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 1k6m_1_A DATA FIRST_RESID 39 DATA SEQUENCE NSPTMVIMVG LPARGKTYIS TKLTRYLNFI GTPTKVFNLG QYRREAVSYK DATA SEQUENCE NYEFFLPDNM EALQIRKQCA LAALKDVHNY LSHEEGHVAV FDATNTTRER DATA SEQUENCE RSLILQFAKE HGYKVFFIES ICNDPGIIAE NIRQVKLGSP DYIDCDREKV DATA SEQUENCE LEDFLKRIEC YEVNYQPLDE ELDSHLSYIK IFDVGTRYMV NRVQDHIQSR DATA SEQUENCE TVYYLMNIHV TPRSIYLCRH GESELNIRGR IGGDSGLSVR GKQYAYALAN DATA SEQUENCE FIQSQGISSL KVFTSRMKRT IQTAEALGVP YEQFKALNEI DAGVCEEMTY DATA SEQUENCE EEIQEHYPEE FALRDQDKYR YRYPKGESYE DLVQRLEPVI MELERQENVL DATA SEQUENCE VICHQAVMRC LLAYFLDKSS EELPYLKCPL HTVLKLTPVA YGCKVESIYL DATA SEQUENCE NVEAVNTHRE KPENVDITRE PEEALDTVPA HY 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 39 N HA 0.000 nan 4.740 nan 0.000 0.220 39 N C 0.000 175.464 175.510 -0.077 0.000 1.280 39 N CA 0.000 53.012 53.050 -0.064 0.000 0.885 39 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 40 S N 3.221 118.901 115.700 -0.033 0.000 2.554 40 S HA 0.642 5.112 4.470 -0.001 0.000 0.278 40 S C -2.474 172.118 174.600 -0.014 0.000 1.242 40 S CA -0.937 57.260 58.200 -0.005 0.000 1.051 40 S CB 1.514 64.743 63.200 0.048 0.000 0.986 40 S HN 0.242 nan 8.310 nan 0.000 0.502 41 P HA 0.203 nan 4.420 nan 0.000 0.272 41 P C -0.450 176.842 177.300 -0.013 0.000 1.243 41 P CA -0.117 62.930 63.100 -0.089 0.000 0.803 41 P CB 0.141 31.709 31.700 -0.219 0.000 0.974 42 T N 0.255 114.793 114.554 -0.027 0.000 2.909 42 T HA 0.560 4.909 4.350 -0.001 0.000 0.299 42 T C -0.223 174.499 174.700 0.037 0.000 1.073 42 T CA -0.464 61.660 62.100 0.040 0.000 0.999 42 T CB 1.053 69.959 68.868 0.063 0.000 1.098 42 T HN 0.249 nan 8.240 nan 0.000 0.477 43 M N 2.462 122.105 119.600 0.072 0.000 2.243 43 M HA 0.512 4.992 4.480 -0.001 0.000 0.324 43 M C -1.013 175.330 176.300 0.072 0.000 1.031 43 M CA -0.953 54.391 55.300 0.073 0.000 0.949 43 M CB 2.023 34.663 32.600 0.067 0.000 1.615 43 M HN 0.234 nan 8.290 nan 0.000 0.430 44 V N 5.213 125.201 119.914 0.124 0.000 2.370 44 V HA 0.426 4.546 4.120 -0.001 0.000 0.283 44 V C -0.162 175.997 176.094 0.107 0.000 1.023 44 V CA -0.637 61.757 62.300 0.157 0.000 0.857 44 V CB 1.575 33.534 31.823 0.227 0.000 0.985 44 V HN 0.610 nan 8.190 nan 0.000 0.443 45 I N 5.928 126.473 120.570 -0.042 0.000 2.330 45 I HA 0.400 4.570 4.170 -0.001 0.000 0.289 45 I C 0.079 176.272 176.117 0.127 0.000 1.001 45 I CA -0.775 60.520 61.300 -0.008 0.000 1.193 45 I CB 1.432 39.240 38.000 -0.319 0.000 1.345 45 I HN 0.429 nan 8.210 nan 0.000 0.461 46 M N 6.505 126.211 119.600 0.178 0.000 2.217 46 M HA 0.331 4.811 4.480 -0.001 0.000 0.354 46 M C -0.161 176.241 176.300 0.170 0.000 1.225 46 M CA -0.311 55.086 55.300 0.161 0.000 1.137 46 M CB 0.970 33.645 32.600 0.126 0.000 1.576 46 M HN 0.216 nan 8.290 nan 0.000 0.461 47 V N 1.824 121.823 119.914 0.142 0.000 2.623 47 V HA 0.956 5.075 4.120 -0.001 0.000 0.304 47 V C 0.130 176.254 176.094 0.050 0.000 1.054 47 V CA -0.576 61.799 62.300 0.124 0.000 0.882 47 V CB 1.836 33.756 31.823 0.162 0.000 1.002 47 V HN 1.058 nan 8.190 nan 0.000 0.424 48 G N 3.234 112.004 108.800 -0.050 0.000 2.358 48 G HA2 0.321 4.280 3.960 -0.001 0.000 0.303 48 G HA3 0.321 4.280 3.960 -0.001 0.000 0.303 48 G C -1.406 173.297 174.900 -0.328 0.000 1.537 48 G CA -1.053 43.946 45.100 -0.168 0.000 0.928 48 G HN 0.640 nan 8.290 nan 0.000 0.656 49 L N 0.745 121.717 121.223 -0.419 0.000 2.479 49 L HA 0.282 4.621 4.340 -0.001 0.000 0.270 49 L C -1.745 174.964 176.870 -0.268 0.000 1.236 49 L CA -1.352 53.252 54.840 -0.393 0.000 0.823 49 L CB 0.487 42.383 42.059 -0.271 0.000 1.098 49 L HN 0.267 nan 8.230 nan 0.000 0.500 50 P HA 0.089 nan 4.420 nan 0.000 0.271 50 P C -0.303 177.033 177.300 0.059 0.000 1.216 50 P CA 0.224 63.226 63.100 -0.164 0.000 0.776 50 P CB 0.893 32.389 31.700 -0.340 0.000 0.881 51 A N 2.049 124.940 122.820 0.120 0.000 3.002 51 A HA -0.214 4.105 4.320 -0.001 0.000 0.272 51 A C 1.053 178.652 177.584 0.026 0.000 1.421 51 A CA 0.636 52.722 52.037 0.082 0.000 0.766 51 A CB -2.403 16.675 19.000 0.130 0.000 1.034 51 A HN 0.513 nan 8.150 nan 0.000 0.541 52 R N -0.734 119.775 120.500 0.016 0.000 2.437 52 R HA 0.432 4.771 4.340 -0.001 0.000 0.257 52 R C 1.538 177.857 176.300 0.033 0.000 0.927 52 R CA 1.506 57.613 56.100 0.011 0.000 1.078 52 R CB 0.465 30.763 30.300 -0.003 0.000 1.161 52 R HN 1.935 nan 8.270 nan 0.000 0.529 53 G N 0.925 109.759 108.800 0.056 0.000 2.149 53 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.235 53 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.235 53 G C 0.679 175.691 174.900 0.187 0.000 1.018 53 G CA 0.499 45.670 45.100 0.119 0.000 0.728 53 G HN 0.324 nan 8.290 nan 0.000 0.508 54 K N -0.725 119.750 120.400 0.126 0.000 2.025 54 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 54 K C 2.554 179.228 176.600 0.124 0.000 1.049 54 K CA 1.717 58.072 56.287 0.113 0.000 0.933 54 K CB -0.245 32.289 32.500 0.057 0.000 0.714 54 K HN 0.315 nan 8.250 nan 0.000 0.438 55 T N 0.620 115.237 114.554 0.104 0.000 2.867 55 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 55 T C 1.541 176.323 174.700 0.137 0.000 1.057 55 T CA 1.049 63.167 62.100 0.031 0.000 1.136 55 T CB -0.312 68.479 68.868 -0.128 0.000 0.874 55 T HN 0.280 nan 8.240 nan 0.000 0.466 56 Y N 1.604 122.018 120.300 0.191 0.000 2.145 56 Y HA -0.059 4.490 4.550 -0.001 0.000 0.286 56 Y C 1.944 177.934 175.900 0.150 0.000 1.145 56 Y CA 1.061 59.314 58.100 0.255 0.000 1.148 56 Y CB -0.383 38.196 38.460 0.197 0.000 0.981 56 Y HN 0.158 nan 8.280 nan 0.000 0.507 57 I N -0.960 119.750 120.570 0.233 0.000 2.315 57 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 57 I C 2.593 178.759 176.117 0.081 0.000 1.117 57 I CA 1.306 62.685 61.300 0.133 0.000 1.404 57 I CB -0.576 37.548 38.000 0.207 0.000 1.071 57 I HN 0.148 nan 8.210 nan 0.000 0.419 58 S N 0.362 116.108 115.700 0.077 0.000 2.353 58 S HA -0.192 4.278 4.470 -0.001 0.000 0.222 58 S C 2.083 176.685 174.600 0.003 0.000 1.035 58 S CA 2.191 60.420 58.200 0.049 0.000 1.025 58 S CB -0.297 62.915 63.200 0.021 0.000 0.902 58 S HN 0.477 nan 8.310 nan 0.000 0.440 59 T N 2.218 116.750 114.554 -0.038 0.000 2.622 59 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 59 T C 1.830 176.485 174.700 -0.074 0.000 1.047 59 T CA 1.243 63.300 62.100 -0.071 0.000 1.159 59 T CB -0.313 68.516 68.868 -0.065 0.000 0.863 59 T HN 0.379 nan 8.240 nan 0.000 0.422 60 K N 0.611 120.942 120.400 -0.116 0.000 2.032 60 K HA -0.011 4.308 4.320 -0.001 0.000 0.209 60 K C 2.360 179.030 176.600 0.117 0.000 1.048 60 K CA 1.025 57.296 56.287 -0.027 0.000 0.927 60 K CB -0.451 31.992 32.500 -0.095 0.000 0.712 60 K HN 0.234 nan 8.250 nan 0.000 0.441 61 L N 0.953 122.265 121.223 0.149 0.000 2.056 61 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 61 L C 2.146 179.025 176.870 0.014 0.000 1.078 61 L CA 1.553 56.447 54.840 0.089 0.000 0.749 61 L CB -0.578 41.579 42.059 0.163 0.000 0.901 61 L HN 0.303 nan 8.230 nan 0.000 0.433 62 T N -0.074 114.490 114.554 0.017 0.000 2.684 62 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 62 T C 1.884 176.570 174.700 -0.023 0.000 1.036 62 T CA 1.448 63.545 62.100 -0.004 0.000 1.148 62 T CB -0.202 68.644 68.868 -0.036 0.000 0.863 62 T HN 0.410 nan 8.240 nan 0.000 0.436 63 R N 0.213 120.688 120.500 -0.041 0.000 2.070 63 R HA -0.115 4.224 4.340 -0.001 0.000 0.233 63 R C 2.285 178.594 176.300 0.015 0.000 1.137 63 R CA 1.554 57.624 56.100 -0.051 0.000 0.945 63 R CB -1.218 28.992 30.300 -0.151 0.000 0.845 63 R HN 0.453 nan 8.270 nan 0.000 0.430 64 Y N 2.497 122.705 120.300 -0.154 0.000 2.040 64 Y HA -0.269 4.281 4.550 -0.001 0.000 0.275 64 Y C 2.324 178.183 175.900 -0.069 0.000 1.171 64 Y CA 1.697 59.684 58.100 -0.187 0.000 1.123 64 Y CB -0.626 37.236 38.460 -0.996 0.000 0.963 64 Y HN -0.067 nan 8.280 nan 0.000 0.493 65 L N 0.098 121.211 121.223 -0.184 0.000 2.013 65 L HA -0.320 4.020 4.340 -0.001 0.000 0.212 65 L C 2.375 179.160 176.870 -0.142 0.000 1.073 65 L CA 1.665 56.397 54.840 -0.180 0.000 0.753 65 L CB -0.793 41.252 42.059 -0.023 0.000 0.890 65 L HN 0.345 nan 8.230 nan 0.000 0.432 66 N N -0.086 118.575 118.700 -0.065 0.000 2.069 66 N HA -0.229 4.510 4.740 -0.001 0.000 0.191 66 N C 1.753 177.237 175.510 -0.044 0.000 1.031 66 N CA 1.381 54.402 53.050 -0.048 0.000 0.852 66 N CB -0.446 38.031 38.487 -0.017 0.000 1.018 66 N HN 0.180 nan 8.380 nan 0.000 0.423 67 F N 2.199 122.060 119.950 -0.148 0.000 2.120 67 F HA -0.116 4.411 4.527 -0.001 0.000 0.300 67 F C 1.848 177.542 175.800 -0.177 0.000 1.095 67 F CA 1.106 59.040 58.000 -0.111 0.000 1.249 67 F CB -0.249 38.745 39.000 -0.009 0.000 0.995 67 F HN 0.047 nan 8.300 nan 0.000 0.480 68 I N -2.171 118.256 120.570 -0.239 0.000 3.749 68 I HA 0.405 4.575 4.170 -0.001 0.000 0.314 68 I C 1.243 177.234 176.117 -0.210 0.000 1.278 68 I CA 0.649 61.780 61.300 -0.282 0.000 1.158 68 I CB -0.697 37.105 38.000 -0.331 0.000 1.018 68 I HN 0.247 nan 8.210 nan 0.000 0.435 69 G N 0.976 109.658 108.800 -0.197 0.000 2.131 69 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.223 69 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.223 69 G C 0.129 174.923 174.900 -0.176 0.000 0.990 69 G CA 0.122 45.122 45.100 -0.166 0.000 0.671 69 G HN 0.431 nan 8.290 nan 0.000 0.521 70 T N 2.594 117.055 114.554 -0.155 0.000 2.893 70 T HA 0.514 4.864 4.350 -0.001 0.000 0.324 70 T C -2.584 172.043 174.700 -0.122 0.000 1.082 70 T CA -1.103 60.911 62.100 -0.143 0.000 0.983 70 T CB 2.118 70.973 68.868 -0.022 0.000 1.005 70 T HN 0.026 nan 8.240 nan 0.000 0.475 71 P HA 0.133 nan 4.420 nan 0.000 0.254 71 P C -0.472 176.913 177.300 0.142 0.000 1.186 71 P CA 0.287 63.346 63.100 -0.068 0.000 0.868 71 P CB -0.046 31.556 31.700 -0.164 0.000 0.856 72 T N 3.764 118.404 114.554 0.143 0.000 2.863 72 T HA 0.541 4.890 4.350 -0.001 0.000 0.285 72 T C -0.475 174.264 174.700 0.065 0.000 1.009 72 T CA -0.710 61.497 62.100 0.179 0.000 0.989 72 T CB 1.954 70.876 68.868 0.091 0.000 1.004 72 T HN 0.165 nan 8.240 nan 0.000 0.455 73 K N 1.646 122.013 120.400 -0.055 0.000 2.469 73 K HA 0.708 5.027 4.320 -0.001 0.000 0.254 73 K C -1.516 174.844 176.600 -0.399 0.000 0.939 73 K CA -0.687 55.349 56.287 -0.420 0.000 0.812 73 K CB 1.892 33.762 32.500 -1.050 0.000 1.301 73 K HN 0.357 nan 8.250 nan 0.000 0.433 74 V N 3.777 123.400 119.914 -0.484 0.000 2.532 74 V HA 0.487 4.606 4.120 -0.001 0.000 0.295 74 V C -0.984 174.720 176.094 -0.651 0.000 1.041 74 V CA -0.498 61.598 62.300 -0.339 0.000 0.926 74 V CB 1.060 32.757 31.823 -0.209 0.000 0.992 74 V HN 0.581 nan 8.190 nan 0.000 0.457 75 F N 3.314 123.191 119.950 -0.121 0.000 2.430 75 F HA 0.394 4.921 4.527 -0.001 0.000 0.362 75 F C 0.355 176.053 175.800 -0.170 0.000 1.103 75 F CA -0.553 57.384 58.000 -0.105 0.000 1.045 75 F CB 0.931 39.832 39.000 -0.165 0.000 1.276 75 F HN 0.406 nan 8.300 nan 0.000 0.444 76 N N 4.425 123.146 118.700 0.035 0.000 2.426 76 N HA 0.233 4.973 4.740 -0.001 0.000 0.257 76 N C 0.855 176.444 175.510 0.131 0.000 1.002 76 N CA -0.108 52.937 53.050 -0.008 0.000 0.942 76 N CB 1.148 39.591 38.487 -0.073 0.000 1.112 76 N HN 0.696 nan 8.380 nan 0.000 0.499 77 L N 3.063 124.301 121.223 0.026 0.000 2.056 77 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 77 L C 2.337 179.309 176.870 0.169 0.000 1.078 77 L CA 1.236 56.136 54.840 0.100 0.000 0.749 77 L CB -0.610 41.436 42.059 -0.023 0.000 0.901 77 L HN 0.660 nan 8.230 nan 0.000 0.433 78 G N -0.650 108.204 108.800 0.089 0.000 2.503 78 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.221 78 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.221 78 G C 1.463 176.387 174.900 0.039 0.000 1.131 78 G CA 0.500 45.644 45.100 0.073 0.000 0.756 78 G HN 0.405 nan 8.290 nan 0.000 0.572 79 Q N -0.562 119.248 119.800 0.016 0.000 1.975 79 Q HA -0.165 4.175 4.340 -0.001 0.000 0.205 79 Q C 2.386 178.342 176.000 -0.073 0.000 0.990 79 Q CA 1.673 57.426 55.803 -0.082 0.000 0.845 79 Q CB -0.410 28.214 28.738 -0.190 0.000 0.913 79 Q HN 0.620 nan 8.270 nan 0.000 0.420 80 Y N 0.751 121.031 120.300 -0.034 0.000 2.069 80 Y HA -0.325 4.225 4.550 -0.001 0.000 0.278 80 Y C 2.648 178.544 175.900 -0.007 0.000 1.175 80 Y CA 1.965 60.060 58.100 -0.010 0.000 1.134 80 Y CB -0.500 37.963 38.460 0.005 0.000 0.965 80 Y HN 0.149 nan 8.280 nan 0.000 0.498 81 R N 0.736 121.340 120.500 0.174 0.000 2.112 81 R HA -0.241 4.098 4.340 -0.001 0.000 0.242 81 R C 2.211 178.491 176.300 -0.033 0.000 1.137 81 R CA 2.171 58.312 56.100 0.069 0.000 0.944 81 R CB -0.306 30.019 30.300 0.042 0.000 0.857 81 R HN 0.295 nan 8.270 nan 0.000 0.435 82 R N -0.068 120.395 120.500 -0.062 0.000 2.237 82 R HA -0.103 4.236 4.340 -0.001 0.000 0.219 82 R C 1.712 177.982 176.300 -0.048 0.000 1.080 82 R CA 1.268 57.308 56.100 -0.100 0.000 0.995 82 R CB -0.056 30.172 30.300 -0.120 0.000 0.875 82 R HN 0.411 nan 8.270 nan 0.000 0.462 83 E N -0.290 119.893 120.200 -0.030 0.000 2.502 83 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 83 E C 0.454 177.065 176.600 0.017 0.000 1.062 83 E CA 0.109 56.499 56.400 -0.016 0.000 0.867 83 E CB 0.377 30.053 29.700 -0.041 0.000 0.888 83 E HN 0.346 nan 8.360 nan 0.000 0.510 84 A N -0.715 122.115 122.820 0.018 0.000 3.078 84 A HA 0.330 4.650 4.320 -0.001 0.000 0.206 84 A C 1.105 178.698 177.584 0.014 0.000 1.967 84 A CA -0.237 51.823 52.037 0.037 0.000 1.845 84 A CB -0.432 18.612 19.000 0.073 0.000 1.345 84 A HN 0.041 nan 8.150 nan 0.000 0.393 85 V N -0.883 119.031 119.914 -0.000 0.000 3.254 85 V HA 0.220 4.340 4.120 -0.001 0.000 0.163 85 V C 1.554 177.606 176.094 -0.069 0.000 0.803 85 V CA 1.359 63.648 62.300 -0.019 0.000 1.254 85 V CB 0.030 31.863 31.823 0.017 0.000 0.935 85 V HN 0.825 nan 8.190 nan 0.000 0.363 86 S N -3.992 111.623 115.700 -0.141 0.000 4.151 86 S HA 0.322 4.791 4.470 -0.001 0.000 0.220 86 S C 0.583 175.079 174.600 -0.173 0.000 1.151 86 S CA -0.095 58.075 58.200 -0.051 0.000 1.347 86 S CB -0.343 62.940 63.200 0.139 0.000 1.781 86 S HN 0.394 nan 8.310 nan 0.000 0.681 87 Y N 1.571 121.782 120.300 -0.150 0.000 2.217 87 Y HA 0.362 4.912 4.550 -0.001 0.000 0.286 87 Y C 2.305 178.107 175.900 -0.163 0.000 1.117 87 Y CA 1.291 59.300 58.100 -0.153 0.000 1.113 87 Y CB -0.945 37.450 38.460 -0.109 0.000 1.053 87 Y HN 0.375 nan 8.280 nan 0.000 0.501 88 K N 0.941 121.375 120.400 0.057 0.000 1.974 88 K HA -0.205 4.115 4.320 -0.001 0.000 0.233 88 K C 0.183 176.776 176.600 -0.013 0.000 1.017 88 K CA 1.916 58.210 56.287 0.012 0.000 1.030 88 K CB -0.823 31.688 32.500 0.020 0.000 0.728 88 K HN 0.204 nan 8.250 nan 0.000 0.455 89 N N -1.344 117.339 118.700 -0.029 0.000 2.483 89 N HA 0.098 4.838 4.740 -0.001 0.000 0.285 89 N C 0.701 176.223 175.510 0.020 0.000 1.210 89 N CA 0.093 53.113 53.050 -0.049 0.000 0.931 89 N CB 0.702 39.043 38.487 -0.244 0.000 1.220 89 N HN 0.286 nan 8.380 nan 0.000 0.542 90 Y N -0.860 119.570 120.300 0.217 0.000 2.546 90 Y HA 0.280 4.830 4.550 -0.001 0.000 0.287 90 Y C 1.473 177.545 175.900 0.287 0.000 1.158 90 Y CA 0.421 58.719 58.100 0.330 0.000 1.307 90 Y CB -0.195 38.390 38.460 0.208 0.000 1.036 90 Y HN 0.506 nan 8.280 nan 0.000 0.532 91 E N 0.351 120.056 120.200 -0.825 0.000 2.204 91 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 91 E C 1.376 177.863 176.600 -0.189 0.000 0.989 91 E CA 1.075 57.152 56.400 -0.538 0.000 0.824 91 E CB -0.329 29.052 29.700 -0.531 0.000 0.756 91 E HN 0.624 nan 8.360 nan 0.000 0.477 