600 -0.014 0.000 0.978 327 E CA 0.571 56.895 56.400 -0.128 0.000 0.839 327 E CB -0.044 29.582 29.700 -0.123 0.000 0.787 327 E HN 0.465 nan 8.360 nan 0.000 0.473 328 G N -0.825 108.004 108.800 0.048 0.000 3.122 328 G HA2 0.509 4.279 3.960 -0.317 0.000 0.180 328 G HA3 0.509 4.279 3.960 -0.317 0.000 0.180 328 G C 0.308 175.256 174.900 0.080 0.000 1.279 328 G CA -0.161 44.972 45.100 0.056 0.000 0.987 328 G HN 0.442 nan 8.290 nan 0.000 0.589 329 G N -0.941 107.885 108.800 0.042 0.000 2.601 329 G HA2 -0.210 3.561 3.960 -0.317 0.000 0.261 329 G HA3 -0.210 3.561 3.960 -0.317 0.000 0.261 329 G C 0.883 175.773 174.900 -0.016 0.000 1.289 329 G CA 0.202 45.299 45.100 -0.005 0.000 0.920 329 G HN 0.752 nan 8.290 nan 0.000 0.571 330 I N -0.114 120.366 120.570 -0.150 0.000 2.500 330 I HA 0.065 4.045 4.170 -0.317 0.000 0.252 330 I C 2.638 178.788 176.117 0.054 0.000 1.142 330 I CA 1.481 62.708 61.300 -0.123 0.000 1.451 330 I CB -0.968 36.830 38.000 -0.336 0.000 1.093 330 I HN 0.375 nan 8.210 nan 0.000 0.430 331 F N 1.468 121.455 119.950 0.061 0.000 2.335 331 F HA 0.067 4.402 4.527 -0.320 0.000 0.296 331 F C 1.185 177.218 175.800 0.388 0.000 1.091 331 F CA -0.201 57.826 58.000 0.045 0.000 1.399 331 F CB -0.639 38.318 39.000 -0.071 0.000 1.067 331 F HN -0.003 nan 8.300 nan 0.000 0.520 332 K N 0.619 121.258 120.400 0.398 0.000 3.490 332 K HA -0.247 3.883 4.320 -0.317 0.000 0.273 332 K C 0.974 177.661 176.600 0.146 0.000 0.916 332 K CA 0.156 56.599 56.287 0.261 0.000 0.718 332 K CB -1.871 30.787 32.500 0.264 0.000 1.477 332 K HN 0.352 nan 8.250 nan 0.000 0.452 333 I N 0.258 120.857 120.570 0.049 0.000 2.194 333 I HA -0.349 3.631 4.170 -0.317 0.000 0.246 333 I C 2.532 178.212 176.117 -0.729 0.000 1.093 333 I CA 1.846 62.860 61.300 -0.476 0.000 1.355 333 I CB -0.282 37.684 38.000 -0.055 0.000 1.046 333 I HN 0.597 nan 8.210 nan 0.000 0.413 334 A N 0.535 123.088 122.820 -0.445 0.000 2.076 334 A HA -0.218 3.913 4.320 -0.317 0.000 0.220 334 A C 2.434 179.831 177.584 -0.311 0.000 1.160 334 A CA 2.001 53.704 52.037 -0.557 0.000 0.653 334 A CB -0.744 17.687 19.000 -0.949 0.000 0.801 334 A HN 0.569 nan 8.150 nan 0.000 0.455 335 S N -1.052 114.524 115.700 -0.208 0.000 2.453 335 S HA -0.097 4.183 4.470 -0.317 0.000 0.231 335 S C 1.555 176.236 174.600 0.135 0.000 1.005 335 S CA 0.953 59.158 58.200 0.009 0.000 0.949 335 S CB -0.557 62.730 63.200 0.146 0.000 0.774 335 S HN 0.996 nan 8.310 nan 0.000 0.510 336 W N 0.042 121.403 121.300 0.103 0.000 2.520 336 W HA 0.634 5.105 4.660 -0.316 0.000 0.272 336 W C 0.102 176.697 176.519 0.127 0.000 0.984 336 W CA -0.248 57.163 57.345 0.110 0.000 1.314 336 W CB -0.051 29.483 29.460 0.124 0.000 0.945 336 W HN 0.305 nan 8.180 nan 0.000 0.596 337 A N 2.918 125.603 122.820 -0.226 0.000 2.302 337 A HA 0.229 4.359 4.320 -0.317 0.000 0.295 337 A C 1.003 178.627 177.584 0.068 0.000 1.235 337 A CA -0.025 51.962 52.037 -0.084 0.000 0.876 337 A CB 0.354 19.104 19.000 -0.416 0.000 1.133 337 A HN 0.133 nan 8.150 nan 0.000 0.533 338 D N 1.756 122.245 120.400 0.148 0.000 2.117 338 D HA -0.049 4.402 4.640 -0.317 0.000 0.197 338 D C 0.347 176.702 176.300 0.091 0.000 0.987 338 D CA 1.510 55.585 54.000 0.124 0.000 0.829 338 D CB 0.129 41.002 40.800 0.121 0.000 0.961 338 D HN 0.527 nan 8.370 nan 0.000 0.460 339 L N 0.228 121.512 121.223 0.103 0.000 2.370 339 L HA 0.425 4.575 4.340 -0.317 0.000 0.266 339 L C -0.228 176.749 176.870 0.178 0.000 1.002 339 L CA -0.953 53.902 54.840 0.025 0.000 0.818 339 L CB 2.657 44.634 42.059 -0.138 0.000 1.325 339 L HN -0.214 nan 8.230 nan 0.000 0.418 340 V N -1.412 118.551 119.914 0.082 0.000 3.141 340 V HA 0.743 4.673 4.120 -0.317 0.000 0.312 340 V C -1.195 174.959 176.094 0.100 0.000 1.157 340 V CA -0.727 61.702 62.300 0.215 0.000 1.041 340 V CB 2.040 33.977 31.823 0.190 0.000 1.071 340 V HN 0.895 nan 8.190 nan 0.000 0.441 341 N N 0.627 119.474 118.700 0.245 0.000 2.381 341 N HA 0.891 5.441 4.740 -0.317 0.000 0.294 341 N C -0.744 174.816 175.510 0.084 0.000 1.216 341 N CA -0.280 52.820 53.050 0.083 0.000 0.803 341 N CB 2.135 40.715 38.487 0.153 0.000 1.372 341 N HN 1.477 nan 8.380 nan 0.000 0.500 342 A N -0.167 122.641 122.820 -0.019 0.000 2.486 342 A HA 0.469 4.599 4.320 -0.317 0.000 0.300 342 A C -1.234 176.320 177.584 -0.049 0.000 1.048 342 A CA -0.717 51.335 52.037 0.025 0.000 0.696 342 A CB 0.906 19.921 19.000 0.025 0.000 1.278 342 A HN 0.738 nan 8.150 nan 0.000 0.405 343 H N 1.297 120.420 119.070 0.088 0.000 2.629 343 H HA 0.260 4.862 4.556 0.077 0.000 0.357 343 H C 1.423 176.791 175.328 0.066 0.000 1.121 343 H CA 0.962 57.071 56.048 0.101 0.000 1.406 343 H CB 1.802 31.633 29.762 0.114 0.000 1.456 343 H HN 0.615 nan 8.280 nan 0.000 0.579 344 V N 1.148 121.192 119.914 0.216 0.000 3.471 344 V HA -0.030 3.900 4.120 -0.317 0.000 0.258 344 V C 2.110 178.176 176.094 -0.047 0.000 1.192 344 V CA 0.541 62.848 62.300 0.012 0.000 1.116 344 V CB -0.446 31.308 31.823 -0.115 0.000 0.792 344 V HN 0.464 nan 8.190 nan 0.000 0.459 345 V N 