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 1ssm_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLDVWQHIRQ EAKELAENEP XLASFFHSTI LKHQNLGGAL SYLLANKLAN DATA SEQUENCE PIXPAISLRE IIEEAYQSNP SIIDCAACDI QAVRHRDPAV ELWSTPLLYL DATA SEQUENCE KGFHAIQSYR ITHYLWNQNR KSLALYLQNQ ISVAFDVDIH PAAKIGHGIX DATA SEQUENCE FDHATGIVVG ETSVIENDVS ILQGVTLGGT GKESGDRHPK VREGVXIGAG DATA SEQUENCE AKILGNIEVG KYAKIGANSV VLNPVPEYAT AAGVPARIV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.708 174.700 0.014 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 3 L N 2.112 123.335 121.223 0.000 0.000 2.131 3 L HA -0.048 4.293 4.340 0.001 0.000 0.210 3 L C 2.079 178.949 176.870 0.001 0.000 1.092 3 L CA 1.462 56.324 54.840 0.037 0.000 0.759 3 L CB -0.593 41.470 42.059 0.006 0.000 0.903 3 L HN 0.284 nan 8.230 nan 0.000 0.435 4 D N -0.278 120.073 120.400 -0.082 0.000 2.123 4 D HA -0.110 4.530 4.640 0.001 0.000 0.200 4 D C 2.426 178.527 176.300 -0.331 0.000 0.976 4 D CA 1.092 54.963 54.000 -0.215 0.000 0.831 4 D CB -0.244 40.441 40.800 -0.191 0.000 0.974 4 D HN 0.123 nan 8.370 nan 0.000 0.469 5 V N 1.201 120.964 119.914 -0.253 0.000 2.332 5 V HA -0.213 3.908 4.120 0.001 0.000 0.248 5 V C 2.221 178.219 176.094 -0.159 0.000 1.055 5 V CA 1.417 63.507 62.300 -0.350 0.000 1.038 5 V CB -0.603 31.183 31.823 -0.061 0.000 0.651 5 V HN 0.406 nan 8.190 nan 0.000 0.450 6 W N 0.516 121.699 121.300 -0.195 0.000 2.358 6 W HA -0.207 4.453 4.660 0.001 0.000 0.303 6 W C 2.396 178.819 176.519 -0.162 0.000 1.208 6 W CA 1.585 58.848 57.345 -0.138 0.000 1.274 6 W CB -0.077 29.323 29.460 -0.100 0.000 1.138 6 W HN 0.277 nan 8.180 nan 0.000 0.515 7 Q N -0.288 119.315 119.800 -0.329 0.000 2.079 7 Q HA -0.197 4.144 4.340 0.001 0.000 0.200 7 Q C 1.879 177.604 176.000 -0.458 0.000 0.974 7 Q CA 1.770 57.300 55.803 -0.456 0.000 0.840 7 Q CB -1.061 27.476 28.738 -0.335 0.000 0.898 7 Q HN 0.615 nan 8.270 nan 0.000 0.430 8 H N -0.075 118.711 119.070 -0.474 0.000 2.387 8 H HA -0.012 4.544 4.556 0.001 0.000 0.299 8 H C 2.122 177.214 175.328 -0.393 0.000 1.090 8 H CA 0.983 56.732 56.048 -0.498 0.000 1.332 8 H CB 0.154 29.333 29.762 -0.973 0.000 1.386 8 H HN 0.131 nan 8.280 nan 0.000 0.516 9 I N 0.323 120.730 120.570 -0.272 0.000 2.202 9 I HA -0.265 3.906 4.170 0.001 0.000 0.242 9 I C 2.358 178.232 176.117 -0.404 0.000 1.091 9 I CA 1.170 62.327 61.300 -0.238 0.000 1.368 9 I CB -0.230 37.670 38.000 -0.166 0.000 1.058 9 I HN 0.230 nan 8.210 nan 0.000 0.410 10 R N 0.270 120.355 120.500 -0.692 0.000 2.117 10 R HA -0.259 4.082 4.340 0.001 0.000 0.243 10 R C 2.291 178.366 176.300 -0.375 0.000 1.143 10 R CA 1.680 57.399 56.100 -0.635 0.000 0.968 10 R CB -0.416 29.437 30.300 -0.744 0.000 0.863 10 R HN 0.513 nan 8.270 nan 0.000 0.444 11 Q N 0.990 120.608 119.800 -0.303 0.000 2.046 11 Q HA -0.186 4.154 4.340 0.001 0.000 0.200 11 Q C 1.593 177.491 176.000 -0.169 0.000 0.975 11 Q CA 1.560 57.244 55.803 -0.198 0.000 0.836 11 Q CB 0.145 28.800 28.738 -0.138 0.000 0.896 11 Q HN 0.415 nan 8.270 nan 0.000 0.428 12 E N 0.311 120.422 120.200 -0.149 0.000 2.077 12 E HA -0.184 4.167 4.350 0.001 0.000 0.193 12 E C 1.979 178.423 176.600 -0.259 0.000 0.989 12 E CA 0.935 57.251 56.400 -0.141 0.000 0.800 12 E CB -0.189 29.469 29.700 -0.071 0.000 0.746 12 E HN 0.470 nan 8.360 nan 0.000 0.452 13 A N 1.950 124.586 122.820 -0.306 0.000 1.892 13 A HA -0.288 4.033 4.320 0.001 0.000 0.218 13 A C 1.968 179.278 177.584 -0.456 0.000 1.188 13 A CA 1.829 53.598 52.037 -0.446 0.000 0.631 13 A CB -0.416 18.407 19.000 -0.295 0.000 0.822 13 A HN 0.084 nan 8.150 nan 0.000 0.447 14 K N -0.553 119.661 120.400 -0.311 0.000 2.057 14 K HA -0.176 4.144 4.320 0.001 0.000 0.207 14 K C 2.021 178.500 176.600 -0.200 0.000 1.049 14 K CA 1.688 57.835 56.287 -0.234 0.000 0.931 14 K CB -0.198 32.202 32.500 -0.166 0.000 0.714 14 K HN 0.640 nan 8.250 nan 0.000 0.440 15 E N 0.462 120.541 120.200 -0.202 0.000 2.072 15 E HA -0.137 4.214 4.350 0.001 0.000 0.191 15 E C 1.902 178.388 176.600 -0.191 0.000 0.985 15 E CA 0.611 56.919 56.400 -0.153 0.000 0.801 15 E CB 0.083 29.712 29.700 -0.118 0.000 0.750 15 E HN 0.040 nan 8.360 nan 0.000 0.452 16 L N 0.649 121.660 121.223 -0.353 0.000 2.083 16 L HA -0.131 4.210 4.340 0.001 0.000 0.209 16 L C 2.294 178.965 176.870 -0.333 0.000 1.083 16 L CA 1.768 56.336 54.840 -0.454 0.000 0.752 16 L CB -1.281 40.187 42.059 -0.985 0.000 0.899 16 L HN 0.084 nan 8.230 nan 0.000 0.433 17 A N -0.588 122.006 122.820 -0.377 0.000 1.933 17 A HA -0.179 4.142 4.320 0.001 0.000 0.218 17 A C 2.091 179.730 177.584 0.092 0.000 1.175 17 A CA 1.429 53.507 52.037 0.069 0.000 0.628 17 A CB -0.326 18.701 19.000 0.045 0.000 0.814 17 A HN 0.552 nan 8.150 nan 0.000 0.444 18 E N 0.141 120.346 120.200 0.008 0.000 2.106 18 E HA -0.162 4.188 4.350 0.001 0.000 0.192 18 E C 0.981 177.607 176.600 0.044 0.000 0.984 18 E CA 1.292 57.711 56.400 0.033 0.000 0.806 18 E CB -0.431 29.271 29.700 0.003 0.000 0.750 18 E HN 0.587 nan 8.360 nan 0.000 0.458 19 N N 0.795 119.514 118.700 0.031 0.000 2.461 19 N HA -0.033 4.708 4.740 0.001 0.000 0.188 19 N C -0.239 175.324 175.510 0.087 0.000 1.134 19 N CA 0.476 53.553 53.050 0.046 0.000 0.878 19 N CB 0.382 38.883 38.487 0.024 0.000 0.972 19 N HN 0.035 nan 8.380 nan 0.000 0.456 20 E N -0.111 120.174 120.200 0.142 0.000 2.908 20 E HA 0.311 4.661 4.350 0.001 0.000 0.291 20 E C -2.734 173.981 176.600 0.192 0.000 1.154 20 E CA -2.170 54.334 56.400 0.172 0.000 0.784 20 E CB 0.680 30.524 29.700 0.239 0.000 1.500 20 E HN -0.075 nan 8.360 nan 0.000 0.382 24 A N 0.110 123.112 122.820 0.303 0.000 1.892 24 A HA -0.243 4.077 4.320 0.001 0.000 0.218 24 A C 2.317 180.135 177.584 0.390 0.000 1.188 24 A CA 2.745 55.038 52.037 0.427 0.000 0.631 24 A CB -0.756 18.444 19.000 0.334 0.000 0.822 24 A HN 0.671 nan 8.150 nan 0.000 0.447 25 S N -0.939 114.916 115.700 0.258 0.000 2.370 25 S HA -0.247 4.223 4.470 0.001 0.000 0.226 25 S C 1.858 176.585 174.600 0.212 0.000 1.033 25 S CA 1.670 59.998 58.200 0.214 0.000 1.011 25 S CB -0.894 62.393 63.200 0.145 0.000 0.852 25 S HN 0.644 nan 8.310 nan 0.000 0.457 26 F N 1.981 121.936 119.950 0.008 0.000 2.095 26 F HA -0.016 4.512 4.527 0.001 0.000 0.298 26 F C 1.837 177.609 175.800 -0.046 0.000 1.104 26 F CA 1.382 59.341 58.000 -0.067 0.000 1.232 26 F CB -0.644 38.214 39.000 -0.237 0.000 0.987 26 F HN 0.221 nan 8.300 nan 0.000 0.475 27 F N -0.794 119.218 119.950 0.103 0.000 2.234 27 F HA -0.211 4.317 4.527 0.001 0.000 0.299 27 F C 2.689 178.374 175.800 -0.191 0.000 1.087 27 F CA 1.255 59.201 58.000 -0.090 0.000 1.340 27 F CB -0.576 38.409 39.000 -0.026 0.000 1.031 27 F HN 0.086 nan 8.300 nan 0.000 0.500 28 H N -1.075 118.058 119.070 0.105 0.000 2.343 28 H HA -0.043 4.514 4.556 0.001 0.000 0.303 28 H C 2.441 177.685 175.328 -0.139 0.000 1.068 28 H CA 1.503 57.548 56.048 -0.005 0.000 1.359 28 H CB -0.304 29.463 29.762 0.007 0.000 1.402 28 H HN 0.129 nan 8.280 nan 0.000 0.515 29 S N -0.049 115.620 115.700 -0.051 0.000 2.382 29 S HA -0.116 4.354 4.470 0.001 0.000 0.228 29 S C 2.294 176.580 174.600 -0.522 0.000 1.027 29 S CA 1.801 59.831 58.200 -0.284 0.000 0.991 29 S CB -0.150 62.995 63.200 -0.091 0.000 0.823 29 S HN 0.691 nan 8.310 nan 0.000 0.469 30 T N -1.254 113.106 114.554 -0.323 0.000 3.044 30 T HA 0.330 4.681 4.350 0.001 0.000 0.255 30 T C 1.504 176.255 174.700 0.085 0.000 1.073 30 T CA 0.310 62.290 62.100 -0.200 0.000 1.125 30 T CB -0.035 68.556 68.868 -0.462 0.000 0.908 30 T HN 0.317 nan 8.240 nan 0.000 0.480 31 I N -0.539 120.089 120.570 0.097 0.000 3.664 31 I HA 0.264 4.435 4.170 0.001 0.000 0.251 31 I C 2.029 178.261 176.117 0.193 0.000 1.134 31 I CA -0.173 61.268 61.300 0.234 0.000 1.520 31 I CB 0.103 38.128 38.000 0.043 0.000 1.638 31 I HN 0.002 nan 8.210 nan 0.000 0.431 32 L N 2.002 123.209 121.223 -0.028 0.000 2.089 32 L HA -0.254 4.087 4.340 0.001 0.000 0.213 32 L C 2.364 179.236 176.870 0.003 0.000 1.079 32 L CA 2.016 56.816 54.840 -0.068 0.000 0.758 32 L CB -0.805 41.114 42.059 -0.234 0.000 0.891 32 L HN 0.400 nan 8.230 nan 0.000 0.433 33 K N -1.244 119.098 120.400 -0.097 0.000 2.486 33 K HA -0.014 4.306 4.320 0.001 0.000 0.194 33 K C 0.385 176.814 176.600 -0.284 0.000 1.033 33 K CA 0.347 56.511 56.287 -0.205 0.000 1.004 33 K CB -0.029 32.270 32.500 -0.334 0.000 0.798 33 K HN 0.302 nan 8.250 nan 0.000 0.495 34 H N 0.864 120.007 119.070 0.121 0.000 2.483 34 H HA 0.095 4.652 4.556 0.001 0.000 0.338 34 H C 0.115 175.588 175.328 0.241 0.000 1.152 34 H CA -0.398 55.730 56.048 0.134 0.000 1.264 34 H CB 2.071 31.901 29.762 0.114 0.000 1.510 34 H HN 0.092 nan 8.280 nan 0.000 0.530 35 Q N 1.006 120.932 119.800 0.210 0.000 2.302 35 Q HA -0.020 4.320 4.340 0.001 0.000 0.202 35 Q C -0.278 175.743 176.000 0.036 0.000 0.936 35 Q CA 0.758 56.664 55.803 0.172 0.000 0.886 35 Q CB 0.458 29.236 28.738 0.067 0.000 0.986 35 Q HN 0.754 nan 8.270 nan 0.000 0.487 36 N N -2.747 115.695 118.700 -0.429 0.000 2.831 36 N HA 0.168 4.909 4.740 0.001 0.000 0.276 36 N C -0.256 174.116 175.510 -1.897 0.000 1.416 36 N CA -0.657 51.670 53.050 -1.204 0.000 0.799 36 N CB 0.135 38.273 38.487 -0.582 0.000 1.554 36 N HN -0.097 nan 8.380 nan 0.000 0.541 37 L N -0.209 120.030 121.223 -1.641 0.000 2.217 37 L HA 0.343 4.684 4.340 0.001 0.000 0.211 37 L C 1.805 178.372 176.870 -0.506 0.000 1.107 37 L CA 1.883 56.127 54.840 -0.993 0.000 0.783 37 L CB -0.998 40.840 42.059 -0.367 0.000 0.919 37 L HN 0.893 nan 8.230 nan 0.000 0.442 38 G N -1.185 107.353 108.800 -0.437 0.000 2.448 38 G HA2 -0.123 3.837 3.960 0.001 0.000 0.218 38 G HA3 -0.123 3.837 3.960 0.001 0.000 0.218 38 G C 1.463 176.326 174.900 -0.061 0.000 1.135 38 G CA 0.445 45.406 45.100 -0.232 0.000 0.784 38 G HN 0.548 nan 8.290 nan 0.000 0.543 39 G N 0.778 109.460 108.800 -0.196 0.000 2.430 39 G HA2 0.177 4.137 3.960 0.001 0.000 0.216 39 G HA3 0.177 4.137 3.960 0.001 0.000 0.216 39 G C 1.909 176.551 174.900 -0.430 0.000 1.146 39 G CA 1.344 46.362 45.100 -0.137 0.000 0.793 39 G HN 0.554 nan 8.290 nan 0.000 0.537 40 A N 0.639 123.156 122.820 -0.505 0.000 1.854 40 A HA 0.167 4.487 4.320 0.001 0.000 0.214 40 A C 2.289 179.785 177.584 -0.147 0.000 1.192 40 A CA 1.429 53.139 52.037 -0.546 0.000 0.611 40 A CB -0.580 18.388 19.000 -0.052 0.000 0.832 40 A HN 0.363 nan 8.150 nan 0.000 0.442 41 L N 1.215 122.430 121.223 -0.013 0.000 2.043 41 L HA -0.201 4.139 4.340 0.001 0.000 0.212 41 L C 2.759 179.719 176.870 0.149 0.000 1.075 41 L CA 2.976 57.897 54.840 0.136 0.000 0.752 41 L CB -0.829 41.327 42.059 0.161 0.000 0.891 41 L HN 0.541 nan 8.230 nan 0.000 0.432 42 S N -1.934 113.854 115.700 0.147 0.000 2.383 42 S HA -0.285 4.186 4.470 0.001 0.000 0.227 42 S C 2.137 176.752 174.600 0.025 0.000 1.026 42 S CA 1.199 59.429 58.200 0.051 0.000 0.981 42 S CB -1.295 61.896 63.200 -0.016 0.000 0.818 42 S HN 0.593 nan 8.310 nan 0.000 0.472 43 Y N 2.113 122.354 120.300 -0.097 0.000 2.145 43 Y HA 0.022 4.573 4.550 0.001 0.000 0.286 43 Y C 2.036 177.928 175.900 -0.013 0.000 1.145 43 Y CA 1.369 59.440 58.100 -0.049 0.000 1.148 43 Y CB -0.460 37.945 38.460 -0.091 0.000 0.981 43 Y HN 0.210 nan 8.280 nan 0.000 0.507 44 L N -0.467 120.830 121.223 0.123 0.000 1.976 44 L HA -0.273 4.067 4.340 0.001 0.000 0.209 44 L C 2.495 179.343 176.870 -0.038 0.000 1.071 44 L CA 1.599 56.468 54.840 0.048 0.000 0.746 44 L CB -0.694 41.415 42.059 0.084 0.000 0.890 44 L HN 0.280 nan 8.230 nan 0.000 0.432 45 L N -0.885 120.340 121.223 0.004 0.000 2.046 45 L HA -0.221 4.120 4.340 0.001 0.000 0.208 45 L C 2.848 179.720 176.870 0.004 0.000 1.077 45 L CA 1.195 56.060 54.840 0.040 0.000 0.747 45 L CB -0.884 41.219 42.059 0.073 0.000 0.896 45 L HN 0.284 nan 8.230 nan 0.000 0.432 46 A N 0.248 123.035 122.820 -0.056 0.000 1.883 46 A HA -0.234 4.087 4.320 0.001 0.000 0.217 46 A C 2.126 179.648 177.584 -0.103 0.000 1.186 46 A CA 1.997 53.986 52.037 -0.079 0.000 0.624 46 A CB -0.640 18.296 19.000 -0.108 0.000 0.822 46 A HN 0.445 nan 8.150 nan 0.000 0.444 47 N N -0.179 118.411 118.700 -0.183 0.000 2.120 47 N HA -0.122 4.619 4.740 0.001 0.000 0.188 47 N C 1.596 177.072 175.510 -0.058 0.000 1.024 47 N CA 1.314 54.264 53.050 -0.166 0.000 0.852 47 N CB -0.215 38.104 38.487 -0.279 0.000 1.003 47 N HN 0.371 nan 8.380 nan 0.000 0.424 48 K N 1.039 121.433 120.400 -0.009 0.000 2.097 48 K HA 0.011 4.332 4.320 0.001 0.000 0.205 48 K C 2.010 178.575 176.600 -0.057 0.000 1.050 48 K CA 0.533 56.849 56.287 0.049 0.000 0.938 48 K CB -0.309 32.341 32.500 0.250 0.000 0.718 48 K HN 0.279 nan 8.250 nan 0.000 0.442 49 L N 0.896 122.086 121.223 -0.054 0.000 2.509 49 L HA 0.118 4.458 4.340 0.001 0.000 0.222 49 L C 1.010 177.847 176.870 -0.054 0.000 1.123 49 L CA -0.368 54.408 54.840 -0.107 0.000 0.856 49 L CB -0.291 41.739 42.059 -0.049 0.000 0.985 49 L HN -0.065 nan 8.230 nan 0.000 0.456 50 A N 1.854 124.654 122.820 -0.033 0.000 2.520 50 A HA 0.277 4.597 4.320 0.001 0.000 0.235 50 A C 0.072 177.653 177.584 -0.006 0.000 1.065 50 A CA 0.178 52.209 52.037 -0.010 0.000 0.764 50 A CB -0.061 18.924 19.000 -0.026 0.000 1.002 50 A HN 0.564 nan 8.150 nan 0.000 0.502 51 N N 0.207 118.919 118.700 0.020 0.000 2.934 51 N HA 0.527 5.267 4.740 0.001 0.000 0.253 51 N C -2.862 172.661 175.510 0.022 0.000 1.466 51 N CA -1.571 51.491 53.050 0.020 0.000 0.858 51 N CB 0.455 38.960 38.487 0.030 0.000 1.459 51 N HN 0.073 nan 8.380 nan 0.000 0.532 52 P HA 0.135 nan 4.420 nan 0.000 0.225 52 P C -0.051 177.255 177.300 0.011 0.000 1.148 52 P CA 0.915 64.022 63.100 0.012 0.000 0.779 52 P CB 0.211 31.916 31.700 0.009 0.000 0.780 56 A N 0.162 122.964 122.820 -0.030 0.000 1.917 56 A HA -0.189 4.131 4.320 0.001 0.000 0.219 56 A C 1.880 179.436 177.584 -0.046 0.000 1.182 56 A CA 2.143 54.148 52.037 -0.054 0.000 0.633 56 A CB -0.939 18.004 19.000 -0.095 0.000 0.819 56 A HN 0.670 nan 8.150 nan 0.000 0.448 57 I N -0.440 120.111 120.570 -0.031 0.000 2.208 57 I HA -0.254 3.917 4.170 0.001 0.000 0.245 57 I C 2.317 178.419 176.117 -0.025 0.000 1.097 57 I CA 2.036 63.324 61.300 -0.020 0.000 1.363 57 I CB -0.036 37.959 38.000 -0.008 0.000 1.051 57 I HN 0.268 nan 8.210 nan 0.000 0.413 58 S N 0.745 116.427 115.700 -0.029 0.000 2.406 58 S HA -0.036 4.434 4.470 0.001 0.000 0.228 58 S C 1.831 176.408 174.600 -0.039 0.000 1.020 58 S CA 1.084 59.262 58.200 -0.037 0.000 0.965 58 S CB -0.230 62.941 63.200 -0.048 0.000 0.798 58 S HN 0.428 nan 8.310 nan 0.000 0.488 59 L N 0.784 121.988 121.223 -0.031 0.000 2.131 59 L HA 0.044 4.384 4.340 0.001 0.000 0.206 59 L C 2.689 179.529 176.870 -0.050 0.000 1.087 59 L CA 0.855 55.681 54.840 -0.023 0.000 0.767 59 L CB -0.415 41.645 42.059 0.002 0.000 0.917 59 L HN 0.221 nan 8.230 nan 0.000 0.441 60 R N 0.684 121.151 120.500 -0.056 0.000 2.091 60 R HA -0.251 4.090 4.340 0.001 0.000 0.238 60 R C 2.229 178.480 176.300 -0.080 0.000 1.136 60 R CA 1.990 58.048 56.100 -0.070 0.000 0.959 60 R CB -0.130 30.147 30.300 -0.040 0.000 0.856 60 R HN 0.368 nan 8.270 nan 0.000 0.437 61 E N 0.256 120.423 120.200 -0.055 0.000 2.118 61 E HA -0.204 4.147 4.350 0.001 0.000 0.195 61 E C 1.872 178.433 176.600 -0.066 0.000 0.992 61 E CA 1.397 57.766 56.400 -0.051 0.000 0.804 61 E CB -0.079 29.601 29.700 -0.033 0.000 0.741 61 E HN 0.445 nan 8.360 nan 0.000 0.458 62 I N 0.541 121.072 120.570 -0.065 0.000 2.439 62 I HA -0.214 3.957 4.170 0.001 0.000 0.251 62 I C 2.133 178.184 176.117 -0.110 0.000 1.139 62 I CA 0.706 61.973 61.300 -0.056 0.000 1.438 62 I CB -0.033 37.950 38.000 -0.028 0.000 1.085 62 I HN 0.217 nan 8.210 nan 0.000 0.427 63 I N 0.250 120.704 120.570 -0.195 0.000 2.406 63 I HA -0.176 3.994 4.170 0.001 0.000 0.249 63 I C 2.262 178.018 176.117 -0.601 0.000 1.122 63 I CA 1.063 62.114 61.300 -0.415 0.000 1.431 63 I CB -0.294 37.446 38.000 -0.435 0.000 1.087 63 I HN 0.193 nan 8.210 nan 0.000 0.424 64 E N 0.592 120.581 120.200 -0.351 0.000 2.150 64 E HA -0.224 4.127 4.350 0.001 0.000 0.193 64 E C 1.990 178.500 