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 3dsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFAHLADIH LGYEQFHKPQ REEEFAEAFK NALEIAVQEN VDFILIAGDL DATA SEQUENCE FHSSRPSPGT LKKAIALLQI PKEHSIPVFA IEGNSDRTQR GPSVLNLLED DATA SEQUENCE FGLVYVIGMR KEKVENEYLT SERLGNGEYL VKGVYKDLEI HGMKYMSSAW DATA SEQUENCE FEANKEILKR LFRPTDNAIL MLHQGVREVS EARGEDYFEI GLGDLPEGYL DATA SEQUENCE YYALGHIHKR YETSYSGSPV VYPGSLERWD FGDYEVRYEW DGIKFKERYG DATA SEQUENCE VNKGFYIVED FKPRFVEIKV RPFIDVKIKG SEEEIRKAIK RLIPLIPKNA DATA SEQUENCE YVRLNIGWRK PFDLTEIKEL LNVEYLKIDT WRI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.202 176.300 -0.163 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 K N 4.791 125.082 120.400 -0.182 0.000 2.471 2 K HA 0.770 5.116 4.320 0.045 0.000 0.252 2 K C -2.000 174.353 176.600 -0.412 0.000 0.938 2 K CA -0.511 55.597 56.287 -0.298 0.000 0.796 2 K CB 1.447 33.820 32.500 -0.212 0.000 1.161 2 K HN 0.564 nan 8.250 nan 0.000 0.425 3 F N 0.744 120.304 119.950 -0.650 0.000 2.613 3 F HA 0.795 5.348 4.527 0.044 0.000 0.314 3 F C -0.925 174.684 175.800 -0.319 0.000 1.075 3 F CA -1.317 56.228 58.000 -0.758 0.000 0.945 3 F CB 1.172 39.312 39.000 -1.433 0.000 1.310 3 F HN 0.402 nan 8.300 nan 0.000 0.467 4 A N 1.118 123.958 122.820 0.032 0.000 2.310 4 A HA 0.457 4.804 4.320 0.045 0.000 0.299 4 A C -1.394 176.460 177.584 0.450 0.000 1.147 4 A CA -0.451 51.714 52.037 0.214 0.000 0.818 4 A CB 0.143 19.257 19.000 0.189 0.000 1.096 4 A HN 1.056 nan 8.150 nan 0.000 0.495 5 H N 2.888 122.193 119.070 0.392 0.000 2.800 5 H HA 0.632 5.214 4.556 0.044 0.000 0.322 5 H C -1.415 174.178 175.328 0.441 0.000 0.979 5 H CA -0.694 55.624 56.048 0.450 0.000 1.277 5 H CB 0.520 30.589 29.762 0.510 0.000 1.484 5 H HN 0.601 nan 8.280 nan 0.000 0.512 6 L N 3.625 125.135 121.223 0.477 0.000 2.279 6 L HA 0.931 5.298 4.340 0.045 0.000 0.262 6 L C -0.608 176.426 176.870 0.273 0.000 1.019 6 L CA -1.109 53.896 54.840 0.275 0.000 0.823 6 L CB 2.007 44.171 42.059 0.176 0.000 1.358 6 L HN 0.698 nan 8.230 nan 0.000 0.432 7 A N -0.461 122.462 122.820 0.172 0.000 2.583 7 A HA 0.510 4.856 4.320 0.045 0.000 0.292 7 A C -1.376 176.256 177.584 0.080 0.000 1.045 7 A CA -0.483 51.658 52.037 0.173 0.000 0.672 7 A CB 1.179 20.327 19.000 0.247 0.000 1.283 7 A HN 0.800 nan 8.150 nan 0.000 0.419 8 D N 0.346 120.779 120.400 0.054 0.000 2.699 8 D HA -0.152 4.514 4.640 0.045 0.000 0.239 8 D C 0.957 177.277 176.300 0.032 0.000 1.136 8 D CA 0.997 54.998 54.000 0.002 0.000 0.668 8 D CB -0.788 39.950 40.800 -0.103 0.000 1.060 8 D HN 0.471 nan 8.370 nan 0.000 0.429 9 I N -0.223 120.277 120.570 -0.116 0.000 2.286 9 I HA -0.144 4.053 4.170 0.045 0.000 0.245 9 I C 1.405 177.562 176.117 0.066 0.000 1.104 9 I CA 1.319 62.545 61.300 -0.124 0.000 1.397 9 I CB -0.668 36.997 38.000 -0.558 0.000 1.072 9 I HN 0.380 nan 8.210 nan 0.000 0.417 10 H N 0.802 119.799 119.070 -0.122 0.000 2.826 10 H HA -0.093 4.489 4.556 0.044 0.000 0.306 10 H C 0.369 175.629 175.328 -0.113 0.000 1.235 10 H CA 0.033 56.047 56.048 -0.057 0.000 1.150 10 H CB -1.839 27.934 29.762 0.019 0.000 1.409 10 H HN 0.246 nan 8.280 nan 0.000 0.420 11 L N 0.232 121.362 121.223 -0.156 0.000 2.559 11 L HA 0.045 4.412 4.340 0.045 0.000 0.282 11 L C 1.648 178.565 176.870 0.079 0.000 1.232 11 L CA 1.522 56.304 54.840 -0.097 0.000 0.885 11 L CB 0.403 42.252 42.059 -0.351 0.000 1.131 11 L HN 0.692 nan 8.230 nan 0.000 0.498 12 G N 2.191 111.048 108.800 0.094 0.000 2.175 12 G HA2 -0.335 3.651 3.960 0.045 0.000 0.244 12 G HA3 -0.335 3.651 3.960 0.045 0.000 0.244 12 G C 0.103 175.055 174.900 0.086 0.000 0.982 12 G CA -0.259 44.920 45.100 0.132 0.000 0.641 12 G HN 0.663 nan 8.290 nan 0.000 0.527 13 Y N 2.043 122.162 120.300 -0.302 0.000 2.637 13 Y HA 0.369 4.946 4.550 0.045 0.000 0.350 13 Y C 0.539 176.158 175.900 -0.470 0.000 1.069 13 Y CA -0.384 57.309 58.100 -0.679 0.000 1.397 13 Y CB 0.340 38.045 38.460 -1.258 0.000 1.163 13 Y HN 0.226 nan 8.280 nan 0.000 0.527 14 E N 6.796 126.915 120.200 -0.136 0.000 1.892 14 E HA -0.040 4.337 4.350 0.045 0.000 0.271 14 E C -0.384 175.900 176.600 -0.526 0.000 1.146 14 E CA -0.208 56.063 56.400 -0.215 0.000 1.096 14 E CB 0.396 30.093 29.700 -0.006 0.000 1.155 14 E HN 0.664 nan 8.360 nan 0.000 0.458 15 Q N 1.738 120.911 119.800 -1.045 0.000 2.289 15 Q HA -0.038 4.328 4.340 0.045 0.000 0.273 15 Q C -0.447 175.024 176.000 -0.881 0.000 1.029 15 Q CA 0.131 55.017 55.803 -1.528 0.000 0.896 15 Q CB 0.107 27.875 28.738 -1.615 0.000 1.182 15 Q HN 0.556 nan 8.270 nan 0.000 0.385 16 F N 3.439 123.067 119.950 -0.536 0.000 3.090 16 F HA -0.313 4.240 4.527 0.044 0.000 0.282 16 F C 0.171 175.782 175.800 -0.315 0.000 0.923 16 F CA 0.371 58.083 58.000 -0.481 0.000 0.977 16 F CB -2.059 36.494 39.000 -0.744 0.000 0.954 16 F HN 0.849 nan 8.300 nan 0.000 0.695 17 H N -2.076 116.982 119.070 -0.019 0.000 2.776 17 H HA -0.171 4.412 4.556 0.045 0.000 0.300 17 H C 0.384 175.719 175.328 0.011 0.000 1.161 17 H CA 1.227 57.281 56.048 0.009 0.000 1.147 17 H CB -0.812 28.986 29.762 0.061 0.000 1.366 17 H HN 0.473 nan 8.280 nan 0.000 0.397 18 K N 0.678 121.107 120.400 0.048 0.000 2.316 18 K HA 0.180 4.527 4.320 0.045 0.000 0.267 18 K C -1.745 174.879 176.600 0.040 0.000 1.025 18 K CA -1.757 54.571 56.287 0.068 0.000 0.896 18 K CB 1.787 34.351 32.500 0.107 0.000 1.124 18 K HN -0.036 nan 8.250 nan 0.000 0.451 19 P HA -0.236 nan 4.420 nan 0.000 0.217 19 P C 1.275 178.609 177.300 0.056 0.000 1.148 19 P CA 1.236 64.368 63.100 0.052 0.000 0.834 19 P CB 0.353 32.087 31.700 0.057 0.000 0.783 20 Q N -0.795 119.048 119.800 0.072 0.000 2.170 20 Q HA -0.194 4.173 4.340 0.045 0.000 0.203 20 Q C 2.066 178.104 176.000 0.064 0.000 0.976 20 Q CA 1.139 56.987 55.803 0.075 0.000 0.858 20 Q CB -0.077 28.723 28.738 0.104 0.000 0.907 20 Q HN 0.037 nan 8.270 nan 0.000 0.433 21 R N 0.691 121.225 120.500 0.056 0.000 2.066 21 R HA -0.158 4.209 4.340 0.045 0.000 0.232 21 R C 2.077 178.477 176.300 0.166 0.000 1.131 21 R CA 1.686 57.813 56.100 0.046 0.000 0.955 21 R CB -0.753 29.515 30.300 -0.053 0.000 0.851 21 R HN 0.514 nan 8.270 nan 0.000 0.432 22 E N 1.373 121.616 120.200 0.071 0.000 2.086 22 E HA -0.252 4.125 4.350 0.045 0.000 0.205 22 E C 1.618 178.308 176.600 0.151 0.000 1.027 22 E CA 2.040 58.496 56.400 0.094 0.000 0.830 22 E CB -0.019 29.709 29.700 0.046 0.000 0.751 22 E HN 0.447 nan 8.360 nan 0.000 0.456 23 E N 0.030 120.292 120.200 0.102 0.000 2.110 23 E HA -0.210 4.166 4.350 0.045 0.000 0.193 23 E C 2.187 178.835 176.600 0.080 0.000 0.988 23 E CA 1.297 57.748 56.400 0.085 0.000 0.804 23 E CB -0.097 29.638 29.700 0.059 0.000 0.745 23 E HN 0.447 nan 8.360 nan 0.000 0.458 24 E N -0.039 120.197 120.200 0.059 0.000 2.150 24 E HA -0.131 4.246 4.350 0.045 0.000 0.193 24 E C 1.749 178.313 176.600 -0.060 0.000 0.985 24 E CA 0.589 56.972 56.400 -0.030 0.000 0.814 24 E CB -0.083 29.548 29.700 -0.116 0.000 0.752 24 E HN 0.213 nan 8.360 nan 0.000 0.466 25 F N 0.977 120.909 119.950 -0.029 0.000 2.171 25 F HA -0.172 4.382 4.527 0.044 0.000 0.300 25 F C 2.417 178.233 175.800 0.028 0.000 1.090 25 F CA 1.121 59.118 58.000 -0.004 0.000 1.293 25 F CB -0.293 38.714 39.000 0.011 0.000 1.013 25 F HN 0.017 nan 8.300 nan 0.000 0.486 26 A N -0.411 122.538 122.820 0.215 0.000 1.898 26 A HA -0.213 4.134 4.320 0.045 0.000 0.216 26 A C 2.028 179.695 177.584 0.137 0.000 1.181 26 A CA 1.844 53.985 52.037 0.174 0.000 0.620 26 A CB -0.686 18.395 19.000 0.134 0.000 0.819 26 A HN 0.344 nan 8.150 nan 0.000 0.442 27 E N 0.309 120.554 120.200 0.075 0.000 2.107 27 E HA 0.006 4.383 4.350 0.045 0.000 0.191 27 E C 1.947 178.553 176.600 0.010 0.000 0.982 27 E CA 1.395 57.811 56.400 0.027 0.000 0.809 27 E CB -0.438 29.264 29.700 0.004 0.000 0.756 27 E HN 0.440 nan 8.360 nan 0.000 0.459 28 A N 0.191 123.014 122.820 0.005 0.000 1.908 28 A HA -0.170 4.177 4.320 0.045 0.000 0.218 28 A C 2.282 179.903 177.584 0.062 0.000 1.181 28 A CA 1.500 53.535 52.037 -0.004 0.000 0.627 28 A CB -1.068 17.894 19.000 -0.063 0.000 0.818 28 A HN 0.520 nan 8.150 nan 0.000 0.445 29 F N 0.269 120.174 119.950 -0.075 0.000 2.113 29 F HA -0.154 4.400 4.527 0.045 0.000 0.297 29 F C 2.364 178.094 175.800 -0.117 0.000 1.103 29 F CA 1.878 59.815 58.000 -0.105 0.000 1.248 29 F CB -0.055 38.897 39.000 -0.081 0.000 0.999 29 F HN 0.212 nan 8.300 nan 0.000 0.475 30 K N 0.533 120.867 120.400 -0.109 0.000 2.034 30 K HA -0.273 4.074 4.320 0.045 0.000 0.214 30 K C 1.776 178.266 176.600 -0.183 0.000 1.051 30 K CA 2.088 58.260 56.287 -0.191 0.000 0.931 30 K CB -0.290 32.164 32.500 -0.078 0.000 0.715 30 K HN 0.253 nan 8.250 nan 0.000 0.446 31 N N 0.572 119.205 118.700 -0.112 0.000 2.104 31 N HA -0.167 4.600 4.740 0.045 0.000 0.190 31 N C 1.725 177.160 175.510 -0.125 0.000 1.024 31 N CA 1.485 54.480 53.050 -0.092 0.000 0.853 31 N CB -0.526 37.932 38.487 -0.047 0.000 1.008 31 N HN 0.351 nan 8.380 nan 0.000 0.424 32 A N 1.307 124.004 122.820 -0.204 0.000 1.908 32 A HA -0.074 4.273 4.320 0.045 0.000 0.218 32 A C 2.426 179.719 177.584 -0.486 0.000 1.181 32 A CA 1.012 52.765 52.037 -0.472 0.000 0.627 32 A CB -0.771 17.799 19.000 -0.716 0.000 0.818 32 A HN 0.221 nan 8.150 nan 0.000 0.445 33 L N -0.963 119.987 121.223 -0.456 0.000 2.056 33 L HA -0.191 4.176 4.340 0.045 0.000 0.207 33 L C 2.595 179.312 176.870 -0.256 0.000 1.078 33 L CA 1.624 56.219 54.840 -0.407 0.000 0.749 33 L CB -0.552 41.195 42.059 -0.521 0.000 0.901 33 L HN 0.464 nan 8.230 nan 0.000 0.433 34 E N 0.204 120.280 120.200 -0.207 0.000 2.106 34 E HA -0.196 4.181 4.350 0.045 0.000 0.192 34 E C 2.252 178.785 176.600 -0.112 0.000 0.984 34 E CA 1.043 57.357 56.400 -0.144 0.000 0.806 34 E CB -0.051 29.584 29.700 -0.108 0.000 0.750 34 E HN 0.458 nan 8.360 nan 0.000 0.458 35 I N 1.117 121.646 120.570 -0.068 0.000 2.226 35 I HA -0.277 3.920 4.170 0.045 0.000 0.245 35 I C 2.525 178.645 176.117 0.006 0.000 1.100 35 I CA 0.981 62.286 61.300 0.008 0.000 1.374 35 I CB -0.294 37.795 38.000 0.148 0.000 1.057 35 I HN 0.084 nan 8.210 nan 0.000 0.413 36 A N 0.382 123.195 122.820 -0.012 0.000 1.908 36 A HA -0.182 4.165 4.320 0.045 0.000 0.218 36 A C 2.450 179.973 177.584 -0.101 0.000 1.181 36 A CA 2.049 54.065 52.037 -0.035 0.000 0.627 36 A CB -1.039 17.905 19.000 -0.093 0.000 0.818 36 A HN 0.249 nan 8.150 nan 0.000 0.445 37 V N -0.191 119.624 119.914 -0.165 0.000 2.261 37 V HA -0.335 3.812 4.120 0.045 0.000 0.246 37 V C 2.636 178.602 176.094 -0.213 0.000 1.047 37 V CA 2.328 64.468 62.300 -0.267 0.000 1.015 37 V CB -1.010 30.547 31.823 -0.443 0.000 0.642 37 V HN 0.669 nan 8.190 nan 0.000 0.446 38 Q N -0.423 119.283 119.800 -0.157 0.000 2.181 38 Q HA -0.215 4.152 4.340 0.045 0.000 0.205 38 Q C 2.082 178.031 176.000 -0.086 0.000 0.980 38 Q CA 1.430 57.168 55.803 -0.108 0.000 0.862 38 Q CB -0.170 28.519 28.738 -0.081 0.000 0.905 38 Q HN 0.597 nan 8.270 nan 0.000 0.429 39 E N 0.461 120.614 120.200 -0.078 0.000 2.511 39 E HA -0.087 4.290 4.350 0.045 0.000 0.196 39 E C 0.065 176.618 176.600 -0.077 0.000 1.066 39 E CA 0.003 56.359 56.400 -0.074 0.000 0.871 39 E CB -0.244 29.416 29.700 -0.066 0.000 0.863 39 E HN 0.408 nan 8.360 nan 0.000 0.520 40 N N 0.803 119.454 118.700 -0.083 0.000 2.735 40 N HA -0.180 4.587 4.740 0.045 0.000 0.248 40 N C 0.111 175.585 175.510 -0.061 0.000 1.083 40 N CA 0.286 53.297 53.050 -0.065 0.000 0.703 40 N CB -1.209 37.253 38.487 -0.042 0.000 1.005 40 N HN 0.032 nan 8.380 nan 0.000 0.550 41 V N -2.079 117.785 119.914 -0.084 0.000 2.963 41 V HA 0.134 4.281 4.120 0.045 0.000 0.306 41 V C 1.368 177.405 176.094 -0.095 0.000 1.077 41 V CA 0.357 62.585 62.300 -0.119 0.000 1.124 41 V CB 1.210 32.950 