2.373 122.333 119.914 0.076 0.000 2.453 345 V HA -0.105 3.825 4.120 -0.317 0.000 0.252 345 V C 0.437 176.550 176.094 0.030 0.000 1.068 345 V CA 2.849 65.196 62.300 0.079 0.000 1.070 345 V CB -1.130 30.837 31.823 0.240 0.000 0.664 345 V HN 0.650 nan 8.190 nan 0.000 0.461 346 P HA 0.287 nan 4.420 nan 0.000 0.245 346 P C 0.607 177.906 177.300 -0.003 0.000 1.212 346 P CA 1.184 64.296 63.100 0.021 0.000 0.774 346 P CB -0.432 31.288 31.700 0.033 0.000 0.999 347 G N 0.055 108.840 108.800 -0.026 0.000 2.685 347 G HA2 -0.169 3.601 3.960 -0.317 0.000 0.387 347 G HA3 -0.169 3.601 3.960 -0.317 0.000 0.387 347 G C 0.791 175.667 174.900 -0.040 0.000 1.324 347 G CA -0.082 44.997 45.100 -0.034 0.000 0.878 347 G HN 0.189 nan 8.290 nan 0.000 0.527 348 S N -0.499 115.179 115.700 -0.036 0.000 2.555 348 S HA 0.187 4.467 4.470 -0.317 0.000 0.230 348 S C 2.467 177.009 174.600 -0.097 0.000 0.978 348 S CA 1.435 59.586 58.200 -0.081 0.000 0.934 348 S CB -0.132 63.068 63.200 -0.000 0.000 0.766 348 S HN 2.184 nan 8.310 nan 0.000 0.533 349 G N 1.641 110.413 108.800 -0.045 0.000 2.469 349 G HA2 -0.205 3.565 3.960 -0.317 0.000 0.220 349 G HA3 -0.205 3.565 3.960 -0.317 0.000 0.220 349 G C 1.388 176.254 174.900 -0.058 0.000 1.136 349 G CA 0.883 45.959 45.100 -0.039 0.000 0.759 349 G HN 0.495 nan 8.290 nan 0.000 0.562 350 V N 0.457 120.339 119.914 -0.054 0.000 2.255 350 V HA -0.191 3.739 4.120 -0.317 0.000 0.247 350 V C 2.964 178.998 176.094 -0.101 0.000 1.051 350 V CA 2.351 64.621 62.300 -0.051 0.000 1.018 350 V CB -0.370 31.451 31.823 -0.003 0.000 0.641 350 V HN 0.214 nan 8.190 nan 0.000 0.445 351 V N -0.109 119.720 119.914 -0.140 0.000 2.427 351 V HA -0.220 3.710 4.120 -0.317 0.000 0.248 351 V C 2.531 178.532 176.094 -0.156 0.000 1.051 351 V CA 2.309 64.521 62.300 -0.146 0.000 1.048 351 V CB -0.836 30.809 31.823 -0.296 0.000 0.666 351 V HN 0.535 nan 8.190 nan 0.000 0.456 352 K N 0.378 120.667 120.400 -0.185 0.000 2.057 352 K HA -0.113 4.017 4.320 -0.317 0.000 0.207 352 K C 2.273 178.810 176.600 -0.105 0.000 1.049 352 K CA 1.503 57.733 56.287 -0.095 0.000 0.931 352 K CB -0.609 31.873 32.500 -0.029 0.000 0.714 352 K HN 0.558 nan 8.250 nan 0.000 0.440 353 G N 1.406 110.143 108.800 -0.104 0.000 2.404 353 G HA2 -0.215 3.555 3.960 -0.317 0.000 0.215 353 G HA3 -0.215 3.555 3.960 -0.317 0.000 0.215 353 G C 1.508 176.319 174.900 -0.148 0.000 1.174 353 G CA 0.483 45.520 45.100 -0.105 0.000 0.780 353 G HN 0.083 nan 8.290 nan 0.000 0.537 354 L N -0.181 120.920 121.223 -0.202 0.000 2.042 354 L HA -0.163 3.987 4.340 -0.317 0.000 0.210 354 L C 3.099 179.734 176.870 -0.393 0.000 1.076 354 L CA 1.307 55.991 54.840 -0.259 0.000 0.749 354 L CB -0.523 41.346 42.059 -0.318 0.000 0.893 354 L HN 0.269 nan 8.230 nan 0.000 0.432 355 Q N -0.131 119.315 119.800 -0.589 0.000 2.133 355 Q HA -0.273 3.877 4.340 -0.317 0.000 0.208 355 Q C 2.137 177.860 176.000 -0.462 0.000 0.991 355 Q CA 1.829 57.142 55.803 -0.816 0.000 0.867 355 Q CB -0.091 28.423 28.738 -0.374 0.000 0.911 355 Q HN 0.547 nan 8.270 nan 0.000 0.417 356 E N -0.581 119.462 120.200 -0.262 0.000 2.160 356 E HA -0.171 3.990 4.350 -0.317 0.000 0.195 356 E C 1.991 178.481 176.600 -0.182 0.000 0.991 356 E CA 1.416 57.711 56.400 -0.175 0.000 0.810 356 E CB 0.114 29.746 29.700 -0.114 0.000 0.742 356 E HN 0.225 nan 8.360 nan 0.000 0.466 357 V N 0.245 120.050 119.914 -0.181 0.000 2.426 357 V HA -0.048 3.882 4.120 -0.317 0.000 0.242 357 V C 2.356 178.300 176.094 -0.251 0.000 1.036 357 V CA 1.714 63.893 62.300 -0.202 0.000 1.044 357 V CB -0.665 31.027 31.823 -0.218 0.000 0.688 357 V HN 0.315 nan 8.190 nan 0.000 0.462 358 G N -0.222 108.431 108.800 -0.245 0.000 2.403 358 G HA2 -0.119 3.651 3.960 -0.317 0.000 0.216 358 G HA3 -0.119 3.651 3.960 -0.317 0.000 0.216 358 G C 1.591 176.380 174.900 -0.185 0.000 1.154 358 G CA 0.593 45.599 45.100 -0.156 0.000 0.784 358 G HN 0.375 nan 8.290 nan 0.000 0.538 359 L N 0.896 121.914 121.223 -0.341 0.000 1.970 359 L HA -0.069 4.081 4.340 -0.317 0.000 0.212 359 L C 0.267 177.012 176.870 -0.209 0.000 1.071 359 L CA 1.484 56.233 54.840 -0.152 0.000 0.751 359 L CB -1.335 40.638 42.059 -0.144 0.000 0.889 359 L HN 0.169 nan 8.230 nan 0.000 0.432 360 P HA -0.190 nan 4.420 nan 0.000 0.216 360 P C 1.587 178.487 177.300 -0.666 0.000 1.150 360 P CA 1.523 64.426 63.100 -0.330 0.000 0.843 360 P CB 0.021 31.591 31.700 -0.216 0.000 0.787 361 L N -2.334 118.595 121.223 -0.490 0.000 2.627 361 L HA 0.091 4.241 4.340 -0.317 0.000 0.232 361 L C 0.047 176.759 176.870 -0.263 0.000 1.150 361 L CA 0.053 54.644 54.840 -0.414 0.000 0.917 361 L CB -1.322 40.626 42.059 -0.186 0.000 1.104 361 L HN 0.214 nan 8.230 nan 0.000 0.445 362 H N -1.869 117.250 119.070 0.081 0.000 2.820 362 H HA -0.146 4.220 4.556 -0.316 0.000 0.295 362 H C 0.378 175.837 175.328 0.219 0.000 1.187 362 H CA 0.105 56.233 56.048 0.133 0.000 1.144 362 H CB -1.499 28.306 29.762 0.072 0.000 1.354 362 H HN 0.242 nan 8.280 nan 0.000 0.395 363 R N 0.547 121.237 120.500 0.317 0.000 2.541 