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 1xj5_1_D DATA FIRST_RESID 38 DATA SEQUENCE ACFSTVIPGW FSEXSPXWPG EAHSLKVEKV LFQGKSDYQD VIVFQSATYG DATA SEQUENCE KVLVLDGVIQ LTERDECAYQ EXITHLPLCS IPNPKKVLVI GGGDGGVLRE DATA SEQUENCE VARHASIEQI DXCEIDKXVV DVSKQFFPDV AIGYEDPRVN LVIGDGVAFL DATA SEQUENCE KNAAEGSYDA VIVDSSDPIG PAKELFEKPF FQSVARALRP GGVVCTQAES DATA SEQUENCE LWLHXDIIED IVSNCREIFK GSVNYAWTSV PTYPSGVIGF XLCSTEGPDV DATA SEQUENCE DFKHPLNPIX XXXXXXXGPL KFYNAEIHSA AFCLPSFAKK VIE 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.529 177.584 -0.092 0.000 1.274 38 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 38 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 39 C N 0.457 119.656 119.300 -0.169 0.000 2.396 39 C HA 0.487 4.946 4.460 -0.002 0.000 0.334 39 C C 0.732 175.897 174.990 0.291 0.000 1.313 39 C CA 0.252 59.296 59.018 0.044 0.000 1.719 39 C CB -2.142 25.616 27.740 0.030 0.000 1.893 39 C HN 0.626 nan 8.230 nan 0.000 0.589 40 F N 0.983 120.959 119.950 0.042 0.000 2.678 40 F HA 0.217 4.743 4.527 -0.002 0.000 0.291 40 F C 2.055 177.864 175.800 0.015 0.000 1.123 40 F CA 0.223 58.236 58.000 0.022 0.000 1.395 40 F CB -0.973 38.034 39.000 0.011 0.000 1.121 40 F HN 0.324 nan 8.300 nan 0.000 0.592 41 S N 0.496 116.326 115.700 0.217 0.000 3.806 41 S HA 0.206 4.675 4.470 -0.002 0.000 0.218 41 S C 0.325 174.930 174.600 0.008 0.000 1.146 41 S CA 0.125 58.384 58.200 0.098 0.000 1.030 41 S CB -0.701 62.565 63.200 0.110 0.000 1.617 41 S HN 0.209 nan 8.310 nan 0.000 0.487 42 T N 0.206 114.771 114.554 0.018 0.000 2.932 42 T HA 0.444 4.793 4.350 -0.002 0.000 0.318 42 T C 0.337 175.012 174.700 -0.042 0.000 1.265 42 T CA -0.249 61.840 62.100 -0.018 0.000 1.036 42 T CB 1.573 70.471 68.868 0.049 0.000 1.209 42 T HN 0.713 nan 8.240 nan 0.000 0.484 43 V N 2.046 121.915 119.914 -0.074 0.000 3.528 43 V HA 0.630 4.748 4.120 -0.002 0.000 0.294 43 V C 0.047 176.048 176.094 -0.155 0.000 1.404 43 V CA 0.096 62.336 62.300 -0.100 0.000 1.065 43 V CB -0.426 31.338 31.823 -0.098 0.000 0.904 43 V HN 0.683 nan 8.190 nan 0.000 0.435 44 I N 1.282 121.747 120.570 -0.175 0.000 2.571 44 I HA 0.493 4.662 4.170 -0.002 0.000 0.289 44 I C -2.802 173.222 176.117 -0.155 0.000 1.115 44 I CA -2.194 58.916 61.300 -0.317 0.000 1.045 44 I CB 2.749 40.290 38.000 -0.764 0.000 1.238 44 I HN -0.050 nan 8.210 nan 0.000 0.424 45 P HA 0.014 nan 4.420 nan 0.000 0.261 45 P C 0.826 178.251 177.300 0.208 0.000 1.173 45 P CA 0.781 63.899 63.100 0.030 0.000 0.760 45 P CB 0.420 32.123 31.700 0.006 0.000 0.783 46 G N 0.352 109.273 108.800 0.201 0.000 2.203 46 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.263 46 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.263 46 G C -0.592 174.502 174.900 0.324 0.000 1.012 46 G CA -0.331 44.907 45.100 0.231 0.000 0.749 46 G HN 0.366 nan 8.290 nan 0.000 0.512 47 W N -1.336 119.946 121.300 -0.030 0.000 2.902 47 W HA 0.758 5.417 4.660 -0.002 0.000 0.346 47 W C -0.248 176.247 176.519 -0.039 0.000 1.139 47 W CA -1.863 55.458 57.345 -0.040 0.000 1.139 47 W CB 0.790 30.235 29.460 -0.026 0.000 1.439 47 W HN 0.120 nan 8.180 nan 0.000 0.558 48 F N 1.879 121.853 119.950 0.040 0.000 2.420 48 F HA 0.682 5.208 4.527 -0.002 0.000 0.342 48 F C -0.231 175.649 175.800 0.134 0.000 1.113 48 F CA -0.638 57.345 58.000 -0.028 0.000 1.059 48 F CB 1.026 39.853 39.000 -0.290 0.000 1.128 48 F HN 0.051 nan 8.300 nan 0.000 0.475 49 S N 5.323 120.482 115.700 -0.902 0.000 2.478 49 S HA 0.273 4.741 4.470 -0.002 0.000 0.312 49 S C -0.461 173.597 174.600 -0.904 0.000 1.094 49 S CA -0.754 57.052 58.200 -0.657 0.000 1.081 49 S CB 1.381 64.433 63.200 -0.246 0.000 1.007 49 S HN 0.829 nan 8.310 nan 0.000 0.475 56 P HA 0.254 nan 4.420 nan 0.000 0.267 56 P C 1.149 178.461 177.300 0.020 0.000 1.200 56 P CA 1.772 64.858 63.100 -0.023 0.000 0.772 56 P CB 1.215 32.891 31.700 -0.040 0.000 0.855 57 G N 1.102 109.905 108.800 0.005 0.000 2.168 57 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.263 57 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.263 57 G C -0.041 174.871 174.900 0.020 0.000 0.977 57 G CA 0.717 45.820 45.100 0.005 0.000 0.659 57 G HN 0.919 nan 8.290 nan 0.000 0.533 58 E N -1.196 119.041 120.200 0.061 0.000 2.408 58 E HA 0.829 5.177 4.350 -0.002 0.000 0.275 58 E C -0.603 176.052 176.600 0.091 0.000 0.935 58 E CA -0.742 55.688 56.400 0.051 0.000 0.775 58 E CB 2.022 31.736 29.700 0.023 0.000 1.277 58 E HN 1.475 nan 8.360 nan 0.000 0.455 59 A N 1.589 124.428 122.820 0.032 0.000 2.566 59 A HA 0.456 4.775 4.320 -0.002 0.000 0.297 59 A C -1.856 175.767 177.584 0.064 0.000 1.059 59 A CA -0.653 51.407 52.037 0.037 0.000 0.691 59 A CB 1.149 20.167 19.000 0.031 0.000 1.282 59 A HN 0.721 nan 8.150 nan 0.000 0.401 60 H N 0.548 119.607 119.070 -0.019 0.000 2.458 60 H HA 0.656 5.211 4.556 -0.002 0.000 0.330 60 H C -0.384 174.941 175.328 -0.005 0.000 1.111 60 H CA -0.380 55.653 56.048 -0.026 0.000 1.245 60 H CB 1.702 31.432 29.762 -0.054 0.000 1.456 60 H HN 0.582 nan 8.280 nan 0.000 0.488 61 S N 3.307 119.116 115.700 0.181 0.000 2.536 61 S HA 0.472 4.941 4.470 -0.002 0.000 0.287 61 S C -0.864 173.943 174.600 0.346 0.000 1.101 61 S CA -0.793 57.548 58.200 0.236 0.000 0.950 61 S CB 1.355 64.710 63.200 0.259 0.000 1.056 61 S HN 0.361 nan 8.310 nan 0.000 0.481 62 L N 2.046 123.471 121.223 0.336 0.000 2.381 62 L HA 0.545 4.883 4.340 -0.002 0.000 0.268 62 L C -0.175 176.572 176.870 -0.205 0.000 0.997 62 L CA -0.885 54.030 54.840 0.126 0.000 0.818 62 L CB 1.939 44.161 42.059 0.272 0.000 1.310 62 L HN 0.522 nan 8.230 nan 0.000 0.416 63 K N 2.056 121.946 120.400 -0.851 0.000 2.383 63 K HA 0.303 4.622 4.320 -0.002 0.000 0.286 63 K C -0.871 175.437 176.600 -0.487 0.000 1.051 63 K CA -0.408 55.103 56.287 -1.293 0.000 0.974 63 K CB 0.864 32.534 32.500 -1.383 0.000 0.968 63 K HN 0.355 nan 8.250 nan 0.000 0.475 64 V N 5.005 124.668 119.914 -0.417 0.000 2.432 64 V HA 0.028 4.146 4.120 -0.002 0.000 0.271 64 V C 1.228 177.248 176.094 -0.123 0.000 1.046 64 V CA -0.114 62.024 62.300 -0.269 0.000 0.945 64 V CB 1.110 32.694 31.823 -0.399 0.000 0.992 64 V HN 0.979 nan 8.190 nan 0.000 0.471 65 E N 4.152 124.348 120.200 -0.007 0.000 2.075 65 E HA 0.109 4.458 4.350 -0.002 0.000 0.190 65 E C 0.770 177.379 176.600 0.016 0.000 0.969 65 E CA 0.561 56.961 56.400 -0.001 0.000 0.815 65 E CB 0.419 30.132 29.700 0.021 0.000 0.776 65 E HN 0.641 nan 8.360 nan 0.000 0.457 66 K N -0.223 120.209 120.400 0.053 0.000 2.569 66 K HA 0.248 4.566 4.320 -0.002 0.000 0.259 66 K C -1.832 174.815 176.600 0.078 0.000 0.932 66 K CA -0.631 55.683 56.287 0.045 0.000 0.833 66 K CB 2.094 34.616 32.500 0.036 0.000 1.340 66 K HN -0.080 nan 8.250 nan 0.000 0.429 67 V N 6.046 125.988 119.914 0.046 0.000 2.389 67 V HA 0.092 4.210 4.120 -0.002 0.000 0.264 67 V C 0.896 176.995 176.094 0.008 0.000 1.049 67 V CA -0.394 61.936 62.300 0.051 0.000 0.932 67 V CB 0.834 32.660 31.823 0.006 0.000 1.011 67 V HN 0.750 nan 8.190 nan 0.000 0.475 68 L N 4.939 126.135 121.223 -0.044 0.000 2.127 68 L HA 0.277 4.616 4.340 -0.002 0.000 0.203 68 L C 0.341 177.166 176.870 -0.075 0.000 1.080 68 L CA 1.489 56.270 54.840 -0.099 0.000 0.768 68 L CB -0.368 41.498 42.059 -0.321 0.000 0.924 68 L HN 0.614 nan 8.230 nan 0.000 0.444 69 F N -0.765 118.981 119.950 -0.341 0.000 2.581 69 F HA 0.565 5.091 4.527 -0.002 0.000 0.311 69 F C -0.652 175.090 175.800 -0.095 0.000 1.113 69 F CA -0.723 57.164 58.000 -0.188 0.000 0.935 69 F CB 1.360 40.186 39.000 -0.291 0.000 1.232 69 F HN -0.100 nan 8.300 nan 0.000 0.445 70 Q N 4.213 123.417 119.800 -0.994 0.000 2.269 70 Q HA 0.686 5.025 4.340 -0.002 0.000 0.263 70 Q C -1.330 174.089 176.000 -0.968 0.000 0.983 70 Q CA -0.632 54.752 55.803 -0.698 0.000 0.777 70 Q CB 2.075 30.617 28.738 -0.326 0.000 1.273 70 Q HN 1.082 nan 8.270 nan 0.000 0.440 71 G N 2.268 110.676 108.800 -0.654 0.000 2.660 71 G HA2 0.486 4.445 3.960 -0.002 0.000 0.290 71 G HA3 0.486 4.445 3.960 -0.002 0.000 0.290 71 G C -2.018 172.883 174.900 0.002 0.000 1.432 71 G CA -0.742 44.178 45.100 -0.300 0.000 0.807 71 G HN 0.409 nan 8.290 nan 0.000 0.485 72 K N 0.347 120.773 120.400 0.044 0.000 2.502 72 K HA 0.572 4.890 4.320 -0.002 0.000 0.254 72 K C 0.474 177.130 176.600 0.092 0.000 0.947 72 K CA -0.514 55.810 56.287 0.063 0.000 0.834 72 K CB 1.455 33.965 32.500 0.016 0.000 1.112 72 K HN 0.757 nan 8.250 nan 0.000 0.427 73 S N 2.085 117.859 115.700 0.123 0.000 2.607 73 S HA 0.199 4.668 4.470 -0.002 0.000 0.272 73 S C 0.448 175.093 174.600 0.076 0.000 1.166 73 S CA -0.350 57.929 58.200 0.133 0.000 1.021 73 S CB 0.582 63.899 63.200 0.196 0.000 1.113 73 S HN 0.619 nan 8.310 nan 0.000 0.531 74 D N -0.625 119.806 120.400 0.052 0.000 2.349 74 D HA 0.125 4.764 4.640 -0.002 0.000 0.224 74 D C 0.399 176.487 176.300 -0.353 0.000 1.029 74 D CA 0.747 54.652 54.000 -0.159 0.000 0.879 74 D CB -0.098 40.551 40.800 -0.252 0.000 0.906 74 D HN 0.589 nan 8.370 nan 0.000 0.528 75 Y N 0.249 120.562 120.300 0.022 0.000 2.652 75 Y HA 0.122 4.671 4.550 -0.002 0.000 0.275 75 Y C 1.188 177.099 175.900 0.018 0.000 1.133 75 Y CA -0.150 57.960 58.100 0.017 0.000 1.246 75 Y CB 0.780 39.249 38.460 0.015 0.000 1.334 75 Y HN -0.143 nan 