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 1zcu_1_A DATA FIRST_RESID 0 DATA SEQUENCE MTDQAFVTLT TNDAYAKGAL VLGSSLKQHR TSRRLAVLTT PQVSDTMRKA DATA SEQUENCE LEIVFDEVIT VDILDSGDSA HLTLMKRPEL GVTLTKLHCW SLTQYSKCVF DATA SEQUENCE MDADTLVLAN IDDLFEREEL SAAPDPGWPD CFNSGVFVYQ PSVETYNQLL DATA SEQUENCE HVASEQGSFD GGSQGLLNTF FNSWATTDIR KHLPFIYNLS SISIYSYLPA DATA SEQUENCE FKAFGANAKV VHFLGQTKPW NYTYDTKTKS VRSXXXXXXM THPQFLNVWW DATA SEQUENCE DIFTTSVVPL LQQFGL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.230 176.300 -0.117 0.000 1.140 0 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 0 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 1 T N 0.996 115.519 114.554 -0.051 0.000 3.067 1 T HA -0.013 4.337 4.350 0.000 0.000 0.261 1 T C 0.835 175.579 174.700 0.073 0.000 1.110 1 T CA 1.711 63.816 62.100 0.008 0.000 1.113 1 T CB -0.316 68.558 68.868 0.011 0.000 0.917 1 T HN 0.668 nan 8.240 nan 0.000 0.499 2 D N -0.173 120.247 120.400 0.035 0.000 2.349 2 D HA 0.054 4.694 4.640 0.000 0.000 0.214 2 D C 0.552 176.924 176.300 0.119 0.000 1.063 2 D CA -0.050 54.012 54.000 0.104 0.000 0.847 2 D CB 0.093 40.912 40.800 0.031 0.000 0.933 2 D HN 0.428 nan 8.370 nan 0.000 0.513 3 Q N -0.069 119.673 119.800 -0.096 0.000 2.345 3 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 3 Q C -1.068 174.619 176.000 -0.521 0.000 1.054 3 Q CA -0.949 54.651 55.803 -0.337 0.000 0.835 3 Q CB 2.717 31.041 28.738 -0.690 0.000 1.339 3 Q HN 0.213 nan 8.270 nan 0.000 0.447 4 A N 1.299 123.793 122.820 -0.543 0.000 2.612 4 A HA 0.696 5.016 4.320 0.000 0.000 0.293 4 A C -1.904 175.516 177.584 -0.273 0.000 1.075 4 A CA -0.652 51.072 52.037 -0.522 0.000 0.680 4 A CB 0.910 19.253 19.000 -1.094 0.000 1.279 4 A HN 0.587 nan 8.150 nan 0.000 0.411 5 F N 0.636 120.553 119.950 -0.055 0.000 2.404 5 F HA 0.573 5.100 4.527 0.000 0.000 0.339 5 F C 0.217 175.956 175.800 -0.102 0.000 1.105 5 F CA -0.097 57.880 58.000 -0.037 0.000 1.087 5 F CB 2.035 41.034 39.000 -0.002 0.000 1.143 5 F HN 0.297 nan 8.300 nan 0.000 0.491 6 V N 2.479 122.379 119.914 -0.024 0.000 2.588 6 V HA 0.586 4.707 4.120 0.000 0.000 0.304 6 V C -0.195 175.564 176.094 -0.557 0.000 1.042 6 V CA -0.547 61.675 62.300 -0.130 0.000 0.877 6 V CB 1.912 33.754 31.823 0.030 0.000 0.996 6 V HN 0.847 nan 8.190 nan 0.000 0.425 7 T N 3.626 117.922 114.554 -0.431 0.000 2.831 7 T HA 0.859 5.209 4.350 0.000 0.000 0.287 7 T C -1.813 172.732 174.700 -0.258 0.000 1.070 7 T CA -0.452 61.305 62.100 -0.571 0.000 1.010 7 T CB 1.686 70.424 68.868 -0.216 0.000 1.264 7 T HN 0.595 nan 8.240 nan 0.000 0.532 8 L N 1.271 122.456 121.223 -0.062 0.000 2.445 8 L HA 0.825 5.166 4.340 0.000 0.000 0.262 8 L C -1.088 175.804 176.870 0.037 0.000 0.974 8 L CA -0.069 54.810 54.840 0.066 0.000 0.822 8 L CB 2.392 44.616 42.059 0.275 0.000 1.339 8 L HN 0.667 nan 8.230 nan 0.000 0.409 9 T N 1.044 115.591 114.554 -0.010 0.000 3.011 9 T HA 0.445 4.795 4.350 0.000 0.000 0.303 9 T C 0.465 175.151 174.700 -0.024 0.000 0.997 9 T CA 0.310 62.410 62.100 0.001 0.000 1.007 9 T CB 0.886 69.746 68.868 -0.014 0.000 1.017 9 T HN 0.894 nan 8.240 nan 0.000 0.443 10 T N 1.317 115.850 114.554 -0.036 0.000 3.040 10 T HA 0.282 4.632 4.350 0.000 0.000 0.250 10 T C 0.542 175.235 174.700 -0.012 0.000 1.058 10 T CA -0.022 62.055 62.100 -0.039 0.000 0.988 10 T CB -0.209 68.620 68.868 -0.066 0.000 0.993 10 T HN 0.697 nan 8.240 nan 0.000 0.519 11 N N -0.420 118.292 118.700 0.020 0.000 3.039 11 N HA 0.317 5.057 4.740 0.000 0.000 0.257 11 N C -0.627 174.889 175.510 0.009 0.000 1.497 11 N CA -0.703 52.366 53.050 0.031 0.000 0.861 11 N CB 0.394 38.924 38.487 0.071 0.000 1.479 11 N HN -0.270 nan 8.380 nan 0.000 0.547 12 D N -0.334 120.055 120.400 -0.018 0.000 2.183 12 D HA 0.030 4.670 4.640 0.000 0.000 0.203 12 D C 1.650 177.850 176.300 -0.168 0.000 0.969 12 D CA 1.602 55.563 54.000 -0.065 0.000 0.842 12 D CB -0.454 40.321 40.800 -0.042 0.000 0.957 12 D HN 0.649 nan 8.370 nan 0.000 0.484 13 A N 0.250 122.948 122.820 -0.203 0.000 1.877 13 A HA -0.197 4.123 4.320 0.000 0.000 0.216 13 A C 1.913 178.843 177.584 -1.089 0.000 1.186 13 A CA 1.067 52.749 52.037 -0.593 0.000 0.620 13 A CB -1.051 17.764 19.000 -0.307 0.000 0.822 13 A HN 0.226 nan 8.150 nan 0.000 0.443 14 Y N -0.148 119.814 120.300 -0.563 0.000 2.509 14 Y HA 0.069 4.619 4.550 0.000 0.000 0.293 14 Y C 2.709 178.412 175.900 -0.329 0.000 1.133 14 Y CA 0.469 58.292 58.100 -0.461 0.000 1.283 14 Y CB -0.284 38.132 38.460 -0.073 0.000 1.001 14 Y HN 0.347 nan 8.280 nan 0.000 0.555 15 A N 0.255 122.984 122.820 -0.153 0.000 1.969 15 A HA -0.183 4.137 4.320 0.000 0.000 0.218 15 A C 2.164 179.691 177.584 -0.095 0.000 1.169 15 A CA 1.472 53.456 52.037 -0.088 0.000 0.635 15 A CB -0.348 18.608 19.000 -0.073 0.000 0.810 15 A HN 0.383 nan 8.150 nan 0.000 0.445 16 K N -0.619 119.645 120.400 -0.227 0.000 2.057 16 K HA -0.083 4.237 4.320 0.000 0.000 0.207 16 K C 2.160 178.737 176.600 -0.038 0.000 1.049 16 K CA 1.121 57.343 56.287 -0.108 0.000 0.931 16 K CB -0.461 31.887 32.500 -0.253 0.000 0.714 16 K HN 0.442 nan 8.250 nan 0.000 0.440 17 G N 1.387 110.111 108.800 -0.127 0.000 2.421 17 G HA2 -0.280 3.681 3.960 0.000 0.000 0.216 17 G HA3 -0.280 3.681 3.960 0.000 0.000 0.216 17 G C 1.677 176.718 174.900 0.235 0.000 1.171 17 G CA 0.997 46.287 45.100 0.317 0.000 0.775 17 G HN 0.354 nan 8.290 nan 0.000 0.543 18 A N 0.489 123.402 122.820 0.155 0.000 1.940 18 A HA 0.055 4.375 4.320 0.000 0.000 0.219 18 A C 2.442 180.202 177.584 0.294 0.000 1.176 18 A CA 1.370 53.536 52.037 0.215 0.000 0.631 18 A CB -0.399 18.657 19.000 0.094 0.000 0.814 18 A HN 0.369 nan 8.150 nan 0.000 0.446 19 L N -0.803 120.525 121.223 0.176 0.000 2.093 19 L HA -0.126 4.214 4.340 0.000 0.000 0.208 19 L C 2.454 179.301 176.870 -0.038 0.000 1.085 19 L CA 0.805 55.714 54.840 0.114 0.000 0.755 19 L CB -0.368 41.733 42.059 0.071 0.000 0.904 19 L HN 0.251 nan 8.230 nan 0.000 0.435 20 V N -0.318 119.530 119.914 -0.111 0.000 2.379 20 V HA -0.239 3.882 4.120 0.000 0.000 0.245 20 V C 2.290 178.288 176.094 -0.161 0.000 1.044 20 V CA 1.297 63.417 62.300 -0.300 0.000 1.036 20 V CB -0.228 31.097 31.823 -0.829 0.000 0.664 20 V HN 0.309 nan 8.190 nan 0.000 0.453 21 L N 1.502 122.715 121.223 -0.016 0.000 2.017 21 L HA -0.021 4.319 4.340 0.000 0.000 0.208 21 L C 2.342 179.149 176.870 -0.104 0.000 1.073 21 L CA 2.586 57.435 54.840 0.015 0.000 0.745 21 L CB -1.377 40.754 42.059 0.120 0.000 0.894 21 L HN 0.256 nan 8.230 nan 0.000 0.432 22 G N -1.522 107.183 108.800 -0.159 0.000 2.418 22 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 22 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 22 G C 1.559 176.234 174.900 -0.374 0.000 1.158 22 G CA 0.922 45.724 45.100 -0.497 0.000 0.771 22 G HN 0.498 nan 8.290 nan 0.000 0.545 23 S N 1.046 116.586 115.700 -0.266 0.000 2.368 23 S HA -0.172 4.298 4.470 0.000 0.000 0.225 23 S C 2.786 177.272 174.600 -0.190 0.000 1.030 23 S CA 1.756 59.824 58.200 -0.218 0.000 0.999 23 S CB -0.383 62.703 63.200 -0.190 0.000 0.844 23 S HN 0.680 nan 8.310 nan 0.000 0.459 24 S N 2.027 117.636 115.700 -0.152 0.000 2.382 24 S HA -0.010 4.460 4.470 0.000 0.000 0.228 24 S C 1.813 176.377 174.600 -0.060 0.000 1.027 24 S CA 0.865 59.021 58.200 -0.074 0.000 0.991 24 S CB -0.701 62.506 63.200 0.011 0.000 0.823 24 S HN 0.414 nan 8.310 nan 0.000 0.469 25 L N 0.809 121.930 121.223 -0.170 0.000 2.093 25 L HA -0.012 4.328 4.340 0.000 0.000 0.208 25 L C 2.818 179.583 176.870 -0.175 0.000 1.085 25 L CA 1.368 56.064 54.840 -0.240 0.000 0.755 25 L CB -0.351 41.441 42.059 -0.445 0.000 0.904 25 L HN 0.305 nan 8.230 nan 0.000 0.435 26 K N -0.466 119.820 120.400 -0.191 0.000 2.103 26 K HA -0.215 4.105 4.320 0.000 0.000 0.204 26 K C 2.105 178.613 176.600 -0.154 0.000 1.052 26 K CA 1.080 57.272 56.287 -0.158 0.000 0.945 26 K CB -0.110 32.288 32.500 -0.170 0.000 0.722 26 K HN 0.273 nan 8.250 nan 0.000 0.443 27 Q N 0.471 120.145 119.800 -0.209 0.000 2.135 27 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 27 Q C 0.914 176.676 176.000 -0.398 0.000 0.981 27 Q CA 1.381 56.996 55.803 -0.313 0.000 0.856 27 Q CB 0.129 28.623 28.738 -0.406 0.000 0.902 27 Q HN 0.459 nan 8.270 nan 0.000 0.425 28 H N 0.353 119.378 119.070 -0.074 0.000 2.567 28 H HA 0.211 4.768 4.556 0.000 0.000 0.294 28 H C -0.234 175.069 175.328 -0.040 0.000 1.050 28 H CA 0.079 56.096 56.048 -0.052 0.000 1.168 28 H CB 0.044 29.773 29.762 -0.056 0.000 1.422 28 H HN 0.248 nan 8.280 nan 0.000 0.562 29 R N 0.820 121.317 120.500 -0.006 0.000 3.127 29 R HA -0.143 4.197 4.340 0.000 0.000 0.247 29 R C 0.150 176.466 176.300 0.027 0.000 0.896 29 R CA 0.653 56.752 56.100 -0.003 0.000 0.624 29 R CB -1.953 28.348 30.300 0.002 0.000 1.154 29 R HN 0.209 nan 8.270 nan 0.000 0.474 30 T N -0.702 113.865 114.554 0.020 0.000 2.918 30 T HA 0.198 4.548 4.350 0.000 0.000 0.302 30 T C 1.412 176.143 174.700 0.052 0.000 1.045 30 T CA 0.196 62.346 62.100 0.083 0.000 1.114 30 T CB 0.948 69.888 68.868 0.119 0.000 0.965 30 T HN 0.449 nan 8.240 nan 0.000 0.540 