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 3bys_1_A DATA FIRST_RESID 230 DATA SEQUENCE QKPWWEDEWE VPRETLKLVE RLGAGQFGEV WMGYYNGHTK VAVKSLKQGS DATA SEQUENCE MSPDAFLAEA NLMKQLQHQR LVRLYAVVTQ EPIYIITEYM ENGSLVDFLK DATA SEQUENCE TPSGIKLTIN KLLDMAAQIA EGMAFIEERN YIHRDLRAAN ILVSDTLSCK DATA SEQUENCE IADFGLXXXX XXXXXXXXXX XXXPIKWTAP EAINYGTFTI KSDVWSFGIL DATA SEQUENCE LTEIVTHGRI PYPGMTNPEV IQNLERGYRM VRPDNCPEEL YQLMRLCWKE DATA SEQUENCE RPEDRPTFDY LRSVLEDFFT AT 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 230 Q HA 0.000 nan 4.340 nan 0.000 0.214 230 Q C 0.000 175.954 176.000 -0.076 0.000 1.003 230 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 230 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 231 K N 1.180 121.522 120.400 -0.097 0.000 2.107 231 K HA 0.819 5.141 4.320 0.004 0.000 0.251 231 K C -2.171 174.274 176.600 -0.259 0.000 1.012 231 K CA -1.275 54.910 56.287 -0.169 0.000 0.920 231 K CB 0.997 33.410 32.500 -0.146 0.000 1.033 231 K HN 0.354 nan 8.250 nan 0.000 0.478 232 P HA 0.002 nan 4.420 nan 0.000 0.275 232 P C 0.502 177.371 177.300 -0.718 0.000 1.228 232 P CA -0.640 61.908 63.100 -0.921 0.000 0.786 232 P CB 0.201 30.723 31.700 -1.964 0.000 0.927 233 W N 1.733 122.804 121.300 -0.380 0.000 2.392 233 W HA -0.100 4.562 4.660 0.003 0.000 0.279 233 W C 0.576 177.094 176.519 -0.002 0.000 1.225 233 W CA 0.384 57.669 57.345 -0.100 0.000 1.233 233 W CB -1.246 28.247 29.460 0.056 0.000 1.122 233 W HN 0.539 nan 8.180 nan 0.000 0.561 234 W N 2.473 123.393 121.300 -0.633 0.000 3.292 234 W HA 0.461 5.124 4.660 0.004 0.000 0.263 234 W C -0.337 176.065 176.519 -0.195 0.000 1.318 234 W CA -0.357 56.665 57.345 -0.537 0.000 1.663 234 W CB -0.841 27.999 29.460 -1.034 0.000 1.114 234 W HN -0.205 nan 8.180 nan 0.000 0.706 235 E N 0.995 121.011 120.200 -0.307 0.000 2.256 235 E HA 0.088 4.441 4.350 0.004 0.000 0.267 235 E C -0.827 175.751 176.600 -0.036 0.000 0.892 235 E CA -0.928 55.380 56.400 -0.153 0.000 0.775 235 E CB 1.787 31.320 29.700 -0.278 0.000 1.207 235 E HN -0.090 nan 8.360 nan 0.000 0.420 236 D N 1.161 121.589 120.400 0.046 0.000 2.329 236 D HA -0.031 4.612 4.640 0.004 0.000 0.246 236 D C 0.698 177.072 176.300 0.123 0.000 1.111 236 D CA 0.089 54.153 54.000 0.107 0.000 0.941 236 D CB 1.467 42.354 40.800 0.146 0.000 1.169 236 D HN 0.450 nan 8.370 nan 0.000 0.441 237 E N 1.856 122.170 120.200 0.189 0.000 2.204 237 E HA -0.155 4.197 4.350 0.004 0.000 0.195 237 E C 0.714 177.398 176.600 0.140 0.000 0.990 237 E CA 1.336 57.830 56.400 0.157 0.000 0.821 237 E CB -0.091 29.741 29.700 0.220 0.000 0.750 237 E HN 0.504 nan 8.360 nan 0.000 0.477 238 W N 1.181 122.481 121.300 0.000 0.000 3.305 238 W HA 0.313 4.974 4.660 0.003 0.000 0.392 238 W C 0.183 176.713 176.519 0.019 0.000 1.121 238 W CA -0.604 56.745 57.345 0.006 0.000 1.909 238 W CB -0.381 29.088 29.460 0.014 0.000 1.065 238 W HN -0.048 nan 8.180 nan 0.000 0.714 239 E N 1.178 121.488 120.200 0.184 0.000 2.390 239 E HA 0.326 4.678 4.350 0.004 0.000 0.261 239 E C -0.210 176.456 176.600 0.110 0.000 1.076 239 E CA 0.013 56.493 56.400 0.133 0.000 0.905 239 E CB 0.885 30.626 29.700 0.070 0.000 0.984 239 E HN -0.051 nan 8.360 nan 0.000 0.427 240 V N 0.553 120.547 119.914 0.134 0.000 3.048 240 V HA 0.606 4.728 4.120 0.004 0.000 0.303 240 V C -2.691 173.495 176.094 0.153 0.000 1.214 240 V CA -2.320 60.074 62.300 0.156 0.000 0.984 240 V CB 1.530 33.490 31.823 0.229 0.000 1.054 240 V HN 0.598 nan 8.190 nan 0.000 0.430 241 P HA 0.372 nan 4.420 nan 0.000 0.271 241 P C 0.524 177.903 177.300 0.131 0.000 1.216 241 P CA -0.257 62.904 63.100 0.103 0.000 0.776 241 P CB 0.727 32.469 31.700 0.070 0.000 0.881 242 R N 1.960 122.525 120.500 0.108 0.000 2.120 242 R HA -0.190 4.152 4.340 0.004 0.000 0.234 242 R C 1.050 177.422 176.300 0.120 0.000 1.123 242 R CA 1.562 57.747 56.100 0.141 0.000 0.975 242 R CB -0.086 30.255 30.300 0.069 0.000 0.866 242 R HN 0.453 nan 8.270 nan 0.000 0.446 243 E N -0.628 119.612 120.200 0.068 0.000 2.331 243 E HA -0.136 4.216 4.350 0.004 0.000 0.199 243 E C 1.618 178.226 176.600 0.013 0.000 1.008 243 E CA 1.713 58.133 56.400 0.032 0.000 0.843 243 E CB -0.170 29.536 29.700 0.011 0.000 0.761 243 E HN 0.505 nan 8.360 nan 0.000 0.507 244 T N -2.221 112.352 114.554 0.032 0.000 3.129 244 T HA 0.149 4.501 4.350 0.004 0.000 0.251 244 T C 0.585 175.282 174.700 -0.005 0.000 1.117 244 T CA 0.014 62.071 62.100 -0.071 0.000 1.034 244 T CB -0.030 68.774 68.868 -0.107 0.000 0.968 244 T HN -0.053 nan 8.240 nan 0.000 0.526 245 L N 0.888 122.176 121.223 0.107 0.000 2.334 245 L HA 0.619 4.961 4.340 0.004 0.000 0.276 245 L C -0.261 176.651 176.870 0.070 0.000 1.014 245 L CA -1.057 53.865 54.840 0.136 0.000 0.815 245 L CB 2.171 44.335 42.059 0.175 0.000 1.268 245 L HN -0.002 nan 8.230 nan 0.000 0.428 246 K N 3.110 123.549 120.400 0.064 0.000 2.613 246 K HA 0.430 4.753 4.320 0.004 0.000 0.248 246 K C -1.626 174.973 176.600 -0.003 0.000 0.959 246 K CA -0.777 55.530 56.287 0.033 0.000 0.855 246 K CB 1.368 33.913 32.500 0.075 0.000 1.143 246 K HN 0.318 nan 8.250 nan 0.000 0.437 247 L N 4.737 125.897 121.223 -0.106 0.000 2.313 247 L HA 0.158 4.500 4.340 0.004 0.000 0.282 247 L C 0.794 177.655 176.870 -0.015 0.000 1.092 247 L CA 0.257 55.002 54.840 -0.159 0.000 0.831 247 L CB 1.311 43.024 42.059 -0.576 0.000 1.159 247 L HN 0.548 nan 8.230 nan 0.000 0.442 248 V N 1.541 121.544 119.914 0.147 0.000 3.013 248 V HA 0.195 4.318 4.120 0.004 0.000 0.238 248 V C 0.430 176.721 176.094 0.328 0.000 1.161 248 V CA 0.197 62.612 62.300 0.192 0.000 1.170 248 V CB 0.482 32.354 31.823 0.081 0.000 0.917 248 V HN 0.840 nan 8.190 nan 0.000 0.478 249 E N 0.768 121.157 120.200 0.316 0.000 2.263 249 E HA 0.323 4.675 4.350 0.004 0.000 0.268 249 E C -0.536 175.864 176.600 -0.332 0.000 0.884 249 E CA -0.700 55.728 56.400 0.047 0.000 0.766 249 E CB 1.545 31.222 29.700 -0.038 0.000 1.196 249 E HN 0.143 nan 8.360 nan 0.000 0.416 250 R N 4.831 124.731 120.500 -0.999 0.000 2.370 250 R HA 0.137 4.480 4.340 0.004 0.000 0.309 250 R C 0.753 176.678 176.300 -0.624 0.000 1.059 250 R CA 0.174 55.427 56.100 -1.412 0.000 0.981 250 R CB 0.490 29.962 30.300 -1.379 0.000 0.972 250 R HN 0.692 nan 8.270 nan 0.000 0.437 251 L N 2.450 123.393 121.223 -0.468 0.000 2.354 251 L HA 0.256 4.599 4.340 0.004 0.000 0.212 251 L C 1.109 177.828 176.870 -0.252 0.000 1.091 251 L CA 0.312 54.998 54.840 -0.257 0.000 0.828 251 L CB 0.337 42.306 42.059 -0.149 0.000 0.973 251 L HN 0.745 nan 8.230 nan 0.000 0.461 252 G N -0.942 107.688 108.800 -0.283 0.000 2.616 252 G HA2 0.631 4.594 3.960 0.004 0.000 0.294 252 G HA3 0.631 4.594 3.960 0.004 0.000 0.294 252 G C -1.715 173.086 174.900 -0.164 0.000 1.489 252 G CA 0.175 45.153 45.100 -0.203 0.000 0.836 252 G HN 0.056 nan 8.290 nan 0.000 0.527 253 A N -0.748 122.011 122.820 -0.102 0.000 2.548 253 A HA 1.180 5.503 4.320 0.004 0.000 0.282 253 A C 0.570 178.148 177.584 -0.010 0.000 1.288 253 A CA 0.189 52.204 52.037 -0.038 0.000 0.748 253 A CB 1.194 20.168 19.000 -0.043 0.000 1.339 253 A HN 2.763 nan 8.150 nan 0.000 0.475 254 G N -1.827 106.973 108.800 -0.000 0.000 2.236 254 G HA2 0.388 4.350 3.960 0.004 0.000 0.231 254 G HA3 0.388 4.350 3.960 0.004 0.000 0.231 254 G C 0.564 175.427 174.900 -0.062 0.000 1.334 254 G CA 1.114 46.200 45.100 -0.024 0.000 1.137 254 G HN 1.721 nan 8.290 nan 0.000 0.482 255 Q N 0.447 120.165 119.800 -0.138 0.000 1.817 255 Q HA -0.147 4.195 4.340 0.004 0.000 0.290 255 Q C 1.922 177.628 176.000 -0.490 0.000 1.048 255 Q CA 3.046 58.602 55.803 -0.412 0.000 0.889 255 Q CB -1.332 27.052 28.738 -0.590 0.000 0.991 255 Q HN 0.863 nan 8.270 nan 0.000 0.416 256 F N 0.886 120.880 119.950 0.073 0.000 2.731 256 F HA 0.551 5.080 4.527 0.004 0.000 0.304 256 F C 1.443 177.294 175.800 0.084 0.000 1.133 256 F CA 0.559 58.610 58.000 0.084 0.000 1.380 256 F CB 0.207 39.289 39.000 0.136 0.000 1.079 256 F HN 0.605 nan 8.300 nan 0.000 0.550 257 G N -0.151 108.746 108.800 0.162 0.000 2.260 257 G HA2 0.147 4.109 3.960 0.004 0.000 0.250 257 G HA3 0.147 4.109 3.960 0.004 0.000 0.250 257 G C -1.241 173.765 174.900 0.176 0.000 1.340 257 G CA -0.973 44.223 45.100 0.159 0.000 1.056 257 G HN 0.132 nan 8.290 nan 0.000 0.471 258 E N -1.766 118.572 120.200 0.231 0.000 2.445 258 E HA 0.680 5.032 4.350 0.004 0.000 0.273 258 E C -1.449 175.300 176.600 0.248 0.000 0.961 258 E CA -1.023 55.505 56.400 0.214 0.000 0.807 258 E CB 2.862 32.737 29.700 0.293 0.000 1.362 258 E HN 0.488 nan 8.360 nan 0.000 0.453 259 V N 0.871 120.853 119.914 0.114 0.000 2.588 259 V HA 0.436 4.559 4.120 0.004 0.000 0.304 259 V C -1.503 174.579 176.094 -0.020 0.000 1.042 259 V CA -0.732 61.632 62.300 0.107 0.000 0.877 259 V CB 1.028 32.858 31.823 0.012 0.000 0.996 259 V HN 0.587 nan 8.190 nan 0.000 0.425 260 W N 4.034 125.304 121.300 -0.049 0.000 2.936 260 W HA 0.703 5.365 4.660 0.003 0.000 0.338 260 W C -0.178 176.278 