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 1kyi_1_T DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.235 174.600 -0.608 0.000 1.055 2 S CA 0.000 58.080 58.200 -0.201 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 3 E N 0.989 120.536 120.200 -1.087 0.000 2.390 3 E HA 0.576 4.926 4.350 0.000 0.000 0.280 3 E C -0.403 175.747 176.600 -0.750 0.000 0.992 3 E CA -0.582 55.231 56.400 -0.978 0.000 0.790 3 E CB 0.996 29.965 29.700 -1.219 0.000 1.248 3 E HN 0.318 nan 8.360 nan 0.000 0.447 4 M N 0.277 119.647 119.600 -0.385 0.000 2.081 4 M HA 0.132 4.612 4.480 0.000 0.000 0.259 4 M C 0.702 176.948 176.300 -0.090 0.000 1.274 4 M CA 0.662 55.849 55.300 -0.189 0.000 1.103 4 M CB 0.053 32.581 32.600 -0.119 0.000 1.349 4 M HN 0.477 nan 8.290 nan 0.000 0.435 5 T N 0.053 114.604 114.554 -0.004 0.000 2.925 5 T HA 0.362 4.712 4.350 0.000 0.000 0.285 5 T C -1.746 172.979 174.700 0.042 0.000 1.021 5 T CA -2.388 59.750 62.100 0.064 0.000 1.042 5 T CB 1.117 70.025 68.868 0.068 0.000 1.037 5 T HN 0.425 nan 8.240 nan 0.000 0.481 6 P HA -0.139 nan 4.420 nan 0.000 0.216 6 P C 1.366 178.682 177.300 0.026 0.000 1.153 6 P CA 1.053 64.176 63.100 0.040 0.000 0.858 6 P CB 0.217 31.945 31.700 0.047 0.000 0.789 7 R N 0.399 120.916 120.500 0.027 0.000 2.139 7 R HA -0.150 4.190 4.340 0.000 0.000 0.243 7 R C 2.368 178.676 176.300 0.013 0.000 1.145 7 R CA 1.747 57.859 56.100 0.020 0.000 0.976 7 R CB -0.803 29.509 30.300 0.021 0.000 0.866 7 R HN 0.349 nan 8.270 nan 0.000 0.449 8 E N -0.890 119.316 120.200 0.011 0.000 2.122 8 E HA -0.018 4.332 4.350 0.000 0.000 0.190 8 E C 1.859 178.458 176.600 -0.001 0.000 0.977 8 E CA 0.894 57.296 56.400 0.002 0.000 0.820 8 E CB 0.033 29.729 29.700 -0.006 0.000 0.770 8 E HN 0.315 nan 8.360 nan 0.000 0.462 9 I N 0.807 121.374 120.570 -0.005 0.000 2.286 9 I HA -0.240 3.930 4.170 0.000 0.000 0.248 9 I C 2.277 178.394 176.117 -0.001 0.000 1.115 9 I CA 0.708 62.001 61.300 -0.012 0.000 1.392 9 I CB -0.391 37.600 38.000 -0.015 0.000 1.065 9 I HN -0.014 nan 8.210 nan 0.000 0.418 10 V N 0.570 120.488 119.914 0.006 0.000 2.237 10 V HA -0.281 3.839 4.120 0.000 0.000 0.245 10 V C 2.539 178.642 176.094 0.015 0.000 1.046 10 V CA 2.370 64.676 62.300 0.010 0.000 1.007 10 V CB -0.777 31.052 31.823 0.011 0.000 0.638 10 V HN 0.378 nan 8.190 nan 0.000 0.445 11 S N -0.855 114.853 115.700 0.013 0.000 2.440 11 S HA -0.244 4.226 4.470 0.000 0.000 0.238 11 S C 1.913 176.529 174.600 0.027 0.000 1.010 11 S CA 1.625 59.834 58.200 0.014 0.000 0.972 11 S CB -0.304 62.901 63.200 0.009 0.000 0.774 11 S HN 0.739 nan 8.310 nan 0.000 0.501 12 E N 0.390 120.613 120.200 0.038 0.000 2.385 12 E HA 0.111 4.461 4.350 0.000 0.000 0.194 12 E C 1.614 178.300 176.600 0.142 0.000 1.013 12 E CA 0.197 56.643 56.400 0.077 0.000 0.866 12 E CB 0.078 29.806 29.700 0.047 0.000 0.832 12 E HN 0.434 nan 8.360 nan 0.000 0.500 13 L N 0.535 121.812 121.223 0.090 0.000 2.307 13 L HA 0.004 4.344 4.340 0.000 0.000 0.211 13 L C 1.067 178.010 176.870 0.120 0.000 1.099 13 L CA 0.270 55.177 54.840 0.112 0.000 0.816 13 L CB 0.160 42.236 42.059 0.028 0.000 0.952 13 L HN -0.013 nan 8.230 nan 0.000 0.455 14 D N 0.231 120.663 120.400 0.054 0.000 2.379 14 D HA -0.122 4.518 4.640 0.000 0.000 0.243 14 D C 1.623 177.897 176.300 -0.044 0.000 1.088 14 D CA 0.718 54.723 54.000 0.008 0.000 0.925 14 D CB 0.135 40.930 40.800 -0.008 0.000 0.888 14 D HN 0.445 nan 8.370 nan 0.000 0.529 15 Q N -1.383 118.384 119.800 -0.055 0.000 2.316 15 Q HA 0.064 4.404 4.340 0.000 0.000 0.235 15 Q C 0.736 176.463 176.000 -0.454 0.000 0.863 15 Q CA 0.339 55.951 55.803 -0.318 0.000 0.939 15 Q CB 0.507 29.004 28.738 -0.403 0.000 1.108 15 Q HN 0.421 nan 8.270 nan 0.000 0.522 16 H N -1.036 118.021 119.070 -0.022 0.000 2.927 16 H HA 0.293 4.849 4.556 0.000 0.000 0.255 16 H C 0.167 175.482 175.328 -0.022 0.000 0.974 16 H CA 0.141 56.187 56.048 -0.003 0.000 1.199 16 H CB 1.152 30.924 29.762 0.018 0.000 1.447 16 H HN -0.057 nan 8.280 nan 0.000 0.467 17 I N 1.876 122.512 120.570 0.111 0.000 2.697 17 I HA 0.169 4.339 4.170 0.000 0.000 0.279 17 I C -0.877 175.250 176.117 0.016 0.000 1.171 17 I CA -0.749 60.579 61.300 0.045 0.000 1.135 17 I CB 0.955 38.975 38.000 0.034 0.000 1.445 17 I HN 0.066 nan 8.210 nan 0.000 0.541 18 I N 4.206 124.771 120.570 -0.008 0.000 2.529 18 I HA 0.683 4.853 4.170 0.000 0.000 0.284 18 I C 0.849 176.962 176.117 -0.006 0.000 1.082 18 I CA 1.139 62.429 61.300 -0.017 0.000 1.406 18 I CB 0.349 38.327 38.000 -0.036 0.000 1.405 18 I HN 0.678 nan 8.210 nan 0.000 0.548 19 G N 5.348 114.148 108.800 -0.000 0.000 2.409 19 G HA2 0.109 4.069 3.960 0.000 0.000 0.421 19 G HA3 0.109 4.069 3.960 0.000 0.000 0.421 19 G C -0.654 174.255 174.900 0.015 0.000 1.259 19 G CA -0.379 44.727 45.100 0.010 0.000 1.011 19 G HN 0.942 nan 8.290 nan 0.000 0.497 20 Q N -2.639 117.175 119.800 0.023 0.000 0.899 20 Q HA 0.060 4.400 4.340 0.000 0.000 0.367 20 Q C 1.108 177.119 176.000 0.019 0.000 1.049 20 Q CA 3.188 59.007 55.803 0.026 0.000 0.458 20 Q CB -1.659 27.096 28.738 0.029 0.000 5.210 20 Q HN 2.858 nan 8.270 nan 0.000 0.435 21 A N -1.365 121.467 122.820 0.019 0.000 3.459 21 A HA -0.011 4.309 4.320 0.000 0.000 0.107 21 A C 0.665 178.260 177.584 0.017 0.000 1.325 21 A CA 0.626 52.672 52.037 0.016 0.000 1.399 21 A CB -0.874 18.134 19.000 0.013 0.000 1.167 21 A HN 0.567 nan 8.150 nan 0.000 0.528 22 D N 1.709 122.120 120.400 0.018 0.000 2.271 22 D HA -0.028 4.612 4.640 0.000 0.000 0.207 22 D C 1.942 178.256 176.300 0.023 0.000 0.983 22 D CA 1.416 55.428 54.000 0.019 0.000 0.878 22 D CB -0.293 40.517 40.800 0.017 0.000 0.920 22 D HN 0.569 nan 8.370 nan 0.000 0.479 23 A N 1.910 124.746 122.820 0.027 0.000 1.834 23 A HA -0.259 4.061 4.320 0.000 0.000 0.216 23 A C 2.168 179.768 177.584 0.028 0.000 1.203 23 A CA 1.730 53.787 52.037 0.033 0.000 0.621 23 A CB -0.480 18.542 19.000 0.036 0.000 0.841 23 A HN 0.139 nan 8.150 nan 0.000 0.446 24 K N -0.646 119.766 120.400 0.020 0.000 2.009 24 K HA -0.158 4.162 4.320 0.000 0.000 0.210 24 K C 2.324 178.934 176.600 0.016 0.000 1.049 24 K CA 1.594 57.888 56.287 0.012 0.000 0.929 24 K CB -0.286 32.219 32.500 0.010 0.000 0.714 24 K HN 0.357 nan 8.250 nan 0.000 0.440 25 R N 0.412 120.923 120.500 0.018 0.000 2.136 25 R HA -0.234 4.106 4.340 0.000 0.000 0.242 25 R C 2.436 178.751 176.300 0.025 0.000 1.131 25 R CA 1.915 58.027 56.100 0.020 0.000 0.937 25 R CB -0.690 29.622 30.300 0.019 0.000 0.863 25 R HN 0.297 nan 8.270 nan 0.000 0.435 26 A N 0.266 123.103 122.820 0.027 0.000 2.015 26 A HA -0.075 4.245 4.320 0.000 0.000 0.219 26 A C 2.301 179.908 177.584 0.039 0.000 1.163 26 A CA 1.247 53.304 52.037 0.033 0.000 0.646 26 A CB -0.181 18.839 19.000 0.034 0.000 0.806 26 A HN 0.163 nan 8.150 nan 0.000 0.448 27 V N -0.484 119.450 119.914 0.034 0.000 2.488 27 V HA -0.131 3.989 4.120 0.000 0.000 0.246 27 V C 2.955 179.063 176.094 0.023 0.000 1.046 27 V CA 1.501 63.820 62.300 0.031 0.000 1.053 27 V CB -1.089 30.743 31.823 0.015 0.000 0.679 27 V HN 0.591 nan 8.190 nan 0.000 0.458 28 A N 1.587 124.419 122.820 0.020 0.000 1.835 28 A HA -0.198 4.122 4.320 0.000 0.000 0.215 28 A C 2.120 179.726 177.584 0.037 0.000 1.199 28 A CA 2.079 54.128 52.037 0.020 0.000 0.615 28 A CB -0.718 18.294 19.000 0.020 0.000 0.838 28 A HN 0.664 nan 8.150 nan 0.000 0.444 29 I N -2.631 117.965 120.570 0.042 0.000 2.953 29 I HA -0.063 4.107 4.170 0.000 0.000 0.271 29 I C 2.045 178.196 176.117 0.057 0.000 1.286 29 I CA 1.247 62.578 61.300 0.051 0.000 1.449 29 I CB -0.397 37.629 38.000 0.042 0.000 1.086 29 I HN 0.198 nan 8.210 nan 0.000 0.483 30 A N 1.318 124.170 122.820 0.054 0.000 1.975 30 A HA 0.033 4.353 4.320 0.000 0.000 0.215 30 A C 2.164 179.788 177.584 0.066 0.000 1.170 30 A CA 1.075 53.149 52.037 0.061 0.000 0.656 30 A CB -0.407 18.630 19.000 0.062 0.000 0.821 30 A HN 0.489 nan 8.150 nan 0.000 0.449 31 L N -0.734 120.524 121.223 0.059 0.000 2.145 31 L HA 0.165 4.505 4.340 0.000 0.000 0.201 31 L C 2.294 179.233 176.870 0.115 0.000 1.075 31 L CA 1.824 56.701 54.840 0.061 0.000 0.773 31 L CB -0.522 41.548 42.059 0.019 0.000 0.936 31 L HN 0.311 nan 8.230 nan 0.000 0.451 32 R N 0.335 120.909 120.500 0.124 0.000 2.117 32 R HA -0.143 4.197 4.340 0.000 0.000 0.243 32 R C 1.603 178.035 176.300 0.219 0.000 1.143 32 R CA 1.886 58.112 56.100 0.210 0.000 0.968 32 R CB -0.663 29.731 30.300 0.157 0.000 0.863 32 R HN 0.445 nan 8.270 nan 0.000 0.444 33 N N -0.012 118.765 118.700 0.128 0.000 2.398 33 N HA -0.010 4.730 4.740 0.000 0.000 0.188 33 N C 0.928 176.486 175.510 0.081 0.000 1.122 33 N CA 0.272 53.371 53.050 0.081 0.000 0.866 33 N CB 0.215 38.733 38.487 0.052 0.000 0.970 33 N HN 0.276 nan 8.380 nan 0.000 0.462 34 R N -1.069 119.505 120.500 0.124 0.000 2.312 34 R HA 0.017 4.357 4.340 0.000 0.000 0.205 34 R C 1.487 177.883 176.300 0.162 0.000 0.904 34 R CA 0.044 56.210 56.100 0.109 0.000 1.052 34 R CB 0.130 30.489 30.300 0.099 0.000 1.014 34 R HN 0.169 nan 8.270 nan 0.000 0.503 35 W N 0.821 122.115 121.300 -0.010 0.000 2.644 35 W HA 0.109 4.769 4.660 0.000 0.000 0.279 35 W C 1.241 177.752 176.519 -0.013 0.000 1.164 35 W CA 0.426 57.763 57.345 -0.014 0.000 1.457 35 W CB 0.082 29.535 29.460 -0.011 0.000 1.087 35 W HN -0.202 nan 8.180 nan 0.000 0.573 36 R N 1.068 121.442 120.500 -0.210 0.000 2.303 36 R HA -0.120 4.220 4.340 0.000 0.000 0.225 36 R C 2.020 178.183 176.300 -0.228 0.000 1.114 36 R CA 1.277 57.147 56.100 -0.383 0.000 1.007 36 R CB -0.871 29.302 30.300 -0.211 0.000 0.861 36 R HN 0.395 nan 8.270 nan 0.000 0.471 37 R N -0.052 120.377 120.500 -0.118 0.000 2.193 37 R HA -0.032 4.308 4.340 0.000 0.000 0.213 37 R C 1.860 178.104 176.300 -0.094 0.000 1.055 37 R CA 0.665 56.718 56.100 -0.080 0.000 0.995 37 R CB -0.016 30.260 30.300 -0.040 0.000 0.893 37 R HN -0.036 nan 8.270 nan 0.000 0.459 38 M N 0.829 120.363 119.600 -0.110 0.000 2.098 38 M HA -0.041 4.439 4.480 0.000 0.000 0.262 38 M C 0.478 176.715 176.300 -0.104 0.000 1.072 38 M CA 1.686 56.939 55.300 -0.077 0.000 1.133 38 M CB 0.130 32.726 32.600 -0.006 0.000 1.344 38 M HN -0.065 nan 8.290 nan 0.000 0.414 39 Q N 0.994 120.682 119.800 -0.187 0.000 3.107 39 Q HA 0.407 4.747 4.340 0.000 0.000 0.268 39 Q C -1.366 174.565 176.000 -0.115 0.000 1.382 39 Q CA 0.529 56.238 55.803 -0.156 0.000 0.927 39 Q CB -0.763 27.838 28.738 -0.229 0.000 1.755 39 Q HN 0.388 nan 8.270 nan 0.000 0.545 40 L N -0.353 120.824 121.223 -0.075 0.000 2.518 40 L HA 0.279 4.619 4.340 0.000 0.000 0.257 40 L C 0.606 177.461 176.870 -0.025 0.000 0.980 40 L CA -1.210 53.600 54.840 -0.050 0.000 0.837 40 L CB 2.001 44.032 42.059 -0.047 0.000 1.410 40 L HN 0.349 nan 8.230 nan 0.000 0.410 41 Q N 0.462 120.255 119.800 -0.012 0.000 2.608 41 Q HA -0.075 4.265 4.340 0.000 0.000 0.400 41 Q C 0.444 176.453 176.000 0.015 0.000 1.147 41 Q CA 0.544 56.347 55.803 -0.001 0.000 0.948 