176.600 -0.150 0.000 0.985 64 E CA 0.680 56.939 56.400 -0.235 0.000 0.814 64 E CB -0.069 29.569 29.700 -0.104 0.000 0.752 64 E HN 0.353 nan 8.360 nan 0.000 0.466 65 E N 1.434 121.558 120.200 -0.126 0.000 2.051 65 E HA -0.186 4.164 4.350 0.001 0.000 0.192 65 E C 2.032 178.555 176.600 -0.128 0.000 0.991 65 E CA 1.307 57.667 56.400 -0.068 0.000 0.799 65 E CB -0.106 29.585 29.700 -0.014 0.000 0.748 65 E HN 0.184 nan 8.360 nan 0.000 0.449 66 A N 0.185 122.860 122.820 -0.243 0.000 1.933 66 A HA -0.170 4.151 4.320 0.001 0.000 0.218 66 A C 2.241 179.601 177.584 -0.373 0.000 1.175 66 A CA 1.334 52.998 52.037 -0.621 0.000 0.628 66 A CB -0.994 17.678 19.000 -0.547 0.000 0.814 66 A HN 0.477 nan 8.150 nan 0.000 0.444 67 Y N -1.525 118.605 120.300 -0.285 0.000 2.395 67 Y HA -0.166 4.385 4.550 0.001 0.000 0.293 67 Y C 2.789 178.587 175.900 -0.169 0.000 1.123 67 Y CA 0.932 58.906 58.100 -0.210 0.000 1.227 67 Y CB 0.080 38.452 38.460 -0.147 0.000 1.012 67 Y HN 0.465 nan 8.280 nan 0.000 0.552 68 Q N 0.628 120.432 119.800 0.008 0.000 2.062 68 Q HA -0.104 4.236 4.340 0.001 0.000 0.196 68 Q C 1.991 177.972 176.000 -0.031 0.000 0.967 68 Q CA 1.965 57.761 55.803 -0.012 0.000 0.832 68 Q CB -0.212 28.519 28.738 -0.013 0.000 0.899 68 Q HN 0.114 nan 8.270 nan 0.000 0.442 69 S N 0.396 116.059 115.700 -0.061 0.000 2.561 69 S HA 0.050 4.521 4.470 0.001 0.000 0.225 69 S C 0.350 174.930 174.600 -0.033 0.000 0.977 69 S CA 0.603 58.790 58.200 -0.021 0.000 0.926 69 S CB -0.027 63.211 63.200 0.063 0.000 0.769 69 S HN 0.385 nan 8.310 nan 0.000 0.533 70 N N 0.182 118.816 118.700 -0.109 0.000 2.946 70 N HA 0.224 4.964 4.740 0.001 0.000 0.213 70 N C -2.978 172.483 175.510 -0.082 0.000 1.440 70 N CA -1.290 51.718 53.050 -0.071 0.000 0.745 70 N CB 0.823 39.271 38.487 -0.065 0.000 1.471 70 N HN -0.193 nan 8.380 nan 0.000 0.569 71 P HA -0.132 nan 4.420 nan 0.000 0.218 71 P C 1.345 178.574 177.300 -0.117 0.000 1.146 71 P CA 1.358 64.398 63.100 -0.100 0.000 0.813 71 P CB 0.288 31.944 31.700 -0.073 0.000 0.778 72 S N -1.038 114.619 115.700 -0.072 0.000 2.400 72 S HA -0.182 4.288 4.470 0.001 0.000 0.232 72 S C 1.905 176.455 174.600 -0.084 0.000 1.025 72 S CA 0.963 59.124 58.200 -0.064 0.000 0.993 72 S CB -1.635 61.554 63.200 -0.018 0.000 0.808 72 S HN 0.089 nan 8.310 nan 0.000 0.478 73 I N 1.709 122.223 120.570 -0.094 0.000 2.113 73 I HA -0.249 3.922 4.170 0.001 0.000 0.242 73 I C 2.413 178.409 176.117 -0.202 0.000 1.064 73 I CA 1.872 63.108 61.300 -0.106 0.000 1.320 73 I CB -0.489 37.459 38.000 -0.087 0.000 1.028 73 I HN 0.311 nan 8.210 nan 0.000 0.406 74 I N 0.293 120.653 120.570 -0.350 0.000 2.226 74 I HA -0.313 3.857 4.170 0.001 0.000 0.245 74 I C 2.117 178.131 176.117 -0.172 0.000 1.100 74 I CA 1.310 62.395 61.300 -0.358 0.000 1.374 74 I CB -0.597 37.138 38.000 -0.442 0.000 1.057 74 I HN 0.264 nan 8.210 nan 0.000 0.413 75 D N 0.684 120.999 120.400 -0.142 0.000 2.104 75 D HA -0.185 4.456 4.640 0.001 0.000 0.194 75 D C 2.270 178.523 176.300 -0.079 0.000 0.994 75 D CA 1.502 55.442 54.000 -0.099 0.000 0.830 75 D CB -0.448 40.291 40.800 -0.102 0.000 0.959 75 D HN 0.393 nan 8.370 nan 0.000 0.452 76 C N 1.191 120.446 119.300 -0.075 0.000 2.409 76 C HA -0.033 4.428 4.460 0.001 0.000 0.284 76 C C 2.854 177.866 174.990 0.036 0.000 1.354 76 C CA 0.493 59.495 59.018 -0.025 0.000 1.787 76 C CB -1.064 26.696 27.740 0.033 0.000 1.900 76 C HN 0.351 nan 8.230 nan 0.000 0.520 77 A N 0.663 123.496 122.820 0.021 0.000 1.873 77 A HA 0.106 4.426 4.320 0.001 0.000 0.215 77 A C 2.406 180.129 177.584 0.231 0.000 1.186 77 A CA 1.911 54.026 52.037 0.131 0.000 0.616 77 A CB -0.958 18.091 19.000 0.081 0.000 0.823 77 A HN 0.538 nan 8.150 nan 0.000 0.442 78 A N -0.918 121.975 122.820 0.122 0.000 1.902 78 A HA -0.190 4.130 4.320 0.001 0.000 0.217 78 A C 2.289 179.963 177.584 0.150 0.000 1.181 78 A CA 1.756 53.874 52.037 0.135 0.000 0.623 78 A CB -1.313 17.731 19.000 0.073 0.000 0.818 78 A HN 0.608 nan 8.150 nan 0.000 0.443 79 C N -0.427 118.929 119.300 0.095 0.000 2.425 79 C HA -0.077 4.383 4.460 0.001 0.000 0.277 79 C C 2.321 177.403 174.990 0.154 0.000 1.280 79 C CA 0.987 60.067 59.018 0.102 0.000 1.744 79 C CB -1.139 26.603 27.740 0.004 0.000 1.989 79 C HN 0.591 nan 8.230 nan 0.000 0.491 80 D N 0.890 121.399 120.400 0.183 0.000 2.117 80 D HA -0.050 4.590 4.640 0.001 0.000 0.198 80 D C 1.973 178.371 176.300 0.164 0.000 0.982 80 D CA 1.002 55.121 54.000 0.198 0.000 0.828 80 D CB -0.383 40.573 40.800 0.259 0.000 0.967 80 D HN 0.442 nan 8.370 nan 0.000 0.464 81 I N 0.668 121.331 120.570 0.156 0.000 2.118 81 I HA -0.345 3.826 4.170 0.001 0.000 0.241 81 I C 2.594 178.707 176.117 -0.007 0.000 1.070 81 I CA 1.209 62.492 61.300 -0.028 0.000 1.327 81 I CB -0.235 37.771 38.000 0.009 0.000 1.034 81 I HN 0.004 nan 8.210 nan 0.000 0.405 82 Q N 0.656 120.516 119.800 0.100 0.000 2.014 82 Q HA -0.282 4.059 4.340 0.001 0.000 0.207 82 Q C 2.286 178.249 176.000 -0.062 0.000 0.993 82 Q CA 2.761 58.584 55.803 0.032 0.000 0.850 82 Q CB -0.307 28.529 28.738 0.163 0.000 0.916 82 Q HN 0.557 nan 8.270 nan 0.000 0.417 83 A N -0.381 122.446 122.820 0.010 0.000 1.870 83 A HA -0.277 4.043 4.320 0.001 0.000 0.219 83 A C 2.250 179.806 177.584 -0.047 0.000 1.224 83 A CA 2.265 54.301 52.037 -0.001 0.000 0.650 83 A CB -1.346 17.676 19.000 0.036 0.000 0.836 83 A HN 0.335 nan 8.150 nan 0.000 0.454 84 V N -0.057 119.825 119.914 -0.053 0.000 2.469 84 V HA -0.276 3.844 4.120 0.001 0.000 0.251 84 V C 2.653 178.666 176.094 -0.134 0.000 1.064 84 V CA 2.425 64.677 62.300 -0.080 0.000 1.066 84 V CB -0.914 30.856 31.823 -0.089 0.000 0.667 84 V HN 0.660 nan 8.190 nan 0.000 0.461 85 R N -0.735 119.644 120.500 -0.202 0.000 2.073 85 R HA -0.140 4.201 4.340 0.001 0.000 0.229 85 R C 2.374 178.524 176.300 -0.249 0.000 1.120 85 R CA 1.726 57.642 56.100 -0.305 0.000 0.967 85 R CB -0.390 29.565 30.300 -0.574 0.000 0.862 85 R HN 0.739 nan 8.270 nan 0.000 0.436 86 H N -0.112 118.845 119.070 -0.189 0.000 2.512 86 H HA 0.212 4.768 4.556 0.001 0.000 0.279 86 H C 1.838 177.119 175.328 -0.080 0.000 0.999 86 H CA 0.971 56.942 56.048 -0.128 0.000 1.283 86 H CB -0.091 29.621 29.762 -0.083 0.000 1.421 86 H HN 0.241 nan 8.280 nan 0.000 0.554 87 R N -0.147 120.312 120.500 -0.068 0.000 2.290 87 R HA 0.066 4.406 4.340 0.001 0.000 0.197 87 R C -0.519 175.755 176.300 -0.045 0.000 0.913 87 R CA 0.515 56.591 56.100 -0.040 0.000 1.040 87 R CB 0.552 30.840 30.300 -0.021 0.000 0.992 87 R HN 0.473 nan 8.270 nan 0.000 0.500 88 D N 1.697 122.057 120.400 -0.066 0.000 2.461 88 D HA 0.115 4.756 4.640 0.001 0.000 0.240 88 D C -1.577 174.685 176.300 -0.063 0.000 1.094 88 D CA -2.492 51.473 54.000 -0.057 0.000 0.868 88 D CB 1.768 42.529 40.800 -0.065 0.000 1.062 88 D HN -0.127 nan 8.370 nan 0.000 0.530 89 P HA -0.130 nan 4.420 nan 0.000 0.219 89 P C 0.686 177.960 177.300 -0.044 0.000 1.146 89 P CA 0.567 63.639 63.100 -0.047 0.000 0.808 89 P CB 0.191 31.873 31.700 -0.029 0.000 0.779 90 A N -0.044 122.757 122.820 -0.031 0.000 2.543 90 A HA 0.349 4.670 4.320 0.001 0.000 0.258 90 A C 0.251 177.819 177.584 -0.027 0.000 1.391 90 A CA 0.009 52.034 52.037 -0.020 0.000 1.066 90 A CB -0.683 18.317 19.000 0.000 0.000 0.972 90 A HN 0.091 nan 8.150 nan 0.000 0.560 91 V N 0.611 120.492 119.914 -0.055 0.000 2.674 91 V HA 0.074 4.195 4.120 0.001 0.000 0.279 91 V C 0.681 176.705 176.094 -0.117 0.000 1.051 91 V CA -0.219 62.040 62.300 -0.069 0.000 0.912 91 V CB 1.242 33.015 31.823 -0.084 0.000 1.044 91 V HN 0.862 nan 8.190 nan 0.000 0.464 92 E N 5.668 125.812 120.200 -0.092 0.000 2.014 92 E HA 0.089 4.439 4.350 0.001 0.000 0.190 92 E C 0.490 176.987 176.600 -0.171 0.000 0.980 92 E CA 0.322 56.652 56.400 -0.116 0.000 0.807 92 E CB 0.230 29.896 29.700 -0.057 0.000 0.770 92 E HN 0.544 nan 8.360 nan 0.000 0.451 93 L N 1.159 122.328 121.223 -0.091 0.000 2.416 93 L HA 0.042 4.383 4.340 0.001 0.000 0.272 93 L C 0.691 177.521 176.870 -0.068 0.000 1.161 93 L CA -0.597 54.216 54.840 -0.045 0.000 0.845 93 L CB 0.324 42.408 42.059 0.041 0.000 1.119 93 L HN 0.285 nan 8.230 nan 0.000 0.464 94 W N 0.573 121.809 121.300 -0.107 0.000 2.402 94 W HA -0.160 4.501 4.660 0.001 0.000 0.286 94 W C 2.715 179.160 176.519 -0.125 0.000 1.221 94 W CA 1.064 58.343 57.345 -0.111 0.000 1.257 94 W CB -0.371 29.036 29.460 -0.088 0.000 1.120 94 W HN 0.734 nan 8.180 nan 0.000 0.551 95 S N -1.652 114.124 115.700 0.128 0.000 2.453 95 S HA -0.120 4.351 4.470 0.001 0.000 0.231 95 S C 1.618 176.167 174.600 -0.084 0.000 1.005 95 S CA 1.459 59.671 58.200 0.020 0.000 0.949 95 S CB -0.897 62.317 63.200 0.023 0.000 0.774 95 S HN 0.152 nan 8.310 nan 0.000 0.510 96 T N 3.783 118.306 114.554 -0.052 0.000 2.652 96 T HA -0.008 4.342 4.350 0.001 0.000 0.267 96 T C -0.640 173.960 174.700 -0.167 0.000 1.039 96 T CA 1.757 63.825 62.100 -0.052 0.000 1.153 96 T CB -1.364 67.564 68.868 0.099 0.000 0.863 96 T HN 0.387 nan 8.240 nan 0.000 0.428 97 P HA -0.051 nan 4.420 nan 0.000 0.215 97 P C 1.637 178.513 177.300 -0.708 0.000 1.157 97 P CA 0.676 63.505 63.100 -0.451 0.000 0.868 97 P CB -0.174 31.193 31.700 -0.555 0.000 0.788 98 L N -1.468 119.346 121.223 -0.681 0.000 2.083 98 L HA -0.109 4.232 4.340 0.001 0.000 0.209 98 L C 2.014 178.940 176.870 0.093 0.000 1.083 98 L CA 1.855 56.474 54.840 -0.369 0.000 0.752 98 L CB -1.067 40.909 42.059 -0.139 0.000 0.899 98 L HN -0.105 nan 8.230 nan 0.000 0.433 99 L N -2.438 118.716 121.223 -0.116 0.000 2.253 99 L HA -0.028 4.312 4.340 0.001 0.000 0.205 99 L C 1.646 178.507 176.870 -0.015 0.000 1.078 99 L CA 0.784 55.538 54.840 -0.144 0.000 0.805 99 L CB -0.186 41.522 42.059 -0.584 0.000 0.963 99 L HN 0.256 nan 8.230 nan 0.000 0.459 100 Y N -1.506 118.950 120.300 0.260 0.000 2.526 100 Y HA 0.274 4.824 4.550 0.001 0.000 0.265 100 Y C 0.733 176.690 175.900 0.095 0.000 1.092 100 Y CA -0.744 57.487 58.100 0.219 0.000 1.277 100 Y CB 0.536 39.074 38.460 0.131 0.000 1.228 100 Y HN -0.154 nan 8.280 nan 0.000 0.507 101 L N 3.919 125.141 121.223 -0.003 0.000 2.325 101 L HA 0.146 4.487 4.340 0.001 0.000 0.284 101 L C 1.280 177.988 176.870 -0.271 0.000 1.089 101 L CA -0.115 54.673 54.840 -0.086 0.000 0.836 101 L CB 0.923 42.940 42.059 -0.071 0.000 1.184 101 L HN 0.319 nan 8.230 nan 0.000 0.444 102 K N 2.208 122.576 120.400 -0.054 0.000 2.211 102 K HA -0.086 4.234 4.320 0.001 0.000 0.203 102 K C 1.641 178.130 176.600 -0.186 0.000 1.050 102 K CA 1.253 57.462 56.287 -0.131 0.000 0.945 102 K CB -0.131 32.450 32.500 0.135 0.000 0.732 102 K HN 0.681 nan 8.250 nan 0.000 0.451 103 G N 1.128 109.910 108.800 -0.029 0.000 2.408 103 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 103 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 103 G C 1.246 176.096 174.900 -0.082 0.000 1.150 103 G CA 0.471 45.606 45.100 0.058 0.000 0.776 103 G HN 0.372 nan 8.290 nan 0.000 0.542 104 F N 1.521 121.325 119.950 -0.243 0.000 2.069 104 F HA -0.108 4.419 4.527 0.001 0.000 0.298 104 F C 2.597 178.249 175.800 -0.246 0.000 1.113 104 F CA 2.115 59.954 58.000 -0.268 0.000 1.214 104 F CB -0.681 38.123 39.000 -0.325 0.000 0.978 104 F HN 0.337 nan 8.300 nan 0.000 0.474 105 H N -0.545 118.312 119.070 -0.354 0.000 2.352 105 H HA -0.094 4.463 4.556 0.001 0.000 0.299 105 H C 2.371 177.363 175.328 -0.560 0.000 1.097 105 H CA 0.896 56.595 56.048 -0.582 0.000 1.311 105 H CB -0.352 28.879 29.762 -0.886 0.000 1.377 105 H HN 0.403 nan 8.280 nan 0.000 0.504 106 A N 0.997 123.592 122.820 -0.375 0.000 1.873 106 A HA -0.132 4.188 4.320 0.001 0.000 0.215 106 A C 2.371 179.948 177.584 -0.010 0.000 1.186 106 A CA 1.336 53.390 52.037 0.028 0.000 0.616 106 A CB -0.650 18.458 19.000 0.180 0.000 0.823 106 A HN 0.302 nan 8.150 nan 0.000 0.442 107 I N -0.276 120.162 120.570 -0.221 0.000 2.127 107 I HA -0.318 3.852 4.170 0.001 0.000 0.241 107 I C 2.675 178.719 176.117 -0.121 0.000 1.075 107 I CA 1.472 62.600 61.300 -0.286 0.000 1.334 107 I CB -0.458 37.215 38.000 -0.545 0.000 1.040 107 I HN 0.296 nan 8.210 nan 0.000 0.405 108 Q N 0.528 120.138 119.800 -0.316 0.000 2.135 108 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 108 Q C 2.395 178.393 176.000 -0.003 0.000 0.981 108 Q CA 1.750 57.429 55.803 -0.206 0.000 0.856 108 Q CB -0.859 27.655 28.738 -0.375 0.000 0.902 108 Q HN 0.450 nan 8.270 nan 0.000 0.425 109 S N 0.545 116.274 115.700 0.048 0.000 2.382 109 S HA -0.160 4.311 4.470 0.001 0.000 0.228 109 S C 1.733 176.411 174.600 0.130 0.000 1.027 109 S CA 1.200 59.478 58.200 0.131 0.000 0.991 109 S CB -0.480 62.866 63.200 0.243 0.000 0.823 109 S HN 0.579 nan 8.310 nan 0.000 0.469 110 Y N 2.833 123.155 120.300 0.036 0.000 2.181 110 Y HA -0.142 4.408 4.550 0.001 0.000 0.288 110 Y C 2.172 178.127 175.900 0.091 0.000 1.146 110 Y CA 1.385 59.513 58.100 0.046 0.000 1.164 110 Y CB -0.379 38.081 38.460 -0.001 0.000 0.982 110 Y HN 0.026 nan 8.280 nan 0.000 0.515 111 R N 0.525 120.892 120.500 -0.220 0.000 2.103 111 R HA -0.195 4.145 4.340 0.001 0.000 0.242 111 R C 2.246 178.494 176.300 -0.087 0.000 1.142 111 R CA 2.273 58.214 56.100 -0.265 0.000 0.960 111 R CB -0.666 29.631 30.300 -0.004 0.000 0.858 111 R HN 0.469 nan 8.270 nan 0.000 0.439 112 I N 0.527 121.108 120.570 0.017 0.000 2.226 112 I HA -0.269 3.901 4.170 0.001 0.000 0.245 112 I C 2.751 178.942 176.117 0.122 0.000 1.100 112 I CA 1.780 63.138 61.300 0.097 0.000 1.374 112 I CB -0.728 37.307 38.000 0.059 0.000 1.057 112 I HN 0.349 nan 8.210 nan 0.000 0.413 113 T N -2.144 112.431 114.554 0.036 0.000 2.788 113 T HA -0.292 4.058 4.350 0.001 0.000 0.268 113 T C 1.888 176.625 174.700 0.062 0.000 1.044 113 T CA 1.737 63.872 62.100 0.059 0.000 1.139 113 T CB -0.623 68.273 68.868 0.047 0.000 0.867 113 T HN 0.410 nan 8.240 nan 0.000 0.454 114 H N 0.023 118.963 119.070 -0.216 0.000 2.389 114 H HA -0.014 4.543 4.556 0.001 0.000 0.299 114 H C 1.946 177.309 175.328 0.059 0.000 1.081 114 H CA 1.628 57.574 56.048 -0.169 0.000 1.345 114 H CB -0.656 28.781 29.762 -0.542 0.000 1.393 114 H HN 0.563 nan 8.280 nan 0.000 0.520 115 Y N 0.478 120.728 120.300 -0.084 0.000 2.163 115 Y HA -0.155 4.396 4.550 0.001 0.000 0.288 115 Y C 2.025 177.905 175.900 -0.033 0.000 1.136 115 Y CA 1.788 59.850 58.100 -0.062 0.000 1.147 115 Y CB -0.577 37.879 38.460 -0.007 0.000 0.987 115 Y HN 0.219 nan 8.280 nan 0.000 0.509 116 L N -0.726 120.366 121.223 -0.218 0.000 2.093 116 L HA -0.226 4.115 4.340 0.001 0.000 0.208 116 L C 2.610 179.379 176.870 -0.168 0.000 1.085 116 L CA 1.377 56.056 54.840 -0.268 0.000 0.755 116 L CB -0.882 41.170 42.059 -0.012 0.000 0.904 116 L HN 0.529 nan 8.230 nan 0.000 0.435 117 W N 1.723 122.902 121.300 -0.202 0.000 2.332 117 W HA -0.239 4.422 4.660 0.001 0.000 0.321 117 W C 2.126 178.531 176.519 -0.191 0.000 1.219 117 W CA 1.736 58.994 57.345 -0.145 0.000 1.277 117 W CB -0.397 29.013 29.460 -0.083 0.000 1.161 117 W HN 0.246 nan 8.180 nan 0.000 0.476 118 N N 0.414 119.084 118.700 -0.050 0.000 2.430 118 N HA -0.163 4.577 4.740 0.001 0.000 0.186 118 N C 1.364 176.730 175.510 -0.241 0.000 1.032 118 N CA 1.287 54.251 53.050 -0.142 0.000 0.893 118 N CB -0.510 37.868 38.487 -0.182 0.000 0.957 118 N HN 0.351 nan 8.380 nan 0.000 0.442 119 Q N -0.107 119.490 119.800 -0.338 0.000 2.220 119 Q HA 0.133 4.474 4.340 0.001 0.000 0.205 119 Q C -0.163 175.670 176.000 -0.279 0.000 0.865 119 Q CA -0.214 55.396 55.803 -0.321 0.000 0.960 119 Q CB -0.113 28.360 28.738 -0.442 0.000 1.097 119 Q HN 0.197 nan 8.270 nan 0.000 0.493 120 N N 1.222 119.719 118.700 -0.340 0.000 2.725 120 N HA -0.189 4.551 4.740 0.001 0.000 0.249 120 N C -0.910 174.425 175.510 -0.292 0.000 1.103 120 N CA 0.471 53.294 53.050 -0.379 0.000 0.707 120 N CB -0.516 37.794 38.487 -0.295 0.000 1.043 120 N HN 0.180 nan 8.380 nan 0.000 0.553 121 R N 0.546 120.899 120.500 -0.245 0.000 3.070 121 R HA 0.173 4.513 4.340 0.001 0.000 0.252 121 R C 0.858 177.082 176.300 -0.126 0.000 1.370 121 R CA -0.333 55.673 56.100 -0.157 0.000 1.482 121 R CB 