363 R HA 0.800 4.950 4.340 -0.317 0.000 0.254 363 R C 1.082 177.540 176.300 0.264 0.000 1.130 363 R CA -0.096 56.198 56.100 0.325 0.000 1.152 363 R CB 0.822 31.358 30.300 0.392 0.000 1.222 363 R HN 0.308 nan 8.270 nan 0.000 0.579 364 G N -1.328 107.436 108.800 -0.059 0.000 2.658 364 G HA2 0.514 4.284 3.960 -0.317 0.000 0.292 364 G HA3 0.514 4.284 3.960 -0.317 0.000 0.292 364 G C -1.465 172.975 174.900 -0.767 0.000 1.320 364 G CA -0.320 44.445 45.100 -0.558 0.000 0.933 364 G HN 0.565 nan 8.290 nan 0.000 0.476 365 C N 0.382 119.060 119.300 -1.036 0.000 2.698 365 C HA 0.814 5.084 4.460 -0.317 0.000 0.309 365 C C -0.797 173.815 174.990 -0.630 0.000 1.186 365 C CA -0.704 57.793 59.018 -0.869 0.000 1.474 365 C CB 0.236 27.256 27.740 -1.200 0.000 2.020 365 C HN 0.645 nan 8.230 nan 0.000 0.474 366 L N 5.468 126.392 121.223 -0.498 0.000 2.322 366 L HA 0.592 4.742 4.340 -0.317 0.000 0.281 366 L C -0.512 176.156 176.870 -0.336 0.000 1.014 366 L CA -0.486 54.071 54.840 -0.471 0.000 0.815 366 L CB 1.375 43.133 42.059 -0.502 0.000 1.247 366 L HN 0.488 nan 8.230 nan 0.000 0.421 367 L N 4.140 125.158 121.223 -0.342 0.000 2.289 367 L HA 0.453 4.603 4.340 -0.317 0.000 0.285 367 L C -0.075 176.803 176.870 0.014 0.000 1.049 367 L CA -0.597 54.157 54.840 -0.144 0.000 0.804 367 L CB 1.690 43.685 42.059 -0.108 0.000 1.195 367 L HN 0.509 nan 8.230 nan 0.000 0.428 368 I N 3.098 123.677 120.570 0.014 0.000 2.372 368 I HA 0.040 4.020 4.170 -0.317 0.000 0.298 368 I C 1.126 177.369 176.117 0.210 0.000 1.137 368 I CA 0.166 61.505 61.300 0.066 0.000 1.314 368 I CB 1.043 38.992 38.000 -0.085 0.000 1.444 368 I HN 0.796 nan 8.210 nan 0.000 0.541 369 A N 5.744 128.689 122.820 0.209 0.000 1.997 369 A HA 0.170 4.300 4.320 -0.317 0.000 0.212 369 A C 0.774 178.458 177.584 0.167 0.000 1.178 369 A CA 0.688 52.840 52.037 0.191 0.000 0.698 369 A CB 0.210 19.237 19.000 0.044 0.000 0.842 369 A HN 0.679 nan 8.150 nan 0.000 0.458 370 E N -1.558 118.708 120.200 0.110 0.000 2.416 370 E HA 0.707 4.867 4.350 -0.317 0.000 0.273 370 E C -1.489 175.133 176.600 0.038 0.000 0.935 370 E CA -0.670 55.763 56.400 0.054 0.000 0.784 370 E CB 1.905 31.619 29.700 0.022 0.000 1.301 370 E HN 0.297 nan 8.360 nan 0.000 0.454 371 M N 0.633 120.230 119.600 -0.004 0.000 2.371 371 M HA 0.214 4.504 4.480 -0.317 0.000 0.287 371 M C -0.057 176.223 176.300 -0.033 0.000 1.149 371 M CA -0.650 54.643 55.300 -0.012 0.000 0.929 371 M CB 2.160 34.748 32.600 -0.019 0.000 1.683 371 M HN 0.553 nan 8.290 nan 0.000 0.470 372 S N -0.932 114.744 115.700 -0.039 0.000 2.524 372 S HA 0.089 4.369 4.470 -0.317 0.000 0.216 372 S C 0.668 175.235 174.600 -0.056 0.000 0.987 372 S CA -0.168 58.002 58.200 -0.050 0.000 0.909 372 S CB -0.283 62.877 63.200 -0.068 0.000 0.781 372 S HN 0.767 nan 8.310 nan 0.000 0.521 373 S N 3.062 118.729 115.700 -0.055 0.000 2.572 373 S HA 0.332 4.612 4.470 -0.317 0.000 0.279 373 S C 0.383 174.955 174.600 -0.046 0.000 1.341 373 S CA -0.395 57.773 58.200 -0.053 0.000 1.043 373 S CB 0.066 63.239 63.200 -0.045 0.000 0.887 373 S HN 0.524 nan 8.310 nan 0.000 0.516 374 T N -0.585 113.946 114.554 -0.038 0.000 2.908 374 T HA 0.456 4.616 4.350 -0.317 0.000 0.301 374 T C 1.439 176.117 174.700 -0.037 0.000 1.019 374 T CA -0.127 61.954 62.100 -0.032 0.000 1.152 374 T CB -0.101 68.754 68.868 -0.022 0.000 0.966 374 T HN 2.038 nan 8.240 nan 0.000 0.540 375 G N 1.978 110.755 108.800 -0.039 0.000 2.176 375 G HA2 -0.307 3.463 3.960 -0.317 0.000 0.253 375 G HA3 -0.307 3.463 3.960 -0.317 0.000 0.253 375 G C 0.347 175.209 174.900 -0.063 0.000 0.979 375 G CA 0.218 45.291 45.100 -0.044 0.000 0.641 375 G HN 1.400 nan 8.290 nan 0.000 0.530 376 S N -0.485 115.173 115.700 -0.069 0.000 2.599 376 S HA 0.258 4.538 4.470 -0.317 0.000 0.303 376 S C 1.453 175.977 174.600 -0.126 0.000 1.267 376 S CA 0.619 58.760 58.200 -0.099 0.000 1.055 376 S CB 0.276 63.422 63.200 -0.090 0.000 0.790 376 S HN 0.603 nan 8.310 nan 0.000 0.500 377 L N 3.846 124.955 121.223 -0.191 0.000 2.808 377 L HA 0.334 4.484 4.340 -0.317 0.000 0.246 377 L C 1.238 177.902 176.870 -0.344 0.000 1.153 377 L CA -0.168 54.550 54.840 -0.205 0.000 0.956 377 L CB -0.223 41.734 42.059 -0.169 0.000 1.270 377 L HN 0.782 nan 8.230 nan 0.000 0.528 378 A N 1.546 124.080 122.820 -0.478 0.000 2.752 378 A HA 0.230 4.360 4.320 -0.317 0.000 0.292 378 A C 1.113 178.622 177.584 -0.125 0.000 1.597 378 A CA 0.163 51.877 52.037 -0.539 0.000 1.241 378 A CB -1.012 17.770 19.000 -0.363 0.000 1.061 378 A HN 0.423 nan 8.150 nan 0.000 0.576 379 T N -0.212 114.334 114.554 -0.014 0.000 2.652 379 T HA 0.378 4.538 4.350 -0.317 0.000 0.319 379 T C 1.693 176.438 174.700 0.075 0.000 1.029 379 T CA 0.033 62.154 62.100 0.036 0.000 0.990 379 T CB 0.442 69.341 68.868 0.053 0.000 1.098 379 T HN 0.715 nan 8.240 nan 0.000 0.520 380 G N 0.329 109.156 108.800 0.046 0.000 2.491 380 G HA2 -0.241 3.529 3.960 -0.317 0.000 0.218 380 G HA3 -0.241 3.529 3.960 -0.317 0.000 0.218 380 G C 1.151 176.084 174.900 0.056 0.000 1.180 380 G CA 