41 Q CB 0.238 28.978 28.738 0.003 0.000 3.498 41 Q HN 0.621 nan 8.270 nan 0.000 0.481 42 E N 0.131 120.345 120.200 0.023 0.000 2.132 42 E HA 0.087 4.437 4.350 0.000 0.000 0.193 42 E C -1.043 175.637 176.600 0.133 0.000 0.951 42 E CA 0.106 56.525 56.400 0.032 0.000 0.843 42 E CB -0.906 28.780 29.700 -0.023 0.000 0.807 42 E HN 0.396 nan 8.360 nan 0.000 0.467 43 P HA -0.107 nan 4.420 nan 0.000 0.210 43 P C 0.263 177.666 177.300 0.173 0.000 1.189 43 P CA 1.233 64.457 63.100 0.206 0.000 0.920 43 P CB -0.013 31.750 31.700 0.104 0.000 0.782 44 L N -0.594 120.676 121.223 0.079 0.000 2.912 44 L HA 0.155 4.495 4.340 0.000 0.000 0.246 44 L C 1.801 178.689 176.870 0.030 0.000 1.371 44 L CA 0.478 55.337 54.840 0.032 0.000 1.196 44 L CB -0.694 41.371 42.059 0.010 0.000 1.596 44 L HN 0.040 nan 8.230 nan 0.000 0.429 45 R N -0.827 119.717 120.500 0.075 0.000 3.001 45 R HA -0.021 4.319 4.340 0.000 0.000 0.160 45 R C 1.984 178.321 176.300 0.061 0.000 0.830 45 R CA -0.037 56.089 56.100 0.044 0.000 1.363 45 R CB 0.152 30.475 30.300 0.038 0.000 1.669 45 R HN 0.532 nan 8.270 nan 0.000 0.553 46 H N 1.334 120.419 119.070 0.025 0.000 2.547 46 H HA 0.086 4.642 4.556 0.000 0.000 0.266 46 H C -0.834 174.632 175.328 0.230 0.000 0.988 46 H CA 0.533 56.647 56.048 0.109 0.000 1.147 46 H CB 0.169 29.990 29.762 0.099 0.000 1.365 46 H HN 0.360 nan 8.280 nan 0.000 0.589 47 E N 0.046 120.121 120.200 -0.208 0.000 2.460 47 E HA 0.458 4.808 4.350 0.000 0.000 0.249 47 E C -1.301 175.277 176.600 -0.037 0.000 0.962 47 E CA -1.010 55.287 56.400 -0.172 0.000 0.787 47 E CB 1.569 31.041 29.700 -0.379 0.000 1.341 47 E HN 0.044 nan 8.360 nan 0.000 0.407 48 V N 2.564 122.516 119.914 0.064 0.000 4.752 48 V HA 0.066 4.186 4.120 0.000 0.000 0.321 48 V C -0.857 175.309 176.094 0.119 0.000 1.055 48 V CA -0.192 62.142 62.300 0.058 0.000 1.683 48 V CB 0.990 32.830 31.823 0.030 0.000 0.508 48 V HN 0.731 nan 8.190 nan 0.000 0.468 49 T N 6.481 121.095 114.554 0.100 0.000 2.934 49 T HA 0.240 4.590 4.350 0.000 0.000 0.306 49 T C -2.338 172.427 174.700 0.110 0.000 1.042 49 T CA 0.094 62.262 62.100 0.114 0.000 1.145 49 T CB 0.791 69.695 68.868 0.061 0.000 0.982 49 T HN 0.561 nan 8.240 nan 0.000 0.544 50 P HA 0.082 nan 4.420 nan 0.000 0.265 50 P C -0.207 177.156 177.300 0.104 0.000 1.193 50 P CA -0.316 62.852 63.100 0.113 0.000 0.765 50 P CB 0.383 32.156 31.700 0.122 0.000 0.823 51 K N 3.527 123.977 120.400 0.082 0.000 2.110 51 K HA 0.132 4.452 4.320 0.000 0.000 0.260 51 K C 0.283 176.935 176.600 0.086 0.000 1.126 51 K CA 0.098 56.428 56.287 0.071 0.000 1.005 51 K CB -0.871 31.661 32.500 0.053 0.000 1.336 51 K HN 0.429 nan 8.250 nan 0.000 0.369 52 N N 2.135 120.900 118.700 0.109 0.000 2.265 52 N HA -0.017 4.723 4.740 0.000 0.000 0.231 52 N C 0.370 175.941 175.510 0.103 0.000 1.266 52 N CA 0.594 53.726 53.050 0.137 0.000 0.862 52 N CB 0.733 39.317 38.487 0.162 0.000 1.100 52 N HN 0.331 nan 8.380 nan 0.000 0.439 53 I N 1.174 121.817 120.570 0.123 0.000 2.603 53 I HA 0.357 4.527 4.170 0.000 0.000 0.300 53 I C -0.277 175.896 176.117 0.093 0.000 1.017 53 I CA -0.661 60.699 61.300 0.099 0.000 1.098 53 I CB 1.665 39.733 38.000 0.115 0.000 1.279 53 I HN 0.134 nan 8.210 nan 0.000 0.437 54 L N 5.925 127.177 121.223 0.048 0.000 2.377 54 L HA 0.492 4.832 4.340 0.000 0.000 0.270 54 L C -0.660 176.216 176.870 0.009 0.000 0.991 54 L CA -0.317 54.531 54.840 0.012 0.000 0.851 54 L CB 1.462 43.481 42.059 -0.066 0.000 1.218 54 L HN 0.516 nan 8.230 nan 0.000 0.420 55 M N 5.064 124.703 119.600 0.066 0.000 2.084 55 M HA 0.428 4.908 4.480 0.000 0.000 0.351 55 M C -0.590 175.749 176.300 0.065 0.000 1.240 55 M CA -0.153 55.197 55.300 0.083 0.000 1.083 55 M CB 1.121 33.822 32.600 0.167 0.000 1.593 55 M HN 0.423 nan 8.290 nan 0.000 0.463 56 I N 3.197 123.779 120.570 0.021 0.000 2.328 56 I HA 0.689 4.859 4.170 0.000 0.000 0.287 56 I C 0.451 176.612 176.117 0.073 0.000 1.012 56 I CA -0.359 60.959 61.300 0.030 0.000 1.195 56 I CB 1.174 39.128 38.000 -0.077 0.000 1.350 56 I HN 0.791 nan 8.210 nan 0.000 0.464 57 G N 5.756 114.625 108.800 0.114 0.000 2.547 57 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 57 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 57 G C -3.147 171.818 174.900 0.109 0.000 1.471 57 G CA -0.896 44.265 45.100 0.102 0.000 0.798 57 G HN 0.208 nan 8.290 nan 0.000 0.504 58 P HA 0.170 nan 4.420 nan 0.000 0.296 58 P C 0.167 177.522 177.300 0.092 0.000 1.358 58 P CA 0.427 63.581 63.100 0.090 0.000 0.876 58 P CB 0.302 32.056 31.700 0.090 0.000 1.471 59 T N -0.699 113.907 114.554 0.085 0.000 2.815 59 T HA 0.519 4.869 4.350 0.000 0.000 0.289 59 T C 0.283 175.036 174.700 0.089 0.000 1.000 59 T CA 0.276 62.425 62.100 0.082 0.000 0.958 59 T CB 0.564 69.470 68.868 0.063 0.000 0.944 59 T HN 0.752 nan 8.240 nan 0.000 0.442 60 G N 1.835 110.687 108.800 0.086 0.000 2.140 60 G HA2 -0.228 3.732 3.960 0.000 0.000 0.211 60 G HA3 -0.228 3.732 3.960 0.000 0.000 0.211 60 G C 0.634 175.585 174.900 0.085 0.000 1.013 60 G CA 0.133 45.276 45.100 0.072 0.000 0.705 60 G HN 1.087 nan 8.290 nan 0.000 0.508 61 V N -3.368 116.601 119.914 0.092 0.000 3.661 61 V HA 0.686 4.806 4.120 0.000 0.000 0.271 61 V C 1.583 177.717 176.094 0.068 0.000 1.315 61 V CA 0.978 63.333 62.300 0.092 0.000 1.072 61 V CB 0.462 32.346 31.823 0.101 0.000 0.830 61 V HN 2.193 nan 8.190 nan 0.000 0.443 62 G N 0.976 109.817 108.800 0.068 0.000 2.245 62 G HA2 -0.149 3.811 3.960 0.000 0.000 0.130 62 G HA3 -0.149 3.811 3.960 0.000 0.000 0.130 62 G C 0.326 175.269 174.900 0.072 0.000 1.040 62 G CA 0.202 45.334 45.100 0.053 0.000 0.713 62 G HN 0.421 nan 8.290 nan 0.000 0.488 63 K N -0.693 119.783 120.400 0.127 0.000 2.186 63 K HA 0.065 4.385 4.320 0.000 0.000 0.202 63 K C 2.258 178.984 176.600 0.209 0.000 1.052 63 K CA 1.435 57.848 56.287 0.210 0.000 0.965 63 K CB 0.119 32.789 32.500 0.284 0.000 0.746 63 K HN 0.291 nan 8.250 nan 0.000 0.457 64 T N 1.043 115.680 114.554 0.139 0.000 3.031 64 T HA 0.003 4.353 4.350 0.000 0.000 0.254 64 T C 1.502 176.095 174.700 -0.179 0.000 1.060 64 T CA 0.526 62.583 62.100 -0.071 0.000 1.135 64 T CB 0.159 69.132 68.868 0.175 0.000 0.896 64 T HN 0.089 nan 8.240 nan 0.000 0.472 65 E N 1.602 121.757 120.200 -0.075 0.000 2.038 65 E HA -0.036 4.314 4.350 0.000 0.000 0.195 65 E C 2.122 178.622 176.600 -0.168 0.000 1.000 65 E CA 0.967 57.309 56.400 -0.097 0.000 0.803 65 E CB -0.400 29.279 29.700 -0.035 0.000 0.750 65 E HN 0.489 nan 8.360 nan 0.000 0.448 66 I N 0.751 121.244 120.570 -0.129 0.000 2.800 66 I HA -0.226 3.944 4.170 0.000 0.000 0.266 66 I C 2.085 178.070 176.117 -0.220 0.000 1.249 66 I CA 0.815 62.036 61.300 -0.133 0.000 1.458 66 I CB -0.234 37.734 38.000 -0.054 0.000 1.093 66 I HN -0.015 nan 8.210 nan 0.000 0.466 67 A N 0.264 122.871 122.820 -0.354 0.000 2.115 67 A HA -0.004 4.316 4.320 0.000 0.000 0.211 67 A C 2.401 179.506 177.584 -0.798 0.000 1.169 67 A CA 0.249 52.007 52.037 -0.465 0.000 0.787 67 A CB -0.163 18.354 19.000 -0.805 0.000 0.858 67 A HN 0.297 nan 8.150 nan 0.000 0.474 68 R N -0.744 119.329 120.500 -0.712 0.000 2.090 68 R HA 0.087 4.427 4.340 0.000 0.000 0.219 68 R C 0.936 176.886 176.300 -0.583 0.000 1.100 68 R CA 0.187 55.771 56.100 -0.861 0.000 0.991 68 R CB -0.011 30.054 30.300 -0.391 0.000 0.893 68 R HN 0.103 nan 8.270 nan 0.000 0.443 69 R N 1.061 121.318 120.500 -0.405 0.000 2.535 69 R HA 0.027 4.367 4.340 0.000 0.000 0.233 69 R C 0.399 176.515 176.300 -0.306 0.000 1.202 69 R CA 0.310 56.195 56.100 -0.359 0.000 1.205 69 R CB -0.133 29.960 30.300 -0.344 0.000 1.153 69 R HN 0.236 nan 8.270 nan 0.000 0.512 70 L N -1.736 119.278 121.223 -0.349 0.000 3.519 70 L HA 0.318 4.658 4.340 0.000 0.000 0.323 70 L C 0.797 177.494 176.870 -0.288 0.000 1.289 70 L CA 0.168 54.853 54.840 -0.260 0.000 1.039 70 L CB 0.774 42.710 42.059 -0.205 0.000 1.438 70 L HN 0.012 nan 8.230 nan 0.000 0.619 71 A N -1.122 121.463 122.820 -0.392 0.000 2.211 71 A HA 0.340 4.660 4.320 0.000 0.000 0.208 71 A C 1.788 179.241 177.584 -0.219 0.000 1.250 71 A CA 0.018 51.849 52.037 -0.344 0.000 0.935 71 A CB 0.243 18.851 19.000 -0.655 0.000 0.982 71 A HN 0.109 nan 8.150 nan 0.000 0.490 72 K N -0.578 119.682 120.400 -0.234 0.000 2.306 72 K HA 0.300 4.620 4.320 0.000 0.000 0.200 72 K C 0.217 176.727 176.600 -0.149 0.000 1.083 72 K CA 0.458 56.645 56.287 -0.167 0.000 0.959 72 K CB -0.265 32.132 32.500 -0.171 0.000 0.994 72 K HN 0.324 nan 8.250 nan 0.000 0.492 73 L N 1.095 122.213 121.223 -0.175 0.000 2.855 73 L HA 0.151 4.491 4.340 0.000 0.000 0.245 73 L C 0.769 177.563 176.870 -0.126 0.000 1.276 73 L CA 0.253 55.009 54.840 -0.140 0.000 1.118 73 L CB -0.185 41.783 42.059 -0.151 0.000 1.444 73 L HN 0.165 nan 8.230 nan 0.000 0.440 74 A N -1.359 121.386 122.820 -0.125 0.000 2.584 74 A HA 0.071 4.391 4.320 0.000 0.000 0.164 74 A C 0.610 178.131 177.584 -0.105 0.000 1.688 74 A CA -0.258 51.708 52.037 -0.118 0.000 1.136 74 A CB -0.487 18.445 19.000 -0.113 0.000 1.290 74 A HN 0.304 nan 8.150 nan 0.000 0.420 75 N N -0.238 118.400 118.700 -0.102 0.000 2.456 75 N HA 0.036 4.776 4.740 0.000 0.000 0.297 75 N C -0.433 175.041 175.510 -0.059 0.000 1.441 75 N CA 0.497 53.499 53.050 -0.079 0.000 0.649 75 N CB -0.341 38.104 38.487 -0.070 0.000 0.983 75 N HN 1.822 nan 8.380 nan 0.000 0.488 76 A N 3.853 126.647 122.820 -0.044 0.000 2.590 76 A HA 0.579 4.899 4.320 0.000 0.000 0.294 76 A C -2.970 174.626 177.584 0.021 0.000 1.046 76 A CA -0.914 51.114 52.037 -0.015 0.000 0.684 76 A CB 1.266 20.256 19.000 -0.016 0.000 1.279 76 A HN 0.249 nan 8.150 nan 0.000 0.415 77 P HA 0.372 nan 4.420 nan 0.000 0.262 77 P C -1.059 176.321 177.300 0.134 0.000 1.199 77 P CA 0.628 63.760 63.100 0.052 0.000 0.763 77 P CB -0.028 31.676 31.700 0.007 0.000 0.790 78 F N 5.524 125.449 119.950 -0.041 0.000 2.556 78 F HA 0.790 5.317 4.527 0.000 0.000 0.327 78 F C -0.811 174.985 175.800 -0.006 0.000 1.059 78 F CA -1.298 56.684 58.000 -0.031 0.000 0.953 78 F CB 1.278 40.251 39.000 -0.045 0.000 1.227 78 F HN 0.160 nan 8.300 nan 0.000 0.478 79 I N 3.364 123.443 120.570 -0.818 0.000 2.739 79 I HA 0.281 4.451 4.170 0.000 0.000 0.287 79 I C -2.011 173.732 176.117 -0.623 0.000 1.558 79 I CA -0.449 60.522 61.300 -0.549 0.000 1.050 79 I CB 1.748 39.616 38.000 -0.220 0.000 1.432 79 I HN 0.618 nan 8.210 nan 0.000 0.432 80 K N 6.648 126.828 120.400 -0.367 0.000 2.221 80 K HA 0.910 5.230 4.320 0.000 0.000 0.258 80 K C -1.550 175.023 176.600 -0.045 0.000 0.944 80 K CA -0.674 55.547 56.287 -0.109 0.000 0.823 80 K CB 1.702 34.242 32.500 0.067 0.000 1.113 80 K HN 0.548 nan 8.250 nan 0.000 0.431 81 V N 0.011 119.905 119.914 -0.034 0.000 2.888 81 V HA 0.545 4.665 4.120 0.000 0.000 0.309 81 V C -1.210 174.851 176.094 -0.055 0.000 1.114 81 V CA -0.926 61.352 62.300 -0.035 0.000 0.940 81 V CB 1.667 33.473 31.823 -0.028 0.000 1.021 81 V HN 0.927 nan 8.190 nan 0.000 