0.445 30.670 30.300 -0.125 0.000 1.220 121 R HN 0.258 nan 8.270 nan 0.000 0.622 122 K N -0.079 120.219 120.400 -0.170 0.000 2.228 122 K HA -0.008 4.312 4.320 0.001 0.000 0.202 122 K C 1.446 178.061 176.600 0.026 0.000 1.051 122 K CA 0.760 56.984 56.287 -0.106 0.000 0.960 122 K CB 0.301 32.643 32.500 -0.263 0.000 0.743 122 K HN 0.178 nan 8.250 nan 0.000 0.458 123 S N 1.432 117.134 115.700 0.002 0.000 2.383 123 S HA -0.074 4.396 4.470 0.001 0.000 0.227 123 S C 1.771 176.423 174.600 0.087 0.000 1.026 123 S CA 0.776 59.002 58.200 0.044 0.000 0.981 123 S CB -0.086 63.122 63.200 0.014 0.000 0.818 123 S HN 0.112 nan 8.310 nan 0.000 0.472 124 L N 1.471 122.729 121.223 0.059 0.000 2.141 124 L HA 0.053 4.394 4.340 0.001 0.000 0.209 124 L C 2.378 179.335 176.870 0.146 0.000 1.094 124 L CA 1.413 56.309 54.840 0.094 0.000 0.763 124 L CB -0.875 41.210 42.059 0.044 0.000 0.908 124 L HN 0.279 nan 8.230 nan 0.000 0.437 125 A N -0.986 121.913 122.820 0.131 0.000 1.898 125 A HA -0.117 4.204 4.320 0.001 0.000 0.216 125 A C 2.211 179.872 177.584 0.129 0.000 1.181 125 A CA 1.505 53.638 52.037 0.160 0.000 0.620 125 A CB -0.643 18.529 19.000 0.286 0.000 0.819 125 A HN 0.403 nan 8.150 nan 0.000 0.442 126 L N -2.105 119.202 121.223 0.139 0.000 2.093 126 L HA -0.153 4.188 4.340 0.001 0.000 0.208 126 L C 2.580 179.486 176.870 0.060 0.000 1.085 126 L CA 1.600 56.489 54.840 0.082 0.000 0.755 126 L CB -0.740 41.383 42.059 0.106 0.000 0.904 126 L HN 0.572 nan 8.230 nan 0.000 0.435 127 Y N 1.100 121.411 120.300 0.018 0.000 2.097 127 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 127 Y C 2.306 178.206 175.900 -0.000 0.000 1.152 127 Y CA 1.703 59.806 58.100 0.005 0.000 1.136 127 Y CB -0.281 38.179 38.460 0.000 0.000 0.975 127 Y HN -0.019 nan 8.280 nan 0.000 0.498 128 L N 0.163 121.359 121.223 -0.046 0.000 2.027 128 L HA -0.234 4.106 4.340 0.001 0.000 0.206 128 L C 2.749 179.555 176.870 -0.106 0.000 1.074 128 L CA 1.788 56.568 54.840 -0.099 0.000 0.745 128 L CB -0.932 41.167 42.059 0.066 0.000 0.898 128 L HN 0.313 nan 8.230 nan 0.000 0.433 129 Q N 0.551 120.324 119.800 -0.044 0.000 2.118 129 Q HA -0.291 4.049 4.340 0.001 0.000 0.211 129 Q C 1.843 177.795 176.000 -0.079 0.000 0.998 129 Q CA 2.287 58.068 55.803 -0.036 0.000 0.872 129 Q CB -0.160 28.538 28.738 -0.067 0.000 0.925 129 Q HN 0.547 nan 8.270 nan 0.000 0.414 130 N N -0.338 118.279 118.700 -0.137 0.000 2.300 130 N HA -0.133 4.607 4.740 0.001 0.000 0.179 130 N C 1.729 177.106 175.510 -0.222 0.000 1.016 130 N CA 1.046 54.004 53.050 -0.154 0.000 0.876 130 N CB -0.081 38.325 38.487 -0.136 0.000 0.979 130 N HN 0.276 nan 8.380 nan 0.000 0.432 131 Q N 1.295 120.885 119.800 -0.350 0.000 2.297 131 Q HA 0.149 4.490 4.340 0.001 0.000 0.204 131 Q C 1.866 177.691 176.000 -0.291 0.000 0.962 131 Q CA 0.613 56.194 55.803 -0.368 0.000 0.879 131 Q CB -0.143 28.270 28.738 -0.541 0.000 0.947 131 Q HN 0.394 nan 8.270 nan 0.000 0.462 132 I N -0.693 119.759 120.570 -0.198 0.000 2.315 132 I HA -0.195 3.975 4.170 0.001 0.000 0.248 132 I C 2.185 178.238 176.117 -0.107 0.000 1.117 132 I CA 1.181 62.405 61.300 -0.127 0.000 1.404 132 I CB -0.336 37.711 38.000 0.079 0.000 1.071 132 I HN 0.159 nan 8.210 nan 0.000 0.419 133 S N 0.351 116.004 115.700 -0.078 0.000 2.406 133 S HA -0.078 4.392 4.470 0.001 0.000 0.228 133 S C 2.008 176.561 174.600 -0.080 0.000 1.020 133 S CA 0.862 59.038 58.200 -0.039 0.000 0.965 133 S CB -0.051 63.128 63.200 -0.036 0.000 0.798 133 S HN 0.216 nan 8.310 nan 0.000 0.488 134 V N 1.605 121.432 119.914 -0.145 0.000 2.346 134 V HA 0.030 4.151 4.120 0.001 0.000 0.244 134 V C 2.829 178.814 176.094 -0.182 0.000 1.037 134 V CA 1.623 63.839 62.300 -0.140 0.000 1.029 134 V CB -1.062 30.672 31.823 -0.148 0.000 0.663 134 V HN 0.581 nan 8.190 nan 0.000 0.454 135 A N -0.904 121.699 122.820 -0.362 0.000 1.930 135 A HA 0.001 4.322 4.320 0.001 0.000 0.215 135 A C 1.863 179.223 177.584 -0.373 0.000 1.176 135 A CA 1.436 53.156 52.037 -0.528 0.000 0.632 135 A CB -0.380 17.997 19.000 -1.037 0.000 0.819 135 A HN 0.564 nan 8.150 nan 0.000 0.445 136 F N -1.999 117.986 119.950 0.058 0.000 2.706 136 F HA 0.220 4.747 4.527 0.001 0.000 0.308 136 F C 0.538 176.381 175.800 0.071 0.000 1.095 136 F CA 0.034 58.087 58.000 0.087 0.000 1.244 136 F CB 0.599 39.670 39.000 0.118 0.000 1.063 136 F HN 0.137 nan 8.300 nan 0.000 0.582 137 D N 1.460 121.946 120.400 0.144 0.000 2.907 137 D HA -0.148 4.492 4.640 0.001 0.000 0.226 137 D C -0.871 175.496 176.300 0.111 0.000 1.141 137 D CA 0.346 54.403 54.000 0.095 0.000 0.779 137 D CB -1.021 39.832 40.800 0.089 0.000 1.095 137 D HN 0.016 nan 8.370 nan 0.000 0.430 138 V N 0.753 120.759 119.914 0.152 0.000 2.540 138 V HA 0.471 4.591 4.120 0.001 0.000 0.302 138 V C 0.002 176.159 176.094 0.105 0.000 1.035 138 V CA -0.789 61.598 62.300 0.144 0.000 0.873 138 V CB 2.075 34.044 31.823 0.243 0.000 0.992 138 V HN 0.083 nan 8.190 nan 0.000 0.428 139 D N 4.899 125.333 120.400 0.058 0.000 2.462 139 D HA 0.472 5.113 4.640 0.001 0.000 0.245 139 D C -0.841 175.479 176.300 0.033 0.000 1.122 139 D CA -0.198 53.824 54.000 0.036 0.000 0.864 139 D CB 1.062 41.866 40.800 0.007 0.000 1.098 139 D HN 0.442 nan 8.370 nan 0.000 0.541 140 I N 3.408 124.015 120.570 0.061 0.000 2.382 140 I HA 0.198 4.369 4.170 0.001 0.000 0.286 140 I C 0.227 176.398 176.117 0.090 0.000 1.002 140 I CA -1.070 60.263 61.300 0.056 0.000 1.135 140 I CB 1.425 39.448 38.000 0.038 0.000 1.288 140 I HN 0.369 nan 8.210 nan 0.000 0.448 141 H N 8.348 127.404 119.070 -0.023 0.000 2.928 141 H HA 0.075 4.632 4.556 0.001 0.000 0.338 141 H C -1.806 173.501 175.328 -0.035 0.000 1.047 141 H CA -0.584 55.426 56.048 -0.063 0.000 1.435 141 H CB 1.152 30.833 29.762 -0.135 0.000 1.428 141 H HN 0.335 nan 8.280 nan 0.000 0.590 142 P HA -0.158 nan 4.420 nan 0.000 0.219 142 P C 0.633 177.907 177.300 -0.043 0.000 1.146 142 P CA 1.824 64.871 63.100 -0.088 0.000 0.808 142 P CB 0.141 31.781 31.700 -0.099 0.000 0.779 143 A N -0.620 122.067 122.820 -0.221 0.000 2.119 143 A HA 0.266 4.586 4.320 0.001 0.000 0.216 143 A C 1.309 178.926 177.584 0.056 0.000 1.152 143 A CA 0.493 52.328 52.037 -0.338 0.000 0.708 143 A CB -1.160 17.448 19.000 -0.653 0.000 0.805 143 A HN 0.237 nan 8.150 nan 0.000 0.460 144 A N 0.283 123.164 122.820 0.102 0.000 2.520 144 A HA 0.362 4.683 4.320 0.001 0.000 0.235 144 A C 0.258 177.846 177.584 0.006 0.000 1.065 144 A CA 0.213 52.273 52.037 0.038 0.000 0.764 144 A CB 0.035 19.014 19.000 -0.035 0.000 1.002 144 A HN 0.416 nan 8.150 nan 0.000 0.502 145 K N 1.425 121.802 120.400 -0.038 0.000 2.293 145 K HA 0.559 4.880 4.320 0.001 0.000 0.267 145 K C -1.236 175.307 176.600 -0.094 0.000 1.010 145 K CA 0.122 56.357 56.287 -0.087 0.000 0.875 145 K CB 1.167 33.671 32.500 0.006 0.000 1.106 145 K HN 0.617 nan 8.250 nan 0.000 0.450 146 I N 1.845 122.355 120.570 -0.100 0.000 2.465 146 I HA 0.302 4.472 4.170 0.001 0.000 0.291 146 I C 0.785 176.874 176.117 -0.045 0.000 1.014 146 I CA -0.750 60.474 61.300 -0.127 0.000 1.093 146 I CB 2.029 39.828 38.000 -0.336 0.000 1.267 146 I HN 0.674 nan 8.210 nan 0.000 0.431 147 G N 4.217 112.972 108.800 -0.075 0.000 2.582 147 G HA2 0.337 4.297 3.960 0.001 0.000 0.232 147 G HA3 0.337 4.297 3.960 0.001 0.000 0.232 147 G C -0.320 174.550 174.900 -0.050 0.000 1.458 147 G CA -0.189 44.866 45.100 -0.076 0.000 1.062 147 G HN 0.743 nan 8.290 nan 0.000 0.566 148 H N -3.248 115.816 119.070 -0.010 0.000 2.771 148 H HA 0.511 5.068 4.556 0.001 0.000 0.344 148 H C 0.744 176.068 175.328 -0.006 0.000 1.260 148 H CA -0.377 55.667 56.048 -0.008 0.000 1.276 148 H CB 1.141 30.912 29.762 0.015 0.000 1.881 148 H HN 1.489 nan 8.280 nan 0.000 0.615 149 G N 0.376 109.281 108.800 0.175 0.000 2.136 149 G HA2 -0.234 3.726 3.960 0.001 0.000 0.242 149 G HA3 -0.234 3.726 3.960 0.001 0.000 0.242 149 G C 0.134 175.049 174.900 0.024 0.000 0.989 149 G CA 0.307 45.468 45.100 0.102 0.000 0.682 149 G HN 0.496 nan 8.290 nan 0.000 