1.091 46.215 45.100 0.039 0.000 0.774 380 G HN 0.783 nan 8.290 nan 0.000 0.562 381 D N -0.751 119.686 120.400 0.061 0.000 2.123 381 D HA -0.132 4.318 4.640 -0.317 0.000 0.196 381 D C 1.919 178.262 176.300 0.072 0.000 0.992 381 D CA 0.853 54.885 54.000 0.054 0.000 0.833 381 D CB -0.450 40.380 40.800 0.050 0.000 0.954 381 D HN 0.430 nan 8.370 nan 0.000 0.455 382 Y N 1.352 121.652 120.300 -0.001 0.000 2.053 382 Y HA -0.304 4.015 4.550 -0.385 0.000 0.277 382 Y C 2.468 178.369 175.900 0.003 0.000 1.159 382 Y CA 2.259 60.362 58.100 0.005 0.000 1.125 382 Y CB -0.470 37.994 38.460 0.007 0.000 0.969 382 Y HN -0.074 nan 8.280 nan 0.000 0.492 383 T N 0.426 115.118 114.554 0.231 0.000 2.746 383 T HA -0.187 3.973 4.350 -0.317 0.000 0.267 383 T C 1.878 176.574 174.700 -0.007 0.000 1.039 383 T CA 1.684 63.849 62.100 0.108 0.000 1.142 383 T CB -0.258 68.645 68.868 0.060 0.000 0.866 383 T HN 0.314 nan 8.240 nan 0.000 0.444 384 R N 0.603 121.100 120.500 -0.005 0.000 2.120 384 R HA 0.026 4.176 4.340 -0.317 0.000 0.234 384 R C 2.698 178.980 176.300 -0.031 0.000 1.123 384 R CA 1.200 57.284 56.100 -0.025 0.000 0.975 384 R CB -0.323 29.972 30.300 -0.009 0.000 0.866 384 R HN 0.362 nan 8.270 nan 0.000 0.446 385 A N 0.839 123.629 122.820 -0.050 0.000 1.929 385 A HA -0.012 4.119 4.320 -0.317 0.000 0.216 385 A C 2.318 179.860 177.584 -0.070 0.000 1.176 385 A CA 1.288 53.282 52.037 -0.072 0.000 0.628 385 A CB -0.465 18.457 19.000 -0.130 0.000 0.816 385 A HN 0.368 nan 8.150 nan 0.000 0.444 386 A N -0.282 122.488 122.820 -0.085 0.000 1.917 386 A HA -0.083 4.047 4.320 -0.317 0.000 0.219 386 A C 2.214 179.863 177.584 0.110 0.000 1.182 386 A CA 2.073 54.113 52.037 0.006 0.000 0.633 386 A CB -0.943 18.094 19.000 0.062 0.000 0.819 386 A HN 0.424 nan 8.150 nan 0.000 0.448 387 V N -0.401 119.526 119.914 0.022 0.000 2.379 387 V HA -0.213 3.717 4.120 -0.317 0.000 0.245 387 V C 2.582 178.727 176.094 0.086 0.000 1.044 387 V CA 2.009 64.323 62.300 0.022 0.000 1.036 387 V CB -0.822 30.915 31.823 -0.144 0.000 0.664 387 V HN 0.500 nan 8.190 nan 0.000 0.453 388 R N -0.571 119.963 120.500 0.055 0.000 2.091 388 R HA -0.185 3.965 4.340 -0.317 0.000 0.238 388 R C 2.373 178.734 176.300 0.101 0.000 1.136 388 R CA 2.074 58.218 56.100 0.073 0.000 0.959 388 R CB -0.397 29.930 30.300 0.044 0.000 0.856 388 R HN 0.469 nan 8.270 nan 0.000 0.437 389 M N 0.127 119.782 119.600 0.092 0.000 2.117 389 M HA -0.169 4.121 4.480 -0.317 0.000 0.262 389 M C 2.212 178.627 176.300 0.191 0.000 1.065 389 M CA 1.921 57.307 55.300 0.144 0.000 1.114 389 M CB -0.102 32.526 32.600 0.045 0.000 1.361 389 M HN 0.225 nan 8.290 nan 0.000 0.408 390 A N 0.372 123.231 122.820 0.065 0.000 1.865 390 A HA -0.226 3.904 4.320 -0.317 0.000 0.217 390 A C 1.821 179.512 177.584 0.178 0.000 1.191 390 A CA 2.111 54.112 52.037 -0.061 0.000 0.623 390 A CB -0.948 17.734 19.000 -0.531 0.000 0.826 390 A HN 0.675 nan 8.150 nan 0.000 0.444 391 E N -0.320 120.025 120.200 0.242 0.000 2.085 391 E HA -0.218 3.942 4.350 -0.317 0.000 0.194 391 E C 1.843 178.556 176.600 0.188 0.000 0.994 391 E CA 1.437 58.044 56.400 0.345 0.000 0.801 391 E CB -0.205 29.655 29.700 0.266 0.000 0.743 391 E HN 0.738 nan 8.360 nan 0.000 0.453 392 E N -0.434 119.836 120.200 0.117 0.000 2.418 392 E HA -0.097 4.063 4.350 -0.317 0.000 0.197 392 E C 0.241 176.662 176.600 -0.298 0.000 1.026 392 E CA 0.566 56.934 56.400 -0.054 0.000 0.862 392 E CB 0.123 29.796 29.700 -0.046 0.000 0.799 392 E HN 0.347 nan 8.360 nan 0.000 0.518 393 H N -1.622 117.509 119.070 0.101 0.000 2.651 393 H HA 0.099 4.469 4.556 -0.309 0.000 0.241 393 H C 1.119 176.533 175.328 0.143 0.000 1.225 393 H CA 0.001 56.114 56.048 0.109 0.000 0.942 393 H CB 0.620 30.439 29.762 0.095 0.000 1.996 393 H HN 0.039 nan 8.280 nan 0.000 0.600 394 S N 0.261 116.083 115.700 0.203 0.000 2.474 394 S HA -0.183 4.097 4.470 -0.317 0.000 0.235 394 S C 1.881 176.605 174.600 0.207 0.000 0.997 394 S CA 0.993 59.316 58.200 0.206 0.000 0.949 394 S CB 0.152 63.425 63.200 0.121 0.000 0.766 394 S HN 0.580 nan 8.310 nan 0.000 0.517 395 E N 0.287 120.615 120.200 0.213 0.000 2.347 395 E HA -0.074 4.086 4.350 -0.317 0.000 0.196 395 E C 1.226 178.094 176.600 0.446 0.000 1.008 395 E CA 0.649 57.207 56.400 0.264 0.000 0.852 395 E CB -0.445 29.350 29.700 0.158 0.000 0.783 395 E HN 0.645 nan 8.360 nan 0.000 0.505 396 F N 0.730 120.772 119.950 0.153 0.000 2.577 396 F HA 0.239 4.573 4.527 -0.322 0.000 0.282 396 F C 0.323 176.048 175.800 -0.125 0.000 0.957 396 F CA -0.412 57.608 58.000 0.035 0.000 1.168 396 F CB 0.619 39.639 39.000 0.033 0.000 0.958 396 F HN -0.275 nan 8.300 nan 0.000 0.702 397 V N 3.415 123.253 119.914 -0.128 0.000 2.455 397 V HA 0.175 4.105 4.120 -0.317 0.000 0.273 397 V C 1.124 177.090 176.094 -0.213 0.000 1.045 397 V CA 0.339 62.443 62.300 -0.326 0.000 0.976 397 V CB 0.888 32.569 31.823 -0.236 0.000 0.993 397 V HN 0.214 nan 8.190 nan 0.000 0.475 398 V N 1.834 121.527 119.914 -0.368 0.000 3.578 398 V HA 0.809 4.739 4.120 -0.317 0.000 0.290 