0.426 82 E N 2.772 122.948 120.200 -0.039 0.000 2.191 82 E HA 0.749 5.099 4.350 0.000 0.000 0.263 82 E C 0.208 176.784 176.600 -0.040 0.000 0.881 82 E CA -0.508 55.863 56.400 -0.048 0.000 0.757 82 E CB 1.965 31.647 29.700 -0.030 0.000 1.147 82 E HN 1.275 nan 8.360 nan 0.000 0.414 96 V N 1.409 121.324 119.914 0.002 0.000 3.212 96 V HA 0.102 4.222 4.120 0.000 0.000 0.244 96 V C 0.885 176.989 176.094 0.016 0.000 1.151 96 V CA 0.985 63.287 62.300 0.004 0.000 1.119 96 V CB 0.051 31.872 31.823 -0.004 0.000 0.838 96 V HN 0.660 nan 8.190 nan 0.000 0.470 97 D N 1.222 121.632 120.400 0.016 0.000 2.347 97 D HA -0.057 4.583 4.640 0.000 0.000 0.215 97 D C 2.019 178.334 176.300 0.025 0.000 0.976 97 D CA 1.350 55.365 54.000 0.025 0.000 0.884 97 D CB 0.103 40.916 40.800 0.021 0.000 0.915 97 D HN 0.589 nan 8.370 nan 0.000 0.526 98 S N -0.190 115.521 115.700 0.018 0.000 2.754 98 S HA 0.109 4.579 4.470 0.000 0.000 0.223 98 S C 1.622 176.229 174.600 0.013 0.000 0.951 98 S CA -0.208 58.001 58.200 0.015 0.000 0.954 98 S CB -0.434 62.773 63.200 0.011 0.000 0.780 98 S HN 0.202 nan 8.310 nan 0.000 0.509 99 I N 0.041 120.624 120.570 0.021 0.000 3.462 99 I HA 0.119 4.289 4.170 0.000 0.000 0.290 99 I C 1.559 177.687 176.117 0.019 0.000 1.236 99 I CA 0.253 61.566 61.300 0.022 0.000 1.418 99 I CB 0.035 38.063 38.000 0.046 0.000 1.102 99 I HN 0.306 nan 8.210 nan 0.000 0.441 100 I N 0.531 121.118 120.570 0.027 0.000 2.867 100 I HA -0.047 4.123 4.170 0.000 0.000 0.265 100 I C 2.435 178.550 176.117 -0.003 0.000 1.162 100 I CA 0.981 62.291 61.300 0.017 0.000 1.471 100 I CB -0.788 37.235 38.000 0.037 0.000 1.123 100 I HN 0.193 nan 8.210 nan 0.000 0.440 101 R N 0.930 121.433 120.500 0.005 0.000 2.285 101 R HA -0.144 4.196 4.340 0.000 0.000 0.213 101 R C 0.982 177.273 176.300 -0.016 0.000 1.068 101 R CA 1.127 57.227 56.100 0.000 0.000 1.004 101 R CB 0.152 30.463 30.300 0.018 0.000 0.873 101 R HN 0.241 nan 8.270 nan 0.000 0.467 102 D N -0.523 119.866 120.400 -0.019 0.000 2.388 102 D HA -0.050 4.590 4.640 0.000 0.000 0.208 102 D C 1.264 177.540 176.300 -0.040 0.000 1.035 102 D CA 0.205 54.189 54.000 -0.026 0.000 0.875 102 D CB 0.253 41.041 40.800 -0.020 0.000 0.984 102 D HN 0.124 nan 8.370 nan 0.000 0.508 103 L N 0.320 121.517 121.223 -0.043 0.000 2.313 103 L HA 0.059 4.399 4.340 0.000 0.000 0.214 103 L C 1.781 178.613 176.870 -0.063 0.000 1.119 103 L CA 1.396 56.207 54.840 -0.049 0.000 0.809 103 L CB -0.241 41.788 42.059 -0.049 0.000 0.933 103 L HN -0.125 nan 8.230 nan 0.000 0.449 104 T N -1.330 113.170 114.554 -0.090 0.000 2.976 104 T HA -0.051 4.299 4.350 0.000 0.000 0.257 104 T C 1.116 175.688 174.700 -0.213 0.000 1.051 104 T CA 1.161 63.162 62.100 -0.166 0.000 1.141 104 T CB -0.094 68.645 68.868 -0.215 0.000 0.881 104 T HN 0.243 nan 8.240 nan 0.000 0.461 105 D N 0.890 121.203 120.400 -0.146 0.000 2.378 105 D HA 0.046 4.686 4.640 0.000 0.000 0.227 105 D C 1.569 177.839 176.300 -0.051 0.000 1.012 105 D CA 0.368 54.311 54.000 -0.094 0.000 0.905 105 D CB 0.015 40.795 40.800 -0.033 0.000 0.895 105 D HN 0.225 nan 8.370 nan 0.000 0.532 106 S N -1.027 114.644 115.700 -0.049 0.000 2.568 106 S HA 0.396 4.866 4.470 0.000 0.000 0.232 106 S C 1.258 175.847 174.600 -0.019 0.000 0.975 106 S CA 0.058 58.247 58.200 -0.019 0.000 0.949 106 S CB 0.188 63.386 63.200 -0.003 0.000 0.829 106 S HN 0.183 nan 8.310 nan 0.000 0.479 107 A N 0.767 123.561 122.820 -0.044 0.000 2.431 107 A HA 0.423 4.743 4.320 0.000 0.000 0.239 107 A C 1.372 178.940 177.584 -0.025 0.000 1.230 107 A CA -0.132 51.884 52.037 -0.035 0.000 0.928 107 A CB -0.030 18.938 19.000 -0.053 0.000 1.006 107 A HN 0.521 nan 8.150 nan 0.000 0.520 108 M N -0.083 119.503 119.600 -0.023 0.000 2.633 108 M HA 0.170 4.650 4.480 0.000 0.000 0.226 108 M C 0.106 176.411 176.300 0.008 0.000 1.137 108 M CA 0.823 56.127 55.300 0.006 0.000 1.020 108 M CB -0.847 31.768 32.600 0.026 0.000 1.675 108 M HN 0.275 nan 8.290 nan 0.000 0.500 109 K N -0.030 120.370 120.400 0.001 0.000 2.619 109 K HA 0.396 4.716 4.320 0.000 0.000 0.201 109 K C 0.789 177.387 176.600 -0.003 0.000 1.090 109 K CA -0.019 56.269 56.287 0.002 0.000 1.063 109 K CB 1.204 33.706 32.500 0.004 0.000 0.810 109 K HN 0.215 nan 8.250 nan 0.000 0.506 110 L N -1.052 120.169 121.223 -0.005 0.000 3.406 110 L HA 0.142 4.482 4.340 0.000 0.000 0.309 110 L C 1.080 177.946 176.870 -0.007 0.000 1.159 110 L CA 0.002 54.836 54.840 -0.009 0.000 1.122 110 L CB 0.899 42.951 42.059 -0.011 0.000 1.633 110 L HN -0.102 nan 8.230 nan 0.000 0.607 111 V N -0.702 119.211 119.914 -0.001 0.000 2.948 111 V HA 0.084 4.204 4.120 0.000 0.000 0.234 111 V C 1.907 178.006 176.094 0.008 0.000 1.205 111 V CA 0.426 62.728 62.300 0.004 0.000 1.234 111 V CB 0.290 32.119 31.823 0.010 0.000 1.020 111 V HN 0.226 nan 8.190 nan 0.000 0.491 112 R N 0.215 120.722 120.500 0.012 0.000 2.328 112 R HA 0.010 4.350 4.340 0.000 0.000 0.200 112 R C 1.845 178.150 176.300 0.008 0.000 0.983 112 R CA 0.785 56.894 56.100 0.014 0.000 1.062 112 R CB 0.122 30.436 30.300 0.023 0.000 0.956 112 R HN 0.613 nan 8.270 nan 0.000 0.479 113 Q N -1.279 118.523 119.800 0.003 0.000 2.288 113 Q HA 0.013 4.353 4.340 0.000 0.000 0.256 113 Q C 1.526 177.523 176.000 -0.005 0.000 0.835 113 Q CA -0.052 55.750 55.803 -0.001 0.000 0.958 113 Q CB 0.531 29.267 28.738 -0.003 0.000 1.125 113 Q HN 0.333 nan 8.270 nan 0.000 0.513 114 Q N -0.086 119.711 119.800 -0.005 0.000 2.349 114 Q HA 0.048 4.388 4.340 0.000 0.000 0.209 114 Q C 0.173 176.170 176.000 -0.005 0.000 0.920 114 Q CA 0.294 56.092 55.803 -0.008 0.000 0.901 114 Q CB 0.731 29.463 28.738 -0.011 0.000 1.021 114 Q HN 0.116 nan 8.270 nan 0.000 0.519 115 E N 0.929 121.128 120.200 -0.001 0.000 2.452 115 E HA 0.087 4.437 4.350 0.000 0.000 0.293 115 E C 0.358 176.958 176.600 0.001 0.000 1.535 115 E CA 0.138 56.539 56.400 0.001 0.000 1.816 115 E CB 0.430 30.133 29.700 0.005 0.000 1.494 115 E HN 0.481 nan 8.360 nan 0.000 0.464 116 I N -2.112 118.458 120.570 -0.001 0.000 5.275 116 I HA 0.036 4.206 4.170 0.000 0.000 0.387 116 I C 0.686 176.801 176.117 -0.004 0.000 1.037 116 I CA 0.306 61.605 61.300 -0.001 0.000 1.615 116 I CB 0.169 38.169 38.000 0.000 0.000 2.342 116 I HN 0.055 nan 8.210 nan 0.000 0.760 117 A N 0.800 123.617 122.820 -0.006 0.000 2.307 117 A HA 0.231 4.551 4.320 0.000 0.000 0.218 117 A C 1.528 179.107 177.584 -0.008 0.000 1.228 117 A CA 0.694 52.726 52.037 -0.008 0.000 0.857 117 A CB -0.090 18.904 19.000 -0.011 0.000 0.897 117 A HN 0.408 nan 8.150 nan 0.000 0.495 118 K N -1.228 119.168 120.400 -0.007 0.000 2.552 118 K HA 0.044 4.364 4.320 0.000 0.000 0.196 118 K C -0.283 176.314 176.600 -0.004 0.000 1.785 118 K CA -0.069 56.214 56.287 -0.006 0.000 1.076 118 K CB 0.267 32.762 32.500 -0.008 0.000 1.559 118 K HN 0.279 nan 8.250 nan 0.000 0.591 119 N N 1.852 120.550 118.700 -0.003 0.000 2.767 119 N HA 0.123 4.863 4.740 0.000 0.000 0.238 119 N C -1.272 174.237 175.510 -0.001 0.000 1.083 119 N CA 0.056 53.105 53.050 -0.001 0.000 0.964 119 N CB 0.482 38.969 38.487 0.000 0.000 1.252 119 N HN 0.229 nan 8.380 nan 0.000 0.512 234 L N 2.918 124.142 121.223 0.002 0.000 3.746 234 L HA -0.208 4.132 4.340 0.000 0.000 0.542 234 L C 0.004 176.876 176.870 0.003 0.000 1.268 234 L CA 0.765 55.606 54.840 0.002 0.000 0.818 234 L CB -1.214 40.846 42.059 0.002 0.000 1.472 234 L HN 0.905 nan 8.230 nan 0.000 0.843 235 I N 0.557 121.128 120.570 0.002 0.000 2.032 235 I HA -0.295 3.875 4.170 0.000 0.000 0.231 235 I C 1.635 177.755 176.117 0.004 0.000 1.035 235 I CA 1.807 63.109 61.300 0.003 0.000 1.312 235 I CB -0.287 37.713 38.000 0.001 0.000 1.041 235 I HN 0.927 nan 8.210 nan 0.000 0.390 236 N N 0.245 118.946 118.700 0.003 0.000 2.725 236 N HA -0.111 4.629 4.740 0.000 0.000 0.256 236 N C -1.999 173.514 175.510 0.004 0.000 1.087 236 N CA -0.309 52.743 53.050 0.004 0.000 0.690 236 N CB -0.246 38.245 38.487 0.006 0.000 0.891 236 N HN 0.122 nan 8.380 nan 0.000 0.553 237 P HA -0.154 nan 4.420 nan 0.000 0.210 237 P C 0.891 178.190 177.300 -0.002 0.000 1.189 237 P CA 0.912 64.010 63.100 -0.004 0.000 0.920 237 P CB 0.068 31.760 31.700 -0.013 0.000 0.782 238 E N -0.267 119.931 120.200 -0.003 0.000 2.339 238 E HA -0.255 4.095 4.350 0.000 0.000 0.201 238 E C 1.850 178.455 176.600 0.010 0.000 1.015 238 E CA 1.117 57.517 56.400 0.001 0.000 0.841 238 E CB -0.321 29.379 29.700 0.000 0.000 0.754 238 E HN 0.434 nan 8.360 nan 0.000 0.508 239 E N 0.613 120.820 120.200 0.012 0.000 2.076 239 E HA -0.092 4.258 4.350 0.000 0.000 0.190 239 E C 1.930 178.545 176.600 0.027 0.000 0.979 239 E CA 0.221 56.632 56.400 0.017 0.000 0.807 239 E CB -0.172 29.537 29.700 0.014 0.000 0.761 239 E HN 0.122 nan 8.360 nan 0.000 0.454 240 L N 0.961 122.203 121.223 0.032 0.000 2.131 240 L HA -0.064 4.276 4.340 0.000 0.000 0.210 240 L C 0.950 177.866 176.870 0.076 0.000 1.092 240 L CA 1.508 56.380 54.840 0.053 0.000 0.759 240 L CB -0.182 41.914 42.059 0.063 0.000 0.903 240 L HN -0.057 nan 8.230 nan 0.000 0.435 241 K N -0.027 120.409 120.400 0.060 0.000 3.025 241 K HA -0.015 4.305 4.320 0.000 0.000 0.260 241 K C 0.643 177.276 176.600 0.056 0.000 1.023 241 K CA 0.329 56.658 56.287 0.070 0.000 1.194 241 K CB -0.001 32.517 32.500 0.031 0.000 1.094 241 K HN 0.458 nan 8.250 nan 0.000 0.460 242 Q N -1.178 118.653 119.800 0.052 0.000 1.466 242 Q HA 0.016 4.356 4.340 0.000 0.000 0.156 242 Q C 1.185 177.206 176.000 0.035 0.000 0.637 242 Q CA 0.346 56.173 55.803 0.040 0.000 0.669 242 Q CB 0.012 28.769 28.738 0.030 0.000 1.155 242 Q HN -0.015 nan 8.270 nan 0.000 0.356 243 K N 0.032 120.453 120.400 0.036 0.000 2.166 243 K HA 0.380 4.700 4.320 0.000 0.000 0.201 243 K C 1.522 178.139 176.600 0.027 0.000 1.052 243 K CA 1.425 57.729 56.287 0.028 0.000 0.969 243 K CB -0.031 32.485 32.500 0.026 0.000 0.761 243 K HN 0.244 nan 8.250 nan 0.000 0.459 244 A N 0.188 123.029 122.820 0.036 0.000 1.943 244 A HA 0.150 4.470 4.320 0.000 0.000 0.213 244 A C 1.983 179.575 177.584 0.012 0.000 1.181 244 A CA 0.608 52.659 52.037 0.023 0.000 0.653 244 A CB -0.387 18.631 19.000 0.030 0.000 0.833 244 A HN 0.245 nan 8.150 nan 0.000 0.451 245 I N 0.121 120.707 120.570 0.027 0.000 2.614 245 I HA -0.199 3.971 4.170 0.000 0.000 0.258 245 I C 1.136 177.268 176.117 0.025 0.000 1.189 245 I CA 1.304 62.617 61.300 0.022 0.000 1.462 245 I CB -0.417 37.609 38.000 0.044 0.000 1.092 245 I HN 0.201 nan 8.210 nan 0.000 0.442 246 D N 0.886 121.302 120.400 0.028 0.000 2.363 246 D HA 0.004 4.644 4.640 0.000 0.000 0.220 246 D C 1.991 178.305 176.300 0.023 0.000 0.994 246 D CA 0.661 54.679 54.000 0.029 0.000 0.890 246 D CB 0.199 41.015 40.800 0.027 0.000 0.906 246 D HN 0.318 nan 8.370 nan 0.000 0.530 247 A N -0.445 122.383 122.820 0.015 0.000 2.095 247 A HA 0.077 4.397 4.320 0.000 0.000 0.212 247 A C 2.072 179.658 177.584 0.004 0.000 1.162 247 A CA 0.237 52.279 52.037 0.007 0.000 