8.280 nan 0.000 0.493 76 Q N -0.967 118.941 119.800 0.181 0.000 2.738 76 Q HA 0.239 4.578 4.340 -0.002 0.000 0.301 76 Q C -1.985 174.077 176.000 0.102 0.000 0.901 76 Q CA -0.936 54.937 55.803 0.118 0.000 0.756 76 Q CB 1.487 30.296 28.738 0.117 0.000 1.463 76 Q HN -0.077 nan 8.270 nan 0.000 0.432 77 D N 1.152 121.601 120.400 0.081 0.000 2.264 77 D HA 0.418 5.057 4.640 -0.002 0.000 0.250 77 D C -0.552 175.809 176.300 0.103 0.000 1.113 77 D CA -0.100 53.944 54.000 0.075 0.000 0.871 77 D CB 1.896 42.725 40.800 0.048 0.000 1.167 77 D HN 0.295 nan 8.370 nan 0.000 0.447 78 V N 3.726 123.727 119.914 0.145 0.000 2.495 78 V HA 0.534 4.653 4.120 -0.002 0.000 0.298 78 V C 0.304 176.532 176.094 0.224 0.000 1.031 78 V CA -0.687 61.743 62.300 0.217 0.000 0.871 78 V CB 1.726 33.764 31.823 0.358 0.000 0.988 78 V HN 0.393 nan 8.190 nan 0.000 0.432 79 I N 4.069 124.744 120.570 0.174 0.000 2.656 79 I HA 0.550 4.719 4.170 -0.002 0.000 0.292 79 I C -1.242 174.933 176.117 0.096 0.000 1.144 79 I CA -0.806 60.568 61.300 0.124 0.000 1.038 79 I CB 2.626 40.645 38.000 0.031 0.000 1.244 79 I HN 0.277 nan 8.210 nan 0.000 0.420 80 V N 6.249 126.201 119.914 0.063 0.000 2.482 80 V HA 0.501 4.620 4.120 -0.002 0.000 0.295 80 V C -0.831 175.194 176.094 -0.115 0.000 1.026 80 V CA -0.578 61.656 62.300 -0.110 0.000 0.856 80 V CB 1.413 33.017 31.823 -0.364 0.000 1.001 80 V HN 0.558 nan 8.190 nan 0.000 0.424 81 F N 2.266 122.124 119.950 -0.153 0.000 2.577 81 F HA 0.843 5.369 4.527 -0.002 0.000 0.318 81 F C -0.452 175.285 175.800 -0.104 0.000 1.065 81 F CA -1.512 56.405 58.000 -0.137 0.000 0.929 81 F CB 1.834 40.763 39.000 -0.118 0.000 1.237 81 F HN 0.410 nan 8.300 nan 0.000 0.468 82 Q N 2.707 122.593 119.800 0.144 0.000 2.337 82 Q HA 0.382 4.721 4.340 -0.002 0.000 0.255 82 Q C -0.297 175.849 176.000 0.244 0.000 0.997 82 Q CA -0.249 55.590 55.803 0.059 0.000 0.925 82 Q CB 0.853 29.610 28.738 0.033 0.000 1.212 82 Q HN 0.889 nan 8.270 nan 0.000 0.436 83 S N 2.837 118.637 115.700 0.168 0.000 2.632 83 S HA 0.572 5.041 4.470 -0.002 0.000 0.267 83 S C 0.886 175.555 174.600 0.115 0.000 1.276 83 S CA -0.194 58.179 58.200 0.289 0.000 0.998 83 S CB 1.337 64.701 63.200 0.273 0.000 0.953 83 S HN 0.748 nan 8.310 nan 0.000 0.547 84 A N 1.210 124.059 122.820 0.048 0.000 1.897 84 A HA 0.101 4.419 4.320 -0.002 0.000 0.215 84 A C 2.125 179.715 177.584 0.011 0.000 1.181 84 A CA 1.562 53.593 52.037 -0.011 0.000 0.620 84 A CB -1.165 17.776 19.000 -0.099 0.000 0.821 84 A HN 1.260 nan 8.150 nan 0.000 0.443 85 T N -6.465 108.125 114.554 0.061 0.000 3.043 85 T HA 0.284 4.633 4.350 -0.002 0.000 0.272 85 T C 0.503 175.171 174.700 -0.054 0.000 0.990 85 T CA -0.008 62.104 62.100 0.020 0.000 0.897 85 T CB -0.206 68.680 68.868 0.029 0.000 1.111 85 T HN 0.247 nan 8.240 nan 0.000 0.529 86 Y N 2.184 122.474 120.300 -0.016 0.000 2.636 86 Y HA 0.536 5.085 4.550 -0.002 0.000 0.260 86 Y C 1.646 177.528 175.900 -0.031 0.000 1.177 86 Y CA -0.234 57.854 58.100 -0.020 0.000 1.209 86 Y CB 0.433 38.886 38.460 -0.012 0.000 1.166 86 Y HN 0.574 nan 8.280 nan 0.000 0.531 87 G N 0.926 109.753 108.800 0.045 0.000 2.598 87 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.244 87 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.244 87 G C -0.328 174.557 174.900 -0.026 0.000 1.302 87 G CA -0.717 44.387 45.100 0.006 0.000 0.903 87 G HN 0.180 nan 8.290 nan 0.000 0.575 88 K N -0.624 119.738 120.400 -0.062 0.000 2.237 88 K HA 0.554 4.873 4.320 -0.002 0.000 0.270 88 K C -0.190 176.376 176.600 -0.057 0.000 1.015 88 K CA -0.412 55.775 56.287 -0.168 0.000 0.949 88 K CB 1.669 33.913 32.500 -0.426 0.000 0.976 88 K HN 0.443 nan 8.250 nan 0.000 0.472 89 V N 3.246 122.969 119.914 -0.318 0.000 2.656 89 V HA 0.274 4.393 4.120 -0.002 0.000 0.307 89 V C -1.036 174.928 176.094 -0.216 0.000 1.051 89 V CA -1.040 61.037 62.300 -0.371 0.000 0.893 89 V CB 1.719 32.958 31.823 -0.973 0.000 0.999 89 V HN 0.520 nan 8.190 nan 0.000 0.426 90 L N 6.252 127.417 121.223 -0.097 0.000 2.296 90 L HA 0.803 5.142 4.340 -0.002 0.000 0.286 90 L C -0.708 176.106 176.870 -0.093 0.000 1.023 90 L CA 0.053 54.844 54.840 -0.081 0.000 0.812 90 L CB 1.653 43.582 42.059 -0.218 0.000 1.223 90 L HN 0.450 nan 8.230 nan 0.000 0.421 91 V N 6.461 126.340 119.914 -0.058 0.000 2.483 91 V HA 0.489 4.608 4.120 -0.002 0.000 0.297 91 V C -0.376 175.741 176.094 0.038 0.000 1.027 91 V CA -0.576 61.709 62.300 -0.025 0.000 0.855 91 V CB 1.597 33.333 31.823 -0.145 0.000 0.995 91 V HN 0.613 nan 8.190 nan 0.000 0.424 92 L N 3.610 124.871 121.223 0.065 0.000 2.325 92 L HA 0.611 4.950 4.340 -0.002 0.000 0.281 92 L C 0.023 176.949 176.870 0.094 0.000 1.004 92 L CA -0.644 54.240 54.840 0.074 0.000 0.823 92 L CB 1.517 43.608 42.059 0.053 0.000 1.236 92 L HN 0.602 nan 8.230 nan 0.000 0.415 93 D N 3.312 123.767 120.400 0.092 0.000 2.708 93 D HA -0.197 4.442 4.640 -0.002 0.000 0.236 93 D C 1.214 177.588 176.300 0.123 0.000 1.146 93 D CA 1.593 55.645 54.000 0.087 0.000 0.662 93 D CB -0.613 40.225 40.800 0.063 0.000 1.059 93 D HN 1.117 nan 8.370 nan 0.000 0.428 94 G N -2.362 106.545 108.800 0.179 0.000 2.212 94 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.266 94 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.266 94 G C 0.408 175.557 174.900 0.416 0.000 0.978 94 G CA 0.365 45.649 45.100 0.306 0.000 0.632 94 G HN 0.631 nan 8.290 nan 0.000 0.537 95 V N 2.213 122.311 119.914 0.307 0.000 2.427 95 V HA 0.476 4.595 4.120 -0.002 0.000 0.286 95 V C 1.071 177.321 176.094 0.260 0.000 1.034 95 V CA -0.833 61.677 62.300 0.350 0.000 0.893 95 V CB 1.681 33.682 31.823 0.297 0.000 0.982 95 V HN 0.307 nan 8.190 nan 0.000 0.452 96 I N 4.028 124.778 120.570 0.301 0.000 2.581 96 I HA -0.005 4.164 4.170 -0.002 0.000 0.285 96 I C 1.194 177.406 176.117 0.158 0.000 1.129 96 I CA 0.253 61.679 61.300 0.209 0.000 1.397 96 I CB 0.843 38.998 38.000 0.258 0.000 1.399 96 I HN 0.717 nan 8.210 nan 0.000 0.537 97 Q N 6.036 125.878 119.800 0.069 0.000 2.250 97 Q HA 0.195 4.533 4.340 -0.002 0.000 0.200 97 Q C -0.583 175.433 176.000 0.026 0.000 0.941 97 Q CA 0.831 56.656 55.803 0.037 0.000 0.872 97 Q CB 0.425 29.140 28.738 -0.038 0.000 0.965 97 Q HN 0.659 nan 8.270 nan 0.000 0.480 98 L N -4.565 116.625 121.223 -0.055 0.000 2.947 98 L HA 0.694 5.032 4.340 -0.002 0.000 0.267 98 L C -1.158 175.648 176.870 -0.106 0.000 1.004 98 L CA -0.508 54.256 54.840 -0.127 0.000 0.937 98 L CB 1.478 43.419 42.059 -0.197 0.000 1.496 98 L HN -0.116 nan 8.230 nan 0.000 0.409 99 T N -3.429 111.088 114.554 -0.063 0.000 2.916 99 T HA 0.522 4.871 4.350 -0.002 0.000 0.305 99 T C 0.349 175.093 174.700 0.073 0.000 1.119 99 T CA -0.139 61.982 62.100 0.035 0.000 1.008 99 T CB 1.966 70.892 68.868 0.096 0.000 1.129 99 T HN 0.849 nan 8.240 nan 0.000 0.480 100 E N 0.691 120.973 120.200 0.136 0.000 2.118 100 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 100 E C 2.063 178.691 176.600 0.047 0.000 0.992 100 E CA 0.872 57.340 56.400 0.113 0.000 0.804 100 E CB -0.013 29.748 29.700 0.102 0.000 0.741 100 E HN 0.618 nan 8.360 nan 0.000 0.458 101 R N 1.065 121.585 120.500 0.034 0.000 2.148 101 R HA -0.130 4.208 4.340 -0.002 0.000 0.227 101 R C 0.878 177.168 176.300 -0.017 0.000 1.103 101 R CA 1.726 57.804 56.100 -0.037 0.000 0.983 101 R CB 0.236 30.412 30.300 -0.206 0.000 0.874 101 R HN 0.198 nan 8.270 nan 0.000 0.451 102 D N -1.150 119.257 120.400 0.012 0.000 2.562 102 D HA -0.096 4.543 4.640 -0.002 0.000 0.246 102 D C 0.763 177.003 176.300 -0.100 0.000 1.347 102 D CA -0.066 53.910 54.000 -0.040 0.000 0.800 102 D CB -0.225 40.560 40.800 -0.024 0.000 1.111 102 D HN 0.500 nan 8.370 nan 0.000 0.508 103 E N 0.775 120.937 120.200 -0.065 0.000 2.153 103 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 103 E C 1.930 178.503 176.600 -0.045 0.000 0.988 103 E CA 1.521 57.881 56.400 -0.067 0.000 0.811 103 E CB -0.821 28.854 29.700 -0.041 0.000 0.746 103 E HN 0.394 nan 8.360 nan 0.000 0.466 104 C N 1.242 120.520 119.300 -0.037 0.000 2.385 104 C HA -0.058 4.401 4.460 -0.002 0.000 0.275 104 C C 2.997 177.938 174.990 -0.081 0.000 1.207 104 C CA 0.929 59.941 59.018 -0.011 0.000 1.760 104 C CB -1.394 26.375 27.740 0.048 0.000 2.051 104 C HN 0.545 nan 8.230 nan 0.000 0.467 105 A N 0.067 122.718 122.820 -0.282 0.000 1.865 105 A HA -0.164 4.154 4.320 -0.002 0.000 0.217 105 A C 2.144 179.521 177.584 -0.345 0.000 1.191 105 A CA 2.062 53.648 52.037 -0.752 0.000 0.623 105 A CB -1.379 16.997 19.000 -1.041 0.000 0.826 105 A HN 0.824 nan 8.150 nan 0.000 0.444 106 Y N 0.483 120.620 120.300 -0.272 0.000 2.133 106 Y HA -0.211 4.338 4.550 -0.002 0.000 0.287 106 Y C 2.635 178.502 175.900 -0.055 0.000 1.134 106 Y CA 2.303 60.365 58.100 -0.064 0.000 1.133 106 Y CB -0.516 37.912 38.460 -0.053 0.000 0.987 106 Y HN 0.450 nan 8.280 nan 0.000 0.502 107 Q N 0.418 120.199 119.800 -0.032 0.000 2.124 107 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 107 Q C 0.732 176.565 176.000 -0.278 0.000 0.977 107 Q CA 1.213 56.926 55.803 -0.151 0.000 0.850 107 Q CB -0.153 28.557 28.738 -0.047 0.000 0.901 107 Q HN 0.567 nan 8.270 nan 0.000 0.429 111 T N -2.316 111.880 114.554 -0.597 0.000 2.983 111 T HA 0.058 4.406 4.350 -0.002 0.000 0.250 