31.823 -0.139 0.000 0.987 41 V HN 0.085 nan 8.190 nan 0.000 0.487 42 D N 2.197 122.499 120.400 -0.163 0.000 2.213 42 D HA 0.170 4.837 4.640 0.045 0.000 0.205 42 D C 0.260 176.478 176.300 -0.136 0.000 0.961 42 D CA 1.809 55.736 54.000 -0.120 0.000 0.853 42 D CB 0.189 40.886 40.800 -0.172 0.000 0.967 42 D HN 0.769 nan 8.370 nan 0.000 0.496 43 F N -1.404 118.429 119.950 -0.195 0.000 2.773 43 F HA 0.524 5.077 4.527 0.044 0.000 0.314 43 F C -1.733 174.097 175.800 0.050 0.000 1.160 43 F CA -1.389 56.547 58.000 -0.105 0.000 0.920 43 F CB 1.057 39.992 39.000 -0.108 0.000 1.323 43 F HN -0.394 nan 8.300 nan 0.000 0.457 44 I N 2.763 123.533 120.570 0.334 0.000 2.545 44 I HA 0.459 4.655 4.170 0.045 0.000 0.292 44 I C -1.152 175.219 176.117 0.423 0.000 1.040 44 I CA -0.859 60.603 61.300 0.269 0.000 1.068 44 I CB 2.124 40.199 38.000 0.126 0.000 1.251 44 I HN 0.485 nan 8.210 nan 0.000 0.424 45 L N 6.695 128.163 121.223 0.409 0.000 2.307 45 L HA 0.584 4.950 4.340 0.045 0.000 0.284 45 L C -0.603 176.474 176.870 0.345 0.000 1.023 45 L CA -0.624 54.439 54.840 0.371 0.000 0.810 45 L CB 1.852 44.080 42.059 0.282 0.000 1.231 45 L HN 0.455 nan 8.230 nan 0.000 0.423 46 I N 3.000 123.737 120.570 0.278 0.000 2.437 46 I HA 0.275 4.472 4.170 0.045 0.000 0.279 46 I C 0.488 176.737 176.117 0.220 0.000 1.028 46 I CA -0.339 61.102 61.300 0.234 0.000 1.142 46 I CB 1.823 39.908 38.000 0.142 0.000 1.266 46 I HN 0.662 nan 8.210 nan 0.000 0.461 47 A N 5.506 128.503 122.820 0.295 0.000 3.033 47 A HA 0.617 4.963 4.320 0.045 0.000 0.250 47 A C 0.954 178.744 177.584 0.343 0.000 1.633 47 A CA 0.340 52.556 52.037 0.299 0.000 1.290 47 A CB -0.982 18.244 19.000 0.377 0.000 1.048 47 A HN 1.084 nan 8.150 nan 0.000 0.648 48 G N -0.073 108.824 108.800 0.162 0.000 2.690 48 G HA2 0.178 4.165 3.960 0.045 0.000 0.686 48 G HA3 0.178 4.165 3.960 0.045 0.000 0.686 48 G C -0.343 174.461 174.900 -0.160 0.000 1.277 48 G CA -0.303 44.761 45.100 -0.061 0.000 0.799 48 G HN 0.847 nan 8.290 nan 0.000 0.613 49 D N -1.472 118.713 120.400 -0.358 0.000 2.699 49 D HA -0.171 4.496 4.640 0.045 0.000 0.239 49 D C 1.612 177.667 176.300 -0.407 0.000 1.136 49 D CA 1.247 54.997 54.000 -0.418 0.000 0.668 49 D CB -0.875 39.652 40.800 -0.455 0.000 1.060 49 D HN 1.030 nan 8.370 nan 0.000 0.429 50 L N -0.953 120.091 121.223 -0.297 0.000 2.046 50 L HA 0.055 4.422 4.340 0.045 0.000 0.208 50 L C 0.534 177.019 176.870 -0.642 0.000 1.077 50 L CA 1.817 56.376 54.840 -0.469 0.000 0.747 50 L CB -0.063 41.772 42.059 -0.374 0.000 0.896 50 L HN 0.123 nan 8.230 nan 0.000 0.432 51 F N -1.901 117.898 119.950 -0.252 0.000 2.458 51 F HA 0.252 4.806 4.527 0.044 0.000 0.330 51 F C 1.464 177.137 175.800 -0.210 0.000 1.082 51 F CA -0.390 57.506 58.000 -0.174 0.000 0.995 51 F CB 1.055 39.989 39.000 -0.110 0.000 1.170 51 F HN -0.054 nan 8.300 nan 0.000 0.478 52 H N 0.248 119.318 119.070 0.001 0.000 2.428 52 H HA 0.048 4.631 4.556 0.044 0.000 0.296 52 H C 0.646 175.993 175.328 0.032 0.000 1.062 52 H CA 1.267 57.338 56.048 0.038 0.000 1.350 52 H CB 0.348 30.140 29.762 0.051 0.000 1.403 52 H HN 0.373 nan 8.280 nan 0.000 0.533 53 S N -1.343 114.372 115.700 0.025 0.000 2.568 53 S HA 0.308 4.805 4.470 0.045 0.000 0.302 53 S C 1.124 175.690 174.600 -0.056 0.000 1.082 53 S CA -0.213 57.954 58.200 -0.055 0.000 1.009 53 S CB 1.339 64.550 63.200 0.019 0.000 1.069 53 S HN 0.440 nan 8.310 nan 0.000 0.500 54 S N 2.842 118.490 115.700 -0.086 0.000 2.561 54 S HA 0.139 4.636 4.470 0.045 0.000 0.225 54 S C 0.836 175.368 174.600 -0.112 0.000 0.977 54 S CA 0.172 58.313 58.200 -0.098 0.000 0.926 54 S CB -0.248 62.902 63.200 -0.084 0.000 0.769 54 S HN 0.683 nan 8.310 nan 0.000 0.533 55 R N 2.104 122.550 120.500 -0.090 0.000 2.681 55 R HA 0.352 4.719 4.340 0.045 0.000 0.277 55 R C -2.841 173.418 176.300 -0.068 0.000 1.563 55 R CA -1.768 54.282 56.100 -0.084 0.000 1.673 55 R CB 0.735 31.005 30.300 -0.050 0.000 1.258 55 R HN 0.287 nan 8.270 nan 0.000 0.650 56 P HA 0.016 nan 4.420 nan 0.000 0.271 56 P C -0.267 177.021 177.300 -0.021 0.000 1.233 56 P CA -0.078 62.995 63.100 -0.045 0.000 0.789 56 P CB 0.920 32.543 31.700 -0.129 0.000 0.951 57 S N 0.302 116.024 115.700 0.037 0.000 2.603 57 S HA 0.221 4.718 4.470 0.045 0.000 0.268 57 S C -1.722 172.898 174.600 0.035 0.000 1.317 57 S CA -0.854 57.368 58.200 0.037 0.000 1.012 57 S CB 0.115 63.349 63.200 0.057 0.000 0.926 57 S HN 0.225 nan 8.310 nan 0.000 0.539 58 P HA 0.036 nan 4.420 nan 0.000 0.216 58 P C 1.706 179.034 177.300 0.046 0.000 1.150 58 P CA 1.540 64.657 63.100 0.029 0.000 0.837 58 P CB -0.467 31.245 31.700 0.020 0.000 0.786 59 G N -0.832 107.999 108.800 0.052 0.000 2.421 59 G HA2 -0.243 3.744 3.960 0.045 0.000 0.216 59 G HA3 -0.243 3.744 3.960 0.045 0.000 0.216 59 G C 1.465 176.421 174.900 0.094 0.000 1.171 59 G CA 1.500 46.637 45.100 0.062 0.000 0.775 59 G HN 0.179 nan 8.290 nan 0.000 0.543 60 T N 1.499 116.124 114.554 0.119 0.000 2.746 60 T HA -0.039 4.338 4.350 0.045 0.000 0.267 60 T C 2.440 177.295 174.700 0.258 0.000 1.039 60 T CA 0.985 63.199 62.100 0.189 0.000 1.142 60 T CB -0.214 68.794 68.868 0.232 0.000 0.866 60 T HN 0.160 nan 8.240 nan 0.000 0.444 61 L N 0.604 121.939 121.223 0.187 0.000 2.017 61 L HA -0.116 4.250 4.340 0.045 0.000 0.208 61 L C 2.721 179.688 176.870 0.161 0.000 1.073 61 L CA 1.450 56.397 54.840 0.179 0.000 0.745 61 L CB -0.537 41.561 42.059 0.064 0.000 0.894 61 L HN 0.202 nan 8.230 nan 0.000 0.432 62 K N 0.136 120.594 120.400 0.098 0.000 2.044 62 K HA -0.238 4.108 4.320 0.045 0.000 0.210 62 K C 2.382 179.030 176.600 0.080 0.000 1.049 62 K CA 1.428 57.751 56.287 0.060 0.000 0.927 62 K CB 0.034 32.558 32.500 0.039 0.000 0.713 62 K HN -0.017 nan 8.250 nan 0.000 0.443 63 K N 0.385 120.848 120.400 0.106 0.000 2.026 63 K HA -0.085 4.262 4.320 0.045 0.000 0.208 63 K C 1.983 178.663 176.600 0.132 0.000 1.048 63 K CA 1.485 57.836 56.287 0.106 0.000 0.929 63 K CB -0.431 32.136 32.500 0.113 0.000 0.713 63 K HN 0.262 nan 8.250 nan 0.000 0.439 64 A N 1.040 123.974 122.820 0.190 0.000 1.908 64 A HA -0.155 4.192 4.320 0.045 0.000 0.218 64 A C 2.356 180.055 177.584 0.192 0.000 1.181 64 A CA 1.519 53.688 52.037 0.221 0.000 0.627 64 A CB -0.556 18.669 19.000 0.376 0.000 0.818 64 A HN 0.288 nan 8.150 nan 0.000 0.445 65 I N -0.374 120.292 120.570 0.160 0.000 2.179 65 I HA -0.275 3.921 4.170 0.045 0.000 0.242 65 I C 2.984 179.130 176.117 0.049 0.000 1.088 65 I CA 1.062 62.422 61.300 0.099 0.000 1.357 65 I CB -0.288 37.729 38.000 0.027 0.000 1.051 65 I HN 0.358 nan 8.210 nan 0.000 0.409 66 A N 0.794 123.636 122.820 0.037 0.000 1.883 66 A HA -0.183 4.164 4.320 0.045 0.000 0.217 66 A C 2.288 179.875 177.584 0.004 0.000 1.186 66 A CA 1.539 53.584 52.037 0.013 0.000 0.624 66 A CB -0.923 18.086 19.000 0.014 0.000 0.822 66 A HN 0.390 nan 8.150 nan 0.000 0.444 67 L N -0.906 120.328 121.223 0.018 0.000 2.056 67 L HA -0.139 4.228 4.340 0.045 0.000 0.207 67 L C 2.407 179.225 176.870 -0.086 0.000 1.078 67 L CA 0.966 55.779 54.840 -0.045 0.000 0.749 67 L CB -0.518 41.535 42.059 -0.009 0.000 0.901 67 L HN 0.341 nan 8.230 nan 0.000 0.433 68 L N -0.571 120.652 121.223 -0.001 0.000 2.362 68 L HA -0.153 4.214 4.340 0.045 0.000 0.219 68 L C 2.644 179.502 176.870 -0.021 0.000 1.134 68 L CA 0.382 55.219 54.840 -0.005 0.000 0.807 68 L CB -0.415 41.687 42.059 0.071 0.000 0.927 68 L HN 0.333 nan 8.230 nan 0.000 0.447 69 Q N -0.022 119.768 119.800 -0.016 0.000 2.226 69 Q HA -0.161 4.206 4.340 0.045 0.000 0.204 69 Q C 2.268 178.258 176.000 -0.016 0.000 0.975 69 Q CA 1.426 57.218 55.803 -0.018 0.000 0.866 69 Q CB -0.196 28.530 28.738 -0.021 0.000 0.915 69 Q HN 0.576 nan 8.270 nan 0.000 0.440 70 I N 1.588 122.140 120.570 -0.029 0.000 2.099 70 I HA -0.246 3.951 4.170 0.045 0.000 0.239 70 I C -0.576 175.588 176.117 0.079 0.000 1.066 70 I CA 1.443 62.746 61.300 0.006 0.000 1.324 70 I CB -1.498 36.462 38.000 -0.067 0.000 1.037 70 I HN 0.153 nan 8.210 nan 0.000 0.401 71 P HA -0.177 nan 4.420 nan 0.000 0.219 71 P C 1.463 178.799 177.300 0.059 0.000 1.150 71 P CA 1.488 64.609 63.100 0.034 0.000 0.814 71 P CB -0.128 31.549 31.700 -0.037 0.000 0.787 72 K N 0.371 120.780 120.400 0.015 0.000 2.063 72 K HA -0.207 4.140 4.320 0.045 0.000 0.208 72 K C 2.139 178.738 176.600 -0.002 0.000 1.048 72 K CA 1.517 57.807 56.287 0.005 0.000 0.928 72 K CB -0.239 32.254 32.500 -0.011 0.000 0.713 72 K HN -0.102 nan 8.250 nan 0.000 0.442 73 E N -0.180 120.000 120.200 -0.033 0.000 2.147 73 E HA -0.199 4.177 4.350 0.045 0.000 0.199 73 E C 0.878 177.313 176.600 -0.275 0.000 1.005 73 E CA 1.697 57.995 56.400 -0.170 0.000 0.810 73 E CB -0.006 29.544 29.700 -0.250 0.000 0.736 73 E HN 0.449 nan 8.360 nan 0.000 0.460 74 H N -1.535 117.534 119.070 -0.001 0.000 2.520 74 H HA 0.365 4.948 4.556 0.045 0.000 0.284 74 H C -0.171 175.178 175.328 0.035 0.000 1.037 74 H CA 0.478 56.533 56.048 0.012 0.000 1.168 74 H CB 0.614 30.375 29.762 -0.000 0.000 1.497 74 H HN -0.066 nan 8.280 nan 0.000 0.547 75 S N 0.500 116.265 115.700 0.109 0.000 3.682 75 S HA -0.177 4.320 4.470 0.045 0.000 0.354 75 S C 0.022 174.700 174.600 0.129 0.000 1.034 75 S CA 0.313 58.583 58.200 0.117 0.000 1.084 75 S CB -1.789 61.491 63.200 0.135 0.000 0.903 75 S HN 0.403 nan 8.310 nan 0.000 0.470 76 I N 2.682 123.305 120.570 0.088 0.000 2.330 76 I HA 0.299 4.496 4.170 0.045 0.000 0.286 76 I C -1.834 174.266 176.117 -0.029 0.000 1.025 76 I CA -2.223 59.113 61.300 0.060 0.000 1.197 76 I CB 1.204 39.230 38.000 0.043 0.000 1.358 76 I HN -0.035 nan 8.210 nan 0.000 0.467 77 P HA 0.116 nan 4.420 nan 0.000 0.271 77 P C -0.655 176.468 177.300 -0.296 0.000 1.218 77 P CA -0.167 62.733 63.100 -0.334 0.000 0.780 77 P CB 1.402 32.598 31.700 -0.841 0.000 0.901 78 V N 3.742 123.465 119.914 -0.319 0.000 2.357 78 V HA 0.305 4.452 4.120 0.045 0.000 0.284 78 V C -0.059 175.870 176.094 -0.274 0.000 1.018 78 V CA -0.336 61.854 62.300 -0.183 0.000 0.841 78 V CB 0.117 31.903 31.823 -0.062 0.000 0.991 78 V HN 0.335 nan 8.190 nan 0.000 0.437 79 F N 3.267 123.309 119.950 0.152 0.000 2.408 79 F HA 0.805 5.359 4.527 0.045 0.000 0.344 79 F C 0.549 176.416 175.800 0.111 0.000 1.112 79 F CA -0.301 57.778 58.000 0.131 0.000 1.096 79 F CB 1.673 40.707 39.000 0.056 0.000 1.129 79 F HN 0.569 nan 8.300 nan 0.000 0.486 80 A N 3.816 126.793 122.820 0.262 0.000 2.539 80 A HA 0.899 5.246 4.320 0.045 0.000 0.296 80 A C -1.071 176.600 177.584 0.146 0.000 1.073 80 A CA -0.725 51.416 52.037 0.174 0.000 0.700 80 A CB 1.446 20.515 19.000 0.115 0.000 1.296 80 A HN 0.784 nan 8.150 nan 0.000 0.405 81 I N -1.793 118.845 120.570 0.113 0.000 2.892 81 I HA 0.687 4.883 4.170 0.045 0.000 0.306 81 I C -0.308 175.831 176.117 0.037 0.000 1.078 81 I CA -0.836 60.514 61.300 0.083 0.000 1.032 81 I CB 1.907 39.962 38.000 0.092 0.000 1.229 81 I HN 0.634 nan 8.210 nan 0.000 0.435 82 E N 2.071 122.277 120.200 0.010 0.000 2.360 82 E HA 0.444 4.820 4.350 0.045 0.000 0.269 82 E C 0.189 176.716 176.600 -0.122 0.000 1.022 82 E CA -0.166 56.205 56.400 -0.047 0.000 0.887 82 E CB 1.233 30.912 29.700 -0.035 0.000 0.990 82 E HN 0.833 nan 8.360 nan 0.000 0.426 83 G N 1.328 109.937 108.800 -0.319 0.000 2.671 83 G HA2 -0.013 3.974 3.960 0.045 0.000 0.275 83 G HA3 -0.013 3.974 3.960 0.045 0.000 0.275 83 G C 0.701 175.348 174.900 -0.421 0.000 1.368 83 G CA -0.448 44.209 45.100 -0.738 0.000 1.044 83 G HN 0.677 nan 8.290 nan 0.000 0.543 84 N N -0.652 117.700 118.700 -0.581 0.000 2.244 84 N HA -0.109 4.658 4.740 0.045 0.000 0.183 84 N C 1.775 177.104 175.510 -0.302 0.000 1.016 84 N CA 1.624 54.299 53.050 -0.624 0.000 0.866 84 N CB -0.205 37.600 38.487 -1.136 0.000 0.980 84 N HN 0.254 nan 