0.753 247 A CB 0.081 19.082 19.000 0.000 0.000 0.840 247 A HN 0.114 nan 8.150 nan 0.000 0.468 248 V N 0.158 120.073 119.914 0.002 0.000 2.300 248 V HA -0.170 3.950 4.120 0.000 0.000 0.241 248 V C 2.192 178.292 176.094 0.010 0.000 1.034 248 V CA 1.895 64.192 62.300 -0.006 0.000 1.021 248 V CB -0.830 30.983 31.823 -0.018 0.000 0.662 248 V HN 0.593 nan 8.190 nan 0.000 0.458 249 E N -0.184 120.036 120.200 0.033 0.000 2.273 249 E HA -0.316 4.034 4.350 0.000 0.000 0.198 249 E C 2.050 178.706 176.600 0.093 0.000 1.002 249 E CA 1.547 57.990 56.400 0.073 0.000 0.828 249 E CB 0.007 29.763 29.700 0.094 0.000 0.747 249 E HN 0.546 nan 8.360 nan 0.000 0.491 250 Q N 0.547 120.380 119.800 0.054 0.000 2.389 250 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 250 Q C -0.015 176.005 176.000 0.034 0.000 0.967 250 Q CA 0.668 56.498 55.803 0.044 0.000 0.863 250 Q CB 0.552 29.308 28.738 0.030 0.000 0.987 250 Q HN -0.021 nan 8.270 nan 0.000 0.557 251 N N 1.148 119.859 118.700 0.018 0.000 2.500 251 N HA 0.464 5.204 4.740 0.000 0.000 0.236 251 N C -1.070 174.437 175.510 -0.005 0.000 1.022 251 N CA 0.356 53.410 53.050 0.006 0.000 0.935 251 N CB 1.148 39.634 38.487 -0.002 0.000 1.147 251 N HN 0.340 nan 8.380 nan 0.000 0.512 252 G N 1.729 110.517 108.800 -0.021 0.000 2.719 252 G HA2 0.507 4.467 3.960 0.000 0.000 0.284 252 G HA3 0.507 4.467 3.960 0.000 0.000 0.284 252 G C -0.711 174.139 174.900 -0.084 0.000 1.488 252 G CA -0.423 44.642 45.100 -0.057 0.000 1.139 252 G HN 0.402 nan 8.290 nan 0.000 0.552 253 I N 2.901 123.468 120.570 -0.004 0.000 2.390 253 I HA 0.255 4.425 4.170 0.000 0.000 0.283 253 I C -0.355 175.793 176.117 0.052 0.000 1.016 253 I CA -0.942 60.398 61.300 0.067 0.000 1.151 253 I CB 1.980 40.123 38.000 0.237 0.000 1.293 253 I HN 0.078 nan 8.210 nan 0.000 0.458 254 V N 6.527 126.390 119.914 -0.085 0.000 2.370 254 V HA 0.301 4.421 4.120 0.000 0.000 0.279 254 V C -0.450 175.755 176.094 0.185 0.000 1.029 254 V CA -0.556 61.726 62.300 -0.030 0.000 0.870 254 V CB 1.376 33.160 31.823 -0.065 0.000 0.984 254 V HN 0.403 nan 8.190 nan 0.000 0.451 255 F N 6.369 126.267 119.950 -0.086 0.000 2.411 255 F HA 0.630 5.157 4.527 0.000 0.000 0.352 255 F C -0.036 175.769 175.800 0.008 0.000 1.123 255 F CA -1.219 56.783 58.000 0.002 0.000 1.044 255 F CB 1.090 40.077 39.000 -0.023 0.000 1.135 255 F HN 0.361 nan 8.300 nan 0.000 0.461 256 I N 5.517 125.860 120.570 -0.378 0.000 2.347 256 I HA 0.167 4.337 4.170 0.000 0.000 0.283 256 I C -0.563 175.216 176.117 -0.564 0.000 1.058 256 I CA -0.641 60.458 61.300 -0.334 0.000 1.202 256 I CB 0.707 38.622 38.000 -0.142 0.000 1.386 256 I HN 0.464 nan 8.210 nan 0.000 0.475 257 D N 6.459 126.562 120.400 -0.495 0.000 2.302 257 D HA 0.083 4.723 4.640 0.000 0.000 0.248 257 D C -0.025 176.177 176.300 -0.164 0.000 1.094 257 D CA 0.441 54.226 54.000 -0.358 0.000 0.897 257 D CB 0.779 41.505 40.800 -0.124 0.000 1.200 257 D HN 0.332 nan 8.370 nan 0.000 0.429 258 E N 2.305 122.443 120.200 -0.104 0.000 2.560 258 E HA -0.220 4.130 4.350 0.000 0.000 0.158 258 E C 0.211 176.757 176.600 -0.090 0.000 1.709 258 E CA 0.278 56.634 56.400 -0.074 0.000 0.653 258 E CB -1.125 28.540 29.700 -0.058 0.000 1.090 258 E HN 0.646 nan 8.360 nan 0.000 0.355 259 I N 0.837 121.366 120.570 -0.069 0.000 3.854 259 I HA -0.096 4.074 4.170 0.000 0.000 0.312 259 I C 1.765 177.803 176.117 -0.131 0.000 1.273 259 I CA 0.473 61.742 61.300 -0.052 0.000 1.298 259 I CB 0.268 38.287 38.000 0.031 0.000 1.071 259 I HN 0.210 nan 8.210 nan 0.000 0.428 260 D N 0.841 121.043 120.400 -0.329 0.000 2.350 260 D HA -0.194 4.446 4.640 0.000 0.000 0.216 260 D C 1.135 177.205 176.300 -0.384 0.000 0.968 260 D CA 0.525 54.080 54.000 -0.742 0.000 0.894 260 D CB -0.262 39.745 40.800 -1.322 0.000 0.909 260 D HN 0.225 nan 8.370 nan 0.000 0.520 261 K N 0.855 121.118 120.400 -0.229 0.000 2.569 261 K HA 0.119 4.439 4.320 0.000 0.000 0.193 261 K C 1.149 177.681 176.600 -0.112 0.000 1.026 261 K CA 0.043 56.241 56.287 -0.149 0.000 1.093 261 K CB 0.036 32.472 32.500 -0.106 0.000 0.849 261 K HN 0.569 nan 8.250 nan 0.000 0.509 262 I N -3.092 117.409 120.570 -0.116 0.000 2.913 262 I HA 0.267 4.437 4.170 0.000 0.000 0.334 262 I C -0.475 175.601 176.117 -0.067 0.000 1.449 262 I CA -0.696 60.558 61.300 -0.077 0.000 0.867 262 I CB 0.048 38.012 38.000 -0.059 0.000 1.918 262 I HN -0.270 nan 8.210 nan 0.000 0.556 263 C N 1.302 120.553 119.300 -0.082 0.000 2.505 263 C HA 0.482 4.942 4.460 0.000 0.000 0.358 263 C C 0.468 175.432 174.990 -0.042 0.000 1.226 263 C CA -0.718 58.266 59.018 -0.056 0.000 1.900 263 C CB 2.000 29.697 27.740 -0.073 0.000 2.306 263 C HN 0.585 nan 8.230 nan 0.000 0.512 264 K N 1.889 122.274 120.400 -0.024 0.000 2.336 264 K HA 0.327 4.647 4.320 0.000 0.000 0.290 264 K C -0.269 176.319 176.600 -0.021 0.000 1.067 264 K CA 0.281 56.557 56.287 -0.019 0.000 0.962 264 K CB 0.036 32.530 32.500 -0.009 0.000 1.008 264 K HN 0.684 nan 8.250 nan 0.000 0.467 270 G N 1.854 110.643 108.800 -0.019 0.000 4.000 270 G HA2 0.583 4.543 3.960 0.000 0.000 0.260 270 G HA3 0.583 4.543 3.960 0.000 0.000 0.260 270 G C 0.531 175.423 174.900 -0.014 0.000 1.047 270 G CA 0.528 45.619 45.100 -0.015 0.000 0.860 270 G HN 1.012 nan 8.290 nan 0.000 0.464 271 A N 0.659 123.470 122.820 -0.014 0.000 1.876 271 A HA 0.511 4.831 4.320 0.000 0.000 0.193 271 A C 0.307 177.883 177.584 -0.013 0.000 1.883 271 A CA 0.945 52.974 52.037 -0.013 0.000 1.052 271 A CB 0.247 19.239 19.000 -0.013 0.000 1.049 271 A HN 0.321 nan 8.150 nan 0.000 0.615 272 D N -1.081 119.311 120.400 -0.015 0.000 2.269 272 D HA 0.499 5.139 4.640 0.000 0.000 0.244 272 D C -0.706 175.584 176.300 -0.017 0.000 0.992 272 D CA -0.590 53.401 54.000 -0.015 0.000 0.894 272 D CB 1.956 42.748 40.800 -0.015 0.000 1.248 272 D HN 0.068 nan 8.370 nan 0.000 0.468 273 V N 1.721 121.625 119.914 -0.016 0.000 2.454 273 V HA 0.204 4.324 4.120 0.000 0.000 0.255 273 V C 0.780 176.863 176.094 -0.018 0.000 1.009 273 V CA -0.048 62.241 62.300 -0.018 0.000 1.149 273 V CB -0.010 31.803 31.823 -0.016 0.000 1.418 273 V HN 0.769 nan 8.190 nan 0.000 0.567 274 S N 0.778 116.467 115.700 -0.019 0.000 2.524 274 S HA 0.125 4.595 4.470 0.000 0.000 0.215 274 S C 1.551 176.138 174.600 -0.022 0.000 0.986 274 S CA -0.293 57.896 58.200 -0.018 0.000 0.911 274 S CB -0.012 63.178 63.200 -0.017 0.000 0.805 274 S HN 0.591 nan 8.310 nan 0.000 0.501 275 R N 1.231 121.716 120.500 -0.025 0.000 2.280 275 R HA 0.169 4.509 4.340 0.000 0.000 0.207 275 R C 1.810 178.092 176.300 -0.030 0.000 1.043 275 R CA 1.037 57.118 56.100 -0.031 0.000 1.006 275 R CB -0.125 30.153 30.300 -0.037 0.000 0.885 275 R HN 0.545 nan 8.270 nan 0.000 0.467 276 E N 0.042 120.227 120.200 -0.026 0.000 2.479 276 E HA 0.014 4.364 4.350 0.000 0.000 0.193 276 E C 1.390 177.977 176.600 -0.022 0.000 1.049 276 E CA 0.004 56.390 56.400 -0.023 0.000 0.870 276 E CB 0.381 30.070 29.700 -0.019 0.000 0.944 276 E HN 0.404 nan 8.360 nan 0.000 0.492 277 G N -0.211 108.576 108.800 -0.023 0.000 2.545 277 G HA2 -0.086 3.874 3.960 0.000 0.000 0.212 277 G HA3 -0.086 3.874 3.960 0.000 0.000 0.212 277 G C 1.463 176.349 174.900 -0.024 0.000 1.144 277 G CA 0.003 45.090 45.100 -0.021 0.000 0.813 277 G HN 0.158 nan 8.290 nan 0.000 0.531 278 V N 0.579 120.477 119.914 -0.026 0.000 2.358 278 V HA -0.168 3.952 4.120 0.000 0.000 0.246 278 V C 2.673 178.746 176.094 -0.036 0.000 1.047 278 V CA 2.047 64.329 62.300 -0.029 0.000 1.035 278 V CB -0.207 31.598 31.823 -0.031 0.000 0.658 278 V HN 0.432 nan 8.190 nan 0.000 0.452 279 Q N -0.804 118.974 119.800 -0.036 0.000 2.437 279 Q HA -0.195 4.145 4.340 0.000 0.000 0.210 279 Q C 2.186 178.161 176.000 -0.043 0.000 0.972 279 Q CA 1.064 56.843 55.803 -0.040 0.000 0.903 279 Q CB 0.135 28.855 28.738 -0.031 0.000 0.967 279 Q HN 0.375 nan 8.270 nan 0.000 0.486 280 R N -0.177 120.301 120.500 -0.036 0.000 2.175 280 R HA 0.028 4.368 4.340 0.000 0.000 0.202 280 R C 1.129 177.407 176.300 -0.037 0.000 1.018 280 R CA 1.020 57.099 56.100 -0.035 0.000 1.029 280 R CB 0.354 30.639 30.300 -0.026 0.000 0.959 280 R HN 0.244 nan 8.270 nan 0.000 0.480 281 D N -0.265 120.115 120.400 -0.034 0.000 2.323 281 D HA -0.069 4.571 4.640 0.000 0.000 0.209 281 D C 0.768 177.044 176.300 -0.040 0.000 0.973 281 D CA 0.568 54.550 54.000 -0.030 0.000 0.874 281 D CB 0.308 41.094 40.800 -0.022 0.000 0.930 281 D HN 0.079 nan 8.370 nan 0.000 0.521 282 L N 0.924 122.114 121.223 -0.054 0.000 2.653 282 L HA 0.101 4.441 4.340 0.000 0.000 0.232 282 L C 1.351 178.147 176.870 -0.124 0.000 1.169 282 L CA 0.243 55.035 54.840 -0.080 0.000 0.951 282 L CB 0.160 42.172 42.059 -0.079 0.000 1.181 282 L HN -0.121 nan 8.230 nan 0.000 0.460 283 L N -0.186 120.979 121.223 -0.097 0.000 2.200 283 L HA 0.248 4.588 4.340 0.000 0.000 0.200 283 L C -0.730 176.077 176.870 -0.106 0.000 1.072 283 L CA 1.093 55.868 54.840 -0.109 0.000 0.787 283 L CB -0.994 41.022 42.059 -0.072 0.000 0.957 283 L HN 0.081 nan 8.230 nan 0.000 0.459 284 P HA -0.139 nan 4.420 nan 0.000 0.220 284 P C 1.553 178.827 177.300 -0.043 0.000 1.144 284 P CA 1.203 64.276 63.100 -0.045 0.000 0.800 284 P CB 0.130 31.816 31.700 -0.023 0.000 0.772 285 L N -0.875 120.305 121.223 -0.072 0.000 2.049 285 L HA -0.093 4.247 4.340 0.000 0.000 0.203 285 L C 2.400 179.158 176.870 -0.187 0.000 1.074 285 L CA 1.505 56.327 54.840 -0.031 0.000 0.749 285 L CB -1.761 40.300 42.059 0.004 0.000 0.907 285 L HN -0.099 nan 8.230 nan 0.000 0.439 286 V N -3.626 115.932 119.914 -0.594 0.000 2.913 286 V HA -0.156 3.964 4.120 0.000 0.000 0.260 286 V C 1.914 177.878 176.094 -0.216 0.000 1.098 286 V CA 1.271 63.104 62.300 -0.777 0.000 1.121 286 V CB -0.711 30.693 31.823 -0.698 0.000 0.714 286 V HN 0.490 nan 8.190 nan 0.000 0.487 287 E N 1.552 121.674 120.200 -0.130 0.000 2.035 287 E HA 0.435 4.785 4.350 0.000 0.000 0.191 287 E C 1.187 177.775 176.600 -0.019 0.000 0.966 287 E CA 0.843 57.209 56.400 -0.058 0.000 0.823 287 E CB 0.097 29.763 29.700 -0.055 0.000 0.791 287 E HN 0.713 nan 8.360 nan 0.000 0.459 288 G N 0.867 109.661 108.800 -0.010 0.000 1.968 288 G HA2 0.169 4.129 3.960 0.000 0.000 0.183 288 G HA3 0.169 4.129 3.960 0.000 0.000 0.183 288 G C -0.981 173.917 174.900 -0.003 0.000 1.665 288 G CA -0.086 45.010 45.100 -0.007 0.000 1.015 288 G HN 0.160 nan 8.290 nan 0.000 0.624 289 S N -0.176 115.533 115.700 0.016 0.000 2.911 289 S HA 0.910 5.380 4.470 0.000 0.000 0.319 289 S C -0.339 174.276 174.600 0.025 0.000 1.154 289 S CA -0.029 58.180 58.200 0.016 0.000 0.857 289 S CB 1.812 65.021 63.200 0.016 0.000 1.279 289 S HN 0.853 nan 8.310 nan 0.000 0.593 290 T N 1.829 116.398 114.554 0.025 0.000 3.064 290 T HA 0.417 4.767 4.350 0.000 0.000 0.367 290 T C -0.880 173.839 174.700 0.031 0.000 1.202 290 T CA -0.324 61.794 62.100 0.030 0.000 1.133 290 T CB 0.669 69.554 68.868 0.027 0.000 1.074 290 T HN 0.412 nan 8.240 nan 