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 2ofv_1_B DATA FIRST_RESID 232 DATA SEQUENCE PWWEDEWEVP RETLKLVERL GAGQFGEVWM GYYNGHTKVA VKSLKQGXXX DATA SEQUENCE XXAFLAEANL MKQLQHQRLV RLYAVVTQEP IYIITEYMEN GSLVDFLKTP DATA SEQUENCE SGIKLTINKL LDMAAQIAEG MAFIEERNYI HRDLRAANIL VSDTLSCKIA DATA SEQUENCE DFGLARLIED XXXXXXXXXX XPIKWTAPEA INYGTFTIKS DVWSFGILLT DATA SEQUENCE EIVTHGRIPY PXXXXXXXIQ NLEXGYRMVR PDNCPEELYQ LMRLCWKERP DATA SEQUENCE EDRPTFDYLR SVLEDFFT 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 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P C 0.000 176.983 177.300 -0.528 0.000 1.155 232 P CA 0.000 62.781 63.100 -0.532 0.000 0.800 232 P CB 0.000 31.012 31.700 -1.146 0.000 0.726 233 W N 1.313 122.456 121.300 -0.262 0.000 2.374 233 W HA -0.081 4.579 4.660 -0.000 0.000 0.288 233 W C 0.782 177.236 176.519 -0.108 0.000 1.218 233 W CA 1.463 58.737 57.345 -0.117 0.000 1.245 233 W CB -0.945 28.533 29.460 0.029 0.000 1.126 233 W HN 0.650 nan 8.180 nan 0.000 0.545 234 W N 2.248 122.951 121.300 -0.995 0.000 3.139 234 W HA 0.284 4.944 4.660 -0.000 0.000 0.260 234 W C 0.160 176.419 176.519 -0.432 0.000 1.312 234 W CA -0.022 56.775 57.345 -0.913 0.000 1.606 234 W CB -1.346 27.220 29.460 -1.490 0.000 1.118 234 W HN -0.038 nan 8.180 nan 0.000 0.675 235 E N 2.945 122.607 120.200 -0.897 0.000 2.384 235 E HA -0.035 4.315 4.350 -0.000 0.000 0.266 235 E C -0.348 176.079 176.600 -0.288 0.000 1.012 235 E CA -0.263 55.767 56.400 -0.615 0.000 0.901 235 E CB 0.578 29.845 29.700 -0.721 0.000 0.967 235 E HN -0.200 nan 8.360 nan 0.000 0.435 236 D N 3.359 123.639 120.400 -0.201 0.000 2.472 236 D HA -0.026 4.614 4.640 -0.000 0.000 0.237 236 D C -0.323 175.901 176.300 -0.126 0.000 1.141 236 D CA 0.452 54.374 54.000 -0.129 0.000 0.875 236 D CB 0.765 41.484 40.800 -0.134 0.000 1.192 236 D HN 0.429 nan 8.370 nan 0.000 0.450 237 E N 1.603 121.794 120.200 -0.015 0.000 2.283 237 E HA 0.293 4.643 4.350 -0.000 0.000 0.278 237 E C -0.116 176.611 176.600 0.211 0.000 1.027 237 E CA -0.585 55.859 56.400 0.074 0.000 0.843 237 E CB 0.555 30.291 29.700 0.061 0.000 1.062 237 E HN 0.568 nan 8.360 nan 0.000 0.401 238 W N 4.006 125.283 121.300 -0.038 0.000 1.262 238 W HA 0.308 4.968 4.660 -0.000 0.000 0.190 238 W C -0.937 175.566 176.519 -0.027 0.000 0.745 238 W CA -0.362 56.964 57.345 -0.032 0.000 0.841 238 W CB -0.844 28.602 29.460 -0.022 0.000 0.861 238 W HN 0.369 nan 8.180 nan 0.000 0.455 239 E N 1.966 122.219 120.200 0.088 0.000 2.227 239 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 239 E C -0.164 176.414 176.600 -0.037 0.000 0.990 239 E CA -1.012 55.331 56.400 -0.095 0.000 0.856 239 E CB 2.798 32.483 29.700 -0.024 0.000 1.159 239 E HN -0.022 nan 8.360 nan 0.000 0.401 240 V N -1.742 118.142 119.914 -0.049 0.000 3.049 240 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 240 V C -2.834 173.280 176.094 0.033 0.000 1.148 240 V CA -2.873 59.439 62.300 0.020 0.000 0.990 240 V CB 1.389 33.232 31.823 0.032 0.000 1.039 240 V HN 0.458 nan 8.190 nan 0.000 0.430 241 P HA 0.315 nan 4.420 nan 0.000 0.268 241 P C 0.579 177.904 177.300 0.041 0.000 1.205 241 P CA -0.165 62.952 63.100 0.030 0.000 0.771 241 P CB 0.647 32.368 31.700 0.035 0.000 0.858 242 R N 2.191 122.682 120.500 -0.014 0.000 2.105 242 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 242 R C 1.093 177.420 176.300 0.046 0.000 1.135 242 R CA 1.655 57.749 56.100 -0.010 0.000 0.967 242 R CB -0.129 30.083 30.300 -0.146 0.000 0.861 242 R HN 0.457 nan 8.270 nan 0.000 0.442 243 E N -0.548 119.661 120.200 0.015 0.000 2.331 243 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 243 E C 1.632 178.240 176.600 0.013 0.000 1.008 243 E CA 1.722 58.127 56.400 0.009 0.000 0.843 243 E CB -0.241 29.455 29.700 -0.006 0.000 0.761 243 E HN 0.531 nan 8.360 nan 0.000 0.507 244 T N -2.054 112.526 114.554 0.044 0.000 3.113 244 T HA 0.120 4.470 4.350 -0.000 0.000 0.256 244 T C 0.556 175.276 174.700 0.033 0.000 1.131 244 T CA 0.006 62.103 62.100 -0.006 0.000 1.074 244 T CB -0.084 68.822 68.868 0.063 0.000 0.944 244 T HN -0.034 nan 8.240 nan 0.000 0.516 245 L N 1.434 122.719 121.223 0.105 0.000 2.296 245 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 245 L C -0.101 176.799 176.870 0.050 0.000 1.023 245 L CA -0.932 53.974 54.840 0.111 0.000 0.812 245 L CB 1.865 44.017 42.059 0.156 0.000 1.223 245 L HN 0.020 nan 8.230 nan 0.000 0.421 246 K N 3.953 124.381 120.400 0.046 0.000 2.367 246 K HA 0.437 4.757 4.320 -0.000 0.000 0.263 246 K C -1.325 175.282 176.600 0.011 0.000 1.000 246 K CA -0.792 55.514 56.287 0.032 0.000 0.891 246 K CB 0.976 33.522 32.500 0.077 0.000 1.117 246 K HN 0.361 nan 8.250 nan 0.000 0.443 247 L N 5.294 126.463 121.223 -0.089 0.000 2.278 247 L HA 0.137 4.477 4.340 -0.000 0.000 0.287 247 L C 0.767 177.685 176.870 0.080 0.000 1.072 247 L CA 0.181 54.950 54.840 -0.118 0.000 0.819 247 L CB 1.379 43.088 42.059 -0.584 0.000 1.176 247 L HN 0.546 nan 8.230 nan 0.000 0.435 248 V N 1.368 121.428 119.914 0.243 0.000 2.788 248 V HA 0.184 4.304 4.120 -0.000 0.000 0.241 248 V C 0.598 176.893 176.094 0.336 0.000 1.083 248 V CA 0.266 62.728 62.300 0.269 0.000 1.103 248 V CB 0.151 32.097 31.823 0.204 0.000 0.800 248 V HN 0.766 nan 8.190 nan 0.000 0.476 249 E N 0.840 121.204 120.200 0.273 0.000 2.241 249 E HA 0.369 4.719 4.350 -0.000 0.000 0.263 249 E C -0.467 175.946 176.600 -0.311 0.000 0.882 249 E CA -0.685 55.721 56.400 0.010 0.000 0.769 249 E CB 1.739 31.424 29.700 -0.025 0.000 1.185 249 E HN 0.265 nan 8.360 nan 0.000 0.415 250 R N 4.600 124.511 120.500 -0.980 0.000 2.442 250 R HA 0.153 4.493 4.340 -0.000 0.000 0.291 250 R C 0.388 176.325 176.300 -0.605 0.000 1.069 250 R CA 0.135 55.357 56.100 -1.464 0.000 1.022 250 R CB 0.487 29.794 30.300 -1.655 0.000 0.976 250 R HN 0.650 nan 8.270 nan 0.000 0.443 251 L N 2.980 123.949 121.223 -0.423 0.000 2.609 251 L HA 0.413 4.753 4.340 -0.000 0.000 0.230 251 L C 0.961 177.769 176.870 -0.104 0.000 1.087 251 L CA 0.203 54.937 54.840 -0.178 0.000 0.874 251 L CB 0.696 42.699 42.059 -0.094 0.000 1.114 251 L HN 0.880 nan 8.230 nan 0.000 0.488 252 G N -0.277 108.438 108.800 -0.141 0.000 2.451 252 G HA2 0.675 4.635 3.960 -0.000 0.000 0.292 252 G HA3 0.675 4.635 3.960 -0.000 0.000 0.292 252 G C -2.194 172.687 174.900 -0.032 0.000 1.427 252 G CA 0.112 45.192 45.100 -0.035 0.000 0.792 252 G HN 0.036 nan 8.290 nan 0.000 0.498 253 A N -1.174 121.656 122.820 0.016 0.000 2.566 253 A HA 1.014 5.334 4.320 -0.000 0.000 0.297 253 A C -0.044 177.575 177.584 0.057 0.000 1.059 253 A CA 0.362 52.425 52.037 0.043 0.000 0.691 253 A CB 1.583 20.597 19.000 0.023 0.000 1.282 253 A HN 2.324 nan 8.150 nan 0.000 0.401 254 G N -0.814 108.035 108.800 0.082 0.000 2.921 254 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 254 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 254 G C 0.376 175.322 174.900 0.076 0.000 1.370 254 G CA 0.391 45.543 45.100 0.087 0.000 0.847 254 G HN 0.856 nan 8.290 nan 0.000 0.532 255 Q N -1.253 118.592 119.800 0.076 0.000 2.124 255 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 255 Q C 1.284 177.166 176.000 -0.196 0.000 0.977 255 Q CA 1.703 57.473 55.803 -0.055 0.000 0.850 255 Q CB -0.180 28.526 28.738 -0.054 0.000 0.901 255 Q HN 0.445 nan 8.270 nan 0.000 0.429 256 F N -0.558 119.412 119.950 0.033 0.000 2.765 256 F HA 0.317 4.844 4.527 -0.000 0.000 0.302 256 F C 1.070 176.904 175.800 0.056 0.000 1.111 256 F CA 0.648 58.671 58.000 0.039 0.000 1.359 256 F CB 1.015 40.033 39.000 0.031 0.000 1.097 256 F HN 0.240 nan 8.300 nan 0.000 0.577 257 G N -0.381 108.514 108.800 0.159 0.000 2.332 257 G HA2 0.186 4.146 3.960 -0.000 0.000 0.265 257 G HA3 0.186 4.146 3.960 -0.000 0.000 0.265 257 G C -1.377 173.621 174.900 0.165 0.000 1.329 257 G CA -0.990 44.205 45.100 0.157 0.000 0.949 257 G HN 0.038 nan 8.290 nan 0.000 0.476 258 E N -1.715 118.607 120.200 0.203 0.000 2.416 258 E HA 0.637 4.987 4.350 -0.000 0.000 0.273 258 E C -1.345 175.392 176.600 0.228 0.000 0.935 258 E CA -0.933 55.597 56.400 0.217 0.000 0.784 258 E CB 3.092 33.013 29.700 0.367 0.000 1.301 258 E HN 0.406 nan 8.360 nan 0.000 0.454 259 V N 1.385 121.372 119.914 0.122 0.000 2.487 259 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 259 V C -1.327 174.757 176.094 -0.016 0.000 1.028 259 V CA -0.719 61.630 62.300 0.082 0.000 0.860 259 V CB 0.787 32.617 31.823 0.011 0.000 0.991 259 V HN 0.585 nan 8.190 nan 0.000 0.427 260 W N 3.838 125.076 121.300 -0.105 0.000 2.882 260 W HA 0.707 5.367 4.660 -0.000 