111 T C 1.703 176.141 174.700 -0.437 0.000 1.037 111 T CA 1.083 62.876 62.100 -0.512 0.000 1.142 111 T CB -0.436 68.101 68.868 -0.551 0.000 0.876 111 T HN 0.286 nan 8.240 nan 0.000 0.455 112 H N 1.107 120.005 119.070 -0.286 0.000 2.482 112 H HA 0.353 4.908 4.556 -0.002 0.000 0.286 112 H C 2.291 177.544 175.328 -0.125 0.000 1.017 112 H CA 0.347 56.205 56.048 -0.318 0.000 1.322 112 H CB -0.361 28.860 29.762 -0.902 0.000 1.426 112 H HN 0.303 nan 8.280 nan 0.000 0.546 113 L N 1.214 122.412 121.223 -0.041 0.000 2.012 113 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 113 L C -0.177 176.821 176.870 0.215 0.000 1.073 113 L CA 1.528 56.409 54.840 0.069 0.000 0.748 113 L CB -1.242 40.688 42.059 -0.216 0.000 0.891 113 L HN 0.293 nan 8.230 nan 0.000 0.431 114 P HA -0.126 nan 4.420 nan 0.000 0.216 114 P C 1.845 179.210 177.300 0.108 0.000 1.156 114 P CA 1.025 64.197 63.100 0.119 0.000 0.855 114 P CB 0.095 31.770 31.700 -0.041 0.000 0.786 115 L N 0.015 121.222 121.223 -0.027 0.000 2.131 115 L HA -0.094 4.245 4.340 -0.002 0.000 0.210 115 L C 2.507 179.365 176.870 -0.020 0.000 1.092 115 L CA 1.576 56.325 54.840 -0.152 0.000 0.759 115 L CB -1.533 40.223 42.059 -0.504 0.000 0.903 115 L HN 0.042 nan 8.230 nan 0.000 0.435 116 C N -1.768 117.622 119.300 0.152 0.000 2.576 116 C HA 0.087 4.545 4.460 -0.002 0.000 0.267 116 C C 2.429 177.499 174.990 0.134 0.000 1.364 116 C CA 0.334 59.466 59.018 0.189 0.000 1.723 116 C CB -1.153 26.738 27.740 0.251 0.000 1.778 116 C HN 0.437 nan 8.230 nan 0.000 0.572 117 S N 0.685 116.480 115.700 0.158 0.000 2.517 117 S HA 0.263 4.732 4.470 -0.002 0.000 0.214 117 S C 0.552 175.143 174.600 -0.014 0.000 0.991 117 S CA 0.063 58.320 58.200 0.096 0.000 0.906 117 S CB -0.043 63.294 63.200 0.229 0.000 0.789 117 S HN 0.732 nan 8.310 nan 0.000 0.513 118 I N 0.020 120.591 120.570 0.003 0.000 2.603 118 I HA 0.607 4.776 4.170 -0.002 0.000 0.300 118 I C -3.019 173.092 176.117 -0.009 0.000 1.017 118 I CA -3.012 58.272 61.300 -0.028 0.000 1.098 118 I CB 2.044 40.031 38.000 -0.022 0.000 1.279 118 I HN -0.247 nan 8.210 nan 0.000 0.437 119 P HA 0.128 nan 4.420 nan 0.000 0.281 119 P C -0.472 176.831 177.300 0.005 0.000 1.252 119 P CA -0.047 63.052 63.100 -0.002 0.000 0.778 119 P CB 0.838 32.531 31.700 -0.011 0.000 0.895 120 N N 1.313 120.023 118.700 0.018 0.000 2.705 120 N HA -0.125 4.614 4.740 -0.002 0.000 0.255 120 N C -2.015 173.505 175.510 0.017 0.000 1.008 120 N CA 0.169 53.232 53.050 0.021 0.000 0.742 120 N CB -0.913 37.583 38.487 0.014 0.000 0.906 120 N HN 0.383 nan 8.380 nan 0.000 0.541 121 P HA 0.009 nan 4.420 nan 0.000 0.268 121 P C -0.069 177.240 177.300 0.016 0.000 1.204 121 P CA 0.309 63.409 63.100 0.000 0.000 0.768 121 P CB 1.141 32.814 31.700 -0.045 0.000 0.842 122 K N 1.578 121.992 120.400 0.023 0.000 2.362 122 K HA 0.133 4.452 4.320 -0.002 0.000 0.203 122 K C 0.735 177.359 176.600 0.041 0.000 1.198 122 K CA 0.223 56.527 56.287 0.028 0.000 0.908 122 K CB 0.444 32.955 32.500 0.017 0.000 1.236 122 K HN 0.293 nan 8.250 nan 0.000 0.487 123 K N 1.966 122.399 120.400 0.055 0.000 2.307 123 K HA 0.364 4.682 4.320 -0.002 0.000 0.263 123 K C -1.445 175.289 176.600 0.223 0.000 0.973 123 K CA -0.379 55.969 56.287 0.102 0.000 0.846 123 K CB 1.641 34.144 32.500 0.006 0.000 1.100 123 K HN -0.184 nan 8.250 nan 0.000 0.438 124 V N 4.784 124.839 119.914 0.235 0.000 2.823 124 V HA 0.468 4.587 4.120 -0.002 0.000 0.312 124 V C -1.191 174.976 176.094 0.121 0.000 1.072 124 V CA -1.078 61.324 62.300 0.170 0.000 0.937 124 V CB 1.794 33.637 31.823 0.035 0.000 1.013 124 V HN 0.656 nan 8.190 nan 0.000 0.430 125 L N 5.028 126.173 121.223 -0.129 0.000 2.362 125 L HA 0.829 5.168 4.340 -0.002 0.000 0.275 125 L C -0.904 175.840 176.870 -0.210 0.000 0.998 125 L CA -0.128 54.531 54.840 -0.303 0.000 0.820 125 L CB 1.907 43.478 42.059 -0.813 0.000 1.270 125 L HN 0.427 nan 8.230 nan 0.000 0.415 126 V N 6.463 126.269 119.914 -0.180 0.000 2.540 126 V HA 0.561 4.680 4.120 -0.002 0.000 0.302 126 V C -0.216 175.788 176.094 -0.150 0.000 1.035 126 V CA -0.406 61.812 62.300 -0.137 0.000 0.873 126 V CB 1.771 33.529 31.823 -0.108 0.000 0.992 126 V HN 0.646 nan 8.190 nan 0.000 0.428 127 I N 3.647 124.153 120.570 -0.107 0.000 2.498 127 I HA 0.909 5.078 4.170 -0.002 0.000 0.290 127 I C 0.426 176.497 176.117 -0.076 0.000 1.032 127 I CA -0.236 61.001 61.300 -0.105 0.000 1.073 127 I CB 2.064 40.027 38.000 -0.061 0.000 1.251 127 I HN 0.856 nan 8.210 nan 0.000 0.426 128 G N 2.831 111.583 108.800 -0.079 0.000 2.352 128 G HA2 0.215 4.174 3.960 -0.002 0.000 0.302 128 G HA3 0.215 4.174 3.960 -0.002 0.000 0.302 128 G C 0.421 175.296 174.900 -0.042 0.000 1.370 128 G CA -0.347 44.720 45.100 -0.055 0.000 0.918 128 G HN 0.813 nan 8.290 nan 0.000 0.610 129 G N -0.270 108.512 108.800 -0.031 0.000 2.605 129 G HA2 0.363 4.321 3.960 -0.002 0.000 0.222 129 G HA3 0.363 4.321 3.960 -0.002 0.000 0.222 129 G C 1.656 176.552 174.900 -0.007 0.000 1.092 129 G CA 2.016 47.099 45.100 -0.028 0.000 0.730 129 G HN 2.586 nan 8.290 nan 0.000 0.588 130 G N 0.078 108.882 108.800 0.007 0.000 2.992 130 G HA2 0.067 4.025 3.960 -0.002 0.000 0.340 130 G HA3 0.067 4.025 3.960 -0.002 0.000 0.340 130 G C 0.148 175.063 174.900 0.026 0.000 1.539 130 G CA 0.833 45.954 45.100 0.036 0.000 0.997 130 G HN 1.264 nan 8.290 nan 0.000 0.561 131 D N -3.803 116.596 120.400 -0.002 0.000 2.284 131 D HA 0.373 5.012 4.640 -0.002 0.000 0.708 131 D C 1.726 177.893 176.300 -0.221 0.000 0.639 131 D CA 1.375 55.340 54.000 -0.057 0.000 1.234 131 D CB -0.708 40.000 40.800 -0.154 0.000 1.368 131 D HN 2.222 nan 8.370 nan 0.000 0.350 132 G N 0.212 108.717 108.800 -0.492 0.000 2.253 132 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.251 132 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.251 132 G C 1.385 176.093 174.900 -0.320 0.000 0.998 132 G CA 0.463 45.139 45.100 -0.707 0.000 0.621 132 G HN 0.897 nan 8.290 nan 0.000 0.524 133 G N 0.359 109.042 108.800 -0.196 0.000 2.421 133 G HA2 0.032 3.991 3.960 -0.002 0.000 0.216 133 G HA3 0.032 3.991 3.960 -0.002 0.000 0.216 133 G C 1.812 176.639 174.900 -0.121 0.000 1.171 133 G CA 2.231 47.262 45.100 -0.115 0.000 0.775 133 G HN 0.971 nan 8.290 nan 0.000 0.543 134 V N 0.947 120.783 119.914 -0.130 0.000 2.295 134 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 134 V C 2.937 178.941 176.094 -0.150 0.000 1.049 134 V CA 1.500 63.714 62.300 -0.144 0.000 1.024 134 V CB -0.456 31.296 31.823 -0.119 0.000 0.648 134 V HN 0.340 nan 8.190 nan 0.000 0.447 135 L N -0.366 120.751 121.223 -0.176 0.000 2.012 135 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 135 L C 2.750 179.557 176.870 -0.104 0.000 1.073 135 L CA 2.142 56.890 54.840 -0.153 0.000 0.748 135 L CB -0.665 41.254 42.059 -0.234 0.000 0.891 135 L HN 0.293 nan 8.230 nan 0.000 0.431 136 R N 0.064 120.493 120.500 -0.118 0.000 2.103 136 R HA -0.198 4.141 4.340 -0.002 0.000 0.242 136 R C 2.152 178.440 176.300 -0.020 0.000 1.142 136 R CA 1.537 57.599 56.100 -0.063 0.000 0.960 136 R CB -0.011 30.253 30.300 -0.061 0.000 0.858 136 R HN 0.305 nan 8.270 nan 0.000 0.439 137 E N -0.043 120.134 120.200 -0.039 0.000 2.107 137 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 137 E C 2.082 178.743 176.600 0.101 0.000 0.982 137 E CA 1.020 57.422 56.400 0.003 0.000 0.809 137 E CB -0.061 29.530 29.700 -0.181 0.000 0.756 137 E HN 0.231 nan 8.360 nan 0.000 0.459 138 V N 1.703 121.632 119.914 0.024 0.000 2.307 138 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 138 V C 2.383 178.578 176.094 0.168 0.000 1.045 138 V CA 1.735 64.090 62.300 0.091 0.000 1.024 138 V CB -0.914 30.899 31.823 -0.017 0.000 0.651 138 V HN 0.221 nan 8.190 nan 0.000 0.449 139 A N -0.285 122.582 122.820 0.077 0.000 2.234 139 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 139 A C 2.328 179.949 177.584 0.063 0.000 1.167 139 A CA 1.557 53.632 52.037 0.063 0.000 0.698 139 A CB -0.743 18.271 19.000 0.023 0.000 0.779 139 A HN 0.490 nan 8.150 nan 0.000 0.475 140 R N -0.473 120.073 120.500 0.076 0.000 2.280 140 R HA -0.046 4.293 4.340 -0.002 0.000 0.207 140 R C -0.249 175.961 176.300 -0.150 0.000 1.043 140 R CA 0.284 56.362 56.100 -0.037 0.000 1.006 140 R CB -0.143 30.126 30.300 -0.052 0.000 0.885 140 R HN 0.625 nan 8.270 nan 0.000 0.467 141 H N -0.346 118.734 119.070 0.016 0.000 2.705 141 H HA 0.136 4.691 4.556 -0.002 0.000 0.291 141 H C 0.745 176.076 175.328 0.004 0.000 1.085 141 H CA 0.170 56.221 56.048 0.005 0.000 1.357 141 H CB 1.817 31.590 29.762 0.018 0.000 1.419 141 H HN 0.213 nan 8.280 nan 0.000 0.462 142 A N 3.437 126.287 122.820 0.051 0.000 1.940 142 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 142 A C 2.409 180.024 177.584 0.052 0.000 1.176 142 A CA 1.893 53.952 52.037 0.037 0.000 0.631 142 A CB -0.455 18.551 19.000 0.010 0.000 0.814 142 A HN 0.714 nan 8.150 nan 0.000 0.446 143 S N -0.380 115.361 115.700 0.069 0.000 2.419 143 S HA 0.011 4.480 4.470 -0.002 0.000 0.233 143 S C 0.879 175.511 174.600 0.053 0.000 1.016 143 S CA 0.265 58.498 58.200 0.055 0.000 0.974 143 S CB -0.608 62.625 63.200 0.056 0.000 0.786 143 S HN 0.327 nan 8.310 nan 0.000 0.492 144 I N 2.690 123.303 120.570 0.072 0.000 2.775 144 