0.000 0.519 291 V N 3.694 123.629 119.914 0.036 0.000 2.572 291 V HA 0.242 4.362 4.120 0.000 0.000 0.291 291 V C 0.923 177.038 176.094 0.035 0.000 1.039 291 V CA -0.483 61.838 62.300 0.035 0.000 1.055 291 V CB 0.859 32.705 31.823 0.040 0.000 0.969 291 V HN 0.959 nan 8.190 nan 0.000 0.482 292 S N 2.881 118.601 115.700 0.033 0.000 2.464 292 S HA 0.435 4.905 4.470 0.000 0.000 0.313 292 S C 0.159 174.786 174.600 0.044 0.000 1.078 292 S CA -0.516 57.706 58.200 0.037 0.000 1.096 292 S CB 0.486 63.704 63.200 0.030 0.000 1.032 292 S HN 0.929 nan 8.310 nan 0.000 0.498 293 T N -0.354 114.235 114.554 0.058 0.000 2.849 293 T HA 0.402 4.752 4.350 0.000 0.000 0.276 293 T C 0.888 175.656 174.700 0.112 0.000 0.971 293 T CA -1.007 61.142 62.100 0.082 0.000 0.949 293 T CB 0.595 69.511 68.868 0.081 0.000 1.093 293 T HN 0.647 nan 8.240 nan 0.000 0.545 294 K N -0.680 119.822 120.400 0.171 0.000 2.551 294 K HA 0.064 4.384 4.320 0.000 0.000 0.192 294 K C 0.398 177.036 176.600 0.063 0.000 1.027 294 K CA 0.582 56.940 56.287 0.118 0.000 1.059 294 K CB -0.313 32.243 32.500 0.094 0.000 0.831 294 K HN 0.624 nan 8.250 nan 0.000 0.508 295 H N -0.053 119.023 119.070 0.011 0.000 2.893 295 H HA 0.318 4.874 4.556 0.000 0.000 0.270 295 H C 0.522 175.858 175.328 0.013 0.000 1.095 295 H CA 0.334 56.389 56.048 0.011 0.000 1.186 295 H CB 1.589 31.358 29.762 0.012 0.000 1.562 295 H HN 0.472 nan 8.280 nan 0.000 0.536 296 G N 0.094 108.966 108.800 0.119 0.000 2.343 296 G HA2 -0.069 3.891 3.960 0.000 0.000 0.465 296 G HA3 -0.069 3.891 3.960 0.000 0.000 0.465 296 G C -1.079 173.860 174.900 0.064 0.000 1.282 296 G CA -1.008 44.136 45.100 0.073 0.000 0.996 296 G HN -0.025 nan 8.290 nan 0.000 0.521 297 M N 1.172 120.802 119.600 0.049 0.000 2.383 297 M HA 0.363 4.843 4.480 0.000 0.000 0.337 297 M C 0.530 176.857 176.300 0.045 0.000 1.422 297 M CA -0.445 54.881 55.300 0.043 0.000 1.333 297 M CB -0.103 32.519 32.600 0.036 0.000 1.488 297 M HN 0.742 nan 8.290 nan 0.000 0.454 298 V N 5.210 125.150 119.914 0.044 0.000 2.364 298 V HA 0.286 4.406 4.120 0.000 0.000 0.272 298 V C 0.354 176.474 176.094 0.042 0.000 1.036 298 V CA -0.551 61.775 62.300 0.042 0.000 0.880 298 V CB 0.976 32.818 31.823 0.031 0.000 0.991 298 V HN 0.849 nan 8.190 nan 0.000 0.460 299 K N 3.544 123.974 120.400 0.049 0.000 2.180 299 K HA 0.334 4.654 4.320 0.000 0.000 0.251 299 K C 1.006 177.632 176.600 0.044 0.000 1.014 299 K CA 0.522 56.836 56.287 0.045 0.000 0.913 299 K CB 1.183 33.715 32.500 0.054 0.000 1.008 299 K HN 0.900 nan 8.250 nan 0.000 0.490 300 T N -2.557 112.018 114.554 0.036 0.000 2.969 300 T HA 0.066 4.416 4.350 0.000 0.000 0.258 300 T C 0.827 175.547 174.700 0.034 0.000 0.962 300 T CA 0.076 62.214 62.100 0.063 0.000 0.903 300 T CB -0.068 68.885 68.868 0.142 0.000 1.177 300 T HN 0.575 nan 8.240 nan 0.000 0.511 301 D N 1.967 122.318 120.400 -0.082 0.000 2.286 301 D HA -0.204 4.436 4.640 0.000 0.000 0.195 301 D C 1.436 177.547 176.300 -0.315 0.000 1.012 301 D CA 1.656 55.506 54.000 -0.250 0.000 0.901 301 D CB -0.195 40.319 40.800 -0.476 0.000 0.903 301 D HN 0.593 nan 8.370 nan 0.000 0.451 302 H N -1.090 118.023 119.070 0.072 0.000 2.652 302 H HA 0.258 4.814 4.556 0.000 0.000 0.274 302 H C 0.661 176.001 175.328 0.020 0.000 1.021 302 H CA -0.247 55.833 56.048 0.053 0.000 1.187 302 H CB 0.341 30.128 29.762 0.043 0.000 1.505 302 H HN 0.185 nan 8.280 nan 0.000 0.530 303 I N 2.088 122.684 120.570 0.045 0.000 2.836 303 I HA -0.091 4.079 4.170 0.000 0.000 0.285 303 I C 0.529 176.537 176.117 -0.182 0.000 1.174 303 I CA 0.123 61.331 61.300 -0.154 0.000 1.405 303 I CB 1.065 38.809 38.000 -0.427 0.000 1.385 303 I HN 0.008 nan 8.210 nan 0.000 0.594 304 L N 6.633 127.724 121.223 -0.220 0.000 2.276 304 L HA 0.456 4.796 4.340 0.000 0.000 0.286 304 L C -1.146 175.645 176.870 -0.132 0.000 1.024 304 L CA -0.189 54.611 54.840 -0.067 0.000 0.826 304 L CB 0.485 42.554 42.059 0.017 0.000 1.211 304 L HN 0.371 nan 8.230 nan 0.000 0.422 305 F N 5.637 125.640 119.950 0.089 0.000 2.404 305 F HA 0.524 5.051 4.527 0.000 0.000 0.339 305 F C 0.484 176.357 175.800 0.121 0.000 1.105 305 F CA -0.527 57.530 58.000 0.096 0.000 1.087 305 F CB 1.434 40.467 39.000 0.055 0.000 1.143 305 F HN 0.253 nan 8.300 nan 0.000 0.491 306 I N 2.827 123.615 120.570 0.363 0.000 2.468 306 I HA 0.569 4.739 4.170 0.000 0.000 0.285 306 I C -0.703 175.546 176.117 0.220 0.000 1.039 306 I CA -0.759 60.744 61.300 0.338 0.000 1.074 306 I CB 1.697 39.981 38.000 0.473 0.000 1.228 306 I HN 0.678 nan 8.210 nan 0.000 0.436 307 A N 4.587 127.459 122.820 0.088 0.000 2.330 307 A HA 0.832 5.152 4.320 0.000 0.000 0.327 307 A C -0.164 177.385 177.584 -0.057 0.000 1.155 307 A CA -0.473 51.516 52.037 -0.081 0.000 0.803 307 A CB 1.403 20.394 19.000 -0.014 0.000 1.208 307 A HN 0.709 nan 8.150 nan 0.000 0.477 308 S N 1.043 116.628 115.700 -0.190 0.000 2.621 308 S HA 0.944 5.414 4.470 0.000 0.000 0.302 308 S C -0.084 174.572 174.600 0.093 0.000 1.093 308 S CA -0.123 58.072 58.200 -0.008 0.000 1.017 308 S CB 1.841 65.039 63.200 -0.003 0.000 1.077 308 S HN 2.137 nan 8.310 nan 0.000 0.517 309 G N -0.733 108.199 108.800 0.220 0.000 2.616 309 G HA2 0.628 4.588 3.960 0.000 0.000 0.294 309 G HA3 0.628 4.588 3.960 0.000 0.000 0.294 309 G C 0.197 175.299 174.900 0.336 0.000 1.489 309 G CA -0.225 45.059 45.100 0.306 0.000 0.836 309 G HN 1.088 nan 8.290 nan 0.000 0.527 310 A N 0.639 123.556 122.820 0.162 0.000 1.898 310 A HA 0.460 4.780 4.320 0.000 0.000 0.214 310 A C 1.138 178.863 177.584 0.234 0.000 1.183 310 A CA 1.049 53.170 52.037 0.140 0.000 0.622 310 A CB -0.687 18.339 19.000 0.044 0.000 0.824 310 A HN 1.523 nan 8.150 nan 0.000 0.444 311 F N -0.364 119.589 119.950 0.006 0.000 2.866 311 F HA -0.297 4.230 4.527 0.000 0.000 0.254 311 F C 1.535 177.339 175.800 0.007 0.000 1.009 311 F CA 1.119 59.122 58.000 0.004 0.000 0.907 311 F CB -1.490 37.513 39.000 0.006 0.000 0.859 311 F HN 0.655 nan 8.300 nan 0.000 0.842 312 Q N -1.134 118.710 119.800 0.073 0.000 2.423 312 Q HA 0.113 4.454 4.340 0.000 0.000 0.231 312 Q C 1.813 177.829 176.000 0.028 0.000 0.894 312 Q CA 0.983 56.820 55.803 0.056 0.000 0.938 312 Q CB -0.123 28.636 28.738 0.034 0.000 1.079 312 Q HN 0.505 nan 8.270 nan 0.000 0.552 313 V N -1.087 118.821 119.914 -0.010 0.000 2.492 313 V HA 0.386 4.506 4.120 0.000 0.000 0.241 313 V C 1.296 177.383 176.094 -0.013 0.000 1.041 313 V CA 0.437 62.725 62.300 -0.021 0.000 1.057 313 V CB -0.495 31.299 31.823 -0.049 0.000 0.711 313 V HN 0.336 nan 8.190 nan 0.000 0.468 314 A N 0.717 123.511 122.820 -0.043 0.000 2.298 314 A HA 0.845 5.165 4.320 0.000 0.000 0.302 314 A C 0.156 177.838 177.584 0.163 0.000 1.177 314 A CA -0.857 51.179 52.037 -0.002 0.000 0.912 314 A CB 0.836 19.770 19.000 -0.110 0.000 1.331 314 A HN 0.568 nan 8.150 nan 0.000 0.504 315 R N -1.115 119.531 120.500 0.243 0.000 2.837 315 R HA 0.394 4.734 4.340 0.000 0.000 0.271 315 R C -2.302 174.241 176.300 0.406 0.000 0.993 315 R CA -1.730 54.561 56.100 0.318 0.000 0.931 315 R CB 1.354 31.736 30.300 0.136 0.000 1.206 315 R HN 0.333 nan 8.270 nan 0.000 0.474 316 P HA -0.212 nan 4.420 nan 0.000 0.216 316 P C 0.873 178.225 177.300 0.087 0.000 1.153 316 P CA 1.520 64.604 63.100 -0.028 0.000 0.858 316 P CB 0.176 31.711 31.700 -0.275 0.000 0.789 317 S N -1.771 113.963 115.700 0.058 0.000 2.595 317 S HA -0.102 4.368 4.470 0.000 0.000 0.235 317 S C 1.122 175.758 174.600 0.060 0.000 0.974 317 S CA 0.926 59.153 58.200 0.044 0.000 0.942 317 S CB -0.969 62.247 63.200 0.026 0.000 0.766 317 S HN 0.092 nan 8.310 nan 0.000 0.536 318 D N 1.162 121.622 120.400 0.100 0.000 2.319 318 D HA 0.310 4.950 4.640 0.000 0.000 0.230 318 D C -0.057 176.281 176.300 0.063 0.000 1.094 318 D CA 0.125 54.169 54.000 0.073 0.000 0.856 318 D CB -0.016 40.827 40.800 0.071 0.000 0.915 318 D HN 0.440 nan 8.370 nan 0.000 0.517 319 L N 1.089 122.357 121.223 0.075 0.000 2.334 319 L HA 0.392 4.732 4.340 0.000 0.000 0.275 319 L C 0.707 177.591 176.870 0.024 0.000 1.036 319 L CA -1.257 53.615 54.840 0.053 0.000 0.807 319 L CB 1.725 43.830 42.059 0.077 0.000 1.231 319 L HN -0.026 nan 8.230 nan 0.000 0.438 320 I N -0.142 120.433 120.570 0.008 0.000 2.906 320 I HA -0.026 4.144 4.170 0.000 0.000 0.301 320 I C -1.722 174.393 176.117 -0.004 0.000 1.221 320 I CA -1.110 60.188 61.300 -0.002 0.000 1.435 320 I CB -0.083 37.911 38.000 -0.011 0.000 1.345 320 I HN 0.469 nan 8.210 nan 0.000 0.558 321 P HA -0.181 nan 4.420 nan 0.000 0.218 321 P C 0.427 177.720 177.300 -0.012 0.000 1.146 321 P CA 1.492 64.588 63.100 -0.006 0.000 0.813 321 P CB 0.027 31.724 31.700 -0.004 0.000 0.778 322 E N -0.912 119.279 120.200 -0.015 0.000 2.322 322 E HA 0.146 4.496 4.350 0.000 0.000 0.195 322 E C 0.937 177.519 176.600 -0.030 0.000 1.198 322 E CA 0.086 56.474 56.400 -0.021 0.000 1.132 322 E CB -0.516 29.172 29.700 -0.021 0.000 1.213 322 E HN 0.278 nan 8.360 nan 0.000 0.450 323 L N -1.401 119.805 121.223 -0.028 0.000 4.914 323 L HA -0.001 4.339 4.340 0.000 0.000 0.494 323 L C 1.098 177.951 176.870 -0.028 0.000 0.929 323 L CA 0.184 55.000 54.840 -0.039 0.000 1.912 323 L CB 0.322 42.353 42.059 -0.048 0.000 1.710 323 L HN -0.049 nan 8.230 nan 0.000 0.601 324 Q N -0.229 119.561 119.800 -0.018 0.000 2.302 324 Q HA 0.141 4.481 4.340 0.000 0.000 0.202 324 Q C 1.609 177.600 176.000 -0.016 0.000 0.936 324 Q CA 1.064 56.859 55.803 -0.014 0.000 0.886 324 Q CB 0.304 29.036 28.738 -0.009 0.000 0.986 324 Q HN 0.587 nan 8.270 nan 0.000 0.487 325 G N 0.046 108.837 108.800 -0.015 0.000 3.088 325 G HA2 -0.049 3.911 3.960 0.000 0.000 0.212 325 G HA3 -0.049 3.911 3.960 0.000 0.000 0.212 325 G C 0.890 175.784 174.900 -0.011 0.000 1.173 325 G CA -0.160 44.933 45.100 -0.012 0.000 0.779 325 G HN -0.005 nan 8.290 nan 0.000 0.540 326 R N 0.086 120.576 120.500 -0.017 0.000 2.652 326 R HA 0.393 4.733 4.340 0.000 0.000 0.372 326 R C -0.188 176.109 176.300 -0.006 0.000 1.104 326 R CA -0.159 55.930 56.100 -0.017 0.000 1.072 326 R CB 0.100 30.372 30.300 -0.047 0.000 1.367 326 R HN 0.289 nan 8.270 nan 0.000 0.577 327 L N 0.085 121.308 121.223 0.001 0.000 2.625 327 L HA 0.253 4.593 4.340 0.000 0.000 0.295 327 L C -1.960 174.913 176.870 0.006 0.000 1.368 327 L CA -0.915 53.932 54.840 0.011 0.000 0.685 327 L CB 2.069 44.126 42.059 -0.003 0.000 1.012 327 L HN -0.173 nan 8.230 nan 0.000 0.523 328 P HA -0.115 nan 4.420 nan 0.000 0.217 328 P C 0.533 177.836 177.300 0.006 0.000 1.148 328 P CA 1.281 64.386 63.100 0.007 0.000 0.828 328 P CB 0.273 31.982 31.700 0.015 0.000 0.783 329 I N 0.755 121.335 120.570 0.017 0.000 2.379 329 I HA 0.084 4.254 4.170 0.000 0.000 0.290 329 I C 0.636 176.754 176.117 0.002 0.000 1.063 329 I CA -0.244 61.066 61.300 0.016 0.000 1.351 329 I CB 0.404 38.425 38.000 0.035 0.000 1.410 329 I HN -0.190 nan 8.210 nan 0.000 0.505 330 R N 6.228 126.721 120.500 -0.012 0.000 2.272 330 