0.000 0.345 260 W C -0.165 176.280 176.519 -0.122 0.000 1.125 260 W CA -0.804 56.478 57.345 -0.105 0.000 1.167 260 W CB 1.814 31.194 29.460 -0.135 0.000 1.431 260 W HN 0.322 nan 8.180 nan 0.000 0.543 261 M N 2.622 122.286 119.600 0.106 0.000 2.238 261 M HA 0.720 5.200 4.480 -0.000 0.000 0.350 261 M C -0.353 175.874 176.300 -0.121 0.000 1.138 261 M CA 0.231 55.472 55.300 -0.099 0.000 1.040 261 M CB 0.629 33.083 32.600 -0.244 0.000 1.639 261 M HN 0.658 nan 8.290 nan 0.000 0.451 262 G N 3.604 112.224 108.800 -0.299 0.000 2.749 262 G HA2 0.658 4.618 3.960 -0.000 0.000 0.300 262 G HA3 0.658 4.618 3.960 -0.000 0.000 0.300 262 G C -2.421 172.140 174.900 -0.564 0.000 1.352 262 G CA -0.398 44.537 45.100 -0.274 0.000 0.789 262 G HN 0.617 nan 8.290 nan 0.000 0.509 263 Y N -0.961 119.330 120.300 -0.014 0.000 2.442 263 Y HA 0.522 5.072 4.550 -0.000 0.000 0.344 263 Y C -1.071 174.849 175.900 0.033 0.000 0.976 263 Y CA -0.755 57.345 58.100 0.000 0.000 1.040 263 Y CB 2.488 40.932 38.460 -0.026 0.000 1.228 263 Y HN 0.619 nan 8.280 nan 0.000 0.451 264 Y N 3.312 123.654 120.300 0.070 0.000 2.335 264 Y HA 0.302 4.852 4.550 -0.000 0.000 0.339 264 Y C 0.413 176.292 175.900 -0.036 0.000 0.987 264 Y CA -1.124 56.982 58.100 0.011 0.000 1.140 264 Y CB 0.570 39.026 38.460 -0.007 0.000 1.173 264 Y HN 0.861 nan 8.280 nan 0.000 0.486 265 N N 4.560 122.819 118.700 -0.735 0.000 2.727 265 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 265 N C 0.941 176.273 175.510 -0.297 0.000 1.048 265 N CA 0.694 53.371 53.050 -0.622 0.000 0.714 265 N CB -0.943 36.974 38.487 -0.952 0.000 0.959 265 N HN 1.255 nan 8.380 nan 0.000 0.544 266 G N 0.396 109.110 108.800 -0.143 0.000 2.708 266 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.229 266 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.229 266 G C 0.345 175.229 174.900 -0.027 0.000 1.236 266 G CA 0.787 45.855 45.100 -0.053 0.000 0.749 266 G HN 0.819 nan 8.290 nan 0.000 0.515 267 H N -0.072 118.993 119.070 -0.009 0.000 2.674 267 H HA 0.433 4.989 4.556 -0.000 0.000 0.274 267 H C -0.225 175.216 175.328 0.189 0.000 1.121 267 H CA 0.737 56.803 56.048 0.029 0.000 1.132 267 H CB 0.081 29.838 29.762 -0.009 0.000 1.606 267 H HN 0.265 nan 8.280 nan 0.000 0.558 268 T N 2.191 116.763 114.554 0.030 0.000 2.770 268 T HA 0.171 4.521 4.350 -0.000 0.000 0.297 268 T C -0.022 174.819 174.700 0.234 0.000 0.997 268 T CA -0.559 61.627 62.100 0.144 0.000 0.949 268 T CB 2.038 70.983 68.868 0.129 0.000 0.941 268 T HN 0.260 nan 8.240 nan 0.000 0.457 269 K N 3.498 124.004 120.400 0.176 0.000 2.322 269 K HA 0.486 4.806 4.320 -0.000 0.000 0.283 269 K C -0.129 176.411 176.600 -0.100 0.000 1.042 269 K CA -0.393 55.764 56.287 -0.217 0.000 0.958 269 K CB 0.354 32.743 32.500 -0.185 0.000 0.984 269 K HN 0.497 nan 8.250 nan 0.000 0.473 270 V N -0.453 119.328 119.914 -0.222 0.000 3.202 270 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 270 V C -1.366 174.682 176.094 -0.078 0.000 1.283 270 V CA -1.144 61.116 62.300 -0.066 0.000 1.065 270 V CB 1.567 33.390 31.823 0.001 0.000 1.079 270 V HN 0.802 nan 8.190 nan 0.000 0.448 271 A N 0.920 123.716 122.820 -0.040 0.000 2.330 271 A HA 0.920 5.240 4.320 -0.000 0.000 0.327 271 A C -0.774 176.747 177.584 -0.105 0.000 1.155 271 A CA -0.696 51.327 52.037 -0.023 0.000 0.803 271 A CB 1.574 20.530 19.000 -0.072 0.000 1.208 271 A HN 1.564 nan 8.150 nan 0.000 0.477 272 V N 2.312 122.171 119.914 -0.093 0.000 2.531 272 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 272 V C -0.103 175.928 176.094 -0.105 0.000 1.034 272 V CA -0.724 61.474 62.300 -0.170 0.000 0.865 272 V CB 1.737 33.354 31.823 -0.344 0.000 0.995 272 V HN 0.910 nan 8.190 nan 0.000 0.424 273 K N 2.939 123.281 120.400 -0.097 0.000 2.265 273 K HA 0.596 4.916 4.320 -0.000 0.000 0.267 273 K C -0.172 176.449 176.600 0.034 0.000 0.994 273 K CA -0.238 56.052 56.287 0.005 0.000 0.860 273 K CB 1.333 33.847 32.500 0.024 0.000 1.099 273 K HN 0.852 nan 8.250 nan 0.000 0.448 274 S N 4.950 120.714 115.700 0.107 0.000 2.474 274 S HA 0.435 4.905 4.470 -0.000 0.000 0.321 274 S C -0.318 174.401 174.600 0.198 0.000 1.080 274 S CA -0.991 57.345 58.200 0.227 0.000 1.106 274 S CB 0.538 63.873 63.200 0.225 0.000 0.984 274 S HN 0.481 nan 8.310 nan 0.000 0.464 275 L N 2.374 123.705 121.223 0.180 0.000 2.282 275 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 275 L C 0.801 177.740 176.870 0.116 0.000 1.033 275 L CA -0.902 54.031 54.840 0.155 0.000 0.807 275 L CB 0.790 42.939 42.059 0.149 0.000 1.209 275 L HN 0.824 nan 8.230 nan 0.000 0.423 276 K N 1.955 122.412 120.400 0.095 0.000 2.430 276 K HA 0.383 4.703 4.320 -0.000 0.000 0.280 276 K C 0.333 176.949 176.600 0.026 0.000 1.063 276 K CA 0.313 56.627 56.287 0.046 0.000 1.071 276 K CB -0.367 32.138 32.500 0.007 0.000 0.899 276 K HN 0.705 nan 8.250 nan 0.000 0.473 277 Q N 1.184 120.993 119.800 0.016 0.000 2.276 277 Q HA 0.526 4.866 4.340 -0.000 0.000 0.267 277 Q C 0.920 176.919 176.000 -0.003 0.000 1.135 277 Q CA 0.229 56.035 55.803 0.005 0.000 0.910 277 Q CB -0.445 28.288 28.738 -0.007 0.000 1.271 277 Q HN 2.458 nan 8.270 nan 0.000 0.417 285 F N 0.703 120.686 119.950 0.055 0.000 2.335 285 F HA 0.404 4.931 4.527 -0.000 0.000 0.296 285 F C 2.062 177.890 175.800 0.047 0.000 1.091 285 F CA 1.530 59.562 58.000 0.052 0.000 1.399 285 F CB -0.794 38.246 39.000 0.068 0.000 1.067 285 F HN 0.183 nan 8.300 nan 0.000 0.520 286 L N 0.167 121.426 121.223 0.060 0.000 2.362 286 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 286 L C 2.989 179.941 176.870 0.137 0.000 1.134 286 L CA 0.867 55.764 54.840 0.095 0.000 0.807 286 L CB -0.642 41.499 42.059 0.136 0.000 0.927 286 L HN 0.450 nan 8.230 nan 0.000 0.447 287 A N -0.225 122.648 122.820 0.088 0.000 2.019 287 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 287 A C 2.244 179.863 177.584 0.058 0.000 1.164 287 A CA 1.640 53.720 52.037 0.071 0.000 0.644 287 A CB -0.328 18.697 19.000 0.041 0.000 0.805 287 A HN 0.493 nan 8.150 nan 0.000 0.449 288 E N 0.002 120.227 120.200 0.043 0.000 2.072 288 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 288 E C 2.140 178.766 176.600 0.044 0.000 0.985 288 E CA 0.978 57.388 56.400 0.017 0.000 0.801 288 E CB -0.255 29.448 29.700 0.004 0.000 0.750 288 E HN 0.535 nan 8.360 nan 0.000 0.452 289 A N 1.435 124.312 122.820 0.094 0.000 1.902 289 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 289 A C 1.940 179.703 177.584 0.298 0.000 1.181 289 A CA 1.674 53.818 52.037 0.179 0.000 0.623 289 A CB -0.646 18.420 19.000 0.110 0.000 0.818 289 A HN 0.290 nan 8.150 nan 0.000 0.443 290 N N -0.211 118.647 118.700 0.264 0.000 2.120 290 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 290 N C 1.632 177.169 175.510 0.044 0.000 1.024 290 N CA 1.487 54.612 53.050 0.124 0.000 0.852 290 N CB -0.579 37.942 38.487 0.056 0.000 1.003 290 N HN 0.427 nan 8.380 nan 0.000 0.424 291 L N 1.240 122.469 121.223 0.010 0.000 2.012 291 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 291 L C 2.252 179.068 176.870 -0.090 0.000 1.073 291 L CA 1.450 56.239 54.840 -0.085 0.000 0.748 291 L CB -0.469 41.500 42.059 -0.150 0.000 0.891 291 L HN 0.089 nan 8.230 nan 0.000 0.431 292 M N -0.900 118.678 119.600 -0.036 0.000 2.108 292 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 292 M C 2.272 178.598 176.300 0.042 0.000 1.066 292 M CA 1.990 57.285 55.300 -0.009 0.000 1.107 292 M CB -0.416 32.196 32.600 0.020 0.000 1.356 292 M HN 0.120 nan 8.290 nan 0.000 0.406 293 K N 0.857 121.305 120.400 0.079 0.000 2.057 293 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 293 K C 1.767 178.403 176.600 0.059 0.000 1.049 293 K CA 1.762 58.098 56.287 0.082 0.000 0.931 293 K CB -0.293 32.255 32.500 0.080 0.000 0.714 293 K HN 0.402 nan 8.250 nan 0.000 0.440 294 Q N -0.375 119.444 119.800 0.032 0.000 2.224 294 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 294 Q C 1.378 177.433 176.000 0.091 0.000 0.970 294 Q CA 1.087 56.910 55.803 0.033 0.000 0.865 294 Q CB 0.047 28.776 28.738 -0.014 0.000 0.922 294 Q HN 0.292 nan 8.270 nan 0.000 0.445 295 L N 0.647 121.921 121.223 0.085 0.000 2.653 295 L HA 0.106 4.446 4.340 -0.000 0.000 0.231 295 L C 0.610 177.682 176.870 0.337 0.000 1.153 295 L CA -0.334 54.645 54.840 0.232 0.000 0.933 295 L CB 0.039 42.113 42.059 0.024 0.000 1.175 295 L HN 0.220 nan 8.230 nan 0.000 0.473 296 Q N 1.740 121.656 119.800 0.194 0.000 2.436 296 Q HA -0.121 4.219 4.340 -0.000 0.000 0.326 296 Q C -0.646 175.386 176.000 0.052 0.000 1.079 296 Q CA 1.013 