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_B 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 0.000 176.200 176.300 -0.167 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 4.318 124.625 120.400 -0.155 0.000 2.427 2 K HA 0.884 5.204 4.320 0.001 0.000 0.252 2 K C -1.963 174.419 176.600 -0.363 0.000 0.931 2 K CA -0.534 55.583 56.287 -0.284 0.000 0.793 2 K CB 1.527 33.904 32.500 -0.205 0.000 1.211 2 K HN 0.612 nan 8.250 nan 0.000 0.426 3 F N 0.592 120.185 119.950 -0.596 0.000 2.631 3 F HA 0.747 5.274 4.527 0.001 0.000 0.308 3 F C -1.321 174.263 175.800 -0.360 0.000 1.097 3 F CA -1.214 56.317 58.000 -0.781 0.000 0.952 3 F CB 1.114 39.141 39.000 -1.621 0.000 1.307 3 F HN 0.438 nan 8.300 nan 0.000 0.450 4 A N 1.684 124.496 122.820 -0.013 0.000 2.310 4 A HA 0.531 4.852 4.320 0.001 0.000 0.299 4 A C -1.438 176.395 177.584 0.414 0.000 1.147 4 A CA -0.488 51.669 52.037 0.201 0.000 0.818 4 A CB 0.295 19.427 19.000 0.221 0.000 1.096 4 A HN 1.086 nan 8.150 nan 0.000 0.495 5 H N 2.301 121.607 119.070 0.393 0.000 2.800 5 H HA 0.616 5.173 4.556 0.001 0.000 0.322 5 H C -1.871 173.732 175.328 0.458 0.000 0.979 5 H CA -0.666 55.645 56.048 0.439 0.000 1.277 5 H CB 0.602 30.654 29.762 0.484 0.000 1.484 5 H HN 0.497 nan 8.280 nan 0.000 0.512 6 L N 3.875 125.388 121.223 0.484 0.000 2.309 6 L HA 0.841 5.182 4.340 0.001 0.000 0.261 6 L C -0.725 176.324 176.870 0.299 0.000 1.021 6 L CA -0.517 54.500 54.840 0.294 0.000 0.823 6 L CB 2.118 44.294 42.059 0.194 0.000 1.366 6 L HN 0.796 nan 8.230 nan 0.000 0.423 7 A N -0.253 122.697 122.820 0.216 0.000 2.601 7 A HA 0.603 4.923 4.320 0.001 0.000 0.291 7 A C -1.437 176.252 177.584 0.175 0.000 1.075 7 A CA -0.481 51.693 52.037 0.229 0.000 0.671 7 A CB 1.067 20.249 19.000 0.303 0.000 1.277 7 A HN 0.770 nan 8.150 nan 0.000 0.417 8 D N 0.275 120.779 120.400 0.173 0.000 2.746 8 D HA -0.151 4.490 4.640 0.001 0.000 0.236 8 D C 0.891 177.305 176.300 0.189 0.000 1.129 8 D CA 0.896 55.022 54.000 0.211 0.000 0.691 8 D CB -0.901 40.078 40.800 0.300 0.000 1.077 8 D HN 0.454 nan 8.370 nan 0.000 0.432 9 I N -0.086 120.492 120.570 0.014 0.000 2.353 9 I HA -0.156 4.015 4.170 0.001 0.000 0.248 9 I C 1.376 177.613 176.117 0.200 0.000 1.119 9 I CA 1.282 62.565 61.300 -0.029 0.000 1.417 9 I CB -0.795 36.933 38.000 -0.454 0.000 1.078 9 I HN 0.380 nan 8.210 nan 0.000 0.421 10 H N 1.106 120.180 119.070 0.006 0.000 2.677 10 H HA -0.124 4.433 4.556 0.001 0.000 0.321 10 H C 0.416 175.754 175.328 0.016 0.000 1.171 10 H CA 0.015 56.108 56.048 0.075 0.000 1.139 10 H CB -1.743 28.122 29.762 0.173 0.000 1.515 10 H HN 0.263 nan 8.280 nan 0.000 0.423 11 L N 0.090 121.285 121.223 -0.048 0.000 2.514 11 L HA 0.101 4.442 4.340 0.001 0.000 0.280 11 L C 1.635 178.568 176.870 0.104 0.000 1.223 11 L CA 1.356 56.174 54.840 -0.037 0.000 0.864 11 L CB 0.554 42.444 42.059 -0.283 0.000 1.118 11 L HN 0.688 nan 8.230 nan 0.000 0.494 12 G N 1.950 110.809 108.800 0.098 0.000 2.175 12 G HA2 -0.329 3.632 3.960 0.001 0.000 0.244 12 G HA3 -0.329 3.632 3.960 0.001 0.000 0.244 12 G C -0.097 174.847 174.900 0.073 0.000 0.982 12 G CA -0.232 44.944 45.100 0.125 0.000 0.641 12 G HN 0.641 nan 8.290 nan 0.000 0.527 13 Y N 1.869 121.990 120.300 -0.299 0.000 2.404 13 Y HA 0.510 5.060 4.550 0.001 0.000 0.344 13 Y C 0.465 176.063 175.900 -0.504 0.000 0.995 13 Y CA -0.653 57.066 58.100 -0.635 0.000 1.201 13 Y CB 0.609 38.331 38.460 -1.229 0.000 1.151 13 Y HN 0.243 nan 8.280 nan 0.000 0.517 14 E N 6.481 126.482 120.200 -0.333 0.000 2.122 14 E HA -0.008 4.343 4.350 0.001 0.000 0.288 14 E C -0.417 175.778 176.600 -0.675 0.000 1.260 14 E CA -0.303 55.880 56.400 -0.361 0.000 1.344 14 E CB 0.419 30.055 29.700 -0.107 0.000 1.337 14 E HN 0.655 nan 8.360 nan 0.000 0.484 15 Q N 1.085 120.095 119.800 -1.317 0.000 2.304 15 Q HA -0.138 4.202 4.340 0.001 0.000 0.301 15 Q C -0.367 175.106 176.000 -0.877 0.000 1.063 15 Q CA 0.568 55.422 55.803 -1.583 0.000 0.947 15 Q CB 0.082 27.863 28.738 -1.595 0.000 1.201 15 Q HN 0.612 nan 8.270 nan 0.000 0.389 16 F N 2.622 122.233 119.950 -0.565 0.000 3.084 16 F HA -0.354 4.173 4.527 0.001 0.000 0.286 16 F C 0.374 175.961 175.800 -0.356 0.000 0.855 16 F CA 0.473 58.163 58.000 -0.517 0.000 1.091 16 F CB -1.966 36.599 39.000 -0.725 0.000 1.177 16 F HN 0.895 nan 8.300 nan 0.000 0.542 17 H N -2.796 116.236 119.070 -0.064 0.000 3.080 17 H HA -0.165 4.392 4.556 0.001 0.000 0.254 17 H C 0.382 175.689 175.328 -0.034 0.000 1.179 17 H CA 1.312 57.339 56.048 -0.035 0.000 1.144 17 H CB -1.473 28.297 29.762 0.014 0.000 1.261 17 H HN 0.523 nan 8.280 nan 0.000 0.333 18 K N 1.350 121.757 120.400 0.012 0.000 2.264 18 K HA 0.196 4.517 4.320 0.001 0.000 0.277 18 K C -1.781 174.822 176.600 0.006 0.000 1.067 18 K CA -1.705 54.602 56.287 0.033 0.000 0.900 18 K CB 1.382 33.924 32.500 0.069 0.000 1.124 18 K HN -0.091 nan 8.250 nan 0.000 0.469 19 P HA -0.255 nan 4.420 nan 0.000 0.218 19 P C 1.220 178.544 177.300 0.040 0.000 1.146 19 P CA 1.095 64.211 63.100 0.026 0.000 0.813 19 P CB 0.256 31.977 31.700 0.035 0.000 0.778 20 Q N -0.434 119.401 119.800 0.058 0.000 2.124 20 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 20 Q C 2.067 178.119 176.000 0.087 0.000 0.977 20 Q CA 1.280 57.128 55.803 0.075 0.000 0.850 20 Q CB -0.109 28.687 28.738 0.096 0.000 0.901 20 Q HN 0.042 nan 8.270 nan 0.000 0.429 21 R N 0.597 121.150 120.500 0.089 0.000 2.092 21 R HA -0.098 4.243 4.340 0.001 0.000 0.231 21 R C 2.114 178.517 176.300 0.171 0.000 1.119 21 R CA 1.075 57.245 56.100 0.116 0.000 0.970 21 R CB -0.633 29.695 30.300 0.047 0.000 0.864 21 R HN 0.434 nan 8.270 nan 0.000 0.440 22 E N 1.595 121.823 120.200 0.046 0.000 2.085 22 E HA -0.217 4.134 4.350 0.001 0.000 0.194 22 E C 1.423 178.104 176.600 0.134 0.000 0.994 22 E CA 1.481 57.911 56.400 0.051 0.000 0.801 22 E CB 0.148 29.848 29.700 -0.000 0.000 0.743 22 E HN 0.417 nan 8.360 nan 0.000 0.453 23 E N 0.232 120.493 120.200 0.101 0.000 2.106 23 E HA -0.156 4.194 4.350 0.001 0.000 0.192 23 E C 2.142 178.799 176.600 0.096 0.000 0.984 23 E CA 1.103 57.557 56.400 0.089 0.000 0.806 23 E CB -0.042 29.696 29.700 0.062 0.000 0.750 23 E HN 0.354 nan 8.360 nan 0.000 0.458 24 E N -0.129 120.129 120.200 0.096 0.000 2.110 24 E HA -0.164 4.186 4.350 0.001 0.000 0.193 24 E C 1.660 178.267 176.600 0.012 0.000 0.988 24 E CA 0.755 57.173 56.400 0.030 0.000 0.804 24 E CB -0.076 29.612 29.700 -0.020 0.000 0.745 24 E HN 0.202 nan 8.360 nan 0.000 0.458 25 F N 0.706 120.652 119.950 -0.007 0.000 2.146 25 F HA -0.149 4.378 4.527 0.001 0.000 0.298 25 F C 2.372 178.198 175.800 0.044 0.000 1.096 25 F CA 1.179 59.188 58.000 0.016 0.000 1.275 25 F CB -0.371 38.648 39.000 0.032 0.000 1.008 25 F HN 0.009 nan 8.300 nan 0.000 0.480 26 A N -0.539 122.419 122.820 0.230 0.000 1.898 26 A HA -0.215 4.105 4.320 0.001 0.000 0.216 26 A C 2.026 179.693 177.584 0.139 0.000 1.181 26 A CA 1.852 53.997 52.037 0.180 0.000 0.620 26 A CB -0.729 18.353 19.000 0.137 0.000 0.819 26 A HN 0.334 nan 8.150 nan 0.000 0.442 27 E N 0.155 120.403 120.200 0.081 0.000 2.106 27 E HA -0.023 4.328 4.350 0.001 0.000 0.192 27 E C 1.996 178.600 176.600 0.008 0.000 0.984 27 E CA 1.336 57.754 56.400 0.029 0.000 0.806 27 E CB -0.390 29.316 29.700 0.010 0.000 0.750 27 E HN 0.480 nan 8.360 nan 0.000 0.458 28 A N 0.108 122.929 122.820 0.003 0.000 1.877 28 A HA -0.164 4.157 4.320 0.001 0.000 0.216 28 A C 2.251 179.859 177.584 0.041 0.000 1.186 28 A CA 1.427 53.451 52.037 -0.021 0.000 0.620 28 A CB -1.070 17.873 19.000 -0.094 0.000 0.822 28 A HN 0.500 nan 8.150 nan 0.000 0.443 29 F N 0.443 120.342 119.950 -0.085 0.000 2.069 29 F HA -0.234 4.293 4.527 0.001 0.000 0.298 29 F C 2.401 178.128 175.800 -0.123 0.000 1.113 29 F CA 2.129 60.064 58.000 -0.109 0.000 1.214 29 F CB -0.074 38.880 39.000 -0.076 0.000 0.978 29 F HN 0.218 nan 8.300 nan 0.000 0.474 30 K N 0.477 120.797 120.400 -0.133 0.000 2.034 30 K HA -0.299 4.021 4.320 0.001 0.000 0.214 30 K C 1.801 178.282 176.600 -0.197 0.000 1.051 30 K CA 2.146 58.310 56.287 -0.205 0.000 0.931 30 K CB -0.351 32.097 32.500 -0.086 0.000 0.715 30 K HN 0.264 nan 8.250 nan 0.000 0.446 31 N N 0.462 119.088 118.700 -0.124 0.000 2.094 31 N HA -0.191 4.550 4.740 0.001 0.000 0.191 31 N C 1.686 177.110 175.510 -0.143 0.000 1.023 31 N CA 1.586 54.574 53.050 -0.104 0.000 0.857 31 N CB -0.538 37.913 38.487 -0.060 0.000 1.013 31 N HN 0.371 nan 8.380 nan 0.000 0.426 32 A N 1.152 123.832 122.820 -0.232 0.000 1.902 32 A HA -0.041 4.280 4.320 0.001 0.000 0.217 32 A C 2.420 179.690 177.584 -0.523 0.000 1.181 32 A CA 0.914 52.653 52.037 -0.498 0.000 0.623 32 A CB -0.723 17.842 19.000 -0.726 0.000 0.818 32 A HN 0.222 nan 8.150 nan 0.000 0.443 33 L N -0.891 120.036 121.223 -0.494 0.000 2.046 33 L HA -0.201 4.139 4.340 0.001 0.000 0.208 33 L C 2.581 179.294 176.870 -0.262 0.000 1.077 33 L CA 1.671 56.257 54.840 -0.424 0.000 0.747 33 L CB -0.603 41.136 42.059 -0.533 0.000 0.896 33 L HN 0.456 nan 8.230 nan 0.000 0.432 34 E N 0.332 120.403 120.200 -0.215 0.000 2.072 34 E HA -0.182 4.168 4.350 0.001 0.000 0.191 34 E C 2.310 178.842 176.600 -0.113 0.000 0.985 34 E CA 1.015 57.326 56.400 -0.148 0.000 0.801 34 E CB -0.047 29.584 29.700 -0.114 0.000 0.750 34 E HN 0.447 nan 8.360 nan 0.000 0.452 35 I N 1.080 121.606 120.570 -0.073 0.000 2.208 35 I HA -0.304 3.866 4.170 0.001 0.000 0.245 35 I C 2.507 178.632 176.117 0.014 0.000 1.097 35 I CA 1.007 62.310 61.300 0.006 0.000 1.363 35 I CB -0.333 37.749 38.000 0.137 0.000 1.051 35 I HN 0.111 nan 8.210 nan 0.000 0.413 36 A N 0.418 123.228 122.820 -0.016 0.000 1.898 36 A HA -0.130 4.190 4.320 0.001 0.000 0.216 36 A C 2.432 179.961 177.584 -0.093 0.000 1.181 36 A CA 1.611 53.634 52.037 -0.023 0.000 0.620 36 A CB -0.893 18.060 19.000 -0.079 0.000 0.819 36 A HN 0.232 nan 8.150 nan 0.000 0.442 37 V N -0.071 119.750 119.914 -0.156 0.000 2.295 37 V HA -0.340 3.780 4.120 0.001 0.000 0.246 37 V C 2.629 178.603 176.094 -0.200 0.000 1.049 37 V CA 2.324 64.476 62.300 -0.246 0.000 1.024 37 V CB -1.015 30.564 31.823 -0.407 0.000 0.648 37 V HN 0.643 nan 8.190 nan 0.000 0.447 38 Q N -0.482 119.230 119.800 -0.146 0.000 2.181 38 Q HA -0.205 4.136 4.340 0.001 0.000 0.205 38 Q C 2.132 178.082 176.000 -0.084 0.000 0.980 38 Q CA 1.412 57.153 55.803 -0.103 0.000 0.862 38 Q CB -0.131 28.560 28.738 -0.079 0.000 0.905 38 Q HN 0.621 nan 8.270 nan 0.000 0.429 39 E N 0.201 120.354 120.200 -0.078 0.000 2.511 39 E HA -0.042 4.308 4.350 0.001 0.000 0.196 39 E C -0.087 176.467 176.600 -0.077 0.000 1.066 39 E CA 0.089 56.443 56.400 -0.076 0.000 0.871 39 E CB 0.136 29.792 29.700 -0.073 0.000 0.863 39 E HN 0.356 nan 8.360 nan 0.000 0.520 40 N N 0.572 119.226 118.700 -0.078 0.000 2.776 40 N HA -0.150 4.591 4.740 0.001 0.000 0.249 40 N C 0.323 175.800 175.510 -0.054 0.000 1.111 40 N CA 0.861 53.876 53.050 -0.058 0.000 0.711 40 N CB -2.089 36.375 38.487 -0.038 0.000 1.065 40 N HN 0.119 nan 8.380 nan 0.000 0.556 41 V N -1.986 117.881 119.914 -0.077 0.000 2.872 41 V HA 0.101 4.221 4.120 0.001 0.000 0.307 41 V C 1.483 177.529 176.094 -0.080 0.000 1.072 41 V CA 0.208 62.443 62.300 -0.109 0.000 1.148 41 V CB 1.095 32.838 31.823 -0.133 0.000 0.954 41 V HN 0.029 nan 8.190 nan 0.000 0.490 42 D N 2.666 122.989 120.400 -0.129 0.000 2.123 42 D HA 0.112 4.753 4.640 0.001 0.000 0.200 42 D C 0.340 176.558 176.300 -0.137 0.000 0.976 42 D CA 2.212 56.162 54.000 -0.083 0.000 0.831 42 D CB 0.153 40.888 40.800 -0.109 0.000 0.974 42 D HN 0.779 nan 8.370 nan 0.000 0.469 43 F N -1.389 118.420 119.950 -0.235 0.000 2.741 43 F HA 0.552 5.079 4.527 0.001 0.000 0.313 43 F C -1.621 