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 2hj9_1_A DATA FIRST_RESID 27 DATA SEQUENCE GYWGYQEFLD EFPEQRNLTN ALSEAVRAQP VPLSKPTQRP IKISVVYPGQ DATA SEQUENCE QVSDYWVRNI ASFEKRLYKL NINYQLNQVF TRPNADIKQQ SLSLMEALKS DATA SEQUENCE KSDYLIFTLD TTRHRKFVEH VLDSTNTKLI LQNITTPVRE WDKHQPFLYV DATA SEQUENCE GFDHAEGSRE LATEFGKFFP KHTYYSVLYF SEGYISDVRG DTFIHQVNRD DATA SEQUENCE NNFELQSAYY TKATKQSGYD AAKASLAKHP DVDFIYACST DVALGAVDAL DATA SEQUENCE AELGREDIMI NGWGGGSAEL DAIQKGDLDI TVMRMNDDTG IAMAEAIKWD DATA SEQUENCE LEDKPVPTVY SGDFEIVTKA DSPERIEALK KRAFRYSDN 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 27 G C 0.000 174.574 174.900 -0.544 0.000 0.946 27 G CA 0.000 44.867 45.100 -0.389 0.000 0.502 28 Y N -0.199 120.017 120.300 -0.141 0.000 2.468 28 Y HA 0.620 5.172 4.550 0.004 0.000 0.342 28 Y C 0.103 175.985 175.900 -0.031 0.000 1.021 28 Y CA -1.026 57.028 58.100 -0.076 0.000 1.079 28 Y CB 1.785 40.258 38.460 0.022 0.000 1.226 28 Y HN 0.527 nan 8.280 nan 0.000 0.460 29 W N 2.221 123.625 121.300 0.174 0.000 2.238 29 W HA 0.332 4.994 4.660 0.004 0.000 0.321 29 W C 0.611 177.228 176.519 0.163 0.000 1.293 29 W CA -0.625 56.831 57.345 0.185 0.000 1.204 29 W CB 1.198 30.831 29.460 0.289 0.000 1.167 29 W HN 0.744 nan 8.180 nan 0.000 0.553 30 G N 2.242 111.282 108.800 0.400 0.000 2.614 30 G HA2 -0.117 3.845 3.960 0.004 0.000 0.239 30 G HA3 -0.117 3.845 3.960 0.004 0.000 0.239 30 G C 0.265 175.362 174.900 0.329 0.000 1.240 30 G CA -0.196 45.082 45.100 0.297 0.000 0.842 30 G HN 0.694 nan 8.290 nan 0.000 0.584 31 Y N 0.213 120.599 120.300 0.144 0.000 2.097 31 Y HA -0.217 4.336 4.550 0.004 0.000 0.282 31 Y C 2.907 178.897 175.900 0.149 0.000 1.152 31 Y CA 2.344 60.511 58.100 0.111 0.000 1.136 31 Y CB 0.154 38.644 38.460 0.049 0.000 0.975 31 Y HN 0.434 nan 8.280 nan 0.000 0.498 32 Q N 0.437 120.291 119.800 0.090 0.000 2.119 32 Q HA -0.218 4.125 4.340 0.004 0.000 0.201 32 Q C 2.176 178.183 176.000 0.012 0.000 0.972 32 Q CA 1.765 57.556 55.803 -0.020 0.000 0.847 32 Q CB -0.439 28.343 28.738 0.073 0.000 0.903 32 Q HN 0.717 nan 8.270 nan 0.000 0.433 33 E N -0.078 120.193 120.200 0.118 0.000 2.085 33 E HA -0.196 4.156 4.350 0.004 0.000 0.194 33 E C 1.734 178.408 176.600 0.125 0.000 0.994 33 E CA 0.900 57.399 56.400 0.165 0.000 0.801 33 E CB -0.173 29.701 29.700 0.289 0.000 0.743 33 E HN 0.275 nan 8.360 nan 0.000 0.453 34 F N 0.890 120.815 119.950 -0.042 0.000 2.163 34 F HA -0.049 4.480 4.527 0.004 0.000 0.297 34 F C 1.826 177.512 175.800 -0.190 0.000 1.094 34 F CA 1.129 58.960 58.000 -0.281 0.000 1.290 34 F CB -0.004 38.855 39.000 -0.234 0.000 1.017 34 F HN -0.002 nan 8.300 nan 0.000 0.483 35 L N -0.191 120.972 121.223 -0.101 0.000 2.093 35 L HA -0.172 4.171 4.340 0.004 0.000 0.208 35 L C 1.984 178.737 176.870 -0.195 0.000 1.085 35 L CA 1.128 55.861 54.840 -0.178 0.000 0.755 35 L CB -0.808 41.122 42.059 -0.215 0.000 0.904 35 L HN 0.058 nan 8.230 nan 0.000 0.435 36 D N -0.075 120.225 120.400 -0.168 0.000 2.144 36 D HA -0.203 4.440 4.640 0.004 0.000 0.200 36 D C 2.036 178.184 176.300 -0.254 0.000 0.978 36 D CA 1.058 54.965 54.000 -0.156 0.000 0.833 36 D CB 0.079 40.824 40.800 -0.091 0.000 0.961 36 D HN 0.293 nan 8.370 nan 0.000 0.470 37 E N -0.458 119.499 120.200 -0.406 0.000 2.106 37 E HA -0.094 4.258 4.350 0.004 0.000 0.192 37 E C -0.165 175.846 176.600 -0.983 0.000 0.984 37 E CA 0.692 56.656 56.400 -0.726 0.000 0.806 37 E CB 0.017 29.125 29.700 -0.987 0.000 0.750 37 E HN 0.154 nan 8.360 nan 0.000 0.458 38 F N -0.154 119.519 119.950 -0.462 0.000 2.443 38 F HA 0.351 4.880 4.527 0.004 0.000 0.369 38 F C -1.940 173.685 175.800 -0.292 0.000 1.090 38 F CA -2.438 55.316 58.000 -0.410 0.000 1.129 38 F CB 1.823 40.453 39.000 -0.617 0.000 1.367 38 F HN -0.063 nan 8.300 nan 0.000 0.465 39 P HA -0.161 nan 4.420 nan 0.000 0.220 39 P C 1.503 178.786 177.300 -0.028 0.000 1.148 39 P CA 1.212 64.275 63.100 -0.062 0.000 0.803 39 P CB 0.346 32.014 31.700 -0.054 0.000 0.782 40 E N -0.503 119.691 120.200 -0.009 0.000 2.110 40 E HA -0.220 4.132 4.350 0.004 0.000 0.193 40 E C 2.037 178.642 176.600 0.008 0.000 0.988 40 E CA 0.910 57.311 56.400 0.002 0.000 0.804 40 E CB -0.128 29.576 29.700 0.006 0.000 0.745 40 E HN 0.216 nan 8.360 nan 0.000 0.458 41 Q N -0.007 119.788 119.800 -0.009 0.000 2.119 41 Q HA -0.152 4.190 4.340 0.004 0.000 0.201 41 Q C 2.111 178.128 176.000 0.029 0.000 0.972 41 Q CA 0.959 56.770 55.803 0.013 0.000 0.847 41 Q CB -0.294 28.414 28.738 -0.050 0.000 0.903 41 Q HN 0.220 nan 8.270 nan 0.000 0.433 42 R N 0.731 121.221 120.500 -0.016 0.000 2.083 42 R HA -0.141 4.201 4.340 0.004 0.000 0.237 42 R C 1.775 178.092 176.300 0.030 0.000 1.137 42 R CA 1.492 57.584 56.100 -0.014 0.000 0.951 42 R CB 0.037 30.312 30.300 -0.041 0.000 0.851 42 R HN 0.204 nan 8.270 nan 0.000 0.434 43 N N 0.676 119.394 118.700 0.030 0.000 2.104 43 N HA -0.172 4.570 4.740 0.004 0.000 0.190 43 N C 1.837 177.403 175.510 0.094 0.000 1.024 43 N CA 1.288 54.367 53.050 0.049 0.000 0.853 43 N CB -0.312 38.192 38.487 0.028 0.000 1.008 43 N HN 0.249 nan 8.380 nan 0.000 0.424 44 L N 0.383 121.670 121.223 0.107 0.000 2.042 44 L HA -0.174 4.169 4.340 0.004 0.000 0.210 44 L C 2.160 179.175 176.870 0.242 0.000 1.076 44 L CA 1.228 56.179 54.840 0.185 0.000 0.749 44 L CB -0.758 41.400 42.059 0.165 0.000 0.893 44 L HN 0.191 nan 8.230 nan 0.000 0.432 45 T N -0.775 113.888 114.554 0.182 0.000 2.737 45 T HA -0.122 4.231 4.350 0.004 0.000 0.265 45 T C 1.724 176.551 174.700 0.213 0.000 1.038 45 T CA 1.201 63.425 62.100 0.208 0.000 1.144 45 T CB -0.221 68.741 68.868 0.157 0.000 0.866 45 T HN 0.267 nan 8.240 nan 0.000 0.434 46 N N 1.620 120.413 118.700 0.154 0.000 2.061 46 N HA -0.085 4.658 4.740 0.004 0.000 0.193 46 N C 2.123 177.737 175.510 0.173 0.000 1.030 46 N CA 1.551 54.683 53.050 0.137 0.000 0.856 46 N CB -0.719 37.823 38.487 0.092 0.000 1.023 46 N HN 0.423 nan 8.380 nan 0.000 0.424 47 A N 1.402 124.350 122.820 0.214 0.000 1.908 47 A HA -0.111 4.212 4.320 0.004 0.000 0.218 47 A C 2.353 180.175 177.584 0.396 0.000 1.181 47 A CA 0.999 53.218 52.037 0.303 0.000 0.627 47 A CB -0.779 18.414 19.000 0.322 0.000 0.818 47 A HN 0.307 nan 8.150 nan 0.000 0.445 48 L N -0.199 121.207 121.223 0.305 0.000 2.056 48 L HA -0.152 4.191 4.340 0.004 0.000 0.207 48 L C 2.682 179.532 176.870 -0.032 0.000 1.078 48 L CA 1.922 56.718 54.840 -0.074 0.000 0.749 48 L CB -0.411 41.522 42.059 -0.210 0.000 0.901 48 L HN 0.431 nan 8.230 nan 0.000 0.433 49 S N -0.211 115.601 115.700 0.187 0.000 2.370 49 S HA -0.181 4.292 4.470 0.004 0.000 0.226 49 S C 1.671 176.337 174.600 0.111 0.000 1.033 49 S CA 1.205 59.546 58.200 0.236 0.000 1.011 49 S CB -0.254 63.090 63.200 0.240 0.000 0.852 49 S HN 0.455 nan 8.310 nan 0.000 0.457 50 E N 1.877 122.146 120.200 0.115 0.000 2.031 50 E HA -0.090 4.262 4.350 0.004 0.000 0.193 50 E C 2.451 179.097 176.600 0.077 0.000 0.994 50 E CA 1.270 57.727 56.400 0.096 0.000 0.800 50 E CB -0.704 29.063 29.700 0.113 0.000 0.752 50 E HN 0.528 nan 8.360 nan 0.000 0.447 51 A N 1.099 123.973 122.820 0.091 0.000 1.978 51 A HA -0.135 4.187 4.320 0.004 0.000 0.220 51 A C 2.613 180.174 177.584 -0.039 0.000 1.170 51 A CA 1.447 53.519 52.037 0.058 0.000 0.636 51 A CB -0.580 18.478 19.000 0.097 0.000 0.810 51 A HN 0.138 nan 8.150 nan 0.000 0.448 52 V N -0.555 119.300 119.914 -0.099 0.000 2.453 52 V HA -0.195 3.928 4.120 0.004 0.000 0.247 52 V C 2.605 178.657 176.094 -0.069 0.000 1.048 52 V CA 2.109 64.327 62.300 -0.136 0.000 1.049 52 V CB -0.702 31.002 31.823 -0.198 0.000 0.672 52 V HN 0.526 nan 8.190 nan 0.000 0.457 53 R N -0.178 120.314 120.500 -0.014 0.000 2.073 53 R HA 0.098 4.440 4.340 0.004 0.000 0.229 53 R C 1.285 177.592 176.300 0.012 0.000 1.120 53 R CA 0.881 56.984 56.100 0.005 0.000 0.967 53 R CB -0.248 30.070 30.300 0.029 0.000 0.862 53 R HN 0.524 nan 8.270 nan 0.000 0.436 54 A N 1.040 123.875 122.820 0.025 0.000 2.327 54 A HA 0.095 4.418 4.320 0.004 0.000 0.255 54 A C -0.171 177.439 177.584 0.044 0.000 1.099 54 A CA -0.268 51.792 52.037 0.040 0.000 0.801 54 A CB 0.325 19.357 19.000 0.053 0.000 1.062 54 A HN 0.202 nan 8.150 nan 0.000 0.496 55 Q N 0.009 119.843 119.800 0.056 0.000 2.394 55 Q HA 0.246 4.589 4.340 0.004 0.000 0.248 55 Q C -2.181 173.863 176.000 0.073 0.000 0.992 55 Q CA -1.365 54.481 55.803 0.072 0.000 0.888 55 Q CB -0.143 28.635 28.738 0.066 0.000 1.257 55 Q HN 0.410 nan 8.270 nan 0.000 0.462 56 P HA 0.015 nan 4.420 nan 0.000 0.266 56 P C -0.956 176.380 177.300 0.059 0.000 1.215 56 P CA 0.092 63.239 63.100 0.077 0.000 0.763 56 P CB 0.351 32.106 31.700 0.092 0.000 0.806 57 V N 7.016 126.969 119.914 0.065 0.000 2.334 57 V HA 0.222 4.345 4.120 0.004 0.000 0.267 57 V C -1.841 174.286 176.094 0.056 0.000 1.040 57 V CA -1.831 60.506 62.300 0.062 0.000 0.866 57 V CB 0.625 32.497 31.823 0.082 0.000 1.019 57 V HN 0.505 nan 8.190 nan 0.000 0.468 58 P HA 0.024 nan 4.420 nan 0.000 0.270 58 P C -0.152 177.168 177.300 0.032 0.000 1.227 58 P CA -0.461 62.647 63.100 0.013 0.000 0.788 58 P CB 0.440 32.132 31.700 -0.014 0.000 0.926 59 L N 1.546 122.785 121.223 0.026 0.000 2.540 59 L HA 0.032 4.374 4.340 0.004 0.000 0.276 59 L C 1.096 177.988 176.870 0.035 0.000 1.212 59 L CA 1.004 55.870 54.840 0.045 0.000 0.893 59 L CB 0.024 42.105 42.059 0.037 0.000 1.138 59 L HN 0.439 nan 8.230 nan 0.000 0.491 60 S N 2.702 118.429 115.700 0.045 0.000 2.524 60 S HA 0.227 4.699 4.470 0.004 0.000 0.215 60 S C 0.398 175.013 174.600 0.025 0.000 0.986 60 S CA -0.131 58.087 58.200 0.029 0.000 0.911 60 S CB -0.104 63.112 63.200 0.026 0.000 0.805 60 S HN 0.685 nan 8.310 nan 0.000 0.501 61 K N 2.500 122.921 120.400 0.034 0.000 2.592 61 K HA 0.416 4.738 4.320 0.004 0.000 0.212 61 K C -3.094 173.526 176.600 0.033 0.000 1.013 61 K CA -1.848 54.457 56.287 0.031 0.000 1.034 61 K CB 1.443 33.964 32.500 0.036 0.000 1.292 61 K HN 0.137 nan 8.250 nan 0.000 0.521 62 P HA -0.102 nan 4.420 nan 0.000 0.267 62 P C -0.156 177.159 177.300 0.026 0.000 1.195 62 P CA 0.265 63.378 63.100 0.021 0.000 0.773 62 P CB 0.485 32.192 31.700 0.011 0.000 0.837 63 T N -1.530 113.041 114.554 0.029 0.000 2.918 63 T HA 0.227 4.579 4.350 0.004 0.000 0.286 63 T C 0.808 175.521 174.700 0.022 0.000 1.026 63 T CA -0.747 61.372 62.100 0.032 0.000 1.031 63 T CB 1.328 70.225 68.868 0.047 0.000 1.046 63 T HN 0.287 nan 8.240 nan 0.000 0.479 64 Q N 0.530 120.341 119.800 0.019 0.000 2.437 64 Q HA 0.005 4.347 4.340 0.004 0.000 0.210 64 Q C 0.484 176.490 176.000 0.011 0.000 0.972 64 Q CA 0.796 56.606 55.803 0.012 0.000 0.903 64 Q CB 0.091 28.835 28.738 0.009 0.000 0.967 64 Q HN 0.720 nan 8.270 nan 0.000 0.486 65 R N -1.774 118.736 120.500 0.017 0.000 2.712 65 R HA 0.479 4.821 4.340 0.004 0.000 0.272 65 R C -3.121 173.197 176.300 0.029 0.000 1.032 65 R CA -1.845 54.264 56.100 0.016 0.000 0.874 65 R CB 0.230 30.538 30.300 0.013 0.000 1.256 65 R HN -0.278 nan 8.270 nan 0.000 0.468 66 P HA 0.123 nan 4.420 nan 0.000 0.269 66 P C -0.275 177.074 177.300 0.082 0.000 1.209 66 P CA -0.367 62.763 63.100 0.049 0.000 0.776 66 P CB 0.360 32.072 31.700 0.020 0.000 0.876 67 I N -1.272 119.381 120.570 0.138 0.000 2.519 67 I HA 0.348 4.520 4.170 0.004 0.000 0.287 67 I C -0.165 176.064 176.117 0.187 0.000 1.047 67 I CA -0.464 60.939 61.300 0.171 0.000 1.381 67 I CB 0.567 38.718 38.000 0.252 0.000 1.417 67 I HN 0.088 nan 8.210 nan 0.000 0.540 68 K N 7.064 127.551 120.400 0.146 0.000 2.253 68 K HA 0.597 4.919 4.320 0.004 0.000 0.277 68 K C -0.965 175.739 176.600 0.174 0.000 1.053 68 K CA -0.254 56.111 56.287 0.130 0.000 0.892 68 K CB 1.338 33.874 32.500 0.060 0.000 1.102 68 K HN 0.558 nan 8.250 nan 0.000 0.469 69 I N 1.716 122.406 120.570 0.201 0.000 2.378 69 I HA 0.211 4.384 4.170 0.004 0.000 0.291 69 I C -0.330 175.869 176.117 0.136 0.000 0.992 69 I CA -0.592 60.833 61.300 0.208 0.000 1.154 69 I CB 2.007 40.144 38.000 0.230 0.000 1.315 69 I