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 2gws_1_I DATA FIRST_RESID 250 DATA SEQUENCE TNHNLHITEK LEVLAKAYSV QGDKWRALGY AKAINALKSF HKPVTSYQEA DATA SEQUENCE CSIPGIGKRM AEKIIEILES GHLRKLDHIS ESVPVLELFS NIWGAGTKTA DATA SEQUENCE QMWYQQGFRS LEDIRSQASL TTQQAIGLKH YSDFLERMPR EEATEIEQTV DATA SEQUENCE QKAAQAFNSG LLCVACGSYR RGKATCGDVD VLITHPDGRS HRGIFSRLLD DATA SEQUENCE SLRQEGFLTD DLVSQEENGQ QQKYLGVCRL PGPGRRHRRL DIIVVPYSEF DATA SEQUENCE ACALLYFTGS AHFNRSMRAL AKTKGMSLSE HALSTAVVRN THGCKVGPGR DATA SEQUENCE VLPTPTEKDV FRLLGLPYRE PAERDW 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 250 T HA 0.000 nan 4.350 nan 0.000 0.228 250 T C 0.000 174.525 174.700 -0.292 0.000 1.109 250 T CA 0.000 62.007 62.100 -0.156 0.000 1.349 250 T CB 0.000 68.765 68.868 -0.172 0.000 0.612 251 N N 1.559 120.136 118.700 -0.205 0.000 2.457 251 N HA 0.242 4.982 4.740 -0.001 0.000 0.250 251 N C -0.044 175.366 175.510 -0.167 0.000 0.982 251 N CA -0.574 52.391 53.050 -0.143 0.000 0.941 251 N CB 0.442 38.934 38.487 0.008 0.000 1.120 251 N HN 0.662 nan 8.380 nan 0.000 0.505 252 H N 2.368 121.494 119.070 0.094 0.000 2.539 252 H HA 0.155 4.711 4.556 -0.001 0.000 0.267 252 H C -0.191 175.188 175.328 0.086 0.000 0.982 252 H CA 0.249 56.343 56.048 0.077 0.000 1.146 252 H CB 0.414 30.212 29.762 0.059 0.000 1.382 252 H HN 0.573 nan 8.280 nan 0.000 0.577 253 N N 0.748 119.546 118.700 0.164 0.000 2.610 253 N HA 0.045 4.784 4.740 -0.001 0.000 0.307 253 N C 1.169 176.742 175.510 0.103 0.000 1.813 253 N CA 0.015 53.146 53.050 0.136 0.000 0.901 253 N CB 1.111 39.673 38.487 0.125 0.000 1.354 253 N HN 0.221 nan 8.380 nan 0.000 0.491 254 L N 0.484 121.768 121.223 0.102 0.000 2.141 254 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 254 L C 2.147 179.067 176.870 0.083 0.000 1.094 254 L CA 1.343 56.228 54.840 0.075 0.000 0.763 254 L CB -0.150 41.946 42.059 0.063 0.000 0.908 254 L HN 0.358 nan 8.230 nan 0.000 0.437 255 H N -0.294 118.800 119.070 0.040 0.000 2.561 255 H HA -0.038 4.518 4.556 -0.001 0.000 0.278 255 H C 1.776 177.124 175.328 0.032 0.000 1.014 255 H CA 1.253 57.322 56.048 0.035 0.000 1.211 255 H CB 0.413 30.197 29.762 0.037 0.000 1.365 255 H HN 0.455 nan 8.280 nan 0.000 0.594 256 I N -0.714 119.947 120.570 0.153 0.000 3.132 256 I HA -0.139 4.030 4.170 -0.001 0.000 0.255 256 I C 2.572 178.722 176.117 0.055 0.000 1.118 256 I CA 0.930 62.294 61.300 0.107 0.000 1.463 256 I CB -0.243 37.807 38.000 0.083 0.000 1.356 256 I HN 0.143 nan 8.210 nan 0.000 0.463 257 T N -0.090 114.485 114.554 0.035 0.000 2.759 257 T HA -0.244 4.105 4.350 -0.001 0.000 0.269 257 T C 1.547 176.252 174.700 0.009 0.000 1.042 257 T CA 1.749 63.854 62.100 0.010 0.000 1.140 257 T CB -0.760 68.102 68.868 -0.011 0.000 0.864 257 T HN 0.578 nan 8.240 nan 0.000 0.455 258 E N 1.621 121.820 120.200 -0.002 0.000 2.204 258 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 258 E C 2.103 178.691 176.600 -0.021 0.000 0.989 258 E CA 0.865 57.253 56.400 -0.021 0.000 0.824 258 E CB -0.284 29.384 29.700 -0.054 0.000 0.756 258 E HN 0.524 nan 8.360 nan 0.000 0.477 259 K N 0.676 121.072 120.400 -0.007 0.000 2.098 259 K HA 0.075 4.395 4.320 -0.001 0.000 0.203 259 K C 2.251 178.873 176.600 0.037 0.000 1.051 259 K CA 0.705 56.997 56.287 0.008 0.000 0.957 259 K CB 0.003 32.520 32.500 0.030 0.000 0.738 259 K HN 0.118 nan 8.250 nan 0.000 0.447 260 L N 1.243 122.510 121.223 0.073 0.000 2.093 260 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 260 L C 2.150 179.084 176.870 0.108 0.000 1.085 260 L CA 1.323 56.256 54.840 0.155 0.000 0.755 260 L CB -0.421 41.738 42.059 0.167 0.000 0.904 260 L HN 0.209 nan 8.230 nan 0.000 0.435 261 E N -0.134 120.095 120.200 0.049 0.000 2.077 261 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 261 E C 2.274 178.861 176.600 -0.021 0.000 0.989 261 E CA 1.231 57.643 56.400 0.019 0.000 0.800 261 E CB -0.063 29.642 29.700 0.008 0.000 0.746 261 E HN 0.251 nan 8.360 nan 0.000 0.452 262 V N 1.104 120.998 119.914 -0.033 0.000 2.626 262 V HA -0.201 3.918 4.120 -0.001 0.000 0.252 262 V C 2.085 178.104 176.094 -0.124 0.000 1.067 262 V CA 1.070 63.331 62.300 -0.065 0.000 1.081 262 V CB -0.197 31.594 31.823 -0.054 0.000 0.686 262 V HN 0.218 nan 8.190 nan 0.000 0.468 263 L N 0.442 121.582 121.223 -0.139 0.000 2.162 263 L HA 0.179 4.519 4.340 -0.001 0.000 0.205 263 L C 2.410 179.036 176.870 -0.407 0.000 1.086 263 L CA 2.011 56.678 54.840 -0.287 0.000 0.778 263 L CB -0.822 41.121 42.059 -0.194 0.000 0.928 263 L HN 0.188 nan 8.230 nan 0.000 0.446 264 A N -0.416 122.244 122.820 -0.267 0.000 1.898 264 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 264 A C 2.416 179.948 177.584 -0.087 0.000 1.181 264 A CA 1.837 53.770 52.037 -0.174 0.000 0.620 264 A CB -0.580 18.434 19.000 0.024 0.000 0.819 264 A HN 0.467 nan 8.150 nan 0.000 0.442 265 K N -0.148 120.198 120.400 -0.090 0.000 2.097 265 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 265 K C 2.085 178.616 176.600 -0.115 0.000 1.049 265 K CA 1.277 57.520 56.287 -0.073 0.000 0.933 265 K CB -0.338 32.127 32.500 -0.059 0.000 0.717 265 K HN 0.346 nan 8.250 nan 0.000 0.442 266 A N 0.379 123.075 122.820 -0.206 0.000 1.902 266 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 266 A C 1.871 179.293 177.584 -0.270 0.000 1.181 266 A CA 1.294 53.164 52.037 -0.278 0.000 0.623 266 A CB -0.840 17.916 19.000 -0.407 0.000 0.818 266 A HN 0.424 nan 8.150 nan 0.000 0.443 267 Y N -0.017 120.181 120.300 -0.170 0.000 2.242 267 Y HA -0.129 4.421 4.550 -0.001 0.000 0.291 267 Y C 3.138 178.966 175.900 -0.120 0.000 1.137 267 Y CA 1.009 59.020 58.100 -0.148 0.000 1.181 267 Y CB -0.787 37.564 38.460 -0.182 0.000 0.989 267 Y HN 0.350 nan 8.280 nan 0.000 0.527 268 S N -0.038 115.680 115.700 0.031 0.000 2.351 268 S HA -0.174 4.295 4.470 -0.001 0.000 0.220 268 S C 2.246 176.817 174.600 -0.048 0.000 1.035 268 S CA 1.859 60.046 58.200 -0.022 0.000 1.031 268 S CB -0.896 62.286 63.200 -0.029 0.000 0.928 268 S HN 0.330 nan 8.310 nan 0.000 0.433 269 V N 0.034 119.915 119.914 -0.056 0.000 3.026 269 V HA -0.017 4.103 4.120 -0.001 0.000 0.265 269 V C 1.653 177.709 176.094 -0.064 0.000 1.121 269 V CA 1.673 63.938 62.300 -0.057 0.000 1.142 269 V CB -0.991 30.795 31.823 -0.062 0.000 0.730 269 V HN 0.534 nan 8.190 nan 0.000 0.503 270 Q N 0.727 120.491 119.800 -0.060 0.000 2.319 270 Q HA 0.365 4.704 4.340 -0.001 0.000 0.202 270 Q C 1.665 177.642 176.000 -0.038 0.000 0.896 270 Q CA 0.495 56.265 55.803 -0.054 0.000 0.942 270 Q CB 0.705 29.416 28.738 -0.045 0.000 1.083 270 Q HN 0.900 nan 8.270 nan 0.000 0.510 271 G N 1.656 110.425 108.800 -0.052 0.000 2.157 271 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.248 271 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.248 271 G C -0.001 174.849 174.900 -0.082 0.000 0.979 271 G CA 0.160 45.214 45.100 -0.076 0.000 0.650 271 G HN 0.345 nan 8.290 nan 0.000 0.529 272 D N 1.129 121.508 120.400 -0.036 0.000 3.057 272 D HA 0.500 5.140 4.640 -0.001 0.000 0.246 272 D C 1.973 178.216 176.300 -0.095 0.000 1.238 272 D CA 0.949 54.929 54.000 -0.033 0.000 0.949 272 D CB -0.183 40.642 40.800 0.040 0.000 1.086 272 D HN 0.624 nan 8.370 nan 0.000 0.487 273 K N 0.493 120.744 120.400 -0.247 0.000 2.052 273 K HA -0.219 4.101 4.320 -0.001 0.000 0.215 273 K C 1.908 178.332 176.600 -0.292 0.000 1.053 273 K CA 1.729 57.779 56.287 -0.395 0.000 0.934 273 K CB -1.511 30.541 32.500 -0.747 0.000 0.717 273 K HN 0.528 nan 8.250 nan 0.000 0.450 274 W N -0.051 121.240 121.300 -0.014 0.000 2.381 274 W HA -0.051 4.608 4.660 -0.001 0.000 0.301 274 W C 2.693 179.199 176.519 -0.022 0.000 1.205 274 W CA 0.884 58.219 57.345 -0.018 0.000 1.285 274 W CB 0.058 29.502 29.460 -0.028 0.000 1.133 274 W HN 0.350 nan 8.180 nan 0.000 0.521 275 R N 1.065 121.655 120.500 0.150 0.000 2.092 275 R HA -0.119 4.221 4.340 -0.001 0.000 0.231 275 R C 2.239 178.613 176.300 0.123 0.000 1.119 275 R CA 1.676 57.798 56.100 0.036 0.000 0.970 275 R CB -0.582 29.576 30.300 -0.237 0.000 0.864 275 R HN 0.095 nan 8.270 nan 0.000 0.440 276 A N 1.196 124.064 122.820 0.079 0.000 1.972 276 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 276 A C 1.987 179.675 177.584 0.173 0.000 1.169 276 A CA 1.131 53.244 52.037 0.126 0.000 0.635 276 A CB -0.513 18.524 19.000 0.062 0.000 0.810 276 A HN 0.398 nan 8.150 nan 0.000 0.446 277 L N 0.153 121.475 121.223 0.164 0.000 1.976 277 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 277 L C 2.456 179.411 176.870 0.143 0.000 1.071 277 L CA 2.451 57.398 54.840 0.178 0.000 0.746 277 L CB -1.382 40.829 42.059 0.254 0.000 0.890 277 L HN 0.300 nan 8.230 nan 0.000 0.432 278 G N -1.608 107.268 108.800 0.126 0.000 2.505 278 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.220 278 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.220 278 G C 1.487 176.372 174.900 -0.024 0.000 1.145 278 G CA 1.418 46.532 45.100 0.023 0.000 0.761 278 G HN 0.489 nan 8.290 nan 0.000 0.571 279 Y N 1.090 121.377 120.300 -0.022 0.000 2.114 279 Y HA 0.023 4.573 4.550 -0.001 0.000 0.284 279 Y C 3.208 179.072 175.900 -0.059 0.000 1.143 279 Y CA 1.223 59.310 58.100 -0.023 0.000 1.135 279 Y CB -0.477 38.005 38.460 0.036 0.000 0.980 279 Y HN 0.264 nan 8.280 nan 0.000 0.499 280 A N 0.058 122.954 122.820 0.127 0.000 1.940 280 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 280 A C 2.110 179.585 177.584 -0.182 0.000 1.176 280 A CA 1.935 53.964 52.037 -0.013 0.000 0.631 280 A CB -0.495 18.562 19.000 0.094 0.000 0.814 280 A HN 0.450 nan 8.150 nan 0.000 0.446 281 K N -0.487 119.841 120.400 -0.119 0.000 2.155 281 K HA 0.090 4.409 4.320 -0.001 0.000 0.203 281 K C 2.240 178.708 176.600 -0.221 0.000 1.052 281 K CA 0.879 57.059 56.287 -0.179 0.000 0.948 281 K CB -0.225 32.223 32.500 -0.086 0.000 0.728 281 K HN 0.422 nan 8.250 nan 0.000 0.448 282 A N 1.461 124.165 122.820 -0.193 0.000 1.929 282 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 282 A C 2.077 179.524 177.584 -0.228 0.000 1.176 282 A CA 1.008 52.914 52.037 -0.218 0.000 0.628 282 A CB -0.458 18.394 19.000 -0.247 0.000 0.816 282 A HN 0.129 nan 8.150 nan 0.000 0.444 283 I N 0.172 120.612 120.570 -0.217 0.000 2.202 283 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 283 I C 1.868 177.745 176.117 -0.400 0.000 1.091 283 I CA 1.137 62.298 61.300 -0.232 0.000 1.368 283 I CB -0.451 37.445 38.000 -0.173 0.000 1.058 283 I HN 0.296 nan 8.210 nan 0.000 0.410 284 N N 1.072 119.407 118.700 -0.608 0.000 2.364 284 N HA -0.118 4.621 4.740 -0.001 0.000 0.183 284 N C 1.734 176.823 175.510 -0.703 0.000 1.022 284 N CA 1.395 53.779 53.050 -1.110 0.000 0.883 284 N CB -0.165 37.527 38.487 -1.325 0.000 0.965 284 N HN 0.391 nan 8.380 nan 0.000 0.438 285 A N 0.994 123.581 122.820 -0.389 0.000 1.874 285 A HA 0.063 4.382 4.320 -0.001 0.000 0.214 285 A C 2.361 179.857 177.584 -0.146 0.000 1.189 285 A CA 0.472 52.380 52.037 -0.215 0.000 0.615 285 A CB -0.602 18.268 19.000 -0.216 0.000 0.830 285 A HN 0.140 nan 8.150 nan 0.000 0.443 286 L N -0.345 120.774 121.223 -0.173 0.000 2.042 286 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 286 L C 2.585 179.480 176.870 0.040 0.000 1.076 286 L CA 1.708 56.497 54.840 -0.085 0.000 0.749 286 L CB -0.450 41.555 42.059 -0.089 0.000 0.893 286 L HN 0.368 nan 8.230 nan 0.000 0.432 287 K N 0.100 120.483 120.400 -0.029 0.000 1.991 287 K HA -0.155 4.164 4.320 -0.001 0.000 0.212 287 K C 2.031 178.756 176.600 0.209 0.000 1.049 287 K CA 1.878 58.204 56.287 0.065 0.000 0.932 287 K CB -0.356 32.142 32.500 -0.005 0.000 0.717 287 K HN 0.336 nan 8.250 nan 0.000 0.441 288 S N 0.580 116.457 115.700 0.295 0.000 2.660 288 S HA -0.026 4.443 4.470 -0.001 0.000 0.228 288 S C 0.426 175.228 