174.194 175.800 0.025 0.000 1.153 43 F CA -1.361 56.542 58.000 -0.162 0.000 0.931 43 F CB 1.018 39.895 39.000 -0.203 0.000 1.335 43 F HN -0.386 nan 8.300 nan 0.000 0.460 44 I N 2.451 123.176 120.570 0.258 0.000 2.569 44 I HA 0.476 4.647 4.170 0.001 0.000 0.296 44 I C -1.149 175.199 176.117 0.386 0.000 1.028 44 I CA -0.886 60.546 61.300 0.220 0.000 1.082 44 I CB 2.181 40.252 38.000 0.120 0.000 1.264 44 I HN 0.488 nan 8.210 nan 0.000 0.429 45 L N 6.641 128.090 121.223 0.377 0.000 2.296 45 L HA 0.574 4.914 4.340 0.001 0.000 0.286 45 L C -0.705 176.372 176.870 0.345 0.000 1.023 45 L CA -0.580 54.480 54.840 0.365 0.000 0.812 45 L CB 1.676 43.912 42.059 0.295 0.000 1.223 45 L HN 0.442 nan 8.230 nan 0.000 0.421 46 I N 3.091 123.831 120.570 0.284 0.000 2.390 46 I HA 0.289 4.460 4.170 0.001 0.000 0.283 46 I C 0.552 176.810 176.117 0.235 0.000 1.016 46 I CA -0.269 61.178 61.300 0.245 0.000 1.151 46 I CB 1.789 39.884 38.000 0.158 0.000 1.293 46 I HN 0.665 nan 8.210 nan 0.000 0.458 47 A N 5.604 128.607 122.820 0.305 0.000 3.117 47 A HA 0.639 4.959 4.320 0.001 0.000 0.255 47 A C 0.902 178.701 177.584 0.357 0.000 1.583 47 A CA 0.252 52.473 52.037 0.306 0.000 1.234 47 A CB -0.938 18.288 19.000 0.375 0.000 1.076 47 A HN 1.059 nan 8.150 nan 0.000 0.653 48 G N -0.065 108.855 108.800 0.201 0.000 2.690 48 G HA2 0.184 4.145 3.960 0.001 0.000 0.686 48 G HA3 0.184 4.145 3.960 0.001 0.000 0.686 48 G C -0.330 174.536 174.900 -0.057 0.000 1.277 48 G CA -0.291 44.820 45.100 0.019 0.000 0.799 48 G HN 0.816 nan 8.290 nan 0.000 0.613 49 D N -1.463 118.780 120.400 -0.261 0.000 2.723 49 D HA -0.178 4.463 4.640 0.001 0.000 0.236 49 D C 1.683 177.801 176.300 -0.303 0.000 1.138 49 D CA 1.273 55.080 54.000 -0.322 0.000 0.676 49 D CB -0.903 39.680 40.800 -0.362 0.000 1.069 49 D HN 1.059 nan 8.370 nan 0.000 0.430 50 L N -0.970 120.125 121.223 -0.213 0.000 2.042 50 L HA 0.005 4.345 4.340 0.001 0.000 0.210 50 L C 0.551 177.104 176.870 -0.529 0.000 1.076 50 L CA 1.862 56.466 54.840 -0.392 0.000 0.749 50 L CB -0.079 41.767 42.059 -0.355 0.000 0.893 50 L HN 0.122 nan 8.230 nan 0.000 0.432 51 F N -1.792 118.035 119.950 -0.205 0.000 2.470 51 F HA 0.254 4.781 4.527 0.001 0.000 0.329 51 F C 1.709 177.412 175.800 -0.162 0.000 1.072 51 F CA -0.341 57.581 58.000 -0.129 0.000 0.989 51 F CB 0.672 39.624 39.000 -0.080 0.000 1.193 51 F HN -0.046 nan 8.300 nan 0.000 0.481 52 H N -0.001 119.104 119.070 0.059 0.000 2.495 52 H HA 0.029 4.585 4.556 0.001 0.000 0.287 52 H C 0.287 175.644 175.328 0.048 0.000 1.033 52 H CA 0.924 57.014 56.048 0.070 0.000 1.307 52 H CB 0.509 30.332 29.762 0.102 0.000 1.401 52 H HN 0.434 nan 8.280 nan 0.000 0.555 53 S N -0.610 115.116 115.700 0.043 0.000 2.568 53 S HA 0.213 4.683 4.470 0.001 0.000 0.293 53 S C 0.988 175.550 174.600 -0.063 0.000 1.089 53 S CA -0.193 57.979 58.200 -0.048 0.000 0.945 53 S CB 1.769 64.982 63.200 0.021 0.000 1.077 53 S HN 0.348 nan 8.310 nan 0.000 0.485 54 S N 2.482 118.127 115.700 -0.092 0.000 2.558 54 S HA 0.273 4.744 4.470 0.001 0.000 0.217 54 S C 0.745 175.270 174.600 -0.124 0.000 0.975 54 S CA -0.088 58.047 58.200 -0.109 0.000 0.912 54 S CB -0.245 62.901 63.200 -0.091 0.000 0.776 54 S HN 0.664 nan 8.310 nan 0.000 0.526 55 R N 2.251 122.691 120.500 -0.100 0.000 2.629 55 R HA 0.362 4.703 4.340 0.001 0.000 0.277 55 R C -2.919 173.337 176.300 -0.074 0.000 1.637 55 R CA -1.734 54.311 56.100 -0.091 0.000 1.663 55 R CB 1.081 31.349 30.300 -0.052 0.000 1.228 55 R HN 0.343 nan 8.270 nan 0.000 0.632 56 P HA 0.039 nan 4.420 nan 0.000 0.274 56 P C -0.137 177.152 177.300 -0.019 0.000 1.231 56 P CA -0.154 62.919 63.100 -0.044 0.000 0.790 56 P CB 1.150 32.795 31.700 -0.092 0.000 0.951 57 S N 1.664 117.384 115.700 0.033 0.000 2.576 57 S HA 0.121 4.592 4.470 0.001 0.000 0.272 57 S C -1.577 173.042 174.600 0.032 0.000 1.352 57 S CA -0.654 57.565 58.200 0.032 0.000 1.021 57 S CB -0.454 62.776 63.200 0.050 0.000 0.887 57 S HN 0.274 nan 8.310 nan 0.000 0.542 58 P HA 0.013 nan 4.420 nan 0.000 0.218 58 P C 1.669 178.992 177.300 0.039 0.000 1.148 58 P CA 1.617 64.731 63.100 0.024 0.000 0.822 58 P CB -0.497 31.213 31.700 0.017 0.000 0.784 59 G N -1.118 107.709 108.800 0.045 0.000 2.408 59 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 59 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 59 G C 1.468 176.417 174.900 0.082 0.000 1.150 59 G CA 1.272 46.404 45.100 0.054 0.000 0.776 59 G HN 0.184 nan 8.290 nan 0.000 0.542 60 T N 1.304 115.923 114.554 0.108 0.000 2.777 60 T HA 0.005 4.356 4.350 0.001 0.000 0.266 60 T C 2.432 177.274 174.700 0.238 0.000 1.040 60 T CA 0.727 62.932 62.100 0.175 0.000 1.141 60 T CB -0.166 68.831 68.868 0.215 0.000 0.868 60 T HN 0.141 nan 8.240 nan 0.000 0.444 61 L N 0.492 121.825 121.223 0.183 0.000 2.017 61 L HA -0.130 4.211 4.340 0.001 0.000 0.208 61 L C 2.694 179.642 176.870 0.130 0.000 1.073 61 L CA 1.506 56.452 54.840 0.176 0.000 0.745 61 L CB -0.460 41.638 42.059 0.065 0.000 0.894 61 L HN 0.197 nan 8.230 nan 0.000 0.432 62 K N 0.075 120.517 120.400 0.071 0.000 2.044 62 K HA -0.231 4.090 4.320 0.001 0.000 0.210 62 K C 2.174 178.807 176.600 0.055 0.000 1.049 62 K CA 1.600 57.909 56.287 0.035 0.000 0.927 62 K CB -0.099 32.412 32.500 0.019 0.000 0.713 62 K HN 0.246 nan 8.250 nan 0.000 0.443 63 K N 0.107 120.557 120.400 0.084 0.000 2.026 63 K HA -0.126 4.195 4.320 0.001 0.000 0.208 63 K C 2.238 178.902 176.600 0.108 0.000 1.048 63 K CA 1.296 57.635 56.287 0.087 0.000 0.929 63 K CB -0.164 32.395 32.500 0.097 0.000 0.713 63 K HN 0.144 nan 8.250 nan 0.000 0.439 64 A N 1.456 124.364 122.820 0.147 0.000 1.902 64 A HA -0.144 4.177 4.320 0.001 0.000 0.217 64 A C 2.110 179.786 177.584 0.153 0.000 1.181 64 A CA 1.261 53.394 52.037 0.159 0.000 0.623 64 A CB -0.571 18.564 19.000 0.225 0.000 0.818 64 A HN 0.182 nan 8.150 nan 0.000 0.443 65 I N -0.296 120.345 120.570 0.119 0.000 2.226 65 I HA -0.290 3.881 4.170 0.001 0.000 0.245 65 I C 2.957 179.090 176.117 0.027 0.000 1.100 65 I CA 1.113 62.445 61.300 0.053 0.000 1.374 65 I CB -0.298 37.680 38.000 -0.036 0.000 1.057 65 I HN 0.363 nan 8.210 nan 0.000 0.413 66 A N 0.788 123.622 122.820 0.024 0.000 1.898 66 A HA -0.120 4.200 4.320 0.001 0.000 0.216 66 A C 2.280 179.867 177.584 0.005 0.000 1.181 66 A CA 1.260 53.302 52.037 0.007 0.000 0.620 66 A CB -0.785 18.220 19.000 0.008 0.000 0.819 66 A HN 0.366 nan 8.150 nan 0.000 0.442 67 L N -0.830 120.407 121.223 0.024 0.000 2.083 67 L HA -0.134 4.206 4.340 0.001 0.000 0.209 67 L C 2.314 179.145 176.870 -0.065 0.000 1.083 67 L CA 0.934 55.756 54.840 -0.031 0.000 0.752 67 L CB -0.443 41.636 42.059 0.033 0.000 0.899 67 L HN 0.332 nan 8.230 nan 0.000 0.433 68 L N -0.807 120.431 121.223 0.025 0.000 2.478 68 L HA -0.107 4.234 4.340 0.001 0.000 0.223 68 L C 2.560 179.436 176.870 0.010 0.000 1.140 68 L CA 0.235 55.091 54.840 0.028 0.000 0.842 68 L CB -0.345 41.774 42.059 0.100 0.000 0.953 68 L HN 0.292 nan 8.230 nan 0.000 0.452 69 Q N 0.024 119.827 119.800 0.005 0.000 2.226 69 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 69 Q C 2.258 178.263 176.000 0.010 0.000 0.975 69 Q CA 1.374 57.180 55.803 0.005 0.000 0.866 69 Q CB -0.118 28.616 28.738 -0.006 0.000 0.915 69 Q HN 0.566 nan 8.270 nan 0.000 0.440 70 I N 1.686 122.251 120.570 -0.007 0.000 2.069 70 I HA -0.269 3.901 4.170 0.001 0.000 0.237 70 I C -0.567 175.612 176.117 0.105 0.000 1.053 70 I CA 1.581 62.896 61.300 0.025 0.000 1.311 70 I CB -1.637 36.328 38.000 -0.059 0.000 1.030 70 I HN 0.156 nan 8.210 nan 0.000 0.398 71 P HA -0.187 nan 4.420 nan 0.000 0.218 71 P C 1.407 178.768 177.300 0.101 0.000 1.149 71 P CA 1.556 64.692 63.100 0.059 0.000 0.817 71 P CB -0.030 31.667 31.700 -0.005 0.000 0.785 72 K N 1.019 121.459 120.400 0.067 0.000 2.063 72 K HA -0.171 4.149 4.320 0.001 0.000 0.208 72 K C 2.129 178.758 176.600 0.047 0.000 1.048 72 K CA 1.441 57.766 56.287 0.064 0.000 0.928 72 K CB -0.703 31.826 32.500 0.048 0.000 0.713 72 K HN -0.059 nan 8.250 nan 0.000 0.442 73 E N -0.141 120.064 120.200 0.008 0.000 2.209 73 E HA -0.186 4.165 4.350 0.001 0.000 0.196 73 E C 0.968 177.423 176.600 -0.241 0.000 0.993 73 E CA 1.050 57.374 56.400 -0.127 0.000 0.819 73 E CB -0.098 29.475 29.700 -0.211 0.000 0.745 73 E HN 0.577 nan 8.360 nan 0.000 0.477 74 H N -0.729 118.353 119.070 0.020 0.000 2.505 74 H HA 0.212 4.768 4.556 0.001 0.000 0.286 74 H C 0.159 175.518 175.328 0.051 0.000 1.072 74 H CA -0.023 56.042 56.048 0.027 0.000 1.141 74 H CB 0.611 30.380 29.762 0.012 0.000 1.550 74 H HN -0.082 nan 8.280 nan 0.000 0.547 75 S N 0.891 116.676 115.700 0.142 0.000 3.641 75 S HA -0.171 4.300 4.470 0.001 0.000 0.346 75 S C 0.310 175.005 174.600 0.158 0.000 1.074 75 S CA 0.269 58.560 58.200 0.152 0.000 1.026 75 S CB -1.784 61.508 63.200 0.154 0.000 0.908 75 S HN 0.383 nan 8.310 nan 0.000 0.479 76 I N 2.570 123.210 120.570 0.118 0.000 2.330 76 I HA 0.292 4.463 4.170 0.001 0.000 0.286 76 I C -1.883 174.228 176.117 -0.009 0.000 1.025 76 I CA -2.255 59.087 61.300 0.069 0.000 1.197 76 I CB 1.245 39.276 38.000 0.051 0.000 1.358 76 I HN -0.042 nan 8.210 nan 0.000 0.467 77 P HA 0.096 nan 4.420 nan 0.000 0.272 77 P C -0.629 176.508 177.300 -0.271 0.000 1.223 77 P CA -0.131 62.754 63.100 -0.359 0.000 0.784 77 P CB 1.391 32.410 31.700 -1.135 0.000 0.923 78 V N 3.670 123.468 119.914 -0.194 0.000 2.350 78 V HA 0.296 4.416 4.120 0.001 0.000 0.285 78 V C -0.087 175.938 176.094 -0.116 0.000 1.014 78 V CA -0.362 61.901 62.300 -0.061 0.000 0.831 78 V CB 0.222 32.069 31.823 0.041 0.000 1.000 78 V HN 0.333 nan 8.190 nan 0.000 0.433 79 F N 3.433 123.481 119.950 0.162 0.000 2.404 79 F HA 0.783 5.311 4.527 0.001 0.000 0.345 79 F C 0.616 176.495 175.800 0.131 0.000 1.110 79 F CA -0.151 57.931 58.000 0.137 0.000 1.130 79 F CB 1.542 40.563 39.000 0.035 0.000 1.129 79 F HN 0.575 nan 8.300 nan 0.000 0.500 80 A N 3.921 126.905 122.820 0.273 0.000 2.532 80 A HA 0.941 5.262 4.320 0.001 0.000 0.290 80 A C -1.034 176.643 177.584 0.154 0.000 1.143 80 A CA -0.761 51.391 52.037 0.193 0.000 0.728 80 A CB 1.637 20.725 19.000 0.146 0.000 1.317 80 A HN 0.776 nan 8.150 nan 0.000 0.414 81 I N -2.298 118.345 120.570 0.122 0.000 2.934 81 I HA 0.783 4.953 4.170 0.001 0.000 0.306 81 I C -0.771 175.374 176.117 0.047 0.000 1.110 81 I CA -1.026 60.327 61.300 0.088 0.000 1.019 81 I CB 1.965 40.020 38.000 0.091 0.000 1.227 81 I HN 0.510 nan 8.210 nan 0.000 0.434 82 E N 1.867 122.074 120.200 0.013 0.000 2.366 82 E HA 0.554 4.904 4.350 0.001 0.000 0.266 82 E C 0.243 176.756 176.600 -0.145 0.000 1.051 82 E CA -0.068 56.300 56.400 -0.052 0.000 0.884 82 E CB 1.291 30.963 29.700 -0.046 0.000 1.006 82 E HN 0.825 nan 8.360 nan 0.000 0.417 83 G N 1.024 109.605 108.800 -0.365 0.000 2.671 83 G HA2 0.047 4.008 3.960 0.001 0.000 0.275 83 G HA3 0.047 4.008 3.960 0.001 0.000 0.275 83 G C 0.613 175.193 174.900 -0.533 0.000 1.368 83 G CA -0.491 44.065 45.100 -0.907 0.000 1.044 83 G HN 0.615 nan 8.290 nan 0.000 0.543 84 N N -0.520 117.773 118.700 -0.679 0.000 2.244 84 N HA -0.110 4.631 4.740 0.001 0.000 0.183 84 N C 1.825 177.141 175.510 -0.323 0.000 1.016 84 N CA 1.668 54.319 53.050 -0.665 0.000 0.866 84 N CB -0.334 37.536 38.487 -1.029 0.000 0.980 84 N HN 0.251 nan 8.380 nan 0.000 0.430 85 S N 0.999 116.540 115.700 -0.265 0.000 2.387 85 S HA -0.085 4.385 4.470 0.001 0.000 0.226 85 S C 0.946 175.440 174.600 -0.177 0.000 1.026 85 S CA 1.350 59.429 58.200 -0.201 0.000 0.972 85 S CB -0.129 62.949 63.200 -0.203 0.000 0.814 85 S HN 0.709 nan 8.310 nan 0.000 0.477 86 D N 0.862 121.159 120.400 -0.171 0.000 2.433 86 D HA 0.014 4.654 4.640 0.001 