HN 0.432 nan 8.210 nan 0.000 0.448 70 S N 4.899 120.656 115.700 0.096 0.000 2.473 70 S HA 0.584 5.057 4.470 0.004 0.000 0.307 70 S C -0.431 174.177 174.600 0.013 0.000 1.094 70 S CA -0.587 57.639 58.200 0.043 0.000 1.070 70 S CB 2.060 65.264 63.200 0.007 0.000 1.019 70 S HN 0.296 nan 8.310 nan 0.000 0.480 71 V N 4.088 123.990 119.914 -0.019 0.000 2.409 71 V HA 0.500 4.623 4.120 0.004 0.000 0.291 71 V C -0.710 175.358 176.094 -0.042 0.000 1.020 71 V CA -0.545 61.678 62.300 -0.127 0.000 0.848 71 V CB 1.750 33.443 31.823 -0.217 0.000 0.990 71 V HN 0.686 nan 8.190 nan 0.000 0.430 72 V N 6.239 126.165 119.914 0.020 0.000 2.380 72 V HA 0.503 4.625 4.120 0.004 0.000 0.286 72 V C -0.905 175.417 176.094 0.380 0.000 1.015 72 V CA -0.592 61.812 62.300 0.173 0.000 0.834 72 V CB 0.974 32.842 31.823 0.076 0.000 1.009 72 V HN 0.748 nan 8.190 nan 0.000 0.428 73 Y N 4.940 125.286 120.300 0.077 0.000 2.499 73 Y HA 0.441 4.993 4.550 0.004 0.000 0.347 73 Y C -1.961 173.587 175.900 -0.588 0.000 0.987 73 Y CA -2.629 55.276 58.100 -0.324 0.000 1.044 73 Y CB 3.966 42.189 38.460 -0.395 0.000 1.245 73 Y HN 0.380 nan 8.280 nan 0.000 0.461 74 P HA 0.064 nan 4.420 nan 0.000 0.220 74 P C 0.578 177.336 177.300 -0.904 0.000 1.778 74 P CA 0.339 63.023 63.100 -0.694 0.000 0.912 74 P CB -0.284 31.060 31.700 -0.593 0.000 1.861 75 G N 0.378 108.594 108.800 -0.972 0.000 2.572 75 G HA2 -0.145 3.817 3.960 0.004 0.000 0.216 75 G HA3 -0.145 3.817 3.960 0.004 0.000 0.216 75 G C 0.862 175.685 174.900 -0.128 0.000 1.133 75 G CA -0.020 44.567 45.100 -0.854 0.000 0.791 75 G HN 0.352 nan 8.290 nan 0.000 0.538 76 Q N 1.125 120.925 119.800 0.000 0.000 2.780 76 Q HA 0.183 4.526 4.340 0.004 0.000 0.234 76 Q C -0.186 175.863 176.000 0.081 0.000 1.355 76 Q CA 0.420 56.296 55.803 0.120 0.000 0.919 76 Q CB -0.081 28.727 28.738 0.116 0.000 1.645 76 Q HN 0.522 nan 8.270 nan 0.000 0.568 77 Q N -0.484 119.388 119.800 0.120 0.000 2.553 77 Q HA 0.241 4.583 4.340 0.004 0.000 0.293 77 Q C 0.612 176.698 176.000 0.143 0.000 1.038 77 Q CA -0.665 55.218 55.803 0.133 0.000 0.777 77 Q CB 1.552 30.404 28.738 0.189 0.000 1.487 77 Q HN 0.195 nan 8.270 nan 0.000 0.426 78 V N 0.065 120.057 119.914 0.129 0.000 2.548 78 V HA -0.103 4.020 4.120 0.004 0.000 0.249 78 V C 0.974 177.150 176.094 0.137 0.000 1.055 78 V CA 1.223 63.593 62.300 0.116 0.000 1.065 78 V CB 0.079 31.957 31.823 0.093 0.000 0.681 78 V HN 0.711 nan 8.190 nan 0.000 0.462 79 S N 1.571 117.375 115.700 0.175 0.000 2.546 79 S HA -0.052 4.421 4.470 0.004 0.000 0.290 79 S C 0.962 175.699 174.600 0.229 0.000 1.262 79 S CA -0.084 58.238 58.200 0.203 0.000 1.083 79 S CB 0.218 63.569 63.200 0.252 0.000 0.859 79 S HN 0.718 nan 8.310 nan 0.000 0.495 80 D N 4.166 124.666 120.400 0.167 0.000 2.328 80 D HA -0.068 4.574 4.640 0.004 0.000 0.226 80 D C 1.058 177.433 176.300 0.126 0.000 1.066 80 D CA 0.045 54.128 54.000 0.138 0.000 0.861 80 D CB -0.451 40.361 40.800 0.021 0.000 0.912 80 D HN 0.707 nan 8.370 nan 0.000 0.521 81 Y N 0.673 120.977 120.300 0.006 0.000 2.081 81 Y HA -0.251 4.302 4.550 0.004 0.000 0.280 81 Y C 1.238 177.022 175.900 -0.192 0.000 1.163 81 Y CA 1.908 59.898 58.100 -0.183 0.000 1.135 81 Y CB -0.303 37.893 38.460 -0.440 0.000 0.970 81 Y HN -0.017 nan 8.280 nan 0.000 0.498 82 W N -1.284 120.024 121.300 0.013 0.000 2.453 82 W HA -0.030 4.632 4.660 0.004 0.000 0.289 82 W C 2.416 179.059 176.519 0.206 0.000 1.215 82 W CA 1.179 58.472 57.345 -0.086 0.000 1.297 82 W CB -1.050 28.213 29.460 -0.328 0.000 1.113 82 W HN -0.199 nan 8.180 nan 0.000 0.551 83 V N 1.217 121.413 119.914 0.470 0.000 2.287 83 V HA -0.304 3.818 4.120 0.004 0.000 0.248 83 V C 2.297 178.538 176.094 0.244 0.000 1.053 83 V CA 1.992 64.567 62.300 0.458 0.000 1.027 83 V CB -0.714 31.300 31.823 0.318 0.000 0.646 83 V HN 0.178 nan 8.190 nan 0.000 0.447 84 R N -0.011 120.542 120.500 0.088 0.000 2.153 84 R HA -0.068 4.274 4.340 0.004 0.000 0.218 84 R C 2.265 178.575 176.300 0.016 0.000 1.072 84 R CA 1.020 57.128 56.100 0.013 0.000 0.990 84 R CB -0.469 29.783 30.300 -0.081 0.000 0.889 84 R HN 0.599 nan 8.270 nan 0.000 0.452 85 N N 1.454 120.111 118.700 -0.071 0.000 2.142 85 N HA -0.135 4.608 4.740 0.004 0.000 0.186 85 N C 1.689 177.308 175.510 0.183 0.000 1.023 85 N CA 1.154 54.159 53.050 -0.075 0.000 0.852 85 N CB 0.122 38.426 38.487 -0.305 0.000 0.998 85 N HN 0.188 nan 8.380 nan 0.000 0.424 86 I N 1.077 121.837 120.570 0.315 0.000 2.286 86 I HA -0.141 4.032 4.170 0.004 0.000 0.245 86 I C 2.582 178.873 176.117 0.290 0.000 1.104 86 I CA 0.698 62.221 61.300 0.372 0.000 1.397 86 I CB -0.333 37.910 38.000 0.404 0.000 1.072 86 I HN 0.114 nan 8.210 nan 0.000 0.417 87 A N 1.122 124.069 122.820 0.212 0.000 1.892 87 A HA -0.271 4.051 4.320 0.004 0.000 0.218 87 A C 2.510 180.208 177.584 0.190 0.000 1.188 87 A CA 2.658 54.790 52.037 0.158 0.000 0.631 87 A CB -0.958 18.111 19.000 0.115 0.000 0.822 87 A HN 0.531 nan 8.150 nan 0.000 0.447 88 S N -1.192 114.641 115.700 0.223 0.000 2.383 88 S HA -0.135 4.338 4.470 0.004 0.000 0.227 88 S C 1.813 176.595 174.600 0.305 0.000 1.026 88 S CA 1.284 59.660 58.200 0.294 0.000 0.981 88 S CB -0.755 62.562 63.200 0.194 0.000 0.818 88 S HN 0.560 nan 8.310 nan 0.000 0.472 89 F N 2.946 122.946 119.950 0.084 0.000 2.069 89 F HA -0.062 4.467 4.527 0.004 0.000 0.298 89 F C 2.250 178.058 175.800 0.013 0.000 1.113 89 F CA 1.878 59.891 58.000 0.022 0.000 1.214 89 F CB -0.808 38.194 39.000 0.002 0.000 0.978 89 F HN 0.206 nan 8.300 nan 0.000 0.474 90 E N 0.245 120.372 120.200 -0.123 0.000 2.058 90 E HA -0.248 4.104 4.350 0.004 0.000 0.194 90 E C 2.272 178.861 176.600 -0.018 0.000 0.997 90 E CA 1.640 57.924 56.400 -0.193 0.000 0.801 90 E CB -0.220 29.499 29.700 0.031 0.000 0.746 90 E HN 0.409 nan 8.360 nan 0.000 0.450 91 K N 0.392 120.838 120.400 0.076 0.000 2.020 91 K HA -0.227 4.096 4.320 0.004 0.000 0.212 91 K C 2.307 178.982 176.600 0.125 0.000 1.050 91 K CA 1.392 57.722 56.287 0.072 0.000 0.929 91 K CB -0.170 32.321 32.500 -0.016 0.000 0.714 91 K HN -0.102 nan 8.250 nan 0.000 0.443 92 R N 1.412 122.059 120.500 0.245 0.000 2.081 92 R HA -0.040 4.302 4.340 0.004 0.000 0.235 92 R C 2.143 178.465 176.300 0.037 0.000 1.131 92 R CA 1.118 57.367 56.100 0.249 0.000 0.960 92 R CB -0.536 29.895 30.300 0.219 0.000 0.856 92 R HN 0.151 nan 8.270 nan 0.000 0.436 93 L N -0.775 120.374 121.223 -0.124 0.000 2.042 93 L HA -0.223 4.119 4.340 0.004 0.000 0.210 93 L C 2.125 179.010 176.870 0.025 0.000 1.076 93 L CA 1.646 56.378 54.840 -0.180 0.000 0.749 93 L CB -0.653 41.080 42.059 -0.544 0.000 0.893 93 L HN 0.250 nan 8.230 nan 0.000 0.432 94 Y N 1.262 121.569 120.300 0.012 0.000 2.070 94 Y HA -0.307 4.245 4.550 0.004 0.000 0.280 94 Y C 2.541 178.444 175.900 0.005 0.000 1.148 94 Y CA 1.763 59.883 58.100 0.034 0.000 1.125 94 Y CB -0.178 38.289 38.460 0.012 0.000 0.975 94 Y HN -0.024 nan 8.280 nan 0.000 0.492 95 K N -0.588 119.803 120.400 -0.016 0.000 2.360 95 K HA -0.136 4.187 4.320 0.004 0.000 0.201 95 K C 1.261 177.811 176.600 -0.082 0.000 1.046 95 K CA 0.871 57.119 56.287 -0.064 0.000 0.940 95 K CB -0.177 32.344 32.500 0.035 0.000 0.748 95 K HN 0.224 nan 8.250 nan 0.000 0.465 96 L N 0.881 122.062 121.223 -0.069 0.000 2.592 96 L HA 0.060 4.402 4.340 0.004 0.000 0.227 96 L C -0.383 176.439 176.870 -0.079 0.000 1.127 96 L CA 0.540 55.352 54.840 -0.048 0.000 0.884 96 L CB -0.805 41.240 42.059 -0.023 0.000 1.065 96 L HN 0.183 nan 8.230 nan 0.000 0.457 97 N N 0.268 118.866 118.700 -0.170 0.000 2.725 97 N HA -0.243 4.499 4.740 0.004 0.000 0.251 97 N C -0.263 175.204 175.510 -0.071 0.000 1.031 97 N CA 0.759 53.702 53.050 -0.178 0.000 0.720 97 N CB -1.661 36.739 38.487 -0.145 0.000 0.930 97 N HN 0.296 nan 8.380 nan 0.000 0.543 98 I N 0.400 120.957 120.570 -0.021 0.000 2.315 98 I HA 0.106 4.279 4.170 0.004 0.000 0.291 98 I C 0.947 177.150 176.117 0.142 0.000 1.006 98 I CA -0.431 60.903 61.300 0.057 0.000 1.265 98 I CB 1.063 39.087 38.000 0.040 0.000 1.387 98 I HN 0.137 nan 8.210 nan 0.000 0.475 99 N N 7.808 126.564 118.700 0.094 0.000 2.406 99 N HA 0.219 4.961 4.740 0.004 0.000 0.251 99 N C -1.403 174.182 175.510 0.124 0.000 1.069 99 N CA -0.312 52.769 53.050 0.053 0.000 0.947 99 N CB 0.575 39.071 38.487 0.016 0.000 1.111 99 N HN 0.530 nan 8.380 nan 0.000 0.497 100 Y N 0.923 121.225 120.300 0.004 0.000 2.615 100 Y HA 0.446 4.999 4.550 0.004 0.000 0.341 100 Y C -1.549 174.361 175.900 0.017 0.000 1.089 100 Y CA -1.144 56.965 58.100 0.015 0.000 1.049 100 Y CB 1.056 39.514 38.460 -0.003 0.000 1.296 100 Y HN 0.310 nan 8.280 nan 0.000 0.470 101 Q N 2.125 122.037 119.800 0.187 0.000 2.353 101 Q HA 0.595 4.937 4.340 0.004 0.000 0.268 101 Q C -1.976 174.204 176.000 0.301 0.000 1.045 101 Q CA -1.023 54.856 55.803 0.126 0.000 0.811 101 Q CB 3.060 31.830 28.738 0.052 0.000 1.305 101 Q HN 0.712 nan 8.270 nan 0.000 0.447 102 L N 2.748 124.144 121.223 0.289 0.000 2.343 102 L HA 0.480 4.822 4.340 0.004 0.000 0.278 102 L C -1.362 175.585 176.870 0.129 0.000 0.996 102 L CA -0.339 54.654 54.840 0.255 0.000 0.831 102 L CB 1.392 43.654 42.059 0.340 0.000 1.232 102 L HN 0.540 nan 8.230 nan 0.000 0.413 103 N N 4.419 123.172 118.700 0.089 0.000 2.434 103 N HA 0.264 5.007 4.740 0.004 0.000 0.272 103 N C -1.353 174.176 175.510 0.031 0.000 1.040 103 N CA -0.069 53.007 53.050 0.043 0.000 0.956 103 N CB 1.203 39.705 38.487 0.026 0.000 1.108 103 N HN 0.784 nan 8.380 nan 0.000 0.481 104 Q N 3.235 123.038 119.800 0.006 0.000 2.310 104 Q HA 0.443 4.785 4.340 0.004 0.000 0.270 104 Q C -1.729 174.265 176.000 -0.011 0.000 1.025 104 Q CA -0.712 55.081 55.803 -0.016 0.000 0.772 104 Q CB 1.366 30.050 28.738 -0.089 0.000 1.253 104 Q HN 0.318 nan 8.270 nan 0.000 0.450 105 V N 4.800 124.770 119.914 0.093 0.000 2.531 105 V HA 0.524 4.647 4.120 0.004 0.000 0.301 105 V C -1.037 175.324 176.094 0.445 0.000 1.034 105 V CA -0.620 61.774 62.300 0.157 0.000 0.865 105 V CB 1.489 33.368 31.823 0.093 0.000 0.995 105 V HN 0.642 nan 8.190 nan 0.000 0.424 106 F N 2.894 122.879 119.950 0.058 0.000 2.482 106 F HA 0.759 5.288 4.527 0.004 0.000 0.331 106 F C 0.627 176.451 175.800 0.041 0.000 1.115 106 F CA -0.909 57.132 58.000 0.069 0.000 0.955 106 F CB 2.223 41.276 39.000 0.090 0.000 1.136 106 F HN 0.620 nan 8.300 nan 0.000 0.452 107 T N 0.557 115.187 114.554 0.126 0.000 2.910 107 T HA 0.693 5.045 4.350 0.004 0.000 0.287 107 T C -0.151 174.553 174.700 0.007 0.000 1.050 107 T CA -1.147 60.996 62.100 0.072 0.000 1.011 107 T CB 1.711 70.620 68.868 0.067 0.000 1.195 107 T HN 0.485 nan 8.240 nan 0.000 0.540 108 R N 1.151 121.663 120.500 0.021 0.000 2.490 108 R HA 0.434 4.776 4.340 0.004 0.000 0.278 108 R C -2.531 173.762 176.300 -0.011 0.000 1.069 108 R CA -1.835 54.266 56.100 0.003 0.000 1.080 108 R CB 0.250 30.561 30.300 0.019 0.000 1.030 108 R HN 0.456 nan 8.270 nan 0.000 0.491 109 P HA -0.084 nan 4.420 nan 0.000 0.265 109 P C -0.682 176.602 177.300 -0.028 0.000 1.193 109 P CA 0.311 63.404 63.100 -0.012 0.000 0.765 109 P CB 0.371 32.061 31.700 -0.016 0.000 0.823 110 N N -1.082 117.619 118.700 0.001 0.000 2.713 110 N HA -0.216 4.526 4.740 0.004 0.000 0.251 110 N C 0.043 175.556 175.510 0.006 0.000 1.117 110 N CA 1.584 54.627 53.050 -0.011 0.000 0.770 110 N CB -1.501 36.946 38.487 -0.067 0.000 1.137 110 N HN 0.588 nan 8.380 nan 0.000 0.566 111 A N -0.693 122.143 122.820 0.026 0.000 2.504 111 A HA 0.633 4.955 4.320 0.004 0.000 0.285 111 A C -0.245 177.370 177.584 0.051 0.000 1.261 111 A CA 0.140 52.195 52.037 0.031 0.000 0.741 111 A CB 0.917 19.929 19.000 0.020 0.000 1.327 111 A HN 0.120 nan 8.150 nan 0.000 0.441 112 D N -0.327 120.102 120.400 0.047 0.000 2.811 112 D HA -0.172 4.470 4.640 0.004 0.000 0.231 112 D C 1.077 177.419 176.300 0.070 0.000 1.157 112 D CA 0.917 54.950 54.000 0.054 0.000 0.716 112 D CB -1.119 39.716 40.800 0.058 0.000 1.077 112 D HN 0.432 nan 8.370 nan 0.000 0.428 113 