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_A DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA 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 0.000 174.564 174.600 -0.060 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.337 63.200 0.229 0.000 0.593 3 E N 0.647 120.687 120.200 -0.266 0.000 2.390 3 E HA 0.555 4.905 4.350 -0.000 0.000 0.280 3 E C -0.845 175.557 176.600 -0.330 0.000 0.992 3 E CA -0.482 55.760 56.400 -0.263 0.000 0.790 3 E CB 0.821 30.368 29.700 -0.256 0.000 1.248 3 E HN 0.141 nan 8.360 nan 0.000 0.447 4 M N 0.834 120.314 119.600 -0.200 0.000 2.150 4 M HA 0.195 4.675 4.480 -0.000 0.000 0.278 4 M C 0.717 176.885 176.300 -0.220 0.000 1.213 4 M CA 0.663 55.860 55.300 -0.171 0.000 1.147 4 M CB 0.008 32.549 32.600 -0.099 0.000 1.371 4 M HN 0.752 nan 8.290 nan 0.000 0.444 5 T N -2.957 111.499 114.554 -0.163 0.000 2.910 5 T HA 0.448 4.798 4.350 -0.000 0.000 0.287 5 T C -2.437 172.216 174.700 -0.078 0.000 1.050 5 T CA -1.854 60.156 62.100 -0.150 0.000 1.011 5 T CB 1.758 70.535 68.868 -0.151 0.000 1.195 5 T HN 0.262 nan 8.240 nan 0.000 0.540 6 P HA -0.120 nan 4.420 nan 0.000 0.212 6 P C 1.706 178.991 177.300 -0.025 0.000 1.174 6 P CA 1.437 64.523 63.100 -0.022 0.000 0.934 6 P CB 0.033 31.729 31.700 -0.007 0.000 0.791 7 R N -0.621 119.862 120.500 -0.028 0.000 2.127 7 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 7 R C 2.335 178.615 176.300 -0.033 0.000 1.134 7 R CA 1.509 57.593 56.100 -0.026 0.000 0.975 7 R CB -0.546 29.738 30.300 -0.025 0.000 0.865 7 R HN 0.300 nan 8.270 nan 0.000 0.447 8 E N 0.563 120.736 120.200 -0.045 0.000 2.031 8 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 8 E C 1.878 178.453 176.600 -0.042 0.000 0.994 8 E CA 1.368 57.739 56.400 -0.050 0.000 0.800 8 E CB 0.000 29.658 29.700 -0.070 0.000 0.752 8 E HN 0.275 nan 8.360 nan 0.000 0.447 9 I N -0.023 120.523 120.570 -0.040 0.000 2.252 9 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 9 I C 2.254 178.357 176.117 -0.022 0.000 1.102 9 I CA 0.607 61.889 61.300 -0.030 0.000 1.385 9 I CB -0.357 37.629 38.000 -0.024 0.000 1.064 9 I HN 0.048 nan 8.210 nan 0.000 0.414 10 V N 0.592 120.494 119.914 -0.019 0.000 2.332 10 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 10 V C 2.612 178.693 176.094 -0.022 0.000 1.055 10 V CA 2.273 64.564 62.300 -0.015 0.000 1.038 10 V CB -0.751 31.065 31.823 -0.012 0.000 0.651 10 V HN 0.388 nan 8.190 nan 0.000 0.450 11 S N -0.593 115.090 115.700 -0.028 0.000 2.370 11 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 11 S C 2.036 176.607 174.600 -0.048 0.000 1.033 11 S CA 1.800 59.977 58.200 -0.038 0.000 1.011 11 S CB -0.332 62.846 63.200 -0.036 0.000 0.852 11 S HN 0.674 nan 8.310 nan 0.000 0.457 12 E N 1.523 121.702 120.200 -0.035 0.000 2.077 12 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 12 E C 1.848 178.452 176.600 0.007 0.000 0.989 12 E CA 1.105 57.490 56.400 -0.025 0.000 0.800 12 E CB -0.420 29.275 29.700 -0.007 0.000 0.746 12 E HN 0.494 nan 8.360 nan 0.000 0.452 13 L N 0.579 121.808 121.223 0.011 0.000 2.141 13 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 13 L C 1.747 178.625 176.870 0.012 0.000 1.094 13 L CA 1.042 