56.882 55.803 0.110 0.000 1.049 296 Q CB 0.228 29.006 28.738 0.068 0.000 1.047 296 Q HN 0.200 nan 8.270 nan 0.000 0.386 297 H N 1.977 120.969 119.070 -0.129 0.000 3.060 297 H HA 0.113 4.669 4.556 -0.000 0.000 0.330 297 H C 0.034 175.264 175.328 -0.164 0.000 1.305 297 H CA 0.673 56.547 56.048 -0.290 0.000 1.209 297 H CB 0.828 30.275 29.762 -0.526 0.000 1.913 297 H HN 0.680 nan 8.280 nan 0.000 0.534 298 Q N 2.504 122.140 119.800 -0.274 0.000 2.248 298 Q HA -0.102 4.238 4.340 -0.000 0.000 0.208 298 Q C 1.254 177.329 176.000 0.125 0.000 0.984 298 Q CA 1.692 57.454 55.803 -0.068 0.000 0.875 298 Q CB -0.295 28.337 28.738 -0.176 0.000 0.910 298 Q HN 0.516 nan 8.270 nan 0.000 0.433 299 R N -1.119 119.623 120.500 0.402 0.000 2.388 299 R HA 0.390 4.730 4.340 -0.000 0.000 0.247 299 R C -0.692 175.637 176.300 0.047 0.000 0.931 299 R CA -0.134 56.048 56.100 0.135 0.000 1.082 299 R CB -0.225 30.087 30.300 0.021 0.000 1.135 299 R HN 0.386 nan 8.270 nan 0.000 0.525 300 L N -0.429 120.839 121.223 0.075 0.000 2.381 300 L HA 0.326 4.666 4.340 -0.000 0.000 0.268 300 L C -0.182 176.703 176.870 0.024 0.000 0.997 300 L CA -0.871 53.997 54.840 0.046 0.000 0.818 300 L CB 2.194 44.295 42.059 0.070 0.000 1.310 300 L HN -0.259 nan 8.230 nan 0.000 0.416 301 V N 4.334 124.248 119.914 0.001 0.000 2.644 301 V HA 0.020 4.140 4.120 -0.000 0.000 0.305 301 V C 0.593 176.660 176.094 -0.046 0.000 1.053 301 V CA 0.072 62.343 62.300 -0.048 0.000 1.186 301 V CB 0.391 32.169 31.823 -0.075 0.000 0.895 301 V HN 0.818 nan 8.190 nan 0.000 0.490 302 R N 5.819 126.278 120.500 -0.070 0.000 2.248 302 R HA 0.343 4.683 4.340 -0.000 0.000 0.328 302 R C -0.512 175.744 176.300 -0.073 0.000 1.067 302 R CA -0.751 55.334 56.100 -0.025 0.000 0.924 302 R CB 0.733 31.062 30.300 0.048 0.000 1.013 302 R HN 0.740 nan 8.270 nan 0.000 0.454 303 L N 5.594 126.832 121.223 0.026 0.000 2.416 303 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 303 L C -0.463 176.547 176.870 0.234 0.000 1.161 303 L CA 0.436 55.307 54.840 0.051 0.000 0.845 303 L CB 0.617 42.736 42.059 0.099 0.000 1.119 303 L HN 0.665 nan 8.230 nan 0.000 0.464 304 Y N 3.950 124.231 120.300 -0.030 0.000 2.447 304 Y HA 0.673 5.223 4.550 -0.000 0.000 0.286 304 Y C 0.901 176.763 175.900 -0.063 0.000 1.153 304 Y CA 0.110 58.179 58.100 -0.053 0.000 1.241 304 Y CB -0.404 37.997 38.460 -0.098 0.000 1.284 304 Y HN 0.735 nan 8.280 nan 0.000 0.520 305 A N -0.684 122.172 122.820 0.060 0.000 2.493 305 A HA 0.677 4.997 4.320 -0.000 0.000 0.300 305 A C -1.464 175.961 177.584 -0.266 0.000 1.152 305 A CA 0.066 52.039 52.037 -0.106 0.000 0.643 305 A CB 0.815 19.740 19.000 -0.126 0.000 1.316 305 A HN 0.217 nan 8.150 nan 0.000 0.469 306 V N -3.067 116.574 119.914 -0.455 0.000 3.182 306 V HA 0.926 5.046 4.120 -0.000 0.000 0.308 306 V C -1.226 174.688 176.094 -0.299 0.000 1.240 306 V CA -0.805 61.227 62.300 -0.448 0.000 1.063 306 V CB 1.461 32.785 31.823 -0.833 0.000 1.076 306 V HN 1.164 nan 8.190 nan 0.000 0.446 307 V N 1.535 121.333 119.914 -0.192 0.000 2.444 307 V HA 0.453 4.572 4.120 -0.000 0.000 0.294 307 V C 1.206 177.189 176.094 -0.185 0.000 1.022 307 V CA 0.509 62.708 62.300 -0.168 0.000 0.850 307 V CB 1.679 33.376 31.823 -0.210 0.000 0.992 307 V HN 1.200 nan 8.190 nan 0.000 0.426 308 T N 0.522 114.987 114.554 -0.148 0.000 3.100 308 T HA 0.153 4.503 4.350 -0.000 0.000 0.253 308 T C 0.739 175.389 174.700 -0.082 0.000 1.118 308 T CA 0.827 62.870 62.100 -0.095 0.000 1.058 308 T CB -0.022 68.826 68.868 -0.032 0.000 0.953 308 T HN 0.839 nan 8.240 nan 0.000 0.515 309 Q N 1.088 120.818 119.800 -0.117 0.000 2.261 309 Q HA 0.462 4.802 4.340 -0.000 0.000 0.252 309 Q C -0.244 175.671 176.000 -0.142 0.000 0.915 309 Q CA -0.641 55.095 55.803 -0.111 0.000 0.915 309 Q CB 0.127 28.794 28.738 -0.117 0.000 1.204 309 Q HN 0.731 nan 8.270 nan 0.000 0.421 310 E N 2.356 122.498 120.200 -0.097 0.000 2.384 310 E HA 0.242 4.592 4.350 -0.000 0.000 0.266 310 E C -2.051 174.476 176.600 -0.121 0.000 1.012 310 E CA -1.429 54.918 56.400 -0.088 0.000 0.901 310 E CB 0.576 30.248 29.700 -0.046 0.000 0.967 310 E HN 0.576 nan 8.360 nan 0.000 0.435 311 P HA 0.057 nan 4.420 nan 0.000 0.271 311 P C -0.746 176.463 177.300 -0.151 0.000 1.220 311 P CA -0.277 62.769 63.100 -0.091 0.000 0.768 311 P CB 0.377 32.055 31.700 -0.036 0.000 0.848 312 I N 3.683 124.224 120.570 -0.048 0.000 2.556 312 I HA 0.049 4.219 4.170 -0.000 0.000 0.284 312 I C 0.322 176.505 176.117 0.109 0.000 1.114 312 I CA -0.191 61.087 61.300 -0.036 0.000 1.418 312 I CB -0.888 37.109 38.000 -0.003 0.000 1.394 312 I HN 0.308 nan 8.210 nan 0.000 0.552 313 Y N 6.017 126.265 120.300 -0.087 0.000 2.387 313 Y HA 0.531 5.081 4.550 -0.000 0.000 0.336 313 Y C 0.409 176.231 175.900 -0.130 0.000 1.067 313 Y CA -1.474 56.573 58.100 -0.089 0.000 1.114 313 Y CB 1.617 40.020 38.460 -0.094 0.000 1.208 313 Y HN 0.301 nan 8.280 nan 0.000 0.458 314 I N 5.210 125.802 120.570 0.038 0.000 2.439 314 I HA 0.320 4.490 4.170 -0.000 0.000 0.285 314 I C -1.051 175.017 176.117 -0.081 0.000 1.021 314 I CA -0.630 60.635 61.300 -0.059 0.000 1.091 314 I CB 1.270 39.241 38.000 -0.047 0.000 1.242 314 I HN 0.324 nan 8.210 nan 0.000 0.439 315 I N 5.966 126.480 120.570 -0.093 0.000 2.392 315 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 315 I C 0.543 176.574 176.117 -0.144 0.000 0.985 315 I CA 0.011 61.252 61.300 -0.098 0.000 1.221 315 I CB 1.893 39.864 38.000 -0.047 0.000 1.366 315 I HN 0.582 nan 8.210 nan 0.000 0.467 316 T N 0.868 115.258 114.554 -0.273 0.000 2.838 316 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 316 T C -0.508 173.665 174.700 -0.877 0.000 1.113 316 T CA -1.106 60.659 62.100 -0.558 0.000 1.008 316 T CB 1.232 69.881 68.868 -0.365 0.000 1.259 316 T HN 0.619 nan 8.240 nan 0.000 0.520 317 E N 0.106 119.560 120.200 -1.244 0.000 2.422 317 E HA 0.212 4.562 4.350 -0.000 0.000 0.260 317 E C -1.284 175.135 176.600 -0.303 0.000 1.108 317 E CA -0.779 55.147 56.400 -0.791 0.000 0.943 317 E CB 0.290 29.739 29.700 -0.418 0.000 0.961 317 E HN 0.608 nan 8.360 nan 0.000 0.443 318 Y N 1.930 122.099 120.300 -0.218 0.000 2.331 318 Y HA 0.243 4.793 4.550 -0.000 0.000 0.338 318 Y C -0.647 175.175 175.900 -0.130 0.000 0.992 318 Y CA -1.209 56.784 58.100 -0.179 0.000 1.121 318 Y CB 1.190 39.559 38.460 -0.152 0.000 1.184 318 Y HN 0.444 nan 8.280 nan 0.000 0.469 319 M N 5.636 124.776 119.600 -0.765 0.000 2.063 319 M HA 0.158 4.638 4.480 -0.000 0.000 0.348 319 M C 0.918 176.862 176.300 -0.594 0.000 1.180 319 M CA -0.240 54.758 55.300 -0.502 0.000 1.059 319 M CB 1.300 33.655 32.600 -0.409 0.000 1.544 319 M HN 0.756 nan 8.290 nan 0.000 0.447 320 E N 1.815 121.903 120.200 -0.185 0.000 2.160 320 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 320 E C 0.748 177.326 176.600 -0.037 0.000 0.991 320 E CA 1.173 57.586 56.400 0.023 0.000 0.810 320 E CB 0.191 29.944 29.700 0.089 0.000 0.742 320 E HN 0.586 nan 8.360 nan 0.000 0.466 321 N N 0.123 118.735 118.700 -0.146 0.000 2.322 321 N HA 0.036 4.776 4.740 -0.000 0.000 0.194 321 N C 1.010 176.468 175.510 -0.087 0.000 1.126 321 N CA 0.707 53.681 53.050 -0.127 0.000 0.845 321 N CB 0.867 39.117 38.487 -0.394 0.000 0.976 321 N HN 0.130 nan 8.380 nan 0.000 0.475 322 G N 1.208 109.908 108.800 -0.166 0.000 2.574 322 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.282 322 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.282 322 G C 0.104 174.977 174.900 -0.045 0.000 1.257 322 G CA 0.313 45.336 45.100 -0.129 0.000 0.956 322 G HN 0.481 nan 8.290 nan 0.000 0.560 323 S N -0.672 115.065 115.700 0.062 0.000 2.600 323 S HA 0.448 4.918 4.470 -0.000 0.000 0.265 323 S C 1.433 176.109 174.600 0.127 0.000 1.325 323 S CA 0.341 58.615 58.200 0.123 0.000 1.002 323 S CB 1.567 64.873 63.200 0.176 0.000 0.921 323 S HN 1.762 nan 8.310 nan 0.000 0.554 324 L N 2.436 123.732 121.223 0.122 0.000 2.156 324 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 324 L C 2.187 179.150 176.870 0.156 0.000 1.095 324 L CA 1.415 56.354 54.840 0.164 0.000 0.770 324 L CB -0.747 41.386 42.059 0.123 0.000 0.914 324 L HN 0.714 nan 8.230 nan 0.000 0.439 325 V N -0.527 119.452 119.914 0.108 0.000 2.515 325 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 325 V C 2.145 178.291 176.094 0.087 0.000 1.058 325 V CA 1.694 64.048 62.300 0.090 0.000 1.064 325 V CB -0.859 31.008 31.823 0.073 0.000 0.675 325 V HN 0.388 nan 8.190 nan 0.000 0.461 326 D N -0.203 120.262 120.400 0.108 0.000 2.085 326 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 