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 3dxz_1_A DATA FIRST_RESID 36 DATA SEQUENCE HALENYWPVM GVEFSEDMLD FPALFGREAP VTLEIGFGMG ASLVAMAKDR DATA SEQUENCE PEQDFLGIEV HSPGVGACLA SAHEEGLSNL RVMCHDAVEV LHKMIPDNSL DATA SEQUENCE RMVQLFFPDP WHKARHNKRR IVQVPFAELV KSKLQLGGVF HMATDWEPYA DATA SEQUENCE EHMLEVMSSI DGYKNLSESN DYVPRPASRP VTKFEXXXXX XGHGVWDLMF DATA SEQUENCE ERVKLE 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.224 175.328 -0.173 0.000 0.993 36 H CA 0.000 55.990 56.048 -0.096 0.000 1.023 36 H CB 0.000 29.704 29.762 -0.097 0.000 1.292 37 A N 1.265 124.104 122.820 0.031 0.000 1.908 37 A HA -0.112 4.188 4.320 -0.033 0.000 0.218 37 A C 2.285 179.864 177.584 -0.008 0.000 1.181 37 A CA 1.711 53.752 52.037 0.007 0.000 0.627 37 A CB -0.704 18.437 19.000 0.236 0.000 0.818 37 A HN 0.295 nan 8.150 nan 0.000 0.445 38 L N -0.885 120.368 121.223 0.049 0.000 1.994 38 L HA -0.215 4.105 4.340 -0.033 0.000 0.208 38 L C 2.743 179.643 176.870 0.050 0.000 1.071 38 L CA 1.863 56.751 54.840 0.081 0.000 0.745 38 L CB -0.593 41.465 42.059 -0.003 0.000 0.892 38 L HN 0.496 nan 8.230 nan 0.000 0.431 39 E N -0.202 119.971 120.200 -0.046 0.000 2.118 39 E HA -0.216 4.114 4.350 -0.033 0.000 0.195 39 E C 1.876 178.400 176.600 -0.128 0.000 0.992 39 E CA 1.206 57.561 56.400 -0.075 0.000 0.804 39 E CB -0.047 29.571 29.700 -0.137 0.000 0.741 39 E HN 0.492 nan 8.360 nan 0.000 0.458 40 N N -0.323 118.184 118.700 -0.322 0.000 2.207 40 N HA -0.098 4.622 4.740 -0.033 0.000 0.182 40 N C 1.264 176.552 175.510 -0.369 0.000 1.020 40 N CA 1.156 53.888 53.050 -0.529 0.000 0.858 40 N CB -0.055 37.803 38.487 -1.048 0.000 0.991 40 N HN 0.265 nan 8.380 nan 0.000 0.427 41 Y N -1.530 118.804 120.300 0.056 0.000 2.444 41 Y HA 0.199 4.751 4.550 0.004 0.000 0.252 41 Y C 1.995 177.975 175.900 0.133 0.000 1.091 41 Y CA -1.244 56.896 58.100 0.067 0.000 1.276 41 Y CB -0.694 37.794 38.460 0.046 0.000 1.170 41 Y HN 0.125 nan 8.280 nan 0.000 0.517 42 W N 3.772 125.137 121.300 0.109 0.000 2.338 42 W HA -0.136 4.500 4.660 -0.040 0.000 0.304 42 W C -1.247 175.314 176.519 0.070 0.000 1.212 42 W CA 1.632 59.030 57.345 0.088 0.000 1.264 42 W CB -1.143 28.352 29.460 0.057 0.000 1.142 42 W HN 0.095 nan 8.180 nan 0.000 0.512 43 P HA -0.158 nan 4.420 nan 0.000 0.221 43 P C 1.609 178.867 177.300 -0.069 0.000 1.145 43 P CA 1.575 64.668 63.100 -0.012 0.000 0.795 43 P CB -0.125 31.608 31.700 0.055 0.000 0.775 44 V N -1.971 117.933 119.914 -0.017 0.000 2.492 44 V HA 0.061 4.161 4.120 -0.033 0.000 0.241 44 V C 2.036 178.090 176.094 -0.067 0.000 1.041 44 V CA 1.522 63.820 62.300 -0.003 0.000 1.057 44 V CB -0.577 31.303 31.823 0.094 0.000 0.711 44 V HN 0.051 nan 8.190 nan 0.000 0.468 45 M N -0.440 119.107 119.600 -0.089 0.000 2.292 45 M HA 0.332 4.792 4.480 -0.033 0.000 0.286 45 M C 1.095 177.228 176.300 -0.279 0.000 1.002 45 M CA 0.104 55.338 55.300 -0.110 0.000 1.029 45 M CB 0.773 33.375 32.600 0.003 0.000 1.537 45 M HN 0.386 nan 8.290 nan 0.000 0.543 46 G N 0.879 109.309 108.800 -0.617 0.000 2.503 46 G HA2 0.457 4.397 3.960 -0.033 0.000 0.257 46 G HA3 0.457 4.397 3.960 -0.033 0.000 0.257 46 G C -0.800 173.548 174.900 -0.921 0.000 1.214 46 G CA -0.237 44.032 45.100 -1.385 0.000 0.839 46 G HN 0.049 nan 8.290 nan 0.000 0.559 47 V N 2.153 121.664 119.914 -0.673 0.000 2.525 47 V HA 0.277 4.377 4.120 -0.033 0.000 0.299 47 V C -0.506 175.587 176.094 -0.001 0.000 1.034 47 V CA -1.020 61.127 62.300 -0.256 0.000 0.863 47 V CB 1.645 33.398 31.823 -0.117 0.000 0.999 47 V HN 0.727 nan 8.190 nan 0.000 0.423 48 E N 2.625 122.864 120.200 0.064 0.000 2.366 48 E HA 0.234 4.564 4.350 -0.033 0.000 0.266 48 E C -0.458 176.229 176.600 0.146 0.000 1.051 48 E CA -0.373 56.163 56.400 0.226 0.000 0.884 48 E CB 1.264 31.072 29.700 0.181 0.000 1.006 48 E HN 0.513 nan 8.360 nan 0.000 0.417 49 F N 2.120 122.083 119.950 0.021 0.000 2.484 49 F HA 0.112 4.618 4.527 -0.035 0.000 0.360 49 F C 0.450 176.195 175.800 -0.091 0.000 1.101 49 F CA 0.144 58.054 58.000 -0.151 0.000 1.251 49 F CB 0.489 39.184 39.000 -0.507 0.000 1.132 49 F HN 0.354 nan 8.300 nan 0.000 0.570 50 S N 3.569 118.700 115.700 -0.949 0.000 2.671 50 S HA 0.397 4.847 4.470 -0.033 0.000 0.277 50 S C -0.570 173.503 174.600 -0.878 0.000 1.165 50 S CA -0.940 56.841 58.200 -0.699 0.000 0.822 50 S CB 1.612 64.623 63.200 -0.315 0.000 1.150 50 S HN 0.650 nan 8.310 nan 0.000 0.479 51 E N 0.629 120.560 120.200 -0.449 0.000 2.368 51 E HA 0.184 4.514 4.350 -0.033 0.000 0.188 51 E C -0.824 175.654 176.600 -0.202 0.000 1.061 51 E CA -0.078 56.147 56.400 -0.291 0.000 0.933 51 E CB -0.033 29.590 29.700 -0.128 0.000 1.091 51 E HN 0.477 nan 8.360 nan 0.000 0.458 52 D N 1.122 121.383 120.400 -0.231 0.000 2.192 52 D HA 0.206 4.826 4.640 -0.033 0.000 0.246 52 D C 0.412 176.605 176.300 -0.179 0.000 1.042 52 D CA -0.473 53.426 54.000 -0.169 0.000 0.847 52 D CB 1.463 42.173 40.800 -0.150 0.000 1.186 52 D HN -0.115 nan 8.370 nan 0.000 0.461 53 M N 1.628 121.139 119.600 -0.149 0.000 2.239 53 M HA 0.114 4.574 4.480 -0.033 0.000 0.348 53 M C 0.308 176.475 176.300 -0.222 0.000 1.239 53 M CA -0.112 55.087 55.300 -0.168 0.000 1.114 53 M CB 0.209 32.725 32.600 -0.140 0.000 1.641 53 M HN 0.232 nan 8.290 nan 0.000 0.453 54 L N 2.899 123.940 121.223 -0.303 0.000 2.453 54 L HA 0.043 4.363 4.340 -0.033 0.000 0.272 54 L C 0.840 177.408 176.870 -0.503 0.000 1.182 54 L CA 0.215 54.812 54.840 -0.405 0.000 0.858 54 L CB 0.209 41.965 42.059 -0.505 0.000 1.120 54 L HN 0.565 nan 8.230 nan 0.000 0.474 55 D N 2.811 123.010 120.400 -0.335 0.000 2.443 55 D HA 0.085 4.705 4.640 -0.033 0.000 0.221 55 D C 0.686 176.907 176.300 -0.132 0.000 1.097 55 D CA -0.393 53.466 54.000 -0.235 0.000 0.865 55 D CB 0.779 41.506 40.800 -0.121 0.000 1.034 55 D HN 0.264 nan 8.370 nan 0.000 0.511 56 F N 3.566 123.536 119.950 0.034 0.000 2.102 56 F HA -0.033 4.475 4.527 -0.032 0.000 0.298 56 F C -0.621 175.270 175.800 0.152 0.000 1.105 56 F CA 0.407 58.485 58.000 0.129 0.000 1.239 56 F CB -1.819 37.296 39.000 0.191 0.000 0.991 56 F HN 0.424 nan 8.300 nan 0.000 0.474 57 P HA -0.211 nan 4.420 nan 0.000 0.216 57 P C 1.565 178.931 177.300 0.109 0.000 1.153 57 P CA 2.470 65.668 63.100 0.163 0.000 0.858 57 P CB -0.205 31.552 31.700 0.095 0.000 0.789 58 A N -1.038 121.814 122.820 0.053 0.000 1.898 58 A HA -0.151 4.149 4.320 -0.033 0.000 0.216 58 A C 2.136 179.704 177.584 -0.027 0.000 1.181 58 A CA 1.324 53.363 52.037 0.003 0.000 0.620 58 A CB -1.607 17.373 19.000 -0.032 0.000 0.819 58 A HN 0.149 nan 8.150 nan 0.000 0.442 59 L N -1.807 119.380 121.223 -0.060 0.000 2.017 59 L HA -0.007 4.313 4.340 -0.033 0.000 0.208 59 L C 1.794 178.491 176.870 -0.288 0.000 1.073 59 L CA 2.028 56.726 54.840 -0.236 0.000 0.745 59 L CB -0.534 41.300 42.059 -0.375 0.000 0.894 59 L HN 0.334 nan 8.230 nan 0.000 0.432 60 F N -0.332 119.655 119.950 0.061 0.000 2.749 60 F HA 0.390 4.894 4.527 -0.038 0.000 0.300 60 F C 1.837 177.648 175.800 0.018 0.000 1.103 60 F CA 0.377 58.396 58.000 0.032 0.000 1.342 60 F CB -0.267 38.742 39.000 0.016 0.000 1.098 60 F HN 0.176 nan 8.300 nan 0.000 0.586 61 G N 1.526 110.422 108.800 0.161 0.000 2.143 61 G HA2 -0.288 3.652 3.960 -0.033 0.000 0.248 61 G HA3 -0.288 3.652 3.960 -0.033 0.000 0.248 61 G C 0.236 175.190 174.900 0.089 0.000 0.991 61 G CA 0.347 45.505 45.100 0.096 0.000 0.689 61 G HN 0.594 nan 8.290 nan 0.000 0.522 62 R N -1.863 118.704 120.500 0.112 0.000 2.780 62 R HA 0.579 4.899 4.340 -0.033 0.000 0.280 62 R C -1.496 174.847 176.300 0.072 0.000 1.016 62 R CA -1.067 55.075 56.100 0.071 0.000 0.854 62 R CB 0.682 31.009 30.300 0.045 0.000 1.293 62 R HN 0.113 nan 8.270 nan 0.000 0.483 63 E N 0.337 120.558 120.200 0.035 0.000 2.081 63 E HA 0.607 4.937 4.350 -0.033 0.000 0.276 63 E C -1.084 175.501 176.600 -0.025 0.000 0.950 63 E CA -0.594 55.820 56.400 0.022 0.000 0.776 63 E CB 1.826 31.538 29.700 0.020 0.000 1.094 63 E HN 0.602 nan 8.360 nan 0.000 0.402 64 A N 4.292 127.070 122.820 -0.071 0.000 2.606 64 A HA 0.610 4.910 4.320 -0.033 0.000 0.293 64 A C -2.751 174.702 177.584 -0.219 0.000 1.082 64 A CA -1.516 50.434 52.037 -0.145 0.000 0.685 64 A CB 1.042 19.929 19.000 -0.189 0.000 1.284 64 A HN 0.340 nan 8.150 nan 0.000 0.408 65 P HA 0.342 nan 4.420 nan 0.000 0.266 65 P C -0.815 176.199 177.300 -0.477 0.000 1.195 65 P CA 0.032 62.966 63.100 -0.277 0.000 0.768 65 P CB 0.608 32.177 31.700 -0.219 0.000 0.838 66 V N 3.507 123.131 119.914 -0.484 0.000 2.417 66 V HA 0.362 4.462 4.120 -0.033 0.000 0.291 66 V C 0.251 176.065 176.094 -0.466 0.000 1.024 66 V CA -0.242 61.665 62.300 -0.655 0.000 0.861 66 V CB 1.796 33.092 31.823 -0.879 0.000 0.985 66 V HN 0.492 nan 8.190 nan 0.000 0.436 67 T N 5.958 120.211 114.554 -0.502 0.000 2.797 67 T HA 0.614 4.944 4.350 -0.033 0.000 0.279 67 T C -0.736 173.940 174.700 -0.039 0.000 0.991 67 T CA -0.285 61.701 62.100 -0.189 0.000 0.979 67 T CB 1.421 70.272 68.868 -0.029 0.000 0.943 67 T HN 0.445 nan 8.240 nan 0.000 0.444 68 L N 3.168 124.405 121.223 0.024 0.000 2.313 68 L HA 0.587 4.907 4.340 -0.033 0.000 0.283 68 L C -0.221 176.710 176.870 0.101 0.000 1.013 68 L CA -0.402 54.490 54.840 0.086 0.000 0.816 68 L CB 1.324 43.425 42.059 0.070 0.000 1.236 68 L HN 0.644 nan 8.230 nan 0.000 0.419 69 E N 5.237 125.527 120.200 0.150 0.000 2.133 69 E HA 0.413 4.743 4.350 -0.033 0.000 0.274 69 E C -1.165 175.558 176.600 0.204 0.000 0.930 69 E CA -0.584 55.883 56.400 0.112 0.000 0.770 69 E CB 1.047 30.817 29.700 0.117 0.000 1.104 69 E HN 0.694 nan 8.360 nan 0.000 0.403 70 I N 3.569 124.220 120.570 0.136 0.000 2.342 70 I HA 0.293 4.443 4.170 -0.033 0.000 0.291 70 I C 0.884 177.067 176.117 0.110 0.000 1.010 70 I CA -0.035 61.360 61.300 0.158 0.000 1.308 70 I CB 1.460 39.582 38.000 0.204 0.000 1.400 70 I HN 0.901 nan 8.210 nan 0.000 0.488 71 G N 5.661 114.482 108.800 0.034 0.000 2.324 71 G HA2 -0.303 3.637 3.960 -0.033 0.000 0.292 71 G HA3 -0.303 3.637 3.960 -0.033 0.000 0.292 71 G C 0.331 175.236 174.900 0.008 0.000 1.079 71 G CA 0.355 45.427 45.100 -0.047 0.000 1.026 71 G HN 0.816 nan 8.290 nan 0.000 0.506 72 F N -0.462 119.561 119.950 0.121 0.000 2.699 72 F HA 0.387 4.899 4.527 -0.024 0.000 0.298 72 F C 1.836 177.721 175.800 0.142 0.000 1.154 72 F CA -0.013 58.065 58.000 0.129 0.000 1.457 72 F CB -0.706 38.367 39.000 0.122 0.000 1.106 72 F HN 1.286 nan 8.300 nan 0.000 0.585 73 G N 1.718 110.566 108.800 0.080 0.000 2.565 73 G HA2 -0.361 3.579 3.960 -0.033 0.000 0.295 73 G HA3 -0.361 3.579 3.960 -0.033 0.000 0.295 73 G C 0.802 175.902 174.900 0.333 0.000 1.165 73 G CA 0.510 45.700 45.100 0.151 0.000 0.977 73 G HN 0.245 nan 8.290 nan 0.000 0.546 74 M N 2.143 121.924 119.600 0.301 0.000 2.595 74 M HA 0.234 4.694 4.480 -0.033 0.000 0.248 74 M C 2.179 178.660 176.300 0.303 0.000 1.119 74 M CA 1.685 57.158 55.300 0.288 0.000 1.079 74 M CB -0.847 31.858 32.600 0.175 0.000 1.472 74 M HN 2.231 nan 8.290 nan 0.000 0.501 75 G N 0.125 109.154 108.800 0.382 0.000 2.143 75 G HA2 -0.276 3.664 3.960 -0.033 0.000 0.249 75 G HA3 -0.276 3.664 3.960 -0.033 0.000 0.249 75 G C 1.157 176.094 174.900 0.062 0.000 0.981 75 G CA 0.776 45.968 45.100 0.155 0.000 0.665 75 G HN 0.542 nan 8.290 nan 0.000 0.528 76 A N 0.165 123.049 122.820 0.106 0.000 1.877 76 A HA 0.155 4.455 4.320 -0.033 0.000 0.216 76 A C 2.627 180.241 177.584 0.050 0.000 1.186 76 A CA 2.788 54.861 52.037 0.060 0.000 0.620 76 A CB -0.818 18.219 19.000 0.061 0.000 0.822 76 A HN 1.416 nan 8.150 nan 0.000 0.443 77 S N -0.899 114.868 115.700 0.111 0.000 2.356 77 S HA -0.143 4.307 4.470 -0.033 0.000 0.223 77 S C 1.937 176.568 174.600 0.051 0.000 1.032 77 S CA 1.563 59.843 58.200 0.133 0.000 1.005 77 S CB -0.442 62.941 63.200 0.304 0.000 0.867 77 S HN 0.444 nan 8.310 nan 0.000 0.449 78 L N 1.638 122.871 121.223 0.018 0.000 2.046 78 L HA 0.019 4.339 4.340 -0.033 0.000 0.208 78 L C 2.332 179.074 176.870 -0.212 0.000 1.077 78 L CA 1.642 56.418 54.840 -0.107 0.000 0.747 78 L CB -0.814 41.151 42.059 -0.158 0.000 0.896 78 L HN 0.226 nan 8.230 nan 0.000 0.432 79 V N -0.169 119.654 119.914 -0.151 0.000 2.343 79 V HA -0.267 3.833 4.120 -0.033 0.000 0.247 79 V C 2.759 178.760 176.094 -0.154 0.000 1.051 79 V CA 1.541 63.752 62.300 -0.147 0.000 1.036 79 V CB -1.277 30.493 31.823 -0.089 0.000 0.654 79 V HN 0.588 nan 8.190 nan 0.000 0.451 80 A N -0.668 122.086 122.820 -0.111 0.000 1.902 80 A HA -0.267 4.033 4.320 -0.033 0.000 0.217 80 A C 2.272 179.765 177.584 -0.152 0.000 1.181 80 A CA 2.366 54.346 52.037 -0.095 0.000 0.623 80 A CB -0.497 18.477 19.000 -0.043 0.000 0.818 80 A HN 0.509 nan 8.150 nan 0.000 0.443 81 M N -0.571 118.894 119.600 -0.224 0.000 2.132 81 M HA -0.092 4.368 4.480 -0.033 0.000 0.263 81 M C 2.273 178.179 176.300 -0.655 0.000 1.065 81 M CA 1.573 56.661 55.300 -0.354 0.000 1.122 81 M CB -0.191 32.196 32.600 -0.355 0.000 1.365 81 M HN 0.427 nan 8.290 nan 0.000 0.411 82 A N 0.135 122.455 122.820 -0.833 0.000 1.930 82 A HA -0.200 4.100 4.320 -0.033 0.000 0.217 82 A C 2.110 179.554 177.584 -0.234 0.000 1.175 82 A CA 1.889 53.503 52.037 -0.705 0.000 0.627 82 A CB -0.671 18.070 19.000 -0.432 0.000 0.815 82 A HN 0.570 nan 8.150 nan 0.000 0.443 83 K N -0.526 119.762 120.400 -0.187 0.000 2.097 83 K HA -0.216 4.084 4.320 -0.033 0.000 0.206 83 K C 1.529 178.090 176.600 -0.065 0.000 1.049 83 K CA 1.795 58.024 56.287 -0.097 0.000 0.933 83 K CB -0.187 32.262 32.500 -0.085 0.000 0.717 83 K HN 0.425 nan 8.250 nan 0.000 0.442 84 D N -0.196 120.158 120.400 -0.077 0.000 2.317 84 D HA -0.032 4.588 4.640 -0.033 0.000 0.211 84 D C -0.005 176.296 176.300 0.003 0.000 0.966 84 D CA 0.668 54.647 54.000 -0.034 0.000 0.876 84 D CB 0.374 41.154 40.800 -0.032 0.000 0.927 84 D HN 0.052 nan 8.370 nan 0.000 0.519 85 R N -0.100 120.414 120.500 0.023 0.000 2.748 85 R HA 0.221 4.541 4.340 -0.033 0.000 0.283 85 R C -1.951 174.438 176.300 0.148 0.000 1.507 85 R CA -1.039 55.131 56.100 0.118 0.000 1.666 85 R CB 1.341 31.799 30.300 0.264 0.000 1.237 85 R HN 0.118 nan 8.270 nan 0.000 0.633 86 P HA -0.204 nan 4.420 nan 0.000 0.225 86 P C 0.707 178.030 177.300 0.038 0.000 1.148 86 P CA 1.164 64.297 63.100 0.056 0.000 0.779 86 P CB 0.433 32.147 31.700 0.023 0.000 0.780 87 E N 0.032 120.247 120.200 0.026 0.000 2.481 87 E HA -0.043 4.287 4.350 -0.033 0.000 0.195 87 E C 0.394 176.954 176.600 -0.067 0.000 1.047 87 E CA 0.414 56.806 56.400 -0.014 0.000 0.867 87 E CB -0.111 29.583 29.700 -0.011 0.000 0.858 87 E HN 0.362 nan 8.360 nan 0.000 0.513 88 Q N 0.262 120.023 119.800 -0.065 0.000 2.359 88 Q HA 0.367 4.687 4.340 -0.033 0.000 0.275 88 Q C -0.955 174.761 176.000 -0.473 0.000 1.082 88 Q CA -0.897 54.736 55.803 -0.283 0.000 0.849 88 Q CB 1.633 30.182 28.738 -0.314 0.000 1.377 88 Q HN 0.036 nan 8.270 nan 0.000 0.452 89 D N 0.324 120.175 120.400 -0.914 0.000 2.269 89 D HA 0.527 5.147 4.640 -0.033 0.000 0.244 89 D C -1.187 174.269 176.300 -1.407 0.000 0.992 89 D CA -0.116 53.182 54.000 -1.170 0.000 0.894 89 D CB 1.302 40.986 40.800 -1.861 0.000 1.248 89 D HN 0.242 nan 8.370 nan 0.000 0.468 90 F N 0.821 120.508 119.950 -0.438 0.000 2.561 90 F HA 0.371 4.884 4.527 -0.023 0.000 0.313 90 F C -0.497 175.370 175.800 0.112 0.000 1.126 90 F CA -1.000 56.924 58.000 -0.126 0.000 0.918 90 F CB 1.717 40.672 39.000 -0.074 0.000 1.199 90 F HN 0.025 nan 8.300 nan 0.000 0.444 91 L N 2.550 123.926 121.223 0.254 0.000 2.341 91 L HA 0.951 5.271 4.340 -0.033 0.000 0.278 91 L C -0.384 176.638 176.870 0.253 0.000 1.005 91 L CA -0.215 54.796 54.840 0.285 0.000 0.818 91 L CB 1.770 43.996 42.059 0.278 0.000 1.259 91 L HN 0.650 nan 8.230 nan 0.000 0.418 92 G N 5.212 114.172 108.800 0.267 0.000 2.448 92 G HA2 0.707 4.647 3.960 -0.033 0.000 0.324 92 G HA3 0.707 4.647 3.960 -0.033 0.000 0.324 92 G C -1.322 173.952 174.900 0.623 0.000 1.203 92 G CA -0.487 44.872 45.100 0.433 0.000 0.954 92 G HN 0.583 nan 8.290 nan 0.000 0.480 93 I N 0.746 121.658 120.570 0.571 0.000 2.466 93 I HA 0.498 4.648 4.170 -0.033 0.000 0.289 93 I C -0.900 175.209 176.117 -0.014 0.000 1.026 93 I CA -0.756 60.746 61.300 0.337 0.000 1.078 93 I CB 2.507 40.661 38.000 0.258 0.000 1.249 93 I HN 0.444 nan 8.210 nan 0.000 0.429 94 E N 4.462 124.559 120.200 -0.171 0.000 2.307 94 E HA 0.260 4.590 4.350 -0.033 0.000 0.280 94 E C -0.042 176.473 176.600 -0.143 0.000 0.900 94 E CA -0.662 55.480 56.400 -0.430 0.000 0.790 94 E CB 1.849 30.766 29.700 -1.305 0.000 1.261 94 E HN 0.386 nan 8.360 nan 0.000 0.405 95 V N 1.806 121.670 119.914 -0.082 0.000 2.809 95 V HA 0.107 4.207 4.120 -0.033 0.000 0.256 95 V C 0.934 177.023 176.094 -0.010 0.000 1.080 95 V CA 1.231 63.507 62.300 -0.040 0.000 1.102 95 V CB -0.936 30.858 31.823 -0.049 0.000 0.705 95 V HN 0.716 nan 8.190 nan 0.000 0.475 96 H N 1.879 120.880 119.070 -0.114 0.000 3.004 96 H HA 0.389 4.924 4.556 -0.035 0.000 0.267 96 H C 1.572 176.867 175.328 -0.056 0.000 1.165 96 H CA 0.076 56.074 56.048 -0.083 0.000 1.450 96 H CB 1.024 30.736 29.762 -0.083 0.000 1.488 96 H HN 0.452 nan 8.280 nan 0.000 0.478 97 S N 3.925 119.448 115.700 -0.294 0.000 2.382 97 S HA -0.068 4.382 4.470 -0.033 0.000 0.228 97 S C -0.787 173.673 174.600 -0.232 0.000 1.027 97 S CA 0.607 58.672 58.200 -0.225 0.000 0.991 97 S CB -0.761 62.314 63.200 -0.208 0.000 0.823 97 S HN 0.554 nan 8.310 nan 0.000 0.469 98 P HA 0.058 nan 4.420 nan 0.000 0.218 98 P C 1.846 179.131 177.300 -0.025 0.000 1.149 98 P CA 1.528 64.491 63.100 -0.228 0.000 0.817 98 P CB -0.686 30.843 31.700 -0.285 0.000 0.785 99 G N -0.175 108.645 108.800 0.033 0.000 2.421 99 G HA2 -0.223 3.717 3.960 -0.033 0.000 0.216 99 G HA3 -0.223 3.717 3.960 -0.033 0.000 0.216 99 G C 1.621 176.738 174.900 0.361 0.000 1.171 99 G CA 0.698 45.953 45.100 0.258 0.000 0.775 99 G HN 0.131 nan 8.290 nan 0.000 0.543 100 V N 1.712 121.807 119.914 0.302 0.000 2.282 100 V HA -0.140 3.960 4.120 -0.033 0.000 0.249 100 V C 3.150 179.445 176.094 0.334 0.000 1.057 100 V CA 2.162 64.733 62.300 0.451 0.000 1.032 100 V CB -1.175 30.847 31.823 0.330 0.000 0.645 100 V HN 0.445 nan 8.190 nan 0.000 0.447 101 G N -0.546 108.375 108.800 0.202 0.000 2.421 101 G HA2 -0.219 3.721 3.960 -0.033 0.000 0.216 101 G HA3 -0.219 3.721 3.960 -0.033 0.000 0.216 101 G C 1.778 176.796 174.900 0.197 0.000 1.171 101 G CA 1.118 46.326 45.100 0.180 0.000 0.775 101 G HN 0.632 nan 8.290 nan 0.000 0.543 102 A N -0.151 122.777 122.820 0.180 0.000 1.902 102 A HA -0.124 4.176 4.320 -0.033 0.000 0.217 102 A C 2.602 180.282 177.584 0.161 0.000 1.181 102 A CA 1.883 54.019 52.037 0.164 0.000 0.623 102 A CB -1.238 17.856 19.000 0.157 0.000 0.818 102 A HN 0.543 nan 8.150 nan 0.000 0.443 103 C N -0.530 118.888 119.300 0.195 0.000 2.432 103 C HA -0.051 4.389 4.460 -0.033 0.000 0.277 103 C C 2.635 177.667 174.990 0.069 0.000 1.249 103 C CA 1.204 60.275 59.018 0.087 0.000 1.725 103 C CB -1.606 26.116 27.740 -0.029 0.000 2.028 103 C HN 0.588 nan 8.230 nan 0.000 0.477 104 L N 1.160 122.478 121.223 0.159 0.000 2.046 104 L HA -0.101 4.219 4.340 -0.033 0.000 0.208 104 L C 3.025 179.975 176.870 0.133 0.000 1.077 104 L CA 1.727 56.677 54.840 0.184 0.000 0.747 104 L CB -0.762 41.499 42.059 0.338 0.000 0.896 104 L HN 0.451 nan 8.230 nan 0.000 0.432 105 A N -0.717 122.225 122.820 0.203 0.000 1.908 105 A HA -0.209 4.091 4.320 -0.033 0.000 0.218 105 A C 2.502 180.126 177.584 0.068 0.000 1.181 105 A CA 2.220 54.361 52.037 0.174 0.000 0.627 105 A CB -0.638 18.490 19.000 0.213 0.000 0.818 105 A HN 0.391 nan 8.150 nan 0.000 0.445 106 S N -0.215 115.519 115.700 0.056 0.000 2.368 106 S HA 0.009 4.459 4.470 -0.033 0.000 0.224 106 S C 2.324 176.909 174.600 -0.024 0.000 1.029 106 S CA 1.101 59.312 58.200 0.017 0.000 0.988 106 S CB -0.473 62.737 63.200 0.017 0.000 0.838 106 S HN 0.799 nan 8.310 nan 0.000 0.462 107 A N 1.513 124.313 122.820 -0.033 0.000 1.902 107 A HA -0.201 4.099 4.320 -0.033 0.000 0.217 107 A C 1.981 179.512 177.584 -0.089 0.000 1.181 107 A CA 1.660 53.662 52.037 -0.058 0.000 0.623 107 A CB -0.998 17.976 19.000 -0.043 0.000 0.818 107 A HN 0.675 nan 8.150 nan 0.000 0.443 108 H N -0.542 118.375 119.070 -0.254 0.000 2.353 108 H HA -0.146 4.391 4.556 -0.031 0.000 0.300 108 H C 2.048 177.244 175.328 -0.220 0.000 1.090 108 H CA 1.993 57.817 56.048 -0.374 0.000 1.327 108 H CB 0.020 29.226 29.762 -0.927 0.000 1.383 108 H HN 0.517 nan 8.280 nan 0.000 0.508 109 E N 0.610 120.735 120.200 -0.126 0.000 2.153 109 E HA -0.137 4.193 4.350 -0.033 0.000 0.194 109 E C 1.622 178.144 176.600 -0.130 0.000 0.988 109 E CA 1.214 57.553 56.400 -0.101 0.000 0.811 109 E CB 0.065 29.759 29.700 -0.010 0.000 0.746 109 E HN 0.447 nan 8.360 nan 0.000 0.466 110 E N -0.852 119.275 120.200 -0.122 0.000 2.479 110 E HA 0.151 4.481 4.350 -0.033 0.000 0.193 110 E C 0.791 