176.519 -0.105 0.000 1.121 260 W CA -0.725 56.573 57.345 -0.078 0.000 1.209 260 W CB 1.934 31.330 29.460 -0.107 0.000 1.420 260 W HN 0.336 nan 8.180 nan 0.000 0.516 261 M N 2.982 122.627 119.600 0.076 0.000 2.209 261 M HA 0.703 5.186 4.480 0.004 0.000 0.355 261 M C -0.251 175.930 176.300 -0.199 0.000 1.171 261 M CA 0.339 55.535 55.300 -0.173 0.000 1.069 261 M CB 0.499 32.887 32.600 -0.353 0.000 1.622 261 M HN 0.666 nan 8.290 nan 0.000 0.459 262 G N 3.691 112.288 108.800 -0.339 0.000 2.815 262 G HA2 0.638 4.600 3.960 0.004 0.000 0.305 262 G HA3 0.638 4.600 3.960 0.004 0.000 0.305 262 G C -2.334 172.265 174.900 -0.500 0.000 1.277 262 G CA -0.387 44.511 45.100 -0.336 0.000 0.795 262 G HN 0.599 nan 8.290 nan 0.000 0.528 263 Y N -1.050 119.255 120.300 0.009 0.000 2.462 263 Y HA 0.574 5.126 4.550 0.004 0.000 0.346 263 Y C -1.118 174.846 175.900 0.107 0.000 0.976 263 Y CA -0.857 57.270 58.100 0.044 0.000 1.044 263 Y CB 2.435 40.889 38.460 -0.010 0.000 1.230 263 Y HN 0.587 nan 8.280 nan 0.000 0.455 264 Y N 3.195 123.620 120.300 0.208 0.000 2.342 264 Y HA 0.320 4.873 4.550 0.004 0.000 0.338 264 Y C 0.332 176.288 175.900 0.093 0.000 0.965 264 Y CA -1.115 57.066 58.100 0.135 0.000 1.159 264 Y CB 0.608 39.155 38.460 0.145 0.000 1.157 264 Y HN 0.868 nan 8.280 nan 0.000 0.486 265 N N 4.558 122.952 118.700 -0.510 0.000 2.721 265 N HA -0.298 4.444 4.740 0.004 0.000 0.249 265 N C 1.036 176.385 175.510 -0.269 0.000 1.072 265 N CA 0.550 53.340 53.050 -0.434 0.000 0.710 265 N CB -0.878 37.278 38.487 -0.552 0.000 0.993 265 N HN 1.239 nan 8.380 nan 0.000 0.547 266 G N -0.025 108.642 108.800 -0.221 0.000 2.855 266 G HA2 -0.421 3.542 3.960 0.004 0.000 0.231 266 G HA3 -0.421 3.542 3.960 0.004 0.000 0.231 266 G C 0.545 175.174 174.900 -0.452 0.000 1.242 266 G CA 0.849 45.718 45.100 -0.385 0.000 0.789 266 G HN 0.634 nan 8.290 nan 0.000 0.517 267 H N 0.968 120.007 119.070 -0.051 0.000 2.562 267 H HA 0.205 4.763 4.556 0.004 0.000 0.267 267 H C 0.603 176.008 175.328 0.129 0.000 0.959 267 H CA 1.383 57.423 56.048 -0.013 0.000 1.204 267 H CB 0.303 30.064 29.762 -0.002 0.000 1.430 267 H HN 0.388 nan 8.280 nan 0.000 0.545 268 T N 2.470 117.217 114.554 0.322 0.000 2.756 268 T HA 0.201 4.553 4.350 0.004 0.000 0.290 268 T C 0.382 175.339 174.700 0.427 0.000 0.985 268 T CA -0.643 61.678 62.100 0.369 0.000 0.955 268 T CB 1.754 70.837 68.868 0.359 0.000 0.930 268 T HN 0.057 nan 8.240 nan 0.000 0.451 269 K N 2.752 123.365 120.400 0.356 0.000 2.412 269 K HA 0.407 4.729 4.320 0.004 0.000 0.281 269 K C 0.198 176.879 176.600 0.136 0.000 1.027 269 K CA -0.283 56.065 56.287 0.101 0.000 0.989 269 K CB 0.471 33.001 32.500 0.050 0.000 0.935 269 K HN 0.498 nan 8.250 nan 0.000 0.475 270 V N -1.160 118.746 119.914 -0.014 0.000 3.160 270 V HA 0.860 4.982 4.120 0.004 0.000 0.310 270 V C -1.100 174.990 176.094 -0.007 0.000 1.181 270 V CA -1.239 61.102 62.300 0.067 0.000 1.047 270 V CB 1.873 33.794 31.823 0.164 0.000 1.068 270 V HN 0.729 nan 8.190 nan 0.000 0.441 271 A N 1.055 123.892 122.820 0.029 0.000 2.342 271 A HA 0.909 5.231 4.320 0.004 0.000 0.323 271 A C -0.816 176.786 177.584 0.030 0.000 1.125 271 A CA -0.690 51.394 52.037 0.077 0.000 0.785 271 A CB 1.623 20.692 19.000 0.116 0.000 1.221 271 A HN 1.534 nan 8.150 nan 0.000 0.463 272 V N 2.493 122.435 119.914 0.047 0.000 2.525 272 V HA 0.391 4.513 4.120 0.004 0.000 0.299 272 V C -0.107 176.039 176.094 0.087 0.000 1.034 272 V CA -0.706 61.594 62.300 0.000 0.000 0.863 272 V CB 1.603 33.313 31.823 -0.188 0.000 0.999 272 V HN 0.910 nan 8.190 nan 0.000 0.423 273 K N 3.337 123.823 120.400 0.144 0.000 2.253 273 K HA 0.571 4.893 4.320 0.004 0.000 0.277 273 K C 0.090 176.951 176.600 0.435 0.000 1.053 273 K CA -0.143 56.309 56.287 0.275 0.000 0.892 273 K CB 1.108 33.759 32.500 0.251 0.000 1.102 273 K HN 0.859 nan 8.250 nan 0.000 0.469 274 S N 4.401 120.344 115.700 0.404 0.000 2.475 274 S HA 0.337 4.809 4.470 0.004 0.000 0.298 274 S C -0.508 174.195 174.600 0.170 0.000 1.119 274 S CA -1.088 57.365 58.200 0.423 0.000 1.085 274 S CB 1.200 64.648 63.200 0.413 0.000 1.028 274 S HN 0.555 nan 8.310 nan 0.000 0.489 275 L N 2.652 123.694 121.223 -0.302 0.000 2.367 275 L HA 0.452 4.794 4.340 0.004 0.000 0.275 275 L C 0.255 176.992 176.870 -0.222 0.000 1.129 275 L CA 0.039 54.476 54.840 -0.670 0.000 0.839 275 L CB 0.530 41.701 42.059 -1.480 0.000 1.133 275 L HN 0.892 nan 8.230 nan 0.000 0.453 276 K N 5.178 125.530 120.400 -0.080 0.000 2.310 276 K HA 0.113 4.435 4.320 0.004 0.000 0.290 276 K C -0.023 176.552 176.600 -0.042 0.000 1.077 276 K CA -0.327 55.946 56.287 -0.023 0.000 0.922 276 K CB 0.362 32.868 32.500 0.010 0.000 1.057 276 K HN 0.754 nan 8.250 nan 0.000 0.479 277 Q N 2.871 122.640 119.800 -0.052 0.000 2.348 277 Q HA -0.134 4.208 4.340 0.004 0.000 0.331 277 Q C 0.738 176.729 176.000 -0.016 0.000 1.099 277 Q CA 1.957 57.733 55.803 -0.046 0.000 1.021 277 Q CB 0.237 28.951 28.738 -0.040 0.000 1.166 277 Q HN 1.049 nan 8.270 nan 0.000 0.393 278 G N 2.261 111.059 108.800 -0.004 0.000 2.257 278 G HA2 -0.412 3.550 3.960 0.004 0.000 0.267 278 G HA3 -0.412 3.550 3.960 0.004 0.000 0.267 278 G C 0.873 175.801 174.900 0.046 0.000 0.984 278 G CA 1.129 46.240 45.100 0.018 0.000 0.626 278 G HN 0.881 nan 8.290 nan 0.000 0.540 279 S N -0.541 115.195 115.700 0.061 0.000 2.402 279 S HA 0.324 4.796 4.470 0.004 0.000 0.229 279 S C 1.097 175.862 174.600 0.274 0.000 1.021 279 S CA 1.794 60.066 58.200 0.119 0.000 0.974 279 S CB -0.116 63.150 63.200 0.110 0.000 0.800 279 S HN 1.922 nan 8.310 nan 0.000 0.484 280 M N -0.187 119.539 119.600 0.210 0.000 2.790 280 M HA 0.463 4.945 4.480 0.004 0.000 0.272 280 M C -0.980 175.383 176.300 0.104 0.000 1.168 280 M CA -0.619 54.791 55.300 0.184 0.000 0.829 280 M CB 1.371 34.095 32.600 0.206 0.000 1.675 280 M HN -0.008 nan 8.290 nan 0.000 0.505 281 S N 1.542 117.294 115.700 0.086 0.000 2.533 281 S HA 0.318 4.790 4.470 0.004 0.000 0.282 281 S C -2.052 172.608 174.600 0.099 0.000 1.304 281 S CA -0.588 57.656 58.200 0.073 0.000 1.063 281 S CB 0.557 63.793 63.200 0.059 0.000 0.881 281 S HN 0.612 nan 8.310 nan 0.000 0.493 282 P HA -0.095 nan 4.420 nan 0.000 0.216 282 P C 0.596 177.995 177.300 0.164 0.000 1.153 282 P CA 1.474 64.643 63.100 0.114 0.000 0.858 282 P CB 0.010 31.754 31.700 0.073 0.000 0.789 283 D N -0.908 119.558 120.400 0.110 0.000 2.117 283 D HA -0.135 4.507 4.640 0.004 0.000 0.197 283 D C 2.055 178.401 176.300 0.077 0.000 0.987 283 D CA 1.502 55.555 54.000 0.088 0.000 0.829 283 D CB -0.705 40.133 40.800 0.062 0.000 0.961 283 D HN 0.040 nan 8.370 nan 0.000 0.460 284 A N 0.057 122.924 122.820 0.079 0.000 1.902 284 A HA -0.170 4.152 4.320 0.004 0.000 0.217 284 A C 1.992 179.618 177.584 0.069 0.000 1.181 284 A CA 0.994 53.059 52.037 0.047 0.000 0.623 284 A CB -0.939 18.083 19.000 0.036 0.000 0.818 284 A HN 0.279 nan 8.150 nan 0.000 0.443 285 F N 0.549 120.484 119.950 -0.025 0.000 2.051 285 F HA -0.111 4.418 4.527 0.004 0.000 0.296 285 F C 1.897 177.687 175.800 -0.018 0.000 1.122 285 F CA 1.820 59.810 58.000 -0.017 0.000 1.201 285 F CB -0.424 38.592 39.000 0.026 0.000 0.978 285 F HN 0.117 nan 8.300 nan 0.000 0.472 286 L N -0.033 121.256 121.223 0.110 0.000 2.353 286 L HA -0.160 4.182 4.340 0.004 0.000 0.220 286 L C 2.592 179.403 176.870 -0.098 0.000 1.133 286 L CA 0.732 55.563 54.840 -0.015 0.000 0.798 286 L CB -1.074 41.042 42.059 0.094 0.000 0.922 286 L HN 0.276 nan 8.230 nan 0.000 0.445 287 A N 0.196 122.967 122.820 -0.081 0.000 1.978 287 A HA -0.265 4.058 4.320 0.004 0.000 0.220 287 A C 2.309 179.801 177.584 -0.154 0.000 1.170 287 A CA 1.856 53.836 52.037 -0.095 0.000 0.636 287 A CB -0.424 18.535 19.000 -0.068 0.000 0.810 287 A HN 0.548 nan 8.150 nan 0.000 0.448 288 E N 0.128 120.202 120.200 -0.209 0.000 2.051 288 E HA -0.149 4.203 4.350 0.004 0.000 0.192 288 E C 2.086 178.531 176.600 -0.258 0.000 0.991 288 E CA 1.238 57.493 56.400 -0.242 0.000 0.799 288 E CB -0.323 29.192 29.700 -0.308 0.000 0.748 288 E HN 0.515 nan 8.360 nan 0.000 0.449 289 A N 1.408 124.063 122.820 -0.274 0.000 1.877 289 A HA -0.216 4.106 4.320 0.004 0.000 0.216 289 A C 1.980 179.359 177.584 -0.341 0.000 1.186 289 A CA 1.645 53.503 52.037 -0.299 0.000 0.620 289 A CB -0.706 18.135 19.000 -0.264 0.000 0.822 289 A HN 0.321 nan 8.150 nan 0.000 0.443 290 N N 0.103 118.641 118.700 -0.269 0.000 2.149 290 N HA -0.152 4.591 4.740 0.004 0.000 0.188 290 N C 1.702 177.072 175.510 -0.233 0.000 1.019 290 N CA 1.388 54.291 53.050 -0.245 0.000 0.857 290 N CB -0.573 37.825 38.487 -0.148 0.000 0.997 290 N HN 0.565 nan 8.380 nan 0.000 0.426 291 L N 0.580 121.670 121.223 -0.222 0.000 2.046 291 L HA -0.058 4.284 4.340 0.004 0.000 0.208 291 L C 2.054 178.750 176.870 -0.290 0.000 1.077 291 L CA 1.038 55.734 54.840 -0.240 0.000 0.747 291 L CB -0.088 41.830 42.059 -0.235 0.000 0.896 291 L HN 0.129 nan 8.230 nan 0.000 0.432 292 M N -0.894 