326 D C 1.831 178.205 176.300 0.123 0.000 0.981 326 D CA 1.124 55.187 54.000 0.105 0.000 0.834 326 D CB -0.382 40.487 40.800 0.115 0.000 0.992 326 D HN 0.358 nan 8.370 nan 0.000 0.457 327 F N 1.228 121.190 119.950 0.021 0.000 2.161 327 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 327 F C 1.948 177.759 175.800 0.018 0.000 1.089 327 F CA 1.045 59.055 58.000 0.017 0.000 1.282 327 F CB -0.270 38.736 39.000 0.011 0.000 1.010 327 F HN -0.067 nan 8.300 nan 0.000 0.485 328 L N -0.281 120.916 121.223 -0.043 0.000 2.265 328 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 328 L C 2.245 179.020 176.870 -0.158 0.000 1.117 328 L CA 1.214 55.972 54.840 -0.136 0.000 0.782 328 L CB -0.544 41.511 42.059 -0.005 0.000 0.914 328 L HN 0.126 nan 8.230 nan 0.000 0.441 329 K N -0.497 119.840 120.400 -0.104 0.000 2.186 329 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 329 K C 1.082 177.614 176.600 -0.113 0.000 1.052 329 K CA 0.609 56.850 56.287 -0.076 0.000 0.965 329 K CB -0.097 32.389 32.500 -0.022 0.000 0.746 329 K HN 0.365 nan 8.250 nan 0.000 0.457 330 T N 0.325 114.778 114.554 -0.167 0.000 2.906 330 T HA -0.030 4.319 4.350 -0.000 0.000 0.329 330 T C -2.017 172.584 174.700 -0.164 0.000 1.091 330 T CA -1.112 60.897 62.100 -0.152 0.000 1.127 330 T CB 0.662 69.418 68.868 -0.187 0.000 1.035 330 T HN -0.153 nan 8.240 nan 0.000 0.547 331 P HA -0.063 nan 4.420 nan 0.000 0.215 331 P C 1.732 178.971 177.300 -0.103 0.000 1.153 331 P CA 1.109 64.164 63.100 -0.076 0.000 0.853 331 P CB -0.086 31.591 31.700 -0.038 0.000 0.788 332 S N -1.134 114.500 115.700 -0.111 0.000 2.603 332 S HA 0.089 4.559 4.470 -0.000 0.000 0.229 332 S C 0.958 175.397 174.600 -0.269 0.000 0.972 332 S CA 0.179 58.315 58.200 -0.107 0.000 0.935 332 S CB -1.231 61.962 63.200 -0.012 0.000 0.769 332 S HN 0.106 nan 8.310 nan 0.000 0.536 333 G N 0.632 109.203 108.800 -0.382 0.000 2.371 333 G HA2 0.510 4.470 3.960 -0.000 0.000 0.326 333 G HA3 0.510 4.470 3.960 -0.000 0.000 0.326 333 G C 0.433 175.181 174.900 -0.253 0.000 1.127 333 G CA -0.609 44.173 45.100 -0.529 0.000 0.885 333 G HN 0.259 nan 8.290 nan 0.000 0.477 334 I N -0.915 119.539 120.570 -0.193 0.000 5.021 334 I HA -0.301 3.869 4.170 -0.000 0.000 0.223 334 I C 2.014 178.088 176.117 -0.072 0.000 1.649 334 I CA 1.734 62.976 61.300 -0.097 0.000 1.443 334 I CB -2.043 35.909 38.000 -0.079 0.000 2.787 334 I HN 0.722 nan 8.210 nan 0.000 0.314 335 K N -0.012 120.338 120.400 -0.084 0.000 2.458 335 K HA 0.377 4.697 4.320 -0.000 0.000 0.194 335 K C 0.631 177.211 176.600 -0.033 0.000 1.024 335 K CA 0.522 56.778 56.287 -0.052 0.000 1.108 335 K CB -0.187 32.281 32.500 -0.052 0.000 0.846 335 K HN 0.327 nan 8.250 nan 0.000 0.518 336 L N 1.333 122.535 121.223 -0.035 0.000 2.399 336 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 336 L C 0.971 177.840 176.870 -0.002 0.000 1.114 336 L CA -0.308 54.529 54.840 -0.005 0.000 0.804 336 L CB 1.799 43.865 42.059 0.011 0.000 1.146 336 L HN 0.318 nan 8.230 nan 0.000 0.451 337 T N -1.066 113.492 114.554 0.007 0.000 2.902 337 T HA 0.333 4.683 4.350 -0.000 0.000 0.283 337 T C 1.343 176.062 174.700 0.032 0.000 1.009 337 T CA -0.659 61.445 62.100 0.007 0.000 1.051 337 T CB 0.714 69.571 68.868 -0.017 0.000 0.999 337 T HN 0.630 nan 8.240 nan 0.000 0.474 338 I N 2.054 122.657 120.570 0.055 0.000 2.231 338 I HA -0.389 3.781 4.170 -0.000 0.000 0.251 338 I C 2.017 178.233 176.117 0.165 0.000 1.076 338 I CA 2.055 63.416 61.300 0.101 0.000 1.347 338 I CB -0.284 37.843 38.000 0.211 0.000 1.038 338 I HN 0.735 nan 8.210 nan 0.000 0.429 339 N N 0.735 119.541 118.700 0.176 0.000 2.036 339 N HA -0.279 4.461 4.740 -0.000 0.000 0.195 339 N C 1.871 177.458 175.510 0.129 0.000 1.037 339 N CA 1.871 55.048 53.050 0.212 0.000 0.855 339 N CB -0.311 38.170 38.487 -0.010 0.000 1.033 339 N HN 0.350 nan 8.380 nan 0.000 0.423 340 K N 1.877 122.319 120.400 0.071 0.000 2.044 340 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 340 K C 2.131 178.763 176.600 0.054 0.000 1.049 340 K CA 0.658 56.983 56.287 0.063 0.000 0.945 340 K CB -0.570 31.966 32.500 0.060 0.000 0.724 340 K HN 0.079 nan 8.250 nan 0.000 0.440 341 L N 0.627 121.874 121.223 0.039 0.000 2.089 341 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 341 L C 2.274 179.132 176.870 -0.020 0.000 1.079 341 L CA 1.301 56.150 54.840 0.016 0.000 0.758 341 L CB -0.481 41.574 42.059 -0.007 0.000 0.891 341 L HN 0.211 nan 8.230 nan 0.000 0.433 342 L N -0.842 120.353 121.223 -0.048 0.000 2.240 342 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 342 L C 2.115 178.959 176.870 -0.042 0.000 1.106 342 L CA 0.887 55.651 54.840 -0.127 0.000 0.793 342 L CB -0.500 41.372 42.059 -0.311 0.000 0.927 342 L HN 0.276 nan 8.230 nan 0.000 0.446 343 D N 0.416 120.827 120.400 0.018 0.000 2.178 343 D HA -0.188 4.452 4.640 -0.000 0.000 0.202 343 D C 2.290 178.615 176.300 0.042 0.000 0.974 343 D CA 1.275 55.299 54.000 0.041 0.000 0.841 343 D CB 0.139 40.973 40.800 0.056 0.000 0.953 343 D HN 0.164 nan 8.370 nan 0.000 0.478 344 M N -0.183 119.443 119.600 0.044 0.000 2.132 344 M HA -0.016 4.464 4.480 -0.000 0.000 0.263 344 M C 2.346 178.690 176.300 0.075 0.000 1.065 344 M CA 1.300 56.633 55.300 0.055 0.000 1.122 344 M CB -0.164 32.475 32.600 0.066 0.000 1.365 344 M HN 0.087 nan 8.290 nan 0.000 0.411 345 A N 0.596 123.454 122.820 0.063 0.000 1.902 345 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 345 A C 2.364 180.074 177.584 0.209 0.000 1.181 345 A CA 1.944 54.058 52.037 0.128 0.000 0.623 345 A CB -0.914 18.093 19.000 0.011 0.000 0.818 345 A HN 0.493 nan 8.150 nan 0.000 0.443 346 A N -0.785 122.099 122.820 0.106 0.000 2.015 346 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 346 A C 2.093 179.712 177.584 0.058 0.000 1.163 346 A CA 1.491 53.580 52.037 0.086 0.000 0.646 346 A CB -0.456 18.576 19.000 0.054 0.000 0.806 346 A HN 0.684 nan 8.150 nan 0.000 0.448 347 Q N -0.347 119.487 119.800 0.056 0.000 2.046 347 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 347 Q C 2.034 178.037 176.000 0.005 0.000 0.975 347 Q CA 1.515 57.338 55.803 0.033 0.000 0.836 347 Q CB -0.355 28.404 28.738 0.035 0.000 0.896 347 Q HN 0.747 nan 8.270 nan 0.000 0.428 348 I N 0.985 121.581 120.570 0.043 0.000 2.163 348 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 348 I C 2.494 178.499 176.117 -0.188 0.000 1.085 348 I CA 1.061 62.367 61.300 0.010 0.000 1.347 348 I CB -0.559 37.569 38.000 0.214 0.000 1.044 348 I HN 0.141 nan 8.210 nan 0.000 0.408 349 A N 0.506 123.212 122.820 -0.190 0.000 1.972 349 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 349 A C 2.336 179.773 177.584 -0.245 0.000 1.169 349 A CA 2.038 53.840 52.037 -0.391 0.000 0.635 349 A CB -0.662 18.247 19.000 -0.151 0.000 0.810 349 A HN 0.572 nan 8.150 nan 0.000 0.446 350 E N -0.422 119.703 120.200 -0.125 0.000 2.072 350 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 350 E C 2.050 178.541 176.600 -0.181 0.000 0.985 350 E CA 1.062 57.414 56.400 -0.080 0.000 0.801 350 E CB -0.495 29.203 29.700 -0.004 0.000 0.750 350 E HN 0.456 nan 8.360 nan 0.000 0.452 351 G N 1.182 109.845 108.800 -0.227 0.000 2.459 351 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 351 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 351 G C 1.530 176.261 174.900 -0.281 0.000 1.183 351 G CA 1.058 45.986 45.100 -0.288 0.000 0.776 351 G HN 0.188 nan 8.290 nan 0.000 0.552 352 M N 1.256 120.581 119.600 -0.459 0.000 2.279 352 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 352 M C 2.940 178.947 176.300 -0.487 0.000 1.062 352 M CA 0.944 55.805 55.300 -0.732 0.000 1.099 352 M CB -1.231 30.266 32.600 -1.839 0.000 1.394 352 M HN 0.331 nan 8.290 nan 0.000 0.426 353 A N -0.452 122.205 122.820 -0.271 0.000 1.933 353 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 353 A C 2.087 179.701 177.584 0.051 0.000 1.175 353 A CA 1.311 53.345 52.037 -0.004 0.000 0.628 353 A CB -0.921 18.106 19.000 0.045 0.000 0.814 353 A HN 0.420 nan 8.150 nan 0.000 0.444 354 F N 0.315 120.171 119.950 -0.156 0.000 2.163 354 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 354 F C 1.920 177.689 175.800 -0.052 0.000 1.094 354 F CA 1.029 58.963 58.000 -0.110 0.000 1.290 354 F CB -0.260 38.578 39.000 -0.269 0.000 1.017 354 F HN 0.156 nan 8.300 nan 0.000 0.483 355 I N 0.340 120.854 120.570 -0.092 0.000 2.264 355 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 355 I C 2.461 178.554 176.117 -0.042 0.000 1.111 355 I CA 1.902 63.164 61.300 -0.062 0.000 1.382 355 