I N 0.396 121.011 120.570 0.075 0.000 2.151 113 I HA -0.279 3.893 4.170 0.004 0.000 0.243 113 I C 2.630 178.802 176.117 0.091 0.000 1.080 113 I CA 1.639 63.001 61.300 0.104 0.000 1.339 113 I CB -0.679 37.376 38.000 0.091 0.000 1.039 113 I HN 0.217 nan 8.210 nan 0.000 0.409 114 K N 0.772 121.206 120.400 0.058 0.000 2.026 114 K HA -0.238 4.084 4.320 0.004 0.000 0.208 114 K C 2.219 178.828 176.600 0.015 0.000 1.048 114 K CA 1.511 57.818 56.287 0.034 0.000 0.929 114 K CB -0.149 32.366 32.500 0.024 0.000 0.713 114 K HN 0.286 nan 8.250 nan 0.000 0.439 115 Q N 0.677 120.490 119.800 0.023 0.000 2.077 115 Q HA -0.286 4.056 4.340 0.004 0.000 0.206 115 Q C 2.279 178.280 176.000 0.002 0.000 0.989 115 Q CA 2.053 57.864 55.803 0.014 0.000 0.853 115 Q CB -0.058 28.700 28.738 0.032 0.000 0.907 115 Q HN 0.457 nan 8.270 nan 0.000 0.418 116 Q N -0.485 119.334 119.800 0.032 0.000 2.030 116 Q HA -0.177 4.165 4.340 0.004 0.000 0.204 116 Q C 2.104 178.038 176.000 -0.110 0.000 0.986 116 Q CA 2.001 57.819 55.803 0.026 0.000 0.843 116 Q CB -0.052 28.777 28.738 0.152 0.000 0.904 116 Q HN 0.312 nan 8.270 nan 0.000 0.420 117 S N 0.551 116.188 115.700 -0.106 0.000 2.368 117 S HA -0.138 4.334 4.470 0.004 0.000 0.225 117 S C 1.804 176.254 174.600 -0.251 0.000 1.030 117 S CA 0.917 58.946 58.200 -0.285 0.000 0.999 117 S CB -0.226 62.907 63.200 -0.112 0.000 0.844 117 S HN 0.261 nan 8.310 nan 0.000 0.459 118 L N 1.749 122.891 121.223 -0.136 0.000 2.017 118 L HA -0.011 4.332 4.340 0.004 0.000 0.208 118 L C 2.496 179.292 176.870 -0.124 0.000 1.073 118 L CA 1.530 56.304 54.840 -0.111 0.000 0.745 118 L CB -1.508 40.514 42.059 -0.061 0.000 0.894 118 L HN 0.204 nan 8.230 nan 0.000 0.432 119 S N -0.485 115.146 115.700 -0.115 0.000 2.370 119 S HA -0.164 4.309 4.470 0.004 0.000 0.226 119 S C 2.016 176.514 174.600 -0.171 0.000 1.033 119 S CA 1.200 59.335 58.200 -0.108 0.000 1.011 119 S CB -0.356 62.803 63.200 -0.067 0.000 0.852 119 S HN 0.339 nan 8.310 nan 0.000 0.457 120 L N 0.918 121.973 121.223 -0.280 0.000 2.046 120 L HA -0.088 4.254 4.340 0.004 0.000 0.208 120 L C 2.719 179.421 176.870 -0.280 0.000 1.077 120 L CA 1.030 55.646 54.840 -0.373 0.000 0.747 120 L CB -0.473 41.201 42.059 -0.642 0.000 0.896 120 L HN 0.346 nan 8.230 nan 0.000 0.432 121 M N -0.184 119.261 119.600 -0.257 0.000 2.086 121 M HA -0.190 4.292 4.480 0.004 0.000 0.261 121 M C 2.186 178.409 176.300 -0.129 0.000 1.067 121 M CA 1.867 57.056 55.300 -0.185 0.000 1.116 121 M CB -0.541 31.960 32.600 -0.165 0.000 1.348 121 M HN 0.196 nan 8.290 nan 0.000 0.407 122 E N 0.429 120.561 120.200 -0.113 0.000 2.110 122 E HA -0.116 4.236 4.350 0.004 0.000 0.193 122 E C 2.000 178.556 176.600 -0.074 0.000 0.988 122 E CA 1.478 57.830 56.400 -0.080 0.000 0.804 122 E CB -0.472 29.189 29.700 -0.065 0.000 0.745 122 E HN 0.634 nan 8.360 nan 0.000 0.458 123 A N 0.802 123.568 122.820 -0.091 0.000 1.930 123 A HA -0.110 4.212 4.320 0.004 0.000 0.217 123 A C 2.346 179.885 177.584 -0.076 0.000 1.175 123 A CA 0.995 52.986 52.037 -0.077 0.000 0.627 123 A CB -0.519 18.426 19.000 -0.092 0.000 0.815 123 A HN 0.174 nan 8.150 nan 0.000 0.443 124 L N -1.014 120.152 121.223 -0.094 0.000 2.131 124 L HA -0.069 4.273 4.340 0.004 0.000 0.206 124 L C 2.528 179.359 176.870 -0.066 0.000 1.087 124 L CA 1.456 56.247 54.840 -0.082 0.000 0.767 124 L CB -0.381 41.624 42.059 -0.091 0.000 0.917 124 L HN 0.367 nan 8.230 nan 0.000 0.441 125 K N 0.565 120.926 120.400 -0.065 0.000 2.009 125 K HA -0.199 4.124 4.320 0.004 0.000 0.210 125 K C 2.102 178.676 176.600 -0.043 0.000 1.049 125 K CA 1.898 58.154 56.287 -0.052 0.000 0.929 125 K CB -0.095 32.374 32.500 -0.051 0.000 0.714 125 K HN 0.342 nan 8.250 nan 0.000 0.440 126 S N 0.711 116.386 115.700 -0.042 0.000 2.660 126 S HA 0.013 4.486 4.470 0.004 0.000 0.223 126 S C -0.225 174.355 174.600 -0.034 0.000 0.963 126 S CA 0.299 58.480 58.200 -0.033 0.000 0.932 126 S CB -0.491 62.693 63.200 -0.026 0.000 0.775 126 S HN 0.321 nan 8.310 nan 0.000 0.531 127 K N 1.261 121.635 120.400 -0.044 0.000 3.278 127 K HA -0.133 4.189 4.320 0.004 0.000 0.270 127 K C -0.381 176.186 176.600 -0.056 0.000 0.955 127 K CA 0.520 56.775 56.287 -0.053 0.000 0.723 127 K CB -2.648 29.822 32.500 -0.050 0.000 1.382 127 K HN 0.392 nan 8.250 nan 0.000 0.461 128 S N 1.398 117.069 115.700 -0.049 0.000 2.561 128 S HA -0.087 4.386 4.470 0.004 0.000 0.294 128 S C 1.345 175.882 174.600 -0.105 0.000 1.294 128 S CA -0.274 57.903 58.200 -0.040 0.000 1.055 128 S CB 0.463 63.654 63.200 -0.016 0.000 0.819 128 S HN 0.243 nan 8.310 nan 0.000 0.503 129 D N 0.778 121.104 120.400 -0.124 0.000 2.117 129 D HA -0.031 4.612 4.640 0.004 0.000 0.198 129 D C -0.201 175.668 176.300 -0.718 0.000 0.982 129 D CA 1.533 55.304 54.000 -0.381 0.000 0.828 129 D CB 0.105 40.733 40.800 -0.287 0.000 0.967 129 D HN 0.579 nan 8.370 nan 0.000 0.464 130 Y N -0.177 120.097 120.300 -0.044 0.000 2.391 130 Y HA 0.438 4.990 4.550 0.004 0.000 0.341 130 Y C -0.131 175.763 175.900 -0.010 0.000 0.965 130 Y CA -0.710 57.365 58.100 -0.041 0.000 1.067 130 Y CB 2.251 40.701 38.460 -0.018 0.000 1.199 130 Y HN -0.229 nan 8.280 nan 0.000 0.450 131 L N 5.414 126.706 121.223 0.114 0.000 2.305 131 L HA 0.615 4.957 4.340 0.004 0.000 0.284 131 L C -1.242 175.707 176.870 0.133 0.000 1.013 131 L CA -0.664 54.223 54.840 0.078 0.000 0.819 131 L CB 0.847 42.918 42.059 0.020 0.000 1.227 131 L HN 0.692 nan 8.230 nan 0.000 0.417 132 I N 5.792 126.424 120.570 0.103 0.000 2.330 132 I HA 0.347 4.519 4.170 0.004 0.000 0.289 132 I C -0.599 175.682 176.117 0.273 0.000 1.001 132 I CA -0.182 61.194 61.300 0.125 0.000 1.193 132 I CB 1.467 39.430 38.000 -0.062 0.000 1.345 132 I HN 0.567 nan 8.210 nan 0.000 0.461 133 F N 4.102 124.165 119.950 0.188 0.000 3.231 133 F HA 0.648 5.177 4.527 0.004 0.000 0.338 133 F C -0.230 175.737 175.800 0.278 0.000 1.331 133 F CA -0.359 57.767 58.000 0.209 0.000 1.035 133 F CB 2.197 41.267 39.000 0.117 0.000 1.578 133 F HN 0.331 nan 8.300 nan 0.000 0.500 134 T N 0.949 115.064 114.554 -0.731 0.000 2.762 134 T HA 0.480 4.832 4.350 0.004 0.000 0.301 134 T C -2.346 172.003 174.700 -0.584 0.000 1.299 134 T CA -0.661 61.162 62.100 -0.461 0.000 1.005 134 T CB 1.607 70.322 68.868 -0.255 0.000 1.377 134 T HN 0.603 nan 8.240 nan 0.000 0.504 135 L N 2.801 123.918 121.223 -0.178 0.000 2.568 135 L HA 0.467 4.810 4.340 0.004 0.000 0.262 135 L C -0.789 176.141 176.870 0.100 0.000 0.980 135 L CA -0.320 54.534 54.840 0.023 0.000 0.882 135 L CB 1.563 43.682 42.059 0.101 0.000 1.198 135 L HN 0.844 nan 8.230 nan 0.000 0.425 136 D N 1.096 121.730 120.400 0.390 0.000 2.929 136 D HA 0.088 4.731 4.640 0.004 0.000 0.291 136 D C 0.680 177.098 176.300 0.196 0.000 1.086 136 D CA 1.043 55.231 54.000 0.313 0.000 0.971 136 D CB 0.819 41.838 40.800 0.365 0.000 1.275 136 D HN 0.500 nan 8.370 nan 0.000 0.469 137 T N -2.853 111.709 114.554 0.015 0.000 2.948 137 T HA 0.392 4.745 4.350 0.004 0.000 0.285 137 T C 1.154 175.788 174.700 -0.110 0.000 1.019 137 T CA -0.229 61.777 62.100 -0.157 0.000 1.013 137 T CB 1.202 69.857 68.868 -0.355 0.000 1.117 137 T HN -0.126 nan 8.240 nan 0.000 0.533 138 T N 0.282 114.780 114.554 -0.094 0.000 2.759 138 T HA -0.118 4.235 4.350 0.004 0.000 0.269 138 T C 1.977 176.597 174.700 -0.132 0.000 1.042 138 T CA 1.477 63.538 62.100 -0.066 0.000 1.140 138 T CB -0.369 68.462 68.868 -0.063 0.000 0.864 138 T HN 0.657 nan 8.240 nan 0.000 0.455 139 R N 0.278 120.629 120.500 -0.247 0.000 2.094 139 R HA -0.179 4.163 4.340 0.004 0.000 0.239 139 R C 2.194 178.255 176.300 -0.398 0.000 1.137 139 R CA 2.109 57.972 56.100 -0.394 0.000 0.943 139 R CB -0.429 29.659 30.300 -0.353 0.000 0.850 139 R HN 0.634 nan 8.270 nan 0.000 0.433 140 H N -0.860 118.198 119.070 -0.019 0.000 2.319 140 H HA -0.113 4.445 4.556 0.004 0.000 0.299 140 H C 2.416 177.909 175.328 0.275 0.000 1.092 140 H CA 1.408 57.617 56.048 0.267 0.000 1.302 140 H CB -0.152 29.680 29.762 0.118 0.000 1.373 140 H HN 0.212 nan 8.280 nan 0.000 0.497 141 R N 1.346 122.019 120.500 0.289 0.000 2.103 141 R HA -0.160 4.182 4.340 0.004 0.000 0.242 141 R C 1.848 178.331 176.300 0.305 0.000 1.142 141 R CA 1.410 57.718 56.100 0.347 0.000 0.960 141 R CB 0.079 30.528 30.300 0.249 0.000 0.858 141 R HN 0.236 nan 8.270 nan 0.000 0.439 142 K N -0.010 120.466 120.400 0.126 0.000 2.026 142 K HA -0.146 4.177 4.320 0.004 0.000 0.208 142 K C 2.106 178.897 176.600 0.319 0.000 1.048 142 K CA 1.551 57.924 56.287 0.143 0.000 0.929 142 K CB -0.509 31.970 32.500 -0.036 0.000 0.713 142 K HN 0.288 nan 8.250 nan 0.000 0.439 143 F N 0.969 121.072 119.950 0.255 0.000 2.095 143 F HA -0.250 4.280 4.527 0.004 0.000 0.298 143 F C 2.523 178.433 175.800 0.183 0.000 1.104 143 F CA 0.539 58.654 58.000 0.191 0.000 1.232 143 F CB -0.521 38.579 39.000 0.167 0.000 0.987 143 F HN -0.222 nan 8.300 nan 0.000 0.475 144 V N 0.103 120.276 119.914 0.433 0.000 2.343 144 V HA -0.260 3.862 4.120 0.004 0.000 0.247 144 V C 2.017 178.086 176.094 -0.041 0.000 1.051 144 V CA 1.862 64.292 62.300 0.217 0.000 1.036 144 V CB -0.593 31.399 31.823 0.282 0.000 0.654 144 V HN 0.337 nan 8.190 nan 0.000 0.451 145 E N -0.846 119.353 120.200 -0.001 0.000 2.118 145 E HA -0.220 4.132 4.350 0.004 0.000 0.195 145 E C 2.095 178.565 176.600 -0.217 0.000 0.992 145 E CA 1.243 57.528 56.400 -0.192 0.000 0.804 145 E CB -0.191 29.486 29.700 -0.038 0.000 0.741 145 E HN 0.708 nan 8.360 nan 0.000 0.458 146 H N -0.660 118.405 119.070 -0.008 0.000 2.524 146 H HA -0.004 4.554 4.556 0.004 0.000 0.282 146 H C 1.742 177.049 175.328 -0.034 0.000 1.016 146 H CA 0.691 56.737 56.048 -0.003 0.000 1.270 146 H CB 0.561 30.356 29.762 0.055 0.000 1.394 146 H HN 0.044 nan 8.280 nan 0.000 0.568 147 V N 0.774 120.706 119.914 0.031 0.000 3.590 147 V HA -0.056 4.066 4.120 0.004 0.000 0.265 147 V C 2.383 178.429 176.094 -0.080 0.000 1.239 147 V CA 0.269 62.558 62.300 -0.018 0.000 1.117 147 V CB 0.014 31.834 31.823 -0.004 0.000 0.818 147 V HN 0.259 nan 8.190 nan 0.000 0.451 148 L N 0.130 121.257 121.223 -0.159 0.000 2.042 148 L HA -0.172 4.171 4.340 0.004 0.000 0.210 148 L C 2.016 178.833 176.870 -0.088 0.000 1.076 148 L CA 1.826 56.551 54.840 -0.190 0.000 0.749 148 L CB -0.295 41.548 42.059 -0.360 0.000 0.893 148 L HN 0.375 nan 8.230 nan 0.000 0.432 149 D N -0.182 120.173 120.400 -0.075 0.000 2.370 149 D HA -0.022 4.621 4.640 0.004 0.000 0.230 149 D C 0.541 176.827 176.300 -0.023 0.000 1.143 149 D CA -0.020 53.965 54.000 -0.024 0.000 0.834 149 D CB 0.316 41.100 40.800 -0.027 0.000 0.944 149 D HN 0.029 nan 8.370 nan 0.000 0.504 150 S N -0.807 114.872 115.700 -0.035 0.000 2.560 150 S HA 0.003 4.475 4.470 0.004 0.000 0.284 150 S C 1.327 175.903 174.600 -0.040 0.000 1.327 150 S CA 0.107 58.284 58.200 -0.038 0.000 1.055 150 S CB 1.316 64.486 63.200 -0.050 0.000 0.868 150 S HN 0.108 nan 8.310 nan 0.000 0.506 151 T N 4.200 118.730 114.554 -0.040 0.000 3.067 151 T HA 0.134 4.487 4.350 0.004 0.000 0.257 151 T C 1.128 175.791 174.700 -0.062 0.000 1.105 151 T CA 0.783 62.859 62.100 -0.041 0.000 1.104 151 T CB -0.230 68.620 68.868 -0.030 0.000 0.925 151 T HN 0.726 nan 8.240 nan 0.000 0.498 152 N N -0.741 117.913 118.700 -0.076 0.000 2.360 152 N HA 0.110 4.852 4.740 0.004 0.000 0.211 152 N C -0.387 175.034 175.510 -0.148 0.000 1.147 152 N CA 0.163 53.153 53.050 -0.100 0.000 0.866 152 N CB 1.232 39.672 38.487 -0.079 0.000 1.206 152 N HN 0.032 nan 8.380 nan 0.000 0.478 153 T N 1.044 115.516 114.554 -0.137 0.000 2.770 153 T HA 0.348 4.701 4.350 0.004 0.000 0.283 153 T C -0.448 174.150 174.700 -0.171 0.000 0.988 153 T CA -0.536 61.464 62.100 -0.166 0.000 0.957 153 T CB 1.862 70.665 68.868 -0.108 0.000 0.930 153 T HN -0.069 nan 8.240 nan 0.000 0.443 154 K N 2.324 122.554 120.400 -0.283 0.000 2.154 154 K HA 0.514 4.836 4.320 0.004 0.000 0.264 154 K C -0.644 175.945 176.600 -0.019 0.000 1.008 154 K CA -0.673 55.495 56.287 -0.197 0.000 0.937 154 K CB 1.107 33.336 32.500 -0.450 0.000 1.002 154 K HN 0.390 nan 8.250 nan 0.000 0.469 155 L N 4.277 125.564 121.223 0.106 0.000 2.333 155 L HA 0.466 4.808 4.340 0.004 0.000 0.280 155 L C -1.050 175.955 176.870 0.225 0.000 1.004 155 L CA -0.734 54.192 54.840 0.144 0.000 0.820 155 L CB 1.072 43.176 42.059 0.076 0.000 1.247 155 L HN 0.557 nan 8.230 nan 0.000 0.416 156 I N 5.586 126.290 120.570 0.224 0.000 2.389 156 I HA 0.310 4.482 4.170 0.004 0.000 0.288 156 I C -0.562 175.652 176.117 0.162 0.000 0.999 156 I CA -0.448 60.966 61.300 0.190 0.000 1.129 156 I CB 1.751 39.863 38.000 0.187 0.000 1.288 156 I HN 0.385 nan 8.210 nan 0.000 0.444 157 L N 6.294 127.568 121.223 0.084 0.000 2.264 157 L HA 0.385 4.728 4.340 0.004 0.000 0.287 157 L C 0.012 176.971 176.870 0.148 0.000 1.039 157 L CA -0.529 54.378 54.840 0.112 0.000 0.829 157 L CB 0.916 43.004 42.059 0.047 0.000 1.211 157 L HN 0.557 nan 8.230 nan 0.000 0.427 158 Q N 2.795 122.722 119.800 0.212 0.000 2.354 158 Q HA 0.107 4.449 4.340 0.004 0.000 0.244 158 Q C 0.590 176.673 176.000 0.138 0.000 0.969 158 Q CA 0.349 56.265 55.803 0.188 0.000 0.885 158 Q CB 0.666 29.570 28.738 0.275 0.000 1.241 158 Q HN 0.485 nan 8.270 nan 0.000 0.461 159 N N 0.776 119.502 118.700 0.043 0.000 2.776 159 N HA -0.205 4.538 4.740 0.004 0.000 0.250 159 N C -1.517 174.099 175.510 0.177 0.000 1.112 159 N CA 1.160 54.213 53.050 0.006 0.000 0.733 159 N CB -1.196 37.267 38.487 -0.040 0.000 1.097 159 N HN 0.611 nan 8.380 nan 0.000 0.558 160 I N -0.822 119.825 120.570 0.128 0.000 2.692 160 I HA 0.456 4.628 4.170 0.004 0.000 0.293 160 I C 0.187 176.377 176.117 0.120 0.000 1.200 160 I CA -0.055 61.337 61.300 0.152 0.000 1.036 160 I CB 1.733 39.750 38.000 0.028 0.000 1.258 160 I HN 0.171 nan 8.210 nan 0.000 0.421 161 T N 0.339 114.927 114.554 0.055 0.000 3.337 161 T HA 0.186 4.538 4.350 0.004 0.000 0.299 161 T C 0.070 174.767 174.700 -0.004 0.000 0.998 161 T CA 0.243 62.346 62.100 0.006 0.000 0.948 161 T CB -0.455 68.320 68.868 -0.154 0.000 1.170 161 T HN 0.651 nan 8.240 nan 0.000 0.508 162 T N 0.274 114.770 114.554 -0.096 0.000 3.060 162 T HA 0.553 4.905 4.350 0.004 0.000 0.367 162 T C -3.245 171.298 174.700 -0.263 0.000 1.229 162 T CA -2.190 59.874 62.100 -0.061 0.000 1.104 162 T CB 0.970 69.901 68.868 0.105 0.000 1.083 162 T HN -0.123 nan 8.240 nan 0.000 0.524 163 P HA 0.071 nan 4.420 nan 0.000 0.265 163 P C 0.018 177.303 177.300 -0.025 0.000 1.187 163 P CA -0.308 62.338 63.100 -0.756 0.000 0.766 163 P CB 0.448 31.655 31.700 -0.821 0.000 0.820 164 V N 5.616 125.499 119.914 -0.051 0.000 2.479 164 V HA 0.039 4.161 4.120 0.004 0.000 0.281 164 V C 1.947 178.000 176.094 -0.068 0.000 1.031 164 V CA 0.305 62.393 62.300 -0.354 0.000 1.038 164 V CB 0.218 31.308 31.823 -1.223 0.000 0.981 164 V HN 0.560 nan 8.190 nan 0.000 0.478 165 R N 2.835 123.209 120.500 -0.211 0.000 2.080 165 R HA -0.188 4.154 4.340 0.004 0.000 0.236 165 R C 1.960 178.254 176.300 -0.010 0.000 1.137 165 R CA 1.848 57.801 56.100 -0.245 0.000 0.943 165 R CB -0.108 29.839 30.300 -0.588 0.000 0.846 165 R HN 0.754 nan 8.270 nan 0.000 0.431 166 E N -0.499 119.634 120.200 -0.112 0.000 2.233 166 E HA -0.209 4.143 4.350 0.004 0.000 0.199 166 E C 1.158 177.956 176.600 0.330 0.000 1.004 166 E CA 1.077 57.505 56.400 0.046 0.000 0.819 166 E CB -0.139 29.545 29.700 -0.026 0.000 0.738 166 E HN 0.450 nan 8.360 nan 0.000 0.478 167 W N 1.261 122.658 121.300 0.161 0.000 3.290 167 W HA 0.211 4.873 4.660 0.004 0.000 0.287 167 W C 0.062 176.768 176.519 0.312 0.000 1.288 167 W CA -1.033 56.444 57.345 0.219 0.000 1.725 167 W CB -0.953 28.640 29.460 0.221 0.000 1.103 167 W HN -0.028 nan 8.180 nan 0.000 0.670 168 D N 1.248 121.972 120.400 0.539 0.000 2.583 168 D HA -0.121 4.521 4.640 0.004 0.000 0.232 168 D C 1.013 177.516 176.300 0.339 0.000 1.128 168 D CA 1.393 55.670 54.000 0.461 0.000 0.859 168 D CB 0.574 41.689 40.800 0.524 0.000 1.169 168 D HN 0.072 nan 8.370 nan 0.000 0.481 169 K N 1.158 121.663 120.400 0.176 0.000 3.587 169 K HA -0.218 4.105 4.320 0.004 0.000 0.294 169 K C -0.024 176.438 176.600 -0.230 0.000 1.279 169 K CA 1.355 57.625 56.287 -0.029 0.000 1.004 169 K CB -1.191 31.266 32.500 -0.072 0.000 1.276 169 K HN 0.665 nan 8.250 nan 0.000 0.459 170 H N 0.034 119.191 119.070 0.145 0.000 2.637 170 H HA 0.120 4.678 4.556 0.004 0.000 0.245 170 H C -0.224 175.170 175.328 0.110 0.000 1.190 170 H CA -0.530 55.572 56.048 0.090 0.000 0.934 170 H CB 0.569 30.355 29.762 0.039 0.000 1.950 170 H HN 0.097 nan 8.280 nan 0.000 0.614 171 Q N 2.000 121.961 119.800 0.268 0.000 2.364 171 Q HA 0.170 4.512 4.340 0.004 0.000 0.267 171 Q C -2.007 174.099 176.000 0.177 0.000 0.999 171 Q CA -1.530 54.464 55.803 0.317 0.000 0.886 171 Q CB 0.778 29.722 28.738 0.343 0.000 1.243 171 Q HN 0.251 nan 8.270 nan 0.000 0.415 172 P HA -0.070 nan 4.420 nan 0.000 0.269 172 P C 0.554 177.911 177.300 0.096 0.000 1.217 172 P CA -0.167 62.939 63.100 0.010 0.000 0.783 172 P CB 0.323 31.910 31.700 -0.189 0.000 0.898 173 F N 1.492 121.448 119.950 0.011 0.000 2.087 173 F HA -0.080 4.449 4.527 0.004 0.000 0.299 173 F C 0.631 176.476 175.800 0.075 0.000 1.100 173 F CA 1.666 59.708 58.000 0.070 0.000 1.226 173 F CB -0.177 38.893 39.000 0.117 0.000 0.983 173 F HN 0.189 nan 8.300 nan 0.000 0.479 174 L N -0.796 120.390 121.223 -0.062 0.000 2.565 174 L HA 0.335 4.677 4.340 0.004 0.000 0.261 174 L C -2.114 174.719 176.870 -0.061 0.000 0.932 174 L CA -0.731 54.037 54.840 -0.119 0.000 0.878 174 L CB 1.181 43.103 42.059 -0.227 0.000 1.333 174 L HN -0.053 nan 8.230 nan 0.000 0.409 175 Y N 4.286 124.604 120.300 0.030 0.000 2.335 175 Y HA 0.708 5.260 4.550 0.004 0.000 0.339 175 Y C -0.105 175.815 175.900 0.034 0.000 0.987 175 Y CA -0.587 57.541 58.100 0.047 0.000 1.140 175 Y CB 1.896 40.372 38.460 0.027 0.000 1.173 175 Y HN 0.427 nan 8.280 nan 0.000 0.486 176 V N 3.338 123.352 119.914 0.167 0.000 2.760 176 V HA 1.003 5.125 4.120 0.004 0.000 0.309 176 V C -0.438 175.667 176.094 0.019 0.000 1.077 176 V CA 0.168 62.526 62.300 0.097 0.000 0.910 176 V CB 1.458 33.317 31.823 0.060 0.000 1.008 176 V HN 0.938 nan 8.190 nan 0.000 0.424 177 G N 4.741 113.472 108.800 -0.115 0.000 2.356 177 G HA2 0.406 4.368 3.960 0.004 0.000 0.281 177 G HA3 0.406 4.368 3.960 0.004 0.000 0.281 177 G C -1.950 172.642 174.900 -0.513 0.000 1.246 177 G CA -0.564 44.416 45.100 -0.199 0.000 0.889 177 G HN 0.619 nan 8.290 nan 0.000 0.486 178 F N 1.315 121.088 119.950 -0.295 0.000 2.403 178 F HA 0.410 4.940 4.527 0.005 0.000 0.355 178 F C 0.132 175.818 175.800 -0.190 0.000 1.119 178 F CA -0.517 57.265 58.000 -0.364 0.000 1.007 178 F CB 1.903 40.600 39.000 -0.505 0.000 1.194 178 F HN 0.408 nan 8.300 nan 0.000 0.443 179 D N 3.128 123.494 120.400 -0.057 0.000 2.570 179 D HA -0.110 4.533 4.640 0.004 0.000 0.243 179 D C 1.441 177.872 176.300 0.217 0.000 1.171 179 D CA 0.726 54.704 54.000 -0.037 0.000 0.879 179 D CB 0.456 41.198 40.800 -0.098 0.000 1.143 179 D HN 0.447 nan 8.370 nan 0.000 0.511 180 H N 3.354 122.552 119.070 0.213 0.000 2.387 180 H HA -0.144 4.415 4.556 0.004 0.000 0.299 180 H C 1.883 177.335 175.328 0.206 0.000 1.090 180 H CA 1.430 57.574 56.048 0.160 0.000 1.332 180 H CB -0.278 29.356 29.762 -0.213 0.000 1.386 180 H HN 0.563 nan 8.280 nan 0.000 0.516 181 A N 1.192 124.139 122.820 0.211 0.000 1.873 181 A HA -0.194 4.129 4.320 0.004 0.000 0.215 181 A C 2.429 180.097 177.584 0.140 0.000 1.186 181 A CA 1.780 53.910 52.037 0.156 0.000 0.616 181 A CB -0.350 18.714 19.000 0.107 0.000 0.823 181 A HN 0.359 nan 8.150 nan 0.000 0.442 182 E N 0.257 120.531 120.200 0.123 0.000 2.070 182 E HA -0.121 4.231 4.350 0.004 0.000 0.197 182 E C 1.965 178.478 176.600 -0.144 0.000 1.004 182 E CA 1.985 58.419 56.400 0.056 0.000 0.805 182 E CB -0.980 28.809 29.700 0.148 0.000 0.744 182 E HN 0.390 nan 8.360 nan 0.000 0.451 183 G N -0.786 107.774 108.800 -0.400 0.000 2.432 183 G HA2 -0.223 3.739 3.960 0.004 0.000 0.219 183 G HA3 -0.223 3.739 3.960 0.004 0.000 0.219 183 G C 1.806 176.514 174.900 -0.320 0.000 1.135 183 G CA 0.975 45.471 45.100 -1.007 0.000 0.767 183 G HN 0.329 nan 8.290 nan 0.000 0.550 184 S N 0.030 115.851 115.700 0.201 0.000 2.371 184 S HA 0.006 4.478 4.470 0.004 0.000 0.224 184 S C 2.362 177.089 174.600 0.210 0.000 1.029 184 S CA 0.460 58.887 58.200 0.377 0.000 0.978 184 S CB -0.131 63.338 63.200 0.448 0.000 0.833 184 S HN 0.360 nan 8.310 nan 0.000 0.466 185 R N 1.210 121.765 120.500 0.091 0.000 2.103 185 R HA -0.122 4.221 4.340 0.004 0.000 0.242 185 R C 2.219 178.519 176.300 -0.001 0.000 1.142 185 R CA 1.508 57.622 56.100 0.024 0.000 0.960 185 R CB -0.291 30.018 30.300 0.015 0.000 0.858 185 R HN 0.529 nan 8.270 nan 0.000 0.439 186 E N 0.438 120.610 120.200 -0.047 0.000 2.106 186 E HA -0.135 4.218 4.350 0.004 0.000 0.192 186 E C 2.069 178.677 176.600 0.013 0.000 0.984 186 E CA 0.831 57.192 56.400 -0.064 0.000 0.806 186 E CB -0.015 29.585 29.700 -0.166 0.000 0.750 186 E HN 0.286 nan 8.360 nan 0.000 0.458 187 L N 0.482 121.757 121.223 0.086 0.000 2.093 187 L HA -0.133 4.210 4.340 0.004 0.000 0.208 187 L C 2.541 179.743 176.870 0.553 0.000 1.085 187 L CA 0.869 55.910 54.840 0.336 0.000 0.755 187 L CB -0.374 41.945 42.059 0.434 0.000 0.904 187 L HN 0.140 nan 8.230 nan 0.000 0.435 188 A N -0.302 122.701 122.820 0.305 0.000 1.873 188 A HA -0.188 4.134 4.320 0.004 0.000 0.215 188 A C 2.360 179.916 177.584 -0.047 0.000 1.186 188 A CA 2.226 54.194 52.037 -0.115 0.000 0.616 188 A CB -0.945 17.790 19.000 -0.441 0.000 0.823 188 A HN 0.360 nan 8.150 nan 0.000 0.442 189 T N -0.069 114.473 114.554 -0.021 0.000 2.665 189 T HA -0.178 4.174 4.350 0.004 0.000 0.268 189 T C 1.870 176.589 174.700 0.032 0.000 1.035 189 T CA 1.942 64.027 62.100 -0.026 0.000 1.151 189 T CB -0.286 68.562 68.868 -0.034 0.000 0.862 189 T HN 0.508 nan 8.240 nan 0.000 0.438 190 E N 0.328 120.585 120.200 0.096 0.000 2.072 190 E HA 0.026 4.379 4.350 0.004 0.000 0.191 190 E C 1.795 178.547 176.600 0.253 0.000 0.985 190 E CA 0.886 57.345 56.400 0.099 0.000 0.801 190 E CB -0.478 29.276 29.700 0.091 0.000 0.750 190 E HN 0.552 nan 8.360 nan 0.000 0.452 191 F N -0.125 119.980 119.950 0.260 0.000 2.234 191 F HA -0.006 4.523 4.527 0.004 0.000 0.299 191 F C 2.284 178.341 175.800 0.429 0.000 1.087 191 F CA 1.150 59.339 58.000 0.315 0.000 1.340 191 F CB -0.633 38.401 39.000 0.057 0.000 1.031 191 F HN 0.136 nan 8.300 nan 0.000 0.500 192 G N -0.219 108.787 108.800 0.344 0.000 2.462 192 G HA2 -0.235 3.728 3.960 0.004 0.000 0.220 192 G HA3 -0.235 3.728 3.960 0.004 0.000 0.220 192 G C 1.688 176.687 174.900 0.164 0.000 1.121 192 G CA 0.844 46.022 45.100 0.129 0.000 0.758 192 G HN 0.303 nan 8.290 nan 0.000 0.559 193 K N -0.918 119.544 120.400 0.102 0.000 2.202 193 K HA 0.245 4.567 4.320 0.004 0.000 0.201 193 K C 2.048 178.597 176.600 -0.084 0.000 1.051 193 K CA 0.016 56.278 56.287 -0.042 0.000 0.977 193 K CB -0.109 32.283 32.500 -0.180 0.000 0.792 193 K HN 0.274 nan 8.250 nan 0.000 0.469 194 F N 0.534 120.396 119.950 -0.148 0.000 2.134 194 F HA -0.073 4.455 4.527 0.000 0.000 0.299 194 F C 0.764 176.292 175.800 -0.453 0.000 1.097 194 F CA 1.084 58.831 58.000 -0.423 0.000 1.264 194 F CB 0.072 38.601 39.000 -0.786 0.000 1.001 194 F HN -0.145 nan 8.300 nan 0.000 0.479 195 F N -0.319 119.820 119.950 0.315 0.000 2.538 195 F HA 0.405 4.934 4.527 0.004 0.000 0.325 195 F C -2.023 173.954 175.800 0.297 0.000 1.066 195 F CA -2.700 55.451 58.000 0.252 0.000 0.946 195 F CB 0.914 39.997 39.000 0.139 0.000 1.199 195 F HN -0.381 nan 8.300 nan 0.000 0.473 196 P HA 0.164 nan 4.420 nan 0.000 0.276 196 P C -1.157 176.408 177.300 0.441 0.000 1.252 196 P CA -0.683 62.620 63.100 0.338 0.000 0.802 196 P CB 0.801 32.641 31.700 0.233 0.000 1.035 197 K N 0.624 121.213 120.400 0.314 0.000 2.518 197 K HA -0.084 4.239 4.320 0.004 0.000 0.276 197 K C 0.541 177.309 176.600 