92 F N -0.153 119.609 119.950 -0.313 0.000 2.333 92 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 92 F C 1.149 176.608 175.800 -0.569 0.000 1.083 92 F CA 1.139 58.878 58.000 -0.436 0.000 1.395 92 F CB 0.100 38.764 39.000 -0.560 0.000 1.056 92 F HN -0.075 nan 8.300 nan 0.000 0.529 93 F N 0.151 120.170 119.950 0.115 0.000 2.727 93 F HA 0.224 4.750 4.527 -0.001 0.000 0.302 93 F C 0.640 176.392 175.800 -0.080 0.000 1.097 93 F CA -0.282 57.732 58.000 0.024 0.000 1.330 93 F CB -0.190 38.900 39.000 0.149 0.000 1.084 93 F HN -0.293 nan 8.300 nan 0.000 0.578 94 L N 2.462 123.708 121.223 0.038 0.000 2.455 94 L HA 0.021 4.361 4.340 -0.001 0.000 0.272 94 L C -1.119 175.714 176.870 -0.063 0.000 1.174 94 L CA -1.316 53.539 54.840 0.024 0.000 0.869 94 L CB 0.784 42.848 42.059 0.009 0.000 1.130 94 L HN -0.091 nan 8.230 nan 0.000 0.474 95 P HA -0.193 nan 4.420 nan 0.000 0.218 95 P C 0.825 178.084 177.300 -0.069 0.000 1.148 95 P CA 1.187 64.246 63.100 -0.068 0.000 0.822 95 P CB 0.056 31.732 31.700 -0.040 0.000 0.784 96 D N -2.040 118.328 120.400 -0.054 0.000 2.269 96 D HA -0.141 4.498 4.640 -0.001 0.000 0.208 96 D C 0.918 177.167 176.300 -0.085 0.000 0.963 96 D CA 0.508 54.475 54.000 -0.055 0.000 0.864 96 D CB -1.463 39.317 40.800 -0.034 0.000 0.936 96 D HN -0.048 nan 8.370 nan 0.000 0.505 97 N N 0.600 119.226 118.700 -0.122 0.000 2.892 97 N HA 0.010 4.749 4.740 -0.001 0.000 0.300 97 N C 0.529 175.916 175.510 -0.205 0.000 1.211 97 N CA -0.037 52.905 53.050 -0.180 0.000 1.158 97 N CB 0.120 38.450 38.487 -0.261 0.000 1.455 97 N HN 0.237 nan 8.380 nan 0.000 0.524 98 M N 0.204 119.718 119.600 -0.144 0.000 2.213 98 M HA -0.096 4.384 4.480 -0.001 0.000 0.263 98 M C 1.850 178.060 176.300 -0.151 0.000 1.062 98 M CA 1.327 56.550 55.300 -0.128 0.000 1.105 98 M CB -0.448 32.101 32.600 -0.085 0.000 1.385 98 M HN 0.354 nan 8.290 nan 0.000 0.417 99 E N 0.944 121.050 120.200 -0.156 0.000 2.058 99 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 99 E C 2.121 178.578 176.600 -0.238 0.000 0.997 99 E CA 1.505 57.815 56.400 -0.151 0.000 0.801 99 E CB -0.118 29.509 29.700 -0.122 0.000 0.746 99 E HN 0.548 nan 8.360 nan 0.000 0.450 100 A N 0.887 123.457 122.820 -0.417 0.000 1.902 100 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 100 A C 2.204 179.423 177.584 -0.608 0.000 1.181 100 A CA 1.238 52.764 52.037 -0.852 0.000 0.623 100 A CB -0.724 17.474 19.000 -1.337 0.000 0.818 100 A HN 0.330 nan 8.150 nan 0.000 0.443 101 L N -0.758 120.235 121.223 -0.383 0.000 2.127 101 L HA -0.240 4.100 4.340 -0.001 0.000 0.211 101 L C 2.867 179.662 176.870 -0.125 0.000 1.089 101 L CA 1.267 55.977 54.840 -0.216 0.000 0.757 101 L CB -0.353 41.614 42.059 -0.154 0.000 0.899 101 L HN 0.372 nan 8.230 nan 0.000 0.434 102 Q N -0.264 119.466 119.800 -0.117 0.000 2.046 102 Q HA -0.155 4.185 4.340 -0.001 0.000 0.200 102 Q C 2.293 178.280 176.000 -0.022 0.000 0.975 102 Q CA 1.524 57.294 55.803 -0.054 0.000 0.836 102 Q CB -0.212 28.499 28.738 -0.046 0.000 0.896 102 Q HN 0.334 nan 8.270 nan 0.000 0.428 103 I N 0.806 121.361 120.570 -0.024 0.000 2.068 103 I HA -0.336 3.834 4.170 -0.001 0.000 0.238 103 I C 2.387 178.556 176.117 0.087 0.000 1.046 103 I CA 1.614 62.952 61.300 0.063 0.000 1.306 103 I CB -0.753 37.346 38.000 0.165 0.000 1.023 103 I HN 0.157 nan 8.210 nan 0.000 0.399 104 R N 0.042 120.592 120.500 0.083 0.000 2.154 104 R HA -0.208 4.132 4.340 -0.001 0.000 0.248 104 R C 2.298 178.643 176.300 0.074 0.000 1.155 104 R CA 1.249 57.419 56.100 0.116 0.000 0.979 104 R CB -0.422 29.940 30.300 0.104 0.000 0.869 104 R HN 0.303 nan 8.270 nan 0.000 0.452 105 K N 0.320 120.741 120.400 0.035 0.000 2.103 105 K HA -0.116 4.203 4.320 -0.001 0.000 0.204 105 K C 1.887 178.504 176.600 0.028 0.000 1.052 105 K CA 1.225 57.529 56.287 0.029 0.000 0.945 105 K CB 0.240 32.746 32.500 0.009 0.000 0.722 105 K HN 0.043 nan 8.250 nan 0.000 0.443 106 Q N 0.012 119.832 119.800 0.033 0.000 2.187 106 Q HA -0.025 4.315 4.340 -0.001 0.000 0.199 106 Q C 2.150 178.169 176.000 0.031 0.000 0.957 106 Q CA 0.825 56.650 55.803 0.036 0.000 0.857 106 Q CB -0.547 28.219 28.738 0.046 0.000 0.929 106 Q HN 0.279 nan 8.270 nan 0.000 0.453 107 C N -0.360 118.964 119.300 0.039 0.000 2.453 107 C HA -0.032 4.427 4.460 -0.001 0.000 0.277 107 C C 2.660 177.563 174.990 -0.145 0.000 1.262 107 C CA 0.701 59.719 59.018 0.001 0.000 1.718 107 C CB -1.189 26.599 27.740 0.081 0.000 2.031 107 C HN 0.600 nan 8.230 nan 0.000 0.480 108 A N 0.334 123.129 122.820 -0.042 0.000 1.940 108 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 108 A C 2.077 179.653 177.584 -0.013 0.000 1.176 108 A CA 1.567 53.611 52.037 0.011 0.000 0.631 108 A CB -0.580 18.477 19.000 0.095 0.000 0.814 108 A HN 0.642 nan 8.150 nan 0.000 0.446 109 L N -1.215 119.991 121.223 -0.029 0.000 2.179 109 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 109 L C 3.060 179.913 176.870 -0.028 0.000 1.096 109 L CA 0.719 55.543 54.840 -0.027 0.000 0.779 109 L CB -0.649 41.417 42.059 0.012 0.000 0.922 109 L HN 0.429 nan 8.230 nan 0.000 0.443 110 A N 0.739 123.532 122.820 -0.045 0.000 1.851 110 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 110 A C 2.596 180.135 177.584 -0.076 0.000 1.195 110 A CA 1.966 54.002 52.037 -0.001 0.000 0.622 110 A CB -0.922 18.115 19.000 0.061 0.000 0.831 110 A HN 0.363 nan 8.150 nan 0.000 0.444 111 A N -0.427 122.138 122.820 -0.424 0.000 1.927 111 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 111 A C 2.197 179.702 177.584 -0.132 0.000 1.185 111 A CA 1.861 53.606 52.037 -0.487 0.000 0.639 111 A CB -0.752 17.751 19.000 -0.828 0.000 0.820 111 A HN 0.513 nan 8.150 nan 0.000 0.451 112 L N -1.062 120.098 121.223 -0.105 0.000 2.141 112 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 112 L C 2.607 179.468 176.870 -0.015 0.000 1.094 112 L CA 1.463 56.117 54.840 -0.310 0.000 0.763 112 L CB -0.401 41.265 42.059 -0.656 0.000 0.908 112 L HN 0.360 nan 8.230 nan 0.000 0.437 113 K N 0.127 120.580 120.400 0.089 0.000 2.009 113 K HA -0.203 4.117 4.320 -0.001 0.000 0.210 113 K C 1.747 178.488 176.600 0.236 0.000 1.049 113 K CA 1.857 58.270 56.287 0.209 0.000 0.929 113 K CB -0.282 32.320 32.500 0.171 0.000 0.714 113 K HN 0.317 nan 8.250 nan 0.000 0.440 114 D N 0.558 121.073 120.400 0.192 0.000 2.123 114 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 114 D C 2.030 178.419 176.300 0.149 0.000 0.992 114 D CA 0.969 55.123 54.000 0.257 0.000 0.833 114 D CB -0.449 40.603 40.800 0.419 0.000 0.954 114 D HN -0.028 nan 8.370 nan 0.000 0.455 115 V N 1.281 121.083 119.914 -0.186 0.000 2.332 115 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 115 V C 2.443 178.601 176.094 0.106 0.000 1.055 115 V CA 1.816 63.894 62.300 -0.368 0.000 1.038 115 V CB -0.707 30.897 31.823 -0.365 0.000 0.651 115 V HN 0.407 nan 8.190 nan 0.000 0.450 116 H N 1.418 120.628 119.070 0.234 0.000 2.293 116 H HA -0.179 4.377 4.556 -0.001 0.000 0.300 116 H C 2.321 177.655 175.328 0.009 0.000 1.082 116 H CA 2.061 58.190 56.048 0.135 0.000 1.308 116 H CB -0.243 29.477 29.762 -0.069 0.000 1.375 116 H HN 0.628 nan 8.280 nan 0.000 0.495 117 N N -0.306 118.332 118.700 -0.104 0.000 2.453 117 N HA -0.191 4.548 4.740 -0.001 0.000 0.183 117 N C 1.929 177.438 175.510 -0.002 0.000 1.041 117 N CA 0.773 53.750 53.050 -0.122 0.000 0.900 117 N CB -0.633 37.982 38.487 0.213 0.000 0.961 117 N HN 0.419 nan 8.380 nan 0.000 0.443 118 Y N 1.552 121.849 120.300 -0.004 0.000 2.184 118 Y HA 0.081 4.631 4.550 -0.001 0.000 0.290 118 Y C 2.063 177.949 175.900 -0.022 0.000 1.129 118 Y CA 1.146 59.290 58.100 0.073 0.000 1.144 118 Y CB -0.233 38.391 38.460 0.273 0.000 0.995 118 Y HN -0.014 nan 8.280 nan 0.000 0.513 119 L N -1.342 119.718 121.223 -0.271 0.000 2.375 119 L HA 0.008 4.347 4.340 -0.001 0.000 0.215 119 L C 2.073 178.750 176.870 -0.321 0.000 1.108 119 L CA 0.851 55.445 54.840 -0.411 0.000 0.830 119 L CB -0.253 41.492 42.059 -0.524 0.000 0.959 119 L HN 0.054 nan 8.230 nan 0.000 0.457 120 S N -1.924 113.532 115.700 -0.406 0.000 2.497 120 S HA 0.073 4.542 4.470 -0.001 0.000 0.221 120 S C 1.520 175.818 174.600 -0.504 0.000 1.037 120 S CA 0.134 58.029 58.200 -0.508 0.000 0.920 120 S CB 0.179 62.831 63.200 -0.914 0.000 0.800 120 S HN 0.411 nan 8.310 nan 0.000 0.505 121 H N 0.720 119.678 119.070 -0.186 0.000 2.657 121 H HA 0.327 4.883 4.556 -0.001 0.000 0.262 121 H C 1.085 176.369 175.328 -0.072 0.000 0.965 121 H CA 0.397 56.386 56.048 -0.099 0.000 1.184 121 H CB 0.024 29.745 29.762 -0.069 0.000 1.443 121 H HN 0.360 nan 8.280 nan 0.000 0.462 122 E N 1.114 121.320 120.200 0.009 0.000 2.489 122 E HA 0.005 4.355 4.350 -0.001 0.000 0.193 122 E C -0.194 176.340 176.600 -0.109 0.000 1.057 122 E CA 0.025 56.418 56.400 -0.012 0.000 0.866 122 E CB 0.440 30.180 29.700 0.066 0.000 0.916 122 E HN 0.347 nan 8.360 nan 0.000 0.500 123 E N -0.618 119.486 120.200 -0.160 0.000 2.868 123 E HA -0.142 4.208 4.350 -0.001 0.000 0.278 123 E C 0.274 176.761 176.600 -0.189 0.000 1.009 123 E CA 0.079 56.398 56.400 -0.135 0.000 0.856 123 E CB -1.385 28.293 29.700 -0.037 0.000 1.428 123 E HN 0.395 nan 8.360 nan 0.000 0.423 124 G N -1.275 107.173 108.800 -0.587 0.000 2.634 124 G HA2 0.198 4.157 3.960 -0.001 0.000 0.255 124 G HA3 0.198 4.157 3.960 -0.001 0.000 0.255 124 G C 0.194 175.017 174.900 -0.127 0.000 1.205 124 G CA -0.180 44.461 45.100 -0.765 0.000 0.884 124 G HN 0.196 nan 8.290 nan 0.000 0.549 125 H N -1.329 117.643 119.070 -0.163 0.000 2.594 125 H HA 0.329 4.885 4.556 -0.001 0.000 0.274 125 H C 0.248 175.574 175.328 -0.004 0.000 0.982 125 H CA 0.139 56.144 56.048 -0.072 0.000 1.228 125 H CB 0.906 30.649 29.762 -0.032 0.000 1.447 125 H HN 0.190 nan 8.280 nan 0.000 0.485 126 V N 0.682 120.741 119.914 0.242 0.000 2.668 126 V HA 0.711 4.830 4.120 -0.001 0.000 0.304 126 V C -0.846 175.458 176.094 0.349 0.000 1.071 126 V CA -0.979 61.449 62.300 0.213 0.000 0.894 126 V CB 1.792 33.717 31.823 0.171 0.000 1.008 126 V HN 0.337 nan 8.190 nan 0.000 0.425 127 A N 4.429 127.427 122.820 0.296 0.000 2.318 127 A HA 0.850 5.170 4.320 -0.001 0.000 0.317 127 A C -0.807 176.971 177.584 0.324 0.000 1.159 127 A CA -0.541 51.749 52.037 0.422 0.000 0.799 127 A CB 1.469 20.635 19.000 0.276 0.000 1.194 127 A HN 0.706 nan 8.150 nan 0.000 0.479 128 V N 2.826 122.958 119.914 0.364 0.000 2.370 128 V HA 0.264 4.383 4.120 -0.001 0.000 0.279 128 V C -0.643 175.653 176.094 0.337 0.000 1.029 128 V CA -0.170 62.295 62.300 0.276 0.000 0.870 128 V CB 0.750 32.676 31.823 0.172 0.000 0.984 128 V HN 0.756 nan 8.190 nan 0.000 0.451 129 F N 4.131 124.152 119.950 0.118 0.000 2.377 129 F HA 0.344 4.870 4.527 -0.001 0.000 0.360 129 F C 0.459 176.307 175.800 0.080 0.000 1.147 129 F CA -0.668 57.379 58.000 0.079 0.000 1.170 129 F CB 0.529 39.516 39.000 -0.021 0.000 1.339 129 F HN 0.524 nan 8.300 nan 0.000 0.552 130 D N 4.807 125.166 120.400 -0.069 0.000 2.411 130 D HA 0.597 5.236 4.640 -0.001 0.000 0.225 130 D C -0.803 175.453 176.300 -0.073 0.000 1.156 130 D CA 0.149 54.132 54.000 -0.029 0.000 0.874 130 D CB 0.560 41.341 40.800 -0.031 0.000 1.034 130 D HN 0.616 nan 8.370 nan 0.000 0.502 131 A N 2.190 125.017 122.820 0.012 0.000 2.540 131 A HA 0.461 4.781 4.320 -0.001 0.000 0.291 131 A C 1.116 178.727 177.584 0.046 0.000 1.083 131 A CA -0.063 51.989 52.037 0.026 0.000 0.650 131 A CB 0.338 19.373 19.000 0.059 0.000 1.292 131 A HN 0.361 nan 8.150 nan 0.000 0.435 132 T N -1.083 113.473 114.554 0.004 0.000 2.746 132 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 132 T C 0.718 175.454 174.700 0.060 0.000 1.039 132 T CA 1.503 63.571 62.100 -0.054 0.000 1.142 132 T CB -0.615 68.136 68.868 -0.196 0.000 0.866 132 T HN 1.139 nan 8.240 nan 0.000 0.444 133 N N 1.801 120.592 118.700 0.152 0.000 2.707 133 N HA -0.148 4.592 4.740 -0.001 0.000 0.253 133 N C 0.661 176.274 175.510 0.172 0.000 0.998 133 N CA 1.190 54.354 53.050 0.190 0.000 0.751 133 N CB -1.684 36.943 38.487 0.233 0.000 0.920 133 N HN 0.855 nan 8.380 nan 0.000 0.539 134 T N -3.940 110.713 114.554 0.164 0.000 3.118 134 T HA -0.010 4.340 4.350 -0.001 0.000 0.260 134 T C 1.173 176.029 174.700 0.261 0.000 1.139 134 T CA 0.888 63.114 62.100 0.209 0.000 1.085 134 T CB 0.057 68.987 68.868 0.104 0.000 0.934 134 T HN 0.499 nan 8.240 nan 0.000 0.518 135 T N -0.478 114.182 114.554 0.176 0.000 2.859 135 T HA 0.456 4.805 4.350 -0.001 0.000 0.281 135 T C 1.078 175.831 174.700 0.088 0.000 1.005 135 T CA -1.171 61.004 62.100 0.125 0.000 1.025 135 T CB 2.013 70.941 68.868 0.100 0.000 0.977 135 T HN 0.009 nan 8.240 nan 0.000 0.458 136 R N 1.153 121.685 120.500 0.054 0.000 2.105 136 R HA -0.129 4.210 4.340 -0.001 0.000 0.239 136 R C 2.133 178.460 176.300 0.046 0.000 1.135 136 R CA 1.528 57.645 56.100 0.029 0.000 0.967 136 R CB -0.319 29.989 30.300 0.013 0.000 0.861 136 R HN 0.835 nan 8.270 nan 0.000 0.442 137 E N 1.093 121.323 120.200 0.048 0.000 2.012 137 E HA -0.267 4.083 4.350 -0.001 0.000 0.197 137 E C 2.096 178.729 176.600 0.055 0.000 1.007 137 E CA 1.424 57.852 56.400 0.046 0.000 0.816 137 E CB 0.007 29.731 29.700 0.040 0.000 0.762 137 E HN 0.026 nan 8.360 nan 0.000 0.451 138 R N 0.959 121.501 120.500 0.069 0.000 2.096 138 R HA -0.157 4.183 4.340 -0.001 0.000 0.240 138 R C 2.312 178.657 176.300 0.076 0.000 1.139 138 R CA 2.061 58.207 56.100 0.076 0.000 0.952 138 R CB -0.378 29.987 30.300 0.110 0.000 0.854 138 R HN 0.129 nan 8.270 nan 0.000 0.436 139 R N -0.292 120.275 120.500 0.111 0.000 2.105 139 R HA -0.067 4.273 4.340 -0.001 0.000 0.239 139 R C 2.351 178.733 176.300 0.137 0.000 1.135 139 R CA 1.776 57.977 56.100 0.168 0.000 0.967 139 R CB -0.268 30.139 30.300 0.179 0.000 0.861 139 R HN 0.253 nan 8.270 nan 0.000 0.442 140 S N 1.395 117.152 115.700 0.095 0.000 2.368 140 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 140 S C 1.892 176.533 174.600 0.068 0.000 1.030 140 S CA 0.851 59.102 58.200 0.085 0.000 0.999 140 S CB -0.291 62.948 63.200 0.064 0.000 0.844 140 S HN 0.276 nan 8.310 nan 0.000 0.459 141 L N 1.278 122.528 121.223 0.045 0.000 2.013 141 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 141 L C 2.141 179.022 176.870 0.017 0.000 1.073 141 L CA 1.720 56.575 54.840 0.024 0.000 0.753 141 L CB -0.409 41.650 42.059 -0.001 0.000 0.890 141 L HN 0.342 nan 8.230 nan 0.000 0.432 142 I N -0.431 120.122 120.570 -0.028 0.000 2.163 142 I HA -0.355 3.815 4.170 -0.001 0.000 0.240 142 I C 2.454 178.617 176.117 0.078 0.000 1.081 142 I CA 1.233 62.481 61.300 -0.086 0.000 1.353 142 I CB -0.306 37.577 38.000 -0.194 0.000 1.054 142 I HN 0.239 nan 8.210 nan 0.000 0.407 143 L N 0.452 121.743 121.223 0.114 0.000 2.127 143 L HA -0.263 4.076 4.340 -0.001 0.000 0.211 143 L C 2.634 179.568 176.870 0.108 0.000 1.089 143 L CA 1.404 56.329 54.840 0.142 0.000 0.757 143 L CB -0.600 41.564 42.059 0.174 0.000 0.899 143 L HN 0.355 nan 8.230 nan 0.000 0.434 144 Q N 0.372 120.229 119.800 0.095 0.000 1.965 144 Q HA -0.267 4.072 4.340 -0.001 0.000 0.200 144 Q C 2.184 178.211 176.000 0.044 0.000 0.981 144 Q CA 2.057 57.893 55.803 0.055 0.000 0.834 144 Q CB -0.651 28.118 28.738 0.053 0.000 0.900 144 Q HN 0.385 nan 8.270 nan 0.000 0.426 145 F N 0.840 120.748 119.950 -0.069 0.000 2.091 145 F HA -0.250 4.276 4.527 -0.001 0.000 0.299 145 F C 1.978 177.742 175.800 -0.060 0.000 1.103 145 F CA 2.108 60.076 58.000 -0.053 0.000 1.228 145 F CB -0.778 38.234 39.000 0.020 0.000 0.984 145 F HN 