R HA 0.432 4.772 4.340 0.000 0.000 0.323 330 R C -0.975 175.312 176.300 -0.021 0.000 1.002 330 R CA -0.601 55.478 56.100 -0.035 0.000 0.900 330 R CB 1.783 32.050 30.300 -0.054 0.000 1.151 330 R HN 0.395 nan 8.270 nan 0.000 0.507 331 V N 2.399 122.307 119.914 -0.010 0.000 2.459 331 V HA 0.333 4.453 4.120 0.000 0.000 0.295 331 V C -0.461 175.635 176.094 0.003 0.000 1.029 331 V CA -0.668 61.635 62.300 0.006 0.000 0.874 331 V CB 1.921 33.760 31.823 0.027 0.000 0.985 331 V HN 0.711 nan 8.190 nan 0.000 0.438 332 E N 6.197 126.401 120.200 0.006 0.000 2.092 332 E HA 0.480 4.830 4.350 0.000 0.000 0.271 332 E C -0.924 175.693 176.600 0.029 0.000 0.919 332 E CA -0.590 55.817 56.400 0.012 0.000 0.760 332 E CB 1.122 30.823 29.700 0.002 0.000 1.106 332 E HN 0.747 nan 8.360 nan 0.000 0.408 333 L N 3.022 124.272 121.223 0.045 0.000 2.418 333 L HA 0.401 4.741 4.340 0.000 0.000 0.265 333 L C 0.921 177.823 176.870 0.054 0.000 1.143 333 L CA -0.771 54.100 54.840 0.052 0.000 0.809 333 L CB 0.841 42.941 42.059 0.068 0.000 1.124 333 L HN 0.556 nan 8.230 nan 0.000 0.456 334 T N -0.875 113.710 114.554 0.051 0.000 2.912 334 T HA 0.700 5.050 4.350 0.000 0.000 0.280 334 T C 0.107 174.849 174.700 0.070 0.000 0.989 334 T CA -0.612 61.520 62.100 0.053 0.000 0.995 334 T CB 1.774 70.667 68.868 0.041 0.000 1.077 334 T HN 0.725 nan 8.240 nan 0.000 0.531 335 A N 1.048 123.913 122.820 0.075 0.000 2.272 335 A HA 0.670 4.990 4.320 0.000 0.000 0.275 335 A C 0.115 177.762 177.584 0.106 0.000 1.096 335 A CA -0.966 51.131 52.037 0.101 0.000 0.822 335 A CB -0.106 18.955 19.000 0.103 0.000 1.088 335 A HN 0.880 nan 8.150 nan 0.000 0.495 336 L N 1.780 123.100 121.223 0.162 0.000 2.257 336 L HA 0.355 4.695 4.340 0.000 0.000 0.290 336 L C 0.940 177.818 176.870 0.013 0.000 1.044 336 L CA -0.464 54.492 54.840 0.193 0.000 0.810 336 L CB 1.001 43.350 42.059 0.484 0.000 1.193 336 L HN 0.897 nan 8.230 nan 0.000 0.425 337 S N 2.653 118.278 115.700 -0.125 0.000 2.549 337 S HA 0.424 4.894 4.470 0.000 0.000 0.260 337 S C 1.307 175.458 174.600 -0.748 0.000 1.217 337 S CA 0.036 57.939 58.200 -0.495 0.000 1.001 337 S CB 0.943 63.957 63.200 -0.311 0.000 1.059 337 S HN 0.617 nan 8.310 nan 0.000 0.537 338 A N 0.513 122.785 122.820 -0.913 0.000 1.872 338 A HA 0.292 4.612 4.320 0.000 0.000 0.214 338 A C 2.421 179.875 177.584 -0.217 0.000 1.187 338 A CA 1.613 53.274 52.037 -0.627 0.000 0.614 338 A CB -1.756 16.963 19.000 -0.469 0.000 0.826 338 A HN 1.240 nan 8.150 nan 0.000 0.442 339 A N 0.168 122.887 122.820 -0.169 0.000 1.930 339 A HA -0.145 4.175 4.320 0.000 0.000 0.217 339 A C 1.644 179.218 177.584 -0.017 0.000 1.175 339 A CA 1.844 53.839 52.037 -0.069 0.000 0.627 339 A CB -0.576 18.385 19.000 -0.065 0.000 0.815 339 A HN 0.438 nan 8.150 nan 0.000 0.443 340 D N -1.143 119.253 120.400 -0.007 0.000 2.219 340 D HA -0.077 4.563 4.640 0.000 0.000 0.205 340 D C 1.217 177.602 176.300 0.141 0.000 0.970 340 D CA 0.842 54.877 54.000 0.058 0.000 0.851 340 D CB -0.306 40.538 40.800 0.074 0.000 0.943 340 D HN 0.446 nan 8.370 nan 0.000 0.488 341 F N 0.846 120.739 119.950 -0.094 0.000 2.512 341 F HA 0.086 4.613 4.527 0.000 0.000 0.296 341 F C 2.247 178.018 175.800 -0.047 0.000 1.110 341 F CA 0.309 58.275 58.000 -0.056 0.000 1.446 341 F CB 0.095 39.065 39.000 -0.051 0.000 1.092 341 F HN -0.071 nan 8.300 nan 0.000 0.554 342 E N 0.080 120.339 120.200 0.099 0.000 2.072 342 E HA -0.155 4.195 4.350 0.000 0.000 0.190 342 E C 2.276 178.874 176.600 -0.002 0.000 0.982 342 E CA 0.908 57.327 56.400 0.032 0.000 0.803 342 E CB 0.141 29.849 29.700 0.013 0.000 0.755 342 E HN 0.311 nan 8.360 nan 0.000 0.453 343 R N 0.191 120.687 120.500 -0.007 0.000 2.073 343 R HA 0.002 4.342 4.340 0.000 0.000 0.229 343 R C 2.445 178.719 176.300 -0.043 0.000 1.120 343 R CA 1.190 57.275 56.100 -0.024 0.000 0.967 343 R CB -0.270 30.016 30.300 -0.023 0.000 0.862 343 R HN 0.242 nan 8.270 nan 0.000 0.436 344 I N 0.998 121.529 120.570 -0.065 0.000 2.800 344 I HA -0.222 3.948 4.170 0.000 0.000 0.266 344 I C 1.762 177.829 176.117 -0.083 0.000 1.249 344 I CA 0.609 61.850 61.300 -0.097 0.000 1.458 344 I CB -0.064 37.823 38.000 -0.189 0.000 1.093 344 I HN 0.128 nan 8.210 nan 0.000 0.466 345 L N 0.023 121.205 121.223 -0.068 0.000 2.418 345 L HA -0.064 4.276 4.340 0.000 0.000 0.218 345 L C 2.131 178.998 176.870 -0.005 0.000 1.125 345 L CA 1.803 56.617 54.840 -0.044 0.000 0.835 345 L CB -0.383 41.642 42.059 -0.057 0.000 0.953 345 L HN 0.418 nan 8.230 nan 0.000 0.454 346 T N -6.488 108.061 114.554 -0.008 0.000 3.321 346 T HA 0.058 4.408 4.350 0.000 0.000 0.251 346 T C 1.498 176.184 174.700 -0.025 0.000 0.999 346 T CA 0.205 62.312 62.100 0.011 0.000 1.186 346 T CB -0.396 68.485 68.868 0.022 0.000 1.163 346 T HN 0.139 nan 8.240 nan 0.000 0.399 347 E N 2.356 122.526 120.200 -0.051 0.000 2.108 347 E HA -0.072 4.278 4.350 0.000 0.000 0.203 347 E C -1.517 174.981 176.600 -0.170 0.000 1.022 347 E CA 1.069 57.408 56.400 -0.101 0.000 0.823 347 E CB -1.650 27.996 29.700 -0.091 0.000 0.744 347 E HN 0.446 nan 8.360 nan 0.000 0.456 348 P HA -0.040 nan 4.420 nan 0.000 0.268 348 P C -0.446 176.770 177.300 -0.140 0.000 1.205 348 P CA 0.438 63.447 63.100 -0.152 0.000 0.771 348 P CB 0.366 32.037 31.700 -0.049 0.000 0.858 349 H N 2.477 121.455 119.070 -0.153 0.000 2.928 349 H HA 0.149 4.705 4.556 0.000 0.000 0.338 349 H C 1.170 176.485 175.328 -0.022 0.000 1.047 349 H CA 1.172 57.155 56.048 -0.109 0.000 1.435 349 H CB -0.010 29.645 29.762 -0.178 0.000 1.428 349 H HN 0.651 nan 8.280 nan 0.000 0.590 350 A N 2.837 125.736 122.820 0.132 0.000 2.930 350 A HA -0.216 4.104 4.320 0.000 0.000 0.273 350 A C 1.054 178.676 177.584 0.063 0.000 1.435 350 A CA 0.743 52.827 52.037 0.078 0.000 0.780 350 A CB -2.271 16.771 19.000 0.070 0.000 1.034 350 A HN 0.799 nan 8.150 nan 0.000 0.562 351 S N -1.149 114.588 115.700 0.062 0.000 2.589 351 S HA 0.552 5.022 4.470 0.000 0.000 0.265 351 S C 1.322 175.979 174.600 0.096 0.000 1.342 351 S CA -0.125 58.112 58.200 0.062 0.000 1.005 351 S CB 0.688 63.913 63.200 0.043 0.000 0.909 351 S HN 0.738 nan 8.310 nan 0.000 0.555 352 L N 1.012 122.303 121.223 0.115 0.000 2.127 352 L HA -0.134 4.206 4.340 0.000 0.000 0.211 352 L C 3.029 180.097 176.870 0.331 0.000 1.089 352 L CA 1.668 56.631 54.840 0.205 0.000 0.757 352 L CB -1.296 40.872 42.059 0.182 0.000 0.899 352 L HN 1.036 nan 8.230 nan 0.000 0.434 353 T N -3.386 111.327 114.554 0.264 0.000 2.746 353 T HA -0.181 4.169 4.350 0.000 0.000 0.267 353 T C 1.585 176.531 174.700 0.410 0.000 1.039 353 T CA 1.202 63.593 62.100 0.486 0.000 1.142 353 T CB -0.230 68.865 68.868 0.378 0.000 0.866 353 T HN 0.410 nan 8.240 nan 0.000 0.444 354 E N 1.201 121.535 120.200 0.222 0.000 2.051 354 E HA -0.072 4.278 4.350 0.000 0.000 0.189 354 E C 2.664 179.322 176.600 0.097 0.000 0.979 354 E CA 0.775 57.252 56.400 0.129 0.000 0.803 354 E CB -0.182 29.570 29.700 0.086 0.000 0.761 354 E HN 0.597 nan 8.360 nan 0.000 0.451 355 Q N -0.191 119.657 119.800 0.080 0.000 2.197 355 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 355 Q C 1.613 177.549 176.000 -0.108 0.000 0.984 355 Q CA 1.397 57.177 55.803 -0.038 0.000 0.869 355 Q CB -0.101 28.575 28.738 -0.105 0.000 0.906 355 Q HN 0.388 nan 8.270 nan 0.000 0.426 356 Y N 0.066 120.424 120.300 0.096 0.000 2.448 356 Y HA -0.002 4.548 4.550 0.000 0.000 0.289 356 Y C 2.206 178.115 175.900 0.016 0.000 1.114 356 Y CA 0.602 58.761 58.100 0.098 0.000 1.235 356 Y CB 0.275 38.871 38.460 0.227 0.000 1.045 356 Y HN -0.080 nan 8.280 nan 0.000 0.554 357 K N -0.124 120.339 120.400 0.105 0.000 2.097 357 K HA -0.127 4.193 4.320 0.000 0.000 0.205 357 K C 2.139 178.729 176.600 -0.018 0.000 1.050 357 K CA 1.078 57.343 56.287 -0.037 0.000 0.938 357 K CB -0.086 32.383 32.500 -0.052 0.000 0.718 357 K HN 0.274 nan 8.250 nan 0.000 0.442 358 A N 0.673 123.490 122.820 -0.005 0.000 1.878 358 A HA -0.001 4.319 4.320 0.000 0.000 0.213 358 A C 1.910 179.477 177.584 -0.028 0.000 1.192 358 A CA 0.631 52.656 52.037 -0.020 0.000 0.619 358 A CB -0.423 18.563 19.000 -0.023 0.000 0.837 358 A HN 0.216 nan 8.150 nan 0.000 0.446 359 L N -0.578 120.616 121.223 -0.049 0.000 2.450 359 L HA -0.086 4.254 4.340 0.000 0.000 0.224 359 L C 1.962 178.827 176.870 -0.008 0.000 1.149 359 L CA 0.596 55.401 54.840 -0.059 0.000 0.816 359 L CB -0.164 41.805 42.059 -0.150 0.000 0.932 359 L HN 0.371 nan 8.230 nan 0.000 0.449 360 M N -2.108 117.503 119.600 0.018 0.000 2.337 360 M HA 0.155 4.635 4.480 0.000 0.000 0.256 360 M C 2.070 178.372 176.300 0.004 0.000 1.075 360 M CA 0.418 55.738 55.300 0.034 0.000 1.024 360 M CB -0.149 32.494 32.600 0.071 0.000 1.429 360 M HN 0.144 nan 8.290 nan 0.000 0.497 361 A N -0.033 122.781 122.820 -0.010 0.000 2.021 361 A HA -0.002 4.318 4.320 0.000 0.000 0.216 361 A C 2.051 179.626 177.584 -0.015 0.000 1.163 361 A CA 1.362 53.388 52.037 -0.018 0.000 0.676 361 A CB -0.645 18.341 19.000 -0.023 0.000 0.818 361 A HN 0.381 nan 8.150 nan 0.000 0.453 362 T N 0.424 114.969 114.554 -0.014 0.000 2.962 362 T HA -0.059 4.291 4.350 0.000 0.000 0.270 362 T C 1.384 176.077 174.700 -0.012 0.000 1.088 362 T CA 1.211 63.302 62.100 -0.014 0.000 1.127 362 T CB -0.103 68.756 68.868 -0.016 0.000 0.883 362 T HN 0.471 nan 8.240 nan 0.000 0.493 363 E N 0.440 120.635 120.200 -0.008 0.000 2.435 363 E HA 0.144 4.494 4.350 0.000 0.000 0.195 363 E C 1.637 178.229 176.600 -0.013 0.000 1.029 363 E CA 0.452 56.847 56.400 -0.008 0.000 0.865 363 E CB 0.050 29.750 29.700 0.000 0.000 0.833 363 E HN 0.579 nan 8.360 nan 0.000 0.510 364 G N 0.863 109.655 108.800 -0.014 0.000 2.131 364 G HA2 -0.232 3.728 3.960 0.000 0.000 0.223 364 G HA3 -0.232 3.728 3.960 0.000 0.000 0.223 364 G C 0.137 175.026 174.900 -0.018 0.000 0.990 364 G CA 0.252 45.342 45.100 -0.017 0.000 0.671 364 G HN 0.125 nan 8.290 nan 0.000 0.521 365 V N 0.426 120.330 119.914 -0.017 0.000 2.628 365 V HA 0.557 4.677 4.120 0.000 0.000 0.306 365 V C 0.332 176.408 176.094 -0.031 0.000 1.045 365 V CA -0.953 61.334 62.300 -0.021 0.000 0.905 365 V CB 1.927 33.743 31.823 -0.012 0.000 0.997 365 V HN 0.398 nan 8.190 nan 0.000 0.436 366 N N 3.151 121.826 118.700 -0.041 0.000 2.417 366 N HA 0.756 5.496 4.740 0.000 0.000 0.300 366 N C -1.231 174.229 175.510 -0.084 0.000 1.102 366 N CA -0.647 52.367 53.050 -0.060 0.000 0.886 366 N CB 1.650 40.107 38.487 -0.051 0.000 1.203 366 N HN 0.773 nan 8.380 nan 0.000 0.496 367 I N -0.414 120.072 120.570 -0.140 0.000 2.607 367 I HA 0.593 4.763 4.170 0.000 0.000 0.290 367 I C -1.011 174.928 176.117 -0.297 0.000 1.129 367 I CA -1.095 60.078 61.300 -0.211 0.000 1.042 367 I CB 1.942 39.771 38.000 -0.285 0.000 1.242 367 I HN 0.368 nan 8.210 nan 0.000 0.421 368 A N 6.070 128.780 122.820 -0.184 0.000 2.276 368 A HA 0.699 5.019 4.320 0.000 0.000 0.316 368 A C -1.014 176.589 177.584 0.032 0.000 1.229 368 A CA -0.369 