177.320 176.600 -0.120 0.000 1.049 110 E CA 0.617 56.956 56.400 -0.102 0.000 0.870 110 E CB 0.234 29.888 29.700 -0.077 0.000 0.944 110 E HN 0.311 nan 8.360 nan 0.000 0.492 111 G N 2.080 110.771 108.800 -0.181 0.000 2.295 111 G HA2 -0.291 3.649 3.960 -0.033 0.000 0.287 111 G HA3 -0.291 3.649 3.960 -0.033 0.000 0.287 111 G C 0.098 174.941 174.900 -0.095 0.000 1.055 111 G CA 0.205 45.202 45.100 -0.172 0.000 0.922 111 G HN 0.205 nan 8.290 nan 0.000 0.503 112 L N 0.214 121.390 121.223 -0.078 0.000 2.349 112 L HA 0.469 4.789 4.340 -0.033 0.000 0.275 112 L C 1.595 178.468 176.870 0.004 0.000 1.115 112 L CA 0.172 54.995 54.840 -0.029 0.000 0.820 112 L CB 1.480 43.522 42.059 -0.028 0.000 1.135 112 L HN 0.379 nan 8.230 nan 0.000 0.445 113 S N -0.693 115.028 115.700 0.035 0.000 2.540 113 S HA 0.001 4.451 4.470 -0.033 0.000 0.222 113 S C 0.797 175.478 174.600 0.135 0.000 1.008 113 S CA -0.257 57.984 58.200 0.067 0.000 0.939 113 S CB -0.050 63.182 63.200 0.053 0.000 0.865 113 S HN 0.799 nan 8.310 nan 0.000 0.499 114 N N 1.576 120.362 118.700 0.143 0.000 2.321 114 N HA 0.296 5.016 4.740 -0.033 0.000 0.242 114 N C -0.393 175.293 175.510 0.293 0.000 1.141 114 N CA -0.378 52.787 53.050 0.193 0.000 0.864 114 N CB 0.172 38.730 38.487 0.120 0.000 1.100 114 N HN 0.516 nan 8.380 nan 0.000 0.510 115 L N 0.160 121.555 121.223 0.287 0.000 2.410 115 L HA 0.607 4.927 4.340 -0.033 0.000 0.270 115 L C -1.192 175.813 176.870 0.224 0.000 0.983 115 L CA -0.573 54.427 54.840 0.267 0.000 0.822 115 L CB 1.577 43.697 42.059 0.102 0.000 1.285 115 L HN -0.078 nan 8.230 nan 0.000 0.409 116 R N 3.616 124.260 120.500 0.240 0.000 2.795 116 R HA 0.796 5.117 4.340 -0.033 0.000 0.275 116 R C -1.319 175.044 176.300 0.105 0.000 0.981 116 R CA -0.705 55.444 56.100 0.081 0.000 0.917 116 R CB 2.194 32.464 30.300 -0.050 0.000 1.202 116 R HN 0.484 nan 8.270 nan 0.000 0.469 117 V N -1.547 118.412 119.914 0.075 0.000 2.962 117 V HA 0.717 4.817 4.120 -0.033 0.000 0.313 117 V C -0.249 176.013 176.094 0.281 0.000 1.099 117 V CA -1.070 61.372 62.300 0.236 0.000 0.971 117 V CB 2.542 34.550 31.823 0.307 0.000 1.028 117 V HN 0.614 nan 8.190 nan 0.000 0.430 118 M N 2.571 122.445 119.600 0.457 0.000 2.591 118 M HA 0.548 5.008 4.480 -0.033 0.000 0.306 118 M C -1.169 175.448 176.300 0.528 0.000 1.190 118 M CA -0.260 55.347 55.300 0.512 0.000 0.889 118 M CB 2.332 35.163 32.600 0.384 0.000 1.728 118 M HN 0.824 nan 8.290 nan 0.000 0.458 119 C N 3.526 123.135 119.300 0.517 0.000 2.357 119 C HA 0.613 5.053 4.460 -0.033 0.000 0.300 119 C C -0.848 174.288 174.990 0.243 0.000 1.074 119 C CA 0.062 59.228 59.018 0.246 0.000 1.566 119 C CB -0.997 26.757 27.740 0.023 0.000 1.791 119 C HN 0.875 nan 8.230 nan 0.000 0.415 120 H N 1.831 120.952 119.070 0.084 0.000 3.024 120 H HA 0.169 4.705 4.556 -0.034 0.000 0.324 120 H C -1.490 173.839 175.328 0.001 0.000 1.347 120 H CA -0.326 55.729 56.048 0.012 0.000 1.182 120 H CB 1.659 31.444 29.762 0.038 0.000 1.889 120 H HN 0.508 nan 8.280 nan 0.000 0.528 121 D N 1.352 121.566 120.400 -0.310 0.000 2.451 121 D HA 0.088 4.708 4.640 -0.033 0.000 0.254 121 D C 0.981 177.362 176.300 0.136 0.000 1.204 121 D CA 0.880 54.821 54.000 -0.098 0.000 0.896 121 D CB 0.942 41.622 40.800 -0.199 0.000 1.136 121 D HN 0.601 nan 8.370 nan 0.000 0.499 122 A N 3.759 126.665 122.820 0.143 0.000 1.972 122 A HA -0.130 4.170 4.320 -0.033 0.000 0.219 122 A C 2.332 180.061 177.584 0.241 0.000 1.169 122 A CA 1.265 53.430 52.037 0.213 0.000 0.635 122 A CB -0.374 18.751 19.000 0.208 0.000 0.810 122 A HN 0.539 nan 8.150 nan 0.000 0.446 123 V N -0.168 119.885 119.914 0.231 0.000 2.295 123 V HA -0.286 3.814 4.120 -0.033 0.000 0.246 123 V C 2.480 178.740 176.094 0.276 0.000 1.049 123 V CA 2.356 64.810 62.300 0.257 0.000 1.024 123 V CB -0.722 31.255 31.823 0.255 0.000 0.648 123 V HN 0.751 nan 8.190 nan 0.000 0.447 124 E N -0.128 120.250 120.200 0.296 0.000 2.106 124 E HA -0.162 4.168 4.350 -0.033 0.000 0.192 124 E C 2.177 179.063 176.600 0.477 0.000 0.984 124 E CA 1.248 57.875 56.400 0.378 0.000 0.806 124 E CB 0.047 29.901 29.700 0.257 0.000 0.750 124 E HN 0.445 nan 8.360 nan 0.000 0.458 125 V N 1.191 121.366 119.914 0.435 0.000 2.343 125 V HA -0.278 3.822 4.120 -0.033 0.000 0.247 125 V C 2.400 178.635 176.094 0.236 0.000 1.051 125 V CA 1.459 63.997 62.300 0.396 0.000 1.036 125 V CB -0.466 31.561 31.823 0.340 0.000 0.654 125 V HN 0.323 nan 8.190 nan 0.000 0.451 126 L N -0.917 120.404 121.223 0.164 0.000 2.012 126 L HA -0.220 4.100 4.340 -0.033 0.000 0.210 126 L C 2.717 179.600 176.870 0.021 0.000 1.073 126 L CA 1.763 56.624 54.840 0.036 0.000 0.748 126 L CB -0.881 41.128 42.059 -0.084 0.000 0.891 126 L HN 0.403 nan 8.230 nan 0.000 0.431 127 H N 0.200 119.342 119.070 0.120 0.000 2.353 127 H HA -0.085 4.451 4.556 -0.033 0.000 0.300 127 H C 2.033 177.404 175.328 0.072 0.000 1.090 127 H CA 1.221 57.324 56.048 0.093 0.000 1.327 127 H CB 0.196 30.028 29.762 0.116 0.000 1.383 127 H HN 0.225 nan 8.280 nan 0.000 0.508 128 K N -0.435 120.101 120.400 0.227 0.000 2.348 128 K HA 0.178 4.478 4.320 -0.033 0.000 0.194 128 K C 1.756 178.340 176.600 -0.026 0.000 1.052 128 K CA 0.350 56.691 56.287 0.090 0.000 1.004 128 K CB 0.723 33.270 32.500 0.080 0.000 0.873 128 K HN 0.293 nan 8.250 nan 0.000 0.523 129 M N -0.115 119.483 119.600 -0.003 0.000 2.296 129 M HA 0.210 4.670 4.480 -0.033 0.000 0.291 129 M C -0.212 176.046 176.300 -0.070 0.000 1.013 129 M CA 0.032 55.288 55.300 -0.074 0.000 1.089 129 M CB 1.143 33.697 32.600 -0.076 0.000 1.677 129 M HN -0.216 nan 8.290 nan 0.000 0.584 130 I N 2.606 123.176 120.570 0.000 0.000 2.304 130 I HA 0.350 4.500 4.170 -0.033 0.000 0.291 130 I C -2.395 173.716 176.117 -0.011 0.000 1.018 130 I CA -2.656 58.658 61.300 0.025 0.000 1.260 130 I CB 0.223 38.288 38.000 0.108 0.000 1.390 130 I HN -0.215 nan 8.210 nan 0.000 0.475 131 P HA 0.090 nan 4.420 nan 0.000 0.271 131 P C -0.506 176.801 177.300 0.013 0.000 1.218 131 P CA -0.254 62.824 63.100 -0.037 0.000 0.780 131 P CB 0.567 32.224 31.700 -0.072 0.000 0.901 132 D N 2.054 122.453 120.400 -0.001 0.000 2.449 132 D HA -0.027 4.593 4.640 -0.033 0.000 0.236 132 D C 0.666 176.972 176.300 0.011 0.000 1.149 132 D CA 0.928 54.926 54.000 -0.002 0.000 0.878 132 D CB -0.328 40.466 40.800 -0.010 0.000 1.198 132 D HN 0.340 nan 8.370 nan 0.000 0.446 133 N N -0.094 118.608 118.700 0.004 0.000 2.741 133 N HA -0.211 4.509 4.740 -0.033 0.000 0.251 133 N C 0.572 176.103 175.510 0.035 0.000 1.112 133 N CA 1.210 54.265 53.050 0.009 0.000 0.750 133 N CB -1.622 36.867 38.487 0.003 0.000 1.119 133 N HN 0.388 nan 8.380 nan 0.000 0.561 134 S N -1.814 113.927 115.700 0.070 0.000 2.502 134 S HA 0.271 4.721 4.470 -0.033 0.000 0.215 134 S C 0.573 175.225 174.600 0.086 0.000 1.009 134 S CA -0.343 57.938 58.200 0.135 0.000 0.908 134 S CB 0.696 64.067 63.200 0.285 0.000 0.801 134 S HN 0.292 nan 8.310 