I HA 0.083 4.252 4.170 -0.002 0.000 0.290 144 I C 1.251 177.395 176.117 0.046 0.000 1.203 144 I CA 0.676 62.010 61.300 0.057 0.000 1.433 144 I CB 0.118 38.160 38.000 0.070 0.000 1.354 144 I HN 0.438 nan 8.210 nan 0.000 0.579 145 E N 3.149 123.373 120.200 0.039 0.000 2.391 145 E HA 0.097 4.445 4.350 -0.002 0.000 0.206 145 E C 0.283 176.906 176.600 0.038 0.000 0.851 145 E CA 0.045 56.465 56.400 0.033 0.000 1.059 145 E CB 0.852 30.566 29.700 0.023 0.000 1.065 145 E HN 0.614 nan 8.360 nan 0.000 0.512 146 Q N 0.992 120.821 119.800 0.049 0.000 2.289 146 Q HA 0.430 4.769 4.340 -0.002 0.000 0.270 146 Q C -1.695 174.357 176.000 0.088 0.000 1.038 146 Q CA -0.387 55.454 55.803 0.064 0.000 0.812 146 Q CB 1.682 30.456 28.738 0.060 0.000 1.300 146 Q HN 0.046 nan 8.270 nan 0.000 0.427 147 I N 3.677 124.296 120.570 0.081 0.000 2.495 147 I HA 0.299 4.468 4.170 -0.002 0.000 0.277 147 I C -0.536 175.625 176.117 0.074 0.000 1.045 147 I CA -0.771 60.572 61.300 0.072 0.000 1.135 147 I CB 1.146 39.166 38.000 0.033 0.000 1.241 147 I HN 0.549 nan 8.210 nan 0.000 0.469 151 E N 3.628 123.760 120.200 -0.113 0.000 2.158 151 E HA 0.474 4.822 4.350 -0.002 0.000 0.271 151 E C 0.257 176.775 176.600 -0.136 0.000 0.911 151 E CA -0.541 55.797 56.400 -0.104 0.000 0.767 151 E CB 1.099 30.764 29.700 -0.058 0.000 1.120 151 E HN 0.656 nan 8.360 nan 0.000 0.405 152 I N 2.513 122.962 120.570 -0.203 0.000 2.500 152 I HA 0.018 4.186 4.170 -0.002 0.000 0.252 152 I C 0.168 176.023 176.117 -0.437 0.000 1.142 152 I CA 0.580 61.693 61.300 -0.313 0.000 1.451 152 I CB 0.469 38.209 38.000 -0.433 0.000 1.093 152 I HN 0.483 nan 8.210 nan 0.000 0.430 153 D N 2.193 122.362 120.400 -0.384 0.000 2.428 153 D HA 0.092 4.731 4.640 -0.002 0.000 0.221 153 D C -0.079 176.168 176.300 -0.089 0.000 1.123 153 D CA -0.203 53.649 54.000 -0.248 0.000 0.869 153 D CB 0.735 41.433 40.800 -0.171 0.000 1.032 153 D HN 0.073 nan 8.370 nan 0.000 0.506 157 V N 1.212 121.079 119.914 -0.078 0.000 2.287 157 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 157 V C 2.230 178.220 176.094 -0.174 0.000 1.053 157 V CA 2.734 64.929 62.300 -0.174 0.000 1.027 157 V CB -0.629 31.009 31.823 -0.308 0.000 0.646 157 V HN 0.588 nan 8.190 nan 0.000 0.447 158 D N 0.377 120.692 120.400 -0.141 0.000 2.087 158 D HA -0.143 4.496 4.640 -0.002 0.000 0.192 158 D C 2.248 178.482 176.300 -0.110 0.000 0.993 158 D CA 1.577 55.498 54.000 -0.132 0.000 0.828 158 D CB -0.508 40.224 40.800 -0.113 0.000 0.968 158 D HN 0.332 nan 8.370 nan 0.000 0.448 159 V N 1.183 121.024 119.914 -0.121 0.000 2.392 159 V HA -0.236 3.883 4.120 -0.002 0.000 0.249 159 V C 2.578 178.803 176.094 0.218 0.000 1.059 159 V CA 1.720 63.991 62.300 -0.047 0.000 1.051 159 V CB -0.517 31.172 31.823 -0.224 0.000 0.658 159 V HN 0.130 nan 8.190 nan 0.000 0.455 160 S N -0.678 115.121 115.700 0.165 0.000 2.356 160 S HA -0.201 4.268 4.470 -0.002 0.000 0.223 160 S C 2.004 176.782 174.600 0.296 0.000 1.032 160 S CA 1.444 59.818 58.200 0.290 0.000 1.005 160 S CB -0.270 63.046 63.200 0.194 0.000 0.867 160 S HN 0.572 nan 8.310 nan 0.000 0.449 161 K N 0.855 121.335 120.400 0.133 0.000 2.103 161 K HA -0.155 4.163 4.320 -0.002 0.000 0.207 161 K C 2.444 179.038 176.600 -0.009 0.000 1.048 161 K CA 1.248 57.579 56.287 0.072 0.000 0.930 161 K CB -0.156 32.312 32.500 -0.053 0.000 0.716 161 K HN 0.405 nan 8.250 nan 0.000 0.444 162 Q N -0.477 119.255 119.800 -0.114 0.000 2.137 162 Q HA -0.069 4.269 4.340 -0.002 0.000 0.198 162 Q C 1.280 176.988 176.000 -0.486 0.000 0.960 162 Q CA 1.200 56.785 55.803 -0.364 0.000 0.847 162 Q CB 0.227 28.591 28.738 -0.622 0.000 0.915 162 Q HN 0.219 nan 8.270 nan 0.000 0.448 163 F N -1.506 118.412 119.950 -0.053 0.000 2.717 163 F HA 0.213 4.739 4.527 -0.002 0.000 0.295 163 F C 0.082 175.603 175.800 -0.464 0.000 1.117 163 F CA -0.069 57.779 58.000 -0.252 0.000 1.361 163 F CB 0.724 39.520 39.000 -0.341 0.000 1.112 163 F HN -0.083 nan 8.300 nan 0.000 0.594 164 F N 0.640 120.666 119.950 0.127 0.000 2.438 164 F HA 0.380 4.906 4.527 -0.002 0.000 0.315 164 F C -1.920 173.907 175.800 0.045 0.000 1.258 164 F CA -2.482 55.563 58.000 0.075 0.000 1.180 164 F CB 0.155 39.194 39.000 0.066 0.000 1.412 164 F HN -0.186 nan 8.300 nan 0.000 0.544 165 P HA -0.203 nan 4.420 nan 0.000 0.217 165 P C 0.885 178.237 177.300 0.087 0.000 1.148 165 P CA 1.482 64.628 63.100 0.076 0.000 0.828 165 P CB 0.004 31.717 31.700 0.021 0.000 0.783 166 D N -1.396 119.065 120.400 0.102 0.000 2.392 166 D HA -0.094 4.545 4.640 -0.002 0.000 0.228 166 D C 1.143 177.488 176.300 0.075 0.000 1.003 166 D CA 0.749 54.799 54.000 0.084 0.000 0.917 166 D CB -0.543 40.312 40.800 0.091 0.000 0.890 166 D HN 0.234 nan 8.370 nan 0.000 0.532 167 V N -5.206 114.764 119.914 0.094 0.000 3.363 167 V HA 0.516 4.635 4.120 -0.002 0.000 0.270 167 V C 1.732 177.829 176.094 0.004 0.000 1.667 167 V CA 0.038 62.348 62.300 0.017 0.000 1.034 167 V CB -0.134 31.685 31.823 -0.007 0.000 0.857 167 V HN 0.112 nan 8.190 nan 0.000 0.410 168 A N 0.906 123.804 122.820 0.130 0.000 2.066 168 A HA 0.136 4.455 4.320 -0.002 0.000 0.218 168 A C 1.975 179.661 177.584 0.169 0.000 1.157 168 A CA 1.667 53.856 52.037 0.254 0.000 0.670 168 A CB -0.408 18.718 19.000 0.210 0.000 0.804 168 A HN 0.618 nan 8.150 nan 0.000 0.453 169 I N -0.247 120.365 120.570 0.070 0.000 2.335 169 I HA -0.199 3.970 4.170 -0.002 0.000 0.251 169 I C 2.222 178.343 176.117 0.005 0.000 1.129 169 I CA 1.418 62.742 61.300 0.040 0.000 1.402 169 I CB -0.244 37.769 38.000 0.022 0.000 1.069 169 I HN 0.339 nan 8.210 nan 0.000 0.424 170 G N -0.462 108.291 108.800 -0.079 0.000 2.448 170 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.219 170 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.219 170 G C 1.195 176.013 174.900 -0.137 0.000 1.127 170 G CA 0.456 45.471 45.100 -0.143 0.000 0.766 170 G HN 0.423 nan 8.290 nan 0.000 0.552 171 Y N 0.756 121.056 120.300 -0.001 0.000 2.439 171 Y HA 0.081 4.630 4.550 -0.002 0.000 0.292 171 Y C 2.446 178.345 175.900 -0.001 0.000 1.130 171 Y CA 0.863 58.960 58.100 -0.005 0.000 1.254 171 Y CB 0.146 38.601 38.460 -0.008 0.000 1.000 171 Y HN 0.328 nan 8.280 nan 0.000 0.554 172 E N -0.288 119.993 120.200 0.135 0.000 2.489 172 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 172 E C 0.219 176.851 176.600 0.052 0.000 1.057 172 E CA -0.109 56.341 56.400 0.083 0.000 0.866 172 E CB 0.114 29.853 29.700 0.065 0.000 0.916 172 E HN 0.270 nan 8.360 nan 0.000 0.500 173 D N 1.040 121.466 120.400 0.043 0.000 2.382 173 D HA -0.001 4.637 4.640 -0.002 0.000 0.245 173 D C -1.646 174.676 176.300 0.037 0.000 1.120 173 D CA -1.827 52.191 54.000 0.030 0.000 0.890 173 D CB 1.415 42.227 40.800 0.020 0.000 1.201 173 D HN -0.161 nan 8.370 nan 0.000 0.433 174 P HA -0.057 nan 4.420 nan 0.000 0.218 174 P C 0.807 178.128 177.300 0.035 0.000 1.148 174 P CA 1.062 64.181 63.100 0.031 0.000 0.822 174 P CB 0.224 31.939 31.700 0.025 0.000 0.784 175 R N -1.072 119.449 120.500 0.035 0.000 2.313 175 R HA 0.111 4.450 4.340 -0.002 0.000 0.199 175 R C 0.045 176.373 176.300 0.048 0.000 0.958 175 R CA 0.017 56.141 56.100 0.040 0.000 1.047 175 R CB -0.144 30.179 30.300 0.039 0.000 0.955 175 R HN 0.080 nan 8.270 nan 0.000 0.481 176 V N 2.237 122.181 119.914 0.049 0.000 2.432 176 V HA 0.046 4.165 4.120 -0.002 0.000 0.271 176 V C -0.174 175.960 176.094 0.066 0.000 1.046 176 V CA -0.575 61.760 62.300 0.058 0.000 0.945 176 V CB 1.119 32.982 31.823 0.067 0.000 0.992 176 V HN 0.153 nan 8.190 nan 0.000 0.471 177 N N 4.750 123.491 118.700 0.069 0.000 2.707 177 N HA 0.288 5.027 4.740 -0.002 0.000 0.235 177 N C -0.915 174.631 175.510 0.059 0.000 1.028 177 N CA -0.539 52.556 53.050 0.075 0.000 0.906 177 N CB 0.941 39.491 38.487 0.104 0.000 1.131 177 N HN 0.570 nan 8.380 nan 0.000 0.509 178 L N 4.352 125.608 121.223 0.056 0.000 2.361 178 L HA 0.458 4.797 4.340 -0.002 0.000 0.278 178 L C -1.107 175.773 176.870 0.017 0.000 1.113 178 L CA -0.144 54.718 54.840 0.036 0.000 0.849 178 L CB 0.709 42.789 42.059 0.036 0.000 1.155 178 L HN 0.248 nan 8.230 nan 0.000 0.452 179 V N 6.931 126.837 119.914 -0.015 0.000 2.409 179 V HA 0.403 4.522 4.120 -0.002 0.000 0.291 179 V C -0.050 176.031 176.094 -0.022 0.000 1.020 179 V CA -0.656 61.649 62.300 0.007 0.000 0.848 179 V CB 1.649 33.489 31.823 0.028 0.000 0.990 179 V HN 0.502 nan 8.190 nan 0.000 0.430 180 I N 4.940 125.509 120.570 -0.000 0.000 2.287 180 I HA 0.757 4.925 4.170 -0.002 0.000 0.290 180 I C 0.736 176.858 176.117 0.008 0.000 1.069 180 I CA 0.480 61.769 61.300 -0.019 0.000 1.237 180 I CB 0.276 38.266 38.000 -0.017 0.000 1.418 180 I HN 0.845 nan 8.210 nan 0.000 0.481 181 G N 5.017 113.810 108.800 -0.011 0.000 2.342 181 G HA2 0.142 4.100 3.960 -0.002 0.000 0.297 181 G HA3 0.142 4.100 3.960 -0.002 0.000 0.297 181 G C -1.699 173.200 174.900 -0.000 0.000 1.313 181 G CA -0.755 44.360 45.100 0.025 0.000 0.830 181 G HN 0.376 nan 8.290 nan 0.000 0.506 182 D N -0.260 120.165 120.400 0.041 0.000 2.348 182 D HA 0.463 5.102 4.640 -0.002 0.000 0.253 182 D C 1.565 177.910 176.300 0.075 0.000 1.161 182 D CA 0.944 54.962 54.000 0.030 0.000 0.876 182 D CB 1.137 41.971 40.800 0.057 0.000 1.160 182 D HN 0.571 nan 8.370 nan 0.000 