0.000 0.211 86 D C 0.547 176.789 176.300 -0.097 0.000 1.114 86 D CA -0.348 53.589 54.000 -0.105 0.000 0.837 86 D CB -0.288 40.502 40.800 -0.016 0.000 0.984 86 D HN 0.390 nan 8.370 nan 0.000 0.505 87 R N 0.832 121.270 120.500 -0.103 0.000 2.679 87 R HA 0.409 4.750 4.340 0.001 0.000 0.269 87 R C -0.103 176.159 176.300 -0.064 0.000 1.076 87 R CA -0.287 55.771 56.100 -0.071 0.000 1.160 87 R CB 0.041 30.314 30.300 -0.046 0.000 1.054 87 R HN -0.007 nan 8.270 nan 0.000 0.507 88 T N -0.718 113.802 114.554 -0.056 0.000 2.856 88 T HA 0.174 4.525 4.350 0.001 0.000 0.283 88 T C 0.741 175.415 174.700 -0.042 0.000 1.008 88 T CA -1.038 61.032 62.100 -0.050 0.000 0.997 88 T CB 2.062 70.898 68.868 -0.053 0.000 0.992 88 T HN 0.602 nan 8.240 nan 0.000 0.454 89 Q N 1.232 121.012 119.800 -0.033 0.000 2.016 89 Q HA 0.087 4.427 4.340 0.001 0.000 0.200 89 Q C 0.577 176.559 176.000 -0.030 0.000 0.978 89 Q CA 1.263 57.048 55.803 -0.030 0.000 0.833 89 Q CB 0.071 28.799 28.738 -0.017 0.000 0.895 89 Q HN 0.611 nan 8.270 nan 0.000 0.427 90 R N -0.523 119.962 120.500 -0.026 0.000 2.562 90 R HA 0.497 4.837 4.340 0.001 0.000 0.298 90 R C -0.154 176.130 176.300 -0.027 0.000 0.961 90 R CA 0.271 56.358 56.100 -0.023 0.000 0.881 90 R CB 1.823 32.114 30.300 -0.016 0.000 1.159 90 R HN 0.360 nan 8.270 nan 0.000 0.450 91 G N 3.264 112.048 108.800 -0.026 0.000 2.756 91 G HA2 -0.180 3.780 3.960 0.001 0.000 0.678 91 G HA3 -0.180 3.780 3.960 0.001 0.000 0.678 91 G C -2.754 172.124 174.900 -0.036 0.000 1.349 91 G CA -1.291 43.792 45.100 -0.029 0.000 0.847 91 G HN 0.399 nan 8.290 nan 0.000 0.548 92 P HA 0.425 nan 4.420 nan 0.000 0.271 92 P C 0.408 177.673 177.300 -0.059 0.000 1.218 92 P CA 0.343 63.413 63.100 -0.049 0.000 0.780 92 P CB 1.123 32.790 31.700 -0.056 0.000 0.901 93 S N 0.788 116.451 115.700 -0.061 0.000 2.730 93 S HA 0.173 4.644 4.470 0.001 0.000 0.284 93 S C 1.189 175.729 174.600 -0.100 0.000 1.153 93 S CA -0.537 57.617 58.200 -0.078 0.000 0.995 93 S CB 0.742 63.904 63.200 -0.062 0.000 1.058 93 S HN 0.235 nan 8.310 nan 0.000 0.552 94 V N 1.033 120.854 119.914 -0.156 0.000 2.568 94 V HA -0.102 4.018 4.120 0.001 0.000 0.253 94 V C 1.958 177.989 176.094 -0.105 0.000 1.072 94 V CA 1.809 63.972 62.300 -0.229 0.000 1.084 94 V CB -1.012 30.476 31.823 -0.559 0.000 0.676 94 V HN 0.809 nan 8.190 nan 0.000 0.469 95 L N -0.137 121.067 121.223 -0.031 0.000 2.109 95 L HA -0.139 4.202 4.340 0.001 0.000 0.207 95 L C 2.232 179.095 176.870 -0.012 0.000 1.086 95 L CA 2.141 57.003 54.840 0.037 0.000 0.760 95 L CB -0.743 41.351 42.059 0.057 0.000 0.910 95 L HN 0.448 nan 8.230 nan 0.000 0.437 96 N N 0.022 118.697 118.700 -0.043 0.000 2.166 96 N HA -0.220 4.520 4.740 0.001 0.000 0.186 96 N C 1.725 177.160 175.510 -0.124 0.000 1.019 96 N CA 0.777 53.784 53.050 -0.072 0.000 0.856 96 N CB -0.102 38.346 38.487 -0.065 0.000 0.993 96 N HN 0.117 nan 8.380 nan 0.000 0.426 97 L N 1.197 122.351 121.223 -0.115 0.000 2.017 97 L HA -0.065 4.275 4.340 0.001 0.000 0.208 97 L C 1.696 178.448 176.870 -0.196 0.000 1.073 97 L CA 1.490 56.234 54.840 -0.159 0.000 0.745 97 L CB -0.505 41.524 42.059 -0.051 0.000 0.894 97 L HN 0.208 nan 8.230 nan 0.000 0.432 98 L N -0.623 120.604 121.223 0.006 0.000 2.131 98 L HA -0.205 4.135 4.340 0.001 0.000 0.210 98 L C 2.555 179.404 176.870 -0.036 0.000 1.092 98 L CA 1.535 56.459 54.840 0.139 0.000 0.759 98 L CB -0.660 41.508 42.059 0.181 0.000 0.903 98 L HN 0.465 nan 8.230 nan 0.000 0.435 99 E N 0.453 120.566 120.200 -0.144 0.000 2.110 99 E HA -0.247 4.104 4.350 0.001 0.000 0.193 99 E C 1.499 177.935 176.600 -0.273 0.000 0.988 99 E CA 1.336 57.599 56.400 -0.228 0.000 0.804 99 E CB 0.131 29.725 29.700 -0.176 0.000 0.745 99 E HN 0.426 nan 8.360 nan 0.000 0.458 100 D N -0.226 119.946 120.400 -0.381 0.000 2.265 100 D HA -0.166 4.475 4.640 0.001 0.000 0.208 100 D C 0.920 176.931 176.300 -0.482 0.000 0.977 100 D CA 0.875 54.589 54.000 -0.476 0.000 0.871 100 D CB -0.128 40.275 40.800 -0.663 0.000 0.925 100 D HN 0.303 nan 8.370 nan 0.000 0.485 101 F N -0.542 119.373 119.950 -0.058 0.000 2.693 101 F HA 0.328 4.855 4.527 0.001 0.000 0.303 101 F C 1.835 177.598 175.800 -0.062 0.000 1.097 101 F CA -0.099 57.875 58.000 -0.043 0.000 1.330 101 F CB -0.062 38.923 39.000 -0.025 0.000 1.067 101 F HN -0.068 nan 8.300 nan 0.000 0.565 102 G N 0.797 109.581 108.800 -0.026 0.000 2.176 102 G HA2 -0.299 3.661 3.960 0.001 0.000 0.252 102 G HA3 -0.299 3.661 3.960 0.001 0.000 0.252 102 G C 0.842 175.661 174.900 -0.135 0.000 1.024 102 G CA 0.578 45.606 45.100 -0.121 0.000 0.755 102 G HN 0.470 nan 8.290 nan 0.000 0.507 103 L N -0.986 120.184 121.223 -0.089 0.000 2.463 103 L HA 0.393 4.734 4.340 0.001 0.000 0.219 103 L C 1.287 178.111 176.870 -0.076 0.000 1.088 103 L CA 0.916 55.744 54.840 -0.021 0.000 0.849 103 L CB 0.342 42.457 42.059 0.095 0.000 1.012 103 L HN 0.463 nan 8.230 nan 0.000 0.468 104 V N -5.222 114.571 119.914 -0.202 0.000 3.181 104 V HA 0.499 4.619 4.120 0.001 0.000 0.308 104 V C -1.642 174.183 176.094 -0.449 0.000 1.214 104 V CA -0.980 61.214 62.300 -0.177 0.000 1.053 104 V CB 1.893 33.710 31.823 -0.011 0.000 1.069 104 V HN -0.049 nan 8.190 nan 0.000 0.441 105 Y N 0.376 120.642 120.300 -0.057 0.000 2.326 105 Y HA 0.719 5.270 4.550 0.001 0.000 0.331 105 Y C -0.061 175.906 175.900 0.113 0.000 0.962 105 Y CA -0.853 57.254 58.100 0.012 0.000 1.167 105 Y CB 2.197 40.626 38.460 -0.052 0.000 1.148 105 Y HN 0.554 nan 8.280 nan 0.000 0.463 106 V N 5.790 125.822 119.914 0.198 0.000 2.406 106 V HA 0.330 4.450 4.120 0.001 0.000 0.272 106 V C 0.186 176.387 176.094 0.178 0.000 1.043 106 V CA -0.594 61.800 62.300 0.157 0.000 0.915 106 V CB 0.840 32.712 31.823 0.081 0.000 0.988 106 V HN 0.638 nan 8.190 nan 0.000 0.466 107 I N 3.912 124.586 120.570 0.174 0.000 2.488 107 I HA 0.844 5.015 4.170 0.001 0.000 0.299 107 I C 0.853 177.042 176.117 0.120 0.000 0.984 107 I CA 0.541 61.932 61.300 0.153 0.000 1.250 107 I CB 1.749 39.832 38.000 0.139 0.000 1.389 107 I HN 0.892 nan 8.210 nan 0.000 0.488 108 G N 5.088 113.966 108.800 0.132 0.000 2.280 108 G HA2 -0.015 3.946 3.960 0.001 0.000 0.277 108 G HA3 -0.015 3.946 3.960 0.001 0.000 0.277 108 G C -1.028 173.941 174.900 0.115 0.000 1.288 108 G CA -0.955 44.227 45.100 0.137 0.000 1.075 108 G HN 0.380 nan 8.290 nan 0.000 0.480 109 M N 1.252 120.900 119.600 0.079 0.000 2.188 109 M HA 0.580 5.061 4.480 0.001 0.000 0.357 109 M C 0.563 176.895 176.300 0.052 0.000 1.204 109 M CA -0.283 55.054 55.300 0.062 0.000 1.095 109 M CB 1.596 34.213 32.600 0.029 0.000 1.604 109 M HN 0.753 nan 8.290 nan 0.000 0.464 110 R N 1.578 122.129 120.500 0.084 0.000 2.781 110 R HA 0.527 4.867 4.340 0.001 0.000 0.269 110 R C -0.544 175.830 176.300 0.124 0.000 1.025 110 R CA -1.080 55.064 56.100 0.074 0.000 0.914 110 R CB 1.612 31.945 30.300 0.054 0.000 1.236 110 R HN 0.492 nan 8.270 nan 0.000 0.465 111 K N 0.043 120.499 120.400 0.094 0.000 2.243 111 K HA 0.090 4.410 4.320 0.001 0.000 0.201 111 K C -0.241 176.462 176.600 0.172 0.000 1.051 111 K CA 0.906 57.270 56.287 0.128 0.000 0.970 111 K CB 0.286 32.826 32.500 0.066 0.000 0.755 111 K HN 0.478 nan 8.250 nan 0.000 0.465 112 E N 1.237 121.467 120.200 0.049 0.000 2.207 112 E HA 0.171 4.521 4.350 0.001 0.000 0.270 112 E C -1.002 175.385 176.600 -0.355 0.000 0.927 112 E CA -0.649 55.690 56.400 -0.103 0.000 0.799 112 E CB 1.987 31.636 29.700 -0.084 0.000 1.172 112 E HN -0.072 nan 8.360 nan 0.000 0.404 113 K N 1.680 121.614 120.400 -0.777 0.000 2.350 113 K HA 0.246 4.567 4.320 0.001 0.000 0.279 113 K C -1.049 175.342 176.600 -0.349 0.000 1.027 113 K CA -0.223 55.522 56.287 -0.903 0.000 0.969 113 K CB 0.943 32.836 32.500 -1.013 0.000 0.954 113 K HN 0.251 nan 8.250 nan 0.000 0.474 114 V N 4.109 123.899 119.914 -0.208 0.000 2.638 114 V HA 0.438 4.558 4.120 0.001 0.000 0.306 114 V C -1.706 174.366 176.094 -0.037 0.000 1.052 114 V CA -0.472 61.779 62.300 -0.082 0.000 0.885 114 V CB 1.932 33.745 31.823 -0.016 0.000 0.999 114 V HN 0.879 nan 8.190 nan 0.000 0.424 115 E N 5.510 125.697 120.200 -0.022 0.000 2.283 115 E HA 0.415 4.765 4.350 0.001 0.000 0.258 115 E C -1.191 175.411 176.600 0.003 0.000 0.893 115 E CA -0.306 56.090 56.400 -0.006 0.000 0.798 115 E CB 2.113 31.801 29.700 -0.020 0.000 1.242 115 E HN 1.006 nan 8.360 nan 0.000 0.414 116 N N 0.028 118.736 118.700 0.015 0.000 3.479 116 N HA 0.106 4.847 4.740 0.001 0.000 0.336 116 N C 0.699 176.159 175.510 -0.085 0.000 1.623 116 N CA -0.642 52.409 53.050 0.002 0.000 0.759 116 N CB 0.596 39.139 38.487 0.092 0.000 2.016 116 N HN 0.213 nan 8.380 nan 0.000 0.637 117 E N -1.627 118.463 120.200 -0.184 0.000 2.204 117 E HA -0.068 4.283 4.350 0.001 0.000 0.194 117 E C 0.020 176.217 176.600 -0.673 0.000 0.989 117 E CA 1.192 57.302 56.400 -0.484 0.000 0.824 117 E CB -0.025 29.266 29.700 -0.682 0.000 0.756 117 E HN 0.605 nan 8.360 nan 0.000 0.477 118 Y N -1.210 118.973 120.300 -0.194 0.000 2.563 118 Y HA 0.328 4.879 4.550 0.001 0.000 0.250 118 Y C -0.116 175.797 175.900 0.021 0.000 1.126 118 Y CA -0.542 57.456 58.100 -0.170 0.000 1.231 118 Y CB 1.158 39.243 38.460 -0.626 0.000 1.288 118 Y HN -0.151 nan 8.280 nan 0.000 0.537 119 L N 0.054 121.356 121.223 0.132 0.000 2.401 119 L HA 0.644 4.985 4.340 0.001 0.000 0.266 119 L C -0.489 176.434 176.870 0.088 0.000 0.991 119 L CA -0.567 54.371 54.840 0.164 0.000 0.818 119 L CB 2.605 44.800 42.059 0.227 0.000 1.321 119 L HN -0.169 nan 8.230 nan 0.000 0.413 120 T N 0.552 115.153 114.554 0.078 0.000 2.903 120 T HA 0.615 4.965 4.350 0.001 0.000 0.299 120 T C -1.073 173.663 174.700 0.061 0.000 1.093 120 T CA -0.242 61.888 62.100 0.050 0.000 1.002 120 T CB 1.884 70.773 68.868 0.034 0.000 1.127 120 T HN 0.546 nan 8.240 nan 0.000 0.488 121 S N 1.967 117.704 115.700 0.063 0.000 2.532 121 S HA 0.618 5.089 4.470 0.001 0.000 0.301 121 S C -1.080 173.611 174.600 0.152 0.000 1.083 121 S CA -0.755 57.515 58.200 0.117 0.000 1.025 121 S CB 1.721 64.978 63.200 0.096 0.000 1.056 121 S HN 0.755 nan 8.310 nan 0.000 0.494 122 E N 1.331 121.636 120.200 0.174 0.000 2.216 122 E HA 0.269 4.620 4.350 0.001 0.000 0.260 122 E C -0.690 175.941 176.600 0.052 0.000 0.880 122 E CA -0.564 55.891 56.400 0.091 0.000 0.765 122 E CB 1.009 30.722 29.700 0.022 0.000 1.174 122 E HN 0.432 nan 8.360 nan 0.000 0.417 123 R N 4.830 125.311 120.500 -0.031 0.000 2.442 123 R HA 0.248 4.589 4.340 0.001 0.000 0.291 123 R C -0.570 175.578 176.300 -0.253 0.000 1.069 123 R CA 0.020 55.915 56.100 -0.341 0.000 1.022 123 R CB 0.382 30.514 30.300 -0.280 0.000 0.976 123 R HN 0.551 nan 8.270 nan 0.000 0.443 124 L N 2.318 123.354 121.223 -0.312 0.000 2.332 124 L HA 0.363 4.703 4.340 0.001 0.000 0.269 124 L C 1.726 178.496 176.870 -0.167 0.000 1.016 124 L CA -0.628 54.100 54.840 -0.186 0.000 0.809 124 L CB 1.564 43.537 42.059 -0.144 0.000 1.280 124 L HN 0.840 nan 8.230 nan 0.000 0.447 125 G N 0.311 109.043 108.800 -0.114 0.000 2.470 125 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 125 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 125 G C 0.956 175.806 174.900 -0.083 0.000 1.121 125 G CA 0.677 45.723 45.100 -0.090 0.000 0.766 125 G HN 0.788 nan 8.290 nan 0.000 0.553 126 N N -0.008 118.642 118.700 -0.083 0.000 2.383 126 N HA 0.219 4.960 4.740 0.001 0.000 0.192 126 N C 1.538 177.003 175.510 -0.076 0.000 1.141 126 N CA 0.795 53.806 53.050 -0.064 0.000 0.851 126 N CB -0.078 38.383 38.487 -0.042 0.000 0.976 126 N HN 0.439 nan 8.380 nan 0.000 0.465 127 G N -0.675 108.050 108.800 -0.125 0.000 2.253 127 G HA2 -0.299 3.661 3.960 0.001 0.000 0.251 127 G HA3 -0.299 3.661 3.960 0.001 0.000 0.251 