118.528 119.600 -0.296 0.000 2.374 292 M HA -0.184 4.299 4.480 0.004 0.000 0.264 292 M C 1.965 178.108 176.300 -0.262 0.000 1.067 292 M CA 1.309 56.446 55.300 -0.272 0.000 1.103 292 M CB -0.124 32.320 32.600 -0.261 0.000 1.402 292 M HN 0.116 nan 8.290 nan 0.000 0.444 293 K N 0.072 120.262 120.400 -0.349 0.000 2.148 293 K HA -0.110 4.213 4.320 0.004 0.000 0.204 293 K C 1.584 178.132 176.600 -0.087 0.000 1.050 293 K CA 0.814 56.897 56.287 -0.340 0.000 0.942 293 K CB 0.041 32.291 32.500 -0.418 0.000 0.724 293 K HN 0.297 nan 8.250 nan 0.000 0.446 294 Q N -0.001 119.740 119.800 -0.099 0.000 2.280 294 Q HA 0.156 4.498 4.340 0.004 0.000 0.201 294 Q C 0.286 176.287 176.000 0.003 0.000 0.890 294 Q CA 0.425 56.208 55.803 -0.033 0.000 0.947 294 Q CB 0.692 29.389 28.738 -0.067 0.000 1.081 294 Q HN 0.275 nan 8.270 nan 0.000 0.502 295 L N 1.304 122.532 121.223 0.008 0.000 2.913 295 L HA 0.298 4.641 4.340 0.004 0.000 0.283 295 L C -0.457 176.536 176.870 0.204 0.000 1.336 295 L CA -0.094 54.841 54.840 0.159 0.000 0.815 295 L CB 0.658 42.681 42.059 -0.060 0.000 1.188 295 L HN -0.101 nan 8.230 nan 0.000 0.551 296 Q N 1.018 120.925 119.800 0.179 0.000 2.274 296 Q HA 0.435 4.778 4.340 0.004 0.000 0.256 296 Q C -0.683 175.230 176.000 -0.145 0.000 0.927 296 Q CA -0.116 55.714 55.803 0.046 0.000 0.939 296 Q CB 1.812 30.601 28.738 0.085 0.000 1.201 296 Q HN 0.187 nan 8.270 nan 0.000 0.426 297 H N 1.344 120.193 119.070 -0.367 0.000 3.094 297 H HA 0.046 4.603 4.556 0.003 0.000 0.346 297 H C -0.160 174.985 175.328 -0.305 0.000 1.238 297 H CA -0.369 55.337 56.048 -0.570 0.000 1.209 297 H CB 1.546 30.509 29.762 -1.331 0.000 1.911 297 H HN 0.606 nan 8.280 nan 0.000 0.540 298 Q N 1.533 121.146 119.800 -0.311 0.000 2.291 298 Q HA -0.035 4.307 4.340 0.004 0.000 0.206 298 Q C 0.991 177.044 176.000 0.088 0.000 0.976 298 Q CA 0.934 56.685 55.803 -0.087 0.000 0.875 298 Q CB 0.282 28.920 28.738 -0.166 0.000 0.927 298 Q HN 0.416 nan 8.270 nan 0.000 0.450 299 R N -0.289 120.418 120.500 0.345 0.000 2.359 299 R HA 0.188 4.530 4.340 0.004 0.000 0.231 299 R C -0.226 176.057 176.300 -0.027 0.000 0.913 299 R CA -0.012 56.131 56.100 0.072 0.000 1.075 299 R CB 0.299 30.577 30.300 -0.037 0.000 1.087 299 R HN 0.036 nan 8.270 nan 0.000 0.515 300 L N -0.422 120.793 121.223 -0.013 0.000 2.370 300 L HA 0.328 4.670 4.340 0.004 0.000 0.266 300 L C -0.161 176.685 176.870 -0.039 0.000 1.002 300 L CA -0.926 53.890 54.840 -0.040 0.000 0.818 300 L CB 2.068 44.106 42.059 -0.036 0.000 1.325 300 L HN -0.305 nan 8.230 nan 0.000 0.418 301 V N 2.420 122.299 119.914 -0.059 0.000 2.557 301 V HA 0.054 4.176 4.120 0.004 0.000 0.301 301 V C 0.471 176.529 176.094 -0.060 0.000 1.026 301 V CA -0.018 62.239 62.300 -0.072 0.000 1.137 301 V CB 0.352 32.118 31.823 -0.095 0.000 0.917 301 V HN 0.635 nan 8.190 nan 0.000 0.484 302 R N 4.715 125.191 120.500 -0.040 0.000 2.265 302 R HA 0.395 4.737 4.340 0.004 0.000 0.314 302 R C -0.751 175.567 176.300 0.029 0.000 1.053 302 R CA -0.546 55.575 56.100 0.035 0.000 0.931 302 R CB 0.720 31.108 30.300 0.146 0.000 1.024 302 R HN 0.595 nan 8.270 nan 0.000 0.457 303 L N 5.528 126.798 121.223 0.078 0.000 2.416 303 L HA 0.172 4.514 4.340 0.004 0.000 0.272 303 L C -0.375 176.757 176.870 0.437 0.000 1.161 303 L CA 0.591 55.483 54.840 0.088 0.000 0.845 303 L CB 0.472 42.454 42.059 -0.128 0.000 1.119 303 L HN 0.698 nan 8.230 nan 0.000 0.464 304 Y N 4.070 124.456 120.300 0.144 0.000 2.382 304 Y HA 0.662 5.214 4.550 0.003 0.000 0.292 304 Y C 0.964 177.008 175.900 0.240 0.000 1.151 304 Y CA 0.121 58.306 58.100 0.143 0.000 1.198 304 Y CB -0.240 38.223 38.460 0.004 0.000 1.195 304 Y HN 0.754 nan 8.280 nan 0.000 0.530 305 A N -0.855 122.193 122.820 0.380 0.000 2.457 305 A HA 0.649 4.972 4.320 0.004 0.000 0.305 305 A C -1.631 176.100 177.584 0.245 0.000 1.110 305 A CA 0.021 52.262 52.037 0.341 0.000 0.616 305 A CB 0.569 19.690 19.000 0.203 0.000 1.371 305 A HN 0.234 nan 8.150 nan 0.000 0.525 306 V N -3.025 117.033 119.914 0.241 0.000 3.188 306 V HA 0.903 5.025 4.120 0.004 0.000 0.305 306 V C -1.276 174.948 176.094 0.216 0.000 1.232 306 V CA -0.801 61.629 62.300 0.217 0.000 1.043 306 V CB 1.512 33.432 31.823 0.162 0.000 1.068 306 V HN 1.271 nan 8.190 nan 0.000 0.439 307 V N 1.878 121.924 119.914 0.220 0.000 2.380 307 V HA 0.450 4.572 4.120 0.004 0.000 0.286 307 V C 0.878 177.027 176.094 0.092 0.000 1.015 307 V CA 0.479 62.861 62.300 0.138 0.000 0.834 307 V CB 1.524 33.403 31.823 0.093 0.000 1.009 307 V HN 1.165 nan 8.190 nan 0.000 0.428 308 T N 0.211 114.819 114.554 0.090 0.000 3.273 308 T HA 0.429 4.782 4.350 0.004 0.000 0.254 308 T C 0.290 175.022 174.700 0.053 0.000 1.002 308 T CA 0.451 62.604 62.100 0.089 0.000 0.913 308 T CB 0.051 68.987 68.868 0.114 0.000 1.056 308 T HN 0.906 nan 8.240 nan 0.000 0.576 309 Q N 0.710 120.508 119.800 -0.003 0.000 2.321 309 Q HA 0.451 4.794 4.340 0.004 0.000 0.270 309 Q C -0.495 175.444 176.000 -0.102 0.000 1.032 309 Q CA -0.959 54.824 55.803 -0.033 0.000 0.784 309 Q CB 0.571 29.292 28.738 -0.028 0.000 1.264 309 Q HN 0.759 nan 8.270 nan 0.000 0.448 310 E N 3.452 123.595 120.200 -0.095 0.000 2.608 310 E HA 0.103 4.455 4.350 0.004 0.000 0.259 310 E C -1.764 174.735 176.600 -0.168 0.000 0.951 310 E CA -0.842 55.479 56.400 -0.131 0.000 0.945 310 E CB 0.345 29.990 29.700 -0.091 0.000 0.916 310 E HN 0.612 nan 8.360 nan 0.000 0.477 311 P HA 0.148 nan 4.420 nan 0.000 0.280 311 P C -0.453 176.620 177.300 -0.378 0.000 1.244 311 P CA -0.354 62.593 63.100 -0.256 0.000 0.784 311 P CB 0.679 32.261 31.700 -0.196 0.000 0.913 312 I N 3.679 124.105 120.570 -0.240 0.000 2.588 312 I HA 0.106 4.279 4.170 0.004 0.000 0.283 312 I C 0.460 176.658 176.117 0.136 0.000 1.119 312 I CA -0.100 61.138 61.300 -0.104 0.000 1.419 312 I CB -0.884 37.086 38.000 -0.049 0.000 1.394 312 I HN 0.317 nan 8.210 nan 0.000 0.562 313 Y N 5.525 125.952 120.300 0.211 0.000 2.562 313 Y HA 0.612 5.165 4.550 0.004 0.000 0.343 313 Y C 0.221 176.295 175.900 0.290 0.000 1.025 313 Y CA -1.551 56.706 58.100 0.263 0.000 1.082 313 Y CB 1.740 40.294 38.460 0.156 0.000 1.264 313 Y HN 0.291 nan 8.280 nan 0.000 0.478 314 I N 3.954 124.761 120.570 0.396 0.000 2.478 314 I HA 0.366 4.539 4.170 0.004 0.000 0.287 314 I C -1.335 174.855 176.117 0.123 0.000 1.042 314 I CA -0.668 60.736 61.300 0.173 0.000 1.067 314 I CB 1.606 39.600 38.000 -0.011 0.000 1.233 314 I HN 0.317 nan 8.210 nan 0.000 0.431 315 I N 5.578 126.217 120.570 0.115 0.000 2.404 315 I HA 0.504 4.676 4.170 0.004 0.000 0.293 315 I C 0.444 176.569 176.117 0.012 0.000 0.992 315 I CA -0.112 61.237 61.300 0.082 0.000 1.149 315 I CB 1.990 40.078 38.000 0.146 0.000 1.315 315 I HN 0.588 nan 8.210 nan 0.000 0.446 316 T N 1.076 115.533 114.554 -0.161 0.000 2.864 316 T HA 0.602 4.954 4.350 0.004 0.000 0.289 316 T C -0.389 173.748 174.700 -0.939 0.000 1.082 316 T CA -1.021 60.808 62.100 -0.451 0.000 1.009 316 T CB 1.380 70.109 68.868 -0.231 0.000 1.234 316 T HN 0.648 nan 8.240 nan 0.000 0.526 317 E N 0.266 119.726 120.200 -1.234 0.000 2.422 317 E HA 0.134 4.486 4.350 0.004 0.000 0.260 317 E C -1.294 175.163 176.600 -0.238 0.000 1.108 317 E CA -0.735 55.151 56.400 -0.858 0.000 0.943 317 E CB 0.264 29.775 29.700 -0.315 0.000 0.961 317 E HN 0.634 nan 8.360 nan 0.000 0.443 318 Y N 2.442 122.647 120.300 -0.158 0.000 2.331 318 Y HA 0.265 4.817 4.550 0.004 0.000 0.338 318 Y C -0.777 175.100 175.900 -0.039 0.000 0.976 318 Y CA -1.277 56.776 58.100 -0.079 0.000 1.137 318 Y CB 1.177 39.608 38.460 -0.050 0.000 1.172 318 Y HN 0.447 nan 8.280 nan 0.000 0.478 319 M N 5.810 125.059 119.600 -0.586 0.000 2.080 319 M HA 0.185 4.667 4.480 0.004 0.000 0.350 319 M C 0.720 176.570 176.300 -0.751 0.000 1.173 319 M CA -0.345 54.674 55.300 -0.468 0.000 1.052 319 M CB 1.229 33.666 32.600 -0.272 0.000 1.577 319 M HN 0.753 nan 8.290 nan 0.000 0.455 320 E N 1.762 121.661 120.200 -0.501 0.000 2.070 320 E HA -0.176 4.176 4.350 0.004 0.000 0.197 320 E C 0.873 177.346 176.600 -0.210 0.000 1.004 320 E CA 1.513 57.731 56.400 -0.304 0.000 0.805 320 E CB -0.070 29.593 29.700 -0.062 0.000 0.744 320 E HN 0.540 nan 8.360 nan 0.000 0.451 321 N N 0.604 119.172 118.700 -0.219 0.000 2.434 321 N HA 0.081 4.823 4.740 0.004 0.000 0.196 321 N C 0.691 176.133 175.510 -0.113 0.000 1.183 321 N CA 0.847 53.791 53.050 -0.176 0.000 0.849 321 N CB 0.413 38.649 38.487 -0.419 0.000 0.992 321 N HN 0.239 nan 8.380 nan 0.000 0.460 322 G N 0.811 109.523 108.800 -0.146 0.000 2.569 322 G HA2 -0.309 3.653 3.960 0.004 0.000 0.259 322 G HA3 -0.309 3.653 3.960 0.004 0.000 0.259 322 G C -0.107 174.779 174.900 -0.022 0.000 1.263 322 G CA 0.109 45.160 45.100 -0.082 0.000 0.928 322 G HN 0.483 nan 8.290 nan 0.000 0.572 323 S N -0.350 115.368 115.700 0.031 0.000 2.565 323 S HA 0.489 4.961 4.470 0.004 0.000 0.274 323 S C 1.432 176.109 174.600 0.129 0.000 1.309 323 S CA 0.293 58.551 58.200 0.097 0.000 1.043 