55.903 54.840 0.035 0.000 0.763 13 L CB -0.416 41.645 42.059 0.004 0.000 0.908 13 L HN 0.101 nan 8.230 nan 0.000 0.437 14 D N 0.089 120.469 120.400 -0.033 0.000 2.309 14 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 14 D C 2.012 178.235 176.300 -0.129 0.000 0.968 14 D CA 0.966 54.932 54.000 -0.058 0.000 0.882 14 D CB -0.002 40.766 40.800 -0.054 0.000 0.918 14 D HN 0.466 nan 8.370 nan 0.000 0.503 15 Q N -0.904 118.756 119.800 -0.233 0.000 2.472 15 Q HA -0.063 4.277 4.340 -0.000 0.000 0.208 15 Q C 0.692 176.272 176.000 -0.699 0.000 0.958 15 Q CA 0.712 56.177 55.803 -0.564 0.000 0.932 15 Q CB 0.237 28.450 28.738 -0.875 0.000 1.007 15 Q HN 0.497 nan 8.270 nan 0.000 0.508 16 H N -2.453 116.529 119.070 -0.148 0.000 3.583 16 H HA 0.222 4.778 4.556 -0.000 0.000 0.251 16 H C -0.697 174.602 175.328 -0.048 0.000 1.060 16 H CA -0.243 55.752 56.048 -0.088 0.000 1.159 16 H CB 1.162 30.873 29.762 -0.085 0.000 1.496 16 H HN -0.047 nan 8.280 nan 0.000 0.540 17 I N 1.913 122.525 120.570 0.070 0.000 2.433 17 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 17 I C -0.748 175.382 176.117 0.021 0.000 1.001 17 I CA -0.704 60.622 61.300 0.045 0.000 1.119 17 I CB 1.807 39.827 38.000 0.033 0.000 1.289 17 I HN 0.034 nan 8.210 nan 0.000 0.438 18 I N 5.052 125.640 120.570 0.029 0.000 2.353 18 I HA 0.602 4.772 4.170 -0.000 0.000 0.293 18 I C 1.007 177.134 176.117 0.016 0.000 0.992 18 I CA 0.113 61.424 61.300 0.018 0.000 1.268 18 I CB 0.230 38.246 38.000 0.026 0.000 1.387 18 I HN 0.830 nan 8.210 nan 0.000 0.478 19 G N 6.290 115.093 108.800 0.005 0.000 2.562 19 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.250 19 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.250 19 G C -0.382 174.525 174.900 0.011 0.000 1.269 19 G CA -0.339 44.764 45.100 0.004 0.000 0.919 19 G HN 0.657 nan 8.290 nan 0.000 0.574 20 Q N -2.733 117.076 119.800 0.015 0.000 2.453 20 Q HA -0.163 4.177 4.340 -0.000 0.000 0.350 20 Q C 1.357 177.368 176.000 0.019 0.000 1.447 20 Q CA 1.938 57.754 55.803 0.022 0.000 0.968 20 Q CB -2.100 26.657 28.738 0.032 0.000 1.175 20 Q HN 2.110 nan 8.270 nan 0.000 0.354 21 A N 1.022 123.850 122.820 0.014 0.000 1.835 21 A HA -0.137 4.183 4.320 -0.000 0.000 0.213 21 A C 1.559 179.153 177.584 0.015 0.000 1.210 21 A CA 1.308 53.351 52.037 0.011 0.000 0.605 21 A CB -0.058 18.946 19.000 0.006 0.000 0.860 21 A HN 0.486 nan 8.150 nan 0.000 0.447 22 D N 0.736 121.146 120.400 0.017 0.000 2.157 22 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 22 D C 2.139 178.456 176.300 0.028 0.000 1.004 22 D CA 1.819 55.831 54.000 0.020 0.000 0.854 22 D CB -0.624 40.188 40.800 0.020 0.000 0.936 22 D HN 0.442 nan 8.370 nan 0.000 0.446 23 A N 1.322 124.162 122.820 0.034 0.000 1.851 23 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 23 A C 2.153 179.761 177.584 0.040 0.000 1.195 23 A CA 1.985 54.050 52.037 0.046 0.000 0.622 23 A CB -0.556 18.476 19.000 0.053 0.000 0.831 23 A HN 0.159 nan 8.150 nan 0.000 0.444 24 K N -0.937 119.479 120.400 0.028 0.000 2.020 24 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 24 K C 2.410 179.021 176.600 0.020 0.000 1.050 24 K CA 1.904 58.202 56.287 0.019 0.000 0.929 24 K CB -0.240 32.266 32.500 0.010 0.000 0.714 24 K HN 0.393 nan 8.250 nan 0.000 0.443 25 R N 0.294 120.805 120.500 0.018 0.000 2.115 25 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 25 R C 2.337 178.653 176.300 0.027 0.000 1.133 25 R CA 1.785 57.896 56.100 0.018 0.000 0.935 25 R CB -0.500 29.810 30.300 0.016 0.000 0.853 25 R HN 0.299 nan 8.270 nan 0.000 0.433 26 A N 0.291 123.131 122.820 0.034 0.000 1.859 26 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 26 A C 2.265 179.880 177.584 0.050 0.000 1.209 26 A CA 2.589 54.652 52.037 0.043 0.000 0.639 26 A CB -1.244 17.786 19.000 0.050 0.000 0.835 26 A HN 0.352 nan 8.150 nan 0.000 0.450 27 V N -2.341 117.606 119.914 0.054 0.000 2.720 27 V HA -0.015 4.105 4.120 -0.000 0.000 0.256 27 V C 2.466 178.586 176.094 0.044 0.000 1.082 27 V CA 1.768 64.103 62.300 0.058 0.000 1.101 27 V CB -1.756 30.100 31.823 0.055 0.000 0.693 27 V HN 0.627 nan 8.190 nan 0.000 0.479 28 A N 2.152 124.991 122.820 0.032 0.000 1.832 28 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 28 A C 2.255 179.859 177.584 0.033 0.000 1.200 28 A CA 1.909 53.959 52.037 0.022 0.000 0.610 28 A CB -0.711 18.296 19.000 0.012 0.000 0.842 28 A HN 0.752 nan 8.150 nan 0.000 0.444 29 I N -1.747 118.845 120.570 0.037 0.000 2.530 29 I HA -0.170 4.000 4.170 -0.000 0.000 0.257 29 I C 2.149 178.302 176.117 0.060 0.000 1.179 29 I CA 1.651 62.979 61.300 0.047 0.000 1.440 29 I CB -0.288 37.738 38.000 0.043 0.000 1.087 29 I HN 0.251 nan 8.210 nan 0.000 0.440 30 A N 1.718 124.575 122.820 0.060 0.000 1.854 30 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 30 A C 2.218 179.848 177.584 0.076 0.000 1.192 30 A CA 1.526 53.605 52.037 0.070 0.000 0.611 30 A CB -0.981 18.064 19.000 0.075 0.000 0.832 30 A HN 0.515 nan 8.150 nan 0.000 0.442 31 L N -0.329 120.934 121.223 0.067 0.000 2.191 31 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 31 L C 2.241 179.166 176.870 0.091 0.000 1.103 31 L CA 2.209 57.090 54.840 0.069 0.000 0.769 31 L CB -0.720 41.366 42.059 0.044 0.000 0.908 31 L HN 0.382 nan 8.230 nan 0.000 0.438 32 R N 0.093 120.647 120.500 0.090 0.000 2.062 32 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 32 R C 1.969 178.387 176.300 0.197 0.000 1.128 32 R CA 1.430 57.609 56.100 0.132 0.000 0.960 32 R CB -0.819 29.536 30.300 0.092 0.000 0.855 32 R HN 0.392 nan 8.270 nan 0.000 0.432 33 N N 0.607 119.390 118.700 0.138 0.000 2.513 33 N HA -0.165 4.575 4.740 -0.000 0.000 0.187 33 N C 1.435 177.011 175.510 0.109 0.000 1.056 33 N CA 0.730 53.851 53.050 0.118 0.000 0.907 33 N CB -0.141 38.397 38.487 0.084 0.000 0.954 33 N HN 0.130 nan 8.380 nan 0.000 0.445 34 R N -0.600 119.979 120.500 0.131 0.000 2.073 34 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 34 R C 1.937 178.312 176.300 0.125 0.000 1.120 34 R CA 1.045 57.210 56.100 0.108 0.000 0.967 34 R CB -0.538 29.828 30.300 0.110 0.000 0.862 34 R HN 0.367 nan 8.270 nan 0.000 0.436 35 W N 0.601 121.901 121.300 0.000 0.000 2.476 35 W HA 0.026 4.686 4.660 -0.000 0.000 0.281 35 W C 1.564 178.081 176.519 -0.004 0.000 1.230 35 W CA 0.837 58.180 57.345 -0.003 0.000 1.287 35 W CB 0.055 29.514 29.460 -0.001 0.000 1.108 35 W HN -0.061 nan 8.180 