31 S N 3.292 119.022 115.700 0.050 0.000 2.556 31 S HA 0.329 4.799 4.470 0.000 0.000 0.216 31 S C 0.625 175.190 174.600 -0.059 0.000 0.970 31 S CA -0.604 57.590 58.200 -0.010 0.000 0.912 31 S CB 0.175 63.361 63.200 -0.023 0.000 0.790 31 S HN 0.565 nan 8.310 nan 0.000 0.504 32 R N 1.525 122.000 120.500 -0.042 0.000 2.700 32 R HA 0.578 4.918 4.340 0.000 0.000 0.253 32 R C 0.225 176.506 176.300 -0.031 0.000 1.091 32 R CA -0.769 55.246 56.100 -0.141 0.000 1.104 32 R CB 0.464 30.555 30.300 -0.347 0.000 1.202 32 R HN 0.227 nan 8.270 nan 0.000 0.532 33 R N 0.671 121.123 120.500 -0.081 0.000 2.560 33 R HA 0.406 4.746 4.340 0.000 0.000 0.270 33 R C -0.406 175.906 176.300 0.021 0.000 1.074 33 R CA -0.525 55.563 56.100 -0.020 0.000 1.140 33 R CB 0.418 30.721 30.300 0.005 0.000 1.073 33 R HN 0.348 nan 8.270 nan 0.000 0.527 34 L N 1.180 122.447 121.223 0.073 0.000 2.325 34 L HA 0.595 4.935 4.340 0.000 0.000 0.281 34 L C -0.336 176.738 176.870 0.340 0.000 1.004 34 L CA -0.763 54.178 54.840 0.169 0.000 0.823 34 L CB 1.902 43.934 42.059 -0.045 0.000 1.236 34 L HN 0.662 nan 8.230 nan 0.000 0.415 35 A N 3.148 126.161 122.820 0.321 0.000 2.401 35 A HA 0.854 5.174 4.320 0.000 0.000 0.310 35 A C -1.366 176.230 177.584 0.020 0.000 1.075 35 A CA -0.645 51.526 52.037 0.224 0.000 0.746 35 A CB 2.363 21.478 19.000 0.191 0.000 1.277 35 A HN 0.439 nan 8.150 nan 0.000 0.425 36 V N 3.377 123.159 119.914 -0.221 0.000 2.686 36 V HA 0.538 4.658 4.120 0.000 0.000 0.306 36 V C -1.197 174.769 176.094 -0.212 0.000 1.065 36 V CA -0.616 61.413 62.300 -0.451 0.000 0.894 36 V CB 1.556 32.674 31.823 -1.175 0.000 1.004 36 V HN 0.822 nan 8.190 nan 0.000 0.424 37 L N 6.539 127.697 121.223 -0.109 0.000 2.305 37 L HA 0.665 5.005 4.340 0.000 0.000 0.281 37 L C 0.448 177.274 176.870 -0.073 0.000 1.085 37 L CA 0.039 54.858 54.840 -0.035 0.000 0.813 37 L CB 1.652 43.749 42.059 0.064 0.000 1.157 37 L HN 0.871 nan 8.230 nan 0.000 0.436 38 T N -1.251 113.258 114.554 -0.075 0.000 2.916 38 T HA 0.686 5.037 4.350 0.000 0.000 0.292 38 T C -0.170 174.492 174.700 -0.063 0.000 1.055 38 T CA -0.742 61.312 62.100 -0.076 0.000 1.009 38 T CB 2.035 70.850 68.868 -0.089 0.000 1.118 38 T HN 0.581 nan 8.240 nan 0.000 0.497 39 T N -1.220 113.301 114.554 -0.055 0.000 2.948 39 T HA 0.581 4.931 4.350 0.000 0.000 0.285 39 T C -2.159 172.516 174.700 -0.043 0.000 1.019 39 T CA -2.130 59.940 62.100 -0.050 0.000 1.013 39 T CB 1.144 69.988 68.868 -0.040 0.000 1.117 39 T HN 0.306 nan 8.240 nan 0.000 0.533 40 P HA -0.064 nan 4.420 nan 0.000 0.225 40 P C 1.444 178.728 177.300 -0.026 0.000 1.148 40 P CA 0.662 63.743 63.100 -0.031 0.000 0.779 40 P CB 0.024 31.709 31.700 -0.025 0.000 0.780 41 Q N -0.936 118.850 119.800 -0.022 0.000 2.436 41 Q HA 0.015 4.355 4.340 0.000 0.000 0.209 41 Q C 0.546 176.534 176.000 -0.020 0.000 0.965 41 Q CA 0.560 56.354 55.803 -0.016 0.000 0.910 41 Q CB -0.978 27.756 28.738 -0.008 0.000 0.980 41 Q HN 0.166 nan 8.270 nan 0.000 0.491 42 V N 3.397 123.292 119.914 -0.031 0.000 2.455 42 V HA 0.079 4.200 4.120 0.000 0.000 0.273 42 V C 0.752 176.818 176.094 -0.047 0.000 1.045 42 V CA -0.352 61.925 62.300 -0.040 0.000 0.976 42 V CB 0.941 32.734 31.823 -0.051 0.000 0.993 42 V HN 0.343 nan 8.190 nan 0.000 0.475 43 S N 3.390 119.062 115.700 -0.047 0.000 2.569 43 S HA 0.015 4.486 4.470 0.000 0.000 0.274 43 S C 0.899 175.450 174.600 -0.081 0.000 1.353 43 S CA -0.312 57.856 58.200 -0.054 0.000 1.023 43 S CB 0.563 63.735 63.200 -0.045 0.000 0.876 43 S HN 0.721 nan 8.310 nan 0.000 0.540 44 D N 1.857 122.207 120.400 -0.082 0.000 2.182 44 D HA -0.086 4.555 4.640 0.000 0.000 0.201 44 D C 1.790 177.974 176.300 -0.194 0.000 0.986 44 D CA 1.752 55.685 54.000 -0.111 0.000 0.847 44 D CB -0.594 40.156 40.800 -0.082 0.000 0.942 44 D HN 0.729 nan 8.370 nan 0.000 0.467 45 T N 0.844 115.278 114.554 -0.200 0.000 2.857 45 T HA -0.069 4.282 4.350 0.000 0.000 0.266 45 T C 1.980 176.462 174.700 -0.362 0.000 1.048 45 T CA 0.616 62.513 62.100 -0.338 0.000 1.139 45 T CB 0.070 68.827 68.868 -0.184 0.000 0.874 45 T HN 0.054 nan 8.240 nan 0.000 0.455 46 M N 0.802 120.285 119.600 -0.194 0.000 2.132 46 M HA 0.072 4.552 4.480 0.000 0.000 0.263 46 M C 2.344 178.556 176.300 -0.147 0.000 1.065 46 M CA 1.241 56.458 55.300 -0.138 0.000 1.122 46 M CB -0.932 31.618 32.600 -0.083 0.000 1.365 46 M HN 0.143 nan 8.290 nan 0.000 0.411 47 R N 0.460 120.869 120.500 -0.152 0.000 2.081 47 R HA -0.144 4.196 4.340 0.000 0.000 0.235 47 R C 2.118 178.331 176.300 -0.144 0.000 1.131 47 R CA 1.413 57.439 56.100 -0.124 0.000 0.960 47 R CB 0.051 30.288 30.300 -0.105 0.000 0.856 47 R HN 0.339 nan 8.270 nan 0.000 0.436 48 K N -0.491 119.744 120.400 -0.274 0.000 2.148 48 K HA -0.073 4.247 4.320 0.000 0.000 0.204 48 K C 1.989 178.453 176.600 -0.227 0.000 1.050 48 K CA 1.208 57.296 56.287 -0.332 0.000 0.942 48 K CB -0.029 32.068 32.500 -0.671 0.000 0.724 48 K HN 0.173 nan 8.250 nan 0.000 0.446 49 A N 1.330 123.982 122.820 -0.280 0.000 1.929 49 A HA -0.074 4.246 4.320 0.000 0.000 0.216 49 A C 2.064 179.709 177.584 0.101 0.000 1.176 49 A CA 1.000 53.063 52.037 0.044 0.000 0.628 49 A CB -0.486 18.539 19.000 0.041 0.000 0.816 49 A HN 0.138 nan 8.150 nan 0.000 0.444 50 L N -0.656 120.604 121.223 0.062 0.000 2.141 50 L HA -0.176 4.164 4.340 0.000 0.000 0.209 50 L C 2.388 179.379 176.870 0.202 0.000 1.094 50 L CA 1.326 56.265 54.840 0.165 0.000 0.763 50 L CB -0.492 41.578 42.059 0.017 0.000 0.908 50 L HN 0.461 nan 8.230 nan 0.000 0.437 51 E N -0.107 120.157 120.200 0.106 0.000 2.268 51 E HA -0.189 4.161 4.350 0.000 0.000 0.195 51 E C 1.985 178.660 176.600 0.125 0.000 0.995 51 E CA 0.844 57.309 56.400 0.107 0.000 0.836 51 E CB 0.123 29.861 29.700 0.065 0.000 0.763 51 E HN 0.396 nan 8.360 nan 0.000 0.491 52 I N -0.505 120.146 120.570 0.136 0.000 2.429 52 I HA -0.167 4.004 4.170 0.000 0.000 0.247 52 I C 2.074 178.222 176.117 0.051 0.000 1.099 52 I CA 0.642 62.001 61.300 0.099 0.000 1.422 52 I CB -0.173 37.896 38.000 0.115 0.000 1.112 52 I HN -0.070 nan 8.210 nan 0.000 0.430 53 V N -0.057 119.891 119.914 0.056 0.000 2.307 53 V HA -0.148 3.972 4.120 0.000 0.000 0.245 53 V C 0.808 176.767 176.094 -0.225 0.000 1.045 53 V CA 1.199 63.438 62.300 -0.102 0.000 1.024 53 V CB -0.576 31.166 31.823 -0.135 0.000 0.651 53 V HN 0.045 nan 8.190 nan 0.000 0.449 54 F N 0.425 120.374 119.950 -0.003 0.000 2.377 54 F HA 0.314 4.841 4.527 0.000 0.000 0.328 54 F C 1.389 177.200 175.800 0.019 0.000 1.094 54 F CA -0.619 57.384 58.000 0.005 0.000 1.093 54 F CB 0.431 39.435 39.000 0.007 0.000 1.214 54 F HN -0.042 nan 8.300 nan 0.000 0.518 55 D N 0.292 120.811 120.400 0.198 0.000 2.234 55 D HA -0.074 4.567 4.640 0.000 0.000 0.205 55 D C 0.211 176.606 176.300 0.158 0.000 0.962 55 D CA 1.168 55.251 54.000 0.139 0.000 0.855 55 D CB 0.324 41.192 40.800 0.114 0.000 0.951 55 D HN 0.572 nan 8.370 nan 0.000 0.500 56 E N 0.192 120.515 120.200 0.205 0.000 2.290 56 E HA 0.349 4.699 4.350 0.000 0.000 0.274 56 E C -1.728 174.938 176.600 0.110 0.000 0.889 56 E CA -0.453 56.039 56.400 0.154 0.000 0.760 56 E CB 2.428 32.239 29.700 0.185 0.000 1.206 56 E HN -0.318 nan 8.360 nan 0.000 0.419 57 V N 5.667 125.613 119.914 0.053 0.000 2.350 57 V HA 0.408 4.529 4.120 0.000 0.000 0.285 57 V C -0.524 175.564 176.094 -0.010 0.000 1.014 57 V CA -0.620 61.671 62.300 -0.015 0.000 0.831 57 V CB 0.962 32.772 31.823 -0.022 0.000 1.000 57 V HN 0.555 nan 8.190 nan 0.000 0.433 58 I N 3.732 124.291 120.570 -0.018 0.000 2.354 58 I HA 0.421 4.591 4.170 0.000 0.000 0.292 58 I C 0.631 176.729 176.117 -0.032 0.000 0.989 58 I CA 0.189 61.484 61.300 -0.007 0.000 1.188 58 I CB 1.909 39.924 38.000 0.025 0.000 1.342 58 I HN 0.478 nan 8.210 nan 0.000 0.457 59 T N 5.629 120.162 114.554 -0.035 0.000 2.806 59 T HA 0.575 4.925 4.350 0.000 0.000 0.290 59 T C -0.204 174.454 174.700 -0.070 0.000 0.966 59 T CA -0.425 61.644 62.100 -0.050 0.000 1.060 59 T CB 0.958 69.801 68.868 -0.042 0.000 0.927 59 T HN 0.241 nan 8.240 nan 0.000 0.485 60 V N 3.176 123.029 119.914 -0.102 0.000 2.588 60 V HA 0.499 4.619 4.120 0.000 0.000 0.304 60 V C -0.683 175.327 176.094 -0.139 0.000 1.042 60 V CA -0.801 61.389 62.300 -0.185 0.000 0.877 60 V CB 2.072 33.702 31.823 -0.322 0.000 0.996 60 V HN 0.838 nan 8.190 nan 0.000 0.425 61 D N 3.455 123.784 120.400 -0.119 0.000 2.363 61 D HA 0.304 4.945 4.640 0.000 0.000 0.258 61 D C 0.893 177.183 176.300 -0.017 0.000 1.259 61 D CA -0.435 53.531 54.000 -0.057 0.000 0.921 61 D CB 1.066 41.843 40.800 -0.037 0.000 1.201 61 D HN 0.532 nan 8.370 nan 0.000 0.524 62 I N -0.377 120.195 120.570 0.003 0.000 2.756 62 I HA -0.063 4.107 4.170 0.000 0.000 0.262 62 I C 1.252 177.500 176.117 0.219 0.000 1.225 62 I CA 0.568 61.933 61.300 0.108 0.000 1.472 62 I CB -0.078 37.987 38.000 0.109 0.000 1.094 62 I HN 0.204 nan 8.210 nan 0.000 0.454 63 L N 0.740 122.047 121.223 0.141 0.000 2.465 63 L HA 0.053 4.394 4.340 0.000 0.000 0.224 63 L C 0.976 177.902 176.870 0.092 0.000 1.145 63 L CA 0.492 55.440 54.840 0.180 0.000 0.834 63 L CB -0.658 