51.608 52.037 -0.099 0.000 0.851 368 A CB 0.288 19.279 19.000 -0.014 0.000 1.165 368 A HN 0.757 nan 8.150 nan 0.000 0.513 369 F N 2.901 122.879 119.950 0.046 0.000 2.318 369 F HA 0.163 4.690 4.527 0.000 0.000 0.356 369 F C 1.434 177.256 175.800 0.036 0.000 1.109 369 F CA -0.553 57.475 58.000 0.046 0.000 1.234 369 F CB 1.130 40.156 39.000 0.043 0.000 1.545 369 F HN 0.697 nan 8.300 nan 0.000 0.534 370 T N 0.231 114.920 114.554 0.225 0.000 2.791 370 T HA -0.071 4.279 4.350 0.000 0.000 0.323 370 T C 1.674 176.434 174.700 0.100 0.000 1.082 370 T CA 0.442 62.619 62.100 0.129 0.000 1.084 370 T CB 1.059 69.987 68.868 0.099 0.000 0.992 370 T HN 0.706 nan 8.240 nan 0.000 0.547 371 T N 0.232 114.826 114.554 0.067 0.000 2.857 371 T HA -0.094 4.256 4.350 0.000 0.000 0.266 371 T C 1.437 176.155 174.700 0.030 0.000 1.048 371 T CA 1.258 63.384 62.100 0.043 0.000 1.139 371 T CB -0.433 68.455 68.868 0.032 0.000 0.874 371 T HN 0.816 nan 8.240 nan 0.000 0.455 372 D N 2.097 122.517 120.400 0.033 0.000 2.378 372 D HA 0.128 4.769 4.640 0.000 0.000 0.222 372 D C 1.680 177.994 176.300 0.024 0.000 0.980 372 D CA 0.798 54.813 54.000 0.026 0.000 0.907 372 D CB -0.407 40.410 40.800 0.028 0.000 0.899 372 D HN 0.614 nan 8.370 nan 0.000 0.527 373 A N -0.061 122.776 122.820 0.029 0.000 2.303 373 A HA 0.300 4.620 4.320 0.000 0.000 0.217 373 A C 2.015 179.578 177.584 -0.034 0.000 1.205 373 A CA -0.035 52.011 52.037 0.014 0.000 0.875 373 A CB 0.243 19.276 19.000 0.055 0.000 0.910 373 A HN 0.149 nan 8.150 nan 0.000 0.501 374 V N -0.095 119.803 119.914 -0.027 0.000 2.725 374 V HA -0.082 4.038 4.120 0.000 0.000 0.247 374 V C 2.234 178.312 176.094 -0.026 0.000 1.058 374 V CA 1.616 63.883 62.300 -0.056 0.000 1.080 374 V CB -0.340 31.464 31.823 -0.031 0.000 0.713 374 V HN 0.456 nan 8.190 nan 0.000 0.465 375 K N 0.502 120.897 120.400 -0.009 0.000 2.057 375 K HA -0.077 4.243 4.320 0.000 0.000 0.206 375 K C 1.692 178.294 176.600 0.003 0.000 1.050 375 K CA 1.019 57.306 56.287 0.000 0.000 0.935 375 K CB -0.095 32.406 32.500 0.002 0.000 0.715 375 K HN 0.340 nan 8.250 nan 0.000 0.439 376 K N 0.520 120.917 120.400 -0.004 0.000 2.591 376 K HA 0.066 4.386 4.320 0.000 0.000 0.197 376 K C 1.098 177.688 176.600 -0.017 0.000 1.026 376 K CA 0.390 56.673 56.287 -0.005 0.000 1.127 376 K CB 0.251 32.746 32.500 -0.008 0.000 0.871 376 K HN 0.206 nan 8.250 nan 0.000 0.507 377 I N -1.407 119.154 120.570 -0.015 0.000 4.624 377 I HA 0.028 4.198 4.170 0.000 0.000 0.327 377 I C 1.703 177.856 176.117 0.060 0.000 1.295 377 I CA 0.186 61.475 61.300 -0.019 0.000 1.267 377 I CB 0.616 38.558 38.000 -0.097 0.000 1.249 377 I HN 0.002 nan 8.210 nan 0.000 0.440 378 A N 0.256 123.125 122.820 0.081 0.000 1.956 378 A HA 0.014 4.334 4.320 0.000 0.000 0.212 378 A C 1.747 179.409 177.584 0.130 0.000 1.188 378 A CA 0.686 52.834 52.037 0.186 0.000 0.675 378 A CB -0.110 18.976 19.000 0.143 0.000 0.845 378 A HN 0.296 nan 8.150 nan 0.000 0.455 379 E N -0.462 119.780 120.200 0.070 0.000 2.311 379 E HA 0.464 4.814 4.350 0.000 0.000 0.198 379 E C 0.452 177.100 176.600 0.081 0.000 1.115 379 E CA 0.274 56.721 56.400 0.078 0.000 1.140 379 E CB -0.031 29.693 29.700 0.040 0.000 1.204 379 E HN 0.483 nan 8.360 nan 0.000 0.446 380 A N -0.596 122.271 122.820 0.077 0.000 2.664 380 A HA 0.446 4.766 4.320 0.000 0.000 0.222 380 A C 1.319 178.931 177.584 0.048 0.000 1.320 380 A CA 0.433 52.495 52.037 0.041 0.000 1.029 380 A CB 0.571 19.580 19.000 0.015 0.000 1.318 380 A HN 0.246 nan 8.150 nan 0.000 0.589 381 A N -1.559 121.320 122.820 0.099 0.000 2.382 381 A HA 0.480 4.800 4.320 0.000 0.000 0.228 381 A C 1.304 178.914 177.584 0.045 0.000 1.217 381 A CA 0.593 52.708 52.037 0.129 0.000 0.923 381 A CB -0.316 18.859 19.000 0.290 0.000 0.979 381 A HN 0.571 nan 8.150 nan 0.000 0.515 382 F N 0.833 120.652 119.950 -0.218 0.000 2.317 382 F HA 0.173 4.700 4.527 0.000 0.000 0.290 382 F C 1.966 177.648 175.800 -0.197 0.000 1.075 382 F CA 1.089 58.867 58.000 -0.370 0.000 1.380 382 F CB -0.035 38.732 39.000 -0.389 0.000 1.093 382 F HN 0.183 nan 8.300 nan 0.000 0.524 383 R N 0.589 121.005 120.500 -0.141 0.000 2.159 383 R HA -0.097 4.243 4.340 0.000 0.000 0.237 383 R C 1.580 177.758 176.300 -0.204 0.000 1.131 383 R CA 1.979 57.960 56.100 -0.198 0.000 0.982 383 R CB -1.061 29.200 30.300 -0.065 0.000 0.868 383 R HN 0.281 nan 8.270 nan 0.000 0.453 384 V N 0.271 120.098 119.914 -0.144 0.000 3.052 384 V HA 0.004 4.124 4.120 0.000 0.000 0.254 384 V C 1.431 177.446 176.094 -0.131 0.000 1.100 384 V CA 1.568 63.804 62.300 -0.105 0.000 1.112 384 V CB -0.484 31.314 31.823 -0.042 0.000 0.738 384 V HN 0.429 nan 8.190 nan 0.000 0.469 385 N N -0.101 118.480 118.700 -0.198 0.000 2.422 385 N HA -0.039 4.701 4.740 0.000 0.000 0.181 385 N C 1.385 176.742 175.510 -0.254 0.000 1.080 385 N CA 0.195 53.136 53.050 -0.183 0.000 0.893 385 N CB 0.288 38.681 38.487 -0.157 0.000 0.973 385 N HN 0.473 nan 8.380 nan 0.000 0.456 386 E N 0.613 120.592 120.200 -0.367 0.000 2.585 386 E HA 0.107 4.457 4.350 0.000 0.000 0.206 386 E C -0.103 176.368 176.600 -0.215 0.000 1.007 386 E CA 0.077 56.273 56.400 -0.339 0.000 1.028 386 E CB 0.293 29.676 29.700 -0.529 0.000 1.087 386 E HN 0.115 nan 8.360 nan 0.000 0.455 387 K N -0.754 119.549 120.400 -0.161 0.000 2.614 387 K HA 0.159 4.479 4.320 0.000 0.000 0.198 387 K C -0.588 175.964 176.600 -0.080 0.000 1.338 387 K CA 0.078 56.298 56.287 -0.111 0.000 1.066 387 K CB 1.707 34.143 32.500 -0.107 0.000 1.119 387 K HN -0.057 nan 8.250 nan 0.000 0.609 388 T N -0.037 114.471 114.554 -0.076 0.000 2.637 388 T HA 0.172 4.522 4.350 0.000 0.000 0.303 388 T C -1.366 173.309 174.700 -0.041 0.000 1.288 388 T CA -0.986 61.086 62.100 -0.047 0.000 1.040 388 T CB 1.266 70.112 68.868 -0.036 0.000 1.644 388 T HN -0.158 nan 8.240 nan 0.000 0.480 389 E N 2.235 122.422 120.200 -0.021 0.000 2.413 389 E HA 0.109 4.460 4.350 0.000 0.000 0.263 389 E C 0.125 176.718 176.600 -0.011 0.000 1.015 389 E CA 0.123 56.516 56.400 -0.011 0.000 0.916 389 E CB 0.118 29.820 29.700 0.002 0.000 0.947 389 E HN 0.484 nan 8.360 nan 0.000 0.440 390 N N 3.798 122.495 118.700 -0.005 0.000 2.868 390 N HA 0.048 4.788 4.740 0.000 0.000 0.252 390 N C 0.565 176.101 175.510 0.044 0.000 1.130 390 N CA -0.185 52.870 53.050 0.008 0.000 1.026 390 N CB 0.051 38.542 38.487 0.007 0.000 1.335 390 N HN 0.529 nan 8.380 nan 0.000 0.516 391 I N -0.196 120.405 120.570 0.051 0.000 3.176 391 I HA 0.184 4.354 4.170 0.000 0.000 0.275 391 I C 1.163 177.333 176.117 0.089 0.000 1.298 391 I CA 0.111 61.446 61.300 0.059 0.000 1.445 391 I CB -0.743 37.284 38.000 0.045 0.000 1.075 391 I HN 0.484 nan 8.210 nan 0.000 0.482 392 G N 1.522 110.413 108.800 0.151 0.000 2.512 392 G HA2 -0.299 3.661 3.960 0.000 0.000 0.240 392 G HA3 -0.299 3.661 3.960 0.000 0.000 0.240 392 G C 0.747 175.846 174.900 0.332 0.000 1.246 392 G CA 0.480 45.724 45.100 0.240 0.000 0.919 392 G HN 0.537 nan 8.290 nan 0.000 0.577 393 A N -0.356 122.527 122.820 0.105 0.000 1.940 393 A HA -0.022 4.298 4.320 0.000 0.000 0.219 393 A C 2.291 179.715 177.584 -0.266 0.000 1.176 393 A CA 2.296 54.174 52.037 -0.264 0.000 0.631 393 A CB -0.458 18.361 19.000 -0.301 0.000 0.814 393 A HN 0.755 nan 8.150 nan 0.000 0.446 394 R N -1.112 119.257 120.500 -0.218 0.000 2.371 394 R HA -0.142 4.198 4.340 0.000 0.000 0.226 394 R C 2.073 178.271 176.300 -0.171 0.000 1.132 394 R CA 1.175 57.064 56.100 -0.351 0.000 1.027 394 R CB -0.226 29.974 30.300 -0.168 0.000 0.848 394 R HN 0.469 nan 8.270 nan 0.000 0.479 395 R N 0.979 121.477 120.500 -0.004 0.000 2.119 395 R HA -0.016 4.324 4.340 0.000 0.000 0.222 395 R C 1.690 178.054 176.300 0.107 0.000 1.088 395 R CA 1.117 57.279 56.100 0.104 0.000 0.984 395 R CB -0.331 30.110 30.300 0.236 0.000 0.884 395 R HN 0.186 nan 8.270 nan 0.000 0.447 396 L N -0.591 120.665 121.223 0.055 0.000 2.046 396 L HA -0.192 4.148 4.340 0.000 0.000 0.208 396 L C 2.219 179.188 176.870 0.165 0.000 1.077 396 L CA 1.829 56.713 54.840 0.073 0.000 0.747 396 L CB -0.579 41.456 42.059 -0.040 0.000 0.896 396 L HN 0.419 nan 8.230 nan 0.000 0.432 397 H N -0.919 118.173 119.070 0.036 0.000 2.353 397 H HA -0.156 4.400 4.556 0.000 0.000 0.300 397 H C 2.389 177.752 175.328 0.059 0.000 1.090 397 H CA 1.583 57.669 56.048 0.064 0.000 1.327 397 H CB -0.080 29.721 29.762 0.065 0.000 1.383 397 H HN 0.464 nan 8.280 nan 0.000 0.508 398 T N -1.151 113.508 114.554 0.175 0.000 2.995 398 T HA -0.046 4.304 4.350 0.000 0.000 0.269 398 T C 2.105 176.841 174.700 0.060 0.000 1.091 398 T CA 0.816 62.977 62.100 0.102 0.000 1.128 398 T CB -0.564 68.349 68.868 0.075 0.000 0.891 398 T HN 0.053 nan 8.240 nan 0.000 0.492 399 V N 1.229 121.177 119.914 0.057 0.000 2.346 399 V HA -0.023 4.097 4.120 0.000 0.000 0.244 399 V C 2.818 178.890 176.094 -0.037 0.000 1.037 399 V CA 1.188 63.496 62.300 0.013 0.000 1.029 399 V CB -0.550 31.289 31.823 0.028 0.000 0.663 399 V HN 0.339 nan 8.190 nan 0.000 0.454 400 M N 0.027 119.603 119.600 -0.041 0.000 2.080 400 M HA -0.175 4.305 4.480 0.000 0.000 0.260 400 M C 2.230 178.425 176.300 -0.175 0.000 1.068 400 M CA 1.748 56.950 55.300 -0.163 0.000 1.109 400 M CB -1.279 31.227 32.600 -0.157 0.000 1.342 400 M HN 0.393 nan 8.290 nan 0.000 0.405 401 E N 0.264 120.446 120.200 -0.030 0.000 2.267 401 E HA -0.220 4.130 4.350 0.000 0.000 0.197 401 E C 1.935 178.529 176.600 -0.010 0.000 0.998 401 E CA 1.247 57.662 56.400 0.025 0.000 0.830 401 E CB -0.076 29.678 29.700 0.090 0.000 0.751 401 E HN 0.215 nan 8.360 nan 0.000 0.491 402 R N -0.685 119.793 120.500 -0.037 0.000 2.189 402 R HA 0.121 4.461 4.340 0.000 0.000 0.203 402 R C 1.833 178.084 176.300 -0.082 0.000 1.012 402 R CA 0.538 56.612 56.100 -0.043 0.000 1.015 402 R CB -0.451 29.827 30.300 -0.037 0.000 0.938 402 R HN 0.318 nan 8.270 nan 0.000 0.472 403 L N -0.251 120.894 121.223 -0.130 0.000 2.049 403 L HA 0.182 4.522 4.340 0.000 0.000 0.203 403 L C 0.913 177.694 176.870 -0.147 0.000 1.074 403 L CA 1.553 56.277 54.840 -0.193 0.000 0.749 403 L CB -0.230 41.686 42.059 -0.237 0.000 0.907 403 L HN 0.098 nan 8.230 nan 0.000 0.439 404 M N 0.180 119.681 119.600 -0.164 0.000 3.131 404 M HA 0.074 4.554 4.480 0.000 0.000 0.213 404 M C 0.650 176.970 176.300 0.033 0.000 1.307 404 M CA 0.305 55.554 55.300 -0.085 0.000 1.263 404 M CB -1.125 31.263 32.600 -0.353 0.000 1.419 404 M HN 0.280 nan 8.290 nan 0.000 0.446 405 D N 0.799 121.216 120.400 0.030 0.000 2.338 405 D HA -0.031 4.609 4.640 0.000 0.000 0.224 405 D C 1.802 178.165 176.300 0.105 0.000 0.967 405 D CA 1.000 55.035 54.000 0.057 0.000 0.896 405 D CB 0.436 41.244 40.800 0.013 0.000 1.028 405 D HN 0.303 nan 8.370 nan 0.000 0.493 406 K N 0.240 120.709 120.400 0.115 0.000 2.057 406 K HA -0.033 4.287 4.320 0.000 0.000 0.206 406 K C 2.301 179.021 176.600 0.201 0.000 1.050 406 K CA 0.815 57.202 56.287 0.165 0.000 0.935 406 K CB -0.079 