127 G C -0.023 174.754 174.900 -0.206 0.000 0.998 127 G CA 0.275 45.285 45.100 -0.149 0.000 0.621 127 G HN 0.479 nan 8.290 nan 0.000 0.524 128 E N -0.775 119.334 120.200 -0.152 0.000 2.405 128 E HA 0.526 4.877 4.350 0.001 0.000 0.253 128 E C -0.653 175.798 176.600 -0.248 0.000 1.257 128 E CA -0.212 56.141 56.400 -0.079 0.000 0.960 128 E CB 0.490 30.188 29.700 -0.004 0.000 1.077 128 E HN 0.326 nan 8.360 nan 0.000 0.512 129 Y N 0.068 120.366 120.300 -0.002 0.000 2.409 129 Y HA 0.297 4.847 4.550 0.001 0.000 0.343 129 Y C -0.405 175.498 175.900 0.004 0.000 0.973 129 Y CA -0.912 57.188 58.100 -0.000 0.000 1.064 129 Y CB 1.330 39.793 38.460 0.005 0.000 1.207 129 Y HN 0.264 nan 8.280 nan 0.000 0.452 130 L N 4.359 125.655 121.223 0.123 0.000 2.262 130 L HA 0.648 4.989 4.340 0.001 0.000 0.288 130 L C -1.209 175.727 176.870 0.109 0.000 1.035 130 L CA -0.485 54.408 54.840 0.087 0.000 0.820 130 L CB 0.534 42.600 42.059 0.012 0.000 1.204 130 L HN 0.426 nan 8.230 nan 0.000 0.424 131 V N 5.516 125.502 119.914 0.121 0.000 2.427 131 V HA 0.509 4.630 4.120 0.001 0.000 0.286 131 V C 0.055 176.212 176.094 0.105 0.000 1.034 131 V CA -0.702 61.665 62.300 0.112 0.000 0.893 131 V CB 1.399 33.291 31.823 0.116 0.000 0.982 131 V HN 0.701 nan 8.190 nan 0.000 0.452 132 K N 2.292 122.740 120.400 0.081 0.000 2.318 132 K HA 0.669 4.990 4.320 0.001 0.000 0.249 132 K C 0.176 176.819 176.600 0.073 0.000 0.942 132 K CA -0.606 55.721 56.287 0.066 0.000 0.808 132 K CB 2.265 34.770 32.500 0.008 0.000 1.189 132 K HN 0.864 nan 8.250 nan 0.000 0.428 133 G N 0.692 109.486 108.800 -0.010 0.000 2.415 133 G HA2 0.426 4.387 3.960 0.001 0.000 0.269 133 G HA3 0.426 4.387 3.960 0.001 0.000 0.269 133 G C -0.810 173.980 174.900 -0.184 0.000 1.209 133 G CA -0.333 44.672 45.100 -0.158 0.000 0.835 133 G HN 0.270 nan 8.290 nan 0.000 0.534 134 V N 2.243 122.139 119.914 -0.029 0.000 2.531 134 V HA 0.436 4.557 4.120 0.001 0.000 0.301 134 V C -1.327 174.855 176.094 0.147 0.000 1.034 134 V CA -0.710 61.593 62.300 0.005 0.000 0.865 134 V CB 1.561 33.404 31.823 0.034 0.000 0.995 134 V HN 0.729 nan 8.190 nan 0.000 0.424 135 Y N 5.300 125.546 120.300 -0.090 0.000 2.315 135 Y HA 0.505 5.055 4.550 0.001 0.000 0.324 135 Y C 0.528 176.447 175.900 0.031 0.000 1.062 135 Y CA -0.720 57.395 58.100 0.025 0.000 1.159 135 Y CB 0.934 39.300 38.460 -0.156 0.000 1.145 135 Y HN 0.789 nan 8.280 nan 0.000 0.442 136 K N 1.012 121.267 120.400 -0.242 0.000 1.721 136 K HA -0.309 4.011 4.320 0.001 0.000 0.121 136 K C 0.348 176.941 176.600 -0.011 0.000 1.152 136 K CA 2.092 58.301 56.287 -0.131 0.000 0.360 136 K CB -0.924 31.518 32.500 -0.097 0.000 0.626 136 K HN 0.812 nan 8.250 nan 0.000 0.878 137 D N 1.288 121.715 120.400 0.045 0.000 2.339 137 D HA 0.102 4.742 4.640 0.001 0.000 0.217 137 D C 0.337 176.675 176.300 0.062 0.000 1.050 137 D CA 0.186 54.215 54.000 0.049 0.000 0.856 137 D CB -0.081 40.753 40.800 0.057 0.000 0.922 137 D HN 0.194 nan 8.370 nan 0.000 0.518 138 L N 0.589 121.864 121.223 0.086 0.000 2.322 138 L HA 0.431 4.772 4.340 0.001 0.000 0.279 138 L C -0.503 176.342 176.870 -0.042 0.000 1.036 138 L CA -0.454 54.420 54.840 0.057 0.000 0.807 138 L CB 1.626 43.769 42.059 0.139 0.000 1.226 138 L HN -0.166 nan 8.230 nan 0.000 0.433 139 E N 4.283 124.437 120.200 -0.078 0.000 2.195 139 E HA 0.474 4.825 4.350 0.001 0.000 0.271 139 E C -1.327 175.160 176.600 -0.189 0.000 0.923 139 E CA -0.719 55.633 56.400 -0.080 0.000 0.790 139 E CB 2.291 32.047 29.700 0.092 0.000 1.155 139 E HN 0.419 nan 8.360 nan 0.000 0.402 140 I N 2.404 122.841 120.570 -0.220 0.000 2.382 140 I HA 0.218 4.388 4.170 0.001 0.000 0.286 140 I C -0.223 175.915 176.117 0.036 0.000 1.002 140 I CA -0.199 60.941 61.300 -0.267 0.000 1.135 140 I CB 0.964 38.604 38.000 -0.601 0.000 1.288 140 I HN 0.385 nan 8.210 nan 0.000 0.448 141 H N 3.681 122.664 119.070 -0.145 0.000 2.567 141 H HA 0.925 5.481 4.556 0.001 0.000 0.345 141 H C 0.314 175.434 175.328 -0.347 0.000 1.169 141 H CA -1.151 54.822 56.048 -0.125 0.000 1.227 141 H CB 2.177 31.941 29.762 0.004 0.000 1.607 141 H HN 0.787 nan 8.280 nan 0.000 0.534 142 G N 0.410 109.065 108.800 -0.241 0.000 2.327 142 G HA2 0.333 4.293 3.960 0.001 0.000 0.291 142 G HA3 0.333 4.293 3.960 0.001 0.000 0.291 142 G C -1.625 173.246 174.900 -0.049 0.000 1.290 142 G CA -0.455 44.385 45.100 -0.434 0.000 0.857 142 G HN 0.684 nan 8.290 nan 0.000 0.520 143 M N -1.137 118.470 119.600 0.012 0.000 2.682 143 M HA 0.683 5.163 4.480 0.001 0.000 0.272 143 M C -0.538 175.803 176.300 0.069 0.000 1.232 143 M CA -1.126 54.245 55.300 0.118 0.000 0.849 143 M CB 2.027 34.769 32.600 0.238 0.000 1.695 143 M HN 0.799 nan 8.290 nan 0.000 0.481 144 K N 0.587 121.006 120.400 0.032 0.000 2.230 144 K HA 0.170 4.491 4.320 0.001 0.000 0.253 144 K C -0.793 175.834 176.600 0.045 0.000 1.008 144 K CA -0.488 55.818 56.287 0.031 0.000 0.910 144 K CB 0.416 32.908 32.500 -0.013 0.000 0.994 144 K HN 0.683 nan 8.250 nan 0.000 0.495 145 Y N 1.989 122.276 120.300 -0.022 0.000 2.895 145 Y HA -0.072 4.479 4.550 0.001 0.000 0.334 145 Y C -0.564 175.283 175.900 -0.088 0.000 1.261 145 Y CA 0.499 58.605 58.100 0.008 0.000 1.560 145 Y CB 0.437 38.887 38.460 -0.016 0.000 1.253 145 Y HN 0.437 nan 8.280 nan 0.000 0.582 146 M N 5.093 124.273 119.600 -0.700 0.000 2.591 146 M HA 0.290 4.770 4.480 0.001 0.000 0.306 146 M C -0.114 175.723 176.300 -0.772 0.000 1.190 146 M CA -0.844 54.003 55.300 -0.754 0.000 0.889 146 M CB 1.841 33.831 32.600 -1.016 0.000 1.728 146 M HN 0.738 nan 8.290 nan 0.000 0.458 147 S N 0.360 115.852 115.700 -0.346 0.000 2.600 147 S HA 0.272 4.742 4.470 0.001 0.000 0.265 147 S C 0.997 175.693 174.600 0.160 0.000 1.325 147 S CA -0.314 57.852 58.200 -0.057 0.000 1.002 147 S CB 0.610 63.870 63.200 0.101 0.000 0.921 147 S HN 0.634 nan 8.310 nan 0.000 0.554 148 S N 1.596 117.368 115.700 0.120 0.000 2.374 148 S HA -0.168 4.303 4.470 0.001 0.000 0.227 148 S C 2.258 176.947 174.600 0.148 0.000 1.037 148 S CA 1.371 59.633 58.200 0.103 0.000 1.024 148 S CB -1.194 61.941 63.200 -0.108 0.000 0.861 148 S HN 0.942 nan 8.310 nan 0.000 0.456 149 A N 0.390 123.278 122.820 0.113 0.000 1.940 149 A HA -0.165 4.156 4.320 0.001 0.000 0.219 149 A C 1.838 179.485 177.584 0.104 0.000 1.176 149 A CA 1.546 53.637 52.037 0.091 0.000 0.631 149 A CB -1.072 17.979 19.000 0.084 0.000 0.814 149 A HN 0.719 nan 8.150 nan 0.000 0.446 150 W N -0.402 120.856 121.300 -0.070 0.000 2.358 150 W HA -0.162 4.498 4.660 0.001 0.000 0.303 150 W C 1.742 178.136 176.519 -0.208 0.000 1.208 150 W CA 1.906 59.147 57.345 -0.174 0.000 1.274 150 W CB -0.404 28.885 29.460 -0.285 0.000 1.138 150 W HN 0.305 nan 8.180 nan 0.000 0.515 151 F N 0.985 120.998 119.950 0.105 0.000 2.171 151 F HA -0.215 4.313 4.527 0.001 0.000 0.300 151 F C 2.500 178.216 175.800 -0.141 0.000 1.090 151 F CA 1.685 59.654 58.000 -0.052 0.000 1.293 151 F CB -0.621 38.414 39.000 0.059 0.000 1.013 151 F HN -0.186 nan 8.300 nan 0.000 0.486 152 E N 0.204 120.450 120.200 0.077 0.000 2.077 152 E HA -0.162 4.188 4.350 0.001 0.000 0.193 152 E C 2.335 178.887 176.600 -0.080 0.000 0.989 152 E CA 1.208 57.610 56.400 0.004 0.000 0.800 152 E CB -0.741 28.967 29.700 0.012 0.000 0.746 152 E HN 0.355 nan 8.360 nan 0.000 0.452 153 A N 1.023 123.755 122.820 -0.146 0.000 2.167 153 A HA -0.035 4.286 4.320 0.001 0.000 0.214 153 A C 0.958 178.369 177.584 -0.288 0.000 1.151 153 A CA 0.396 52.320 52.037 -0.189 0.000 0.735 153 A CB -0.010 18.883 19.000 -0.178 0.000 0.802 153 A HN 0.053 nan 8.150 nan 0.000 0.467 154 N N 0.921 119.374 118.700 -0.411 0.000 2.757 154 N HA 0.113 4.854 4.740 0.001 0.000 0.296 154 N C -1.169 174.160 175.510 -0.301 0.000 1.874 154 N CA -0.174 52.585 53.050 -0.485 0.000 0.885 154 N CB 0.765 38.655 38.487 -0.994 0.000 1.242 154 N HN 0.313 nan 8.380 nan 0.000 0.488 155 K N 1.268 121.571 120.400 -0.162 0.000 2.489 155 K HA -0.050 4.271 4.320 0.001 0.000 0.278 155 K C 0.489 177.057 176.600 -0.054 0.000 1.000 155 K CA 0.472 56.716 56.287 -0.071 0.000 1.012 155 K CB 0.568 33.040 32.500 -0.046 0.000 0.903 155 K HN 0.296 nan 8.250 nan 0.000 0.485 156 E N 0.586 120.787 120.200 0.003 0.000 3.496 156 E HA -0.267 4.083 4.350 0.001 0.000 0.300 156 E C 0.812 177.430 176.600 0.031 0.000 0.877 156 E CA 0.673 57.090 56.400 0.028 0.000 1.050 156 E CB -1.592 28.115 29.700 0.011 0.000 1.532 156 E HN 0.672 nan 8.360 nan 0.000 0.447 157 I N 0.645 121.215 120.570 -0.000 0.000 2.264 157 I HA -0.219 3.952 4.170 0.001 0.000 0.248 157 I C 2.243 178.410 176.117 0.083 0.000 1.111 157 I CA 1.504 62.782 61.300 -0.036 0.000 1.382 157 I CB -0.153 37.707 38.000 -0.235 0.000 1.060 157 I HN 0.255 nan 8.210 nan 0.000 0.418 158 L N -0.189 121.181 121.223 0.245 0.000 2.046 158 L HA -0.237 4.104 4.340 0.001 0.000 0.208 158 L C 2.505 179.559 176.870 0.307 0.000 1.077 158 L CA 1.527 56.597 54.840 0.383 0.000 0.747 158 L CB -0.732 41.577 42.059 0.417 0.000 0.896 158 L HN 0.178 nan 8.230 nan 0.000 0.432 159 K N -0.661 119.863 120.400 0.207 0.000 2.103 159 K HA -0.088 4.233 4.320 0.001 0.000 0.204 159 K C 2.304 178.971 176.600 0.112 0.000 1.052 159 K CA 0.677 57.074 56.287 0.182 0.000 0.945 159 K CB -0.001 32.582 32.500 0.139 0.000 0.722 159 K HN 0.158 nan 8.250 nan 0.000 0.443 160 R N 0.920 121.448 120.500 0.046 0.000 2.073 160 R HA -0.052 4.289 4.340 0.001 0.000 0.234 160 R C 2.295 178.555 176.300 -0.066 0.000 1.134 160 R CA 1.150 57.242 56.100 -0.013 0.000 0.952 160 R CB -0.751 29.522 30.300 -0.045 0.000 0.850 160 R HN 0.246 nan 8.270 nan 0.000 0.433 161 L N -0.731 120.392 121.223 -0.167 0.000 2.095 161 L HA 0.057 4.397 4.340 0.001 0.000 0.204 161 L C 0.261 176.892 176.870 -0.399 0.000 1.080 161 L CA 0.651 55.235 54.840 -0.427 0.000 0.759 161 L CB 0.050 41.593 42.059 -0.860 0.000 0.914 161 L HN -0.009 nan 8.230 nan 0.000 0.439 162 F N 0.039 120.097 119.950 0.180 0.000 2.332 162 F HA 0.372 4.899 4.527 0.001 0.000 0.368 162 F C 0.123 176.147 175.800 0.374 0.000 1.110 162 F CA -0.731 57.449 58.000 0.300 0.000 1.087 162 F CB 0.849 40.038 39.000 0.314 0.000 1.235 162 F HN -0.223 nan 8.300 nan 0.000 0.470 163 R N 4.342 125.119 120.500 0.461 0.000 2.310 163 R HA 0.382 4.722 4.340 0.001 0.000 0.324 163 R C -2.653 173.763 176.300 0.194 0.000 0.955 163 R CA -1.896 54.358 56.100 0.257 0.000 0.830 163 R CB 1.121 31.500 30.300 0.133 0.000 1.154 163 R HN 0.244 nan 8.270 nan 0.000 0.458 164 P HA 0.028 nan 4.420 nan 0.000 0.275 164 P C -0.141 177.004 177.300 -0.259 0.000 1.228 164 P CA -0.343 62.365 63.100 -0.653 0.000 0.786 164 P CB 1.095 32.022 31.700 -1.289 0.000 0.927 165 T N -1.647 112.785 114.554 -0.203 0.000 2.793 165 T HA 0.076 4.427 4.350 0.001 0.000 0.299 165 T C 1.112 175.705 174.700 -0.178 0.000 1.038 165 T CA -0.072 61.956 62.100 -0.120 0.000 0.948 165 T CB -0.024 68.810 68.868 -0.056 0.000 1.231 165 T HN 0.232 nan 8.240 nan 0.000 0.538 166 D N 0.215 120.547 120.400 -0.112 0.000 2.190 166 D HA -0.123 4.518 4.640 0.001 0.000 0.200 166 D C 0.570 176.786 176.300 -0.140 0.000 0.992 166 D CA 1.154 55.090 54.000 -0.107 0.000 0.854 166 D CB -0.134 40.632 40.800 -0.057 0.000 0.936 166 D HN 0.659 nan 8.370 nan 0.000 0.462 167 N N -0.758 117.857 118.700 -0.142 0.000 2.675 167 N HA 0.429 5.169 4.740 0.001 0.000 0.254 167 N C -1.821 173.593 175.510 -0.160 0.000 1.224 167 N CA -0.178 52.792 53.050 -0.133 0.000 0.777 167 N CB 0.861 39.340 38.487 -0.014 0.000 1.256 167 N HN -0.014 nan 8.380 nan 0.000 0.531 168 A N 2.771 125.434 122.820 -0.262 0.000 2.572 168 A HA 0.658 4.979 4.320 0.001 0.000 0.295 168 A C -1.482 176.029 177.584 -0.121 0.000 1.072 168 A CA -0.564 