8.380 nan 0.000 0.430 85 S N 1.032 116.577 115.700 -0.258 0.000 2.395 85 S HA -0.077 4.420 4.470 0.045 0.000 0.225 85 S C 0.912 175.405 174.600 -0.179 0.000 1.027 85 S CA 1.277 59.354 58.200 -0.205 0.000 0.965 85 S CB -0.077 63.002 63.200 -0.202 0.000 0.812 85 S HN 0.681 nan 8.310 nan 0.000 0.482 86 D N 0.968 121.267 120.400 -0.167 0.000 2.433 86 D HA 0.010 4.677 4.640 0.045 0.000 0.211 86 D C 0.532 176.780 176.300 -0.087 0.000 1.114 86 D CA -0.379 53.563 54.000 -0.097 0.000 0.837 86 D CB -0.350 40.446 40.800 -0.007 0.000 0.984 86 D HN 0.373 nan 8.370 nan 0.000 0.505 87 R N 0.923 121.368 120.500 -0.092 0.000 2.694 87 R HA 0.362 4.728 4.340 0.045 0.000 0.268 87 R C -0.173 176.092 176.300 -0.059 0.000 1.061 87 R CA -0.118 55.945 56.100 -0.062 0.000 1.133 87 R CB -0.204 30.075 30.300 -0.034 0.000 1.020 87 R HN 0.015 nan 8.270 nan 0.000 0.475 88 T N -1.067 113.454 114.554 -0.055 0.000 2.856 88 T HA 0.132 4.508 4.350 0.045 0.000 0.283 88 T C 0.725 175.398 174.700 -0.045 0.000 1.008 88 T CA -0.968 61.102 62.100 -0.051 0.000 0.997 88 T CB 2.127 70.962 68.868 -0.056 0.000 0.992 88 T HN 0.735 nan 8.240 nan 0.000 0.454 89 Q N 0.979 120.756 119.800 -0.038 0.000 1.967 89 Q HA -0.049 4.318 4.340 0.045 0.000 0.202 89 Q C 0.804 176.783 176.000 -0.035 0.000 0.985 89 Q CA 1.162 56.944 55.803 -0.035 0.000 0.839 89 Q CB 0.149 28.872 28.738 -0.025 0.000 0.906 89 Q HN 0.736 nan 8.270 nan 0.000 0.423 90 R N -1.085 119.397 120.500 -0.030 0.000 2.670 90 R HA 0.615 4.982 4.340 0.045 0.000 0.289 90 R C -0.277 176.005 176.300 -0.030 0.000 0.965 90 R CA 0.051 56.135 56.100 -0.027 0.000 0.899 90 R CB 1.723 32.011 30.300 -0.020 0.000 1.173 90 R HN 0.288 nan 8.270 nan 0.000 0.456 91 G N 1.922 110.705 108.800 -0.028 0.000 2.756 91 G HA2 -0.150 3.837 3.960 0.045 0.000 0.678 91 G HA3 -0.150 3.837 3.960 0.045 0.000 0.678 91 G C -2.762 172.115 174.900 -0.040 0.000 1.349 91 G CA -0.968 44.113 45.100 -0.031 0.000 0.847 91 G HN 0.545 nan 8.290 nan 0.000 0.548 92 P HA 0.436 nan 4.420 nan 0.000 0.271 92 P C 0.427 177.685 177.300 -0.071 0.000 1.218 92 P CA 0.300 63.365 63.100 -0.058 0.000 0.780 92 P CB 1.138 32.797 31.700 -0.069 0.000 0.901 93 S N 0.638 116.292 115.700 -0.075 0.000 2.713 93 S HA 0.179 4.675 4.470 0.045 0.000 0.277 93 S C 1.175 175.698 174.600 -0.127 0.000 1.168 93 S CA -0.515 57.630 58.200 -0.093 0.000 0.994 93 S CB 0.633 63.790 63.200 -0.072 0.000 1.054 93 S HN 0.235 nan 8.310 nan 0.000 0.555 94 V N 0.914 120.721 119.914 -0.179 0.000 2.490 94 V HA -0.083 4.064 4.120 0.045 0.000 0.250 94 V C 2.015 178.015 176.094 -0.156 0.000 1.061 94 V CA 1.679 63.822 62.300 -0.262 0.000 1.064 94 V CB -1.120 30.350 31.823 -0.588 0.000 0.670 94 V HN 0.799 nan 8.190 nan 0.000 0.461 95 L N 0.129 121.312 121.223 -0.066 0.000 2.046 95 L HA -0.210 4.157 4.340 0.045 0.000 0.208 95 L C 2.271 179.098 176.870 -0.071 0.000 1.077 95 L CA 2.451 57.286 54.840 -0.009 0.000 0.747 95 L CB -1.020 41.054 42.059 0.025 0.000 0.896 95 L HN 0.438 nan 8.230 nan 0.000 0.432 96 N N 0.092 118.738 118.700 -0.090 0.000 2.104 96 N HA -0.228 4.539 4.740 0.045 0.000 0.190 96 N C 1.765 177.149 175.510 -0.210 0.000 1.024 96 N CA 0.898 53.878 53.050 -0.116 0.000 0.853 96 N CB -0.176 38.255 38.487 -0.093 0.000 1.008 96 N HN 0.122 nan 8.380 nan 0.000 0.424 97 L N 1.204 122.280 121.223 -0.244 0.000 2.012 97 L HA -0.094 4.273 4.340 0.045 0.000 0.210 97 L C 1.748 178.222 176.870 -0.660 0.000 1.073 97 L CA 1.508 56.099 54.840 -0.416 0.000 0.748 97 L CB -0.515 41.383 42.059 -0.269 0.000 0.891 97 L HN 0.220 nan 8.230 nan 0.000 0.431 98 L N -0.665 120.373 121.223 -0.309 0.000 2.131 98 L HA -0.215 4.151 4.340 0.045 0.000 0.210 98 L C 2.566 179.303 176.870 -0.221 0.000 1.092 98 L CA 1.587 56.339 54.840 -0.146 0.000 0.759 98 L CB -0.636 41.457 42.059 0.057 0.000 0.903 98 L HN 0.468 nan 8.230 nan 0.000 0.435 99 E N 0.327 120.379 120.200 -0.246 0.000 2.106 99 E HA -0.240 4.137 4.350 0.045 0.000 0.192 99 E C 1.538 177.999 176.600 -0.232 0.000 0.984 99 E CA 1.240 57.497 56.400 -0.239 0.000 0.806 99 E CB 0.137 29.742 29.700 -0.158 0.000 0.750 99 E HN 0.417 nan 8.360 nan 0.000 0.458 100 D N -0.004 120.196 120.400 -0.332 0.000 2.190 100 D HA -0.178 4.489 4.640 0.045 0.000 0.200 100 D C 1.225 177.424 176.300 -0.169 0.000 0.992 100 D CA 0.950 54.764 54.000 -0.309 0.000 0.854 100 D CB -0.210 40.307 40.800 -0.472 0.000 0.936 100 D HN 0.297 nan 8.370 nan 0.000 0.462 101 F N -0.457 119.463 119.950 -0.050 0.000 2.797 101 F HA 0.305 4.859 4.527 0.045 0.000 0.302 101 F C 1.895 177.655 175.800 -0.067 0.000 1.130 101 F CA 0.087 58.060 58.000 -0.044 0.000 1.387 101 F CB -0.482 38.498 39.000 -0.034 0.000 1.107 101 F HN -0.033 nan 8.300 nan 0.000 0.577 102 G N 0.698 109.500 108.800 0.003 0.000 2.182 102 G HA2 -0.285 3.702 3.960 0.045 0.000 0.248 102 G HA3 -0.285 3.702 3.960 0.045 0.000 0.248 102 G C 0.785 175.585 174.900 -0.167 0.000 1.042 102 G CA 0.541 45.583 45.100 -0.097 0.000 0.775 102 G HN 0.462 nan 8.290 nan 0.000 0.501 103 L N -1.195 119.935 121.223 -0.155 0.000 2.537 103 L HA 0.419 4.786 4.340 0.045 0.000 0.224 103 L C 1.288 178.030 176.870 -0.213 0.000 1.065 103 L CA 0.868 55.640 54.840 -0.113 0.000 0.860 103 L CB 0.518 42.603 42.059 0.044 0.000 1.086 103 L HN 0.479 nan 8.230 nan 0.000 0.482 104 V N -4.794 114.928 119.914 -0.321 0.000 3.130 104 V HA 0.506 4.652 4.120 0.045 0.000 0.310 104 V C -1.597 174.140 176.094 -0.594 0.000 1.158 104 V CA -0.936 61.161 62.300 -0.338 0.000 1.029 104 V CB 1.863 33.626 31.823 -0.101 0.000 1.057 104 V HN -0.005 nan 8.190 nan 0.000 0.436 105 Y N 0.549 120.770 120.300 -0.131 0.000 2.328 105 Y HA 0.704 5.281 4.550 0.044 0.000 0.336 105 Y C 0.007 175.963 175.900 0.093 0.000 0.960 105 Y CA -0.952 57.131 58.100 -0.029 0.000 1.134 105 Y CB 2.200 40.621 38.460 -0.065 0.000 1.166 105 Y HN 0.542 nan 8.280 nan 0.000 0.464 106 V N 5.818 125.858 119.914 0.210 0.000 2.368 106 V HA 0.260 4.407 4.120 0.045 0.000 0.266 106 V C 0.231 176.433 176.094 0.179 0.000 1.045 106 V CA -0.606 61.788 62.300 0.157 0.000 0.899 106 V CB 0.286 32.156 31.823 0.079 0.000 1.006 106 V HN 0.628 nan 8.190 nan 0.000 0.470 107 I N 4.632 125.312 120.570 0.183 0.000 2.472 107 I HA 0.757 4.954 4.170 0.045 0.000 0.290 107 I C 0.949 177.142 176.117 0.126 0.000 1.016 107 I CA 0.654 62.048 61.300 0.157 0.000 1.348 107 I CB 1.284 39.370 38.000 0.143 0.000 1.417 107 I HN 0.885 nan 8.210 nan 0.000 0.521 108 G N 5.093 113.972 108.800 0.132 0.000 2.315 108 G HA2 -0.015 3.972 3.960 0.045 0.000 0.296 108 G HA3 -0.015 3.972 3.960 0.045 0.000 0.296 108 G C -0.996 173.964 174.900 0.101 0.000 1.289 108 G CA -0.955 44.221 45.100 0.127 0.000 0.996 108 G HN 0.559 nan 8.290 nan 0.000 0.487 109 M N 1.092 120.734 119.600 0.070 0.000 2.239 109 M HA 0.619 5.125 4.480 0.045 0.000 0.348 109 M C 0.665 177.002 176.300 0.061 0.000 1.239 109 M CA 0.191 55.523 55.300 0.054 0.000 1.114 109 M CB 0.275 32.883 32.600 0.013 0.000 1.641 109 M HN 0.834 nan 8.290 nan 0.000 0.453 110 R N 3.070 123.629 120.500 0.099 0.000 2.766 110 R HA 0.450 4.817 4.340 0.045 0.000 0.270 110 R C -0.684 175.716 176.300 0.168 0.000 1.035 110 R CA -1.109 55.048 56.100 0.096 0.000 0.911 110 R CB 0.883 31.226 30.300 0.071 0.000 1.243 110 R HN 0.616 nan 8.270 nan 0.000 0.460 111 K N -0.165 120.314 120.400 0.131 0.000 2.400 111 K HA 0.084 4.431 4.320 0.045 0.000 0.194 111 K C -0.541 176.190 176.600 0.219 0.000 1.033 111 K CA 0.790 57.178 56.287 0.169 0.000 1.021 111 K CB 0.264 32.813 32.500 0.082 0.000 0.808 111 K HN 0.421 nan 8.250 nan 0.000 0.505 112 E N 0.754 121.005 120.200 0.084 0.000 2.227 112 E HA 0.185 4.562 4.350 0.045 0.000 0.268 112 E C -1.086 175.215 176.600 -0.498 0.000 0.907 112 E CA -0.669 55.650 56.400 -0.135 0.000 0.786 112 E CB 1.820 31.466 29.700 -0.089 0.000 1.191 112 E HN -0.140 nan 8.360 nan 0.000 0.411 113 K N 2.143 122.052 120.400 -0.819 0.000 2.284 113 K HA 0.328 4.675 4.320 0.045 0.000 0.287 113 K C -1.049 175.338 176.600 -0.354 0.000 1.081 113 K CA -0.402 55.350 56.287 -0.892 0.000 0.910 113 K CB 0.691 32.686 32.500 -0.843 0.000 1.088 113 K HN 0.354 nan 8.250 nan 0.000 0.478 114 V N 4.267 124.050 119.914 -0.217 0.000 2.513 114 V HA 0.482 4.629 4.120 0.045 0.000 0.299 114 V C -1.371 174.690 176.094 -0.055 0.000 1.035 114 V CA -0.377 61.867 62.300 -0.092 0.000 0.889 114 V CB 1.732 33.539 31.823 -0.026 0.000 0.988 114 V HN 0.803 nan 8.190 nan 0.000 0.440 115 E N 5.607 125.784 120.200 -0.039 0.000 2.343 115 E HA 0.380 4.757 4.350 0.045 0.000 0.260 115 E C -1.299 175.286 176.600 -0.025 0.000 0.908 115 E CA -0.287 56.094 56.400 -0.031 0.000 0.814 115 E CB 1.820 31.495 29.700 -0.040 0.000 1.302 115 E HN 1.033 nan 8.360 nan 0.000 0.408 116 N N -0.262 118.423 118.700 -0.026 0.000 3.387 116 N HA 0.123 4.890 4.740 0.045 0.000 0.322 116 N C 0.801 176.238 175.510 -0.122 0.000 1.588 116 N CA -0.725 52.300 53.050 -0.043 0.000 0.778 116 N CB 0.691 39.190 38.487 0.019 0.000 1.883 116 N HN 0.203 nan 8.380 nan 0.000 0.628 117 E N -1.313 118.757 120.200 -0.217 0.000 2.160 117 E HA -0.170 4.206 4.350 0.045 0.000 0.195 117 E C 0.083 176.344 176.600 -0.565 0.000 0.991 117 E CA 1.378 57.510 56.400 -0.446 0.000 0.810 117 E CB -0.095 29.213 29.700 -0.654 0.000 0.742 117 E HN 0.644 nan 8.360 nan 0.000 0.466 118 Y N -0.816 119.359 120.300 -0.207 0.000 2.481 118 Y HA 0.351 4.928 4.550 0.045 0.000 0.247 118 Y C 0.049 175.886 175.900 -0.105 0.000 1.151 118 Y CA -0.473 57.482 58.100 -0.241 0.000 1.238 118 Y CB 1.012 39.008 38.460 -0.774 0.000 1.179 118 Y HN -0.115 nan 8.280 nan 0.000 0.524 119 L N -0.297 120.940 121.223 0.023 0.000 2.422 119 L HA 0.588 4.955 4.340 0.045 0.000 0.264 119 L C -0.499 176.386 176.870 0.025 0.000 0.984 119 L CA -0.609 54.274 54.840 0.072 0.000 0.819 119 L CB 2.689 44.823 42.059 0.125 0.000 1.330 119 L HN -0.204 nan 8.230 nan 0.000 0.410 120 T N 0.464 115.035 114.554 0.028 0.000 2.896 120 T HA 0.706 5.083 4.350 0.045 0.000 0.297 120 T C -1.080 173.636 174.700 0.026 0.000 1.108 120 T CA -0.288 61.819 62.100 0.012 0.000 1.004 120 T CB 1.784 70.654 68.868 0.003 0.000 1.159 120 T HN 0.566 nan 8.240 nan 0.000 0.499 121 S N 2.047 117.762 115.700 0.026 0.000 2.536 121 S HA 0.611 5.107 4.470 0.045 0.000 0.298 121 S C -1.206 173.463 174.600 0.116 0.000 1.083 121 S CA -0.877 57.366 58.200 0.073 0.000 0.995 121 S CB 1.789 65.007 63.200 0.029 0.000 1.058 121 S HN 0.790 nan 8.310 nan 0.000 0.488 122 E N 1.643 121.931 120.200 0.147 0.000 2.218 122 E HA 0.286 4.662 4.350 0.045 0.000 0.263 122 E C -0.761 175.889 176.600 0.083 0.000 0.879 122 E CA -0.672 55.786 56.400 0.097 0.000 0.762 122 E CB 1.196 30.901 29.700 0.008 0.000 1.166 122 E HN 0.480 nan 8.360 nan 0.000 0.415 123 R N 4.458 124.979 120.500 0.036 0.000 2.537 123 R HA 0.241 4.608 4.340 0.045 0.000 0.280 123 R C -0.307 175.868 176.300 -0.208 0.000 1.058 123 R CA 0.070 56.011 56.100 -0.264 0.000 1.057 123 R CB 0.476 30.643 30.300 -0.222 0.000 0.973 123 R HN 0.549 nan 8.270 nan 0.000 0.438 124 L N 1.802 122.861 121.223 -0.274 0.000 2.332 124 L HA 0.319 4.686 4.340 0.045 0.000 0.269 124 L C 1.817 178.589 176.870 -0.164 0.000 1.016 124 L CA -0.488 54.245 54.840 -0.178 0.000 0.809 124 L CB 1.460 43.425 42.059 -0.155 0.000 1.280 124 L HN 0.847 nan 8.230 nan 0.000 0.447 125 G N 0.536 109.268 108.800 -0.114 0.000 2.469 125 G HA2 -0.302 3.685 3.960 0.045 0.000 0.220 125 G HA3 -0.302 3.685 3.960 0.045 0.000 0.220 125 G C 1.018 175.862 174.900 -0.093 0.000 1.136 125 G CA 1.054 46.099 45.100 -0.092 0.000 0.759 125 G HN 0.816 nan 8.290 nan 0.000 0.562 126 N N 0.350 118.991 118.700 -0.097 0.000 2.521 126 N HA 0.212 4.979 4.740 0.045 0.000 0.188 126 N C 