0.236 nan 8.300 nan 0.000 0.477 146 A N 0.301 123.269 122.820 0.247 0.000 1.851 146 A HA -0.300 4.019 4.320 -0.001 0.000 0.216 146 A C 2.200 179.690 177.584 -0.157 0.000 1.195 146 A CA 2.229 54.327 52.037 0.103 0.000 0.622 146 A CB -1.085 18.041 19.000 0.212 0.000 0.831 146 A HN 0.494 nan 8.150 nan 0.000 0.444 147 K N -0.218 120.127 120.400 -0.092 0.000 2.044 147 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 147 K C 1.933 178.372 176.600 -0.269 0.000 1.049 147 K CA 2.098 58.309 56.287 -0.128 0.000 0.927 147 K CB -0.269 32.191 32.500 -0.066 0.000 0.713 147 K HN 0.613 nan 8.250 nan 0.000 0.443 148 E N -0.785 119.173 120.200 -0.404 0.000 2.058 148 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 148 E C 1.700 177.843 176.600 -0.761 0.000 0.997 148 E CA 1.573 57.611 56.400 -0.602 0.000 0.801 148 E CB -0.044 29.168 29.700 -0.815 0.000 0.746 148 E HN 0.486 nan 8.360 nan 0.000 0.450 149 H N -1.348 117.309 119.070 -0.688 0.000 2.539 149 H HA 0.198 4.753 4.556 -0.001 0.000 0.267 149 H C 0.961 175.815 175.328 -0.791 0.000 0.982 149 H CA 0.801 56.316 56.048 -0.887 0.000 1.146 149 H CB 0.645 29.498 29.762 -1.515 0.000 1.382 149 H HN 0.311 nan 8.280 nan 0.000 0.577 150 G N 1.039 109.573 108.800 -0.442 0.000 2.272 150 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.280 150 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.280 150 G C -0.458 174.437 174.900 -0.009 0.000 1.067 150 G CA -0.169 44.818 45.100 -0.188 0.000 0.902 150 G HN 0.512 nan 8.290 nan 0.000 0.500 151 Y N -0.365 119.937 120.300 0.004 0.000 2.360 151 Y HA 0.511 5.061 4.550 -0.001 0.000 0.337 151 Y C 1.069 176.993 175.900 0.040 0.000 1.039 151 Y CA -1.318 56.798 58.100 0.027 0.000 1.109 151 Y CB 1.332 39.829 38.460 0.062 0.000 1.201 151 Y HN -0.008 nan 8.280 nan 0.000 0.458 152 K N 1.735 122.259 120.400 0.207 0.000 2.168 152 K HA 0.517 4.837 4.320 -0.001 0.000 0.258 152 K C -1.005 175.684 176.600 0.149 0.000 1.010 152 K CA -0.480 55.896 56.287 0.149 0.000 0.929 152 K CB 1.163 33.733 32.500 0.117 0.000 0.998 152 K HN 0.337 nan 8.250 nan 0.000 0.479 153 V N 2.471 122.466 119.914 0.135 0.000 2.760 153 V HA 0.434 4.553 4.120 -0.001 0.000 0.309 153 V C -1.286 174.887 176.094 0.131 0.000 1.077 153 V CA -0.934 61.403 62.300 0.060 0.000 0.910 153 V CB 1.445 33.255 31.823 -0.023 0.000 1.008 153 V HN 0.642 nan 8.190 nan 0.000 0.424 154 F N 4.481 124.349 119.950 -0.137 0.000 2.561 154 F HA 0.819 5.345 4.527 -0.001 0.000 0.313 154 F C -1.410 174.318 175.800 -0.120 0.000 1.126 154 F CA -0.901 57.099 58.000 0.001 0.000 0.918 154 F CB 1.661 40.696 39.000 0.059 0.000 1.199 154 F HN 0.359 nan 8.300 nan 0.000 0.444 155 F N 6.036 125.726 119.950 -0.432 0.000 2.458 155 F HA 0.646 5.172 4.527 -0.001 0.000 0.330 155 F C -0.351 175.262 175.800 -0.311 0.000 1.082 155 F CA -0.875 56.992 58.000 -0.222 0.000 0.995 155 F CB 1.665 40.596 39.000 -0.116 0.000 1.170 155 F HN 0.180 nan 8.300 nan 0.000 0.478 156 I N 2.007 122.655 120.570 0.131 0.000 2.439 156 I HA 0.250 4.420 4.170 -0.001 0.000 0.283 156 I C -0.788 175.398 176.117 0.117 0.000 1.023 156 I CA -0.426 60.953 61.300 0.133 0.000 1.100 156 I CB 1.747 39.876 38.000 0.214 0.000 1.238 156 I HN 0.600 nan 8.210 nan 0.000 0.445 157 E N 4.857 125.088 120.200 0.052 0.000 2.129 157 E HA 0.302 4.651 4.350 -0.001 0.000 0.268 157 E C -0.892 175.686 176.600 -0.037 0.000 0.900 157 E CA -0.354 56.051 56.400 0.008 0.000 0.755 157 E CB 1.488 31.149 29.700 -0.064 0.000 1.117 157 E HN 0.473 nan 8.360 nan 0.000 0.410 158 S N 5.353 121.056 115.700 0.005 0.000 2.410 158 S HA 0.395 4.865 4.470 -0.001 0.000 0.304 158 S C -0.479 174.117 174.600 -0.006 0.000 1.095 158 S CA -0.528 57.668 58.200 -0.007 0.000 1.089 158 S CB -0.011 63.212 63.200 0.038 0.000 0.968 158 S HN 0.489 nan 8.310 nan 0.000 0.480 159 I N 4.582 125.120 120.570 -0.052 0.000 2.362 159 I HA 0.461 4.631 4.170 -0.001 0.000 0.289 159 I C -0.461 175.713 176.117 0.094 0.000 0.994 159 I CA -0.425 60.904 61.300 0.048 0.000 1.158 159 I CB 1.610 39.642 38.000 0.053 0.000 1.315 159 I HN 0.613 nan 8.210 nan 0.000 0.451 160 C N 5.369 124.729 119.300 0.099 0.000 2.607 160 C HA 0.421 4.880 4.460 -0.001 0.000 0.350 160 C C -0.534 174.502 174.990 0.077 0.000 1.101 160 C CA -0.676 58.391 59.018 0.082 0.000 1.282 160 C CB 0.480 28.246 27.740 0.044 0.000 1.825 160 C HN 0.904 nan 8.230 nan 0.000 0.460 161 N N 3.519 122.264 118.700 0.075 0.000 2.806 161 N HA 0.231 4.971 4.740 -0.001 0.000 0.315 161 N C -1.376 174.155 175.510 0.036 0.000 1.738 161 N CA -0.104 52.982 53.050 0.059 0.000 0.993 161 N CB 0.363 38.888 38.487 0.064 0.000 1.324 161 N HN 0.706 nan 8.380 nan 0.000 0.493 162 D N 0.820 121.236 120.400 0.027 0.000 2.505 162 D HA 0.182 4.822 4.640 -0.001 0.000 0.250 162 D C -2.021 174.284 176.300 0.009 0.000 1.164 162 D CA -2.150 51.858 54.000 0.013 0.000 0.870 162 D CB 2.158 42.961 40.800 0.006 0.000 1.160 162 D HN 0.010 nan 8.370 nan 0.000 0.549 163 P HA -0.077 nan 4.420 nan 0.000 0.217 163 P C 1.316 178.613 177.300 -0.005 0.000 1.148 163 P CA 0.957 64.060 63.100 0.005 0.000 0.828 163 P CB 0.318 32.020 31.700 0.004 0.000 0.783 164 G N 0.396 109.191 108.800 -0.009 0.000 2.484 164 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.215 164 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.215 164 G C 1.525 176.410 174.900 -0.025 0.000 1.219 164 G CA 0.736 45.825 45.100 -0.018 0.000 0.791 164 G HN 0.193 nan 8.290 nan 0.000 0.550 165 I N 0.580 121.137 120.570 -0.022 0.000 2.151 165 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 165 I C 2.743 178.839 176.117 -0.036 0.000 1.080 165 I CA 1.260 62.541 61.300 -0.031 0.000 1.339 165 I CB -0.569 37.418 38.000 -0.022 0.000 1.039 165 I HN 0.122 nan 8.210 nan 0.000 0.409 166 I N 1.216 121.775 120.570 -0.019 0.000 2.315 166 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 166 I C 2.808 178.906 176.117 -0.033 0.000 1.117 166 I CA 1.409 62.700 61.300 -0.015 0.000 1.404 166 I CB -0.613 37.396 38.000 0.014 0.000 1.071 166 I HN 0.132 nan 8.210 nan 0.000 0.419 167 A N 0.489 123.291 122.820 -0.031 0.000 1.865 167 A HA -0.306 4.013 4.320 -0.001 0.000 0.217 167 A C 2.313 179.853 177.584 -0.073 0.000 1.191 167 A CA 2.241 54.251 52.037 -0.044 0.000 0.623 167 A CB -0.829 18.151 19.000 -0.034 0.000 0.826 167 A HN 0.456 nan 8.150 nan 0.000 0.444 168 E N 0.617 120.775 120.200 -0.070 0.000 2.070 168 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 168 E C 1.727 178.257 176.600 -0.116 0.000 1.004 168 E CA 2.100 58.447 56.400 -0.087 0.000 0.805 168 E CB -0.600 29.052 29.700 -0.079 0.000 0.744 168 E HN 0.761 nan 8.360 nan 0.000 0.451 169 N N 0.064 118.694 118.700 -0.116 0.000 2.061 169 N HA -0.173 4.566 4.740 -0.001 0.000 0.193 169 N C 1.968 177.363 175.510 -0.192 0.000 1.030 169 N CA 1.761 54.726 53.050 -0.142 0.000 0.856 169 N CB -0.343 38.079 38.487 -0.108 0.000 1.023 169 N HN 0.335 nan 8.380 nan 0.000 0.424 170 I N 0.440 120.882 120.570 -0.214 0.000 2.252 170 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 170 I C 2.343 178.293 176.117 -0.279 0.000 1.102 170 I CA 1.107 62.200 61.300 -0.346 0.000 1.385 170 I CB -0.619 37.189 38.000 -0.320 0.000 1.064 170 I HN 0.069 nan 8.210 nan 0.000 0.414 171 R N 0.892 121.280 120.500 -0.188 0.000 2.103 171 R HA -0.203 4.137 4.340 -0.001 0.000 0.234 171 R C 2.543 178.752 176.300 -0.152 0.000 1.132 171 R CA 1.980 57.990 56.100 -0.149 0.000 0.925 171 R CB -0.445 29.789 30.300 -0.110 0.000 0.842 171 R HN 0.412 nan 8.270 nan 0.000 0.430 172 Q N -0.440 119.270 119.800 -0.150 0.000 2.029 172 Q HA -0.198 4.141 4.340 -0.001 0.000 0.209 172 Q C 1.982 177.881 176.000 -0.167 0.000 0.999 172 Q CA 2.651 58.361 55.803 -0.155 0.000 0.857 172 Q CB 0.093 28.729 28.738 -0.171 0.000 0.926 172 Q HN 0.385 nan 8.270 nan 0.000 0.415 173 V N -3.686 116.119 119.914 -0.182 0.000 3.570 173 V HA 0.121 4.241 4.120 -0.001 0.000 0.257 173 V C 1.490 177.504 176.094 -0.132 0.000 1.272 173 V CA 0.163 62.383 62.300 -0.133 0.000 1.079 173 V CB 0.185 31.970 31.823 -0.063 0.000 0.829 173 V HN 0.025 nan 8.190 nan 0.000 0.454 174 K N 1.175 121.403 120.400 -0.288 0.000 2.211 174 K HA 0.334 4.653 4.320 -0.001 0.000 0.201 174 K C 2.062 178.452 176.600 -0.349 0.000 1.052 174 K CA 0.742 56.770 56.287 -0.431 0.000 0.973 174 K CB -0.351 31.570 32.500 -0.967 0.000 0.766 174 K HN 0.429 nan 8.250 nan 0.000 0.466 175 L N 0.134 121.191 121.223 -0.276 0.000 2.127 175 L HA -0.120 4.220 4.340 -0.001 0.000 0.211 175 L C 1.806 178.641 176.870 -0.058 0.000 1.089 175 L CA 1.561 56.291 54.840 -0.184 0.000 0.757 175 L CB -0.561 41.420 42.059 -0.131 0.000 0.899 175 L HN 0.204 nan 8.230 nan 0.000 0.434 176 G N -1.058 107.720 108.800 -0.037 0.000 3.605 176 G HA2 0.082 4.042 3.960 -0.001 0.000 0.277 176 G HA3 0.082 4.042 3.960 -0.001 0.000 0.277 176 G C 0.395 175.337 174.900 0.070 0.000 1.093 176 G CA -0.092 45.026 45.100 0.029 0.000 0.821 176 G HN 0.182 nan 8.290 nan 0.000 0.532 177 S N 0.494 116.249 115.700 0.091 0.000 2.585 177 S HA 0.283 4.753 4.470 -0.001 0.000 0.273 177 S C -0.621 174.062 174.600 0.139 0.000 1.339 177 S CA -0.873 57.402 58.200 0.125 0.000 1.028 177 S CB 1.661 64.965 63.200 0.174 0.000 0.906 177 S HN -0.011 nan 8.310 nan 0.000 0.528 178 P HA -0.091 nan 4.420 nan 0.000 0.215 178 P C 0.764 178.068 177.300 0.007 0.000 1.157 178 P CA 1.315 64.454 63.100 0.065 0.000 0.874 178 P CB -0.082 31.621 31.700 0.006 0.000 0.790 179 D N -1.314 118.986 120.400 -0.167 0.000 2.160 179 D HA -0.193 4.446 4.640 -0.001 0.000 0.189 179 D C 0.586 176.735 176.300 -0.252 0.000 1.003 179 D CA 1.360 55.080 54.000 -0.467 0.000 0.846 179 D CB -1.085 39.536 40.800 -0.299 0.000 0.949 179 D HN 0.300 nan 8.370 nan 0.000 0.446 180 Y N 0.493 120.827 120.300 0.057 0.000 2.830 180 Y HA 0.268 4.817 4.550 -0.001 0.000 0.371 180 Y C 0.193 176.178 175.900 0.142 0.000 1.246 180 Y CA -0.641 57.532 58.100 0.121 0.000 1.890 180 Y CB -0.920 37.589 38.460 0.083 0.000 1.995 180 Y HN -0.094 nan 8.280 nan 0.000 0.430 181 I N 1.771 122.527 120.570 0.310 0.000 3.136 181 I HA -0.225 3.945 4.170 -0.001 0.000 0.298 181 I C 0.725 176.945 176.117 0.170 0.000 1.232 181 I CA 0.527 61.963 61.300 0.228 0.000 1.379 181 I CB -0.058 38.030 38.000 0.146 0.000 1.411 181 I HN 0.383 nan 8.210 nan 0.000 0.532 182 D N 6.143 126.627 120.400 0.140 0.000 4.599 182 D HA -0.157 4.483 4.640 -0.001 0.000 0.245 182 D C 0.599 176.957 176.300 0.096 0.000 1.474 182 D CA 0.370 54.435 54.000 0.109 0.000 0.960 182 D CB 0.247 41.087 40.800 0.067 0.000 1.280 182 D HN 0.680 nan 8.370 nan 0.000 0.716 183 C N 1.420 120.793 119.300 0.123 0.000 2.926 183 C HA 0.347 4.806 4.460 -0.001 0.000 0.272 183 C C 1.042 176.090 174.990 0.096 0.000 2.141 183 C CA -0.496 58.582 59.018 0.100 0.000 1.841 183 C CB -0.277 27.532 27.740 0.116 0.000 1.421 183 C HN 0.405 nan 8.230 nan 0.000 0.756 184 D N 0.365 120.844 120.400 0.131 0.000 2.433 184 D HA 0.438 5.078 4.640 -0.001 0.000 0.255 184 D C 0.474 176.822 176.300 0.081 0.000 1.226 184 D CA 0.015 54.081 54.000 0.110 0.000 1.015 184 D CB 1.160 42.044 40.800 0.141 0.000 1.091 184 D HN 0.177 nan 8.370 nan 0.000 0.527 185 R N -0.042 120.495 120.500 0.062 0.000 1.589 185 R HA 0.088 4.428 4.340 -0.001 0.000 0.112 185 R C 1.332 177.647 176.300 0.025 0.000 1.790 185 R CA 0.272 56.393 56.100 0.034 0.000 1.885 185 R CB -0.791 29.526 30.300 0.029 0.000 1.244 185 R HN 0.404 nan 8.270 nan 0.000 0.571 186 E N 1.066 121.279 120.200 0.021 0.000 2.409 186 E HA -0.125 4.224 4.350 -0.001 0.000 0.198 186 E C 0.880 177.502 176.600 0.036 0.000 1.024 186 E CA 1.383 57.792 56.400 0.015 0.000 0.861 186 E CB 0.022 29.730 29.700 0.014 0.000 0.788 186 E HN 0.222 nan 8.360 nan 0.000 0.521 187 K N 0.179 120.617 120.400 0.064 0.000 2.097 187 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 187 K C 2.085 178.773 176.600 0.146 0.000 1.050 187 K CA 1.296 57.646 56.287 0.105 0.000 0.938 187 K CB -0.271 32.302 32.500 0.121 0.000 0.718 187 K HN 0.101 nan 8.250 nan 0.000 0.442 188 V N 2.559 122.543 119.914 0.116 0.000 2.252 188 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 188 V C 2.407 178.477 176.094 -0.041 0.000 1.056 188 V CA 1.547 63.859 62.300 0.020 0.000 1.022 188 V CB -0.550 31.162 31.823 -0.184 0.000 0.641 188 V HN 0.278 nan 8.190 nan 0.000 0.445 189 L N 0.547 121.750 121.223 -0.034 0.000 1.971 189 L HA -0.209 4.131 4.340 -0.001 0.000 0.215 189 L C 2.715 179.633 176.870 0.080 0.000 1.072 189 L CA 2.646 57.489 54.840 0.005 0.000 0.758 189 L CB -1.421 40.633 42.059 -0.009 0.000 0.889 189 L HN 0.663 nan 8.230 nan 0.000 0.433 190 E N 0.059 120.302 120.200 0.071 0.000 2.055 190 E HA -0.357 3.993 4.350 -0.001 0.000 0.209 190 E C 1.839 178.491 176.600 0.086 0.000 1.036 190 E CA 2.441 58.878 56.400 0.062 0.000 0.849 190 E CB -0.593 29.148 29.700 0.068 0.000 0.767 190 E HN 0.576 nan 8.360 nan 0.000 0.461 191 D N -1.177 119.346 120.400 0.205 0.000 2.182 191 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 191 D C 1.846 178.321 176.300 0.291 0.000 0.986 191 D CA 1.081 55.275 54.000 0.323 0.000 0.847 191 D CB -0.306 40.825 40.800 0.553 0.000 0.942 191 D HN 0.247 nan 8.370 nan 0.000 0.467 192 F N 0.067 120.088 119.950 0.118 0.000 2.179 192 F HA 0.122 4.648 4.527 -0.000 0.000 0.292 192 F C 2.038 177.842 175.800 0.007 0.000 1.089 192 F CA 0.625 58.655 58.000 0.051 0.000 1.295 192 F CB -0.129 38.813 39.000 -0.095 0.000 1.041 192 F HN -0.058 nan 8.300 nan 0.000 0.487 193 L N 0.069 121.358 121.223 0.109 0.000 2.043 193 L HA -0.308 4.031 4.340 -0.001 0.000 0.212 193 L C 2.387 179.220 176.870 -0.062 0.000 1.075 193 L CA 1.694 56.550 54.840 0.026 0.000 0.752 193 L CB -0.679 41.395 42.059 0.024 0.000 0.891 193 L HN 0.129 nan 8.230 nan 0.000 0.432 194 K N -0.391 119.948 120.400 -0.103 0.000 2.032 194 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 194 K C 2.198 178.740 176.600 -0.096 0.000 1.048 194 K CA 1.469 57.635 56.287 -0.202 0.000 0.927 194 K CB -0.238 31.942 32.500 -0.535 0.000 0.712 194 K HN 0.159 nan 8.250 nan 0.000 0.441 195 R N 1.149 121.600 120.500 -0.082 0.000 2.096 195 R HA -0.161 4.178 4.340 -0.001 0.000 0.240 195 R C 2.260 178.477 176.300 -0.138 0.000 1.139 195 R CA 1.634 57.660 56.100 -0.124 0.000 0.952 195 R CB -0.302 29.690 30.300 -0.514 0.000 0.854 195 R HN 0.174 nan 8.270 nan 0.000 0.436 196 I N 0.626 121.047 120.570 -0.248 0.000 2.142 196 I HA -0.291 3.879 4.170 -0.001 0.000 0.240 196 I C 2.156 178.284 176.117 0.019 0.000 1.078 196 I CA 1.580 62.803 61.300 -0.128 0.000 1.343 196 I CB -0.510 37.431 38.000 -0.100 0.000 1.046 196 I HN 0.323 nan 8.210 nan 0.000 0.405 197 E N 0.493 120.693 120.200 -0.000 0.000 2.065 197 E HA -0.304 4.045 4.350 -0.001 0.000 0.201 197 E C 2.348 178.982 176.600 0.057 0.000 1.016 197 E CA 2.035 58.449 56.400 0.024 0.000 0.818 197 E CB -0.533 29.161 29.700 -0.011 0.000 0.749 197 E HN 0.566 nan 8.360 nan 0.000 0.453 198 C N 0.301 119.641 119.300 0.068 0.000 2.375 198 C HA -0.205 4.254 4.460 -0.001 0.000 0.274 198 C C 2.542 177.520 174.990 -0.019 0.000 1.190 198 C CA 1.027 60.071 59.018 0.044 0.000 1.775 198 C CB -1.261 26.530 27.740 0.085 0.000 2.067 198 C HN 0.436 nan 8.230 nan 0.000 0.463 199 Y N 0.755 121.051 120.300 -0.006 0.000 2.314 199 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 199 Y C 2.519 178.423 175.900 0.006 0.000 1.129 199 Y CA 1.418 59.504 58.100 -0.025 0.000 1.201 199 Y CB -0.471 37.918 38.460 -0.117 0.000 