nan 0.000 0.567 36 R N 0.471 121.004 120.500 0.056 0.000 2.082 36 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 36 R C 1.770 177.917 176.300 -0.255 0.000 1.136 36 R CA 1.474 57.472 56.100 -0.170 0.000 0.935 36 R CB -0.741 29.594 30.300 0.059 0.000 0.842 36 R HN 0.109 nan 8.270 nan 0.000 0.430 37 R N 0.681 121.104 120.500 -0.128 0.000 2.840 37 R HA -0.059 4.281 4.340 -0.000 0.000 0.282 37 R C 0.467 176.646 176.300 -0.202 0.000 1.133 37 R CA 0.446 56.466 56.100 -0.133 0.000 1.208 37 R CB 0.252 30.503 30.300 -0.081 0.000 1.160 37 R HN 0.183 nan 8.270 nan 0.000 0.576 38 M N -0.688 118.805 119.600 -0.177 0.000 2.908 38 M HA -0.296 4.184 4.480 -0.000 0.000 0.191 38 M C 0.410 176.562 176.300 -0.246 0.000 0.619 38 M CA 1.377 56.568 55.300 -0.182 0.000 0.709 38 M CB -0.879 31.627 32.600 -0.156 0.000 2.554 38 M HN 0.802 nan 8.290 nan 0.000 0.356 39 Q N -0.380 119.246 119.800 -0.290 0.000 2.254 39 Q HA 0.444 4.784 4.340 -0.000 0.000 0.259 39 Q C 0.104 175.980 176.000 -0.207 0.000 0.815 39 Q CA 0.185 55.788 55.803 -0.333 0.000 0.961 39 Q CB 0.733 29.129 28.738 -0.569 0.000 1.140 39 Q HN 0.625 nan 8.270 nan 0.000 0.502 40 L N 1.170 122.292 121.223 -0.168 0.000 2.464 40 L HA 0.114 4.454 4.340 -0.000 0.000 0.264 40 L C 1.321 178.144 176.870 -0.079 0.000 1.199 40 L CA -0.183 54.593 54.840 -0.106 0.000 0.818 40 L CB 0.343 42.353 42.059 -0.083 0.000 1.102 40 L HN 0.187 nan 8.230 nan 0.000 0.473 41 Q N 1.103 120.871 119.800 -0.053 0.000 1.857 41 Q HA -0.236 4.104 4.340 -0.000 0.000 0.237 41 Q C 1.334 177.315 176.000 -0.031 0.000 1.004 41 Q CA 2.778 58.558 55.803 -0.039 0.000 0.881 41 Q CB 0.132 28.855 28.738 -0.026 0.000 0.946 41 Q HN 0.690 nan 8.270 nan 0.000 0.421 42 E N -3.801 116.390 120.200 -0.015 0.000 2.097 42 E HA 0.089 4.439 4.350 -0.000 0.000 0.231 42 E C -1.634 174.980 176.600 0.024 0.000 1.073 42 E CA 0.317 56.715 56.400 -0.002 0.000 1.554 42 E CB -0.384 29.310 29.700 -0.010 0.000 3.728 42 E HN 0.219 nan 8.360 nan 0.000 1.007 43 P HA -0.086 nan 4.420 nan 0.000 0.213 43 P C 1.359 178.692 177.300 0.056 0.000 1.170 43 P CA 1.263 64.385 63.100 0.037 0.000 0.893 43 P CB 0.073 31.785 31.700 0.020 0.000 0.784 44 L N -1.279 119.962 121.223 0.030 0.000 2.141 44 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 44 L C 2.704 179.592 176.870 0.029 0.000 1.094 44 L CA 1.140 55.995 54.840 0.025 0.000 0.763 44 L CB -0.473 41.588 42.059 0.003 0.000 0.908 44 L HN -0.117 nan 8.230 nan 0.000 0.437 45 R N -0.594 119.916 120.500 0.018 0.000 2.119 45 R HA -0.281 4.059 4.340 -0.000 0.000 0.246 45 R C 2.317 178.637 176.300 0.034 0.000 1.146 45 R CA 2.020 58.117 56.100 -0.004 0.000 0.962 45 R CB -0.266 30.024 30.300 -0.015 0.000 0.863 45 R HN 0.353 nan 8.270 nan 0.000 0.442 46 H N -0.092 118.983 119.070 0.008 0.000 2.384 46 H HA 0.092 4.648 4.556 -0.000 0.000 0.300 46 H C 1.631 177.047 175.328 0.146 0.000 1.057 46 H CA 1.338 57.436 56.048 0.085 0.000 1.370 46 H CB 0.246 30.050 29.762 0.072 0.000 1.417 46 H HN 0.187 nan 8.280 nan 0.000 0.527 47 E N 0.344 120.592 120.200 0.080 0.000 2.118 47 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 47 E C 0.478 177.082 176.600 0.007 0.000 0.992 47 E CA 0.564 56.977 