I CB -0.485 37.554 38.000 0.065 0.000 1.060 355 I HN 0.264 nan 8.210 nan 0.000 0.418 356 E N 1.032 121.229 120.200 -0.006 0.000 2.058 356 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 356 E C 2.097 178.694 176.600 -0.006 0.000 0.997 356 E CA 1.585 58.024 56.400 0.065 0.000 0.801 356 E CB -0.055 29.744 29.700 0.166 0.000 0.746 356 E HN 0.400 nan 8.360 nan 0.000 0.450 357 E N -0.171 119.991 120.200 -0.064 0.000 2.049 357 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 357 E C 1.789 178.297 176.600 -0.154 0.000 1.007 357 E CA 0.955 57.298 56.400 -0.094 0.000 0.809 357 E CB 0.101 29.734 29.700 -0.111 0.000 0.749 357 E HN 0.083 nan 8.360 nan 0.000 0.450 358 R N 0.703 121.025 120.500 -0.297 0.000 2.328 358 R HA 0.003 4.343 4.340 -0.000 0.000 0.200 358 R C 0.014 176.268 176.300 -0.077 0.000 0.983 358 R CA 0.267 56.219 56.100 -0.246 0.000 1.062 358 R CB -0.770 29.270 30.300 -0.434 0.000 0.956 358 R HN 0.262 nan 8.270 nan 0.000 0.479 359 N N -0.525 118.156 118.700 -0.031 0.000 2.735 359 N HA -0.264 4.476 4.740 -0.000 0.000 0.248 359 N C -0.745 174.809 175.510 0.074 0.000 1.083 359 N CA 0.862 53.923 53.050 0.019 0.000 0.703 359 N CB -1.598 36.896 38.487 0.011 0.000 1.005 359 N HN 0.366 nan 8.380 nan 0.000 0.550 360 Y N 0.394 120.660 120.300 -0.056 0.000 2.432 360 Y HA 0.733 5.283 4.550 -0.000 0.000 0.322 360 Y C 0.056 175.964 175.900 0.013 0.000 1.246 360 Y CA -1.068 57.010 58.100 -0.037 0.000 1.268 360 Y CB 0.929 39.351 38.460 -0.064 0.000 1.276 360 Y HN 0.074 nan 8.280 nan 0.000 0.499 361 I N 4.536 124.524 120.570 -0.970 0.000 2.468 361 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 361 I C 0.497 176.113 176.117 -0.835 0.000 1.039 361 I CA -0.656 60.302 61.300 -0.571 0.000 1.074 361 I CB 1.578 39.410 38.000 -0.280 0.000 1.228 361 I HN 0.769 nan 8.210 nan 0.000 0.436 362 H N 7.683 126.547 119.070 -0.344 0.000 2.299 362 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 362 H C 1.047 176.321 175.328 -0.091 0.000 1.078 362 H CA 2.341 58.327 56.048 -0.103 0.000 1.323 362 H CB 0.531 30.333 29.762 0.066 0.000 1.381 362 H HN 0.658 nan 8.280 nan 0.000 0.498 363 R N -0.933 119.697 120.500 0.217 0.000 3.870 363 R HA -0.185 4.155 4.340 -0.000 0.000 0.463 363 R C -0.184 176.271 176.300 0.259 0.000 0.790 363 R CA 1.484 57.692 56.100 0.180 0.000 1.576 363 R CB -1.959 28.177 30.300 -0.273 0.000 2.233 363 R HN 0.367 nan 8.270 nan 0.000 0.463 364 D N 0.751 121.412 120.400 0.435 0.000 2.945 364 D HA 0.229 4.869 4.640 -0.000 0.000 0.366 364 D C -0.959 175.388 176.300 0.077 0.000 1.352 364 D CA -0.524 53.617 54.000 0.236 0.000 0.810 364 D CB 0.206 41.072 40.800 0.110 0.000 1.170 364 D HN 0.055 nan 8.370 nan 0.000 0.461 365 L N 2.819 124.024 121.223 -0.030 0.000 2.407 365 L HA 0.359 4.699 4.340 -0.000 0.000 0.282 365 L C -0.071 176.743 176.870 -0.094 0.000 1.110 365 L CA 0.425 55.125 54.840 -0.232 0.000 0.863 365 L CB -0.296 41.717 42.059 -0.078 0.000 1.207 365 L HN 0.200 nan 8.230 nan 0.000 0.454 366 R N 3.717 124.074 120.500 -0.239 0.000 2.663 366 R HA 0.614 4.954 4.340 -0.000 0.000 0.267 366 R C 0.141 176.324 176.300 -0.195 0.000 1.038 366 R CA -0.301 55.578 56.100 -0.368 0.000 0.886 366 R CB 0.614 30.228 30.300 -1.143 0.000 1.249 366 R HN 0.342 nan 8.270 nan 0.000 0.463 367 A N 1.352 124.142 122.820 -0.050 0.000 1.986 367 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 367 A C 2.084 179.642 177.584 -0.043 0.000 1.171 367 A CA 2.254 54.296 52.037 0.008 0.000 0.640 367 A CB -0.738 18.313 19.000 0.085 0.000 0.811 367 A HN 0.880 nan 8.150 nan 0.000 0.451 368 A N -0.547 122.182 122.820 -0.152 0.000 2.067 368 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 368 A C 1.655 179.088 177.584 -0.252 0.000 1.158 368 A CA 1.484 53.416 52.037 -0.175 0.000 0.661 368 A CB -0.354 18.484 19.000 -0.271 0.000 0.801 368 A HN 0.488 nan 8.150 nan 0.000 0.452 369 N N -0.180 118.365 118.700 -0.259 0.000 2.268 369 N HA 0.167 4.907 4.740 -0.000 0.000 0.204 369 N C -0.505 175.045 175.510 0.067 0.000 1.124 369 N CA 0.164 53.085 53.050 -0.214 0.000 0.838 369 N CB 0.344 38.714 38.487 -0.196 0.000 0.994 369 N HN 0.242 nan 8.380 nan 0.000 0.489 370 I N 1.544 122.150 120.570 0.060 0.000 2.359 370 I HA 0.261 4.431 4.170 -0.000 0.000 0.294 370 I C -0.050 176.125 176.117 0.096 0.000 0.987 370 I CA -0.752 60.595 61.300 0.078 0.000 1.225 370 I CB 1.336 39.368 38.000 0.054 0.000 1.366 370 I HN -0.236 nan 8.210 nan 0.000 0.466 371 L N 6.888 128.145 121.223 0.057 0.000 2.334 371 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 371 L C -0.043 176.782 176.870 -0.075 0.000 1.036 371 L CA -0.710 54.116 54.840 -0.023 0.000 0.807 371 L CB 1.822 43.827 42.059 -0.090 0.000 1.231 371 L HN 0.179 nan 8.230 nan 0.000 0.438 372 V N 2.096 121.924 119.914 -0.143 0.000 2.378 372 V HA 0.433 4.553 4.120 -0.000 0.000 0.288 372 V C 0.443 176.380 176.094 -0.262 0.000 1.016 372 V CA -0.693 61.470 62.300 -0.227 0.000 0.840 372 V CB 1.479 33.062 31.823 -0.400 0.000 0.994 372 V HN 0.970 nan 8.190 nan 0.000 0.431 373 S N 2.972 118.549 115.700 -0.204 0.000 2.632 373 S HA 0.192 4.662 4.470 -0.000 0.000 0.254 373 S C 1.353 175.845 174.600 -0.180 0.000 1.291 373 S CA 0.559 58.660 58.200 -0.166 0.000 0.974 373 S CB 0.337 63.473 63.200 -0.106 0.000 1.016 373 S HN 0.865 nan 8.310 nan 0.000 0.579 374 D N -0.661 119.675 120.400 -0.107 0.000 2.224 374 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 374 D C 1.822 178.077 176.300 -0.075 0.000 0.965 374 D CA 1.355 55.310 54.000 -0.076 0.000 0.852 374 D CB -1.081 39.708 40.800 -0.018 0.000 0.947 374 D HN 0.837 nan 8.370 nan 0.000 0.494 375 T N -3.870 110.642 114.554 -0.070 0.000 3.278 375 T HA 0.430 4.780 4.350 -0.000 0.000 0.251 375 T C 1.804 176.462 174.700 -0.071 0.000 1.039 375 T CA 0.926 62.996 62.100 -0.049 0.000 0.935 375 T CB -0.428 68.425 68.868 -0.026 0.000 1.034 375 T HN 1.665 nan 8.240 nan 0.000 0.575 376 L N -0.338 120.795 121.223 -0.151 0.000 3.843 376 L HA -0.104 4.236 4.340 -0.000 0.000 0.411 376 L C 0.705 177.510 176.870 -0.109 0.000 1.205 376 L CA 0.780 55.503 54.840 -0.195 0.000 0.945 376 L CB -3.256 38.759 42.059 -0.074 0.000 1.929 376 L HN 0.976 nan 8.230 nan 0.000 0.934 377 S N -2.320 113.322 115.700 -0.097 0.000 2.617 377 S HA 0.791 5.261 4.470 -0.000 0.000 0.283 377 S C 0.067 174.629 174.600 -0.064 0.000 1.189 377 S CA -0.208 57.961 58.200 -0.051 0.000 1.036 377 S CB 2.184 65.362 63.200 -0.035 0.000 1.014 377 S HN 1.369 nan 8.310 nan 0.000 0.522 378 C N 1.756 121.040 119.300 -0.027 0.000 2.391 378 C HA 0.731 5.191 4.460 -0.000 0.000 0.339 378 C C 0.232 175.216 174.990 -0.010 0.000 1.205 378 C CA -0.716 58.291 59.018 -0.019 0.000 1.937 378 C CB 0.653 28.403 27.740 0.017 0.000 2.341 378 C HN 0.872 nan 8.230 nan 0.000 0.516 379 K N 1.778 122.172 120.400 -0.010 0.000 2.502 379 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 379 K C -1.286 175.326 176.600 0.020 0.000 0.938 379 K CA -0.455 55.832 56.287 -0.001 0.000 0.819 379 K CB 2.039 34.528 32.500 -0.017 0.000 1.333 379 K HN 0.552 nan 8.250 nan 0.000 0.434 380 I N 2.045 122.631 120.570 0.028 0.000 2.474 380 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 380 I C 0.197 176.385 176.117 0.118 0.000 1.048 380 I CA 0.106 61.444 61.300 0.063 0.000 1.383 380 I CB 1.278 39.305 38.000 0.046 0.000 1.412 380 I HN 0.738 nan 8.210 nan 0.000 0.531 381 A N 4.711 127.652 122.820 0.201 0.000 2.533 381 A HA 0.724 5.044 4.320 -0.000 0.000 0.293 381 A C -1.650 176.141 177.584 0.345 0.000 1.228 381 A CA -0.403 51.786 52.037 0.252 0.000 0.689 381 A CB 1.977 21.151 19.000 0.291 0.000 1.303 381 A HN 0.605 nan 8.150 nan 0.000 0.444 382 D N -0.633 119.957 120.400 0.318 0.000 2.419 382 D HA 0.442 5.082 4.640 -0.000 0.000 0.219 382 D C -1.357 175.077 176.300 0.223 0.000 1.349 382 D CA -0.091 54.006 54.000 0.162 0.000 0.964 382 D CB 0.590 41.369 40.800 -0.034 0.000 1.463 382 D HN 0.703 nan 8.370 nan 0.000 0.573 383 F N 1.087 121.034 119.950 -0.004 0.000 2.790 383 F HA 0.440 4.966 4.527 -0.000 0.000 0.347 383 F C 1.238 177.034 175.800 -0.006 0.000 1.252 383 F CA -0.664 57.330 58.000 -0.011 0.000 1.109 383 F CB 0.273 39.262 39.000 -0.018 0.000 1.205 383 F HN 0.272 nan 8.300 nan 0.000 0.510 384 G N 1.020 109.700 108.800 -0.200 0.000 2.471 384 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.219 384 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.219 384 G C 1.041 175.940 174.900 -0.002 0.000 1.125 384 G CA 0.750 45.757 45.100 -0.156 0.000 0.775 384 G HN 0.532 nan 8.290 nan 