1.551 176.999 175.510 -0.104 0.000 1.146 126 N CA 1.062 54.063 53.050 -0.082 0.000 0.893 126 N CB -0.234 38.217 38.487 -0.059 0.000 0.975 126 N HN 0.595 nan 8.380 nan 0.000 0.451 127 G N -0.910 107.792 108.800 -0.164 0.000 2.195 127 G HA2 -0.294 3.693 3.960 0.045 0.000 0.246 127 G HA3 -0.294 3.693 3.960 0.045 0.000 0.246 127 G C -0.112 174.600 174.900 -0.314 0.000 0.984 127 G CA 0.291 45.268 45.100 -0.204 0.000 0.633 127 G HN 0.510 nan 8.290 nan 0.000 0.525 128 E N -0.999 119.040 120.200 -0.268 0.000 2.359 128 E HA 0.639 5.016 4.350 0.045 0.000 0.255 128 E C -0.757 175.567 176.600 -0.461 0.000 1.191 128 E CA -0.717 55.544 56.400 -0.233 0.000 0.952 128 E CB 0.628 30.295 29.700 -0.055 0.000 1.152 128 E HN 0.286 nan 8.360 nan 0.000 0.496 129 Y N 0.390 120.683 120.300 -0.012 0.000 2.376 129 Y HA 0.296 4.873 4.550 0.045 0.000 0.340 129 Y C -0.547 175.346 175.900 -0.011 0.000 0.965 129 Y CA -0.928 57.164 58.100 -0.013 0.000 1.078 129 Y CB 1.156 39.614 38.460 -0.004 0.000 1.193 129 Y HN 0.276 nan 8.280 nan 0.000 0.452 130 L N 4.636 125.916 121.223 0.095 0.000 2.283 130 L HA 0.496 4.863 4.340 0.045 0.000 0.287 130 L C -0.896 176.030 176.870 0.092 0.000 1.073 130 L CA -0.238 54.638 54.840 0.061 0.000 0.822 130 L CB 0.178 42.219 42.059 -0.030 0.000 1.186 130 L HN 0.450 nan 8.230 nan 0.000 0.436 131 V N 5.800 125.779 119.914 0.109 0.000 2.439 131 V HA 0.470 4.617 4.120 0.045 0.000 0.282 131 V C 0.036 176.187 176.094 0.095 0.000 1.039 131 V CA -0.701 61.659 62.300 0.099 0.000 0.913 131 V CB 1.463 33.348 31.823 0.104 0.000 0.983 131 V HN 0.683 nan 8.190 nan 0.000 0.460 132 K N 2.568 123.010 120.400 0.071 0.000 2.371 132 K HA 0.652 4.999 4.320 0.045 0.000 0.251 132 K C 0.192 176.819 176.600 0.045 0.000 0.934 132 K CA -0.589 55.737 56.287 0.064 0.000 0.798 132 K CB 2.243 34.761 32.500 0.030 0.000 1.204 132 K HN 0.840 nan 8.250 nan 0.000 0.427 133 G N 0.639 109.410 108.800 -0.049 0.000 2.503 133 G HA2 0.421 4.408 3.960 0.045 0.000 0.257 133 G HA3 0.421 4.408 3.960 0.045 0.000 0.257 133 G C -0.818 173.920 174.900 -0.269 0.000 1.214 133 G CA -0.337 44.611 45.100 -0.254 0.000 0.839 133 G HN 0.283 nan 8.290 nan 0.000 0.559 134 V N 1.680 121.498 119.914 -0.160 0.000 2.569 134 V HA 0.350 4.497 4.120 0.045 0.000 0.301 134 V C -1.478 174.647 176.094 0.052 0.000 1.044 134 V CA -0.666 61.587 62.300 -0.078 0.000 0.874 134 V CB 1.588 33.389 31.823 -0.036 0.000 1.002 134 V HN 0.738 nan 8.190 nan 0.000 0.424 135 Y N 5.633 125.833 120.300 -0.166 0.000 2.349 135 Y HA 0.509 5.086 4.550 0.045 0.000 0.324 135 Y C 0.709 176.607 175.900 -0.004 0.000 1.005 135 Y CA -0.583 57.496 58.100 -0.034 0.000 1.240 135 Y CB 0.814 39.162 38.460 -0.188 0.000 1.117 135 Y HN 0.793 nan 8.280 nan 0.000 0.463 136 K N 0.891 121.064 120.400 -0.377 0.000 1.673 136 K HA -0.316 4.030 4.320 0.045 0.000 0.127 136 K C 0.421 176.969 176.600 -0.087 0.000 1.035 136 K CA 2.118 58.266 56.287 -0.231 0.000 0.314 136 K CB -0.933 31.442 32.500 -0.208 0.000 0.670 136 K HN 0.807 nan 8.250 nan 0.000 0.842 137 D N 1.433 121.823 120.400 -0.017 0.000 2.349 137 D HA 0.080 4.747 4.640 0.045 0.000 0.214 137 D C 0.359 176.676 176.300 0.029 0.000 1.063 137 D CA 0.043 54.046 54.000 0.005 0.000 0.847 137 D CB -0.087 40.724 40.800 0.019 0.000 0.933 137 D HN 0.200 nan 8.370 nan 0.000 0.513 138 L N 1.065 122.319 121.223 0.052 0.000 2.312 138 L HA 0.339 4.706 4.340 0.045 0.000 0.281 138 L C -0.314 176.524 176.870 -0.052 0.000 1.070 138 L CA -0.288 54.575 54.840 0.040 0.000 0.805 138 L CB 1.237 43.362 42.059 0.111 0.000 1.174 138 L HN -0.176 nan 8.230 nan 0.000 0.434 139 E N 5.049 125.210 120.200 -0.064 0.000 2.191 139 E HA 0.420 4.796 4.350 0.045 0.000 0.278 139 E C -1.144 175.367 176.600 -0.149 0.000 0.972 139 E CA -0.559 55.805 56.400 -0.060 0.000 0.804 139 E CB 2.034 31.808 29.700 0.125 0.000 1.110 139 E HN 0.487 nan 8.360 nan 0.000 0.394 140 I N 3.017 123.479 120.570 -0.181 0.000 2.354 140 I HA 0.203 4.400 4.170 0.045 0.000 0.286 140 I C -0.032 176.125 176.117 0.066 0.000 1.007 140 I CA -0.217 60.951 61.300 -0.219 0.000 1.167 140 I CB 0.653 38.331 38.000 -0.537 0.000 1.320 140 I HN 0.387 nan 8.210 nan 0.000 0.458 141 H N 3.928 122.938 119.070 -0.101 0.000 2.508 141 H HA 0.885 5.467 4.556 0.044 0.000 0.344 141 H C 0.403 175.581 175.328 -0.250 0.000 1.192 141 H CA -0.969 55.052 56.048 -0.045 0.000 1.290 141 H CB 2.017 31.837 29.762 0.095 0.000 1.571 141 H HN 0.766 nan 8.280 nan 0.000 0.555 142 G N 0.158 108.911 108.800 -0.077 0.000 2.324 142 G HA2 0.311 4.297 3.960 0.045 0.000 0.293 142 G HA3 0.311 4.297 3.960 0.045 0.000 0.293 142 G C -1.880 173.082 174.900 0.103 0.000 1.297 142 G CA -0.779 44.163 45.100 -0.263 0.000 0.853 142 G HN 0.547 nan 8.290 nan 0.000 0.535 143 M N 0.151 119.803 119.600 0.087 0.000 2.490 143 M HA 0.442 4.949 4.480 0.045 0.000 0.286 143 M C -0.476 175.880 176.300 0.093 0.000 1.185 143 M CA -0.922 54.485 55.300 0.179 0.000 0.912 143 M CB 2.114 34.914 32.600 0.333 0.000 1.744 143 M HN 0.908 nan 8.290 nan 0.000 0.494 144 K N 1.899 122.327 120.400 0.047 0.000 2.286 144 K HA 0.070 4.416 4.320 0.045 0.000 0.256 144 K C -0.804 175.817 176.600 0.035 0.000 0.999 144 K CA -0.320 55.987 56.287 0.033 0.000 0.908 144 K CB 0.411 32.904 32.500 -0.011 0.000 0.981 144 K HN 0.619 nan 8.250 nan 0.000 0.500 145 Y N 2.273 122.560 120.300 -0.022 0.000 2.810 145 Y HA -0.059 4.517 4.550 0.042 0.000 0.332 145 Y C -0.586 175.257 175.900 -0.094 0.000 1.243 145 Y CA 0.440 58.544 58.100 0.006 0.000 1.537 145 Y CB 0.445 38.898 38.460 -0.011 0.000 1.265 145 Y HN 0.449 nan 8.280 nan 0.000 0.572 146 M N 5.401 124.539 119.600 -0.769 0.000 2.535 146 M HA 0.263 4.770 4.480 0.045 0.000 0.314 146 M C -0.066 175.733 176.300 -0.834 0.000 1.153 146 M CA -0.821 53.989 55.300 -0.817 0.000 0.924 146 M CB 1.826 33.791 32.600 -1.059 0.000 1.710 146 M HN 0.765 nan 8.290 nan 0.000 0.451 147 S N 0.238 115.683 115.700 -0.425 0.000 2.589 147 S HA 0.148 4.645 4.470 0.045 0.000 0.265 147 S C 1.228 175.923 174.600 0.159 0.000 1.342 147 S CA 0.089 58.235 58.200 -0.090 0.000 1.005 147 S CB 0.769 64.007 63.200 0.064 0.000 0.909 147 S HN 0.714 nan 8.310 nan 0.000 0.555 148 S N 1.196 117.000 115.700 0.173 0.000 2.370 148 S HA -0.126 4.371 4.470 0.045 0.000 0.226 148 S C 2.114 176.838 174.600 0.207 0.000 1.033 148 S CA 1.345 59.666 58.200 0.202 0.000 1.011 148 S CB -1.244 61.973 63.200 0.027 0.000 0.852 148 S HN 0.967 nan 8.310 nan 0.000 0.457 149 A N -0.296 122.604 122.820 0.134 0.000 1.972 149 A HA -0.131 4.215 4.320 0.045 0.000 0.219 149 A C 1.828 179.484 177.584 0.121 0.000 1.169 149 A CA 1.552 53.649 52.037 0.101 0.000 0.635 149 A CB -1.108 17.934 19.000 0.070 0.000 0.810 149 A HN 0.846 nan 8.150 nan 0.000 0.446 150 W N -0.447 120.805 121.300 -0.079 0.000 2.388 150 W HA -0.115 4.570 4.660 0.042 0.000 0.294 150 W C 1.595 177.976 176.519 -0.230 0.000 1.212 150 W CA 1.725 58.948 57.345 -0.202 0.000 1.271 150 W CB -0.318 28.928 29.460 -0.356 0.000 1.126 150 W HN 0.306 nan 8.180 nan 0.000 0.535 151 F N 0.674 120.694 119.950 0.117 0.000 2.206 151 F HA -0.086 4.469 4.527 0.045 0.000 0.298 151 F C 2.278 178.022 175.800 -0.095 0.000 1.090 151 F CA 1.804 59.787 58.000 -0.028 0.000 1.323 151 F CB -0.725 38.331 39.000 0.094 0.000 1.028 151 F HN -0.135 nan 8.300 nan 0.000 0.492 152 E N 0.217 120.491 120.200 0.124 0.000 2.110 152 E HA -0.189 4.188 4.350 0.045 0.000 0.193 152 E C 2.291 178.866 176.600 -0.042 0.000 0.988 152 E CA 1.093 57.518 56.400 0.041 0.000 0.804 152 E CB -0.288 29.438 29.700 0.043 0.000 0.745 152 E HN 0.378 nan 8.360 nan 0.000 0.458 153 A N 0.945 123.704 122.820 -0.101 0.000 2.067 153 A HA -0.017 4.330 4.320 0.045 0.000 0.217 153 A C 0.754 178.193 177.584 -0.242 0.000 1.156 153 A CA 0.357 52.305 52.037 -0.149 0.000 0.683 153 A CB 0.168 19.086 19.000 -0.136 0.000 0.808 153 A HN 0.071 nan 8.150 nan 0.000 0.455 154 N N 1.271 119.745 118.700 -0.377 0.000 2.564 154 N HA 0.268 5.035 4.740 0.045 0.000 0.248 154 N C -1.469 173.868 175.510 -0.288 0.000 0.986 154 N CA -0.285 52.495 53.050 -0.449 0.000 0.921 154 N CB 1.325 39.277 38.487 -0.891 0.000 1.136 154 N HN 0.189 nan 8.380 nan 0.000 0.509 155 K N 1.436 121.734 120.400 -0.170 0.000 2.368 155 K HA 0.088 4.435 4.320 0.045 0.000 0.282 155 K C 0.503 177.066 176.600 -0.062 0.000 1.035 155 K CA -0.177 56.060 56.287 -0.084 0.000 0.973 155 K CB 0.556 33.020 32.500 -0.060 0.000 0.957 155 K HN 0.332 nan 8.250 nan 0.000 0.474 156 E N 1.267 121.464 120.200 -0.006 0.000 2.440 156 E HA -0.275 4.102 4.350 0.045 0.000 0.246 156 E C 0.657 177.275 176.600 0.030 0.000 1.165 156 E CA 0.320 56.739 56.400 0.031 0.000 0.726 156 E CB -1.212 28.503 29.700 0.025 0.000 1.271 156 E HN 0.624 nan 8.360 nan 0.000 0.397 157 I N 0.030 120.600 120.570 -0.001 0.000 2.226 157 I HA -0.217 3.979 4.170 0.045 0.000 0.245 157 I C 2.204 178.386 176.117 0.108 0.000 1.100 157 I CA 1.387 62.657 61.300 -0.050 0.000 1.374 157 I CB -0.066 37.733 38.000 -0.335 0.000 1.057 157 I HN 0.278 nan 8.210 nan 0.000 0.413 158 L N -0.055 121.330 121.223 0.271 0.000 2.046 158 L HA -0.239 4.128 4.340 0.045 0.000 0.208 158 L C 2.436 179.513 176.870 0.344 0.000 1.077 158 L CA 1.551 56.644 54.840 0.422 0.000 0.747 158 L CB -0.709 41.604 42.059 0.423 0.000 0.896 158 L HN 0.175 nan 8.230 nan 0.000 0.432 159 K N -0.309 120.227 120.400 0.227 0.000 2.288 159 K HA -0.093 4.254 4.320 0.045 0.000 0.201 159 K C 2.189 178.864 176.600 0.126 0.000 1.048 159 K CA 0.817 57.222 56.287 0.196 0.000 0.956 159 K CB 0.036 32.627 32.500 0.150 0.000 0.746 159 K HN 0.262 nan 8.250 nan 0.000 0.461 160 R N 0.276 120.815 120.500 0.065 0.000 2.127 160 R HA 0.079 4.446 4.340 0.045 0.000 0.217 160 R C 2.078 178.343 176.300 -0.058 0.000 1.074 160 R CA 0.605 56.706 56.100 0.002 0.000 0.991 160 R CB 0.012 30.295 30.300 -0.029 0.000 0.895 160 R HN 0.085 nan 8.270 nan 0.000 0.450 161 L N -0.679 120.463 121.223 -0.134 0.000 2.162 161 L HA 0.084 4.451 4.340 0.045 0.000 0.205 161 L C 0.084 176.665 176.870 -0.482 0.000 1.086 161 L CA 0.654 55.238 54.840 -0.427 0.000 0.778 161 L CB 0.173 41.755 42.059 -0.796 0.000 0.928 161 L HN 0.023 nan 8.230 nan 0.000 0.446 162 F N 0.187 120.244 119.950 0.178 0.000 2.347 162 F HA 0.415 4.967 4.527 0.043 0.000 0.366 162 F C 0.154 176.167 175.800 0.354 0.000 1.107 162 F CA -0.635 57.539 58.000 0.290 0.000 1.058 162 F CB 0.897 40.087 39.000 0.318 0.000 1.236 162 F HN -0.221 nan 8.300 nan 0.000 0.456 163 R N 4.302 125.069 120.500 0.446 0.000 2.360 163 R HA 0.396 4.763 4.340 0.045 0.000 0.318 163 R C -2.678 173.746 176.300 0.208 0.000 0.950 163 R CA -1.943 54.310 56.100 0.256 0.000 0.837 163 R CB 1.565 31.944 30.300 0.131 0.000 1.165 163 R HN 0.274 nan 8.270 nan 0.000 0.458 164 P HA 0.000 nan 4.420 nan 0.000 0.275 164 P C -0.038 177.125 177.300 -0.228 0.000 1.228 164 P CA -0.229 62.505 63.100 -0.611 0.000 0.786 164 P CB 1.014 32.041 31.700 -1.122 0.000 0.927 165 T N -1.225 113.215 114.554 -0.189 0.000 2.793 165 T HA 0.137 4.514 4.350 0.045 0.000 0.299 165 T C 0.672 175.274 174.700 -0.163 0.000 1.038 165 T CA -0.158 61.880 62.100 -0.103 0.000 0.948 165 T CB -0.233 68.614 68.868 -0.035 0.000 1.231 165 T HN 0.185 nan 8.240 nan 0.000 0.538 166 D N -0.127 120.211 120.400 -0.104 0.000 2.363 166 D HA 0.097 4.764 4.640 0.045 0.000 0.226 166 D C 0.456 176.687 176.300 -0.115 0.000 1.020 166 D CA 0.587 54.524 54.000 -0.104 0.000 0.892 166 D CB -0.166 40.598 40.800 -0.060 0.000 0.900 166 D HN 0.620 nan 8.370 nan 0.000 0.531 167 N N 0.099 118.729 118.700 -0.117 0.000 2.710 167 N HA 0.442 5.209 4.740 0.045 0.000 0.244 167 N C -1.816 173.629 175.510 -0.109 0.000 1.321 167 N CA -0.164 52.833 