41.449 42.059 0.081 0.000 0.944 63 L HN 0.355 nan 8.230 nan 0.000 0.451 64 D N -0.285 120.106 120.400 -0.015 0.000 2.256 64 D HA 0.046 4.687 4.640 0.000 0.000 0.250 64 D C 0.811 176.860 176.300 -0.419 0.000 1.093 64 D CA 0.016 53.917 54.000 -0.165 0.000 0.882 64 D CB 1.880 42.634 40.800 -0.077 0.000 1.185 64 D HN -0.101 nan 8.370 nan 0.000 0.437 65 S N 2.147 117.504 115.700 -0.572 0.000 2.469 65 S HA -0.077 4.393 4.470 0.000 0.000 0.238 65 S C 1.768 176.249 174.600 -0.198 0.000 0.998 65 S CA 0.824 58.669 58.200 -0.592 0.000 0.957 65 S CB 0.102 63.111 63.200 -0.318 0.000 0.764 65 S HN 0.710 nan 8.310 nan 0.000 0.514 66 G N 0.830 109.557 108.800 -0.121 0.000 2.744 66 G HA2 -0.050 3.910 3.960 0.000 0.000 0.211 66 G HA3 -0.050 3.910 3.960 0.000 0.000 0.211 66 G C 0.196 175.111 174.900 0.025 0.000 1.143 66 G CA -0.151 44.930 45.100 -0.032 0.000 0.788 66 G HN 0.396 nan 8.290 nan 0.000 0.534 67 D N 0.615 121.044 120.400 0.049 0.000 2.304 67 D HA 0.112 4.752 4.640 0.000 0.000 0.250 67 D C 1.817 178.234 176.300 0.195 0.000 1.107 67 D CA 0.240 54.327 54.000 0.145 0.000 0.885 67 D CB 1.484 42.386 40.800 0.169 0.000 1.192 67 D HN 0.143 nan 8.370 nan 0.000 0.436 68 S N 2.676 118.511 115.700 0.225 0.000 2.419 68 S HA -0.154 4.317 4.470 0.000 0.000 0.233 68 S C 1.636 176.353 174.600 0.195 0.000 1.016 68 S CA 0.890 59.215 58.200 0.208 0.000 0.974 68 S CB 0.002 63.357 63.200 0.258 0.000 0.786 68 S HN 0.499 nan 8.310 nan 0.000 0.492 69 A N 0.468 123.442 122.820 0.257 0.000 2.238 69 A HA 0.243 4.564 4.320 0.000 0.000 0.210 69 A C 1.700 179.365 177.584 0.136 0.000 1.179 69 A CA 0.627 52.767 52.037 0.172 0.000 0.827 69 A CB -0.827 18.331 19.000 0.262 0.000 0.856 69 A HN 0.638 nan 8.150 nan 0.000 0.488 70 H N -0.083 119.039 119.070 0.086 0.000 2.289 70 H HA -0.164 4.392 4.556 0.000 0.000 0.296 70 H C 1.691 177.033 175.328 0.023 0.000 1.091 70 H CA 2.226 58.303 56.048 0.049 0.000 1.274 70 H CB -0.116 29.672 29.762 0.044 0.000 1.364 70 H HN 0.300 nan 8.280 nan 0.000 0.490 71 L N -0.018 121.228 121.223 0.038 0.000 2.079 71 L HA -0.159 4.181 4.340 0.000 0.000 0.210 71 L C 2.463 179.280 176.870 -0.088 0.000 1.081 71 L CA 2.162 56.984 54.840 -0.030 0.000 0.752 71 L CB -0.958 41.120 42.059 0.032 0.000 0.896 71 L HN 0.389 nan 8.230 nan 0.000 0.433 72 T N -0.851 113.660 114.554 -0.072 0.000 2.867 72 T HA -0.158 4.193 4.350 0.000 0.000 0.268 72 T C 1.802 176.436 174.700 -0.109 0.000 1.057 72 T CA 1.191 63.236 62.100 -0.092 0.000 1.136 72 T CB -0.248 68.561 68.868 -0.099 0.000 0.874 72 T HN 0.191 nan 8.240 nan 0.000 0.466 73 L N 0.884 122.030 121.223 -0.128 0.000 2.056 73 L HA 0.016 4.356 4.340 0.000 0.000 0.207 73 L C 2.134 178.900 176.870 -0.173 0.000 1.078 73 L CA 1.651 56.405 54.840 -0.143 0.000 0.749 73 L CB -0.614 41.352 42.059 -0.155 0.000 0.901 73 L HN 0.122 nan 8.230 nan 0.000 0.433 74 M N -0.423 119.031 119.600 -0.242 0.000 2.159 74 M HA -0.229 4.251 4.480 0.000 0.000 0.263 74 M C 2.313 178.547 176.300 -0.111 0.000 1.063 74 M CA 1.678 56.866 55.300 -0.187 0.000 1.110 74 M CB -1.134 31.353 32.600 -0.189 0.000 1.374 74 M HN 0.344 nan 8.290 nan 0.000 0.411 75 K N 0.470 120.808 120.400 -0.103 0.000 2.057 75 K HA -0.079 4.241 4.320 0.000 0.000 0.206 75 K C 0.318 176.872 176.600 -0.077 0.000 1.050 75 K CA 1.047 57.285 56.287 -0.081 0.000 0.935 75 K CB 0.317 32.768 32.500 -0.082 0.000 0.715 75 K HN 0.227 nan 8.250 nan 0.000 0.439 76 R N 0.554 121.003 120.500 -0.085 0.000 2.585 76 R HA 0.173 4.514 4.340 0.000 0.000 0.278 76 R C -2.257 173.999 176.300 -0.073 0.000 1.663 76 R CA -1.297 54.758 56.100 -0.076 0.000 1.592 76 R CB 1.425 31.675 30.300 -0.083 0.000 1.200 76 R HN 0.177 nan 8.270 nan 0.000 0.611 77 P HA -0.233 nan 4.420 nan 0.000 0.221 77 P C 0.859 178.131 177.300 -0.045 0.000 1.145 77 P CA 1.296 64.361 63.100 -0.058 0.000 0.795 77 P CB 0.405 32.074 31.700 -0.051 0.000 0.775 78 E N 0.653 120.826 120.200 -0.045 0.000 2.427 78 E HA -0.079 4.271 4.350 0.000 0.000 0.196 78 E C 1.480 178.053 176.600 -0.045 0.000 1.028 78 E CA 0.481 56.858 56.400 -0.040 0.000 0.864 78 E CB -0.865 28.812 29.700 -0.039 0.000 0.813 78 E HN 0.347 nan 8.360 nan 0.000 0.514 79 L N 0.946 122.137 121.223 -0.053 0.000 2.685 79 L HA 0.273 4.613 4.340 0.000 0.000 0.233 79 L C 2.010 178.857 176.870 -0.040 0.000 1.173 79 L CA 0.101 54.906 54.840 -0.057 0.000 0.961 79 L CB 0.038 42.052 42.059 -0.075 0.000 1.217 79 L HN 0.156 nan 8.230 nan 0.000 0.478 80 G N 0.493 109.275 108.800 -0.030 0.000 2.491 80 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 80 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 80 G C 1.481 176.380 174.900 -0.001 0.000 1.180 80 G CA 1.050 46.142 45.100 -0.012 0.000 0.774 80 G HN 0.187 nan 8.290 nan 0.000 0.562 81 V N 0.817 120.721 119.914 -0.015 0.000 2.343 81 V HA -0.184 3.936 4.120 0.000 0.000 0.247 81 V C 3.165 179.259 176.094 -0.000 0.000 1.051 81 V CA 2.359 64.650 62.300 -0.016 0.000 1.036 81 V CB -0.894 30.905 31.823 -0.040 0.000 0.654 81 V HN 0.412 nan 8.190 nan 0.000 0.451 82 T N 0.540 115.084 114.554 -0.016 0.000 2.708 82 T HA -0.137 4.213 4.350 0.000 0.000 0.266 82 T C 1.876 176.584 174.700 0.013 0.000 1.037 82 T CA 1.618 63.703 62.100 -0.024 0.000 1.146 82 T CB -0.313 68.516 68.868 -0.065 0.000 0.865 82 T HN 0.316 nan 8.240 nan 0.000 0.435 83 L N 0.684 121.923 121.223 0.027 0.000 2.083 83 L HA -0.111 4.229 4.340 0.000 0.000 0.209 83 L C 2.899 179.923 176.870 0.257 0.000 1.083 83 L CA 1.147 56.042 54.840 0.091 0.000 0.752 83 L CB -1.109 40.991 42.059 0.067 0.000 0.899 83 L HN 0.289 nan 8.230 nan 0.000 0.433 84 T N -0.556 114.106 114.554 0.180 0.000 2.737 84 T HA -0.230 4.121 4.350 0.000 0.000 0.265 84 T C 1.922 176.760 174.700 0.229 0.000 1.038 84 T CA 1.491 63.696 62.100 0.175 0.000 1.144 84 T CB -0.101 68.791 68.868 0.040 0.000 0.866 84 T HN 0.248 nan 8.240 nan 0.000 0.434 85 K N 0.921 121.405 120.400 0.141 0.000 2.103 85 K HA -0.011 4.310 4.320 0.000 0.000 0.207 85 K C 2.143 178.813 176.600 0.115 0.000 1.048 85 K CA 1.046 57.377 56.287 0.074 0.000 0.930 85 K CB -0.353 32.114 32.500 -0.055 0.000 0.716 85 K HN 0.285 nan 8.250 nan 0.000 0.444 86 L N 0.282 121.629 121.223 0.206 0.000 2.261 86 L HA -0.183 4.158 4.340 0.000 0.000 0.216 86 L C 1.742 178.893 176.870 0.468 0.000 1.114 86 L CA 1.094 56.131 54.840 0.329 0.000 0.777 86 L CB -0.549 41.608 42.059 0.164 0.000 0.910 86 L HN 0.333 nan 8.230 nan 0.000 0.440 87 H N -0.851 118.398 119.070 0.298 0.000 2.560 87 H HA -0.143 4.413 4.556 0.000 0.000 0.283 87 H C 2.336 177.746 175.328 0.136 0.000 1.028 87 H CA 1.278 57.403 56.048 0.128 0.000 1.221 87 H CB -0.306 29.495 29.762 0.064 0.000 1.363 87 H HN 0.601 nan 8.280 nan 0.000 0.594 88 C N -1.437 118.022 119.300 0.265 0.000 2.419 88 C HA -0.123 4.337 4.460 0.000 0.000 0.281 88 C C 2.322 177.430 174.990 0.196 0.000 1.336 88 C CA -0.195 58.935 59.018 0.187 0.000 1.770 88 C CB -1.110 26.629 27.740 -0.000 0.000 1.929 88 C HN 0.650 nan 8.230 nan 0.000 0.509 89 W N 1.614 123.012 121.300 0.162 0.000 2.800 89 W HA 0.101 4.761 4.660 0.000 0.000 0.249 89 W C 2.055 178.663 176.519 0.148 0.000 1.294 89 W CA 0.865 58.371 57.345 0.268 0.000 1.402 89 W CB -0.371 29.235 29.460 0.243 0.000 1.126 89 W HN 0.408 nan 8.180 nan 0.000 0.652 90 S N 0.408 116.195 115.700 0.145 0.000 2.562 90 S HA 0.081 4.552 4.470 0.000 0.000 0.221 90 S C 1.058 175.696 174.600 0.064 0.000 0.975 90 S CA 0.184 58.365 58.200 -0.032 0.000 0.918 90 S CB -0.182 62.865 63.200 -0.255 0.000 0.772 90 S HN 0.061 nan 8.310 nan 0.000 0.531 91 L N 3.196 124.512 121.223 0.155 0.000 2.533 91 L HA 0.101 4.441 4.340 0.000 0.000 0.239 91 L C 1.597 178.512 176.870 0.076 0.000 1.376 91 L CA -0.151 54.769 54.840 0.134 0.000 1.240 91 L CB -0.929 41.305 42.059 0.292 0.000 1.487 91 L HN 0.285 nan 8.230 nan 0.000 0.419 92 T N -3.605 110.970 114.554 0.034 0.000 3.139 92 T HA -0.168 4.182 4.350 0.000 0.000 0.267 92 T C 1.643 176.301 174.700 -0.069 0.000 1.164 92 T CA 0.531 62.643 62.100 0.020 0.000 1.075 92 T CB -0.103 68.786 68.868 0.036 0.000 0.904 92 T HN 0.612 nan 8.240 nan 0.000 0.540 93 Q N 0.090 119.759 119.800 -0.217 0.000 2.435 93 Q HA 0.004 4.344 4.340 0.000 0.000 0.207 93 Q C -0.274 175.481 176.000 -0.408 0.000 0.956 93 Q CA 0.491 56.083 55.803 -0.351 0.000 0.917 93 Q CB -0.484 27.949 28.738 -0.510 0.000 0.997 93 Q HN 0.716 nan 8.270 nan 0.000 0.497 94 Y N 1.035 121.329 120.300 -0.009 0.000 2.409 94 Y HA 0.192 4.743 4.550 0.000 0.000 0.339 94 Y C 1.455 177.328 175.900 -0.045 0.000 1.033 94 Y CA -0.413 57.663 58.100 -0.041 0.000 1.094 94 Y CB 1.955 40.377 38.460 -0.064 0.000 1.210 94 Y HN 0.066 nan 8.280 nan 0.000 0.456 95 S N 1.157 116.921 115.700 0.106 0.000 2.446 95 S HA 0.089 4.560 4.470 0.000 0.000 0.225 95 S C 0.273 174.880 174.600 0.011 0.000 1.016 95 S CA 0.243 58.473 58.200 0.049 0.000 0.943 95 S CB 0.270 63.489 63.200 0.032 0.000 0.786 95 S HN 0.661 nan 8.310 nan 0.000 0.508 96 K N -0.577 119.810 120.400 -0.022 0.000 2.557 96 K HA 0.572 4.892 4.320 0.000 0.000 0.257 96 K C -2.087 174.410 176.600 -0.171 0.000 0.933 96 K CA -0.722 55.497 56.287 -0.113 0.000 0.820 96 K CB 1.819 34.318 32.500 -0.002 0.000 1.330 96 K HN 0.282 nan 8.250 nan 0.000 0.432 97 C N 1.748 120.739 119.300 -0.515 0.000 3.080 97 C HA 0.607 5.067 4.460 0.000 0.000 0.307 97 C C -0.861 173.757 174.990 -0.620 0.000 1.311 97 C CA -0.845 57.852 59.018 -0.534 0.000 1.533 97 C CB 1.689 29.007 27.740 -0.704 0.000 1.970 97 C HN 0.527 nan 8.230 nan 0.000 0.467 98 V N 1.922 121.512 119.914 -0.541 0.000 2.334 98 V HA 0.339 4.459 4.120 0.000 0.000 0.281 98 V C -0.532 175.425 176.094 -0.229 0.000 1.016 98 V CA -0.155 61.852 62.300 -0.489 0.000 0.832 98 V CB 0.899 32.286 31.823 -0.726 0.000 0.999 98 V HN 0.726 nan 8.190 nan 0.000 0.439 99 F N 6.482 126.183 119.950 -0.415 0.000 2.396 99 F HA 0.682 5.209 4.527 0.000 0.000 0.343 99 F C 0.109 175.665 175.800 -0.407 0.000 1.104 99 F CA -0.204 57.493 58.000 -0.506 0.000 1.161 99 F CB 0.914 39.208 39.000 -1.176 0.000 1.146 99 F HN 0.350 nan 8.300 nan 0.000 0.522 100 M N 5.353 124.553 119.600 -0.667 0.000 2.267 100 M HA 0.234 4.714 4.480 0.000 0.000 0.289 100 M C -1.178 174.947 176.300 -0.292 0.000 1.043 100 M CA -0.977 54.160 55.300 -0.271 0.000 0.928 100 M CB 1.788 34.313 32.600 -0.123 0.000 1.613 100 M HN 0.428 nan 8.290 nan 0.000 0.450 101 D N 1.654 122.090 120.400 0.060 0.000 2.400 101 D HA 0.146 4.786 4.640 0.000 0.000 0.238 101 D C 0.902 177.321 176.300 0.198 0.000 1.157 101 D CA 0.227 54.364 54.000 0.229 0.000 0.889 101 D CB 1.211 42.193 40.800 0.302 0.000 1.199 101 D HN 0.782 nan 8.370 nan 0.000 0.436 102 A N 1.635 124.636 122.820 0.302 0.000 2.216 102 A HA -0.147 4.174 4.320 0.000 0.000 0.214 102 A C 0.862 178.746 177.584 0.500 0.000 1.160 102 A CA 0.932 53.184 52.037 0.358 0.000 0.725 102 A CB -0.236 18.997 19.000 0.389 0.000 0.784 102 A HN 0.523 nan 8.150 nan 0.000 0.472 103 D N -0.431 120.294 120.400 0.543 0.000 2.427 103 D HA 0.091 4.731 4.640 0.000 0.000 0.224 103 D C 0.539 177.170 176.300 0.550 0.000 1.157 103 D CA 0.478 54.815 54.000 0.562 0.000 0.828 103 D CB -0.809 40.288 40.800 0.494 0.000 0.974 103 D HN 0.308 nan 8.370 nan 0.000 0.498 104 T N -2.092 112.704 114.554 0.404 0.000 2.952 104 T HA 0.644 4.994 4.350 0.000 0.000 0.286 104 T C -0.530 174.355 174.700 0.309 0.000 1.024 104 T CA -1.082 61.174 62.100 0.261 0.000 1.029 104 T CB 2.026 70.924 68.868 0.050 0.000 1.094 104 T HN 0.059 nan 8.240 nan 0.000 0.515 105 L N 1.511 122.851 121.223 0.196 0.000 2.470 105 L HA 0.640 4.980 4.340 0.000 0.000 0.268 105 L C -1.197 175.700 176.870 0.045 0.000 0.964 105 L CA -0.756 54.212 54.840 0.213 0.000 0.839 105 L CB 2.066 44.392 42.059 0.444 0.000 1.276 105 L HN 0.672 nan 8.230 nan 0.000 0.403 106 V N 6.691 126.615 119.914 0.017 0.000 2.461 106 V HA 0.252 4.372 4.120 0.000 0.000 0.275 106 V C 0.947 177.010 176.094 -0.052 0.000 1.047 106 V CA -0.127 62.137 62.300 -0.060 0.000 0.955 106 V CB 1.274 33.037 31.823 -0.100 0.000 0.988 106 V HN 0.790 nan 8.190 nan 0.000 0.471 107 L N 4.063 125.164 121.223 -0.203 0.000 2.693 107 L HA 0.627 4.967 4.340 0.000 0.000 0.235 107 L C 0.652 177.067 176.870 -0.757 0.000 1.127 107 L CA 0.366 55.053 54.840 -0.255 0.000 0.914 107 L CB 0.282 42.289 42.059 -0.087 0.000 1.193 107 L HN 0.755 nan 8.230 nan 0.000 0.502 108 A N -0.220 122.075 122.820 -0.875 0.000 2.608 108 A HA 0.347 4.667 4.320 0.000 0.000 0.292 108 A C -1.202 176.163 177.584 -0.365 0.000 1.066 108 A CA -0.653 50.954 52.037 -0.717 0.000 0.676 108 A CB 0.688 19.494 19.000 -0.322 0.000 1.277 108 A HN 0.084 nan 8.150 nan 0.000 0.413 109 N N 0.184 118.815 118.700 -0.115 0.000 2.447 109 N HA 0.292 5.032 4.740 0.000 0.000 0.263 109 N C 0.479 176.029 175.510 0.067 0.000 1.226 109 N CA 0.611 53.682 53.050 0.035 0.000 0.906 109 N CB 0.080 38.619 38.487 0.087 0.000 1.060 109 N HN 0.627 nan 8.380 nan 0.000 0.468 110 I N -0.818 119.850 120.570 0.163 0.000 3.707 110 I HA 0.358 4.528 4.170 0.000 0.000 0.330 110 I C -0.195 176.156 176.117 0.390 0.000 1.572 110 I CA -0.483 60.993 61.300 0.294 0.000 1.104 110 I CB 0.540 38.732 38.000 0.319 0.000 1.240 110 I HN 0.310 nan 8.210 nan 0.000 0.475 111 D N 2.776 123.404 120.400 0.380 0.000 2.263 111 D HA -0.182 4.458 4.640 0.000 0.000 0.208 111 D C 1.653 178.151 176.300 0.331 0.000 0.971 111 D CA 1.513 55.782 54.000 0.447 0.000 0.867 111 D CB -0.001 40.981 40.800 0.302 0.000 0.929 111 D HN 0.651 nan 8.370 nan 0.000 0.492 112 D N 0.356 120.884 120.400 0.212 0.000 2.378 112 D HA -0.145 4.495 4.640 0.000 0.000 0.222 112 D C 1.989 178.300 176.300 0.017 0.000 0.980 112 D CA 0.166 54.241 54.000 0.126 0.000 0.907 112 D CB -0.649 40.226 40.800 0.124 0.000 0.899 112 D HN 0.272 nan 8.370 nan 0.000 0.527 113 L N -0.908 120.276 121.223 -0.064 0.000 2.201 113 L HA -0.034 4.306 4.340 0.000 0.000 0.212 113 L C 1.720 178.356 176.870 -0.391 0.000 1.105 113 L CA 0.594 55.246 54.840 -0.313 0.000 0.775 113 L CB -0.441 41.367 42.059 -0.420 0.000 0.913 113 L HN -0.085 nan 8.230 nan 0.000 0.440 114 F N 0.136 120.000 119.950 -0.143 0.000 2.771 114 F HA -0.103 4.424 4.527 0.000 0.000 0.299 114 F C 2.133 177.870 175.800 -0.104 0.000 1.177 114 F CA 0.640 58.545 58.000 -0.158 0.000 1.450 114 F CB -0.327 38.569 39.000 -0.175 0.000 1.114 114 F HN 0.128 nan 8.300 nan 0.000 0.587 115 E N -0.368 119.844 120.200 0.019 0.000 2.371 115 E HA -0.008 4.342 4.350 0.000 0.000 0.194 115 E C 0.947 177.530 176.600 -0.029 0.000 1.012 115 E CA 0.057 56.462 56.400 0.008 0.000 0.860 115 E CB 0.247 29.950 29.700 0.005 0.000 0.811 115 E HN 0.176 nan 8.360 nan 0.000 0.502 116 R N 1.411 121.863 120.500 -0.080 0.000 2.637 116 R HA 0.251 4.591 4.340 0.000 0.000 0.269 116 R C 0.261 176.526 176.300 -0.058 0.000 1.089 116 R CA 0.180 56.230 56.100 -0.083 0.000 1.177 116 R CB 0.468 30.687 30.300 -0.135 0.000 1.091 116 R HN 0.116 nan 8.270 nan 0.000 0.540 117 E N 0.768 120.948 120.200 -0.032 0.000 2.232 117 E HA 0.106 4.456 4.350 0.000 0.000 0.264 117 E C -0.600 175.998 176.600 -0.003 0.000 0.973 117 E CA -0.785 55.613 56.400 -0.004 0.000 0.849 117 E CB 1.256 30.968 29.700 0.021 0.000 1.198 117 E HN 0.393 nan 8.360 nan 0.000 0.407 118 E N 2.368 122.590 120.200 0.037 0.000 2.694 118 E HA -0.135 4.215 4.350 0.000 0.000 0.250 118 E C -0.473 176.105 176.600 -0.037 0.000 0.963 118 E CA 0.104 56.538 56.400 0.057 0.000 0.949 118 E CB 0.118 29.933 29.700 0.192 0.000 0.911 118 E HN 0.345 nan 8.360 nan 0.000 0.500 119 L N 3.597 124.716 121.223 -0.172 0.000 3.362 119 L HA -0.175 4.165 4.340 0.000 0.000 0.613 119 L C -1.262 175.478 176.870 -0.217 0.000 1.318 119 L CA 0.694 55.288 54.840 -0.409 0.000 1.019 119 L CB -2.028 39.437 42.059 -0.990 0.000 1.696 119 L HN 0.515 nan 8.230 nan 0.000 0.866 120 S N 0.673 116.286 115.700 -0.145 0.000 2.498 120 S HA 0.906 5.376 4.470 0.000 0.000 0.317 120 S C 0.248 174.790 174.600 -0.096 0.000 1.090 120 S CA 0.163 58.339 58.200 -0.040 0.000 1.089 120 S CB 1.997 65.169 63.200 -0.047 0.000 0.997 120 S HN 0.817 nan 8.310 nan 0.000 0.470 121 A N 2.087 124.871 122.820 -0.060 0.000 2.606 121 A HA 0.878 5.198 4.320 0.000 0.000 0.293 121 A C -0.667 176.988 177.584 0.119 0.000 1.082 121 A CA -0.717 51.265 52.037 -0.092 0.000 0.685 121 A CB 0.847 19.566 19.000 -0.470 0.000 1.284 121 A HN 0.969 nan 8.150 nan 0.000 0.408 122 A N 1.304 124.229 122.820 0.175 0.000 2.322 122 A HA 0.752 5.072 4.320 0.000 0.000 0.269 122 A C -2.619 175.149 177.584 0.307 0.000 1.094 122 A CA -1.452 50.771 52.037 0.310 0.000 0.807 122 A CB -0.402 18.800 19.000 0.337 0.000 1.047 122 A HN 0.488 nan 8.150 nan 0.000 0.487 123 P HA 0.187 nan 4.420 nan 0.000 0.271 123 P C -0.909 176.550 177.300 0.264 0.000 1.216 123 P CA 0.010 63.343 63.100 0.389 0.000 0.776 123 P CB 0.518 32.457 31.700 0.400 0.000 0.881 124 D N 3.266 123.777 120.400 0.185 0.000 2.264 124 D HA 0.274 4.914 4.640 0.000 0.000 0.250 124 D C -2.283 174.105 176.300 0.147 0.000 1.113 124 D CA -2.248 51.863 54.000 0.184 0.000 0.871 124 D CB 0.181 41.059 40.800 0.131 0.000 1.167 124 D HN 0.154 nan 8.370 nan 0.000 0.447 125 P HA 0.260 nan 4.420 nan 0.000 0.272 125 P C 0.665 178.027 177.300 0.104 0.000 1.230 125 P CA 0.082 63.221 63.100 0.064 0.000 0.788 125 P CB 1.218 32.979 31.700 0.102 0.000 0.949 126 G N 0.128 108.977 108.800 0.081 0.000 4.165 126 G HA2 -0.196 3.765 3.960 0.000 0.000 0.211 126 G HA3 -0.196 3.765 3.960 0.000 0.000 0.211 126 G C -0.732 174.279 174.900 0.185 0.000 1.469 126 G CA -0.131 45.046 45.100 0.128 0.000 0.964 126 G HN 0.578 nan 8.290 nan 0.000 0.613 127 W N 2.713 124.040 121.300 0.045 0.000 2.423 127 W HA 0.566 5.226 4.660 0.000 0.000 0.286 127 W C -2.375 174.194 176.519 0.083 0.000 1.001 127 W CA -1.549 55.827 57.345 0.052 0.000 1.643 127 W CB 1.342 30.829 29.460 0.047 0.000 1.593 127 W HN 0.187 nan 8.180 nan 0.000 0.403 128 P HA -0.168 nan 4.420 nan 0.000 0.222 128 P C 0.742 178.230 177.300 0.314 0.000 1.142 128 P CA 1.690 64.868 63.100 0.129 0.000 0.788 128 P CB 0.341 32.044 31.700 0.005 0.000 0.767 129 D N -2.207 118.377 120.400 0.306 0.000 2.328 129 D HA 0.044 4.684 4.640 0.000 0.000 