323 S CB 1.735 64.993 63.200 0.097 0.000 0.939 323 S HN 1.827 nan 8.310 nan 0.000 0.504 324 L N 3.998 125.301 121.223 0.133 0.000 2.079 324 L HA -0.045 4.297 4.340 0.004 0.000 0.210 324 L C 2.369 179.352 176.870 0.189 0.000 1.081 324 L CA 1.718 56.664 54.840 0.176 0.000 0.752 324 L CB -0.793 41.341 42.059 0.125 0.000 0.896 324 L HN 0.756 nan 8.230 nan 0.000 0.433 325 V N -0.461 119.539 119.914 0.144 0.000 2.407 325 V HA -0.262 3.860 4.120 0.004 0.000 0.248 325 V C 2.053 178.215 176.094 0.113 0.000 1.055 325 V CA 2.338 64.715 62.300 0.127 0.000 1.049 325 V CB -0.430 31.464 31.823 0.119 0.000 0.662 325 V HN 0.557 nan 8.190 nan 0.000 0.455 326 D N -0.922 119.546 120.400 0.114 0.000 2.183 326 D HA -0.102 4.540 4.640 0.004 0.000 0.205 326 D C 1.837 178.209 176.300 0.119 0.000 0.962 326 D CA 1.131 55.187 54.000 0.092 0.000 0.849 326 D CB -0.237 40.606 40.800 0.071 0.000 0.978 326 D HN 0.529 nan 8.370 nan 0.000 0.488 327 F N 1.837 121.803 119.950 0.026 0.000 2.171 327 F HA -0.093 4.436 4.527 0.004 0.000 0.300 327 F C 1.969 177.798 175.800 0.048 0.000 1.090 327 F CA 0.976 58.992 58.000 0.027 0.000 1.293 327 F CB -0.379 38.633 39.000 0.020 0.000 1.013 327 F HN -0.145 nan 8.300 nan 0.000 0.486 328 L N -0.050 121.137 121.223 -0.060 0.000 2.549 328 L HA -0.166 4.177 4.340 0.004 0.000 0.230 328 L C 1.602 178.419 176.870 -0.089 0.000 1.162 328 L CA 1.180 55.973 54.840 -0.078 0.000 0.834 328 L CB -0.516 41.606 42.059 0.105 0.000 0.947 328 L HN 0.137 nan 8.230 nan 0.000 0.452 329 K N -1.058 119.281 120.400 -0.102 0.000 2.358 329 K HA 0.089 4.411 4.320 0.004 0.000 0.200 329 K C 0.853 177.378 176.600 -0.125 0.000 1.030 329 K CA -0.023 56.211 56.287 -0.088 0.000 1.097 329 K CB 0.497 32.982 32.500 -0.025 0.000 0.862 329 K HN 0.262 nan 8.250 nan 0.000 0.534 330 T N -1.358 113.081 114.554 -0.191 0.000 2.788 330 T HA 0.153 4.505 4.350 0.004 0.000 0.287 330 T C -1.990 172.603 174.700 -0.178 0.000 1.007 330 T CA -1.599 60.410 62.100 -0.152 0.000 1.005 330 T CB 1.049 69.839 68.868 -0.129 0.000 1.012 330 T HN -0.261 nan 8.240 nan 0.000 0.530 331 P HA -0.043 nan 4.420 nan 0.000 0.219 331 P C 1.530 178.756 177.300 -0.123 0.000 1.146 331 P CA 0.853 63.892 63.100 -0.101 0.000 0.808 331 P CB -0.016 31.652 31.700 -0.053 0.000 0.779 332 S N -0.600 115.014 115.700 -0.144 0.000 2.325 332 S HA -0.033 4.439 4.470 0.004 0.000 0.214 332 S C 2.271 176.705 174.600 -0.276 0.000 1.031 332 S CA 1.360 59.481 58.200 -0.133 0.000 0.972 332 S CB -1.571 61.620 63.200 -0.016 0.000 0.908 332 S HN 0.221 nan 8.310 nan 0.000 0.453 333 G N 2.793 111.201 108.800 -0.653 0.000 2.513 333 G HA2 -0.215 3.748 3.960 0.004 0.000 0.219 333 G HA3 -0.215 3.748 3.960 0.004 0.000 0.219 333 G C 1.278 176.010 174.900 -0.280 0.000 1.160 333 G CA 0.912 45.587 45.100 -0.707 0.000 0.767 333 G HN 0.366 nan 8.290 nan 0.000 0.571 334 I N 0.786 121.155 120.570 -0.336 0.000 2.264 334 I HA -0.121 4.052 4.170 0.004 0.000 0.248 334 I C 2.364 178.233 176.117 -0.413 0.000 1.111 334 I CA 1.376 62.380 61.300 -0.493 0.000 1.382 334 I CB -0.618 37.185 38.000 -0.328 0.000 1.060 334 I HN 0.236 nan 8.210 nan 0.000 0.418 335 K N 0.327 120.609 120.400 -0.197 0.000 2.487 335 K HA 0.129 4.451 4.320 0.004 0.000 0.192 335 K C 0.497 177.097 176.600 0.001 0.000 1.027 335 K CA -0.124 56.110 56.287 -0.089 0.000 1.054 335 K CB 0.076 32.540 32.500 -0.060 0.000 0.824 335 K HN 0.242 nan 8.250 nan 0.000 0.510 336 L N 2.465 123.725 121.223 0.061 0.000 2.455 336 L HA 0.007 4.350 4.340 0.004 0.000 0.272 336 L C 0.965 177.917 176.870 0.136 0.000 1.174 336 L CA -0.194 54.718 54.840 0.120 0.000 0.869 336 L CB 0.308 42.458 42.059 0.153 0.000 1.130 336 L HN 0.202 nan 8.230 nan 0.000 0.474 337 T N -0.451 114.157 114.554 0.090 0.000 2.813 337 T HA 0.080 4.432 4.350 0.004 0.000 0.297 337 T C 1.088 175.826 174.700 0.064 0.000 1.036 337 T CA -0.706 61.441 62.100 0.078 0.000 1.044 337 T CB 1.232 70.142 68.868 0.070 0.000 0.993 337 T HN 0.480 nan 8.240 nan 0.000 0.535 338 I N 1.202 121.804 120.570 0.053 0.000 2.454 338 I HA -0.079 4.093 4.170 0.004 0.000 0.254 338 I C 2.069 178.221 176.117 0.059 0.000 1.156 338 I CA 1.214 62.534 61.300 0.034 0.000 1.433 338 I CB -0.999 37.015 38.000 0.025 0.000 1.082 338 I HN 0.832 nan 8.210 nan 0.000 0.432 339 N N 0.548 119.304 118.700 0.093 0.000 2.142 339 N HA -0.258 4.485 4.740 0.004 0.000 0.186 339 N C 1.908 177.457 175.510 0.065 0.000 1.023 339 N CA 1.486 54.635 53.050 0.166 0.000 0.852 339 N CB -0.186 38.429 38.487 0.214 0.000 0.998 339 N HN 0.165 nan 8.380 nan 0.000 0.424 340 K N -0.034 120.381 120.400 0.025 0.000 2.103 340 K HA 0.044 4.366 4.320 0.004 0.000 0.204 340 K C 1.592 178.147 176.600 -0.075 0.000 1.052 340 K CA 0.814 57.075 56.287 -0.045 0.000 0.945 340 K CB -0.495 32.023 32.500 0.029 0.000 0.722 340 K HN 0.105 nan 8.250 nan 0.000 0.443 341 L N 0.820 122.025 121.223 -0.030 0.000 2.046 341 L HA -0.061 4.281 4.340 0.004 0.000 0.208 341 L C 2.184 179.024 176.870 -0.050 0.000 1.077 341 L CA 1.497 56.311 54.840 -0.043 0.000 0.747 341 L CB -1.019 41.000 42.059 -0.068 0.000 0.896 341 L HN 0.197 nan 8.230 nan 0.000 0.432 342 L N -0.686 120.520 121.223 -0.028 0.000 2.046 342 L HA -0.239 4.104 4.340 0.004 0.000 0.208 342 L C 2.330 179.135 176.870 -0.107 0.000 1.077 342 L CA 1.355 56.206 54.840 0.017 0.000 0.747 342 L CB -0.561 41.586 42.059 0.147 0.000 0.896 342 L HN 0.308 nan 8.230 nan 0.000 0.432 343 D N 0.588 120.762 120.400 -0.378 0.000 2.108 343 D HA -0.263 4.379 4.640 0.004 0.000 0.190 343 D C 2.255 178.396 176.300 -0.265 0.000 0.995 343 D CA 1.929 55.527 54.000 -0.669 0.000 0.834 343 D CB -0.143 40.102 40.800 -0.926 0.000 0.967 343 D HN 0.155 nan 8.370 nan 0.000 0.446 344 M N 0.106 119.606 119.600 -0.166 0.000 2.143 344 M HA -0.203 4.280 4.480 0.004 0.000 0.258 344 M C 2.383 178.682 176.300 -0.002 0.000 1.071 344 M CA 1.813 57.074 55.300 -0.065 0.000 1.088 344 M CB -0.390 32.194 32.600 -0.026 0.000 1.360 344 M HN 0.176 nan 8.290 nan 0.000 0.404 345 A N 0.374 123.203 122.820 0.014 0.000 1.902 345 A HA -0.063 4.260 4.320 0.004 0.000 0.217 345 A C 2.400 180.106 177.584 0.204 0.000 1.181 345 A CA 1.989 54.093 52.037 0.111 0.000 0.623 345 A CB -0.912 18.135 19.000 0.078 0.000 0.818 345 A HN 0.513 nan 8.150 nan 0.000 0.443 346 A N -0.831 122.047 122.820 0.096 0.000 1.898 346 A HA -0.198 4.125 4.320 0.004 0.000 0.216 346 A C 2.121 179.732 177.584 0.046 0.000 1.181 346 A CA 1.594 53.675 52.037 0.074 0.000 0.620 346 A CB -0.619 18.407 19.000 0.044 0.000 0.819 346 A HN 0.639 nan 8.150 nan 0.000 0.442 347 Q N -0.529 119.281 119.800 0.016 0.000 2.077 347 Q HA -0.195 4.147 4.340 0.004 0.000 0.206 347 Q C 2.066 178.069 176.000 0.005 0.000 0.989 347 Q CA 1.839 57.644 55.803 0.003 0.000 0.853 347 Q CB -0.390 28.337 28.738 -0.019 0.000 0.907 347 Q HN 0.758 nan 8.270 nan 0.000 0.418 348 I N 0.341 120.941 120.570 0.051 0.000 2.252 348 I HA -0.250 3.922 4.170 0.004 0.000 0.245 348 I C 2.416 178.515 176.117 -0.029 0.000 1.102 348 I CA 0.845 62.181 61.300 0.059 0.000 1.385 348 I CB -0.397 37.724 38.000 0.201 0.000 1.064 348 I HN 0.154 nan 8.210 nan 0.000 0.414 349 A N 0.216 123.036 122.820 -0.000 0.000 1.940 349 A HA -0.274 4.048 4.320 0.004 0.000 0.219 349 A C 2.302 179.793 177.584 -0.155 0.000 1.176 349 A CA 1.948 53.864 52.037 -0.203 0.000 0.631 349 A CB -0.619 18.314 19.000 -0.110 0.000 0.814 349 A HN 0.498 nan 8.150 nan 0.000 0.446 350 E N -0.667 119.486 120.200 -0.079 0.000 2.051 350 E HA -0.123 4.229 4.350 0.004 0.000 0.192 350 E C 2.096 178.607 176.600 -0.149 0.000 0.991 350 E CA 1.017 57.380 56.400 -0.063 0.000 0.799 350 E CB -0.399 29.295 29.700 -0.010 0.000 0.748 350 E HN 0.526 nan 8.360 nan 0.000 0.449 351 G N 0.656 109.340 108.800 -0.192 0.000 2.422 351 G HA2 -0.222 3.740 3.960 0.004 0.000 0.218 351 G HA3 -0.222 3.740 3.960 0.004 0.000 0.218 351 G C 1.471 176.225 174.900 -0.244 0.000 1.146 351 G CA 0.666 45.609 45.100 -0.263 0.000 0.769 351 G HN 0.166 nan 8.290 nan 0.000 0.547 352 M N 1.158 120.512 119.600 -0.411 0.000 2.229 352 M HA 0.146 4.628 4.480 0.004 0.000 0.264 352 M C 2.932 178.927 176.300 -0.510 0.000 1.063 352 M CA 0.868 55.708 55.300 -0.766 0.000 1.114 352 M CB -1.126 30.331 32.600 -1.905 0.000 1.387 352 M HN 0.313 nan 8.290 nan 0.000 0.420 353 A N -0.276 122.404 122.820 -0.232 0.000 1.933 353 A HA -0.197 4.125 4.320 0.004 0.000 0.218 353 A C 2.112 179.708 177.584 0.020 0.000 1.175 353 A CA 1.326 53.366 52.037 0.005 0.000 0.628 353 A CB -0.998 18.030 19.000 0.047 0.000 0.814 353 A HN 0.428 nan 8.150 nan 0.000 0.444 354 F N 0.638 120.484 119.950 -0.173 0.000 2.075 354 F HA -0.143 4.386 4.527 0.002 0.000 0.297 354 F C 1.981 177.737 175.800 -0.074 0.000 1.113 354 F CA 1.656 59.572 58.000 -0.141 0.000 1.218 354 F CB -0.364 38.421 39.000 -0.359 0.000 0.984 354 F HN 0.171 nan 8.300 nan 0.000 0.472 355 I N 0.444 120.959 120.570 -0.093 0.000 2.194 355 I HA -0.353 3.819 