0.999 199 Y HN 0.459 nan 8.280 nan 0.000 0.541 200 E N -0.419 119.878 120.200 0.162 0.000 2.153 200 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 200 E C 2.249 178.945 176.600 0.160 0.000 0.988 200 E CA 1.298 57.800 56.400 0.170 0.000 0.811 200 E CB -0.312 29.459 29.700 0.118 0.000 0.746 200 E HN 0.285 nan 8.360 nan 0.000 0.466 201 V N 2.512 122.487 119.914 0.102 0.000 2.219 201 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 201 V C 1.309 177.452 176.094 0.083 0.000 1.053 201 V CA 2.015 64.358 62.300 0.070 0.000 1.009 201 V CB -0.362 31.482 31.823 0.035 0.000 0.636 201 V HN 0.299 nan 8.190 nan 0.000 0.445 202 N N -0.969 117.785 118.700 0.091 0.000 2.279 202 N HA 0.070 4.809 4.740 -0.001 0.000 0.226 202 N C -0.100 175.519 175.510 0.181 0.000 1.126 202 N CA -0.183 52.925 53.050 0.098 0.000 0.846 202 N CB -0.099 38.423 38.487 0.058 0.000 1.050 202 N HN 0.501 nan 8.380 nan 0.000 0.502 203 Y N 2.706 123.035 120.300 0.049 0.000 2.605 203 Y HA 0.060 4.609 4.550 -0.001 0.000 0.336 203 Y C -0.094 175.822 175.900 0.028 0.000 1.111 203 Y CA -0.541 57.592 58.100 0.055 0.000 1.422 203 Y CB 0.012 38.510 38.460 0.063 0.000 1.193 203 Y HN 0.084 nan 8.280 nan 0.000 0.526 204 Q N 8.771 128.667 119.800 0.161 0.000 2.607 204 Q HA 0.330 4.669 4.340 -0.001 0.000 0.247 204 Q C -2.451 173.447 176.000 -0.170 0.000 1.033 204 Q CA -2.112 53.639 55.803 -0.088 0.000 0.769 204 Q CB 1.123 29.859 28.738 -0.003 0.000 1.169 204 Q HN 0.501 nan 8.270 nan 0.000 0.508 205 P HA -0.098 nan 4.420 nan 0.000 0.270 205 P C -0.263 176.900 177.300 -0.229 0.000 1.221 205 P CA -0.003 62.880 63.100 -0.362 0.000 0.788 205 P CB 0.717 32.152 31.700 -0.443 0.000 0.904 206 L N 1.560 122.623 121.223 -0.268 0.000 2.453 206 L HA 0.087 4.427 4.340 -0.001 0.000 0.272 206 L C 0.977 177.672 176.870 -0.291 0.000 1.182 206 L CA 0.461 55.066 54.840 -0.391 0.000 0.858 206 L CB 0.006 41.624 42.059 -0.735 0.000 1.120 206 L HN 0.379 nan 8.230 nan 0.000 0.474 207 D N 2.517 122.792 120.400 -0.209 0.000 2.233 207 D HA 0.068 4.707 4.640 -0.001 0.000 0.240 207 D C 0.758 177.036 176.300 -0.037 0.000 1.074 207 D CA -0.357 53.583 54.000 -0.100 0.000 0.838 207 D CB 1.504 42.267 40.800 -0.062 0.000 1.124 207 D HN 0.641 nan 8.370 nan 0.000 0.475 208 E N 2.241 122.451 120.200 0.017 0.000 2.333 208 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 208 E C 1.089 177.742 176.600 0.089 0.000 1.007 208 E CA 0.897 57.354 56.400 0.094 0.000 0.845 208 E CB 0.336 30.098 29.700 0.102 0.000 0.766 208 E HN 0.471 nan 8.360 nan 0.000 0.507 209 E N 1.262 121.495 120.200 0.055 0.000 2.094 209 E HA 0.034 4.384 4.350 -0.001 0.000 0.193 209 E C 2.015 178.658 176.600 0.070 0.000 0.950 209 E CA 0.178 56.611 56.400 0.056 0.000 0.842 209 E CB -0.033 29.685 29.700 0.030 0.000 0.816 209 E HN 0.210 nan 8.360 nan 0.000 0.465 210 L N 0.888 122.140 121.223 0.049 0.000 2.191 210 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 210 L C 0.978 177.941 176.870 0.155 0.000 1.103 210 L CA 0.986 55.864 54.840 0.064 0.000 0.769 210 L CB -0.259 41.814 42.059 0.024 0.000 0.908 210 L HN 0.183 nan 8.230 nan 0.000 0.438 211 D N -1.003 119.464 120.400 0.112 0.000 2.402 211 D HA 0.000 4.640 4.640 -0.001 0.000 0.216 211 D C 2.029 178.435 176.300 0.177 0.000 1.128 211 D CA 0.404 54.454 54.000 0.083 0.000 0.833 211 D CB 0.682 41.401 40.800 -0.134 0.000 0.971 211 D HN 0.107 nan 8.370 nan 0.000 0.503 212 S N 1.816 117.670 115.700 0.255 0.000 2.399 212 S HA -0.283 4.187 4.470 -0.001 0.000 0.235 212 S C 1.993 176.728 174.600 0.226 0.000 1.063 212 S CA 1.724 60.059 58.200 0.224 0.000 1.070 212 S CB -0.474 62.828 63.200 0.170 0.000 0.904 212 S HN 0.478 nan 8.310 nan 0.000 0.456 213 H N 0.790 119.905 119.070 0.074 0.000 2.462 213 H HA 0.256 4.811 4.556 -0.001 0.000 0.292 213 H C 1.041 176.428 175.328 0.099 0.000 1.049 213 H CA 0.393 56.484 56.048 0.072 0.000 1.334 213 H CB -1.177 28.620 29.762 0.060 0.000 1.404 213 H HN 0.412 nan 8.280 nan 0.000 0.544 214 L N 1.604 122.613 121.223 -0.357 0.000 2.464 214 L HA 0.127 4.466 4.340 -0.001 0.000 0.264 214 L C 0.354 177.252 176.870 0.046 0.000 1.199 214 L CA -0.202 54.554 54.840 -0.140 0.000 0.818 214 L CB 0.672 42.597 42.059 -0.224 0.000 1.102 214 L HN 0.069 nan 8.230 nan 0.000 0.473 215 S N 1.012 116.801 115.700 0.148 0.000 2.442 215 S HA 0.642 5.111 4.470 -0.001 0.000 0.297 215 S C -0.997 173.608 174.600 0.008 0.000 1.131 215 S CA -0.457 57.794 58.200 0.085 0.000 1.092 215 S CB 0.798 64.161 63.200 0.272 0.000 0.998 215 S HN 0.482 nan 8.310 nan 0.000 0.478 216 Y N 0.687 120.874 120.300 -0.189 0.000 2.818 216 Y HA 0.711 5.261 4.550 -0.001 0.000 0.341 216 Y C -1.727 173.982 175.900 -0.319 0.000 1.283 216 Y CA -1.555 56.206 58.100 -0.566 0.000 1.075 216 Y CB 0.790 39.105 38.460 -0.242 0.000 1.370 216 Y HN 0.521 nan 8.280 nan 0.000 0.448 217 I N 1.769 122.371 120.570 0.053 0.000 2.571 217 I HA 0.506 4.676 4.170 -0.001 0.000 0.289 217 I C -1.793 174.459 176.117 0.225 0.000 1.115 217 I CA -0.867 60.577 61.300 0.239 0.000 1.045 217 I CB 1.832 40.003 38.000 0.284 0.000 1.238 217 I HN 0.748 nan 8.210 nan 0.000 0.424 218 K N 7.734 128.248 120.400 0.189 0.000 2.213 218 K HA 0.589 4.908 4.320 -0.001 0.000 0.270 218 K C -1.077 175.366 176.600 -0.262 0.000 1.002 218 K CA -0.416 55.767 56.287 -0.173 0.000 0.868 218 K CB 1.771 34.057 32.500 -0.357 0.000 1.093 218 K HN 0.492 nan 8.250 nan 0.000 0.454 219 I N 4.484 124.883 120.570 -0.286 0.000 2.339 219 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 219 I C -0.795 175.083 176.117 -0.399 0.000 0.994 219 I CA -0.619 60.595 61.300 -0.144 0.000 1.191 219 I CB 0.606 38.663 38.000 0.096 0.000 1.343 219 I HN 0.380 nan 8.210 nan 0.000 0.458 220 F N 3.982 123.865 119.950 -0.111 0.000 2.458 220 F HA 0.330 4.856 4.527 -0.001 0.000 0.336 220 F C 0.320 176.047 175.800 -0.122 0.000 1.114 220 F CA -0.827 57.121 58.000 -0.087 0.000 0.987 220 F CB 1.053 40.008 39.000 -0.076 0.000 1.130 220 F HN 0.448 nan 8.300 nan 0.000 0.458 221 D N 2.365 122.840 120.400 0.124 0.000 2.812 221 D HA -0.150 4.490 4.640 -0.001 0.000 0.237 221 D C 0.149 176.448 176.300 -0.002 0.000 1.162 221 D CA 0.672 54.700 54.000 0.047 0.000 0.740 221 D CB -0.943 39.880 40.800 0.038 0.000 1.000 221 D HN 0.522 nan 8.370 nan 0.000 0.416 222 V N -1.923 117.990 119.914 -0.002 0.000 5.578 222 V HA -0.202 3.917 4.120 -0.001 0.000 0.275 222 V C 1.712 177.798 176.094 -0.013 0.000 0.642 222 V CA 1.919 64.218 62.300 -0.001 0.000 0.613 222 V CB -2.169 29.650 31.823 -0.006 0.000 0.301 222 V HN 1.423 nan 8.190 nan 0.000 0.782 223 G N -0.716 108.024 108.800 -0.101 0.000 2.136 223 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 223 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 223 G C 0.442 175.131 174.900 -0.351 0.000 0.989 223 G CA 0.738 45.688 45.100 -0.250 0.000 0.682 223 G HN 0.827 nan 8.290 nan 0.000 0.522 224 T N -0.724 113.687 114.554 -0.237 0.000 2.896 224 T HA 0.166 4.515 4.350 -0.001 0.000 0.263 224 T C 1.274 175.870 174.700 -0.174 0.000 1.050 224 T CA 1.428 63.445 62.100 -0.138 0.000 1.140 224 T CB 0.199 69.031 68.868 -0.060 0.000 0.877 224 T HN 0.501 nan 8.240 nan 0.000 0.457 225 R N -0.377 119.978 120.500 -0.240 0.000 2.744 225 R HA 0.563 4.902 4.340 -0.001 0.000 0.279 225 R C -2.005 174.244 176.300 -0.084 0.000 0.977 225 R CA -0.656 55.401 56.100 -0.072 0.000 0.906 225 R CB 1.621 31.926 30.300 0.008 0.000 1.197 225 R HN 0.176 nan 8.270 nan 0.000 0.463 226 Y N 1.519 122.011 120.300 0.319 0.000 2.534 226 Y HA 0.455 5.005 4.550 -0.001 0.000 0.345 226 Y C -0.281 175.807 175.900 0.314 0.000 1.031 226 Y CA -0.813 57.469 58.100 0.304 0.000 1.022 226 Y CB 2.499 41.067 38.460 0.180 0.000 1.292 226 Y HN 0.250 nan 8.280 nan 0.000 0.459 227 M N 3.172 123.071 119.600 0.498 0.000 2.259 227 M HA 0.663 5.143 4.480 -0.001 0.000 0.304 227 M C -2.010 174.466 176.300 0.294 0.000 1.019 227 M CA -0.880 54.655 55.300 0.391 0.000 0.922 227 M CB 1.440 34.315 32.600 0.457 0.000 1.600 227 M HN 0.507 nan 8.290 nan 0.000 0.433 228 V N 4.204 124.219 119.914 0.168 0.000 2.448 228 V HA 0.483 4.603 4.120 -0.001 0.000 0.295 228 V C -0.751 175.276 176.094 -0.112 0.000 1.025 228 V CA -0.765 61.562 62.300 0.045 0.000 0.859 228 V CB 1.891 33.767 31.823 0.088 0.000 0.988 228 V HN 0.854 nan 8.190 nan 0.000 0.431 229 N N 3.039 121.479 118.700 -0.433 0.000 2.346 229 N HA 0.513 5.253 4.740 -0.001 0.000 0.289 229 N C -0.115 175.203 175.510 -0.320 0.000 1.027 229 N CA -0.728 52.037 53.050 -0.475 0.000 0.864 229 N CB 1.192 39.153 38.487 -0.877 0.000 1.370 229 N HN 0.552 nan 8.380 nan 0.000 0.481 230 R N 1.008 121.437 120.500 -0.118 0.000 3.264 230 R HA -0.121 4.218 4.340 -0.001 0.000 0.251 230 R C -0.833 175.502 176.300 0.057 0.000 0.971 230 R CA 0.264 56.352 56.100 -0.020 0.000 0.658 230 R CB -1.861 28.431 30.300 -0.013 0.000 1.095 230 R HN 0.287 nan 8.270 nan 0.000 0.443 231 V N 1.857 121.817 119.914 0.075 0.000 2.493 231 V HA -0.129 3.990 4.120 -0.001 0.000 0.292 231 V C 1.724 177.860 176.094 0.069 0.000 1.016 231 V CA 0.710 63.075 62.300 0.108 0.000 1.097 231 V CB 1.258 33.117 31.823 0.061 0.000 0.947 231 V HN 0.447 nan 8.190 nan 0.000 0.479 232 Q N 2.948 122.797 119.800 0.082 0.000 2.089 232 Q HA 0.048 4.387 4.340 -0.001 0.000 0.195 232 Q C 0.178 176.205 176.000 0.044 0.000 0.963 232 Q CA 1.012 56.855 55.803 0.066 0.000 0.834 232 Q CB 0.224 29.013 28.738 0.085 0.000 0.906 232 Q HN 0.991 nan 8.270 nan 0.000 0.452 233 D N -2.349 118.071 120.400 0.032 0.000 2.781 233 D HA 0.056 4.695 4.640 -0.001 0.000 0.295 233 D C 0.443 176.764 176.300 0.035 0.000 1.143 233 D CA -0.689 53.336 54.000 0.042 0.000 1.076 233 D CB -0.007 40.828 40.800 0.057 0.000 1.444 233 D HN -0.040 nan 8.370 nan 0.000 0.567 234 H N -0.480 118.580 119.070 -0.017 0.000 2.254 234 H HA -0.164 4.391 4.556 -0.001 0.000 0.294 234 H C 2.060 177.373 175.328 -0.025 0.000 1.071 234 H CA 2.941 58.979 56.048 -0.017 0.000 1.228 234 H CB -0.305 29.451 29.762 -0.010 0.000 1.358 234 H HN 0.394 nan 8.280 nan 0.000 0.495 235 I N 0.471 121.135 120.570 0.156 0.000 2.236 235 I HA -0.354 3.815 4.170 -0.001 0.000 0.249 235 I C 2.103 178.161 176.117 -0.097 0.000 1.102 235 I CA 1.914 63.251 61.300 0.062 0.000 1.365 235 I CB -0.417 37.617 38.000 0.056 0.000 1.051 235 I HN 0.486 nan 8.210 nan 0.000 0.420 236 Q N -0.395 119.306 119.800 -0.165 0.000 2.083 236 Q HA -0.160 4.179 4.340 -0.001 0.000 0.198 236 Q C 2.445 178.287 176.000 -0.264 0.000 0.969 236 Q CA 1.641 57.218 55.803 -0.377 0.000 0.838 236 Q CB -0.201 28.346 28.738 -0.318 0.000 0.900 236 Q HN 0.684 nan 8.270 nan 0.000 0.436 237 S N 0.303 115.908 115.700 -0.159 0.000 2.382 237 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 237 S C 1.870 176.406 174.600 -0.106 0.000 1.027 237 S CA 0.810 58.933 58.200 -0.128 0.000 0.991 237 S CB 0.045 63.150 63.200 -0.159 0.000 0.823 237 S HN 0.190 nan 8.310 nan 0.000 0.469 238 R N 1.036 121.455 120.500 -0.135 0.000 2.070 238 R HA 0.028 4.367 4.340 -0.001 0.000 0.233 238 R C 2.600 178.963 176.300 0.105 0.000 1.137 238 R CA 1.966 58.066 56.100 0.001 0.000 0.945 238 R CB -2.086 28.226 30.300 0.021 0.000 0.845 238 R HN 0.495 nan 8.270 nan 0.000 0.430 239 T N 1.477 116.035 114.554 0.008 0.000 2.720 239 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 239 T C 2.056 176.788 174.700 0.054 0.000 1.037 239 T CA 1.473 63.587 62.100 0.023 0.000 1.144 239 T CB -0.290 68.493 68.868 -0.141 0.000 0.864 239 T HN -0.038 nan 8.240 nan 0.000 0.444 240 V N 0.436 120.354 119.914 0.005 0.000 2.343 240 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 240 V C 2.043 178.167 176.094 0.049 0.000 1.051 240 V CA 1.557 63.891 62.300 0.058 0.000 1.036 240 V CB -0.704 31.157 31.823 0.063 0.000 0.654 240 V HN 0.464 nan 8.190 nan 0.000 0.451 241 Y N 0.004 120.269 120.300 -0.059 0.000 2.114 241 Y HA -0.306 4.243 4.550 -0.001 0.000 0.284 241 Y C 2.478 178.330 175.900 -0.081 0.000 1.143 241 Y CA 1.799 59.858 58.100 -0.068 0.000 1.135 241 Y CB -0.862 37.572 38.460 -0.043 0.000 0.980 241 Y HN 0.362 nan 8.280 nan 0.000 0.499 242 Y N 0.248 120.370 120.300 -0.295 0.000 2.097 242 Y HA -0.298 4.251 4.550 -0.001 0.000 0.282 242 Y C 2.319 178.014 175.900 -0.342 0.000 1.152 242 Y CA 2.228 60.016 58.100 -0.520 0.000 1.136 242 Y CB -0.818 37.230 38.460 -0.685 0.000 0.975 242 Y HN 0.158 nan 8.280 nan 0.000 0.498 243 L N -0.380 120.755 121.223 -0.147 0.000 2.079 243 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 243 L C 2.231 178.970 176.870 -0.218 0.000 1.081 243 L CA 1.682 56.435 54.840 -0.144 0.000 0.752 243 L CB -0.512 41.579 42.059 0.054 0.000 0.896 243 L HN 0.331 nan 8.230 nan 0.000 0.433 244 M N -0.709 118.696 119.600 -0.325 0.000 2.691 244 M HA -0.024 4.455 4.480 -0.001 0.000 0.227 244 M C 0.657 176.808 176.300 -0.249 0.000 1.120 244 M CA 0.611 55.634 55.300 -0.462 0.000 1.034 244 M CB -0.078 32.173 32.600 -0.581 0.000 1.675 244 M HN 0.243 nan 8.290 nan 0.000 0.514 245 N N 0.468 118.978 118.700 -0.317 0.000 2.118 245 N HA 0.249 4.988 4.740 -0.001 0.000 0.226 245 N C -0.023 175.344 175.510 -0.238 0.000 1.305 245 N CA 0.097 52.977 53.050 -0.283 0.000 0.890 245 N CB 1.517 39.719 38.487 -0.476 0.000 1.118 245 N HN 0.371 nan 8.380 nan 0.000 0.511 246 I N -1.065 119.330 120.570 -0.291 0.000 2.924 246 I HA 0.584 4.753 4.170 -0.001 0.000 0.316 246 I C -0.070 176.026 176.117 -0.036 0.000 1.014 246 I CA -0.716 60.421 61.300 -0.272 0.000 1.106 246 I CB 1.538 39.266 38.000 -0.455 0.000 1.311 246 I HN -0.057 nan 8.210 nan 0.000 0.502 247 H N 0.779 119.867 119.070 0.030 0.000 2.928 247 H HA 0.630 5.186 4.556 -0.001 0.000 0.285 247 H C -0.762 174.611 175.328 0.074 0.000 1.438 247 H CA -0.501 55.580 56.048 0.055 0.000 1.176 247 H CB 1.256 31.038 29.762 0.034 0.000 1.864 247 H HN 0.416 nan 8.280 nan 0.000 0.567 248 V N -2.686 117.362 119.914 0.224 0.000 2.991 248 V HA 0.378 4.497 4.120 -0.001 0.000 0.355 248 V C -0.134 176.040 176.094 0.133 0.000 1.384 248 V CA -0.088 62.252 62.300 0.067 0.000 1.171 248 V CB -0.201 31.524 31.823 -0.163 0.000 1.190 248 V HN 0.715 nan 8.190 nan 0.000 0.540 249 T N 4.853 119.629 114.554 0.370 0.000 2.779 249 T HA 0.366 4.716 4.350 -0.001 0.000 0.296 249 T C -2.367 172.420 174.700 0.145 0.000 0.938 249 T CA -0.343 61.851 62.100 0.156 0.000 1.119 249 T CB 0.955 69.820 68.868 -0.004 0.000 0.891 249 T HN 0.379 nan 8.240 nan 0.000 0.526 250 P HA 0.297 nan 4.420 nan 0.000 0.264 250 P C -0.329 176.991 177.300 0.032 0.000 1.193 250 P CA -0.197 62.919 63.100 0.025 0.000 0.763 250 P CB 0.532 32.226 31.700 -0.010 0.000 0.810 251 R N 0.487 121.000 120.500 0.022 0.000 2.764 251 R HA 0.795 5.134 4.340 -0.001 0.000 0.276 251 R C -1.325 174.940 176.300 -0.058 0.000 1.021 251 R CA -0.811 55.293 56.100 0.006 0.000 0.870 251 R CB 0.035 30.369 30.300 0.056 0.000 1.293 251 R HN 0.154 nan 8.270 nan 0.000 0.469 252 S N -0.476 115.158 115.700 -0.110 0.000 2.542 252 S HA 0.708 5.178 4.470 -0.001 0.000 0.293 252 S C -0.817 173.577 174.600 -0.344 0.000 1.089 252 S CA -0.764 57.261 58.200 -0.292 0.000 0.961 252 S CB 1.090 64.015 63.200 -0.459 0.000 1.062 252 S HN 0.422 nan 8.310 nan 0.000 0.483 253 I N 2.682 122.989 120.570 -0.439 0.000 2.410 253 I HA 0.363 4.532 4.170 -0.001 0.000 0.286 253 I C -1.482 174.427 176.117 -0.347 0.000 1.009 253 I CA -0.510 60.596 61.300 -0.324 0.000 1.111 253 I CB 1.036 38.786 38.000 -0.418 0.000 1.262 253 I HN 0.567 nan 8.210 nan 