53.050 -0.089 0.000 0.758 167 N CB 0.512 39.001 38.487 0.003 0.000 1.284 167 N HN 0.008 nan 8.380 nan 0.000 0.530 168 A N 2.755 125.458 122.820 -0.195 0.000 2.515 168 A HA 0.657 5.003 4.320 0.045 0.000 0.298 168 A C -1.110 176.438 177.584 -0.060 0.000 1.059 168 A CA -0.505 51.412 52.037 -0.200 0.000 0.698 168 A CB 1.290 20.029 19.000 -0.434 0.000 1.289 168 A HN 0.427 nan 8.150 nan 0.000 0.404 169 I N 1.283 121.819 120.570 -0.057 0.000 2.525 169 I HA 0.441 4.638 4.170 0.045 0.000 0.301 169 I C -0.921 175.019 176.117 -0.294 0.000 0.992 169 I CA -0.886 60.367 61.300 -0.079 0.000 1.162 169 I CB 1.884 39.829 38.000 -0.091 0.000 1.332 169 I HN 0.583 nan 8.210 nan 0.000 0.458 170 L N 6.875 127.746 121.223 -0.587 0.000 2.305 170 L HA 0.565 4.932 4.340 0.045 0.000 0.284 170 L C -0.749 175.881 176.870 -0.401 0.000 1.013 170 L CA -0.206 54.170 54.840 -0.773 0.000 0.819 170 L CB 1.362 42.645 42.059 -1.293 0.000 1.227 170 L HN 0.624 nan 8.230 nan 0.000 0.417 171 M N 6.321 125.732 119.600 -0.315 0.000 2.181 171 M HA 0.653 5.160 4.480 0.045 0.000 0.323 171 M C -1.999 174.223 176.300 -0.130 0.000 1.004 171 M CA -0.278 54.922 55.300 -0.166 0.000 0.941 171 M CB 0.961 33.509 32.600 -0.088 0.000 1.579 171 M HN 0.615 nan 8.290 nan 0.000 0.427 172 L N 3.176 124.366 121.223 -0.055 0.000 2.424 172 L HA 0.430 4.797 4.340 0.045 0.000 0.258 172 L C -1.361 175.585 176.870 0.126 0.000 0.995 172 L CA -0.939 53.910 54.840 0.014 0.000 0.821 172 L CB 2.468 44.504 42.059 -0.038 0.000 1.383 172 L HN 0.707 nan 8.230 nan 0.000 0.410 173 H N 2.429 121.566 119.070 0.112 0.000 2.632 173 H HA 0.476 5.059 4.556 0.046 0.000 0.258 173 H C -1.307 174.159 175.328 0.229 0.000 1.278 173 H CA -0.224 55.936 56.048 0.187 0.000 1.352 173 H CB 0.486 30.351 29.762 0.173 0.000 1.418 173 H HN 0.337 nan 8.280 nan 0.000 0.513 174 Q N 2.529 122.395 119.800 0.110 0.000 2.391 174 Q HA 0.322 4.689 4.340 0.045 0.000 0.279 174 Q C -0.283 175.890 176.000 0.288 0.000 1.028 174 Q CA -0.690 55.206 55.803 0.154 0.000 0.836 174 Q CB 2.033 30.791 28.738 0.032 0.000 1.414 174 Q HN 0.808 nan 8.270 nan 0.000 0.397 175 G N 0.376 109.398 108.800 0.371 0.000 2.403 175 G HA2 0.445 4.432 3.960 0.045 0.000 0.259 175 G HA3 0.445 4.432 3.960 0.045 0.000 0.259 175 G C -0.442 174.596 174.900 0.230 0.000 1.244 175 G CA -0.155 45.135 45.100 0.317 0.000 0.849 175 G HN 0.235 nan 8.290 nan 0.000 0.532 176 V N 3.510 123.538 119.914 0.190 0.000 2.472 176 V HA 0.267 4.414 4.120 0.045 0.000 0.290 176 V C 1.678 177.729 176.094 -0.072 0.000 1.037 176 V CA -0.669 61.663 62.300 0.052 0.000 0.908 176 V CB 1.479 33.333 31.823 0.053 0.000 0.985 176 V HN 0.987 nan 8.190 nan 0.000 0.454 177 R N 3.058 123.397 120.500 -0.268 0.000 2.094 177 R HA -0.160 4.207 4.340 0.045 0.000 0.239 177 R C 1.983 178.018 176.300 -0.442 0.000 1.137 177 R CA 2.272 57.934 56.100 -0.729 0.000 0.943 177 R CB 0.085 29.775 30.300 -1.016 0.000 0.850 177 R HN 0.891 nan 8.270 nan 0.000 0.433 178 E N 0.100 120.131 120.200 -0.281 0.000 2.106 178 E HA -0.124 4.253 4.350 0.045 0.000 0.192 178 E C 2.142 178.625 176.600 -0.195 0.000 0.984 178 E CA 1.125 57.407 56.400 -0.196 0.000 0.806 178 E CB -0.542 29.088 29.700 -0.118 0.000 0.750 178 E HN 0.275 nan 8.360 nan 0.000 0.458 179 V N 2.549 122.341 119.914 -0.204 0.000 2.307 179 V HA -0.256 3.891 4.120 0.045 0.000 0.245 179 V C 2.868 178.748 176.094 -0.357 0.000 1.045 179 V CA 2.113 64.192 62.300 -0.369 0.000 1.024 179 V CB -0.870 30.787 31.823 -0.277 0.000 0.651 179 V HN 0.424 nan 8.190 nan 0.000 0.449 180 S N 0.066 115.632 115.700 -0.224 0.000 2.368 180 S HA -0.277 4.220 4.470 0.045 0.000 0.225 180 S C 1.895 176.428 174.600 -0.111 0.000 1.030 180 S CA 1.850 59.971 58.200 -0.131 0.000 0.999 180 S CB -0.520 62.712 63.200 0.054 0.000 0.844 180 S HN 0.643 nan 8.310 nan 0.000 0.459 181 E N 1.410 121.527 120.200 -0.139 0.000 2.204 181 E HA 0.122 4.499 4.350 0.045 0.000 0.194 181 E C 2.001 178.538 176.600 -0.104 0.000 0.989 181 E CA 0.750 57.085 56.400 -0.108 0.000 0.824 181 E CB -0.368 29.243 29.700 -0.149 0.000 0.756 181 E HN 0.732 nan 8.360 nan 0.000 0.477 182 A N 0.242 122.970 122.820 -0.152 0.000 2.209 182 A HA -0.043 4.304 4.320 0.045 0.000 0.212 182 A C 1.591 179.100 177.584 -0.125 0.000 1.158 182 A CA 0.694 52.651 52.037 -0.134 0.000 0.742 182 A CB -0.008 18.883 19.000 -0.183 0.000 0.790 182 A HN 0.080 nan 8.150 nan 0.000 0.472 183 R N -2.711 117.709 120.500 -0.132 0.000 2.531 183 R HA 0.289 4.655 4.340 0.045 0.000 0.316 183 R C 1.180 177.448 176.300 -0.054 0.000 0.955 183 R CA 0.545 56.583 56.100 -0.104 0.000 1.120 183 R CB 0.663 30.865 30.300 -0.164 0.000 1.361 183 R HN 0.553 nan 8.270 nan 0.000 0.534 184 G N 1.034 109.813 108.800 -0.035 0.000 2.284 184 G HA2 -0.238 3.749 3.960 0.045 0.000 0.230 184 G HA3 -0.238 3.749 3.960 0.045 0.000 0.230 184 G C 0.019 174.938 174.900 0.033 0.000 1.021 184 G CA -0.304 44.797 45.100 0.002 0.000 0.619 184 G HN 0.205 nan 8.290 nan 0.000 0.510 185 E N 1.552 121.766 120.200 0.024 0.000 2.436 185 E HA 0.258 4.635 4.350 0.045 0.000 0.262 185 E C -0.332 176.390 176.600 0.204 0.000 1.063 185 E CA 0.378 56.837 56.400 0.098 0.000 0.944 185 E CB 0.492 30.222 29.700 0.050 0.000 0.950 185 E HN 0.457 nan 8.360 nan 0.000 0.444 186 D N 1.925 122.510 120.400 0.307 0.000 2.980 186 D HA 0.088 4.755 4.640 0.045 0.000 0.333 186 D C -0.705 175.678 176.300 0.138 0.000 1.356 186 D CA -0.079 54.094 54.000 0.289 0.000 0.847 186 D CB -0.028 40.861 40.800 0.150 0.000 1.122 186 D HN 0.295 nan 8.370 nan 0.000 0.475 187 Y N 1.315 121.669 120.300 0.091 0.000 2.686 187 Y HA 0.292 4.871 4.550 0.049 0.000 0.331 187 Y C -0.411 175.568 175.900 0.132 0.000 0.996 187 Y CA -1.124 56.982 58.100 0.009 0.000 1.293 187 Y CB 0.193 38.644 38.460 -0.015 0.000 1.092 187 Y HN -0.053 nan 8.280 nan 0.000 0.524 188 F N -1.154 118.850 119.950 0.091 0.000 2.645 188 F HA 0.759 5.284 4.527 -0.003 0.000 0.310 188 F C -0.126 175.695 175.800 0.036 0.000 1.102 188 F CA -1.182 56.856 58.000 0.063 0.000 0.952 188 F CB 1.672 40.675 39.000 0.004 0.000 1.326 188 F HN -0.023 nan 8.300 nan 0.000 0.456 189 E N 1.272 121.571 120.200 0.166 0.000 2.441 189 E HA 0.329 4.706 4.350 0.045 0.000 0.212 189 E C -0.138 176.398 176.600 -0.106 0.000 0.840 189 E CA 0.470 56.873 56.400 0.006 0.000 1.143 189 E CB 1.125 30.806 29.700 -0.032 0.000 1.153 189 E HN 0.637 nan 8.360 nan 0.000 0.539 190 I N -2.724 117.781 120.570 -0.109 0.000 3.145 190 I HA 0.817 5.014 4.170 0.045 0.000 0.313 190 I C 0.242 176.308 176.117 -0.084 0.000 1.122 190 I CA -1.577 59.605 61.300 -0.197 0.000 0.987 190 I CB 2.034 39.776 38.000 -0.429 0.000 1.236 190 I HN -0.086 nan 8.210 nan 0.000 0.453 191 G N 1.345 110.068 108.800 -0.129 0.000 2.471 191 G HA2 0.499 4.486 3.960 0.045 0.000 0.332 191 G HA3 0.499 4.486 3.960 0.045 0.000 0.332 191 G C 0.331 175.104 174.900 -0.213 0.000 1.176 191 G CA -0.943 44.054 45.100 -0.170 0.000 0.949 191 G HN 0.790 nan 8.290 nan 0.000 0.488 192 L N 0.726 121.805 121.223 -0.240 0.000 2.081 192 L HA -0.117 4.250 4.340 0.045 0.000 0.212 192 L C 2.911 179.501 176.870 -0.466 0.000 1.080 192 L CA 1.579 56.172 54.840 -0.412 0.000 0.754 192 L CB -0.265 41.625 42.059 -0.281 0.000 0.893 192 L HN 0.715 nan 8.230 nan 0.000 0.433 193 G N -1.079 107.628 108.800 -0.154 0.000 2.509 193 G HA2 -0.204 3.782 3.960 0.045 0.000 0.218 193 G HA3 -0.204 3.782 3.960 0.045 0.000 0.218 193 G C 1.037 175.929 174.900 -0.013 0.000 1.124 193 G CA 0.473 45.575 45.100 0.003 0.000 0.776 193 G HN 0.353 nan 8.290 nan 0.000 0.547 194 D N 0.095 120.440 120.400 -0.092 0.000 2.347 194 D HA 0.054 4.720 4.640 0.045 0.000 0.213 194 D C 1.117 177.403 176.300 -0.023 0.000 0.985 194 D CA 0.069 54.048 54.000 -0.036 0.000 0.879 194 D CB 0.306 41.072 40.800 -0.057 0.000 0.919 194 D HN 0.256 nan 8.370 nan 0.000 0.526 195 L N 2.861 123.981 121.223 -0.172 0.000 2.380 195 L HA 0.196 4.563 4.340 0.045 0.000 0.273 195 L C -2.035 174.937 176.870 0.170 0.000 1.138 195 L CA -1.693 53.066 54.840 -0.133 0.000 0.832 195 L CB 0.439 42.133 42.059 -0.609 0.000 1.124 195 L HN -0.235 nan 8.230 nan 0.000 0.454 196 P HA 0.081 nan 4.420 nan 0.000 0.271 196 P C -0.765 176.885 177.300 0.584 0.000 1.216 196 P CA -0.213 63.148 63.100 0.435 0.000 0.771 196 P CB 0.581 32.597 31.700 0.527 0.000 0.864 197 E N 0.918 121.368 120.200 0.416 0.000 2.374 197 E HA 0.380 4.757 4.350 0.045 0.000 0.260 197 E C 1.079 177.811 176.600 0.221 0.000 1.101 197 E CA -0.056 56.539 56.400 0.324 0.000 0.907 197 E CB 0.080 29.830 29.700 0.084 0.000 1.014 197 E HN 0.748 nan 8.360 nan 0.000 0.427 198 G N 0.758 109.650 108.800 0.153 0.000 2.195 198 G HA2 -0.254 3.732 3.960 0.045 0.000 0.224 198 G HA3 -0.254 3.732 3.960 0.045 0.000 0.224 198 G C -0.370 174.415 174.900 -0.192 0.000 0.990 198 G CA -0.416 44.656 45.100 -0.047 0.000 0.639 198 G HN 0.431 nan 8.290 nan 0.000 0.514 199 Y N 0.335 120.589 120.300 -0.077 0.000 2.336 199 Y HA 0.511 5.087 4.550 0.045 0.000 0.331 199 Y C 1.970 177.648 175.900 -0.369 0.000 1.211 199 Y CA -0.057 57.820 58.100 -0.370 0.000 1.346 199 Y CB 0.705 38.711 38.460 -0.757 0.000 1.271 199 Y HN 0.010 nan 8.280 nan 0.000 0.538 200 L N 2.092 123.153 121.223 -0.270 0.000 2.492 200 L HA 0.002 4.369 4.340 0.045 0.000 0.223 200 L C -0.625 176.171 176.870 -0.123 0.000 1.132 200 L CA 0.573 55.173 54.840 -0.399 0.000 0.850 200 L CB -0.079 41.358 42.059 -1.036 0.000 0.966 200 L HN 0.631 nan 8.230 nan 0.000 0.454 201 Y N -1.330 118.819 120.300 -0.251 0.000 2.522 201 Y HA 0.292 4.870 4.550 0.047 0.000 0.326 201 Y C -1.631 174.089 175.900 -0.299 0.000 1.198 201 Y CA -1.251 56.825 58.100 -0.040 0.000 1.112 201 Y CB 1.031 39.666 38.460 0.293 0.000 1.342 201 Y HN -0.136 nan 8.280 nan 0.000 0.460 202 Y N 4.269 124.359 120.300 -0.350 0.000 2.464 202 Y HA 0.690 5.269 4.550 0.048 0.000 0.326 202 Y C 0.041 175.672 175.900 -0.449 0.000 0.969 202 Y CA -0.755 57.152 58.100 -0.321 0.000 1.270 202 Y CB 1.590 39.883 38.460 -0.278 0.000 1.103 202 Y HN 0.715 nan 8.280 nan 0.000 0.491 203 A N 5.957 128.701 122.820 -0.126 0.000 2.506 203 A HA 0.621 4.968 4.320 0.045 0.000 0.320 203 A C -0.414 177.135 177.584 -0.058 0.000 1.424 203 A CA -0.358 51.578 52.037 -0.168 0.000 1.044 203 A CB -0.371 18.425 19.000 -0.340 0.000 1.140 203 A HN 0.804 nan 8.150 nan 0.000 0.538 204 L N 1.789 123.005 121.223 -0.012 0.000 2.376 204 L HA 0.892 5.259 4.340 0.045 0.000 0.267 204 L C 0.834 177.762 176.870 0.097 0.000 1.035 204 L CA -0.701 54.047 54.840 -0.154 0.000 0.800 204 L CB 1.725 43.339 42.059 -0.742 0.000 1.290 204 L HN 0.685 nan 8.230 nan 0.000 0.462 205 G N -2.257 106.617 108.800 0.124 0.000 2.684 205 G HA2 0.517 4.504 3.960 0.045 0.000 0.290 205 G HA3 0.517 4.504 3.960 0.045 0.000 0.290 205 G C -0.860 174.050 174.900 0.015 0.000 1.425 205 G CA 0.090 45.344 45.100 0.257 0.000 0.822 205 G HN 0.750 nan 8.290 nan 0.000 0.482 206 H N -1.484 117.457 119.070 -0.215 0.000 4.606 206 H HA -0.175 4.406 4.556 0.042 0.000 0.094 206 H C 0.166 175.414 175.328 -0.134 0.000 0.624 206 H CA 0.786 56.617 56.048 -0.361 0.000 0.955 206 H CB -1.545 27.911 29.762 -0.510 0.000 0.408 206 H HN 0.492 nan 8.280 nan 0.000 0.800 207 I N 2.864 123.286 120.570 -0.247 0.000 2.396 207 I HA 0.108 4.305 4.170 0.045 0.000 0.289 207 I C 1.306 177.345 176.117 -0.130 0.000 1.056 207 I CA 0.209 61.233 61.300 -0.459 0.000 1.365 207 I CB 0.800 38.275 38.000 -0.876 0.000 1.407 207 I HN 0.429 nan 8.210 nan 0.000 0.509 208 H N 4.838 123.710 119.070 -0.329 0.000 2.544 208 H HA 0.144 4.728 4.556 0.047 0.000 0.269 208 H C 0.111 175.368 175.328 -0.118 0.000 0.970 208 H CA 0.083 55.992 56.048 -0.232 0.000 1.219 208 H CB 0.421 29.955 