56.400 0.022 0.000 0.804 47 E CB -0.625 29.099 29.700 0.041 0.000 0.741 47 E HN 0.193 nan 8.360 nan 0.000 0.458 48 V N 2.627 122.563 119.914 0.036 0.000 2.521 48 V HA 0.059 4.179 4.120 -0.000 0.000 0.286 48 V C 0.107 176.262 176.094 0.101 0.000 1.034 48 V CA 0.358 62.684 62.300 0.044 0.000 1.045 48 V CB 0.757 32.597 31.823 0.029 0.000 0.974 48 V HN 0.310 nan 8.190 nan 0.000 0.480 49 T N 5.016 119.601 114.554 0.051 0.000 2.924 49 T HA 0.687 5.037 4.350 -0.000 0.000 0.291 49 T C -2.754 171.984 174.700 0.063 0.000 1.045 49 T CA -2.023 60.101 62.100 0.041 0.000 1.015 49 T CB 1.505 70.327 68.868 -0.076 0.000 1.103 49 T HN 0.515 nan 8.240 nan 0.000 0.496 50 P HA 0.163 nan 4.420 nan 0.000 0.265 50 P C -0.494 176.849 177.300 0.072 0.000 1.187 50 P CA -0.311 62.844 63.100 0.091 0.000 0.766 50 P CB 0.298 32.065 31.700 0.111 0.000 0.820 51 K N 3.003 123.446 120.400 0.071 0.000 2.319 51 K HA 0.224 4.544 4.320 -0.000 0.000 0.237 51 K C -0.067 176.577 176.600 0.073 0.000 1.113 51 K CA -0.441 55.881 56.287 0.058 0.000 1.072 51 K CB -0.272 32.257 32.500 0.048 0.000 1.734 51 K HN 0.397 nan 8.250 nan 0.000 0.429 52 N N 1.772 120.525 118.700 0.090 0.000 2.236 52 N HA -0.068 4.672 4.740 -0.000 0.000 0.238 52 N C 0.266 175.831 175.510 0.091 0.000 1.244 52 N CA 0.721 53.842 53.050 0.118 0.000 0.848 52 N CB 0.730 39.297 38.487 0.134 0.000 1.094 52 N HN 0.346 nan 8.380 nan 0.000 0.448 53 I N 1.098 121.735 120.570 0.111 0.000 2.530 53 I HA 0.279 4.449 4.170 -0.000 0.000 0.297 53 I C -0.439 175.732 176.117 0.089 0.000 1.011 53 I CA -0.911 60.446 61.300 0.095 0.000 1.107 53 I CB 1.880 39.948 38.000 0.113 0.000 1.285 53 I HN 0.214 nan 8.210 nan 0.000 0.436 54 L N 6.792 128.055 121.223 0.067 0.000 2.342 54 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 54 L C -0.851 176.068 176.870 0.082 0.000 0.997 54 L CA -0.144 54.737 54.840 0.068 0.000 0.838 54 L CB 1.086 43.162 42.059 0.028 0.000 1.224 54 L HN 0.520 nan 8.230 nan 0.000 0.416 55 M N 6.266 125.941 119.600 0.124 0.000 2.144 55 M HA 0.433 4.913 4.480 -0.000 0.000 0.356 55 M C -0.928 175.471 176.300 0.165 0.000 1.217 55 M CA -0.088 55.296 55.300 0.141 0.000 1.087 55 M CB 1.284 33.999 32.600 0.192 0.000 1.609 55 M HN 0.473 nan 8.290 nan 0.000 0.467 56 I N 2.751 123.404 120.570 0.138 0.000 2.420 56 I HA 0.673 4.843 4.170 -0.000 0.000 0.282 56 I C 0.153 176.356 176.117 0.144 0.000 1.019 56 I CA -0.230 61.179 61.300 0.183 0.000 1.130 56 I CB 1.705 39.761 38.000 0.094 0.000 1.262 56 I HN 0.807 nan 8.210 nan 0.000 0.454 57 G N 6.383 115.276 108.800 0.155 0.000 2.660 57 G HA2 0.615 4.575 3.960 -0.000 0.000 0.290 57 G HA3 0.615 4.575 3.960 -0.000 0.000 0.290 57 G C -3.264 171.699 174.900 0.105 0.000 1.432 57 G CA -1.030 44.138 45.100 0.113 0.000 0.807 57 G HN 0.212 nan 8.290 nan 0.000 0.485 58 P HA 0.222 nan 4.420 nan 0.000 0.275 58 P C 0.170 177.513 177.300 0.071 0.000 1.270 58 P CA 0.021 63.161 63.100 0.067 0.000 0.791 58 P CB 0.255 31.988 31.700 0.054 0.000 1.089 59 T N -0.619 113.971 114.554 0.060 0.000 2.902 59 T HA 0.301 4.651 4.350 -0.000 0.000 0.301 59 T C 1.105 175.856 174.700 0.084 0.000 1.012 59 T CA 0.941 63.080 62.100 0.064 0.000 1.151 59 T CB -0.831 