0.226 129 D C -0.093 176.605 176.300 0.662 0.000 1.066 129 D CA 0.272 54.571 54.000 0.498 0.000 0.861 129 D CB -0.288 40.715 40.800 0.339 0.000 0.912 129 D HN 0.133 nan 8.370 nan 0.000 0.521 130 C N 0.911 120.513 119.300 0.503 0.000 2.456 130 C HA 0.549 5.010 4.460 0.000 0.000 0.325 130 C C -0.064 174.773 174.990 -0.254 0.000 1.217 130 C CA -1.231 57.855 59.018 0.114 0.000 1.687 130 C CB 0.131 27.942 27.740 0.118 0.000 2.270 130 C HN 0.226 nan 8.230 nan 0.000 0.499 131 F N 1.446 120.933 119.950 -0.772 0.000 2.377 131 F HA 0.454 4.981 4.527 0.000 0.000 0.328 131 F C 0.230 175.819 175.800 -0.352 0.000 1.094 131 F CA -0.931 56.469 58.000 -1.000 0.000 1.093 131 F CB 0.400 38.376 39.000 -1.706 0.000 1.214 131 F HN 0.536 nan 8.300 nan 0.000 0.518 132 N N 1.204 119.950 118.700 0.076 0.000 2.458 132 N HA 0.019 4.759 4.740 0.000 0.000 0.270 132 N C 0.587 176.259 175.510 0.269 0.000 1.102 132 N CA 0.282 53.427 53.050 0.157 0.000 0.967 132 N CB 1.397 40.034 38.487 0.249 0.000 1.078 132 N HN 0.870 nan 8.380 nan 0.000 0.471 133 S N 1.800 117.632 115.700 0.221 0.000 2.660 133 S HA 0.027 4.497 4.470 0.000 0.000 0.223 133 S C 1.652 176.493 174.600 0.401 0.000 0.963 133 S CA 0.214 58.604 58.200 0.316 0.000 0.932 133 S CB -0.104 63.182 63.200 0.144 0.000 0.775 133 S HN 0.638 nan 8.310 nan 0.000 0.531 134 G N 0.798 109.751 108.800 0.254 0.000 2.422 134 G HA2 0.192 4.152 3.960 0.000 0.000 0.218 134 G HA3 0.192 4.152 3.960 0.000 0.000 0.218 134 G C 0.241 175.167 174.900 0.043 0.000 1.140 134 G CA 0.668 45.756 45.100 -0.019 0.000 0.775 134 G HN 0.516 nan 8.290 nan 0.000 0.545 135 V N 0.482 120.487 119.914 0.152 0.000 2.655 135 V HA 0.617 4.737 4.120 0.000 0.000 0.301 135 V C -1.247 174.967 176.094 0.200 0.000 1.082 135 V CA -0.857 61.496 62.300 0.088 0.000 0.899 135 V CB 1.429 33.275 31.823 0.038 0.000 1.014 135 V HN 0.368 nan 8.190 nan 0.000 0.429 136 F N 2.951 122.937 119.950 0.059 0.000 2.641 136 F HA 0.880 5.407 4.527 0.000 0.000 0.308 136 F C -1.165 174.617 175.800 -0.030 0.000 1.105 136 F CA -1.289 56.687 58.000 -0.039 0.000 0.964 136 F CB 1.457 40.400 39.000 -0.095 0.000 1.294 136 F HN 0.155 nan 8.300 nan 0.000 0.442 137 V N 3.677 123.637 119.914 0.078 0.000 2.407 137 V HA 0.538 4.658 4.120 0.000 0.000 0.278 137 V C -0.693 175.467 176.094 0.110 0.000 1.037 137 V CA -0.511 61.748 62.300 -0.068 0.000 0.900 137 V CB 0.570 32.275 31.823 -0.196 0.000 0.983 137 V HN 0.906 nan 8.190 nan 0.000 0.459 138 Y N 2.347 122.598 120.300 -0.082 0.000 2.677 138 Y HA 0.760 5.310 4.550 0.000 0.000 0.334 138 Y C -0.828 175.048 175.900 -0.039 0.000 1.154 138 Y CA -1.367 56.713 58.100 -0.033 0.000 1.070 138 Y CB 1.815 40.173 38.460 -0.170 0.000 1.294 138 Y HN 0.455 nan 8.280 nan 0.000 0.475 139 Q N 2.129 121.990 119.800 0.102 0.000 2.327 139 Q HA 0.408 4.748 4.340 0.000 0.000 0.270 139 Q C -2.844 173.313 176.000 0.262 0.000 1.022 139 Q CA -2.245 53.589 55.803 0.052 0.000 0.773 139 Q CB 2.239 31.078 28.738 0.169 0.000 1.251 139 Q HN 0.406 nan 8.270 nan 0.000 0.457 140 P HA -0.058 nan 4.420 nan 0.000 0.262 140 P C -0.823 176.700 177.300 0.373 0.000 1.182 140 P CA 0.499 63.793 63.100 0.323 0.000 0.761 140 P CB 0.643 32.467 31.700 0.207 0.000 0.795 141 S N 2.166 118.166 115.700 0.499 0.000 2.584 141 S HA 0.171 4.642 4.470 0.000 0.000 0.280 141 S C 0.642 175.428 174.600 0.309 0.000 1.162 141 S CA -0.742 57.669 58.200 0.352 0.000 0.951 141 S CB 0.575 63.985 63.200 0.350 0.000 1.108 141 S HN 0.003 nan 8.310 nan 0.000 0.464 142 V N 4.771 124.805 119.914 0.200 0.000 2.343 142 V HA -0.103 4.018 4.120 0.000 0.000 0.247 142 V C 2.460 178.657 176.094 0.172 0.000 1.051 142 V CA 2.325 64.731 62.300 0.178 0.000 1.036 142 V CB -0.750 31.139 31.823 0.110 0.000 0.654 142 V HN 0.931 nan 8.190 nan 0.000 0.451 143 E N -0.047 120.228 120.200 0.125 0.000 2.051 143 E HA -0.198 4.152 4.350 0.000 0.000 0.192 143 E C 2.318 178.932 176.600 0.024 0.000 0.991 143 E CA 1.898 58.342 56.400 0.072 0.000 0.799 143 E CB -0.280 29.465 29.700 0.075 0.000 0.748 143 E HN 0.589 nan 8.360 nan 0.000 0.449 144 T N 0.363 114.946 114.554 0.049 0.000 2.777 144 T HA -0.193 4.157 4.350 0.000 0.000 0.266 144 T C 1.583 176.063 174.700 -0.367 0.000 1.040 144 T CA 1.248 63.267 62.100 -0.135 0.000 1.141 144 T CB -0.443 68.383 68.868 -0.070 0.000 0.868 144 T HN 0.277 nan 8.240 nan 0.000 0.444 145 Y N 2.966 123.115 120.300 -0.251 0.000 2.128 145 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 145 Y C 2.176 177.919 175.900 -0.262 0.000 1.154 145 Y CA 1.385 59.339 58.100 -0.242 0.000 1.149 145 Y CB -0.571 37.870 38.460 -0.032 0.000 0.976 145 Y HN 0.097 nan 8.280 nan 0.000 0.505 146 N N 0.371 118.942 118.700 -0.215 0.000 2.166 146 N HA -0.181 4.559 4.740 0.000 0.000 0.186 146 N C 1.748 177.083 175.510 -0.292 0.000 1.019 146 N CA 1.746 54.644 53.050 -0.253 0.000 0.856 146 N CB -0.428 38.020 38.487 -0.065 0.000 0.993 146 N HN 0.606 nan 8.380 nan 0.000 0.426 147 Q N 0.161 119.775 119.800 -0.309 0.000 2.119 147 Q HA 0.050 4.391 4.340 0.000 0.000 0.201 147 Q C 2.115 177.795 176.000 -0.534 0.000 0.972 147 Q CA 0.708 56.328 55.803 -0.305 0.000 0.847 147 Q CB -0.018 28.602 28.738 -0.197 0.000 0.903 147 Q HN 0.336 nan 8.270 nan 0.000 0.433 148 L N -0.224 120.487 121.223 -0.854 0.000 2.093 148 L HA -0.173 4.167 4.340 0.000 0.000 0.208 148 L C 2.080 178.611 176.870 -0.564 0.000 1.085 148 L CA 0.418 54.716 54.840 -0.904 0.000 0.755 148 L CB -0.194 41.265 42.059 -1.001 0.000 0.904 148 L HN 0.238 nan 8.230 nan 0.000 0.435 149 L N -0.627 120.258 121.223 -0.564 0.000 2.093 149 L HA -0.230 4.111 4.340 0.000 0.000 0.208 149 L C 2.527 179.235 176.870 -0.270 0.000 1.085 149 L CA 1.747 56.322 54.840 -0.442 0.000 0.755 149 L CB -0.650 41.081 42.059 -0.547 0.000 0.904 149 L HN 0.270 nan 8.230 nan 0.000 0.435 150 H N -1.764 117.129 119.070 -0.295 0.000 2.357 150 H HA -0.101 4.456 4.556 0.000 0.000 0.301 150 H C 2.063 177.294 175.328 -0.161 0.000 1.082 150 H CA 1.916 57.850 56.048 -0.191 0.000 1.342 150 H CB 0.021 29.691 29.762 -0.154 0.000 1.389 150 H HN 0.103 nan 8.280 nan 0.000 0.511 151 V N 0.606 120.408 119.914 -0.186 0.000 2.427 151 V HA -0.204 3.916 4.120 0.000 0.000 0.248 151 V C 2.695 178.662 176.094 -0.212 0.000 1.051 151 V CA 1.495 63.691 62.300 -0.173 0.000 1.048 151 V CB -1.135 30.640 31.823 -0.081 0.000 0.666 151 V HN 0.686 nan 8.190 nan 0.000 0.456 152 A N -0.693 121.987 122.820 -0.233 0.000 1.933 152 A HA -0.224 4.096 4.320 0.000 0.000 0.218 152 A C 2.554 180.024 177.584 -0.190 0.000 1.175 152 A CA 2.211 54.127 52.037 -0.202 0.000 0.628 152 A CB -0.679 18.195 19.000 -0.210 0.000 0.814 152 A HN 0.479 nan 8.150 nan 0.000 0.444 153 S N -0.902 114.663 115.700 -0.226 0.000 2.345 153 S HA -0.184 4.286 4.470 0.000 0.000 0.220 153 S C 2.078 176.549 174.600 -0.216 0.000 1.031 153 S CA 1.628 59.704 58.200 -0.208 0.000 0.996 153 S CB -0.296 62.774 63.200 -0.216 0.000 0.882 153 S HN 0.679 nan 8.310 nan 0.000 0.445 154 E N -0.314 119.702 120.200 -0.306 0.000 2.046 154 E HA -0.093 4.257 4.350 0.000 0.000 0.190 154 E C 2.136 178.642 176.600 -0.156 0.000 0.982 154 E CA 1.004 57.252 56.400 -0.252 0.000 0.800 154 E CB -0.049 29.436 29.700 -0.359 0.000 0.756 154 E HN 0.619 nan 8.360 nan 0.000 0.449 155 Q N -0.784 118.930 119.800 -0.144 0.000 2.396 155 Q HA 0.216 4.556 4.340 0.000 0.000 0.220 155 Q C 0.823 176.776 176.000 -0.079 0.000 0.900 155 Q CA 0.266 56.016 55.803 -0.088 0.000 0.925 155 Q CB 1.418 30.120 28.738 -0.059 0.000 1.065 155 Q HN 0.327 nan 8.270 nan 0.000 0.535 156 G N 1.483 110.220 108.800 -0.105 0.000 2.642 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.231 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.231 156 G C -0.545 174.292 174.900 -0.105 0.000 1.338 156 G CA -0.133 44.905 45.100 -0.102 0.000 0.883 156 G HN 0.220 nan 8.290 nan 0.000 0.570 157 S N -0.471 115.157 115.700 -0.119 0.000 2.498 157 S HA 0.595 5.065 4.470 0.000 0.000 0.317 157 S C 1.105 175.610 174.600 -0.158 0.000 1.090 157 S CA 0.428 58.512 58.200 -0.193 0.000 1.089 157 S CB 0.605 63.658 63.200 -0.245 0.000 0.997 157 S HN 1.685 nan 8.310 nan 0.000 0.470 158 F N 3.664 123.549 119.950 -0.109 0.000 2.373 158 F HA 0.085 4.612 4.527 0.000 0.000 0.300 158 F C 1.248 176.981 175.800 -0.112 0.000 1.080 158 F CA 1.216 59.147 58.000 -0.115 0.000 1.417 158 F CB -0.245 38.672 39.000 -0.139 0.000 1.070 158 F HN 0.565 nan 8.300 nan 0.000 0.546 159 D N -1.273 118.913 120.400 -0.356 0.000 2.503 159 D HA 0.201 4.841 4.640 0.000 0.000 0.218 159 D C 1.758 177.960 176.300 -0.164 0.000 1.183 159 D CA 0.287 54.167 54.000 -0.200 0.000 0.827 159 D CB -0.107 40.517 40.800 -0.293 0.000 1.034 159 D HN 0.390 nan 8.370 nan 0.000 0.510 160 G N -0.482 108.219 108.800 -0.165 0.000 2.189 160 G HA2 -0.152 3.808 3.960 0.000 0.000 0.267 160 G HA3 -0.152 3.808 3.960 0.000 0.000 0.267 160 G C 0.608 175.433 174.900 -0.124 0.000 0.975 160 G CA 0.350 45.379 45.100 -0.117 0.000 0.644 160 G HN 0.883 nan 8.290 nan 0.000 0.537 161 G N -1.294 107.402 108.800 -0.174 0.000 3.140 161 G HA2 0.707 