4.170 0.004 0.000 0.246 355 I C 2.529 178.597 176.117 -0.083 0.000 1.093 355 I CA 2.065 63.312 61.300 -0.089 0.000 1.355 355 I CB -0.594 37.436 38.000 0.049 0.000 1.046 355 I HN 0.362 nan 8.210 nan 0.000 0.413 356 E N 0.819 120.994 120.200 -0.041 0.000 2.051 356 E HA -0.295 4.057 4.350 0.004 0.000 0.192 356 E C 2.178 178.765 176.600 -0.021 0.000 0.991 356 E CA 1.308 57.736 56.400 0.045 0.000 0.799 356 E CB -0.090 29.715 29.700 0.174 0.000 0.748 356 E HN 0.301 nan 8.360 nan 0.000 0.449 357 E N 0.405 120.560 120.200 -0.075 0.000 2.204 357 E HA -0.183 4.169 4.350 0.004 0.000 0.195 357 E C 1.535 178.044 176.600 -0.151 0.000 0.990 357 E CA 0.738 57.084 56.400 -0.090 0.000 0.821 357 E CB 0.124 29.781 29.700 -0.072 0.000 0.750 357 E HN 0.115 nan 8.360 nan 0.000 0.477 358 R N 0.748 121.092 120.500 -0.261 0.000 2.310 358 R HA 0.075 4.417 4.340 0.004 0.000 0.202 358 R C 0.241 176.490 176.300 -0.084 0.000 0.933 358 R CA -0.019 55.939 56.100 -0.236 0.000 1.054 358 R CB -0.590 29.456 30.300 -0.422 0.000 0.985 358 R HN 0.122 nan 8.270 nan 0.000 0.489 359 N N -0.097 118.580 118.700 -0.038 0.000 2.780 359 N HA -0.252 4.490 4.740 0.004 0.000 0.248 359 N C -0.796 174.752 175.510 0.063 0.000 1.102 359 N CA 0.761 53.818 53.050 0.010 0.000 0.697 359 N CB -1.695 36.794 38.487 0.003 0.000 1.028 359 N HN 0.334 nan 8.380 nan 0.000 0.554 360 Y N 0.455 120.710 120.300 -0.075 0.000 2.519 360 Y HA 0.750 5.302 4.550 0.003 0.000 0.324 360 Y C 0.114 176.009 175.900 -0.008 0.000 1.214 360 Y CA -0.952 57.113 58.100 -0.059 0.000 1.260 360 Y CB 1.002 39.406 38.460 -0.093 0.000 1.311 360 Y HN 0.089 nan 8.280 nan 0.000 0.505 361 I N 4.167 124.114 120.570 -1.039 0.000 2.500 361 I HA 0.137 4.310 4.170 0.004 0.000 0.286 361 I C 0.533 176.148 176.117 -0.836 0.000 1.063 361 I CA -0.650 60.289 61.300 -0.602 0.000 1.062 361 I CB 1.616 39.442 38.000 -0.290 0.000 1.223 361 I HN 0.765 nan 8.210 nan 0.000 0.435 362 H N 6.587 125.425 119.070 -0.387 0.000 2.321 362 H HA -0.007 4.551 4.556 0.003 0.000 0.300 362 H C 1.340 176.598 175.328 -0.116 0.000 1.087 362 H CA 2.190 58.138 56.048 -0.166 0.000 1.319 362 H CB 0.459 30.215 29.762 -0.010 0.000 1.379 362 H HN 0.662 nan 8.280 nan 0.000 0.501 363 R N -1.174 119.421 120.500 0.159 0.000 3.769 363 R HA -0.168 4.175 4.340 0.004 0.000 0.443 363 R C -0.339 176.109 176.300 0.246 0.000 0.647 363 R CA 1.457 57.644 56.100 0.144 0.000 1.563 363 R CB -1.285 28.911 30.300 -0.174 0.000 2.174 363 R HN 0.341 nan 8.270 nan 0.000 0.403 364 D N 0.342 120.997 120.400 0.425 0.000 2.992 364 D HA 0.129 4.771 4.640 0.004 0.000 0.372 364 D C -1.151 175.220 176.300 0.118 0.000 1.374 364 D CA -0.340 53.813 54.000 0.256 0.000 0.769 364 D CB 0.293 41.181 40.800 0.147 0.000 1.215 364 D HN 0.025 nan 8.370 nan 0.000 0.473 365 L N 2.762 123.979 121.223 -0.011 0.000 2.530 365 L HA 0.309 4.651 4.340 0.004 0.000 0.273 365 L C 0.110 176.955 176.870 -0.041 0.000 1.141 365 L CA 0.702 55.385 54.840 -0.261 0.000 0.905 365 L CB -0.280 41.725 42.059 -0.090 0.000 1.202 365 L HN 0.262 nan 8.230 nan 0.000 0.473 366 R N 3.747 124.176 120.500 -0.118 0.000 2.712 366 R HA 0.629 4.972 4.340 0.004 0.000 0.272 366 R C 0.084 176.375 176.300 -0.014 0.000 1.032 366 R CA -0.336 55.719 56.100 -0.075 0.000 0.874 366 R CB 0.487 30.425 30.300 -0.603 0.000 1.256 366 R HN 0.325 nan 8.270 nan 0.000 0.468 367 A N 0.907 123.783 122.820 0.095 0.000 2.084 367 A HA -0.110 4.212 4.320 0.004 0.000 0.221 367 A C 1.998 179.636 177.584 0.090 0.000 1.161 367 A CA 2.072 54.169 52.037 0.101 0.000 0.653 367 A CB -0.735 18.353 19.000 0.147 0.000 0.802 367 A HN 0.835 nan 8.150 nan 0.000 0.457 368 A N -0.712 122.139 122.820 0.052 0.000 2.119 368 A HA -0.031 4.291 4.320 0.004 0.000 0.217 368 A C 1.504 179.234 177.584 0.245 0.000 1.153 368 A CA 1.129 53.229 52.037 0.105 0.000 0.692 368 A CB -0.218 18.795 19.000 0.022 0.000 0.799 368 A HN 0.459 nan 8.150 nan 0.000 0.458 369 N N 0.040 118.798 118.700 0.097 0.000 2.273 369 N HA 0.213 4.955 4.740 0.004 0.000 0.231 369 N C -0.761 174.700 175.510 -0.082 0.000 1.134 369 N CA 0.132 53.157 53.050 -0.041 0.000 0.856 369 N CB 0.577 39.000 38.487 -0.107 0.000 1.068 369 N HN 0.213 nan 8.380 nan 0.000 0.510 370 I N 1.494 122.089 120.570 0.042 0.000 2.404 370 I HA 0.377 4.549 4.170 0.004 0.000 0.293 370 I C 0.171 176.329 176.117 0.068 0.000 0.992 370 I CA -0.597 60.715 61.300 0.020 0.000 1.149 370 I CB 1.803 39.820 38.000 0.029 0.000 1.315 370 I HN -0.228 nan 8.210 nan 0.000 0.446 371 L N 5.813 127.050 121.223 0.024 0.000 2.331 371 L HA 0.634 4.976 4.340 0.004 0.000 0.275 371 L C -0.482 176.347 176.870 -0.069 0.000 1.022 371 L CA -0.940 53.904 54.840 0.008 0.000 0.812 371 L CB 2.227 44.289 42.059 0.005 0.000 1.257 371 L HN 0.205 nan 8.230 nan 0.000 0.435 372 V N 1.014 120.846 119.914 -0.137 0.000 2.495 372 V HA 0.413 4.536 4.120 0.004 0.000 0.298 372 V C 0.197 176.132 176.094 -0.266 0.000 1.031 372 V CA -0.601 61.551 62.300 -0.245 0.000 0.871 372 V CB 1.764 33.310 31.823 -0.461 0.000 0.988 372 V HN 0.918 nan 8.190 nan 0.000 0.432 373 S N 2.083 117.648 115.700 -0.224 0.000 2.707 373 S HA 0.220 4.692 4.470 0.004 0.000 0.276 373 S C 0.964 175.450 174.600 -0.190 0.000 1.179 373 S CA -0.029 58.063 58.200 -0.179 0.000 0.992 373 S CB 1.094 64.227 63.200 -0.111 0.000 1.030 373 S HN 0.862 nan 8.310 nan 0.000 0.554 374 D N -0.057 120.273 120.400 -0.118 0.000 2.310 374 D HA -0.143 4.499 4.640 0.004 0.000 0.212 374 D C 1.386 177.648 176.300 -0.063 0.000 0.965 374 D CA 1.513 55.465 54.000 -0.080 0.000 0.879 374 D CB -0.841 39.948 40.800 -0.018 0.000 0.921 374 D HN 0.691 nan 8.370 nan 0.000 0.510 375 T N -1.517 113.000 114.554 -0.061 0.000 3.206 375 T HA 0.293 4.645 4.350 0.004 0.000 0.253 375 T C 1.197 175.863 174.700 -0.057 0.000 1.042 375 T CA -0.486 61.592 62.100 -0.037 0.000 0.931 375 T CB -0.766 68.090 68.868 -0.020 0.000 1.029 375 T HN 0.264 nan 8.240 nan 0.000 0.564 376 L N 1.100 122.251 121.223 -0.120 0.000 3.597 376 L HA -0.177 4.165 4.340 0.004 0.000 0.440 376 L C 0.314 177.119 176.870 -0.109 0.000 1.277 376 L CA 0.300 55.050 54.840 -0.151 0.000 0.852 376 L CB -2.957 39.072 42.059 -0.051 0.000 1.708 376 L HN 0.699 nan 8.230 nan 0.000 0.885 377 S N -2.050 113.583 115.700 -0.110 0.000 2.621 377 S HA 0.810 5.282 4.470 0.004 0.000 0.302 377 S C -0.078 174.468 174.600 -0.090 0.000 1.093 377 S CA -0.776 57.377 58.200 -0.078 0.000 1.017 377 S CB 2.667 65.835 63.200 -0.053 0.000 1.077 377 S HN 0.270 nan 8.310 nan 0.000 0.517 378 C N 0.834 120.097 119.300 -0.062 0.000 2.562 378 C HA 0.792 5.254 4.460 0.004 0.000 0.332 378 C C -0.156 174.808 174.990 -0.044 0.000 1.201 378 C CA -0.800 58.184 59.018 -0.055 0.000 1.803 378 C CB 1.047 28.769 27.740 -0.031 0.000 2.328 378 C HN 0.933 nan 8.230 nan 0.000 0.500 379 K N 1.646 122.018 120.400 -0.047 0.000 2.513 379 K HA 0.508 4.830 4.320 0.004 0.000 0.251 379 K C -1.110 175.459 176.600 -0.052 0.000 0.939 379 K CA -0.485 55.774 56.287 -0.046 0.000 0.793 379 K CB 1.501 33.971 32.500 -0.050 0.000 1.241 379 K HN 0.464 nan 8.250 nan 0.000 0.431 380 I N 2.414 122.951 120.570 -0.054 0.000 2.588 380 I HA 0.305 4.477 4.170 0.004 0.000 0.283 380 I C 0.558 176.635 176.117 -0.068 0.000 1.119 380 I CA 0.263 61.532 61.300 -0.050 0.000 1.419 380 I CB 0.528 38.518 38.000 -0.016 0.000 1.394 380 I HN 0.783 nan 8.210 nan 0.000 0.562 381 A N 4.955 127.704 122.820 -0.119 0.000 2.524 381 A HA 0.758 5.080 4.320 0.004 0.000 0.289 381 A C -1.397 176.003 177.584 -0.305 0.000 1.248 381 A CA -0.396 51.468 52.037 -0.288 0.000 0.712 381 A CB 2.075 20.755 19.000 -0.534 0.000 1.312 381 A HN 0.604 nan 8.150 nan 0.000 0.441 382 D N -0.981 119.090 120.400 -0.549 0.000 2.452 382 D HA 0.406 5.048 4.640 0.004 0.000 0.226 382 D C -1.263 174.802 176.300 -0.391 0.000 1.366 382 D CA -0.304 53.449 54.000 -0.411 0.000 0.986 382 D CB 0.340 40.947 40.800 -0.321 0.000 1.420 382 D HN 0.165 nan 8.370 nan 0.000 0.583 383 F N 1.823 121.775 119.950 0.004 0.000 2.773 383 F HA 0.345 4.874 4.527 0.004 0.000 0.304 383 F C 1.888 177.694 175.800 0.010 0.000 1.129 383 F CA 0.046 58.048 58.000 0.003 0.000 1.378 383 F CB -0.041 38.965 39.000 0.010 0.000 1.095 383 F HN 0.603 nan 8.300 nan 0.000 0.565 384 G N 2.362 111.217 108.800 0.091 0.000 2.354 384 G HA2 -0.227 3.735 3.960 0.004 0.000 0.278 384 G HA3 -0.227 3.735 3.960 0.004 0.000 0.278 384 G C -0.176 174.794 174.900 0.117 0.000 0.953 384 G CA 0.539 45.672 45.100 0.055 0.000 1.346 384 G HN 0.534 nan 8.290 nan 0.000 0.467 404 I N -0.401 120.283 120.570 0.190 0.000 4.653 404 I HA -0.526 3.646 4.170 0.004 0.000 0.052 404 I C 1.940 178.173 176.117 0.193 0.000 0.622 404 I CA 2.158 63.538 61.300 0.134 0.000 0.752 404 I CB -1.411 36.615 38.000 0.044 0.000 0.697 404 I HN 0.285 nan 8.210 nan 0.000 0.161 405 K N -0.652 119.881 120.400 0.223 0.000 2.304 405 K HA -0.210 4.112 4.320 0.004 0.000 0.204 405 K C 1.720 178.428 176.600 0.179 0.000 