0.522 153 D N 3.665 124.075 120.400 0.017 0.000 2.277 153 D HA 0.320 4.960 4.640 0.001 0.000 0.249 153 D C 0.828 176.986 176.300 -0.237 0.000 1.134 153 D CA 1.204 55.084 54.000 -0.200 0.000 0.863 153 D CB 0.510 41.167 40.800 -0.238 0.000 1.143 153 D HN 0.597 nan 8.370 nan 0.000 0.458 154 H N 3.519 122.617 119.070 0.047 0.000 4.955 154 H HA -0.383 4.174 4.556 0.001 0.000 0.059 154 H C 1.473 176.832 175.328 0.053 0.000 0.580 154 H CA 2.357 58.429 56.048 0.040 0.000 0.969 154 H CB -1.645 28.128 29.762 0.019 0.000 0.469 154 H HN 0.729 nan 8.280 nan 0.000 0.792 155 A N -0.722 122.173 122.820 0.124 0.000 4.152 155 A HA -0.289 4.031 4.320 0.001 0.000 0.256 155 A C 1.083 178.709 177.584 0.070 0.000 0.844 155 A CA 2.306 54.390 52.037 0.079 0.000 1.324 155 A CB -2.429 16.657 19.000 0.143 0.000 1.032 155 A HN 0.790 nan 8.150 nan 0.000 0.773 156 T N 0.289 114.898 114.554 0.091 0.000 2.905 156 T HA 0.445 4.796 4.350 0.001 0.000 0.299 156 T C 1.764 176.479 174.700 0.025 0.000 1.024 156 T CA 1.788 63.930 62.100 0.069 0.000 1.151 156 T CB 0.557 69.463 68.868 0.062 0.000 0.987 156 T HN 2.305 nan 8.240 nan 0.000 0.535 157 G N 2.998 111.809 108.800 0.018 0.000 2.148 157 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 157 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 157 G C 0.243 175.116 174.900 -0.045 0.000 0.981 157 G CA -0.305 44.789 45.100 -0.011 0.000 0.670 157 G HN 0.756 nan 8.290 nan 0.000 0.528 158 I N 0.668 121.200 120.570 -0.064 0.000 2.496 158 I HA 0.370 4.540 4.170 0.001 0.000 0.285 158 I C 0.375 176.436 176.117 -0.093 0.000 1.080 158 I CA -0.233 60.981 61.300 -0.144 0.000 1.404 158 I CB 1.349 39.183 38.000 -0.276 0.000 1.403 158 I HN -0.108 nan 8.210 nan 0.000 0.539 159 V N 7.387 127.235 119.914 -0.110 0.000 2.577 159 V HA 0.360 4.481 4.120 0.001 0.000 0.303 159 V C -0.310 175.712 176.094 -0.120 0.000 1.042 159 V CA -0.606 61.644 62.300 -0.084 0.000 0.872 159 V CB 2.216 33.998 31.823 -0.070 0.000 0.998 159 V HN 0.384 nan 8.190 nan 0.000 0.423 160 V N 3.775 123.625 119.914 -0.107 0.000 2.444 160 V HA 0.687 4.807 4.120 0.001 0.000 0.294 160 V C 0.787 176.761 176.094 -0.199 0.000 1.022 160 V CA -0.388 61.822 62.300 -0.149 0.000 0.850 160 V CB 1.766 33.525 31.823 -0.107 0.000 0.992 160 V HN 0.941 nan 8.190 nan 0.000 0.426 161 G N 1.968 110.511 108.800 -0.429 0.000 2.569 161 G HA2 0.257 4.218 3.960 0.001 0.000 0.249 161 G HA3 0.257 4.218 3.960 0.001 0.000 0.249 161 G C 0.693 175.339 174.900 -0.423 0.000 1.216 161 G CA -0.052 44.559 45.100 -0.816 0.000 0.845 161 G HN 0.874 nan 8.290 nan 0.000 0.568 162 E N -0.667 119.424 120.200 -0.181 0.000 2.147 162 E HA -0.224 4.127 4.350 0.001 0.000 0.199 162 E C 2.010 178.586 176.600 -0.040 0.000 1.005 162 E CA 1.854 58.061 56.400 -0.321 0.000 0.810 162 E CB 0.034 29.383 29.700 -0.586 0.000 0.736 162 E HN 0.542 nan 8.360 nan 0.000 0.460 163 T N -1.978 112.801 114.554 0.375 0.000 3.176 163 T HA 0.261 4.612 4.350 0.001 0.000 0.263 163 T C 0.355 175.142 174.700 0.144 0.000 1.021 163 T CA -0.426 61.753 62.100 0.132 0.000 0.905 163 T CB 0.634 69.467 68.868 -0.058 0.000 1.057 163 T HN -0.128 nan 8.240 nan 0.000 0.558 164 S N 1.094 116.879 115.700 0.141 0.000 2.584 164 S HA 0.509 4.979 4.470 0.001 0.000 0.270 164 S C -0.075 174.524 174.600 -0.001 0.000 1.346 164 S CA -0.542 57.683 58.200 0.042 0.000 1.018 164 S CB 1.148 64.314 63.200 -0.057 0.000 0.899 164 S HN 0.339 nan 8.310 nan 0.000 0.542 165 V N 2.563 122.467 119.914 -0.017 0.000 2.760 165 V HA 0.516 4.637 4.120 0.001 0.000 0.309 165 V C -0.772 175.291 176.094 -0.051 0.000 1.077 165 V CA -0.516 61.766 62.300 -0.031 0.000 0.910 165 V CB 1.685 33.499 31.823 -0.016 0.000 1.008 165 V HN 0.743 nan 8.190 nan 0.000 0.424 166 I N 3.720 124.250 120.570 -0.068 0.000 2.468 166 I HA 0.440 4.611 4.170 0.001 0.000 0.285 166 I C 0.149 176.214 176.117 -0.087 0.000 1.039 166 I CA -0.382 60.874 61.300 -0.074 0.000 1.074 166 I CB 2.052 40.014 38.000 -0.064 0.000 1.228 166 I HN 0.616 nan 8.210 nan 0.000 0.436 167 E N 4.125 124.265 120.200 -0.099 0.000 2.602 167 E HA 0.294 4.645 4.350 0.001 0.000 0.255 167 E C -0.383 176.123 176.600 -0.157 0.000 1.268 167 E CA -0.918 55.411 56.400 -0.118 0.000 1.007 167 E CB 0.684 30.317 29.700 -0.113 0.000 1.208 167 E HN 0.430 nan 8.360 nan 0.000 0.584 168 N N 1.975 120.553 118.700 -0.203 0.000 2.374 168 N HA -0.059 4.682 4.740 0.001 0.000 0.241 168 N C -0.471 174.931 175.510 -0.179 0.000 1.262 168 N CA 0.502 53.395 53.050 -0.261 0.000 0.880 168 N CB 0.093 38.364 38.487 -0.361 0.000 1.105 168 N HN 0.427 nan 8.380 nan 0.000 0.438 169 D N -1.607 118.715 120.400 -0.130 0.000 2.882 169 D HA -0.152 4.489 4.640 0.001 0.000 0.229 169 D C -0.573 175.664 176.300 -0.105 0.000 1.167 169 D CA 0.547 54.499 54.000 -0.080 0.000 0.759 169 D CB -1.491 39.282 40.800 -0.045 0.000 1.088 169 D HN 0.137 nan 8.370 nan 0.000 0.425 170 V N 0.252 120.107 119.914 -0.097 0.000 2.607 170 V HA 0.365 4.485 4.120 0.001 0.000 0.289 170 V C 0.838 176.927 176.094 -0.008 0.000 1.053 170 V CA -0.119 62.132 62.300 -0.083 0.000 0.996 170 V CB 2.000 33.781 31.823 -0.070 0.000 0.995 170 V HN 0.088 nan 8.190 nan 0.000 0.476 171 S N 4.829 120.519 115.700 -0.017 0.000 2.502 171 S HA 0.712 5.182 4.470 0.001 0.000 0.304 171 S C -0.603 173.986 174.600 -0.018 0.000 1.097 171 S CA -0.397 57.812 58.200 0.015 0.000 1.045 171 S CB 1.025 64.222 63.200 -0.006 0.000 1.019 171 S HN 0.500 nan 8.310 nan 0.000 0.481 172 I N 3.581 124.135 120.570 -0.026 0.000 2.498 172 I HA 0.413 4.584 4.170 0.001 0.000 0.290 172 I C -0.571 175.442 176.117 -0.173 0.000 1.032 172 I CA -0.632 60.562 61.300 -0.176 0.000 1.073 172 I CB 1.553 39.288 38.000 -0.441 0.000 1.251 172 I HN 0.338 nan 8.210 nan 0.000 0.426 173 L N 4.188 125.333 121.223 -0.130 0.000 2.440 173 L HA 0.335 4.675 4.340 0.001 0.000 0.262 173 L C 0.353 177.173 176.870 -0.082 0.000 1.072 173 L CA -0.940 53.861 54.840 -0.066 0.000 0.798 173 L CB 0.734 42.790 42.059 -0.005 0.000 1.307 173 L HN 0.584 nan 8.230 nan 0.000 0.475 174 Q N 0.748 120.551 119.800 0.006 0.000 2.386 174 Q HA 0.073 4.414 4.340 0.001 0.000 0.282 174 Q C 0.653 176.628 176.000 -0.041 0.000 1.050 174 Q CA 0.573 56.374 55.803 -0.003 0.000 0.918 174 Q CB 0.060 28.829 28.738 0.052 0.000 1.266 174 Q HN 0.844 nan 8.270 nan 0.000 0.423 175 G N 0.576 109.344 108.800 -0.053 0.000 2.179 175 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 175 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 175 G C 0.131 174.985 174.900 -0.077 0.000 0.977 175 G CA 0.283 45.350 45.100 -0.055 0.000 0.641 175 G HN 1.287 nan 8.290 nan 0.000 0.533 176 V N -0.383 119.462 119.914 -0.116 0.000 2.686 176 V HA 0.871 4.991 4.120 0.001 0.000 0.295 176 V C 0.202 176.216 176.094 -0.134 0.000 1.057 176 V CA 0.492 62.718 62.300 -0.124 0.000 1.012 176 V CB 1.824 33.557 31.823 -0.150 0.000 1.006 176 V HN 0.380 nan 8.190 nan 0.000 0.477 177 T N 7.052 121.541 114.554 -0.108 0.000 2.829 177 T HA 0.587 4.938 4.350 0.001 0.000 0.280 177 T C -0.438 174.197 174.700 -0.109 0.000 0.999 177 T CA -0.355 61.682 62.100 -0.105 0.000 0.983 177 T CB 1.145 69.968 68.868 -0.074 0.000 0.968 177 T HN 0.681 nan 8.240 nan 0.000 0.446 178 L N 3.424 124.568 121.223 -0.132 0.000 2.384 178 L HA 0.626 4.966 4.340 0.001 0.000 0.261 178 L C 0.659 177.431 176.870 -0.164 0.000 1.024 178 L CA -0.528 54.239 54.840 -0.121 0.000 0.899 178 L CB 0.725 42.705 42.059 -0.130 0.000 1.243 178 L HN 0.803 nan 8.230 nan 0.000 0.449 179 G N 1.244 109.990 108.800 -0.089 0.000 3.262 179 G HA2 0.738 4.698 3.960 0.001 0.000 0.229 179 G HA3 0.738 4.698 3.960 0.001 0.000 0.229 179 G C -0.638 174.350 174.900 0.147 0.000 1.280 179 G CA -0.439 44.625 45.100 -0.060 0.000 0.951 179 G HN 0.467 nan 8.290 nan 0.000 0.589 180 G N -1.950 106.954 108.800 0.173 0.000 2.509 180 G HA2 0.464 4.425 3.960 0.001 0.000 0.328 180 G HA3 0.464 4.425 3.960 0.001 0.000 0.328 180 G C 0.853 175.789 174.900 0.059 0.000 1.194 180 G CA 