4.668 3.960 0.000 0.000 0.271 161 G HA3 0.707 4.668 3.960 0.000 0.000 0.271 161 G C 1.117 175.912 174.900 -0.175 0.000 1.370 161 G CA 0.726 45.743 45.100 -0.139 0.000 1.014 161 G HN 1.154 nan 8.290 nan 0.000 0.541 162 S N -1.299 114.329 115.700 -0.121 0.000 2.402 162 S HA -0.183 4.287 4.470 0.000 0.000 0.229 162 S C 2.027 176.518 174.600 -0.182 0.000 1.021 162 S CA 1.773 59.899 58.200 -0.123 0.000 0.974 162 S CB -0.360 62.804 63.200 -0.060 0.000 0.800 162 S HN 0.616 nan 8.310 nan 0.000 0.484 163 Q N 1.471 121.150 119.800 -0.201 0.000 2.061 163 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 163 Q C 2.244 177.937 176.000 -0.510 0.000 0.984 163 Q CA 1.743 57.366 55.803 -0.300 0.000 0.846 163 Q CB -0.924 27.677 28.738 -0.228 0.000 0.902 163 Q HN 0.710 nan 8.270 nan 0.000 0.421 164 G N 0.820 109.193 108.800 -0.712 0.000 2.418 164 G HA2 -0.262 3.699 3.960 0.000 0.000 0.217 164 G HA3 -0.262 3.699 3.960 0.000 0.000 0.217 164 G C 1.310 175.824 174.900 -0.644 0.000 1.158 164 G CA 0.848 45.154 45.100 -1.323 0.000 0.771 164 G HN 0.378 nan 8.290 nan 0.000 0.545 165 L N 0.449 121.440 121.223 -0.387 0.000 2.027 165 L HA 0.142 4.482 4.340 0.000 0.000 0.206 165 L C 2.697 179.496 176.870 -0.118 0.000 1.074 165 L CA 1.341 56.053 54.840 -0.212 0.000 0.745 165 L CB -0.423 41.513 42.059 -0.205 0.000 0.898 165 L HN 0.201 nan 8.230 nan 0.000 0.433 166 L N -0.490 120.668 121.223 -0.107 0.000 2.093 166 L HA -0.192 4.148 4.340 0.000 0.000 0.208 166 L C 2.357 179.365 176.870 0.231 0.000 1.085 166 L CA 1.224 56.142 54.840 0.131 0.000 0.755 166 L CB -0.795 41.357 42.059 0.155 0.000 0.904 166 L HN 0.401 nan 8.230 nan 0.000 0.435 167 N N -0.616 117.977 118.700 -0.179 0.000 2.244 167 N HA -0.128 4.613 4.740 0.000 0.000 0.183 167 N C 1.756 177.342 175.510 0.127 0.000 1.016 167 N CA 1.745 54.695 53.050 -0.167 0.000 0.866 167 N CB -0.022 38.287 38.487 -0.295 0.000 0.980 167 N HN 0.319 nan 8.380 nan 0.000 0.430 168 T N 0.553 115.181 114.554 0.124 0.000 2.777 168 T HA -0.088 4.262 4.350 0.000 0.000 0.266 168 T C 1.615 176.364 174.700 0.082 0.000 1.040 168 T CA 0.735 62.910 62.100 0.126 0.000 1.141 168 T CB -0.288 68.649 68.868 0.114 0.000 0.868 168 T HN 0.210 nan 8.240 nan 0.000 0.444 169 F N 0.643 120.524 119.950 -0.115 0.000 2.128 169 F HA 0.193 4.720 4.527 0.000 0.000 0.295 169 F C 0.450 176.069 175.800 -0.301 0.000 1.100 169 F CA 0.824 58.641 58.000 -0.305 0.000 1.260 169 F CB 0.054 38.710 39.000 -0.573 0.000 1.009 169 F HN 0.047 nan 8.300 nan 0.000 0.476 170 F N 2.255 122.305 119.950 0.168 0.000 2.640 170 F HA 0.155 4.682 4.527 0.000 0.000 0.331 170 F C 1.010 176.961 175.800 0.252 0.000 1.200 170 F CA -0.678 57.416 58.000 0.156 0.000 1.278 170 F CB -0.586 38.585 39.000 0.286 0.000 1.571 170 F HN 0.096 nan 8.300 nan 0.000 0.576 171 N N -0.597 118.232 118.700 0.216 0.000 2.521 171 N HA -0.139 4.601 4.740 0.000 0.000 0.188 171 N C 1.411 177.069 175.510 0.246 0.000 1.146 171 N CA 0.900 54.084 53.050 0.224 0.000 0.893 171 N CB -0.430 38.117 38.487 0.100 0.000 0.975 171 N HN 0.351 nan 8.380 nan 0.000 0.451 172 S N -1.885 113.963 115.700 0.246 0.000 2.558 172 S HA 0.001 4.471 4.470 0.000 0.000 0.217 172 S C 1.517 176.283 174.600 0.277 0.000 0.975 172 S CA -0.527 57.794 58.200 0.202 0.000 0.912 172 S CB -0.765 62.513 63.200 0.131 0.000 0.776 172 S HN 0.496 nan 8.310 nan 0.000 0.526 173 W N 2.850 124.282 121.300 0.221 0.000 2.290 173 W HA -0.304 4.356 4.660 0.000 0.000 0.323 173 W C 2.380 179.086 176.519 0.313 0.000 1.260 173 W CA 2.389 59.882 57.345 0.246 0.000 1.266 173 W CB -0.740 28.921 29.460 0.336 0.000 1.149 173 W HN 0.381 nan 8.180 nan 0.000 0.482 174 A N -0.912 122.129 122.820 0.368 0.000 1.972 174 A HA -0.168 4.152 4.320 0.000 0.000 0.219 174 A C 1.852 179.430 177.584 -0.010 0.000 1.169 174 A CA 2.546 54.662 52.037 0.132 0.000 0.635 174 A CB -1.313 17.886 19.000 0.332 0.000 0.810 174 A HN 0.455 nan 8.150 nan 0.000 0.446 175 T N -4.644 109.925 114.554 0.024 0.000 3.044 175 T HA 0.318 4.669 4.350 0.000 0.000 0.260 175 T C 0.183 174.853 174.700 -0.050 0.000 1.019 175 T CA 0.450 62.536 62.100 -0.024 0.000 0.921 175 T CB 0.135 69.014 68.868 0.018 0.000 1.053 175 T HN 0.139 nan 8.240 nan 0.000 0.533 176 T N 2.553 117.075 114.554 -0.053 0.000 2.921 176 T HA 0.508 4.858 4.350 0.000 0.000 0.297 176 T C -1.473 173.184 174.700 -0.072 0.000 1.013 176 T CA -0.498 61.576 62.100 -0.044 0.000 0.990 176 T CB 1.642 70.519 68.868 0.016 0.000 1.023 176 T HN 0.215 nan 8.240 nan 0.000 0.447 177 D N 1.469 121.823 120.400 -0.078 0.000 4.478 177 D HA -0.150 4.490 4.640 0.000 0.000 0.238 177 D C 0.519 176.749 176.300 -0.117 0.000 1.056 177 D CA 0.052 54.010 54.000 -0.070 0.000 1.245 177 D CB -0.378 40.411 40.800 -0.017 0.000 0.794 177 D HN 0.566 nan 8.370 nan 0.000 0.394 178 I N 3.827 124.301 120.570 -0.160 0.000 2.530 178 I HA -0.195 3.975 4.170 0.000 0.000 0.257 178 I C 2.221 178.288 176.117 -0.084 0.000 1.179 178 I CA 1.169 62.338 61.300 -0.218 0.000 1.440 178 I CB 0.048 37.929 38.000 -0.197 0.000 1.087 178 I HN 0.330 nan 8.210 nan 0.000 0.440 179 R N 0.616 121.092 120.500 -0.040 0.000 2.189 179 R HA -0.073 4.268 4.340 0.000 0.000 0.223 179 R C 1.831 178.150 176.300 0.031 0.000 1.092 179 R CA 0.859 56.956 56.100 -0.006 0.000 0.989 179 R CB -0.560 29.732 30.300 -0.013 0.000 0.876 179 R HN 0.446 nan 8.270 nan 0.000 0.457 180 K N -0.257 120.180 120.400 0.062 0.000 2.487 180 K HA -0.006 4.314 4.320 0.000 0.000 0.192 180 K C -0.191 176.584 176.600 0.292 0.000 1.027 180 K CA 0.201 56.568 56.287 0.134 0.000 1.054 180 K CB 0.059 32.645 32.500 0.144 0.000 0.824 180 K HN 0.135 nan 8.250 nan 0.000 0.510 181 H N 1.014 120.109 119.070 0.043 0.000 2.820 181 H HA 0.188 4.744 4.556 0.000 0.000 0.278 181 H C -0.426 174.995 175.328 0.154 0.000 1.142 181 H CA -0.271 55.875 56.048 0.163 0.000 1.346 181 H CB 0.084 29.808 29.762 -0.063 0.000 1.438 181 H HN -0.047 nan 8.280 nan 0.000 0.473 182 L N 5.706 127.080 121.223 0.251 0.000 2.416 182 L HA 0.217 4.558 4.340 0.000 0.000 0.272 182 L C -1.826 175.180 176.870 0.227 0.000 1.161 182 L CA -1.955 52.950 54.840 0.108 0.000 0.845 182 L CB 0.486 42.556 42.059 0.018 0.000 1.119 182 L HN 0.397 nan 8.230 nan 0.000 0.464 183 P HA -0.100 nan 4.420 nan 0.000 0.265 183 P C 0.494 178.028 177.300 0.390 0.000 1.187 183 P CA 0.256 63.548 63.100 0.320 0.000 0.766 183 P CB 0.351 32.271 31.700 0.366 0.000 0.820 184 F N 3.969 124.011 119.950 0.154 0.000 2.192 184 F HA -0.231 4.296 4.527 0.000 0.000 0.301 184 F C 1.741 177.597 175.800 0.094 0.000 1.079 184 F CA 0.942 59.016 58.000 0.123 0.000 1.303 184 F CB -0.065 38.980 39.000 0.075 0.000 1.024 184 F HN 0.277 nan 8.300 nan 0.000 0.494 185 I N -2.676 117.912 120.570 0.030 0.000 3.083 185 I HA -0.228 3.943 4.170 0.000 0.000 0.273 185 I C 1.044 177.012 176.117 -0.248 0.000 1.297 185 I CA 1.069 62.264 61.300 -0.174 0.000 1.452 185 I CB -0.993 36.910 38.000 -0.162 0.000 1.078 185 I HN 0.076 nan 8.210 nan 0.000 0.484 186 Y N 1.234 121.484 120.300 -0.084 0.000 2.466 186 Y HA 0.208 4.758 4.550 0.000 0.000 0.272 186 Y C 0.816 176.660 175.900 -0.094 0.000 1.169 186 Y CA -0.026 58.034 58.100 -0.068 0.000 1.285 186 Y CB 0.253 38.705 38.460 -0.012 0.000 1.078 186 Y HN 0.318 nan 8.280 nan 0.000 0.523 187 N N 0.426 119.098 118.700 -0.046 0.000 2.728 187 N HA 0.017 4.758 4.740 0.000 0.000 0.221 187 N C -1.847 173.475 175.510 -0.312 0.000 1.412 187 N CA -0.194 52.804 53.050 -0.086 0.000 1.003 187 N CB -0.341 38.180 38.487 0.057 0.000 1.525 187 N HN 0.016 nan 8.380 nan 0.000 0.552 188 L N 1.660 122.587 121.223 -0.493 0.000 2.456 188 L HA 0.371 4.711 4.340 0.000 0.000 0.277 188 L C 0.395 176.979 176.870 -0.477 0.000 1.124 188 L CA 0.270 54.645 54.840 -0.774 0.000 0.880 188 L CB 0.225 41.926 42.059 -0.597 0.000 1.192 188 L HN 0.341 nan 8.230 nan 0.000 0.463 189 S N 2.673 118.157 115.700 -0.360 0.000 2.525 189 S HA 0.046 4.516 4.470 0.000 0.000 0.285 189 S C 1.542 176.043 174.600 -0.165 0.000 1.283 189 S CA 0.151 58.285 58.200 -0.110 0.000 1.072 189 S CB 0.401 63.671 63.200 0.117 0.000 0.867 189 S HN 0.913 nan 8.310 nan 0.000 0.492 190 S N 6.287 121.867 115.700 -0.201 0.000 2.399 190 S HA -0.119 4.351 4.470 0.000 0.000 0.231 190 S C 1.798 176.358 174.600 -0.067 0.000 1.022 190 S CA 0.701 58.821 58.200 -0.133 0.000 0.983 190 S CB -0.457 62.706 63.200 -0.061 0.000 0.803 190 S HN 0.756 nan 8.310 nan 0.000 0.480 191 I N 2.520 123.013 120.570 -0.129 0.000 2.179 191 I HA -0.097 4.073 4.170 0.000 0.000 0.242 191 I C 2.663 178.391 176.117 -0.648 0.000 1.088 191 I CA 1.160 62.194 61.300 -0.443 0.000 1.357 191 I CB -1.916 35.966 38.000 -0.197 0.000 1.051 191 I HN 0.314 nan 8.210 nan 0.000 0.409 192 S N 0.951 116.518 115.700 -0.222 0.000 2.400 192 S HA -0.111 4.359 4.470 0.000 0.000 0.232 192 S C 2.086 176.617 174.600 -0.115 0.000 1.025 192 S CA 1.053 59.218 58.200 -0.057 0.000 0.993 192 S CB -0.338 63.008 63.200 0.243 0.000 0.808 192 S HN 0.371 nan 8.310 nan 0.000 0.478 193 I N 0.670 121.097 120.570 -0.238 0.000 2.226 193 I HA -0.229 3.942 