1.044 405 K CA 2.209 58.579 56.287 0.138 0.000 0.932 405 K CB -0.174 32.284 32.500 -0.071 0.000 0.735 405 K HN 0.625 nan 8.250 nan 0.000 0.468 406 W N 0.504 121.962 121.300 0.263 0.000 2.871 406 W HA 0.102 4.764 4.660 0.003 0.000 0.340 406 W C -0.011 176.705 176.519 0.328 0.000 1.058 406 W CA -0.236 57.305 57.345 0.326 0.000 1.633 406 W CB 0.560 30.172 29.460 0.253 0.000 1.067 406 W HN -0.199 nan 8.180 nan 0.000 0.554 407 T N 1.776 116.562 114.554 0.385 0.000 2.817 407 T HA 0.490 4.842 4.350 0.004 0.000 0.293 407 T C 0.406 174.917 174.700 -0.316 0.000 0.964 407 T CA -0.221 61.936 62.100 0.096 0.000 1.085 407 T CB 1.975 70.896 68.868 0.089 0.000 0.921 407 T HN -0.020 nan 8.240 nan 0.000 0.502 408 A N 5.223 127.638 122.820 -0.676 0.000 2.386 408 A HA 0.437 4.759 4.320 0.004 0.000 0.248 408 A C -1.142 175.926 177.584 -0.859 0.000 1.082 408 A CA -1.379 49.826 52.037 -1.387 0.000 0.789 408 A CB -0.114 18.292 19.000 -0.991 0.000 1.025 408 A HN 0.521 nan 8.150 nan 0.000 0.490 409 P HA -0.270 nan 4.420 nan 0.000 0.217 409 P C 1.422 178.466 177.300 -0.426 0.000 1.162 409 P CA 1.936 64.728 63.100 -0.514 0.000 0.901 409 P CB 0.059 31.510 31.700 -0.416 0.000 0.793 410 E N -0.047 119.941 120.200 -0.353 0.000 2.204 410 E HA -0.168 4.185 4.350 0.004 0.000 0.195 410 E C 1.827 178.264 176.600 -0.271 0.000 0.990 410 E CA 1.747 58.023 56.400 -0.208 0.000 0.821 410 E CB -1.050 28.632 29.700 -0.031 0.000 0.750 410 E HN 0.185 nan 8.360 nan 0.000 0.477 411 A N 1.821 124.372 122.820 -0.447 0.000 1.874 411 A HA 0.026 4.348 4.320 0.004 0.000 0.214 411 A C 2.434 179.767 177.584 -0.418 0.000 1.189 411 A CA 1.004 52.636 52.037 -0.675 0.000 0.615 411 A CB -0.581 17.686 19.000 -1.221 0.000 0.830 411 A HN 0.214 nan 8.150 nan 0.000 0.443 412 I N 0.225 120.583 120.570 -0.354 0.000 2.163 412 I HA -0.323 3.849 4.170 0.004 0.000 0.243 412 I C 2.085 178.066 176.117 -0.226 0.000 1.085 412 I CA 1.947 63.118 61.300 -0.215 0.000 1.347 412 I CB -0.534 37.337 38.000 -0.215 0.000 1.044 412 I HN 0.453 nan 8.210 nan 0.000 0.408 413 N N -1.018 117.452 118.700 -0.383 0.000 2.376 413 N HA -0.105 4.637 4.740 0.004 0.000 0.177 413 N C 0.793 175.948 175.510 -0.592 0.000 1.024 413 N CA 0.776 53.491 53.050 -0.558 0.000 0.893 413 N CB 0.221 38.205 38.487 -0.837 0.000 0.980 413 N HN 0.301 nan 8.380 nan 0.000 0.439 414 Y N -1.170 119.082 120.300 -0.080 0.000 2.563 414 Y HA 0.359 4.911 4.550 0.004 0.000 0.250 414 Y C 1.417 177.311 175.900 -0.010 0.000 1.126 414 Y CA -0.494 57.578 58.100 -0.047 0.000 1.231 414 Y CB 0.440 38.864 38.460 -0.059 0.000 1.288 414 Y HN -0.041 nan 8.280 nan 0.000 0.537 415 G N 1.386 110.244 108.800 0.097 0.000 2.168 415 G HA2 -0.312 3.650 3.960 0.004 0.000 0.257 415 G HA3 -0.312 3.650 3.960 0.004 0.000 0.257 415 G C 0.279 175.340 174.900 0.267 0.000 0.997 415 G CA 0.711 45.949 45.100 0.231 0.000 0.708 415 G HN 0.448 nan 8.290 nan 0.000 0.520 416 T N -1.048 113.548 114.554 0.071 0.000 2.794 416 T HA 0.647 4.999 4.350 0.004 0.000 0.304 416 T C -0.144 174.506 174.700 -0.083 0.000 0.973 416 T CA -0.753 61.388 62.100 0.069 0.000 0.972 416 T CB 0.480 69.378 68.868 0.050 0.000 0.952 416 T HN 0.222 nan 8.240 nan 0.000 0.509 417 F N 2.934 122.888 119.950 0.006 0.000 2.420 417 F HA 0.654 5.183 4.527 0.003 0.000 0.342 417 F C 1.241 177.038 175.800 -0.005 0.000 1.113 417 F CA -0.510 57.490 58.000 0.001 0.000 1.059 417 F CB 1.937 40.931 39.000 -0.010 0.000 1.128 417 F HN 0.841 nan 8.300 nan 0.000 0.475 418 T N -0.591 114.045 114.554 0.137 0.000 2.681 418 T HA 0.354 4.707 4.350 0.004 0.000 0.296 418 T C 0.310 175.076 174.700 0.110 0.000 1.157 418 T CA -0.613 61.541 62.100 0.089 0.000 1.025 418 T CB 0.960 69.858 68.868 0.050 0.000 1.441 418 T HN 0.355 nan 8.240 nan 0.000 0.504 419 I N 0.682 121.311 120.570 0.099 0.000 2.830 419 I HA 0.115 4.287 4.170 0.004 0.000 0.263 419 I C 1.853 178.061 176.117 0.152 0.000 1.230 419 I CA 1.208 62.608 61.300 0.168 0.000 1.480 419 I CB -0.511 37.589 38.000 0.167 0.000 1.095 419 I HN 0.477 nan 8.210 nan 0.000 0.455 420 K N 0.249 120.698 120.400 0.083 0.000 2.155 420 K HA 0.045 4.367 4.320 0.004 0.000 0.203 420 K C 2.234 178.910 176.600 0.126 0.000 1.052 420 K CA 1.367 57.688 56.287 0.056 0.000 0.948 420 K CB -0.650 31.871 32.500 0.035 0.000 0.728 420 K HN 0.516 nan 8.250 nan 0.000 0.448 421 S N 0.873 116.645 115.700 0.120 0.000 2.461 421 S HA -0.062 4.410 4.470 0.004 0.000 0.228 421 S C 1.389 176.157 174.600 0.281 0.000 1.005 421 S CA 0.759 59.035 58.200 0.126 0.000 0.942 421 S CB -0.020 63.147 63.200 -0.055 0.000 0.776 421 S HN 0.098 nan 8.310 nan 0.000 0.514 422 D N 1.787 122.370 120.400 0.304 0.000 2.149 422 D HA 0.021 4.663 4.640 0.004 0.000 0.201 422 D C 2.059 178.670 176.300 0.519 0.000 0.972 422 D CA 0.684 54.936 54.000 0.421 0.000 0.835 422 D CB -0.396 40.677 40.800 0.455 0.000 0.966 422 D HN 0.290 nan 8.370 nan 0.000 0.476 423 V N 0.945 121.044 119.914 0.307 0.000 2.343 423 V HA -0.202 3.920 4.120 0.004 0.000 0.247 423 V C 2.164 178.448 176.094 0.316 0.000 1.051 423 V CA 1.263 63.603 62.300 0.068 0.000 1.036 423 V CB -0.431 31.248 31.823 -0.239 0.000 0.654 423 V HN 0.400 nan 8.190 nan 0.000 0.451 424 W N 0.560 121.983 121.300 0.206 0.000 2.355 424 W HA -0.192 4.470 4.660 0.003 0.000 0.309 424 W C 2.692 179.466 176.519 0.425 0.000 1.206 424 W CA 2.034 59.577 57.345 0.329 0.000 1.284 424 W CB -0.596 29.028 29.460 0.273 0.000 1.145 424 W HN 0.321 nan 8.180 nan 0.000 0.502 425 S N 0.180 116.333 115.700 0.754 0.000 2.399 425 S HA -0.233 4.239 4.470 0.004 0.000 0.231 425 S C 1.745 176.679 174.600 0.557 0.000 1.022 425 S CA 1.470 60.078 58.200 0.679 0.000 0.983 425 S CB -0.846 62.688 63.200 0.556 0.000 0.803 425 S HN 0.279 nan 8.310 nan 0.000 0.480 426 F N 2.059 122.221 119.950 0.353 0.000 2.146 426 F HA 0.093 4.623 4.527 0.005 0.000 0.298 426 F C 2.197 178.089 175.800 0.153 0.000 1.096 426 F CA 1.341 59.498 58.000 0.262 0.000 1.275 426 F CB -1.015 38.181 39.000 0.327 0.000 1.008 426 F HN 0.232 nan 8.300 nan 0.000 0.480 427 G N 1.287 110.154 108.800 0.111 0.000 2.469 427 G HA2 -0.262 3.700 3.960 0.004 0.000 0.219 427 G HA3 -0.262 3.700 3.960 0.004 0.000 0.219 427 G C 1.643 176.582 174.900 0.066 0.000 1.150 427 G CA 1.243 46.199 45.100 -0.241 0.000 0.763 427 G HN 0.357 nan 8.290 nan 0.000 0.561 428 I N 0.747 121.513 120.570 0.327 0.000 2.252 428 I HA -0.050 4.122 4.170 0.004 0.000 0.245 428 I C 2.686 178.839 176.117 0.061 0.000 1.102 428 I CA 0.620 62.012 61.300 0.154 0.000 1.385 428 I CB -1.271 36.730 38.000 0.003 0.000 1.064 428 I HN 0.191 nan 8.210 nan 0.000 0.414 429 L N 0.305 121.608 121.223 0.133 0.000 2.079 429 L HA -0.246 4.096 4.340 0.004 0.000 0.210 429 L C 2.478 179.283 176.870 -0.107 0.000 1.081 429 L CA 1.212 56.107 54.840 0.092 0.000 0.752 429 L CB -0.132 41.953 42.059 0.043 0.000 0.896 429 L HN 0.124 nan 8.230 nan 0.000 0.433 430 L N -0.037 121.015 121.223 -0.285 0.000 2.083 430 L HA -0.200 4.142 4.340 0.004 0.000 0.209 430 L C 2.829 179.623 176.870 -0.126 0.000 1.083 430 L CA 2.392 57.059 54.840 -0.289 0.000 0.752 430 L CB -1.312 40.517 42.059 -0.383 0.000 0.899 430 L HN 0.559 nan 8.230 nan 0.000 0.433 431 T N -4.347 110.169 114.554 -0.064 0.000 2.821 431 T HA -0.157 4.195 4.350 0.004 0.000 0.267 431 T C 1.676 176.348 174.700 -0.047 0.000 1.046 431 T CA 1.124 63.200 62.100 -0.041 0.000 1.139 431 T CB -0.344 68.489 68.868 -0.059 0.000 0.871 431 T HN 0.393 nan 8.240 nan 0.000 0.454 432 E N 0.950 121.140 120.200 -0.016 0.000 2.077 432 E HA -0.028 4.324 4.350 0.004 0.000 0.193 432 E C 2.201 178.794 176.600 -0.012 0.000 0.989 432 E CA 1.262 57.681 56.400 0.031 0.000 0.800 432 E CB -0.343 29.438 29.700 0.135 0.000 0.746 432 E HN 0.551 nan 8.360 nan 0.000 0.452 433 I N 0.511 121.053 120.570 -0.047 0.000 2.113 433 I HA -0.237 3.935 4.170 0.004 0.000 0.238 433 I C 2.535 178.539 176.117 -0.188 0.000 1.070 433 I CA 0.819 62.063 61.300 -0.092 0.000 1.332 433 I CB -0.267 37.679 38.000 -0.089 0.000 1.044 433 I HN 0.024 nan 8.210 nan 0.000 0.402 434 V N 0.933 120.757 119.914 -0.151 0.000 2.759 434 V HA -0.185 3.938 4.120 0.004 0.000 0.256 434 V C 2.084 178.073 176.094 -0.175 0.000 1.080 434 V CA 2.293 64.491 62.300 -0.170 0.000 1.101 434 V CB -0.622 31.149 31.823 -0.086 0.000 0.698 434 V HN 0.676 nan 8.190 nan 0.000 0.477 435 T N -3.909 110.576 114.554 -0.114 0.000 3.145 435 T HA 0.145 4.497 4.350 0.004 0.000 0.255 435 T C 0.604 175.336 174.700 0.053 0.000 1.039 435 T CA 0.018 62.104 62.100 -0.023 0.000 0.928 435 T CB -0.382 68.482 68.868 -0.006 0.000 1.029 435 T HN 0.596 nan 8.240 nan 0.000 0.554 436 H N 1.010 120.076 119.070 -0.007 0.000 2.713 436 H HA -0.196 4.363 4.556 0.004 0.000 0.311 436 H C 1.508 176.837 175.328 0.003 0.000 1.175 436 H CA 1.157 57.197 56.048 -0.013 0.000 1.143 436 H CB -1.761 27.979 29.762 -0.036 0.000 1.434 436 H HN 0.935 nan 8.280 nan 0.000 0.418 437 G N -0.234 108.617 108.800 