0.000 0.548 385 L N -1.552 119.698 121.223 0.045 0.000 3.843 385 L HA -0.276 4.064 4.340 -0.000 0.000 0.411 385 L C 1.812 178.798 176.870 0.194 0.000 1.205 385 L CA 0.108 55.024 54.840 0.127 0.000 0.945 385 L CB -1.635 40.521 42.059 0.161 0.000 1.929 385 L HN 0.335 nan 8.230 nan 0.000 0.934 386 A N 0.204 123.093 122.820 0.114 0.000 2.252 386 A HA 0.276 4.596 4.320 -0.000 0.000 0.213 386 A C 0.896 178.572 177.584 0.153 0.000 1.188 386 A CA 0.756 52.893 52.037 0.166 0.000 0.863 386 A CB 0.266 19.311 19.000 0.075 0.000 0.893 386 A HN 0.566 nan 8.150 nan 0.000 0.495 387 R N -1.122 119.322 120.500 -0.093 0.000 2.698 387 R HA 0.669 5.009 4.340 -0.000 0.000 0.275 387 R C -1.365 174.487 176.300 -0.747 0.000 1.001 387 R CA -0.826 55.063 56.100 -0.352 0.000 0.896 387 R CB 0.866 31.038 30.300 -0.213 0.000 1.218 387 R HN 0.031 nan 8.270 nan 0.000 0.462 388 L N 2.797 123.393 121.223 -1.044 0.000 2.416 388 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 388 L C -0.387 176.255 176.870 -0.381 0.000 1.161 388 L CA -0.251 54.094 54.840 -0.825 0.000 0.845 388 L CB 0.530 42.236 42.059 -0.587 0.000 1.119 388 L HN 0.555 nan 8.230 nan 0.000 0.464 389 I N 3.817 124.237 120.570 -0.251 0.000 2.519 389 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 389 I C 0.510 176.580 176.117 -0.080 0.000 1.047 389 I CA 0.125 61.345 61.300 -0.133 0.000 1.381 389 I CB 0.458 38.414 38.000 -0.074 0.000 1.417 389 I HN 0.772 nan 8.210 nan 0.000 0.540 390 E N 2.843 123.021 120.200 -0.036 0.000 2.343 390 E HA 0.552 4.902 4.350 -0.000 0.000 0.286 390 E C -0.595 176.039 176.600 0.056 0.000 0.915 390 E CA -0.251 56.146 56.400 -0.005 0.000 0.784 390 E CB 0.490 30.167 29.700 -0.039 0.000 1.251 390 E HN 0.759 nan 8.360 nan 0.000 0.407 404 I N 0.844 121.574 120.570 0.267 0.000 2.151 404 I HA -0.061 4.109 4.170 -0.000 0.000 0.236 404 I C 2.601 178.821 176.117 0.172 0.000 1.000 404 I CA 4.126 65.532 61.300 0.176 0.000 1.285 404 I CB -1.547 36.516 38.000 0.104 0.000 0.994 404 I HN 0.944 nan 8.210 nan 0.000 0.396 405 K N -1.134 119.375 120.400 0.182 0.000 2.362 405 K HA -0.133 4.187 4.320 -0.000 0.000 0.200 405 K C 1.739 178.345 176.600 0.009 0.000 1.046 405 K CA 1.422 57.702 56.287 -0.012 0.000 0.952 405 K CB -1.030 31.296 32.500 -0.291 0.000 0.753 405 K HN 0.938 nan 8.250 nan 0.000 0.466 406 W N 0.638 122.084 121.300 0.243 0.000 3.220 406 W HA 0.143 4.803 4.660 -0.000 0.000 0.328 406 W C -0.371 176.329 176.519 0.301 0.000 1.205 406 W CA -0.179 57.346 57.345 0.299 0.000 1.773 406 W CB 0.335 29.930 29.460 0.226 0.000 1.086 406 W HN 0.068 nan 8.180 nan 0.000 0.622 407 T N 1.319 116.072 114.554 0.331 0.000 2.845 407 T HA 0.516 4.866 4.350 -0.000 0.000 0.288 407 T C 0.376 174.852 174.700 -0.374 0.000 0.980 407 T CA -0.381 61.763 62.100 0.074 0.000 1.071 407 T CB 2.188 71.101 68.868 0.076 0.000 0.941 407 T HN -0.036 nan 8.240 nan 0.000 0.487 408 A N 4.539 126.974 122.820 -0.641 0.000 2.445 408 A HA 0.397 4.717 4.320 -0.000 0.000 0.242 408 A C -1.193 175.891 177.584 -0.834 0.000 1.075 408 A CA -1.231 50.074 52.037 -1.220 0.000 0.777 408 A CB -0.195 18.375 19.000 -0.717 0.000 1.013 408 A HN 0.540 nan 8.150 nan 0.000 0.493 409 P HA -0.266 nan 4.420 nan 0.000 0.215 409 P C 1.439 178.538 177.300 -0.335 0.000 1.163 409 P CA 1.885 64.693 63.100 -0.487 0.000 0.894 409 P CB 0.058 31.523 31.700 -0.391 0.000 0.791 410 E N -0.016 120.015 120.200 -0.281 0.000 2.204 410 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 410 E C 1.795 178.270 176.600 -0.208 0.000 0.990 410 E CA 1.730 58.053 56.400 -0.128 0.000 0.821 410 E CB -0.991 28.668 29.700 -0.069 0.000 0.750 410 E HN 0.181 nan 8.360 nan 0.000 0.477 411 A N 1.594 124.159 122.820 -0.426 0.000 1.898 411 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 411 A C 2.380 179.689 177.584 -0.459 0.000 1.183 411 A CA 0.917 52.523 52.037 -0.719 0.000 0.622 411 A CB -0.483 17.764 19.000 -1.256 0.000 0.824 411 A HN 0.224 nan 8.150 nan 0.000 0.444 412 I N 0.134 120.497 120.570 -0.345 0.000 2.252 412 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 412 I C 2.132 178.127 176.117 -0.202 0.000 1.102 412 I CA 1.049 62.225 61.300 -0.208 0.000 1.385 412 I CB -0.355 37.522 38.000 -0.205 0.000 1.064 412 I HN 0.303 nan 8.210 nan 0.000 0.414 413 N N 0.199 118.740 118.700 -0.266 0.000 2.109 413 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 413 N C 1.347 176.557 175.510 -0.499 0.000 1.034 413 N CA 1.620 54.426 53.050 -0.407 0.000 0.846 413 N CB -0.190 37.993 38.487 -0.507 0.000 1.010 413 N HN 0.393 nan 8.380 nan 0.000 0.425 414 Y N -0.944 119.298 120.300 -0.097 0.000 2.500 414 Y HA 0.348 4.898 4.550 -0.000 0.000 0.246 414 Y C 1.334 177.215 175.900 -0.032 0.000 1.146 414 Y CA -0.091 57.975 58.100 -0.057 0.000 1.230 414 Y CB 0.603 39.029 38.460 -0.056 0.000 1.214 414 Y HN 0.069 nan 8.280 nan 0.000 0.526 415 G N 1.497 110.326 108.800 0.049 0.000 2.179 415 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 415 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 415 G C 0.338 175.343 174.900 0.175 0.000 1.010 415 G CA 0.712 45.894 45.100 0.137 0.000 0.736 415 G HN 0.422 nan 8.290 nan 0.000 0.513 416 T N -0.608 113.955 114.554 0.014 0.000 2.997 416 T HA 0.632 4.982 4.350 -0.000 0.000 0.311 416 T C 0.047 174.718 174.700 -0.048 0.000 1.079 416 T CA -0.784 61.340 62.100 0.040 0.000 0.982 416 T CB -0.295 68.582 68.868 0.015 0.000 1.032 416 T HN 0.248 nan 8.240 nan 0.000 0.581 417 F N 3.624 123.577 119.950 0.004 0.000 2.404 417 F HA 0.596 5.123 4.527 -0.000 0.000 0.345 417 F C 1.343 177.141 175.800 -0.003 0.000 1.110 417 F CA -0.303 57.698 58.000 0.002 0.000 1.130 417 F CB 1.788 40.782 39.000 -0.010 0.000 1.129 417 F HN 0.770 nan 8.300 nan 0.000 0.500 418 T N -0.261 114.396 114.554 0.171 0.000 2.681 418 T HA 0.314 4.664 4.350 -0.000 0.000 0.296 418 T C 0.429 175.208 174.700 0.131 0.000 1.157 418 T CA -0.675 61.490 62.100 0.109 0.000 1.025 418 T CB 0.876 69.783 68.868 0.065 0.000 1.441 418 T HN 0.364 nan 8.240 nan 0.000 0.504 419 I N 0.925 121.564 120.570 0.114 0.000 2.454 419 I HA 0.012 4.182 4.170 -0.000 0.000 0.254 419 I C 1.939 178.148 176.117 0.154 0.000 1.156 419 I CA 1.529 62.934 61.300 0.175 0.000 1.433 419 I CB -0.521 37.575 38.000 0.161 0.000 1.082 419 I HN 0.516 nan 8.210 nan 0.000 0.432 420 K N 0.159 120.614 120.400 0.091 0.000 2.211 420 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 420 K C 2.160 178.843 176.600 0.139 0.000 1.050 420 K CA 1.224 57.551 56.287 0.067 0.000 0.945 420 K CB -0.503 32.028 32.500 0.051 0.000 0.732 420 K HN 0.347 nan 8.250 nan 0.000 0.451 421 S N 1.632 117.420 115.700 0.147 0.000 2.387 421 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 421 S C 1.355 176.141 174.600 0.309 0.000 1.026 421 S CA 1.062 59.358 58.200 0.160 0.000 0.972 421 S CB -0.121 63.117 63.200 0.064 0.000 0.814 421 S HN 0.265 nan 8.310 nan 0.000 0.477 422 D N 1.400 122.001 120.400 0.335 0.000 2.144 422 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 422 D C 2.030 178.651 176.300 0.536 0.000 0.984 422 D CA 0.671 54.944 54.000 0.455 0.000 0.834 422 D CB -0.381 40.718 40.800 0.499 0.000 0.955 422 D HN 0.194 nan 8.370 nan 0.000 0.465 423 V N 1.019 121.090 119.914 0.262 0.000 2.343 423 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 423 V C 2.190 178.458 176.094 0.289 0.000 1.051 423 V CA 1.298 63.584 62.300 -0.023 0.000 1.036 423 V CB -0.476 31.186 31.823 -0.270 0.000 0.654 423 V HN 0.393 nan 8.190 nan 0.000 0.451 424 W N 1.110 122.526 121.300 0.194 0.000 2.358 424 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 424 W C 2.458 179.220 176.519 0.405 0.000 1.208 424 W CA 1.953 59.485 57.345 0.312 0.000 1.274 424 W CB -0.543 29.062 29.460 0.242 0.000 1.138 424 W HN 0.328 nan 8.180 nan 0.000 0.515 425 S N 0.818 116.968 115.700 0.750 0.000 2.382 425 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 425 S C 1.572 176.515 174.600 0.571 0.000 1.027 425 S CA 1.534 60.143 58.200 0.682 0.000 0.991 425 S CB -1.017 62.517 63.200 0.556 0.000 0.823 425 S HN 0.286 nan 8.310 nan 0.000 0.469 426 F N 2.671 122.842 119.950 0.367 0.000 2.102 426 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 426 F C 2.329 178.230 175.800 0.169 0.000 1.105 426 F CA 1.164 59.334 58.000 0.283 0.000 1.239 426 F CB -1.135 38.103 39.000 0.397 0.000 0.991 426 F HN 0.218 nan 8.300 nan 0.000 0.474 427 G N 1.070 109.913 108.800 0.072 0.000 2.469 427 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 427 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 