0.000 0.443 254 Y N 6.586 126.883 120.300 -0.005 0.000 2.335 254 Y HA 0.605 5.155 4.550 -0.001 0.000 0.339 254 Y C -0.230 175.703 175.900 0.055 0.000 0.987 254 Y CA -0.653 57.473 58.100 0.044 0.000 1.140 254 Y CB 1.144 39.660 38.460 0.092 0.000 1.173 254 Y HN 0.296 nan 8.280 nan 0.000 0.486 255 L N 4.941 126.280 121.223 0.193 0.000 2.346 255 L HA 0.794 5.133 4.340 -0.001 0.000 0.276 255 L C -0.504 176.456 176.870 0.150 0.000 1.006 255 L CA -0.782 54.157 54.840 0.165 0.000 0.817 255 L CB 1.516 43.663 42.059 0.147 0.000 1.272 255 L HN 0.869 nan 8.230 nan 0.000 0.421 256 C N 0.967 120.347 119.300 0.133 0.000 3.312 256 C HA 0.631 5.090 4.460 -0.001 0.000 0.332 256 C C -0.508 174.512 174.990 0.050 0.000 1.340 256 C CA -1.174 57.906 59.018 0.102 0.000 1.265 256 C CB 2.101 29.938 27.740 0.162 0.000 1.563 256 C HN 0.923 nan 8.230 nan 0.000 0.471 257 R N 0.291 120.766 120.500 -0.043 0.000 2.553 257 R HA 0.598 4.938 4.340 -0.001 0.000 0.263 257 R C 0.079 176.247 176.300 -0.219 0.000 1.066 257 R CA -0.336 55.643 56.100 -0.202 0.000 1.135 257 R CB 0.614 30.679 30.300 -0.391 0.000 1.148 257 R HN 0.957 nan 8.270 nan 0.000 0.558 258 H N -1.254 117.792 119.070 -0.039 0.000 2.801 258 H HA 0.267 4.822 4.556 -0.001 0.000 0.377 258 H C 0.627 176.027 175.328 0.121 0.000 1.304 258 H CA -0.336 55.728 56.048 0.027 0.000 1.451 258 H CB 0.023 29.761 29.762 -0.040 0.000 1.474 258 H HN 0.666 nan 8.280 nan 0.000 0.620 259 G N -0.438 108.524 108.800 0.271 0.000 2.636 259 G HA2 0.033 3.993 3.960 -0.001 0.000 0.246 259 G HA3 0.033 3.993 3.960 -0.001 0.000 0.246 259 G C -0.427 174.665 174.900 0.319 0.000 1.216 259 G CA -0.588 44.718 45.100 0.343 0.000 0.854 259 G HN 0.898 nan 8.290 nan 0.000 0.572 260 E N -0.396 120.026 120.200 0.369 0.000 2.708 260 E HA 0.083 4.433 4.350 -0.001 0.000 0.260 260 E C 0.729 177.481 176.600 0.254 0.000 0.937 260 E CA 0.265 56.775 56.400 0.183 0.000 0.953 260 E CB 0.234 30.007 29.700 0.121 0.000 0.915 260 E HN 0.482 nan 8.360 nan 0.000 0.487 261 S N 3.619 119.464 115.700 0.242 0.000 2.690 261 S HA 0.210 4.679 4.470 -0.001 0.000 0.291 261 S C 0.846 175.524 174.600 0.131 0.000 1.138 261 S CA -0.845 57.459 58.200 0.172 0.000 1.013 261 S CB 1.667 64.933 63.200 0.110 0.000 1.053 261 S HN 0.593 nan 8.310 nan 0.000 0.539 262 E N 0.653 120.912 120.200 0.098 0.000 2.118 262 E HA -0.065 4.284 4.350 -0.001 0.000 0.195 262 E C 1.740 178.391 176.600 0.084 0.000 0.992 262 E CA 1.083 57.536 56.400 0.088 0.000 0.804 262 E CB -0.452 29.286 29.700 0.064 0.000 0.741 262 E HN 0.664 nan 8.360 nan 0.000 0.458 263 L N 0.528 121.788 121.223 0.062 0.000 2.313 263 L HA -0.088 4.251 4.340 -0.001 0.000 0.214 263 L C 1.953 178.858 176.870 0.058 0.000 1.119 263 L CA 0.469 55.335 54.840 0.043 0.000 0.809 263 L CB -0.257 41.808 42.059 0.011 0.000 0.933 263 L HN 0.149 nan 8.230 nan 0.000 0.449 264 N N 0.248 119.003 118.700 0.091 0.000 2.106 264 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 264 N C 1.938 177.522 175.510 0.122 0.000 1.029 264 N CA 0.882 53.995 53.050 0.104 0.000 0.848 264 N CB 0.088 38.654 38.487 0.132 0.000 1.007 264 N HN 0.208 nan 8.380 nan 0.000 0.423 265 I N 0.933 121.603 120.570 0.167 0.000 2.454 265 I HA -0.199 3.971 4.170 -0.001 0.000 0.254 265 I C 1.450 177.743 176.117 0.293 0.000 1.156 265 I CA 1.085 62.548 61.300 0.272 0.000 1.433 265 I CB 0.046 38.218 38.000 0.288 0.000 1.082 265 I HN 0.132 nan 8.210 nan 0.000 0.432 266 R N 0.304 120.923 120.500 0.198 0.000 2.317 266 R HA 0.145 4.485 4.340 -0.001 0.000 0.208 266 R C 1.156 177.521 176.300 0.108 0.000 0.914 266 R CA 0.574 56.796 56.100 0.203 0.000 1.060 266 R CB 0.220 30.591 30.300 0.120 0.000 1.015 266 R HN 0.394 nan 8.270 nan 0.000 0.498 267 G N 2.051 110.864 108.800 0.021 0.000 2.221 267 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.265 267 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.265 267 G C -0.289 174.441 174.900 -0.283 0.000 1.041 267 G CA 0.081 45.043 45.100 -0.230 0.000 0.807 267 G HN 0.269 nan 8.290 nan 0.000 0.502 268 R N -0.137 120.270 120.500 -0.154 0.000 2.514 268 R HA 0.624 4.963 4.340 -0.001 0.000 0.301 268 R C 0.991 177.203 176.300 -0.147 0.000 0.962 268 R CA -0.787 55.211 56.100 -0.170 0.000 0.882 268 R CB 1.551 31.793 30.300 -0.098 0.000 1.143 268 R HN 0.531 nan 8.270 nan 0.000 0.452 269 I N -0.939 119.510 120.570 -0.203 0.000 2.532 269 I HA 0.614 4.784 4.170 -0.001 0.000 0.292 269 I C 0.700 176.768 176.117 -0.082 0.000 1.014 269 I CA 0.066 61.284 61.300 -0.138 0.000 1.340 269 I CB 1.039 38.936 38.000 -0.171 0.000 1.422 269 I HN 0.806 nan 8.210 nan 0.000 0.528 270 G N 3.349 112.121 108.800 -0.048 0.000 2.562 270 G HA2 0.244 4.204 3.960 -0.001 0.000 0.250 270 G HA3 0.244 4.204 3.960 -0.001 0.000 0.250 270 G C 0.350 175.215 174.900 -0.059 0.000 1.269 270 G CA 0.017 45.083 45.100 -0.057 0.000 0.919 270 G HN 2.573 nan 8.290 nan 0.000 0.574 271 G N -1.397 107.366 108.800 -0.063 0.000 2.782 271 G HA2 0.312 4.271 3.960 -0.001 0.000 0.228 271 G HA3 0.312 4.271 3.960 -0.001 0.000 0.228 271 G C -0.206 174.660 174.900 -0.056 0.000 1.372 271 G CA 0.950 46.019 45.100 -0.052 0.000 0.862 271 G HN 2.039 nan 8.290 nan 0.000 0.547 272 D N -0.119 120.258 120.400 -0.038 0.000 2.938 272 D HA 0.472 5.112 4.640 -0.001 0.000 0.369 272 D C 1.114 177.405 176.300 -0.016 0.000 1.301 272 D CA 0.644 54.626 54.000 -0.031 0.000 0.805 272 D CB -0.192 40.596 40.800 -0.020 0.000 1.161 272 D HN 0.839 nan 8.370 nan 0.000 0.474 273 S N -1.324 114.366 115.700 -0.018 0.000 2.608 273 S HA 0.690 5.159 4.470 -0.001 0.000 0.261 273 S C 0.955 175.559 174.600 0.007 0.000 1.314 273 S CA -0.308 57.892 58.200 0.001 0.000 0.992 273 S CB 1.599 64.805 63.200 0.011 0.000 0.935 273 S HN 0.149 nan 8.310 nan 0.000 0.564 274 G N -0.194 108.623 108.800 0.028 0.000 2.537 274 G HA2 0.537 4.497 3.960 -0.001 0.000 0.297 274 G HA3 0.537 4.497 3.960 -0.001 0.000 0.297 274 G C -0.389 174.552 174.900 0.068 0.000 1.310 274 G CA -1.301 43.824 45.100 0.042 0.000 1.027 274 G HN 0.781 nan 8.290 nan 0.000 0.505 275 L N 0.641 121.917 121.223 0.089 0.000 2.439 275 L HA 0.251 4.590 4.340 -0.001 0.000 0.269 275 L C 1.391 178.333 176.870 0.120 0.000 1.179 275 L CA -0.461 54.457 54.840 0.130 0.000 0.828 275 L CB 1.072 43.213 42.059 0.136 0.000 1.106 275 L HN 0.693 nan 8.230 nan 0.000 0.467 276 S N 1.105 116.891 115.700 0.145 0.000 2.671 276 S HA 0.240 4.710 4.470 -0.001 0.000 0.272 276 S C 1.169 175.842 174.600 0.122 0.000 1.174 276 S CA -0.584 57.691 58.200 0.126 0.000 1.004 276 S CB 1.162 64.450 63.200 0.147 0.000 1.077 276 S HN 0.353 nan 8.310 nan 0.000 0.553 277 V N 0.815 120.789 119.914 0.100 0.000 2.358 277 V HA -0.141 3.979 4.120 -0.001 0.000 0.246 277 V C 2.752 178.912 176.094 0.110 0.000 1.047 277 V CA 1.653 64.007 62.300 0.089 0.000 1.035 277 V CB -1.402 30.458 31.823 0.063 0.000 0.658 277 V HN 0.758 nan 8.190 nan 0.000 0.452 278 R N 1.157 121.741 120.500 0.140 0.000 2.096 278 R HA -0.051 4.289 4.340 -0.001 0.000 0.235 278 R C 2.575 178.979 176.300 0.173 0.000 1.127 278 R CA 1.466 57.670 56.100 0.174 0.000 0.968 278 R CB -0.938 29.520 30.300 0.265 0.000 0.861 278 R HN 0.593 nan 8.270 nan 0.000 0.440 279 G N 1.717 110.663 108.800 0.242 0.000 2.418 279 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 279 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 279 G C 1.356 176.366 174.900 0.184 0.000 1.158 279 G CA 0.613 45.883 45.100 0.283 0.000 0.771 279 G HN 0.226 nan 8.290 nan 0.000 0.545 280 K N -0.236 120.254 120.400 0.149 0.000 2.148 280 K HA 0.001 4.320 4.320 -0.001 0.000 0.204 280 K C 2.520 179.222 176.600 0.171 0.000 1.050 280 K CA 1.001 57.375 56.287 0.145 0.000 0.942 280 K CB -0.086 32.500 32.500 0.143 0.000 0.724 280 K HN 0.380 nan 8.250 nan 0.000 0.446 281 Q N -0.549 119.320 119.800 0.116 0.000 2.083 281 Q HA -0.190 4.149 4.340 -0.001 0.000 0.198 281 Q C 1.909 177.932 176.000 0.039 0.000 0.969 281 Q CA 1.370 57.227 55.803 0.090 0.000 0.838 281 Q CB -0.089 28.676 28.738 0.044 0.000 0.900 281 Q HN 0.407 nan 8.270 nan 0.000 0.436 282 Y N 0.575 120.744 120.300 -0.220 0.000 2.165 282 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 282 Y C 1.998 177.787 175.900 -0.186 0.000 1.155 282 Y CA 1.550 59.443 58.100 -0.345 0.000 1.164 282 Y CB -0.611 37.377 38.460 -0.787 0.000 0.978 282 Y HN 0.185 nan 8.280 nan 0.000 0.513 283 A N -0.227 122.454 122.820 -0.232 0.000 1.927 283 A HA -0.283 4.037 4.320 -0.001 0.000 0.220 283 A C 1.987 179.254 177.584 -0.529 0.000 1.185 283 A CA 2.230 54.017 52.037 -0.416 0.000 0.639 283 A CB -1.508 17.304 19.000 -0.314 0.000 0.820 283 A HN 0.708 nan 8.150 nan 0.000 0.451 284 Y N -0.985 119.187 120.300 -0.212 0.000 2.475 284 Y HA 0.192 4.742 4.550 -0.001 0.000 0.289 284 Y C 2.737 178.524 175.900 -0.189 0.000 1.121 284 Y CA 0.493 58.494 58.100 -0.166 0.000 1.257 284 Y CB -0.131 38.268 38.460 -0.102 0.000 1.026 284 Y HN 0.335 nan 8.280 nan 0.000 0.555 285 A N -0.127 122.620 122.820 -0.122 0.000 1.929 285 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 285 A C 2.074 179.538 177.584 -0.201 0.000 1.176 285 A CA 1.290 53.245 52.037 -0.137 0.000 0.628 285 A CB -0.847 18.063 19.000 -0.150 0.000 0.816 285 A HN 0.432 nan 8.150 nan 0.000 0.444 286 L N -0.023 120.928 121.223 -0.453 0.000 1.994 286 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 286 L C 2.655 179.416 176.870 -0.182 0.000 1.071 286 L CA 2.391 56.971 54.840 -0.433 0.000 0.745 286 L CB -0.840 40.752 42.059 -0.779 0.000 0.892 286 L HN 0.312 nan 8.230 nan 0.000 0.431 287 A N -0.357 122.331 122.820 -0.220 0.000 1.940 287 A HA -0.296 4.023 4.320 -0.001 0.000 0.219 287 A C 2.207 179.747 177.584 -0.072 0.000 1.176 287 A CA 1.999 53.950 52.037 -0.143 0.000 0.631 287 A CB -1.089 17.824 19.000 -0.145 0.000 0.814 287 A HN 0.666 nan 8.150 nan 0.000 0.446 288 N N -0.869 117.810 118.700 -0.036 0.000 2.084 288 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 288 N C 1.435 176.942 175.510 -0.005 0.000 1.030 288 N CA 1.830 54.873 53.050 -0.011 0.000 0.849 288 N CB -0.537 37.953 38.487 0.006 0.000 1.012 288 N HN 0.440 nan 8.380 nan 0.000 0.423 289 F N 1.121 120.987 119.950 -0.139 0.000 2.075 289 F HA -0.079 4.448 4.527 -0.001 0.000 0.297 289 F C 2.129 177.828 175.800 -0.169 0.000 1.113 289 F CA 1.104 59.023 58.000 -0.136 0.000 1.218 289 F CB -0.402 38.511 39.000 -0.145 0.000 0.984 289 F HN -0.031 nan 8.300 nan 0.000 0.472 290 I N 0.899 121.361 120.570 -0.181 0.000 2.151 290 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 290 I C 2.354 178.276 176.117 -0.324 0.000 1.080 290 I CA 1.677 62.765 61.300 -0.353 0.000 1.339 290 I CB -1.561 36.309 38.000 -0.217 0.000 1.039 290 I HN 0.401 nan 8.210 nan 0.000 0.409 291 Q N -0.016 119.660 119.800 -0.207 0.000 2.124 291 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 291 Q C 2.271 178.162 176.000 -0.182 0.000 0.977 291 Q CA 1.987 57.694 55.803 -0.159 0.000 0.850 291 Q CB -0.264 28.414 28.738 -0.100 0.000 0.901 291 Q HN 0.595 nan 8.270 nan 0.000 0.429 292 S N 0.241 115.805 115.700 -0.227 0.000 2.447 292 S HA -0.120 4.350 4.470 -0.001 0.000 0.233 292 S C 1.781 176.216 174.600 -0.275 0.000 1.006 292 S CA 0.623 58.693 58.200 -0.217 0.000 0.957 292 S CB 0.036 63.117 63.200 -0.198 0.000 0.773 292 S HN 0.254 nan 8.310 nan 0.000 0.507 293 Q N 0.750 120.308 119.800 -0.403 0.000 2.378 293 Q HA 0.132 4.472 4.340 -0.001 0.000 0.205 293 Q C 1.382 177.279 176.000 -0.172 0.000 0.954 293 Q CA 0.669 56.273 55.803 -0.331 0.000 0.901 293 Q CB -0.689 27.780 28.738 -0.448 0.000 0.981 293 Q HN 0.824 nan 8.270 nan 0.000 0.483 294 G N 2.298 111.004 108.800 -0.157 0.000 2.371 294 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.299 294 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.299 294 G C -0.060 174.799 174.900 -0.068 0.000 1.014 294 G CA 0.090 45.132 45.100 -0.097 0.000 1.097 294 G HN 0.291 nan 8.290 nan 0.000 0.512 295 I N 1.139 121.665 120.570 -0.073 0.000 2.474 295 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 295 I C 1.279 177.381 176.117 -0.025 0.000 1.048 295 I CA 0.076 61.361 61.300 -0.026 0.000 1.383 295 I CB 1.341 39.331 38.000 -0.017 0.000 1.412 295 I HN 0.436 nan 8.210 nan 0.000 0.531 296 S N 4.032 119.726 115.700 -0.010 0.000 2.545 296 S HA 0.222 4.692 4.470 -0.001 0.000 0.275 296 S C 0.382 174.975 174.600 -0.013 0.000 1.299 296 S CA -0.524 57.666 58.200 -0.016 0.000 1.048 296 S CB 1.040 64.232 63.200 -0.014 0.000 0.938 296 S HN 0.862 nan 8.310 nan 0.000 0.496 297 S N 1.909 117.596 115.700 -0.021 0.000 3.995 297 S HA -0.221 4.248 4.470 -0.001 0.000 0.195 297 S C -0.331 174.255 174.600 -0.023 0.000 0.580 297 S CA 0.079 58.265 58.200 -0.024 0.000 1.355 297 S CB -1.747 61.441 63.200 -0.021 0.000 1.717 297 S HN 1.286 nan 8.310 nan 0.000 0.343 298 L N 2.051 123.255 121.223 -0.032 0.000 2.292 298 L HA 0.675 5.014 4.340 -0.001 0.000 0.284 298 L C 0.126 176.952 176.870 -0.074 0.000 1.065 298 L CA -0.201 54.618 54.840 -0.034 0.000 0.806 298 L CB 1.068 43.102 42.059 -0.041 0.000 1.175 298 L HN 0.525 nan 8.230 nan 0.000 0.431 299 K N 3.750 124.080 120.400 -0.117 0.000 2.138 299 K HA 0.563 4.883 4.320 -0.001 0.000 0.263 299 K C -1.567 174.832 176.600 -0.335 0.000 0.965 299 K CA -0.506 55.635 56.287 -0.243 0.000 0.868 299 K CB 1.705 34.010 32.500 -0.325 0.000 1.083 299 K HN 0.498 nan 8.250 nan 0.000 0.443 300 V N 5.335 125.044 119.914 -0.342 0.000 2.487 300 V HA 0.496 4.616 4.120 -0.001 0.000 0.298 300 V C -0.682 175.264 176.094 -0.246 0.000 1.028 300 V CA -0.772 61.386 62.300 -0.237 0.000 0.860 300 V CB 1.195 32.991 31.823 -0.044 0.000 0.991 300 V HN 0.580 nan 8.190 nan 0.000 0.427 301 F N 2.664 122.643 119.950 0.049 0.000 2.508 301 F HA 0.751 5.277 4.527 -0.001 0.000 0.325 301 F C 0.604 176.411 175.800 0.012 0.000 1.090 301 F CA -0.640 57.352 58.000 -0.013 0.000 0.945 301 F CB 2.558 41.614 39.000 0.093 0.000 1.156 301 F HN 0.577 nan 8.300 nan 0.000 0.463 302 T N -1.555 113.118 114.554 0.199 0.000 2.831 302 T HA 0.654 5.004 4.350 -0.001 0.000 0.287 302 T C -0.169 174.634 174.700 0.172 0.000 1.070 302 T CA -0.751 61.424 62.100 0.126 0.000 1.010 302 T CB 1.474 70.352 68.868 0.016 0.000 1.264 302 T HN 0.595 nan 8.240 nan 0.000 0.532 303 S N -0.024 115.791 115.700 0.193 0.000 2.623 303 S HA 0.477 4.947 4.470 -0.001 0.000 0.278 303 S C 0.766 175.475 174.600 0.182 0.000 1.148 303 S CA -1.150 57.193 58.200 0.239 0.000 1.028 303 S CB 0.633 64.062 63.200 0.383 0.000 1.145 303 S HN 0.734 nan 8.310 nan 0.000 0.523 304 R N -0.801 119.792 120.500 0.156 0.000 2.334 304 R HA 0.312 4.652 4.340 -0.001 0.000 0.216 304 R C -0.196 176.163 176.300 0.098 0.000 0.905 304 R CA 0.026 56.196 56.100 0.117 0.000 1.064 304 R CB -0.241 30.115 30.300 0.092 0.000 1.046 304 R HN 0.549 nan 8.270 nan 0.000 0.508 305 M N 1.074 120.747 119.600 0.121 0.000 2.211 305 M HA 0.077 4.556 4.480 -0.001 0.000 0.356 305 M C 1.659 178.011 176.300 0.088 0.000 1.216 305 M CA 0.136 55.492 55.300 0.094 0.000 1.134 305 M CB 1.281 33.943 32.600 0.104 0.000 1.564 305 M HN -0.170 nan 8.290 nan 0.000 0.463 306 K N 3.111 123.543 120.400 0.053 0.000 2.077 306 K HA -0.241 4.079 4.320 -0.001 0.000 0.213 306 K C 1.789 178.410 176.600 0.035 0.000 1.051 306 K CA 2.186 58.499 56.287 0.043 0.000 0.929 306 K CB -0.031 32.487 32.500 0.031 0.000 0.715 306 K HN 0.734 nan 8.250 nan 0.000 0.451 307 R N -0.039 120.470 120.500 0.016 0.000 2.096 307 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 