nan 0.000 0.505 135 L N 1.742 122.987 121.223 0.037 0.000 2.322 135 L HA 0.596 4.916 4.340 -0.033 0.000 0.279 135 L C 1.381 178.230 176.870 -0.036 0.000 1.036 135 L CA -0.911 53.910 54.840 -0.032 0.000 0.807 135 L CB 1.515 43.562 42.059 -0.019 0.000 1.226 135 L HN 0.060 nan 8.230 nan 0.000 0.433 136 R N 2.420 122.875 120.500 -0.075 0.000 2.093 136 R HA 0.128 4.448 4.340 -0.033 0.000 0.224 136 R C -0.108 176.197 176.300 0.010 0.000 1.101 136 R CA 1.209 57.282 56.100 -0.044 0.000 0.979 136 R CB 0.209 30.453 30.300 -0.092 0.000 0.877 136 R HN 0.639 nan 8.270 nan 0.000 0.441 137 M N -0.789 118.817 119.600 0.011 0.000 2.414 137 M HA 0.411 4.871 4.480 -0.033 0.000 0.287 137 M C -1.998 174.345 176.300 0.072 0.000 1.181 137 M CA -0.638 54.712 55.300 0.083 0.000 0.933 137 M CB 2.441 35.110 32.600 0.115 0.000 1.732 137 M HN -0.208 nan 8.290 nan 0.000 0.486 138 V N 4.145 124.133 119.914 0.124 0.000 2.487 138 V HA 0.559 4.659 4.120 -0.033 0.000 0.298 138 V C -0.909 175.302 176.094 0.195 0.000 1.028 138 V CA -0.521 61.828 62.300 0.083 0.000 0.860 138 V CB 1.921 33.681 31.823 -0.105 0.000 0.991 138 V HN 0.857 nan 8.190 nan 0.000 0.427 139 Q N 3.690 123.502 119.800 0.021 0.000 2.312 139 Q HA 0.708 5.028 4.340 -0.033 0.000 0.263 139 Q C -1.218 174.592 176.000 -0.316 0.000 0.995 139 Q CA -0.741 54.874 55.803 -0.312 0.000 0.853 139 Q CB 2.833 31.128 28.738 -0.738 0.000 1.300 139 Q HN 0.569 nan 8.270 nan 0.000 0.448 140 L N 3.363 124.391 121.223 -0.326 0.000 2.492 140 L HA 0.451 4.771 4.340 -0.033 0.000 0.258 140 L C -1.972 174.875 176.870 -0.039 0.000 1.028 140 L CA -0.208 54.593 54.840 -0.064 0.000 0.900 140 L CB 0.658 42.890 42.059 0.287 0.000 1.191 140 L HN 0.405 nan 8.230 nan 0.000 0.459 141 F N 4.975 124.915 119.950 -0.016 0.000 2.404 141 F HA 0.510 5.014 4.527 -0.038 0.000 0.354 141 F C 0.206 176.018 175.800 0.021 0.000 1.122 141 F CA -1.262 56.654 58.000 -0.140 0.000 1.080 141 F CB 0.589 39.595 39.000 0.009 0.000 1.131 141 F HN 0.327 nan 8.300 nan 0.000 0.471 142 F N 1.933 122.024 119.950 0.234 0.000 2.969 142 F HA -0.206 4.300 4.527 -0.035 0.000 0.273 142 F C -1.933 173.944 175.800 0.128 0.000 0.986 142 F CA -0.955 57.139 58.000 0.157 0.000 0.926 142 F CB -2.155 36.925 39.000 0.134 0.000 0.887 142 F HN 0.208 nan 8.300 nan 0.000 0.816 143 P HA 0.041 nan 4.420 nan 0.000 0.269 143 P C 0.142 177.577 177.300 0.225 0.000 1.215 143 P CA -0.141 63.080 63.100 0.201 0.000 0.780 143 P CB 0.724 32.554 31.700 0.215 0.000 0.898 144 D N 3.381 123.815 120.400 0.056 0.000 2.570 144 D HA -0.054 4.566 4.640 -0.033 0.000 0.243 144 D C -1.039 175.124 176.300 -0.228 0.000 1.171 144 D CA -0.354 53.495 54.000 -0.251 0.000 0.879 144 D CB 0.115 40.627 40.800 -0.479 0.000 1.143 144 D HN 0.324 nan 8.370 nan 0.000 0.511 145 P HA -0.100 nan 4.420 nan 0.000 0.227 145 P C -0.175 176.899 177.300 -0.378 0.000 1.161 145 P CA 0.072 63.048 63.100 -0.206 0.000 0.788 145 P CB 0.080 31.657 31.700 -0.204 0.000 0.822 146 W N 0.157 121.179 121.300 -0.464 0.000 6.228 146 W HA -0.178 4.463 4.660 -0.032 0.000 0.430 146 W C 1.081 177.441 176.519 -0.265 0.000 1.759 146 W CA 0.066 57.204 57.345 -0.344 0.000 1.013 146 W CB -3.146 26.165 29.460 -0.248 0.000 2.940 146 W HN 0.324 nan 8.180 nan 0.000 1.326 147 H N -0.202 118.756 119.070 -0.188 0.000 2.387 147 H HA -0.093 4.443 4.556 -0.033 0.000 0.299 147 H C 1.335 176.688 175.328 0.042 0.000 1.099 147 H CA 1.253 57.148 56.048 -0.254 0.000 1.315 147 H CB 0.121 29.584 29.762 -0.499 0.000 1.380 147 H HN 0.134 nan 8.280 nan 0.000 0.513 148 K N 0.871 121.382 120.400 0.184 0.000 2.350 148 K HA 0.168 4.468 4.320 -0.033 0.000 0.279 148 K C 0.997 177.604 176.600 0.011 0.000 1.027 148 K CA 0.024 56.347 56.287 0.060 0.000 0.969 148 K CB 1.271 33.708 32.500 -0.104 0.000 0.954 148 K HN 0.196 nan 8.250 nan 0.000 0.474 149 A N 4.143 126.959 122.820 -0.007 0.000 1.940 149 A HA -0.237 4.063 4.320 -0.033 0.000 0.219 149 A C 2.003 179.531 177.584 -0.094 0.000 1.176 149 A CA 1.753 53.773 52.037 -0.029 0.000 0.631 149 A CB -0.506 18.483 19.000 -0.019 0.000 0.814 149 A HN 0.927 nan 8.150 nan 0.000 0.446 150 R N -1.070 119.321 120.500 -0.181 0.000 2.193 150 R HA -0.122 4.198 4.340 -0.033 0.000 0.229 150 R C 1.057 177.223 176.300 -0.224 0.000 1.110 150 R CA 1.932 57.892 56.100 -0.232 0.000 0.988 150 R CB -0.738 29.384 30.300 -0.297 0.000 0.871 150 R HN 0.722 nan 8.270 nan 0.000 0.458 151 H N 0.100 119.094 119.070 -0.126 0.000 2.549 151 H HA 0.104 4.640 4.556 -0.033 0.000 0.279 151 H C 1.081 176.219 175.328 -0.318 0.000 1.018 151 H CA 0.043 55.922 56.048 -0.282 0.000 1.175 151 H CB 0.277 29.920 29.762 -0.198 0.000 1.485 151 H HN 0.543 nan 8.280 nan 0.000 0.543 152 N N 1.257 119.893 118.700 -0.107 0.000 2.205 152 N HA -0.192 4.528 4.740 -0.033 0.000 0.186 152 N C 1.386 176.762 175.510 -0.223 0.000 1.015 152 N CA 1.149 54.102 53.050 -0.161 0.000 0.862 152 N CB 0.047 38.448 38.487 -0.143 0.000 0.986 152 N HN 0.031 nan 8.380 nan 0.000 0.429 153 K N 0.214 120.494 120.400 -0.200 0.000 2.439 153 K HA 0.061 4.361 4.320 -0.033 0.000 0.197 153 K C 1.558 178.012 176.600 -0.243 0.000 1.041 153 K CA 0.382 56.564 56.287 -0.174 0.000 0.970 153 K CB -0.007 32.417 32.500 -0.126 0.000 0.773 153 K HN 0.459 nan 8.250 nan 0.000 0.479 154 R N 0.638 120.869 120.500 -0.447 0.000 2.236 154 R HA 0.040 4.360 4.340 -0.033 0.000 0.208 154 R C 0.474 176.557 176.300 -0.361 0.000 1.036 154 R CA 0.151 55.862 56.100 -0.649 0.000 1.001 154 R CB 0.032 29.378 30.300 -1.590 0.000 0.896 154 R HN 0.063 nan 8.270 nan 0.000 0.464 155 R N 1.219 121.595 120.500 -0.206 0.000 2.489 155 R HA -0.001 4.319 4.340 -0.033 0.000 0.287 155 R C 1.289 177.634 176.300 0.075 0.000 1.053 155 R CA -0.034 56.070 56.100 0.006 0.000 1.036 155 R CB 0.550 30.688 30.300 -0.270 0.000 0.966 155 R HN 0.153 nan 8.270 nan 0.000 0.432 156 I N 2.968 123.609 120.570 0.118 0.000 2.394 156 I HA -0.135 4.015 4.170 -0.033 0.000 0.251 156 I C 0.185 176.244 176.117 -0.097 0.000 1.136 156 I CA 0.865 62.075 61.300 -0.151 0.000 1.425 156 I CB 0.536 38.314 38.000 -0.370 0.000 1.079 156 I HN 0.269 nan 8.210 nan 0.000 0.425 157 V N 4.362 124.446 119.914 0.283 0.000 2.381 157 V HA 0.140 4.240 4.120 -0.033 0.000 0.257 157 V C -0.237 176.120 176.094 0.439 0.000 1.057 157 V CA 0.127 62.688 62.300 0.434 0.000 1.013 157 V CB 0.025 32.071 31.823 0.372 0.000 1.069 157 V HN 0.298 nan 8.190 nan 0.000 0.484 158 Q N 2.735 122.767 119.800 0.386 0.000 2.544 158 Q HA 0.454 4.774 4.340 -0.033 0.000 0.291 158 Q C 0.903 177.057 176.000 0.256 0.000 1.068 158 Q CA -0.795 55.189 55.803 0.301 0.000 0.785 158 Q CB 2.156 31.045 28.738 0.250 0.000 1.481 158 Q HN 0.236 nan 8.270 nan 0.000 0.430 159 V N 1.454 121.472 119.914 0.172 0.000 2.252 159 V HA -0.219 3.881 4.120 -0.033 0.000 0.249 159 V C -1.003 175.186 176.094 0.159 0.000 1.056 159 V CA 2.378 64.762 62.300 0.139 0.000 1.022 159 V CB -1.414 30.466 