29.762 -0.381 0.000 1.421 208 H HN 0.434 nan 8.280 nan 0.000 0.555 209 K N 2.815 123.204 120.400 -0.019 0.000 2.248 209 K HA 0.116 4.462 4.320 0.045 0.000 0.281 209 K C 0.106 176.716 176.600 0.016 0.000 1.054 209 K CA -0.523 55.748 56.287 -0.026 0.000 0.903 209 K CB 1.531 33.988 32.500 -0.072 0.000 1.077 209 K HN 0.336 nan 8.250 nan 0.000 0.474 210 R N 2.129 122.657 120.500 0.048 0.000 2.697 210 R HA -0.034 4.333 4.340 0.045 0.000 0.265 210 R C -0.940 175.474 176.300 0.191 0.000 1.009 210 R CA 0.397 56.571 56.100 0.123 0.000 1.099 210 R CB 0.158 30.454 30.300 -0.007 0.000 0.965 210 R HN 0.576 nan 8.270 nan 0.000 0.428 211 Y N 0.261 120.622 120.300 0.103 0.000 2.521 211 Y HA 0.209 4.789 4.550 0.050 0.000 0.332 211 Y C -1.535 174.412 175.900 0.078 0.000 1.121 211 Y CA -0.992 57.154 58.100 0.076 0.000 1.037 211 Y CB 2.023 40.526 38.460 0.073 0.000 1.330 211 Y HN 0.895 nan 8.280 nan 0.000 0.452 212 E N 2.994 122.881 120.200 -0.521 0.000 2.293 212 E HA 0.719 5.096 4.350 0.045 0.000 0.270 212 E C -1.546 174.804 176.600 -0.416 0.000 0.879 212 E CA -0.761 55.435 56.400 -0.340 0.000 0.756 212 E CB 2.903 32.458 29.700 -0.242 0.000 1.208 212 E HN 0.585 nan 8.360 nan 0.000 0.428 213 T N 0.888 115.349 114.554 -0.156 0.000 2.598 213 T HA 0.527 4.904 4.350 0.045 0.000 0.289 213 T C -1.446 173.237 174.700 -0.029 0.000 1.056 213 T CA -0.419 61.641 62.100 -0.066 0.000 1.088 213 T CB 1.658 70.576 68.868 0.082 0.000 1.519 213 T HN 0.435 nan 8.240 nan 0.000 0.488 214 S N -0.426 115.284 115.700 0.016 0.000 2.569 214 S HA 0.789 5.286 4.470 0.045 0.000 0.280 214 S C -2.224 172.435 174.600 0.099 0.000 1.111 214 S CA -0.494 57.732 58.200 0.043 0.000 0.887 214 S CB 1.441 64.659 63.200 0.031 0.000 1.095 214 S HN 0.678 nan 8.310 nan 0.000 0.476 215 Y N 2.081 122.341 120.300 -0.067 0.000 2.424 215 Y HA 0.345 4.922 4.550 0.045 0.000 0.323 215 Y C 0.243 176.128 175.900 -0.025 0.000 1.174 215 Y CA 0.112 58.142 58.100 -0.115 0.000 1.060 215 Y CB 1.294 39.568 38.460 -0.310 0.000 1.314 215 Y HN 1.130 nan 8.280 nan 0.000 0.439 216 S N 2.592 117.936 115.700 -0.593 0.000 3.367 216 S HA -0.143 4.353 4.470 0.045 0.000 0.375 216 S C 1.069 175.619 174.600 -0.083 0.000 0.962 216 S CA 1.709 59.697 58.200 -0.353 0.000 1.229 216 S CB -2.176 60.783 63.200 -0.402 0.000 0.905 216 S HN 2.615 nan 8.310 nan 0.000 0.482 217 G N -1.625 107.151 108.800 -0.040 0.000 2.159 217 G HA2 -0.182 3.805 3.960 0.045 0.000 0.256 217 G HA3 -0.182 3.805 3.960 0.045 0.000 0.256 217 G C 0.091 175.030 174.900 0.065 0.000 0.977 217 G CA 0.167 45.273 45.100 0.010 0.000 0.652 217 G HN 1.678 nan 8.290 nan 0.000 0.531 218 S N 0.835 116.616 115.700 0.135 0.000 2.568 218 S HA 0.740 5.237 4.470 0.045 0.000 0.293 218 S C -2.847 171.866 174.600 0.188 0.000 1.089 218 S CA -1.316 56.995 58.200 0.185 0.000 0.945 218 S CB 2.871 66.211 63.200 0.234 0.000 1.077 218 S HN 0.108 nan 8.310 nan 0.000 0.485 219 P HA 0.224 nan 4.420 nan 0.000 0.268 219 P C -1.202 176.021 177.300 -0.128 0.000 1.205 219 P CA -0.251 62.862 63.100 0.020 0.000 0.771 219 P CB 0.324 32.072 31.700 0.081 0.000 0.858 220 V N 4.489 124.319 119.914 -0.141 0.000 2.409 220 V HA 0.371 4.518 4.120 0.045 0.000 0.291 220 V C -0.058 175.890 176.094 -0.243 0.000 1.020 220 V CA -0.495 61.684 62.300 -0.201 0.000 0.848 220 V CB 1.975 33.705 31.823 -0.155 0.000 0.990 220 V HN 0.220 nan 8.190 nan 0.000 0.430 221 V N 5.417 125.137 119.914 -0.323 0.000 2.569 221 V HA 0.438 4.585 4.120 0.045 0.000 0.301 221 V C -1.269 174.734 176.094 -0.152 0.000 1.044 221 V CA -0.800 61.355 62.300 -0.242 0.000 0.874 221 V CB 1.868 33.515 31.823 -0.293 0.000 1.002 221 V HN 0.753 nan 8.190 nan 0.000 0.424 222 Y N 6.087 126.399 120.300 0.020 0.000 2.367 222 Y HA 0.342 4.918 4.550 0.044 0.000 0.342 222 Y C -1.569 174.375 175.900 0.073 0.000 0.979 222 Y CA -2.079 56.059 58.100 0.064 0.000 1.161 222 Y CB 1.561 40.077 38.460 0.093 0.000 1.155 222 Y HN 0.484 nan 8.280 nan 0.000 0.503 223 P HA 0.006 nan 4.420 nan 0.000 0.223 223 P C 0.552 178.050 177.300 0.329 0.000 1.151 223 P CA 1.413 64.718 63.100 0.342 0.000 0.787 223 P CB 0.383 32.156 31.700 0.122 0.000 0.788 224 G N -0.243 108.700 108.800 0.238 0.000 2.829 224 G HA2 -0.090 3.897 3.960 0.045 0.000 0.628 224 G HA3 -0.090 3.897 3.960 0.045 0.000 0.628 224 G C -0.052 174.893 174.900 0.075 0.000 1.412 224 G CA -0.324 44.863 45.100 0.146 0.000 0.864 224 G HN 0.383 nan 8.290 nan 0.000 0.544 225 S N -0.860 114.809 115.700 -0.052 0.000 2.600 225 S HA 0.535 5.031 4.470 0.045 0.000 0.265 225 S C 1.690 176.298 174.600 0.012 0.000 1.325 225 S CA 0.110 58.249 58.200 -0.101 0.000 1.002 225 S CB 1.334 64.381 63.200 -0.254 0.000 0.921 225 S HN 0.978 nan 8.310 nan 0.000 0.554 226 L N -0.194 121.043 121.223 0.023 0.000 2.202 226 L HA 0.235 4.601 4.340 0.045 0.000 0.205 226 L C 1.182 177.981 176.870 -0.118 0.000 1.083 226 L CA 0.810 55.652 54.840 0.003 0.000 0.790 226 L CB -0.182 41.891 42.059 0.023 0.000 0.942 226 L HN 0.649 nan 8.230 nan 0.000 0.452 227 E N 0.318 120.374 120.200 -0.239 0.000 2.222 227 E HA 0.307 4.684 4.350 0.045 0.000 0.267 227 E C -0.479 175.915 176.600 -0.345 0.000 0.963 227 E CA -0.642 55.462 56.400 -0.493 0.000 0.837 227 E CB 1.402 30.352 29.700 -1.251 0.000 1.183 227 E HN 0.081 nan 8.360 nan 0.000 0.403 228 R N 1.305 121.487 120.500 -0.530 0.000 2.522 228 R HA -0.025 4.342 4.340 0.045 0.000 0.284 228 R C 1.030 177.047 176.300 -0.472 0.000 1.032 228 R CA 0.133 55.855 56.100 -0.630 0.000 1.049 228 R CB 0.941 30.492 30.300 -1.249 0.000 0.956 228 R HN 0.645 nan 8.270 nan 0.000 0.422 229 W N 3.792 124.907 121.300 -0.309 0.000 2.525 229 W HA -0.080 4.606 4.660 0.044 0.000 0.288 229 W C -0.395 176.139 176.519 0.026 0.000 1.200 229 W CA 1.230 58.556 57.345 -0.032 0.000 1.349 229 W CB 0.471 30.010 29.460 0.132 0.000 1.102 229 W HN 0.711 nan 8.180 nan 0.000 0.558 230 D N -3.161 117.217 120.400 -0.037 0.000 2.851 230 D HA 0.103 4.770 4.640 0.045 0.000 0.339 230 D C -0.042 176.426 176.300 0.279 0.000 1.347 230 D CA -0.695 53.359 54.000 0.091 0.000 0.888 230 D CB -0.315 40.502 40.800 0.029 0.000 1.431 230 D HN -0.163 nan 8.370 nan 0.000 0.509 231 F N 0.091 120.321 119.950 0.467 0.000 2.661 231 F HA 0.267 4.820 4.527 0.043 0.000 0.298 231 F C 2.420 178.452 175.800 0.388 0.000 1.137 231 F CA 0.716 58.979 58.000 0.438 0.000 1.454 231 F CB 0.191 39.343 39.000 0.253 0.000 1.103 231 F HN 0.545 nan 8.300 nan 0.000 0.577 232 G N -1.140 107.908 108.800 0.413 0.000 2.471 232 G HA2 -0.227 3.760 3.960 0.045 0.000 0.219 232 G HA3 -0.227 3.760 3.960 0.045 0.000 0.219 232 G C 0.816 175.762 174.900 0.077 0.000 1.125 232 G CA 0.552 45.826 45.100 0.290 0.000 0.775 232 G HN 0.171 nan 8.290 nan 0.000 0.548 233 D N 0.053 120.508 120.400 0.090 0.000 2.889 233 D HA 0.159 4.826 4.640 0.045 0.000 0.243 233 D C 0.165 176.418 176.300 -0.078 0.000 1.270 233 D CA -1.044 52.907 54.000 -0.082 0.000 0.838 233 D CB -0.649 40.140 40.800 -0.018 0.000 1.040 233 D HN 0.422 nan 8.370 nan 0.000 0.480 234 Y N -1.182 119.216 120.300 0.162 0.000 2.457 234 Y HA 0.190 4.766 4.550 0.044 0.000 0.341 234 Y C 1.609 177.584 175.900 0.126 0.000 1.240 234 Y CA -0.578 57.648 58.100 0.210 0.000 1.437 234 Y CB 0.527 39.104 38.460 0.196 0.000 1.328 234 Y HN -0.045 nan 8.280 nan 0.000 0.588 235 E N 1.084 121.482 120.200 0.329 0.000 2.046 235 E HA 0.041 4.418 4.350 0.045 0.000 0.190 235 E C -0.668 176.140 176.600 0.346 0.000 0.982 235 E CA 1.025 57.572 56.400 0.245 0.000 0.800 235 E CB 0.272 30.091 29.700 0.199 0.000 0.756 235 E HN 0.552 nan 8.360 nan 0.000 0.449 236 V N 0.448 120.535 119.914 0.287 0.000 2.841 236 V HA 0.424 4.571 4.120 0.045 0.000 0.310 236 V C -0.539 175.354 176.094 -0.335 0.000 1.090 236 V CA -0.997 61.294 62.300 -0.015 0.000 0.930 236 V CB 1.781 33.410 31.823 -0.323 0.000 1.014 236 V HN 0.093 nan 8.190 nan 0.000 0.425 237 R N 2.204 122.276 120.500 -0.714 0.000 2.437 237 R HA 0.611 4.978 4.340 0.045 0.000 0.310 237 R C -1.993 173.937 176.300 -0.617 0.000 0.955 237 R CA -0.510 55.097 56.100 -0.821 0.000 0.851 237 R CB 1.398 30.922 30.300 -1.295 0.000 1.161 237 R HN 0.783 nan 8.270 nan 0.000 0.446 238 Y N 1.843 122.033 120.300 -0.183 0.000 2.352 238 Y HA 0.273 4.850 4.550 0.045 0.000 0.339 238 Y C -0.184 175.790 175.900 0.123 0.000 0.992 238 Y CA -0.685 57.378 58.100 -0.062 0.000 1.100 238 Y CB 2.208 40.498 38.460 -0.283 0.000 1.192 238 Y HN 0.567 nan 8.280 nan 0.000 0.458 239 E N 4.497 124.956 120.200 0.433 0.000 2.216 239 E HA 0.086 4.463 4.350 0.045 0.000 0.260 239 E C -1.450 175.395 176.600 0.407 0.000 0.880 239 E CA -0.727 55.894 56.400 0.367 0.000 0.765 239 E CB 0.960 30.762 29.700 0.170 0.000 1.174 239 E HN 0.731 nan 8.360 nan 0.000 0.417 240 W N 6.640 128.043 121.300 0.172 0.000 2.303 240 W HA 0.056 4.742 4.660 0.044 0.000 0.318 240 W C -0.216 176.239 176.519 -0.106 0.000 1.362 240 W CA 0.086 57.313 57.345 -0.196 0.000 1.234 240 W CB 0.894 30.196 29.460 -0.263 0.000 1.248 240 W HN 0.724 nan 8.180 nan 0.000 0.546 241 D N 3.190 123.139 120.400 -0.752 0.000 2.395 241 D HA 0.192 4.858 4.640 0.045 0.000 0.213 241 D C 1.343 177.250 176.300 -0.655 0.000 1.110 241 D CA 0.464 54.152 54.000 -0.520 0.000 0.835 241 D CB 0.311 40.913 40.800 -0.330 0.000 0.965 241 D HN 0.686 nan 8.370 nan 0.000 0.505 242 G N 1.218 109.288 108.800 -1.217 0.000 2.376 242 G HA2 -0.281 3.706 3.960 0.045 0.000 0.208 242 G HA3 -0.281 3.706 3.960 0.045 0.000 0.208 242 G C 0.938 175.358 174.900 -0.801 0.000 1.032 242 G CA 0.199 44.881 45.100 -0.696 0.000 0.641 242 G HN 0.464 nan 8.290 nan 0.000 0.503 243 I N -1.067 118.907 120.570 -0.993 0.000 4.433 243 I HA 0.510 4.707 4.170 0.045 0.000 0.322 243 I C 0.579 176.179 176.117 -0.862 0.000 1.284 243 I CA 0.670 61.552 61.300 -0.696 0.000 1.269 243 I CB 0.542 38.345 38.000 -0.328 0.000 1.219 243 I HN 0.386 nan 8.210 nan 0.000 0.436 244 K N 0.730 120.495 120.400 -1.060 0.000 2.522 244 K HA 0.505 4.852 4.320 0.045 0.000 0.275 244 K C -1.551 174.732 176.600 -0.528 0.000 1.006 244 K CA -0.742 55.211 56.287 -0.558 0.000 0.890 244 K CB 1.411 33.776 32.500 -0.225 0.000 1.475 244 K HN -0.147 nan 8.250 nan 0.000 0.441 245 F N 1.637 121.609 119.950 0.035 0.000 2.411 245 F HA 0.345 4.898 4.527 0.044 0.000 0.350 245 F C 0.521 176.361 175.800 0.067 0.000 1.114 245 F CA -0.483 57.577 58.000 0.101 0.000 1.135 245 F CB 1.393 40.425 39.000 0.053 0.000 1.120 245 F HN 0.165 nan 8.300 nan 0.000 0.495 246 K N 3.236 123.783 120.400 0.245 0.000 2.174 246 K HA 0.256 4.603 4.320 0.045 0.000 0.275 246 K C -0.371 176.350 176.600 0.201 0.000 1.015 246 K CA -0.572 55.808 56.287 0.156 0.000 0.933 246 K CB 1.080 33.619 32.500 0.065 0.000 1.025 246 K HN 0.638 nan 8.250 nan 0.000 0.463 247 E N 2.197 122.446 120.200 0.081 0.000 2.277 247 E HA 0.272 4.649 4.350 0.045 0.000 0.274 247 E C -0.415 176.039 176.600 -0.244 0.000 1.022 247 E CA -0.706 55.624 56.400 -0.117 0.000 0.853 247 E CB 1.238 30.783 29.700 -0.259 0.000 1.086 247 E HN 0.121 nan 8.360 nan 0.000 0.397 248 R N 2.509 122.784 120.500 -0.374 0.000 2.502 248 R HA 0.242 4.608 4.340 0.045 0.000 0.298 248 R C -1.351 174.846 176.300 -0.170 0.000 1.018 248 R CA -0.604 55.359 56.100 -0.228 0.000 0.899 248 R CB 0.959 31.176 30.300 -0.138 0.000 1.181 248 R HN 0.573 nan 8.270 nan 0.000 0.444 249 Y N 0.373 120.741 120.300 0.114 0.000 2.319 249 Y HA 0.321 4.897 4.550 0.044 0.000 0.328 249 Y C 1.621 177.649 175.900 0.213 0.000 1.133 249 Y CA -0.069 58.117 58.100 0.144 0.000 1.265 249 Y CB 1.146 39.650 38.460 0.074 0.000 1.218 249 Y HN 0.667 nan 8.280 nan 0.000 0.508 250 G N 1.381 110.387 108.800 0.342 0.000 2.531 250 G HA2 0.446 4.433 3.960 0.045 0.000 0.253 250 G