307 R C 2.233 178.571 176.300 0.064 0.000 1.127 307 R CA 1.930 58.037 56.100 0.012 0.000 0.968 307 R CB -1.170 29.032 30.300 -0.162 0.000 0.861 307 R HN 0.285 nan 8.270 nan 0.000 0.440 308 T N -0.427 114.151 114.554 0.041 0.000 2.851 308 T HA 0.037 4.387 4.350 -0.001 0.000 0.262 308 T C 2.154 176.814 174.700 -0.068 0.000 1.043 308 T CA 0.801 62.907 62.100 0.010 0.000 1.140 308 T CB -0.333 68.528 68.868 -0.013 0.000 0.872 308 T HN 0.186 nan 8.240 nan 0.000 0.446 309 I N 1.565 122.112 120.570 -0.039 0.000 2.163 309 I HA -0.227 3.942 4.170 -0.001 0.000 0.243 309 I C 3.138 179.173 176.117 -0.137 0.000 1.085 309 I CA 1.662 62.904 61.300 -0.098 0.000 1.347 309 I CB -0.476 37.554 38.000 0.051 0.000 1.044 309 I HN 0.310 nan 8.210 nan 0.000 0.408 310 Q N -0.006 119.768 119.800 -0.044 0.000 2.096 310 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 310 Q C 2.224 178.167 176.000 -0.095 0.000 0.982 310 Q CA 2.281 58.064 55.803 -0.034 0.000 0.850 310 Q CB -0.339 28.410 28.738 0.017 0.000 0.901 310 Q HN 0.522 nan 8.270 nan 0.000 0.422 311 T N 0.781 115.283 114.554 -0.087 0.000 2.788 311 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 311 T C 1.884 176.432 174.700 -0.253 0.000 1.044 311 T CA 1.173 63.197 62.100 -0.127 0.000 1.139 311 T CB -0.265 68.592 68.868 -0.018 0.000 0.867 311 T HN 0.404 nan 8.240 nan 0.000 0.454 312 A N 1.885 124.497 122.820 -0.346 0.000 1.933 312 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 312 A C 2.275 179.630 177.584 -0.381 0.000 1.175 312 A CA 1.190 52.906 52.037 -0.536 0.000 0.628 312 A CB -0.387 17.866 19.000 -1.244 0.000 0.814 312 A HN 0.406 nan 8.150 nan 0.000 0.444 313 E N 0.145 120.186 120.200 -0.265 0.000 2.171 313 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 313 E C 2.172 178.691 176.600 -0.135 0.000 0.997 313 E CA 1.191 57.549 56.400 -0.070 0.000 0.810 313 E CB -0.515 29.177 29.700 -0.013 0.000 0.738 313 E HN 0.626 nan 8.360 nan 0.000 0.467 314 A N 1.010 123.636 122.820 -0.324 0.000 2.070 314 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 314 A C 2.245 179.599 177.584 -0.384 0.000 1.159 314 A CA 0.805 52.457 52.037 -0.642 0.000 0.656 314 A CB -0.514 17.833 19.000 -1.089 0.000 0.800 314 A HN 0.161 nan 8.150 nan 0.000 0.453 315 L N -1.497 119.588 121.223 -0.230 0.000 2.341 315 L HA 0.145 4.485 4.340 -0.001 0.000 0.214 315 L C 1.792 178.632 176.870 -0.050 0.000 1.115 315 L CA 0.585 55.343 54.840 -0.136 0.000 0.820 315 L CB -0.434 41.550 42.059 -0.124 0.000 0.944 315 L HN 0.527 nan 8.230 nan 0.000 0.452 316 G N 1.045 109.838 108.800 -0.012 0.000 2.198 316 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 316 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 316 G C 0.106 175.019 174.900 0.021 0.000 1.025 316 G CA 0.361 45.475 45.100 0.022 0.000 0.769 316 G HN 0.324 nan 8.290 nan 0.000 0.507 317 V N -3.814 116.123 119.914 0.038 0.000 3.040 317 V HA 0.925 5.045 4.120 -0.001 0.000 0.312 317 V C -2.116 174.018 176.094 0.067 0.000 1.115 317 V CA -2.689 59.628 62.300 0.028 0.000 0.998 317 V CB 1.781 33.605 31.823 0.001 0.000 1.042 317 V HN 0.078 nan 8.190 nan 0.000 0.433 318 P HA 0.477 nan 4.420 nan 0.000 0.272 318 P C -1.446 175.854 177.300 -0.000 0.000 1.223 318 P CA 0.185 63.244 63.100 -0.067 0.000 0.784 318 P CB 0.100 31.743 31.700 -0.094 0.000 0.923 319 Y N -2.354 117.908 120.300 -0.063 0.000 2.655 319 Y HA 0.699 5.248 4.550 -0.001 0.000 0.336 319 Y C -0.890 174.968 175.900 -0.071 0.000 1.154 319 Y CA -1.439 56.609 58.100 -0.085 0.000 1.055 319 Y CB 1.332 39.747 38.460 -0.074 0.000 1.295 319 Y HN 0.361 nan 8.280 nan 0.000 0.465 320 E N 1.062 121.320 120.200 0.097 0.000 2.222 320 E HA 0.362 4.712 4.350 -0.001 0.000 0.267 320 E C -1.580 174.950 176.600 -0.116 0.000 0.884 320 E CA -0.875 55.487 56.400 -0.064 0.000 0.764 320 E CB 1.738 31.386 29.700 -0.087 0.000 1.169 320 E HN 0.760 nan 8.360 nan 0.000 0.413 321 Q N 2.872 122.599 119.800 -0.121 0.000 2.235 321 Q HA 0.398 4.738 4.340 -0.001 0.000 0.250 321 Q C -1.023 174.915 176.000 -0.103 0.000 0.909 321 Q CA -0.185 55.593 55.803 -0.041 0.000 0.910 321 Q CB 1.622 30.419 28.738 0.099 0.000 1.223 321 Q HN 0.442 nan 8.270 nan 0.000 0.432 322 F N 1.319 121.338 119.950 0.116 0.000 2.499 322 F HA 0.199 4.725 4.527 -0.001 0.000 0.333 322 F C 0.882 176.712 175.800 0.049 0.000 1.138 322 F CA -0.950 57.076 58.000 0.044 0.000 0.945 322 F CB 1.588 40.570 39.000 -0.030 0.000 1.181 322 F HN 0.522 nan 8.300 nan 0.000 0.435 323 K N 2.969 123.516 120.400 0.244 0.000 2.211 323 K HA -0.153 4.167 4.320 -0.001 0.000 0.204 323 K C 1.732 178.391 176.600 0.099 0.000 1.047 323 K CA 1.818 58.185 56.287 0.134 0.000 0.935 323 K CB -0.087 32.465 32.500 0.087 0.000 0.728 323 K HN 0.669 nan 8.250 nan 0.000 0.452 324 A N -0.042 122.831 122.820 0.088 0.000 2.209 324 A HA 0.061 4.380 4.320 -0.001 0.000 0.212 324 A C 1.756 179.383 177.584 0.070 0.000 1.158 324 A CA 0.727 52.782 52.037 0.032 0.000 0.742 324 A CB -0.356 18.615 19.000 -0.048 0.000 0.790 324 A HN 0.339 nan 8.150 nan 0.000 0.472 325 L N -0.471 120.844 121.223 0.153 0.000 2.607 325 L HA 0.081 4.421 4.340 -0.001 0.000 0.228 325 L C 0.064 177.056 176.870 0.204 0.000 1.123 325 L CA -0.496 54.464 54.840 0.199 0.000 0.890 325 L CB -0.269 41.957 42.059 0.277 0.000 1.103 325 L HN 0.236 nan 8.230 nan 0.000 0.468 326 N N 1.299 120.060 118.700 0.100 0.000 2.329 326 N HA -0.089 4.650 4.740 -0.001 0.000 0.237 326 N C 0.243 175.639 175.510 -0.190 0.000 1.258 326 N CA 0.298 53.318 53.050 -0.051 0.000 0.866 326 N CB 0.265 38.718 38.487 -0.057 0.000 1.102 326 N HN 0.032 nan 8.380 nan 0.000 0.440 327 E N 0.819 120.684 120.200 -0.559 0.000 2.404 327 E HA 0.119 4.469 4.350 -0.001 0.000 0.261 327 E C 0.133 176.610 176.600 -0.206 0.000 1.074 327 E CA -0.360 55.800 56.400 -0.399 0.000 0.917 327 E CB 0.419 29.811 29.700 -0.514 0.000 0.965 327 E HN 0.454 nan 8.360 nan 0.000 0.433 328 I N 2.203 122.674 120.570 -0.166 0.000 3.058 328 I HA -0.152 4.018 4.170 -0.001 0.000 0.299 328 I C -0.022 176.017 176.117 -0.128 0.000 1.238 328 I CA 0.789 61.980 61.300 -0.182 0.000 1.423 328 I CB 0.441 38.272 38.000 -0.283 0.000 1.330 328 I HN 0.572 nan 8.210 nan 0.000 0.589 329 D N 5.644 125.981 120.400 -0.106 0.000 2.280 329 D HA 0.360 5.000 4.640 -0.001 0.000 0.236 329 D C 0.245 176.535 176.300 -0.017 0.000 1.082 329 D CA -0.344 53.616 54.000 -0.067 0.000 0.834 329 D CB 1.793 42.552 40.800 -0.068 0.000 1.100 329 D HN 0.550 nan 8.370 nan 0.000 0.486 330 A N 3.308 126.142 122.820 0.025 0.000 2.259 330 A HA 0.483 4.802 4.320 -0.001 0.000 0.208 330 A C 1.551 179.186 177.584 0.085 0.000 1.201 330 A CA 0.697 52.821 52.037 0.144 0.000 0.824 330 A CB -0.890 18.189 19.000 0.133 0.000 0.838 330 A HN 0.962 nan 8.150 nan 0.000 0.485 331 G N -0.235 108.569 108.800 0.007 0.000 2.629 331 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.313 331 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.313 331 G C 1.383 176.229 174.900 -0.090 0.000 1.217 331 G CA 2.043 47.122 45.100 -0.036 0.000 0.994 331 G HN 1.478 nan 8.290 nan 0.000 0.549 332 V N -2.071 117.746 119.914 -0.162 0.000 2.913 332 V HA 0.039 4.158 4.120 -0.001 0.000 0.260 332 V C 2.295 178.238 176.094 -0.251 0.000 1.098 332 V CA 2.375 64.547 62.300 -0.213 0.000 1.121 332 V CB -0.881 30.744 31.823 -0.330 0.000 0.714 332 V HN 0.984 nan 8.190 nan 0.000 0.487 333 C N 0.439 119.535 119.300 -0.340 0.000 2.693 333 C HA 0.338 4.797 4.460 -0.001 0.000 0.286 333 C C 0.897 175.776 174.990 -0.184 0.000 1.277 333 C CA -0.844 57.971 59.018 -0.338 0.000 1.705 333 C CB -1.617 25.700 27.740 -0.704 0.000 1.879 333 C HN 0.482 nan 8.230 nan 0.000 0.607 334 E N 1.635 121.763 120.200 -0.120 0.000 2.465 334 E HA -0.016 4.333 4.350 -0.001 0.000 0.260 334 E C 0.650 177.202 176.600 -0.080 0.000 0.980 334 E CA 0.774 57.125 56.400 -0.081 0.000 0.927 334 E CB 0.140 29.803 29.700 -0.062 0.000 0.934 334 E HN 0.525 nan 8.360 nan 0.000 0.459 335 E N 0.514 120.665 120.200 -0.082 0.000 3.916 335 E HA -0.249 4.100 4.350 -0.001 0.000 0.331 335 E C 0.070 176.614 176.600 -0.092 0.000 0.729 335 E CA 0.749 57.103 56.400 -0.076 0.000 1.222 335 E CB -0.648 29.021 29.700 -0.051 0.000 1.633 335 E HN 0.525 nan 8.360 nan 0.000 0.437 336 M N 0.279 119.807 119.600 -0.121 0.000 2.114 336 M HA 0.217 4.696 4.480 -0.001 0.000 0.280 336 M C 1.019 177.192 176.300 -0.211 0.000 1.209 336 M CA 0.481 55.703 55.300 -0.129 0.000 1.044 336 M CB 0.547 33.075 32.600 -0.120 0.000 1.404 336 M HN 0.080 nan 8.290 nan 0.000 0.499 337 T N -2.951 111.478 114.554 -0.207 0.000 2.945 337 T HA 0.356 4.706 4.350 -0.001 0.000 0.286 337 T C 0.519 175.057 174.700 -0.270 0.000 1.025 337 T CA -0.665 61.265 62.100 -0.283 0.000 1.039 337 T CB 0.657 69.391 68.868 -0.222 0.000 1.068 337 T HN 0.535 nan 8.240 nan 0.000 0.497 338 Y N -0.103 120.108 120.300 -0.148 0.000 2.315 338 Y HA -0.081 4.469 4.550 -0.001 0.000 0.288 338 Y C 2.775 178.502 175.900 -0.288 0.000 1.154 338 Y CA 1.454 59.443 58.100 -0.184 0.000 1.229 338 Y CB -0.089 38.385 38.460 0.024 0.000 0.980 338 Y HN 0.807 nan 8.280 nan 0.000 0.540 339 E N 0.517 120.701 120.200 -0.027 0.000 2.047 339 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 339 E C 1.753 178.251 176.600 -0.170 0.000 0.987 339 E CA 1.287 57.648 56.400 -0.065 0.000 0.799 339 E CB -0.009 29.686 29.700 -0.007 0.000 0.752 339 E HN 0.553 nan 8.360 nan 0.000 0.449 340 E N 0.066 120.165 120.200 -0.168 0.000 2.204 340 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 340 E C 1.974 178.449 176.600 -0.209 0.000 0.990 340 E CA 0.714 56.992 56.400 -0.204 0.000 0.821 340 E CB 0.055 29.716 29.700 -0.066 0.000 0.750 340 E HN 0.332 nan 8.360 nan 0.000 0.477 341 I N 0.418 120.838 120.570 -0.250 0.000 2.277 341 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 341 I C 2.554 178.458 176.117 -0.355 0.000 1.094 341 I CA 0.758 61.890 61.300 -0.279 0.000 1.393 341 I CB -0.036 37.669 38.000 -0.492 0.000 1.078 341 I HN 0.064 nan 8.210 nan 0.000 0.417 342 Q N 1.583 121.048 119.800 -0.559 0.000 2.096 342 Q HA -0.295 4.044 4.340 -0.001 0.000 0.204 342 Q C 1.986 177.896 176.000 -0.149 0.000 0.982 342 Q CA 2.237 57.856 55.803 -0.307 0.000 0.850 342 Q CB -0.370 28.278 28.738 -0.150 0.000 0.901 342 Q HN 0.539 nan 8.270 nan 0.000 0.422 343 E N -1.242 118.815 120.200 -0.240 0.000 2.051 343 E HA -0.243 4.107 4.350 -0.001 0.000 0.192 343 E C 1.520 177.921 176.600 -0.332 0.000 0.991 343 E CA 1.483 57.698 56.400 -0.308 0.000 0.799 343 E CB -0.211 29.210 29.700 -0.465 0.000 0.748 343 E HN 0.744 nan 8.360 nan 0.000 0.449 344 H N -2.534 116.424 119.070 -0.187 0.000 2.547 344 H HA 0.076 4.631 4.556 -0.001 0.000 0.272 344 H C -0.066 174.874 175.328 -0.646 0.000 0.971 344 H CA 0.533 56.332 56.048 -0.416 0.000 1.245 344 H CB 0.478 29.937 29.762 -0.505 0.000 1.440 344 H HN 0.125 nan 8.280 nan 0.000 0.540 345 Y N -0.168 120.157 120.300 0.041 0.000 2.512 345 Y HA 0.187 4.737 4.550 -0.001 0.000 0.326 345 Y C -1.994 173.969 175.900 0.106 0.000 1.008 345 Y CA -1.976 56.162 58.100 0.064 0.000 1.139 345 Y CB 1.083 39.565 38.460 0.038 0.000 1.137 345 Y HN 0.101 nan 8.280 nan 0.000 0.630 346 P HA -0.179 nan 4.420 nan 0.000 0.216 346 P C 0.874 178.316 177.300 0.236 0.000 1.150 346 P CA 1.661 64.889 63.100 0.214 0.000 0.837 346 P CB 0.592 32.364 31.700 0.119 0.000 0.786 347 E N 0.049 120.368 120.200 0.198 0.000 2.072 347 E HA -0.156 4.194 4.350 -0.001 0.000 0.190 347 E C 1.991 178.692 176.600 0.168 0.000 0.982 347 E CA 0.982 57.476 56.400 0.157 0.000 0.803 347 E CB -0.249 29.538 29.700 0.145 0.000 0.755 347 E HN 0.266 nan 8.360 nan 0.000 0.453 348 E N 0.955 121.326 120.200 0.285 0.000 2.023 348 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 348 E C 1.699 178.456 176.600 0.262 0.000 1.003 348 E CA 0.888 57.498 56.400 0.350 0.000 0.809 348 E CB -0.593 29.412 29.700 0.507 0.000 0.755 348 E HN 0.219 nan 8.360 nan 0.000 0.449 349 F N 0.667 120.751 119.950 0.222 0.000 2.085 349 F HA -0.370 4.156 4.527 -0.001 0.000 0.299 349 F C 2.156 177.966 175.800 0.018 0.000 1.096 349 F CA 1.425 59.540 58.000 0.193 0.000 1.227 349 F CB -0.088 39.020 39.000 0.180 0.000 0.983 349 F HN 0.108 nan 8.300 nan 0.000 0.482 350 A N 0.054 122.870 122.820 -0.005 0.000 1.929 350 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 350 A C 2.094 179.537 177.584 -0.236 0.000 1.176 350 A CA 1.369 53.314 52.037 -0.154 0.000 0.628 350 A CB -0.964 18.000 19.000 -0.060 0.000 0.816 350 A HN 0.477 nan 8.150 nan 0.000 0.444 351 L N -1.102 119.932 121.223 -0.315 0.000 2.083 351 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 351 L C 2.752 179.149 176.870 -0.789 0.000 1.083 351 L CA 1.685 56.200 54.840 -0.542 0.000 0.752 351 L CB -0.429 41.198 42.059 -0.720 0.000 0.899 351 L HN 0.448 nan 8.230 nan 0.000 0.433 352 R N 0.279 120.256 120.500 -0.872 0.000 2.096 352 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 352 R C 1.737 177.867 176.300 -0.284 0.000 1.127 352 R CA 1.715 57.492 56.100 -0.538 0.000 0.968 352 R CB -0.080 30.036 30.300 -0.308 0.000 0.861 352 R HN 0.259 nan 8.270 nan 0.000 0.440 353 D N 0.201 120.430 120.400 -0.285 0.000 2.264 353 D HA -0.127 4.512 4.640 -0.001 0.000 0.208 353 D C 1.663 177.890 176.300 -0.121 0.000 0.966 353 D CA 1.009 54.890 54.000 -0.198 0.000 0.864 353 D CB 0.032 40.664 40.800 -0.281 0.000 0.933 353 D HN 0.429 nan 8.370 nan 0.000 0.499 354 Q N -0.521 119.186 119.800 -0.155 0.000 2.245 354 Q HA -0.031 4.309 4.340 -0.001 0.000 0.201 354 Q C 0.077 176.053 176.000 -0.040 0.000 0.955 354 Q CA 0.760 56.506 55.803 -0.094 0.000 0.870 354 Q CB 0.554 29.230 28.738 -0.103 0.000 0.945 354 Q HN 0.019 nan 8.270 nan 0.000 0.461 355 D N -0.453 119.924 120.400 -0.039 0.000 2.668 355 D HA 0.074 4.713 4.640 -0.001 0.000 0.247 355 D C -0.200 176.121 176.300 0.035 0.000 1.268 355 D CA -0.080 53.943 54.000 0.037 0.000 0.842 355 D CB 0.422 41.271 40.800 0.082 0.000 1.399 355 D HN -0.105 nan 8.370 nan 0.000 0.530 356 K N 1.314 121.703 120.400 -0.019 0.000 2.280 356 K HA -0.174 4.146 4.320 -0.001 0.000 0.202 356 K C 1.261 177.791 176.600 -0.117 0.000 1.047 356 K CA 0.909 57.108 56.287 -0.147 0.000 0.942 356 K CB 0.066 32.331 32.500 -0.392 0.000 0.739 356 K HN 0.322 nan 8.250 nan 0.000 0.457 357 Y N 0.685 120.907 120.300 -0.130 0.000 2.184 357 Y HA -0.063 4.486 4.550 -0.001 0.000 0.290 357 Y C 1.795 177.713 175.900 0.030 0.000 1.129 357 Y CA 1.555 59.619 58.100 -0.060 0.000 1.144 357 Y CB 0.183 38.612 38.460 -0.051 0.000 0.995 357 Y HN -0.064 nan 8.280 nan 0.000 0.513 358 R N -1.907 118.571 120.500 -0.035 0.000 2.156 358 R HA 0.005 4.344 4.340 -0.001 0.000 0.207 358 R C -0.041 176.229 176.300 -0.050 0.000 1.040 358 R CA 0.070 56.111 56.100 -0.099 0.000 1.013 358 R CB -0.390 29.923 30.300 0.020 0.000 0.931 358 R HN 0.188 nan 8.270 nan 0.000 0.465 359 Y N 2.182 122.423 120.300 -0.098 0.000 2.597 359 Y HA -0.012 4.537 4.550 -0.001 0.000 0.336 359 Y C 0.029 175.843 175.900 -0.143 0.000 1.216 359 Y CA 0.429 58.468 58.100 -0.101 0.000 1.463 359 Y CB 0.450 38.856 38.460 -0.091 0.000 1.303 359 Y HN -0.126 nan 8.280 nan 0.000 0.576 360 R N 4.991 125.198 120.500 -0.489 0.000 2.514 360 R HA 0.276 4.615 4.340 -0.001 0.000 0.301 360 R C -1.353 174.819 176.300 -0.213 0.000 0.962 360 R CA -0.895 55.024 56.100 -0.302 0.000 0.882 360 R CB 1.464 31.601 30.300 -0.271 0.000 1.143 360 R HN 0.692 nan 8.270 nan 0.000 0.452 361 Y