398 V C 0.688 176.699 176.094 -0.138 0.000 1.376 398 V CA 0.874 63.050 62.300 -0.207 0.000 1.083 398 V CB -0.171 31.451 31.823 -0.335 0.000 0.911 398 V HN 1.081 nan 8.190 nan 0.000 0.433 399 G N -0.114 108.399 108.800 -0.479 0.000 2.367 399 G HA2 0.448 4.218 3.960 -0.317 0.000 0.272 399 G HA3 0.448 4.218 3.960 -0.317 0.000 0.272 399 G C -1.814 172.436 174.900 -1.084 0.000 1.271 399 G CA -0.535 44.137 45.100 -0.713 0.000 0.893 399 G HN 0.171 nan 8.290 nan 0.000 0.485 400 F N -0.296 119.464 119.950 -0.316 0.000 2.599 400 F HA 0.673 5.005 4.527 -0.326 0.000 0.311 400 F C -0.074 175.644 175.800 -0.137 0.000 1.076 400 F CA -1.051 56.814 58.000 -0.226 0.000 0.937 400 F CB 2.116 41.011 39.000 -0.174 0.000 1.282 400 F HN 0.199 nan 8.300 nan 0.000 0.460 401 I N 2.565 123.189 120.570 0.091 0.000 2.315 401 I HA 0.504 4.484 4.170 -0.317 0.000 0.291 401 I C -0.047 176.148 176.117 0.129 0.000 1.006 401 I CA -0.101 61.249 61.300 0.084 0.000 1.265 401 I CB 0.518 38.549 38.000 0.052 0.000 1.387 401 I HN 0.714 nan 8.210 nan 0.000 0.475 402 S N 2.967 118.742 115.700 0.125 0.000 2.611 402 S HA 0.570 4.850 4.470 -0.317 0.000 0.268 402 S C 0.368 175.008 174.600 0.066 0.000 1.156 402 S CA -0.262 57.996 58.200 0.098 0.000 0.817 402 S CB 1.390 64.659 63.200 0.115 0.000 1.122 402 S HN 0.637 nan 8.310 nan 0.000 0.466 403 G N 0.256 109.074 108.800 0.031 0.000 2.683 403 G HA2 0.433 4.203 3.960 -0.317 0.000 0.213 403 G HA3 0.433 4.203 3.960 -0.317 0.000 0.213 403 G C 0.461 175.363 174.900 0.005 0.000 1.142 403 G CA 0.667 45.776 45.100 0.015 0.000 0.793 403 G HN 1.579 nan 8.290 nan 0.000 0.534 404 S N -1.655 114.034 115.700 -0.017 0.000 2.727 404 S HA 0.518 4.798 4.470 -0.317 0.000 0.278 404 S C -0.755 173.735 174.600 -0.183 0.000 1.186 404 S CA -0.944 57.215 58.200 -0.069 0.000 0.836 404 S CB 1.610 64.770 63.200 -0.067 0.000 1.186 404 S HN 0.098 nan 8.310 nan 0.000 0.499 405 R N 0.705 121.020 120.500 -0.309 0.000 2.458 405 R HA 0.293 4.444 4.340 -0.317 0.000 0.303 405 R C 0.970 177.065 176.300 -0.342 0.000 1.013 405 R CA 0.498 56.223 56.100 -0.626 0.000 1.026 405 R CB 0.333 30.393 30.300 -0.399 0.000 0.948 405 R HN 0.687 nan 8.270 nan 0.000 0.417 406 V N -0.018 119.737 119.914 -0.265 0.000 3.661 406 V HA 0.213 4.143 4.120 -0.317 0.000 0.271 406 V C 0.366 176.369 176.094 -0.152 0.000 1.315 406 V CA 0.153 62.333 62.300 -0.201 0.000 1.072 406 V CB 0.892 32.505 31.823 -0.351 0.000 0.830 406 V HN 0.484 nan 8.190 nan 0.000 0.443 407 S N -0.022 115.712 115.700 0.056 0.000 2.536 407 S HA 0.637 4.917 4.470 -0.317 0.000 0.287 407 S C 0.180 174.918 174.600 0.231 0.000 1.101 407 S CA -0.657 57.631 58.200 0.147 0.000 0.950 407 S CB 1.883 65.243 63.200 0.266 0.000 1.056 407 S HN 0.136 nan 8.310 nan 0.000 0.481 408 M N 2.669 122.372 119.600 0.172 0.000 2.495 408 M HA 0.231 4.521 4.480 -0.317 0.000 0.237 408 M C -0.032 176.369 176.300 0.169 0.000 1.131 408 M CA 0.460 55.845 55.300 0.141 0.000 1.032 408 M CB -1.033 31.615 32.600 0.080 0.000 1.513 408 M HN 0.516 nan 8.290 nan 0.000 0.488 409 K N 2.163 122.711 120.400 0.245 0.000 2.285 409 K HA 0.173 4.303 4.320 -0.317 0.000 0.286 409 K C -1.558 175.141 176.600 0.164 0.000 1.072 409 K CA -1.316 55.073 56.287 0.170 0.000 0.913 409 K CB 1.056 33.646 32.500 0.149 0.000 1.067 409 K HN -0.050 nan 8.250 nan 0.000 0.479 410 P HA -0.095 nan 4.420 nan 0.000 0.234 410 P C 0.077 177.412 177.300 0.057 0.000 1.167 410 P CA 0.879 64.047 63.100 0.114 0.000 0.763 410 P CB 0.436 32.186 31.700 0.084 0.000 0.835 411 E N -0.556 119.597 120.200 -0.077 0.000 2.338 411 E HA -0.008 4.153 4.350 -0.317 0.000 0.197 411 E C 0.370 176.855 176.600 -0.192 0.000 1.007 411 E CA 0.567 56.854 56.400 -0.188 0.000 0.849 411 E CB -0.553 28.924 29.700 -0.371 0.000 0.774 411 E HN 0.379 nan 8.360 nan 0.000 0.506 412 F N 0.285 120.254 119.950 0.031 0.000 2.404 412 F HA 0.318 4.660 4.527 -0.308 0.000 0.339 412 F C 0.265 176.004 175.800 -0.102 0.000 1.105 412 F CA -1.176 56.787 58.000 -0.062 0.000 1.087 412 F CB 0.826 39.845 39.000 0.033 0.000 1.143 412 F HN -0.222 nan 8.300 nan 0.000 0.491 413 L N 3.008 124.249 121.223 0.030 0.000 2.379 413 L HA 0.399 4.549 4.340 -0.317 0.000 0.269 413 L C -0.865 175.908 176.870 -0.161 0.000 1.084 413 L CA -0.615 54.214 54.840 -0.020 0.000 0.802 413 L CB 0.909 42.930 42.059 -0.063 0.000 1.175 413 L HN 0.550 nan 8.230 nan 0.000 0.448 414 H N 1.988 121.148 119.070 0.149 0.000 2.589 414 H HA 0.586 4.951 4.556 -0.318 0.000 0.335 414 H C -1.199 174.175 175.328 0.077 0.000 1.019 414 H CA -0.494 55.642 56.048 0.145 0.000 1.213 414 H CB 1.502 31.352 29.762 0.146 0.000 1.472 414 H HN 0.220 nan 8.280 nan 0.000 0.508 415 L N 2.864 124.169 121.223 0.137 0.000 2.341 415 L HA 0.485 4.635 4.340 -0.317 0.000 0.278 415 L C -0.122 176.809 176.870 0.101 0.000 1.005 415 L CA -0.236 54.652 54.840 0.080 0.000 0.818 415 L CB 1.970 44.026 42.059 -0.006 0.000 1.259 415 L HN 0.651 nan 8.230 nan 0.000 0.418 416 T N 4.399 119.011 114.554 0.096 0.000 2.815 416 T HA 0.520 4.680 