4.170 0.000 0.000 0.245 193 I C 2.307 178.173 176.117 -0.418 0.000 1.100 193 I CA 1.503 62.500 61.300 -0.506 0.000 1.374 193 I CB -0.366 37.275 38.000 -0.598 0.000 1.057 193 I HN 0.500 nan 8.210 nan 0.000 0.413 194 Y N -1.805 118.398 120.300 -0.163 0.000 2.510 194 Y HA 0.231 4.781 4.550 0.000 0.000 0.273 194 Y C 2.275 178.202 175.900 0.044 0.000 1.119 194 Y CA 0.369 58.445 58.100 -0.040 0.000 1.286 194 Y CB -0.652 37.819 38.460 0.018 0.000 1.061 194 Y HN -0.080 nan 8.280 nan 0.000 0.542 195 S N -0.350 115.204 115.700 -0.243 0.000 2.339 195 S HA -0.012 4.459 4.470 0.000 0.000 0.213 195 S C 0.555 175.228 174.600 0.122 0.000 1.033 195 S CA 0.026 58.191 58.200 -0.060 0.000 0.950 195 S CB -0.631 62.453 63.200 -0.194 0.000 0.893 195 S HN 0.585 nan 8.310 nan 0.000 0.492 196 Y N 2.678 122.969 120.300 -0.015 0.000 2.736 196 Y HA 0.269 4.820 4.550 0.000 0.000 0.339 196 Y C 0.946 176.909 175.900 0.105 0.000 1.301 196 Y CA -0.843 57.289 58.100 0.052 0.000 1.676 196 Y CB 0.150 38.646 38.460 0.060 0.000 1.725 196 Y HN 0.268 nan 8.280 nan 0.000 0.466 197 L N 6.076 127.494 121.223 0.326 0.000 2.046 197 L HA -0.052 4.288 4.340 0.000 0.000 0.208 197 L C -1.119 175.885 176.870 0.223 0.000 1.077 197 L CA 1.778 56.766 54.840 0.247 0.000 0.747 197 L CB -1.148 41.047 42.059 0.228 0.000 0.896 197 L HN 0.382 nan 8.230 nan 0.000 0.432 198 P HA -0.176 nan 4.420 nan 0.000 0.215 198 P C 1.523 178.814 177.300 -0.016 0.000 1.153 198 P CA 1.994 65.181 63.100 0.145 0.000 0.853 198 P CB -0.126 31.724 31.700 0.249 0.000 0.788 199 A N -1.357 121.349 122.820 -0.188 0.000 1.930 199 A HA -0.198 4.122 4.320 0.000 0.000 0.217 199 A C 2.095 179.618 177.584 -0.101 0.000 1.175 199 A CA 1.300 53.135 52.037 -0.335 0.000 0.627 199 A CB -1.811 16.538 19.000 -1.084 0.000 0.815 199 A HN 0.153 nan 8.150 nan 0.000 0.443 200 F N 0.918 120.778 119.950 -0.150 0.000 2.134 200 F HA -0.117 4.411 4.527 0.000 0.000 0.299 200 F C 2.058 177.810 175.800 -0.080 0.000 1.097 200 F CA 2.002 59.960 58.000 -0.070 0.000 1.264 200 F CB -0.166 38.773 39.000 -0.102 0.000 1.001 200 F HN 0.130 nan 8.300 nan 0.000 0.479 201 K N 0.012 120.322 120.400 -0.150 0.000 2.147 201 K HA -0.090 4.230 4.320 0.000 0.000 0.205 201 K C 2.231 178.633 176.600 -0.330 0.000 1.049 201 K CA 1.111 57.272 56.287 -0.210 0.000 0.936 201 K CB -0.419 32.061 32.500 -0.034 0.000 0.722 201 K HN 0.360 nan 8.250 nan 0.000 0.446 202 A N 0.265 122.820 122.820 -0.442 0.000 1.903 202 A HA 0.008 4.328 4.320 0.000 0.000 0.213 202 A C 1.496 178.578 177.584 -0.837 0.000 1.185 202 A CA 0.943 52.533 52.037 -0.744 0.000 0.628 202 A CB -0.159 18.156 19.000 -1.142 0.000 0.830 202 A HN 0.258 nan 8.150 nan 0.000 0.446 203 F N -1.518 118.331 119.950 -0.168 0.000 2.767 203 F HA 0.266 4.793 4.527 0.000 0.000 0.323 203 F C 2.252 177.933 175.800 -0.199 0.000 1.091 203 F CA 0.051 57.969 58.000 -0.137 0.000 1.192 203 F CB -0.068 38.895 39.000 -0.062 0.000 1.056 203 F HN 0.220 nan 8.300 nan 0.000 0.571 204 G N 0.741 109.366 108.800 -0.293 0.000 2.462 204 G HA2 -0.226 3.735 3.960 0.000 0.000 0.220 204 G HA3 -0.226 3.735 3.960 0.000 0.000 0.220 204 G C 1.833 176.578 174.900 -0.258 0.000 1.121 204 G CA 0.955 45.747 45.100 -0.513 0.000 0.758 204 G HN 0.396 nan 8.290 nan 0.000 0.559 205 A N 0.745 123.425 122.820 -0.233 0.000 2.125 205 A HA -0.004 4.316 4.320 0.000 0.000 0.219 205 A C 1.882 179.450 177.584 -0.027 0.000 1.156 205 A CA 1.285 53.269 52.037 -0.088 0.000 0.671 205 A CB -0.376 18.570 19.000 -0.090 0.000 0.794 205 A HN 0.537 nan 8.150 nan 0.000 0.459 206 N N 0.024 118.706 118.700 -0.030 0.000 2.314 206 N HA 0.327 5.067 4.740 0.000 0.000 0.200 206 N C 0.296 175.755 175.510 -0.085 0.000 1.135 206 N CA 0.025 53.053 53.050 -0.037 0.000 0.835 206 N CB 0.196 38.679 38.487 -0.007 0.000 0.989 206 N HN 0.439 nan 8.380 nan 0.000 0.478 207 A N 1.247 124.028 122.820 -0.065 0.000 2.546 207 A HA 0.021 4.342 4.320 0.000 0.000 0.243 207 A C 0.955 178.418 177.584 -0.201 0.000 1.063 207 A CA 0.341 52.292 52.037 -0.142 0.000 0.757 207 A CB 0.401 19.328 19.000 -0.120 0.000 0.991 207 A HN 0.277 nan 8.150 nan 0.000 0.503 208 K N 1.164 121.380 120.400 -0.308 0.000 2.399 208 K HA 0.289 4.609 4.320 0.000 0.000 0.196 208 K C -0.635 175.797 176.600 -0.279 0.000 1.117 208 K CA 0.457 56.541 56.287 -0.337 0.000 0.965 208 K CB 0.772 32.951 32.500 -0.535 0.000 0.983 208 K HN 0.477 nan 8.250 nan 0.000 0.531 209 V N 1.876 121.623 119.914 -0.277 0.000 2.733 209 V HA 0.279 4.400 4.120 0.000 0.000 0.306 209 V C -0.867 175.036 176.094 -0.319 0.000 1.084 209 V CA -0.972 61.194 62.300 -0.223 0.000 0.905 209 V CB 2.317 34.066 31.823 -0.123 0.000 1.010 209 V HN -0.212 nan 8.190 nan 0.000 0.424 210 V N 3.409 123.102 119.914 -0.367 0.000 2.459 210 V HA 0.434 4.554 4.120 0.000 0.000 0.295 210 V C -0.332 175.501 176.094 -0.435 0.000 1.029 210 V CA -0.553 61.397 62.300 -0.582 0.000 0.874 210 V CB 1.618 32.870 31.823 -0.951 0.000 0.985 210 V HN 0.944 nan 8.190 nan 0.000 0.438 211 H N 4.821 123.599 119.070 -0.487 0.000 2.623 211 H HA 0.415 4.971 4.556 0.000 0.000 0.299 211 H C -0.993 174.160 175.328 -0.292 0.000 1.052 211 H CA -0.896 54.996 56.048 -0.261 0.000 1.231 211 H CB 0.552 30.249 29.762 -0.108 0.000 1.389 211 H HN 0.573 nan 8.280 nan 0.000 0.469 212 F N 6.679 126.676 119.950 0.078 0.000 2.512 212 F HA 0.092 4.619 4.527 0.000 0.000 0.350 212 F C 0.012 175.719 175.800 -0.154 0.000 1.212 212 F CA -0.099 57.857 58.000 -0.074 0.000 1.099 212 F CB -0.028 38.879 39.000 -0.156 0.000 1.238 212 F HN 0.312 nan 8.300 nan 0.000 0.600 213 L N 1.996 123.176 121.223 -0.072 0.000 2.397 213 L HA 0.902 5.243 4.340 0.000 0.000 0.266 213 L C 0.734 177.610 176.870 0.011 0.000 1.040 213 L CA -0.753 54.022 54.840 -0.107 0.000 0.800 213 L CB 1.353 43.291 42.059 -0.202 0.000 1.324 213 L HN 0.722 nan 8.230 nan 0.000 0.469 214 G N 0.155 108.963 108.800 0.014 0.000 2.655 214 G HA2 -0.182 3.778 3.960 0.000 0.000 0.680 214 G HA3 -0.182 3.778 3.960 0.000 0.000 0.680 214 G C -0.221 174.682 174.900 0.004 0.000 1.302 214 G CA -0.261 44.862 45.100 0.039 0.000 0.872 214 G HN 0.516 nan 8.290 nan 0.000 0.540 215 Q N -0.447 119.348 119.800 -0.007 0.000 2.079 215 Q HA 0.140 4.480 4.340 0.000 0.000 0.200 215 Q C 1.858 177.792 176.000 -0.110 0.000 0.974 215 Q CA 1.976 57.757 55.803 -0.036 0.000 0.840 215 Q CB -0.062 28.657 28.738 -0.031 0.000 0.898 215 Q HN 0.710 nan 8.270 nan 0.000 0.430 216 T N 2.118 116.583 114.554 -0.148 0.000 2.723 216 T HA 0.195 4.545 4.350 0.000 0.000 0.297 216 T C -0.065 174.444 174.700 -0.318 0.000 0.925 216 T CA -0.520 61.405 62.100 -0.291 0.000 1.030 216 T CB 0.601 69.226 68.868 -0.406 0.000 0.905 216 T HN -0.098 nan 8.240 nan 0.000 0.502 217 K N 3.995 124.043 120.400 -0.587 0.000 2.107 217 K HA 0.257 4.577 4.320 0.000 0.000 0.251 217 K C -1.717 174.270 176.600 -1.023 0.000 1.012 217 K CA -2.637 53.041 56.287 -1.016 0.000 0.920 217 K CB 0.463 31.838 32.500 -1.876 0.000 1.033 217 K HN 0.097 nan 8.250 nan 0.000 0.478 218 P HA -0.162 nan 4.420 nan 0.000 0.216 218 P C 0.823 177.623 177.300 -0.834 0.000 1.153 218 P CA 1.610 63.927 63.100 -1.305 0.000 0.858 218 P CB -0.099 30.008 31.700 -2.655 0.000 0.789 219 W N -1.445 119.324 121.300 -0.884 0.000 2.825 219 W HA 0.097 4.757 4.660 0.000 0.000 0.243 219 W C 1.007 177.490 176.519 -0.061 0.000 1.293 219 W CA 0.198 57.261 57.345 -0.469 0.000 1.403 219 W CB -1.836 27.343 29.460 -0.467 0.000 1.134 219 W HN -0.136 nan 8.180 nan 0.000 0.666 220 N N -0.234 118.325 118.700 -0.236 0.000 2.398 220 N HA -0.006 4.734 4.740 0.000 0.000 0.188 220 N C -0.708 174.681 175.510 -0.202 0.000 1.122 220 N CA 0.248 53.181 53.050 -0.196 0.000 0.866 220 N CB -0.308 37.939 38.487 -0.399 0.000 0.970 220 N HN 0.197 nan 8.380 nan 0.000 0.462 221 Y N 0.348 120.656 120.300 0.013 0.000 2.354 221 Y HA 0.269 4.819 4.550 0.000 0.000 0.322 221 Y C 0.934 176.793 175.900 -0.069 0.000 1.253 221 Y CA -0.382 57.707 58.100 -0.018 0.000 1.272 221 Y CB 0.979 39.422 38.460 -0.029 0.000 1.255 221 Y HN -0.294 nan 8.280 nan 0.000 0.500 222 T N 2.081 116.645 114.554 0.016 0.000 2.767 222 T HA 0.221 4.571 4.350 0.000 0.000 0.288 222 T C -1.586 172.952 174.700 -0.270 0.000 0.963 222 T CA -0.383 61.640 62.100 -0.127 0.000 1.019 222 T CB 0.046 68.876 68.868 -0.062 0.000 0.923 222 T HN 0.399 nan 8.240 nan 0.000 0.468 223 Y N 2.957 122.849 120.300 -0.680 0.000 2.341 223 Y HA 0.363 4.913 4.550 0.000 0.000 0.338 223 Y C -0.424 175.283 175.900 -0.321 0.000 0.965 223 Y CA -1.409 56.283 58.100 -0.680 0.000 1.108 223 Y CB 1.126 38.795 38.460 -1.319 0.000 1.180 223 Y HN 0.499 nan 8.280 nan 0.000 0.458 224 D N 3.936 123.946 120.400 -0.650 0.000 2.316 224 D HA 0.055 4.695 4.640 0.000 0.000 0.245 224 D C 0.985 176.826 176.300 -0.764 0.000 1.171 224 D CA 0.259 53.955 54.000 -0.507 0.000 0.856 224 D CB 1.572 42.175 40.800 -0.328 0.000 1.090 224 D HN 0.839 nan 8.370 nan 0.000 0.476 225 T N 1.280 115.579 114.554 -0.426 0.000 2.995 225 T HA -0.116 4.234 4.350 0.000 0.000 0.269 225 T C 1.617 176.221 174.700 -0.159 0.000 1.091 225 