174.600 0.336 0.000 0.966 288 S CA -0.258 58.169 58.200 0.378 0.000 0.940 288 S CB -0.771 62.744 63.200 0.525 0.000 0.773 288 S HN 0.200 nan 8.310 nan 0.000 0.535 289 F N 3.556 123.561 119.950 0.091 0.000 2.471 289 F HA 0.216 4.742 4.527 -0.002 0.000 0.353 289 F C 1.720 177.598 175.800 0.129 0.000 1.113 289 F CA -0.922 57.090 58.000 0.020 0.000 1.262 289 F CB 0.724 39.690 39.000 -0.057 0.000 1.146 289 F HN 0.344 nan 8.300 nan 0.000 0.578 290 H N 2.406 121.326 119.070 -0.250 0.000 2.556 290 H HA 0.412 4.967 4.556 -0.001 0.000 0.273 290 H C -0.295 174.812 175.328 -0.368 0.000 1.030 290 H CA 0.598 56.530 56.048 -0.192 0.000 1.156 290 H CB -0.658 28.975 29.762 -0.214 0.000 1.326 290 H HN 0.526 nan 8.280 nan 0.000 0.609 291 K N -0.389 119.708 120.400 -0.506 0.000 2.711 291 K HA 0.428 4.748 4.320 -0.001 0.000 0.294 291 K C -3.462 173.078 176.600 -0.101 0.000 1.037 291 K CA -1.409 54.640 56.287 -0.398 0.000 0.858 291 K CB -0.225 32.075 32.500 -0.334 0.000 1.521 291 K HN 0.043 nan 8.250 nan 0.000 0.386 292 P HA 0.319 nan 4.420 nan 0.000 0.276 292 P C -0.412 176.969 177.300 0.136 0.000 1.235 292 P CA -0.504 62.659 63.100 0.105 0.000 0.772 292 P CB 0.980 32.715 31.700 0.058 0.000 0.871 293 V N 3.719 123.742 119.914 0.182 0.000 2.479 293 V HA 0.012 4.132 4.120 -0.001 0.000 0.281 293 V C 1.679 177.824 176.094 0.086 0.000 1.031 293 V CA 0.946 63.337 62.300 0.152 0.000 1.038 293 V CB 0.159 32.023 31.823 0.068 0.000 0.981 293 V HN 0.740 nan 8.190 nan 0.000 0.478 294 T N 0.230 114.832 114.554 0.080 0.000 3.040 294 T HA 0.164 4.513 4.350 -0.001 0.000 0.252 294 T C 0.693 175.425 174.700 0.053 0.000 1.064 294 T CA 0.502 62.636 62.100 0.055 0.000 1.110 294 T CB 0.267 69.165 68.868 0.048 0.000 0.921 294 T HN 0.763 nan 8.240 nan 0.000 0.480 295 S N -1.041 114.694 115.700 0.058 0.000 2.705 295 S HA 0.516 4.985 4.470 -0.001 0.000 0.280 295 S C 0.224 174.876 174.600 0.086 0.000 1.174 295 S CA -0.853 57.393 58.200 0.076 0.000 0.823 295 S CB 0.916 64.161 63.200 0.076 0.000 1.162 295 S HN 0.037 nan 8.310 nan 0.000 0.487 296 Y N 0.836 121.130 120.300 -0.010 0.000 2.145 296 Y HA -0.095 4.454 4.550 -0.002 0.000 0.286 296 Y C 2.811 178.695 175.900 -0.027 0.000 1.145 296 Y CA 2.482 60.569 58.100 -0.021 0.000 1.148 296 Y CB -0.353 38.096 38.460 -0.019 0.000 0.981 296 Y HN 0.877 nan 8.280 nan 0.000 0.507 297 Q N 0.101 119.953 119.800 0.087 0.000 2.084 297 Q HA -0.281 4.059 4.340 -0.001 0.000 0.202 297 Q C 2.299 178.260 176.000 -0.065 0.000 0.978 297 Q CA 2.027 57.830 55.803 0.000 0.000 0.844 297 Q CB -0.254 28.520 28.738 0.061 0.000 0.898 297 Q HN 0.691 nan 8.270 nan 0.000 0.426 298 E N -0.530 119.652 120.200 -0.029 0.000 2.077 298 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 298 E C 1.812 178.332 176.600 -0.133 0.000 0.989 298 E CA 0.957 57.344 56.400 -0.022 0.000 0.800 298 E CB -0.144 29.589 29.700 0.054 0.000 0.746 298 E HN 0.462 nan 8.360 nan 0.000 0.452 299 A N 0.551 123.261 122.820 -0.184 0.000 1.883 299 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 299 A C 2.426 179.819 177.584 -0.318 0.000 1.186 299 A CA 1.527 53.396 52.037 -0.279 0.000 0.624 299 A CB -0.999 17.838 19.000 -0.272 0.000 0.822 299 A HN 0.540 nan 8.150 nan 0.000 0.444 300 C N 0.427 119.521 119.300 -0.342 0.000 2.422 300 C HA -0.032 4.427 4.460 -0.001 0.000 0.286 300 C C 3.135 178.008 174.990 -0.197 0.000 1.412 300 C CA 1.254 60.093 59.018 -0.299 0.000 1.786 300 C CB -1.501 26.051 27.740 -0.313 0.000 1.835 300 C HN 0.791 nan 8.230 nan 0.000 0.533 301 S N -0.120 115.477 115.700 -0.171 0.000 2.501 301 S HA 0.186 4.655 4.470 -0.001 0.000 0.220 301 S C 0.429 174.941 174.600 -0.145 0.000 0.997 301 S CA 0.200 58.332 58.200 -0.114 0.000 0.919 301 S CB -0.451 62.720 63.200 -0.049 0.000 0.778 301 S HN 0.597 nan 8.310 nan 0.000 0.523 302 I N 3.455 123.873 120.570 -0.254 0.000 2.452 302 I HA 0.254 4.424 4.170 -0.001 0.000 0.287 302 I C -2.513 173.477 176.117 -0.212 0.000 1.079 302 I CA -2.292 58.822 61.300 -0.310 0.000 1.387 302 I CB 0.483 38.159 38.000 -0.540 0.000 1.404 302 I HN -0.022 nan 8.210 nan 0.000 0.522 303 P HA 0.057 nan 4.420 nan 0.000 0.264 303 P C 0.753 177.972 177.300 -0.135 0.000 1.193 303 P CA 0.589 63.623 63.100 -0.110 0.000 0.763 303 P CB 0.656 32.318 31.700 -0.063 0.000 0.810 304 G N 2.587 111.307 108.800 -0.133 0.000 2.176 304 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.232 304 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.232 304 G C -0.003 174.789 174.900 -0.181 0.000 0.986 304 G CA -0.438 44.575 45.100 -0.145 0.000 0.643 304 G HN 0.497 nan 8.290 nan 0.000 0.522 305 I N 1.682 122.136 120.570 -0.193 0.000 2.493 305 I HA 0.526 4.695 4.170 -0.001 0.000 0.279 305 I C 0.933 176.926 176.117 -0.207 0.000 1.045 305 I CA -0.431 60.738 61.300 -0.220 0.000 1.106 305 I CB 1.315 39.160 38.000 -0.257 0.000 1.216 305 I HN 0.161 nan 8.210 nan 0.000 0.459 306 G N 3.868 112.557 108.800 -0.185 0.000 2.537 306 G HA2 0.297 4.256 3.960 -0.001 0.000 0.297 306 G HA3 0.297 4.256 3.960 -0.001 0.000 0.297 306 G C 0.620 175.423 174.900 -0.163 0.000 1.310 306 G CA -0.434 44.573 45.100 -0.156 0.000 1.027 306 G HN 0.574 nan 8.290 nan 0.000 0.505 307 K N -0.552 119.782 120.400 -0.109 0.000 2.059 307 K HA -0.154 4.166 4.320 -0.001 0.000 0.212 307 K C 2.737 179.340 176.600 0.005 0.000 1.050 307 K CA 1.295 57.561 56.287 -0.035 0.000 0.927 307 K CB -0.107 32.430 32.500 0.062 0.000 0.714 307 K HN 0.206 nan 8.250 nan 0.000 0.447 308 R N 0.428 120.912 120.500 -0.026 0.000 2.094 308 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 308 R C 2.256 178.521 176.300 -0.057 0.000 1.137 308 R CA 1.529 57.614 56.100 -0.025 0.000 0.943 308 R CB -0.634 29.634 30.300 -0.053 0.000 0.850 308 R HN 0.250 nan 8.270 nan 0.000 0.433 309 M N 0.398 119.915 119.600 -0.138 0.000 2.200 309 M HA 0.059 4.539 4.480 -0.001 0.000 0.265 309 M C 1.970 178.191 176.300 -0.132 0.000 1.066 309 M CA 1.434 56.622 55.300 -0.186 0.000 1.127 309 M CB -0.337 32.099 32.600 -0.272 0.000 1.379 309 M HN 0.146 nan 8.290 nan 0.000 0.420 310 A N -0.984 121.739 122.820 -0.162 0.000 2.067 310 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 310 A C 2.087 179.688 177.584 0.029 0.000 1.158 310 A CA 1.732 53.640 52.037 -0.215 0.000 0.661 310 A CB -0.808 17.844 19.000 -0.580 0.000 0.801 310 A HN 0.652 nan 8.150 nan 0.000 0.452 311 E N -0.119 120.177 120.200 0.159 0.000 2.107 311 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 311 E C 2.343 179.013 176.600 0.117 0.000 0.982 311 E CA 1.267 57.814 56.400 0.245 0.000 0.809 311 E CB -0.139 29.667 29.700 0.177 0.000 0.756 311 E HN 0.567 nan 8.360 nan 0.000 0.459 312 K N 0.894 121.334 120.400 0.066 0.000 2.062 312 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 312 K C 1.851 178.484 176.600 0.056 0.000 1.051 312 K CA 1.224 57.547 56.287 0.060 0.000 0.941 312 K CB -0.876 31.662 32.500 0.064 0.000 0.719 312 K HN 0.156 nan 8.250 nan 0.000 0.440 313 I N 0.060 120.650 120.570 0.034 0.000 2.151 313 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 313 I C 2.545 178.694 176.117 0.054 0.000 1.080 313 I CA 1.436 62.752 61.300 0.027 0.000 1.339 313 I CB -0.134 37.853 38.000 -0.021 0.000 1.039 313 I HN 0.328 nan 8.210 nan 0.000 0.409 314 I N 0.752 121.374 120.570 0.086 0.000 2.493 314 I HA -0.256 3.913 4.170 -0.001 0.000 0.254 314 I C 2.360 178.514 176.117 0.062 0.000 1.160 314 I CA 1.555 62.912 61.300 0.095 0.000 1.445 314 I CB -0.487 37.612 38.000 0.166 0.000 1.086 314 I HN 0.220 nan 8.210 nan 0.000 0.433 315 E N 0.447 120.682 120.200 0.059 0.000 2.047 315 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 315 E C 2.305 178.932 176.600 0.045 0.000 0.987 315 E CA 1.479 57.905 56.400 0.043 0.000 0.799 315 E CB -0.146 29.579 29.700 0.041 0.000 0.752 315 E HN 0.567 nan 8.360 nan 0.000 0.449 316 I N 0.727 121.331 120.570 0.057 0.000 2.315 316 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 316 I C 2.369 178.513 176.117 0.045 0.000 1.117 316 I CA 0.423 61.765 61.300 0.070 0.000 1.404 316 I CB -0.101 37.958 38.000 0.098 0.000 1.071 316 I HN 0.191 nan 8.210 nan 0.000 0.419 317 L N 0.461 121.705 121.223 0.036 0.000 2.275 317 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 317 L C 1.719 178.591 176.870 0.004 0.000 1.119 317 L CA 1.818 56.666 54.840 0.014 0.000 0.790 317 L CB -0.448 41.627 42.059 0.028 0.000 0.919 317 L HN 0.245 nan 8.230 nan 0.000 0.443 318 E N -2.851 117.358 120.200 0.014 0.000 2.603 318 E HA 0.197 4.546 4.350 -0.001 0.000 0.211 318 E C 0.998 177.604 176.600 0.010 0.000 0.995 318 E CA 0.218 56.623 56.400 0.008 0.000 0.990 318 E CB 0.544 30.251 29.700 0.011 0.000 1.036 318 E HN 0.240 nan 8.360 nan 0.000 0.475 319 S N -1.263 114.446 115.700 0.016 0.000 2.917 319 S HA 0.219 4.688 4.470 -0.001 0.000 0.269 319 S C 1.374 175.995 174.600 0.035 0.000 1.072 319 S CA 0.213 58.428 58.200 0.024 0.000 0.967 319 S CB 1.322 64.541 63.200 0.033 0.000 0.906 319 S HN 0.362 nan 8.310 nan 0.000 0.463 320 G N 0.767 109.594 108.800 0.046 0.000 2.205 320 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.261 320 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.261 320 G C -0.011 174.979 174.900 0.150 0.000 0.980 320 G CA 1.017 46.176 45.100 0.098 0.000 0.632 320 G HN 1.156 nan 8.290 nan 0.000 0.533 321 H N -1.488 117.638 119.070 0.092 0.000 2.797 321 H HA 0.972 5.527 4.556 -0.001 0.000 0.362 321 H C -0.550 174.817 175.328 0.066 0.000 1.183 321 H CA -0.432 55.662 56.048 0.077 0.000 1.197 321 H CB 1.927 31.725 29.762 0.060 0.000 1.835 321 H HN 1.135 nan 8.280 nan 0.000 0.567 322 L N 1.406 122.663 121.223 0.055 0.000 2.529 322 L HA 0.525 4.864 4.340 -0.001 0.000 0.258 322 L C 1.795 178.685 176.870 0.033 0.000 1.032 322 L CA 0.369 55.236 54.840 0.046 0.000 0.899 322 L CB 0.233 42.324 42.059 0.053 0.000 1.174 322 L HN 1.116 nan 8.230 nan 0.000 0.458 323 R N 3.019 123.529 120.500 0.018 0.000 2.196 323 R HA -0.278 4.061 4.340 -0.001 0.000 0.259 323 R C 1.914 178.173 176.300 -0.068 0.000 1.154 323 R CA 2.851 58.943 56.100 -0.013 0.000 0.976 323 R CB -1.919 28.337 30.300 -0.073 0.000 0.888 323 R HN 0.775 nan 8.270 nan 0.000 0.453 324 K N 0.754 121.113 120.400 -0.069 0.000 2.211 324 K HA 0.171 4.490 4.320 -0.001 0.000 0.204 324 K C 2.295 178.892 176.600 -0.004 0.000 1.047 324 K CA 1.554 57.801 56.287 -0.066 0.000 0.935 324 K CB -0.615 31.880 32.500 -0.009 0.000 0.728 324 K HN 0.595 nan 8.250 nan 0.000 0.452 325 L N 0.570 121.804 121.223 0.018 0.000 2.465 325 L HA -0.046 4.294 4.340 -0.001 0.000 0.224 325 L C 1.092 177.993 176.870 0.051 0.000 1.145 325 L CA 0.661 55.507 54.840 0.010 0.000 0.834 325 L CB 0.053 42.115 42.059 0.006 0.000 0.944 325 L HN 0.385 nan 8.230 nan 0.000 0.451 326 D N -1.531 118.963 120.400 0.156 0.000 2.360 326 D HA 0.004 4.644 4.640 -0.001 0.000 0.210 326 D C 0.670 177.061 176.300 0.151 0.000 1.047 326 D CA 0.534 54.633 54.000 0.165 0.000 0.854 326 D CB 0.393 41.305 40.800 0.187 0.000 0.936 326 D HN 0.383 nan 8.370 nan 0.000 0.514 327 H N -0.118 118.932 119.070 -0.032 0.000 2.475 327 H HA 0.343 4.898 4.556 -0.001 0.000 0.276 327 H C 0.269 175.564 175.328 -0.055 0.000 1.126 327 H CA -0.332 55.697 56.048 -0.032 0.000 1.023 327 H CB 0.225 29.976 29.762 -0.017 0.000 1.669 327 H HN 0.011 nan 8.280 nan 0.000 0.573 328 I N 1.086 121.672 120.570 0.026 0.000 2.471 328 I HA -0.011 4.158 4.170 -0.001 0.000 0.286 328 I C 0.793 176.874 176.117 -0.061 0.000 1.079 328 I CA -0.355 60.912 61.300 -0.056 0.000 1.398 328 I CB 0.761 38.700 38.000 -0.101 0.000 1.403 328 I HN 0.189 nan 8.210 nan 0.000 0.530 329 S N 4.830 120.486 115.700 -0.074 0.000 2.599 329 S HA -0.078 4.392 4.470 -0.001 0.000 0.303 329 S C 1.442 175.990 174.600 -0.088 0.000 