31.823 0.095 0.000 0.641 159 V HN 0.611 nan 8.190 nan 0.000 0.445 160 P HA -0.185 nan 4.420 nan 0.000 0.215 160 P C 1.739 179.149 177.300 0.183 0.000 1.153 160 P CA 1.473 64.669 63.100 0.159 0.000 0.853 160 P CB -0.153 31.645 31.700 0.165 0.000 0.788 161 F N 0.886 120.895 119.950 0.098 0.000 2.134 161 F HA -0.139 4.367 4.527 -0.035 0.000 0.299 161 F C 2.164 178.011 175.800 0.079 0.000 1.097 161 F CA 1.578 59.626 58.000 0.079 0.000 1.264 161 F CB -0.930 38.138 39.000 0.114 0.000 1.001 161 F HN -0.140 nan 8.300 nan 0.000 0.479 162 A N 0.152 123.045 122.820 0.121 0.000 1.933 162 A HA -0.154 4.146 4.320 -0.033 0.000 0.218 162 A C 2.167 179.813 177.584 0.104 0.000 1.175 162 A CA 1.671 53.784 52.037 0.127 0.000 0.628 162 A CB -0.730 18.440 19.000 0.283 0.000 0.814 162 A HN 0.466 nan 8.150 nan 0.000 0.444 163 E N -0.505 119.733 120.200 0.062 0.000 2.077 163 E HA -0.180 4.150 4.350 -0.033 0.000 0.193 163 E C 1.992 178.528 176.600 -0.107 0.000 0.989 163 E CA 1.243 57.635 56.400 -0.014 0.000 0.800 163 E CB -0.436 29.272 29.700 0.013 0.000 0.746 163 E HN 0.536 nan 8.360 nan 0.000 0.452 164 L N 0.835 121.967 121.223 -0.153 0.000 2.017 164 L HA -0.146 4.174 4.340 -0.033 0.000 0.208 164 L C 2.345 179.024 176.870 -0.319 0.000 1.073 164 L CA 1.338 56.037 54.840 -0.234 0.000 0.745 164 L CB -0.604 41.274 42.059 -0.303 0.000 0.894 164 L HN -0.117 nan 8.230 nan 0.000 0.432 165 V N 0.026 119.644 119.914 -0.493 0.000 2.332 165 V HA -0.349 3.751 4.120 -0.033 0.000 0.248 165 V C 2.692 178.615 176.094 -0.285 0.000 1.055 165 V CA 2.216 64.193 62.300 -0.538 0.000 1.038 165 V CB -0.734 30.483 31.823 -1.010 0.000 0.651 165 V HN 0.550 nan 8.190 nan 0.000 0.450 166 K N 0.669 120.956 120.400 -0.189 0.000 2.063 166 K HA -0.211 4.089 4.320 -0.033 0.000 0.208 166 K C 2.335 178.824 176.600 -0.185 0.000 1.048 166 K CA 1.824 57.971 56.287 -0.233 0.000 0.928 166 K CB -0.280 31.887 32.500 -0.554 0.000 0.713 166 K HN 0.628 nan 8.250 nan 0.000 0.442 167 S N 0.110 115.714 115.700 -0.160 0.000 2.442 167 S HA -0.057 4.393 4.470 -0.033 0.000 0.236 167 S C 1.376 175.929 174.600 -0.079 0.000 1.007 167 S CA 0.751 58.886 58.200 -0.108 0.000 0.965 167 S CB -0.034 63.115 63.200 -0.085 0.000 0.773 167 S HN 0.195 nan 8.310 nan 0.000 0.504 168 K N 0.685 121.030 120.400 -0.091 0.000 2.361 168 K HA 0.394 4.694 4.320 -0.033 0.000 0.194 168 K C 0.346 176.931 176.600 -0.025 0.000 1.032 168 K CA -0.050 56.208 56.287 -0.048 0.000 1.048 168 K CB -0.225 32.241 32.500 -0.057 0.000 0.842 168 K HN 0.434 nan 8.250 nan 0.000 0.526 169 L N 3.110 124.308 121.223 -0.041 0.000 2.371 169 L HA 0.110 4.430 4.340 -0.033 0.000 0.272 169 L C 0.951 177.819 176.870 -0.004 0.000 1.124 169 L CA -0.489 54.346 54.840 -0.008 0.000 0.816 169 L CB 0.744 42.816 42.059 0.021 0.000 1.129 169 L HN 0.162 nan 8.230 nan 0.000 0.448 170 Q N 2.697 122.502 119.800 0.007 0.000 2.454 170 Q HA 0.313 4.633 4.340 -0.033 0.000 0.247 170 Q C -0.625 175.381 176.000 0.010 0.000 1.028 170 Q CA -0.633 55.173 55.803 0.006 0.000 0.910 170 Q CB 0.693 29.435 28.738 0.006 0.000 1.276 170 Q HN 0.473 nan 8.270 nan 0.000 0.489 171 L N 1.600 122.826 121.223 0.005 0.000 2.490 171 L HA 0.099 4.420 4.340 -0.033 0.000 0.274 171 L C 1.341 178.225 176.870 0.022 0.000 1.201 171 L CA 1.386 56.232 54.840 0.010 0.000 0.869 171 L CB -0.017 42.045 42.059 0.004 0.000 1.123 171 L HN 1.165 nan 8.230 nan 0.000 0.484 172 G N 2.065 110.887 108.800 0.038 0.000 2.225 172 G HA2 -0.225 3.715 3.960 -0.033 0.000 0.254 172 G HA3 -0.225 3.715 3.960 -0.033 0.000 0.254 172 G C 0.598 175.534 174.900 0.059 0.000 0.988 172 G CA -0.110 45.016 45.100 0.044 0.000 0.625 172 G HN 1.023 nan 8.290 nan 0.000 0.527 173 G N -0.830 108.007 108.800 0.063 0.000 2.594 173 G HA2 0.565 4.505 3.960 -0.033 0.000 0.243 173 G HA3 0.565 4.505 3.960 -0.033 0.000 0.243 173 G C -0.242 174.745 174.900 0.144 0.000 1.229 173 G CA 0.456 45.604 45.100 0.080 0.000 0.843 173 G HN 1.063 nan 8.290 nan 0.000 0.578 174 V N 1.420 121.436 119.914 0.170 0.000 2.656 174 V HA 0.408 4.508 4.120 -0.033 0.000 0.307 174 V C -1.011 175.293 176.094 0.349 0.000 1.051 174 V CA -0.820 61.628 62.300 0.246 0.000 0.893 174 V CB 1.774 33.707 31.823 0.185 0.000 0.999 174 V HN 0.624 nan 8.190 nan 0.000 0.426 175 F N 4.949 125.023 119.950 0.207 0.000 2.385 175 F HA 0.487 4.993 4.527 -0.035 0.000 0.360 175 F C -0.195 175.740 175.800 0.225 0.000 1.122 175 F CA -0.938 57.160 58.000 0.164 0.000 1.090 175 F CB 0.359 39.408 39.000 0.082 0.000 1.150 175 F HN 0.653 nan 8.300 nan 0.000 0.472 176 H N 8.510 127.758 119.070 0.296 0.000 2.587 176 H HA 0.544 5.080 4.556 -0.033 0.000 0.325 176 H C -0.910 174.475 175.328 0.094 0.000 1.012 176 H CA -0.958 55.182 56.048 0.154 0.000 1.213 176 H CB 1.242 31.173 29.762 0.281 0.000 1.431 176 H HN 0.724 nan 8.280 nan 0.000 0.492 177 M N 3.750 123.394 119.600 0.073 0.000 2.662 177 M HA 0.815 5.275 4.480 -0.033 0.000 0.310 177 M C -1.817 174.496 176.300 0.022 0.000 1.204 177 M CA -1.068 54.194 55.300 -0.063 0.000 0.891 177 M CB 2.713 35.139 32.600 -0.291 0.000 1.732 177 M HN 0.504 nan 8.290 nan 0.000 0.467 178 A N 1.109 123.869 122.820 -0.101 0.000 2.486 178 A HA 0.865 5.165 4.320 -0.033 0.000 0.300 178 A C -1.007 176.277 177.584 -0.499 0.000 1.048 178 A CA -0.591 51.269 52.037 -0.294 0.000 0.696 178 A CB 2.181 20.851 19.000 -0.550 0.000 1.278 178 A HN 0.947 nan 8.150 nan 0.000 0.405 179 T N -0.265 114.139 114.554 -0.248 0.000 2.868 179 T HA 0.518 4.848 4.350 -0.033 0.000 0.306 179 T C -1.159 173.796 174.700 0.426 0.000 1.224 179 T CA 0.102 62.212 62.100 0.016 0.000 1.012 179 T CB 1.463 70.362 68.868 0.052 0.000 1.221 179 T HN 0.757 nan 8.240 nan 0.000 0.499 180 D N 0.976 121.767 120.400 0.652 0.000 2.424 180 D HA 0.092 4.712 4.640 -0.033 0.000 0.220 180 D C -0.065 176.651 176.300 0.693 0.000 1.150 180 D CA -0.318 54.089 54.000 0.678 0.000 0.831 180 D CB 0.110 41.225 40.800 0.525 0.000 0.981 180 D HN 0.443 nan 8.370 nan 0.000 0.500 181 W N 1.864 123.332 121.300 0.279 0.000 2.393 181 W HA 0.250 4.890 4.660 -0.034 0.000 0.315 181 W C 0.675 177.053 176.519 -0.235 0.000 1.009 181 W CA -0.737 56.668 57.345 0.099 0.000 1.313 181 W CB 1.500 31.105 29.460 0.242 0.000 1.269 181 W HN -0.057 nan 8.180 nan 0.000 0.420 182 E N 4.531 124.186 120.200 -0.908 0.000 2.085 182 E HA -0.198 4.132 4.350 -0.033 0.000 0.194 182 E C -0.924 175.278 176.600 -0.664 0.000 0.994 182 E CA 1.727 57.372 56.400 -1.258 0.000 0.801 182 E CB -0.280 28.769 29.700 -1.084 0.000 0.743 182 E HN 0.189 nan 8.360 nan 0.000 0.453 183 P HA -0.186 nan 4.420 nan 0.000 0.216 183 P C 0.864 178.235 177.300 0.119 0.000 1.150 183 P CA 1.069 64.055 63.100 -0.190 0.000 0.837 183 P CB -0.138 31.473 31.700 -0.149 0.000 0.786 184 Y N 0.668 121.032 120.300 0.107 0.000 2.220 184 Y HA -0.030 4.500 4.550 -0.034 0.000 0.291 184 Y C 2.370 178.333 175.900 0.106 0.000 1.129 184 Y CA 0.712 58.940 