51.323 52.037 -0.249 0.000 0.691 168 A CB 1.298 20.018 19.000 -0.467 0.000 1.291 168 A HN 0.350 nan 8.150 nan 0.000 0.404 169 I N 1.290 121.795 120.570 -0.108 0.000 2.493 169 I HA 0.532 4.702 4.170 0.001 0.000 0.298 169 I C -0.698 175.239 176.117 -0.299 0.000 0.998 169 I CA -0.839 60.388 61.300 -0.122 0.000 1.137 169 I CB 1.387 39.290 38.000 -0.161 0.000 1.310 169 I HN 0.603 nan 8.210 nan 0.000 0.445 170 L N 6.664 127.541 121.223 -0.576 0.000 2.313 170 L HA 0.624 4.964 4.340 0.001 0.000 0.283 170 L C -0.652 175.975 176.870 -0.406 0.000 1.013 170 L CA -0.294 54.083 54.840 -0.772 0.000 0.816 170 L CB 1.370 42.668 42.059 -1.269 0.000 1.236 170 L HN 0.675 nan 8.230 nan 0.000 0.419 171 M N 6.257 125.664 119.600 -0.322 0.000 2.190 171 M HA 0.633 5.114 4.480 0.001 0.000 0.312 171 M C -2.021 174.200 176.300 -0.131 0.000 0.990 171 M CA -0.316 54.883 55.300 -0.168 0.000 0.927 171 M CB 1.031 33.576 32.600 -0.091 0.000 1.571 171 M HN 0.599 nan 8.290 nan 0.000 0.427 172 L N 2.908 124.096 121.223 -0.058 0.000 2.376 172 L HA 0.477 4.818 4.340 0.001 0.000 0.258 172 L C -1.260 175.680 176.870 0.118 0.000 1.013 172 L CA -0.971 53.879 54.840 0.017 0.000 0.822 172 L CB 2.456 44.504 42.059 -0.018 0.000 1.388 172 L HN 0.698 nan 8.230 nan 0.000 0.413 173 H N 2.024 121.155 119.070 0.102 0.000 2.645 173 H HA 0.464 5.021 4.556 0.001 0.000 0.257 173 H C -1.329 174.114 175.328 0.191 0.000 1.269 173 H CA -0.262 55.885 56.048 0.166 0.000 1.409 173 H CB 0.497 30.352 29.762 0.156 0.000 1.434 173 H HN 0.350 nan 8.280 nan 0.000 0.505 174 Q N 2.476 122.335 119.800 0.099 0.000 2.435 174 Q HA 0.328 4.669 4.340 0.001 0.000 0.282 174 Q C -0.249 175.907 176.000 0.260 0.000 1.020 174 Q CA -0.772 55.108 55.803 0.128 0.000 0.820 174 Q CB 2.028 30.775 28.738 0.014 0.000 1.436 174 Q HN 0.786 nan 8.270 nan 0.000 0.395 175 G N 0.241 109.246 108.800 0.342 0.000 2.403 175 G HA2 0.451 4.411 3.960 0.001 0.000 0.259 175 G HA3 0.451 4.411 3.960 0.001 0.000 0.259 175 G C -0.485 174.525 174.900 0.184 0.000 1.244 175 G CA -0.146 45.128 45.100 0.289 0.000 0.849 175 G HN 0.211 nan 8.290 nan 0.000 0.532 176 V N 3.404 123.394 119.914 0.127 0.000 2.459 176 V HA 0.299 4.419 4.120 0.001 0.000 0.295 176 V C 1.608 177.597 176.094 -0.174 0.000 1.029 176 V CA -0.739 61.550 62.300 -0.020 0.000 0.874 176 V CB 1.512 33.318 31.823 -0.028 0.000 0.985 176 V HN 0.989 nan 8.190 nan 0.000 0.438 177 R N 2.361 122.601 120.500 -0.434 0.000 2.112 177 R HA -0.220 4.121 4.340 0.001 0.000 0.242 177 R C 1.784 177.780 176.300 -0.507 0.000 1.137 177 R CA 2.465 57.998 56.100 -0.945 0.000 0.944 177 R CB 0.095 29.698 30.300 -1.161 0.000 0.857 177 R HN 0.846 nan 8.270 nan 0.000 0.435 178 E N -0.376 119.623 120.200 -0.334 0.000 2.085 178 E HA -0.164 4.186 4.350 0.001 0.000 0.194 178 E C 1.908 178.371 176.600 -0.229 0.000 0.994 178 E CA 1.619 57.886 56.400 -0.220 0.000 0.801 178 E CB -0.059 29.558 29.700 -0.138 0.000 0.743 178 E HN 0.198 nan 8.360 nan 0.000 0.453 179 V N 0.036 119.782 119.914 -0.280 0.000 2.379 179 V HA -0.187 3.933 4.120 0.001 0.000 0.245 179 V C 2.135 177.994 176.094 -0.392 0.000 1.044 179 V CA 1.735 63.744 62.300 -0.485 0.000 1.036 179 V CB -0.495 31.033 31.823 -0.492 0.000 0.664 179 V HN 0.192 nan 8.190 nan 0.000 0.453 180 S N -0.250 115.294 115.700 -0.259 0.000 2.368 180 S HA -0.212 4.258 4.470 0.001 0.000 0.225 180 S C 1.950 176.482 174.600 -0.112 0.000 1.030 180 S CA 1.585 59.699 58.200 -0.143 0.000 0.999 180 S CB -0.254 62.963 63.200 0.028 0.000 0.844 180 S HN 0.680 nan 8.310 nan 0.000 0.459 181 E N 1.079 121.187 120.200 -0.152 0.000 2.150 181 E HA -0.017 4.333 4.350 0.001 0.000 0.193 181 E C 2.284 178.835 176.600 -0.082 0.000 0.985 181 E CA 0.762 57.100 56.400 -0.103 0.000 0.814 181 E CB -0.206 29.412 29.700 -0.137 0.000 0.752 181 E HN 0.501 nan 8.360 nan 0.000 0.466 182 A N 1.262 124.013 122.820 -0.114 0.000 1.972 182 A HA -0.151 4.170 4.320 0.001 0.000 0.219 182 A C 1.895 179.452 177.584 -0.045 0.000 1.169 182 A CA 1.162 53.159 52.037 -0.067 0.000 0.635 182 A CB -0.165 18.789 19.000 -0.076 0.000 0.810 182 A HN 0.063 nan 8.150 nan 0.000 0.446 183 R N -1.980 118.472 120.500 -0.081 0.000 2.432 183 R HA 0.259 4.599 4.340 0.001 0.000 0.260 183 R C 1.242 177.532 176.300 -0.017 0.000 0.935 183 R CA 0.476 56.548 56.100 -0.047 0.000 1.080 183 R CB 0.199 30.445 30.300 -0.091 0.000 1.155 183 R HN 0.620 nan 8.270 nan 0.000 0.531 184 G N 1.337 110.131 108.800 -0.010 0.000 2.220 184 G HA2 -0.336 3.624 3.960 0.001 0.000 0.269 184 G HA3 -0.336 3.624 3.960 0.001 0.000 0.269 184 G C 0.248 175.163 174.900 0.025 0.000 0.977 184 G CA 0.466 45.574 45.100 0.013 0.000 0.634 184 G HN 0.396 nan 8.290 nan 0.000 0.539 185 E N 0.948 121.156 120.200 0.013 0.000 2.435 185 E HA 0.366 4.716 4.350 0.001 0.000 0.254 185 E C 0.267 176.918 176.600 0.084 0.000 1.289 185 E CA 0.782 57.202 56.400 0.033 0.000 0.983 185 E CB 0.178 29.876 29.700 -0.003 0.000 1.010 185 E HN 0.586 nan 8.360 nan 0.000 0.509 186 D N 0.249 120.738 120.400 0.148 0.000 3.629 186 D HA 0.033 4.674 4.640 0.001 0.000 0.306 186 D C -1.157 175.360 176.300 0.362 0.000 1.431 186 D CA -0.237 53.921 54.000 0.263 0.000 0.748 186 D CB -0.789 40.142 40.800 0.218 0.000 1.315 186 D HN 0.313 nan 8.370 nan 0.000 0.667 187 Y N 1.245 121.609 120.300 0.107 0.000 2.338 187 Y HA 0.504 5.055 4.550 0.001 0.000 0.333 187 Y C -1.122 174.854 175.900 0.126 0.000 0.968 187 Y CA -1.016 57.091 58.100 0.011 0.000 1.123 187 Y CB 1.256 39.718 38.460 0.003 0.000 1.165 187 Y HN 0.098 nan 8.280 nan 0.000 0.452 188 F N 0.974 120.806 119.950 -0.196 0.000 2.686 188 F HA 0.633 5.161 4.527 0.001 0.000 0.311 188 F C -0.458 175.208 175.800 -0.224 0.000 1.128 188 F CA -1.090 56.831 58.000 -0.132 0.000 0.946 188 F CB 1.531 40.461 39.000 -0.116 0.000 1.336 188 F HN 0.180 nan 8.300 nan 0.000 0.457 189 E N 1.082 121.278 120.200 -0.007 0.000 2.453 189 E HA 0.343 4.694 4.350 0.001 0.000 0.211 189 E C -0.184 176.283 176.600 -0.221 0.000 0.897 189 E CA 0.449 56.752 56.400 -0.162 0.000 1.063 189 E CB 1.146 30.745 29.700 -0.167 0.000 1.080 189 E HN 0.628 nan 8.360 nan 0.000 0.512 190 I N -3.591 116.901 120.570 -0.130 0.000 3.279 190 I HA 0.804 4.975 4.170 0.001 0.000 0.315 190 I C 0.135 176.183 176.117 -0.116 0.000 1.187 190 I CA -1.653 59.518 61.300 -0.215 0.000 0.953 190 I CB 1.884 39.616 38.000 -0.446 0.000 1.279 190 I HN -0.107 nan 8.210 nan 0.000 0.465 191 G N 0.864 109.564 108.800 -0.166 0.000 2.509 191 G HA2 0.524 4.485 3.960 0.001 0.000 0.328 191 G HA3 0.524 4.485 3.960 0.001 0.000 0.328 191 G C 0.265 175.011 174.900 -0.257 0.000 1.194 191 G CA -0.933 44.039 45.100 -0.214 0.000 0.967 191 G HN 0.777 nan 8.290 nan 0.000 0.488 192 L N 0.580 121.633 121.223 -0.283 0.000 2.079 192 L HA -0.073 4.267 4.340 0.001 0.000 0.210 192 L C 2.940 179.487 176.870 -0.539 0.000 1.081 192 L CA 1.535 56.103 54.840 -0.452 0.000 0.752 192 L CB -0.257 41.614 42.059 -0.313 0.000 0.896 192 L HN 0.707 nan 8.230 nan 0.000 0.433 193 G N -1.127 107.552 108.800 -0.203 0.000 2.535 193 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 193 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 193 G C 1.030 175.906 174.900 -0.040 0.000 1.122 193 G CA 0.489 45.574 45.100 -0.024 0.000 0.769 193 G HN 0.332 nan 8.290 nan 0.000 0.549 194 D N 0.092 120.418 120.400 -0.124 0.000 2.317 194 D HA 0.052 4.692 4.640 0.001 0.000 0.211 194 D C 1.243 177.515 176.300 -0.048 0.000 0.966 194 D CA 0.049 54.012 54.000 -0.062 0.000 0.876 194 D CB 0.226 40.973 40.800 -0.089 0.000 0.927 194 D HN 0.253 nan 8.370 nan 0.000 0.519 195 L N 2.604 123.700 121.223 -0.211 0.000 2.426 195 L HA 0.175 4.516 4.340 0.001 0.000 0.271 195 L C -1.993 174.976 176.870 0.164 0.000 1.169 195 L CA -1.591 53.152 54.840 -0.163 0.000 0.836 195 L CB 0.322 41.984 42.059 -0.661 0.000 1.112 195 L HN -0.195 nan 8.230 nan 0.000 0.465 196 P HA 0.120 nan 4.420 nan 0.000 0.275 196 P C -0.962 176.710 177.300 0.620 0.000 1.227 196 P CA -0.357 63.014 63.100 0.451 0.000 0.781 196 P CB 0.665 32.684 31.700 0.530 0.000 0.906 197 E N 0.428 120.881 120.200 0.423 0.000 2.318 197 E HA 0.452 4.802 4.350 0.001 0.000 0.265 197 E C 0.950 177.680 176.600 0.217 0.000 1.069 197 E CA -0.326 56.257 56.400 0.305 0.000 0.893 197 E CB 0.257 29.992 29.700 0.058 0.000 1.076 197 E HN 0.747 nan 8.360 nan 0.000 0.414 198 G N 0.835 109.718 108.800 0.139 0.000 2.218 198 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 198 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 198 G C -0.383 174.388 174.900 -0.216 0.000 0.994 198 G CA -0.501 44.563 45.100 -0.060 0.000 0.637 198 G HN 0.441 nan 8.290 nan 0.000 0.505 199 Y N 0.307 120.542 120.300 -0.108 0.000 2.336 199 Y HA 0.518 5.068 4.550 0.001 0.000 0.331 199 Y C 1.932 177.606 175.900 -0.377 0.000 1.211 199 Y CA 0.067 57.946 58.100 -0.369 0.000 1.346 199 Y CB 0.749 38.779 38.460 -0.717 0.000 1.271 199 Y HN 0.015 nan 8.280 nan 0.000 0.538 200 L N 2.291 123.347 121.223 -0.278 0.000 2.558 200 L HA 0.064 4.405 4.340 0.001 0.000 0.225 200 L C -0.747 176.074 176.870 -0.082 0.000 1.128 200 L CA 0.336 54.968 54.840 -0.346 0.000 0.868 200 L CB -0.025 41.476 42.059 -0.930 0.000 1.006 200 L HN 0.598 nan 8.230 nan 0.000 0.454 201 Y N -1.061 119.082 120.300 -0.262 0.000 2.409 201 Y HA 0.295 4.845 4.550 0.001 0.000 0.321 201 Y C -1.550 174.144 175.900 -0.344 0.000 1.209 201 Y CA -1.187 56.869 58.100 -0.073 0.000 1.086 201 Y CB 1.026 39.638 38.460 0.253 0.000 1.320 201 Y HN -0.114 nan 8.280 nan 0.000 0.440 202 Y N 4.683 124.768 120.300 -0.358 0.000 2.491 202 Y HA 0.671 5.222 4.550 0.001 0.000 0.334 202 Y C 0.182 175.804 175.900 -0.463 0.000 0.969 202 Y CA -0.716 57.183 58.100 -0.335 0.000 1.241 202 Y CB 1.362 39.659 38.460 -0.272 0.000 1.105 202 Y HN 0.710 nan 8.280 nan 0.000 0.503 203 A N 6.008 128.727 122.820 -0.167 0.000 2.506 203 A HA 0.601 4.922 4.320 0.001 0.000 0.320 203 A C -0.379 177.160 177.584 -0.076 0.000 1.424 203 A CA -0.383 51.533 52.037 -0.203 0.000 1.044 203 A CB -0.376 18.454 19.000 -0.283 0.000 1.140 203 A HN 0.806 nan 8.150 nan 0.000 0.538 204 L N 1.816 123.036 121.223 -0.005 0.000 2.376 204 L HA 0.882 5.223 4.340 0.001 0.000 0.267 204 L C 0.849 177.793 176.870 0.123 0.000 1.035 204 L CA -0.682 54.077 54.840 -0.135 0.000 0.800 204 L CB 1.812 43.426 42.059 -0.742 0.000 1.290 204 L HN 0.696 nan 8.230 nan 0.000 0.462 205 G N -2.209 106.663 108.800 0.119 0.000 2.682 205 G HA2 0.519 4.479 3.960 0.001 0.000 0.290 205 G HA3 0.519 4.479 3.960 0.001 0.000 0.290 205 G C -0.842 174.093 174.900 0.059 0.000 1.425 205 G CA 0.087 45.345 45.100 0.263 0.000 0.807 205 G HN 0.739 nan 8.290 nan 0.000 0.482 206 H N -1.657 117.295 119.070 -0.196 0.000 4.573 206 H HA -0.163 4.393 4.556 0.001 0.000 0.100 206 H C 0.008 175.133 175.328 -0.339 0.000 0.624 206 H CA 0.695 56.480 56.048 -0.438 0.000 0.964 206 H CB -1.498 27.955 29.762 -0.515 0.000 0.408 206 H HN 0.478 nan 8.280 nan 0.000 0.795 207 I N 2.509 122.842 120.570 -0.395 0.000 2.371 207 I HA 0.136 4.306 4.170 0.001 0.000 0.290 207 I C 1.247 177.221 176.117 -0.239 0.000 1.028 207 I CA 0.084 61.030 61.300 -0.590 0.000 1.345 207 I CB 0.882 38.290 38.000 -0.987 0.000 1.407 207 I HN 0.400 nan 8.210 nan 0.000 0.501 208 H N 4.564 123.474 119.070 -0.267 0.000 2.551 208 H HA 0.140 4.696 4.556 0.001 0.000 0.266 208 H C -0.020 175.259 175.328 -0.082 0.000 0.964 208 H CA 0.173 56.114 56.048 -0.178 0.000 1.180 208 H CB 0.340 29.927 29.762 -0.290 0.000 1.408 208 H HN 0.412 nan 8.280 nan 0.000 0.563 209 K N 2.448 122.856 120.400 0.014 0.000 2.240 209 K HA 0.156 4.476 4.320 0.001 0.000 0.271 209 K C -0.108 