1.267 329 S CA 0.598 58.753 58.200 -0.075 0.000 1.055 329 S CB 0.788 63.928 63.200 -0.100 0.000 0.790 329 S HN 0.758 nan 8.310 nan 0.000 0.500 330 E N 2.729 122.894 120.200 -0.059 0.000 2.338 330 E HA -0.085 4.265 4.350 -0.001 0.000 0.197 330 E C 2.152 178.711 176.600 -0.068 0.000 1.007 330 E CA 1.458 57.833 56.400 -0.043 0.000 0.849 330 E CB -0.928 28.773 29.700 0.002 0.000 0.774 330 E HN 0.945 nan 8.360 nan 0.000 0.506 331 S N -0.303 115.298 115.700 -0.165 0.000 2.436 331 S HA -0.060 4.409 4.470 -0.001 0.000 0.228 331 S C 2.185 176.605 174.600 -0.301 0.000 1.014 331 S CA 0.900 58.879 58.200 -0.368 0.000 0.950 331 S CB -0.107 62.547 63.200 -0.909 0.000 0.784 331 S HN 0.362 nan 8.310 nan 0.000 0.504 332 V N 3.420 123.203 119.914 -0.218 0.000 2.278 332 V HA -0.145 3.975 4.120 -0.001 0.000 0.251 332 V C -0.225 175.780 176.094 -0.148 0.000 1.062 332 V CA 2.299 64.494 62.300 -0.177 0.000 1.038 332 V CB -1.846 29.884 31.823 -0.155 0.000 0.646 332 V HN 0.397 nan 8.190 nan 0.000 0.447 333 P HA -0.111 nan 4.420 nan 0.000 0.215 333 P C 1.955 179.164 177.300 -0.152 0.000 1.157 333 P CA 1.357 64.395 63.100 -0.103 0.000 0.868 333 P CB -0.084 31.573 31.700 -0.073 0.000 0.788 334 V N -0.642 119.151 119.914 -0.202 0.000 2.343 334 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 334 V C 2.441 178.183 176.094 -0.586 0.000 1.051 334 V CA 1.588 63.643 62.300 -0.408 0.000 1.036 334 V CB -1.243 30.434 31.823 -0.243 0.000 0.654 334 V HN 0.065 nan 8.190 nan 0.000 0.451 335 L N -0.052 120.989 121.223 -0.303 0.000 2.012 335 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 335 L C 2.624 179.464 176.870 -0.050 0.000 1.073 335 L CA 2.308 57.069 54.840 -0.132 0.000 0.748 335 L CB -0.678 41.307 42.059 -0.122 0.000 0.891 335 L HN 0.452 nan 8.230 nan 0.000 0.431 336 E N 0.620 120.777 120.200 -0.073 0.000 2.085 336 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 336 E C 2.258 178.897 176.600 0.065 0.000 0.994 336 E CA 1.340 57.737 56.400 -0.005 0.000 0.801 336 E CB -0.108 29.576 29.700 -0.025 0.000 0.743 336 E HN 0.299 nan 8.360 nan 0.000 0.453 337 L N 0.468 121.691 121.223 0.001 0.000 1.990 337 L HA -0.194 4.145 4.340 -0.001 0.000 0.213 337 L C 2.174 179.249 176.870 0.343 0.000 1.072 337 L CA 1.937 56.839 54.840 0.104 0.000 0.755 337 L CB -0.680 41.322 42.059 -0.094 0.000 0.889 337 L HN 0.270 nan 8.230 nan 0.000 0.432 338 F N -1.113 118.988 119.950 0.252 0.000 2.216 338 F HA -0.198 4.329 4.527 -0.001 0.000 0.300 338 F C 2.440 178.441 175.800 0.336 0.000 1.085 338 F CA 0.646 58.867 58.000 0.369 0.000 1.326 338 F CB -0.400 38.901 39.000 0.502 0.000 1.027 338 F HN 0.103 nan 8.300 nan 0.000 0.497 339 S N -0.014 115.916 115.700 0.383 0.000 2.423 339 S HA -0.140 4.330 4.470 -0.001 0.000 0.231 339 S C 1.472 176.197 174.600 0.209 0.000 1.014 339 S CA 0.712 59.042 58.200 0.218 0.000 0.965 339 S CB -0.342 62.921 63.200 0.105 0.000 0.785 339 S HN 0.355 nan 8.310 nan 0.000 0.495 340 N N 1.252 120.118 118.700 0.277 0.000 2.520 340 N HA 0.052 4.791 4.740 -0.001 0.000 0.185 340 N C 0.212 175.873 175.510 0.252 0.000 1.068 340 N CA 0.459 53.630 53.050 0.201 0.000 0.911 340 N CB -0.248 38.333 38.487 0.158 0.000 0.961 340 N HN 0.454 nan 8.380 nan 0.000 0.446 341 I N 0.641 121.464 120.570 0.422 0.000 2.396 341 I HA 0.003 4.173 4.170 -0.001 0.000 0.289 341 I C 0.305 176.644 176.117 0.370 0.000 1.056 341 I CA -0.656 60.921 61.300 0.463 0.000 1.365 341 I CB 0.385 38.691 38.000 0.510 0.000 1.407 341 I HN 0.066 nan 8.210 nan 0.000 0.509 342 W N 7.267 128.702 121.300 0.225 0.000 2.397 342 W HA 0.339 4.998 4.660 -0.001 0.000 0.327 342 W C 1.189 177.788 176.519 0.133 0.000 1.421 342 W CA 1.311 58.742 57.345 0.145 0.000 1.288 342 W CB 0.501 30.039 29.460 0.131 0.000 1.312 342 W HN 0.790 nan 8.180 nan 0.000 0.559 343 G N 3.135 111.872 108.800 -0.106 0.000 2.218 343 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.216 343 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.216 343 G C -0.233 174.645 174.900 -0.037 0.000 0.994 343 G CA -0.253 44.831 45.100 -0.026 0.000 0.637 343 G HN 1.203 nan 8.290 nan 0.000 0.505 344 A N 0.431 123.251 122.820 0.000 0.000 2.287 344 A HA 0.886 5.206 4.320 -0.001 0.000 0.317 344 A C 0.690 178.220 177.584 -0.090 0.000 1.220 344 A CA 0.821 52.822 52.037 -0.060 0.000 0.835 344 A CB 1.153 20.192 19.000 0.065 0.000 1.180 344 A HN 1.598 nan 8.150 nan 0.000 0.500 345 G N -0.135 108.576 108.800 -0.149 0.000 2.828 345 G HA2 0.409 4.368 3.960 -0.001 0.000 0.244 345 G HA3 0.409 4.368 3.960 -0.001 0.000 0.244 345 G C 0.981 175.818 174.900 -0.105 0.000 1.365 345 G CA 0.647 45.670 45.100 -0.128 0.000 1.041 345 G HN 0.664 nan 8.290 nan 0.000 0.560 346 T N -0.556 113.941 114.554 -0.096 0.000 2.788 346 T HA -0.101 4.249 4.350 -0.001 0.000 0.268 346 T C 2.287 176.933 174.700 -0.091 0.000 1.044 346 T CA 1.836 63.891 62.100 -0.075 0.000 1.139 346 T CB -0.302 68.517 68.868 -0.081 0.000 0.867 346 T HN 0.256 nan 8.240 nan 0.000 0.454 347 K N 0.545 120.872 120.400 -0.122 0.000 2.057 347 K HA -0.020 4.300 4.320 -0.001 0.000 0.207 347 K C 2.474 178.949 176.600 -0.208 0.000 1.049 347 K CA 1.563 57.770 56.287 -0.134 0.000 0.931 347 K CB -1.073 31.352 32.500 -0.126 0.000 0.714 347 K HN 0.368 nan 8.250 nan 0.000 0.440 348 T N 1.361 115.727 114.554 -0.312 0.000 2.821 348 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 348 T C 1.927 176.216 174.700 -0.685 0.000 1.046 348 T CA 1.280 63.003 62.100 -0.628 0.000 1.139 348 T CB -0.137 68.261 68.868 -0.783 0.000 0.871 348 T HN 0.315 nan 8.240 nan 0.000 0.454 349 A N 1.538 124.210 122.820 -0.247 0.000 1.858 349 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 349 A C 2.262 179.999 177.584 0.255 0.000 1.190 349 A CA 1.625 53.776 52.037 0.189 0.000 0.617 349 A CB -0.739 18.410 19.000 0.248 0.000 0.827 349 A HN 0.530 nan 8.150 nan 0.000 0.443 350 Q N -1.247 118.604 119.800 0.084 0.000 2.135 350 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 350 Q C 2.178 178.247 176.000 0.115 0.000 0.981 350 Q CA 1.765 57.627 55.803 0.098 0.000 0.856 350 Q CB -0.309 28.436 28.738 0.012 0.000 0.902 350 Q HN 0.807 nan 8.270 nan 0.000 0.425 351 M N -0.559 119.031 119.600 -0.016 0.000 2.175 351 M HA -0.169 4.310 4.480 -0.001 0.000 0.264 351 M C 1.076 177.404 176.300 0.046 0.000 1.063 351 M CA 1.421 56.693 55.300 -0.047 0.000 1.119 351 M CB 0.010 32.505 32.600 -0.176 0.000 1.377 351 M HN 0.287 nan 8.290 nan 0.000 0.415 352 W N -0.314 120.993 121.300 0.012 0.000 2.436 352 W HA -0.150 4.509 4.660 -0.001 0.000 0.284 352 W C 2.233 178.747 176.519 -0.008 0.000 1.225 352 W CA 0.794 58.088 57.345 -0.086 0.000 1.271 352 W CB -1.408 27.989 29.460 -0.104 0.000 1.114 352 W HN 0.385 nan 8.180 nan 0.000 0.559 353 Y N 1.397 121.903 120.300 0.343 0.000 2.184 353 Y HA -0.240 4.309 4.550 -0.001 0.000 0.290 353 Y C 2.775 178.714 175.900 0.066 0.000 1.129 353 Y CA 2.294 60.552 58.100 0.263 0.000 1.144 353 Y CB -0.590 38.000 38.460 0.218 0.000 0.995 353 Y HN -0.187 nan 8.280 nan 0.000 0.513 354 Q N 0.715 120.591 119.800 0.128 0.000 2.226 354 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 354 Q C 1.468 177.376 176.000 -0.153 0.000 0.975 354 Q CA 1.744 57.545 55.803 -0.004 0.000 0.866 354 Q CB -0.142 28.616 28.738 0.034 0.000 0.915 354 Q HN 0.674 nan 8.270 nan 0.000 0.440 355 Q N -1.609 118.023 119.800 -0.280 0.000 2.444 355 Q HA 0.101 4.440 4.340 -0.001 0.000 0.206 355 Q C 0.775 176.441 176.000 -0.556 0.000 0.948 355 Q CA 0.460 55.950 55.803 -0.522 0.000 0.946 355 Q CB 0.409 28.586 28.738 -0.934 0.000 1.027 355 Q HN 0.594 nan 8.270 nan 0.000 0.513 356 G N 0.360 108.943 108.800 -0.361 0.000 2.175 356 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 356 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 356 G C 0.016 174.958 174.900 0.070 0.000 0.982 356 G CA -0.478 44.517 45.100 -0.175 0.000 0.641 356 G HN 0.366 nan 8.290 nan 0.000 0.527 357 F N 0.452 120.413 119.950 0.019 0.000 2.484 357 F HA 0.512 5.039 4.527 -0.001 0.000 0.360 357 F C 1.738 177.735 175.800 0.329 0.000 1.101 357 F CA -0.720 57.327 58.000 0.079 0.000 1.251 357 F CB 0.677 39.619 39.000 -0.098 0.000 1.132 357 F HN -0.096 nan 8.300 nan 0.000 0.570 358 R N 0.497 121.293 120.500 0.494 0.000 2.646 358 R HA 0.085 4.424 4.340 -0.001 0.000 0.226 358 R C -0.001 176.460 176.300 0.269 0.000 0.928 358 R CA 0.315 56.625 56.100 0.350 0.000 1.010 358 R CB 0.575 30.964 30.300 0.148 0.000 1.516 358 R HN 0.624 nan 8.270 nan 0.000 0.621 359 S N -0.437 115.406 115.700 0.240 0.000 2.648 359 S HA 0.422 4.891 4.470 -0.001 0.000 0.305 359 S C 1.233 175.894 174.600 0.102 0.000 1.094 359 S CA -0.778 57.498 58.200 0.127 0.000 0.983 359 S CB 1.787 64.996 63.200 0.015 0.000 1.101 359 S HN 0.016 nan 8.310 nan 0.000 0.514 360 L N 0.374 121.593 121.223 -0.006 0.000 2.127 360 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 360 L C 2.803 179.541 176.870 -0.220 0.000 1.089 360 L CA 1.776 56.525 54.840 -0.152 0.000 0.757 360 L CB -0.605 41.273 42.059 -0.302 0.000 0.899 360 L HN 0.844 nan 8.230 nan 0.000 0.434 361 E N 0.702 120.799 120.200 -0.170 0.000 2.110 361 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 361 E C 1.641 178.091 176.600 -0.251 0.000 0.988 361 E CA 1.544 57.835 56.400 -0.182 0.000 0.804 361 E CB -0.076 29.549 29.700 -0.125 0.000 0.745 361 E HN 0.352 nan 8.360 nan 0.000 0.458 362 D N -0.189 120.053 120.400 -0.263 0.000 2.117 362 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 362 D C 1.828 177.650 176.300 -0.797 0.000 0.982 362 D CA 0.831 54.577 54.000 -0.425 0.000 0.828 362 D CB -0.108 40.531 40.800 -0.269 0.000 0.967 362 D HN 0.240 nan 8.370 nan 0.000 0.464 363 I N 0.583 120.692 120.570 -0.768 0.000 2.252 363 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 363 I C 2.394 178.101 176.117 -0.684 0.000 1.102 363 I CA 0.874 61.579 61.300 -0.991 0.000 1.385 363 I CB -0.804 36.599 38.000 -0.995 0.000 1.064 363 I HN 0.039 nan 8.210 nan 0.000 0.414 364 R N 0.961 121.182 120.500 -0.464 0.000 2.115 364 R HA -0.121 4.218 4.340 -0.001 0.000 0.230 364 R C 2.370 178.498 176.300 -0.287 0.000 1.111 364 R CA 1.809 57.717 56.100 -0.321 0.000 0.976 364 R CB 0.140 30.295 30.300 -0.242 0.000 0.870 364 R HN 0.480 nan 8.270 nan 0.000 0.445 365 S N -1.302 114.206 115.700 -0.320 0.000 2.483 365 S HA 0.041 4.510 4.470 -0.001 0.000 0.221 365 S C 1.575 176.012 174.600 -0.272 0.000 1.030 365 S CA -0.067 57.982 58.200 -0.252 0.000 0.925 365 S CB 0.413 63.487 63.200 -0.210 0.000 0.795 365 S HN 0.381 nan 8.310 nan 0.000 0.511 366 Q N 0.598 120.136 119.800 -0.437 0.000 2.477 366 Q HA 0.505 4.844 4.340 -0.001 0.000 0.252 366 Q C 0.731 176.529 176.000 -0.336 0.000 0.869 366 Q CA 0.325 55.894 55.803 -0.391 0.000 0.969 366 Q CB 0.334 28.793 28.738 -0.464 0.000 1.144 366 Q HN 0.570 nan 8.270 nan 0.000 0.577 367 A N 1.745 124.185 122.820 -0.632 0.000 2.425 367 A HA 0.340 4.659 4.320 -0.001 0.000 0.242 367 A C 0.204 177.743 177.584 -0.075 0.000 1.077 367 A CA -0.186 51.701 52.037 -0.249 0.000 0.781 367 A CB 0.310 18.894 19.000 -0.693 0.000 1.020 367 A HN 0.262 nan 8.150 nan 0.000 0.494 368 S N 1.232 117.009 115.700 0.128 0.000 2.480 368 S HA 0.653 5.122 4.470 -0.001 0.000 0.286 368 S C -0.623 174.092 174.600 0.192 0.000 1.180 368 S CA -0.571 57.697 58.200 0.114 0.000 1.075 368 S CB 0.440 63.716 63.200 0.125 0.000 0.996 368 S HN 0.460 nan 8.310 nan 0.000 0.487 369 L N 2.888 124.189 121.223 0.130 0.000 2.333 369 L HA 0.602 4.941 4.340 -0.001 0.000 0.269 369 L C 0.961 177.915 176.870 0.140 0.000 1.010 369 L CA -0.452 54.500 54.840 0.186 0.000 0.818 369 L CB 1.899 44.034 42.059 0.127 0.000 1.306 369 L HN 0.965 nan 8.230 nan 0.000 0.430 370 T N -2.895 111.753 114.554 0.157 