68.066 68.868 0.048 0.000 0.946 59 T HN 0.831 nan 8.240 nan 0.000 0.542 60 G N 1.851 110.704 108.800 0.089 0.000 2.386 60 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.295 60 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.295 60 G C 0.501 175.475 174.900 0.123 0.000 0.979 60 G CA 0.241 45.401 45.100 0.101 0.000 1.193 60 G HN 1.395 nan 8.290 nan 0.000 0.508 61 V N -2.672 117.307 119.914 0.108 0.000 3.380 61 V HA 0.718 4.838 4.120 -0.000 0.000 0.307 61 V C 1.624 177.771 176.094 0.089 0.000 1.434 61 V CA 0.790 63.152 62.300 0.104 0.000 1.075 61 V CB 0.083 31.956 31.823 0.085 0.000 0.954 61 V HN 2.103 nan 8.190 nan 0.000 0.444 62 G N 0.648 109.498 108.800 0.083 0.000 2.255 62 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.196 62 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.196 62 G C 0.832 175.760 174.900 0.047 0.000 0.998 62 G CA 0.243 45.377 45.100 0.057 0.000 0.656 62 G HN 0.380 nan 8.290 nan 0.000 0.490 63 K N 0.102 120.559 120.400 0.095 0.000 2.077 63 K HA -0.156 4.164 4.320 -0.000 0.000 0.213 63 K C 2.485 179.109 176.600 0.041 0.000 1.051 63 K CA 2.218 58.597 56.287 0.154 0.000 0.929 63 K CB -0.278 32.384 32.500 0.270 0.000 0.715 63 K HN 0.438 nan 8.250 nan 0.000 0.451 64 T N 0.627 115.143 114.554 -0.062 0.000 2.852 64 T HA -0.047 4.303 4.350 -0.000 0.000 0.256 64 T C 1.625 176.134 174.700 -0.318 0.000 1.038 64 T CA 0.642 62.517 62.100 -0.376 0.000 1.141 64 T CB -0.016 68.726 68.868 -0.209 0.000 0.869 64 T HN 0.148 nan 8.240 nan 0.000 0.439 65 E N 1.111 121.210 120.200 -0.168 0.000 2.118 65 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 65 E C 2.197 178.685 176.600 -0.187 0.000 0.992 65 E CA 0.764 57.064 56.400 -0.167 0.000 0.804 65 E CB -0.339 29.313 29.700 -0.079 0.000 0.741 65 E HN 0.518 nan 8.360 nan 0.000 0.458 66 I N 0.669 121.163 120.570 -0.126 0.000 2.163 66 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 66 I C 2.476 178.502 176.117 -0.152 0.000 1.085 66 I CA 1.259 62.501 61.300 -0.097 0.000 1.347 66 I CB -0.381 37.605 38.000 -0.024 0.000 1.044 66 I HN 0.017 nan 8.210 nan 0.000 0.408 67 A N 0.470 123.168 122.820 -0.204 0.000 1.898 67 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 67 A C 2.447 179.731 177.584 -0.501 0.000 1.181 67 A CA 1.404 53.313 52.037 -0.214 0.000 0.620 67 A CB -0.591 18.303 19.000 -0.177 0.000 0.819 67 A HN 0.298 nan 8.150 nan 0.000 0.442 68 R N -0.880 119.212 120.500 -0.681 0.000 2.096 68 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 68 R C 2.239 178.171 176.300 -0.613 0.000 1.127 68 R CA 1.184 56.714 56.100 -0.950 0.000 0.968 68 R CB -0.112 29.814 30.300 -0.623 0.000 0.861 68 R HN 0.307 nan 8.270 nan 0.000 0.440 69 R N 0.324 120.574 120.500 -0.416 0.000 2.115 69 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 69 R C 2.196 178.346 176.300 -0.250 0.000 1.100 69 R CA 0.573 56.469 56.100 -0.340 0.000 0.980 69 R CB -0.809 29.300 30.300 -0.319 0.000 0.875 69 R HN 0.221 nan 8.270 nan 0.000 0.445 70 L N 1.010 122.104 121.223 -0.215 0.000 2.012 70 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 70 L C 2.215 179.011 176.870 -0.123 0.000 1.073 70 L CA 2.103 56.868 54.840 -0.124 0.000 0.748 70 L CB -0.714 41.303 42.059 -0.070 0.000 0.891 70 L HN 0.147 nan 8.230 nan 0.000 0.431 71 A N -0.854 121.849 122.820 -0.195 0.000 1.898 71 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 71 A C 2.335 179.839 177.584 -0.132 0.000 1.181 71 A CA 1.837 53.793 52.037 -0.135 0.000 0.620 71 A CB -0.614 18.263 19.000 -0.205 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 K N 0.276 120.551 120.400 -0.208 0.000 2.009 72 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 72 K C 1.695 178.235 176.600 -0.099 0.000 1.049 72 K CA 1.931 58.124 56.287 -0.156 0.000 0.929 72 K CB -0.714 31.662 32.500 -0.207 0.000 0.714 72 K HN 0.542 nan 8.250 nan 0.000 0.440 73 L N -1.979 119.185 121.223 -0.099 0.000 2.551 73 L HA 0.291 4.631 4.340 -0.000 0.000 0.228 73 L C 1.515 178.363 176.870 -0.037 0.000 1.153 73 L CA 1.599 56.404 54.840 -0.057 0.000 0.851 73 L CB -0.373 41.656 42.059 -0.050 0.000 0.959 73 L HN 0.072 nan 8.230 nan 0.000 0.451 74 A N -0.258 122.541 122.820 -0.036 0.000 2.431 74 A HA 0.192 4.512 4.320 -0.000 0.000 0.239 74 A C 0.963 178.545 177.584 -0.004 0.000 1.230 74 A CA 0.232 52.262 52.037 -0.012 0.000 0.928 74 A CB -0.623 18.377 19.000 0.001 0.000 1.006 74 A HN 0.540 nan 8.150 nan 0.000 0.520 75 N N -0.881 117.809 118.700 -0.016 0.000 2.688 75 N HA -0.161 4.579 4.740 -0.000 0.000 0.258 75 N C -0.304 175.211 175.510 0.009 0.000 1.016 75 N CA 0.818 53.863 53.050 -0.007 0.000 0.747 75 N CB -1.275 37.210 38.487 -0.003 0.000 0.895 75 N HN 0.814 nan 8.380 nan 0.000 0.543 76 A N 0.889 123.720 122.820 0.018 0.000 2.355 76 A HA 0.774 5.094 4.320 -0.000 0.000 0.324 76 A C -2.512 175.116 177.584 0.073 0.000 1.117 76 A CA -1.527 50.535 52.037 0.042 0.000 0.785 76 A CB 1.192 20.223 19.000 0.051 0.000 1.254 76 A HN 0.255 nan 8.150 nan 0.000 0.453 77 P HA 0.306 nan 4.420 nan 0.000 0.264 77 P C -1.050 176.338 177.300 0.147 0.000 1.193 77 P CA 0.520 63.666 63.100 0.076 0.000 0.763 77 P CB 0.082 31.799 31.700 0.029 0.000 0.810 78 F N 4.805 124.744 119.950 -0.018 0.000 2.603 78 F HA 0.759 5.286 4.527 -0.000 0.000 0.317 78 F C -1.280 174.523 175.800 0.006 0.000 1.066 78 F CA -1.163 56.830 58.000 -0.013 0.000 0.941 78 F CB 1.486 40.471 39.000 -0.025 0.000 1.291 78 F HN 0.197 nan 8.300 nan 0.000 0.472 79 I N 3.941 123.888 120.570 -1.038 0.000 2.753 79 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 79 I C -2.086 173.579 176.117 -0.753 0.000 1.425 79 I CA -0.491 60.438 61.300 -0.618 0.000 1.039 79 I CB 1.975 39.827 38.000 -0.246 0.000 1.349 79 I HN 0.651 nan 8.210 nan 0.000 0.430 80 K N 7.141 127.354 120.400 -0.312 0.000 2.270 80 K HA 0.885 5.205 4.320 -0.000 0.000 0.255 80 K C -1.716 174.921 176.600 0.063 0.000 0.936 80 K CA -0.632 55.651 56.287 -0.008 0.000 0.809 80 K CB 1.911 34.542 32.500 0.218 0.000 1.131 80 K HN 0.683 nan 8.250 nan 0.000 0.427 81 V N -0.059 119.916 119.914 0.102 0.000 2.888 81 V HA 0.497 4.617 4.120 -0.000 0.000 0.309 81 V C -0.971 175.171 176.094 0.080 0.000 1.114 81 V CA -1.015 61.339 62.300 0.090 0.000 0.940 81 V CB 1.684 33.600 31.823 0.155 0.000 1.021 81 V HN 0.886 nan 8.190 nan 0.000 0.426 82 E N 2.231 122.448 120.200 0.028 0.000 2.338 82 E HA 0.660 5.010 4.350 -0.000 0.000 0.272 