176.522 176.600 0.050 0.000 1.018 209 K CA -0.675 55.617 56.287 0.009 0.000 0.874 209 K CB 1.691 34.172 32.500 -0.031 0.000 1.098 209 K HN 0.272 nan 8.250 nan 0.000 0.458 210 R N 2.299 122.845 120.500 0.076 0.000 2.638 210 R HA 0.001 4.341 4.340 0.001 0.000 0.268 210 R C -1.004 175.414 176.300 0.196 0.000 1.006 210 R CA 0.346 56.539 56.100 0.155 0.000 1.088 210 R CB 0.214 30.553 30.300 0.065 0.000 0.950 210 R HN 0.628 nan 8.270 nan 0.000 0.419 211 Y N -0.219 120.155 120.300 0.123 0.000 2.552 211 Y HA 0.317 4.867 4.550 0.001 0.000 0.337 211 Y C -1.381 174.573 175.900 0.091 0.000 1.094 211 Y CA -0.915 57.241 58.100 0.094 0.000 1.028 211 Y CB 2.463 40.986 38.460 0.105 0.000 1.321 211 Y HN 0.885 nan 8.280 nan 0.000 0.456 212 E N 3.061 123.037 120.200 -0.373 0.000 2.290 212 E HA 0.535 4.886 4.350 0.001 0.000 0.274 212 E C -1.654 174.771 176.600 -0.291 0.000 0.889 212 E CA -0.329 55.937 56.400 -0.224 0.000 0.760 212 E CB 2.407 31.995 29.700 -0.187 0.000 1.206 212 E HN 0.757 nan 8.360 nan 0.000 0.419 213 T N 1.101 115.617 114.554 -0.064 0.000 2.598 213 T HA 0.505 4.856 4.350 0.001 0.000 0.289 213 T C -1.531 173.172 174.700 0.005 0.000 1.056 213 T CA -0.358 61.737 62.100 -0.009 0.000 1.088 213 T CB 1.631 70.580 68.868 0.135 0.000 1.519 213 T HN 0.273 nan 8.240 nan 0.000 0.488 214 S N -0.279 115.443 115.700 0.036 0.000 2.549 214 S HA 0.762 5.232 4.470 0.001 0.000 0.280 214 S C -2.243 172.421 174.600 0.107 0.000 1.109 214 S CA -0.490 57.745 58.200 0.058 0.000 0.905 214 S CB 1.363 64.588 63.200 0.041 0.000 1.081 214 S HN 0.650 nan 8.310 nan 0.000 0.477 215 Y N 2.591 122.857 120.300 -0.056 0.000 2.442 215 Y HA 0.470 5.021 4.550 0.001 0.000 0.330 215 Y C 0.176 176.074 175.900 -0.004 0.000 1.100 215 Y CA 0.157 58.191 58.100 -0.109 0.000 1.034 215 Y CB 1.684 39.949 38.460 -0.326 0.000 1.285 215 Y HN 0.876 nan 8.280 nan 0.000 0.440 216 S N 4.059 119.439 115.700 -0.533 0.000 3.581 216 S HA -0.186 4.285 4.470 0.001 0.000 0.354 216 S C 1.025 175.571 174.600 -0.091 0.000 1.059 216 S CA 2.056 60.033 58.200 -0.371 0.000 1.060 216 S CB -1.811 61.136 63.200 -0.423 0.000 0.908 216 S HN 2.640 nan 8.310 nan 0.000 0.475 217 G N -1.174 107.598 108.800 -0.045 0.000 2.153 217 G HA2 -0.236 3.724 3.960 0.001 0.000 0.252 217 G HA3 -0.236 3.724 3.960 0.001 0.000 0.252 217 G C 0.018 174.959 174.900 0.068 0.000 0.994 217 G CA 0.501 45.608 45.100 0.011 0.000 0.698 217 G HN 1.484 nan 8.290 nan 0.000 0.521 218 S N 0.414 116.196 115.700 0.137 0.000 2.568 218 S HA 0.713 5.184 4.470 0.001 0.000 0.293 218 S C -2.762 171.958 174.600 0.199 0.000 1.089 218 S CA -1.175 57.142 58.200 0.195 0.000 0.945 218 S CB 2.902 66.259 63.200 0.262 0.000 1.077 218 S HN 0.092 nan 8.310 nan 0.000 0.485 219 P HA 0.251 nan 4.420 nan 0.000 0.271 219 P C -1.276 175.970 177.300 -0.089 0.000 1.216 219 P CA -0.300 62.813 63.100 0.022 0.000 0.776 219 P CB 0.427 32.151 31.700 0.040 0.000 0.881 220 V N 4.552 124.406 119.914 -0.099 0.000 2.407 220 V HA 0.351 4.472 4.120 0.001 0.000 0.291 220 V C -0.132 175.852 176.094 -0.183 0.000 1.018 220 V CA -0.479 61.731 62.300 -0.150 0.000 0.842 220 V CB 1.931 33.676 31.823 -0.130 0.000 0.996 220 V HN 0.216 nan 8.190 nan 0.000 0.426 221 V N 5.460 125.217 119.914 -0.262 0.000 2.577 221 V HA 0.463 4.583 4.120 0.001 0.000 0.303 221 V C -1.256 174.771 176.094 -0.112 0.000 1.042 221 V CA -0.815 61.371 62.300 -0.190 0.000 0.872 221 V CB 1.947 33.610 31.823 -0.268 0.000 0.998 221 V HN 0.746 nan 8.190 nan 0.000 0.423 222 Y N 6.262 126.599 120.300 0.063 0.000 2.353 222 Y HA 0.368 4.918 4.550 0.001 0.000 0.340 222 Y C -1.500 174.462 175.900 0.103 0.000 0.972 222 Y CA -2.092 56.063 58.100 0.092 0.000 1.157 222 Y CB 1.829 40.349 38.460 0.101 0.000 1.157 222 Y HN 0.483 nan 8.280 nan 0.000 0.495 223 P HA 0.034 nan 4.420 nan 0.000 0.229 223 P C 0.608 178.112 177.300 0.341 0.000 1.160 223 P CA 1.319 64.635 63.100 0.360 0.000 0.777 223 P CB 0.421 32.211 31.700 0.150 0.000 0.814 224 G N 0.177 109.142 108.800 0.275 0.000 2.829 224 G HA2 -0.103 3.857 3.960 0.001 0.000 0.628 224 G HA3 -0.103 3.857 3.960 0.001 0.000 0.628 224 G C -0.052 174.946 174.900 0.164 0.000 1.412 224 G CA -0.261 44.961 45.100 0.203 0.000 0.864 224 G HN 0.444 nan 8.290 nan 0.000 0.544 225 S N -0.886 114.851 115.700 0.062 0.000 2.600 225 S HA 0.548 5.019 4.470 0.001 0.000 0.265 225 S C 1.691 176.292 174.600 0.002 0.000 1.325 225 S CA 0.028 58.202 58.200 -0.042 0.000 1.002 225 S CB 1.326 64.346 63.200 -0.300 0.000 0.921 225 S HN 0.969 nan 8.310 nan 0.000 0.554 226 L N -0.305 120.904 121.223 -0.024 0.000 2.249 226 L HA 0.249 4.590 4.340 0.001 0.000 0.207 226 L C 1.116 177.868 176.870 -0.197 0.000 1.090 226 L CA 0.812 55.621 54.840 -0.051 0.000 0.802 226 L CB -0.175 41.869 42.059 -0.025 0.000 0.947 226 L HN 0.652 nan 8.230 nan 0.000 0.453 227 E N 0.148 120.126 120.200 -0.370 0.000 2.235 227 E HA 0.329 4.680 4.350 0.001 0.000 0.265 227 E C -0.520 175.826 176.600 -0.422 0.000 0.940 227 E CA -0.691 55.357 56.400 -0.587 0.000 0.819 227 E CB 1.504 30.416 29.700 -1.314 0.000 1.206 227 E HN 0.055 nan 8.360 nan 0.000 0.409 228 R N 1.381 121.537 120.500 -0.573 0.000 2.421 228 R HA 0.015 4.356 4.340 0.001 0.000 0.305 228 R C 1.039 177.123 176.300 -0.361 0.000 1.039 228 R CA -0.006 55.702 56.100 -0.653 0.000 1.003 228 R CB 0.944 30.397 30.300 -1.413 0.000 0.959 228 R HN 0.628 nan 8.270 nan 0.000 0.427 229 W N 4.064 125.221 121.300 -0.239 0.000 2.481 229 W HA -0.108 4.552 4.660 0.001 0.000 0.293 229 W C -0.363 176.227 176.519 0.118 0.000 1.201 229 W CA 1.433 58.776 57.345 -0.003 0.000 1.328 229 W CB 0.453 29.945 29.460 0.053 0.000 1.112 229 W HN 0.694 nan 8.180 nan 0.000 0.546 230 D N -3.497 116.982 120.400 0.132 0.000 2.851 230 D HA 0.105 4.746 4.640 0.001 0.000 0.339 230 D C -0.112 176.346 176.300 0.264 0.000 1.347 230 D CA -0.700 53.401 54.000 0.169 0.000 0.888 230 D CB -0.318 40.569 40.800 0.144 0.000 1.431 230 D HN -0.193 nan 8.370 nan 0.000 0.509 231 F N 0.077 120.288 119.950 0.436 0.000 2.748 231 F HA 0.286 4.813 4.527 0.001 0.000 0.299 231 F C 2.386 178.430 175.800 0.407 0.000 1.154 231 F CA 0.724 58.984 58.000 0.433 0.000 1.446 231 F CB 0.160 39.342 39.000 0.304 0.000 1.112 231 F HN 0.553 nan 8.300 nan 0.000 0.584 232 G N -1.099 107.958 108.800 0.429 0.000 2.484 232 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 232 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 232 G C 0.857 175.810 174.900 0.088 0.000 1.130 232 G CA 0.558 45.844 45.100 0.309 0.000 0.784 232 G HN 0.192 nan 8.290 nan 0.000 0.543 233 D N 0.061 120.521 120.400 0.101 0.000 2.889 233 D HA 0.150 4.790 4.640 0.001 0.000 0.243 233 D C 0.211 176.464 176.300 -0.078 0.000 1.270 233 D CA -1.075 52.885 54.000 -0.066 0.000 0.838 233 D CB -0.683 40.130 40.800 0.021 0.000 1.040 233 D HN 0.411 nan 8.370 nan 0.000 0.480 234 Y N -1.194 119.205 120.300 0.164 0.000 2.457 234 Y HA 0.196 4.746 4.550 0.001 0.000 0.341 234 Y C 1.586 177.550 175.900 0.108 0.000 1.240 234 Y CA -0.571 57.645 58.100 0.194 0.000 1.437 234 Y CB 0.496 39.073 38.460 0.195 0.000 1.328 234 Y HN -0.044 nan 8.280 nan 0.000 0.588 235 E N 0.898 121.287 120.200 0.315 0.000 2.051 235 E HA 0.067 4.418 4.350 0.001 0.000 0.189 235 E C -0.706 176.080 176.600 0.311 0.000 0.979 235 E CA 0.910 57.451 56.400 0.234 0.000 0.803 235 E CB 0.295 30.106 29.700 0.186 0.000 0.761 235 E HN 0.537 nan 8.360 nan 0.000 0.451 236 V N 0.638 120.674 119.914 0.203 0.000 2.760 236 V HA 0.392 4.513 4.120 0.001 0.000 0.309 236 V C -0.589 175.217 176.094 -0.480 0.000 1.077 236 V CA -0.881 61.305 62.300 -0.190 0.000 0.910 236 V CB 1.854 33.364 31.823 -0.521 0.000 1.008 236 V HN 0.069 nan 8.190 nan 0.000 0.424 237 R N 2.337 122.353 120.500 -0.807 0.000 2.445 237 R HA 0.632 4.973 4.340 0.001 0.000 0.308 237 R C -1.909 174.002 176.300 -0.649 0.000 0.961 237 R CA -0.517 55.060 56.100 -0.871 0.000 0.862 237 R CB 1.360 30.933 30.300 -1.212 0.000 1.144 237 R HN 0.759 nan 8.270 nan 0.000 0.447 238 Y N 1.735 121.918 120.300 -0.194 0.000 2.341 238 Y HA 0.291 4.842 4.550 0.001 0.000 0.338 238 Y C -0.093 175.893 175.900 0.144 0.000 0.965 238 Y CA -0.725 57.339 58.100 -0.060 0.000 1.108 238 Y CB 2.155 40.423 38.460 -0.320 0.000 1.180 238 Y HN 0.437 nan 8.280 nan 0.000 0.458 239 E N 3.932 124.395 120.200 0.438 0.000 2.199 239 E HA 0.071 4.421 4.350 0.001 0.000 0.265 239 E C -1.389 175.479 176.600 0.446 0.000 0.882 239 E CA -0.813 55.833 56.400 0.410 0.000 0.759 239 E CB 1.231 31.048 29.700 0.195 0.000 1.148 239 E HN 0.726 nan 8.360 nan 0.000 0.412 240 W N 6.611 128.000 121.300 0.148 0.000 2.529 240 W HA 0.011 4.672 4.660 0.001 0.000 0.319 240 W C 0.132 176.577 176.519 -0.123 0.000 1.362 240 W CA -0.150 57.029 57.345 -0.276 0.000 1.348 240 W CB 0.632 29.889 29.460 -0.339 0.000 1.403 240 W HN 0.729 nan 8.180 nan 0.000 0.519 241 D N 2.821 122.848 120.400 -0.622 0.000 2.305 241 D HA 0.081 4.721 4.640 0.001 0.000 0.206 241 D C 1.564 177.511 176.300 -0.588 0.000 0.974 241 D CA 1.190 54.916 54.000 -0.457 0.000 0.871 241 D CB 0.115 40.723 40.800 -0.320 0.000 0.947 241 D HN 0.592 nan 8.370 nan 0.000 0.516 242 G N -0.460 107.613 108.800 -1.212 0.000 2.613 242 G HA2 -0.120 3.841 3.960 0.001 0.000 0.199 242 G HA3 -0.120 3.841 3.960 0.001 0.000 0.199 242 G C 0.807 175.254 174.900 -0.755 0.000 0.991 242 G CA 0.207 44.857 45.100 -0.750 0.000 0.756 242 G HN 0.324 nan 8.290 nan 0.000 0.515 243 I N -1.542 118.366 120.570 -1.103 0.000 4.738 243 I HA 0.343 4.513 4.170 0.001 0.000 0.315 243 I C 0.557 176.207 176.117 -0.778 0.000 1.214 243 I CA 0.424 61.329 61.300 -0.658 0.000 1.337 243 I CB 1.222 39.017 38.000 -0.342 0.000 1.433 243 I HN 0.038 nan 8.210 nan 0.000 0.472 244 K N 0.259 120.053 120.400 -1.010 0.000 2.428 244 K HA 0.482 4.802 4.320 0.001 0.000 0.279 244 K C -1.795 174.485 176.600 -0.534 0.000 1.041 244 K CA -0.570 55.390 56.287 -0.545 0.000 0.887 244 K CB 1.171 33.562 32.500 -0.183 0.000 1.535 244 K HN -0.195 nan 8.250 nan 0.000 0.417 245 F N 2.126 122.099 119.950 0.037 0.000 2.405 245 F HA 0.408 4.936 4.527 0.001 0.000 0.355 245 F C 0.436 176.291 175.800 0.092 0.000 1.121 245 F CA -0.474 57.595 58.000 0.115 0.000 1.112 245 F CB 1.268 40.310 39.000 0.070 0.000 1.126 245 F HN 0.099 nan 8.300 nan 0.000 0.481 246 K N 3.723 124.273 120.400 0.251 0.000 2.336 246 K HA 0.052 4.373 4.320 0.001 0.000 0.290 246 K C -0.114 176.599 176.600 0.188 0.000 1.067 246 K CA 0.034 56.418 56.287 0.161 0.000 0.962 246 K CB 0.227 32.777 32.500 0.083 0.000 1.008 246 K HN 0.577 nan 8.250 nan 0.000 0.467 247 E N 2.937 123.222 120.200 0.142 0.000 2.257 247 E HA 0.034 4.384 4.350 0.001 0.000 0.278 247 E C -0.373 176.151 176.600 -0.127 0.000 1.049 247 E CA 0.034 56.414 56.400 -0.032 0.000 0.876 247 E CB 0.825 30.492 29.700 -0.054 0.000 1.035 247 E HN 0.265 nan 8.360 nan 0.000 0.419 248 R N 3.869 124.217 120.500 -0.254 0.000 2.451 248 R HA 0.222 4.562 4.340 0.001 0.000 0.307 248 R C -1.426 174.812 176.300 -0.105 0.000 0.965 248 R CA -0.480 55.554 56.100 -0.111 0.000 0.865 248 R CB 0.726 30.999 30.300 -0.044 0.000 1.174 248 R HN 0.453 nan 8.270 nan 0.000 0.455 249 Y N 1.318 121.695 120.300 0.129 0.000 2.301 249 Y HA 0.442 4.992 4.550 0.001 0.000 0.325 249 Y C 1.267 177.308 175.900 0.235 0.000 1.203 249 Y CA 0.363 58.560 58.100 0.162 0.000 1.255 249 Y CB 1.729 40.238 38.460 0.082 0.000 1.232 249 Y HN 0.725 nan 8.280 nan 0.000 0.501 250 G N 0.609 109.623 108.800 0.358 0.000 2.568 250 G HA2 0.504 4.465 3.960 0.001 0.000 0.293 250 G HA3 0.504 4.465 3.960 0.001 0.000 0.293 250 G C -0.804 174.106 174.900 0.016 0.000 1.347 250 G CA -0.747 44.360 45.100 