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 1sqi_1_B DATA FIRST_RESID 7 DATA SEQUENCE KGPKPERGRF LHFHSVTFWV GNAKQAASFY CNKMGFEPLA YKGLETGSRE DATA SEQUENCE VVSHVIKQGK IVFVLCSALN PWNKEMGDHL VKHGDGVKDI AFEVEDCEHI DATA SEQUENCE VQKARERGAK IVREPWVEED KFGKVKFAVL QTYGDTTHTL VEKINYTGRF DATA SEQUENCE LPGFEAPTYK DTLLPKLPSC NLEIIDHIVG NQPDQEMESA SEWYLKNLQF DATA SEQUENCE HRFWXXXXXX XXXXXXXLRS IVVANYEESI KMPINEPAXX XXXSQIQEYV DATA SEQUENCE DYNGGAGVQH IALRTEDIIT TIRHLRERGM EFLAVPSSYY RLLRENLKTS DATA SEQUENCE KIQVKENMDV LEELKILVDY DEKGYLLQIF TKPMQDRPTL FLEVIQRHNH DATA SEQUENCE QGFGAGNFNS 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.478 176.600 -0.203 0.000 0.988 7 K CA 0.000 56.028 56.287 -0.432 0.000 0.838 7 K CB 0.000 32.178 32.500 -0.537 0.000 1.064 8 G N 1.742 110.522 108.800 -0.034 0.000 2.796 8 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.226 8 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.226 8 G C -2.562 172.402 174.900 0.106 0.000 1.381 8 G CA -0.317 44.815 45.100 0.052 0.000 0.867 8 G HN 0.122 nan 8.290 nan 0.000 0.552 9 P HA 0.349 nan 4.420 nan 0.000 0.271 9 P C -0.282 177.006 177.300 -0.020 0.000 1.218 9 P CA -0.206 62.917 63.100 0.037 0.000 0.780 9 P CB 0.847 32.550 31.700 0.005 0.000 0.901 10 K N 4.020 124.275 120.400 -0.241 0.000 2.349 10 K HA 0.227 4.547 4.320 -0.001 0.000 0.289 10 K C -2.064 174.290 176.600 -0.411 0.000 1.064 10 K CA -1.470 54.339 56.287 -0.797 0.000 0.947 10 K CB -0.759 31.195 32.500 -0.911 0.000 1.007 10 K HN 0.263 nan 8.250 nan 0.000 0.478 11 P HA -0.150 nan 4.420 nan 0.000 0.259 11 P C -0.075 177.126 177.300 -0.166 0.000 1.155 11 P CA 0.376 63.393 63.100 -0.139 0.000 0.759 11 P CB 0.707 32.378 31.700 -0.050 0.000 0.753 12 E N 3.210 123.341 120.200 -0.116 0.000 2.047 12 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 12 E C 0.281 176.797 176.600 -0.140 0.000 0.987 12 E CA 0.904 57.233 56.400 -0.119 0.000 0.799 12 E CB 0.277 29.924 29.700 -0.087 0.000 0.752 12 E HN 0.300 nan 8.360 nan 0.000 0.449 13 R N -0.747 119.672 120.500 -0.135 0.000 2.832 13 R HA 0.503 4.842 4.340 -0.001 0.000 0.271 13 R C 0.058 176.260 176.300 -0.163 0.000 0.996 13 R CA 0.112 56.099 56.100 -0.188 0.000 0.977 13 R CB 1.065 31.205 30.300 -0.266 0.000 1.168 13 R HN 0.300 nan 8.270 nan 0.000 0.482 14 G N 1.060 109.742 108.800 -0.198 0.000 2.819 14 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.682 14 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.682 14 G C -0.878 173.860 174.900 -0.270 0.000 1.481 14 G CA -0.266 44.692 45.100 -0.236 0.000 0.904 14 G HN 0.683 nan 8.290 nan 0.000 0.563 15 R N -0.295 119.976 120.500 -0.381 0.000 2.560 15 R HA 0.436 4.776 4.340 -0.001 0.000 0.267 15 R C -1.300 174.753 176.300 -0.411 0.000 1.150 15 R CA -0.896 55.024 56.100 -0.300 0.000 0.997 15 R CB 0.653 30.857 30.300 -0.160 0.000 1.250 15 R HN 0.509 nan 8.270 nan 0.000 0.433 16 F N 5.825 125.715 119.950 -0.100 0.000 2.375 16 F HA 0.253 4.779 4.527 -0.001 0.000 0.362 16 F C 1.380 177.049 175.800 -0.218 0.000 1.129 16 F CA -0.535 57.364 58.000 -0.169 0.000 1.154 16 F CB 0.796 39.629 39.000 -0.279 0.000 1.205 16 F HN 0.387 nan 8.300 nan 0.000 0.513 17 L N 2.378 123.520 121.223 -0.136 0.000 1.993 17 L HA -0.048 4.291 4.340 -0.001 0.000 0.206 17 L C 0.249 176.946 176.870 -0.289 0.000 1.074 17 L CA 1.108 55.761 54.840 -0.311 0.000 0.746 17 L CB -0.417 41.293 42.059 -0.581 0.000 0.896 17 L HN 0.685 nan 8.230 nan 0.000 0.435 18 H N -4.773 114.343 119.070 0.077 0.000 2.948 18 H HA 0.362 4.917 4.556 -0.001 0.000 0.315 18 H C -1.190 174.248 175.328 0.184 0.000 1.360 18 H CA -1.541 54.549 56.048 0.071 0.000 1.125 18 H CB -0.047 29.801 29.762 0.144 0.000 1.844 18 H HN -0.232 nan 8.280 nan 0.000 0.529 19 F N 1.894 122.136 119.950 0.488 0.000 2.571 19 F HA 0.031 4.557 4.527 -0.001 0.000 0.384 19 F C 1.991 178.056 175.800 0.442 0.000 1.058 19 F CA 0.490 58.773 58.000 0.472 0.000 1.200 19 F CB 0.433 39.635 39.000 0.337 0.000 1.077 19 F HN 0.686 nan 8.300 nan 0.000 0.558 20 H N 1.872 121.254 119.070 0.519 0.000 2.399 20 H HA 0.103 4.658 4.556 -0.001 0.000 0.300 20 H C 0.253 175.802 175.328 0.368 0.000 1.048 20 H CA 1.218 57.509 56.048 0.406 0.000 1.370 20 H CB 0.669 30.627 29.762 0.326 0.000 1.428 20 H HN 0.592 nan 8.280 nan 0.000 0.534 21 S N -0.636 115.302 115.700 0.396 0.000 2.611 21 S HA 0.407 4.876 4.470 -0.001 0.000 0.270 21 S C -1.630 173.116 174.600 0.242 0.000 1.131 21 S CA -0.858 57.525 58.200 0.304 0.000 0.826 21 S CB 1.998 65.419 63.200 0.368 0.000 1.095 21 S HN -0.020 nan 8.310 nan 0.000 0.461 22 V N 1.662 121.674 119.914 0.165 0.000 2.483 22 V HA 0.604 4.723 4.120 -0.001 0.000 0.297 22 V C -0.380 175.649 176.094 -0.109 0.000 1.027 22 V CA -0.360 61.882 62.300 -0.097 0.000 0.855 22 V CB 1.709 33.318 31.823 -0.357 0.000 0.995 22 V HN 1.017 nan 8.190 nan 0.000 0.424 23 T N 5.977 120.430 114.554 -0.169 0.000 2.744 23 T HA 0.600 4.950 4.350 -0.001 0.000 0.291 23 T C -0.565 174.007 174.700 -0.212 0.000 0.957 23 T CA 0.007 62.085 62.100 -0.037 0.000 1.002 23 T CB 0.240 69.132 68.868 0.039 0.000 0.919 23 T HN 0.275 nan 8.240 nan 0.000 0.468 24 F N 2.132 122.051 119.950 -0.052 0.000 2.420 24 F HA 0.447 4.973 4.527 -0.002 0.000 0.342 24 F C -0.343 175.601 175.800 0.240 0.000 1.113 24 F CA -1.347 56.649 58.000 -0.008 0.000 1.059 24 F CB 0.961 39.929 39.000 -0.054 0.000 1.128 24 F HN 0.493 nan 8.300 nan 0.000 0.475 25 W N 5.006 126.349 121.300 0.072 0.000 2.308 25 W HA 0.597 5.256 4.660 -0.002 0.000 0.311 25 W C -0.559 176.034 176.519 0.123 0.000 1.088 25 W CA -1.337 56.031 57.345 0.038 0.000 1.309 25 W CB 0.874 30.248 29.460 -0.142 0.000 1.229 25 W HN 0.307 nan 8.180 nan 0.000 0.427 26 V N 0.682 120.762 119.914 0.276 0.000 3.126 26 V HA 0.883 5.002 4.120 -0.001 0.000 0.314 26 V C 0.809 176.962 176.094 0.098 0.000 1.138 26 V CA -0.487 61.927 62.300 0.189 0.000 1.034 26 V CB 1.361 33.281 31.823 0.161 0.000 1.075 26 V HN 0.539 nan 8.190 nan 0.000 0.442 27 G N 0.502 109.341 108.800 0.065 0.000 2.402 27 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.216 27 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.216 27 G C 0.535 175.435 174.900 -0.000 0.000 1.162 27 G CA 0.922 46.033 45.100 0.018 0.000 0.777 27 G HN 0.929 nan 8.290 nan 0.000 0.539 28 N N -0.703 118.000 118.700 0.004 0.000 2.640 28 N HA 0.474 5.213 4.740 -0.001 0.000 0.262 28 N C 1.096 176.606 175.510 0.001 0.000 1.174 28 N CA 0.095 53.142 53.050 -0.007 0.000 0.791 28 N CB 1.070 39.538 38.487 -0.031 0.000 1.279 28 N HN 0.043 nan 8.380 nan 0.000 0.535 29 A N 2.994 125.843 122.820 0.049 0.000 1.883 29 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 29 A C 2.061 179.578 177.584 -0.112 0.000 1.186 29 A CA 1.357 53.450 52.037 0.093 0.000 0.624 29 A CB -0.362 18.809 19.000 0.284 0.000 0.822 29 A HN 0.709 nan 8.150 nan 0.000 0.444 30 K N -0.541 119.722 120.400 -0.229 0.000 2.034 30 K HA -0.270 4.049 4.320 -0.001 0.000 0.214 30 K C 2.257 178.658 176.600 -0.332 0.000 1.051 30 K CA 2.104 58.066 56.287 -0.542 0.000 0.931 30 K CB -0.264 32.082 32.500 -0.257 0.000 0.715 30 K HN 0.654 nan 8.250 nan 0.000 0.446 31 Q N -0.614 119.087 119.800 -0.164 0.000 2.172 31 Q HA -0.087 4.252 4.340 -0.001 0.000 0.200 31 Q C 2.118 178.084 176.000 -0.057 0.000 0.964 31 Q CA 1.085 56.828 55.803 -0.100 0.000 0.855 31 Q CB -0.039 28.655 28.738 -0.074 0.000 0.918 31 Q HN 0.442 nan 8.270 nan 0.000 0.444 32 A N 1.310 124.101 122.820 -0.048 0.000 1.902 32 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 32 A C 2.316 179.970 177.584 0.117 0.000 1.181 32 A CA 1.619 53.670 52.037 0.024 0.000 0.623 32 A CB -0.724 18.309 19.000 0.056 0.000 0.818 32 A HN 0.389 nan 8.150 nan 0.000 0.443 33 A N -0.797 122.021 122.820 -0.004 0.000 1.902 33 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 33 A C 2.484 180.058 177.584 -0.017 0.000 1.181 33 A CA 2.204 54.227 52.037 -0.023 0.000 0.623 33 A CB -1.044 17.829 19.000 -0.212 0.000 0.818 33 A HN 0.585 nan 8.150 nan 0.000 0.443 34 S N -1.511 114.142 115.700 -0.079 0.000 2.370 34 S HA -0.201 4.268 4.470 -0.001 0.000 0.226 34 S C 1.768 176.372 174.600 0.006 0.000 1.033 34 S CA 1.801 59.974 58.200 -0.044 0.000 1.011 34 S CB -0.536 62.627 63.200 -0.062 0.000 0.852 34 S HN 0.576 nan 8.310 nan 0.000 0.457 35 F N 0.754 120.627 119.950 -0.128 0.000 2.102 35 F HA -0.047 4.478 4.527 -0.002 0.000 0.298 35 F C 1.851 177.536 175.800 -0.192 0.000 1.105 35 F CA 1.677 59.560 58.000 -0.196 0.000 1.239 35 F CB -0.605 38.205 39.000 -0.318 0.000 0.991 35 F HN 0.298 nan 8.300 nan 0.000 0.474 36 Y N -1.079 119.216 120.300 -0.008 0.000 2.314 36 Y HA -0.186 4.364 4.550 -0.000 0.000 0.293 36 Y C 2.669 178.575 175.900 0.011 0.000 1.129 36 Y CA 1.168 59.224 58.100 -0.074 0.000 1.201 36 Y CB -0.821 37.522 38.460 -0.196 0.000 0.999 36 Y HN 0.144 nan 8.280 nan 0.000 0.541 37 C N -0.092 119.293 119.300 0.142 0.000 2.462 37 C HA -0.160 4.300 4.460 -0.001 0.000 0.278 37 C C 2.550 177.552 174.990 0.020 0.000 1.253 37 C CA 1.017 60.112 59.018 0.129 0.000 1.713 37 C CB -0.984 26.814 27.740 0.096 0.000 2.049 37 C HN 0.577 nan 8.230 nan 0.000 0.477 38 N N 0.815 119.474 118.700 -0.067 0.000 2.106 38 N HA -0.092 4.647 4.740 -0.001 0.000 0.188 38 N C 1.661 177.069 175.510 -0.170 0.000 1.029 38 N CA 1.100 54.084 53.050 -0.109 0.000 0.848 38 N CB -0.200 38.215 38.487 -0.119 0.000 1.007 38 N HN 0.524 nan 8.380 nan 0.000 0.423 39 K N -0.046 120.152 120.400 -0.337 0.000 2.323 39 K HA 0.191 4.510 4.320 -0.001 0.000 0.197 39 K C 1.273 177.745 176.600 -0.213 0.000 1.043 39 K CA 0.388 56.437 56.287 -0.397 0.000 0.997 39 K CB 0.310 32.273 32.500 -0.896 0.000 0.807 39 K HN 0.168 nan 8.250 nan 0.000 0.497 40 M N -1.179 118.371 119.600 -0.083 0.000 2.292 40 M HA 0.203 4.682 4.480 -0.001 0.000 0.286 40 M C 0.584 176.928 176.300 0.075 0.000 1.002 40 M CA 0.405 55.766 55.300 0.103 0.000 1.029 40 M CB 0.860 33.672 32.600 0.354 0.000 1.537 40 M HN 0.310 nan 8.290 nan 0.000 0.543 41 G N 0.755 109.577 108.800 0.035 0.000 2.159 41 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.227 41 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.227 41 G C -0.007 174.815 174.900 -0.130 0.000 0.986 41 G CA -0.455 44.604 45.100 -0.068 0.000 0.651 41 G HN 0.329 nan 8.290 nan 0.000 0.523 42 F N 1.312 121.224 119.950 -0.064 0.000 2.444 42 F HA 0.583 5.109 4.527 -0.002 0.000 0.331 42 F C 0.935 176.715 175.800 -0.034 0.000 1.167 42 F CA 0.116 58.071 58.000 -0.074 0.000 1.262 42 F CB 0.663 39.609 39.000 -0.089 0.000 1.196 42 F HN -0.043 nan 8.300 nan 0.000 0.583 43 E N 1.342 121.639 120.200 0.162 0.000 2.288 43 E HA 0.332 4.681 4.350 -0.001 0.000 0.268 43 E C -2.657 174.027 176.600 0.139 0.000 0.885 43 E CA -2.480 53.987 56.400 0.111 0.000 0.767 43 E CB 1.459 31.188 29.700 0.047 0.000 1.220 43 E HN 0.104 nan 8.360 nan 0.000 0.427 44 P HA 0.007 nan 4.420 nan 0.000 0.264 44 P C 0.221 177.585 177.300 0.107 0.000 1.193 44 P CA 0.060 63.289 63.100 0.215 0.000 0.763 44 P CB 0.558 32.443 31.700 0.309 0.000 0.810 45 L N 3.613 124.888 121.223 0.088 0.000 2.526 45 L HA 0.616 4.955 4.340 -0.001 0.000 0.210 45 L C 0.384 177.280 176.870 0.043 0.000 1.048 45 L CA 0.959 55.812 54.840 0.022 0.000 0.852 45 L CB -0.113 41.906 42.059 -0.066 0.000 1.128 45 L HN 0.436 nan 8.230 nan 0.000 0.482 46 A N -2.059 120.819 122.820 0.096 0.000 2.564 46 A HA 0.593 4.912 4.320 -0.001 0.000 0.291 46 A C -2.099 175.713 177.584 0.381 0.000 1.102 46 A CA -0.198 51.962 52.037 0.205 0.000 0.660 46 A CB 0.553 19.700 19.000 0.245 0.000 1.283 46 A HN 0.153 nan 8.150 nan 0.000 0.430 47 Y N 0.047 120.512 120.300 0.274 0.000 2.558 47 Y HA 0.680 5.229 4.550 -0.002 0.000 0.333 47 Y C -1.132 174.857 175.900 0.149 0.000 1.125 47 Y CA -0.481 57.749 58.100 0.216 0.000 1.039 47 Y CB 1.673 40.235 38.460 0.169 0.000 1.331 47 Y HN 0.881 nan 8.280 nan 0.000 0.456 48 K N 3.776 123.701 120.400 -0.791 0.000 2.553 48 K HA 0.738 5.057 4.320 -0.001 0.000 0.250 48 K C -1.127 174.890 176.600 -0.972 0.000 0.953 