0.459 183 G N 2.587 111.399 108.800 0.020 0.000 2.421 183 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 183 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 183 G C 1.575 176.589 174.900 0.190 0.000 1.171 183 G CA 0.838 45.977 45.100 0.065 0.000 0.775 183 G HN 0.495 nan 8.290 nan 0.000 0.543 184 V N 1.714 121.703 119.914 0.125 0.000 2.324 184 V HA -0.215 3.904 4.120 -0.002 0.000 0.250 184 V C 3.306 179.520 176.094 0.201 0.000 1.060 184 V CA 2.213 64.638 62.300 0.210 0.000 1.042 184 V CB -1.069 30.812 31.823 0.096 0.000 0.650 184 V HN 0.505 nan 8.190 nan 0.000 0.450 185 A N -0.253 122.660 122.820 0.156 0.000 1.841 185 A HA -0.214 4.105 4.320 -0.002 0.000 0.214 185 A C 2.116 179.796 177.584 0.161 0.000 1.195 185 A CA 1.914 54.031 52.037 0.133 0.000 0.611 185 A CB -0.816 18.251 19.000 0.110 0.000 0.835 185 A HN 0.497 nan 8.150 nan 0.000 0.443 186 F N 0.346 120.332 119.950 0.060 0.000 2.087 186 F HA -0.248 4.277 4.527 -0.002 0.000 0.299 186 F C 1.876 177.724 175.800 0.080 0.000 1.100 186 F CA 2.107 60.146 58.000 0.065 0.000 1.226 186 F CB -0.400 38.634 39.000 0.056 0.000 0.983 186 F HN 0.204 nan 8.300 nan 0.000 0.479 187 L N 0.962 122.435 121.223 0.417 0.000 2.083 187 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 187 L C 2.394 179.329 176.870 0.109 0.000 1.083 187 L CA 2.003 57.011 54.840 0.279 0.000 0.752 187 L CB -1.237 40.977 42.059 0.259 0.000 0.899 187 L HN 0.261 nan 8.230 nan 0.000 0.433 188 K N -0.832 119.626 120.400 0.097 0.000 2.147 188 K HA -0.128 4.190 4.320 -0.002 0.000 0.205 188 K C 1.368 177.970 176.600 0.003 0.000 1.049 188 K CA 1.337 57.653 56.287 0.048 0.000 0.936 188 K CB 0.036 32.571 32.500 0.059 0.000 0.722 188 K HN 0.388 nan 8.250 nan 0.000 0.446 189 N N 0.478 119.154 118.700 -0.040 0.000 2.398 189 N HA 0.045 4.784 4.740 -0.002 0.000 0.188 189 N C -0.219 175.211 175.510 -0.134 0.000 1.122 189 N CA 0.356 53.351 53.050 -0.092 0.000 0.866 189 N CB 0.367 38.777 38.487 -0.129 0.000 0.970 189 N HN 0.162 nan 8.380 nan 0.000 0.462 190 A N 0.844 123.600 122.820 -0.107 0.000 2.483 190 A HA 0.502 4.820 4.320 -0.002 0.000 0.238 190 A C 0.569 178.145 177.584 -0.014 0.000 1.070 190 A CA -0.305 51.705 52.037 -0.046 0.000 0.770 190 A CB 0.163 19.265 19.000 0.171 0.000 1.008 190 A HN 0.260 nan 8.150 nan 0.000 0.497 191 A N 1.233 124.034 122.820 -0.032 0.000 2.425 191 A HA 0.435 4.754 4.320 -0.002 0.000 0.249 191 A C 0.503 178.084 177.584 -0.005 0.000 1.084 191 A CA -0.055 51.959 52.037 -0.037 0.000 0.781 191 A CB -0.069 18.889 19.000 -0.070 0.000 1.019 191 A HN 0.933 nan 8.150 nan 0.000 0.490 192 E N 1.373 121.571 120.200 -0.003 0.000 2.413 192 E HA 0.324 4.673 4.350 -0.002 0.000 0.263 192 E C 1.186 177.793 176.600 0.011 0.000 1.015 192 E CA 0.772 57.180 56.400 0.013 0.000 0.916 192 E CB 0.125 29.828 29.700 0.005 0.000 0.947 192 E HN 1.456 nan 8.360 nan 0.000 0.440 193 G N 3.182 112.005 108.800 0.038 0.000 2.379 193 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.297 193 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.297 193 G C 0.601 175.505 174.900 0.006 0.000 1.004 193 G CA 0.938 46.060 45.100 0.037 0.000 0.921 193 G HN 0.645 nan 8.290 nan 0.000 0.511 194 S N -2.084 113.603 115.700 -0.022 0.000 2.535 194 S HA 0.431 4.900 4.470 -0.002 0.000 0.214 194 S C 0.524 174.943 174.600 -0.301 0.000 0.980 194 S CA 0.014 58.104 58.200 -0.183 0.000 0.907 194 S CB 0.399 63.420 63.200 -0.299 0.000 0.790 194 S HN 0.452 nan 8.310 nan 0.000 0.510 195 Y N 1.131 121.456 120.300 0.041 0.000 2.524 195 Y HA 0.504 5.053 4.550 -0.002 0.000 0.344 195 Y C 0.684 176.605 175.900 0.034 0.000 1.012 195 Y CA -1.186 56.940 58.100 0.044 0.000 1.068 195 Y CB 1.358 39.854 38.460 0.061 0.000 1.249 195 Y HN -0.048 nan 8.280 nan 0.000 0.468 196 D N 1.020 121.544 120.400 0.207 0.000 2.277 196 D HA 0.256 4.894 4.640 -0.002 0.000 0.209 196 D C -0.047 176.313 176.300 0.100 0.000 0.970 196 D CA 0.758 54.825 54.000 0.112 0.000 0.874 196 D CB 0.621 41.460 40.800 0.066 0.000 0.982 196 D HN 0.475 nan 8.370 nan 0.000 0.504 197 A N 0.372 123.257 122.820 0.108 0.000 2.547 197 A HA 0.559 4.877 4.320 -0.002 0.000 0.297 197 A C -1.228 176.351 177.584 -0.009 0.000 1.056 197 A CA -0.514 51.548 52.037 0.042 0.000 0.688 197 A CB 1.944 20.943 19.000 -0.002 0.000 1.282 197 A HN -0.104 nan 8.150 nan 0.000 0.400 198 V N 2.530 122.419 119.914 -0.041 0.000 2.588 198 V HA 0.530 4.648 4.120 -0.002 0.000 0.304 198 V C -0.632 175.420 176.094 -0.069 0.000 1.042 198 V CA -0.250 61.992 62.300 -0.098 0.000 0.877 198 V CB 1.669 33.438 31.823 -0.090 0.000 0.996 198 V HN 0.735 nan 8.190 nan 0.000 0.425 199 I N 4.522 125.042 120.570 -0.084 0.000 2.410 199 I HA 0.408 4.577 4.170 -0.002 0.000 0.286 199 I C -0.604 175.490 176.117 -0.038 0.000 1.009 199 I CA -0.764 60.488 61.300 -0.080 0.000 1.111 199 I CB 2.119 40.042 38.000 -0.127 0.000 1.262 199 I HN 0.288 nan 8.210 nan 0.000 0.443 200 V N 4.751 124.670 119.914 0.008 0.000 2.270 200 V HA 0.092 4.211 4.120 -0.002 0.000 0.263 200 V C 0.165 176.272 176.094 0.022 0.000 1.066 200 V CA -0.371 61.943 62.300 0.023 0.000 0.857 200 V CB 0.827 32.693 31.823 0.071 0.000 1.099 200 V HN 0.675 nan 8.190 nan 0.000 0.476 201 D N 3.676 124.092 120.400 0.027 0.000 2.934 201 D HA 0.099 4.738 4.640 -0.002 0.000 0.237 201 D C 1.137 177.477 176.300 0.066 0.000 1.158 201 D CA 0.052 54.120 54.000 0.114 0.000 0.971 201 D CB 0.092 40.964 40.800 0.120 0.000 1.123 201 D HN 0.632 nan 8.370 nan 0.000 0.467 202 S N -0.199 115.510 115.700 0.015 0.000 2.632 202 S HA 0.379 4.847 4.470 -0.002 0.000 0.254 202 S C 0.641 175.266 174.600 0.042 0.000 1.291 202 S CA -0.683 57.501 58.200 -0.028 0.000 0.974 202 S CB 0.923 64.034 63.200 -0.150 0.000 1.016 202 S HN 0.170 nan 8.310 nan 0.000 0.579 203 S N -0.229 115.511 115.700 0.066 0.000 2.795 203 S HA 0.439 4.908 4.470 -0.002 0.000 0.308 203 S C -0.875 173.808 174.600 0.138 0.000 1.098 203 S CA -0.829 57.406 58.200 0.058 0.000 0.934 203 S CB 0.226 63.445 63.200 0.032 0.000 1.300 203 S HN 0.776 nan 8.310 nan 0.000 0.566 204 D N 3.152 123.591 120.400 0.064 0.000 2.414 204 D HA 0.168 4.807 4.640 -0.002 0.000 0.242 204 D C -2.023 174.243 176.300 -0.056 0.000 1.129 204 D CA -0.940 53.060 54.000 -0.000 0.000 0.885 204 D CB 0.335 41.130 40.800 -0.010 0.000 1.198 204 D HN 0.190 nan 8.370 nan 0.000 0.437 205 P HA 0.047 nan 4.420 nan 0.000 0.228 205 P C 0.636 177.788 177.300 -0.247 0.000 1.748 205 P CA -0.062 62.775 63.100 -0.439 0.000 0.909 205 P CB 0.029 31.008 31.700 -1.202 0.000 1.882 206 I N 0.156 120.644 120.570 -0.137 0.000 2.512 206 I HA 0.248 4.417 4.170 -0.002 0.000 0.247 206 I C 1.316 177.393 176.117 -0.067 0.000 1.094 206 I CA 1.151 62.385 61.300 -0.111 0.000 1.427 206 I CB -0.232 37.705 38.000 -0.105 0.000 1.149 206 I HN 0.084 nan 8.210 nan 0.000 0.438 207 G N -0.541 108.238 108.800 -0.035 0.000 3.310 207 G HA2 0.290 4.248 3.960 -0.002 0.000 0.176 207 G HA3 0.290 4.248 3.960 -0.002 0.000 0.176 207 G C -1.695 173.205 174.900 0.000 0.000 1.307 207 G CA 0.069 45.160 45.100 -0.015 0.000 0.935 207 G HN 0.082 nan 8.290 nan 0.000 0.628 208 P HA -0.022 nan 4.420 nan 0.000 0.220 208 P C 1.490 178.792 177.300 0.004 0.000 1.144 208 P CA 1.727 64.837 63.100 0.018 0.000 0.800 208 P CB 0.089 31.815 31.700 0.044 0.000 0.772 209 A N -0.708 122.120 122.820 0.013 0.000 2.238 209 A HA -0.060 4.259 4.320 -0.002 0.000 0.208 209 A C 2.088 179.740 177.584 0.112 0.000 1.177 209 A CA 0.604 52.652 52.037 0.017 0.000 0.804 209 A CB -0.917 18.111 19.000 0.046 0.000 0.823 209 A HN 0.113 nan 8.150 nan 0.000 0.482 210 K N 0.395 120.844 120.400 0.082 0.000 2.283 210 K HA -0.169 4.150 4.320 -0.002 0.000 0.202 210 K C 1.773 178.459 176.600 0.144 0.000 1.048 210 K CA 1.376 57.733 56.287 0.116 0.000 0.948 210 K CB -0.081 32.420 32.500 0.001 0.000 0.742 210 K HN 0.663 nan 8.250 nan 0.000 0.458 211 E N 0.712 120.926 120.200 0.024 0.000 2.153 211 E HA -0.165 4.183 4.350 -0.002 0.000 0.194 211 E C 1.429 177.913 176.600 -0.194 0.000 0.988 211 E CA 0.776 57.148 56.400 -0.047 0.000 0.811 211 E CB -0.020 29.637 29.700 -0.072 0.000 0.746 211 E HN 0.347 nan 8.360 nan 0.000 0.466 212 L N 0.297 121.297 121.223 -0.370 0.000 2.675 212 L HA -0.027 4.312 4.340 -0.002 0.000 0.238 212 L C 0.749 177.190 176.870 -0.714 0.000 1.155 212 L CA 0.231 54.530 54.840 -0.901 0.000 0.881 212 L CB -0.059 41.452 42.059 -0.914 0.000 1.008 212 L HN 0.180 nan 8.230 nan 0.000 0.443 213 F N -1.134 118.660 119.950 -0.260 0.000 2.767 213 F HA 0.206 4.732 4.527 -0.002 0.000 0.323 213 F C 1.133 176.920 175.800 -0.023 0.000 1.091 213 F CA -0.479 57.468 58.000 -0.089 0.000 1.192 213 F CB 0.548 39.568 39.000 0.034 0.000 1.056 213 F HN -0.025 nan 8.300 nan 0.000 0.571 214 E N 0.272 120.500 120.200 0.047 0.000 2.250 214 E HA 0.214 4.562 4.350 -0.002 0.000 0.265 214 E C 0.726 177.400 176.600 0.123 0.000 1.033 214 E CA -0.654 55.823 56.400 0.129 0.000 0.888 214 E CB 1.204 30.967 29.700 0.105 0.000 1.151 214 E HN 0.007 nan 8.360 nan 0.000 0.412 215 K N 0.722 121.259 120.400 0.229 0.000 2.074 215 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 215 K C -0.959 175.726 176.600 0.141 0.000 1.048 215 K CA 1.631 58.063 56.287 0.242 0.000 0.926 