0.280 0.000 0.974 197 K CA 0.521 56.933 56.287 0.209 0.000 0.986 197 K CB -0.328 32.173 32.500 0.003 0.000 0.901 197 K HN 0.656 nan 8.250 nan 0.000 0.497 198 H N -1.693 117.601 119.070 0.372 0.000 3.237 198 H HA -0.145 4.412 4.556 0.003 0.000 0.231 198 H C -0.374 175.126 175.328 0.285 0.000 1.148 198 H CA 0.872 57.102 56.048 0.304 0.000 1.155 198 H CB -2.148 27.726 29.762 0.188 0.000 1.210 198 H HN 0.602 nan 8.280 nan 0.000 0.317 199 T N 1.914 116.635 114.554 0.279 0.000 2.946 199 T HA 0.066 4.418 4.350 0.004 0.000 0.311 199 T C 0.500 175.267 174.700 0.112 0.000 1.063 199 T CA 0.210 62.287 62.100 -0.039 0.000 1.139 199 T CB 0.466 69.004 68.868 -0.550 0.000 0.994 199 T HN 0.078 nan 8.240 nan 0.000 0.547 200 Y N 3.445 123.636 120.300 -0.182 0.000 2.327 200 Y HA 0.451 5.004 4.550 0.006 0.000 0.336 200 Y C 0.189 175.872 175.900 -0.362 0.000 1.035 200 Y CA -1.778 56.208 58.100 -0.191 0.000 1.165 200 Y CB 0.255 38.630 38.460 -0.142 0.000 1.181 200 Y HN 0.639 nan 8.280 nan 0.000 0.494 201 Y N -1.137 118.851 120.300 -0.520 0.000 2.615 201 Y HA 0.826 5.378 4.550 0.003 0.000 0.341 201 Y C -0.905 174.696 175.900 -0.498 0.000 1.089 201 Y CA -1.133 56.473 58.100 -0.822 0.000 1.049 201 Y CB 1.292 38.678 38.460 -1.790 0.000 1.296 201 Y HN 0.319 nan 8.280 nan 0.000 0.470 202 S N 0.737 116.188 115.700 -0.415 0.000 2.648 202 S HA 0.782 5.255 4.470 0.004 0.000 0.305 202 S C -1.338 173.166 174.600 -0.160 0.000 1.094 202 S CA -0.776 57.213 58.200 -0.352 0.000 0.983 202 S CB 1.946 65.019 63.200 -0.210 0.000 1.101 202 S HN 0.550 nan 8.310 nan 0.000 0.514 203 V N 2.555 122.352 119.914 -0.196 0.000 2.487 203 V HA 0.459 4.581 4.120 0.004 0.000 0.298 203 V C -0.976 174.974 176.094 -0.240 0.000 1.028 203 V CA -0.540 61.652 62.300 -0.181 0.000 0.860 203 V CB 1.437 33.067 31.823 -0.321 0.000 0.991 203 V HN 0.667 nan 8.190 nan 0.000 0.427 204 L N 5.790 126.906 121.223 -0.177 0.000 2.277 204 L HA 0.519 4.862 4.340 0.004 0.000 0.284 204 L C -0.518 176.301 176.870 -0.084 0.000 1.028 204 L CA -0.355 54.426 54.840 -0.097 0.000 0.835 204 L CB 0.721 42.748 42.059 -0.053 0.000 1.215 204 L HN 0.552 nan 8.230 nan 0.000 0.425 205 Y N 1.649 121.928 120.300 -0.035 0.000 2.240 205 Y HA 0.135 4.688 4.550 0.005 0.000 0.341 205 Y C 0.615 176.598 175.900 0.138 0.000 1.326 205 Y CA -0.150 57.952 58.100 0.004 0.000 1.569 205 Y CB 0.796 39.173 38.460 -0.138 0.000 1.426 205 Y HN 0.370 nan 8.280 nan 0.000 0.587 206 F N 0.228 120.308 119.950 0.216 0.000 2.139 206 F HA 0.222 4.751 4.527 0.004 0.000 0.273 206 F C 0.557 176.484 175.800 0.210 0.000 1.058 206 F CA -0.717 57.354 58.000 0.118 0.000 1.149 206 F CB 0.045 39.054 39.000 0.016 0.000 1.739 206 F HN 0.471 nan 8.300 nan 0.000 0.536 207 S N 0.119 115.699 115.700 -0.200 0.000 2.589 207 S HA 0.117 4.589 4.470 0.004 0.000 0.265 207 S C -0.308 174.300 174.600 0.013 0.000 1.342 207 S CA -0.831 57.314 58.200 -0.092 0.000 1.005 207 S CB 0.248 63.288 63.200 -0.266 0.000 0.909 207 S HN 0.563 nan 8.310 nan 0.000 0.555 208 E N 0.452 120.482 120.200 -0.285 0.000 2.502 208 E HA 0.381 4.734 4.350 0.004 0.000 0.261 208 E C 0.652 177.155 176.600 -0.161 0.000 0.974 208 E CA 1.044 57.151 56.400 -0.489 0.000 0.936 208 E CB 0.006 29.305 29.700 -0.668 0.000 0.926 208 E HN 0.903 nan 8.360 nan 0.000 0.459 209 G N 1.617 110.360 108.800 -0.095 0.000 2.350 209 G HA2 -0.209 3.753 3.960 0.004 0.000 0.282 209 G HA3 -0.209 3.753 3.960 0.004 0.000 0.282 209 G C -0.456 174.488 174.900 0.073 0.000 1.314 209 G CA -0.231 44.884 45.100 0.024 0.000 0.915 209 G HN 0.551 nan 8.290 nan 0.000 0.499 210 Y N 0.733 121.016 120.300 -0.028 0.000 2.145 210 Y HA -0.063 4.490 4.550 0.005 0.000 0.286 210 Y C 2.811 178.604 175.900 -0.178 0.000 1.145 210 Y CA 2.499 60.541 58.100 -0.097 0.000 1.148 210 Y CB -0.073 38.327 38.460 -0.100 0.000 0.981 210 Y HN 0.360 nan 8.280 nan 0.000 0.507 211 I N -0.321 120.112 120.570 -0.228 0.000 2.099 211 I HA -0.334 3.838 4.170 0.004 0.000 0.239 211 I C 2.453 178.346 176.117 -0.374 0.000 1.066 211 I CA 1.884 62.845 61.300 -0.566 0.000 1.324 211 I CB -1.639 35.952 38.000 -0.682 0.000 1.037 211 I HN 0.214 nan 8.210 nan 0.000 0.401 212 S N 0.757 116.420 115.700 -0.062 0.000 2.387 212 S HA -0.199 4.274 4.470 0.004 0.000 0.230 212 S C 1.558 176.190 174.600 0.053 0.000 1.035 212 S CA 1.568 59.838 58.200 0.116 0.000 1.014 212 S CB -0.300 63.033 63.200 0.221 0.000 0.836 212 S HN 0.449 nan 8.310 nan 0.000 0.466 213 D N 0.825 121.183 120.400 -0.070 0.000 2.103 213 D HA -0.064 4.579 4.640 0.004 0.000 0.199 213 D C 2.208 178.439 176.300 -0.114 0.000 0.978 213 D CA 1.421 55.382 54.000 -0.065 0.000 0.829 213 D CB -0.491 40.261 40.800 -0.079 0.000 0.981 213 D HN 0.480 nan 8.370 nan 0.000 0.464 214 V N -1.245 118.478 119.914 -0.319 0.000 2.725 214 V HA 0.074 4.197 4.120 0.004 0.000 0.247 214 V C 2.143 178.163 176.094 -0.124 0.000 1.058 214 V CA 0.685 62.809 62.300 -0.292 0.000 1.080 214 V CB -0.414 31.080 31.823 -0.549 0.000 0.713 214 V HN -0.049 nan 8.190 nan 0.000 0.465 215 R N 1.214 121.597 120.500 -0.195 0.000 2.062 215 R HA 0.143 4.485 4.340 0.004 0.000 0.226 215 R C 2.523 178.970 176.300 0.245 0.000 1.125 215 R CA 1.442 57.520 56.100 -0.037 0.000 0.966 215 R CB -0.774 29.259 30.300 -0.445 0.000 0.861 215 R HN 0.586 nan 8.270 nan 0.000 0.433 216 G N 0.968 109.920 108.800 0.253 0.000 2.404 216 G HA2 -0.181 3.782 3.960 0.004 0.000 0.213 216 G HA3 -0.181 3.782 3.960 0.004 0.000 0.213 216 G C 0.907 176.018 174.900 0.351 0.000 1.189 216 G CA 0.478 45.822 45.100 0.406 0.000 0.796 216 G HN 0.141 nan 8.290 nan 0.000 0.532 217 D N 0.312 120.898 120.400 0.311 0.000 2.224 217 D HA -0.034 4.608 4.640 0.004 0.000 0.205 217 D C 2.630 179.035 176.300 0.176 0.000 0.965 217 D CA 0.980 55.120 54.000 0.232 0.000 0.852 217 D CB -0.210 40.689 40.800 0.164 0.000 0.947 217 D HN 0.184 nan 8.370 nan 0.000 0.494 218 T N 0.547 115.194 114.554 0.154 0.000 2.708 218 T HA -0.147 4.205 4.350 0.004 0.000 0.266 218 T C 1.714 176.495 174.700 0.135 0.000 1.037 218 T CA 0.662 62.844 62.100 0.136 0.000 1.146 218 T CB -0.424 68.519 68.868 0.125 0.000 0.865 218 T HN 0.135 nan 8.240 nan 0.000 0.435 219 F N 1.400 121.321 119.950 -0.048 0.000 2.102 219 F HA -0.024 4.505 4.527 0.003 0.000 0.298 219 F C 2.026 177.719 175.800 -0.178 0.000 1.105 219 F CA 1.067 58.917 58.000 -0.250 0.000 1.239 219 F CB -0.376 38.167 39.000 -0.762 0.000 0.991 219 F HN 0.060 nan 8.300 nan 0.000 0.474 220 I N -0.383 120.280 120.570 0.156 0.000 2.163 220 I HA -0.369 3.803 4.170 0.004 0.000 0.243 220 I C 2.456 178.602 176.117 0.048 0.000 1.085 220 I CA 1.921 63.324 61.300 0.172 0.000 1.347 220 I CB -0.707 37.430 38.000 0.228 0.000 1.044 220 I HN 0.237 nan 8.210 nan 0.000 0.408 221 H N 0.662 119.720 119.070 -0.021 0.000 2.321 221 H HA -0.242 4.317 4.556 0.004 0.000 0.300 221 H C 2.249 177.506 175.328 -0.118 0.000 1.087 221 H CA 2.270 58.291 56.048 -0.045 0.000 1.319 221 H CB -0.054 29.696 29.762 -0.019 0.000 1.379 221 H HN 0.337 nan 8.280 nan 0.000 0.501 222 Q N -0.408 119.252 119.800 -0.234 0.000 2.083 222 Q HA -0.086 4.257 4.340 0.004 0.000 0.198 222 Q C 2.332 178.063 176.000 -0.450 0.000 0.969 222 Q CA 1.468 57.068 55.803 -0.338 0.000 0.838 222 Q CB -0.070 28.514 28.738 -0.255 0.000 0.900 222 Q HN 0.386 nan 8.270 nan 0.000 0.436 223 V N 1.568 121.143 119.914 -0.566 0.000 2.343 223 V HA -0.286 3.836 4.120 0.004 0.000 0.247 223 V C 1.710 177.514 176.094 -0.482 0.000 1.051 223 V CA 2.196 64.086 62.300 -0.683 0.000 1.036 223 V CB -0.646 30.660 31.823 -0.862 0.000 0.654 223 V HN 0.483 nan 8.190 nan 0.000 0.451 224 N N 0.234 118.775 118.700 -0.266 0.000 2.106 224 N HA -0.213 4.530 4.740 0.004 0.000 0.188 224 N C 1.898 177.271 175.510 -0.229 0.000 1.029 224 N CA 1.510 54.468 53.050 -0.154 0.000 0.848 224 N CB -0.175 38.276 38.487 -0.059 0.000 1.007 224 N HN 0.571 nan 8.380 nan 0.000 0.423 225 R N 0.595 120.902 120.500 -0.320 0.000 2.153 225 R HA 0.065 4.408 4.340 0.004 0.000 0.218 225 R C 0.664 176.811 176.300 -0.255 0.000 1.072 225 R CA 1.357 57.287 56.100 -0.283 0.000 0.990 225 R CB 0.061 30.154 30.300 -0.347 0.000 0.889 225 R HN 0.109 nan 8.270 nan 0.000 0.452 226 D N -0.099 120.113 120.400 -0.313 0.000 2.355 226 D HA 0.023 4.666 4.640 0.004 0.000 0.206 226 D C 0.242 176.350 176.300 -0.320 0.000 1.010 226 D CA 0.753 54.582 54.000 -0.285 0.000 0.875 226 D CB 0.279 40.908 40.800 -0.284 0.000 0.966 226 D HN 0.484 nan 8.370 nan 0.000 0.512 227 N N -0.332 118.101 118.700 -0.444 0.000 2.082 227 N HA 0.087 4.830 4.740 0.004 0.000 0.228 227 N C -0.371 174.919 175.510 -0.367 0.000 1.341 227 N CA -0.285 52.464 53.050 -0.503 0.000 0.873 227 N CB 0.557 38.409 38.487 -1.059 0.000 1.137 227 N HN -0.146 nan 8.380 nan 0.000 0.505 228 N N 0.899 119.423 118.700 -0.293 0.000 2.696 228 N HA -0.199 4.543 4.740 0.004 0.000 0.249 228 N C -0.889 174.665 175.510 0.073 0.000 1.090 228 N CA 0.603 53.545 53.050 -0.180 0.000 0.716 228 N CB -0.980 37.245 38.487 -0.437 0.000 1.020 228 N HN 0.386 nan 8.380 nan 0.000 0.548 229 F N 0.951 120.898 119.950 -0.005 0.000 2.586 229 F HA 0.018 4.548 4.527 0.005 0.000 0.344 229 F C 1.282 177.219 175.800 0.228 0.000 1.188 229 F CA 0.027 58.123 58.000 0.159 0.000 1.359 229 F CB 0.442 39.517 39.000 0.125 0.000 1.129 229 F HN -0.078 nan 8.300 nan 0.000 0.609 230 E N 2.386 122.834 120.200 0.413 0.000 2.220 230 E HA 0.192 4.544 4.350 0.004 0.000 0.256 230 E C -1.246 175.144 176.600 -0.350 0.000 0.881 230 E CA -1.036 55.397 56.400 0.054 0.000 0.766 230 E CB 2.308 32.014 29.700 0.011 0.000 1.187 230 E HN 0.262 nan 8.360 nan 0.000 0.419 231 L N 3.488 124.418 121.223 -0.488 0.000 2.410 231 L HA -0.002 4.340 4.340 0.004 0.000 0.273 231 L C 0.937 177.405 176.870 -0.670 0.000 1.144 231 L CA 0.744 55.055 54.840 -0.882 0.000 0.863 231 L CB 0.616 42.312 42.059 -0.605 0.000 1.140 231 L HN 0.507 nan 8.230 nan 0.000 0.463 232 Q N 2.440 121.798 119.800 -0.737 0.000 2.349 232 Q HA 0.234 4.577 4.340 0.004 0.000 0.209 232 Q C 0.061 175.577 176.000 -0.807 0.000 0.920 232 Q CA 0.828 56.209 55.803 -0.703 0.000 0.901 232 Q CB 0.310 28.679 28.738 -0.615 0.000 1.021 232 Q HN 0.808 nan 8.270 nan 0.000 0.519 233 S N -1.329 114.000 115.700 -0.618 0.000 2.552 233 S HA 0.814 5.286 4.470 0.004 0.000 0.272 233 S C -1.520 172.900 174.600 -0.301 0.000 1.150 233 S CA -0.514 57.416 58.200 -0.449 0.000 0.849 233 S CB 1.989 64.998 63.200 -0.319 0.000 1.113 233 S HN 0.159 nan 8.310 nan 0.000 0.458 234 A N 1.194 123.850 122.820 -0.273 0.000 2.486 234 A HA 0.811 5.134 4.320 0.004 0.000 0.300 234 A C -2.096 175.344 177.584 -0.240 0.000 1.048 234 A CA -0.671 51.226 52.037 -0.235 0.000 0.696 234 A CB 1.045 19.860 19.000 -0.308 0.000 1.278 234 A HN 0.825 nan 8.150 nan 0.000 0.405 235 Y N 0.341 120.559 120.300 -0.137 0.000 2.391 235 Y HA 0.508 5.060 4.550 0.004 0.000 0.341 235 Y C -0.436 175.477 175.900 0.022 0.000 0.965 235 Y CA -0.565 57.515 58.100 -0.034 0.000 1.067 235 Y CB 1.465 39.913 38.460 -0.020 0.000 1.199 235 Y HN 0.665 nan 8.280 nan 0.000 0.450 236 Y N 1.446 121.926 120.300 0.300 0.000 2.379 236 Y HA 0.377 4.930 4.550 0.005 0.000 0.337 236 Y C 1.098 177.085 175.900 0.146 0.000 1.238 236 Y CA 0.238 58.456 58.100 0.195 0.000 1.405 236 Y CB 1.037 39.520 38.460 0.038 0.000 1.310 236 Y HN 0.655 nan 8.280 nan 0.000 0.569 237 T N -2.138 112.564 114.554 0.247 0.000 2.693 237 T HA 0.429 4.782 4.350 0.004 0.000 0.278 237 T C -0.074 174.622 174.700 -0.007 0.000 0.994 237 T CA -1.173 60.989 62.100 0.103 0.000 1.033 237 T CB 1.594 70.501 68.868 0.065 0.000 1.342 237 T HN 0.574 nan 8.240 nan 0.000 0.538 238 K N 0.465 120.830 120.400 -0.058 0.000 2.437 238 K HA 0.521 4.844 4.320 0.004 0.000 0.205 238 K C 0.955 177.415 176.600 -0.234 0.000 1.026 238 K CA 0.246 56.460 56.287 -0.123 0.000 1.153 238 K CB 0.319 32.783 32.500 -0.060 0.000 0.863 238 K HN 0.893 nan 8.250 nan 0.000 0.502 239 A N 1.184 123.805 122.820 -0.331 0.000 2.979 239 A HA -0.194 4.128 4.320 0.004 0.000 0.260 239 A C 0.653 178.156 177.584 -0.136 0.000 1.282 239 A CA 1.622 53.363 52.037 -0.494 0.000 0.971 239 A CB -2.506 15.814 19.000 -1.133 0.000 1.124 239 A HN 0.504 nan 8.150 nan 0.000 0.826 240 T N -4.096 110.422 114.554 -0.061 0.000 2.950 240 T HA 0.678 5.031 4.350 0.004 0.000 0.288 240 T C 0.832 175.555 174.700 0.037 0.000 1.035 240 T CA -0.094 62.009 62.100 0.005 0.000 1.028 240 T CB 1.700 70.568 68.868 0.000 0.000 1.109 240 T HN 0.239 nan 8.240 nan 0.000 0.514 241 K N -0.055 120.375 120.400 0.049 0.000 2.020 241 K HA -0.228 4.094 4.320 0.004 0.000 0.212 241 K C 2.303 178.943 176.600 0.067 0.000 1.050 241 K CA 1.992 58.312 56.287 0.055 0.000 0.929 241 K CB -0.300 32.223 32.500 0.038 0.000 0.714 241 K HN 0.688 nan 8.250 nan 0.000 0.443 242 Q N 0.651 120.477 119.800 0.044 0.000 2.096 242 Q HA -0.138 4.205 4.340 0.004 0.000 0.204 242 Q C 2.009 178.083 176.000 0.125 0.000 0.982 242 Q CA 2.043 57.885 55.803 0.064 0.000 0.850 242 Q CB -0.474 28.278 28.738 0.023 0.000 0.901 242 Q HN 0.171 nan 8.270 nan 0.000 0.422 243 S N -1.242 114.499 115.700 0.070 0.000 2.399 243 S HA -0.065 4.407 4.470 0.004 0.000 0.231 243 S C 1.747 176.376 174.600 0.048 0.000 1.022 243 S CA 1.246 59.477 58.200 0.051 0.000 0.983 243 S CB -0.653 62.557 63.200 0.016 0.000 0.803 243 S HN 0.646 nan 8.310 nan 0.000 0.480 244 G N -0.498 108.339 108.800 0.062 0.000 2.394 244 G HA2 -0.157 3.806 3.960 0.004 0.000 0.215 244 G HA3 -0.157 3.806 3.960 0.004 0.000 0.215 244 G C 1.228 176.158 174.900 0.049 0.000 1.165 244 G CA 0.811 45.939 45.100 0.046 0.000 0.784 244 G HN 0.611 nan 8.290 nan 0.000 0.535 245 Y N 2.060 122.341 120.300 -0.032 0.000 2.053 245 Y HA -0.229 4.323 4.550 0.004 0.000 0.277 245 Y C 2.454 178.317 175.900 -0.062 0.000 1.159 245 Y CA 2.372 60.450 58.100 -0.037 0.000 1.125 245 Y CB -0.250 38.197 38.460 -0.021 0.000 0.969 245 Y HN 0.185 nan 8.280 nan 0.000 0.492 246 D N 0.176 120.562 120.400 -0.022 0.000 2.123 246 D HA -0.192 4.450 4.640 0.004 0.000 0.196 246 D C 2.266 178.426 176.300 -0.234 0.000 0.992 246 D CA 1.624 55.536 54.000 -0.146 0.000 0.833 246 D CB -0.613 40.197 40.800 0.018 0.000 0.954 246 D HN 0.527 nan 8.370 nan 0.000 0.455 247 A N 1.020 123.709 122.820 -0.218 0.000 1.929 247 A HA 0.043 4.365 4.320 0.004 0.000 0.216 247 A C 2.324 179.578 177.584 -0.550 0.000 1.176 247 A CA 1.913 53.694 52.037 -0.427 0.000 0.628 247 A CB -0.599 18.251 19.000 -0.250 0.000 0.816 247 A HN 0.224 nan 8.150 nan 0.000 0.444 248 A N -0.007 122.617 122.820 -0.325 0.000 1.883 248 A HA -0.193 4.129 4.320 0.004 0.000 0.217 248 A C 2.135 179.545 177.584 -0.290 0.000 1.186 248 A CA 1.944 53.821 52.037 -0.266 0.000 0.624 248 A CB -0.467 18.436 19.000 -0.161 0.000 0.822 248 A HN 0.521 nan 8.150 nan 0.000 0.444 249 K N -0.552 119.639 120.400 -0.348 0.000 2.026 249 K HA -0.057 4.266 4.320 0.004 0.000 0.208 249 K C 2.350 178.800 176.600 -0.250 0.000 1.048 249 K CA 1.113 57.209 56.287 -0.318 0.000 0.929 249 K CB -0.332 31.906 32.500 -0.437 0.000 0.713 249 K HN 0.443 nan 8.250 nan 0.000 0.439 250 A N 0.779 123.424 122.820 -0.292 0.000 1.908 250 A HA -0.212 4.110 4.320 0.004 0.000 0.218 250 A C 2.195 179.672 177.584 -0.179 0.000 1.181 250 A CA 2.180 54.084 52.037 -0.221 0.000 0.627 250 A CB -0.760 18.105 19.000 -0.226 0.000 0.818 250 A HN 0.314 nan 8.150 nan 0.000 0.445 251 S N -0.529 114.955 115.700 -0.360 0.000 2.356 251 S HA -0.088 4.385 4.470 0.004 0.000 0.223 251 S C 1.904 176.516 174.600 0.021 0.000 1.032 251 S CA 1.511 59.650 58.200 -0.103 0.000 1.005 251 S CB -0.445 62.627 63.200 -0.213 0.000 0.867 251 S HN 0.472 nan 8.310 nan 0.000 0.449 252 L N 1.043 122.227 121.223 -0.064 0.000 2.291 252 L HA 0.068 4.411 4.340 0.004 0.000 0.214 252 L C 2.843 179.690 176.870 -0.038 0.000 1.120 252 L CA 0.808 55.627 54.840 -0.034 0.000 0.799 252 L CB -0.550 41.473 42.059 -0.060 0.000 0.925 252 L HN 0.427 nan 8.230 nan 0.000 0.446 253 A N -0.062 122.722 122.820 -0.059 0.000 1.933 253 A HA -0.186 4.137 4.320 0.004 0.000 0.218 253 A C 2.342 179.882 177.584 -0.074 0.000 1.175 253 A CA 1.504 53.505 52.037 -0.060 0.000 0.628 253 A CB -0.185 18.777 19.000 -0.063 0.000 0.814 253 A HN 0.267 nan 8.150 nan 0.000 0.444 254 K N -1.494 118.860 120.400 -0.076 0.000 2.284 254 K HA 0.053 4.375 4.320 0.004 0.000 0.198 254 K C -0.246 176.043 176.600 -0.519 0.000 1.048 254 K CA 0.559 56.699 56.287 -0.245 0.000 0.987 254 K CB 0.161 32.556 32.500 -0.175 0.000 0.800 254 K HN 0.598 nan 8.250 nan 0.000 0.486 255 H N 0.423 119.481 119.070 -0.019 0.000 2.490 255 H HA 0.142 4.700 4.556 0.003 0.000 0.230 255 H C -2.164 173.149 175.328 -0.026 0.000 1.417 255 H CA -1.341 54.690 56.048 -0.028 0.000 1.449 255 H CB 1.288 31.015 29.762 -0.058 0.000 1.649 255 H HN 0.022 nan 8.280 nan 0.000 0.519 256 P HA -0.075 nan 4.420 nan 0.000 0.233 256 P C 0.455 177.781 177.300 0.043 0.000 1.167 256 P CA 0.704 63.819 63.100 0.025 0.000 0.770 256 P CB 0.248 31.949 31.700 0.001 0.000 0.837 257 D N 0.550 120.999 120.400 0.082 0.000 3.168 257 D HA 0.125 4.767 4.640 0.004 0.000 0.255 257 D C 0.288 176.669 176.300 0.135 0.000 1.314 257 D CA -0.836 53.222 54.000 0.097 0.000 0.900 257 D CB -0.453 40.417 40.800 0.117 0.000 1.072 257 D HN 0.030 nan 8.370 nan 0.000 0.487 258 V N -3.003 116.948 119.914 0.061 0.000 2.715 258 V HA 0.446 4.568 4.120 0.004 0.000 0.310 258 V C 0.242 176.320 176.094 -0.027 0.000 1.054 258 V CA -0.752 61.552 62.300 0.007 0.000 0.928 258 V CB 2.399 34.171 31.823 -0.085 0.000 1.007 258 V HN -0.188 nan 8.190 nan 0.000 0.437 259 D N 2.093 122.435 120.400 -0.096 0.000 2.271 259 D HA 0.194 4.836 4.640 0.004 0.000 0.206 259 D C 0.194 176.498 176.300 0.008 0.000 0.967 259 D CA 1.519 55.483 54.000 -0.060 0.000 0.867 259 D CB 0.395 41.109 40.800 -0.144 0.000 0.960 259 D HN 0.714 nan 8.370 nan 0.000 0.509 260 F N -0.842 118.992 119.950 -0.194 0.000 2.626 260 F HA 0.591 5.119 4.527 0.002 0.000 0.311 260 F C -1.458 174.352 175.800 0.016 0.000 1.088 260 F CA -1.422 56.543 58.000 -0.058 0.000 0.949 260 F CB 1.189 40.181 39.000 -0.013 0.000 1.322 260 F HN -0.385 nan 8.300 nan 0.000 0.461 261 I N 2.953 123.682 120.570 0.265 0.000 2.382 261 I HA 0.221 4.393 4.170 0.004 0.000 0.286 261 I C -1.497 174.761 176.117 0.235 0.000 1.002 261 I CA -0.913 60.471 61.300 0.139 0.000 1.135 261 I CB 1.660 39.690 38.000 0.049 0.000 1.288 261 I HN 0.681 nan 8.210 nan 0.000 0.448 262 Y N 6.937 127.249 120.300 0.019 0.000 2.452 262 Y HA 0.581 5.133 4.550 0.003 0.000 0.348 262 Y C 0.187 175.979 175.900 -0.181 0.000 0.985 262 Y CA -0.702 57.251 58.100 -0.245 0.000 1.214 262 Y CB 0.713 38.786 38.460 -0.645 0.000 1.136 262 Y HN 0.611 nan 8.280 nan 0.000 0.523 263 A N 4.623 127.125 122.820 -0.530 0.000 2.301 263 A HA 0.367 4.689 4.320 0.004 0.000 0.312 263 A C 0.304 177.521 177.584 -0.611 0.000 1.182 263 A CA -0.619 51.174 52.037 -0.407 0.000 0.826 263 A CB 0.316 19.221 19.000 -0.160 0.000 1.134 263 A HN 1.026 nan 8.150 nan 0.000 0.501 264 C N 1.396 120.476 119.300 -0.367 0.000 2.697 264 C HA 0.388 4.850 4.460 0.004 0.000 0.267 264 C C 1.256 176.050 174.990 -0.326 0.000 1.278 264 C CA 0.713 59.508 59.018 -0.371 0.000 1.708 264 C CB -1.962 25.695 27.740 -0.137 0.000 1.860 264 C HN 0.957 nan 8.230 nan 0.000 0.589 265 S N -2.583 113.063 115.700 -0.090 0.000 2.587 265 S HA 0.285 4.758 4.470 0.004 0.000 0.269 265 S C 0.244 174.908 174.600 0.107 0.000 1.154 265 S CA -0.079 58.123 58.200 0.003 0.000 0.824 265 S CB 0.767 64.030 63.200 0.104 0.000 1.118 265 S HN 0.042 nan 8.310 nan 0.000 0.462 266 T N 1.750 116.387 114.554 0.139 0.000 2.580 266 T HA -0.125 4.227 4.350 0.004 0.000 0.265 266 T C 0.971 175.747 174.700 0.127 0.000 1.063 266 T CA 2.475 64.659 62.100 0.141 0.000 1.170 266 T CB -0.982 67.978 68.868 0.153 0.000 0.863 266 T HN 0.775 nan 8.240 nan 0.000 0.418 267 D N 0.585 121.075 120.400 0.150 0.000 2.123 267 D HA -0.073 4.569 4.640 0.004 0.000 0.196 267 D C 2.206 178.567 176.300 0.101 0.000 0.992 267 D CA 0.604 54.678 54.000 0.123 0.000 0.833 267 D CB -0.734 40.145 40.800 0.131 0.000 0.954 267 D HN 0.156 nan 8.370 nan 0.000 0.455 268 V N 1.054 121.035 119.914 0.112 0.000 2.287 268 V HA -0.286 3.836 4.120 0.004 0.000 0.248 268 V C 2.441 178.570 176.094 0.057 0.000 1.053 268 V CA 1.942 64.291 62.300 0.081 0.000 1.027 268 V CB -0.879 31.000 31.823 0.095 0.000 0.646 268 V HN 0.253 nan 8.190 nan 0.000 0.447 269 A N -0.395 122.457 122.820 0.054 0.000 1.908 269 A HA -0.169 4.154 4.320 0.004 0.000 0.218 269 A C 2.179 179.795 177.584 0.053 0.000 1.181 269 A CA 1.913 53.974 52.037 0.040 0.000 0.627 269 A CB -0.523 18.502 19.000 0.042 0.000 0.818 269 A HN 0.529 nan 8.150 nan 0.000 0.445 270 L N -1.015 120.247 121.223 0.065 0.000 2.240 270 L HA -0.021 4.321 4.340 0.004 0.000 0.211 270 L C 2.747 179.659 176.870 0.070 0.000 1.106 270 L CA 0.709 55.588 54.840 0.064 0.000 0.793 270 L CB -0.693 41.405 42.059 0.065 0.000 0.927 270 L HN 0.491 nan 8.230 nan 0.000 0.446 271 G N -0.026 108.821 108.800 0.079 0.000 2.402 271 G HA2 -0.221 3.741 3.960 0.004 0.000 0.216 271 G HA3 -0.221 3.741 3.960 0.004 0.000 0.216 271 G C 1.787 176.769 174.900 0.136 0.000 1.162 271 G CA 0.751 45.918 45.100 0.112 0.000 0.777 271 G HN 0.429 nan 8.290 nan 0.000 0.539 272 A N 0.104 122.972 122.820 0.079 0.000 1.972 272 A HA 0.109 4.431 4.320 0.004 0.000 0.219 272 A C 2.578 180.197 177.584 0.058 0.000 1.169 272 A CA 1.632 53.697 52.037 0.046 0.000 0.635 272 A CB -0.543 18.465 19.000 0.013 0.000 0.810 272 A HN 0.240 nan 8.150 nan 0.000 0.446 273 V N 0.662 120.615 119.914 0.065 0.000 2.287 273 V HA -0.281 3.841 4.120 0.004 0.000 0.248 273 V C 2.177 178.318 176.094 0.077 0.000 1.053 273 V CA 2.474 64.811 62.300 0.062 0.000 1.027 273 V CB -0.782 31.074 31.823 0.055 0.000 0.646 273 V HN 0.510 nan 8.190 nan 0.000 0.447 274 D N 0.044 120.507 120.400 0.105 0.000 2.182 274 D HA -0.119 4.523 4.640 0.004 0.000 0.201 274 D C 2.127 178.548 176.300 0.200 0.000 0.986 274 D CA 1.530 55.611 54.000 0.137 0.000 0.847 274 D CB -0.269 40.611 40.800 0.133 0.000 0.942 274 D HN 0.471 nan 8.370 nan 0.000 0.467 275 A N 0.189 123.121 122.820 0.188 0.000 1.897 275 A HA -0.049 4.274 4.320 0.004 0.000 0.215 275 A C 2.298 179.895 177.584 0.021 0.000 1.181 275 A CA 0.684 52.760 52.037 0.065 0.000 0.620 275 A CB -0.603 18.346 19.000 -0.086 0.000 0.821 275 A HN 0.207 nan 8.150 nan 0.000 0.443 276 L N -0.770 120.470 121.223 0.029 0.000 2.141 276 L HA -0.117 4.225 4.340 0.004 0.000 0.209 276 L C 3.018 179.908 176.870 0.033 0.000 1.094 276 L CA 0.890 55.743 54.840 0.023 0.000 0.763 276 L CB -0.555 41.523 42.059 0.030 0.000 0.908 276 L HN 0.416 nan 8.230 nan 0.000 0.437 277 A N 0.190 123.039 122.820 0.048 0.000 1.855 277 A HA -0.248 4.074 4.320 0.004 0.000 0.215 277 A C 2.270 179.883 177.584 0.048 0.000 1.191 277 A CA 1.655 53.719 52.037 0.046 0.000 0.613 277 A CB -0.598 18.432 19.000 0.049 0.000 0.829 277 A HN 0.446 nan 8.150 nan 0.000 0.442 278 E N -0.307 119.934 120.200 0.070 0.000 2.219 278 E HA -0.183 4.169 4.350 0.004 0.000 0.198 278 E C 1.147 177.771 176.600 0.040 0.000 0.998 278 E CA 1.253 57.697 56.400 0.073 0.000 0.818 278 E CB -0.167 29.615 29.700 0.138 0.000 0.741 278 E HN 0.622 nan 8.360 nan 0.000 0.477 279 L N -0.371 120.865 121.223 0.023 0.000 2.728 279 L HA 0.304 4.647 4.340 0.004 0.000 0.238 279 L C 0.825 177.701 176.870 0.011 0.000 1.143 279 L CA 0.021 54.865 54.840 0.006 0.000 0.937 279 L CB 0.641 42.691 42.059 -0.016 0.000 1.225 279 L HN 0.173 nan 8.230 nan 0.000 0.507 280 G N 1.709 110.520 108.800 0.019 0.000 2.325 280 G HA2 -0.276 3.686 3.960 0.004 0.000 0.274 280 G HA3 -0.276 3.686 3.960 0.004 0.000 0.274 280 G C 0.419 175.331 174.900 0.020 0.000 0.921 280 G CA 0.071 45.183 45.100 0.020 0.000 1.340 280 G HN 0.291 nan 8.290 nan 0.000 0.447 281 R N 0.031 120.545 120.500 0.023 0.000 2.582 281 R HA 0.161 