48 K CA -0.165 55.682 56.287 -0.734 0.000 0.800 48 K CB 1.803 33.894 32.500 -0.681 0.000 1.243 48 K HN 1.119 nan 8.250 nan 0.000 0.435 49 G N 1.801 110.214 108.800 -0.646 0.000 2.335 49 G HA2 0.091 4.050 3.960 -0.001 0.000 0.291 49 G HA3 0.091 4.050 3.960 -0.001 0.000 0.291 49 G C 0.136 174.976 174.900 -0.101 0.000 1.261 49 G CA -0.788 44.078 45.100 -0.391 0.000 0.871 49 G HN 0.496 nan 8.290 nan 0.000 0.491 50 L N 0.856 122.087 121.223 0.014 0.000 2.081 50 L HA -0.098 4.242 4.340 -0.001 0.000 0.212 50 L C 2.871 179.776 176.870 0.059 0.000 1.080 50 L CA 2.161 57.021 54.840 0.032 0.000 0.754 50 L CB -0.271 41.818 42.059 0.049 0.000 0.893 50 L HN 0.741 nan 8.230 nan 0.000 0.433 51 E N -0.660 119.619 120.200 0.131 0.000 2.427 51 E HA -0.127 4.222 4.350 -0.001 0.000 0.196 51 E C 1.657 178.315 176.600 0.097 0.000 1.028 51 E CA 1.420 57.890 56.400 0.117 0.000 0.864 51 E CB -0.470 29.313 29.700 0.138 0.000 0.813 51 E HN 0.562 nan 8.360 nan 0.000 0.514 52 T N -3.158 111.443 114.554 0.078 0.000 3.105 52 T HA 0.441 4.790 4.350 -0.001 0.000 0.253 52 T C 1.345 176.035 174.700 -0.017 0.000 1.047 52 T CA 0.315 62.432 62.100 0.029 0.000 0.944 52 T CB 0.377 69.245 68.868 -0.001 0.000 1.016 52 T HN 0.297 nan 8.240 nan 0.000 0.544 53 G N 0.788 109.577 108.800 -0.018 0.000 2.159 53 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.227 53 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.227 53 G C 0.157 175.021 174.900 -0.060 0.000 0.986 53 G CA 0.035 45.118 45.100 -0.029 0.000 0.651 53 G HN 0.858 nan 8.290 nan 0.000 0.523 54 S N 0.533 116.177 115.700 -0.093 0.000 2.464 54 S HA 0.526 4.995 4.470 -0.001 0.000 0.313 54 S C 1.662 176.198 174.600 -0.107 0.000 1.078 54 S CA -0.405 57.718 58.200 -0.129 0.000 1.096 54 S CB 0.167 63.241 63.200 -0.210 0.000 1.032 54 S HN 0.393 nan 8.310 nan 0.000 0.498 55 R N 2.939 123.389 120.500 -0.083 0.000 2.280 55 R HA 0.155 4.494 4.340 -0.001 0.000 0.195 55 R C 0.717 176.974 176.300 -0.072 0.000 0.935 55 R CA 0.420 56.483 56.100 -0.063 0.000 1.033 55 R CB 0.143 30.416 30.300 -0.045 0.000 0.964 55 R HN 0.500 nan 8.270 nan 0.000 0.489 56 E N 0.179 120.323 120.200 -0.093 0.000 2.244 56 E HA 0.111 4.460 4.350 -0.001 0.000 0.196 56 E C -0.127 176.394 176.600 -0.132 0.000 0.939 56 E CA 0.424 56.763 56.400 -0.101 0.000 0.884 56 E CB 0.848 30.488 29.700 -0.100 0.000 0.850 56 E HN -0.119 nan 8.360 nan 0.000 0.481 57 V N 1.470 121.294 119.914 -0.149 0.000 2.656 57 V HA 0.353 4.472 4.120 -0.001 0.000 0.307 57 V C -0.533 175.454 176.094 -0.179 0.000 1.051 57 V CA -1.149 61.045 62.300 -0.175 0.000 0.893 57 V CB 1.976 33.690 31.823 -0.182 0.000 0.999 57 V HN -0.104 nan 8.190 nan 0.000 0.426 58 V N 2.001 121.818 119.914 -0.161 0.000 2.539 58 V HA 0.717 4.836 4.120 -0.001 0.000 0.292 58 V C 0.167 176.159 176.094 -0.171 0.000 1.045 58 V CA -0.320 61.855 62.300 -0.209 0.000 0.945 58 V CB 1.452 33.212 31.823 -0.104 0.000 0.993 58 V HN 0.844 nan 8.190 nan 0.000 0.464 59 S N 2.441 117.977 115.700 -0.273 0.000 2.647 59 S HA 0.508 4.977 4.470 -0.001 0.000 0.300 59 S C -0.788 173.774 174.600 -0.063 0.000 1.129 59 S CA -0.572 57.612 58.200 -0.028 0.000 1.029 59 S CB 0.660 63.983 63.200 0.205 0.000 1.007 59 S HN 0.808 nan 8.310 nan 0.000 0.484 60 H N 1.820 121.015 119.070 0.208 0.000 2.556 60 H HA 0.360 4.916 4.556 -0.001 0.000 0.310 60 H C -0.693 174.745 175.328 0.184 0.000 1.057 60 H CA -0.363 55.855 56.048 0.285 0.000 1.264 60 H CB 1.143 31.017 29.762 0.186 0.000 1.404 60 H HN 0.260 nan 8.280 nan 0.000 0.462 61 V N 6.486 126.549 119.914 0.249 0.000 2.370 61 V HA 0.266 4.385 4.120 -0.001 0.000 0.279 61 V C 0.699 176.795 176.094 0.003 0.000 1.029 61 V CA -0.498 61.781 62.300 -0.036 0.000 0.870 61 V CB 0.746 32.318 31.823 -0.417 0.000 0.984 61 V HN 0.572 nan 8.190 nan 0.000 0.451 62 I N 1.969 122.527 120.570 -0.021 0.000 2.957 62 I HA 0.849 5.018 4.170 -0.001 0.000 0.310 62 I C -0.695 175.470 176.117 0.081 0.000 1.063 62 I CA -1.006 60.326 61.300 0.053 0.000 1.033 62 I CB 2.347 40.393 38.000 0.076 0.000 1.230 62 I HN 0.542 nan 8.210 nan 0.000 0.447 63 K N 2.331 122.853 120.400 0.204 0.000 2.546 63 K HA 0.429 4.748 4.320 -0.001 0.000 0.264 63 K C -1.902 174.709 176.600 0.018 0.000 0.937 63 K CA -0.576 55.798 56.287 0.146 0.000 0.833 63 K CB 2.594 35.101 32.500 0.011 0.000 1.378 63 K HN 0.855 nan 8.250 nan 0.000 0.432 64 Q N 2.646 122.324 119.800 -0.204 0.000 2.263 64 Q HA 0.406 4.745 4.340 -0.001 0.000 0.262 64 Q C 0.120 175.959 176.000 -0.269 0.000 0.984 64 Q CA 0.212 55.773 55.803 -0.404 0.000 0.813 64 Q CB 1.648 29.814 28.738 -0.952 0.000 1.299 64 Q HN 0.886 nan 8.270 nan 0.000 0.428 65 G N 3.906 112.604 108.800 -0.171 0.000 2.629 65 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.313 65 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.313 65 G C 0.392 175.245 174.900 -0.079 0.000 1.217 65 G CA 0.628 45.661 45.100 -0.112 0.000 0.994 65 G HN 0.624 nan 8.290 nan 0.000 0.549 66 K N 0.438 120.798 120.400 -0.067 0.000 2.361 66 K HA 0.292 4.611 4.320 -0.001 0.000 0.194 66 K C 1.331 177.926 176.600 -0.008 0.000 1.032 66 K CA 0.100 56.362 56.287 -0.041 0.000 1.048 66 K CB 0.439 32.908 32.500 -0.052 0.000 0.842 66 K HN 0.594 nan 8.250 nan 0.000 0.526 67 I N 2.503 123.059 120.570 -0.024 0.000 2.517 67 I HA -0.022 4.147 4.170 -0.001 0.000 0.285 67 I C -0.141 176.040 176.117 0.106 0.000 1.106 67 I CA -0.184 61.141 61.300 0.042 0.000 1.402 67 I CB 0.526 38.501 38.000 -0.042 0.000 1.399 67 I HN -0.336 nan 8.210 nan 0.000 0.535 68 V N 8.031 128.042 119.914 0.162 0.000 2.378 68 V HA 0.398 4.518 4.120 -0.001 0.000 0.288 68 V C -0.159 176.129 176.094 0.323 0.000 1.016 68 V CA -0.443 61.934 62.300 0.128 0.000 0.840 68 V CB 1.031 32.860 31.823 0.009 0.000 0.994 68 V HN 0.444 nan 8.190 nan 0.000 0.431 69 F N 3.342 123.252 119.950 -0.067 0.000 2.443 69 F HA 0.647 5.173 4.527 -0.002 0.000 0.335 69 F C -0.032 175.715 175.800 -0.088 0.000 1.104 69 F CA -1.192 56.747 58.000 -0.101 0.000 1.013 69 F CB 2.298 41.000 39.000 -0.498 0.000 1.136 69 F HN 0.176 nan 8.300 nan 0.000 0.470 70 V N 5.183 125.237 119.914 0.233 0.000 2.409 70 V HA 0.342 4.461 4.120 -0.001 0.000 0.291 70 V C -0.359 175.889 176.094 0.258 0.000 1.020 70 V CA -0.631 61.783 62.300 0.190 0.000 0.848 70 V CB 1.761 33.718 31.823 0.223 0.000 0.990 70 V HN 0.538 nan 8.190 nan 0.000 0.430 71 L N 4.886 126.238 121.223 0.215 0.000 2.287 71 L HA 0.601 4.940 4.340 -0.001 0.000 0.287 71 L C -0.473 176.546 176.870 0.247 0.000 1.022 71 L CA -0.011 54.962 54.840 0.221 0.000 0.814 71 L CB 1.410 43.548 42.059 0.132 0.000 1.217 71 L HN 0.605 nan 8.230 nan 0.000 0.420 72 C N 1.467 120.911 119.300 0.241 0.000 2.507 72 C HA 0.815 5.274 4.460 -0.001 0.000 0.319 72 C C 0.121 175.115 174.990 0.007 0.000 1.208 72 C CA -0.552 58.540 59.018 0.124 0.000 1.619 72 C CB 1.786 29.605 27.740 0.132 0.000 2.230 72 C HN 0.827 nan 8.230 nan 0.000 0.492 73 S N 0.625 116.283 115.700 -0.069 0.000 2.569 73 S HA 0.785 5.254 4.470 -0.001 0.000 0.280 73 S C -0.377 174.109 174.600 -0.190 0.000 1.111 73 S CA -0.439 57.690 58.200 -0.118 0.000 0.887 73 S CB 1.685 64.867 63.200 -0.030 0.000 1.095 73 S HN 1.074 nan 8.310 nan 0.000 0.476 74 A N 1.388 124.076 122.820 -0.220 0.000 2.445 74 A HA 0.474 4.793 4.320 -0.001 0.000 0.242 74 A C 0.689 178.197 177.584 -0.127 0.000 1.075 74 A CA -0.122 51.796 52.037 -0.197 0.000 0.777 74 A CB -0.162 18.723 19.000 -0.192 0.000 1.013 74 A HN 0.887 nan 8.150 nan 0.000 0.493 75 L N 1.016 122.173 121.223 -0.110 0.000 2.463 75 L HA 0.098 4.437 4.340 -0.001 0.000 0.219 75 L C 0.264 177.092 176.870 -0.071 0.000 1.088 75 L CA 0.207 55.002 54.840 -0.075 0.000 0.849 75 L CB -0.129 41.892 42.059 -0.065 0.000 1.012 75 L HN 0.626 nan 8.230 nan 0.000 0.468 76 N N 0.005 118.658 118.700 -0.079 0.000 2.370 76 N HA 0.360 5.099 4.740 -0.001 0.000 0.303 76 N C -2.448 173.004 175.510 -0.097 0.000 1.103 76 N CA -1.409 51.603 53.050 -0.064 0.000 0.848 76 N CB 0.928 39.397 38.487 -0.030 0.000 1.235 76 N HN -0.216 nan 8.380 nan 0.000 0.496 77 P HA -0.026 nan 4.420 nan 0.000 0.265 77 P C -0.445 176.791 177.300 -0.105 0.000 1.187 77 P CA 0.218 63.145 63.100 -0.288 0.000 0.766 77 P CB 0.107 31.632 31.700 -0.291 0.000 0.820 78 W N -1.103 120.181 121.300 -0.027 0.000 4.706 78 W HA -0.201 4.459 4.660 -0.001 0.000 0.366 78 W C 0.405 176.904 176.519 -0.033 0.000 1.382 78 W CA -0.221 57.110 57.345 -0.024 0.000 0.832 78 W CB -2.193 27.255 29.460 -0.020 0.000 2.504 78 W HN 0.389 nan 8.180 nan 0.000 1.403 79 N N 1.864 120.609 118.700 0.075 0.000 2.427 79 N HA 0.027 4.766 4.740 -0.001 0.000 0.269 79 N C 1.403 176.944 175.510 0.051 0.000 1.235 79 N CA 0.910 53.972 53.050 0.020 0.000 0.934 79 N CB 1.060 39.500 38.487 -0.077 0.000 1.121 79 N HN 0.214 nan 8.380 nan 0.000 0.480 80 K N 4.052 124.491 120.400 0.065 0.000 1.973 80 K HA -0.154 4.165 4.320 -0.001 0.000 0.212 80 K C 1.595 178.243 176.600 0.080 0.000 1.047 80 K CA 1.692 58.028 56.287 0.081 0.000 0.937 80 K CB -0.276 32.261 32.500 0.062 0.000 0.721 80 K HN 0.673 nan 8.250 nan 0.000 0.440 81 E N -0.479 119.759 120.200 0.063 0.000 2.047 81 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 81 E C 2.021 178.711 176.600 0.149 0.000 0.987 81 E CA 1.390 57.866 56.400 0.127 0.000 0.799 81 E CB -0.036 29.750 29.700 0.144 0.000 0.752 81 E HN 0.363 nan 8.360 nan 0.000 0.449 82 M N -0.198 119.347 119.600 -0.092 0.000 2.200 82 M HA -0.014 4.466 4.480 -0.001 0.000 0.265 82 M C 2.391 178.703 176.300 0.020 0.000 1.066 82 M CA 1.281 56.432 55.300 -0.248 0.000 1.127 82 M CB -0.291 31.928 32.600 -0.635 0.000 1.379 82 M HN 0.192 nan 8.290 nan 0.000 0.420 83 G N 0.722 109.532 108.800 0.015 0.000 2.459 83 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 83 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 83 G C 1.030 176.000 174.900 0.117 0.000 1.183 83 G CA 1.217 46.350 45.100 0.055 0.000 0.776 83 G HN 0.319 nan 8.290 nan 0.000 0.552 84 D N -0.504 119.983 120.400 0.144 0.000 2.104 84 D HA -0.115 4.524 4.640 -0.001 0.000 0.194 84 D C 2.102 178.504 176.300 0.171 0.000 0.994 84 D CA 0.899 54.981 54.000 0.137 0.000 0.830 84 D CB -0.510 40.369 40.800 0.131 0.000 0.959 84 D HN 0.342 nan 8.370 nan 0.000 0.452 85 H N 0.625 119.813 119.070 0.197 0.000 2.319 85 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 85 H C 2.406 177.907 175.328 0.288 0.000 1.092 85 H CA 0.915 57.158 56.048 0.325 0.000 1.302 85 H CB -0.442 29.626 29.762 0.511 0.000 1.373 85 H HN 0.136 nan 8.280 nan 0.000 0.497 86 L N 0.223 121.672 121.223 0.376 0.000 1.989 86 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 86 L C 2.744 179.686 176.870 0.121 0.000 1.071 86 L CA 1.414 56.398 54.840 0.240 0.000 0.749 86 L CB -0.381 41.764 42.059 0.143 0.000 0.890 86 L HN 0.124 nan 8.230 nan 0.000 0.431 87 V N -0.008 119.952 119.914 0.076 0.000 2.332 87 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 87 V C 2.512 178.586 176.094 -0.032 0.000 1.055 87 V CA 2.179 64.493 62.300 0.024 0.000 1.038 87 V CB -0.644 31.195 31.823 0.027 0.000 0.651 87 V HN 0.474 nan 8.190 nan 0.000 0.450 88 K N -0.511 119.833 120.400 -0.092 0.000 2.001 88 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 88 K C 2.058 178.453 176.600 -0.343 0.000 1.048 88 K CA 2.116 58.234 56.287 -0.282 0.000 0.932 88 K CB -0.131 32.083 32.500 -0.477 0.000 0.715 88 K HN 0.631 nan 8.250 nan 0.000 0.437 89 H N -1.392 117.605 119.070 -0.121 0.000 2.639 89 H HA 0.260 4.815 4.556 -0.002 0.000 0.267 89 H C 0.719 176.027 175.328 -0.033 0.000 0.958 89 H CA 0.244 56.216 56.048 -0.126 0.000 1.221 89 H CB 1.055 30.679 29.762 -0.230 0.000 1.446 89 H HN 0.529 nan 8.280 nan 0.000 0.512 90 G N 0.773 109.647 108.800 0.124 0.000 2.741 90 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.222 90 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.222 90 G C -1.139 173.868 174.900 0.177 0.000 1.364 90 G CA -0.419 44.751 45.100 0.118 0.000 0.866 90 G HN 0.277 nan 8.290 nan 0.000 0.555 91 D N 1.204 121.692 120.400 