0.086 0.000 2.176 437 G HA2 -0.315 3.648 3.960 0.004 0.000 0.232 437 G HA3 -0.315 3.648 3.960 0.004 0.000 0.232 437 G C 0.407 175.364 174.900 0.096 0.000 0.986 437 G CA 0.313 45.472 45.100 0.098 0.000 0.643 437 G HN 0.647 nan 8.290 nan 0.000 0.522 438 R N 0.364 120.906 120.500 0.071 0.000 2.643 438 R HA 0.491 4.833 4.340 0.004 0.000 0.270 438 R C 0.897 177.229 176.300 0.055 0.000 1.061 438 R CA -0.486 55.647 56.100 0.055 0.000 1.107 438 R CB 0.120 30.438 30.300 0.030 0.000 0.999 438 R HN 0.286 nan 8.270 nan 0.000 0.460 439 I N 6.583 127.190 120.570 0.062 0.000 2.648 439 I HA 0.049 4.221 4.170 0.004 0.000 0.284 439 I C -1.465 174.614 176.117 -0.063 0.000 1.153 439 I CA -1.443 59.890 61.300 0.054 0.000 1.426 439 I CB 0.648 38.702 38.000 0.091 0.000 1.381 439 I HN 0.546 nan 8.210 nan 0.000 0.571 440 P HA -0.055 nan 4.420 nan 0.000 0.270 440 P C -1.002 176.194 177.300 -0.173 0.000 1.223 440 P CA 0.009 62.893 63.100 -0.360 0.000 0.785 440 P CB 0.220 31.520 31.700 -0.666 0.000 0.923 441 Y N -2.398 117.800 120.300 -0.170 0.000 2.987 441 Y HA -0.152 4.401 4.550 0.004 0.000 0.177 441 Y C -1.815 174.036 175.900 -0.081 0.000 1.560 441 Y CA -0.264 57.760 58.100 -0.126 0.000 0.893 441 Y CB -2.931 35.444 38.460 -0.142 0.000 1.372 441 Y HN 0.399 nan 8.280 nan 0.000 0.397 442 P HA 0.160 nan 4.420 nan 0.000 0.262 442 P C 1.113 178.435 177.300 0.036 0.000 1.182 442 P CA 1.957 65.070 63.100 0.022 0.000 0.761 442 P CB 0.690 32.389 31.700 -0.002 0.000 0.795 443 G N 2.164 110.984 108.800 0.033 0.000 2.166 443 G HA2 -0.307 3.655 3.960 0.004 0.000 0.260 443 G HA3 -0.307 3.655 3.960 0.004 0.000 0.260 443 G C 0.074 174.991 174.900 0.028 0.000 0.986 443 G CA 0.075 45.191 45.100 0.027 0.000 0.683 443 G HN 0.467 nan 8.290 nan 0.000 0.527 444 M N 1.095 120.718 119.600 0.038 0.000 2.404 444 M HA 0.492 4.974 4.480 0.004 0.000 0.338 444 M C 1.049 177.348 176.300 -0.001 0.000 1.150 444 M CA -0.174 55.136 55.300 0.016 0.000 1.016 444 M CB 1.803 34.412 32.600 0.015 0.000 1.672 444 M HN 0.334 nan 8.290 nan 0.000 0.448 445 T N -1.712 112.830 114.554 -0.020 0.000 2.810 445 T HA 0.317 4.669 4.350 0.004 0.000 0.277 445 T C 0.865 175.532 174.700 -0.055 0.000 0.973 445 T CA -0.789 61.299 62.100 -0.019 0.000 0.949 445 T CB 0.651 69.511 68.868 -0.014 0.000 1.075 445 T HN 0.576 nan 8.240 nan 0.000 0.537 446 N N 1.707 120.383 118.700 -0.040 0.000 2.080 446 N HA 0.005 4.747 4.740 0.004 0.000 0.189 446 N C -0.767 174.689 175.510 -0.089 0.000 1.036 446 N CA 1.199 54.211 53.050 -0.064 0.000 0.846 446 N CB -1.556 36.920 38.487 -0.018 0.000 1.015 446 N HN 0.596 nan 8.380 nan 0.000 0.423 447 P HA -0.114 nan 4.420 nan 0.000 0.218 447 P C 1.016 178.266 177.300 -0.083 0.000 1.148 447 P CA 1.348 64.408 63.100 -0.067 0.000 0.822 447 P CB 0.058 31.731 31.700 -0.045 0.000 0.784 448 E N -0.187 119.964 120.200 -0.082 0.000 2.047 448 E HA -0.093 4.259 4.350 0.004 0.000 0.191 448 E C 2.207 178.726 176.600 -0.135 0.000 0.987 448 E CA 0.974 57.325 56.400 -0.083 0.000 0.799 448 E CB -0.588 29.077 29.700 -0.058 0.000 0.752 448 E HN 0.014 nan 8.360 nan 0.000 0.449 449 V N 1.854 121.636 119.914 -0.221 0.000 2.287 449 V HA -0.292 3.830 4.120 0.004 0.000 0.248 449 V C 2.296 178.225 176.094 -0.275 0.000 1.053 449 V CA 1.665 63.726 62.300 -0.399 0.000 1.027 449 V CB -0.482 30.947 31.823 -0.656 0.000 0.646 449 V HN 0.279 nan 8.190 nan 0.000 0.447 450 I N 0.017 120.467 120.570 -0.200 0.000 2.163 450 I HA -0.335 3.837 4.170 0.004 0.000 0.243 450 I C 3.070 179.111 176.117 -0.128 0.000 1.085 450 I CA 2.127 63.335 61.300 -0.152 0.000 1.347 450 I CB -0.988 36.938 38.000 -0.125 0.000 1.044 450 I HN 0.477 nan 8.210 nan 0.000 0.408 451 Q N 0.983 120.713 119.800 -0.116 0.000 2.084 451 Q HA -0.268 4.074 4.340 0.004 0.000 0.202 451 Q C 1.878 177.798 176.000 -0.133 0.000 0.978 451 Q CA 2.284 58.020 55.803 -0.111 0.000 0.844 451 Q CB -1.278 27.404 28.738 -0.093 0.000 0.898 451 Q HN 0.552 nan 8.270 nan 0.000 0.426 452 N N 0.307 118.940 118.700 -0.111 0.000 2.069 452 N HA -0.060 4.683 4.740 0.004 0.000 0.191 452 N C 1.723 177.196 175.510 -0.062 0.000 1.031 452 N CA 1.580 54.583 53.050 -0.079 0.000 0.852 452 N CB -0.241 38.275 38.487 0.048 0.000 1.018 452 N HN 0.540 nan 8.380 nan 0.000 0.423 453 L N 0.676 121.872 121.223 -0.044 0.000 2.083 453 L HA -0.136 4.206 4.340 0.004 0.000 0.209 453 L C 1.980 178.846 176.870 -0.007 0.000 1.083 453 L CA 1.181 56.035 54.840 0.023 0.000 0.752 453 L CB -0.406 41.675 42.059 0.036 0.000 0.899 453 L HN 0.279 nan 8.230 nan 0.000 0.433 454 E N 0.009 120.168 120.200 -0.069 0.000 2.153 454 E HA -0.182 4.170 4.350 0.004 0.000 0.194 454 E C 2.256 178.801 176.600 -0.090 0.000 0.988 454 E CA 0.756 57.111 56.400 -0.075 0.000 0.811 454 E CB 0.061 29.705 29.700 -0.093 0.000 0.746 454 E HN 0.432 nan 8.360 nan 0.000 0.466 455 R N -0.913 119.487 120.500 -0.166 0.000 2.236 455 R HA 0.004 4.346 4.340 0.004 0.000 0.208 455 R C 1.340 177.553 176.300 -0.144 0.000 1.036 455 R CA 0.696 56.647 56.100 -0.248 0.000 1.001 455 R CB 0.361 30.316 30.300 -0.575 0.000 0.896 455 R HN 0.265 nan 8.270 nan 0.000 0.464 456 G N -0.849 107.931 108.800 -0.034 0.000 2.184 456 G HA2 -0.223 3.740 3.960 0.004 0.000 0.206 456 G HA3 -0.223 3.740 3.960 0.004 0.000 0.206 456 G C -0.246 174.796 174.900 0.238 0.000 0.995 456 G CA -0.569 44.589 45.100 0.097 0.000 0.651 456 G HN 0.093 nan 8.290 nan 0.000 0.511 457 Y N 1.095 121.421 120.300 0.043 0.000 2.326 457 Y HA 0.756 5.309 4.550 0.004 0.000 0.333 457 Y C 1.200 177.126 175.900 0.043 0.000 1.240 457 Y CA -0.891 57.236 58.100 0.045 0.000 1.365 457 Y CB 0.595 39.073 38.460 0.029 0.000 1.289 457 Y HN 0.084 nan 8.280 nan 0.000 0.548 458 R N 1.108 121.724 120.500 0.193 0.000 2.912 458 R HA 0.357 4.700 4.340 0.004 0.000 0.262 458 R C -0.307 176.017 176.300 0.040 0.000 1.057 458 R CA -1.496 54.628 56.100 0.041 0.000 0.981 458 R CB 1.481 31.814 30.300 0.055 0.000 1.201 458 R HN 0.782 nan 8.270 nan 0.000 0.484 459 M N 1.283 120.786 119.600 -0.161 0.000 2.245 459 M HA -0.005 4.478 4.480 0.004 0.000 0.335 459 M C -0.293 176.042 176.300 0.057 0.000 1.155 459 M CA 0.200 55.421 55.300 -0.131 0.000 1.055 459 M CB 0.562 32.762 32.600 -0.666 0.000 1.670 459 M HN 0.164 nan 8.290 nan 0.000 0.447 460 V N 6.151 126.078 119.914 0.022 0.000 2.740 460 V HA 0.041 4.163 4.120 0.004 0.000 0.303 460 V C 0.532 176.598 176.094 -0.046 0.000 1.054 460 V CA -0.006 62.288 62.300 -0.011 0.000 1.106 460 V CB 0.546 32.340 31.823 -0.048 0.000 0.957 460 V HN 0.833 nan 8.190 nan 0.000 0.486 461 R N 4.635 124.971 120.500 -0.273 0.000 2.485 461 R HA 0.055 4.397 4.340 0.004 0.000 0.304 461 R C -2.253 173.931 176.300 -0.193 0.000 0.934 461 R CA -0.823 54.977 56.100 -0.500 0.000 1.102 461 R CB -0.304 29.551 30.300 -0.742 0.000 0.906 461 R HN 0.521 nan 8.270 nan 0.000 0.407 462 P HA -0.018 nan 4.420 nan 0.000 0.272 462 P C -0.805 176.450 177.300 -0.075 0.000 1.230 462 P CA -0.196 62.867 63.100 -0.062 0.000 0.788 462 P CB 0.529 32.213 31.700 -0.027 0.000 0.949 463 D N 1.459 121.826 120.400 -0.055 0.000 2.458 463 D HA -0.008 4.634 4.640 0.004 0.000 0.243 463 D C 0.565 176.842 176.300 -0.037 0.000 1.146 463 D CA 0.601 54.572 54.000 -0.048 0.000 0.877 463 D CB -0.476 40.306 40.800 -0.030 0.000 1.176 463 D HN 0.445 nan 8.370 nan 0.000 0.461 464 N N -0.528 118.146 118.700 -0.044 0.000 2.800 464 N HA -0.210 4.532 4.740 0.004 0.000 0.250 464 N C -0.285 175.202 175.510 -0.039 0.000 1.078 464 N CA 0.131 53.161 53.050 -0.033 0.000 0.804 464 N CB -1.201 37.281 38.487 -0.009 0.000 1.135 464 N HN 0.402 nan 8.380 nan 0.000 0.565 465 C N 1.753 121.020 119.300 -0.054 0.000 2.394 465 C HA 0.360 4.823 4.460 0.004 0.000 0.362 465 C C -1.821 173.138 174.990 -0.051 0.000 1.268 465 C CA -1.694 57.297 59.018 -0.044 0.000 1.828 465 C CB -0.201 27.523 27.740 -0.026 0.000 2.442 465 C HN 0.144 nan 8.230 nan 0.000 0.549 466 P HA 0.056 nan 4.420 nan 0.000 0.261 466 P C 0.585 177.849 177.300 -0.060 0.000 1.183 466 P CA 0.640 63.693 63.100 -0.079 0.000 0.761 466 P CB 0.518 32.148 31.700 -0.116 0.000 0.785 467 E N 3.318 123.480 120.200 -0.062 0.000 2.130 467 E HA -0.256 4.096 4.350 0.004 0.000 0.196 467 E C 1.222 177.824 176.600 0.004 0.000 0.998 467 E CA 1.789 58.184 56.400 -0.009 0.000 0.806 467 E CB -0.243 29.441 29.700 -0.026 0.000 0.738 467 E HN 0.515 nan 8.360 nan 0.000 0.459 468 E N -0.575 119.548 120.200 -0.128 0.000 2.077 468 E HA -0.179 4.173 4.350 0.004 0.000 0.193 468 E C 1.987 178.529 176.600 -0.096 0.000 0.989 468 E CA 1.064 57.336 56.400 -0.213 0.000 0.800 468 E CB -0.198 29.114 29.700 -0.646 0.000 0.746 468 E HN 0.230 nan 8.360 nan 0.000 0.452 469 L N 0.152 121.313 121.223 -0.103 0.000 2.093 469 L HA -0.173 4.170 4.340 0.004 0.000 0.208 469 L C 2.160 179.057 176.870 0.045 0.000 1.085 469 L CA 1.631 56.504 54.840 0.055 0.000 0.755 469 L CB -0.582 41.490 42.059 0.023 0.000 0.904 469 L HN 0.124 nan 8.230 nan 0.000 0.435 