T CA 0.788 62.742 62.100 -0.244 0.000 1.128 225 T CB 0.240 69.110 68.868 0.005 0.000 0.891 225 T HN 0.382 nan 8.240 nan 0.000 0.492 226 K N 1.428 121.734 120.400 -0.157 0.000 2.021 226 K HA -0.069 4.251 4.320 0.000 0.000 0.205 226 K C 2.451 178.989 176.600 -0.103 0.000 1.047 226 K CA 1.642 57.871 56.287 -0.096 0.000 0.943 226 K CB -0.369 32.084 32.500 -0.078 0.000 0.725 226 K HN 0.495 nan 8.250 nan 0.000 0.439 227 T N -1.227 113.239 114.554 -0.147 0.000 3.113 227 T HA 0.106 4.456 4.350 0.000 0.000 0.256 227 T C 0.129 174.752 174.700 -0.127 0.000 1.131 227 T CA 0.116 62.145 62.100 -0.119 0.000 1.074 227 T CB -0.210 68.587 68.868 -0.118 0.000 0.944 227 T HN 0.273 nan 8.240 nan 0.000 0.516 228 K N 1.458 121.721 120.400 -0.228 0.000 3.150 228 K HA -0.144 4.176 4.320 0.000 0.000 0.267 228 K C -0.423 176.156 176.600 -0.034 0.000 1.028 228 K CA 0.596 56.787 56.287 -0.161 0.000 0.753 228 K CB -2.230 30.317 32.500 0.079 0.000 1.288 228 K HN 0.803 nan 8.250 nan 0.000 0.473 229 S N -2.024 113.520 115.700 -0.259 0.000 2.537 229 S HA 0.597 5.067 4.470 0.000 0.000 0.270 229 S C 0.016 174.579 174.600 -0.063 0.000 1.142 229 S CA -0.690 57.508 58.200 -0.003 0.000 0.870 229 S CB 1.974 65.159 63.200 -0.025 0.000 1.112 229 S HN 0.377 nan 8.310 nan 0.000 0.466 230 V N 0.528 120.492 119.914 0.083 0.000 3.051 230 V HA 0.622 4.742 4.120 0.000 0.000 0.306 230 V C 0.135 176.201 176.094 -0.047 0.000 1.083 230 V CA -0.772 61.517 62.300 -0.018 0.000 1.104 230 V CB -0.004 31.763 31.823 -0.092 0.000 1.027 230 V HN 0.912 nan 8.190 nan 0.000 0.483 231 R N 2.475 122.954 120.500 -0.035 0.000 2.459 231 R HA 0.436 4.776 4.340 0.000 0.000 0.281 231 R C 0.623 176.941 176.300 0.030 0.000 1.050 231 R CA 0.120 56.209 56.100 -0.019 0.000 1.055 231 R CB 1.129 31.411 30.300 -0.031 0.000 1.045 231 R HN 1.112 nan 8.270 nan 0.000 0.495 240 T N -4.064 110.502 114.554 0.019 0.000 3.086 240 T HA 0.194 4.544 4.350 0.000 0.000 0.250 240 T C 0.312 174.824 174.700 -0.312 0.000 1.074 240 T CA 0.718 62.777 62.100 -0.067 0.000 0.988 240 T CB -0.134 68.747 68.868 0.022 0.000 0.988 240 T HN 0.525 nan 8.240 nan 0.000 0.530 241 H N 1.344 120.393 119.070 -0.035 0.000 2.538 241 H HA 0.320 4.877 4.556 0.000 0.000 0.239 241 H C -2.136 173.134 175.328 -0.097 0.000 1.401 241 H CA -1.469 54.532 56.048 -0.079 0.000 1.499 241 H CB 1.250 30.924 29.762 -0.147 0.000 1.624 241 H HN 0.081 nan 8.280 nan 0.000 0.524 242 P HA -0.088 nan 4.420 nan 0.000 0.245 242 P C 1.443 178.740 177.300 -0.004 0.000 1.212 242 P CA 0.395 63.485 63.100 -0.017 0.000 0.774 242 P CB 0.801 32.480 31.700 -0.036 0.000 0.999 243 Q N 0.584 120.322 119.800 -0.103 0.000 2.118 243 Q HA -0.204 4.136 4.340 0.000 0.000 0.211 243 Q C 1.787 177.756 176.000 -0.052 0.000 0.998 243 Q CA 2.151 57.858 55.803 -0.161 0.000 0.872 243 Q CB -1.142 27.374 28.738 -0.370 0.000 0.925 243 Q HN 0.316 nan 8.270 nan 0.000 0.414 244 F N -1.589 118.496 119.950 0.226 0.000 2.163 244 F HA -0.125 4.403 4.527 0.000 0.000 0.297 244 F C 1.852 177.906 175.800 0.422 0.000 1.094 244 F CA -0.110 58.077 58.000 0.312 0.000 1.290 244 F CB -0.170 38.986 39.000 0.259 0.000 1.017 244 F HN 0.132 nan 8.300 nan 0.000 0.483 245 L N 0.793 122.286 121.223 0.450 0.000 2.046 245 L HA -0.210 4.130 4.340 0.000 0.000 0.208 245 L C 1.937 178.990 176.870 0.304 0.000 1.077 245 L CA 1.608 56.559 54.840 0.185 0.000 0.747 245 L CB -1.300 40.701 42.059 -0.097 0.000 0.896 245 L HN 0.079 nan 8.230 nan 0.000 0.432 246 N N -0.995 117.866 118.700 0.269 0.000 2.244 246 N HA -0.107 4.633 4.740 0.000 0.000 0.183 246 N C 1.933 177.615 175.510 0.288 0.000 1.016 246 N CA 1.048 54.277 53.050 0.300 0.000 0.866 246 N CB -0.289 38.351 38.487 0.255 0.000 0.980 246 N HN 0.170 nan 8.380 nan 0.000 0.430 247 V N -0.245 119.852 119.914 0.306 0.000 2.358 247 V HA -0.180 3.940 4.120 0.000 0.000 0.246 247 V C 1.996 178.243 176.094 0.255 0.000 1.047 247 V CA 1.194 63.659 62.300 0.275 0.000 1.035 247 V CB -0.579 31.440 31.823 0.327 0.000 0.658 247 V HN 0.378 nan 8.190 nan 0.000 0.452 248 W N -0.339 121.033 121.300 0.121 0.000 2.335 248 W HA -0.232 4.428 4.660 0.000 0.000 0.311 248 W C 2.225 178.659 176.519 -0.142 0.000 1.213 248 W CA 1.732 59.063 57.345 -0.024 0.000 1.274 248 W CB -0.355 28.994 29.460 -0.186 0.000 1.148 248 W HN 0.272 nan 8.180 nan 0.000 0.498 249 W N 0.436 121.855 121.300 0.199 0.000 2.425 249 W HA -0.147 4.513 4.660 0.000 0.000 0.277 249 W C 2.246 178.591 176.519 -0.288 0.000 1.231 249 W CA 1.670 58.911 57.345 -0.173 0.000 1.248 249 W CB -0.703 28.205 29.460 -0.920 0.000 1.117 249 W HN -0.084 nan 8.180 nan 0.000 0.568 250 D N 0.157 120.594 120.400 0.062 0.000 2.117 250 D HA -0.168 4.472 4.640 0.000 0.000 0.198 250 D C 1.903 178.224 176.300 0.035 0.000 0.982 250 D CA 1.488 55.559 54.000 0.118 0.000 0.828 250 D CB -0.262 40.629 40.800 0.153 0.000 0.967 250 D HN 0.093 nan 8.370 nan 0.000 0.464 251 I N -0.395 120.146 120.570 -0.048 0.000 2.252 251 I HA -0.168 4.002 4.170 0.000 0.000 0.245 251 I C 2.018 178.024 176.117 -0.185 0.000 1.102 251 I CA 0.480 61.700 61.300 -0.133 0.000 1.385 251 I CB -0.321 37.559 38.000 -0.200 0.000 1.064 251 I HN 0.024 nan 8.210 nan 0.000 0.414 252 F N 1.860 121.532 119.950 -0.463 0.000 2.102 252 F HA -0.232 4.295 4.527 0.000 0.000 0.298 252 F C 2.572 178.264 175.800 -0.181 0.000 1.105 252 F CA 1.992 59.693 58.000 -0.499 0.000 1.239 252 F CB -0.589 37.892 39.000 -0.865 0.000 0.991 252 F HN -0.070 nan 8.300 nan 0.000 0.474 253 T N -0.868 113.692 114.554 0.010 0.000 2.777 253 T HA -0.140 4.210 4.350 0.000 0.000 0.266 253 T C 1.856 176.540 174.700 -0.027 0.000 1.040 253 T CA 2.005 64.143 62.100 0.064 0.000 1.141 253 T CB -0.520 68.535 68.868 0.312 0.000 0.868 253 T HN 0.278 nan 8.240 nan 0.000 0.444 254 T N 1.183 115.722 114.554 -0.023 0.000 2.851 254 T HA 0.031 4.381 4.350 0.000 0.000 0.262 254 T C 2.231 176.877 174.700 -0.090 0.000 1.043 254 T CA 1.117 63.195 62.100 -0.037 0.000 1.140 254 T CB -0.057 68.803 68.868 -0.014 0.000 0.872 254 T HN 0.286 nan 8.240 nan 0.000 0.446 255 S N 0.046 115.665 115.700 -0.136 0.000 2.641 255 S HA 0.163 4.633 4.470 0.000 0.000 0.239 255 S C 2.205 176.693 174.600 -0.186 0.000 1.081 255 S CA -0.047 58.066 58.200 -0.146 0.000 0.904 255 S CB 0.041 63.158 63.200 -0.138 0.000 0.803 255 S HN 0.204 nan 8.310 nan 0.000 0.510 256 V N 2.009 121.756 119.914 -0.278 0.000 2.302 256 V HA -0.068 4.053 4.120 0.000 0.000 0.243 256 V C 2.329 178.191 176.094 -0.388 0.000 1.036 256 V CA 1.296 63.399 62.300 -0.329 0.000 1.020 256 V CB -0.792 30.806 31.823 -0.376 0.000 0.657 256 V HN 0.291 nan 8.190 nan 0.000 0.453 257 V N 1.355 120.917 119.914 -0.586 0.000 2.255 257 V HA -0.158 3.962 4.120 0.000 0.000 0.247 257 V C 0.318 176.300 176.094 -0.187 0.000 1.051 257 V CA 2.668 64.718 62.300 -0.417 0.000 1.018 257 V CB -2.040 29.548 31.823 -0.392 0.000 0.641 257 V HN 0.523 nan 8.190 nan 0.000 0.445 258 P HA -0.156 nan 4.420 nan 0.000 0.220 258 P C 1.923 179.164 177.300 -0.099 0.000 1.148 258 P CA 1.256 64.295 63.100 -0.101 0.000 0.803 258 P CB -0.011 31.635 31.700 -0.091 0.000 0.782 259 L N -0.392 120.773 121.223 -0.098 0.000 2.056 259 L HA -0.054 4.287 4.340 0.000 0.000 0.207 259 L C 2.415 179.296 176.870 0.017 0.000 1.078 259 L CA 1.574 56.375 54.840 -0.065 0.000 0.749 259 L CB -1.434 40.609 42.059 -0.027 0.000 0.901 259 L HN -0.188 nan 8.230 nan 0.000 0.433 260 L N -0.746 120.523 121.223 0.076 0.000 2.275 260 L HA -0.132 4.208 4.340 0.000 0.000 0.215 260 L C 2.424 179.407 176.870 0.187 0.000 1.119 260 L CA 0.440 55.420 54.840 0.232 0.000 0.790 260 L CB -0.547 41.568 42.059 0.093 0.000 0.919 260 L HN 0.356 nan 8.230 nan 0.000 0.443 261 Q N -0.207 119.608 119.800 0.025 0.000 2.297 261 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 261 Q C 2.108 178.062 176.000 -0.076 0.000 0.962 261 Q CA 0.828 56.627 55.803 -0.008 0.000 0.879 261 Q CB -0.097 28.620 28.738 -0.034 0.000 0.947 261 Q HN 0.573 nan 8.270 nan 0.000 0.462 262 Q N -0.401 119.266 119.800 -0.221 0.000 2.226 262 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 262 Q C 1.603 177.331 176.000 -0.453 0.000 0.975 262 Q CA 0.917 56.479 55.803 -0.401 0.000 0.866 262 Q CB -0.180 28.179 28.738 -0.633 0.000 0.915 262 Q HN 0.450 nan 8.270 nan 0.000 0.440 263 F N -0.285 119.655 119.950 -0.017 0.000 2.710 263 F HA 0.110 4.638 4.527 0.000 0.000 0.298 263 F C 2.201 177.997 175.800 -0.007 0.000 1.137 263 F CA 0.510 58.504 58.000 -0.011 0.000 1.444 263 F CB -0.223 38.771 39.000 -0.009 0.000 1.111 263 F HN 0.081 nan 8.300 nan 0.000 0.580 264 G N 0.446 109.308 108.800 0.102 0.000 2.534 264 G HA2 0.048 4.008 3.960 0.000 0.000 0.217 264 G HA3 0.048 4.008 3.960 0.000 0.000 0.217 264 G C 0.745 175.667 174.900 0.036 0.000 1.128 264 G CA 0.326 45.466 45.100 0.067 0.000 0.784 264 G HN 0.157 nan 8.290 nan 0.000 0.542 265 L N 0.000 121.229 121.223 0.010 0.000 2.949 265 L HA 0.000 4.340 4.340 0.000 0.000 0.249 265 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 265 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502