0.683 45.874 45.100 0.152 0.000 0.967 180 G HN 0.926 nan 8.290 nan 0.000 0.488 181 T N -3.414 111.158 114.554 0.031 0.000 3.031 181 T HA 0.384 4.734 4.350 0.001 0.000 0.254 181 T C 1.578 176.285 174.700 0.011 0.000 1.060 181 T CA 1.354 63.463 62.100 0.014 0.000 1.135 181 T CB 0.430 69.300 68.868 0.004 0.000 0.896 181 T HN 1.733 nan 8.240 nan 0.000 0.472 182 G N 0.480 109.285 108.800 0.008 0.000 3.468 182 G HA2 0.239 4.199 3.960 0.001 0.000 0.219 182 G HA3 0.239 4.199 3.960 0.001 0.000 0.219 182 G C 0.409 175.307 174.900 -0.004 0.000 0.968 182 G CA 0.058 45.161 45.100 0.005 0.000 0.851 182 G HN 0.776 nan 8.290 nan 0.000 0.524 183 K N 1.214 121.605 120.400 -0.015 0.000 2.405 183 K HA 0.519 4.839 4.320 0.001 0.000 0.276 183 K C 1.178 177.761 176.600 -0.028 0.000 1.099 183 K CA 1.707 57.980 56.287 -0.024 0.000 1.120 183 K CB -0.899 31.578 32.500 -0.038 0.000 0.877 183 K HN 1.372 nan 8.250 nan 0.000 0.472 184 E N 0.903 121.094 120.200 -0.016 0.000 2.265 184 E HA 0.003 4.353 4.350 0.001 0.000 0.196 184 E C 1.158 177.746 176.600 -0.020 0.000 0.996 184 E CA 1.476 57.871 56.400 -0.008 0.000 0.832 184 E CB -0.300 29.402 29.700 0.003 0.000 0.756 184 E HN 1.342 nan 8.360 nan 0.000 0.491 185 S N -3.570 112.110 115.700 -0.034 0.000 2.685 185 S HA 0.740 5.210 4.470 0.001 0.000 0.282 185 S C 0.777 175.338 174.600 -0.065 0.000 1.159 185 S CA 0.035 58.209 58.200 -0.042 0.000 0.833 185 S CB 1.576 64.767 63.200 -0.015 0.000 1.151 185 S HN 1.798 nan 8.310 nan 0.000 0.485 186 G N 0.711 109.473 108.800 -0.063 0.000 2.660 186 G HA2 -0.027 3.934 3.960 0.001 0.000 0.215 186 G HA3 -0.027 3.934 3.960 0.001 0.000 0.215 186 G C -1.043 173.787 174.900 -0.116 0.000 1.345 186 G CA -0.085 44.975 45.100 -0.066 0.000 0.877 186 G HN 1.031 nan 8.290 nan 0.000 0.549 187 D N 1.346 121.688 120.400 -0.097 0.000 2.358 187 D HA 0.399 5.040 4.640 0.001 0.000 0.258 187 D C 1.558 177.756 176.300 -0.170 0.000 1.223 187 D CA 0.296 54.225 54.000 -0.119 0.000 0.886 187 D CB 0.158 40.921 40.800 -0.061 0.000 1.120 187 D HN 0.665 nan 8.370 nan 0.000 0.482 188 R N 2.015 122.327 120.500 -0.314 0.000 2.494 188 R HA 0.169 4.510 4.340 0.001 0.000 0.400 188 R C -0.457 175.673 176.300 -0.283 0.000 0.856 188 R CA -0.518 55.393 56.100 -0.315 0.000 1.112 188 R CB -0.179 29.910 30.300 -0.351 0.000 1.697 188 R HN 0.327 nan 8.270 nan 0.000 0.544 189 H N 0.844 119.890 119.070 -0.040 0.000 2.797 189 H HA 0.452 5.009 4.556 0.001 0.000 0.372 189 H C -2.705 172.598 175.328 -0.042 0.000 1.168 189 H CA -2.531 53.490 56.048 -0.045 0.000 1.163 189 H CB 2.218 31.946 29.762 -0.057 0.000 1.778 189 H HN -0.148 nan 8.280 nan 0.000 0.551 190 P HA -0.072 nan 4.420 nan 0.000 0.266 190 P C -0.764 176.541 177.300 0.009 0.000 1.186 190 P CA 0.198 63.312 63.100 0.022 0.000 0.767 190 P CB 0.538 32.234 31.700 -0.007 0.000 0.820 191 K N 2.279 122.673 120.400 -0.009 0.000 2.419 191 K HA 0.309 4.630 4.320 0.001 0.000 0.244 191 K C -1.229 175.348 176.600 -0.038 0.000 1.045 191 K CA -0.442 55.834 56.287 -0.019 0.000 1.004 191 K CB 0.321 32.812 32.500 -0.014 0.000 1.376 191 K HN 0.095 nan 8.250 nan 0.000 0.460 192 V N 5.266 125.150 119.914 -0.051 0.000 2.389 192 V HA 0.317 4.438 4.120 0.001 0.000 0.264 192 V C 0.622 176.660 176.094 -0.093 0.000 1.049 192 V CA -0.785 61.471 62.300 -0.074 0.000 0.932 192 V CB 0.452 32.229 31.823 -0.078 0.000 1.011 192 V HN 0.497 nan 8.190 nan 0.000 0.475 193 R N 2.632 123.066 120.500 -0.109 0.000 2.583 193 R HA 0.267 4.607 4.340 0.001 0.000 0.268 193 R C 0.505 176.679 176.300 -0.209 0.000 1.101 193 R CA -0.722 55.299 56.100 -0.131 0.000 1.180 193 R CB 0.471 30.703 30.300 -0.112 0.000 1.128 193 R HN 0.898 nan 8.270 nan 0.000 0.568 194 E N 0.045 120.116 120.200 -0.216 0.000 2.568 194 E HA -0.059 4.291 4.350 0.001 0.000 0.262 194 E C 0.534 176.725 176.600 -0.683 0.000 0.961 194 E CA 1.159 57.371 56.400 -0.313 0.000 0.945 194 E CB 0.067 29.659 29.700 -0.181 0.000 0.924 194 E HN 0.716 nan 8.360 nan 0.000 0.467 195 G N 2.482 110.855 108.800 -0.712 0.000 2.189 195 G HA2 -0.306 3.654 3.960 0.001 0.000 0.267 195 G HA3 -0.306 3.654 3.960 0.001 0.000 0.267 195 G C 0.462 174.981 174.900 -0.634 0.000 0.975 195 G CA 0.247 44.715 45.100 -1.053 0.000 0.644 195 G HN 0.520 nan 8.290 nan 0.000 0.537 199 G N 3.505 112.280 108.800 -0.042 0.000 2.606 199 G HA2 0.584 4.545 3.960 0.001 0.000 0.252 199 G HA3 0.584 4.545 3.960 0.001 0.000 0.252 199 G C 0.351 175.231 174.900 -0.034 0.000 1.206 199 G CA -0.060 45.022 45.100 -0.029 0.000 0.861 199 G HN 0.887 nan 8.290 nan 0.000 0.561 200 A N -0.624 122.184 122.820 -0.019 0.000 2.565 200 A HA 0.488 4.808 4.320 0.001 0.000 0.237 200 A C 1.756 179.322 177.584 -0.030 0.000 1.053 200 A CA 1.323 53.348 52.037 -0.021 0.000 0.755 200 A CB -0.463 18.534 19.000 -0.005 0.000 0.980 200 A HN 2.622 nan 8.150 nan 0.000 0.506 201 G N 0.767 109.544 108.800 -0.039 0.000 2.184 201 G HA2 0.090 4.051 3.960 0.001 0.000 0.264 201 G HA3 0.090 4.051 3.960 0.001 0.000 0.264 201 G C 0.695 175.569 174.900 -0.043 0.000 0.975 201 G CA 0.723 45.800 45.100 -0.039 0.000 0.642 201 G HN 2.293 nan 8.290 nan 0.000 0.536 202 A N -0.027 122.764 122.820 -0.049 0.000 2.483 202 A HA 0.555 4.875 4.320 0.001 0.000 0.238 202 A C 0.482 178.033 177.584 -0.055 0.000 1.070 202 A CA 0.490 52.498 52.037 -0.048 0.000 0.770 202 A CB 0.382 19.352 19.000 -0.050 0.000 1.008 202 A HN 0.245 nan 8.150 nan 0.000 0.497 203 K N 2.509 122.883 120.400 -0.044 0.000 2.394 203 K HA 0.466 4.787 4.320 0.001 0.000 0.260 203 K C -1.172 175.405 176.600 -0.038 0.000 0.967 203 K CA 0.034 56.295 56.287 -0.043 0.000 0.855 203 K CB 1.491 33.971 32.500 -0.032 0.000 1.101 203 K HN 0.606 nan 8.250 nan 0.000 0.433 204 I N 5.352 125.896 120.570 -0.044 0.000 2.359 204 I HA 0.303 4.474 4.170 0.001 0.000 0.284 204 I C -0.357 175.749 176.117 -0.020 0.000 1.018 204 I CA -0.713 60.566 61.300 -0.034 0.000 1.173 204 I CB 0.625 38.597 38.000 -0.046 0.000 1.326 204 I HN 0.265 nan 8.210 nan 0.000 0.462 205 L N 6.071 127.290 121.223 -0.007 0.000 2.329 205 L HA 0.923 5.264 4.340 0.001 0.000 0.279 205 L C 0.462 177.343 176.870 0.019 0.000 1.014 205 L CA -0.549 54.298 54.840 0.012 0.000 0.814 205 L CB 1.771 43.835 42.059 0.009 0.000 1.257 205 L HN 0.797 nan 8.230 nan 0.000 0.424 206 G N 2.082 110.906 108.800 0.040 0.000 2.541 206 G HA2 -0.199 3.762 3.960 0.001 0.000 0.686 206 G HA3 -0.199 3.762 3.960 0.001 0.000 0.686 206 G C -1.053 173.858 174.900 0.019 0.000 1.286 206 G CA -0.712 44.400 45.100 0.020 0.000 0.894 206 G HN 0.741 nan 8.290 nan 0.000 0.575 207 N N 0.387 119.083 118.700 -0.007 0.000 3.322 207 N HA 0.440 5.180 4.740 0.001 0.000 0.290 207 N C 0.437 175.942 175.510 -0.008 0.000 1.297 207 N CA -0.222 52.821 53.050 -0.011 0.000 1.167 207 N CB -0.695 37.770 38.487 -0.037 0.000 1.434 207 N HN 0.875 nan 8.380 nan 0.000 0.526 208 I N -2.281 118.288 120.570 -0.003 0.000 2.797 208 I HA 0.602 4.772 4.170 0.001 0.000 0.307 208 I C -0.083 176.028 176.117 -0.010 0.000 1.033 208 I CA -1.050 60.246 61.300 -0.006 0.000 1.071 208 I CB 1.616 39.612 38.000 -0.006 0.000 1.255 208 I HN -0.098 nan 8.210 nan 0.000 0.445 209 E N 2.966 123.159 120.200 -0.011 0.000 2.313 209 E HA 0.341 4.691 4.350 0.001 0.000 0.276 209 E C -0.960 175.626 176.600 -0.024 0.000 1.031 209 E CA -0.447 55.943 56.400 -0.017 0.000 0.857 209 E CB 2.396 32.089 29.700 -0.012 0.000 1.040 209 E HN 0.436 nan 8.360 nan 0.000 0.408 210 V N 2.936 122.827 119.914 -0.037 0.000 2.284 210 V HA 0.245 4.366 4.120 0.001 0.000 0.274 210 V C 0.709 176.763 176.094 -0.066 0.000 1.023 210 V CA -0.832 61.439 62.300 -0.049 0.000 0.808 210 V CB 1.210 32.997 31.823 -0.061 0.000 1.035 210 V HN 0.742 nan 8.190 nan 0.000 0.445 211 G N 4.310 113.079 108.800 -0.053 0.000 2.464 211 G HA2 0.074 4.035 3.960 0.001 0.000 0.231 211 G HA3 0.074 4.035 3.960 0.001 0.000 0.231 211 G C 0.330 175.149 174.900 -0.134 0.000 1.267 211 G CA -0.289 44.772 45.100 -0.065 0.000 0.863 211 G HN 0.913 nan 