N 2.250 122.537 120.300 -0.023 0.000 2.326 361 Y HA 0.134 4.684 4.550 -0.001 0.000 0.333 361 Y C -1.564 174.262 175.900 -0.123 0.000 1.240 361 Y CA -2.230 55.860 58.100 -0.016 0.000 1.365 361 Y CB 0.829 39.263 38.460 -0.042 0.000 1.289 361 Y HN 0.285 nan 8.280 nan 0.000 0.548 362 P HA -0.095 nan 4.420 nan 0.000 0.260 362 P C -0.666 176.601 177.300 -0.055 0.000 1.172 362 P CA 0.817 63.887 63.100 -0.049 0.000 0.760 362 P CB 0.213 31.863 31.700 -0.083 0.000 0.773 363 K N -0.152 120.219 120.400 -0.049 0.000 3.341 363 K HA -0.144 4.176 4.320 -0.001 0.000 0.305 363 K C 0.771 177.348 176.600 -0.040 0.000 1.270 363 K CA 1.015 57.275 56.287 -0.046 0.000 0.897 363 K CB -1.946 30.526 32.500 -0.046 0.000 1.264 363 K HN 0.724 nan 8.250 nan 0.000 0.468 364 G N 0.339 109.123 108.800 -0.027 0.000 2.685 364 G HA2 0.561 4.521 3.960 -0.001 0.000 0.298 364 G HA3 0.561 4.521 3.960 -0.001 0.000 0.298 364 G C -0.889 173.975 174.900 -0.060 0.000 1.277 364 G CA -0.807 44.284 45.100 -0.016 0.000 0.986 364 G HN 0.115 nan 8.290 nan 0.000 0.487 365 E N -0.521 119.632 120.200 -0.078 0.000 2.280 365 E HA 0.489 4.838 4.350 -0.001 0.000 0.264 365 E C 0.194 176.707 176.600 -0.145 0.000 1.064 365 E CA -0.538 55.789 56.400 -0.122 0.000 0.900 365 E CB 1.500 31.115 29.700 -0.141 0.000 1.123 365 E HN 0.521 nan 8.360 nan 0.000 0.418 366 S N -0.142 115.454 115.700 -0.174 0.000 2.747 366 S HA 0.215 4.684 4.470 -0.001 0.000 0.300 366 S C 0.399 174.869 174.600 -0.217 0.000 1.121 366 S CA -0.574 57.526 58.200 -0.166 0.000 0.995 366 S CB 0.367 63.443 63.200 -0.206 0.000 1.113 366 S HN 0.518 nan 8.310 nan 0.000 0.547 367 Y N 0.453 120.544 120.300 -0.348 0.000 2.242 367 Y HA -0.007 4.543 4.550 -0.001 0.000 0.291 367 Y C 2.670 178.270 175.900 -0.501 0.000 1.137 367 Y CA 1.717 59.623 58.100 -0.323 0.000 1.181 367 Y CB -0.434 37.903 38.460 -0.204 0.000 0.989 367 Y HN 0.942 nan 8.280 nan 0.000 0.527 368 E N 0.219 119.940 120.200 -0.798 0.000 2.038 368 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 368 E C 1.648 178.049 176.600 -0.330 0.000 1.000 368 E CA 1.766 57.734 56.400 -0.721 0.000 0.803 368 E CB -0.071 29.231 29.700 -0.663 0.000 0.750 368 E HN 0.339 nan 8.360 nan 0.000 0.448 369 D N 0.316 120.547 120.400 -0.282 0.000 2.106 369 D HA -0.200 4.439 4.640 -0.001 0.000 0.191 369 D C 1.977 178.172 176.300 -0.175 0.000 0.997 369 D CA 0.984 54.865 54.000 -0.199 0.000 0.834 369 D CB -0.492 40.200 40.800 -0.180 0.000 0.956 369 D HN 0.170 nan 8.370 nan 0.000 0.448 370 L N 0.650 121.754 121.223 -0.199 0.000 1.990 370 L HA -0.189 4.151 4.340 -0.001 0.000 0.213 370 L C 2.371 179.182 176.870 -0.099 0.000 1.072 370 L CA 1.433 56.176 54.840 -0.161 0.000 0.755 370 L CB -0.754 41.161 42.059 -0.241 0.000 0.889 370 L HN -0.069 nan 8.230 nan 0.000 0.432 371 V N -0.256 119.591 119.914 -0.112 0.000 2.252 371 V HA -0.400 3.719 4.120 -0.001 0.000 0.249 371 V C 2.659 178.667 176.094 -0.143 0.000 1.056 371 V CA 2.290 64.509 62.300 -0.134 0.000 1.022 371 V CB -0.719 30.913 31.823 -0.318 0.000 0.641 371 V HN 0.686 nan 8.190 nan 0.000 0.445 372 Q N 0.184 119.887 119.800 -0.162 0.000 2.030 372 Q HA -0.300 4.040 4.340 -0.001 0.000 0.204 372 Q C 2.470 178.430 176.000 -0.065 0.000 0.986 372 Q CA 2.447 58.178 55.803 -0.119 0.000 0.843 372 Q CB -0.236 28.432 28.738 -0.117 0.000 0.904 372 Q HN 0.664 nan 8.270 nan 0.000 0.420 373 R N 0.045 120.504 120.500 -0.068 0.000 2.200 373 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 373 R C 1.910 178.193 176.300 -0.029 0.000 1.127 373 R CA 0.998 57.068 56.100 -0.049 0.000 0.989 373 R CB -0.182 30.082 30.300 -0.059 0.000 0.869 373 R HN 0.323 nan 8.270 nan 0.000 0.459 374 L N 0.243 121.465 121.223 -0.000 0.000 2.558 374 L HA 0.064 4.403 4.340 -0.001 0.000 0.225 374 L C 1.884 178.771 176.870 0.028 0.000 1.128 374 L CA 0.371 55.228 54.840 0.029 0.000 0.868 374 L CB -0.139 41.978 42.059 0.097 0.000 1.006 374 L HN 0.293 nan 8.230 nan 0.000 0.454 375 E N 0.672 120.901 120.200 0.048 0.000 2.048 375 E HA -0.254 4.096 4.350 -0.001 0.000 0.202 375 E C -0.613 176.005 176.600 0.030 0.000 1.021 375 E CA 1.881 58.324 56.400 0.071 0.000 0.825 375 E CB -0.812 28.935 29.700 0.077 0.000 0.756 375 E HN 0.378 nan 8.360 nan 0.000 0.454 376 P HA -0.178 nan 4.420 nan 0.000 0.216 376 P C 1.348 178.559 177.300 -0.148 0.000 1.150 376 P CA 1.153 64.217 63.100 -0.060 0.000 0.843 376 P CB 0.034 31.662 31.700 -0.121 0.000 0.787 377 V N -0.193 119.614 119.914 -0.179 0.000 2.307 377 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 377 V C 2.452 178.483 176.094 -0.105 0.000 1.045 377 V CA 1.424 63.599 62.300 -0.208 0.000 1.024 377 V CB -1.112 30.635 31.823 -0.126 0.000 0.651 377 V HN 0.035 nan 8.190 nan 0.000 0.449 378 I N -0.370 120.119 120.570 -0.136 0.000 2.151 378 I HA -0.340 3.830 4.170 -0.001 0.000 0.243 378 I C 2.472 178.517 176.117 -0.120 0.000 1.080 378 I CA 2.238 63.373 61.300 -0.274 0.000 1.339 378 I CB -0.751 36.873 38.000 -0.628 0.000 1.039 378 I HN 0.388 nan 8.210 nan 0.000 0.409 379 M N 0.927 120.496 119.600 -0.052 0.000 2.117 379 M HA -0.225 4.255 4.480 -0.001 0.000 0.262 379 M C 2.043 178.332 176.300 -0.018 0.000 1.065 379 M CA 1.781 57.061 55.300 -0.033 0.000 1.114 379 M CB -0.317 32.278 32.600 -0.008 0.000 1.361 379 M HN 0.029 nan 8.290 nan 0.000 0.408 380 E N -0.034 120.159 120.200 -0.011 0.000 2.150 380 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 380 E C 1.809 178.526 176.600 0.195 0.000 0.985 380 E CA 1.317 57.749 56.400 0.054 0.000 0.814 380 E CB -0.471 29.186 29.700 -0.072 0.000 0.752 380 E HN 0.616 nan 8.360 nan 0.000 0.466 381 L N 0.474 121.821 121.223 0.206 0.000 2.141 381 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 381 L C 2.253 179.297 176.870 0.289 0.000 1.094 381 L CA 1.082 56.127 54.840 0.341 0.000 0.763 381 L CB -0.416 41.909 42.059 0.444 0.000 0.908 381 L HN 0.165 nan 8.230 nan 0.000 0.437 382 E N 0.270 120.582 120.200 0.185 0.000 2.106 382 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 382 E C 2.236 178.911 176.600 0.125 0.000 0.984 382 E CA 0.893 57.348 56.400 0.091 0.000 0.806 382 E CB -0.055 29.615 29.700 -0.051 0.000 0.750 382 E HN 0.465 nan 8.360 nan 0.000 0.458 383 R N 0.433 121.027 120.500 0.156 0.000 2.189 383 R HA 0.014 4.353 4.340 -0.001 0.000 0.218 383 R C 1.035 177.485 176.300 0.250 0.000 1.074 383 R CA 0.412 56.637 56.100 0.209 0.000 0.991 383 R CB 0.134 30.506 30.300 0.120 0.000 0.883 383 R HN 0.180 nan 8.270 nan 0.000 0.457 384 Q N 0.337 120.302 119.800 0.276 0.000 2.317 384 Q HA 0.080 4.420 4.340 -0.001 0.000 0.229 384 Q C 0.424 176.571 176.000 0.244 0.000 0.984 384 Q CA 0.327 56.268 55.803 0.230 0.000 0.911 384 Q CB 1.397 30.291 28.738 0.261 0.000 1.217 384 Q HN 0.154 nan 8.270 nan 0.000 0.501 385 E N 0.458 120.729 120.200 0.118 0.000 2.611 385 E HA 0.099 4.448 4.350 -0.001 0.000 0.284 385 E C -0.313 176.339 176.600 0.087 0.000 0.800 385 E CA -0.302 56.155 56.400 0.095 0.000 1.264 385 E CB 0.303 30.003 29.700 -0.000 0.000 1.735 385 E HN 0.414 nan 8.360 nan 0.000 0.526 386 N N 1.147 119.878 118.700 0.051 0.000 2.430 386 N HA 0.211 4.950 4.740 -0.001 0.000 0.265 386 N C -1.141 174.403 175.510 0.057 0.000 1.100 386 N CA 0.101 53.188 53.050 0.062 0.000 0.961 386 N CB 1.713 40.244 38.487 0.073 0.000 1.075 386 N HN -0.008 nan 8.380 nan 0.000 0.478 387 V N 3.208 123.173 119.914 0.085 0.000 2.932 387 V HA 0.514 4.634 4.120 -0.001 0.000 0.307 387 V C -1.562 174.615 176.094 0.140 0.000 1.147 387 V CA -0.930 61.393 62.300 0.039 0.000 0.951 387 V CB 2.341 34.190 31.823 0.042 0.000 1.031 387 V HN 0.465 nan 8.190 nan 0.000 0.426 388 L N 7.077 128.346 121.223 0.076 0.000 2.341 388 L HA 0.850 5.189 4.340 -0.001 0.000 0.278 388 L C -1.158 175.784 176.870 0.119 0.000 1.005 388 L CA -0.054 54.872 54.840 0.143 0.000 0.818 388 L CB 1.993 44.079 42.059 0.046 0.000 1.259 388 L HN 0.483 nan 8.230 nan 0.000 0.418 389 V N 6.785 126.813 119.914 0.190 0.000 2.376 389 V HA 0.432 4.551 4.120 -0.001 0.000 0.287 389 V C 0.026 176.218 176.094 0.164 0.000 1.015 389 V CA -0.356 62.085 62.300 0.235 0.000 0.834 389 V CB 1.252 33.263 31.823 0.313 0.000 1.001 389 V HN 0.632 nan 8.190 nan 0.000 0.428 390 I N 5.873 126.512 120.570 0.116 0.000 2.291 390 I HA 0.410 4.580 4.170 -0.001 0.000 0.290 390 I C 0.710 176.848 176.117 0.035 0.000 1.050 390 I CA -0.059 61.275 61.300 0.057 0.000 1.245 390 I CB 0.443 38.440 38.000 -0.004 0.000 1.405 390 I HN 0.897 nan 8.210 nan 0.000 0.478 391 C N 4.124 123.425 119.300 0.002 0.000 4.171 391 C HA 0.632 5.092 4.460 -0.001 0.000 0.169 391 C C 0.094 174.863 174.990 -0.368 0.000 3.202 391 C CA -0.512 58.452 59.018 -0.088 0.000 1.826 391 C CB 1.388 29.222 27.740 0.156 0.000 3.952 391 C HN 0.610 nan 8.230 nan 0.000 0.458 392 H N -0.456 118.742 119.070 0.214 0.000 2.949 392 H HA 0.346 4.902 4.556 -0.001 0.000 0.356 392 H C 0.321 175.748 175.328 0.165 0.000 1.212 392 H CA -0.093 56.097 56.048 0.236 0.000 1.136 392 H CB 1.544 31.415 29.762 0.182 0.000 1.869 392 H HN 0.741 nan 8.280 nan 0.000 0.556 393 Q N 0.889 120.865 119.800 0.294 0.000 2.045 393 Q HA -0.162 4.178 4.340 -0.001 0.000 0.206 393 Q C 1.849 177.980 176.000 0.219 0.000 0.991 393 Q CA 2.272 58.205 55.803 0.217 0.000 0.851 393 Q CB -0.056 28.807 28.738 0.209 0.000 0.911 393 Q HN 0.715 nan 8.270 nan 0.000 0.418 394 A N -0.329 122.602 122.820 0.185 0.000 1.897 394 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 394 A C 2.229 179.873 177.584 0.101 0.000 1.181 394 A CA 1.304 53.410 52.037 0.115 0.000 0.620 394 A CB -0.703 18.195 19.000 -0.170 0.000 0.821 394 A HN 0.313 nan 8.150 nan 0.000 0.443 395 V N -0.056 119.929 119.914 0.118 0.000 2.252 395 V HA -0.367 3.752 4.120 -0.001 0.000 0.249 395 V C 2.621 178.834 176.094 0.198 0.000 1.056 395 V CA 2.520 64.909 62.300 0.149 0.000 1.022 395 V CB -0.712 31.239 31.823 0.213 0.000 0.641 395 V HN 0.723 nan 8.190 nan 0.000 0.445 396 M N -0.523 119.204 119.600 0.210 0.000 2.202 396 M HA -0.225 4.254 4.480 -0.001 0.000 0.262 396 M C 2.385 178.822 176.300 0.228 0.000 1.063 396 M CA 1.814 57.241 55.300 0.211 0.000 1.097 396 M CB -0.181 32.524 32.600 0.176 0.000 1.382 396 M HN 0.214 nan 8.290 nan 0.000 0.413 397 R N -0.912 119.732 120.500 0.241 0.000 2.075 397 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 397 R C 2.302 178.775 176.300 0.288 0.000 1.126 397 R CA 1.669 57.927 56.100 0.262 0.000 0.963 397 R CB -0.782 29.706 30.300 0.314 0.000 0.858 397 R HN 0.479 nan 8.270 nan 0.000 0.435 398 C N 0.901 120.384 119.300 0.305 0.000 2.436 398 C HA -0.076 4.384 4.460 -0.001 0.000 0.277 398 C C 2.632 177.832 174.990 0.350 0.000 1.241 398 C CA 0.639 59.872 59.018 0.359 0.000 1.721 398 C CB -0.938 26.986 27.740 0.307 0.000 2.043 398 C HN 0.440 nan 8.230 nan 0.000 0.472 399 L N 0.133 121.528 121.223 0.287 0.000 2.042 399 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 399 L C 2.565 179.669 176.870 0.390 0.000 1.076 399 L CA 1.406 56.421 54.840 0.292 0.000 0.749 399 L CB -0.745 41.529 42.059 0.359 0.000 0.893 399 L HN 0.415 nan 8.230 nan 0.000 0.432 400 L N -0.361 121.064 121.223 0.336 0.000 2.027 400 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 400 L C 2.908 179.918 176.870 0.234 0.000 1.074 400 L CA 1.171 56.190 54.840 0.299 0.000 0.745 400 L CB -0.563 41.625 42.059 0.215 0.000 0.898 400 L HN 0.240 nan 8.230 nan 0.000 0.433 401 A N -0.783 122.171 122.820 0.223 0.000 1.908 401 A HA -0.315 4.004 4.320 -0.001 0.000 0.218 401 A C 2.141 179.803 177.584 0.130 0.000 1.181 401 A CA 1.901 54.053 52.037 0.192 0.000 0.627 401 A CB -0.921 18.236 19.000 0.262 0.000 0.818 401 A HN 0.514 nan 8.150 nan 0.000 0.445 402 Y N -0.568 119.691 120.300 -0.068 0.000 2.089 402 Y HA -0.192 4.357 4.550 -0.001 0.000 0.282 402 Y C 1.958 177.645 175.900 -0.355 0.000 1.139 402 Y CA 1.978 59.786 58.100 -0.488 0.000 1.123 402 Y CB -0.672 37.113 38.460 -1.125 0.000 0.980 402 Y HN 0.268 nan 8.280 nan 0.000 0.493 403 F N -0.229 119.617 119.950 -0.174 0.000 2.293 403 F HA -0.105 4.421 4.527 -0.001 0.000 0.300 403 F C 1.628 177.334 175.800 -0.156 0.000 1.086 403 F CA 0.881 58.759 58.000 -0.204 0.000 1.375 403 F CB -0.104 38.895 39.000 -0.002 0.000 1.045 403 F HN 0.037 nan 8.300 nan 0.000 0.516 404 L N -0.561 120.702 121.223 0.068 0.000 2.769 404 L HA 0.151 4.490 4.340 -0.001 0.000 0.240 404 L C -0.059 176.806 176.870 -0.009 0.000 1.163 404 L CA -0.097 54.766 54.840 0.038 0.000 0.962 404 L CB -0.267 41.834 42.059 0.070 0.000 1.258 404 L HN 0.005 nan 8.230 nan 0.000 0.513 405 D N 1.477 121.839 120.400 -0.064 0.000 2.689 405 D HA -0.156 4.483 4.640 -0.001 0.000 0.237 405 D C 0.140 176.430 176.300 -0.016 0.000 1.148 405 D CA 0.708 54.670 54.000 -0.063 0.000 0.656 405 D CB -0.076 40.678 40.800 -0.077 0.000 1.050 405 D HN -0.006 nan 8.370 nan 0.000 0.426 406 K N 0.054 120.466 120.400 0.020 0.000 2.098 406 K HA 0.468 4.788 4.320 -0.001 0.000 0.257 406 K C 0.753 177.358 176.600 0.008 0.000 0.999 406 K CA -0.453 55.848 56.287 0.024 0.000 0.924 406 K CB 1.002 33.536 32.500 0.056 0.000 1.028 406 K HN 0.308 nan 8.250 nan 0.000 0.466 407 S N -0.739 114.947 115.700 -0.022 0.000 2.601 407 S HA 0.033 4.503 4.470 -0.001 0.000 0.271 407 S C 1.310 175.832 174.600 -0.129 0.000 1.305 407 S CA 0.004 58.161 58.200 -0.071 0.000 1.022 407 S CB 1.045 64.201 63.200 -0.074 0.000 0.940 407 S HN 0.556 nan 8.310 nan 0.000 0.525 408 S N 0.962 116.495 115.700 -0.279 0.000 2.419 408 S HA -0.195 4.275 4.470 -0.001 0.000 0.235 408 S C 1.395 175.718 174.600 -0.461 0.000 1.019 408 S CA 1.299 59.127 58.200 -0.619 0.000 0.982 408 S CB -0.738 61.736 63.200 -1.210 0.000 0.789 408 S HN 0.843 nan 8.310 nan 0.000 0.490 409 E N 1.061 121.118 120.200 -0.239 0.000 2.047 409 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 409 E C 2.318 178.930 176.600 0.019 0.000 0.987 409 E CA 1.300 57.649 56.400 -0.085 0.000 0.799 409 E CB -0.084 29.580 29.700 -0.059 0.000 0.752 409 E HN 0.693 nan 8.360 nan 0.000 0.449 410 E N 0.372 120.574 120.200 0.003 0.000 2.107 410 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 410 E C 2.146 178.807 176.600 0.102 0.000 0.982 410 E CA 0.429 56.871 56.400 0.070 0.000 0.809 410 E CB -0.084 29.637 29.700 0.035 0.000 0.756 410 E HN 0.128 nan 8.360 nan 0.000 0.459 411 L N 2.296 123.548 121.223 0.049 0.000 2.010 411 L HA -0.162 4.178 4.340 -0.001 0.000 0.219 411 L C -1.150 175.744 176.870 0.039 0.000 1.077 411 L CA 2.274 57.171 54.840 0.096 0.000 0.773 411 L CB -1.849 40.294 42.059 0.139 0.000 0.892 411 L HN 0.006 nan 8.230 nan 0.000 0.436 412 P HA -0.107 nan 4.420 nan 0.000 0.239 412 P C 0.338 177.251 177.300 -0.646 0.000 1.184 412 P CA 1.408 64.044 63.100 -0.774 0.000 0.760 412 P CB -0.307 30.614 31.700 -1.297 0.000 0.884 413 Y N -1.666 118.596 120.300 -0.063 0.000 2.612 413 Y HA 0.249 4.798 4.550 -0.001 0.000 0.250 413 Y C 1.002 177.011 175.900 0.183 0.000 1.175 413 Y CA -0.657 57.455 58.100 0.020 0.000 1.205 413 Y CB 0.030 38.482 38.460 -0.014 0.000 1.201 413 Y HN -0.197 nan 8.280 nan 0.000 0.532 414 L N 1.206 122.581 121.223 0.254 0.000 2.461 414 L HA 0.104 4.443 4.340 -0.001 0.000 0.272 414 L C 0.236 177.257 176.870 0.252 0.000 1.197 414 L CA -0.007 54.964 54.840 0.218 0.000 0.836 414 L CB 0.528 42.689 42.059 0.169 0.000 1.105 414 L HN 0.036 nan 8.230 nan 0.000 0.477 415 K N 1.805 122.249 120.400 0.073 0.000 2.273 415 K HA 0.251 4.570 4.320 -0.001 0.000 0.287 415 K C -1.051 175.555 176.600 