58.100 0.213 0.000 1.161 184 Y CB -1.264 37.392 38.460 0.326 0.000 0.997 184 Y HN -0.138 nan 8.280 nan 0.000 0.522 185 A N 0.342 123.167 122.820 0.009 0.000 1.892 185 A HA -0.200 4.100 4.320 -0.033 0.000 0.218 185 A C 2.173 179.801 177.584 0.072 0.000 1.188 185 A CA 1.952 53.926 52.037 -0.106 0.000 0.631 185 A CB -0.592 18.033 19.000 -0.624 0.000 0.822 185 A HN 0.446 nan 8.150 nan 0.000 0.447 186 E N -0.969 119.242 120.200 0.017 0.000 2.106 186 E HA -0.190 4.140 4.350 -0.033 0.000 0.192 186 E C 1.930 178.608 176.600 0.131 0.000 0.984 186 E CA 1.182 57.637 56.400 0.091 0.000 0.806 186 E CB -0.557 29.160 29.700 0.029 0.000 0.750 186 E HN 0.875 nan 8.360 nan 0.000 0.458 187 H N 0.437 119.575 119.070 0.113 0.000 2.321 187 H HA -0.044 4.492 4.556 -0.034 0.000 0.300 187 H C 2.170 177.574 175.328 0.127 0.000 1.087 187 H CA 1.448 57.583 56.048 0.146 0.000 1.319 187 H CB 0.039 29.944 29.762 0.238 0.000 1.379 187 H HN 0.098 nan 8.280 nan 0.000 0.501 188 M N 0.033 119.672 119.600 0.065 0.000 2.082 188 M HA -0.199 4.261 4.480 -0.033 0.000 0.258 188 M C 2.591 178.805 176.300 -0.142 0.000 1.069 188 M CA 1.344 56.591 55.300 -0.089 0.000 1.102 188 M CB -0.257 32.285 32.600 -0.096 0.000 1.336 188 M HN 0.237 nan 8.290 nan 0.000 0.404 189 L N 0.495 121.700 121.223 -0.030 0.000 2.046 189 L HA -0.177 4.143 4.340 -0.033 0.000 0.208 189 L C 2.230 179.059 176.870 -0.069 0.000 1.077 189 L CA 1.967 56.794 54.840 -0.021 0.000 0.747 189 L CB -0.703 41.346 42.059 -0.017 0.000 0.896 189 L HN 0.329 nan 8.230 nan 0.000 0.432 190 E N -0.967 119.188 120.200 -0.075 0.000 2.051 190 E HA -0.192 4.138 4.350 -0.033 0.000 0.192 190 E C 2.100 178.628 176.600 -0.120 0.000 0.991 190 E CA 1.706 58.064 56.400 -0.070 0.000 0.799 190 E CB -0.054 29.625 29.700 -0.036 0.000 0.748 190 E HN 0.385 nan 8.360 nan 0.000 0.449 191 V N 1.226 121.006 119.914 -0.224 0.000 2.255 191 V HA -0.317 3.783 4.120 -0.033 0.000 0.247 191 V C 2.518 178.502 176.094 -0.185 0.000 1.051 191 V CA 1.831 64.012 62.300 -0.199 0.000 1.018 191 V CB -0.410 31.262 31.823 -0.253 0.000 0.641 191 V HN 0.431 nan 8.190 nan 0.000 0.445 192 M N 0.643 120.033 119.600 -0.350 0.000 2.175 192 M HA -0.089 4.371 4.480 -0.033 0.000 0.264 192 M C 2.457 178.520 176.300 -0.395 0.000 1.063 192 M CA 2.112 57.019 55.300 -0.655 0.000 1.119 192 M CB -1.433 30.248 32.600 -1.532 0.000 1.377 192 M HN 0.646 nan 8.290 nan 0.000 0.415 193 S N -0.178 115.428 115.700 -0.158 0.000 2.481 193 S HA -0.052 4.398 4.470 -0.033 0.000 0.231 193 S C 1.831 176.460 174.600 0.047 0.000 0.996 193 S CA 1.117 59.351 58.200 0.056 0.000 0.942 193 S CB -0.685 62.566 63.200 0.084 0.000 0.768 193 S HN 0.551 nan 8.310 nan 0.000 0.520 194 S N 0.689 116.394 115.700 0.008 0.000 2.558 194 S HA 0.309 4.760 4.470 -0.033 0.000 0.217 194 S C 0.433 175.063 174.600 0.051 0.000 0.975 194 S CA -0.488 57.729 58.200 0.028 0.000 0.912 194 S CB -0.638 62.570 63.200 0.014 0.000 0.776 194 S HN 0.540 nan 8.310 nan 0.000 0.526 195 I N 2.877 123.494 120.570 0.079 0.000 2.307 195 I HA 0.281 4.431 4.170 -0.033 0.000 0.289 195 I C -0.334 175.849 176.117 0.111 0.000 1.021 195 I CA -0.752 60.614 61.300 0.111 0.000 1.224 195 I CB 1.057 39.182 38.000 0.207 0.000 1.376 195 I HN 0.035 nan 8.210 nan 0.000 0.470 196 D N 5.054 125.488 120.400 0.056 0.000 2.458 196 D HA 0.278 4.898 4.640 -0.033 0.000 0.243 196 D C 1.062 177.357 176.300 -0.007 0.000 1.146 196 D CA 1.523 55.546 54.000 0.038 0.000 0.877 196 D CB 0.845 41.656 40.800 0.020 0.000 1.176 196 D HN 0.820 nan 8.370 nan 0.000 0.461 197 G N 2.333 111.137 108.800 0.007 0.000 2.201 197 G HA2 -0.237 3.703 3.960 -0.033 0.000 0.212 197 G HA3 -0.237 3.703 3.960 -0.033 0.000 0.212 197 G C -0.250 174.614 174.900 -0.061 0.000 0.994 197 G CA -0.108 44.955 45.100 -0.063 0.000 0.644 197 G HN 0.456 nan 8.290 nan 0.000 0.508 198 Y N 1.038 121.399 120.300 0.102 0.000 2.341 198 Y HA 0.658 5.188 4.550 -0.034 0.000 0.337 198 Y C 0.432 176.492 175.900 0.267 0.000 1.014 198 Y CA -1.175 57.042 58.100 0.194 0.000 1.111 198 Y CB 1.688 40.238 38.460 0.150 0.000 1.194 198 Y HN 0.134 nan 8.280 nan 0.000 0.462 199 K N 3.569 124.237 120.400 0.448 0.000 2.307 199 K HA 0.287 4.587 4.320 -0.033 0.000 0.263 199 K C -0.603 176.027 176.600 0.051 0.000 0.973 199 K CA -0.761 55.667 56.287 0.234 0.000 0.846 199 K CB 0.718 33.288 32.500 0.118 0.000 1.100 199 K HN 0.587 nan 8.250 nan 0.000 0.438 200 N N 4.488 123.061 118.700 -0.211 0.000 2.468 200 N HA 0.020 4.740 4.740 -0.033 0.000 0.265 200 N C 0.585 175.828 175.510 -0.445 0.000 1.199 200 N CA 0.175 52.712 53.050 -0.854 0.000 0.928 200 N CB 0.637 38.684 38.487 -0.733 0.000 1.059 200 N HN 0.682 nan 8.380 nan 0.000 0.467 201 L N 1.121 122.075 121.223 -0.448 0.000 2.558 201 L HA 0.072 4.392 4.340 -0.033 0.000 0.225 201 L C 1.081 177.831 176.870 -0.201 0.000 1.128 201 L CA 0.072 54.774 54.840 -0.231 0.000 0.868 201 L CB -0.257 41.704 42.059 -0.162 0.000 1.006 201 L HN 0.424 nan 8.230 nan 0.000 0.454 202 S N 0.358 115.902 115.700 -0.261 0.000 2.516 202 S HA 0.003 4.453 4.470 -0.033 0.000 0.282 202 S C 1.199 175.724 174.600 -0.124 0.000 1.286 202 S CA -0.370 57.726 58.200 -0.172 0.000 1.066 202 S CB 0.695 63.777 63.200 -0.196 0.000 0.884 202 S HN 0.293 nan 8.310 nan 0.000 0.491 203 E N 2.675 122.827 120.200 -0.080 0.000 2.338 203 E HA -0.075 4.255 4.350 -0.033 0.000 0.197 203 E C 1.204 177.775 176.600 -0.048 0.000 1.007 203 E CA 1.067 57.433 56.400 -0.057 0.000 0.849 203 E CB 0.030 29.706 29.700 -0.040 0.000 0.774 203 E HN 0.777 nan 8.360 nan 0.000 0.506 204 S N 0.231 115.901 115.700 -0.050 0.000 2.575 204 S HA 0.112 4.562 4.470 -0.033 0.000 0.237 204 S C 0.311 174.871 174.600 -0.066 0.000 0.975 204 S CA -0.503 57.675 58.200 -0.037 0.000 0.960 204 S CB 0.109 63.306 63.200 -0.005 0.000 0.822 204 S HN 0.125 nan 8.310 nan 0.000 0.472 205 N N 1.751 120.391 118.700 -0.100 0.000 2.741 205 N HA -0.185 4.535 4.740 -0.033 0.000 0.251 205 N C -0.258 175.148 175.510 -0.174 0.000 1.112 205 N CA 1.816 54.794 53.050 -0.120 0.000 0.750 205 N CB -1.527 36.919 38.487 -0.068 0.000 1.119 205 N HN 0.834 nan 8.380 nan 0.000 0.561 206 D N -1.575 118.675 120.400 -0.250 0.000 2.957 206 D HA 0.124 4.744 4.640 -0.033 0.000 0.175 206 D C 0.009 175.943 176.300 -0.610 0.000 1.502 206 D CA 0.455 54.142 54.000 -0.521 0.000 1.524 206 D CB -0.174 40.240 40.800 -0.643 0.000 1.300 206 D HN 0.203 nan 8.370 nan 0.000 0.241 207 Y N 0.415 120.748 120.300 0.055 0.000 2.549 207 Y HA 0.612 5.142 4.550 -0.033 0.000 0.339 207 Y C 0.236 176.137 175.900 0.002 0.000 1.053 207 Y CA -1.573 56.571 58.100 0.074 0.000 1.105 207 Y CB 2.069 40.639 38.460 0.184 0.000 1.258 207 Y HN 0.142 nan 8.280 nan 0.000 0.478 208 V N -0.721 119.285 119.914 0.154 0.000 2.919 208 V HA 0.765 4.865 4.120 -0.033 0.000 0.316 208 V C -2.705 173.407 176.094 0.030 0.000 1.077 208 V CA -2.830 59.489 62.300 0.032 0.000 0.977 208 V CB 1.478 