4.350 -0.317 0.000 0.289 416 T C -2.600 172.139 174.700 0.066 0.000 1.000 416 T CA -1.081 61.068 62.100 0.081 0.000 0.958 416 T CB 1.793 70.710 68.868 0.082 0.000 0.944 416 T HN 0.286 nan 8.240 nan 0.000 0.442 417 P HA 0.477 nan 4.420 nan 0.000 0.284 417 P C 0.489 177.777 177.300 -0.020 0.000 1.292 417 P CA -0.161 62.952 63.100 0.022 0.000 0.800 417 P CB 0.564 32.272 31.700 0.014 0.000 1.188 418 G N -1.581 107.178 108.800 -0.068 0.000 2.291 418 G HA2 -0.092 3.678 3.960 -0.317 0.000 0.271 418 G HA3 -0.092 3.678 3.960 -0.317 0.000 0.271 418 G C -0.480 174.465 174.900 0.075 0.000 1.099 418 G CA -0.242 44.705 45.100 -0.256 0.000 0.919 418 G HN 0.460 nan 8.290 nan 0.000 0.496 419 V N 0.235 120.302 119.914 0.256 0.000 2.459 419 V HA 0.750 4.680 4.120 -0.317 0.000 0.295 419 V C 0.260 176.573 176.094 0.365 0.000 1.029 419 V CA -0.473 62.002 62.300 0.290 0.000 0.874 419 V CB 1.884 33.819 31.823 0.186 0.000 0.985 419 V HN 0.522 nan 8.190 nan 0.000 0.438 420 Q N 2.276 122.289 119.800 0.355 0.000 2.340 420 Q HA 0.493 4.643 4.340 -0.317 0.000 0.276 420 Q C 0.310 176.452 176.000 0.236 0.000 1.048 420 Q CA -0.750 55.217 55.803 0.274 0.000 0.832 420 Q CB 2.901 31.617 28.738 -0.037 0.000 1.373 420 Q HN 0.617 nan 8.270 nan 0.000 0.409 421 L N 0.547 121.870 121.223 0.166 0.000 2.017 421 L HA -0.070 4.080 4.340 -0.317 0.000 0.208 421 L C 0.547 177.408 176.870 -0.014 0.000 1.073 421 L CA 1.223 56.035 54.840 -0.048 0.000 0.745 421 L CB -0.058 41.843 42.059 -0.263 0.000 0.894 421 L HN 0.550 nan 8.230 nan 0.000 0.432 422 E N 0.099 120.291 120.200 -0.013 0.000 2.343 422 E HA 0.541 4.701 4.350 -0.317 0.000 0.269 422 E C -0.385 176.208 176.600 -0.010 0.000 1.047 422 E CA 0.243 56.631 56.400 -0.020 0.000 0.874 422 E CB 1.794 31.474 29.700 -0.033 0.000 1.033 422 E HN 0.251 nan 8.360 nan 0.000 0.409 433 N N -0.430 118.397 118.700 0.211 0.000 2.455 433 N HA 0.676 5.226 4.740 -0.317 0.000 0.278 433 N C -1.443 174.164 175.510 0.162 0.000 1.291 433 N CA -1.082 52.054 53.050 0.144 0.000 0.780 433 N CB 1.896 40.436 38.487 0.089 0.000 1.520 433 N HN 0.530 nan 8.380 nan 0.000 0.486 434 S N -0.249 115.523 115.700 0.120 0.000 2.632 434 S HA 0.406 4.686 4.470 -0.317 0.000 0.271 434 S C -1.924 172.750 174.600 0.123 0.000 1.260 434 S CA -1.025 57.247 58.200 0.119 0.000 1.010 434 S CB 1.681 64.924 63.200 0.072 0.000 0.965 434 S HN 0.298 nan 8.310 nan 0.000 0.534 435 P HA -0.196 nan 4.420 nan 0.000 0.217 435 P C 1.646 179.009 177.300 0.106 0.000 1.151 435 P CA 1.364 64.553 63.100 0.148 0.000 0.849 435 P CB -0.006 31.795 31.700 0.168 0.000 0.787 436 Q N -0.262 119.584 119.800 0.076 0.000 2.096 436 Q HA -0.267 3.883 4.340 -0.317 0.000 0.204 436 Q C 2.193 178.221 176.000 0.046 0.000 0.982 436 Q CA 1.796 57.631 55.803 0.053 0.000 0.850 436 Q CB -0.290 28.468 28.738 0.034 0.000 0.901 436 Q HN 0.082 nan 8.270 nan 0.000 0.422 437 E N -0.398 119.832 120.200 0.050 0.000 2.047 437 E HA -0.127 4.033 4.350 -0.317 0.000 0.191 437 E C 1.862 178.489 176.600 0.044 0.000 0.987 437 E CA 1.466 57.891 56.400 0.041 0.000 0.799 437 E CB -0.216 29.511 29.700 0.045 0.000 0.752 437 E HN 0.236 nan 8.360 nan 0.000 0.449 438 V N 0.643 120.596 119.914 0.064 0.000 2.307 438 V HA -0.192 3.739 4.120 -0.317 0.000 0.245 438 V C 2.195 178.329 176.094 0.067 0.000 1.045 438 V CA 1.500 63.840 62.300 0.066 0.000 1.024 438 V CB -0.358 31.519 31.823 0.091 0.000 0.651 438 V HN 0.315 nan 8.190 nan 0.000 0.449 439 I N 0.440 121.060 120.570 0.084 0.000 2.494 439 I HA 0.075 4.055 4.170 -0.317 0.000 0.250 439 I C 2.500 178.651 176.117 0.057 0.000 1.112 439 I CA 1.604 62.962 61.300 0.097 0.000 1.438 439 I CB -1.936 36.148 38.000 0.139 0.000 1.111 439 I HN 0.317 nan 8.210 nan 0.000 0.431 440 G N 1.846 110.669 108.800 0.038 0.000 2.505 440 G HA2 -0.165 3.605 3.960 -0.317 0.000 0.214 440 G HA3 -0.165 3.605 3.960 -0.317 0.000 0.214 440 G C 1.642 176.540 174.900 -0.004 0.000 1.237 440 G CA 0.465 45.568 45.100 0.006 0.000 0.802 440 G HN 0.203 nan 8.290 nan 0.000 0.549 441 K N 0.486 120.887 120.400 0.003 0.000 2.098 441 K HA 0.121 4.251 4.320 -0.317 0.000 0.203 441 K C 2.363 178.956 176.600 -0.010 0.000 1.051 441 K CA 0.467 56.751 56.287 -0.005 0.000 0.957 441 K CB -0.251 32.249 32.500 -0.001 0.000 0.738 441 K HN 0.239 nan 8.250 nan 0.000 0.447 442 R N -0.051 120.446 120.500 -0.004 0.000 2.276 442 R HA 0.079 4.229 4.340 -0.317 0.000 0.196 442 R C 0.704 176.980 176.300 -0.041 0.000 0.961 442 R CA 0.633 56.721 56.100 -0.019 0.000 1.024 442 R CB 0.169 30.464 30.300 -0.009 0.000 0.940 442 R HN 0.389 nan 8.270 nan 0.000 0.480 443 G N 1.452 110.239 108.800 -0.021 0.000 2.143 443 G HA2 -0.295 3.475 3.960 -0.317 0.000 0.248 443 G HA3 -0.295 3.475 3.960 -0.317 0.000 0.248 443 G C 0.102 174.990 174.900 -0.021 0.000 0.991 443 G CA 0.517 45.600 45.100 -0.028 0.000 0.689 443 G HN 0.361 nan 8.290 nan 0.000 0.522 444 S N -0.899 114.815 115.700 0.023 0.000 2.614 444 S HA 0.504 4.784 4.470 -0.317 0.000 0.265 444 S C 1.238 175.953 174.600 0.191 0.000 1.303 444 S