0.012 0.000 1.039 250 G HN 0.641 nan 8.290 nan 0.000 0.523 251 V N -0.681 119.187 119.914 -0.076 0.000 2.743 251 V HA 0.485 4.606 4.120 0.001 0.000 0.301 251 V C 0.059 176.121 176.094 -0.054 0.000 1.057 251 V CA -1.292 60.965 62.300 -0.073 0.000 1.006 251 V CB 1.081 32.844 31.823 -0.099 0.000 1.024 251 V HN 0.819 nan 8.190 nan 0.000 0.473 252 N N 2.529 121.197 118.700 -0.054 0.000 2.408 252 N HA 0.346 5.087 4.740 0.001 0.000 0.260 252 N C -0.646 174.921 175.510 0.095 0.000 1.242 252 N CA -0.593 52.474 53.050 0.028 0.000 0.959 252 N CB 0.349 38.891 38.487 0.090 0.000 1.201 252 N HN 0.692 nan 8.380 nan 0.000 0.511 253 K N -0.883 119.615 120.400 0.162 0.000 2.203 253 K HA 0.788 5.109 4.320 0.001 0.000 0.251 253 K C 0.281 177.031 176.600 0.250 0.000 0.944 253 K CA -0.698 55.692 56.287 0.171 0.000 0.829 253 K CB 1.584 34.085 32.500 0.001 0.000 1.125 253 K HN 0.957 nan 8.250 nan 0.000 0.430 254 G N 0.981 109.934 108.800 0.256 0.000 2.455 254 G HA2 0.353 4.314 3.960 0.001 0.000 0.223 254 G HA3 0.353 4.314 3.960 0.001 0.000 0.223 254 G C -1.682 173.329 174.900 0.185 0.000 1.226 254 G CA -0.553 44.553 45.100 0.010 0.000 0.948 254 G HN 0.495 nan 8.290 nan 0.000 0.478 255 F N -2.074 117.693 119.950 -0.305 0.000 2.869 255 F HA 0.872 5.399 4.527 0.001 0.000 0.325 255 F C -1.847 173.788 175.800 -0.276 0.000 1.184 255 F CA -1.900 56.043 58.000 -0.094 0.000 0.951 255 F CB 1.209 40.199 39.000 -0.017 0.000 1.421 255 F HN 0.493 nan 8.300 nan 0.000 0.501 256 Y N 1.926 122.214 120.300 -0.020 0.000 2.377 256 Y HA 0.604 5.154 4.550 0.001 0.000 0.339 256 Y C -0.308 175.493 175.900 -0.164 0.000 1.011 256 Y CA -1.003 57.029 58.100 -0.114 0.000 1.093 256 Y CB 1.664 40.193 38.460 0.114 0.000 1.201 256 Y HN 0.286 nan 8.280 nan 0.000 0.455 257 I N 4.600 125.049 120.570 -0.202 0.000 2.354 257 I HA 0.327 4.498 4.170 0.001 0.000 0.292 257 I C -0.751 175.203 176.117 -0.272 0.000 0.989 257 I CA -0.767 60.398 61.300 -0.224 0.000 1.188 257 I CB 1.329 39.170 38.000 -0.264 0.000 1.342 257 I HN 0.262 nan 8.210 nan 0.000 0.457 258 V N 6.283 125.852 119.914 -0.575 0.000 2.407 258 V HA 0.380 4.501 4.120 0.001 0.000 0.291 258 V C -0.074 175.555 176.094 -0.774 0.000 1.018 258 V CA -0.676 61.157 62.300 -0.778 0.000 0.842 258 V CB 1.917 32.834 31.823 -1.512 0.000 0.996 258 V HN 0.718 nan 8.190 nan 0.000 0.426 259 E N 3.397 123.327 120.200 -0.450 0.000 2.176 259 E HA 0.348 4.698 4.350 0.001 0.000 0.267 259 E C -0.658 175.765 176.600 -0.294 0.000 0.893 259 E CA -0.558 55.627 56.400 -0.358 0.000 0.761 259 E CB 1.055 30.619 29.700 -0.226 0.000 1.133 259 E HN 0.753 nan 8.360 nan 0.000 0.409 260 D N 4.366 124.548 120.400 -0.364 0.000 2.702 260 D HA -0.252 4.389 4.640 0.001 0.000 0.233 260 D C -0.321 175.902 176.300 -0.128 0.000 1.164 260 D CA 1.411 55.236 54.000 -0.293 0.000 0.638 260 D CB -1.305 39.462 40.800 -0.054 0.000 1.041 260 D HN 0.674 nan 8.370 nan 0.000 0.422 261 F N -2.960 116.989 119.950 -0.002 0.000 3.034 261 F HA -0.298 4.230 4.527 0.001 0.000 0.286 261 F C 1.079 176.932 175.800 0.088 0.000 0.804 261 F CA 1.213 59.249 58.000 0.061 0.000 1.161 261 F CB -1.586 37.514 39.000 0.166 0.000 1.317 261 F HN 0.147 nan 8.300 nan 0.000 0.453 262 K N 2.669 123.112 120.400 0.071 0.000 2.293 262 K HA 0.427 4.747 4.320 0.001 0.000 0.267 262 K C -2.652 173.964 176.600 0.027 0.000 1.010 262 K CA -1.889 54.447 56.287 0.082 0.000 0.875 262 K CB 1.537 34.063 32.500 0.043 0.000 1.106 262 K HN -0.194 nan 8.250 nan 0.000 0.450 263 P HA 0.212 nan 4.420 nan 0.000 0.285 263 P C -1.487 175.950 177.300 0.228 0.000 1.259 263 P CA -0.476 62.727 63.100 0.172 0.000 0.794 263 P CB 1.089 32.918 31.700 0.215 0.000 0.940 264 R N 3.427 124.040 120.500 0.188 0.000 2.439 264 R HA 0.401 4.742 4.340 0.001 0.000 0.310 264 R C -1.028 175.241 176.300 -0.052 0.000 0.955 264 R CA -0.845 55.299 56.100 0.073 0.000 0.853 264 R CB 0.515 30.776 30.300 -0.064 0.000 1.171 264 R HN 0.259 nan 8.270 nan 0.000 0.449 265 F N 5.012 124.768 119.950 -0.323 0.000 2.538 265 F HA 0.230 4.757 4.527 0.001 0.000 0.371 265 F C -0.734 174.744 175.800 -0.537 0.000 1.087 265 F CA 0.185 57.751 58.000 -0.723 0.000 1.250 265 F CB 0.913 39.547 39.000 -0.609 0.000 1.110 265 F HN 0.167 nan 8.300 nan 0.000 0.570 266 V N 6.745 125.754 119.914 -1.507 0.000 2.349 266 V HA 0.182 4.303 4.120 0.001 0.000 0.284 266 V C -0.181 175.099 176.094 -1.357 0.000 1.014 266 V CA -0.964 60.620 62.300 -1.192 0.000 0.826 266 V CB 1.189 32.325 31.823 -1.144 0.000 1.009 266 V HN 0.740 nan 8.190 nan 0.000 0.431 267 E N 4.935 124.574 120.200 -0.935 0.000 2.316 267 E HA 0.429 4.779 4.350 0.001 0.000 0.275 267 E C -0.985 175.444 176.600 -0.285 0.000 1.029 267 E CA -0.351 55.723 56.400 -0.542 0.000 0.871 267 E CB 0.862 30.467 29.700 -0.158 0.000 1.022 267 E HN 0.628 nan 8.360 nan 0.000 0.418 268 I N 4.834 125.305 120.570 -0.165 0.000 2.378 268 I HA 0.239 4.409 4.170 0.001 0.000 0.291 268 I C 0.098 176.178 176.117 -0.061 0.000 0.992 268 I CA -1.104 60.149 61.300 -0.079 0.000 1.154 268 I CB 1.452 39.436 38.000 -0.027 0.000 1.315 268 I HN 0.285 nan 8.210 nan 0.000 0.448 269 K N 4.717 125.084 120.400 -0.055 0.000 2.401 269 K HA 0.474 4.794 4.320 0.001 0.000 0.278 269 K C -0.569 175.995 176.600 -0.060 0.000 1.018 269 K CA -0.138 56.122 56.287 -0.045 0.000 0.981 269 K CB 1.582 34.062 32.500 -0.033 0.000 0.933 269 K HN 0.332 nan 8.250 nan 0.000 0.477 270 V N 2.197 122.070 119.914 -0.068 0.000 3.087 270 V HA 0.254 4.375 4.120 0.001 0.000 0.306 270 V C -0.231 175.807 176.094 -0.093 0.000 1.187 270 V CA -1.118 61.116 62.300 -0.110 0.000 0.999 270 V CB 2.421 34.151 31.823 -0.154 0.000 1.049 270 V HN 0.789 nan 8.190 nan 0.000 0.431 271 R N 4.858 125.290 120.500 -0.113 0.000 2.494 271 R HA 0.067 4.407 4.340 0.001 0.000 0.291 271 R C -2.243 174.065 176.300 0.013 0.000 0.953 271 R CA -0.626 55.432 56.100 -0.071 0.000 1.098 271 R CB 0.562 30.774 30.300 -0.147 0.000 0.911 271 R HN 0.421 nan 8.270 nan 0.000 0.407 272 P HA 0.026 nan 4.420 nan 0.000 0.271 272 P C -1.051 176.511 177.300 0.437 0.000 1.216 272 P CA 0.223 63.437 63.100 0.191 0.000 0.771 272 P CB 0.434 32.231 31.700 0.162 0.000 0.864 273 F N 2.546 122.546 119.950 0.084 0.000 2.458 273 F HA 0.467 4.995 4.527 0.001 0.000 0.336 273 F C 0.687 176.660 175.800 0.287 0.000 1.114 273 F CA -1.274 56.834 58.000 0.180 0.000 0.987 273 F CB 1.115 40.109 39.000 -0.009 0.000 1.130 273 F HN 0.103 nan 8.300 nan 0.000 0.458 274 I N 3.014 123.886 120.570 0.503 0.000 2.410 274 I HA 0.213 4.383 4.170 0.001 0.000 0.286 274 I C -1.001 175.262 176.117 0.244 0.000 1.009 274 I CA -0.679 60.792 61.300 0.285 0.000 1.111 274 I CB 1.884 39.994 38.000 0.183 0.000 1.262 274 I HN 0.352 nan 8.210 nan 0.000 0.443 275 D N 5.769 126.249 120.400 0.133 0.000 2.193 275 D HA 0.551 5.191 4.640 0.001 0.000 0.244 275 D C -1.011 175.248 176.300 -0.069 0.000 1.064 275 D CA -0.117 53.907 54.000 0.040 0.000 0.845 275 D CB 1.989 42.835 40.800 0.078 0.000 1.148 275 D HN 0.109 nan 8.370 nan 0.000 0.464 276 V N 4.285 124.169 119.914 -0.050 0.000 2.638 276 V HA 0.416 4.536 4.120 0.001 0.000 0.306 276 V C -0.155 175.972 176.094 0.056 0.000 1.052 276 V CA -0.877 61.426 62.300 0.005 0.000 0.885 276 V CB 2.022 33.815 31.823 -0.050 0.000 0.999 276 V HN 0.399 nan 8.190 nan 0.000 0.424 277 K N 5.034 125.532 120.400 0.163 0.000 2.323 277 K HA 0.752 5.072 4.320 0.001 0.000 0.259 277 K C -1.437 175.333 176.600 0.283 0.000 0.947 277 K CA -0.543 55.866 56.287 0.204 0.000 0.819 277 K CB 2.261 34.877 32.500 0.193 0.000 1.109 277 K HN 0.552 nan 8.250 nan 0.000 0.429 278 I N 3.838 124.538 120.570 0.216 0.000 2.512 278 I HA 0.244 4.415 4.170 0.001 0.000 0.287 278 I C -0.978 175.245 176.117 0.177 0.000 1.069 278 I CA -0.926 60.501 61.300 0.211 0.000 1.056 278 I CB 2.060 40.122 38.000 0.104 0.000 1.229 278 I HN 0.443 nan 8.210 nan 0.000 0.429 279 K N 4.562 125.096 120.400 0.223 0.000 2.316 279 K HA 0.996 5.316 4.320 0.001 0.000 0.251 279 K C -0.310 176.415 176.600 0.208 0.000 0.934 279 K CA -0.795 55.621 56.287 0.214 0.000 0.802 279 K CB 2.695 35.324 32.500 0.214 0.000 1.171 279 K HN 0.769 nan 8.250 nan 0.000 0.426 280 G N 0.326 109.247 108.800 0.201 0.000 2.345 280 G HA2 0.182 4.143 3.960 0.001 0.000 0.285 280 G HA3 0.182 4.143 3.960 0.001 0.000 0.285 280 G C -1.175 173.830 174.900 0.176 0.000 1.297 280 G CA -0.544 44.661 45.100 0.174 0.000 0.875 280 G HN 0.860 nan 8.290 nan 0.000 0.506 281 S N -0.591 115.179 115.700 0.117 0.000 2.600 281 S HA 0.329 4.800 4.470 0.001 0.000 0.265 281 S C 1.268 175.892 174.600 0.039 0.000 1.325 281 S CA 0.862 59.107 58.200 0.075 0.000 1.002 281 S CB 1.743 64.956 63.200 0.023 0.000 0.921 281 S HN 1.026 nan 8.310 nan 0.000 0.554 282 E N 0.714 120.874 120.200 -0.067 0.000 2.114 282 E HA -0.314 4.036 4.350 0.001 0.000 0.199 282 E C 1.867 178.284 176.600 -0.304 0.000 1.008 282 E CA 1.772 57.936 56.400 -0.393 0.000 0.810 282 E CB -0.266 28.954 29.700 -0.800 0.000 0.739 282 E HN 0.884 nan 8.360 nan 0.000 0.456 283 E N 0.084 120.168 120.200 -0.193 0.000 2.058 283 E HA -0.288 4.063 4.350 0.001 0.000 0.194 283 E C 2.027 178.567 176.600 -0.100 0.000 0.997 283 E CA 1.644 57.962 56.400 -0.137 0.000 0.801 283 E CB -0.052 29.596 29.700 -0.085 0.000 0.746 283 E HN 0.247 nan 8.360 nan 0.000 0.450 284 E N 0.298 120.467 120.200 -0.053 0.000 2.072 284 E HA -0.133 4.217 4.350 0.001 0.000 0.191 284 E C 2.014 178.511 176.600 -0.170 0.000 0.985 284 E CA 1.163 57.541 56.400 -0.037 0.000 0.801 284 E CB -0.109 29.635 29.700 0.075 0.000 0.750 284 E HN 0.344 nan 8.360 nan 0.000 0.452 285 I N 0.331 120.847 120.570 -0.089 0.000 2.179 285 I HA -0.298 3.873 4.170 0.001 0.000 0.242 285 I C 2.527 178.568 176.117 -0.126 0.000 1.088 285 I CA 1.300 62.555 61.300 -0.075 0.000 1.357 285 I CB -0.280 37.832 38.000 0.188 0.000 1.051 285 I HN 0.061 nan 8.210 nan 0.000 0.409 286 R N 0.621 121.062 120.500 -0.098 0.000 2.091 286 R HA -0.210 4.130 4.340 0.001 0.000 0.238 286 R C 2.369 178.574 176.300 -0.159 0.000 1.136 286 R CA 1.377 57.416 56.100 -0.101 0.000 0.959 286 R CB -0.385 29.841 30.300 -0.124 0.000 0.856 286 R HN 0.331 nan 8.270 nan 0.000 0.437 287 K N 0.718 120.996 120.400 -0.204 0.000 2.032 287 K HA -0.156 4.164 4.320 0.001 0.000 0.209 287 K C 2.094 178.422 176.600 -0.453 0.000 1.048 287 K CA 1.557 57.702 56.287 -0.237 0.000 0.927 287 K CB -0.126 32.277 32.500 -0.161 0.000 0.712 287 K HN 0.169 nan 8.250 nan 0.000 0.441 288 A N 1.640 123.955 122.820 -0.842 0.000 1.902 288 A HA -0.157 4.163 4.320 0.001 0.000 0.217 288 A C 2.049 179.416 177.584 -0.361 0.000 1.181 288 A CA 1.345 52.620 52.037 -1.270 0.000 0.623 288 A CB -0.490 17.501 19.000 -1.682 0.000 0.818 288 A HN 0.297 nan 8.150 nan 0.000 0.443 289 I N 0.073 120.515 120.570 -0.213 0.000 2.208 289 I HA -0.239 3.931 4.170 0.001 0.000 0.245 289 I C 2.285 178.364 176.117 -0.063 0.000 1.097 289 I CA 1.613 62.864 61.300 -0.081 0.000 1.363 289 I CB -1.179 36.782 38.000 -0.065 0.000 1.051 289 I HN 0.389 nan 8.210 nan 0.000 0.413 290 K N 0.312 120.662 120.400 -0.082 0.000 2.074 290 K HA -0.221 4.100 4.320 0.001 0.000 0.209 290 K C 2.259 178.849 176.600 -0.016 0.000 1.048 290 K CA 1.480 57.737 56.287 -0.049 0.000 0.926 290 K CB -0.208 32.261 32.500 -0.052 0.000 0.713 290 K HN 0.161 nan 8.250 nan 0.000 0.444 291 R N 0.708 121.207 120.500 -0.001 0.000 2.115 291 R HA -0.095 4.245 4.340 0.001 0.000 0.230 291 R C 2.259 178.646 176.300 0.145 0.000 1.111 291 R CA 0.688 56.852 56.100 0.106 0.000 0.976 291 R CB -0.142 30.258 30.300 0.167 0.000 0.870 291 R HN 0.088 nan 8.270 nan 0.000 0.445 292 L N 0.420 121.712 121.223 0.114 0.000 2.072 