HA3 0.446 4.433 3.960 0.045 0.000 0.253 250 G C -0.472 174.423 174.900 -0.010 0.000 1.439 250 G CA -0.501 44.569 45.100 -0.050 0.000 1.056 250 G HN 0.634 nan 8.290 nan 0.000 0.555 251 V N -1.840 118.019 119.914 -0.092 0.000 2.713 251 V HA 0.496 4.643 4.120 0.045 0.000 0.307 251 V C 0.065 176.131 176.094 -0.047 0.000 1.052 251 V CA -1.566 60.693 62.300 -0.069 0.000 0.967 251 V CB 1.359 33.124 31.823 -0.096 0.000 1.019 251 V HN 0.472 nan 8.190 nan 0.000 0.459 252 N N 2.483 121.157 118.700 -0.042 0.000 2.374 252 N HA 0.171 4.938 4.740 0.045 0.000 0.241 252 N C -0.288 175.284 175.510 0.104 0.000 1.262 252 N CA 0.247 53.324 53.050 0.046 0.000 0.880 252 N CB 0.186 38.749 38.487 0.127 0.000 1.105 252 N HN 0.689 nan 8.380 nan 0.000 0.438 253 K N 0.960 121.461 120.400 0.170 0.000 2.270 253 K HA 0.702 5.049 4.320 0.045 0.000 0.255 253 K C 0.217 176.949 176.600 0.219 0.000 0.936 253 K CA -0.789 55.605 56.287 0.177 0.000 0.809 253 K CB 1.986 34.496 32.500 0.017 0.000 1.131 253 K HN 0.740 nan 8.250 nan 0.000 0.427 254 G N 1.888 110.841 108.800 0.255 0.000 2.441 254 G HA2 0.418 4.405 3.960 0.045 0.000 0.225 254 G HA3 0.418 4.405 3.960 0.045 0.000 0.225 254 G C -1.694 173.311 174.900 0.175 0.000 1.200 254 G CA -0.656 44.425 45.100 -0.031 0.000 0.947 254 G HN 0.501 nan 8.290 nan 0.000 0.484 255 F N -2.025 117.747 119.950 -0.297 0.000 2.869 255 F HA 0.880 5.433 4.527 0.044 0.000 0.325 255 F C -1.854 173.824 175.800 -0.205 0.000 1.184 255 F CA -1.930 56.029 58.000 -0.068 0.000 0.951 255 F CB 1.142 40.140 39.000 -0.003 0.000 1.421 255 F HN 0.470 nan 8.300 nan 0.000 0.501 256 Y N 1.671 122.017 120.300 0.077 0.000 2.409 256 Y HA 0.622 5.199 4.550 0.045 0.000 0.339 256 Y C -0.335 175.515 175.900 -0.083 0.000 1.033 256 Y CA -1.148 56.921 58.100 -0.052 0.000 1.094 256 Y CB 1.682 40.216 38.460 0.123 0.000 1.210 256 Y HN 0.289 nan 8.280 nan 0.000 0.456 257 I N 4.170 124.673 120.570 -0.112 0.000 2.354 257 I HA 0.339 4.536 4.170 0.045 0.000 0.292 257 I C -0.760 175.203 176.117 -0.256 0.000 0.989 257 I CA -0.793 60.404 61.300 -0.172 0.000 1.188 257 I CB 1.312 39.186 38.000 -0.210 0.000 1.342 257 I HN 0.271 nan 8.210 nan 0.000 0.457 258 V N 6.112 125.685 119.914 -0.567 0.000 2.409 258 V HA 0.414 4.561 4.120 0.045 0.000 0.291 258 V C -0.095 175.578 176.094 -0.701 0.000 1.020 258 V CA -0.716 61.122 62.300 -0.770 0.000 0.848 258 V CB 1.913 32.800 31.823 -1.559 0.000 0.990 258 V HN 0.733 nan 8.190 nan 0.000 0.430 259 E N 3.448 123.404 120.200 -0.407 0.000 2.199 259 E HA 0.343 4.720 4.350 0.045 0.000 0.265 259 E C -0.597 175.861 176.600 -0.237 0.000 0.882 259 E CA -0.518 55.698 56.400 -0.306 0.000 0.759 259 E CB 1.040 30.625 29.700 -0.192 0.000 1.148 259 E HN 0.771 nan 8.360 nan 0.000 0.412 260 D N 4.392 124.626 120.400 -0.276 0.000 2.701 260 D HA -0.253 4.413 4.640 0.045 0.000 0.235 260 D C -0.388 175.910 176.300 -0.004 0.000 1.155 260 D CA 1.416 55.318 54.000 -0.164 0.000 0.649 260 D CB -1.152 39.644 40.800 -0.006 0.000 1.050 260 D HN 0.705 nan 8.370 nan 0.000 0.425 261 F N -2.706 117.243 119.950 -0.001 0.000 2.884 261 F HA -0.271 4.283 4.527 0.045 0.000 0.294 261 F C 1.028 176.870 175.800 0.070 0.000 0.723 261 F CA 1.197 59.226 58.000 0.048 0.000 1.294 261 F CB -1.416 37.670 39.000 0.145 0.000 1.551 261 F HN 0.116 nan 8.300 nan 0.000 0.363 262 K N 2.511 122.954 120.400 0.072 0.000 2.339 262 K HA 0.434 4.781 4.320 0.045 0.000 0.264 262 K C -2.725 173.889 176.600 0.024 0.000 0.986 262 K CA -1.896 54.441 56.287 0.084 0.000 0.866 262 K CB 1.588 34.120 32.500 0.054 0.000 1.103 262 K HN -0.212 nan 8.250 nan 0.000 0.441 263 P HA 0.184 nan 4.420 nan 0.000 0.281 263 P C -1.298 176.138 177.300 0.227 0.000 1.252 263 P CA -0.402 62.796 63.100 0.164 0.000 0.778 263 P CB 0.940 32.759 31.700 0.199 0.000 0.895 264 R N 3.667 124.283 120.500 0.195 0.000 2.409 264 R HA 0.340 4.707 4.340 0.045 0.000 0.313 264 R C -0.863 175.428 176.300 -0.014 0.000 0.953 264 R CA -0.963 55.192 56.100 0.091 0.000 0.849 264 R CB 0.647 30.917 30.300 -0.051 0.000 1.171 264 R HN 0.343 nan 8.270 nan 0.000 0.458 265 F N 4.677 124.448 119.950 -0.298 0.000 2.529 265 F HA 0.162 4.717 4.527 0.046 0.000 0.365 265 F C -0.603 174.865 175.800 -0.554 0.000 1.102 265 F CA 0.174 57.710 58.000 -0.772 0.000 1.271 265 F CB 0.813 39.390 39.000 -0.705 0.000 1.120 265 F HN 0.109 nan 8.300 nan 0.000 0.579 266 V N 6.626 125.630 119.914 -1.517 0.000 2.376 266 V HA 0.198 4.345 4.120 0.045 0.000 0.287 266 V C -0.321 174.934 176.094 -1.398 0.000 1.015 266 V CA -0.956 60.608 62.300 -1.227 0.000 0.834 266 V CB 1.277 32.382 31.823 -1.196 0.000 1.001 266 V HN 0.760 nan 8.190 nan 0.000 0.428 267 E N 5.560 125.185 120.200 -0.959 0.000 2.259 267 E HA 0.492 4.869 4.350 0.045 0.000 0.281 267 E C -1.068 175.344 176.600 -0.314 0.000 1.027 267 E CA -0.465 55.569 56.400 -0.610 0.000 0.838 267 E CB 1.066 30.633 29.700 -0.223 0.000 1.066 267 E HN 0.645 nan 8.360 nan 0.000 0.401 268 I N 4.644 125.103 120.570 -0.186 0.000 2.362 268 I HA 0.236 4.432 4.170 0.045 0.000 0.289 268 I C -0.038 176.041 176.117 -0.063 0.000 0.994 268 I CA -1.186 60.063 61.300 -0.086 0.000 1.158 268 I CB 1.481 39.468 38.000 -0.021 0.000 1.315 268 I HN 0.362 nan 8.210 nan 0.000 0.451 269 K N 5.029 125.395 120.400 -0.056 0.000 2.412 269 K HA 0.439 4.785 4.320 0.045 0.000 0.281 269 K C -0.493 176.077 176.600 -0.049 0.000 1.027 269 K CA -0.113 56.149 56.287 -0.042 0.000 0.989 269 K CB 1.500 33.981 32.500 -0.032 0.000 0.935 269 K HN 0.313 nan 8.250 nan 0.000 0.475 270 V N 2.055 121.938 119.914 -0.051 0.000 3.114 270 V HA 0.299 4.446 4.120 0.045 0.000 0.308 270 V C -0.221 175.838 176.094 -0.059 0.000 1.168 270 V CA -1.211 61.036 62.300 -0.088 0.000 1.015 270 V CB 2.416 34.157 31.823 -0.136 0.000 1.050 270 V HN 0.780 nan 8.190 nan 0.000 0.433 271 R N 3.537 123.990 120.500 -0.078 0.000 2.473 271 R HA 0.099 4.466 4.340 0.045 0.000 0.315 271 R C -2.387 173.975 176.300 0.104 0.000 0.972 271 R CA -0.666 55.432 56.100 -0.003 0.000 1.047 271 R CB 0.369 30.632 30.300 -0.061 0.000 0.932 271 R HN 0.376 nan 8.270 nan 0.000 0.411 272 P HA -0.074 nan 4.420 nan 0.000 0.264 272 P C -1.152 176.449 177.300 0.501 0.000 1.183 272 P CA 0.508 63.761 63.100 0.255 0.000 0.763 272 P CB 0.306 32.128 31.700 0.204 0.000 0.807 273 F N 3.410 123.440 119.950 0.134 0.000 2.467 273 F HA 0.396 4.949 4.527 0.044 0.000 0.336 273 F C 0.138 176.123 175.800 0.308 0.000 1.123 273 F CA -0.920 57.224 58.000 0.240 0.000 0.964 273 F CB 0.964 40.039 39.000 0.125 0.000 1.136 273 F HN 0.075 nan 8.300 nan 0.000 0.447 274 I N 3.006 123.840 120.570 0.441 0.000 2.382 274 I HA 0.216 4.413 4.170 0.045 0.000 0.286 274 I C -0.560 175.673 176.117 0.192 0.000 1.002 274 I CA -0.624 60.829 61.300 0.255 0.000 1.135 274 I CB 1.421 39.523 38.000 0.169 0.000 1.288 274 I HN 0.400 nan 8.210 nan 0.000 0.448 275 D N 5.797 126.260 120.400 0.104 0.000 2.193 275 D HA 0.546 5.213 4.640 0.045 0.000 0.244 275 D C -0.903 175.336 176.300 -0.102 0.000 1.064 275 D CA -0.097 53.896 54.000 -0.012 0.000 0.845 275 D CB 1.720 42.541 40.800 0.034 0.000 1.148 275 D HN 0.176 nan 8.370 nan 0.000 0.464 276 V N 4.158 124.018 119.914 -0.090 0.000 2.588 276 V HA 0.383 4.530 4.120 0.045 0.000 0.304 276 V C -0.187 175.922 176.094 0.026 0.000 1.042 276 V CA -0.971 61.317 62.300 -0.021 0.000 0.877 276 V CB 1.877 33.667 31.823 -0.055 0.000 0.996 276 V HN 0.446 nan 8.190 nan 0.000 0.425 277 K N 4.883 125.361 120.400 0.130 0.000 2.274 277 K HA 0.795 5.142 4.320 0.045 0.000 0.262 277 K C -1.552 175.203 176.600 0.258 0.000 0.961 277 K CA -0.510 55.876 56.287 0.165 0.000 0.833 277 K CB 1.270 33.861 32.500 0.151 0.000 1.102 277 K HN 0.670 nan 8.250 nan 0.000 0.436 278 I N 3.221 123.898 120.570 0.179 0.000 2.619 278 I HA 0.364 4.561 4.170 0.045 0.000 0.292 278 I C -0.742 175.426 176.117 0.085 0.000 1.100 278 I CA -0.829 60.559 61.300 0.146 0.000 1.043 278 I CB 2.252 40.250 38.000 -0.003 0.000 1.239 278 I HN 0.429 nan 8.210 nan 0.000 0.420 279 K N 3.616 124.097 120.400 0.135 0.000 2.371 279 K HA 0.867 5.214 4.320 0.045 0.000 0.251 279 K C -0.421 176.223 176.600 0.072 0.000 0.934 279 K CA -0.403 55.924 56.287 0.067 0.000 0.798 279 K CB 2.474 35.070 32.500 0.159 0.000 1.204 279 K HN 0.928 nan 8.250 nan 0.000 0.427 280 G N 0.762 109.571 108.800 0.015 0.000 2.332 280 G HA2 -0.037 3.950 3.960 0.045 0.000 0.265 280 G HA3 -0.037 3.950 3.960 0.045 0.000 0.265 280 G C -1.082 173.851 174.900 0.055 0.000 1.329 280 G CA -0.300 44.828 45.100 0.048 0.000 0.949 280 G HN 0.669 nan 8.290 nan 0.000 0.476 281 S N -0.711 115.013 115.700 0.040 0.000 2.669 281 S HA 0.519 5.016 4.470 0.045 0.000 0.270 281 S C 1.227 175.829 174.600 0.003 0.000 1.225 281 S CA 0.817 59.031 58.200 0.024 0.000 0.991 281 S CB 1.926 65.118 63.200 -0.013 0.000 0.987 281 S HN 1.073 nan 8.310 nan 0.000 0.552 282 E N 0.926 121.077 120.200 -0.082 0.000 2.085 282 E HA -0.239 4.138 4.350 0.045 0.000 0.194 282 E C 1.707 178.136 176.600 -0.284 0.000 0.994 282 E CA 1.686 57.884 56.400 -0.337 0.000 0.801 282 E CB -0.222 29.014 29.700 -0.773 0.000 0.743 282 E HN 0.795 nan 8.360 nan 0.000 0.453 283 E N 0.584 120.665 120.200 -0.198 0.000 2.204 283 E HA -0.220 4.157 4.350 0.045 0.000 0.194 283 E C 1.866 178.397 176.600 -0.116 0.000 0.989 283 E CA 0.951 57.260 56.400 -0.153 0.000 0.824 283 E CB -0.317 29.316 29.700 -0.112 0.000 0.756 283 E HN 0.484 nan 8.360 nan 0.000 0.477 284 E N 0.977 121.127 120.200 -0.084 0.000 2.072 284 E HA -0.086 4.291 4.350 0.045 0.000 0.190 284 E C 2.292 178.756 176.600 -0.227 0.000 0.982 284 E CA 0.501 56.855 56.400 -0.076 0.000 0.803 284 E CB -0.009 29.711 29.700 0.033 0.000 0.755 284 E HN 0.224 nan 8.360 nan 0.000 0.453 285 I N 0.724 121.201 120.570 -0.156 0.000 2.163 285 I HA -0.311 3.886 4.170 0.045 0.000 0.243 285 I C 2.674 178.679 176.117 -0.186 0.000 1.085 285 I CA 1.221 62.427 61.300 -0.156 0.000 1.347 285 I CB -0.259 37.793 38.000 0.086 0.000 1.044 285 I HN 0.054 nan 8.210 nan 0.000 0.408 286 R N 0.625 121.035 120.500 -0.151 0.000 2.096 286 R HA -0.204 4.163 4.340 0.045 0.000 0.235 286 R C 2.350 178.544 176.300 -0.177 0.000 1.127 286 R CA 1.396 57.413 56.100 -0.139 0.000 0.968 286 R CB -0.313 29.897 30.300 -0.149 0.000 0.861 286 R HN 0.351 nan 8.270 nan 0.000 0.440 287 K N 0.786 121.054 120.400 -0.220 0.000 2.002 287 K HA -0.140 4.207 4.320 0.045 0.000 0.209 287 K C 2.093 178.440 176.600 -0.422 0.000 1.048 287 K CA 1.542 57.692 56.287 -0.229 0.000 0.930 287 K CB -0.155 32.257 32.500 -0.146 0.000 0.714 287 K HN 0.134 nan 8.250 nan 0.000 0.438 288 A N 1.762 124.069 122.820 -0.856 0.000 1.883 288 A HA -0.166 4.181 4.320 0.045 0.000 0.217 288 A C 2.099 179.498 177.584 -0.308 0.000 1.186 288 A CA 1.539 52.830 52.037 -1.244 0.000 0.624 288 A CB -0.600 17.357 19.000 -1.738 0.000 0.822 288 A HN 0.362 nan 8.150 nan 0.000 0.444 289 I N 0.082 120.526 120.570 -0.209 0.000 2.208 289 I HA -0.255 3.942 4.170 0.045 0.000 0.245 289 I C 2.231 178.320 176.117 -0.048 0.000 1.097 289 I CA 1.806 63.060 61.300 -0.076 0.000 1.363 289 I CB -1.142 36.815 38.000 -0.073 0.000 1.051 289 I HN 0.409 nan 8.210 nan 0.000 0.413 290 K N 0.050 120.409 120.400 -0.068 0.000 2.097 290 K HA -0.101 4.246 4.320 0.045 0.000 0.205 290 K C 2.084 178.690 176.600 0.010 0.000 1.050 290 K CA 0.788 57.055 56.287 -0.034 0.000 0.938 290 K CB -0.053 32.421 32.500 -0.043 0.000 0.718 290 K HN 0.259 nan 8.250 nan 0.000 0.442 291 R N 0.561 121.093 120.500 0.054 0.000 2.193 291 R HA -0.030 4.337 4.340 0.045 0.000 0.213 291 R C 2.177 178.594 176.300 0.195 0.000 1.055 291 R CA 0.514 56.712 56.100 0.163 0.000 0.995 291 R CB -0.372 30.083 30.300 0.258 0.000 0.893 291 R HN 