215 K CB -0.986 31.613 32.500 0.165 0.000 0.713 215 K HN 0.300 nan 8.250 nan 0.000 0.444 216 P HA -0.187 nan 4.420 nan 0.000 0.215 216 P C 1.241 178.578 177.300 0.063 0.000 1.157 216 P CA 1.073 64.214 63.100 0.069 0.000 0.868 216 P CB -0.053 31.690 31.700 0.071 0.000 0.788 217 F N -0.724 119.169 119.950 -0.094 0.000 2.134 217 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 217 F C 1.897 177.641 175.800 -0.093 0.000 1.097 217 F CA 1.404 59.316 58.000 -0.148 0.000 1.264 217 F CB -0.883 37.939 39.000 -0.296 0.000 1.001 217 F HN -0.230 nan 8.300 nan 0.000 0.479 218 F N 0.560 120.467 119.950 -0.072 0.000 2.171 218 F HA -0.159 4.366 4.527 -0.002 0.000 0.300 218 F C 2.614 178.236 175.800 -0.297 0.000 1.090 218 F CA 1.538 59.447 58.000 -0.153 0.000 1.293 218 F CB -1.355 37.668 39.000 0.038 0.000 1.013 218 F HN 0.092 nan 8.300 nan 0.000 0.486 219 Q N 0.065 119.832 119.800 -0.054 0.000 2.119 219 Q HA -0.138 4.201 4.340 -0.002 0.000 0.201 219 Q C 2.400 178.325 176.000 -0.125 0.000 0.972 219 Q CA 1.886 57.610 55.803 -0.132 0.000 0.847 219 Q CB -0.606 28.090 28.738 -0.069 0.000 0.903 219 Q HN 0.224 nan 8.270 nan 0.000 0.433 220 S N -1.323 114.295 115.700 -0.136 0.000 2.356 220 S HA -0.110 4.359 4.470 -0.002 0.000 0.223 220 S C 1.820 176.326 174.600 -0.156 0.000 1.032 220 S CA 1.396 59.518 58.200 -0.130 0.000 1.005 220 S CB -0.389 62.730 63.200 -0.134 0.000 0.867 220 S HN 0.305 nan 8.310 nan 0.000 0.449 221 V N 2.077 121.824 119.914 -0.278 0.000 2.343 221 V HA -0.106 4.013 4.120 -0.002 0.000 0.247 221 V C 2.858 178.979 176.094 0.045 0.000 1.051 221 V CA 1.734 63.945 62.300 -0.148 0.000 1.036 221 V CB -1.331 30.413 31.823 -0.133 0.000 0.654 221 V HN 0.613 nan 8.190 nan 0.000 0.451 222 A N -0.361 122.464 122.820 0.009 0.000 1.972 222 A HA -0.232 4.086 4.320 -0.002 0.000 0.219 222 A C 2.416 180.013 177.584 0.021 0.000 1.169 222 A CA 1.897 53.944 52.037 0.018 0.000 0.635 222 A CB -0.525 18.272 19.000 -0.339 0.000 0.810 222 A HN 0.469 nan 8.150 nan 0.000 0.446 223 R N -0.586 119.907 120.500 -0.012 0.000 2.073 223 R HA -0.033 4.306 4.340 -0.002 0.000 0.229 223 R C 2.217 178.548 176.300 0.052 0.000 1.120 223 R CA 1.187 57.291 56.100 0.008 0.000 0.967 223 R CB -0.303 29.992 30.300 -0.008 0.000 0.862 223 R HN 0.445 nan 8.270 nan 0.000 0.436 224 A N 0.734 123.601 122.820 0.079 0.000 2.119 224 A HA 0.068 4.387 4.320 -0.002 0.000 0.217 224 A C 0.921 178.637 177.584 0.219 0.000 1.153 224 A CA 0.413 52.550 52.037 0.166 0.000 0.692 224 A CB -0.125 19.003 19.000 0.213 0.000 0.799 224 A HN 0.191 nan 8.150 nan 0.000 0.458 225 L N 0.742 122.064 121.223 0.166 0.000 2.350 225 L HA 0.258 4.597 4.340 -0.002 0.000 0.275 225 L C 1.070 178.013 176.870 0.122 0.000 1.099 225 L CA -0.847 54.097 54.840 0.172 0.000 0.808 225 L CB 0.825 42.992 42.059 0.179 0.000 1.149 225 L HN 0.459 nan 8.230 nan 0.000 0.442 226 R N 3.762 124.325 120.500 0.106 0.000 2.679 226 R HA 0.267 4.605 4.340 -0.002 0.000 0.269 226 R C -2.586 173.751 176.300 0.062 0.000 1.076 226 R CA -1.284 54.855 56.100 0.065 0.000 1.160 226 R CB 0.327 30.655 30.300 0.048 0.000 1.054 226 R HN 0.224 nan 8.270 nan 0.000 0.507 227 P HA 0.059 nan 4.420 nan 0.000 0.263 227 P C 0.059 177.378 177.300 0.033 0.000 1.195 227 P CA 1.322 64.446 63.100 0.040 0.000 0.762 227 P CB 0.642 32.357 31.700 0.024 0.000 0.799 228 G N 2.153 110.975 108.800 0.038 0.000 2.159 228 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.256 228 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.256 228 G C 0.625 175.532 174.900 0.012 0.000 0.977 228 G CA -0.230 44.876 45.100 0.009 0.000 0.652 228 G HN 0.865 nan 8.290 nan 0.000 0.531 229 G N -1.024 107.809 108.800 0.054 0.000 2.599 229 G HA2 0.723 4.681 3.960 -0.002 0.000 0.264 229 G HA3 0.723 4.681 3.960 -0.002 0.000 0.264 229 G C 0.279 175.226 174.900 0.080 0.000 1.200 229 G CA 0.475 45.617 45.100 0.068 0.000 0.896 229 G HN 1.647 nan 8.290 nan 0.000 0.536 230 V N -2.199 117.766 119.914 0.085 0.000 3.001 230 V HA 0.857 4.975 4.120 -0.002 0.000 0.314 230 V C -0.529 175.580 176.094 0.026 0.000 1.099 230 V CA -0.980 61.385 62.300 0.108 0.000 0.989 230 V CB 1.724 33.703 31.823 0.259 0.000 1.040 230 V HN 0.654 nan 8.190 nan 0.000 0.434 231 V N 1.218 121.083 119.914 -0.082 0.000 2.735 231 V HA 0.637 4.756 4.120 -0.002 0.000 0.310 231 V C -0.487 175.502 176.094 -0.174 0.000 1.061 231 V CA -0.365 61.864 62.300 -0.120 0.000 0.913 231 V CB 1.676 33.398 31.823 -0.169 0.000 1.005 231 V HN 1.269 nan 8.190 nan 0.000 0.428 232 C N 3.391 122.618 119.300 -0.122 0.000 2.383 232 C HA 0.766 5.224 4.460 -0.002 0.000 0.330 232 C C 0.148 175.114 174.990 -0.041 0.000 1.168 232 C CA 0.104 59.029 59.018 -0.155 0.000 1.374 232 C CB 0.287 27.886 27.740 -0.236 0.000 2.014 232 C HN 1.003 nan 8.230 nan 0.000 0.439 233 T N 4.999 119.574 114.554 0.034 0.000 2.856 233 T HA 0.299 4.648 4.350 -0.002 0.000 0.283 233 T C -0.549 174.271 174.700 0.201 0.000 1.008 233 T CA -0.142 62.026 62.100 0.114 0.000 0.997 233 T CB 1.533 70.502 68.868 0.168 0.000 0.992 233 T HN 0.809 nan 8.240 nan 0.000 0.454 234 Q N 1.883 121.807 119.800 0.207 0.000 2.271 234 Q HA 0.329 4.668 4.340 -0.002 0.000 0.273 234 Q C -0.610 175.490 176.000 0.166 0.000 1.051 234 Q CA -0.141 55.794 55.803 0.220 0.000 0.901 234 Q CB 0.560 29.457 28.738 0.264 0.000 1.174 234 Q HN 0.792 nan 8.270 nan 0.000 0.385 235 A N 5.694 128.559 122.820 0.074 0.000 3.105 235 A HA 0.296 4.615 4.320 -0.002 0.000 0.297 235 A C -0.339 177.411 177.584 0.277 0.000 0.977 235 A CA -0.473 51.720 52.037 0.261 0.000 1.020 235 A CB 0.299 19.469 19.000 0.283 0.000 1.098 235 A HN 0.880 nan 8.150 nan 0.000 0.497 236 E N -0.369 119.945 120.200 0.189 0.000 7.265 236 E HA -0.199 4.150 4.350 -0.002 0.000 0.164 236 E C 0.156 176.900 176.600 0.239 0.000 1.481 236 E CA 1.172 57.668 56.400 0.161 0.000 2.570 236 E CB -0.984 28.791 29.700 0.125 0.000 1.722 236 E HN 0.798 nan 8.360 nan 0.000 0.432 237 S N -0.473 115.415 115.700 0.313 0.000 2.451 237 S HA 0.453 4.922 4.470 -0.002 0.000 0.301 237 S C 1.503 176.289 174.600 0.310 0.000 1.116 237 S CA -0.475 57.936 58.200 0.351 0.000 1.093 237 S CB 0.588 64.005 63.200 0.361 0.000 1.017 237 S HN 0.434 nan 8.310 nan 0.000 0.482 238 L N 3.526 124.885 121.223 0.228 0.000 2.127 238 L HA -0.081 4.258 4.340 -0.002 0.000 0.211 238 L C 1.602 178.569 176.870 0.162 0.000 1.089 238 L CA 1.437 56.280 54.840 0.005 0.000 0.757 238 L CB -0.313 41.518 42.059 -0.379 0.000 0.899 238 L HN 0.751 nan 8.230 nan 0.000 0.434 239 W N -0.318 121.153 121.300 0.285 0.000 2.436 239 W HA -0.074 4.585 4.660 -0.002 0.000 0.284 239 W C 2.112 178.656 176.519 0.041 0.000 1.225 239 W CA 0.464 57.923 57.345 0.190 0.000 1.271 239 W CB 0.027 29.594 29.460 0.177 0.000 1.114 239 W HN 0.050 nan 8.180 nan 0.000 0.559 240 L N -2.708 118.652 121.223 0.228 0.000 2.467 240 L HA 0.238 4.576 4.340 -0.002 0.000 0.213 240 L C 0.195 176.811 176.870 -0.424 0.000 1.053 240 L CA 0.314 55.084 54.840 -0.116 0.000 0.847 240 L CB -0.446 41.497 42.059 -0.194 0.000 1.075 240 L HN -0.157 nan 8.230 nan 0.000 0.479 244 I N 1.552 122.171 120.570 0.082 0.000 2.226 244 I HA -0.115 4.053 4.170 -0.002 0.000 0.245 244 I C 2.574 178.741 176.117 0.083 0.000 1.100 244 I CA 1.180 62.516 61.300 0.061 0.000 1.374 244 I CB -0.247 37.762 38.000 0.016 0.000 1.057 244 I HN 0.009 nan 8.210 nan 0.000 0.413 245 I N 0.483 121.101 120.570 0.080 0.000 2.361 245 I HA -0.288 3.880 4.170 -0.002 0.000 0.251 245 I C 2.508 178.634 176.117 0.014 0.000 1.133 245 I CA 1.345 62.677 61.300 0.053 0.000 1.413 245 I CB -0.336 37.611 38.000 -0.089 0.000 1.073 245 I HN 0.291 nan 8.210 nan 0.000 0.424 246 E N 0.798 120.999 120.200 0.002 0.000 2.106 246 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 246 E C 1.581 178.207 176.600 0.043 0.000 0.984 246 E CA 1.214 57.613 56.400 -0.002 0.000 0.806 246 E CB 0.172 29.870 29.700 -0.004 0.000 0.750 246 E HN 0.436 nan 8.360 nan 0.000 0.458 247 D N 0.258 120.702 120.400 0.072 0.000 2.149 247 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 247 D C 2.031 178.425 176.300 0.158 0.000 0.972 247 D CA 0.736 54.798 54.000 0.103 0.000 0.835 247 D CB -0.106 40.756 40.800 0.103 0.000 0.966 247 D HN 0.284 nan 8.370 nan 0.000 0.476 248 I N 0.723 121.413 120.570 0.201 0.000 2.142 248 I HA -0.231 3.938 4.170 -0.002 0.000 0.240 248 I C 2.491 178.705 176.117 0.162 0.000 1.078 248 I CA 0.686 62.157 61.300 0.285 0.000 1.343 248 I CB -0.305 37.919 38.000 0.373 0.000 1.046 248 I HN -0.130 nan 8.210 nan 0.000 0.405 249 V N 0.130 120.114 119.914 0.117 0.000 2.332 249 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 249 V C 2.637 178.762 176.094 0.053 0.000 1.055 249 V CA 2.292 64.633 62.300 0.068 0.000 1.038 249 V CB -0.679 31.163 31.823 0.032 0.000 0.651 249 V HN 0.474 nan 8.190 nan 0.000 0.450 250 S N 0.358 116.096 115.700 0.063 0.000 2.353 250 S HA -0.235 4.234 4.470 -0.002 0.000 0.222 250 S C 1.950 176.594 174.600 0.072 0.000 1.035 250 S CA 1.988 60.224 58.200 0.060 0.000 1.025 250 S CB -0.467 62.770 63.200 0.062 0.000 0.902 250 S HN 0.682 nan 8.310 nan 0.000 0.440 251 N N 1.089 119.855 118.700 0.110 0.000 2.061 251 N HA -0.101 4.637 4.740 -0.002 0.000 0.193 251 N C 2.003 