0.148 0.000 2.458 91 D HA 0.519 5.158 4.640 -0.001 0.000 0.243 91 D C 0.845 177.278 176.300 0.222 0.000 1.146 91 D CA 1.932 56.047 54.000 0.193 0.000 0.877 91 D CB 0.983 41.866 40.800 0.137 0.000 1.176 91 D HN 1.275 nan 8.370 nan 0.000 0.461 92 G N -0.109 108.852 108.800 0.267 0.000 2.495 92 G HA2 0.368 4.327 3.960 -0.001 0.000 0.294 92 G HA3 0.368 4.327 3.960 -0.001 0.000 0.294 92 G C -1.254 173.663 174.900 0.028 0.000 1.397 92 G CA -0.764 44.443 45.100 0.177 0.000 0.790 92 G HN 0.325 nan 8.290 nan 0.000 0.486 93 V N 0.950 120.723 119.914 -0.235 0.000 2.572 93 V HA 0.254 4.374 4.120 -0.001 0.000 0.291 93 V C 1.392 177.229 176.094 -0.427 0.000 1.039 93 V CA 0.543 62.516 62.300 -0.544 0.000 1.055 93 V CB 1.240 32.703 31.823 -0.599 0.000 0.969 93 V HN 0.923 nan 8.190 nan 0.000 0.482 94 K N 3.538 123.592 120.400 -0.575 0.000 2.172 94 K HA 0.118 4.438 4.320 -0.001 0.000 0.203 94 K C 0.599 176.812 176.600 -0.644 0.000 1.040 94 K CA 0.861 56.662 56.287 -0.810 0.000 0.974 94 K CB 0.224 31.745 32.500 -1.632 0.000 0.857 94 K HN 0.773 nan 8.250 nan 0.000 0.464 95 D N 0.009 120.089 120.400 -0.534 0.000 2.646 95 D HA 0.252 4.891 4.640 -0.001 0.000 0.245 95 D C -1.023 175.082 176.300 -0.324 0.000 1.099 95 D CA -0.514 53.242 54.000 -0.407 0.000 0.849 95 D CB 1.431 42.068 40.800 -0.272 0.000 1.448 95 D HN 0.109 nan 8.370 nan 0.000 0.489 96 I N 2.667 123.047 120.570 -0.316 0.000 2.330 96 I HA 0.343 4.513 4.170 -0.001 0.000 0.286 96 I C 0.423 176.457 176.117 -0.139 0.000 1.025 96 I CA -0.617 60.588 61.300 -0.159 0.000 1.197 96 I CB 1.544 39.501 38.000 -0.072 0.000 1.358 96 I HN 0.316 nan 8.210 nan 0.000 0.467 97 A N 7.341 130.166 122.820 0.008 0.000 2.331 97 A HA 0.718 5.038 4.320 -0.001 0.000 0.283 97 A C -0.787 176.880 177.584 0.138 0.000 1.142 97 A CA -0.093 51.993 52.037 0.081 0.000 0.812 97 A CB 0.171 19.349 19.000 0.298 0.000 1.074 97 A HN 0.609 nan 8.150 nan 0.000 0.497 98 F N 0.600 120.722 119.950 0.287 0.000 2.482 98 F HA 0.382 4.908 4.527 -0.001 0.000 0.331 98 F C 0.570 176.474 175.800 0.174 0.000 1.115 98 F CA -0.602 57.548 58.000 0.250 0.000 0.955 98 F CB 1.779 40.924 39.000 0.241 0.000 1.136 98 F HN 0.711 nan 8.300 nan 0.000 0.452 99 E N 3.336 123.762 120.200 0.377 0.000 2.289 99 E HA 0.501 4.850 4.350 -0.001 0.000 0.278 99 E C -1.159 175.455 176.600 0.023 0.000 1.032 99 E CA -0.575 55.918 56.400 0.155 0.000 0.854 99 E CB 1.135 30.974 29.700 0.233 0.000 1.046 99 E HN 0.519 nan 8.360 nan 0.000 0.409 100 V N 0.639 120.522 119.914 -0.052 0.000 3.102 100 V HA 0.577 4.696 4.120 -0.001 0.000 0.312 100 V C -0.739 175.256 176.094 -0.165 0.000 1.135 100 V CA -1.043 61.174 62.300 -0.138 0.000 1.022 100 V CB 1.892 33.609 31.823 -0.178 0.000 1.056 100 V HN 0.696 nan 8.190 nan 0.000 0.436 101 E N 0.722 120.803 120.200 -0.199 0.000 2.179 101 E HA 0.396 4.745 4.350 -0.001 0.000 0.275 101 E C -1.064 175.429 176.600 -0.179 0.000 0.945 101 E CA -0.583 55.719 56.400 -0.164 0.000 0.792 101 E CB 1.317 30.933 29.700 -0.140 0.000 1.125 101 E HN 0.931 nan 8.360 nan 0.000 0.397 102 D N 1.882 122.204 120.400 -0.130 0.000 2.927 102 D HA -0.215 4.424 4.640 -0.001 0.000 0.236 102 D C 0.676 176.932 176.300 -0.072 0.000 1.163 102 D CA 0.214 54.167 54.000 -0.079 0.000 0.801 102 D CB -1.132 39.626 40.800 -0.071 0.000 0.975 102 D HN 0.652 nan 8.370 nan 0.000 0.413 103 C N 1.893 121.137 119.300 -0.093 0.000 2.385 103 C HA -0.207 4.252 4.460 -0.001 0.000 0.275 103 C C 2.403 177.370 174.990 -0.039 0.000 1.207 103 C CA 1.526 60.494 59.018 -0.082 0.000 1.760 103 C CB -0.616 27.058 27.740 -0.110 0.000 2.051 103 C HN 0.639 nan 8.230 nan 0.000 0.467 104 E N -0.406 119.777 120.200 -0.028 0.000 2.085 104 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 104 E C 1.732 178.276 176.600 -0.094 0.000 0.994 104 E CA 1.872 58.242 56.400 -0.051 0.000 0.801 104 E CB -0.598 29.065 29.700 -0.062 0.000 0.743 104 E HN 0.802 nan 8.360 nan 0.000 0.453 105 H N 0.276 119.308 119.070 -0.064 0.000 2.363 105 H HA 0.035 4.591 4.556 -0.001 0.000 0.301 105 H C 2.216 177.505 175.328 -0.064 0.000 1.074 105 H CA 1.155 57.165 56.048 -0.063 0.000 1.354 105 H CB -0.126 29.590 29.762 -0.077 0.000 1.397 105 H HN 0.078 nan 8.280 nan 0.000 0.516 106 I N -0.327 120.258 120.570 0.024 0.000 2.163 106 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 106 I C 2.034 178.165 176.117 0.024 0.000 1.085 106 I CA 1.038 62.332 61.300 -0.011 0.000 1.347 106 I CB -0.297 37.636 38.000 -0.111 0.000 1.044 106 I HN 0.109 nan 8.210 nan 0.000 0.408 107 V N 0.467 120.391 119.914 0.017 0.000 2.295 107 V HA -0.337 3.782 4.120 -0.001 0.000 0.246 107 V C 2.499 178.587 176.094 -0.010 0.000 1.049 107 V CA 2.173 64.486 62.300 0.021 0.000 1.024 107 V CB -0.855 30.986 31.823 0.030 0.000 0.648 107 V HN 0.537 nan 8.190 nan 0.000 0.447 108 Q N 0.344 120.118 119.800 -0.044 0.000 2.062 108 Q HA -0.362 3.977 4.340 -0.001 0.000 0.209 108 Q C 2.326 178.302 176.000 -0.039 0.000 0.996 108 Q CA 2.616 58.382 55.803 -0.062 0.000 0.859 108 Q CB -0.178 28.482 28.738 -0.130 0.000 0.920 108 Q HN 0.493 nan 8.270 nan 0.000 0.415 109 K N 0.295 120.681 120.400 -0.023 0.000 2.032 109 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 109 K C 1.842 178.413 176.600 -0.048 0.000 1.048 109 K CA 1.798 58.074 56.287 -0.018 0.000 0.927 109 K CB -0.760 31.746 32.500 0.009 0.000 0.712 109 K HN 0.357 nan 8.250 nan 0.000 0.441 110 A N 0.786 123.573 122.820 -0.056 0.000 1.902 110 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 110 A C 2.265 179.787 177.584 -0.103 0.000 1.181 110 A CA 1.882 53.846 52.037 -0.122 0.000 0.623 110 A CB -0.637 18.301 19.000 -0.104 0.000 0.818 110 A HN 0.415 nan 8.150 nan 0.000 0.443 111 R N -0.056 120.414 120.500 -0.049 0.000 2.081 111 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 111 R C 1.987 178.265 176.300 -0.037 0.000 1.131 111 R CA 1.832 57.914 56.100 -0.030 0.000 0.960 111 R CB -0.335 29.958 30.300 -0.012 0.000 0.856 111 R HN 0.687 nan 8.270 nan 0.000 0.436 112 E N -0.207 119.970 120.200 -0.040 0.000 2.085 112 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 112 E C 2.045 178.618 176.600 -0.044 0.000 0.994 112 E CA 1.006 57.385 56.400 -0.035 0.000 0.801 112 E CB 0.014 29.696 29.700 -0.031 0.000 0.743 112 E HN 0.246 nan 8.360 nan 0.000 0.453 113 R N -0.886 119.573 120.500 -0.069 0.000 2.276 113 R HA 0.032 4.371 4.340 -0.001 0.000 0.203 113 R C 1.305 177.545 176.300 -0.101 0.000 1.017 113 R CA 0.931 56.979 56.100 -0.088 0.000 1.010 113 R CB 0.855 31.081 30.300 -0.122 0.000 0.900 113 R HN 0.383 nan 8.270 nan 0.000 0.469 114 G N -0.638 108.107 108.800 -0.091 0.000 2.318 114 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.172 114 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.172 114 G C 0.181 175.051 174.900 -0.049 0.000 1.002 114 G CA -0.138 44.926 45.100 -0.060 0.000 0.697 114 G HN 0.479 nan 8.290 nan 0.000 0.483 115 A N 0.617 123.369 122.820 -0.113 0.000 2.445 115 A HA 0.563 4.882 4.320 -0.001 0.000 0.242 115 A C 0.575 178.206 177.584 0.078 0.000 1.075 115 A CA 0.680 52.702 52.037 -0.025 0.000 0.777 115 A CB 0.388 19.289 19.000 -0.165 0.000 1.013 115 A HN 0.485 nan 8.150 nan 0.000 0.493 116 K N 2.585 123.084 120.400 0.164 0.000 2.276 116 K HA 0.297 4.616 4.320 -0.001 0.000 0.285 116 K C -0.708 175.962 176.600 0.118 0.000 1.062 116 K CA -0.498 55.857 56.287 0.114 0.000 0.918 116 K CB 0.234 32.793 32.500 0.097 0.000 1.055 116 K HN 0.549 nan 8.250 nan 0.000 0.477 117 I N 6.617 127.239 120.570 0.087 0.000 2.308 117 I HA -0.021 4.148 4.170 -0.001 0.000 0.293 117 I C 1.367 177.532 176.117 0.080 0.000 1.078 117 I CA -0.039 61.318 61.300 0.094 0.000 1.292 117 I CB 0.669 38.718 38.000 0.081 0.000 1.423 117 I HN 0.514 nan 8.210 nan 0.000 0.493 118 V N 6.239 126.203 119.914 0.083 0.000 2.379 118 V HA -0.058 4.062 4.120 -0.001 0.000 0.245 118 V C 1.215 177.341 176.094 0.053 0.000 1.044 118 V CA 1.324 63.657 62.300 0.055 0.000 1.036 118 V CB -0.420 31.426 31.823 0.038 0.000 0.664 118 V HN 0.710 nan 8.190 nan 0.000 0.453 119 R N 0.539 121.103 120.500 0.105 0.000 2.502 119 R HA 0.256 4.595 4.340 -0.001 0.000 0.298 119 R C -0.646 175.792 176.300 0.229 0.000 1.018 119 R CA -0.497 55.667 56.100 0.107 0.000 0.899 119 R CB 1.243 31.573 30.300 0.050 0.000 1.181 119 R HN 0.233 nan 8.270 nan 0.000 0.444 120 E N 3.865 124.164 120.200 0.164 0.000 2.436 120 E HA 0.043 4.392 4.350 -0.001 0.000 0.262 120 E C -2.196 174.610 176.600 0.343 0.000 1.063 120 E CA -1.585 54.929 56.400 0.189 0.000 0.944 120 E CB 0.122 29.891 29.700 0.115 0.000 0.950 120 E HN 0.406 nan 8.360 nan 0.000 0.444 121 P HA -0.093 nan 4.420 nan 0.000 0.263 121 P C -0.709 176.818 177.300 0.378 0.000 1.168 121 P CA 0.756 64.001 63.100 0.242 0.000 0.759 121 P CB 0.065 31.822 31.700 0.095 0.000 0.782 122 W N 1.764 123.119 121.300 0.092 0.000 3.118 122 W HA 0.646 5.305 4.660 -0.002 0.000 0.328 122 W C -2.310 174.283 176.519 0.123 0.000 1.239 122 W CA -1.033 56.369 57.345 0.095 0.000 1.176 122 W CB 0.716 30.234 29.460 0.096 0.000 1.433 122 W HN 0.053 nan 8.180 nan 0.000 0.562 123 V N 2.339 122.352 119.914 0.165 0.000 2.555 123 V HA 0.481 4.600 4.120 -0.001 0.000 0.302 123 V C -0.514 175.683 176.094 0.171 0.000 1.038 123 V CA -0.880 61.435 62.300 0.026 0.000 0.887 123 V CB 1.505 33.336 31.823 0.014 0.000 0.991 123 V HN 0.651 nan 8.190 nan 0.000 0.434 124 E N 2.646 122.924 120.200 0.130 0.000 2.248 124 E HA 0.607 4.956 4.350 -0.001 0.000 0.267 124 E C -0.962 175.707 176.600 0.114 0.000 0.877 124 E CA -0.599 55.921 56.400 0.201 0.000 0.759 124 E CB 3.057 32.954 29.700 0.328 0.000 1.182 124 E HN 0.746 nan 8.360 nan 0.000 0.418 125 E N 1.934 122.215 120.200 0.135 0.000 2.369 125 E HA 0.308 4.657 4.350 -0.001 0.000 0.270 125 E C -1.499 175.215 176.600 0.190 0.000 0.909 125 E CA -0.517 55.971 56.400 0.146 0.000 0.775 125 E CB 1.531 31.301 29.700 0.118 0.000 1.270 125 E HN 0.529 nan 8.360 nan 0.000 0.445 126 D N 0.585 121.139 120.400 0.256 0.000 2.867 126 D HA 0.191 4.831 4.640 -0.001 0.000 0.308 126 D C 0.169 176.620 176.300 0.252 0.000 1.202 126 D CA -0.656 53.502 54.000 0.263 0.000 1.035 126 D CB 0.284 41.279 40.800 0.325 0.000 1.427 126 D HN 0.348 nan 8.370 nan 0.000 0.570 127 K N -0.756 119.803 120.400 0.264 0.000 2.286 127 K HA -0.041 4.279 4.320 -0.001 0.000 0.203 127 K C 0.830 177.464 176.600 0.057 0.000 1.045 127 K CA 1.277 57.662 56.287 0.164 0.000 0.935 127 K CB -0.362 32.243 32.500 0.176 0.000 0.737 127 K HN 0.221 nan 8.250 nan 0.000 0.460 128 F N 0.087 120.068 119.950 0.052 0.000 2.746 128 F HA 0.219 4.745 4.527 -0.001 0.000 0.297 128 F C 1.291 177.111 175.800 0.034 0.000 1.113 128 F CA 0.414 58.383 58.000 -0.052 0.000 1.367 128 F CB 0.940 39.813 39.000 -0.212 0.000 1.111 128 F HN 0.158 nan 8.300 nan 0.000 0.590 129 G N 0.193 109.211 108.800 0.363 0.000 2.316 129 G HA2 0.017 3.976 3.960 -0.001 0.000 0.349 129 G HA3 0.017 3.976 3.960 -0.001 0.000 0.349 129 G C -1.252 173.852 174.900 0.340 0.000 1.274 129 G CA -1.223 44.082 45.100 0.342 0.000 1.018 129 G HN -0.016 nan 8.290 nan 0.000 0.486 130 K N -0.802 119.708 120.400 0.183 0.000 2.259 130 K HA 0.735 5.054 4.320 -0.001 0.000 0.249 130 K C -0.846 175.654 176.600 -0.166 0.000 0.942 130 K CA -0.854 55.442 56.287 0.015 0.000 0.816 130 K CB 2.719 35.219 32.500 -0.001 0.000 1.155 130 K HN 0.449 nan 8.250 nan 0.000 0.428 131 V N 2.313 122.035 119.914 -0.321 0.000 2.588 131 V HA 0.320 4.439 4.120 -0.001 0.000 0.304 131 V C -0.614 175.033 176.094 -0.745 0.000 1.042 131 V CA -0.942 60.988 62.300 -0.617 0.000 0.877 131 V CB 1.774 33.059 31.823 -0.896 0.000 0.996 131 V HN 0.655 nan 8.190 nan 0.000 0.425 132 K N 3.529 123.488 120.400 -0.734 0.000 2.159 132 K HA 0.719 5.038 4.320 -0.001 0.000 0.266 132 K C -1.662 174.383 176.600 -0.925 0.000 0.975 132 K CA -0.320 55.576 56.287 -0.651 0.000 0.865 132 K CB 1.042 33.336 32.500 -0.344 0.000 1.087 132 K HN 0.495 nan 8.250 nan 0.000 0.446 133 F N 1.307 120.821 119.950 -0.727 0.000 2.593 133 F HA 0.724 5.250 4.527 -0.001 0.000 0.320 133 F C -0.196 175.218 175.800 -0.643 0.000 1.060 133 F CA -0.826 56.631 58.000 -0.905 0.000 0.940 133 F CB 2.476 40.429 39.000 -1.745 0.000 1.268 133 F HN 0.584 nan 8.300 nan 0.000 0.475 134 A N 0.753 123.518 122.820 -0.092 0.000 2.589 134 A HA 0.761 5.080 4.320 -0.001 0.000 0.296 134 A C -2.148 175.589 177.584 0.254 0.000 1.062 134 A CA -0.690 51.456 52.037 0.182 0.000 0.686 134 A CB 1.427 20.507 19.000 0.133 0.000 1.282 134 A HN 0.492 nan 8.150 nan 0.000 0.404 135 V N 2.622 122.731 119.914 0.325 0.000 2.448 135 V HA 0.583 4.702 4.120 -0.001 0.000 0.295 135 V C -0.330 175.870 176.094 0.177 0.000 1.025 135 V CA -0.296 62.143 62.300 0.232 0.000 0.859 135 V CB 1.139 33.093 31.823 0.219 0.000 0.988 135 V HN 0.758 nan 8.190 nan 0.000 0.431 136 L N 3.038 124.364 121.223 0.172 0.000 2.319 136 L HA 0.704 5.043 4.340 -0.001 0.000 0.267 136 L C -0.547 176.369 176.870 0.076 0.000 1.011 136 L CA -0.994 53.960 54.840 0.189 0.000 0.818 136 L CB 1.806 44.067 42.059 0.337 0.000 1.316 136 L HN 0.482 nan 8.230 nan 0.000 0.432 137 Q N 0.794 120.635 119.800 0.067 0.000 2.303 137 Q HA 0.369 4.708 4.340 -0.001 0.000 0.257 137 Q C -0.334 175.421 176.000 -0.408 0.000 0.941 137 Q CA 0.084 55.808 55.803 -0.131 0.000 0.931 137 Q CB 1.725 30.431 28.738 -0.053 0.000 1.215 137 Q HN 0.700 nan 8.270 nan 0.000 0.437 138 T N 2.251 116.326 114.554 -0.799 0.000 2.861 138 T HA 0.436 4.786 4.350 -0.001 0.000 0.265 138 T C -0.659 173.536 174.700 -0.842 0.000 1.104 138 T CA -0.282 60.990 62.100 -1.378 0.000 0.987 138 T CB -0.208 67.686 68.868 -1.623 0.000 2.051 138 T HN 0.512 nan 8.240 nan 0.000 0.570 139 Y N 0.302 120.288 120.300 -0.522 0.000 2.550 139 Y HA 0.466 5.016 4.550 -0.001 0.000 0.343 139 Y C 1.333 177.115 175.900 -0.196 0.000 1.245 139 Y CA -0.615 57.319 58.100 -0.277 0.000 1.462 139 Y CB -0.901 37.461 38.460 -0.164 0.000 1.340 139 Y HN 1.021 nan 8.280 nan 0.000 0.604 140 G N 1.646 110.511 108.800 0.108 0.000 2.651 140 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.315 140 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.315 140 G C 0.389 175.290 174.900 0.001 0.000 1.258 140 G CA 0.840 45.991 45.100 0.086 0.000 1.002 140 G HN 0.787 nan 8.290 nan 0.000 0.551 141 D N 1.246 121.650 120.400 0.007 0.000 2.340 141 D HA 0.210 4.849 4.640 -0.001 0.000 0.217 141 D C 0.935 177.115 176.300 -0.200 0.000 1.081 141 D CA 0.738 54.719 54.000 -0.031 0.000 0.842 141 D CB 0.065 40.955 40.800 0.149 0.000 0.934 141 D HN 0.335 nan 8.370 nan 0.000 0.511 142 T N 1.115 115.488 114.554 -0.301 0.000 2.884 142 T HA 0.305 4.654 4.350 -0.001 0.000 0.298 142 T C 0.793 175.131 174.700 -0.604 0.000 0.998 142 T CA -0.107 61.694 62.100 -0.498 0.000 1.124 142 T CB 1.350 69.842 68.868 -0.627 0.000 0.931 142 T HN 0.101 nan 8.240 nan 0.000 0.531 143 T N 0.317 114.516 114.554 -0.590 0.000 2.940 143 T HA 0.579 4.928 4.350 -0.001 0.000 0.288 143 T C -0.929 173.394 174.700 -0.627 0.000 1.045 143 T CA -0.993 60.803 62.100 -0.508 0.000 1.018 143 T CB 1.053 69.740 68.868 -0.303 0.000 1.151 143 T HN 0.644 nan 8.240 nan 0.000 0.529 144 H N -0.305 118.645 119.070 -0.200 0.000 2.589 144 H HA 0.489 5.045 4.556 -0.001 0.000 0.335 144 H C -0.452 174.848 175.328 -0.047 0.000 1.019 144 H CA -0.699 55.237 56.048 -0.187 0.000 1.213 144 H CB 1.460 31.151 29.762 -0.119 0.000 1.472 144 H HN 0.615 nan 8.280 nan 0.000 0.508 145 T N 5.157 119.752 114.554 0.069 0.000 2.743 145 T HA 0.260 4.609 4.350 -0.001 0.000 0.293 145 T C 0.309 175.091 174.700 0.137 0.000 0.945 145 T CA -0.689 61.483 62.100 0.121 0.000 1.030 145 T CB 0.247 69.183 68.868 0.114 0.000 0.912 145 T HN 0.283 nan 8.240 nan 0.000 0.483 146 L N 3.495 124.811 121.223 0.155 0.000 2.305 146 L HA 0.539 4.878 4.340 -0.001 0.000 0.281 146 L C -0.262 176.588 176.870 -0.033 0.000 1.085 146 L CA -0.889 54.025 54.840 0.123 0.000 0.813 146 L CB 0.756 42.890 42.059 0.125 0.000 1.157 146 L HN 0.300 nan 8.230 nan 0.000 0.436 147 V N 2.888 122.722 119.914 -0.132 0.000 2.407 147 V HA 0.291 4.410 4.120 -0.001 0.000 0.291 147 V C -0.216 175.668 176.094 -0.349 0.000 1.018 147 V CA -0.512 61.552 62.300 -0.394 0.000 0.842 147 V CB 1.613 33.072 31.823 -0.607 0.000 0.996 147 V HN 0.771 nan 8.190 nan 0.000 0.426 148 E N 4.483 124.413 120.200 -0.450 0.000 2.186 148 E HA 0.382 4.732 4.350 -0.001 0.000 0.255 148 E C -0.661 175.736 176.600 -0.337 0.000 0.881 148 E CA -0.692 55.522 56.400 -0.310 0.000 0.752 148 E CB 0.947 30.502 29.700 -0.242 0.000 1.176 148 E HN 0.578 nan 8.360 nan 0.000 0.421 149 K N 5.142 125.405 120.400 -0.229 0.000 2.297 149 K HA 0.176 4.495 4.320 -0.001 0.000 0.286 149 K C 0.783 177.334 176.600 -0.081 0.000 1.053 149 K CA -0.500 55.688 56.287 -0.165 0.000 0.940 149 K CB 1.007 33.489 32.500 -0.029 0.000 1.019 149 K HN 0.501 nan 8.250 nan 0.000 0.475 150 I N 2.037 122.566 120.570 -0.068 0.000 2.883 150 I HA -0.152 4.017 4.170 -0.001 0.000 0.230 150 I C 1.309 177.450 176.117 0.039 0.000 1.052 150 I CA 1.036 62.322 61.300 -0.022 0.000 1.434 150 I CB -0.757 37.225 38.000 -0.031 0.000 1.269 150 I HN 0.590 nan 8.210 nan 0.000 0.436 151 N N -0.445 118.308 118.700 0.087 0.000 2.405 151 N HA -0.059 4.680 4.740 -0.001 0.000 0.175 151 N C 0.408 176.009 175.510 0.151 0.000 1.051 151 N CA -0.009 53.102 53.050 0.101 0.000 0.899 151 N CB -0.280 38.267 38.487 0.100 0.000 1.000 151 N HN 0.163 nan 8.380 nan 0.000 0.451 152 Y N 2.188 122.511 120.300 0.038 0.000 2.969 152 Y HA -0.158 4.391 4.550 -0.001 0.000 0.339 152 Y C 1.884 177.850 175.900 0.110 0.000 1.272 152 Y CA 0.592 58.742 58.100 0.082 0.000 1.577 152 Y CB 0.551 39.041 38.460 0.051 0.000 1.234 152 Y HN 0.067 nan 8.280 nan 0.000 0.590 153 T N 0.814 115.172 114.554 -0.326 0.000 3.016 153 T HA 0.314 4.663 4.350 -0.001 0.000 0.271 153 T C 0.823 175.452 174.700 -0.120 0.000 0.968 153 T CA 0.231 62.250 62.100 -0.135 0.000 0.891 153 T CB -0.452 68.373 68.868 -0.071 0.000 1.149 153 T HN 0.749 nan 8.240 nan 0.000 0.524 154 G N 1.855 110.229 108.800 -0.710 0.000 2.664 154 G HA2 0.328 4.287 3.960 -0.001 0.000 0.242 154 G HA3 0.328 4.287 3.960 -0.001 0.000 0.242 154 G C 0.992 175.843 174.900 -0.081 0.000 1.225 154 G CA -0.231 44.537 45.100 -0.554 0.000 0.849 154 G HN 0.541 nan 8.290 nan 0.000 0.581 155 R N 0.527 121.009 120.500 -0.029 0.000 2.062 155 R HA 0.011 4.350 4.340 -0.001 0.000 0.231 155 R C 1.274 177.732 176.300 0.264 0.000 1.136 155 R CA 1.480 57.642 56.100 0.103 0.000 0.948 155 R CB -0.229 30.111 30.300 0.067 0.000 0.845 155 R HN 0.553 nan 8.270 nan 0.000 0.430 156 F N -0.146 119.865 119.950 0.102 0.000 2.083 156 F HA 0.458 4.984 4.527 -0.001 0.000 0.225 156 F C -0.124 175.813 175.800 0.230 0.000 1.146 156 F CA -0.641 57.417 58.000 0.097 0.000 1.267 156 F CB 0.903 39.863 39.000 -0.067 0.000 1.684 156 F HN -0.131 nan 8.300 nan 0.000 0.436 157 L N 0.723 121.849 121.223 -0.163 0.000 2.415 157 L HA 0.444 4.784 4.340 -0.001 0.000 0.256 157 L C -2.630 174.392 176.870 0.253 0.000 1.010 157 L CA -2.211 52.501 54.840 -0.213 0.000 0.826 157 L CB 2.212 43.961 42.059 -0.517 0.000 1.405 157 L HN -0.005 nan 8.230 nan 0.000 0.410 158 P HA 0.128 nan 4.420 nan 0.000 0.264 158 P C 0.660 178.130 177.300 0.284 0.000 1.193 158 P CA 0.728 63.986 63.100 0.263 0.000 0.763 158 P CB 0.760 32.566 31.700 0.178 0.000 0.810 159 G N 1.698 110.617 108.800 0.200 0.000 2.195 159 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.224 159 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.224 159 G C -0.292 174.559 174.900 -0.082 0.000 0.990 159 G CA -0.569 44.546 45.100 0.025 0.000 0.639 159 G HN 0.396 nan 8.290 nan 0.000 0.514 160 F N 2.339 122.359 119.950 0.117 0.000 2.385 160 F HA 0.607 5.133 4.527 -0.002 0.000 0.360 160 F C 0.803 176.678 175.800 0.126 0.000 1.122 160 F CA -0.733 57.358 58.000 0.150 0.000 1.090 160 F CB 1.182 40.364 39.000 0.304 0.000 1.150 160 F HN 0.063 nan 8.300 nan 0.000 0.472 161 E N 1.209 121.558 120.200 0.249 0.000 2.359 161 E HA 0.634 4.983 4.350 -0.001 0.000 0.255 161 E C -0.250 176.452 176.600 0.170 0.000 1.191 161 E CA -0.954 55.552 56.400 0.177 0.000 0.952 161 E CB 1.044 30.840 29.700 0.159 0.000 1.152 161 E HN 0.660 nan 8.360 nan 0.000 0.496 162 A N 1.868 124.739 122.820 0.086 0.000 2.483 162 A HA 0.202 4.521 4.320 -0.001 0.000 0.238 162 A C -2.196 175.361 177.584 -0.044 0.000 1.070 162 A CA -1.049 51.001 52.037 0.022 0.000 0.770 162 A CB -0.525 18.470 19.000 -0.009 0.000 1.008 162 A HN 0.247 nan 8.150 nan 0.000 0.497 163 P HA 0.025 nan 4.420 nan 0.000 0.261 163 P C 0.752 177.675 177.300 -0.628 0.000 1.173 163 P CA 0.530 63.269 63.100 -0.602 0.000 0.760 163 P CB 0.152 31.360 31.700 -0.820 0.000 0.783 164 T N 0.097 114.214 114.554 -0.729 0.000 3.215 164 T HA 0.105 4.454 4.350 -0.001 0.000 0.254 164 T C 0.246 174.840 174.700 -0.176 0.000 1.149 164 T CA 0.356 62.218 62.100 -0.396 0.000 1.042 164 T CB -1.156 67.400 68.868 -0.519 0.000 0.966 164 T HN 0.503 nan 8.240 nan 0.000 0.534 165 Y N -1.996 118.251 120.300 -0.087 0.000 2.656 165 Y HA 0.795 5.345 4.550 -0.001 0.000 0.334 165 Y C -0.860 175.027 175.900 -0.022 0.000 1.179 165 Y CA -2.101 55.967 58.100 -0.054 0.000 1.050 165 Y CB 1.419 39.851 38.460 -0.046 0.000 1.308 165 Y HN -0.121 nan 8.280 nan 0.000 0.456 166 K N 0.948 121.450 120.400 0.170 0.000 2.561 166 K HA 0.220 4.540 4.320 -0.001 0.000 0.254 166 K C -2.335 174.324 176.600 0.100 0.000 0.942 166 K CA -0.632 55.730 56.287 0.126 0.000 0.818 166 K CB 1.938 34.462 32.500 0.040 0.000 1.306 166 K HN 0.850 nan 8.250 nan 0.000 0.435 167 D N 2.621 123.082 120.400 0.102 0.000 2.428 167 D HA 0.105 4.744 4.640 -0.001 0.000 0.221 167 D C 0.459 176.780 176.300 0.035 0.000 1.123 167 D CA 0.154 54.188 54.000 0.057 0.000 0.869 167 D CB 1.727 42.559 40.800 0.054 0.000 1.032 167 D HN 0.534 nan 8.370 nan 0.000 0.506 168 T N 3.091 117.658 114.554 0.022 0.000 3.035 168 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 168 T C 1.718 176.419 174.700 0.002 0.000 1.109 168 T CA 0.381 62.487 62.100 0.011 0.000 1.119 168 T CB -0.015 68.858 68.868 0.008 0.000 0.900 168 T HN 0.298 nan 8.240 nan 0.000 0.503 169 L N 0.614 121.837 121.223 -0.000 0.000 2.217 169 L HA 0.218 4.557 4.340 -0.001 0.000 0.211 169 L C 1.982 178.844 176.870 -0.013 0.000 1.107 169 L CA 1.308 56.142 54.840 -0.010 0.000 0.783 169 L CB -0.460 41.590 42.059 -0.015 0.000 0.919 169 L HN 0.280 nan 8.230 nan 0.000 0.442 170 L N -0.038 121.182 121.223 -0.004 0.000 2.012 170 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 170 L C -0.084 176.777 176.870 -0.014 0.000 1.073 170 L CA 1.397 56.234 54.840 -0.005 0.000 0.748 170 L CB -2.098 39.970 42.059 0.015 0.000 0.891 170 L HN 0.250 nan 8.230 nan 0.000 0.431 171 P HA -0.170 nan 4.420 nan 0.000 0.221 171 P C 1.138 178.422 177.300 -0.027 0.000 1.145 171 P CA 1.419 64.509 63.100 -0.016 0.000 0.795 171 P CB 0.023 31.717 31.700 -0.010 0.000 0.775 172 K N -1.537 118.845 120.400 -0.030 0.000 2.400 172 K HA 0.118 4.437 4.320 -0.001 0.000 0.194 172 K C 0.612 177.177 176.600 -0.058 0.000 1.033 172 K CA 0.125 56.389 56.287 -0.039 0.000 1.021 172 K CB -0.048 32.433 32.500 -0.031 0.000 0.808 172 K HN 0.163 nan 8.250 nan 0.000 0.505 173 L N 2.388 123.573 121.223 -0.062 0.000 2.379 173 L HA 0.330 4.669 4.340 -0.001 0.000 0.269 173 L C -2.091 174.706 176.870 -0.122 0.000 1.084 173 L CA -2.418 52.370 54.840 -0.088 0.000 0.802 173 L CB 0.306 42.324 42.059 -0.069 0.000 1.175 173 L HN -0.085 nan 8.230 nan 0.000 0.448 174 P HA 0.114 nan 4.420 nan 0.000 0.275 174 P C -0.757 176.459 177.300 -0.141 0.000 1.228 174 P CA -0.411 62.480 63.100 -0.347 0.000 0.786 174 P CB 0.925 32.062 31.700 -0.940 0.000 0.927 175 S N 1.228 116.928 115.700 0.001 0.000 2.549 175 S HA 0.057 4.527 4.470 -0.001 0.000 0.283 175 S C 1.221 175.925 174.600 0.173 0.000 1.320 175 S CA -0.475 57.769 58.200 0.073 0.000 1.058 175 S CB -0.137 63.099 63.200 0.059 0.000 0.882 175 S HN 0.498 nan 8.310 nan 0.000 0.498 176 C N 1.823 121.148 119.300 0.041 0.000 2.735 176 C HA 0.168 4.627 4.460 -0.001 0.000 0.271 176 C C 0.889 175.852 174.990 -0.044 0.000 1.281 176 C CA -0.537 58.493 59.018 0.021 0.000 1.719 176 C CB -1.352 26.375 27.740 -0.022 0.000 2.024 176 C HN 0.952 nan 8.230 nan 0.000 0.566 177 N N 0.542 119.200 118.700 -0.069 0.000 2.747 177 N HA -0.152 4.587 4.740 -0.001 0.000 0.249 177 N C -0.530 174.917 175.510 -0.105 0.000 1.107 177 N CA 0.600 53.602 53.050 -0.081 0.000 0.707 177 N CB -1.626 36.825 38.487 -0.060 0.000 1.054 177 N HN 0.532 nan 8.380 nan 0.000 0.555 178 L N 0.733 121.865 121.223 -0.152 0.000 2.367 178 L HA 0.112 4.451 4.340 -0.001 0.000 0.275 178 L C 1.723 178.497 176.870 -0.160 0.000 1.129 178 L CA 0.002 54.748 54.840 -0.155 0.000 0.839 178 L CB 0.698 42.637 42.059 -0.201 0.000 1.133 178 L HN 0.017 nan 8.230 nan 0.000 0.453 179 E N 3.186 123.322 120.200 -0.106 0.000 2.175 179 E HA 0.316 4.666 4.350 -0.001 0.000 0.195 179 E C 0.076 176.638 176.600 -0.065 0.000 0.934 179 E CA 0.481 56.831 56.400 -0.083 0.000 0.870 179 E CB 1.349 31.015 29.700 -0.057 0.000 0.838 179 E HN 0.524 nan 8.360 nan 0.000 0.474 180 I N 0.264 120.812 120.570 -0.037 0.000 2.882 180 I HA 0.211 4.381 4.170 -0.001 0.000 0.298 180 I C -1.397 174.739 176.117 0.030 0.000 1.462 180 I CA -0.777 60.529 61.300 0.010 0.000 1.000 180 I CB 2.044 40.061 38.000 0.028 0.000 1.340 180 I HN -0.143 nan 8.210 nan 0.000 0.462 181 I N 5.725 126.333 120.570 0.063 0.000 2.517 181 I HA 0.054 4.223 4.170 -0.001 0.000 0.285 181 I C 0.906 177.061 176.117 0.063 0.000 1.106 181 I CA 0.349 61.633 61.300 -0.027 0.000 1.402 181 I CB 0.505 38.340 38.000 -0.275 0.000 1.399 181 I HN 0.636 nan 8.210 nan 0.000 0.535 182 D N 6.074 126.482 120.400 0.013 0.000 2.202 182 D HA -0.036 4.603 4.640 -0.001 0.000 0.214 182 D C 0.239 176.697 176.300 0.263 0.000 0.967 182 D CA 1.106 55.181 54.000 0.123 0.000 0.871 182 D CB 0.562 41.402 40.800 0.067 0.000 1.020 182 D HN 0.703 nan 8.370 nan 0.000 0.474 183 H N -1.712 117.432 119.070 0.123 0.000 3.079 183 H HA 0.471 5.026 4.556 -0.002 0.000 0.356 183 H C -1.285 174.001 175.328 -0.069 0.000 1.221 183 H CA -0.851 55.269 56.048 0.120 0.000 1.185 183 H CB 0.676 30.556 29.762 0.197 0.000 1.882 183 H HN -0.117 nan 8.280 nan 0.000 0.543 184 I N 2.778 123.381 120.570 0.055 0.000 2.447 184 I HA 0.239 4.408 4.170 -0.001 0.000 0.287 184 I C -0.317 175.743 176.117 -0.095 0.000 1.023 184 I CA -1.069 60.171 61.300 -0.100 0.000 1.083 184 I CB 2.157 40.077 38.000 -0.134 0.000 1.245 184 I HN 0.286 nan 8.210 nan 0.000 0.434 185 V N 4.790 124.527 119.914 -0.294 0.000 2.481 185 V HA 0.599 4.718 4.120 -0.001 0.000 0.286 185 V C 0.603 176.521 176.094 -0.294 0.000 1.042 185 V CA -0.402 61.692 62.300 -0.343 0.000 0.928 185 V CB 1.579 33.057 31.823 -0.575 0.000 0.986 185 V HN 0.891 nan 8.190 nan 0.000 0.462 186 G N 3.173 111.790 108.800 -0.304 0.000 2.533 186 G HA2 0.407 4.366 3.960 -0.001 0.000 0.310 186 G HA3 0.407 4.366 3.960 -0.001 0.000 0.310 186 G C -0.543 174.013 174.900 -0.573 0.000 1.266 186 G CA -0.613 44.181 45.100 -0.510 0.000 0.967 186 G HN 0.736 nan 8.290 nan 0.000 0.493 187 N N 1.637 120.003 118.700 -0.556 0.000 2.514 187 N HA 0.289 5.028 4.740 -0.001 0.000 0.277 187 N C -0.241 175.095 175.510 -0.290 0.000 1.126 187 N CA -0.344 52.452 53.050 -0.422 0.000 0.978 187 N CB 1.028 39.174 38.487 -0.568 0.000 1.106 187 N HN 0.364 nan 8.380 nan 0.000 0.461 188 Q N 1.606 121.296 119.800 -0.183 0.000 2.399 188 Q HA 0.503 4.843 4.340 -0.001 0.000 0.276 188 Q C -2.501 173.489 176.000 -0.016 0.000 1.098 188 Q CA -2.060 53.680 55.803 -0.106 0.000 0.827 188 Q CB 0.978 29.648 28.738 -0.114 0.000 1.386 188 Q HN 0.356 nan 8.270 nan 0.000 0.443 189 P HA -0.079 nan 4.420 nan 0.000 0.269 189 P C -0.454 176.854 177.300 0.014 0.000 1.217 189 P CA -0.118 62.995 63.100 0.022 0.000 0.783 189 P CB 0.299 32.013 31.700 0.023 0.000 0.898 190 D N 1.542 121.953 120.400 0.018 0.000 2.772 190 D HA -0.164 4.476 4.640 -0.001 0.000 0.227 190 D C 0.158 176.467 176.300 0.015 0.000 1.114 190 D CA 1.161 55.170 54.000 0.015 0.000 0.832 190 D CB -0.123 40.687 40.800 0.016 0.000 1.154 190 D HN 0.368 nan 8.370 nan 0.000 0.514 191 Q N 1.156 120.966 119.800 0.015 0.000 2.489 191 Q HA -0.251 4.088 4.340 -0.001 0.000 0.259 191 Q C -0.037 175.978 176.000 0.025 0.000 0.934 191 Q CA 1.239 57.054 55.803 0.020 0.000 1.131 191 Q CB -1.129 27.622 28.738 0.021 0.000 1.472 191 Q HN 0.768 nan 8.270 nan 0.000 0.560 192 E N -0.575 119.637 120.200 0.021 0.000 2.583 192 E HA 0.160 4.509 4.350 -0.001 0.000 0.213 192 E C 1.245 177.863 176.600 0.029 0.000 0.989 192 E CA -0.149 56.268 56.400 0.029 0.000 0.991 192 E CB 0.247 29.961 29.700 0.023 0.000 1.040 192 E HN 0.402 nan 8.360 nan 0.000 0.481 193 M N 0.883 120.495 119.600 0.020 0.000 2.099 193 M HA -0.175 4.304 4.480 -0.001 0.000 0.262 193 M C 2.187 178.527 176.300 0.066 0.000 1.067 193 M CA 1.750 57.062 55.300 0.021 0.000 1.124 193 M CB 0.128 32.731 32.600 0.005 0.000 1.353 193 M HN 0.036 nan 8.290 nan 0.000 0.410 194 E N 0.173 120.415 120.200 0.070 0.000 2.038 194 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 194 E C 1.785 178.456 176.600 0.118 0.000 1.000 194 E CA 2.438 58.893 56.400 0.090 0.000 0.803 194 E CB -0.111 29.633 29.700 0.073 0.000 0.750 194 E HN 0.670 nan 8.360 nan 0.000 0.448 195 S N 0.170 115.936 115.700 0.110 0.000 2.406 195 S HA -0.004 4.465 4.470 -0.001 0.000 0.228 195 S C 2.201 176.917 174.600 0.193 0.000 1.020 195 S CA 0.761 59.043 58.200 0.135 0.000 0.965 195 S CB -0.223 63.041 63.200 0.107 0.000 0.798 195 S HN 0.416 nan 8.310 nan 0.000 0.488 196 A N 2.540 125.467 122.820 0.178 0.000 1.902 196 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 196 A C 2.558 180.385 177.584 0.405 0.000 1.181 196 A CA 2.149 54.333 52.037 0.246 0.000 0.623 196 A CB -1.262 17.831 19.000 0.155 0.000 0.818 196 A HN 0.815 nan 8.150 nan 0.000 0.443 197 S N -0.643 115.255 115.700 0.330 0.000 2.387 197 S HA -0.101 4.368 4.470 -0.001 0.000 0.226 197 S C 1.634 176.461 174.600 0.378 0.000 1.026 197 S CA 1.078 59.512 58.200 0.389 0.000 0.972 197 S CB -0.353 62.987 63.200 0.234 0.000 0.814 197 S HN 0.509 nan 8.310 nan 0.000 0.477 198 E N 0.725 121.086 120.200 0.268 0.000 2.118 198 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 198 E C 1.417 178.130 176.600 0.187 0.000 0.992 198 E CA 0.910 57.429 56.400 0.200 0.000 0.804 198 E CB -0.450 29.335 29.700 0.142 0.000 0.741 198 E HN 0.825 nan 8.360 nan 0.000 0.458 199 W N 0.738 122.054 121.300 0.026 0.000 2.304 199 W HA -0.314 4.346 4.660 -0.001 0.000 0.315 199 W C 1.888 178.259 176.519 -0.246 0.000 1.233 199 W CA 2.063 59.333 57.345 -0.125 0.000 1.261 199 W CB -0.517 28.824 29.460 -0.198 0.000 1.150 199 W HN 0.124 nan 8.180 nan 0.000 0.494 200 Y N -0.289 120.165 120.300 0.257 0.000 2.220 200 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 200 Y C 2.468 178.298 175.900 -0.116 0.000 1.129 200 Y CA 1.686 59.732 58.100 -0.090 0.000 1.161 200 Y CB -1.030 37.404 38.460 -0.044 0.000 0.997 200 Y HN -0.115 nan 8.280 nan 0.000 0.522 201 L N 0.037 121.379 121.223 0.198 0.000 1.989 201 L HA -0.264 4.075 4.340 -0.001 0.000 0.211 201 L C 2.246 179.150 176.870 0.056 0.000 1.071 201 L CA 1.809 56.750 54.840 0.168 0.000 0.749 201 L CB -0.674 41.486 42.059 0.169 0.000 0.890 201 L HN 0.197 nan 8.230 nan 0.000 0.431 202 K N -0.218 120.163 120.400 -0.031 0.000 2.007 202 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 202 K C 1.956 178.438 176.600 -0.197 0.000 1.047 202 K CA 1.208 57.440 56.287 -0.091 0.000 0.937 202 K CB -0.181 32.260 32.500 -0.098 0.000 0.718 202 K HN 0.266 nan 8.250 nan 0.000 0.438 203 N N 0.750 119.192 118.700 -0.431 0.000 2.300 203 N HA -0.041 4.698 4.740 -0.001 0.000 0.179 203 N C 1.567 176.833 175.510 -0.407 0.000 1.016 203 N CA 0.990 53.699 53.050 -0.569 0.000 0.876 203 N CB 0.189 37.976 38.487 -1.168 0.000 0.979 203 N HN 0.142 nan 8.380 nan 0.000 0.432 204 L N 0.073 121.064 121.223 -0.386 0.000 2.731 204 L HA 0.215 4.554 4.340 -0.001 0.000 0.240 204 L C -0.132 176.844 176.870 0.176 0.000 1.120 204 L CA 0.095 54.847 54.840 -0.147 0.000 0.913 204 L CB 0.176 41.874 42.059 -0.602 0.000 1.213 204 L HN 0.004 nan 8.230 nan 0.000 0.515 205 Q N -0.314 119.571 119.800 0.141 0.000 2.493 205 Q HA -0.187 4.152 4.340 -0.001 0.000 0.278 205 Q C -0.480 175.794 176.000 0.458 0.000 1.216 205 Q CA 0.275 56.234 55.803 0.259 0.000 0.875 205 Q CB -1.490 27.382 28.738 0.224 0.000 1.262 205 Q HN 0.201 nan 8.270 nan 0.000 0.468 206 F N 0.979 120.994 119.950 0.109 0.000 2.375 206 F HA 0.386 4.912 4.527 -0.002 0.000 0.313 206 F C 1.482 177.387 175.800 0.175 0.000 1.176 206 F CA -0.367 57.685 58.000 0.087 0.000 1.142 206 F CB 0.520 39.527 39.000 0.011 0.000 1.275 206 F HN 0.152 nan 8.300 nan 0.000 0.544 207 H N -0.653 118.553 119.070 0.227 0.000 2.907 207 H HA 0.392 4.947 4.556 -0.001 0.000 0.361 207 H C -0.719 174.715 175.328 0.177 0.000 1.194 207 H CA -1.303 54.846 56.048 0.168 0.000 1.152 207 H CB 1.003 30.824 29.762 0.099 0.000 1.867 207 H HN 0.565 nan 8.280 nan 0.000 0.561 208 R N 1.584 122.216 120.500 0.221 0.000 2.345 208 R HA 0.079 4.418 4.340 -0.001 0.000 0.331 208 R C -1.082 175.343 176.300 0.209 0.000 1.067 208 R CA -0.336 55.877 56.100 0.187 0.000 0.962 208 R CB -0.503 29.863 30.300 0.110 0.000 0.987 208 R HN 0.465 nan 8.270 nan 0.000 0.451 209 F N 8.687 128.722 119.950 0.141 0.000 2.375 209 F HA 0.344 4.870 4.527 -0.002 0.000 0.362 209 F C -0.803 175.289 175.800 0.486 0.000 1.129 209 F CA -0.104 58.003 58.000 0.177 0.000 1.154 209 F CB 0.259 39.323 39.000 0.107 0.000 1.205 209 F HN 0.617 nan 8.300 nan 0.000 0.513 225 R N 2.497 122.949 120.500 -0.080 0.000 2.621 225 R HA 0.872 5.211 4.340 -0.001 0.000 0.292 225 R C -1.348 174.891 176.300 -0.102 0.000 0.969 225 R CA -0.415 55.641 56.100 -0.074 0.000 0.887 225 R CB 2.086 32.369 30.300 -0.028 0.000 1.180 225 R HN 0.744 nan 8.270 nan 0.000 0.450 226 S N 3.905 119.529 115.700 -0.126 0.000 2.549 226 S HA 0.616 5.086 4.470 -0.001 0.000 0.280 226 S C -1.452 173.069 174.600 -0.132 0.000 1.109 226 S CA -0.748 57.341 58.200 -0.185 0.000 0.905 226 S CB 1.406 64.414 63.200 -0.320 0.000 1.081 226 S HN 0.526 nan 8.310 nan 0.000 0.477 227 I N 4.329 124.831 120.570 -0.114 0.000 2.571 227 I HA 0.500 4.669 4.170 -0.001 0.000 0.289 227 I C -1.601 174.480 176.117 -0.060 0.000 1.115 227 I CA -0.678 60.643 61.300 0.036 0.000 1.045 227 I CB 1.800 39.902 38.000 0.170 0.000 1.238 227 I HN 0.477 nan 8.210 nan 0.000 0.424 228 V N 7.638 127.518 119.914 -0.057 0.000 2.370 228 V HA 0.407 4.526 4.120 -0.001 0.000 0.279 228 V C 0.278 176.485 176.094 0.188 0.000 1.029 228 V CA -0.620 61.654 62.300 -0.042 0.000 0.870 228 V CB 1.380 33.124 31.823 -0.133 0.000 0.984 228 V HN 0.523 nan 8.190 nan 0.000 0.451 229 V N 2.154 122.110 119.914 0.070 0.000 2.713 229 V HA 1.050 5.169 4.120 -0.001 0.000 0.307 229 V C 0.040 176.105 176.094 -0.048 0.000 1.052 229 V CA -0.585 61.768 62.300 0.088 0.000 0.967 229 V CB 1.468 33.384 31.823 0.155 0.000 1.019 229 V HN 1.159 nan 8.190 nan 0.000 0.459 230 A N 2.960 125.604 122.820 -0.294 0.000 2.549 230 A HA 0.708 5.027 4.320 -0.001 0.000 0.297 230 A C -0.266 176.593 177.584 -1.209 0.000 1.061 230 A CA -0.788 50.839 52.037 -0.685 0.000 0.690 230 A CB 1.362 20.070 19.000 -0.485 0.000 1.287 230 A HN 1.258 nan 8.150 nan 0.000 0.402 231 N N 0.850 118.592 118.700 -1.597 0.000 2.297 231 N HA -0.060 4.679 4.740 -0.001 0.000 0.232 231 N C 0.786 176.119 175.510 -0.295 0.000 1.311 231 N CA 0.225 52.553 53.050 -1.203 0.000 0.897 231 N CB -0.006 37.965 38.487 -0.861 0.000 1.137 231 N HN 0.724 nan 8.380 nan 0.000 0.449 232 Y N 0.351 120.629 120.300 -0.037 0.000 2.081 232 Y HA -0.240 4.309 4.550 -0.001 0.000 0.280 232 Y C 1.555 177.527 175.900 0.121 0.000 1.163 232 Y CA 2.320 60.509 58.100 0.148 0.000 1.135 232 Y CB -0.079 38.429 38.460 0.081 0.000 0.970 232 Y HN 0.691 nan 8.280 nan 0.000 0.498 233 E N 0.136 120.381 120.200 0.075 0.000 2.502 233 E HA -0.027 4.323 4.350 -0.001 0.000 0.194 233 E C 0.182 