427 G C 1.716 176.631 174.900 0.024 0.000 1.150 427 G CA 1.184 46.110 45.100 -0.290 0.000 0.763 427 G HN 0.385 nan 8.290 nan 0.000 0.561 428 I N 0.439 121.232 120.570 0.371 0.000 2.252 428 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 428 I C 2.605 178.826 176.117 0.174 0.000 1.102 428 I CA 0.652 62.120 61.300 0.281 0.000 1.385 428 I CB -1.017 37.085 38.000 0.171 0.000 1.064 428 I HN 0.156 nan 8.210 nan 0.000 0.414 429 L N 1.394 122.751 121.223 0.224 0.000 2.079 429 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 429 L C 2.331 179.169 176.870 -0.054 0.000 1.081 429 L CA 1.747 56.682 54.840 0.159 0.000 0.752 429 L CB -1.010 41.126 42.059 0.128 0.000 0.896 429 L HN 0.144 nan 8.230 nan 0.000 0.433 430 L N -0.595 120.467 121.223 -0.269 0.000 2.127 430 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 430 L C 2.487 179.276 176.870 -0.134 0.000 1.089 430 L CA 1.810 56.468 54.840 -0.302 0.000 0.757 430 L CB -1.157 40.636 42.059 -0.444 0.000 0.899 430 L HN 0.534 nan 8.230 nan 0.000 0.434 431 T N -3.602 110.919 114.554 -0.056 0.000 2.867 431 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 431 T C 1.540 176.238 174.700 -0.003 0.000 1.057 431 T CA 1.063 63.156 62.100 -0.013 0.000 1.136 431 T CB -0.236 68.642 68.868 0.017 0.000 0.874 431 T HN 0.399 nan 8.240 nan 0.000 0.466 432 E N 0.701 120.922 120.200 0.034 0.000 2.150 432 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 432 E C 2.073 178.694 176.600 0.036 0.000 0.985 432 E CA 0.826 57.268 56.400 0.070 0.000 0.814 432 E CB -0.254 29.543 29.700 0.160 0.000 0.752 432 E HN 0.542 nan 8.360 nan 0.000 0.466 433 I N 0.852 121.424 120.570 0.003 0.000 2.353 433 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 433 I C 2.185 178.289 176.117 -0.022 0.000 1.119 433 I CA 0.737 62.030 61.300 -0.011 0.000 1.417 433 I CB 0.139 38.111 38.000 -0.047 0.000 1.078 433 I HN 0.061 nan 8.210 nan 0.000 0.421 434 V N -2.496 117.397 119.914 -0.034 0.000 3.649 434 V HA 0.093 4.213 4.120 -0.000 0.000 0.275 434 V C 1.339 177.423 176.094 -0.017 0.000 1.281 434 V CA 1.079 63.361 62.300 -0.030 0.000 1.143 434 V CB -0.927 30.873 31.823 -0.038 0.000 0.892 434 V HN 0.474 nan 8.190 nan 0.000 0.441 435 T N -4.631 109.917 114.554 -0.010 0.000 3.091 435 T HA 0.307 4.657 4.350 -0.000 0.000 0.277 435 T C 0.847 175.545 174.700 -0.003 0.000 0.996 435 T CA 0.977 63.074 62.100 -0.005 0.000 0.897 435 T CB -0.694 68.173 68.868 -0.001 0.000 1.109 435 T HN 1.731 nan 8.240 nan 0.000 0.534 436 H N -0.060 119.007 119.070 -0.006 0.000 2.903 436 H HA 0.079 4.634 4.556 -0.000 0.000 0.285 436 H C 1.820 177.154 175.328 0.009 0.000 1.231 436 H CA 0.747 56.787 56.048 -0.014 0.000 1.135 436 H CB -2.479 27.267 29.762 -0.026 0.000 1.328 436 H HN 2.083 nan 8.280 nan 0.000 0.388 437 G N -1.061 107.758 108.800 0.032 0.000 2.160 437 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 437 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 437 G C 0.315 175.257 174.900 0.071 0.000 1.022 437 G CA 1.080 46.219 45.100 0.065 0.000 0.741 437 G HN 1.577 nan 8.290 nan 0.000 0.508 438 R N -0.120 120.407 120.500 0.045 0.000 2.679 438 R HA 0.343 4.683 4.340 -0.000 0.000 0.268 438 R C 1.035 177.367 176.300 0.053 0.000 1.044 438 R CA -0.365 55.757 56.100 0.038 0.000 1.105 438 R CB 0.114 30.421 30.300 0.013 0.000 0.989 438 R HN 0.327 nan 8.270 nan 0.000 0.447 439 I N 6.402 127.005 120.570 0.056 0.000 2.692 439 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 439 I C -1.490 174.597 176.117 -0.050 0.000 1.159 439 I CA -1.523 59.810 61.300 0.055 0.000 1.423 439 I CB 0.844 38.886 38.000 0.069 0.000 1.380 439 I HN 0.530 nan 8.210 nan 0.000 0.580 440 P HA -0.009 nan 4.420 nan 0.000 0.272 440 P C -1.046 176.136 177.300 -0.196 0.000 1.223 440 P CA 0.003 62.887 63.100 -0.360 0.000 0.784 440 P CB 0.291 31.587 31.700 -0.673 0.000 0.923 441 Y N -2.230 117.996 120.300 -0.123 0.000 3.057 441 Y HA -0.178 4.372 4.550 -0.000 0.000 0.192 441 Y C -1.244 174.618 175.900 -0.063 0.000 1.448 441 Y CA -0.340 57.713 58.100 -0.078 0.000 1.065 441 Y CB -3.323 35.066 38.460 -0.119 0.000 1.369 441 Y HN 0.486 nan 8.280 nan 0.000 0.460 451 Q N 0.980 120.647 119.800 -0.221 0.000 2.112 451 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 451 Q C 1.872 177.783 176.000 -0.149 0.000 0.987 451 Q CA 2.459 58.159 55.803 -0.173 0.000 0.858 451 Q CB -0.228 28.431 28.738 -0.132 0.000 0.905 451 Q HN 0.919 nan 8.270 nan 0.000 0.420 452 N N -0.321 118.294 118.700 -0.141 0.000 2.309 452 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 452 N C 1.375 176.819 175.510 -0.110 0.000 1.018 452 N CA 0.334 53.315 53.050 -0.114 0.000 0.876 452 N CB 0.148 38.572 38.487 -0.105 0.000 0.972 452 N HN 0.080 nan 8.380 nan 0.000 0.434 453 L N 1.209 122.341 121.223 -0.153 0.000 2.179 453 L HA 0.082 4.421 4.340 -0.000 0.000 0.208 453 L C 1.199 178.062 176.870 -0.013 0.000 1.096 453 L CA 1.221 55.989 54.840 -0.119 0.000 0.779 453 L CB -0.996 40.888 42.059 -0.291 0.000 0.922 453 L HN 0.169 nan 8.230 nan 0.000 0.443 457 Y N 2.496 122.813 120.300 0.029 0.000 2.326 457 Y HA 0.744 5.294 4.550 -0.000 0.000 0.333 457 Y C 0.240 176.170 175.900 0.051 0.000 1.240 457 Y CA -0.226 57.895 58.100 0.034 0.000 1.365 457 Y CB 0.769 39.231 38.460 0.002 0.000 1.289 457 Y HN 0.331 nan 8.280 nan 0.000 0.548 458 R N 5.078 125.184 120.500 -0.656 0.000 2.795 458 R HA 0.327 4.667 4.340 -0.000 0.000 0.275 458 R C -0.937 174.971 176.300 -0.653 0.000 0.981 458 R CA -1.143 54.695 56.100 -0.438 0.000 0.917 458 R CB 1.973 32.190 30.300 -0.140 0.000 1.202 458 R HN 0.873 nan 8.270 nan 0.000 0.469 459 M N 1.686 121.070 119.600 -0.361 0.000 2.249 459 M HA 0.051 4.531 4.480 -0.000 0.000 0.340 459 M C 0.124 176.484 176.300 0.100 0.000 1.166 459 M CA 0.173 55.395 55.300 -0.131 0.000 1.115 459 M CB 0.653 33.088 32.600 -0.275 0.000 1.606 459 M HN 0.161 nan 8.290 nan 0.000 0.448 460 V N 2.915 122.864 119.914 0.059 0.000 2.881 460 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 460 V C 1.007 177.092 176.094 -0.014 0.000 1.070 460 V CA -0.504 61.807 62.300 0.017 0.000 1.074 460 V CB 0.816 32.639 31.823 0.001 0.000 1.012 460 V HN 0.980 nan 8.190 nan 0.000 0.482 461 R N 3.867 124.150 120.500 -0.362 0.000 2.640 461 R HA 0.307 4.647 4.340 -0.000 0.000 0.270 461 R C -2.396 173.819 176.300 -0.141 0.000 1.024 461 R CA -0.777 55.070 56.100 -0.422 0.000 1.085 461 R CB -1.347 28.467 30.300 -0.810 0.000 0.963 461 R HN 0.723 nan 8.270 nan 0.000 0.426 462 P HA 0.289 nan 4.420 nan 0.000 0.277 462 P C -0.348 176.925 177.300 -0.044 0.000 1.240 462 P CA 0.261 63.343 63.100 -0.030 0.000 0.798 462 P CB 0.819 32.516 31.700 -0.005 0.000 0.979 463 D N 2.163 122.543 120.400 -0.033 0.000 2.349 463 D HA 0.067 4.707 4.640 -0.000 0.000 0.266 463 D C 0.656 176.943 176.300 -0.021 0.000 1.293 463 D CA -0.106 53.877 54.000 -0.030 0.000 0.926 463 D CB -0.925 39.862 40.800 -0.022 0.000 1.090 463 D HN 0.505 nan 8.370 nan 0.000 0.502 464 N N -0.433 118.255 118.700 -0.020 0.000 2.974 464 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 464 N C 0.182 175.695 175.510 0.005 0.000 0.960 464 N CA 0.517 53.565 53.050 -0.004 0.000 1.054 464 N CB -1.976 36.511 38.487 -0.001 0.000 1.002 464 N HN 0.795 nan 8.380 nan 0.000 0.549 465 C N 3.575 122.871 119.300 -0.007 0.000 2.514 465 C HA 0.458 4.918 4.460 -0.000 0.000 0.392 465 C C -1.828 173.179 174.990 0.028 0.000 1.294 465 C CA -1.025 57.996 59.018 0.006 0.000 1.957 465 C CB -0.227 27.514 27.740 0.001 0.000 2.541 465 C HN 0.115 nan 8.230 nan 0.000 0.569 466 P HA 0.129 nan 4.420 nan 0.000 0.266 466 P C 0.559 177.922 177.300 0.104 0.000 1.215 466 P CA 0.496 63.664 63.100 0.115 0.000 0.763 466 P CB 0.595 32.434 31.700 0.232 0.000 0.806 467 E N 4.132 124.368 120.200 0.060 0.000 2.253 467 E HA -0.314 4.036 4.350 -0.000 0.000 0.202 467 E C 1.918 178.573 176.600 0.091 0.000 1.014 467 E CA 2.416 58.856 56.400 0.068 0.000 0.823 467 E CB -0.323 29.392 29.700 0.027 0.000 0.736 467 E HN 0.546 nan 8.360 nan 0.000 0.478 468 E N -0.045 120.189 120.200 0.057 0.000 2.208 468 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 468 E C 1.824 178.476 176.600 0.087 0.000 0.988 468 E CA 1.124 57.526 56.400 0.002 0.000 0.828 468 E CB -0.727 28.872 29.700 -0.169 0.000 0.763 468 E HN 0.284 nan 8.360 nan 0.000 0.478 469 L N -0.831 120.506 121.223 0.189 0.000 2.558 469 L HA 0.220 4.560 4.340 -0.000 0.000 0.225 469 L C 1.939 178.812 176.870 0.006 0.000 1.128 469 L CA 0.878 55.790 54.840 0.120 0.000 0.868 469 L CB -0.189 41.907 42.059 