0.000 2.788 370 T HA 0.146 4.495 4.350 -0.001 0.000 0.287 370 T C 1.180 175.949 174.700 0.114 0.000 1.007 370 T CA -0.151 62.020 62.100 0.119 0.000 1.005 370 T CB 0.505 69.443 68.868 0.118 0.000 1.012 370 T HN 0.605 nan 8.240 nan 0.000 0.530 371 T N 0.930 115.540 114.554 0.094 0.000 2.737 371 T HA -0.163 4.187 4.350 -0.001 0.000 0.269 371 T C 2.099 176.859 174.700 0.101 0.000 1.040 371 T CA 1.842 63.989 62.100 0.079 0.000 1.142 371 T CB -0.339 68.568 68.868 0.064 0.000 0.861 371 T HN 0.671 nan 8.240 nan 0.000 0.456 372 Q N 0.446 120.336 119.800 0.150 0.000 2.123 372 Q HA -0.059 4.280 4.340 -0.001 0.000 0.199 372 Q C 2.575 178.741 176.000 0.277 0.000 0.966 372 Q CA 0.980 56.911 55.803 0.214 0.000 0.845 372 Q CB -0.128 28.836 28.738 0.377 0.000 0.907 372 Q HN 0.631 nan 8.270 nan 0.000 0.439 373 Q N 0.307 120.263 119.800 0.261 0.000 2.079 373 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 373 Q C 2.181 178.299 176.000 0.198 0.000 0.974 373 Q CA 1.175 57.149 55.803 0.284 0.000 0.840 373 Q CB -0.210 28.711 28.738 0.305 0.000 0.898 373 Q HN 0.355 nan 8.270 nan 0.000 0.430 374 A N 1.225 124.117 122.820 0.120 0.000 1.908 374 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 374 A C 2.068 179.650 177.584 -0.002 0.000 1.181 374 A CA 1.273 53.331 52.037 0.035 0.000 0.627 374 A CB -0.671 18.335 19.000 0.010 0.000 0.818 374 A HN 0.306 nan 8.150 nan 0.000 0.445 375 I N -0.487 120.103 120.570 0.033 0.000 2.252 375 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 375 I C 2.659 178.825 176.117 0.082 0.000 1.102 375 I CA 1.079 62.380 61.300 0.002 0.000 1.385 375 I CB -0.566 37.473 38.000 0.066 0.000 1.064 375 I HN 0.411 nan 8.210 nan 0.000 0.414 376 G N 0.794 109.741 108.800 0.245 0.000 2.432 376 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 376 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 376 G C 1.617 176.682 174.900 0.275 0.000 1.135 376 G CA 0.421 45.769 45.100 0.414 0.000 0.767 376 G HN 0.235 nan 8.290 nan 0.000 0.550 377 L N 1.179 122.494 121.223 0.154 0.000 2.068 377 L HA 0.214 4.553 4.340 -0.001 0.000 0.204 377 L C 3.197 180.041 176.870 -0.044 0.000 1.076 377 L CA 2.570 57.467 54.840 0.095 0.000 0.753 377 L CB -0.878 41.182 42.059 0.001 0.000 0.910 377 L HN 0.252 nan 8.230 nan 0.000 0.439 378 K N -1.019 119.255 120.400 -0.210 0.000 2.074 378 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 378 K C 1.640 177.941 176.600 -0.498 0.000 1.048 378 K CA 2.151 58.192 56.287 -0.411 0.000 0.926 378 K CB -1.367 30.755 32.500 -0.629 0.000 0.713 378 K HN 0.732 nan 8.250 nan 0.000 0.444 379 H N -2.096 116.760 119.070 -0.357 0.000 2.488 379 H HA 0.187 4.742 4.556 -0.001 0.000 0.294 379 H C 1.030 176.049 175.328 -0.515 0.000 1.088 379 H CA -0.566 55.084 56.048 -0.664 0.000 1.086 379 H CB -0.592 28.297 29.762 -1.456 0.000 1.569 379 H HN 0.566 nan 8.280 nan 0.000 0.548 380 Y N 2.138 122.335 120.300 -0.171 0.000 2.040 380 Y HA -0.359 4.191 4.550 -0.001 0.000 0.275 380 Y C 2.323 178.236 175.900 0.023 0.000 1.171 380 Y CA 2.225 60.321 58.100 -0.007 0.000 1.123 380 Y CB -0.040 38.431 38.460 0.018 0.000 0.963 380 Y HN 0.094 nan 8.280 nan 0.000 0.493 381 S N 0.166 115.979 115.700 0.188 0.000 2.359 381 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 381 S C 1.524 176.139 174.600 0.026 0.000 1.035 381 S CA 1.505 59.772 58.200 0.112 0.000 1.018 381 S CB -0.549 62.728 63.200 0.129 0.000 0.876 381 S HN 0.546 nan 8.310 nan 0.000 0.448 382 D N 0.726 121.118 120.400 -0.013 0.000 2.123 382 D HA -0.071 4.568 4.640 -0.001 0.000 0.196 382 D C 1.485 177.871 176.300 0.144 0.000 0.992 382 D CA 1.008 55.014 54.000 0.010 0.000 0.833 382 D CB -0.289 40.467 40.800 -0.074 0.000 0.954 382 D HN 0.303 nan 8.370 nan 0.000 0.455 383 F N -0.152 119.807 119.950 0.015 0.000 2.325 383 F HA 0.065 4.591 4.527 -0.001 0.000 0.299 383 F C 2.028 177.803 175.800 -0.041 0.000 1.090 383 F CA 0.037 58.034 58.000 -0.005 0.000 1.392 383 F CB -0.769 38.245 39.000 0.024 0.000 1.053 383 F HN -0.018 nan 8.300 nan 0.000 0.521 384 L N 0.431 121.698 121.223 0.073 0.000 2.478 384 L HA 0.121 4.461 4.340 -0.001 0.000 0.223 384 L C 1.050 177.937 176.870 0.028 0.000 1.140 384 L CA 0.781 55.607 54.840 -0.024 0.000 0.842 384 L CB -1.204 40.745 42.059 -0.182 0.000 0.953 384 L HN 0.074 nan 8.230 nan 0.000 0.452 385 E N 0.714 120.950 120.200 0.059 0.000 2.175 385 E HA 0.431 4.780 4.350 -0.001 0.000 0.278 385 E C -0.330 176.310 176.600 0.066 0.000 0.969 385 E CA -0.831 55.603 56.400 0.058 0.000 0.796 385 E CB 0.370 30.104 29.700 0.058 0.000 1.104 385 E HN 0.170 nan 8.360 nan 0.000 0.395 386 R N 2.042 122.576 120.500 0.056 0.000 2.442 386 R HA 0.245 4.584 4.340 -0.001 0.000 0.291 386 R C 0.699 177.033 176.300 0.057 0.000 1.069 386 R CA -0.142 55.992 56.100 0.057 0.000 1.022 386 R CB 0.363 30.695 30.300 0.053 0.000 0.976 386 R HN 0.840 nan 8.270 nan 0.000 0.443 387 M N 1.935 121.570 119.600 0.058 0.000 2.274 387 M HA 0.452 4.932 4.480 -0.001 0.000 0.344 387 M C -2.381 173.954 176.300 0.059 0.000 1.161 387 M CA -2.056 53.276 55.300 0.054 0.000 1.126 387 M CB 1.093 33.721 32.600 0.047 0.000 1.522 387 M HN 0.077 nan 8.290 nan 0.000 0.461 388 P HA 0.111 nan 4.420 nan 0.000 0.269 388 P C 0.082 177.432 177.300 0.083 0.000 1.209 388 P CA -0.168 62.969 63.100 0.062 0.000 0.776 388 P CB 0.545 32.275 31.700 0.050 0.000 0.876 389 R N 2.575 123.142 120.500 0.112 0.000 2.103 389 R HA -0.280 4.060 4.340 -0.001 0.000 0.242 389 R C 1.793 178.203 176.300 0.183 0.000 1.142 389 R CA 1.968 58.185 56.100 0.195 0.000 0.960 389 R CB -0.450 29.957 30.300 0.177 0.000 0.858 389 R HN 0.426 nan 8.270 nan 0.000 0.439 390 E N 0.864 121.134 120.200 0.116 0.000 2.130 390 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 390 E C 1.667 178.299 176.600 0.054 0.000 0.998 390 E CA 2.058 58.510 56.400 0.087 0.000 0.806 390 E CB -0.170 29.564 29.700 0.058 0.000 0.738 390 E HN 0.515 nan 8.360 nan 0.000 0.459 391 E N -0.811 119.415 120.200 0.043 0.000 2.072 391 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 391 E C 1.951 178.543 176.600 -0.014 0.000 0.985 391 E CA 0.927 57.340 56.400 0.021 0.000 0.801 391 E CB -0.254 29.462 29.700 0.027 0.000 0.750 391 E HN 0.359 nan 8.360 nan 0.000 0.452 392 A N 0.338 123.131 122.820 -0.046 0.000 1.940 392 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 392 A C 2.341 179.744 177.584 -0.302 0.000 1.176 392 A CA 2.071 53.993 52.037 -0.191 0.000 0.631 392 A CB -0.946 17.883 19.000 -0.286 0.000 0.814 392 A HN 0.314 nan 8.150 nan 0.000 0.446 393 T N 0.077 114.509 114.554 -0.204 0.000 2.708 393 T HA -0.158 4.191 4.350 -0.001 0.000 0.266 393 T C 1.748 176.404 174.700 -0.074 0.000 1.037 393 T CA 1.644 63.673 62.100 -0.119 0.000 1.146 393 T CB -0.320 68.592 68.868 0.074 0.000 0.865 393 T HN 0.664 nan 8.240 nan 0.000 0.435 394 E N 0.553 120.729 120.200 -0.040 0.000 2.085 394 E HA -0.089 4.261 4.350 -0.001 0.000 0.194 394 E C 2.221 178.787 176.600 -0.057 0.000 0.994 394 E CA 0.947 57.325 56.400 -0.037 0.000 0.801 394 E CB -0.307 29.384 29.700 -0.015 0.000 0.743 394 E HN 0.488 nan 8.360 nan 0.000 0.453 395 I N 1.167 121.724 120.570 -0.021 0.000 2.179 395 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 395 I C 2.760 178.868 176.117 -0.015 0.000 1.088 395 I CA 0.946 62.284 61.300 0.062 0.000 1.357 395 I CB -0.306 37.768 38.000 0.123 0.000 1.051 395 I HN 0.118 nan 8.210 nan 0.000 0.409 396 E N 1.023 121.175 120.200 -0.081 0.000 2.058 396 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 396 E C 2.107 178.669 176.600 -0.063 0.000 0.997 396 E CA 1.572 57.925 56.400 -0.079 0.000 0.801 396 E CB -0.090 29.527 29.700 -0.138 0.000 0.746 396 E HN 0.446 nan 8.360 nan 0.000 0.450 397 Q N -0.051 119.706 119.800 -0.072 0.000 2.096 397 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 397 Q C 2.327 178.254 176.000 -0.122 0.000 0.982 397 Q CA 1.895 57.656 55.803 -0.071 0.000 0.850 397 Q CB -0.980 27.723 28.738 -0.059 0.000 0.901 397 Q HN 0.319 nan 8.270 nan 0.000 0.422 398 T N 1.331 115.758 114.554 -0.211 0.000 2.684 398 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 398 T C 2.150 176.669 174.700 -0.302 0.000 1.036 398 T CA 1.613 63.487 62.100 -0.377 0.000 1.148 398 T CB -0.315 68.044 68.868 -0.848 0.000 0.863 398 T HN 0.057 nan 8.240 nan 0.000 0.436 399 V N 1.309 121.100 119.914 -0.205 0.000 2.307 399 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 399 V C 2.629 178.694 176.094 -0.049 0.000 1.045 399 V CA 1.875 64.124 62.300 -0.085 0.000 1.024 399 V CB -0.718 31.107 31.823 0.003 0.000 0.651 399 V HN 0.478 nan 8.190 nan 0.000 0.449 400 Q N 0.562 120.340 119.800 -0.037 0.000 2.050 400 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 400 Q C 2.454 178.452 176.000 -0.004 0.000 0.980 400 Q CA 2.638 58.437 55.803 -0.007 0.000 0.840 400 Q CB -0.251 28.488 28.738 0.001 0.000 0.898 400 Q HN 0.663 nan 8.270 nan 0.000 0.424 401 K N 0.268 120.650 120.400 -0.029 0.000 2.063 401 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 401 K C 1.992 178.596 176.600 0.006 0.000 1.048 401 K CA 1.574 57.848 56.287 -0.021 0.000 0.928 401 K CB -1.309 31.160 32.500 -0.052 0.000 0.713 401 K HN 0.508 nan 8.250 nan 0.000 0.442 402 A N 0.845 123.663 122.820 -0.003 0.000 1.898 402 A HA 0.281 4.601 4.320 -0.001 0.000 0.216 402 A C 2.783 180.485 177.584 0.196 0.000 1.181 402 A CA 2.106 54.183 52.037 0.067 0.000 0.620 402 A CB -0.743 18.262 19.000 0.009 0.000 0.819 402 A HN 0.868 nan 8.150 nan 0.000 0.442 403 A N -0.732 122.151 122.820 0.105 0.000 1.872 403 A HA -0.135 4.185 4.320 -0.001 0.000 0.214 403 A C 2.039 179.742 177.584 0.198 0.000 1.187 403 A CA 1.360 53.464 52.037 0.112 0.000 0.614 403 A CB -0.591 18.422 19.000 0.020 0.000 0.826 403 A HN 0.598 nan 8.150 nan 0.000 0.442 404 Q N -0.373 119.499 119.800 0.121 0.000 2.439 404 Q HA -0.080 4.259 4.340 -0.001 0.000 0.211 404 Q C 2.163 178.229 176.000 0.110 0.000 0.978 404 Q CA 0.825 56.689 55.803 0.102 0.000 0.897 404 Q CB -0.372 28.396 28.738 0.051 0.000 0.956 404 Q HN 0.705 nan 8.270 nan 0.000 0.483 405 A N 0.263 123.164 122.820 0.135 0.000 1.930 405 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 405 A C 1.558 179.133 177.584 -0.016 0.000 1.175 405 A CA 1.017 53.069 52.037 0.026 0.000 0.627 405 A CB -0.468 18.511 19.000 -0.036 0.000 0.815 405 A HN 0.291 nan 8.150 nan 0.000 0.443 406 F N -0.536 119.412 119.950 -0.004 0.000 2.293 406 F HA 0.128 4.655 4.527 -0.001 0.000 0.297 406 F C 1.010 176.817 175.800 0.012 0.000 1.089 406 F CA 0.976 58.976 58.000 0.000 0.000 1.377 406 F CB 0.090 39.090 39.000 -0.000 0.000 1.051 406 F HN 0.187 nan 8.300 nan 0.000 0.511 407 N N -0.768 118.068 118.700 0.227 0.000 2.616 407 N HA 0.018 4.758 4.740 -0.001 0.000 0.281 407 N C 0.283 175.878 175.510 0.142 0.000 1.145 407 N CA 0.334 53.482 53.050 0.164 0.000 0.919 407 N CB 1.458 40.055 38.487 0.184 0.000 1.509 407 N HN -0.044 nan 8.380 nan 0.000 0.537 408 S N 0.711 116.471 115.700 0.099 0.000 2.555 408 S HA 0.005 4.474 4.470 -0.001 0.000 0.230 408 S C 1.585 176.211 174.600 0.044 0.000 0.978 408 S CA 0.887 59.124 58.200 0.061 0.000 0.934 408 S CB 0.001 63.224 63.200 0.037 0.000 0.766 408 S HN 0.553 nan 8.310 nan 0.000 0.533 409 G N 0.874 109.736 108.800 0.103 0.000 2.880 409 G HA2 0.311 4.271 3.960 -0.001 0.000 0.209 409 G HA3 0.311 4.271 3.960 -0.001 0.000 0.209 409 G C 0.387 175.047 174.900 -0.401 0.000 1.157 409 G CA -0.428 44.643 45.100 -0.048 0.000 0.779 409 G HN 0.446 nan 8.290 nan 0.000 0.539 410 L N 0.734 121.919 121.223 -0.064 0.000 2.461 410 L HA 0.306 4.645 4.340 -0.001 0.000 0.272 410 L C -0.065 176.737 176.870 -0.113 0.000 1.197 410 L CA -0.092 54.712 54.840 -0.060 0.000 0.836 410 L CB 0.995 43.106 42.059 0.085 