176.742 176.600 -0.066 0.000 1.062 233 E CA 0.855 57.254 56.400 -0.002 0.000 0.867 233 E CB -0.012 29.724 29.700 0.059 0.000 0.888 233 E HN 0.451 nan 8.360 nan 0.000 0.510 234 E N -0.986 119.139 120.200 -0.124 0.000 2.957 234 E HA -0.227 4.122 4.350 -0.001 0.000 0.287 234 E C 0.615 177.094 176.600 -0.201 0.000 0.976 234 E CA 0.568 56.851 56.400 -0.194 0.000 0.907 234 E CB -1.827 27.813 29.700 -0.100 0.000 1.456 234 E HN 0.404 nan 8.360 nan 0.000 0.421 235 S N -0.632 114.964 115.700 -0.173 0.000 2.470 235 S HA 0.107 4.576 4.470 -0.001 0.000 0.225 235 S C 0.845 175.343 174.600 -0.169 0.000 1.006 235 S CA 0.110 58.243 58.200 -0.112 0.000 0.934 235 S CB 0.328 63.500 63.200 -0.046 0.000 0.778 235 S HN 0.296 nan 8.310 nan 0.000 0.517 236 I N 1.786 122.147 120.570 -0.349 0.000 2.362 236 I HA 0.473 4.642 4.170 -0.001 0.000 0.289 236 I C -0.829 175.096 176.117 -0.321 0.000 0.994 236 I CA -0.674 60.330 61.300 -0.493 0.000 1.158 236 I CB 1.767 39.281 38.000 -0.810 0.000 1.315 236 I HN -0.106 nan 8.210 nan 0.000 0.451 237 K N 6.969 127.367 120.400 -0.004 0.000 2.323 237 K HA 0.637 4.956 4.320 -0.001 0.000 0.259 237 K C -0.882 175.824 176.600 0.176 0.000 0.947 237 K CA -0.344 55.962 56.287 0.032 0.000 0.819 237 K CB 1.615 34.172 32.500 0.095 0.000 1.109 237 K HN 0.400 nan 8.250 nan 0.000 0.429 238 M N 4.673 124.292 119.600 0.032 0.000 1.960 238 M HA 0.284 4.763 4.480 -0.001 0.000 0.271 238 M C -2.595 173.627 176.300 -0.129 0.000 0.862 238 M CA -2.201 53.104 55.300 0.008 0.000 0.854 238 M CB 1.220 33.784 32.600 -0.061 0.000 1.575 238 M HN 0.147 nan 8.290 nan 0.000 0.375 239 P HA 0.213 nan 4.420 nan 0.000 0.268 239 P C -0.680 176.478 177.300 -0.237 0.000 1.204 239 P CA 0.022 62.925 63.100 -0.328 0.000 0.768 239 P CB 0.660 32.055 31.700 -0.508 0.000 0.842 240 I N 3.199 123.647 120.570 -0.203 0.000 2.418 240 I HA 0.338 4.507 4.170 -0.001 0.000 0.287 240 I C 0.009 176.020 176.117 -0.178 0.000 1.008 240 I CA -0.622 60.569 61.300 -0.181 0.000 1.104 240 I CB 1.421 39.376 38.000 -0.075 0.000 1.264 240 I HN 0.241 nan 8.210 nan 0.000 0.438 241 N N 5.167 123.745 118.700 -0.202 0.000 2.384 241 N HA 0.551 5.290 4.740 -0.001 0.000 0.301 241 N C -0.522 174.918 175.510 -0.117 0.000 1.133 241 N CA -0.625 52.332 53.050 -0.156 0.000 0.853 241 N CB 2.286 40.681 38.487 -0.153 0.000 1.241 241 N HN 0.610 nan 8.380 nan 0.000 0.502 242 E N -0.425 119.731 120.200 -0.073 0.000 2.369 242 E HA 0.628 4.977 4.350 -0.001 0.000 0.270 242 E C -2.938 173.650 176.600 -0.020 0.000 0.909 242 E CA -2.125 54.251 56.400 -0.039 0.000 0.775 242 E CB 1.823 31.510 29.700 -0.021 0.000 1.270 242 E HN 0.118 nan 8.360 nan 0.000 0.445 243 P HA 0.102 nan 4.420 nan 0.000 0.268 243 P C -1.005 176.301 177.300 0.011 0.000 1.208 243 P CA 0.123 63.234 63.100 0.019 0.000 0.777 243 P CB 0.790 32.509 31.700 0.031 0.000 0.875 251 Q N 2.725 122.585 119.800 0.099 0.000 2.061 251 Q HA -0.128 4.211 4.340 -0.001 0.000 0.204 251 Q C 1.879 177.977 176.000 0.162 0.000 0.984 251 Q CA 2.265 58.140 55.803 0.119 0.000 0.846 251 Q CB -0.182 28.628 28.738 0.120 0.000 0.902 251 Q HN 0.821 nan 8.270 nan 0.000 0.421 252 I N 0.384 121.036 120.570 0.138 0.000 2.163 252 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 252 I C 2.363 178.587 176.117 0.178 0.000 1.085 252 I CA 1.461 62.841 61.300 0.134 0.000 1.347 252 I CB -1.527 36.510 38.000 0.062 0.000 1.044 252 I HN 0.259 nan 8.210 nan 0.000 0.408 253 Q N 1.490 121.367 119.800 0.129 0.000 2.079 253 Q HA -0.223 4.116 4.340 -0.001 0.000 0.200 253 Q C 2.203 178.284 176.000 0.135 0.000 0.974 253 Q CA 1.991 57.860 55.803 0.111 0.000 0.840 253 Q CB -0.335 28.446 28.738 0.072 0.000 0.898 253 Q HN 0.596 nan 8.270 nan 0.000 0.430 254 E N -1.232 119.066 120.200 0.163 0.000 2.070 254 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 254 E C 1.809 178.579 176.600 0.284 0.000 1.004 254 E CA 1.366 57.902 56.400 0.227 0.000 0.805 254 E CB -0.460 29.363 29.700 0.206 0.000 0.744 254 E HN 0.557 nan 8.360 nan 0.000 0.451 255 Y N 1.039 121.436 120.300 0.162 0.000 2.040 255 Y HA -0.342 4.207 4.550 -0.002 0.000 0.275 255 Y C 2.207 178.188 175.900 0.136 0.000 1.171 255 Y CA 2.257 60.451 58.100 0.156 0.000 1.123 255 Y CB -0.613 37.918 38.460 0.118 0.000 0.963 255 Y HN -0.055 nan 8.280 nan 0.000 0.493 256 V N 0.845 120.891 119.914 0.219 0.000 2.287 256 V HA -0.360 3.759 4.120 -0.001 0.000 0.248 256 V C 2.125 178.195 176.094 -0.039 0.000 1.053 256 V CA 2.196 64.552 62.300 0.092 0.000 1.027 256 V CB -0.827 31.067 31.823 0.120 0.000 0.646 256 V HN 0.469 nan 8.190 nan 0.000 0.447 257 D N -0.783 119.593 120.400 -0.039 0.000 2.106 257 D HA -0.215 4.425 4.640 -0.001 0.000 0.191 257 D C 2.028 178.146 176.300 -0.303 0.000 0.997 257 D CA 1.928 55.821 54.000 -0.178 0.000 0.834 257 D CB -0.390 40.279 40.800 -0.218 0.000 0.956 257 D HN 0.594 nan 8.370 nan 0.000 0.448 258 Y N 0.419 120.644 120.300 -0.125 0.000 2.457 258 Y HA 0.028 4.577 4.550 -0.001 0.000 0.292 258 Y C 2.183 177.954 175.900 -0.215 0.000 1.125 258 Y CA 0.548 58.559 58.100 -0.147 0.000 1.254 258 Y CB -0.093 38.295 38.460 -0.120 0.000 1.012 258 Y HN 0.013 nan 8.280 nan 0.000 0.555 259 N N -0.308 118.258 118.700 -0.224 0.000 2.415 259 N HA -0.023 4.716 4.740 -0.001 0.000 0.176 259 N C 1.097 176.515 175.510 -0.152 0.000 1.042 259 N CA 0.802 53.715 53.050 -0.229 0.000 0.902 259 N CB 0.126 38.306 38.487 -0.512 0.000 0.986 259 N HN 0.391 nan 8.380 nan 0.000 0.447 260 G N 0.341 109.045 108.800 -0.160 0.000 2.246 260 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.273 260 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.273 260 G C 0.300 175.143 174.900 -0.095 0.000 1.055 260 G CA 0.564 45.569 45.100 -0.158 0.000 0.851 260 G HN 0.803 nan 8.290 nan 0.000 0.500 261 G N -1.730 107.057 108.800 -0.021 0.000 2.334 261 G HA2 0.598 4.557 3.960 -0.001 0.000 0.315 261 G HA3 0.598 4.557 3.960 -0.001 0.000 0.315 261 G C 0.103 175.086 174.900 0.138 0.000 1.284 261 G CA 0.713 45.842 45.100 0.048 0.000 0.985 261 G HN 2.096 nan 8.290 nan 0.000 0.504 262 A N -0.867 122.037 122.820 0.140 0.000 2.386 262 A HA 0.972 5.292 4.320 -0.001 0.000 0.248 262 A C 1.014 178.738 177.584 0.233 0.000 1.082 262 A CA 1.378 53.502 52.037 0.144 0.000 0.789 262 A CB 0.698 19.728 19.000 0.050 0.000 1.025 262 A HN 2.676 nan 8.150 nan 0.000 0.490 263 G N -1.208 107.714 108.800 0.203 0.000 2.340 263 G HA2 0.466 4.425 3.960 -0.001 0.000 0.299 263 G HA3 0.466 4.425 3.960 -0.001 0.000 0.299 263 G C -1.198 173.738 174.900 0.059 0.000 1.291 263 G CA -0.260 44.982 45.100 0.238 0.000 0.841 263 G HN 1.073 nan 8.290 nan 0.000 0.500 264 V N 1.610 121.564 119.914 0.067 0.000 2.479 264 V HA 0.157 4.276 4.120 -0.001 0.000 0.281 264 V C 1.545 177.530 176.094 -0.182 0.000 1.031 264 V CA 0.739 62.985 62.300 -0.090 0.000 1.038 264 V CB 1.169 32.918 31.823 -0.124 0.000 0.981 264 V HN 0.853 nan 8.190 nan 0.000 0.478 265 Q N 4.219 123.764 119.800 -0.425 0.000 2.107 265 Q HA 0.027 4.366 4.340 -0.001 0.000 0.195 265 Q C 0.527 176.288 176.000 -0.398 0.000 0.964 265 Q CA 0.811 56.328 55.803 -0.477 0.000 0.833 265 Q CB 0.371 28.803 28.738 -0.511 0.000 0.910 265 Q HN 0.951 nan 8.270 nan 0.000 0.465 266 H N -2.110 116.670 119.070 -0.484 0.000 2.961 266 H HA 0.462 5.017 4.556 -0.001 0.000 0.371 266 H C -1.367 173.836 175.328 -0.208 0.000 1.190 266 H CA -0.952 54.788 56.048 -0.513 0.000 1.138 266 H CB 0.969 30.188 29.762 -0.905 0.000 1.816 266 H HN 0.082 nan 8.280 nan 0.000 0.551 267 I N 1.966 122.543 120.570 0.013 0.000 2.378 267 I HA 0.458 4.627 4.170 -0.001 0.000 0.291 267 I C 0.050 176.230 176.117 0.104 0.000 0.992 267 I CA -0.849 60.452 61.300 0.003 0.000 1.154 267 I CB 1.688 39.720 38.000 0.053 0.000 1.315 267 I HN 0.704 nan 8.210 nan 0.000 0.448 268 A N 8.095 130.866 122.820 -0.081 0.000 2.260 268 A HA 0.782 5.102 4.320 -0.001 0.000 0.314 268 A C -0.642 176.884 177.584 -0.097 0.000 1.257 268 A CA -0.429 51.512 52.037 -0.159 0.000 0.871 268 A CB 0.390 18.936 19.000 -0.756 0.000 1.166 268 A HN 0.696 nan 8.150 nan 0.000 0.522 269 L N 2.616 123.838 121.223 -0.003 0.000 2.322 269 L HA 0.586 4.925 4.340 -0.001 0.000 0.281 269 L C 0.474 177.334 176.870 -0.017 0.000 1.014 269 L CA -0.557 54.288 54.840 0.008 0.000 0.815 269 L CB 1.609 43.700 42.059 0.054 0.000 1.247 269 L HN 0.834 nan 8.230 nan 0.000 0.421 270 R N 1.305 121.790 120.500 -0.024 0.000 2.428 270 R HA 0.548 4.887 4.340 -0.001 0.000 0.294 270 R C -0.586 175.688 176.300 -0.043 0.000 1.000 270 R CA -0.204 55.879 56.100 -0.028 0.000 0.960 270 R CB 1.748 32.037 30.300 -0.017 0.000 1.076 270 R HN 0.658 nan 8.270 nan 0.000 0.475 271 T N 0.945 115.471 114.554 -0.046 0.000 2.908 271 T HA 0.229 4.578 4.350 -0.001 0.000 0.290 271 T C 0.205 174.874 174.700 -0.052 0.000 1.034 271 T CA -0.692 61.377 62.100 -0.053 0.000 1.010 271 T CB 1.563 70.399 68.868 -0.054 0.000 1.068 271 T HN 0.645 nan 8.240 nan 0.000 0.481 272 E N 1.685 121.856 120.200 -0.049 0.000 2.479 272 E HA 0.125 4.475 4.350 -0.001 0.000 0.193 272 E C -0.339 176.253 176.600 -0.014 0.000 1.049 272 E CA 0.296 56.671 56.400 -0.041 0.000 0.870 272 E CB 0.384 30.062 29.700 -0.036 0.000 0.944 272 E HN 0.614 nan 8.360 nan 0.000 0.492 273 D N 0.259 120.644 120.400 -0.025 0.000 2.319 273 D HA 0.093 4.732 4.640 -0.001 0.000 0.237 273 D C 0.186 176.459 176.300 -0.046 0.000 1.353 273 D CA -0.286 53.702 54.000 -0.020 0.000 0.992 273 D CB 0.242 41.020 40.800 -0.036 0.000 1.368 273 D HN -0.052 nan 8.370 nan 0.000 0.564 274 I N 3.358 123.913 120.570 -0.026 0.000 2.500 274 I HA -0.028 4.141 4.170 -0.001 0.000 0.252 274 I C 1.668 177.737 176.117 -0.081 0.000 1.142 274 I CA 0.457 61.727 61.300 -0.051 0.000 1.451 274 I CB 0.227 38.210 38.000 -0.029 0.000 1.093 274 I HN 0.433 nan 8.210 nan 0.000 0.430 275 I N 0.547 121.077 120.570 -0.066 0.000 2.127 275 I HA -0.334 3.836 4.170 -0.001 0.000 0.241 275 I C 2.366 178.404 176.117 -0.131 0.000 1.075 275 I CA 1.999 63.247 61.300 -0.087 0.000 1.334 275 I CB -0.735 37.227 38.000 -0.063 0.000 1.040 275 I HN 0.206 nan 8.210 nan 0.000 0.405 276 T N -0.202 114.253 114.554 -0.165 0.000 2.746 276 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 276 T C 1.894 176.387 174.700 -0.344 0.000 1.039 276 T CA 1.942 63.855 62.100 -0.311 0.000 1.142 276 T CB -0.407 68.277 68.868 -0.306 0.000 0.866 276 T HN 0.372 nan 8.240 nan 0.000 0.444 277 T N 2.472 116.913 114.554 -0.189 0.000 2.684 277 T HA -0.052 4.297 4.350 -0.001 0.000 0.267 277 T C 1.886 176.552 174.700 -0.058 0.000 1.036 277 T CA 0.910 62.946 62.100 -0.107 0.000 1.148 277 T CB -0.257 68.566 68.868 -0.074 0.000 0.863 277 T HN 0.201 nan 8.240 nan 0.000 0.436 278 I N 0.969 121.475 120.570 -0.106 0.000 2.353 278 I HA 0.020 4.189 4.170 -0.001 0.000 0.248 278 I C 2.461 178.547 176.117 -0.051 0.000 1.119 278 I CA 1.028 62.242 61.300 -0.142 0.000 1.417 278 I CB -1.090 36.724 38.000 -0.309 0.000 1.078 278 I HN 0.185 nan 8.210 nan 0.000 0.421 279 R N -0.099 120.370 120.500 -0.051 0.000 2.091 279 R HA -0.166 4.173 4.340 -0.001 0.000 0.238 279 R C 2.289 178.690 176.300 0.168 0.000 1.136 279 R CA 1.467 57.584 56.100 0.028 0.000 0.959 279 R CB -0.348 29.948 30.300 -0.008 0.000 0.856 279 R HN 0.536 nan 8.270 nan 0.000 0.437 280 H N -0.371 118.698 119.070 -0.002 0.000 2.403 280 H HA -0.007 4.548 4.556 -0.002 0.000 0.298 280 H C 2.166 177.509 175.328 0.024 0.000 1.059 280 H CA 0.725 56.774 56.048 0.002 0.000 1.363 280 H CB 0.175 29.928 29.762 -0.014 0.000 1.410 280 H HN 0.117 nan 8.280 nan 0.000 0.528 281 L N 0.407 121.741 121.223 0.186 0.000 2.046 281 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 281 L C 2.594 179.580 176.870 0.192 0.000 1.077 281 L CA 1.151 56.102 54.840 0.186 0.000 0.747 281 L CB -0.234 42.009 42.059 0.308 0.000 0.896 281 L HN 0.210 nan 8.230 nan 0.000 0.432 282 R N -0.108 120.530 120.500 0.230 0.000 2.081 282 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 282 R C 2.153 178.513 176.300 0.099 0.000 1.131 282 R CA 1.349 57.565 56.100 0.193 