CA 0.309 58.568 58.200 0.097 0.000 1.000 444 S CB 0.771 64.034 63.200 0.104 0.000 0.935 444 S HN 0.205 nan 8.310 nan 0.000 0.551 445 D N 1.243 121.795 120.400 0.254 0.000 2.259 445 D HA 0.267 4.717 4.640 -0.317 0.000 0.216 445 D C 0.083 176.500 176.300 0.195 0.000 0.961 445 D CA 0.912 55.094 54.000 0.303 0.000 0.878 445 D CB 0.204 41.166 40.800 0.271 0.000 1.009 445 D HN 0.434 nan 8.370 nan 0.000 0.490 446 I N 1.809 122.455 120.570 0.125 0.000 2.498 446 I HA 0.256 4.236 4.170 -0.317 0.000 0.290 446 I C -0.260 175.916 176.117 0.099 0.000 1.032 446 I CA -1.032 60.314 61.300 0.076 0.000 1.073 446 I CB 2.711 40.715 38.000 0.006 0.000 1.251 446 I HN -0.152 nan 8.210 nan 0.000 0.426 447 I N 4.383 125.017 120.570 0.107 0.000 2.395 447 I HA 0.516 4.496 4.170 -0.317 0.000 0.289 447 I C -0.689 175.465 176.117 0.063 0.000 1.023 447 I CA -0.272 61.088 61.300 0.100 0.000 1.350 447 I CB 0.953 39.034 38.000 0.135 0.000 1.409 447 I HN 0.378 nan 8.210 nan 0.000 0.507 448 I N 6.710 127.312 120.570 0.053 0.000 2.321 448 I HA 0.441 4.421 4.170 -0.317 0.000 0.291 448 I C -0.544 175.564 176.117 -0.015 0.000 0.998 448 I CA -0.681 60.636 61.300 0.029 0.000 1.227 448 I CB 1.661 39.697 38.000 0.061 0.000 1.368 448 I HN 0.397 nan 8.210 nan 0.000 0.466 449 V N 5.440 125.305 119.914 -0.082 0.000 2.623 449 V HA 0.597 4.527 4.120 -0.317 0.000 0.304 449 V C 0.409 176.408 176.094 -0.158 0.000 1.054 449 V CA -0.335 61.858 62.300 -0.178 0.000 0.882 449 V CB 1.429 32.978 31.823 -0.457 0.000 1.002 449 V HN 0.943 nan 8.190 nan 0.000 0.424 450 G N 2.948 111.686 108.800 -0.104 0.000 2.487 450 G HA2 0.138 3.908 3.960 -0.317 0.000 0.212 450 G HA3 0.138 3.908 3.960 -0.317 0.000 0.212 450 G C 1.022 175.878 174.900 -0.073 0.000 1.988 450 G CA -0.140 44.919 45.100 -0.069 0.000 0.724 450 G HN 0.525 nan 8.290 nan 0.000 0.755 451 R N 0.423 120.907 120.500 -0.027 0.000 2.105 451 R HA -0.059 4.091 4.340 -0.317 0.000 0.239 451 R C 2.652 178.927 176.300 -0.042 0.000 1.135 451 R CA 1.197 57.283 56.100 -0.024 0.000 0.967 451 R CB -0.550 29.750 30.300 -0.000 0.000 0.861 451 R HN 0.394 nan 8.270 nan 0.000 0.442 452 G N 0.841 109.596 108.800 -0.074 0.000 2.475 452 G HA2 -0.237 3.533 3.960 -0.317 0.000 0.220 452 G HA3 -0.237 3.533 3.960 -0.317 0.000 0.220 452 G C 1.364 176.278 174.900 0.022 0.000 1.125 452 G CA 0.836 45.925 45.100 -0.018 0.000 0.755 452 G HN 0.216 nan 8.290 nan 0.000 0.565 453 I N 0.085 120.597 120.570 -0.098 0.000 2.499 453 I HA 0.069 4.049 4.170 -0.317 0.000 0.243 453 I C 2.387 178.489 176.117 -0.024 0.000 1.085 453 I CA -0.015 61.263 61.300 -0.037 0.000 1.422 453 I CB -0.057 37.885 38.000 -0.096 0.000 1.165 453 I HN -0.027 nan 8.210 nan 0.000 0.440 454 I N 0.754 121.297 120.570 -0.045 0.000 2.286 454 I HA -0.217 3.764 4.170 -0.317 0.000 0.248 454 I C 2.348 178.455 176.117 -0.017 0.000 1.115 454 I CA 1.617 62.898 61.300 -0.032 0.000 1.392 454 I CB -1.216 36.763 38.000 -0.034 0.000 1.065 454 I HN 0.147 nan 8.210 nan 0.000 0.418 455 S N 0.618 116.311 115.700 -0.012 0.000 2.562 455 S HA 0.215 4.495 4.470 -0.317 0.000 0.221 455 S C 1.141 175.741 174.600 -0.000 0.000 0.975 455 S CA 0.093 58.290 58.200 -0.006 0.000 0.918 455 S CB -0.229 62.966 63.200 -0.007 0.000 0.772 455 S HN 0.443 nan 8.310 nan 0.000 0.531 456 A N 1.220 124.044 122.820 0.007 0.000 2.425 456 A HA 0.682 4.813 4.320 -0.317 0.000 0.242 456 A C 1.536 179.124 177.584 0.007 0.000 1.077 456 A CA 0.213 52.258 52.037 0.014 0.000 0.781 456 A CB -0.043 18.976 19.000 0.031 0.000 1.020 456 A HN 0.315 nan 8.150 nan 0.000 0.494 457 A N 0.929 123.752 122.820 0.006 0.000 1.841 457 A HA -0.065 4.065 4.320 -0.317 0.000 0.216 457 A C 1.094 178.680 177.584 0.003 0.000 1.199 457 A CA 1.938 53.976 52.037 0.003 0.000 0.621 457 A CB -0.443 18.558 19.000 0.002 0.000 0.835 457 A HN 0.798 nan 8.150 nan 0.000 0.445 458 D N -1.324 119.079 120.400 0.006 0.000 2.456 458 D HA 0.406 4.857 4.640 -0.317 0.000 0.219 458 D C 0.913 177.219 176.300 0.010 0.000 1.126 458 D CA -0.315 53.688 54.000 0.005 0.000 0.890 458 D CB 0.726 41.529 40.800 0.006 0.000 1.025 458 D HN 0.052 nan 8.370 nan 0.000 0.511 459 R N 2.202 122.703 120.500 0.003 0.000 2.115 459 R HA -0.023 4.127 4.340 -0.317 0.000 0.230 459 R C 1.743 178.045 176.300 0.004 0.000 1.111 459 R CA 0.498 56.599 56.100 0.002 0.000 0.976 459 R CB -0.351 29.939 30.300 -0.016 0.000 0.870 459 R HN 0.394 nan 8.270 nan 0.000 0.445 460 L N 1.083 122.303 121.223 -0.004 0.000 2.027 460 L HA -0.105 4.045 4.340 -0.317 0.000 0.206 460 L C 2.033 178.908 176.870 0.010 0.000 1.074 460 L CA 1.899 56.735 54.840 -0.008 0.000 0.745 460 L CB -0.734 41.316 42.059 -0.015 0.000 0.898 460 L HN 0.266 nan 8.230 nan 0.000 0.433 461 E N -0.504 119.704 120.200 0.013 0.000 2.049 461 E HA -0.299 3.861 4.350 -0.317 0.000 0.198 461 E C 2.055 178.679 176.600 0.040 0.000 1.007 461 E CA 1.516 57.927 56.400 0.018 0.000 0.809 461 E CB -0.200 29.507 29.700 0.012 0.000 0.749 461 E HN 0.603 nan 8.360 nan 0.000 0.450 462 A N 1.212 124.069 122.820 0.062 