8.290 nan 0.000 0.559 212 K N 0.976 121.281 120.400 -0.159 0.000 2.524 212 K HA -0.046 4.274 4.320 0.001 0.000 0.279 212 K C -0.384 175.973 176.600 -0.406 0.000 0.993 212 K CA 0.068 56.189 56.287 -0.278 0.000 1.030 212 K CB 0.105 32.514 32.500 -0.152 0.000 0.891 212 K HN 0.645 nan 8.250 nan 0.000 0.488 213 Y N -1.394 118.686 120.300 -0.367 0.000 4.604 213 Y HA -0.332 4.219 4.550 0.001 0.000 0.230 213 Y C 0.616 176.364 175.900 -0.253 0.000 1.066 213 Y CA 0.677 58.553 58.100 -0.373 0.000 1.990 213 Y CB -2.102 35.971 38.460 -0.645 0.000 1.619 213 Y HN 0.836 nan 8.280 nan 0.000 0.649 214 A N 0.452 123.179 122.820 -0.155 0.000 2.366 214 A HA 0.724 5.044 4.320 0.001 0.000 0.249 214 A C 0.497 178.055 177.584 -0.043 0.000 1.084 214 A CA 0.250 52.249 52.037 -0.063 0.000 0.794 214 A CB 0.371 19.333 19.000 -0.063 0.000 1.034 214 A HN 0.593 nan 8.150 nan 0.000 0.491 215 K N 1.685 122.080 120.400 -0.008 0.000 2.323 215 K HA 0.618 4.939 4.320 0.001 0.000 0.259 215 K C -0.927 175.665 176.600 -0.013 0.000 0.947 215 K CA -0.596 55.686 56.287 -0.008 0.000 0.819 215 K CB 0.942 33.452 32.500 0.015 0.000 1.109 215 K HN 0.568 nan 8.250 nan 0.000 0.429 216 I N 2.804 123.359 120.570 -0.025 0.000 2.336 216 I HA 0.386 4.557 4.170 0.001 0.000 0.292 216 I C 1.117 177.222 176.117 -0.020 0.000 0.991 216 I CA -1.375 59.910 61.300 -0.025 0.000 1.227 216 I CB 0.852 38.830 38.000 -0.037 0.000 1.366 216 I HN 0.810 nan 8.210 nan 0.000 0.466 217 G N 4.359 113.151 108.800 -0.014 0.000 2.544 217 G HA2 0.388 4.349 3.960 0.001 0.000 0.242 217 G HA3 0.388 4.349 3.960 0.001 0.000 0.242 217 G C 0.329 175.219 174.900 -0.016 0.000 1.247 217 G CA -0.281 44.812 45.100 -0.011 0.000 0.840 217 G HN 0.864 nan 8.290 nan 0.000 0.578 218 A N 1.541 124.353 122.820 -0.014 0.000 2.586 218 A HA 0.245 4.565 4.320 0.001 0.000 0.231 218 A C 1.410 178.983 177.584 -0.018 0.000 1.055 218 A CA 0.748 52.774 52.037 -0.017 0.000 0.756 218 A CB -0.164 18.828 19.000 -0.013 0.000 0.988 218 A HN 1.173 nan 8.150 nan 0.000 0.509 219 N N -0.666 118.020 118.700 -0.022 0.000 2.809 219 N HA -0.173 4.568 4.740 0.001 0.000 0.244 219 N C 0.255 175.753 175.510 -0.020 0.000 1.018 219 N CA 1.508 54.545 53.050 -0.021 0.000 0.917 219 N CB -1.813 36.664 38.487 -0.017 0.000 1.130 219 N HN 0.711 nan 8.380 nan 0.000 0.591 220 S N -0.270 115.418 115.700 -0.020 0.000 2.573 220 S HA 0.297 4.768 4.470 0.001 0.000 0.277 220 S C 0.576 175.164 174.600 -0.021 0.000 1.346 220 S CA -0.355 57.834 58.200 -0.018 0.000 1.034 220 S CB 1.743 64.932 63.200 -0.018 0.000 0.879 220 S HN 0.092 nan 8.310 nan 0.000 0.528 221 V N 2.860 122.764 119.914 -0.017 0.000 2.378 221 V HA 0.303 4.423 4.120 0.001 0.000 0.288 221 V C -0.433 175.652 176.094 -0.015 0.000 1.016 221 V CA -0.657 61.633 62.300 -0.017 0.000 0.840 221 V CB 1.481 33.296 31.823 -0.013 0.000 0.994 221 V HN 0.676 nan 8.190 nan 0.000 0.431 222 V N 7.148 127.052 119.914 -0.017 0.000 2.318 222 V HA 0.357 4.477 4.120 0.001 0.000 0.271 222 V C 0.508 176.595 176.094 -0.012 0.000 1.030 222 V CA -0.053 62.238 62.300 -0.016 0.000 0.844 222 V CB 1.177 32.987 31.823 -0.021 0.000 1.015 222 V HN 0.776 nan 8.190 nan 0.000 0.460 223 L N 3.404 124.623 121.223 -0.008 0.000 2.817 223 L HA 0.406 4.747 4.340 0.001 0.000 0.248 223 L C 0.627 177.494 176.870 -0.005 0.000 1.133 223 L CA 0.267 55.103 54.840 -0.006 0.000 0.935 223 L CB 0.223 42.280 42.059 -0.004 0.000 1.266 223 L HN 0.565 nan 8.230 nan 0.000 0.535 224 N N -0.050 118.647 118.700 -0.005 0.000 2.265 224 N HA 0.399 5.139 4.740 0.001 0.000 0.300 224 N C -2.623 172.884 175.510 -0.005 0.000 1.148 224 N CA -1.375 51.673 53.050 -0.004 0.000 0.772 224 N CB 1.730 40.216 38.487 -0.002 0.000 1.434 224 N HN -0.310 nan 8.380 nan 0.000 0.481 225 P HA -0.053 nan 4.420 nan 0.000 0.264 225 P C -0.670 176.628 177.300 -0.003 0.000 1.173 225 P CA 0.212 63.310 63.100 -0.004 0.000 0.761 225 P CB 0.583 32.283 31.700 -0.001 0.000 0.794 226 V N 5.431 125.341 119.914 -0.007 0.000 2.495 226 V HA 0.380 4.501 4.120 0.001 0.000 0.298 226 V C -2.132 173.964 176.094 0.004 0.000 1.031 226 V CA -2.029 60.269 62.300 -0.003 0.000 0.871 226 V CB 1.666 33.481 31.823 -0.013 0.000 0.988 226 V HN 0.511 nan 8.190 nan 0.000 0.432 227 P HA 0.225 nan 4.420 nan 0.000 0.275 227 P C -0.330 177.000 177.300 0.049 0.000 1.228 227 P CA -0.478 62.645 63.100 0.039 0.000 0.786 227 P CB 0.386 32.116 31.700 0.050 0.000 0.927 228 E N 1.238 121.480 120.200 0.071 0.000 2.459 228 E HA -0.099 4.252 4.350 0.001 0.000 0.264 228 E C -0.249 176.464 176.600 0.189 0.000 1.055 228 E CA 0.001 56.436 56.400 0.059 0.000 0.957 228 E CB -0.353 29.438 29.700 0.152 0.000 0.952 228 E HN 0.411 nan 8.360 nan 0.000 0.448 229 Y N -2.002 118.351 120.300 0.089 0.000 4.396 229 Y HA -0.334 4.216 4.550 0.001 0.000 0.216 229 Y C 0.478 176.407 175.900 0.049 0.000 1.080 229 Y CA 0.591 58.741 58.100 0.084 0.000 1.811 229 Y CB -2.017 36.480 38.460 0.061 0.000 1.591 229 Y HN 0.587 nan 8.280 nan 0.000 0.626 230 A N -0.473 122.428 122.820 0.135 0.000 2.256 230 A HA 0.796 5.116 4.320 0.001 0.000 0.318 230 A C 0.377 177.994 177.584 0.055 0.000 1.103 230 A CA -0.053 52.038 52.037 0.089 0.000 0.860 230 A CB 0.812 19.851 19.000 0.064 0.000 1.182 230 A HN 0.141 nan 8.150 nan 0.000 0.501 231 T N 1.078 115.657 114.554 0.042 0.000 2.791 231 T HA 0.606 4.956 4.350 0.001 0.000 0.288 231 T C -0.150 174.559 174.700 0.016 0.000 0.999 231 T CA 0.168 62.284 62.100 0.027 0.000 0.952 231 T CB 1.057 69.942 68.868 0.029 0.000 0.938 231 T HN 1.052 nan 8.240 nan 0.000 0.444 232 A N 2.711 125.534 122.820 0.006 0.000 2.325 232 A HA 1.009 5.329 4.320 0.001 0.000 0.333 232 A C -0.266 177.317 177.584 -0.002 0.000 1.155 232 A CA -0.657 51.381 52.037 0.001 0.000 0.814 232 A CB 1.025 20.023 19.000 -0.004 0.000 1.206 232 A HN 1.116 nan 8.150 nan 0.000 0.482 233 A N 0.124 122.943 122.820 -0.002 0.000 2.610 233 A HA 0.949 5.269 4.320 0.001 0.000 0.291 233 A C 0.083 177.664 177.584 -0.005 0.000 1.086 233 A CA 0.180 52.214 52.037 -0.004 0.000 0.677 233 A CB 0.653 19.652 19.000 -0.002 0.000 1.278 233 A HN 2.909 nan 8.150 nan 0.000 0.414 234 G N -1.684 107.113 108.800 -0.006 0.000 2.663 234 G HA2 0.386 4.346 3.960 0.001 0.000 0.686 234 G HA3 0.386 4.346 3.960 0.001 0.000 0.686 234 G C -0.962 173.934 174.900 -0.008 0.000 1.288 234 G CA -0.282 44.814 45.100 -0.006 0.000 0.836 234 G HN 1.845 nan 8.290 nan 0.000 0.584 235 V N 3.374 123.284 119.914 -0.007 0.000 2.357 235 V HA 0.561 4.682 4.120 0.001 0.000 0.281 235 V C -1.068 175.022 176.094 -0.006 0.000 1.015 235 V CA -0.623 61.672 62.300 -0.007 0.000 0.827 235 V CB 1.078 32.896 31.823 -0.008 0.000 1.018 235 V HN 0.923 nan 8.190 nan 0.000 0.432 236 P HA 0.618 nan 4.420 nan 0.000 0.279 236 P C -0.379 176.918 177.300 -0.006 0.000 1.252 236 P CA -0.385 62.711 63.100 -0.006 0.000 0.811 236 P CB 1.605 33.302 31.700 -0.005 0.000 1.035 237 A N 2.644 125.460 122.820 -0.007 0.000 2.462 237 A HA 0.388 4.709 4.320 0.001 0.000 0.243 237 A C 0.410 177.992 177.584 -0.003 0.000 1.076 237 A CA -0.120 51.913 52.037 -0.006 0.000 0.773 237 A CB 0.022 19.017 19.000 -0.009 0.000 1.010 237 A HN 0.523 nan 8.150 nan 0.000 0.493 238 R N 1.274 121.773 120.500 -0.001 0.000 2.808 238 R HA 0.381 4.722 4.340 0.001 0.000 0.272 238 R C -0.988 175.314 176.300 0.004 0.000 0.995 238 R CA -1.040 55.061 56.100 0.001 0.000 0.917 238 R CB 1.166 31.467 30.300 0.002 0.000 1.217 238 R HN 0.606 nan 8.270 nan 0.000 0.471 239 I N 2.458 123.032 120.570 0.007 0.000 2.648 239 I HA -0.066 4.105 4.170 0.001 0.000 0.284 239 I C 1.509 177.633 176.117 0.011 0.000 1.153 239 I CA 0.423 61.730 61.300 0.011 0.000 1.426 239 I CB -0.426 37.583 38.000 0.016 0.000 1.381 239 I HN 0.618 nan 8.210 nan 0.000 0.571 240 V N 0.000 119.922 119.914 0.013 0.000 2.409 240 V HA 0.000 4.121 4.120 0.001 0.000 0.244 240 V CA 0.000 62.307 62.300 0.012 0.000 1.235 240 V CB 0.000 31.832 31.823 0.015 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556