0.010 0.000 1.089 415 K CA -0.311 55.915 56.287 -0.101 0.000 0.909 415 K CB 0.331 32.657 32.500 -0.290 0.000 1.123 415 K HN 0.547 nan 8.250 nan 0.000 0.473 416 C N 6.149 125.499 119.300 0.084 0.000 2.566 416 C HA 0.284 4.743 4.460 -0.001 0.000 0.300 416 C C -2.001 173.007 174.990 0.031 0.000 1.147 416 C CA -1.955 57.105 59.018 0.071 0.000 1.644 416 C CB -0.893 26.918 27.740 0.117 0.000 1.691 416 C HN 0.661 nan 8.230 nan 0.000 0.440 417 P HA 0.165 nan 4.420 nan 0.000 0.272 417 P C -0.184 177.053 177.300 -0.105 0.000 1.223 417 P CA 0.137 63.203 63.100 -0.057 0.000 0.784 417 P CB 1.025 32.680 31.700 -0.076 0.000 0.923 418 L N 2.268 123.377 121.223 -0.190 0.000 2.472 418 L HA 0.100 4.440 4.340 -0.001 0.000 0.260 418 L C 1.271 177.933 176.870 -0.347 0.000 1.209 418 L CA -0.140 54.477 54.840 -0.373 0.000 0.817 418 L CB -0.658 41.062 42.059 -0.566 0.000 1.106 418 L HN 0.667 nan 8.230 nan 0.000 0.479 419 H N -1.273 117.386 119.070 -0.686 0.000 2.776 419 H HA -0.159 4.396 4.556 -0.001 0.000 0.300 419 H C -0.601 174.616 175.328 -0.184 0.000 1.161 419 H CA 0.246 55.736 56.048 -0.930 0.000 1.147 419 H CB -1.577 27.934 29.762 -0.417 0.000 1.366 419 H HN 0.562 nan 8.280 nan 0.000 0.397 420 T N 0.777 115.328 114.554 -0.005 0.000 2.881 420 T HA 0.486 4.836 4.350 -0.001 0.000 0.290 420 T C 0.157 174.890 174.700 0.055 0.000 1.000 420 T CA -0.738 61.418 62.100 0.093 0.000 0.978 420 T CB 2.675 71.593 68.868 0.083 0.000 0.997 420 T HN 0.039 nan 8.240 nan 0.000 0.443 421 V N 4.334 124.247 119.914 -0.003 0.000 2.427 421 V HA 0.448 4.567 4.120 -0.001 0.000 0.286 421 V C -0.294 175.829 176.094 0.048 0.000 1.034 421 V CA -0.879 61.421 62.300 -0.000 0.000 0.893 421 V CB 1.466 33.173 31.823 -0.194 0.000 0.982 421 V HN 0.696 nan 8.190 nan 0.000 0.452 422 L N 5.105 126.390 121.223 0.104 0.000 2.276 422 L HA 0.495 4.834 4.340 -0.001 0.000 0.286 422 L C 0.119 177.053 176.870 0.107 0.000 1.024 422 L CA -0.308 54.587 54.840 0.091 0.000 0.826 422 L CB 1.399 43.502 42.059 0.075 0.000 1.211 422 L HN 0.638 nan 8.230 nan 0.000 0.422 423 K N 5.344 125.801 120.400 0.095 0.000 2.253 423 K HA 0.475 4.795 4.320 -0.001 0.000 0.277 423 K C -1.020 175.510 176.600 -0.118 0.000 1.053 423 K CA -0.529 55.745 56.287 -0.022 0.000 0.892 423 K CB 0.835 33.397 32.500 0.103 0.000 1.102 423 K HN 0.551 nan 8.250 nan 0.000 0.469 424 L N 3.926 125.008 121.223 -0.234 0.000 2.272 424 L HA 0.310 4.649 4.340 -0.001 0.000 0.289 424 L C -0.283 176.442 176.870 -0.242 0.000 1.032 424 L CA -0.550 54.158 54.840 -0.219 0.000 0.810 424 L CB 1.853 43.727 42.059 -0.309 0.000 1.205 424 L HN 0.603 nan 8.230 nan 0.000 0.422 425 T N 4.044 118.508 114.554 -0.151 0.000 2.864 425 T HA 0.341 4.691 4.350 -0.001 0.000 0.310 425 T C -2.514 172.140 174.700 -0.077 0.000 1.040 425 T CA -1.380 60.646 62.100 -0.123 0.000 0.977 425 T CB 1.491 70.304 68.868 -0.091 0.000 0.976 425 T HN 0.229 nan 8.240 nan 0.000 0.459 426 P HA 0.303 nan 4.420 nan 0.000 0.271 426 P C -0.638 176.656 177.300 -0.009 0.000 1.216 426 P CA -0.382 62.711 63.100 -0.012 0.000 0.776 426 P CB 0.630 32.340 31.700 0.017 0.000 0.881 427 V N -0.918 118.996 119.914 -0.000 0.000 3.078 427 V HA 0.841 4.961 4.120 -0.001 0.000 0.311 427 V C -0.225 175.848 176.094 -0.036 0.000 1.138 427 V CA -1.885 60.393 62.300 -0.036 0.000 1.007 427 V CB 1.302 33.095 31.823 -0.050 0.000 1.045 427 V HN 0.596 nan 8.190 nan 0.000 0.432 428 A N 2.157 124.884 122.820 -0.156 0.000 2.584 428 A HA 0.372 4.692 4.320 -0.001 0.000 0.239 428 A C 0.163 177.512 177.584 -0.392 0.000 1.043 428 A CA 0.558 52.394 52.037 -0.334 0.000 0.756 428 A CB -1.374 17.222 19.000 -0.674 0.000 0.963 428 A HN 1.927 nan 8.150 nan 0.000 0.511 429 Y N -0.135 120.277 120.300 0.188 0.000 2.852 429 Y HA -0.066 4.483 4.550 -0.001 0.000 0.158 429 Y C 1.124 177.034 175.900 0.017 0.000 1.687 429 Y CA 0.561 58.691 58.100 0.049 0.000 1.064 429 Y CB -1.623 36.854 38.460 0.028 0.000 1.658 429 Y HN 2.119 nan 8.280 nan 0.000 0.321 430 G N -0.438 108.416 108.800 0.089 0.000 2.325 430 G HA2 0.305 4.264 3.960 -0.001 0.000 0.285 430 G HA3 0.305 4.264 3.960 -0.001 0.000 0.285 430 G C -1.491 173.424 174.900 0.025 0.000 1.303 430 G CA -0.505 44.622 45.100 0.045 0.000 0.970 430 G HN 1.566 nan 8.290 nan 0.000 0.490 431 C N 0.714 120.024 119.300 0.016 0.000 3.122 431 C HA 0.596 5.055 4.460 -0.001 0.000 0.415 431 C C -0.120 174.869 174.990 -0.001 0.000 1.033 431 C CA -0.371 58.651 59.018 0.007 0.000 1.262 431 C CB -0.233 27.525 27.740 0.030 0.000 1.641 431 C HN 1.163 nan 8.230 nan 0.000 0.540 432 K N 3.987 124.378 120.400 -0.015 0.000 2.107 432 K HA 0.791 5.110 4.320 -0.001 0.000 0.251 432 K C -0.522 176.066 176.600 -0.019 0.000 1.012 432 K CA -0.666 55.614 56.287 -0.012 0.000 0.920 432 K CB 1.505 33.996 32.500 -0.015 0.000 1.033 432 K HN 0.681 nan 8.250 nan 0.000 0.478 433 V N 0.453 120.364 119.914 -0.006 0.000 2.851 433 V HA 0.293 4.412 4.120 -0.001 0.000 0.307 433 V C -1.874 174.228 176.094 0.014 0.000 1.129 433 V CA -0.508 61.790 62.300 -0.003 0.000 0.932 433 V CB 2.047 33.877 31.823 0.012 0.000 1.024 433 V HN 0.941 nan 8.190 nan 0.000 0.426 434 E N 3.403 123.618 120.200 0.026 0.000 2.210 434 E HA 0.531 4.881 4.350 -0.001 0.000 0.266 434 E C -1.163 175.473 176.600 0.059 0.000 0.883 434 E CA -0.553 55.876 56.400 0.049 0.000 0.761 434 E CB 2.185 31.930 29.700 0.074 0.000 1.156 434 E HN 0.585 nan 8.360 nan 0.000 0.412 435 S N 2.703 118.434 115.700 0.051 0.000 2.429 435 S HA 0.475 4.944 4.470 -0.001 0.000 0.302 435 S C -0.655 173.976 174.600 0.053 0.000 1.115 435 S CA -0.520 57.708 58.200 0.047 0.000 1.095 435 S CB 0.111 63.330 63.200 0.033 0.000 0.987 435 S HN 0.366 nan 8.310 nan 0.000 0.474 436 I N 5.635 126.222 120.570 0.028 0.000 2.448 436 I HA 0.282 4.451 4.170 -0.001 0.000 0.281 436 I C -0.849 175.270 176.117 0.002 0.000 1.027 436 I CA -0.775 60.520 61.300 -0.009 0.000 1.111 436 I CB 1.101 39.020 38.000 -0.136 0.000 1.236 436 I HN 0.583 nan 8.210 nan 0.000 0.452 437 Y N 6.694 126.962 120.300 -0.054 0.000 2.377 437 Y HA 0.332 4.882 4.550 -0.001 0.000 0.330 437 Y C 0.372 176.258 175.900 -0.023 0.000 1.108 437 Y CA -0.490 57.594 58.100 -0.027 0.000 1.308 437 Y CB 0.932 39.389 38.460 -0.004 0.000 1.216 437 Y HN 0.490 nan 8.280 nan 0.000 0.518 438 L N 5.617 126.545 121.223 -0.490 0.000 2.685 438 L HA 0.074 4.413 4.340 -0.001 0.000 0.233 438 L C 0.073 176.568 176.870 -0.626 0.000 1.173 438 L CA 0.058 54.638 54.840 -0.433 0.000 0.961 438 L CB -0.566 41.420 42.059 -0.120 0.000 1.217 438 L HN 0.756 nan 8.230 nan 0.000 0.478 439 N N 0.407 118.280 118.700 -1.378 0.000 2.738 439 N HA -0.145 4.595 4.740 -0.001 0.000 0.249 439 N C -0.829 174.519 175.510 -0.270 0.000 1.047 439 N CA 0.417 53.036 53.050 -0.718 0.000 0.707 439 N CB -1.302 37.033 38.487 -0.254 0.000 0.937 439 N HN 0.086 nan 8.380 nan 0.000 0.545 440 V N 0.207 120.023 119.914 -0.164 0.000 2.567 440 V HA 0.194 4.313 4.120 -0.001 0.000 0.298 440 V C 0.431 176.751 176.094 0.376 0.000 1.047 440 V CA -0.789 61.561 62.300 0.085 0.000 0.880 440 V CB 2.246 34.035 31.823 -0.057 0.000 1.009 440 V HN 0.136 nan 8.190 nan 0.000 0.429 441 E N 2.280 122.677 120.200 0.329 0.000 2.408 441 E HA 0.633 4.982 4.350 -0.001 0.000 0.259 441 E C 0.121 176.913 176.600 0.320 0.000 1.110 441 E CA 0.533 57.124 56.400 0.319 0.000 0.929 441 E CB 1.156 30.983 29.700 0.212 0.000 0.971 441 E HN 0.973 nan 8.360 nan 0.000 0.438 442 A N 1.061 123.965 122.820 0.141 0.000 2.599 442 A HA 0.518 4.837 4.320 -0.001 0.000 0.290 442 A C -0.738 176.831 177.584 -0.025 0.000 1.101 442 A CA -0.617 51.404 52.037 -0.025 0.000 0.674 442 A CB 0.551 19.211 19.000 -0.566 0.000 1.277 442 A HN 0.497 nan 8.150 nan 0.000 0.419 443 V N -0.578 119.320 119.914 -0.027 0.000 3.264 443 V HA 0.597 4.716 4.120 -0.001 0.000 0.304 443 V C 0.178 176.240 176.094 -0.053 0.000 1.086 443 V CA -0.315 61.954 62.300 -0.051 0.000 1.090 443 V CB 0.947 32.743 31.823 -0.046 0.000 1.112 443 V HN 1.014 nan 8.190 nan 0.000 0.472 444 N N 0.725 119.405 118.700 -0.033 0.000 2.419 444 N HA 0.412 5.152 4.740 -0.001 0.000 0.277 444 N C 0.389 175.935 175.510 0.060 0.000 1.006 444 N CA 0.169 53.221 53.050 0.003 0.000 0.923 444 N CB 1.637 40.128 38.487 0.005 0.000 1.140 444 N HN 1.017 nan 8.380 nan 0.000 0.488 445 T N -0.377 114.232 114.554 0.092 0.000 3.044 445 T HA 0.120 4.469 4.350 -0.001 0.000 0.260 445 T C 0.259 175.072 174.700 0.189 0.000 1.019 445 T CA 0.016 62.203 62.100 0.145 0.000 0.921 445 T CB -0.647 68.300 68.868 0.131 0.000 1.053 445 T HN 0.542 nan 8.240 nan 0.000 0.533 446 H N 2.340 121.454 119.070 0.074 0.000 2.899 446 H HA 0.472 5.027 4.556 -0.001 0.000 0.303 446 H C 0.202 175.565 175.328 0.058 0.000 1.042 446 H CA -0.105 55.987 56.048 0.073 0.000 1.479 446 H CB 0.445 30.234 29.762 0.046 0.000 1.493 446 H HN 0.210 nan 8.280 nan 0.000 0.534 447 R N 5.055 125.387 120.500 -0.280 0.000 2.320 447 R HA 0.173 4.513 4.340 -0.001 0.000 0.319 447 R C -0.573 175.570 176.300 -0.261 0.000 0.969 447 R CA -0.673 55.282 56.100 -0.242 0.000 0.857 447 R CB 0.429 30.501 30.300 -0.381 0.000 1.160 447 R HN 0.761 nan 8.270 nan 0.000 0.491 448 E N 2.876 122.997 120.200 -0.131 0.000 2.392 448 E HA -0.000 4.349 4.350 -0.001 0.000 0.259 448 E C -0.575 175.981 176.600 -0.073 0.000 1.108 448 E CA -0.396 55.972 56.400 -0.053 0.000 0.916 448 E CB 0.993 30.689 29.700 -0.006 0.000 0.989 448 E HN 0.348 nan 8.360 nan 0.000 0.432 449 K N 2.405 122.727 120.400 -0.131 0.000 2.447 449 K HA 0.075 4.395 4.320 -0.001 0.000 0.281 449 K C -2.230 174.273 176.600 -0.160 0.000 1.031 449 K CA -1.321 54.864 56.287 -0.169 0.000 1.019 449 K CB 0.154 32.402 32.500 -0.420 0.000 0.918 449 K HN 0.158 nan 8.250 nan 0.000 0.476 450 P HA -0.021 nan 4.420 nan 0.000 0.272 450 P C -0.205 177.025 177.300 -0.116 0.000 1.223 450 P CA -0.074 62.950 63.100 -0.127 0.000 0.784 450 P CB 0.590 32.204 31.700 -0.142 0.000 0.923 451 E N 0.291 120.437 120.200 -0.090 0.000 2.274 451 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 451 E C 0.353 176.908 176.600 -0.075 0.000 0.996 451 E CA 0.634 56.985 56.400 -0.081 0.000 0.840 451 E CB -0.227 29.436 29.700 -0.062 0.000 0.772 451 E HN 0.256 nan 8.360 nan 0.000 0.491 452 N N 0.911 119.568 118.700 -0.073 0.000 2.446 452 N HA 0.090 4.830 4.740 -0.001 0.000 0.265 452 N C -0.197 175.262 175.510 -0.085 0.000 0.975 452 N CA -0.570 52.441 53.050 -0.065 0.000 0.928 452 N CB 2.059 40.519 38.487 -0.045 0.000 1.160 452 N HN 0.018 nan 8.380 nan 0.000 0.495 453 V N -0.429 119.432 119.914 -0.088 0.000 3.276 453 V HA 0.369 4.488 4.120 -0.001 0.000 0.319 453 V C 0.585 176.628 176.094 -0.085 0.000 1.427 453 V CA -0.647 61.587 62.300 -0.111 0.000 1.102 453 V CB -0.285 31.465 31.823 -0.122 0.000 1.020 453 V HN 0.487 nan 8.190 nan 0.000 0.456 454 D N 1.255 121.621 120.400 -0.056 0.000 2.382 454 D HA 0.125 4.764 4.640 -0.001 0.000 0.240 454 D C 1.395 177.681 176.300 -0.024 0.000 1.146 454 D CA -0.033 53.945 54.000 -0.036 0.000 0.897 454 D CB 1.486 42.271 40.800 -0.024 0.000 1.197 454 D HN 0.193 nan 8.370 nan 0.000 0.432 455 I N 1.485 122.048 120.570 -0.011 0.000 2.361 455 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 455 I C 2.103 178.233 176.117 0.021 0.000 1.133 455 I CA 1.114 62.420 61.300 0.010 0.000 1.413 455 I CB -1.995 36.017 38.000 0.019 0.000 1.073 455 I HN 0.393 nan 8.210 nan 0.000 0.424 456 T N -0.058 114.503 114.554 0.012 0.000 3.107 456 T HA 0.059 4.409 4.350 -0.001 0.000 0.249 456 T C 1.063 175.771 174.700 0.012 0.000 1.096 456 T CA -0.574 61.535 62.100 0.014 0.000 1.012 456 T CB -0.295 68.579 68.868 0.009 0.000 0.977 456 T HN 0.481 nan 8.240 nan 0.000 0.527 457 R N 1.319 121.824 120.500 0.009 0.000 2.784 457 R HA 0.203 4.543 4.340 -0.001 0.000 0.266 457 R C -0.600 175.714 176.300 0.022 0.000 1.044 457 R CA -0.281 55.823 56.100 0.006 0.000 1.151 457 R CB 0.410 30.707 30.300 -0.006 0.000 1.037 457 R HN 0.378 nan 8.270 nan 0.000 0.478 458 E N 2.075 122.287 120.200 0.020 0.000 2.283 458 E HA 0.139 4.488 4.350 -0.001 0.000 0.267 458 E C -1.828 174.799 176.600 0.045 0.000 1.045 458 E CA -2.237 54.181 56.400 0.028 0.000 0.884 458 E CB 1.004 30.715 29.700 0.018 0.000 1.106 458 E HN 0.468 nan 8.360 nan 0.000 0.408 459 P HA -0.313 nan 4.420 nan 0.000 0.216 459 P C 1.268 178.609 177.300 0.067 0.000 1.167 459 P CA 1.721 64.860 63.100 0.066 0.000 0.914 459 P CB 0.007 31.729 31.700 0.036 0.000 0.793 460 E N 0.704 120.929 120.200 0.042 0.000 2.097 460 E HA -0.238 4.112 4.350 -0.001 0.000 0.196 460 E C 1.837 178.456 176.600 0.032 0.000 1.000 460 E CA 1.442 57.864 56.400 0.036 0.000 0.804 460 E CB -1.216 28.497 29.700 0.022 0.000 0.740 460 E HN 0.410 nan 8.360 nan 0.000 0.454 461 E N 0.657 120.872 120.200 0.025 0.000 2.204 461 E HA -0.040 4.309 4.350 -0.001 0.000 0.194 461 E C 1.883 178.486 176.600 0.005 0.000 0.989 461 E CA 0.965 57.369 56.400 0.007 0.000 0.824 461 E CB -0.014 29.686 29.700 -0.000 0.000 0.756 461 E HN 0.427 nan 8.360 nan 0.000 0.477 462 A N 0.134 122.983 122.820 0.048 0.000 2.095 462 A HA 0.084 4.403 4.320 -0.001 0.000 0.212 462 A C 1.743 179.414 177.584 0.144 0.000 1.162 462 A CA 0.295 52.375 52.037 0.071 0.000 0.753 462 A CB 0.175 19.296 19.000 0.201 0.000 0.840 462 A HN 0.107 nan 8.150 nan 0.000 0.468 463 L N 0.056 121.359 121.223 0.134 0.000 2.693 463 L HA 0.105 4.444 4.340 -0.001 0.000 0.235 463 L C 1.144 178.049 176.870 0.057 0.000 1.127 463 L CA 0.411 55.330 54.840 0.131 0.000 0.914 463 L CB 0.165 42.309 42.059 0.140 0.000 1.193 463 L HN 0.367 nan 8.230 nan 0.000 0.502 464 D N -0.646 119.769 120.400 0.025 0.000 2.392 464 D HA -0.149 4.491 4.640 -0.001 0.000 0.228 464 D C 1.345 177.640 176.300 -0.008 0.000 1.003 464 D CA 1.275 55.280 54.000 0.008 0.000 0.917 464 D CB -0.216 40.582 40.800 -0.002 0.000 0.890 464 D HN 0.328 nan 8.370 nan 0.000 0.532 465 T N -3.008 111.529 114.554 -0.029 0.000 3.132 465 T HA 0.307 4.657 4.350 -0.001 0.000 0.274 465 T C 0.485 175.154 174.700 -0.052 0.000 1.011 465 T CA -0.557 61.516 62.100 -0.045 0.000 0.899 465 T CB -0.085 68.736 68.868 -0.079 0.000 1.089 465 T HN -0.098 nan 8.240 nan 0.000 0.543 466 V N 4.889 124.788 119.914 -0.026 0.000 2.555 466 V HA 0.342 4.461 4.120 -0.001 0.000 0.286 466 V C -1.638 174.496 176.094 0.066 0.000 1.044 466 V CA -1.594 60.708 62.300 0.004 0.000 1.026 466 V CB 0.672 32.550 31.823 0.091 0.000 0.981 466 V HN 0.420 nan 8.190 nan 0.000 0.480 467 P HA 0.366 nan 4.420 nan 0.000 0.276 467 P C -0.597 176.772 177.300 0.116 0.000 1.244 467 P CA -0.495 62.656 63.100 0.085 0.000 0.801 467 P CB 0.895 32.645 31.700 0.084 0.000 1.006 468 A N 2.433 125.278 122.820 0.041 0.000 2.520 468 A HA 0.311 4.631 4.320 -0.001 0.000 0.245 468 A C 0.606 178.171 177.584 -0.032 0.000 1.072 468 A CA 0.094 52.119 52.037 -0.021 0.000 0.761 468 A CB -0.647 18.298 19.000 -0.092 0.000 1.004 468 A HN 0.825 nan 8.150 nan 0.000 0.499 469 H N 0.631 119.626 119.070 -0.125 0.000 2.865 469 H HA 0.537 5.093 4.556 -0.001 0.000 0.372 469 H C -1.262 173.962 175.328 -0.174 0.000 1.173 469 H CA -0.746 55.203 56.048 -0.164 0.000 1.147 469 H CB 0.466 30.214 29.762 -0.023 0.000 1.805 469 H HN 0.540 nan 8.280 nan 0.000 0.553 470 Y N 0.000 120.332 120.300 0.054 0.000 2.660 470 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 470 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 470 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 470 Y HN 0.000 nan 8.280 nan 0.000 0.758