0.000 1.883 462 A HA -0.175 3.955 4.320 -0.317 0.000 0.217 462 A C 2.416 180.133 177.584 0.222 0.000 1.186 462 A CA 2.247 54.366 52.037 0.137 0.000 0.624 462 A CB -0.891 18.194 19.000 0.141 0.000 0.822 462 A HN 0.446 nan 8.150 nan 0.000 0.444 463 A N -0.726 122.170 122.820 0.127 0.000 1.902 463 A HA -0.159 3.971 4.320 -0.317 0.000 0.217 463 A C 1.972 179.628 177.584 0.120 0.000 1.181 463 A CA 1.716 53.819 52.037 0.110 0.000 0.623 463 A CB -0.455 18.554 19.000 0.016 0.000 0.818 463 A HN 0.466 nan 8.150 nan 0.000 0.443 464 E N -0.337 119.904 120.200 0.069 0.000 2.110 464 E HA -0.167 3.993 4.350 -0.317 0.000 0.193 464 E C 2.087 178.721 176.600 0.056 0.000 0.988 464 E CA 1.244 57.673 56.400 0.049 0.000 0.804 464 E CB -0.377 29.336 29.700 0.021 0.000 0.745 464 E HN 0.727 nan 8.360 nan 0.000 0.458 465 M N -0.691 118.934 119.600 0.042 0.000 2.117 465 M HA -0.173 4.118 4.480 -0.317 0.000 0.262 465 M C 2.103 178.369 176.300 -0.056 0.000 1.065 465 M CA 1.398 56.677 55.300 -0.035 0.000 1.114 465 M CB -0.444 32.088 32.600 -0.112 0.000 1.361 465 M HN 0.097 nan 8.290 nan 0.000 0.408 466 Y N -0.140 120.183 120.300 0.038 0.000 2.200 466 Y HA -0.145 4.216 4.550 -0.315 0.000 0.290 466 Y C 2.665 178.613 175.900 0.081 0.000 1.137 466 Y CA 1.506 59.639 58.100 0.054 0.000 1.163 466 Y CB -0.437 38.048 38.460 0.042 0.000 0.988 466 Y HN 0.158 nan 8.280 nan 0.000 0.518 467 R N 0.848 121.476 120.500 0.213 0.000 2.083 467 R HA -0.196 3.954 4.340 -0.317 0.000 0.237 467 R C 2.027 178.448 176.300 0.203 0.000 1.137 467 R CA 1.906 58.110 56.100 0.173 0.000 0.951 467 R CB -0.139 30.215 30.300 0.090 0.000 0.851 467 R HN 0.268 nan 8.270 nan 0.000 0.434 468 K N -0.223 120.265 120.400 0.147 0.000 2.057 468 K HA -0.106 4.024 4.320 -0.317 0.000 0.207 468 K C 2.109 178.819 176.600 0.184 0.000 1.049 468 K CA 1.361 57.746 56.287 0.163 0.000 0.931 468 K CB -0.132 32.423 32.500 0.091 0.000 0.714 468 K HN 0.233 nan 8.250 nan 0.000 0.440 469 A N 1.568 124.463 122.820 0.126 0.000 1.858 469 A HA -0.104 4.026 4.320 -0.317 0.000 0.216 469 A C 2.392 180.075 177.584 0.164 0.000 1.190 469 A CA 1.868 53.966 52.037 0.101 0.000 0.617 469 A CB -0.732 18.281 19.000 0.022 0.000 0.827 469 A HN 0.327 nan 8.150 nan 0.000 0.443 470 A N -1.731 121.221 122.820 0.221 0.000 1.930 470 A HA -0.146 3.984 4.320 -0.317 0.000 0.217 470 A C 2.115 179.891 177.584 0.320 0.000 1.175 470 A CA 1.229 53.416 52.037 0.251 0.000 0.627 470 A CB -0.812 18.346 19.000 0.264 0.000 0.815 470 A HN 0.836 nan 8.150 nan 0.000 0.443 471 W N 0.715 122.126 121.300 0.184 0.000 2.381 471 W HA -0.125 4.344 4.660 -0.318 0.000 0.301 471 W C 1.791 178.454 176.519 0.239 0.000 1.205 471 W CA 1.807 59.300 57.345 0.248 0.000 1.285 471 W CB -0.031 29.546 29.460 0.194 0.000 1.133 471 W HN 0.341 nan 8.180 nan 0.000 0.521 472 E N 0.557 120.895 120.200 0.230 0.000 2.077 472 E HA -0.167 3.993 4.350 -0.317 0.000 0.193 472 E C 2.280 178.872 176.600 -0.014 0.000 0.989 472 E CA 1.593 58.039 56.400 0.077 0.000 0.800 472 E CB -0.901 28.858 29.700 0.098 0.000 0.746 472 E HN 0.275 nan 8.360 nan 0.000 0.452 473 A N 0.492 123.336 122.820 0.041 0.000 1.883 473 A HA -0.243 3.887 4.320 -0.317 0.000 0.217 473 A C 2.226 179.787 177.584 -0.038 0.000 1.186 473 A CA 1.821 53.868 52.037 0.018 0.000 0.624 473 A CB -0.970 18.073 19.000 0.073 0.000 0.822 473 A HN 0.427 nan 8.150 nan 0.000 0.444 474 Y N 0.637 120.831 120.300 -0.176 0.000 2.089 474 Y HA -0.181 4.180 4.550 -0.316 0.000 0.282 474 Y C 1.932 177.579 175.900 -0.422 0.000 1.139 474 Y CA 1.928 59.830 58.100 -0.330 0.000 1.123 474 Y CB -0.575 37.611 38.460 -0.457 0.000 0.980 474 Y HN 0.192 nan 8.280 nan 0.000 0.493 475 L N -0.428 120.299 121.223 -0.826 0.000 2.079 475 L HA -0.257 3.893 4.340 -0.317 0.000 0.210 475 L C 2.543 179.135 176.870 -0.462 0.000 1.081 475 L CA 1.640 56.021 54.840 -0.765 0.000 0.752 475 L CB -0.825 40.978 42.059 -0.427 0.000 0.896 475 L HN 0.210 nan 8.230 nan 0.000 0.433 476 S N -0.173 115.347 115.700 -0.299 0.000 2.419 476 S HA -0.154 4.126 4.470 -0.317 0.000 0.233 476 S C 1.847 176.330 174.600 -0.194 0.000 1.016 476 S CA 1.344 59.430 58.200 -0.189 0.000 0.974 476 S CB -0.183 62.950 63.200 -0.112 0.000 0.786 476 S HN 0.529 nan 8.310 nan 0.000 0.492 477 R N 0.011 120.366 120.500 -0.242 0.000 2.300 477 R HA 0.234 4.384 4.340 -0.317 0.000 0.199 477 R C 1.424 177.588 176.300 -0.226 0.000 0.920 477 R CA 0.128 56.113 56.100 -0.192 0.000 1.046 477 R CB -0.276 29.940 30.300 -0.141 0.000 0.984 477 R HN 0.164 nan 8.270 nan 0.000 0.493 478 L N 1.145 122.166 121.223 -0.337 0.000 1.971 478 L HA 0.177 4.327 4.340 -0.317 0.000 0.208 478 L C 1.268 178.022 176.870 -0.193 0.000 1.083 478 L CA 2.493 57.145 54.840 -0.314 0.000 0.753 478 L CB -0.996 40.789 42.059 -0.456 0.000 0.893 478 L HN 0.589 nan 8.230 nan 0.000 0.436 479 G N 0.000 108.693 108.800 -0.178 0.000 5.446 479 G HA2 0.000 3.770 3.960 -0.317 0.000 0.244 479 G HA3 0.000 3.770 3.960 -0.317 0.000 0.244 479 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925