0.000 1.105 410 L HN -0.032 nan 8.230 nan 0.000 0.477 411 L N 2.354 123.500 121.223 -0.127 0.000 2.325 411 L HA 0.428 4.767 4.340 -0.001 0.000 0.281 411 L C -0.996 175.868 176.870 -0.011 0.000 1.004 411 L CA -0.446 54.344 54.840 -0.082 0.000 0.823 411 L CB 1.662 43.631 42.059 -0.150 0.000 1.236 411 L HN 0.624 nan 8.230 nan 0.000 0.415 412 C N 3.371 122.704 119.300 0.055 0.000 2.379 412 C HA 0.788 5.248 4.460 -0.001 0.000 0.323 412 C C 0.092 175.168 174.990 0.144 0.000 1.262 412 C CA -0.825 58.249 59.018 0.093 0.000 1.581 412 C CB 1.450 29.227 27.740 0.060 0.000 2.221 412 C HN 0.521 nan 8.230 nan 0.000 0.497 413 V N 2.537 122.564 119.914 0.187 0.000 2.623 413 V HA 0.678 4.797 4.120 -0.001 0.000 0.304 413 V C 0.190 176.387 176.094 0.172 0.000 1.054 413 V CA -0.412 62.009 62.300 0.202 0.000 0.882 413 V CB 1.728 33.709 31.823 0.263 0.000 1.002 413 V HN 1.064 nan 8.190 nan 0.000 0.424 414 A N 3.453 126.380 122.820 0.177 0.000 2.354 414 A HA 0.572 4.891 4.320 -0.001 0.000 0.281 414 A C 0.357 178.092 177.584 0.251 0.000 1.174 414 A CA -0.085 52.048 52.037 0.159 0.000 0.828 414 A CB 0.066 19.088 19.000 0.037 0.000 1.099 414 A HN 0.935 nan 8.150 nan 0.000 0.516 415 C N 1.502 120.911 119.300 0.181 0.000 2.030 415 C HA 0.896 5.355 4.460 -0.001 0.000 0.143 415 C C 1.855 176.945 174.990 0.166 0.000 2.898 415 C CA 0.547 59.669 59.018 0.172 0.000 1.932 415 C CB -0.650 27.198 27.740 0.179 0.000 2.700 415 C HN 1.727 nan 8.230 nan 0.000 0.308 416 G N 0.933 109.811 108.800 0.129 0.000 2.578 416 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.275 416 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.275 416 G C 1.005 175.955 174.900 0.084 0.000 1.271 416 G CA 1.219 46.379 45.100 0.100 0.000 0.941 416 G HN 1.540 nan 8.290 nan 0.000 0.564 417 S N -1.403 114.348 115.700 0.084 0.000 2.442 417 S HA -0.141 4.328 4.470 -0.001 0.000 0.236 417 S C 1.970 176.622 174.600 0.086 0.000 1.007 417 S CA 2.130 60.369 58.200 0.065 0.000 0.965 417 S CB -0.341 62.900 63.200 0.068 0.000 0.773 417 S HN 1.145 nan 8.310 nan 0.000 0.504 418 Y N 2.710 123.015 120.300 0.010 0.000 2.114 418 Y HA -0.033 4.516 4.550 -0.001 0.000 0.284 418 Y C 2.743 178.645 175.900 0.004 0.000 1.143 418 Y CA 1.893 60.000 58.100 0.011 0.000 1.135 418 Y CB -0.524 37.949 38.460 0.022 0.000 0.980 418 Y HN 0.210 nan 8.280 nan 0.000 0.499 419 R N 0.374 120.892 120.500 0.030 0.000 2.189 419 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 419 R C 1.667 177.898 176.300 -0.114 0.000 1.092 419 R CA 0.929 56.988 56.100 -0.068 0.000 0.989 419 R CB -0.113 30.212 30.300 0.041 0.000 0.876 419 R HN 0.277 nan 8.270 nan 0.000 0.457 420 R N -0.024 120.422 120.500 -0.090 0.000 2.346 420 R HA 0.070 4.409 4.340 -0.001 0.000 0.225 420 R C 0.271 176.497 176.300 -0.124 0.000 0.987 420 R CA 0.598 56.629 56.100 -0.115 0.000 1.106 420 R CB 0.294 30.535 30.300 -0.098 0.000 1.090 420 R HN 0.406 nan 8.270 nan 0.000 0.502 421 G N 2.476 111.181 108.800 -0.159 0.000 2.350 421 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.298 421 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.298 421 G C -0.297 174.542 174.900 -0.102 0.000 1.037 421 G CA 0.201 45.205 45.100 -0.160 0.000 1.074 421 G HN 0.090 nan 8.290 nan 0.000 0.511 422 K N -0.389 119.968 120.400 -0.071 0.000 2.123 422 K HA 0.729 5.048 4.320 -0.001 0.000 0.259 422 K C 1.424 178.025 176.600 0.002 0.000 0.960 422 K CA -0.181 56.095 56.287 -0.020 0.000 0.872 422 K CB 1.465 33.974 32.500 0.014 0.000 1.079 422 K HN 0.365 nan 8.250 nan 0.000 0.440 423 A N 1.590 124.417 122.820 0.013 0.000 1.898 423 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 423 A C 1.028 178.644 177.584 0.054 0.000 1.181 423 A CA 1.889 53.942 52.037 0.027 0.000 0.620 423 A CB -0.399 18.614 19.000 0.022 0.000 0.819 423 A HN 0.786 nan 8.150 nan 0.000 0.442 424 T N -4.767 109.821 114.554 0.057 0.000 2.940 424 T HA 0.602 4.952 4.350 -0.001 0.000 0.288 424 T C -0.692 174.057 174.700 0.083 0.000 1.045 424 T CA -0.748 61.394 62.100 0.070 0.000 1.018 424 T CB 1.604 70.505 68.868 0.056 0.000 1.151 424 T HN 0.375 nan 8.240 nan 0.000 0.529 425 C N 0.297 119.647 119.300 0.083 0.000 2.782 425 C HA 0.758 5.217 4.460 -0.001 0.000 0.328 425 C C 1.633 176.660 174.990 0.061 0.000 1.145 425 C CA -0.576 58.492 59.018 0.084 0.000 1.358 425 C CB 1.236 29.042 27.740 0.110 0.000 1.841 425 C HN 1.200 nan 8.230 nan 0.000 0.477 426 G N 0.556 109.388 108.800 0.053 0.000 2.712 426 G HA2 0.355 4.315 3.960 -0.001 0.000 0.212 426 G HA3 0.355 4.315 3.960 -0.001 0.000 0.212 426 G C -0.044 174.866 174.900 0.017 0.000 1.142 426 G CA 1.016 46.141 45.100 0.042 0.000 0.789 426 G HN 0.946 nan 8.290 nan 0.000 0.535 427 D N -2.568 117.840 120.400 0.014 0.000 2.792 427 D HA 0.414 5.053 4.640 -0.001 0.000 0.335 427 D C -1.387 174.907 176.300 -0.009 0.000 1.353 427 D CA -0.687 53.301 54.000 -0.020 0.000 0.839 427 D CB 1.266 42.043 40.800 -0.038 0.000 1.396 427 D HN -0.024 nan 8.370 nan 0.000 0.479 428 V N 0.198 120.094 119.914 -0.030 0.000 2.623 428 V HA 0.493 4.613 4.120 -0.001 0.000 0.304 428 V C -1.451 174.629 176.094 -0.023 0.000 1.054 428 V CA -0.768 61.509 62.300 -0.038 0.000 0.882 428 V CB 1.811 33.593 31.823 -0.068 0.000 1.002 428 V HN 0.595 nan 8.190 nan 0.000 0.424 429 D N 3.968 124.364 120.400 -0.007 0.000 2.440 429 D HA 0.364 5.003 4.640 -0.001 0.000 0.239 429 D C -0.262 176.035 176.300 -0.004 0.000 1.084 429 D CA -0.157 53.830 54.000 -0.021 0.000 0.843 429 D CB 2.623 43.411 40.800 -0.019 0.000 1.097 429 D HN 0.491 nan 8.370 nan 0.000 0.531 430 V N 0.667 120.579 119.914 -0.004 0.000 2.333 430 V HA 0.440 4.560 4.120 -0.001 0.000 0.274 430 V C -0.236 175.881 176.094 0.039 0.000 1.028 430 V CA -0.888 61.431 62.300 0.032 0.000 0.851 430 V CB 1.121 32.967 31.823 0.037 0.000 1.000 430 V HN 0.270 nan 8.190 nan 0.000 0.456 431 L N 6.821 128.100 121.223 0.092 0.000 2.326 431 L HA 0.707 5.047 4.340 -0.001 0.000 0.278 431 L C -0.361 176.616 176.870 0.179 0.000 1.092 431 L CA 0.031 54.961 54.840 0.150 0.000 0.810 431 L CB 0.764 42.991 42.059 0.279 0.000 1.153 431 L HN 0.712 nan 8.230 nan 0.000 0.439 432 I N 4.176 124.832 120.570 0.142 0.000 2.647 432 I HA 0.551 4.720 4.170 -0.001 0.000 0.295 432 I C -0.221 175.915 176.117 0.031 0.000 1.078 432 I CA -0.361 60.987 61.300 0.080 0.000 1.048 432 I CB 2.297 40.348 38.000 0.085 0.000 1.239 432 I HN 0.666 nan 8.210 nan 0.000 0.421 433 T N 2.784 117.282 114.554 -0.092 0.000 2.711 433 T HA 0.409 4.758 4.350 -0.001 0.000 0.302 433 T C -2.016 172.646 174.700 -0.062 0.000 1.373 433 T CA -0.442 61.591 62.100 -0.111 0.000 1.000 433 T CB 1.677 70.343 68.868 -0.337 0.000 1.483 433 T HN 0.625 nan 8.240 nan 0.000 0.499 434 H N 0.658 119.671 119.070 -0.095 0.000 2.856 434 H HA 0.380 4.936 4.556 -0.001 0.000 0.355 434 H C -2.351 172.775 175.328 -0.336 0.000 1.079 434 H CA -1.699 54.270 56.048 -0.132 0.000 1.240 434 H CB 2.642 32.394 29.762 -0.018 0.000 1.701 434 H HN 0.298 nan 8.280 nan 0.000 0.527 435 P HA -0.164 nan 4.420 nan 0.000 0.216 435 P C 0.786 177.796 177.300 -0.483 0.000 1.150 435 P CA 1.758 64.215 63.100 -1.072 0.000 0.843 435 P CB 0.278 31.578 31.700 -0.666 0.000 0.787 436 D N -1.871 118.539 120.400 0.017 0.000 2.310 436 D HA -0.021 4.619 4.640 -0.001 0.000 0.212 436 D C 1.518 177.832 176.300 0.023 0.000 0.965 436 D CA 1.164 55.172 54.000 0.013 0.000 0.879 436 D CB -1.200 39.606 40.800 0.010 0.000 0.921 436 D HN 0.232 nan 8.370 nan 0.000 0.510 437 G N -0.141 108.688 108.800 0.049 0.000 2.179 437 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 437 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 437 G C 1.298 176.315 174.900 0.196 0.000 0.977 437 G CA 0.458 45.619 45.100 0.102 0.000 0.641 437 G HN 0.338 nan 8.290 nan 0.000 0.533 438 R N -0.590 120.034 120.500 0.206 0.000 2.562 438 R HA 0.273 4.613 4.340 -0.001 0.000 0.191 438 R C 2.209 178.569 176.300 0.100 0.000 0.835 438 R CA 0.808 57.026 56.100 0.197 0.000 1.036 438 R CB -0.927 29.407 30.300 0.057 0.000 1.437 438 R HN 0.233 nan 8.270 nan 0.000 0.654 439 S N 2.177 117.852 115.700 -0.042 0.000 2.528 439 S HA -0.115 4.354 4.470 -0.001 0.000 0.244 439 S C 1.468 176.045 174.600 -0.038 0.000 0.982 439 S CA 1.114 59.206 58.200 -0.180 0.000 0.953 439 S CB -0.443 62.402 63.200 -0.592 0.000 0.754 439 S HN 0.425 nan 8.310 nan 0.000 0.529 440 H N 0.760 119.821 119.070 -0.015 0.000 2.529 440 H HA 0.192 4.747 4.556 -0.001 0.000 0.277 440 H C 0.496 175.843 175.328 0.032 0.000 0.999 440 H CA 0.088 56.166 56.048 0.050 0.000 1.256 440 H CB -0.292 29.520 29.762 0.084 0.000 1.402 440 H HN 0.243 nan 8.280 nan 0.000 0.566 441 R N 0.591 120.755 120.500 -0.559 0.000 2.442 441 R HA 0.244 4.583 4.340 -0.001 0.000 0.291 441 R C 0.920 177.124 176.300 -0.160 0.000 1.069 441 R CA 0.693 56.544 56.100 -0.415 0.000 1.022 441 R CB 0.475 30.553 30.300 -0.370 0.000 0.976 441 R HN 0.561 nan 8.270 nan 0.000 0.443 442 G N 2.508 111.252 108.800 -0.093 0.000 2.179 442 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 442 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 442 G C 0.726 175.601 174.900 -0.040 0.000 0.977 442 G CA -0.079 44.999 45.100 -0.037 0.000 0.641 442 G HN 0.522 nan 8.290 nan 0.000 0.533 443 I N -0.193 120.351 120.570 -0.043 0.000 2.400 443 I HA 0.130 4.300 4.170 -0.001 0.000 0.248 443 I C 2.337 178.381 176.117 -0.120 0.000 1.109 443 I CA 1.069 62.301 61.300 -0.113 0.000 1.425 443 I CB -1.231 36.742 38.000 -0.045 0.000 1.094 443 I HN 0.231 nan 8.210 nan 0.000 0.425 444 F N 2.294 122.160 119.950 -0.139 0.000 2.024 444 F HA -0.350 4.176 4.527 -0.001 0.000 0.296 444 F C 2.852 178.563 175.800 -0.149 0.000 1.137 444 F CA 2.403 60.333 58.000 -0.116 0.000 1.200 444 F CB -0.550 38.422 39.000 -0.047 0.000 0.954 444 F HN -0.018 nan 8.300 nan 0.000 0.497 445 S N 0.467 116.167 115.700 -0.000 0.000 2.365 445 S HA -0.249 4.220 4.470 -0.001 0.000 0.225 445 S C 2.000 176.469 174.600 -0.217 0.000 1.039 445 S CA 1.670 59.798 58.200 -0.120 0.000 1.033 445 S CB -0.463 62.753 63.200 0.027 0.000 0.887 445 S HN 0.382 nan 8.310 nan 0.000 0.447 446 R N 0.353 120.716 120.500 -0.229 0.000 2.073 446 R HA -0.054 4.285 4.340 -0.001 0.000 0.234 446 R C 2.393 178.399 176.300 -0.491 0.000 1.134 446 R CA 1.248 57.166 56.100 -0.302 0.000 0.952 446 R CB -0.742 29.327 30.300 -0.386 0.000 0.850 446 R HN 0.304 nan 8.270 nan 0.000 0.433 447 L N 1.393 122.230 121.223 -0.643 0.000 2.042 447 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 447 L C 2.004 178.655 176.870 -0.365 0.000 1.076 447 L CA 1.642 56.164 54.840 -0.530 0.000 0.749 447 L CB -0.414 41.390 42.059 -0.425 0.000 0.893 447 L HN 0.136 nan 8.230 nan 0.000 0.432 448 L N -0.374 120.568 121.223 -0.468 0.000 2.056 448 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 448 L C 2.731 179.428 176.870 -0.290 0.000 1.078 448 L CA 1.640 56.180 54.840 -0.500 0.000 0.749 448 L CB -1.572 40.060 42.059 -0.711 0.000 0.901 448 L HN 0.499 nan 8.230 nan 0.000 0.433 449 D N -1.066 119.211 120.400 -0.205 0.000 2.117 449 D HA -0.215 4.425 4.640 -0.001 0.000 0.197 449 D C 2.278 178.555 176.300 -0.039 0.000 0.987 449 D CA 1.453 55.395 54.000 -0.095 0.000 0.829 449 D CB -0.493 40.276 40.800 -0.052 0.000 0.961 449 D HN 0.301 nan 8.370 nan 0.000 0.460 450 S N -0.480 115.213 115.700 -0.011 0.000 2.351 450 S HA -0.117 4.352 4.470 -0.001 0.000 0.220 450 S C 2.206 176.823 174.600 0.029 0.000 1.035 450 S CA 1.489 59.728 58.200 0.065 0.000 1.031 450 S CB -0.464 62.849 63.200 0.187 0.000 0.928 450 S HN 0.538 nan 8.310 nan 0.000 0.433 451 L N 0.703 121.925 121.223 -0.002 0.000 2.191 451 L HA 0.036 4.375 4.340 -0.001 0.000 0.212 451 L C 2.826 179.736 176.870 0.067 0.000 1.103 451 L CA 1.216 56.091 54.840 