0.000 0.960 282 R CB -0.238 30.163 30.300 0.168 0.000 0.856 282 R HN 0.431 nan 8.270 nan 0.000 0.436 283 E N 0.186 120.435 120.200 0.080 0.000 2.153 283 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 283 E C 1.908 178.510 176.600 0.003 0.000 0.988 283 E CA 1.015 57.434 56.400 0.032 0.000 0.811 283 E CB 0.045 29.751 29.700 0.010 0.000 0.746 283 E HN 0.247 nan 8.360 nan 0.000 0.466 284 R N -1.054 119.448 120.500 0.003 0.000 2.276 284 R HA 0.017 4.356 4.340 -0.001 0.000 0.203 284 R C 1.228 177.503 176.300 -0.041 0.000 1.017 284 R CA 0.654 56.736 56.100 -0.031 0.000 1.010 284 R CB 0.446 30.721 30.300 -0.041 0.000 0.900 284 R HN 0.275 nan 8.270 nan 0.000 0.469 285 G N 0.125 108.917 108.800 -0.014 0.000 2.192 285 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.193 285 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.193 285 G C -0.010 174.864 174.900 -0.043 0.000 0.999 285 G CA -0.193 44.894 45.100 -0.021 0.000 0.659 285 G HN 0.135 nan 8.290 nan 0.000 0.503 286 M N 2.427 121.991 119.600 -0.060 0.000 2.239 286 M HA 0.506 4.985 4.480 -0.001 0.000 0.348 286 M C 0.456 176.610 176.300 -0.244 0.000 1.239 286 M CA -0.187 55.008 55.300 -0.176 0.000 1.114 286 M CB 0.022 32.502 32.600 -0.200 0.000 1.641 286 M HN 0.328 nan 8.290 nan 0.000 0.453 287 E N 3.887 123.882 120.200 -0.340 0.000 2.191 287 E HA 0.565 4.914 4.350 -0.001 0.000 0.274 287 E C -1.325 174.952 176.600 -0.539 0.000 0.948 287 E CA -0.544 55.700 56.400 -0.261 0.000 0.802 287 E CB 1.215 30.857 29.700 -0.096 0.000 1.137 287 E HN 0.540 nan 8.360 nan 0.000 0.397 288 F N 0.486 120.462 119.950 0.043 0.000 2.613 288 F HA 0.396 4.922 4.527 -0.002 0.000 0.342 288 F C 0.279 176.096 175.800 0.029 0.000 1.066 288 F CA -1.183 56.847 58.000 0.050 0.000 1.002 288 F CB 0.816 39.843 39.000 0.046 0.000 1.319 288 F HN 0.176 nan 8.300 nan 0.000 0.495 289 L N 1.557 122.915 121.223 0.225 0.000 2.464 289 L HA 0.421 4.760 4.340 -0.001 0.000 0.264 289 L C 0.304 177.222 176.870 0.079 0.000 1.199 289 L CA -0.798 54.094 54.840 0.086 0.000 0.818 289 L CB 0.317 42.392 42.059 0.027 0.000 1.102 289 L HN 0.692 nan 8.230 nan 0.000 0.473 290 A N 2.324 125.158 122.820 0.024 0.000 2.363 290 A HA 0.559 4.878 4.320 -0.001 0.000 0.270 290 A C -0.435 177.146 177.584 -0.006 0.000 1.121 290 A CA -0.348 51.702 52.037 0.023 0.000 0.800 290 A CB 0.553 19.559 19.000 0.009 0.000 1.052 290 A HN 0.407 nan 8.150 nan 0.000 0.493 291 V N 4.972 124.897 119.914 0.017 0.000 2.487 291 V HA 0.416 4.535 4.120 -0.001 0.000 0.298 291 V C -2.164 173.967 176.094 0.061 0.000 1.028 291 V CA -1.356 60.928 62.300 -0.026 0.000 0.860 291 V CB 1.563 33.338 31.823 -0.080 0.000 0.991 291 V HN 0.912 nan 8.190 nan 0.000 0.427 292 P HA 0.163 nan 4.420 nan 0.000 0.271 292 P C 0.903 178.301 177.300 0.164 0.000 1.218 292 P CA -0.170 62.981 63.100 0.084 0.000 0.780 292 P CB 1.086 32.817 31.700 0.052 0.000 0.901 293 S N 0.767 116.576 115.700 0.183 0.000 2.442 293 S HA -0.158 4.311 4.470 -0.001 0.000 0.236 293 S C 1.756 176.486 174.600 0.216 0.000 1.007 293 S CA 1.181 59.540 58.200 0.264 0.000 0.965 293 S CB -1.230 62.070 63.200 0.166 0.000 0.773 293 S HN 0.582 nan 8.310 nan 0.000 0.504 294 S N 0.687 116.463 115.700 0.126 0.000 2.419 294 S HA -0.188 4.281 4.470 -0.001 0.000 0.233 294 S C 1.599 176.226 174.600 0.045 0.000 1.016 294 S CA 0.802 59.048 58.200 0.077 0.000 0.974 294 S CB -1.155 62.075 63.200 0.050 0.000 0.786 294 S HN 0.648 nan 8.310 nan 0.000 0.492 295 Y N 1.942 122.178 120.300 -0.108 0.000 2.081 295 Y HA -0.299 4.250 4.550 -0.001 0.000 0.280 295 Y C 2.056 177.764 175.900 -0.321 0.000 1.163 295 Y CA 1.941 59.882 58.100 -0.265 0.000 1.135 295 Y CB -0.796 37.399 38.460 -0.442 0.000 0.970 295 Y HN 0.275 nan 8.280 nan 0.000 0.498 296 Y N -0.412 119.971 120.300 0.137 0.000 2.181 296 Y HA -0.218 4.330 4.550 -0.002 0.000 0.288 296 Y C 2.817 178.690 175.900 -0.045 0.000 1.146 296 Y CA 1.609 59.725 58.100 0.027 0.000 1.164 296 Y CB -0.620 37.897 38.460 0.095 0.000 0.982 296 Y HN 0.014 nan 8.280 nan 0.000 0.515 297 R N 0.618 121.177 120.500 0.099 0.000 2.115 297 R HA -0.224 4.115 4.340 -0.001 0.000 0.239 297 R C 2.104 178.386 176.300 -0.029 0.000 1.133 297 R CA 2.157 58.278 56.100 0.034 0.000 0.935 297 R CB -0.644 29.677 30.300 0.035 0.000 0.853 297 R HN 0.336 nan 8.270 nan 0.000 0.433 298 L N 0.318 121.491 121.223 -0.082 0.000 2.012 298 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 298 L C 2.562 179.346 176.870 -0.143 0.000 1.073 298 L CA 0.912 55.686 54.840 -0.111 0.000 0.748 298 L CB -0.633 41.342 42.059 -0.140 0.000 0.891 298 L HN 0.299 nan 8.230 nan 0.000 0.431 299 L N 0.155 121.223 121.223 -0.259 0.000 2.012 299 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 299 L C 2.821 179.634 176.870 -0.095 0.000 1.073 299 L CA 1.728 56.436 54.840 -0.220 0.000 0.748 299 L CB -0.473 41.384 42.059 -0.336 0.000 0.891 299 L HN 0.100 nan 8.230 nan 0.000 0.431 300 R N -0.210 120.257 120.500 -0.056 0.000 2.083 300 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 300 R C 2.098 178.368 176.300 -0.050 0.000 1.137 300 R CA 1.871 57.946 56.100 -0.042 0.000 0.951 300 R CB -0.574 29.719 30.300 -0.011 0.000 0.851 300 R HN 0.690 nan 8.270 nan 0.000 0.434 301 E N 0.449 120.626 120.200 -0.039 0.000 2.107 301 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 301 E C 1.471 178.056 176.600 -0.024 0.000 0.982 301 E CA 0.750 57.132 56.400 -0.030 0.000 0.809 301 E CB -0.247 29.441 29.700 -0.020 0.000 0.756 301 E HN 0.220 nan 8.360 nan 0.000 0.459 302 N N 1.405 120.095 118.700 -0.016 0.000 2.104 302 N HA -0.115 4.624 4.740 -0.001 0.000 0.190 302 N C 1.973 177.481 175.510 -0.004 0.000 1.024 302 N CA 1.015 54.084 53.050 0.031 0.000 0.853 302 N CB -0.282 38.263 38.487 0.096 0.000 1.008 302 N HN 0.239 nan 8.380 nan 0.000 0.424 303 L N 1.051 122.213 121.223 -0.102 0.000 2.141 303 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 303 L C 2.107 178.884 176.870 -0.155 0.000 1.094 303 L CA 0.920 55.619 54.840 -0.235 0.000 0.763 303 L CB -0.262 41.630 42.059 -0.278 0.000 0.908 303 L HN 0.170 nan 8.230 nan 0.000 0.437 304 K N -0.046 120.298 120.400 -0.094 0.000 2.034 304 K HA -0.177 4.143 4.320 -0.001 0.000 0.214 304 K C 1.169 177.737 176.600 -0.053 0.000 1.051 304 K CA 1.913 58.160 56.287 -0.068 0.000 0.931 304 K CB -0.645 31.829 32.500 -0.044 0.000 0.715 304 K HN 0.368 nan 8.250 nan 0.000 0.446 305 T N 0.334 114.868 114.554 -0.034 0.000 4.309 305 T HA 0.222 4.571 4.350 -0.001 0.000 0.242 305 T C -0.303 174.393 174.700 -0.006 0.000 1.142 305 T CA -0.499 61.593 62.100 -0.013 0.000 1.042 305 T CB -0.466 68.404 68.868 0.004 0.000 1.366 305 T HN 0.204 nan 8.240 nan 0.000 0.942 306 S N 0.086 115.767 115.700 -0.032 0.000 2.578 306 S HA 0.406 4.875 4.470 -0.001 0.000 0.272 306 S C 0.539 175.118 174.600 -0.035 0.000 1.145 306 S CA -1.353 56.836 58.200 -0.017 0.000 0.835 306 S CB 1.498 64.692 63.200 -0.010 0.000 1.104 306 S HN 0.245 nan 8.310 nan 0.000 0.458 307 K N 0.218 120.621 120.400 0.005 0.000 2.009 307 K HA -0.087 4.232 4.320 -0.001 0.000 0.210 307 K C 0.773 177.371 176.600 -0.003 0.000 1.049 307 K CA 1.863 58.158 56.287 0.014 0.000 0.929 307 K CB -1.037 31.493 32.500 0.050 0.000 0.714 307 K HN 0.724 nan 8.250 nan 0.000 0.440 308 I N 0.608 121.172 120.570 -0.010 0.000 2.588 308 I HA 0.035 4.204 4.170 -0.001 0.000 0.283 308 I C -0.336 175.698 176.117 -0.139 0.000 1.119 308 I CA 0.081 61.366 61.300 -0.026 0.000 1.419 308 I CB 0.415 38.420 38.000 0.007 0.000 1.394 308 I HN -0.028 nan 8.210 nan 0.000 0.562 309 Q N 4.755 124.481 119.800 -0.123 0.000 2.323 309 Q HA 0.471 4.810 4.340 -0.001 0.000 0.271 309 Q C -1.062 174.761 176.000 -0.295 0.000 1.048 309 Q CA -0.899 54.776 55.803 -0.213 0.000 0.792 309 Q CB 2.549 31.201 28.738 -0.143 0.000 1.280 309 Q HN 0.630 nan 8.270 nan 0.000 0.441 310 V N 3.924 123.548 119.914 -0.484 0.000 2.521 310 V HA 0.008 4.128 4.120 -0.001 0.000 0.286 310 V C 1.503 177.413 176.094 -0.306 0.000 1.034 310 V CA 0.308 62.188 62.300 -0.700 0.000 1.045 310 V CB 0.303 31.737 31.823 -0.648 0.000 0.974 310 V HN 0.655 nan 8.190 nan 0.000 0.480 311 K N 2.514 122.816 120.400 -0.164 0.000 2.103 311 K HA -0.037 4.282 4.320 -0.001 0.000 0.204 311 K C 0.380 176.941 176.600 -0.065 0.000 1.052 311 K CA 0.602 56.842 56.287 -0.079 0.000 0.945 311 K CB 0.142 32.602 32.500 -0.066 0.000 0.722 311 K HN 0.632 nan 8.250 nan 0.000 0.443 312 E N 2.044 122.217 120.200 -0.045 0.000 2.360 312 E HA 0.006 4.355 4.350 -0.001 0.000 0.269 312 E C -0.129 176.440 176.600 -0.051 0.000 1.022 312 E CA -0.155 56.231 56.400 -0.024 0.000 0.887 312 E CB 0.278 29.992 29.700 0.024 0.000 0.990 312 E HN 0.064 nan 8.360 nan 0.000 0.426 313 N N 3.034 121.707 118.700 -0.045 0.000 2.365 313 N HA -0.132 4.607 4.740 -0.001 0.000 0.265 313 N C 0.588 176.064 175.510 -0.057 0.000 1.288 313 N CA -0.012 53.006 53.050 -0.052 0.000 0.869 313 N CB 0.429 38.888 38.487 -0.047 0.000 1.071 313 N HN 0.455 nan 8.380 nan 0.000 0.480 314 M N 3.897 123.461 119.600 -0.061 0.000 2.229 314 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 314 M C 1.375 177.624 176.300 -0.084 0.000 1.063 314 M CA 1.590 56.858 55.300 -0.054 0.000 1.114 314 M CB -0.439 32.135 32.600 -0.044 0.000 1.387 314 M HN 0.640 nan 8.290 nan 0.000 0.420 315 D N -1.159 119.191 120.400 -0.083 0.000 2.117 315 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 315 D C 1.740 177.966 176.300 -0.122 0.000 0.987 315 D CA 1.498 55.438 54.000 -0.100 0.000 0.829 315 D CB 0.201 40.959 40.800 -0.070 0.000 0.961 315 D HN 0.265 nan 8.370 nan 0.000 0.460 316 V N 0.295 120.151 119.914 -0.098 0.000 2.591 316 V HA -0.129 3.990 4.120 -0.001 0.000 0.249 316 V C 2.424 178.449 176.094 -0.115 0.000 1.053 316 V CA 0.809 63.053 62.300 -0.094 0.000 1.068 316 V CB -0.390 31.393 31.823 -0.068 0.000 0.689 316 V HN 0.299 nan 8.190 nan 0.000 0.462 317 L N 0.175 121.335 121.223 -0.105 0.000 1.989 317 L HA -0.253 4.086 4.340 -0.001 0.000 0.211 317 L C 2.647 179.389 176.870 -0.214 0.000 1.071 317 L CA 2.376 57.165 54.840 -0.085 0.000 0.749 317 L CB -0.625 41.438 42.059 0.006 0.000 0.890 317 L HN 0.430 nan 8.230 nan 0.000 0.431 318 E N 0.380 120.295 120.200 -0.475 0.000 2.058 318 E HA -0.314 4.035 4.350 -0.001 0.000 0.194 318 E C 2.097 178.398 176.600 -0.498 0.000 0.997 318 E CA 1.677 57.452 56.400 -1.041 0.000 0.801 318 E CB -0.057 29.046 29.700 -0.996 0.000 0.746 318 E HN 0.450 nan 8.360 nan 0.000 0.450 319 E N -0.193 119.842 120.200 -0.274 0.000 2.097 319 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 319 E C 1.940 178.472 176.600 -0.113 0.000 1.000 319 E CA 1.126 57.434 56.400 -0.152 0.000 0.804 319 E CB -0.004 29.635 29.700 -0.103 0.000 0.740 319 E HN 0.249 nan 8.360 nan 0.000 0.454 320 L N 0.750 121.901 121.223 -0.121 0.000 2.395 320 L HA -0.017 4.323 4.340 -0.001 0.000 0.218 320 L C 0.430 177.243 176.870 -0.096 0.000 1.130 320 L CA 1.061 55.836 54.840 -0.107 0.000 0.826 320 L CB -0.041 41.942 42.059 -0.126 0.000 0.941 320 L HN 0.080 nan 8.230 nan 0.000 0.451 321 K N -0.458 119.915 120.400 -0.044 0.000 3.218 321 K HA -0.148 4.171 4.320 -0.001 0.000 0.276 321 K C -0.198 176.434 176.600 0.053 0.000 1.173 321 K CA 0.500 56.830 56.287 0.073 0.000 0.812 321 K CB -2.634 29.901 32.500 0.058 0.000 1.275 321 K HN 0.262 nan 8.250 nan 0.000 0.504 322 I N 1.385 121.997 120.570 0.069 0.000 2.428 322 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 322 I C 1.112 177.324 176.117 0.159 0.000 1.019 322 I CA -0.771 60.557 61.300 0.046 0.000 1.351 322 I CB 0.638 38.644 38.000 0.009 0.000 1.412 322 I HN -0.026 nan 8.210 nan 0.000 0.513 323 L N 6.396 127.660 121.223 0.068 0.000 2.357 323 L HA 0.545 4.884 4.340 -0.001 0.000 0.273 323 L C -0.454 176.551 176.870 0.226 0.000 1.080 323 L CA -0.793 54.101 54.840 0.090 0.000 0.803 323 L CB 1.426 43.491 42.059 0.010 0.000 1.174 323 L HN 0.284 nan 8.230 nan 0.000 0.443 324 V N 0.850 120.973 119.914 0.350 0.000 2.604 324 V HA 0.486 4.605 4.120 -0.001 0.000 0.305 324 V