33.272 31.823 -0.049 0.000 1.039 208 V HN 0.604 nan 8.190 nan 0.000 0.441 209 P HA 0.192 nan 4.420 nan 0.000 0.272 209 P C -0.417 176.861 177.300 -0.036 0.000 1.223 209 P CA -0.462 62.615 63.100 -0.039 0.000 0.784 209 P CB 0.536 32.201 31.700 -0.058 0.000 0.923 210 R N 3.116 123.599 120.500 -0.029 0.000 2.480 210 R HA 0.099 4.419 4.340 -0.033 0.000 0.303 210 R C -1.771 174.516 176.300 -0.022 0.000 0.985 210 R CA -0.866 55.233 56.100 -0.002 0.000 1.051 210 R CB -0.318 29.988 30.300 0.011 0.000 0.935 210 R HN 0.413 nan 8.270 nan 0.000 0.410 211 P HA 0.129 nan 4.420 nan 0.000 0.278 211 P C -0.209 177.108 177.300 0.028 0.000 1.266 211 P CA -0.322 62.770 63.100 -0.013 0.000 0.807 211 P CB 1.068 32.740 31.700 -0.046 0.000 1.094 212 A N 1.206 124.042 122.820 0.026 0.000 2.024 212 A HA -0.163 4.137 4.320 -0.033 0.000 0.220 212 A C 1.981 179.606 177.584 0.068 0.000 1.164 212 A CA 2.120 54.178 52.037 0.035 0.000 0.643 212 A CB -1.639 17.377 19.000 0.027 0.000 0.806 212 A HN 0.658 nan 8.150 nan 0.000 0.451 213 S N -1.404 114.367 115.700 0.118 0.000 2.607 213 S HA 0.087 4.537 4.470 -0.033 0.000 0.224 213 S C 0.759 175.512 174.600 0.256 0.000 0.969 213 S CA 0.240 58.558 58.200 0.197 0.000 0.927 213 S CB -0.161 63.195 63.200 0.260 0.000 0.772 213 S HN 0.577 nan 8.310 nan 0.000 0.533 214 R N 1.719 122.299 120.500 0.134 0.000 2.513 214 R HA 0.517 4.837 4.340 -0.033 0.000 0.301 214 R C -3.342 172.921 176.300 -0.060 0.000 0.968 214 R CA -2.105 53.943 56.100 -0.087 0.000 0.872 214 R CB 1.351 31.365 30.300 -0.478 0.000 1.177 214 R HN 0.073 nan 8.270 nan 0.000 0.444 215 P HA 0.082 nan 4.420 nan 0.000 0.277 215 P C -0.624 176.674 177.300 -0.004 0.000 1.240 215 P CA -0.542 62.555 63.100 -0.005 0.000 0.798 215 P CB 0.798 32.509 31.700 0.017 0.000 0.979 216 V N 1.358 121.274 119.914 0.002 0.000 2.872 216 V HA 0.117 4.217 4.120 -0.033 0.000 0.307 216 V C 1.272 177.360 176.094 -0.010 0.000 1.072 216 V CA 0.127 62.436 62.300 0.015 0.000 1.148 216 V CB -0.067 31.759 31.823 0.005 0.000 0.954 216 V HN 0.781 nan 8.190 nan 0.000 0.490 217 T N 1.263 115.808 114.554 -0.015 0.000 2.849 217 T HA 0.252 4.582 4.350 -0.033 0.000 0.284 217 T C 1.107 175.719 174.700 -0.147 0.000 1.004 217 T CA -0.182 61.857 62.100 -0.102 0.000 1.021 217 T CB 0.836 69.602 68.868 -0.171 0.000 1.013 217 T HN 0.840 nan 8.240 nan 0.000 0.527 218 K N 0.176 120.402 120.400 -0.290 0.000 2.211 218 K HA -0.095 4.205 4.320 -0.033 0.000 0.204 218 K C 1.032 177.309 176.600 -0.539 0.000 1.047 218 K CA 1.565 57.561 56.287 -0.485 0.000 0.935 218 K CB -0.427 31.621 32.500 -0.754 0.000 0.728 218 K HN 0.673 nan 8.250 nan 0.000 0.452 219 F N 1.039 120.956 119.950 -0.055 0.000 2.678 219 F HA 0.298 4.807 4.527 -0.029 0.000 0.305 219 F C 1.074 176.855 175.800 -0.031 0.000 1.090 219 F CA -0.888 57.087 58.000 -0.042 0.000 1.272 219 F CB 0.446 39.414 39.000 -0.052 0.000 1.060 219 F HN 0.076 nan 8.300 nan 0.000 0.576 228 H N -0.768 118.132 119.070 -0.283 0.000 2.592 228 H HA 0.381 4.917 4.556 -0.034 0.000 0.279 228 H C 1.355 176.536 175.328 -0.245 0.000 1.089 228 H CA 0.461 56.386 56.048 -0.205 0.000 1.150 228 H CB 0.247 29.920 29.762 -0.148 0.000 1.575 228 H HN 2.137 nan 8.280 nan 0.000 0.547 229 G N 0.557 108.938 108.800 -0.698 0.000 2.157 229 G HA2 -0.245 3.696 3.960 -0.033 0.000 0.248 229 G HA3 -0.245 3.696 3.960 -0.033 0.000 0.248 229 G C -0.363 174.139 174.900 -0.664 0.000 0.979 229 G CA 0.244 44.970 45.100 -0.624 0.000 0.650 229 G HN 0.394 nan 8.290 nan 0.000 0.529 230 V N 0.627 119.922 119.914 -1.031 0.000 2.656 230 V HA 0.691 4.791 4.120 -0.033 0.000 0.307 230 V C -0.258 175.510 176.094 -0.542 0.000 1.051 230 V CA -1.051 60.977 62.300 -0.452 0.000 0.893 230 V CB 1.809 33.515 31.823 -0.195 0.000 0.999 230 V HN 0.270 nan 8.190 nan 0.000 0.426 231 W N 2.068 123.297 121.300 -0.118 0.000 2.417 231 W HA 0.498 5.137 4.660 -0.034 0.000 0.315 231 W C -0.843 175.643 176.519 -0.054 0.000 1.045 231 W CA -0.517 56.720 57.345 -0.181 0.000 1.221 231 W CB 2.119 31.334 29.460 -0.408 0.000 1.309 231 W HN 0.572 nan 8.180 nan 0.000 0.453 232 D N 2.604 123.128 120.400 0.206 0.000 2.217 232 D HA 0.505 5.125 4.640 -0.033 0.000 0.243 232 D C -0.870 175.614 176.300 0.306 0.000 1.054 232 D CA -0.248 53.897 54.000 0.242 0.000 0.838 232 D CB 1.812 42.740 40.800 0.213 0.000 1.162 232 D HN -0.045 nan 8.370 nan 0.000 0.472 233 L N 2.298 123.697 121.223 0.294 0.000 2.362 233 L HA 0.589 4.909 4.340 -0.033 0.000 0.275 233 L C -0.753 176.236 176.870 0.199 0.000 0.998 233 L CA -0.458 54.532 54.840 0.250 0.000 0.820 233 L CB 1.699 43.924 42.059 0.276 0.000 1.270 233 L HN 0.333 nan 8.230 nan 0.000 0.415 234 M N 3.651 123.283 119.600 0.054 0.000 2.165 234 M HA 0.558 5.018 4.480 -0.033 0.000 0.283 234 M C -1.917 174.331 176.300 -0.086 0.000 0.978 234 M CA -0.167 55.147 55.300 0.023 0.000 0.948 234 M CB 1.251 33.783 32.600 -0.114 0.000 1.599 234 M HN 0.403 nan 8.290 nan 0.000 0.450 235 F N 2.777 122.705 119.950 -0.036 0.000 2.507 235 F HA 0.409 4.915 4.527 -0.034 0.000 0.325 235 F C 0.079 175.977 175.800 0.164 0.000 1.116 235 F CA -0.664 57.342 58.000 0.011 0.000 0.930 235 F CB 1.808 40.709 39.000 -0.166 0.000 1.146 235 F HN 0.496 nan 8.300 nan 0.000 0.447 236 E N 2.880 123.263 120.200 0.304 0.000 2.242 236 E HA 0.379 4.709 4.350 -0.033 0.000 0.275 236 E C -0.615 176.178 176.600 0.321 0.000 1.002 236 E CA -1.084 55.474 56.400 0.262 0.000 0.841 236 E CB 1.774 31.552 29.700 0.131 0.000 1.109 236 E HN 0.573 nan 8.360 nan 0.000 0.394 237 R N 2.360 122.998 120.500 0.230 0.000 2.347 237 R HA 0.238 4.558 4.340 -0.033 0.000 0.304 237 R C -0.393 175.941 176.300 0.058 0.000 1.072 237 R CA -0.397 55.762 56.100 0.098 0.000 0.980 237 R CB 0.667 30.974 30.300 0.012 0.000 0.986 237 R HN 0.562 nan 8.270 nan 0.000 0.448 238 V N 0.479 120.414 119.914 0.035 0.000 3.074 238 V HA 0.520 4.620 4.120 -0.033 0.000 0.314 238 V C -0.461 175.630 176.094 -0.004 0.000 1.117 238 V CA -1.313 61.003 62.300 0.025 0.000 1.014 238 V CB 1.810 33.661 31.823 0.047 0.000 1.057 238 V HN 0.692 nan 8.190 nan 0.000 0.438 239 K N 1.820 122.219 120.400 -0.002 0.000 2.414 239 K HA 0.356 4.656 4.320 -0.033 0.000 0.272 239 K C -0.373 176.221 176.600 -0.009 0.000 0.993 239 K CA -0.177 56.103 56.287 -0.010 0.000 0.964 239 K CB 0.427 32.925 32.500 -0.004 0.000 0.925 239 K HN 0.571 nan 8.250 nan 0.000 0.487 240 L N 2.862 124.074 121.223 -0.018 0.000 2.525 240 L HA -0.065 4.255 4.340 -0.033 0.000 0.278 240 L C 0.888 177.758 176.870 -0.000 0.000 1.218 240 L CA 0.484 55.317 54.840 -0.012 0.000 0.878 240 L CB -0.067 41.982 42.059 -0.017 0.000 1.127 240 L HN 0.608 nan 8.230 nan 0.000 0.492 241 E N 0.000 120.204 120.200 0.007 0.000 2.725 241 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 241 E CA 0.000 56.407 56.400 0.011 0.000 0.976 241 E CB 0.000 29.711 29.700 0.018 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440