0.058 0.000 0.769 451 L CB -0.395 41.721 42.059 0.095 0.000 0.908 451 L HN 0.319 nan 8.230 nan 0.000 0.438 452 R N -0.598 119.896 120.500 -0.010 0.000 2.275 452 R HA -0.060 4.279 4.340 -0.001 0.000 0.199 452 R C 2.078 178.387 176.300 0.014 0.000 0.989 452 R CA 0.479 56.573 56.100 -0.009 0.000 1.016 452 R CB 0.249 30.520 30.300 -0.048 0.000 0.918 452 R HN 0.372 nan 8.270 nan 0.000 0.473 453 Q N -0.194 119.617 119.800 0.018 0.000 2.297 453 Q HA -0.090 4.250 4.340 -0.001 0.000 0.203 453 Q C 1.219 177.236 176.000 0.029 0.000 0.931 453 Q CA 0.772 56.587 55.803 0.021 0.000 0.885 453 Q CB 0.425 29.174 28.738 0.019 0.000 0.991 453 Q HN 0.436 nan 8.270 nan 0.000 0.498 454 E N -0.030 120.194 120.200 0.040 0.000 2.511 454 E HA -0.042 4.307 4.350 -0.001 0.000 0.196 454 E C 0.569 177.210 176.600 0.067 0.000 1.066 454 E CA 0.564 56.989 56.400 0.042 0.000 0.871 454 E CB 0.003 29.723 29.700 0.033 0.000 0.863 454 E HN 0.446 nan 8.360 nan 0.000 0.520 455 G N 0.582 109.425 108.800 0.073 0.000 2.162 455 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 455 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 455 G C 0.392 175.361 174.900 0.114 0.000 0.976 455 G CA 0.361 45.504 45.100 0.072 0.000 0.655 455 G HN 0.447 nan 8.290 nan 0.000 0.533 456 F N 0.801 120.730 119.950 -0.035 0.000 2.098 456 F HA 0.339 4.866 4.527 -0.001 0.000 0.294 456 F C 1.513 177.292 175.800 -0.035 0.000 1.107 456 F CA 0.792 58.764 58.000 -0.045 0.000 1.234 456 F CB -0.095 38.873 39.000 -0.052 0.000 1.002 456 F HN 0.125 nan 8.300 nan 0.000 0.472 457 L N 1.669 122.827 121.223 -0.109 0.000 2.315 457 L HA 0.147 4.486 4.340 -0.001 0.000 0.283 457 L C 1.455 178.289 176.870 -0.061 0.000 1.089 457 L CA 0.234 54.972 54.840 -0.170 0.000 0.833 457 L CB 0.896 42.902 42.059 -0.088 0.000 1.170 457 L HN 0.231 nan 8.230 nan 0.000 0.442 458 T N -1.735 112.789 114.554 -0.050 0.000 3.010 458 T HA 0.127 4.477 4.350 -0.001 0.000 0.252 458 T C 0.286 175.043 174.700 0.095 0.000 1.047 458 T CA 0.138 62.272 62.100 0.057 0.000 1.140 458 T CB 0.165 69.129 68.868 0.161 0.000 0.885 458 T HN 0.537 nan 8.240 nan 0.000 0.464 459 D N 0.216 120.670 120.400 0.090 0.000 2.596 459 D HA 0.608 5.247 4.640 -0.001 0.000 0.234 459 D C -1.913 174.421 176.300 0.057 0.000 1.181 459 D CA -0.675 53.379 54.000 0.090 0.000 0.856 459 D CB 1.716 42.602 40.800 0.143 0.000 1.498 459 D HN -0.010 nan 8.370 nan 0.000 0.446 460 D N 0.690 121.108 120.400 0.030 0.000 2.481 460 D HA 0.343 4.983 4.640 -0.001 0.000 0.246 460 D C 0.313 176.541 176.300 -0.120 0.000 1.109 460 D CA -0.416 53.572 54.000 -0.019 0.000 0.845 460 D CB 1.833 42.687 40.800 0.090 0.000 1.160 460 D HN 0.232 nan 8.370 nan 0.000 0.534 461 L N 1.122 122.170 121.223 -0.292 0.000 2.145 461 L HA 0.230 4.570 4.340 -0.001 0.000 0.201 461 L C 0.173 176.946 176.870 -0.162 0.000 1.075 461 L CA 0.583 55.233 54.840 -0.316 0.000 0.773 461 L CB 0.348 41.973 42.059 -0.724 0.000 0.936 461 L HN 0.175 nan 8.230 nan 0.000 0.451 462 V N -0.830 118.958 119.914 -0.210 0.000 2.501 462 V HA 0.158 4.277 4.120 -0.001 0.000 0.277 462 V C 0.693 176.751 176.094 -0.059 0.000 1.004 462 V CA -0.267 61.995 62.300 -0.064 0.000 0.862 462 V CB 1.375 33.199 31.823 0.002 0.000 1.035 462 V HN 0.066 nan 8.190 nan 0.000 0.448 463 S N 2.339 118.082 115.700 0.072 0.000 2.374 463 S HA -0.167 4.303 4.470 -0.001 0.000 0.227 463 S C 0.735 175.566 174.600 0.385 0.000 1.037 463 S CA 1.671 60.015 58.200 0.240 0.000 1.024 463 S CB -0.020 63.288 63.200 0.180 0.000 0.861 463 S HN 0.818 nan 8.310 nan 0.000 0.456 464 Q N -0.232 119.737 119.800 0.282 0.000 2.327 464 Q HA 0.307 4.646 4.340 -0.001 0.000 0.265 464 Q C -1.959 174.124 176.000 0.138 0.000 0.993 464 Q CA -0.364 55.624 55.803 0.308 0.000 0.885 464 Q CB 1.584 30.520 28.738 0.330 0.000 1.379 464 Q HN 0.223 nan 8.270 nan 0.000 0.408 465 E N 3.797 124.041 120.200 0.074 0.000 2.220 465 E HA 0.247 4.596 4.350 -0.001 0.000 0.256 465 E C -1.281 175.309 176.600 -0.016 0.000 0.881 465 E CA -0.269 56.157 56.400 0.043 0.000 0.766 465 E CB 1.323 31.066 29.700 0.072 0.000 1.187 465 E HN 0.569 nan 8.360 nan 0.000 0.419 466 E N 3.707 123.903 120.200 -0.007 0.000 2.055 466 E HA 0.170 4.519 4.350 -0.001 0.000 0.274 466 E C -0.640 175.977 176.600 0.028 0.000 0.949 466 E CA -0.513 55.875 56.400 -0.020 0.000 0.775 466 E CB 0.879 30.564 29.700 -0.024 0.000 1.097 466 E HN 0.267 nan 8.360 nan 0.000 0.404 467 N N 3.336 122.073 118.700 0.063 0.000 2.626 467 N HA 0.214 4.953 4.740 -0.001 0.000 0.242 467 N C 0.294 175.921 175.510 0.196 0.000 1.005 467 N CA 0.505 53.632 53.050 0.128 0.000 0.905 467 N CB 0.955 39.529 38.487 0.144 0.000 1.128 467 N HN 0.738 nan 8.380 nan 0.000 0.512 468 G N 3.143 111.987 108.800 0.074 0.000 2.550 468 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.277 468 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.277 468 G C 0.318 175.247 174.900 0.048 0.000 1.190 468 G CA 0.084 45.174 45.100 -0.017 0.000 0.971 468 G HN 0.611 nan 8.290 nan 0.000 0.559 469 Q N 0.778 120.621 119.800 0.072 0.000 2.365 469 Q HA 0.145 4.484 4.340 -0.001 0.000 0.203 469 Q C 0.917 176.998 176.000 0.134 0.000 0.929 469 Q CA 0.308 56.170 55.803 0.100 0.000 0.948 469 Q CB 0.201 29.011 28.738 0.119 0.000 1.043 469 Q HN 0.558 nan 8.270 nan 0.000 0.505 470 Q N 0.790 120.683 119.800 0.155 0.000 2.230 470 Q HA 0.283 4.622 4.340 -0.001 0.000 0.253 470 Q C -0.712 175.277 176.000 -0.018 0.000 0.919 470 Q CA -0.082 55.788 55.803 0.112 0.000 0.908 470 Q CB 1.348 30.180 28.738 0.157 0.000 1.245 470 Q HN 0.116 nan 8.270 nan 0.000 0.437 471 Q N 1.809 121.524 119.800 -0.143 0.000 2.331 471 Q HA 0.439 4.778 4.340 -0.001 0.000 0.267 471 Q C -1.182 174.579 176.000 -0.399 0.000 1.006 471 Q CA -0.458 55.054 55.803 -0.486 0.000 0.818 471 Q CB 2.442 30.593 28.738 -0.979 0.000 1.276 471 Q HN 0.279 nan 8.270 nan 0.000 0.450 472 K N 1.968 122.227 120.400 -0.235 0.000 2.318 472 K HA 0.467 4.786 4.320 -0.001 0.000 0.249 472 K C -1.957 174.849 176.600 0.343 0.000 0.942 472 K CA -0.724 55.605 56.287 0.070 0.000 0.808 472 K CB 1.487 34.028 32.500 0.069 0.000 1.189 472 K HN 0.582 nan 8.250 nan 0.000 0.428 473 Y N 4.030 124.503 120.300 0.288 0.000 2.391 473 Y HA 0.465 5.015 4.550 -0.001 0.000 0.341 473 Y C -1.793 174.150 175.900 0.072 0.000 0.965 473 Y CA -0.866 57.376 58.100 0.238 0.000 1.067 473 Y CB 1.152 39.712 38.460 0.166 0.000 1.199 473 Y HN 0.412 nan 8.280 nan 0.000 0.450 474 L N 7.369 128.180 121.223 -0.687 0.000 2.345 474 L HA 0.804 5.143 4.340 -0.001 0.000 0.274 474 L C 0.123 176.394 176.870 -0.999 0.000 0.999 474 L CA -0.423 54.058 54.840 -0.599 0.000 0.849 474 L CB 1.139 43.034 42.059 -0.274 0.000 1.220 474 L HN 0.900 nan 8.230 nan 0.000 0.422 475 G N 2.219 110.502 108.800 -0.861 0.000 2.911 475 G HA2 0.746 4.706 3.960 -0.001 0.000 0.299 475 G HA3 0.746 4.706 3.960 -0.001 0.000 0.299 475 G C -1.472 173.272 174.900 -0.259 0.000 1.283 475 G CA -0.444 44.326 45.100 -0.550 0.000 0.805 475 G HN 0.137 nan 8.290 nan 0.000 0.548 476 V N -0.401 119.457 119.914 -0.093 0.000 2.823 476 V HA 0.689 4.808 4.120 -0.001 0.000 0.312 476 V C 0.124 176.124 176.094 -0.156 0.000 1.072 476 V CA -0.630 61.628 62.300 -0.069 0.000 0.937 476 V CB 0.924 32.787 31.823 0.067 0.000 1.013 476 V HN 1.406 nan 8.190 nan 0.000 0.430 477 C N 2.968 122.106 119.300 -0.269 0.000 3.236 477 C HA 0.981 5.440 4.460 -0.001 0.000 0.312 477 C C -0.795 173.916 174.990 -0.466 0.000 1.374 477 C CA -0.877 57.779 59.018 -0.603 0.000 1.455 477 C CB 2.059 29.093 27.740 -1.176 0.000 1.834 477 C HN 1.120 nan 8.230 nan 0.000 0.460 478 R N 1.500 121.711 120.500 -0.482 0.000 2.522 478 R HA 0.563 4.902 4.340 -0.001 0.000 0.273 478 R C -1.670 174.619 176.300 -0.018 0.000 1.133 478 R CA -0.621 55.302 56.100 -0.296 0.000 0.969 478 R CB 1.138 31.115 30.300 -0.539 0.000 1.235 478 R HN 0.955 nan 8.270 nan 0.000 0.433 479 L N 5.390 126.657 121.223 0.073 0.000 2.453 479 L HA 0.281 4.621 4.340 -0.001 0.000 0.272 479 L C -1.851 175.055 176.870 0.060 0.000 1.182 479 L CA -1.688 53.237 54.840 0.141 0.000 0.858 479 L CB 0.572 42.683 42.059 0.087 0.000 1.120 479 L HN 0.456 nan 8.230 nan 0.000 0.474 480 P HA 0.205 nan 4.420 nan 0.000 0.266 480 P C 0.007 177.313 177.300 0.010 0.000 1.195 480 P CA 0.350 63.466 63.100 0.027 0.000 0.768 480 P CB 0.738 32.449 31.700 0.018 0.000 0.838 481 G N 2.458 111.260 108.800 0.005 0.000 2.440 481 G HA2 0.040 3.999 3.960 -0.001 0.000 0.684 481 G HA3 0.040 3.999 3.960 -0.001 0.000 0.684 481 G C -3.124 171.776 174.900 0.000 0.000 1.309 481 G CA -0.995 44.106 45.100 0.002 0.000 0.931 481 G HN 0.502 nan 8.290 nan 0.000 0.612 482 P HA 0.474 nan 4.420 nan 0.000 0.274 482 P C 0.861 178.163 177.300 0.005 0.000 1.237 482 P CA 1.258 64.361 63.100 0.005 0.000 0.793 482 P CB 0.906 32.610 31.700 0.006 0.000 0.977 483 G N 1.536 110.341 108.800 0.008 0.000 2.338 483 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.296 483 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.296 483 G C -0.102 174.800 174.900 0.005 0.000 1.040 483 G CA -0.283 44.823 45.100 0.011 0.000 1.004 483 G HN 0.584 nan 8.290 nan 0.000 0.509 484 R N 0.157 120.652 120.500 -0.008 0.000 2.360 484 R HA 0.383 4.723 4.340 -0.001 0.000 0.318 484 R C 0.746 177.014 176.300 -0.055 0.000 0.950 484 R CA -0.788 55.293 56.100 -0.031 0.000 0.837 484 R CB 0.984 31.255 30.300 -0.049 0.000 1.165 484 R HN 0.351 nan 8.270 nan 0.000 0.458 485 R N 1.340 121.824 120.500 -0.026 0.000 2.707 485 R HA 0.168 4.507 4.340 -0.001 0.000 0.270 485 R C -0.208 176.042 176.300 -0.083 0.000 1.083 485 R CA -0.462 55.640 56.100 0.003 0.000 1.182 485 R CB 0.434 30.757 30.300 0.038 0.000 1.084 485 R HN 0.475 nan 8.270 nan 0.000 0.528 486 H N 1.298 120.303 119.070 -0.108 0.000 2.562 486 H HA 0.258 4.814 4.556 -0.001 0.000 0.314 486 H C -0.033 175.305 175.328 0.017 0.000 1.079 486 H CA -0.050 55.889 56.048 -0.182 0.000 1.349 486 H CB 0.694 30.108 29.762 -0.580 0.000 1.432 486 H HN 0.013 nan 8.280 nan 0.000 0.479 487 R N 2.596 123.151 120.500 0.093 0.000 2.711 487 R HA 0.406 4.745 4.340 -0.001 0.000 0.284 487 R C -0.112 176.180 176.300 -0.014 0.000 0.968 487 R CA -1.113 55.049 56.100 0.103 0.000 0.924 487 R CB 1.392 31.700 30.300 0.014 0.000 1.162 487 R HN 0.540 nan 8.270 nan 0.000 0.465 488 R N 1.763 122.158 120.500 -0.174 0.000 2.421 488 R HA 0.169 4.508 4.340 -0.001 0.000 0.305 488 R C -0.242 175.943 176.300 -0.193 0.000 1.039 488 R CA -0.447 55.431 56.100 -0.371 0.000 1.003 488 R CB 0.014 30.023 30.300 -0.486 0.000 0.959 488 R HN 0.302 nan 8.270 nan 0.000 0.427 489 L N 3.312 124.430 121.223 -0.175 0.000 2.385 489 L HA 0.454 4.793 4.340 -0.001 0.000 0.273 489 L C -1.236 175.614 176.870 -0.033 0.000 0.990 489 L CA -0.460 54.338 54.840 -0.070 0.000 0.821 489 L CB 2.061 44.100 42.059 -0.033 0.000 1.279 489 L HN 0.410 nan 8.230 nan 0.000 0.412 490 D N 5.411 125.810 120.400 -0.001 0.000 2.498 490 D HA 0.578 5.218 4.640 -0.001 0.000 0.247 490 D C -0.740 175.600 176.300 0.067 0.000 1.070 490 D CA 0.257 54.266 54.000 0.015 0.000 0.842 490 D CB 2.403 43.172 40.800 -0.051 0.000 1.361 490 D HN 0.453 nan 8.370 nan 0.000 0.484 491 I N 2.673 123.341 120.570 0.164 0.000 2.439 491 I HA 0.365 4.535 4.170 -0.001 0.000 0.285 491 I C -0.856 175.364 176.117 0.172 0.000 1.021 491 I CA -0.770 60.624 61.300 0.157 0.000 1.091 491 I CB 1.386 39.491 38.000 0.175 0.000 1.242 491 I HN 0.097 nan 8.210 nan 0.000 0.439 492 I N 7.083 127.678 120.570 0.042 0.000 2.433 492 I HA 0.469 4.639 4.170 -0.001 0.000 0.292 492 I C -0.360 175.818 176.117 0.103 0.000 1.001 492 I CA -0.760 60.546 61.300 0.011 0.000 1.119 492 I CB 1.975 39.821 38.000 -0.256 0.000 1.289 492 I HN 0.093 nan 8.210 nan 0.000 0.438 493 V N 6.304 