C -0.859 175.403 176.094 0.280 0.000 1.043 324 V CA -0.537 61.938 62.300 0.290 0.000 0.888 324 V CB 2.082 34.050 31.823 0.241 0.000 0.995 324 V HN 0.694 nan 8.190 nan 0.000 0.429 325 D N 2.644 123.174 120.400 0.217 0.000 2.879 325 D HA 0.553 5.192 4.640 -0.001 0.000 0.236 325 D C -1.534 174.783 176.300 0.029 0.000 1.171 325 D CA -0.281 53.776 54.000 0.094 0.000 0.868 325 D CB 2.232 43.063 40.800 0.052 0.000 1.598 325 D HN 0.530 nan 8.370 nan 0.000 0.497 326 Y N 0.694 120.952 120.300 -0.071 0.000 2.534 326 Y HA 0.610 5.159 4.550 -0.002 0.000 0.345 326 Y C -0.498 175.402 175.900 0.001 0.000 1.031 326 Y CA -0.970 57.095 58.100 -0.059 0.000 1.022 326 Y CB 1.101 39.580 38.460 0.032 0.000 1.292 326 Y HN 0.197 nan 8.280 nan 0.000 0.459 327 D N 0.442 120.973 120.400 0.220 0.000 2.494 327 D HA 0.207 4.846 4.640 -0.001 0.000 0.256 327 D C 0.262 176.731 176.300 0.281 0.000 1.197 327 D CA -0.200 53.950 54.000 0.250 0.000 1.096 327 D CB 0.254 41.256 40.800 0.336 0.000 1.191 327 D HN 0.700 nan 8.370 nan 0.000 0.608 328 E N -1.311 119.014 120.200 0.210 0.000 2.474 328 E HA 0.025 4.374 4.350 -0.001 0.000 0.194 328 E C 0.992 177.682 176.600 0.150 0.000 1.041 328 E CA 0.346 56.844 56.400 0.164 0.000 0.874 328 E CB 0.564 30.334 29.700 0.116 0.000 0.914 328 E HN 0.232 nan 8.360 nan 0.000 0.498 329 K N 0.724 121.227 120.400 0.171 0.000 2.312 329 K HA 0.117 4.436 4.320 -0.001 0.000 0.206 329 K C 0.714 177.437 176.600 0.204 0.000 1.121 329 K CA 1.019 57.397 56.287 0.152 0.000 0.923 329 K CB 0.217 32.787 32.500 0.117 0.000 1.162 329 K HN 0.043 nan 8.250 nan 0.000 0.478 330 G N -0.815 108.129 108.800 0.241 0.000 2.932 330 G HA2 0.555 4.514 3.960 -0.001 0.000 0.283 330 G HA3 0.555 4.514 3.960 -0.001 0.000 0.283 330 G C -1.487 173.597 174.900 0.308 0.000 1.336 330 G CA -0.582 44.660 45.100 0.238 0.000 1.056 330 G HN 0.320 nan 8.290 nan 0.000 0.522 331 Y N -1.999 118.384 120.300 0.139 0.000 2.552 331 Y HA 0.718 5.267 4.550 -0.002 0.000 0.337 331 Y C -1.093 174.842 175.900 0.058 0.000 1.094 331 Y CA -1.597 56.519 58.100 0.026 0.000 1.028 331 Y CB 0.987 39.504 38.460 0.095 0.000 1.321 331 Y HN 0.447 nan 8.280 nan 0.000 0.456 332 L N 3.722 124.980 121.223 0.060 0.000 2.360 332 L HA 0.658 4.997 4.340 -0.001 0.000 0.271 332 L C -0.611 176.392 176.870 0.222 0.000 1.057 332 L CA -1.001 53.899 54.840 0.101 0.000 0.803 332 L CB 1.437 43.560 42.059 0.106 0.000 1.207 332 L HN 0.619 nan 8.230 nan 0.000 0.445 333 L N 2.519 123.849 121.223 0.178 0.000 2.341 333 L HA 0.578 4.917 4.340 -0.001 0.000 0.278 333 L C -0.486 176.425 176.870 0.067 0.000 1.005 333 L CA -0.488 54.449 54.840 0.161 0.000 0.818 333 L CB 1.709 43.872 42.059 0.174 0.000 1.259 333 L HN 0.715 nan 8.230 nan 0.000 0.418 334 Q N 3.714 123.533 119.800 0.031 0.000 2.456 334 Q HA 0.834 5.173 4.340 -0.001 0.000 0.284 334 Q C -1.383 174.495 176.000 -0.204 0.000 1.061 334 Q CA -0.912 54.830 55.803 -0.103 0.000 0.799 334 Q CB 3.476 32.166 28.738 -0.079 0.000 1.445 334 Q HN 0.653 nan 8.270 nan 0.000 0.411 335 I N 0.771 121.090 120.570 -0.420 0.000 2.785 335 I HA 0.495 4.664 4.170 -0.001 0.000 0.293 335 I C -1.976 173.886 176.117 -0.426 0.000 1.446 335 I CA -0.925 60.168 61.300 -0.345 0.000 1.028 335 I CB 1.926 39.770 38.000 -0.260 0.000 1.349 335 I HN 0.725 nan 8.210 nan 0.000 0.438 336 F N 4.427 124.510 119.950 0.222 0.000 2.444 336 F HA 0.448 4.974 4.527 -0.002 0.000 0.342 336 F C 0.824 176.824 175.800 0.334 0.000 1.121 336 F CA -0.599 57.554 58.000 0.255 0.000 0.997 336 F CB 2.028 41.066 39.000 0.064 0.000 1.130 336 F HN 0.433 nan 8.300 nan 0.000 0.454 337 T N -0.267 114.537 114.554 0.418 0.000 2.802 337 T HA 0.257 4.606 4.350 -0.001 0.000 0.305 337 T C 0.200 174.944 174.700 0.073 0.000 1.053 337 T CA -0.858 61.278 62.100 0.060 0.000 1.058 337 T CB 0.701 69.586 68.868 0.028 0.000 0.988 337 T HN 0.409 nan 8.240 nan 0.000 0.539 338 K N 1.968 122.337 120.400 -0.051 0.000 2.336 338 K HA 0.269 4.589 4.320 -0.001 0.000 0.262 338 K C -2.301 174.342 176.600 0.072 0.000 0.992 338 K CA -1.213 55.063 56.287 -0.018 0.000 0.927 338 K CB -0.233 32.241 32.500 -0.043 0.000 0.956 338 K HN 0.461 nan 8.250 nan 0.000 0.495 339 P HA -0.095 nan 4.420 nan 0.000 0.266 339 P C 0.171 177.536 177.300 0.108 0.000 1.186 339 P CA 0.386 63.574 63.100 0.147 0.000 0.767 339 P CB 0.410 32.154 31.700 0.075 0.000 0.820 340 M N 0.069 119.755 119.600 0.144 0.000 2.618 340 M HA 0.012 4.491 4.480 -0.001 0.000 0.240 340 M C 0.767 177.008 176.300 -0.097 0.000 1.123 340 M CA 1.225 56.553 55.300 0.047 0.000 1.060 340 M CB -0.834 31.869 32.600 0.172 0.000 1.535 340 M HN 0.457 nan 8.290 nan 0.000 0.507 341 Q N -1.233 118.542 119.800 -0.042 0.000 2.648 341 Q HA 0.270 4.609 4.340 -0.001 0.000 0.300 341 Q C -0.549 175.417 176.000 -0.056 0.000 0.954 341 Q CA -0.526 55.236 55.803 -0.069 0.000 0.757 341 Q CB 0.778 29.507 28.738 -0.014 0.000 1.482 341 Q HN -0.045 nan 8.270 nan 0.000 0.437 342 D N 0.382 120.743 120.400 -0.065 0.000 2.123 342 D HA 0.001 4.640 4.640 -0.001 0.000 0.200 342 D C 0.053 176.297 176.300 -0.094 0.000 0.976 342 D CA 0.734 54.691 54.000 -0.072 0.000 0.831 342 D CB 0.331 41.093 40.800 -0.062 0.000 0.974 342 D HN 0.323 nan 8.370 nan 0.000 0.469 343 R N 1.654 122.111 120.500 -0.071 0.000 2.640 343 R HA 0.033 4.372 4.340 -0.001 0.000 0.270 343 R C -2.057 174.161 176.300 -0.137 0.000 1.024 343 R CA -0.634 55.394 56.100 -0.121 0.000 1.085 343 R CB -0.095 30.206 30.300 0.001 0.000 0.963 343 R HN 0.056 nan 8.270 nan 0.000 0.426 344 P HA 0.019 nan 4.420 nan 0.000 0.220 344 P C -0.031 177.305 177.300 0.060 0.000 1.806 344 P CA 0.080 63.101 63.100 -0.131 0.000 0.976 344 P CB 0.348 31.889 31.700 -0.265 0.000 1.952 345 T N -0.819 113.817 114.554 0.136 0.000 3.422 345 T HA 0.196 4.545 4.350 -0.001 0.000 0.192 345 T C 0.448 175.444 174.700 0.492 0.000 0.857 345 T CA -0.164 62.103 62.100 0.278 0.000 1.400 345 T CB -0.659 68.235 68.868 0.043 0.000 1.864 345 T HN 0.071 nan 8.240 nan 0.000 0.415 346 L N 3.062 124.501 121.223 0.361 0.000 2.380 346 L HA 0.585 4.924 4.340 -0.001 0.000 0.273 346 L C -0.864 176.235 176.870 0.381 0.000 1.138 346 L CA -0.878 54.141 54.840 0.300 0.000 0.832 346 L CB -0.138 42.070 42.059 0.248 0.000 1.124 346 L HN 0.597 nan 8.230 nan 0.000 0.454 347 F N 3.026 123.126 119.950 0.249 0.000 2.675 347 F HA 0.790 5.317 4.527 0.000 0.000 0.324 347 F C -1.432 174.555 175.800 0.311 0.000 1.106 347 F CA -1.363 56.783 58.000 0.244 0.000 0.970 347 F CB 1.010 40.127 39.000 0.194 0.000 1.385 347 F HN 0.259 nan 8.300 nan 0.000 0.489 348 L N 0.814 122.329 121.223 0.487 0.000 2.319 348 L HA 0.604 4.943 4.340 -0.001 0.000 0.267 348 L C -0.862 176.258 176.870 0.417 0.000 1.011 348 L CA -0.813 54.261 54.840 0.389 0.000 0.818 348 L CB 2.126 44.420 42.059 0.391 0.000 1.316 348 L HN 0.829 nan 8.230 nan 0.000 0.432 349 E N 0.808 121.171 120.200 0.271 0.000 2.248 349 E HA 0.535 4.884 4.350 -0.001 0.000 0.267 349 E C -1.860 174.755 176.600 0.024 0.000 0.877 349 E CA -0.664 55.773 56.400 0.062 0.000 0.759 349 E CB 2.528 32.232 29.700 0.007 0.000 1.182 349 E HN 0.298 nan 8.360 nan 0.000 0.418 350 V N 5.986 125.872 119.914 -0.047 0.000 2.370 350 V HA 0.474 4.594 4.120 -0.001 0.000 0.283 350 V C 0.014 176.054 176.094 -0.091 0.000 1.023 350 V CA -0.628 61.653 62.300 -0.032 0.000 0.857 350 V CB 1.175 32.999 31.823 0.001 0.000 0.985 350 V HN 0.665 nan 8.190 nan 0.000 0.443 351 I N 3.884 124.426 120.570 -0.048 0.000 2.608 351 I HA 0.570 4.739 4.170 -0.001 0.000 0.295 351 I C -0.701 175.406 176.117 -0.016 0.000 1.049 351 I CA -0.393 60.894 61.300 -0.021 0.000 1.063 351 I CB 2.134 40.159 38.000 0.042 0.000 1.248 351 I HN 0.745 nan 8.210 nan 0.000 0.424 352 Q N 6.651 126.448 119.800 -0.005 0.000 2.365 352 Q HA 0.557 4.896 4.340 -0.001 0.000 0.269 352 Q C -1.505 174.457 176.000 -0.063 0.000 1.061 352 Q CA -0.887 54.896 55.803 -0.034 0.000 0.816 352 Q CB 2.020 30.758 28.738 0.001 0.000 1.325 352 Q HN 0.649 nan 8.270 nan 0.000 0.446 353 R N 2.090 122.481 120.500 -0.183 0.000 2.445 353 R HA 0.388 4.727 4.340 -0.001 0.000 0.308 353 R C -0.944 175.031 176.300 -0.541 0.000 0.961 353 R CA -0.688 55.279 56.100 -0.222 0.000 0.862 353 R CB 1.273 31.488 30.300 -0.143 0.000 1.144 353 R HN 0.537 nan 8.270 nan 0.000 0.447 354 H N 3.298 122.170 119.070 -0.330 0.000 2.632 354 H HA 0.136 4.691 4.556 -0.002 0.000 0.258 354 H C -0.292 174.906 175.328 -0.216 0.000 1.278 354 H CA -0.529 55.263 56.048 -0.426 0.000 1.352 354 H CB 0.673 29.799 29.762 -1.061 0.000 1.418 354 H HN 0.608 nan 8.280 nan 0.000 0.513 355 N N 1.961 120.622 118.700 -0.064 0.000 2.721 355 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 355 N C -0.539 175.023 175.510 0.086 0.000 1.072 355 N CA 0.873 53.933 53.050 0.017 0.000 0.710 355 N CB -1.181 37.338 38.487 0.053 0.000 0.993 355 N HN 0.686 nan 8.380 nan 0.000 0.547 356 H N -0.355 118.687 119.070 -0.046 0.000 2.865 356 H HA 0.362 4.917 4.556 -0.001 0.000 0.372 356 H C 0.028 175.329 175.328 -0.045 0.000 1.173 356 H CA -0.210 55.830 56.048 -0.013 0.000 1.147 356 H CB 1.276 31.046 29.762 0.014 0.000 1.805 356 H HN -0.011 nan 8.280 nan 0.000 0.553 357 Q N 1.617 121.133 119.800 -0.473 0.000 2.143 357 Q HA 0.202 4.541 4.340 -0.001 0.000 0.242 357 Q C 0.892 176.599 176.000 -0.487 0.000 0.790 357 Q CA 0.097 55.722 55.803 -0.297 0.000 0.954 357 Q CB 1.548 30.297 28.738 0.019 0.000 1.155 357 Q HN 0.787 nan 8.270 nan 0.000 0.474 358 G N -0.528 107.906 108.800 -0.610 0.000 2.583 358 G HA2 0.248 4.208 3.960 -0.001 0.000 0.275 358 G HA3 0.248 4.208 3.960 -0.001 0.000 0.275 358 G C -0.175 174.559 174.900 -0.275 0.000 1.342 358 G CA -0.148 44.836 45.100 -0.193 0.000 1.030 358 G HN 0.171 nan 8.290 nan 0.000 0.520 359 F N -0.971 119.097 119.950 0.197 0.000 2.838 359 F HA 0.394 4.920 4.527 -0.002 0.000 0.329 359 F C 1.471 177.415 175.800 0.240 0.000 1.116 359 F CA 0.397 58.490 58.000 0.155 0.000 1.155 359 F CB 1.300 40.280 39.000 -0.034 0.000 1.106 359 F HN 0.806 nan 8.300 nan 0.000 0.538 360 G N 0.029 109.045 108.800 0.360 0.000 2.183 360 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.168 360 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.168 360 G C 1.290 176.379 174.900 0.315 0.000 1.008 360 G CA 0.096 45.407 45.100 0.351 0.000 0.677 360 G HN 0.450 nan 8.290 nan 0.000 0.498 361 A N 0.383 123.358 122.820 0.258 0.000 1.887 361 A HA -0.055 4.264 4.320 -0.001 0.000 0.225 361 A C 2.959 180.652 177.584 0.183 0.000 1.464 361 A CA 3.466 55.610 52.037 0.177 0.000 0.717 361 A CB -1.344 17.742 19.000 0.143 0.000 0.848 361 A HN 1.851 nan 8.150 nan 0.000 0.477 362 G N -1.143 107.740 108.800 0.138 0.000 2.422 362 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.218 362 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.218 362 G C 1.381 176.379 174.900 0.164 0.000 1.146 362 G CA 1.141 46.302 45.100 0.102 0.000 0.769 362 G HN 0.595 nan 8.290 nan 0.000 0.547 363 N N 0.144 118.973 118.700 0.214 0.000 2.216 363 N HA -0.059 4.680 4.740 -0.001 0.000 0.183 363 N C 1.797 177.397 175.510 0.151 0.000 1.017 363 N CA 0.432 53.619 53.050 0.228 0.000 0.861 363 N CB -0.513 38.109 38.487 0.225 0.000 0.986 363 N HN 0.331 nan 8.380 nan 0.000 0.428 364 F N 2.641 122.634 119.950 0.072 0.000 2.063 364 F HA -0.314 4.213 4.527 0.000 0.000 0.297 364 F C 1.940 177.750 175.800 0.016 0.000 1.099 364 F CA 1.696 59.709 58.000 0.022 0.000 1.220 364 F CB -0.045 38.972 39.000 0.027 0.000 0.972 364 F HN 0.125 nan 8.300 nan 0.000 0.487 365 N N -0.837 118.029 118.700 0.278 0.000 2.207 365 N HA 0.029 4.768 4.740 -0.001 0.000 0.182 365 N C 0.339 175.907 175.510 0.097 0.000 1.020 365 N CA 1.283 54.434 53.050 0.169 0.000 0.858 365 N CB 0.048 38.623 38.487 0.146 0.000 0.991 365 N HN 0.222 nan 8.380 nan 0.000 0.427 366 S N 0.000 115.772 115.700 0.120 0.000 2.498 366 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 366 S CA 0.000 58.297 58.200 0.161 0.000 1.107 366 S CB 0.000 63.269 63.200 0.116 0.000 0.593 366 S HN 0.000 nan 8.310 nan 0.000 0.517