177.548 175.510 0.059 0.000 1.030 251 N CA 1.627 54.761 53.050 0.141 0.000 0.856 251 N CB -1.338 37.333 38.487 0.307 0.000 1.023 251 N HN 0.465 nan 8.380 nan 0.000 0.424 252 C N 0.660 119.930 119.300 -0.050 0.000 2.425 252 C HA -0.021 4.438 4.460 -0.002 0.000 0.277 252 C C 2.698 177.764 174.990 0.126 0.000 1.280 252 C CA 0.154 59.154 59.018 -0.031 0.000 1.744 252 C CB -0.990 26.660 27.740 -0.151 0.000 1.989 252 C HN 0.466 nan 8.230 nan 0.000 0.491 253 R N 0.734 121.277 120.500 0.072 0.000 2.152 253 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 253 R C 1.995 178.331 176.300 0.059 0.000 1.117 253 R CA 1.283 57.428 56.100 0.075 0.000 0.981 253 R CB -0.123 30.208 30.300 0.052 0.000 0.870 253 R HN 0.635 nan 8.270 nan 0.000 0.451 254 E N -0.381 119.843 120.200 0.039 0.000 2.122 254 E HA -0.088 4.261 4.350 -0.002 0.000 0.190 254 E C 1.715 178.298 176.600 -0.029 0.000 0.977 254 E CA 0.565 56.975 56.400 0.016 0.000 0.820 254 E CB 0.240 29.956 29.700 0.026 0.000 0.770 254 E HN 0.251 nan 8.360 nan 0.000 0.462 255 I N 0.318 120.835 120.570 -0.089 0.000 2.339 255 I HA -0.052 4.116 4.170 -0.002 0.000 0.245 255 I C 0.746 176.633 176.117 -0.384 0.000 1.096 255 I CA 0.855 61.987 61.300 -0.280 0.000 1.408 255 I CB -0.643 37.080 38.000 -0.462 0.000 1.092 255 I HN -0.093 nan 8.210 nan 0.000 0.423 256 F N 1.301 121.239 119.950 -0.019 0.000 2.404 256 F HA 0.266 4.791 4.527 -0.002 0.000 0.345 256 F C 1.289 177.091 175.800 0.004 0.000 1.110 256 F CA -0.287 57.709 58.000 -0.007 0.000 1.130 256 F CB 0.689 39.679 39.000 -0.017 0.000 1.129 256 F HN -0.227 nan 8.300 nan 0.000 0.500 257 K N 1.300 121.801 120.400 0.168 0.000 2.358 257 K HA 0.230 4.549 4.320 -0.002 0.000 0.197 257 K C 1.279 177.939 176.600 0.100 0.000 1.025 257 K CA 0.023 56.371 56.287 0.101 0.000 1.104 257 K CB 0.435 32.968 32.500 0.055 0.000 0.855 257 K HN 0.765 nan 8.250 nan 0.000 0.531 258 G N -0.277 108.605 108.800 0.137 0.000 3.286 258 G HA2 0.110 4.069 3.960 -0.002 0.000 0.173 258 G HA3 0.110 4.069 3.960 -0.002 0.000 0.173 258 G C -0.374 174.574 174.900 0.081 0.000 1.704 258 G CA -0.491 44.658 45.100 0.082 0.000 1.041 258 G HN 0.120 nan 8.290 nan 0.000 0.561 259 S N -1.100 114.645 115.700 0.075 0.000 2.554 259 S HA 0.555 5.024 4.470 -0.002 0.000 0.278 259 S C -0.662 174.059 174.600 0.201 0.000 1.242 259 S CA -0.358 57.917 58.200 0.125 0.000 1.051 259 S CB 1.806 65.060 63.200 0.091 0.000 0.986 259 S HN 0.364 nan 8.310 nan 0.000 0.502 260 V N 4.245 124.243 119.914 0.140 0.000 2.447 260 V HA 0.471 4.590 4.120 -0.002 0.000 0.292 260 V C -0.593 175.549 176.094 0.081 0.000 1.021 260 V CA -0.746 61.595 62.300 0.068 0.000 0.850 260 V CB 1.270 33.129 31.823 0.060 0.000 1.005 260 V HN 0.815 nan 8.190 nan 0.000 0.426 261 N N 2.640 121.372 118.700 0.053 0.000 2.262 261 N HA 0.496 5.234 4.740 -0.002 0.000 0.295 261 N C -1.742 173.898 175.510 0.215 0.000 1.161 261 N CA -0.517 52.628 53.050 0.159 0.000 0.767 261 N CB 3.188 41.775 38.487 0.167 0.000 1.499 261 N HN 0.647 nan 8.380 nan 0.000 0.476 262 Y N 0.808 121.199 120.300 0.152 0.000 2.364 262 Y HA 0.646 5.195 4.550 -0.002 0.000 0.340 262 Y C -1.064 174.828 175.900 -0.013 0.000 0.975 262 Y CA -0.605 57.524 58.100 0.049 0.000 1.089 262 Y CB 1.224 39.669 38.460 -0.025 0.000 1.192 262 Y HN 0.642 nan 8.280 nan 0.000 0.454 263 A N 5.913 128.453 122.820 -0.468 0.000 2.454 263 A HA 0.794 5.113 4.320 -0.002 0.000 0.302 263 A C -1.916 175.561 177.584 -0.178 0.000 1.079 263 A CA -0.626 51.120 52.037 -0.483 0.000 0.731 263 A CB 1.171 19.443 19.000 -1.212 0.000 1.299 263 A HN 0.815 nan 8.150 nan 0.000 0.413 264 W N 0.429 121.613 121.300 -0.193 0.000 2.882 264 W HA 0.851 5.509 4.660 -0.002 0.000 0.345 264 W C -0.981 175.554 176.519 0.025 0.000 1.125 264 W CA -1.136 56.164 57.345 -0.076 0.000 1.167 264 W CB 0.693 30.189 29.460 0.061 0.000 1.431 264 W HN 0.918 nan 8.180 nan 0.000 0.543 265 T N 0.714 115.295 114.554 0.045 0.000 2.900 265 T HA 0.410 4.759 4.350 -0.002 0.000 0.303 265 T C -0.973 173.680 174.700 -0.077 0.000 1.142 265 T CA -0.374 61.719 62.100 -0.011 0.000 1.007 265 T CB 1.434 70.420 68.868 0.196 0.000 1.156 265 T HN 0.692 nan 8.240 nan 0.000 0.490 266 S N 2.134 117.803 115.700 -0.052 0.000 2.505 266 S HA 0.545 5.014 4.470 -0.002 0.000 0.276 266 S C -0.661 173.873 174.600 -0.110 0.000 1.274 266 S CA -0.330 57.839 58.200 -0.051 0.000 1.053 266 S CB -0.195 63.030 63.200 0.042 0.000 0.919 266 S HN 0.593 nan 8.310 nan 0.000 0.490 267 V N 8.380 128.243 119.914 -0.086 0.000 2.595 267 V HA 0.277 4.395 4.120 -0.002 0.000 0.269 267 V C -1.878 174.140 176.094 -0.127 0.000 0.982 267 V CA -1.283 60.907 62.300 -0.183 0.000 0.873 267 V CB 1.193 32.856 31.823 -0.267 0.000 1.051 267 V HN 0.623 nan 8.190 nan 0.000 0.466 268 P HA -0.181 nan 4.420 nan 0.000 0.218 268 P C 1.491 178.699 177.300 -0.154 0.000 1.154 268 P CA 1.808 64.862 63.100 -0.076 0.000 0.872 268 P CB 0.150 31.860 31.700 0.018 0.000 0.790 269 T N -2.903 111.547 114.554 -0.174 0.000 3.160 269 T HA -0.023 4.326 4.350 -0.002 0.000 0.257 269 T C 0.273 175.035 174.700 0.103 0.000 1.147 269 T CA 0.623 62.632 62.100 -0.152 0.000 1.064 269 T CB -0.439 68.317 68.868 -0.187 0.000 0.949 269 T HN -0.047 nan 8.240 nan 0.000 0.526 270 Y N 2.000 122.278 120.300 -0.035 0.000 2.361 270 Y HA 0.349 4.898 4.550 -0.002 0.000 0.332 270 Y C -2.242 173.633 175.900 -0.041 0.000 1.101 270 Y CA -4.244 53.807 58.100 -0.083 0.000 1.137 270 Y CB 0.568 38.961 38.460 -0.112 0.000 1.207 270 Y HN -0.085 nan 8.280 nan 0.000 0.463 271 P HA -0.083 nan 4.420 nan 0.000 0.261 271 P C 0.513 177.724 177.300 -0.148 0.000 1.173 271 P CA 1.571 64.323 63.100 -0.579 0.000 0.760 271 P CB 0.957 31.867 31.700 -1.317 0.000 0.783 272 S N 1.492 117.160 115.700 -0.054 0.000 2.319 272 S HA -0.189 4.280 4.470 -0.002 0.000 0.253 272 S C 1.319 175.986 174.600 0.112 0.000 1.235 272 S CA 1.568 59.793 58.200 0.043 0.000 1.388 272 S CB -2.691 60.608 63.200 0.164 0.000 1.723 272 S HN 1.190 nan 8.310 nan 0.000 0.611 273 G N -0.379 108.519 108.800 0.164 0.000 2.179 273 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.260 273 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.260 273 G C 0.666 175.630 174.900 0.108 0.000 0.977 273 G CA 0.806 45.968 45.100 0.103 0.000 0.641 273 G HN 2.267 nan 8.290 nan 0.000 0.533 274 V N -2.580 117.450 119.914 0.194 0.000 3.130 274 V HA 0.945 5.064 4.120 -0.002 0.000 0.310 274 V C -0.477 175.762 176.094 0.243 0.000 1.158 274 V CA -1.270 61.148 62.300 0.197 0.000 1.029 274 V CB 2.233 34.230 31.823 0.290 0.000 1.057 274 V HN 0.897 nan 8.190 nan 0.000 0.436 275 I N 0.761 121.441 120.570 0.183 0.000 2.802 275 I HA 0.929 5.098 4.170 -0.002 0.000 0.298 275 I C 0.232 176.272 176.117 -0.129 0.000 1.176 275 I CA 0.171 61.514 61.300 0.072 0.000 1.025 275 I CB 2.171 40.255 38.000 0.141 0.000 1.243 275 I HN 1.159 nan 8.210 nan 0.000 0.424 276 G N 3.886 112.540 108.800 -0.243 0.000 2.537 276 G HA2 0.766 4.724 3.960 -0.002 0.000 0.323 276 G HA3 0.766 4.724 3.960 -0.002 0.000 0.323 276 G C -1.549 172.746 174.900 -1.009 0.000 1.207 276 G CA -0.325 44.480 45.100 -0.492 0.000 0.976 276 G HN 0.369 nan 8.290 nan 0.000 0.487 280 C N 1.664 120.629 119.300 -0.557 0.000 2.626 280 C HA 0.858 5.317 4.460 -0.002 0.000 0.310 280 C C 0.335 175.253 174.990 -0.120 0.000 1.191 280 C CA -0.799 57.979 59.018 -0.399 0.000 1.517 280 C CB 2.018 29.047 27.740 -1.186 0.000 2.102 280 C HN 0.869 nan 8.230 nan 0.000 0.479 281 S N 0.573 116.308 115.700 0.059 0.000 2.526 281 S HA 0.823 5.292 4.470 -0.002 0.000 0.293 281 S C -0.401 174.294 174.600 0.159 0.000 1.092 281 S CA -0.390 57.857 58.200 0.079 0.000 0.980 281 S CB 1.383 64.562 63.200 -0.035 0.000 1.048 281 S HN 0.930 nan 8.310 nan 0.000 0.483 282 T N -0.905 113.775 114.554 0.210 0.000 2.847 282 T HA 0.490 4.838 4.350 -0.002 0.000 0.279 282 T C 0.098 174.873 174.700 0.125 0.000 0.984 282 T CA -0.636 61.615 62.100 0.252 0.000 0.988 282 T CB 0.290 69.293 68.868 0.225 0.000 1.040 282 T HN 0.818 nan 8.240 nan 0.000 0.528 283 E N 0.056 120.316 120.200 0.100 0.000 2.608 283 E HA 0.392 4.741 4.350 -0.002 0.000 0.259 283 E C 0.666 177.288 176.600 0.038 0.000 0.951 283 E CA 1.590 58.023 56.400 0.055 0.000 0.945 283 E CB -0.719 29.004 29.700 0.039 0.000 0.916 283 E HN 1.126 nan 8.360 nan 0.000 0.477 284 G N 3.593 112.405 108.800 0.020 0.000 2.288 284 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.227 284 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.227 284 G C -2.432 172.464 174.900 -0.007 0.000 1.339 284 G CA -0.566 44.539 45.100 0.008 0.000 1.057 284 G HN 0.593 nan 8.290 nan 0.000 0.470 285 P HA 0.277 nan 4.420 nan 0.000 0.264 285 P C -0.491 176.777 177.300 -0.053 0.000 1.193 285 P CA -0.013 63.069 63.100 -0.031 0.000 0.763 285 P CB 0.308 31.989 31.700 -0.031 0.000 0.810 286 D N 1.275 121.640 120.400 -0.058 0.000 2.419 286 D HA 0.101 4.740 4.640 -0.002 0.000 0.236 286 D C -0.156 176.058 176.300 -0.144 0.000 1.165 286 D CA 0.515 54.463 54.000 -0.086 0.000 0.882 286 D CB 0.622 41.381 40.800 -0.068 0.000 1.201 286 D HN -0.018 nan 8.370 nan 0.000 0.443 287 V N 1.780 121.559 119.914 -0.226 0.000 2.569 287 V HA 0.069 4.188 4.120 -0.002 0.000 0.301 287 V C -0.514 