470 Y N -0.117 120.138 120.300 -0.075 0.000 2.181 470 Y HA -0.243 4.309 4.550 0.004 0.000 0.288 470 Y C 2.485 178.323 175.900 -0.103 0.000 1.146 470 Y CA 1.848 59.897 58.100 -0.085 0.000 1.164 470 Y CB -0.137 38.296 38.460 -0.046 0.000 0.982 470 Y HN 0.302 nan 8.280 nan 0.000 0.515 471 Q N -0.394 119.381 119.800 -0.042 0.000 2.224 471 Q HA -0.126 4.217 4.340 0.004 0.000 0.203 471 Q C 2.290 178.202 176.000 -0.146 0.000 0.970 471 Q CA 1.092 56.831 55.803 -0.106 0.000 0.865 471 Q CB -0.534 28.218 28.738 0.024 0.000 0.922 471 Q HN 0.523 nan 8.270 nan 0.000 0.445 472 L N -0.103 121.071 121.223 -0.081 0.000 2.109 472 L HA -0.043 4.299 4.340 0.004 0.000 0.207 472 L C 2.066 178.750 176.870 -0.310 0.000 1.086 472 L CA 1.303 56.100 54.840 -0.072 0.000 0.760 472 L CB -0.287 41.818 42.059 0.076 0.000 0.910 472 L HN 0.122 nan 8.230 nan 0.000 0.437 473 M N -1.287 117.998 119.600 -0.524 0.000 2.159 473 M HA -0.169 4.313 4.480 0.004 0.000 0.263 473 M C 2.230 177.664 176.300 -1.445 0.000 1.063 473 M CA 1.340 55.983 55.300 -1.095 0.000 1.110 473 M CB -0.472 31.361 32.600 -1.279 0.000 1.374 473 M HN 0.136 nan 8.290 nan 0.000 0.411 474 R N 0.715 120.670 120.500 -0.908 0.000 2.105 474 R HA -0.092 4.250 4.340 0.004 0.000 0.239 474 R C 2.098 178.187 176.300 -0.351 0.000 1.135 474 R CA 1.317 57.106 56.100 -0.518 0.000 0.967 474 R CB -0.842 29.258 30.300 -0.333 0.000 0.861 474 R HN 0.460 nan 8.270 nan 0.000 0.442 475 L N -0.243 120.787 121.223 -0.323 0.000 2.093 475 L HA -0.190 4.152 4.340 0.004 0.000 0.208 475 L C 2.587 179.324 176.870 -0.222 0.000 1.085 475 L CA 0.954 55.675 54.840 -0.198 0.000 0.755 475 L CB -0.511 41.469 42.059 -0.131 0.000 0.904 475 L HN 0.224 nan 8.230 nan 0.000 0.435 476 C N -1.113 117.946 119.300 -0.401 0.000 2.432 476 C HA -0.128 4.335 4.460 0.004 0.000 0.280 476 C C 1.796 176.641 174.990 -0.242 0.000 1.353 476 C CA -0.075 58.735 59.018 -0.347 0.000 1.766 476 C CB -0.949 26.492 27.740 -0.498 0.000 1.924 476 C HN 0.645 nan 8.230 nan 0.000 0.509 477 W N 1.525 122.596 121.300 -0.382 0.000 3.305 477 W HA 0.326 4.989 4.660 0.005 0.000 0.392 477 W C 0.575 177.016 176.519 -0.131 0.000 1.121 477 W CA -1.086 55.849 57.345 -0.684 0.000 1.909 477 W CB -1.050 27.815 29.460 -0.991 0.000 1.065 477 W HN 0.345 nan 8.180 nan 0.000 0.714 478 K N 0.964 121.474 120.400 0.183 0.000 2.382 478 K HA -0.030 4.293 4.320 0.004 0.000 0.275 478 K C 1.328 178.106 176.600 0.297 0.000 1.009 478 K CA 0.095 56.494 56.287 0.186 0.000 0.970 478 K CB 1.245 33.796 32.500 0.086 0.000 0.934 478 K HN -0.170 nan 8.250 nan 0.000 0.479 479 E N 2.947 123.283 120.200 0.226 0.000 2.026 479 E HA -0.213 4.140 4.350 0.004 0.000 0.206 479 E C -0.278 176.406 176.600 0.139 0.000 1.028 479 E CA 1.676 58.191 56.400 0.191 0.000 0.845 479 E CB 0.211 29.983 29.700 0.120 0.000 0.772 479 E HN 0.340 nan 8.360 nan 0.000 0.462 480 R N 0.523 121.081 120.500 0.096 0.000 2.401 480 R HA 0.075 4.417 4.340 0.004 0.000 0.299 480 R C -1.844 174.498 176.300 0.069 0.000 1.064 480 R CA -1.036 55.101 56.100 0.063 0.000 1.000 480 R CB 0.407 30.730 30.300 0.037 0.000 0.973 480 R HN 0.233 nan 8.270 nan 0.000 0.438 481 P HA -0.247 nan 4.420 nan 0.000 0.216 481 P C 0.932 178.249 177.300 0.027 0.000 1.150 481 P CA 1.234 64.366 63.100 0.053 0.000 0.843 481 P CB 0.169 31.885 31.700 0.026 0.000 0.787 482 E N -0.636 119.570 120.200 0.011 0.000 2.409 482 E HA -0.181 4.171 4.350 0.004 0.000 0.198 482 E C 0.672 177.259 176.600 -0.022 0.000 1.024 482 E CA 1.154 57.548 56.400 -0.009 0.000 0.861 482 E CB -0.875 28.819 29.700 -0.010 0.000 0.788 482 E HN 0.298 nan 8.360 nan 0.000 0.521 483 D N 0.925 121.320 120.400 -0.009 0.000 2.346 483 D HA 0.055 4.697 4.640 0.004 0.000 0.206 483 D C 0.341 176.611 176.300 -0.050 0.000 1.001 483 D CA 0.123 54.107 54.000 -0.027 0.000 0.871 483 D CB 0.154 40.952 40.800 -0.004 0.000 0.943 483 D HN 0.147 nan 8.370 nan 0.000 0.518 484 R N 1.978 122.460 120.500 -0.030 0.000 2.543 484 R HA 0.202 4.545 4.340 0.004 0.000 0.277 484 R C -2.006 174.217 176.300 -0.128 0.000 1.074 484 R CA -1.080 54.984 56.100 -0.059 0.000 1.076 484 R CB 0.204 30.502 30.300 -0.002 0.000 0.993 484 R HN 0.065 nan 8.270 nan 0.000 0.459 485 P HA -0.019 nan 4.420 nan 0.000 0.274 485 P C -0.371 176.794 177.300 -0.224 0.000 1.260 485 P CA -0.283 62.688 63.100 -0.215 0.000 0.793 485 P CB 0.456 32.045 31.700 -0.185 0.000 1.048 486 T N -3.176 111.282 114.554 -0.160 0.000 2.902 486 T HA 0.298 4.650 4.350 0.004 0.000 0.280 486 T C 0.993 175.589 174.700 -0.174 0.000 0.992 486 T CA -0.350 61.658 62.100 -0.153 0.000 1.015 486 T CB 0.055 68.908 68.868 -0.026 0.000 1.044 486 T HN 0.105 nan 8.240 nan 0.000 0.520 487 F N 0.243 120.156 119.950 -0.062 0.000 2.365 487 F HA 0.085 4.614 4.527 0.003 0.000 0.300 487 F C 2.242 177.982 175.800 -0.100 0.000 1.090 487 F CA 1.000 58.913 58.000 -0.144 0.000 1.408 487 F CB -0.533 38.358 39.000 -0.181 0.000 1.060 487 F HN 0.715 nan 8.300 nan 0.000 0.534 488 D N -1.079 119.396 120.400 0.124 0.000 2.144 488 D HA -0.254 4.389 4.640 0.004 0.000 0.200 488 D C 2.154 178.481 176.300 0.044 0.000 0.978 488 D CA 1.068 55.113 54.000 0.075 0.000 0.833 488 D CB -0.274 40.571 40.800 0.075 0.000 0.961 488 D HN 0.327 nan 8.370 nan 0.000 0.470 489 Y N 0.727 120.995 120.300 -0.054 0.000 2.133 489 Y HA -0.084 4.468 4.550 0.002 0.000 0.287 489 Y C 1.986 177.826 175.900 -0.099 0.000 1.134 489 Y CA 1.494 59.547 58.100 -0.078 0.000 1.133 489 Y CB -0.398 38.006 38.460 -0.093 0.000 0.987 489 Y HN -0.013 nan 8.280 nan 0.000 0.502 490 L N 0.267 121.464 121.223 -0.044 0.000 2.012 490 L HA -0.286 4.056 4.340 0.004 0.000 0.210 490 L C 2.815 179.591 176.870 -0.157 0.000 1.073 490 L CA 2.052 56.821 54.840 -0.119 0.000 0.748 490 L CB -0.681 41.316 42.059 -0.103 0.000 0.891 490 L HN 0.193 nan 8.230 nan 0.000 0.431 491 R N -0.399 120.043 120.500 -0.097 0.000 2.091 491 R HA -0.204 4.138 4.340 0.004 0.000 0.238 491 R C 2.504 178.730 176.300 -0.123 0.000 1.136 491 R CA 1.870 57.929 56.100 -0.067 0.000 0.959 491 R CB -0.314 29.971 30.300 -0.025 0.000 0.856 491 R HN 0.248 nan 8.270 nan 0.000 0.437 492 S N -0.311 115.277 115.700 -0.185 0.000 2.370 492 S HA -0.096 4.377 4.470 0.004 0.000 0.226 492 S C 1.907 176.305 174.600 -0.337 0.000 1.033 492 S CA 1.508 59.572 58.200 -0.226 0.000 1.011 492 S CB -0.127 62.926 63.200 -0.245 0.000 0.852 492 S HN 0.272 nan 8.310 nan 0.000 0.457 493 V N 1.967 121.561 119.914 -0.534 0.000 2.323 493 V HA -0.081 4.041 4.120 0.004 0.000 0.244 493 V C 2.406 178.045 176.094 -0.758 0.000 1.041 493 V CA 1.647 63.518 62.300 -0.716 0.000 1.025 493 V CB -0.720 30.584 31.823 -0.865 0.000 0.656 493 V HN 0.449 nan 8.190 nan 0.000 0.451 494 L N -0.190 120.754 121.223 -0.465 0.000 2.043 494 L HA -0.254 4.088 4.340 0.004 0.000 0.212 494 L C 2.614 179.472 176.870 -0.021 0.000 1.075 494 L CA 1.884 56.604 54.840 -0.201 0.000 0.752 494 L CB -0.666 41.391 42.059 -0.004 0.000 0.891 494 L HN 0.399 nan 8.230 nan 0.000 0.432 495 E N -0.187 120.003 120.200 -0.017 0.000 2.118 495 E HA -0.235 4.117 4.350 0.004 0.000 0.195 495 E C 1.745 178.383 176.600 0.064 0.000 0.992 495 E CA 1.331 57.801 56.400 0.117 0.000 0.804 495 E CB -0.054 29.682 29.700 0.060 0.000 0.741 495 E HN 0.494 nan 8.360 nan 0.000 0.458 496 D N -0.094 120.266 120.400 -0.065 0.000 2.117 496 D HA -0.118 4.525 4.640 0.004 0.000 0.198 496 D C 1.704 178.097 176.300 0.154 0.000 0.982 496 D CA 0.778 54.764 54.000 -0.024 0.000 0.828 496 D CB -0.166 40.578 40.800 -0.093 0.000 0.967 496 D HN 0.102 nan 8.370 nan 0.000 0.464 497 F N 0.551 120.524 119.950 0.037 0.000 2.134 497 F HA -0.102 4.428 4.527 0.005 0.000 0.299 497 F C 2.202 178.068 175.800 0.110 0.000 1.097 497 F CA 0.084 58.116 58.000 0.054 0.000 1.264 497 F CB -1.355 37.679 39.000 0.057 0.000 1.001 497 F HN -0.053 nan 8.300 nan 0.000 0.479 498 F N 1.762 121.827 119.950 0.191 0.000 2.171 498 F HA -0.189 4.340 4.527 0.004 0.000 0.300 498 F C 2.496 178.341 175.800 0.074 0.000 1.090 498 F CA 1.991 60.055 58.000 0.106 0.000 1.293 498 F CB -1.195 37.848 39.000 0.072 0.000 1.013 498 F HN 0.040 nan 8.300 nan 0.000 0.486 499 T N -2.150 112.238 114.554 -0.276 0.000 3.113 499 T HA 0.301 4.653 4.350 0.004 0.000 0.256 499 T C 1.701 176.301 174.700 -0.167 0.000 1.131 499 T CA 0.483 62.342 62.100 -0.401 0.000 1.074 499 T CB -0.516 68.180 68.868 -0.287 0.000 0.944 499 T HN 0.249 nan 8.240 nan 0.000 0.516 500 A N 1.306 124.103 122.820 -0.038 0.000 2.308 500 A HA 0.437 4.759 4.320 0.004 0.000 0.217 500 A C 1.344 178.933 177.584 0.008 0.000 1.216 500 A CA 0.360 52.399 52.037 0.002 0.000 0.864 500 A CB -0.215 18.819 19.000 0.057 0.000 0.902 500 A HN 0.669 nan 8.150 nan 0.000 0.499 501 T N 0.000 114.567 114.554 0.021 0.000 3.816 501 T HA 0.000 4.352 4.350 0.004 0.000 0.228 501 T CA 0.000 62.131 62.100 0.052 0.000 1.349 501 T CB 0.000 68.931 68.868 0.105 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658