126.293 119.914 0.124 0.000 2.487 493 V HA 0.758 4.878 4.120 -0.001 0.000 0.298 493 V C -0.316 175.875 176.094 0.162 0.000 1.028 493 V CA -0.655 61.742 62.300 0.161 0.000 0.860 493 V CB 1.949 33.892 31.823 0.200 0.000 0.991 493 V HN 0.603 nan 8.190 nan 0.000 0.427 494 V N 3.395 123.416 119.914 0.178 0.000 3.078 494 V HA 0.812 4.931 4.120 -0.001 0.000 0.311 494 V C -2.807 173.267 176.094 -0.032 0.000 1.138 494 V CA -2.617 59.776 62.300 0.155 0.000 1.007 494 V CB 2.530 34.466 31.823 0.188 0.000 1.045 494 V HN 0.644 nan 8.190 nan 0.000 0.432 495 P HA 0.122 nan 4.420 nan 0.000 0.275 495 P C -0.043 177.162 177.300 -0.158 0.000 1.228 495 P CA 0.100 62.930 63.100 -0.450 0.000 0.786 495 P CB 0.808 32.471 31.700 -0.063 0.000 0.927 496 Y N 3.147 123.275 120.300 -0.287 0.000 2.139 496 Y HA -0.292 4.257 4.550 -0.001 0.000 0.282 496 Y C 2.603 178.532 175.900 0.049 0.000 1.179 496 Y CA 2.867 60.905 58.100 -0.103 0.000 1.161 496 Y CB -0.906 37.505 38.460 -0.081 0.000 0.970 496 Y HN 0.434 nan 8.280 nan 0.000 0.511 497 S N -0.756 114.966 115.700 0.038 0.000 2.469 497 S HA -0.166 4.303 4.470 -0.001 0.000 0.238 497 S C 1.332 175.929 174.600 -0.005 0.000 0.998 497 S CA 1.479 59.681 58.200 0.003 0.000 0.957 497 S CB -0.411 62.821 63.200 0.053 0.000 0.764 497 S HN 0.691 nan 8.310 nan 0.000 0.514 498 E N -0.533 119.686 120.200 0.031 0.000 2.498 498 E HA 0.215 4.564 4.350 -0.001 0.000 0.203 498 E C 0.830 177.497 176.600 0.111 0.000 1.013 498 E CA -0.369 56.073 56.400 0.069 0.000 0.927 498 E CB -0.085 29.686 29.700 0.118 0.000 1.012 498 E HN 0.482 nan 8.360 nan 0.000 0.482 499 F N 2.630 122.501 119.950 -0.131 0.000 2.091 499 F HA -0.252 4.275 4.527 -0.001 0.000 0.299 499 F C 2.234 178.005 175.800 -0.048 0.000 1.103 499 F CA 1.635 59.569 58.000 -0.111 0.000 1.228 499 F CB -0.601 38.224 39.000 -0.291 0.000 0.984 499 F HN 0.027 nan 8.300 nan 0.000 0.477 500 A N -0.618 122.118 122.820 -0.141 0.000 1.865 500 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 500 A C 2.475 179.998 177.584 -0.102 0.000 1.191 500 A CA 2.013 53.939 52.037 -0.186 0.000 0.623 500 A CB -1.647 17.303 19.000 -0.084 0.000 0.826 500 A HN 0.548 nan 8.150 nan 0.000 0.444 501 C N -1.189 118.083 119.300 -0.047 0.000 2.440 501 C HA 0.132 4.592 4.460 -0.001 0.000 0.278 501 C C 3.315 178.292 174.990 -0.022 0.000 1.295 501 C CA 0.586 59.581 59.018 -0.038 0.000 1.738 501 C CB -1.337 26.377 27.740 -0.043 0.000 1.987 501 C HN 0.700 nan 8.230 nan 0.000 0.492 502 A N 0.142 122.979 122.820 0.028 0.000 1.902 502 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 502 A C 2.144 179.855 177.584 0.211 0.000 1.181 502 A CA 1.340 53.466 52.037 0.148 0.000 0.623 502 A CB -0.628 18.568 19.000 0.327 0.000 0.818 502 A HN 0.585 nan 8.150 nan 0.000 0.443 503 L N -1.174 120.080 121.223 0.051 0.000 2.012 503 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 503 L C 2.590 179.486 176.870 0.044 0.000 1.073 503 L CA 1.460 56.300 54.840 0.000 0.000 0.748 503 L CB -0.349 41.555 42.059 -0.259 0.000 0.891 503 L HN 0.496 nan 8.230 nan 0.000 0.431 504 L N -1.283 119.951 121.223 0.019 0.000 2.017 504 L HA -0.280 4.059 4.340 -0.001 0.000 0.208 504 L C 2.381 179.284 176.870 0.054 0.000 1.073 504 L CA 1.812 56.679 54.840 0.044 0.000 0.745 504 L CB -0.778 41.296 42.059 0.026 0.000 0.894 504 L HN 0.184 nan 8.230 nan 0.000 0.432 505 Y N -0.465 119.752 120.300 -0.140 0.000 2.114 505 Y HA -0.266 4.283 4.550 -0.001 0.000 0.284 505 Y C 2.106 177.851 175.900 -0.259 0.000 1.143 505 Y CA 2.031 59.965 58.100 -0.277 0.000 1.135 505 Y CB -0.577 37.554 38.460 -0.548 0.000 0.980 505 Y HN 0.217 nan 8.280 nan 0.000 0.499 506 F N -1.238 118.738 119.950 0.044 0.000 2.748 506 F HA -0.088 4.439 4.527 -0.001 0.000 0.299 506 F C 2.155 177.930 175.800 -0.042 0.000 1.154 506 F CA 1.031 59.013 58.000 -0.030 0.000 1.446 506 F CB -0.194 38.857 39.000 0.085 0.000 1.112 506 F HN -0.047 nan 8.300 nan 0.000 0.584 507 T N -0.754 113.859 114.554 0.098 0.000 2.978 507 T HA 0.198 4.548 4.350 -0.001 0.000 0.262 507 T C 1.580 176.267 174.700 -0.021 0.000 1.063 507 T CA 0.840 62.963 62.100 0.039 0.000 1.140 507 T CB -0.561 68.304 68.868 -0.004 0.000 0.886 507 T HN 0.489 nan 8.240 nan 0.000 0.470 508 G N 1.716 110.490 108.800 -0.043 0.000 2.574 508 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.282 508 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.282 508 G C 0.508 175.396 174.900 -0.020 0.000 1.257 508 G CA 0.191 45.279 45.100 -0.020 0.000 0.956 508 G HN 0.974 nan 8.290 nan 0.000 0.560 509 S N -0.172 115.555 115.700 0.046 0.000 2.634 509 S HA 0.563 5.032 4.470 -0.001 0.000 0.254 509 S C 2.000 176.637 174.600 0.062 0.000 1.299 509 S CA 0.912 59.154 58.200 0.070 0.000 0.974 509 S CB 0.823 64.107 63.200 0.140 0.000 1.001 509 S HN 2.300 nan 8.310 nan 0.000 0.584 510 A N 0.050 122.839 122.820 -0.052 0.000 1.969 510 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 510 A C 2.134 179.671 177.584 -0.078 0.000 1.169 510 A CA 1.316 53.273 52.037 -0.134 0.000 0.635 510 A CB -1.303 17.556 19.000 -0.234 0.000 0.810 510 A HN 0.913 nan 8.150 nan 0.000 0.445 511 H N -2.006 117.144 119.070 0.133 0.000 2.357 511 H HA -0.087 4.469 4.556 -0.001 0.000 0.301 511 H C 1.958 177.391 175.328 0.173 0.000 1.082 511 H CA 1.586 57.727 56.048 0.153 0.000 1.342 511 H CB -0.617 29.276 29.762 0.219 0.000 1.389 511 H HN 0.617 nan 8.280 nan 0.000 0.511 512 F N 2.470 122.541 119.950 0.201 0.000 2.134 512 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 512 F C 2.043 177.870 175.800 0.045 0.000 1.097 512 F CA 1.078 59.150 58.000 0.121 0.000 1.264 512 F CB -0.072 38.973 39.000 0.075 0.000 1.001 512 F HN -0.013 nan 8.300 nan 0.000 0.479 513 N N 0.481 119.248 118.700 0.112 0.000 2.120 513 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 513 N C 2.036 177.506 175.510 -0.066 0.000 1.024 513 N CA 1.158 54.201 53.050 -0.011 0.000 0.852 513 N CB -0.563 37.912 38.487 -0.020 0.000 1.003 513 N HN 0.340 nan 8.380 nan 0.000 0.424 514 R N 0.652 121.142 120.500 -0.017 0.000 2.080 514 R HA -0.017 4.323 4.340 -0.001 0.000 0.236 514 R C 2.123 178.391 176.300 -0.054 0.000 1.137 514 R CA 1.468 57.566 56.100 -0.003 0.000 0.943 514 R CB -0.120 30.213 30.300 0.055 0.000 0.846 514 R HN 0.136 nan 8.270 nan 0.000 0.431 515 S N 0.394 116.041 115.700 -0.087 0.000 2.370 515 S HA -0.171 4.298 4.470 -0.001 0.000 0.226 515 S C 1.922 176.393 174.600 -0.214 0.000 1.033 515 S CA 1.392 59.511 58.200 -0.135 0.000 1.011 515 S CB -0.115 62.992 63.200 -0.156 0.000 0.852 515 S HN 0.269 nan 8.310 nan 0.000 0.457 516 M N 1.144 120.539 119.600 -0.342 0.000 2.086 516 M HA -0.039 4.440 4.480 -0.001 0.000 0.261 516 M C 2.165 178.356 176.300 -0.182 0.000 1.067 516 M CA 1.426 56.529 55.300 -0.330 0.000 1.116 516 M CB -1.190 31.166 32.600 -0.407 0.000 1.348 516 M HN 0.278 nan 8.290 nan 0.000 0.407 517 R N -0.054 120.370 120.500 -0.126 0.000 2.081 517 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 517 R C 2.318 178.577 176.300 -0.069 0.000 1.131 517 R CA 1.538 57.592 56.100 -0.075 0.000 0.960 517 R CB -0.582 29.695 30.300 -0.037 0.000 0.856 517 R HN 0.402 nan 8.270 nan 0.000 0.436 518 A N 1.291 124.070 122.820 -0.069 0.000 1.902 518 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 518 A C 2.097 179.645 177.584 -0.060 0.000 1.181 518 A CA 1.109 53.112 52.037 -0.057 0.000 0.623 518 A CB -0.458 18.512 19.000 -0.050 0.000 0.818 518 A HN 0.219 nan 8.150 nan 0.000 0.443 519 L N -0.232 120.944 121.223 -0.077 0.000 2.005 519 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 519 L C 2.741 179.575 176.870 -0.060 0.000 1.072 519 L CA 2.217 57.017 54.840 -0.067 0.000 0.744 519 L CB -0.914 41.095 42.059 -0.083 0.000 0.895 519 L HN 0.348 nan 8.230 nan 0.000 0.433 520 A N -0.597 122.179 122.820 -0.074 0.000 1.948 520 A HA -0.325 3.994 4.320 -0.001 0.000 0.220 520 A C 2.467 180.023 177.584 -0.046 0.000 1.177 520 A CA 2.250 54.250 52.037 -0.062 0.000 0.636 520 A CB -0.722 18.235 19.000 -0.071 0.000 0.815 520 A HN 0.539 nan 8.150 nan 0.000 0.449 521 K N -0.532 119.841 120.400 -0.046 0.000 2.057 521 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 521 K C 2.222 178.802 176.600 -0.033 0.000 1.049 521 K CA 2.049 58.313 56.287 -0.038 0.000 0.931 521 K CB -0.384 32.092 32.500 -0.039 0.000 0.714 521 K HN 0.656 nan 8.250 nan 0.000 0.440 522 T N -0.683 113.851 114.554 -0.034 0.000 2.833 522 T HA -0.050 4.299 4.350 -0.001 0.000 0.269 522 T C 1.403 176.090 174.700 -0.023 0.000 1.054 522 T CA 0.864 62.947 62.100 -0.028 0.000 1.135 522 T CB -0.039 68.813 68.868 -0.026 0.000 0.869 522 T HN 0.039 nan 8.240 nan 0.000 0.466 523 K N 1.371 121.756 120.400 -0.024 0.000 2.504 523 K HA 0.296 4.615 4.320 -0.001 0.000 0.199 523 K C 1.443 178.032 176.600 -0.019 0.000 1.028 523 K CA 0.461 56.736 56.287 -0.019 0.000 1.164 523 K CB -0.412 32.076 32.500 -0.019 0.000 0.877 523 K HN 0.640 nan 8.250 nan 0.000 0.508 524 G N 1.739 110.526 108.800 -0.021 0.000 2.249 524 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.273 524 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.273 524 G C 0.045 174.933 174.900 -0.021 0.000 1.036 524 G CA 0.644 45.732 45.100 -0.020 0.000 0.824 524 G HN 0.299 nan 8.290 nan 0.000 0.504 525 M N -0.437 119.147 119.600 -0.026 0.000 2.755 525 M HA 0.671 5.150 4.480 -0.001 0.000 0.298 525 M C 0.225 176.504 176.300 -0.034 0.000 1.251 525 M CA -0.513 54.770 55.300 -0.028 0.000 0.817 525 M CB 2.508 35.089 32.600 -0.031 0.000 1.760 525 M HN 0.550 nan 8.290 nan 0.000 0.473 526 S N 0.932 116.611 115.700 -0.034 0.000 2.548 526 S HA 0.872 5.341 4.470 -0.001 0.000 0.286 526 S C -1.489 173.084 174.600 -0.045 0.000 1.098 526 S CA -0.853 57.325 58.200 -0.037 0.000 0.930 526 S CB 2.191 65.374 63.200 -0.030 0.000 1.070 526 S HN 0.614 nan 8.310 nan 0.000 0.480 527 L N 2.182 123.374 121.223 -0.052 0.000 2.410 527 L HA 0.862 5.202 4.340 -0.001 0.000 0.270 527 L C -0.349 176.478 176.870 -0.073 0.000 0.983 527 L CA 0.249 55.051 54.840 -0.064 0.000 0.822 527 L CB 1.896 43.907 42.059 -0.079 0.000 1.285 527 L HN 1.180 nan 8.230 nan 0.000 0.409 528 S N 1.865 117.496 115.700 -0.114 0.000 2.903 528 S HA 0.444 4.914 4.470 -0.001 0.000 0.314 528 S C 0.494 174.839 174.600 -0.424 0.000 1.177 528 S CA -0.041 58.004 58.200 -0.259 0.000 0.859 528 S CB 0.882 63.962 63.200 -0.200 0.000 1.265 528 S HN 0.728 nan 8.310 nan 0.000 0.584 529 E N -0.020 119.647 120.200 -0.888 0.000 2.347 529 E HA -0.114 4.235 4.350 -0.001 0.000 0.196 529 E C 1.034 177.339 176.600 -0.492 0.000 1.008 529 E CA 0.898 56.755 56.400 -0.906 0.000 0.852 529 E CB -0.434 28.465 29.700 -1.336 0.000 0.783 529 E HN 0.684 nan 8.360 nan 0.000 0.505 530 H N 0.935 119.876 119.070 -0.216 0.000 2.388 530 H HA 0.439 4.994 4.556 -0.001 0.000 0.304 530 H C 0.923 176.207 175.328 -0.073 0.000 1.049 530 H CA 1.115 57.102 56.048 -0.102 0.000 1.371 530 H CB 0.729 30.438 29.762 -0.087 0.000 1.436 530 H HN 0.293 nan 8.280 nan 0.000 0.544 531 A N 0.379 123.227 122.820 0.047 0.000 2.540 531 A HA 0.416 4.735 4.320 -0.001 0.000 0.291 531 A C -1.950 175.621 177.584 -0.022 0.000 1.083 531 A CA -0.675 51.368 52.037 0.009 0.000 0.650 531 A CB 0.863 19.876 19.000 0.022 0.000 1.292 531 A HN 0.083 nan 8.150 nan 0.000 0.435 532 L N 1.011 122.220 121.223 -0.024 0.000 2.272 532 L HA 0.802 5.141 4.340 -0.001 0.000 0.289 532 L C -0.277 176.580 176.870 -0.023 0.000 1.032 532 L CA 0.401 55.221 54.840 -0.035 0.000 0.810 532 L CB 1.255 43.291 42.059 -0.039 0.000 1.205 532 L HN 0.678 nan 8.230 nan 0.000 0.422 533 S N 1.208 116.893 115.700 -0.024 0.000 2.667 533 S HA 0.668 5.138 4.470 -0.001 0.000 0.292 533 S C -0.593 173.996 174.600 -0.019 0.000 1.126 533 S CA -0.432 57.757 58.200 -0.019 0.000 0.881 533 S CB 1.725 64.914 63.200 -0.018 0.000 1.132 533 S HN 0.797 nan 8.310 nan 0.000 0.492 534 T N -0.138 114.407 114.554 -0.015 0.000 2.913 534 T HA 0.633 4.982 4.350 -0.001 0.000 0.297 534 T C 0.422 175.113 174.700 -0.016 0.000 1.029 534 T CA -0.555 61.537 62.100 -0.014 0.000 1.104 534 T CB 0.458 69.320 68.868 -0.010 0.000 0.964 534 T HN 0.814 nan 8.240 nan 0.000 0.532 535 A N 2.841 125.652 122.820 -0.016 0.000 2.555 535 A HA 0.439 4.758 4.320 -0.001 0.000 0.233 535 A C 1.024 178.600 177.584 -0.014 0.000 1.060 535 A CA -0.252 51.776 52.037 -0.016 0.000 0.759 535 A CB -0.598 18.392 19.000 -0.016 0.000 0.995 535 A HN 1.727 nan 8.150 nan 0.000 0.506 536 V N 1.247 121.152 119.914 -0.014 0.000 2.740 536 V HA 0.381 4.500 4.120 -0.001 0.000 0.303 536 V C 0.463 176.552 176.094 -0.009 0.000 1.054 536 V CA -0.702 61.591 62.300 -0.012 0.000 1.106 536 V CB 0.564 32.380 31.823 -0.012 0.000 0.957 536 V HN 0.610 nan 8.190 nan 0.000 0.486 537 V N 6.383 126.293 119.914 -0.007 0.000 2.427 537 V HA 0.357 4.477 4.120 -0.001 0.000 0.268 537 V C 0.848 176.942 176.094 0.000 0.000 1.046 537 V CA -0.278 62.020 62.300 -0.004 0.000 0.970 537 V CB 0.129 31.950 31.823 -0.003 0.000 1.001 537 V HN 0.926 nan 8.190 nan 0.000 0.476 538 R N 3.703 124.204 120.500 0.003 0.000 2.524 538 R HA 0.503 4.843 4.340 -0.001 0.000 0.236 538 R C -0.016 176.295 176.300 0.018 0.000 1.240 538 R CA -0.510 55.596 56.100 0.010 0.000 1.111 538 R CB 0.643 30.948 30.300 0.009 0.000 1.436 538 R HN 0.907 nan 8.270 nan 0.000 0.573 539 N N -2.697 116.024 118.700 0.035 0.000 3.379 539 N HA 0.246 4.985 4.740 -0.001 0.000 0.350 539 N C 0.786 176.324 175.510 0.046 0.000 1.553 539 N CA 0.003 53.083 53.050 0.051 0.000 0.712 539 N CB -0.652 37.887 38.487 0.087 0.000 1.880 539 N HN 0.436 nan 8.380 nan 0.000 0.648 540 T N -1.934 112.647 114.554 0.046 0.000 2.833 540 T HA -0.100 4.250 4.350 -0.001 0.000 0.269 540 T C 1.259 175.900 174.700 -0.098 0.000 1.054 540 T CA 1.599 63.671 62.100 -0.046 0.000 1.135 540 T CB -0.943 67.861 68.868 -0.106 0.000 0.869 540 T HN 0.613 nan 8.240 nan 0.000 0.466 541 H N -0.222 118.843 119.070 -0.009 0.000 2.512 541 H HA 0.388 4.943 4.556 -0.001 0.000 0.279 541 H C 1.959 177.280 175.328 -0.011 0.000 0.999 541 H CA 0.787 56.829 56.048 -0.010 0.000 1.283 541 H CB 0.357 30.113 29.762 -0.009 0.000 1.421 541 H HN 0.587 nan 8.280 nan 0.000 0.554 542 G N -0.775 108.087 108.800 0.103 0.000 2.163 542 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.213 542 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.213 542 G C 0.054 174.979 174.900 0.042 0.000 0.991 542 G CA -0.057 45.073 45.100 0.049 0.000 0.653 542 G HN 0.406 nan 8.290 nan 0.000 0.518 543 C N 1.115 120.447 119.300 0.054 0.000 2.466 543 C HA 0.783 5.243 4.460 -0.001 0.000 0.379 543 C C 1.150 176.147 174.990 0.012 0.000 1.251 543 C CA -0.047 58.984 59.018 0.021 0.000 2.263 543 C CB 0.616 28.356 27.740 -0.000 0.000 2.511 543 C HN 0.991 nan 8.230 nan 0.000 0.573 544 K N 1.052 121.453 120.400 0.001 0.000 2.395 544 K HA 0.459 4.779 4.320 -0.001 0.000 0.283 544 K C 0.500 177.098 176.600 -0.004 0.000 1.068 544 K CA 0.694 56.980 56.287 -0.002 0.000 1.039 544 K CB -0.731 31.765 32.500 -0.006 0.000 0.924 544 K HN 1.074 nan 8.250 nan 0.000 0.468 545 V N 1.426 121.340 119.914 0.000 0.000 2.825 545 V HA 0.484 4.604 4.120 -0.001 0.000 0.246 545 V C 1.110 177.201 176.094 -0.005 0.000 1.068 545 V CA 1.740 64.040 62.300 -0.001 0.000 1.088 545 V CB -0.105 31.723 31.823 0.007 0.000 0.733 545 V HN 1.023 nan 8.190 nan 0.000 0.468 546 G N -0.586 108.211 108.800 -0.005 0.000 2.704 546 G HA2 0.594 4.553 3.960 -0.001 0.000 0.293 546 G HA3 0.594 4.553 3.960 -0.001 0.000 0.293 546 G C -3.414 171.480 174.900 -0.011 0.000 1.421 546 G CA -0.671 44.425 45.100 -0.008 0.000 0.870 546 G HN 0.066 nan 8.290 nan 0.000 0.492 547 P HA 0.414 nan 4.420 nan 0.000 0.276 547 P C 0.503 177.794 177.300 -0.015 0.000 1.261 547 P CA -0.033 63.057 63.100 -0.017 0.000 0.800 547 P CB 1.664 33.350 31.700 -0.023 0.000 1.066 548 G N 0.645 109.435 108.800 -0.016 0.000 2.531 548 G HA2 0.392 4.351 3.960 -0.001 0.000 0.281 548 G HA3 0.392 4.351 3.960 -0.001 0.000 0.281 548 G C -0.468 174.424 174.900 -0.014 0.000 1.382 548 G CA -0.813 44.279 45.100 -0.014 0.000 1.045 548 G HN 0.394 nan 8.290 nan 0.000 0.533 549 R N -0.874 119.620 120.500 -0.011 0.000 2.346 549 R HA 0.391 4.730 4.340 -0.001 0.000 0.311 549 R C -0.827 175.468 176.300 -0.009 0.000 0.983 549 R CA -0.605 55.490 56.100 -0.009 0.000 0.880 549 R CB 2.041 32.339 30.300 -0.005 0.000 1.100 549 R HN 0.220 nan 8.270 nan 0.000 0.453 550 V N 5.520 125.430 119.914 -0.008 0.000 2.470 550 V HA 0.094 4.213 4.120 -0.001 0.000 0.276 550 V C 0.510 176.604 176.094 0.000 0.000 1.040 550 V CA -0.077 62.219 62.300 -0.005 0.000 1.008 550 V CB 0.648 32.469 31.823 -0.003 0.000 0.990 550 V HN 0.517 nan 8.190 nan 0.000 0.477 551 L N 7.849 129.071 121.223 -0.001 0.000 2.278 551 L HA 0.345 4.684 4.340 -0.001 0.000 0.287 551 L C -2.161 174.714 176.870 0.008 0.000 1.072 551 L CA -1.770 53.072 54.840 0.003 0.000 0.819 551 L CB 0.928 42.987 42.059 0.000 0.000 1.176 551 L HN 0.429 nan 8.230 nan 0.000 0.435 552 P HA -0.030 nan 4.420 nan 0.000 0.258 552 P C -0.355 176.957 177.300 0.019 0.000 1.172 552 P CA 0.313 63.424 63.100 0.019 0.000 0.762 552 P CB 0.280 31.995 31.700 0.025 0.000 0.764 553 T N 1.078 115.641 114.554 0.014 0.000 3.135 553 T HA 0.312 4.661 4.350 -0.001 0.000 0.357 553 T C -1.886 172.814 174.700 0.001 0.000 1.112 553 T CA -1.795 60.314 62.100 0.014 0.000 1.290 553 T CB 1.273 70.146 68.868 0.007 0.000 1.018 553 T HN 0.126 nan 8.240 nan 0.000 0.527 554 P HA 0.022 nan 4.420 nan 0.000 0.221 554 P C 0.711 177.999 177.300 -0.020 0.000 1.150 554 P CA 0.923 64.016 63.100 -0.011 0.000 0.800 554 P CB 0.122 31.847 31.700 0.041 0.000 0.787 555 T N -4.640 109.922 114.554 0.014 0.000 2.887 555 T HA 0.339 4.688 4.350 -0.001 0.000 0.292 555 T C 0.952 175.693 174.700 0.067 0.000 1.087 555 T CA -0.719 61.394 62.100 0.021 0.000 1.009 555 T CB 2.234 71.128 68.868 0.043 0.000 1.203 555 T HN -0.185 nan 8.240 nan 0.000 0.518 556 E N 0.400 120.671 120.200 0.118 0.000 2.077 556 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 556 E C 2.626 179.514 176.600 0.479 0.000 0.989 556 E CA 1.526 58.085 56.400 0.265 0.000 0.800 556 E CB -0.333 29.580 29.700 0.356 0.000 0.746 556 E HN 0.802 nan 8.360 nan 0.000 0.452 557 K N 1.457 122.121 120.400 0.439 0.000 2.160 557 K HA -0.227 4.092 4.320 -0.001 0.000 0.206 557 K C 1.550 178.343 176.600 0.321 0.000 1.047 557 K CA 1.971 58.517 56.287 0.432 0.000 0.930 557 K CB -0.830 31.711 32.500 0.069 0.000 0.720 557 K HN 0.118 nan 8.250 nan 0.000 0.450 558 D N 0.141 120.661 120.400 0.200 0.000 2.178 558 D HA -0.094 4.546 4.640 -0.001 0.000 0.201 558 D C 1.905 178.279 176.300 0.123 0.000 0.980 558 D CA 1.539 55.616 54.000 0.129 0.000 0.842 558 D CB 0.099 40.946 40.800 0.078 0.000 0.948 558 D HN 0.276 nan 8.370 nan 0.000 0.472 559 V N 0.572 120.562 119.914 0.127 0.000 2.379 559 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 559 V C 2.127 178.214 176.094 -0.011 0.000 1.044 559 V CA 1.142 63.444 62.300 0.004 0.000 1.036 559 V CB -0.607 31.147 31.823 -0.114 0.000 0.664 559 V HN 0.051 nan 8.190 nan 0.000 0.453 560 F N 0.425 120.424 119.950 0.080 0.000 2.216 560 F HA -0.120 4.406 4.527 -0.001 0.000 0.300 560 F C 2.566 178.405 175.800 0.065 0.000 1.085 560 F CA 1.909 59.956 58.000 0.077 0.000 1.326 560 F CB -0.443 38.629 39.000 0.121 0.000 1.027 560 F HN -0.013 nan 8.300 nan 0.000 0.497 561 R N 0.934 121.589 120.500 0.259 0.000 2.070 561 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 561 R C 2.110 178.466 176.300 0.093 0.000 1.138 561 R CA 1.493 57.685 56.100 0.154 0.000 0.936 561 R CB -0.642 29.734 30.300 0.126 0.000 0.839 561 R HN 0.269 nan 8.270 nan 0.000 0.429 562 L N 0.982 122.245 121.223 0.068 0.000 2.349 562 L HA -0.142 4.198 4.340 -0.001 0.000 0.220 562 L C 1.797 178.680 176.870 0.022 0.000 1.130 562 L CA 0.741 55.602 54.840 0.035 0.000 0.791 562 L CB -0.148 41.924 42.059 0.021 0.000 0.918 562 L HN 0.338 nan 8.230 nan 0.000 0.444 563 L N -0.518 120.720 121.223 0.025 0.000 2.607 563 L HA 0.217 4.556 4.340 -0.001 0.000 0.228 563 L C 1.285 178.174 176.870 0.033 0.000 1.123 563 L CA 0.128 54.971 54.840 0.005 0.000 0.890 563 L CB -0.211 41.825 42.059 -0.038 0.000 1.103 563 L HN 0.381 nan 8.230 nan 0.000 0.468 564 G N 1.763 110.597 108.800 0.057 0.000 2.323 564 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.292 564 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.292 564 G C -0.304 174.645 174.900 0.083 0.000 1.040 564 G CA 0.480 45.617 45.100 0.062 0.000 0.942 564 G HN 0.318 nan 8.290 nan 0.000 0.506 565 L N 0.347 121.651 121.223 0.134 0.000 2.354 565 L HA 0.733 5.073 4.340 -0.001 0.000 0.269 565 L C -1.907 175.102 176.870 0.231 0.000 1.005 565 L CA -2.550 52.398 54.840 0.180 0.000 0.819 565 L CB 2.505 44.691 42.059 0.211 0.000 1.311 565 L HN -0.012 nan 8.230 nan 0.000 0.423 566 P HA 0.048 nan 4.420 nan 0.000 0.280 566 P C -1.284 176.016 177.300 -0.001 0.000 1.244 566 P CA -0.086 63.075 63.100 0.103 0.000 0.784 566 P CB 0.557 32.294 31.700 0.062 0.000 0.913 567 Y N 3.836 123.972 120.300 -0.274 0.000 2.717 567 Y HA 0.041 4.590 4.550 -0.001 0.000 0.330 567 Y C 0.570 176.060 175.900 -0.684 0.000 1.217 567 Y CA 0.420 58.026 58.100 -0.824 0.000 1.506 567 Y CB 0.460 38.620 38.460 -0.500 0.000 1.268 567 Y HN 0.339 nan 8.280 nan 0.000 0.561 568 R N 4.934 124.480 120.500 -1.591 0.000 2.562 568 R HA 0.227 4.566 4.340 -0.001 0.000 0.298 568 R C -0.782 174.966 176.300 -0.920 0.000 0.961 568 R CA -0.910 54.719 56.100 -0.785 0.000 0.881 568 R CB 1.009 31.133 30.300 -0.294 0.000 1.159 568 R HN 0.696 nan 8.270 nan 0.000 0.450 569 E N 3.854 123.798 120.200 -0.427 0.000 2.392 569 E HA 0.044 4.393 4.350 -0.001 0.000 0.264 569 E C -1.789 174.637 176.600 -0.290 0.000 1.024 569 E CA -1.872 54.380 56.400 -0.246 0.000 0.903 569 E CB 0.949 30.593 29.700 -0.093 0.000 0.963 569 E HN 0.411 nan 8.360 nan 0.000 0.432 570 P HA -0.211 nan 4.420 nan 0.000 0.217 570 P C 0.796 177.959 177.300 -0.228 0.000 1.148 570 P CA 1.963 64.925 63.100 -0.230 0.000 0.834 570 P CB 0.268 31.885 31.700 -0.139 0.000 0.783 571 A N -0.510 122.197 122.820 -0.188 0.000 2.119 571 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 571 A C 1.748 179.202 177.584 -0.215 0.000 1.152 571 A CA 1.069 53.002 52.037 -0.175 0.000 0.708 571 A CB -0.543 18.376 19.000 -0.135 0.000 0.805 571 A HN 0.110 nan 8.150 nan 0.000 0.460 572 E N -0.177 119.875 120.200 -0.247 0.000 2.474 572 E HA 0.051 4.401 4.350 -0.001 0.000 0.195 572 E C 0.404 176.801 176.600 -0.339 0.000 1.039 572 E CA 0.014 56.253 56.400 -0.269 0.000 0.881 572 E CB 0.106 29.679 29.700 -0.212 0.000 0.970 572 E HN 0.553 nan 8.360 nan 0.000 0.486 573 R N 1.155 121.407 120.500 -0.413 0.000 2.721 573 R HA 0.085 4.425 4.340 -0.001 0.000 0.296 573 R C 0.305 176.431 176.300 -0.289 0.000 1.174 573 R CA -0.102 55.648 56.100 -0.582 0.000 1.129 573 R CB 0.194 29.915 30.300 -0.964 0.000 1.316 573 R HN -0.049 nan 8.270 nan 0.000 0.571 574 D N 0.482 120.715 120.400 -0.279 0.000 2.269 574 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 574 D C 0.330 176.770 176.300 0.234 0.000 0.963 574 D CA 1.101 55.029 54.000 -0.121 0.000 0.864 574 D CB 0.202 40.788 40.800 -0.357 0.000 0.936 574 D HN 0.308 nan 8.370 nan 0.000 0.505 575 W N 0.000 121.419 121.300 0.198 0.000 2.388 575 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 575 W CA 0.000 57.502 57.345 0.261 0.000 1.226 575 W CB 0.000 29.525 29.460 0.108 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535