0.148 nan 8.270 nan 0.000 0.459 292 L N 1.271 122.581 121.223 0.146 0.000 2.093 292 L HA -0.100 4.267 4.340 0.045 0.000 0.208 292 L C 2.027 178.805 176.870 -0.152 0.000 1.085 292 L CA 1.372 56.109 54.840 -0.171 0.000 0.755 292 L CB -0.366 41.547 42.059 -0.244 0.000 0.904 292 L HN -0.043 nan 8.230 nan 0.000 0.435 293 I N 1.020 121.551 120.570 -0.066 0.000 2.113 293 I HA -0.231 3.966 4.170 0.045 0.000 0.242 293 I C -0.353 175.743 176.117 -0.035 0.000 1.064 293 I CA 1.660 62.932 61.300 -0.047 0.000 1.320 293 I CB -3.056 34.929 38.000 -0.026 0.000 1.028 293 I HN 0.332 nan 8.210 nan 0.000 0.406 294 P HA 0.015 nan 4.420 nan 0.000 0.249 294 P C 1.397 178.689 177.300 -0.013 0.000 1.241 294 P CA 0.823 63.919 63.100 -0.008 0.000 0.781 294 P CB -0.209 31.494 31.700 0.005 0.000 1.088 295 L N -1.454 119.733 121.223 -0.061 0.000 2.664 295 L HA 0.312 4.679 4.340 0.045 0.000 0.233 295 L C 1.078 177.974 176.870 0.044 0.000 1.113 295 L CA -0.015 54.795 54.840 -0.051 0.000 0.896 295 L CB 0.117 41.980 42.059 -0.327 0.000 1.163 295 L HN -0.153 nan 8.230 nan 0.000 0.497 296 I N 2.851 123.431 120.570 0.017 0.000 2.355 296 I HA 0.299 4.496 4.170 0.045 0.000 0.288 296 I C -1.989 174.162 176.117 0.056 0.000 0.999 296 I CA -1.679 59.650 61.300 0.049 0.000 1.163 296 I CB 1.691 39.697 38.000 0.010 0.000 1.316 296 I HN -0.109 nan 8.210 nan 0.000 0.454 297 P HA 0.243 nan 4.420 nan 0.000 0.276 297 P C 0.174 177.518 177.300 0.074 0.000 1.244 297 P CA -0.539 62.606 63.100 0.076 0.000 0.801 297 P CB 1.523 33.277 31.700 0.090 0.000 1.006 298 K N 0.778 121.216 120.400 0.064 0.000 2.097 298 K HA -0.130 4.217 4.320 0.045 0.000 0.206 298 K C 1.567 178.221 176.600 0.090 0.000 1.049 298 K CA 1.647 57.971 56.287 0.062 0.000 0.933 298 K CB -0.240 32.289 32.500 0.049 0.000 0.717 298 K HN 0.544 nan 8.250 nan 0.000 0.442 299 N N 0.976 119.738 118.700 0.103 0.000 2.512 299 N HA -0.068 4.699 4.740 0.045 0.000 0.183 299 N C 0.276 175.911 175.510 0.208 0.000 1.073 299 N CA 0.515 53.648 53.050 0.139 0.000 0.911 299 N CB -0.430 38.119 38.487 0.104 0.000 0.964 299 N HN -0.023 nan 8.380 nan 0.000 0.447 300 A N 0.254 123.189 122.820 0.191 0.000 2.531 300 A HA 0.176 4.523 4.320 0.045 0.000 0.236 300 A C -0.696 177.091 177.584 0.338 0.000 1.062 300 A CA -0.083 52.099 52.037 0.241 0.000 0.760 300 A CB -0.230 18.878 19.000 0.181 0.000 0.995 300 A HN 0.232 nan 8.150 nan 0.000 0.501 301 Y N 0.806 121.141 120.300 0.058 0.000 2.334 301 Y HA 0.512 5.089 4.550 0.044 0.000 0.328 301 Y C 0.243 176.210 175.900 0.112 0.000 1.130 301 Y CA -0.852 57.253 58.100 0.008 0.000 1.163 301 Y CB 1.801 40.015 38.460 -0.411 0.000 1.207 301 Y HN 0.411 nan 8.280 nan 0.000 0.471 302 V N 4.159 124.171 119.914 0.163 0.000 2.760 302 V HA 0.529 4.675 4.120 0.045 0.000 0.309 302 V C -0.706 175.056 176.094 -0.553 0.000 1.077 302 V CA -1.274 60.991 62.300 -0.058 0.000 0.910 302 V CB 2.273 34.033 31.823 -0.104 0.000 1.008 302 V HN 0.674 nan 8.190 nan 0.000 0.424 303 R N 3.751 123.745 120.500 -0.843 0.000 2.562 303 R HA 0.775 5.142 4.340 0.045 0.000 0.298 303 R C -1.762 174.263 176.300 -0.459 0.000 0.961 303 R CA -0.684 54.845 56.100 -0.951 0.000 0.881 303 R CB 1.468 30.902 30.300 -1.443 0.000 1.159 303 R HN 0.722 nan 8.270 nan 0.000 0.450 304 L N 4.068 125.069 121.223 -0.371 0.000 2.298 304 L HA 0.388 4.755 4.340 0.045 0.000 0.284 304 L C -0.162 176.589 176.870 -0.199 0.000 1.013 304 L CA -0.547 54.151 54.840 -0.237 0.000 0.824 304 L CB 1.630 43.551 42.059 -0.229 0.000 1.221 304 L HN 0.627 nan 8.230 nan 0.000 0.418 305 N N 5.079 123.717 118.700 -0.103 0.000 2.439 305 N HA 0.431 5.198 4.740 0.045 0.000 0.249 305 N C -1.116 174.399 175.510 0.008 0.000 1.003 305 N CA -0.441 52.601 53.050 -0.012 0.000 0.942 305 N CB 0.900 39.426 38.487 0.065 0.000 1.115 305 N HN 0.539 nan 8.380 nan 0.000 0.505 306 I N 2.582 123.057 120.570 -0.159 0.000 2.382 306 I HA 0.275 4.471 4.170 0.045 0.000 0.285 306 I C 0.645 176.338 176.117 -0.707 0.000 1.007 306 I CA -0.786 60.299 61.300 -0.358 0.000 1.142 306 I CB 1.720 39.417 38.000 -0.504 0.000 1.289 306 I HN 0.466 nan 8.210 nan 0.000 0.453 307 G N 6.634 114.995 108.800 -0.733 0.000 2.320 307 G HA2 0.479 4.466 3.960 0.045 0.000 0.300 307 G HA3 0.479 4.466 3.960 0.045 0.000 0.300 307 G C -1.374 173.120 174.900 -0.678 0.000 1.126 307 G CA -0.219 43.977 45.100 -1.506 0.000 0.896 307 G HN 0.622 nan 8.290 nan 0.000 0.436 308 W N 1.707 122.635 121.300 -0.620 0.000 2.962 308 W HA 0.730 5.417 4.660 0.045 0.000 0.341 308 W C 0.170 176.553 176.519 -0.228 0.000 1.155 308 W CA -2.616 54.553 57.345 -0.294 0.000 1.165 308 W CB 1.455 30.822 29.460 -0.156 0.000 1.435 308 W HN 0.413 nan 8.180 nan 0.000 0.546 309 R N 0.339 120.898 120.500 0.099 0.000 2.156 309 R HA 0.239 4.606 4.340 0.045 0.000 0.207 309 R C -0.289 175.957 176.300 -0.090 0.000 1.040 309 R CA 0.971 57.075 56.100 0.006 0.000 1.013 309 R CB 0.156 30.457 30.300 0.001 0.000 0.931 309 R HN 0.370 nan 8.270 nan 0.000 0.465 310 K N -0.146 120.139 120.400 -0.192 0.000 2.468 310 K HA 0.381 4.727 4.320 0.045 0.000 0.252 310 K C -2.782 173.345 176.600 -0.789 0.000 0.932 310 K CA -2.190 53.880 56.287 -0.361 0.000 0.794 310 K CB 2.213 34.593 32.500 -0.200 0.000 1.241 310 K HN -0.185 nan 8.250 nan 0.000 0.428 311 P HA 0.225 nan 4.420 nan 0.000 0.275 311 P C -1.128 175.677 177.300 -0.825 0.000 1.227 311 P CA -0.345 61.658 63.100 -1.828 0.000 0.781 311 P CB 0.334 31.367 31.700 -1.110 0.000 0.906 312 F N -1.270 118.207 119.950 -0.787 0.000 2.675 312 F HA 0.602 5.155 4.527 0.045 0.000 0.324 312 F C -0.594 175.164 175.800 -0.070 0.000 1.106 312 F CA -1.674 56.163 58.000 -0.271 0.000 0.970 312 F CB 0.586 39.496 39.000 -0.149 0.000 1.385 312 F HN 0.052 nan 8.300 nan 0.000 0.489 313 D N 0.828 121.335 120.400 0.179 0.000 2.348 313 D HA 0.343 5.010 4.640 0.045 0.000 0.253 313 D C 0.317 176.711 176.300 0.156 0.000 1.161 313 D CA 0.089 54.148 54.000 0.098 0.000 0.876 313 D CB 0.943 41.793 40.800 0.083 0.000 1.160 313 D HN 0.622 nan 8.370 nan 0.000 0.459 314 L N 2.867 124.106 121.223 0.026 0.000 2.653 314 L HA 0.084 4.451 4.340 0.045 0.000 0.231 314 L C 1.931 178.815 176.870 0.023 0.000 1.153 314 L CA 0.073 54.918 54.840 0.008 0.000 0.933 314 L CB -0.038 41.959 42.059 -0.104 0.000 1.175 314 L HN 0.475 nan 8.230 nan 0.000 0.473 315 T N -0.566 114.008 114.554 0.034 0.000 2.708 315 T HA -0.190 4.187 4.350 0.045 0.000 0.266 315 T C 1.656 176.359 174.700 0.005 0.000 1.037 315 T CA 1.535 63.639 62.100 0.007 0.000 1.146 315 T CB -0.050 68.823 68.868 0.008 0.000 0.865 315 T HN 0.424 nan 8.240 nan 0.000 0.435 316 E N 0.624 120.840 120.200 0.028 0.000 2.106 316 E HA -0.002 4.375 4.350 0.045 0.000 0.192 316 E C 2.164 178.766 176.600 0.003 0.000 0.984 316 E CA 0.686 57.094 56.400 0.013 0.000 0.806 316 E CB -0.308 29.402 29.700 0.018 0.000 0.750 316 E HN 0.472 nan 8.360 nan 0.000 0.458 317 I N 1.311 121.893 120.570 0.020 0.000 2.163 317 I HA -0.308 3.889 4.170 0.045 0.000 0.243 317 I C 2.063 178.152 176.117 -0.048 0.000 1.085 317 I CA 1.357 62.653 61.300 -0.006 0.000 1.347 317 I CB -0.210 37.800 38.000 0.016 0.000 1.044 317 I HN 0.003 nan 8.210 nan 0.000 0.408 318 K N 0.426 120.791 120.400 -0.058 0.000 2.280 318 K HA -0.165 4.182 4.320 0.045 0.000 0.202 318 K C 1.859 178.417 176.600 -0.070 0.000 1.047 318 K CA 1.149 57.383 56.287 -0.087 0.000 0.942 318 K CB -0.048 32.395 32.500 -0.094 0.000 0.739 318 K HN 0.411 nan 8.250 nan 0.000 0.457 319 E N 0.282 120.454 120.200 -0.046 0.000 2.166 319 E HA 0.014 4.391 4.350 0.045 0.000 0.192 319 E C 1.854 178.434 176.600 -0.034 0.000 0.967 319 E CA 0.196 56.574 56.400 -0.037 0.000 0.840 319 E CB 0.184 29.870 29.700 -0.024 0.000 0.795 319 E HN 0.163 nan 8.360 nan 0.000 0.470 320 L N 0.949 122.152 121.223 -0.033 0.000 2.109 320 L HA 0.004 4.370 4.340 0.045 0.000 0.207 320 L C 0.577 177.425 176.870 -0.037 0.000 1.086 320 L CA 0.360 55.182 54.840 -0.030 0.000 0.760 320 L CB 0.214 42.256 42.059 -0.028 0.000 0.910 320 L HN 0.075 nan 8.230 nan 0.000 0.437 321 L N 1.421 122.614 121.223 -0.051 0.000 2.515 321 L HA -0.029 4.337 4.340 0.045 0.000 0.281 321 L C 0.085 176.922 176.870 -0.055 0.000 1.131 321 L CA 0.011 54.815 54.840 -0.060 0.000 0.905 321 L CB -0.136 41.870 42.059 -0.089 0.000 1.246 321 L HN 0.106 nan 8.230 nan 0.000 0.463 322 N N 3.411 122.089 118.700 -0.036 0.000 3.324 322 N HA 0.200 4.966 4.740 0.045 0.000 0.302 322 N C -0.761 174.738 175.510 -0.019 0.000 1.360 322 N CA -0.333 52.701 53.050 -0.026 0.000 1.190 322 N CB 0.320 38.800 38.487 -0.012 0.000 1.462 322 N HN 0.319 nan 8.380 nan 0.000 0.532 323 V N -1.619 118.270 119.914 -0.040 0.000 2.667 323 V HA 0.451 4.598 4.120 0.045 0.000 0.308 323 V C 1.118 177.184 176.094 -0.046 0.000 1.048 323 V CA -0.698 61.585 62.300 -0.029 0.000 0.928 323 V CB 1.933 33.729 31.823 -0.046 0.000 1.004 323 V HN 0.254 nan 8.190 nan 0.000 0.444 324 E N 1.351 121.553 120.200 0.004 0.000 2.204 324 E HA -0.090 4.287 4.350 0.045 0.000 0.195 324 E C -0.482 176.051 176.600 -0.112 0.000 0.990 324 E CA 1.713 58.116 56.400 0.005 0.000 0.821 324 E CB 0.117 29.894 29.700 0.128 0.000 0.750 324 E HN 0.773 nan 8.360 nan 0.000 0.477 325 Y N -0.384 119.630 120.300 -0.477 0.000 2.513 325 Y HA 0.422 4.999 4.550 0.044 0.000 0.340 325 Y C -1.865 173.749 175.900 -0.477 0.000 1.055 325 Y CA -1.326 56.377 58.100 -0.661 0.000 1.020 325 Y CB 1.609 39.219 38.460 -1.416 0.000 1.301 325 Y HN -0.105 nan 8.280 nan 0.000 0.453 326 L N 6.073 126.613 121.223 -1.139 0.000 2.470 326 L HA 0.582 4.949 4.340 0.045 0.000 0.268 326 L C -1.839 174.400 176.870 -1.052 0.000 0.964 326 L CA -0.563 53.763 54.840 -0.857 0.000 0.839 326 L CB 1.914 43.684 42.059 -0.481 0.000 1.276 326 L HN 0.681 nan 8.230 nan 0.000 0.403 327 K N 5.029 124.922 120.400 -0.846 0.000 2.207 327 K HA 0.703 5.049 4.320 0.045 0.000 0.255 327 K C -1.495 174.828 176.600 -0.461 0.000 0.941 327 K CA -0.671 55.254 56.287 -0.604 0.000 0.825 327 K CB 1.379 33.602 32.500 -0.461 0.000 1.119 327 K HN 0.740 nan 8.250 nan 0.000 0.430 328 I N 2.983 123.352 120.570 -0.336 0.000 2.447 328 I HA 0.182 4.379 4.170 0.045 0.000 0.287 328 I C -1.309 174.670 176.117 -0.230 0.000 1.023 328 I CA -0.754 60.370 61.300 -0.294 0.000 1.083 328 I CB 2.060 39.886 38.000 -0.290 0.000 1.245 328 I HN 0.574 nan 8.210 nan 0.000 0.434 329 D N 4.191 124.468 120.400 -0.205 0.000 2.414 329 D HA 0.329 4.995 4.640 0.045 0.000 0.232 329 D C -0.063 176.142 176.300 -0.159 0.000 1.070 329 D CA -0.241 53.682 54.000 -0.129 0.000 0.839 329 D CB 1.477 42.242 40.800 -0.058 0.000 1.079 329 D HN 0.503 nan 8.370 nan 0.000 0.521 330 T N -0.054 114.359 114.554 -0.235 0.000 2.928 330 T HA 0.690 5.067 4.350 0.045 0.000 0.284 330 T C -0.490 174.161 174.700 -0.082 0.000 1.008 330 T CA -0.898 60.921 62.100 -0.469 0.000 1.057 330 T CB 1.014 69.364 68.868 -0.863 0.000 1.018 330 T HN 0.520 nan 8.240 nan 0.000 0.493 331 W N -0.016 121.098 121.300 -0.309 0.000 3.075 331 W HA 0.690 5.379 4.660 0.049 0.000 0.334 331 W C -1.648 174.913 176.519 0.071 0.000 1.243 331 W CA -1.264 56.042 57.345 -0.066 0.000 1.170 331 W CB 0.990 30.421 29.460 -0.049 0.000 1.452 331 W HN 0.543 nan 8.180 nan 0.000 0.572 332 R N 1.668 122.363 120.500 0.325 0.000 2.255 332 R HA 0.474 4.841 4.340 0.045 0.000 0.326 332 R C 0.365 176.790 176.300 0.209 0.000 0.986 332 R CA -0.474 55.759 56.100 0.221 0.000 0.847 332 R CB 0.895 31.325 30.300 0.217 0.000 1.111 332 R HN 0.401 nan 8.270 nan 0.000 0.452 333 I N 0.000 120.566 120.570 -0.007 0.000 2.984 333 I HA 0.000 4.197 4.170 0.045 0.000 0.288 333 I CA 0.000 61.344 61.300 0.073 0.000 1.566 333 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494