292 L HA -0.042 4.299 4.340 0.001 0.000 0.205 292 L C 1.773 178.547 176.870 -0.161 0.000 1.079 292 L CA 1.531 56.272 54.840 -0.165 0.000 0.752 292 L CB -0.255 41.644 42.059 -0.267 0.000 0.906 292 L HN 0.166 nan 8.230 nan 0.000 0.436 293 I N 0.743 121.264 120.570 -0.082 0.000 2.145 293 I HA -0.275 3.895 4.170 0.001 0.000 0.244 293 I C -0.384 175.707 176.117 -0.043 0.000 1.075 293 I CA 1.802 63.066 61.300 -0.060 0.000 1.332 293 I CB -1.609 36.367 38.000 -0.039 0.000 1.033 293 I HN 0.341 nan 8.210 nan 0.000 0.410 294 P HA -0.110 nan 4.420 nan 0.000 0.230 294 P C 1.619 178.911 177.300 -0.014 0.000 1.158 294 P CA 1.310 64.403 63.100 -0.012 0.000 0.769 294 P CB -0.058 31.642 31.700 0.001 0.000 0.807 295 L N -1.023 120.164 121.223 -0.060 0.000 2.418 295 L HA 0.063 4.404 4.340 0.001 0.000 0.218 295 L C 1.113 178.001 176.870 0.030 0.000 1.125 295 L CA 0.263 55.071 54.840 -0.052 0.000 0.835 295 L CB -0.397 41.496 42.059 -0.276 0.000 0.953 295 L HN -0.123 nan 8.230 nan 0.000 0.454 296 I N 2.259 122.835 120.570 0.010 0.000 2.301 296 I HA 0.242 4.412 4.170 0.001 0.000 0.292 296 I C -1.926 174.225 176.117 0.057 0.000 1.046 296 I CA -2.528 58.802 61.300 0.050 0.000 1.282 296 I CB 0.149 38.159 38.000 0.017 0.000 1.409 296 I HN -0.127 nan 8.210 nan 0.000 0.484 297 P HA 0.144 nan 4.420 nan 0.000 0.269 297 P C 0.377 177.721 177.300 0.072 0.000 1.215 297 P CA -0.396 62.748 63.100 0.073 0.000 0.780 297 P CB 1.269 33.019 31.700 0.083 0.000 0.898 298 K N 1.777 122.214 120.400 0.061 0.000 2.228 298 K HA -0.053 4.268 4.320 0.001 0.000 0.202 298 K C 1.373 178.025 176.600 0.087 0.000 1.051 298 K CA 0.975 57.299 56.287 0.061 0.000 0.960 298 K CB -0.581 31.947 32.500 0.045 0.000 0.743 298 K HN 0.577 nan 8.250 nan 0.000 0.458 299 N N 0.907 119.659 118.700 0.087 0.000 2.521 299 N HA -0.028 4.713 4.740 0.001 0.000 0.188 299 N C 0.190 175.778 175.510 0.130 0.000 1.146 299 N CA 0.075 53.185 53.050 0.101 0.000 0.893 299 N CB -0.146 38.378 38.487 0.061 0.000 0.975 299 N HN -0.092 nan 8.380 nan 0.000 0.451 300 A N 0.328 123.242 122.820 0.157 0.000 2.351 300 A HA 0.396 4.717 4.320 0.001 0.000 0.257 300 A C -0.853 176.955 177.584 0.373 0.000 1.087 300 A CA -0.285 51.877 52.037 0.208 0.000 0.798 300 A CB 0.184 19.294 19.000 0.182 0.000 1.033 300 A HN 0.224 nan 8.150 nan 0.000 0.488 301 Y N 0.328 120.693 120.300 0.109 0.000 2.360 301 Y HA 0.525 5.075 4.550 0.001 0.000 0.337 301 Y C 0.019 176.021 175.900 0.170 0.000 1.039 301 Y CA -1.297 56.847 58.100 0.072 0.000 1.109 301 Y CB 1.770 40.096 38.460 -0.225 0.000 1.201 301 Y HN 0.359 nan 8.280 nan 0.000 0.458 302 V N 4.353 124.371 119.914 0.173 0.000 2.588 302 V HA 0.514 4.635 4.120 0.001 0.000 0.304 302 V C -0.450 175.324 176.094 -0.535 0.000 1.042 302 V CA -1.288 60.989 62.300 -0.038 0.000 0.877 302 V CB 2.243 34.013 31.823 -0.088 0.000 0.996 302 V HN 0.641 nan 8.190 nan 0.000 0.425 303 R N 3.838 123.840 120.500 -0.830 0.000 2.338 303 R HA 0.647 4.987 4.340 0.001 0.000 0.317 303 R C -1.441 174.581 176.300 -0.464 0.000 0.968 303 R CA -0.587 54.944 56.100 -0.949 0.000 0.849 303 R CB 1.126 30.615 30.300 -1.351 0.000 1.128 303 R HN 0.733 nan 8.270 nan 0.000 0.448 304 L N 4.886 125.858 121.223 -0.419 0.000 2.265 304 L HA 0.365 4.706 4.340 0.001 0.000 0.289 304 L C -0.862 175.802 176.870 -0.343 0.000 1.033 304 L CA -0.610 54.040 54.840 -0.316 0.000 0.814 304 L CB 1.396 43.260 42.059 -0.325 0.000 1.203 304 L HN 0.752 nan 8.230 nan 0.000 0.423 305 N N 5.583 124.157 118.700 -0.210 0.000 2.485 305 N HA 0.449 5.190 4.740 0.001 0.000 0.243 305 N C -0.981 174.386 175.510 -0.239 0.000 0.987 305 N CA -0.248 52.688 53.050 -0.192 0.000 0.940 305 N CB 1.233 39.900 38.487 0.300 0.000 1.122 305 N HN 0.403 nan 8.380 nan 0.000 0.509 306 I N 1.262 121.390 120.570 -0.737 0.000 2.355 306 I HA 0.368 4.539 4.170 0.001 0.000 0.288 306 I C 0.611 176.250 176.117 -0.796 0.000 0.999 306 I CA -0.785 60.123 61.300 -0.655 0.000 1.163 306 I CB 1.562 39.054 38.000 -0.846 0.000 1.316 306 I HN 0.483 nan 8.210 nan 0.000 0.454 307 G N 6.856 115.619 108.800 -0.062 0.000 2.356 307 G HA2 0.449 4.410 3.960 0.001 0.000 0.312 307 G HA3 0.449 4.410 3.960 0.001 0.000 0.312 307 G C -1.226 173.801 174.900 0.213 0.000 1.096 307 G CA -0.261 44.979 45.100 0.232 0.000 0.950 307 G HN 0.618 nan 8.290 nan 0.000 0.428 308 W N 1.597 122.958 121.300 0.101 0.000 2.902 308 W HA 0.645 5.305 4.660 0.001 0.000 0.346 308 W C 0.462 177.042 176.519 0.102 0.000 1.139 308 W CA -2.453 54.953 57.345 0.102 0.000 1.139 308 W CB 0.904 30.417 29.460 0.088 0.000 1.439 308 W HN 0.427 nan 8.180 nan 0.000 0.558 309 R N 0.796 121.481 120.500 0.308 0.000 2.090 309 R HA 0.018 4.359 4.340 0.001 0.000 0.228 309 R C 0.209 176.522 176.300 0.022 0.000 1.110 309 R CA 1.428 57.618 56.100 0.150 0.000 0.973 309 R CB -0.015 30.339 30.300 0.090 0.000 0.869 309 R HN 0.598 nan 8.270 nan 0.000 0.440 310 K N -0.116 120.187 120.400 -0.160 0.000 2.536 310 K HA 0.417 4.738 4.320 0.001 0.000 0.269 310 K C -3.137 172.829 176.600 -1.057 0.000 0.965 310 K CA -2.231 53.807 56.287 -0.415 0.000 0.860 310 K CB 2.210 34.577 32.500 -0.221 0.000 1.423 310 K HN -0.329 nan 8.250 nan 0.000 0.438 311 P HA 0.110 nan 4.420 nan 0.000 0.268 311 P C -1.219 175.581 177.300 -0.833 0.000 1.204 311 P CA -0.058 62.021 63.100 -1.701 0.000 0.768 311 P CB 0.050 31.279 31.700 -0.785 0.000 0.842 312 F N -0.536 118.920 119.950 -0.824 0.000 2.603 312 F HA 0.568 5.096 4.527 0.001 0.000 0.317 312 F C -0.319 175.416 175.800 -0.109 0.000 1.066 312 F CA -1.670 56.147 58.000 -0.306 0.000 0.941 312 F CB 0.801 39.692 39.000 -0.181 0.000 1.291 312 F HN 0.029 nan 8.300 nan 0.000 0.472 313 D N 1.914 122.373 120.400 0.100 0.000 2.412 313 D HA 0.101 4.742 4.640 0.001 0.000 0.257 313 D C 0.530 176.865 176.300 0.060 0.000 1.217 313 D CA 0.452 54.475 54.000 0.038 0.000 0.897 313 D CB 0.841 41.674 40.800 0.055 0.000 1.132 313 D HN 0.721 nan 8.370 nan 0.000 0.493 314 L N 3.174 124.365 121.223 -0.053 0.000 2.592 314 L HA -0.006 4.334 4.340 0.001 0.000 0.227 314 L C 2.173 179.025 176.870 -0.029 0.000 1.127 314 L CA -0.024 54.780 54.840 -0.061 0.000 0.884 314 L CB -0.065 41.904 42.059 -0.150 0.000 1.065 314 L HN 0.377 nan 8.230 nan 0.000 0.457 315 T N -0.141 114.404 114.554 -0.016 0.000 2.624 315 T HA -0.309 4.041 4.350 0.001 0.000 0.268 315 T C 1.752 176.443 174.700 -0.016 0.000 1.041 315 T CA 2.004 64.090 62.100 -0.023 0.000 1.159 315 T CB -0.073 68.787 68.868 -0.014 0.000 0.863 315 T HN 0.440 nan 8.240 nan 0.000 0.434 316 E N 0.267 120.472 120.200 0.009 0.000 2.110 316 E HA -0.101 4.249 4.350 0.001 0.000 0.193 316 E C 2.199 178.798 176.600 -0.002 0.000 0.988 316 E CA 0.856 57.260 56.400 0.007 0.000 0.804 316 E CB -0.201 29.513 29.700 0.022 0.000 0.745 316 E HN 0.521 nan 8.360 nan 0.000 0.458 317 I N 0.943 121.516 120.570 0.006 0.000 2.252 317 I HA -0.264 3.906 4.170 0.001 0.000 0.245 317 I C 2.433 178.516 176.117 -0.056 0.000 1.102 317 I CA 1.081 62.372 61.300 -0.016 0.000 1.385 317 I CB -0.115 37.885 38.000 -0.000 0.000 1.064 317 I HN 0.033 nan 8.210 nan 0.000 0.414 318 K N 0.677 121.034 120.400 -0.073 0.000 2.032 318 K HA -0.224 4.096 4.320 0.001 0.000 0.209 318 K C 2.002 178.559 176.600 -0.071 0.000 1.048 318 K CA 1.659 57.889 56.287 -0.095 0.000 0.927 318 K CB -0.277 32.161 32.500 -0.104 0.000 0.712 318 K HN 0.350 nan 8.250 nan 0.000 0.441 319 E N 0.988 121.158 120.200 -0.051 0.000 2.070 319 E HA -0.188 4.162 4.350 0.001 0.000 0.197 319 E C 2.072 178.652 176.600 -0.034 0.000 1.004 319 E CA 1.215 57.592 56.400 -0.038 0.000 0.805 319 E CB -0.142 29.543 29.700 -0.027 0.000 0.744 319 E HN 0.220 nan 8.360 nan 0.000 0.451 320 L N 0.444 121.647 121.223 -0.033 0.000 2.141 320 L HA -0.155 4.186 4.340 0.001 0.000 0.209 320 L C 2.361 179.209 176.870 -0.036 0.000 1.094 320 L CA 0.558 55.380 54.840 -0.030 0.000 0.763 320 L CB -0.217 41.826 42.059 -0.026 0.000 0.908 320 L HN 0.172 nan 8.230 nan 0.000 0.437 321 L N -0.707 120.486 121.223 -0.050 0.000 2.044 321 L HA -0.145 4.195 4.340 0.001 0.000 0.205 321 L C 1.165 178.011 176.870 -0.041 0.000 1.075 321 L CA 0.675 55.482 54.840 -0.055 0.000 0.747 321 L CB -0.387 41.621 42.059 -0.084 0.000 0.903 321 L HN 0.457 nan 8.230 nan 0.000 0.435 322 N N 0.570 119.242 118.700 -0.045 0.000 2.705 322 N HA -0.163 4.578 4.740 0.001 0.000 0.255 322 N C -0.480 175.022 175.510 -0.014 0.000 1.008 322 N CA 0.112 53.144 53.050 -0.030 0.000 0.742 322 N CB -0.355 38.122 38.487 -0.017 0.000 0.906 322 N HN 0.193 nan 8.380 nan 0.000 0.541 323 V N -2.297 117.601 119.914 -0.026 0.000 2.975 323 V HA 0.362 4.482 4.120 0.001 0.000 0.318 323 V C 1.383 177.482 176.094 0.008 0.000 1.077 323 V CA -0.537 61.769 62.300 0.011 0.000 1.000 323 V CB 1.738 33.568 31.823 0.010 0.000 1.066 323 V HN 0.189 nan 8.190 nan 0.000 0.452 324 E N 0.177 120.428 120.200 0.084 0.000 2.204 324 E HA -0.040 4.311 4.350 0.001 0.000 0.194 324 E C -0.581 175.998 176.600 -0.036 0.000 0.989 324 E CA 1.534 57.985 56.400 0.085 0.000 0.824 324 E CB 0.144 29.991 29.700 0.244 0.000 0.756 324 E HN 0.719 nan 8.360 nan 0.000 0.477 325 Y N 0.133 120.236 120.300 -0.330 0.000 2.361 325 Y HA 0.386 4.937 4.550 0.001 0.000 0.328 325 Y C -1.823 173.832 175.900 -0.409 0.000 1.044 325 Y CA -1.332 56.421 58.100 -0.579 0.000 1.085 325 Y CB 1.276 38.938 38.460 -1.330 0.000 1.194 325 Y HN -0.163 nan 8.280 nan 0.000 0.438 326 L N 7.046 127.736 121.223 -0.888 0.000 2.372 326 L HA 0.579 4.920 4.340 0.001 0.000 0.273 326 L C -1.473 174.805 176.870 -0.987 0.000 0.989 326 L CA -0.762 53.627 54.840 -0.752 0.000 0.841 326 L CB 1.205 43.006 42.059 -0.429 0.000 1.225 326 L HN 0.629 nan 8.230 nan 0.000 0.414 327 K N 5.442 125.238 120.400 -1.007 0.000 2.213 327 K HA 0.648 4.968 4.320 0.001 0.000 0.270 327 K C -1.315 174.949 176.600 -0.561 0.000 1.002 327 K CA -0.119 55.700 56.287 -0.780 0.000 0.868 327 K CB 0.706 32.781 32.500 -0.708 0.000 1.093 327 K HN 0.642 nan 8.250 nan 0.000 0.454 328 I N 3.859 124.158 120.570 -0.452 0.000 2.362 328 I HA 0.289 4.459 4.170 0.001 0.000 0.289 328 I C -0.638 175.213 176.117 -0.444 0.000 0.994 328 I CA -0.733 60.301 61.300 -0.443 0.000 1.158 328 I CB 1.699 39.453 38.000 -0.411 0.000 1.315 328 I HN 0.519 nan 8.210 nan 0.000 0.451 329 D N 4.403 124.473 120.400 -0.550 0.000 2.375 329 D HA 0.445 5.085 4.640 0.001 0.000 0.247 329 D C -0.637 174.916 176.300 -1.244 0.000 1.061 329 D CA -0.134 53.464 54.000 -0.670 0.000 0.834 329 D CB 2.528 43.050 40.800 -0.465 0.000 1.247 329 D HN 0.322 nan 8.370 nan 0.000 0.489 330 T N 2.366 116.247 114.554 -1.122 0.000 2.928 330 T HA 0.569 4.919 4.350 0.001 0.000 0.296 330 T C -1.409 172.848 174.700 -0.738 0.000 1.000 330 T CA -0.735 60.630 62.100 -1.225 0.000 0.989 330 T CB 0.649 68.997 68.868 -0.868 0.000 1.005 330 T HN 0.331 nan 8.240 nan 0.000 0.442 331 W N 1.919 123.083 121.300 -0.225 0.000 3.138 331 W HA 0.659 5.319 4.660 0.001 0.000 0.331 331 W C -0.702 175.882 176.519 0.108 0.000 1.166 331 W CA -1.421 55.912 57.345 -0.020 0.000 1.212 331 W CB 0.573 30.017 29.460 -0.026 0.000 1.399 331 W HN 0.335 nan 8.180 nan 0.000 0.514 332 R N 3.138 123.890 120.500 0.421 0.000 2.296 332 R HA 0.323 4.664 4.340 0.001 0.000 0.323 332 R C 0.730 177.210 176.300 0.301 0.000 1.067 332 R CA -0.572 55.757 56.100 0.382 0.000 0.946 332 R CB 0.750 31.206 30.300 0.260 0.000 0.991 332 R HN 0.555 nan 8.270 nan 0.000 0.448 333 I N 0.000 120.750 120.570 0.299 0.000 2.984 333 I HA 0.000 4.171 4.170 0.001 0.000 0.288 333 I CA 0.000 61.430 61.300 0.216 0.000 1.566 333 I CB 0.000 38.122 38.000 0.203 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494