0.062 0.000 1.006 469 L HN 0.474 nan 8.230 nan 0.000 0.454 470 Y N -0.878 119.359 120.300 -0.104 0.000 2.301 470 Y HA -0.024 4.526 4.550 -0.000 0.000 0.295 470 Y C 2.250 178.021 175.900 -0.214 0.000 1.126 470 Y CA 0.905 58.902 58.100 -0.172 0.000 1.154 470 Y CB 0.075 38.473 38.460 -0.103 0.000 1.075 470 Y HN 0.149 nan 8.280 nan 0.000 0.534 471 Q N 0.534 120.265 119.800 -0.116 0.000 2.368 471 Q HA -0.142 4.198 4.340 -0.000 0.000 0.210 471 Q C 2.387 178.229 176.000 -0.262 0.000 0.982 471 Q CA 1.544 57.229 55.803 -0.196 0.000 0.884 471 Q CB -1.180 27.521 28.738 -0.061 0.000 0.933 471 Q HN 0.613 nan 8.270 nan 0.000 0.460 472 L N -0.820 120.250 121.223 -0.254 0.000 2.068 472 L HA 0.017 4.357 4.340 -0.000 0.000 0.204 472 L C 2.483 179.069 176.870 -0.472 0.000 1.076 472 L CA 1.802 56.488 54.840 -0.257 0.000 0.753 472 L CB -1.386 40.571 42.059 -0.171 0.000 0.910 472 L HN 0.214 nan 8.230 nan 0.000 0.439 473 M N -1.095 118.083 119.600 -0.702 0.000 2.149 473 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 473 M C 2.562 177.934 176.300 -1.547 0.000 1.064 473 M CA 1.532 56.053 55.300 -1.298 0.000 1.102 473 M CB -0.414 31.285 32.600 -1.501 0.000 1.369 473 M HN 0.402 nan 8.290 nan 0.000 0.408 474 R N 0.653 120.541 120.500 -1.021 0.000 2.092 474 R HA 0.042 4.382 4.340 -0.000 0.000 0.231 474 R C 2.079 178.153 176.300 -0.376 0.000 1.119 474 R CA 1.128 56.858 56.100 -0.617 0.000 0.970 474 R CB -0.967 29.043 30.300 -0.484 0.000 0.864 474 R HN 0.452 nan 8.270 nan 0.000 0.440 475 L N -0.265 120.754 121.223 -0.341 0.000 2.141 475 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 475 L C 2.459 179.217 176.870 -0.186 0.000 1.094 475 L CA 0.801 55.532 54.840 -0.181 0.000 0.763 475 L CB -0.369 41.627 42.059 -0.105 0.000 0.908 475 L HN 0.169 nan 8.230 nan 0.000 0.437 476 C N -0.942 118.140 119.300 -0.364 0.000 2.446 476 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 476 C C 1.699 176.578 174.990 -0.185 0.000 1.275 476 C CA 0.012 58.843 59.018 -0.312 0.000 1.727 476 C CB -0.838 26.577 27.740 -0.541 0.000 2.010 476 C HN 0.629 nan 8.230 nan 0.000 0.486 477 W N 2.137 123.160 121.300 -0.462 0.000 3.221 477 W HA 0.348 5.008 4.660 -0.000 0.000 0.436 477 W C 0.650 177.058 176.519 -0.184 0.000 0.913 477 W CA -0.832 56.068 57.345 -0.743 0.000 2.004 477 W CB -1.511 27.327 29.460 -1.037 0.000 1.007 477 W HN 0.318 nan 8.180 nan 0.000 0.838 478 K N 0.415 120.918 120.400 0.172 0.000 2.270 478 K HA 0.139 4.459 4.320 -0.000 0.000 0.276 478 K C 1.049 177.826 176.600 0.296 0.000 1.023 478 K CA 0.040 56.432 56.287 0.175 0.000 0.955 478 K CB 0.863 33.418 32.500 0.091 0.000 0.975 478 K HN 0.097 nan 8.250 nan 0.000 0.471 479 E N 1.200 121.539 120.200 0.232 0.000 2.038 479 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 479 E C 0.824 177.506 176.600 0.135 0.000 1.000 479 E CA 1.522 58.043 56.400 0.201 0.000 0.803 479 E CB 0.060 29.836 29.700 0.127 0.000 0.750 479 E HN 0.583 nan 8.360 nan 0.000 0.448 480 R N 0.234 120.791 120.500 0.097 0.000 2.316 480 R HA 0.056 4.396 4.340 -0.000 0.000 0.314 480 R C -1.948 174.396 176.300 0.073 0.000 1.069 480 R CA -1.275 54.862 56.100 0.062 0.000 0.959 480 R CB 0.562 30.885 30.300 0.038 0.000 0.987 480 R HN 0.024 nan 8.270 nan 0.000 0.446 481 P HA -0.197 nan 4.420 nan 0.000 0.216 481 P C 0.228 177.553 177.300 0.041 0.000 1.153 481 P CA 1.258 64.396 63.100 0.064 0.000 0.858 481 P CB 0.213 31.933 31.700 0.033 0.000 0.789 482 E N -0.698 119.515 120.200 0.022 0.000 2.268 482 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 482 E C 1.039 177.639 176.600 0.000 0.000 0.995 482 E CA 0.911 57.315 56.400 0.006 0.000 0.836 482 E CB -0.520 29.179 29.700 -0.001 0.000 0.763 482 E HN 0.377 nan 8.360 nan 0.000 0.491 483 D N 0.525 120.932 120.400 0.012 0.000 2.317 483 D HA -0.008 4.632 4.640 -0.000 0.000 0.211 483 D C 0.581 176.880 176.300 -0.002 0.000 0.966 483 D CA 0.362 54.364 54.000 0.002 0.000 0.876 483 D CB 0.045 40.854 40.800 0.014 0.000 0.927 483 D HN -0.043 nan 8.370 nan 0.000 0.519 484 R N 1.340 121.849 120.500 0.015 0.000 2.643 484 R HA 0.165 4.504 4.340 -0.000 0.000 0.270 484 R C -2.122 174.157 176.300 -0.034 0.000 1.061 484 R CA -0.809 55.291 56.100 0.001 0.000 1.107 484 R CB 0.305 30.626 30.300 0.034 0.000 0.999 484 R HN 0.041 nan 8.270 nan 0.000 0.460 485 P HA 0.044 nan 4.420 nan 0.000 0.278 485 P C -0.759 176.504 177.300 -0.061 0.000 1.238 485 P CA -0.460 62.639 63.100 -0.001 0.000 0.794 485 P CB 1.061 32.881 31.700 0.200 0.000 0.955 486 T N -0.484 114.058 114.554 -0.020 0.000 2.926 486 T HA 0.101 4.451 4.350 -0.000 0.000 0.307 486 T C 1.092 175.797 174.700 0.008 0.000 1.059 486 T CA -0.140 61.944 62.100 -0.026 0.000 1.122 486 T CB -0.167 68.730 68.868 0.047 0.000 0.972 486 T HN 0.127 nan 8.240 nan 0.000 0.545 487 F N 0.663 120.629 119.950 0.026 0.000 2.202 487 F HA -0.069 4.458 4.527 -0.000 0.000 0.301 487 F C 2.500 178.293 175.800 -0.012 0.000 1.082 487 F CA 1.574 59.545 58.000 -0.049 0.000 1.313 487 F CB -0.535 38.392 39.000 -0.121 0.000 1.024 487 F HN 0.816 nan 8.300 nan 0.000 0.495 488 D N -0.734 119.795 120.400 0.215 0.000 2.158 488 D HA -0.299 4.341 4.640 -0.000 0.000 0.197 488 D C 2.126 178.530 176.300 0.174 0.000 0.995 488 D CA 1.289 55.386 54.000 0.162 0.000 0.846 488 D CB -0.251 40.634 40.800 0.141 0.000 0.941 488 D HN 0.375 nan 8.370 nan 0.000 0.456 489 Y N 1.249 121.575 120.300 0.043 0.000 2.220 489 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 489 Y C 2.300 178.225 175.900 0.042 0.000 1.129 489 Y CA 0.975 59.090 58.100 0.026 0.000 1.161 489 Y CB -0.555 37.903 38.460 -0.004 0.000 0.997 489 Y HN -0.062 nan 8.280 nan 0.000 0.522 490 L N -0.163 121.026 121.223 -0.056 0.000 2.131 490 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 490 L C 2.940 179.796 176.870 -0.023 0.000 1.092 490 L CA 1.477 56.268 54.840 -0.082 0.000 0.759 490 L CB -0.887 41.231 42.059 0.098 0.000 0.903 490 L HN 0.199 nan 8.230 nan 0.000 0.435 491 R N -0.220 120.291 120.500 0.018 0.000 2.073 491 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 491 R C 2.386 178.693 176.300 0.011 0.000 1.134 491 R CA 1.919 58.035 56.100 0.027 0.000 0.952 491 R CB -1.676 28.648 30.300 0.040 0.000 0.850 491 R HN 0.402 nan 8.270 nan 0.000 0.433 492 S N -0.025 115.669 115.700 -0.010 0.000 2.356 492 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 492 S C 2.136 176.711 174.600 -0.042 0.000 1.032 492 S CA 1.597 59.791 58.200 -0.010 0.000 1.005 492 S CB -0.343 62.865 63.200 0.013 0.000 0.867 492 S HN 0.375 nan 8.310 nan 0.000 0.449 493 V N 2.154 121.983 119.914 -0.142 0.000 2.515 493 V HA -0.081 4.039 4.120 -0.000 0.000 0.250 493 V C 2.345 178.482 176.094 0.072 0.000 1.058 493 V CA 1.537 63.771 62.300 -0.111 0.000 1.064 493 V CB -0.666 30.995 31.823 -0.271 0.000 0.675 493 V HN 0.492 nan 8.190 nan 0.000 0.461 494 L N -0.550 120.703 121.223 0.051 0.000 2.217 494 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 494 L C 2.453 179.359 176.870 0.060 0.000 1.107 494 L CA 1.302 56.178 54.840 0.059 0.000 0.783 494 L CB -0.442 41.643 42.059 0.044 0.000 0.919 494 L HN 0.438 nan 8.230 nan 0.000 0.442 495 E N -0.048 120.191 120.200 0.066 0.000 2.024 495 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 495 E C 0.567 177.226 176.600 0.098 0.000 0.974 495 E CA 0.533 56.977 56.400 0.074 0.000 0.810 495 E CB 0.027 29.761 29.700 0.057 0.000 0.775 495 E HN 0.302 nan 8.360 nan 0.000 0.453 496 D N 0.626 121.068 120.400 0.070 0.000 2.644 496 D HA -0.024 4.616 4.640 -0.000 0.000 0.252 496 D C 0.554 176.874 176.300 0.032 0.000 1.254 496 D CA 0.200 54.232 54.000 0.053 0.000 0.884 496 D CB -0.347 40.464 40.800 0.018 0.000 1.034 496 D HN 0.053 nan 8.370 nan 0.000 0.473 497 F N -0.211 119.664 119.950 -0.125 0.000 2.074 497 F HA -0.079 4.448 4.527 -0.000 0.000 0.293 497 F C 1.524 177.123 175.800 -0.334 0.000 1.116 497 F CA 1.089 58.908 58.000 -0.301 0.000 1.212 497 F CB 0.043 38.740 39.000 -0.506 0.000 0.998 497 F HN -0.063 nan 8.300 nan 0.000 0.471 498 F N 0.547 120.613 119.950 0.193 0.000 2.692 498 F HA 0.253 4.780 4.527 -0.000 0.000 0.303 498 F C 1.565 177.382 175.800 0.029 0.000 1.114 498 F CA 0.391 58.448 58.000 0.095 0.000 1.361 498 F CB -1.663 37.419 39.000 0.136 0.000 1.063 498 F HN -0.103 nan 8.300 nan 0.000 0.550 499 T N 0.000 114.634 114.554 0.133 0.000 3.816 499 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 499 T CA 0.000 62.149 62.100 0.081 0.000 1.349 499 T CB 0.000 68.892 68.868 0.040 0.000 0.612 499 T HN 0.000 nan 8.240 nan 0.000 0.658