4.504 4.340 0.004 0.000 0.453 281 R C 1.090 177.412 176.300 0.036 0.000 0.969 281 R CA -0.341 55.775 56.100 0.026 0.000 1.113 281 R CB 0.438 30.749 30.300 0.018 0.000 1.507 281 R HN 0.462 nan 8.270 nan 0.000 0.587 282 E N 1.728 121.950 120.200 0.037 0.000 2.533 282 E HA -0.092 4.260 4.350 0.004 0.000 0.201 282 E C 0.963 177.593 176.600 0.051 0.000 1.097 282 E CA 0.766 57.192 56.400 0.043 0.000 0.887 282 E CB 0.092 29.814 29.700 0.036 0.000 0.855 282 E HN 0.277 nan 8.360 nan 0.000 0.540 283 D N -0.259 120.173 120.400 0.053 0.000 2.178 283 D HA -0.184 4.458 4.640 0.004 0.000 0.201 283 D C 0.613 176.973 176.300 0.099 0.000 0.980 283 D CA 0.443 54.484 54.000 0.068 0.000 0.842 283 D CB -0.162 40.673 40.800 0.059 0.000 0.948 283 D HN 0.292 nan 8.370 nan 0.000 0.472 284 I N 1.315 121.939 120.570 0.090 0.000 2.471 284 I HA 0.050 4.223 4.170 0.004 0.000 0.286 284 I C 0.730 176.933 176.117 0.143 0.000 1.079 284 I CA -0.412 60.959 61.300 0.117 0.000 1.398 284 I CB 0.973 39.021 38.000 0.079 0.000 1.403 284 I HN -0.044 nan 8.210 nan 0.000 0.530 285 M N 7.999 127.734 119.600 0.226 0.000 2.211 285 M HA 0.459 4.941 4.480 0.004 0.000 0.356 285 M C -1.027 175.428 176.300 0.257 0.000 1.216 285 M CA 0.129 55.556 55.300 0.212 0.000 1.134 285 M CB 1.005 33.766 32.600 0.268 0.000 1.564 285 M HN 0.596 nan 8.290 nan 0.000 0.463 286 I N 6.186 126.856 120.570 0.166 0.000 2.582 286 I HA 0.399 4.571 4.170 0.004 0.000 0.292 286 I C -0.963 175.238 176.117 0.141 0.000 1.066 286 I CA -0.718 60.686 61.300 0.173 0.000 1.053 286 I CB 1.590 39.652 38.000 0.103 0.000 1.241 286 I HN 0.866 nan 8.210 nan 0.000 0.421 287 N N 5.693 124.506 118.700 0.189 0.000 2.508 287 N HA 0.452 5.194 4.740 0.004 0.000 0.285 287 N C -0.258 175.281 175.510 0.047 0.000 1.144 287 N CA -0.478 52.655 53.050 0.138 0.000 0.978 287 N CB 1.812 40.448 38.487 0.249 0.000 1.180 287 N HN 0.646 nan 8.380 nan 0.000 0.484 288 G N -0.915 107.907 108.800 0.036 0.000 2.568 288 G HA2 0.481 4.444 3.960 0.004 0.000 0.293 288 G HA3 0.481 4.444 3.960 0.004 0.000 0.293 288 G C -1.728 173.218 174.900 0.077 0.000 1.347 288 G CA -0.926 44.207 45.100 0.055 0.000 1.039 288 G HN 0.650 nan 8.290 nan 0.000 0.523 289 W N -0.743 120.529 121.300 -0.048 0.000 2.916 289 W HA 0.487 5.150 4.660 0.004 0.000 0.317 289 W C 0.430 176.936 176.519 -0.021 0.000 1.047 289 W CA 0.216 57.528 57.345 -0.054 0.000 1.234 289 W CB 1.054 30.439 29.460 -0.125 0.000 1.143 289 W HN 1.247 nan 8.180 nan 0.000 0.372 290 G N 1.603 110.512 108.800 0.181 0.000 3.330 290 G HA2 0.172 4.135 3.960 0.004 0.000 0.197 290 G HA3 0.172 4.135 3.960 0.004 0.000 0.197 290 G C 0.717 175.650 174.900 0.056 0.000 1.284 290 G CA 0.227 45.438 45.100 0.185 0.000 0.921 290 G HN 1.700 nan 8.290 nan 0.000 0.466 291 G N 0.820 109.663 108.800 0.073 0.000 2.326 291 G HA2 0.336 4.299 3.960 0.004 0.000 0.286 291 G HA3 0.336 4.299 3.960 0.004 0.000 0.286 291 G C 1.015 176.015 174.900 0.167 0.000 1.096 291 G CA 0.988 46.132 45.100 0.072 0.000 1.003 291 G HN 1.877 nan 8.290 nan 0.000 0.503 292 G N -0.559 108.361 108.800 0.200 0.000 2.532 292 G HA2 0.613 4.575 3.960 0.004 0.000 0.291 292 G HA3 0.613 4.575 3.960 0.004 0.000 0.291 292 G C 1.278 176.308 174.900 0.217 0.000 1.349 292 G CA 0.740 46.000 45.100 0.266 0.000 1.038 292 G HN 0.647 nan 8.290 nan 0.000 0.518 293 S N -0.170 115.592 115.700 0.104 0.000 2.359 293 S HA -0.174 4.298 4.470 0.004 0.000 0.224 293 S C 2.744 177.395 174.600 0.085 0.000 1.035 293 S CA 1.722 59.972 58.200 0.084 0.000 1.018 293 S CB -0.493 62.689 63.200 -0.030 0.000 0.876 293 S HN 0.783 nan 8.310 nan 0.000 0.448 294 A N 1.109 123.972 122.820 0.072 0.000 1.930 294 A HA -0.096 4.227 4.320 0.004 0.000 0.217 294 A C 2.015 179.642 177.584 0.073 0.000 1.175 294 A CA 1.240 53.318 52.037 0.068 0.000 0.627 294 A CB -0.434 18.606 19.000 0.067 0.000 0.815 294 A HN 0.516 nan 8.150 nan 0.000 0.443 295 E N -0.264 119.988 120.200 0.086 0.000 2.072 295 E HA -0.106 4.247 4.350 0.004 0.000 0.191 295 E C 1.939 178.581 176.600 0.070 0.000 0.985 295 E CA 0.895 57.343 56.400 0.079 0.000 0.801 295 E CB -0.213 29.540 29.700 0.088 0.000 0.750 295 E HN 0.631 nan 8.360 nan 0.000 0.452 296 L N 1.131 122.407 121.223 0.088 0.000 2.083 296 L HA -0.205 4.138 4.340 0.004 0.000 0.209 296 L C 1.929 178.837 176.870 0.063 0.000 1.083 296 L CA 0.926 55.813 54.840 0.079 0.000 0.752 296 L CB -0.346 41.783 42.059 0.117 0.000 0.899 296 L HN 0.057 nan 8.230 nan 0.000 0.433 297 D N 0.294 120.733 120.400 0.064 0.000 2.144 297 D HA -0.138 4.505 4.640 0.004 0.000 0.200 297 D C 2.212 178.537 176.300 0.042 0.000 0.978 297 D CA 1.452 55.482 54.000 0.051 0.000 0.833 297 D CB -0.027 40.803 40.800 0.049 0.000 0.961 297 D HN 0.290 nan 8.370 nan 0.000 0.470 298 A N 0.621 123.467 122.820 0.044 0.000 2.014 298 A HA -0.077 4.245 4.320 0.004 0.000 0.218 298 A C 2.179 179.781 177.584 0.031 0.000 1.163 298 A CA 0.516 52.576 52.037 0.038 0.000 0.652 298 A CB -0.334 18.692 19.000 0.042 0.000 0.808 298 A HN 0.100 nan 8.150 nan 0.000 0.449 299 I N -0.143 120.445 120.570 0.030 0.000 2.133 299 I HA -0.252 3.920 4.170 0.004 0.000 0.238 299 I C 2.565 178.693 176.117 0.018 0.000 1.074 299 I CA 1.603 62.915 61.300 0.020 0.000 1.342 299 I CB -1.396 36.614 38.000 0.018 0.000 1.053 299 I HN 0.474 nan 8.210 nan 0.000 0.404 300 Q N 0.247 120.060 119.800 0.023 0.000 2.226 300 Q HA -0.226 4.116 4.340 0.004 0.000 0.204 300 Q C 2.054 178.066 176.000 0.019 0.000 0.975 300 Q CA 1.187 57.002 55.803 0.020 0.000 0.866 300 Q CB -0.100 28.653 28.738 0.025 0.000 0.915 300 Q HN 0.376 nan 8.270 nan 0.000 0.440 301 K N -0.628 119.786 120.400 0.022 0.000 2.432 301 K HA -0.053 4.270 4.320 0.004 0.000 0.196 301 K C 0.957 177.568 176.600 0.019 0.000 1.038 301 K CA 0.808 57.108 56.287 0.021 0.000 0.986 301 K CB 0.133 32.648 32.500 0.024 0.000 0.782 301 K HN 0.296 nan 8.250 nan 0.000 0.485 302 G N 0.885 109.695 108.800 0.016 0.000 2.199 302 G HA2 -0.257 3.705 3.960 0.004 0.000 0.254 302 G HA3 -0.257 3.705 3.960 0.004 0.000 0.254 302 G C 0.432 175.341 174.900 0.016 0.000 0.982 302 G CA 0.527 45.635 45.100 0.013 0.000 0.632 302 G HN 0.440 nan 8.290 nan 0.000 0.529 303 D N 0.046 120.459 120.400 0.021 0.000 2.224 303 D HA 0.117 4.760 4.640 0.004 0.000 0.205 303 D C 1.447 177.764 176.300 0.028 0.000 0.965 303 D CA 0.706 54.722 54.000 0.027 0.000 0.852 303 D CB 0.250 41.069 40.800 0.031 0.000 0.947 303 D HN 0.478 nan 8.370 nan 0.000 0.494 304 L N 0.980 122.217 121.223 0.022 0.000 2.325 304 L HA 0.232 4.575 4.340 0.004 0.000 0.278 304 L C 0.973 177.839 176.870 -0.007 0.000 1.023 304 L CA -0.553 54.297 54.840 0.017 0.000 0.811 304 L CB 2.240 44.313 42.059 0.023 0.000 1.249 304 L HN -0.246 nan 8.230 nan 0.000 0.431 305 D N 2.198 122.579 120.400 -0.031 0.000 2.240 305 D HA 0.197 4.839 4.640 0.004 0.000 0.206 305 D C 0.220 176.446 176.300 -0.123 0.000 0.963 305 D CA 1.124 55.067 54.000 -0.095 0.000 0.863 305 D CB 1.614 42.312 40.800 -0.170 0.000 0.973 305 D HN 0.283 nan 8.370 nan 0.000 0.501 306 I N -0.710 119.798 120.570 -0.104 0.000 2.984 306 I HA 0.237 4.409 4.170 0.004 0.000 0.303 306 I C -1.710 174.380 176.117 -0.046 0.000 1.381 306 I CA -0.251 60.989 61.300 -0.101 0.000 0.988 306 I CB 2.705 40.567 38.000 -0.231 0.000 1.307 306 I HN -0.239 nan 8.210 nan 0.000 0.460 307 T N 3.423 117.942 114.554 -0.058 0.000 2.802 307 T HA 0.374 4.726 4.350 0.004 0.000 0.311 307 T C -2.027 172.581 174.700 -0.154 0.000 1.405 307 T CA -0.340 61.707 62.100 -0.088 0.000 1.016 307 T CB 1.740 70.578 68.868 -0.050 0.000 1.352 307 T HN 0.398 nan 8.240 nan 0.000 0.498 308 V N 4.982 124.711 119.914 -0.308 0.000 2.364 308 V HA 0.591 4.714 4.120 0.004 0.000 0.272 308 V C 0.131 176.116 176.094 -0.182 0.000 1.036 308 V CA -0.549 61.527 62.300 -0.373 0.000 0.880 308 V CB 0.764 32.075 31.823 -0.853 0.000 0.991 308 V HN 0.895 nan 8.190 nan 0.000 0.460 309 M N 7.784 127.354 119.600 -0.050 0.000 2.157 309 M HA 0.518 5.000 4.480 0.004 0.000 0.354 309 M C -0.012 176.246 176.300 -0.071 0.000 1.170 309 M CA -0.394 54.877 55.300 -0.048 0.000 1.060 309 M CB 0.577 33.133 32.600 -0.073 0.000 1.615 309 M HN 0.581 nan 8.290 nan 0.000 0.460 310 R N 4.126 124.461 120.500 -0.275 0.000 2.441 310 R HA 0.296 4.638 4.340 0.004 0.000 0.284 310 R C -0.335 175.643 176.300 -0.537 0.000 1.070 310 R CA -0.520 55.085 56.100 -0.826 0.000 1.047 310 R CB 0.664 30.032 30.300 -1.554 0.000 1.016 310 R HN 0.641 nan 8.270 nan 0.000 0.477 311 M N 3.464 122.852 119.600 -0.353 0.000 3.596 311 M HA -0.021 4.462 4.480 0.004 0.000 0.212 311 M C 0.925 177.288 176.300 0.106 0.000 1.519 311 M CA -0.074 55.182 55.300 -0.074 0.000 1.670 311 M CB -1.525 31.098 32.600 0.038 0.000 1.113 311 M HN 0.598 nan 8.290 nan 0.000 0.565 312 N N 2.049 120.730 118.700 -0.032 0.000 2.106 312 N HA -0.248 4.495 4.740 0.004 0.000 0.200 312 N C 0.778 176.454 175.510 0.276 0.000 1.014 312 N CA 2.385 55.509 53.050 0.124 0.000 0.891 312 N CB 0.195 38.829 38.487 0.245 0.000 1.069 312 N HN 0.417 nan 8.380 nan 0.000 0.490 313 D N -0.459 120.046 120.400 0.176 0.000 2.348 313 D HA -0.067 4.575 4.640 0.004 0.000 0.216 313 D C 0.944 177.254 176.300 0.017 0.000 0.970 313 D CA 0.537 54.588 54.000 0.085 0.000 0.889 313 D CB -0.385 40.446 40.800 0.050 0.000 0.912 313 D HN 0.401 nan 8.370 nan 0.000 0.524 314 D N -0.409 120.038 120.400 0.079 0.000 2.178 314 D HA -0.119 4.523 4.640 0.004 0.000 0.201 314 D C 2.140 178.406 176.300 -0.056 0.000 0.980 314 D CA 1.420 55.422 54.000 0.004 0.000 0.842 314 D CB -0.382 40.466 40.800 0.080 0.000 0.948 314 D HN 0.342 nan 8.370 nan 0.000 0.472 315 T N -2.980 111.566 114.554 -0.015 0.000 3.043 315 T HA 0.079 4.431 4.350 0.004 0.000 0.263 315 T C 2.039 176.700 174.700 -0.066 0.000 1.094 315 T CA 0.912 62.970 62.100 -0.071 0.000 1.127 315 T CB -0.184 68.650 68.868 -0.056 0.000 0.905 315 T HN 0.103 nan 8.240 nan 0.000 0.490 316 G N 1.615 110.403 108.800 -0.020 0.000 2.395 316 G HA2 0.049 4.012 3.960 0.004 0.000 0.214 316 G HA3 0.049 4.012 3.960 0.004 0.000 0.214 316 G C 1.442 176.400 174.900 0.098 0.000 1.177 316 G CA 0.447 45.584 45.100 0.061 0.000 0.794 316 G HN 0.519 nan 8.290 nan 0.000 0.532 317 I N 1.677 122.228 120.570 -0.032 0.000 2.163 317 I HA -0.201 3.972 4.170 0.004 0.000 0.243 317 I C 3.288 179.294 176.117 -0.186 0.000 1.085 317 I CA 1.108 62.343 61.300 -0.109 0.000 1.347 317 I CB -0.178 37.670 38.000 -0.254 0.000 1.044 317 I HN 0.226 nan 8.210 nan 0.000 0.408 318 A N 0.400 123.021 122.820 -0.332 0.000 1.986 318 A HA -0.253 4.069 4.320 0.004 0.000 0.220 318 A C 2.362 179.726 177.584 -0.366 0.000 1.171 318 A CA 1.827 53.528 52.037 -0.560 0.000 0.640 318 A CB -0.579 17.789 19.000 -1.053 0.000 0.811 318 A HN 0.386 nan 8.150 nan 0.000 0.451 319 M N -0.942 118.555 119.600 -0.173 0.000 2.098 319 M HA -0.092 4.390 4.480 0.004 0.000 0.262 319 M C 2.661 179.027 176.300 0.109 0.000 1.072 319 M CA 1.363 56.620 55.300 -0.072 0.000 1.133 319 M CB -0.589 31.866 32.600 -0.241 0.000 1.344 319 M HN 0.462 nan 8.290 nan 0.000 0.414 320 A N 0.577 123.563 122.820 0.277 0.000 1.873 320 A HA -0.195 4.127 4.320 0.004 0.000 0.218 320 A C 2.010 179.540 177.584 -0.090 0.000 1.193 320 A CA 1.771 53.843 52.037 0.058 0.000 0.629 320 A CB -0.725 18.236 19.000 -0.064 0.000 0.826 320 A HN 0.441 nan 8.150 nan 0.000 0.447 321 E N -0.165 119.922 120.200 -0.189 0.000 2.085 321 E HA -0.177 4.175 4.350 0.004 0.000 0.194 321 E C 2.335 178.614 176.600 -0.535 0.000 0.994 321 E CA 1.304 57.478 56.400 -0.376 0.000 0.801 321 E CB -0.676 28.711 29.700 -0.521 0.000 0.743 321 E HN 0.609 nan 8.360 nan 0.000 0.453 322 A N 1.116 123.689 122.820 -0.410 0.000 1.933 322 A HA -0.137 4.185 4.320 0.004 0.000 0.218 322 A C 2.331 180.008 177.584 0.156 0.000 1.175 322 A CA 1.052 52.950 52.037 -0.232 0.000 0.628 322 A CB -0.577 18.282 19.000 -0.236 0.000 0.814 322 A HN 0.170 nan 8.150 nan 0.000 0.444 323 I N -0.779 119.828 