175.319 176.094 -0.434 0.000 1.044 287 V CA -0.814 61.252 62.300 -0.390 0.000 0.874 287 V CB 2.042 33.477 31.823 -0.646 0.000 1.002 287 V HN 0.414 nan 8.190 nan 0.000 0.424 288 D N 3.899 124.109 120.400 -0.317 0.000 2.499 288 D HA 0.310 4.949 4.640 -0.002 0.000 0.225 288 D C 0.689 176.855 176.300 -0.223 0.000 1.124 288 D CA -0.376 53.494 54.000 -0.217 0.000 0.938 288 D CB 0.533 41.293 40.800 -0.067 0.000 1.014 288 D HN 0.314 nan 8.370 nan 0.000 0.517 289 F N 1.843 121.669 119.950 -0.207 0.000 2.269 289 F HA -0.058 4.468 4.527 -0.001 0.000 0.301 289 F C 2.194 177.746 175.800 -0.414 0.000 1.082 289 F CA 0.894 58.749 58.000 -0.243 0.000 1.360 289 F CB -0.097 38.701 39.000 -0.337 0.000 1.041 289 F HN 0.304 nan 8.300 nan 0.000 0.512 290 K N -0.931 119.171 120.400 -0.498 0.000 2.217 290 K HA -0.067 4.252 4.320 -0.002 0.000 0.202 290 K C -0.238 176.108 176.600 -0.423 0.000 1.051 290 K CA 0.983 56.897 56.287 -0.621 0.000 0.952 290 K CB -0.263 31.753 32.500 -0.807 0.000 0.736 290 K HN 0.341 nan 8.250 nan 0.000 0.453 291 H N 0.915 119.990 119.070 0.008 0.000 2.866 291 H HA 0.163 4.718 4.556 -0.002 0.000 0.287 291 H C -2.522 172.736 175.328 -0.116 0.000 1.106 291 H CA -2.320 53.708 56.048 -0.034 0.000 1.396 291 H CB 0.815 30.557 29.762 -0.033 0.000 1.469 291 H HN -0.009 nan 8.280 nan 0.000 0.500 292 P HA -0.142 nan 4.420 nan 0.000 0.255 292 P C 0.628 177.883 177.300 -0.076 0.000 1.173 292 P CA 0.146 63.092 63.100 -0.256 0.000 0.780 292 P CB 1.036 32.445 31.700 -0.485 0.000 0.758 293 L N 3.701 124.900 121.223 -0.040 0.000 2.341 293 L HA 0.141 4.480 4.340 -0.002 0.000 0.214 293 L C 0.684 177.548 176.870 -0.010 0.000 1.115 293 L CA 1.439 56.265 54.840 -0.023 0.000 0.820 293 L CB -0.514 41.527 42.059 -0.031 0.000 0.944 293 L HN 0.269 nan 8.230 nan 0.000 0.452 294 N N 0.602 119.306 118.700 0.006 0.000 2.765 294 N HA 0.278 5.016 4.740 -0.002 0.000 0.277 294 N C -2.810 172.733 175.510 0.054 0.000 1.750 294 N CA -2.074 50.994 53.050 0.031 0.000 0.827 294 N CB 0.607 39.121 38.487 0.046 0.000 1.200 294 N HN 0.073 nan 8.380 nan 0.000 0.494 295 P HA 0.150 nan 4.420 nan 0.000 0.271 295 P C 0.125 177.435 177.300 0.016 0.000 1.218 295 P CA -0.072 63.060 63.100 0.053 0.000 0.780 295 P CB 1.608 33.327 31.700 0.032 0.000 0.901 306 P HA 0.502 nan 4.420 nan 0.000 0.276 306 P C -0.100 177.221 177.300 0.034 0.000 1.252 306 P CA -0.572 62.535 63.100 0.012 0.000 0.802 306 P CB 1.212 32.918 31.700 0.010 0.000 1.035 307 L N 1.597 122.848 121.223 0.046 0.000 2.455 307 L HA 0.053 4.391 4.340 -0.002 0.000 0.272 307 L C 1.591 178.524 176.870 0.105 0.000 1.174 307 L CA 0.233 55.132 54.840 0.098 0.000 0.869 307 L CB 0.093 42.233 42.059 0.136 0.000 1.130 307 L HN 0.449 nan 8.230 nan 0.000 0.474 308 K N 2.084 122.568 120.400 0.141 0.000 2.367 308 K HA 0.104 4.423 4.320 -0.002 0.000 0.194 308 K C 0.354 177.086 176.600 0.220 0.000 1.027 308 K CA 0.408 56.779 56.287 0.139 0.000 1.075 308 K CB 0.490 33.063 32.500 0.121 0.000 0.845 308 K HN 0.506 nan 8.250 nan 0.000 0.529 309 F N -1.278 118.722 119.950 0.082 0.000 1.835 309 F HA 0.177 4.703 4.527 -0.002 0.000 0.231 309 F C -0.313 175.551 175.800 0.106 0.000 1.216 309 F CA -0.827 57.221 58.000 0.080 0.000 1.310 309 F CB 0.163 39.214 39.000 0.085 0.000 1.827 309 F HN -0.179 nan 8.300 nan 0.000 0.352 310 Y N 4.046 124.509 120.300 0.272 0.000 2.805 310 Y HA 0.271 4.820 4.550 -0.002 0.000 0.337 310 Y C -0.279 175.652 175.900 0.051 0.000 1.252 310 Y CA 0.450 58.653 58.100 0.172 0.000 1.515 310 Y CB -0.004 38.629 38.460 0.289 0.000 1.305 310 Y HN 0.477 nan 8.280 nan 0.000 0.600 311 N N 2.389 120.658 118.700 -0.718 0.000 3.046 311 N HA 0.428 5.167 4.740 -0.002 0.000 0.243 311 N C -0.377 174.773 175.510 -0.601 0.000 1.452 311 N CA -0.346 52.431 53.050 -0.456 0.000 0.882 311 N CB 0.547 38.913 38.487 -0.201 0.000 1.425 311 N HN 0.602 nan 8.380 nan 0.000 0.517 312 A N 0.133 122.804 122.820 -0.248 0.000 1.883 312 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 312 A C 1.545 179.091 177.584 -0.062 0.000 1.186 312 A CA 2.087 54.051 52.037 -0.122 0.000 0.624 312 A CB -1.049 17.924 19.000 -0.046 0.000 0.822 312 A HN 0.787 nan 8.150 nan 0.000 0.444 313 E N 0.035 120.188 120.200 -0.079 0.000 2.038 313 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 313 E C 1.896 178.472 176.600 -0.040 0.000 1.000 313 E CA 1.104 57.483 56.400 -0.036 0.000 0.803 313 E CB -0.370 29.297 29.700 -0.055 0.000 0.750 313 E HN 0.494 nan 8.360 nan 0.000 0.448 314 I N 0.836 121.320 120.570 -0.144 0.000 2.248 314 I HA -0.295 3.874 4.170 -0.002 0.000 0.248 314 I C 2.328 178.400 176.117 -0.075 0.000 1.107 314 I CA 1.718 62.920 61.300 -0.162 0.000 1.373 314 I CB -0.955 36.855 38.000 -0.317 0.000 1.055 314 I HN 0.288 nan 8.210 nan 0.000 0.418 315 H N 1.117 120.057 119.070 -0.216 0.000 2.319 315 H HA -0.177 4.378 4.556 -0.002 0.000 0.297 315 H C 2.407 177.851 175.328 0.194 0.000 1.097 315 H CA 2.585 58.622 56.048 -0.018 0.000 1.285 315 H CB 0.237 29.990 29.762 -0.016 0.000 1.368 315 H HN 0.377 nan 8.280 nan 0.000 0.495 316 S N -0.471 115.455 115.700 0.377 0.000 2.446 316 S HA 0.117 4.586 4.470 -0.002 0.000 0.225 316 S C 2.302 177.072 174.600 0.284 0.000 1.016 316 S CA 0.259 58.690 58.200 0.386 0.000 0.943 316 S CB -0.080 63.291 63.200 0.284 0.000 0.786 316 S HN 0.542 nan 8.310 nan 0.000 0.508 317 A N 1.941 124.864 122.820 0.171 0.000 2.019 317 A HA 0.331 4.650 4.320 -0.002 0.000 0.219 317 A C 2.382 180.060 177.584 0.155 0.000 1.164 317 A CA 1.397 53.516 52.037 0.137 0.000 0.644 317 A CB -1.217 17.822 19.000 0.065 0.000 0.805 317 A HN 0.798 nan 8.150 nan 0.000 0.449 318 A N -1.599 121.274 122.820 0.088 0.000 2.121 318 A HA 0.093 4.412 4.320 -0.002 0.000 0.218 318 A C 1.504 179.053 177.584 -0.059 0.000 1.154 318 A CA 0.993 53.031 52.037 0.001 0.000 0.679 318 A CB -0.612 18.270 19.000 -0.197 0.000 0.795 318 A HN 0.469 nan 8.150 nan 0.000 0.458 319 F N -1.054 118.994 119.950 0.164 0.000 2.765 319 F HA 0.143 4.669 4.527 -0.002 0.000 0.302 319 F C 0.549 176.410 175.800 0.102 0.000 1.111 319 F CA -0.436 57.635 58.000 0.119 0.000 1.359 319 F CB 0.007 39.042 39.000 0.059 0.000 1.097 319 F HN 0.027 nan 8.300 nan 0.000 0.577 320 C N 3.162 122.618 119.300 0.259 0.000 2.168 320 C HA 0.468 4.926 4.460 -0.002 0.000 0.333 320 C C 0.587 175.662 174.990 0.141 0.000 1.106 320 C CA -1.283 57.845 59.018 0.184 0.000 1.574 320 C CB -1.629 26.224 27.740 0.189 0.000 2.055 320 C HN 0.152 nan 8.230 nan 0.000 0.473 321 L N 5.333 126.515 121.223 -0.068 0.000 2.439 321 L HA 0.504 4.843 4.340 -0.002 0.000 0.259 321 L C -1.697 174.975 176.870 -0.330 0.000 1.129 321 L CA -1.484 53.122 54.840 -0.390 0.000 0.803 321 L CB 0.363 42.108 42.059 -0.524 0.000 1.161 321 L HN 0.344 nan 8.230 nan 0.000 0.462 322 P HA 0.136 nan 4.420 nan 0.000 0.275 322 P C 0.208 177.247 177.300 -0.436 0.000 1.228 322 P CA -0.327 62.554 63.100 -0.366 0.000 0.786 322 P CB 1.361 32.816 31.700 -0.408 0.000 0.927 323 S N 1.597 117.184 115.700 -0.188 0.000 2.381 323 S HA -0.231 4.238 4.470 -0.002 0.000 0.230 323 S C 1.569 176.067 174.600 -0.171 0.000 1.052 323 S CA 2.146 60.267 58.200 -0.132 0.000 1.068 323 S CB -1.142 62.051 63.200 -0.012 0.000 0.918 323 S HN 0.742 nan 8.310 nan 0.000 0.448 324 F N 1.603 121.457 119.950 -0.160 0.000 2.216 324 F HA 0.118 4.644 4.527 -0.002 0.000 0.300 324 F C 2.084 177.756 175.800 -0.215 0.000 1.085 324 F CA 0.646 58.546 58.000 -0.167 0.000 1.326 324 F CB -0.799 38.096 39.000 -0.174 0.000 1.027 324 F HN 0.157 nan 8.300 nan 0.000 0.497 325 A N 0.665 122.728 122.820 -1.261 0.000 1.911 325 A HA 0.005 4.324 4.320 -0.002 0.000 0.212 325 A C 2.299 179.555 177.584 -0.546 0.000 1.189 325 A CA 0.938 52.388 52.037 -0.979 0.000 0.639 325 A CB -0.723 17.482 19.000 -1.324 0.000 0.839 325 A HN 0.396 nan 8.150 nan 0.000 0.449 326 K N 0.301 120.409 120.400 -0.486 0.000 2.113 326 K HA -0.243 4.076 4.320 -0.002 0.000 0.208 326 K C 2.090 178.575 176.600 -0.192 0.000 1.047 326 K CA 1.962 58.077 56.287 -0.287 0.000 0.928 326 K CB -0.163 32.206 32.500 -0.219 0.000 0.716 326 K HN 0.441 nan 8.250 nan 0.000 0.446 327 K N 0.213 120.512 120.400 -0.169 0.000 1.991 327 K HA -0.167 4.152 4.320 -0.002 0.000 0.212 327 K C 1.853 178.398 176.600 -0.091 0.000 1.049 327 K CA 2.011 58.240 56.287 -0.097 0.000 0.932 327 K CB -0.149 32.317 32.500 -0.057 0.000 0.717 327 K HN 0.000 nan 8.250 nan 0.000 0.441 328 V N 1.470 121.319 119.914 -0.108 0.000 2.261 328 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 328 V C 2.370 178.401 176.094 -0.104 0.000 1.047 328 V CA 2.072 64.317 62.300 -0.091 0.000 1.015 328 V CB -0.451 31.318 31.823 -0.090 0.000 0.642 328 V HN 0.344 nan 8.190 nan 0.000 0.446 329 I N -0.156 120.318 120.570 -0.161 0.000 2.113 329 I HA -0.188 3.981 4.170 -0.002 0.000 0.238 329 I C 1.254 177.319 176.117 -0.086 0.000 1.070 329 I CA 0.911 62.122 61.300 -0.148 0.000 1.332 329 I CB -0.755 37.103 38.000 -0.237 0.000 1.044 329 I HN 0.546 nan 8.210 nan 0.000 0.402 330 E N 0.000 120.148 120.200 -0.087 0.000 2.725 330 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 330 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 330 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440