32.539 32.500 0.196 0.000 0.715 406 K HN 0.213 nan 8.250 nan 0.000 0.439 407 I N -0.252 120.436 120.570 0.198 0.000 2.277 407 I HA -0.219 3.951 4.170 0.000 0.000 0.243 407 I C 2.180 178.400 176.117 0.172 0.000 1.094 407 I CA 1.152 62.558 61.300 0.176 0.000 1.393 407 I CB -0.249 37.860 38.000 0.182 0.000 1.078 407 I HN 0.158 nan 8.210 nan 0.000 0.417 408 S N 0.376 116.192 115.700 0.194 0.000 2.402 408 S HA -0.270 4.200 4.470 0.000 0.000 0.233 408 S C 1.902 176.637 174.600 0.226 0.000 1.030 408 S CA 1.835 60.157 58.200 0.203 0.000 1.003 408 S CB -0.629 62.705 63.200 0.223 0.000 0.813 408 S HN 0.592 nan 8.310 nan 0.000 0.477 409 F N 2.550 122.540 119.950 0.066 0.000 2.094 409 F HA 0.183 4.710 4.527 0.000 0.000 0.291 409 F C 1.868 177.693 175.800 0.041 0.000 1.109 409 F CA 1.466 59.496 58.000 0.050 0.000 1.221 409 F CB -0.580 38.447 39.000 0.046 0.000 1.014 409 F HN 0.242 nan 8.300 nan 0.000 0.473 410 S N 0.162 115.855 115.700 -0.010 0.000 2.738 410 S HA 0.601 5.071 4.470 0.000 0.000 0.227 410 S C 0.855 175.429 174.600 -0.042 0.000 1.311 410 S CA -0.076 58.042 58.200 -0.137 0.000 1.249 410 S CB 0.062 63.228 63.200 -0.057 0.000 1.030 410 S HN 0.378 nan 8.310 nan 0.000 0.512 411 A N 1.640 124.444 122.820 -0.025 0.000 1.956 411 A HA 0.197 4.517 4.320 0.000 0.000 0.212 411 A C 2.210 179.779 177.584 -0.026 0.000 1.188 411 A CA 0.779 52.816 52.037 0.000 0.000 0.675 411 A CB -0.721 18.299 19.000 0.034 0.000 0.845 411 A HN 0.582 nan 8.150 nan 0.000 0.455 412 S N 0.929 116.599 115.700 -0.050 0.000 2.368 412 S HA -0.110 4.360 4.470 0.000 0.000 0.224 412 S C 0.886 175.452 174.600 -0.057 0.000 1.029 412 S CA 1.363 59.532 58.200 -0.051 0.000 0.988 412 S CB -0.366 62.795 63.200 -0.065 0.000 0.838 412 S HN 0.571 nan 8.310 nan 0.000 0.462 413 D N 0.740 121.093 120.400 -0.079 0.000 2.332 413 D HA 0.138 4.778 4.640 0.000 0.000 0.244 413 D C 0.158 176.430 176.300 -0.048 0.000 1.136 413 D CA 0.477 54.435 54.000 -0.070 0.000 0.884 413 D CB -0.131 40.611 40.800 -0.097 0.000 0.906 413 D HN 0.364 nan 8.370 nan 0.000 0.520 414 M N 0.278 119.855 119.600 -0.038 0.000 3.731 414 M HA 0.100 4.580 4.480 0.000 0.000 0.442 414 M C -0.267 176.018 176.300 -0.024 0.000 1.776 414 M CA -0.684 54.599 55.300 -0.027 0.000 0.646 414 M CB 0.588 33.175 32.600 -0.021 0.000 1.439 414 M HN -0.242 nan 8.290 nan 0.000 0.523 415 N N 1.043 119.728 118.700 -0.025 0.000 2.454 415 N HA 0.258 4.998 4.740 0.000 0.000 0.254 415 N C 0.899 176.396 175.510 -0.021 0.000 1.228 415 N CA 2.039 55.075 53.050 -0.022 0.000 0.900 415 N CB 0.660 39.133 38.487 -0.022 0.000 1.089 415 N HN 0.598 nan 8.380 nan 0.000 0.449 416 G N 1.750 110.537 108.800 -0.021 0.000 2.351 416 G HA2 -0.223 3.737 3.960 0.000 0.000 0.297 416 G HA3 -0.223 3.737 3.960 0.000 0.000 0.297 416 G C -0.787 174.100 174.900 -0.023 0.000 1.054 416 G CA 0.055 45.142 45.100 -0.021 0.000 1.123 416 G HN 0.701 nan 8.290 nan 0.000 0.512 417 Q N -0.558 119.227 119.800 -0.026 0.000 2.315 417 Q HA 0.513 4.853 4.340 0.000 0.000 0.273 417 Q C -0.745 175.234 176.000 -0.036 0.000 1.053 417 Q CA -0.713 55.072 55.803 -0.030 0.000 0.817 417 Q CB 2.149 30.868 28.738 -0.031 0.000 1.326 417 Q HN 0.205 nan 8.270 nan 0.000 0.423 418 T N 1.941 116.472 114.554 -0.038 0.000 2.832 418 T HA 0.309 4.659 4.350 0.000 0.000 0.313 418 T C -0.158 174.511 174.700 -0.052 0.000 1.035 418 T CA -0.332 61.742 62.100 -0.044 0.000 0.950 418 T CB 0.304 69.150 68.868 -0.038 0.000 0.984 418 T HN 0.224 nan 8.240 nan 0.000 0.486 419 V N 4.762 124.639 119.914 -0.061 0.000 2.432 419 V HA 0.283 4.403 4.120 0.000 0.000 0.275 419 V C 0.476 176.534 176.094 -0.060 0.000 1.043 419 V CA -1.029 61.224 62.300 -0.079 0.000 0.925 419 V CB 0.786 32.556 31.823 -0.089 0.000 0.985 419 V HN 0.726 nan 8.190 nan 0.000 0.466 420 N N 5.046 123.710 118.700 -0.060 0.000 2.437 420 N HA 0.386 5.126 4.740 0.000 0.000 0.243 420 N C -0.489 175.054 175.510 0.055 0.000 1.041 420 N CA -0.136 52.914 53.050 -0.001 0.000 0.940 420 N CB 1.482 39.968 38.487 -0.002 0.000 1.133 420 N HN 0.586 nan 8.380 nan 0.000 0.506 421 I N 3.240 123.927 120.570 0.195 0.000 2.269 421 I HA 0.043 4.213 4.170 0.000 0.000 0.293 421 I C 0.270 176.570 176.117 0.305 0.000 1.106 421 I CA -0.445 61.106 61.300 0.419 0.000 1.248 421 I CB 0.081 38.452 38.000 0.618 0.000 1.444 421 I HN 0.432 nan 8.210 nan 0.000 0.497 422 D N 5.004 125.551 120.400 0.245 0.000 2.650 422 D HA 0.395 5.035 4.640 0.000 0.000 0.255 422 D C 1.020 177.398 176.300 0.130 0.000 1.135 422 D CA -0.690 53.403 54.000 0.154 0.000 1.099 422 D CB 0.861 41.725 40.800 0.108 0.000 1.273 422 D HN 0.261 nan 8.370 nan 0.000 0.628 423 A N -0.044 122.825 122.820 0.082 0.000 1.917 423 A HA -0.054 4.266 4.320 0.000 0.000 0.219 423 A C 2.136 179.761 177.584 0.068 0.000 1.182 423 A CA 3.103 55.174 52.037 0.057 0.000 0.633 423 A CB -1.400 17.624 19.000 0.041 0.000 0.819 423 A HN 0.710 nan 8.150 nan 0.000 0.448 424 A N -2.071 120.803 122.820 0.089 0.000 1.969 424 A HA -0.081 4.239 4.320 0.000 0.000 0.218 424 A C 2.138 179.819 177.584 0.161 0.000 1.169 424 A CA 1.476 53.572 52.037 0.098 0.000 0.635 424 A CB -0.639 18.411 19.000 0.083 0.000 0.810 424 A HN 0.754 nan 8.150 nan 0.000 0.445 425 Y N -0.008 120.307 120.300 0.025 0.000 2.176 425 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 425 Y C 2.362 178.275 175.900 0.020 0.000 1.122 425 Y CA 1.267 59.384 58.100 0.028 0.000 1.128 425 Y CB 0.075 38.561 38.460 0.043 0.000 1.005 425 Y HN 0.099 nan 8.280 nan 0.000 0.509 426 V N 0.941 120.823 119.914 -0.053 0.000 2.287 426 V HA -0.389 3.731 4.120 0.000 0.000 0.248 426 V C 2.676 178.703 176.094 -0.111 0.000 1.053 426 V CA 1.792 63.990 62.300 -0.169 0.000 1.027 426 V CB -1.628 30.140 31.823 -0.091 0.000 0.646 426 V HN 0.589 nan 8.190 nan 0.000 0.447 427 A N -0.379 122.421 122.820 -0.034 0.000 1.859 427 A HA -0.294 4.026 4.320 0.000 0.000 0.217 427 A C 1.857 179.427 177.584 -0.022 0.000 1.198 427 A CA 2.149 54.175 52.037 -0.018 0.000 0.629 427 A CB -0.569 18.438 19.000 0.011 0.000 0.830 427 A HN 0.531 nan 8.150 nan 0.000 0.446 428 D N -0.861 119.539 120.400 0.001 0.000 3.168 428 D HA 0.528 5.168 4.640 0.000 0.000 0.255 428 D C 0.709 176.998 176.300 -0.019 0.000 1.314 428 D CA 0.633 54.640 54.000 0.011 0.000 0.900 428 D CB 0.265 41.098 40.800 0.054 0.000 1.072 428 D HN 0.314 nan 8.370 nan 0.000 0.487 429 A N 0.083 122.842 122.820 -0.103 0.000 2.009 429 A HA 0.128 4.448 4.320 0.000 0.000 0.197 429 A C 1.756 179.268 177.584 -0.119 0.000 1.471 429 A CA 0.026 51.949 52.037 -0.190 0.000 0.973 429 A CB 0.088 18.833 19.000 -0.424 0.000 1.020 429 A HN 0.342 nan 8.150 nan 0.000 0.476 430 L N -4.237 116.929 121.223 -0.094 0.000 2.519 430 L HA 0.720 5.060 4.340 0.000 0.000 0.194 430 L C 1.442 178.289 176.870 -0.039 0.000 1.072 430 L CA 0.480 55.282 54.840 -0.064 0.000 0.845 430 L CB -0.438 41.583 42.059 -0.064 0.000 1.138 430 L HN 0.579 nan 8.230 nan 0.000 0.487 431 G N 1.051 109.830 108.800 -0.035 0.000 2.145 431 G HA2 -0.057 3.903 3.960 0.000 0.000 0.203 431 G HA3 -0.057 3.903 3.960 0.000 0.000 0.203 431 G C -1.007 173.881 174.900 -0.021 0.000 1.096 431 G CA 0.011 45.098 45.100 -0.022 0.000 1.282 431 G HN 0.715 nan 8.290 nan 0.000 0.474 432 E N -1.606 118.582 120.200 -0.020 0.000 2.390 432 E HA 0.615 4.965 4.350 0.000 0.000 0.280 432 E C -1.582 175.005 176.600 -0.022 0.000 0.992 432 E CA -1.029 55.359 56.400 -0.020 0.000 0.790 432 E CB 2.384 32.073 29.700 -0.018 0.000 1.248 432 E HN 0.931 nan 8.360 nan 0.000 0.447 433 V N 1.795 121.694 119.914 -0.025 0.000 2.465 433 V HA 0.219 4.339 4.120 0.000 0.000 0.263 433 V C -0.405 175.669 176.094 -0.034 0.000 0.981 433 V CA -0.690 61.593 62.300 -0.028 0.000 0.838 433 V CB 0.970 32.776 31.823 -0.028 0.000 1.068 433 V HN 0.596 nan 8.190 nan 0.000 0.458 434 V N 2.117 122.012 119.914 -0.032 0.000 2.904 434 V HA 0.321 4.441 4.120 0.000 0.000 0.305 434 V C 0.912 176.982 176.094 -0.039 0.000 1.067 434 V CA -0.688 61.590 62.300 -0.037 0.000 1.044 434 V CB 1.427 33.231 31.823 -0.033 0.000 1.050 434 V HN 0.824 nan 8.190 nan 0.000 0.475 435 E N 1.637 121.810 120.200 -0.045 0.000 2.516 435 E HA -0.120 4.230 4.350 0.000 0.000 0.270 435 E C 0.745 177.319 176.600 -0.043 0.000 1.130 435 E CA 0.463 56.834 56.400 -0.047 0.000 1.023 435 E CB 0.365 30.032 29.700 -0.054 0.000 1.004 435 E HN 0.705 nan 8.360 nan 0.000 0.463 436 N N 0.547 119.222 118.700 -0.043 0.000 2.057 436 N HA -0.220 4.520 4.740 0.000 0.000 0.184 436 N C 1.163 176.643 175.510 -0.051 0.000 1.093 436 N CA 1.361 54.388 53.050 -0.038 0.000 0.902 436 N CB 0.150 38.619 38.487 -0.031 0.000 1.040 436 N HN 0.480 nan 8.380 nan 0.000 0.435 437 E N -0.950 119.204 120.200 -0.076 0.000 2.581 437 E HA 0.038 4.388 4.350 0.000 0.000 0.195 437 E C 0.268 176.763 176.600 -0.174 0.000 0.936 437 E CA 0.260 56.602 56.400 -0.098 0.000 1.387 437 E CB -0.629 29.027 29.700 -0.073 0.000 1.424 437 E HN 0.466 nan 8.360 nan 0.000 0.742 438 D N 0.942 121.214 120.400 -0.214 0.000 3.609 438 D HA -0.346 4.294 4.640 0.000 0.000 0.548 438 D C 1.605 177.623 176.300 -0.469 0.000 1.197 438 D CA 3.634 57.420 54.000 -0.356 0.000 1.532 438 D CB -0.769 39.904 40.800 -0.212 0.000 0.415 438 D HN 0.358 nan 8.370 nan 0.000 0.646 439 L N -1.695 119.365 121.223 -0.272 0.000 1.924 439 L HA -0.198 4.142 4.340 0.000 0.000 0.234 439 L C 2.305 179.048 176.870 -0.211 0.000 1.090 439 L CA 2.074 56.786 54.840 -0.213 0.000 0.816 439 L CB -1.512 40.472 42.059 -0.125 0.000 0.901 439 L HN 0.009 nan 8.230 nan 0.000 0.433 440 S N -0.608 115.009 115.700 -0.138 0.000 2.478 440 S HA -0.200 4.270 4.470 0.000 0.000 0.256 440 S C 1.926 176.475 174.600 -0.086 0.000 1.003 440 S CA 1.351 59.496 58.200 -0.091 0.000 0.976 440 S CB -0.519 62.643 63.200 -0.064 0.000 0.751 440 S HN 0.341 nan 8.310 nan 0.000 0.513 441 R N 0.612 121.003 120.500 -0.182 0.000 2.048 441 R HA 0.149 4.489 4.340 0.000 0.000 0.221 441 R C 0.124 176.491 176.300 0.112 0.000 1.174 441 R CA 0.921 56.971 56.100 -0.084 0.000 0.971 441 R CB -0.327 29.835 30.300 -0.229 0.000 0.863 441 R HN 0.508 nan 8.270 nan 0.000 0.439 442 F N 0.547 120.493 119.950 -0.008 0.000 2.622 442 F HA 0.563 5.090 4.527 0.000 0.000 0.338 442 F C -0.628 175.167 175.800 -0.007 0.000 1.334 442 F CA -1.439 56.557 58.000 -0.007 0.000 1.179 442 F CB 0.709 39.705 39.000 -0.007 0.000 1.471 442 F HN -0.288 nan 8.300 nan 0.000 0.576 443 I N 4.339 124.941 120.570 0.054 0.000 2.743 443 I HA 0.342 4.512 4.170 0.000 0.000 0.292 443 I C -0.939 175.188 176.117 0.016 0.000 1.343 443 I CA -0.792 60.518 61.300 0.017 0.000 1.038 443 I CB 2.379 40.353 38.000 -0.043 0.000 1.311 443 I HN 0.267 nan 8.210 nan 0.000 0.426 444 L N 0.000 121.234 121.223 0.018 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.847 54.840 0.013 0.000 0.813 444 L CB 0.000 42.070 42.059 0.018 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502