120.570 0.061 0.000 2.252 323 I HA -0.233 3.939 4.170 0.004 0.000 0.245 323 I C 2.542 178.700 176.117 0.067 0.000 1.102 323 I CA 1.614 62.885 61.300 -0.048 0.000 1.385 323 I CB -0.263 37.525 38.000 -0.354 0.000 1.064 323 I HN 0.373 nan 8.210 nan 0.000 0.414 324 K N 0.495 120.929 120.400 0.056 0.000 2.044 324 K HA -0.243 4.080 4.320 0.004 0.000 0.210 324 K C 2.119 178.908 176.600 0.316 0.000 1.049 324 K CA 1.913 58.286 56.287 0.144 0.000 0.927 324 K CB -0.180 32.391 32.500 0.118 0.000 0.713 324 K HN 0.203 nan 8.250 nan 0.000 0.443 325 W N 1.606 122.956 121.300 0.084 0.000 2.338 325 W HA -0.159 4.503 4.660 0.004 0.000 0.304 325 W C 1.959 178.564 176.519 0.143 0.000 1.212 325 W CA 1.278 58.682 57.345 0.098 0.000 1.264 325 W CB -1.179 28.334 29.460 0.088 0.000 1.142 325 W HN 0.334 nan 8.180 nan 0.000 0.512 326 D N -0.385 120.292 120.400 0.461 0.000 2.144 326 D HA -0.147 4.495 4.640 0.004 0.000 0.199 326 D C 2.212 178.653 176.300 0.234 0.000 0.984 326 D CA 1.296 55.518 54.000 0.370 0.000 0.834 326 D CB -0.264 40.770 40.800 0.390 0.000 0.955 326 D HN 0.036 nan 8.370 nan 0.000 0.465 327 L N 0.056 121.407 121.223 0.214 0.000 2.109 327 L HA -0.026 4.316 4.340 0.004 0.000 0.207 327 L C 1.748 178.689 176.870 0.118 0.000 1.086 327 L CA 0.980 55.910 54.840 0.151 0.000 0.760 327 L CB -0.341 41.798 42.059 0.134 0.000 0.910 327 L HN 0.029 nan 8.230 nan 0.000 0.437 328 E N -0.165 120.114 120.200 0.132 0.000 2.463 328 E HA -0.083 4.269 4.350 0.004 0.000 0.191 328 E C -0.377 176.259 176.600 0.061 0.000 1.083 328 E CA -0.029 56.421 56.400 0.083 0.000 0.872 328 E CB -0.037 29.708 29.700 0.074 0.000 0.966 328 E HN 0.291 nan 8.360 nan 0.000 0.491 329 D N 0.881 121.334 120.400 0.089 0.000 2.911 329 D HA -0.187 4.456 4.640 0.004 0.000 0.227 329 D C -0.249 176.082 176.300 0.052 0.000 1.164 329 D CA 1.095 55.139 54.000 0.073 0.000 0.782 329 D CB -0.744 40.082 40.800 0.044 0.000 1.094 329 D HN 0.315 nan 8.370 nan 0.000 0.425 330 K N 0.467 120.900 120.400 0.054 0.000 2.098 330 K HA 0.414 4.736 4.320 0.004 0.000 0.257 330 K C -2.305 174.340 176.600 0.075 0.000 0.999 330 K CA -1.325 54.946 56.287 -0.027 0.000 0.924 330 K CB 0.743 33.100 32.500 -0.238 0.000 1.028 330 K HN -0.134 nan 8.250 nan 0.000 0.466 331 P HA 0.092 nan 4.420 nan 0.000 0.275 331 P C -1.076 176.366 177.300 0.236 0.000 1.227 331 P CA -0.387 62.777 63.100 0.108 0.000 0.781 331 P CB 0.705 32.433 31.700 0.047 0.000 0.906 332 V N 4.659 124.723 119.914 0.251 0.000 2.495 332 V HA 0.387 4.510 4.120 0.004 0.000 0.298 332 V C -2.031 174.121 176.094 0.097 0.000 1.031 332 V CA -1.984 60.458 62.300 0.237 0.000 0.871 332 V CB 1.659 33.494 31.823 0.021 0.000 0.988 332 V HN 0.592 nan 8.190 nan 0.000 0.432 333 P HA 0.121 nan 4.420 nan 0.000 0.269 333 P C 0.661 177.991 177.300 0.050 0.000 1.209 333 P CA 0.062 63.228 63.100 0.111 0.000 0.776 333 P CB 0.879 32.671 31.700 0.152 0.000 0.876 334 T N 0.353 114.986 114.554 0.131 0.000 2.867 334 T HA 0.008 4.360 4.350 0.004 0.000 0.268 334 T C 0.882 175.691 174.700 0.181 0.000 1.057 334 T CA 0.923 63.111 62.100 0.146 0.000 1.136 334 T CB -0.047 68.948 68.868 0.212 0.000 0.874 334 T HN 0.293 nan 8.240 nan 0.000 0.466 335 V N 0.082 120.095 119.914 0.165 0.000 2.925 335 V HA 0.681 4.804 4.120 0.004 0.000 0.311 335 V C -2.135 174.137 176.094 0.296 0.000 1.104 335 V CA -1.187 61.232 62.300 0.199 0.000 0.954 335 V CB 2.324 34.175 31.823 0.047 0.000 1.022 335 V HN 0.341 nan 8.190 nan 0.000 0.427 336 Y N 4.163 124.546 120.300 0.138 0.000 2.361 336 Y HA 0.687 5.240 4.550 0.004 0.000 0.328 336 Y C -0.527 175.309 175.900 -0.106 0.000 1.044 336 Y CA -0.203 57.941 58.100 0.074 0.000 1.085 336 Y CB 2.089 40.510 38.460 -0.065 0.000 1.194 336 Y HN 0.650 nan 8.280 nan 0.000 0.438 337 S N 4.087 119.281 115.700 -0.843 0.000 2.472 337 S HA 0.777 5.249 4.470 0.004 0.000 0.303 337 S C 0.122 173.977 174.600 -1.243 0.000 1.099 337 S CA -0.021 57.520 58.200 -1.098 0.000 1.077 337 S CB 0.725 63.062 63.200 -1.438 0.000 1.031 337 S HN 1.113 nan 8.310 nan 0.000 0.487 338 G N 2.389 110.484 108.800 -1.176 0.000 2.563 338 G HA2 0.412 4.375 3.960 0.004 0.000 0.283 338 G HA3 0.412 4.375 3.960 0.004 0.000 0.283 338 G C -0.810 173.840 174.900 -0.416 0.000 1.309 338 G CA -0.521 44.048 45.100 -0.885 0.000 1.022 338 G HN 0.774 nan 8.290 nan 0.000 0.501 339 D N -1.204 119.145 120.400 -0.086 0.000 2.392 339 D HA 0.544 5.186 4.640 0.004 0.000 0.246 339 D C -0.972 175.240 176.300 -0.147 0.000 1.013 339 D CA -0.062 53.909 54.000 -0.049 0.000 0.993 339 D CB 1.840 42.649 40.800 0.016 0.000 1.219 339 D HN 0.161 nan 8.370 nan 0.000 0.538 340 F N -0.145 119.829 119.950 0.040 0.000 2.575 340 F HA 0.359 4.889 4.527 0.004 0.000 0.330 340 F C 0.650 176.408 175.800 -0.070 0.000 1.056 340 F CA -0.812 57.150 58.000 -0.063 0.000 0.964 340 F CB 1.603 40.528 39.000 -0.125 0.000 1.258 340 F HN -0.092 nan 8.300 nan 0.000 0.484 341 E N 1.292 121.554 120.200 0.104 0.000 2.288 341 E HA 0.395 4.747 4.350 0.004 0.000 0.268 341 E C -0.979 175.618 176.600 -0.005 0.000 0.885 341 E CA -0.654 55.763 56.400 0.029 0.000 0.767 341 E CB 2.932 32.623 29.700 -0.016 0.000 1.220 341 E HN 0.288 nan 8.360 nan 0.000 0.427 342 I N 2.025 122.579 120.570 -0.027 0.000 2.474 342 I HA 0.196 4.369 4.170 0.004 0.000 0.287 342 I C 0.087 176.179 176.117 -0.042 0.000 1.048 342 I CA -0.360 60.910 61.300 -0.051 0.000 1.383 342 I CB 1.024 38.994 38.000 -0.049 0.000 1.412 342 I HN 0.142 nan 8.210 nan 0.000 0.531 343 V N 5.411 125.298 119.914 -0.045 0.000 2.531 343 V HA 0.436 4.559 4.120 0.004 0.000 0.301 343 V C 0.223 176.303 176.094 -0.023 0.000 1.034 343 V CA -0.559 61.721 62.300 -0.033 0.000 0.865 343 V CB 2.209 34.011 31.823 -0.034 0.000 0.995 343 V HN 0.930 nan 8.190 nan 0.000 0.424 344 T N 0.870 115.419 114.554 -0.009 0.000 2.940 344 T HA 0.439 4.792 4.350 0.004 0.000 0.288 344 T C 0.816 175.517 174.700 0.001 0.000 1.045 344 T CA -0.476 61.627 62.100 0.005 0.000 1.018 344 T CB 1.760 70.664 68.868 0.059 0.000 1.151 344 T HN 0.733 nan 8.240 nan 0.000 0.529 345 K N 0.240 120.639 120.400 -0.002 0.000 2.442 345 K HA 0.208 4.531 4.320 0.004 0.000 0.198 345 K C 1.630 178.233 176.600 0.006 0.000 1.042 345 K CA 0.898 57.185 56.287 0.001 0.000 0.958 345 K CB -0.276 32.222 32.500 -0.004 0.000 0.766 345 K HN 0.532 nan 8.250 nan 0.000 0.474 346 A N 1.118 123.944 122.820 0.010 0.000 2.307 346 A HA 0.081 4.403 4.320 0.004 0.000 0.218 346 A C -0.459 177.123 177.584 -0.004 0.000 1.228 346 A CA -0.243 51.797 52.037 0.005 0.000 0.857 346 A CB -0.073 18.933 19.000 0.009 0.000 0.897 346 A HN 0.214 nan 8.150 nan 0.000 0.495 347 D N 1.285 121.683 120.400 -0.004 0.000 2.341 347 D HA 0.322 4.964 4.640 0.004 0.000 0.245 347 D C 0.716 177.012 176.300 -0.007 0.000 1.106 347 D CA 0.372 54.366 54.000 -0.010 0.000 0.905 347 D CB 1.242 42.035 40.800 -0.012 0.000 1.202 347 D HN 0.362 nan 8.370 nan 0.000 0.426 348 S N 1.678 117.373 115.700 -0.009 0.000 2.593 348 S HA 0.232 4.705 4.470 0.004 0.000 0.269 348 S C -1.868 172.731 174.600 -0.002 0.000 1.334 348 S CA -1.016 57.181 58.200 -0.005 0.000 1.015 348 S CB 1.290 64.486 63.200 -0.007 0.000 0.912 348 S HN 0.189 nan 8.310 nan 0.000 0.541 349 P HA -0.047 nan 4.420 nan 0.000 0.221 349 P C 0.863 178.165 177.300 0.004 0.000 1.145 349 P CA 0.966 64.070 63.100 0.006 0.000 0.795 349 P CB 0.042 31.748 31.700 0.009 0.000 0.775 350 E N -0.705 119.494 120.200 -0.000 0.000 2.047 350 E HA -0.165 4.187 4.350 0.004 0.000 0.191 350 E C 2.150 178.745 176.600 -0.008 0.000 0.987 350 E CA 1.027 57.425 56.400 -0.003 0.000 0.799 350 E CB -0.552 29.146 29.700 -0.004 0.000 0.752 350 E HN 0.022 nan 8.360 nan 0.000 0.449 351 R N 0.642 121.135 120.500 -0.012 0.000 2.073 351 R HA -0.070 4.273 4.340 0.004 0.000 0.234 351 R C 1.978 178.262 176.300 -0.026 0.000 1.134 351 R CA 1.247 57.336 56.100 -0.020 0.000 0.952 351 R CB -0.421 29.867 30.300 -0.020 0.000 0.850 351 R HN 0.126 nan 8.270 nan 0.000 0.433 352 I N 0.793 121.351 120.570 -0.020 0.000 2.113 352 I HA -0.201 3.971 4.170 0.004 0.000 0.238 352 I C 2.208 178.308 176.117 -0.028 0.000 1.070 352 I CA 1.487 62.773 61.300 -0.023 0.000 1.332 352 I CB -1.365 36.634 38.000 -0.002 0.000 1.044 352 I HN 0.269 nan 8.210 nan 0.000 0.402 353 E N 1.585 121.780 120.200 -0.008 0.000 2.097 353 E HA -0.207 4.145 4.350 0.004 0.000 0.196 353 E C 2.131 178.720 176.600 -0.019 0.000 1.000 353 E CA 2.012 58.412 56.400 -0.001 0.000 0.804 353 E CB -0.253 29.454 29.700 0.011 0.000 0.740 353 E HN 0.426 nan 8.360 nan 0.000 0.454 354 A N -0.072 122.733 122.820 -0.025 0.000 1.969 354 A HA -0.058 4.265 4.320 0.004 0.000 0.218 354 A C 2.312 179.859 177.584 -0.062 0.000 1.169 354 A CA 1.157 53.175 52.037 -0.032 0.000 0.635 354 A CB -0.502 18.484 19.000 -0.024 0.000 0.810 354 A HN 0.333 nan 8.150 nan 0.000 0.445 355 L N -0.731 120.441 121.223 -0.085 0.000 2.072 355 L HA -0.131 4.212 4.340 0.004 0.000 0.205 355 L C 2.423 179.144 176.870 -0.249 0.000 1.079 355 L CA 1.292 56.048 54.840 -0.140 0.000 0.752 355 L CB -0.366 41.616 42.059 -0.129 0.000 0.906 355 L HN 0.309 nan 8.230 nan 0.000 0.436 356 K N 0.291 120.543 120.400 -0.247 0.000 2.211 356 K HA -0.204 4.118 4.320 0.004 0.000 0.204 356 K C 1.980 178.448 176.600 -0.221 0.000 1.047 356 K CA 1.276 57.347 56.287 -0.361 0.000 0.935 356 K CB -0.060 32.404 32.500 -0.060 0.000 0.728 356 K HN 0.311 nan 8.250 nan 0.000 0.452 357 K N 0.110 120.450 120.400 -0.099 0.000 2.243 357 K HA -0.035 4.288 4.320 0.004 0.000 0.201 357 K C 2.123 178.704 176.600 -0.031 0.000 1.051 357 K CA 0.447 56.722 56.287 -0.020 0.000 0.970 357 K CB 0.110 32.612 32.500 0.003 0.000 0.755 357 K HN 0.021 nan 8.250 nan 0.000 0.465 358 R N 0.799 121.249 120.500 -0.085 0.000 2.055 358 R HA -0.033 4.309 4.340 0.004 0.000 0.228 358 R C 2.240 178.471 176.300 -0.115 0.000 1.143 358 R CA 1.433 57.486 56.100 -0.079 0.000 0.945 358 R CB -0.211 30.035 30.300 -0.089 0.000 0.841 358 R HN 0.155 nan 8.270 nan 0.000 0.429 359 A N 0.049 122.702 122.820 -0.278 0.000 1.902 359 A HA -0.089 4.233 4.320 0.004 0.000 0.217 359 A C 1.316 178.832 177.584 -0.114 0.000 1.181 359 A CA 1.097 52.909 52.037 -0.375 0.000 0.623 359 A CB -0.364 18.127 19.000 -0.848 0.000 0.818 359 A HN 0.421 nan 8.150 nan 0.000 0.443 360 F N -0.232 119.737 119.950 0.031 0.000 2.850 360 F HA 0.187 4.716 4.527 0.004 0.000 0.306 360 F C 1.725 177.579 175.800 0.090 0.000 1.162 360 F CA -0.379 57.653 58.000 0.053 0.000 1.327 360 F CB 0.276 39.304 39.000 0.047 0.000 0.953 360 F HN 0.235 nan 8.300 nan 0.000 0.507 361 R N -0.937 119.696 120.500 0.221 0.000 2.127 361 R HA -0.206 4.137 4.340 0.004 0.000 0.238 361 R C 0.854 177.401 176.300 0.413 0.000 1.134 361 R CA 1.748 57.990 56.100 0.238 0.000 0.975 361 R CB -0.624 29.774 30.300 0.163 0.000 0.865 361 R HN 0.253 nan 8.270 nan 0.000 0.447 362 Y N 1.200 121.565 120.300 0.108 0.000 2.353 362 Y HA 0.121 4.674 4.550 0.004 0.000 0.294 362 Y C 2.917 178.868 175.900 0.085 0.000 1.135 362 Y CA 0.294 58.446 58.100 0.086 0.000 1.176 362 Y CB -0.524 37.982 38.460 0.077 0.000 1.124 362 Y HN 0.200 nan 8.280 nan 0.000 0.537 363 S N -0.446 115.418 115.700 0.273 0.000 2.399 363 S HA -0.153 4.319 4.470 0.004 0.000 0.231 363 S C 1.355 176.006 174.600 0.085 0.000 1.022 363 S CA 1.635 59.923 58.200 0.146 0.000 0.983 363 S CB -0.328 62.926 63.200 0.089 0.000 0.803 363 S HN 0.252 nan 8.310 nan 0.000 0.480 364 D N 1.740 122.225 120.400 0.142 0.000 2.347 364 D HA 0.213 4.855 4.640 0.004 0.000 0.215 364 D C 0.484 176.832 176.300 0.081 0.000 0.976 364 D CA 0.351 54.415 54.000 0.105 0.000 0.884 364 D CB -0.057 40.860 40.800 0.194 0.000 0.915 364 D HN 0.441 nan 8.370 nan 0.000 0.526 365 N N 0.000 118.751 118.700 0.086 0.000 1.763 365 N HA 0.000 4.742 4.740 0.004 0.000 0.220 365 N CA 0.000 53.075 53.050 0.042 0.000 0.885 365 N CB 0.000 38.517 38.487 0.050 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667