82 E C 1.082 177.710 176.600 0.047 0.000 1.029 82 E CA 0.557 56.962 56.400 0.008 0.000 0.872 82 E CB 1.824 31.503 29.700 -0.035 0.000 1.015 82 E HN 0.993 nan 8.360 nan 0.000 0.417 83 A N 2.590 125.446 122.820 0.061 0.000 1.930 83 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 83 A C 1.980 179.661 177.584 0.161 0.000 1.175 83 A CA 1.891 54.015 52.037 0.145 0.000 0.627 83 A CB -0.897 18.131 19.000 0.045 0.000 0.815 83 A HN 0.759 nan 8.150 nan 0.000 0.443 84 T N -1.570 113.004 114.554 0.034 0.000 3.051 84 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 84 T C 1.592 176.247 174.700 -0.074 0.000 1.127 84 T CA 1.351 63.451 62.100 0.000 0.000 1.107 84 T CB -0.360 68.489 68.868 -0.031 0.000 0.898 84 T HN 0.566 nan 8.240 nan 0.000 0.517 85 K N 0.669 120.940 120.400 -0.214 0.000 2.442 85 K HA -0.076 4.244 4.320 -0.000 0.000 0.199 85 K C 0.105 176.285 176.600 -0.699 0.000 1.044 85 K CA 0.921 56.901 56.287 -0.512 0.000 0.941 85 K CB -0.289 31.748 32.500 -0.772 0.000 0.759 85 K HN 0.544 nan 8.250 nan 0.000 0.472 86 F N 0.056 119.995 119.950 -0.018 0.000 2.698 86 F HA 0.205 4.732 4.527 -0.000 0.000 0.304 86 F C 0.559 176.348 175.800 -0.018 0.000 1.108 86 F CA -0.722 57.268 58.000 -0.016 0.000 1.263 86 F CB 0.338 39.328 39.000 -0.017 0.000 1.013 86 F HN -0.240 nan 8.300 nan 0.000 0.532 96 V N 3.730 123.611 119.914 -0.055 0.000 2.591 96 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 96 V C 0.921 176.936 176.094 -0.132 0.000 1.053 96 V CA 2.075 64.163 62.300 -0.353 0.000 1.068 96 V CB 0.015 31.528 31.823 -0.516 0.000 0.689 96 V HN 0.688 nan 8.190 nan 0.000 0.462 97 D N 0.065 120.438 120.400 -0.046 0.000 2.350 97 D HA -0.114 4.526 4.640 -0.000 0.000 0.216 97 D C 2.310 178.631 176.300 0.035 0.000 0.968 97 D CA 1.365 55.362 54.000 -0.006 0.000 0.894 97 D CB -0.091 40.709 40.800 0.001 0.000 0.909 97 D HN 0.660 nan 8.370 nan 0.000 0.520 98 S N 0.642 116.385 115.700 0.072 0.000 2.400 98 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 98 S C 2.176 176.832 174.600 0.094 0.000 1.025 98 S CA 0.391 58.648 58.200 0.094 0.000 0.993 98 S CB -0.597 62.687 63.200 0.139 0.000 0.808 98 S HN 0.270 nan 8.310 nan 0.000 0.478 99 I N 1.193 121.829 120.570 0.109 0.000 2.194 99 I HA -0.182 3.988 4.170 -0.000 0.000 0.246 99 I C 2.196 178.342 176.117 0.049 0.000 1.093 99 I CA 1.268 62.625 61.300 0.094 0.000 1.355 99 I CB -0.419 37.636 38.000 0.092 0.000 1.046 99 I HN 0.323 nan 8.210 nan 0.000 0.413 100 I N 0.207 120.805 120.570 0.046 0.000 2.333 100 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 100 I C 2.590 178.731 176.117 0.040 0.000 1.106 100 I CA 1.246 62.567 61.300 0.034 0.000 1.411 100 I CB -1.326 36.700 38.000 0.043 0.000 1.082 100 I HN 0.212 nan 8.210 nan 0.000 0.420 101 R N 0.991 121.520 120.500 0.049 0.000 2.096 101 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 101 R C 1.887 178.224 176.300 0.063 0.000 1.139 101 R CA 2.044 58.179 56.100 0.057 0.000 0.952 101 R CB -0.049 30.281 30.300 0.049 0.000 0.854 101 R HN 0.304 nan 8.270 nan 0.000 0.436 102 D N 0.182 120.613 120.400 0.052 0.000 2.117 102 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 102 D C 1.762 178.080 176.300 0.031 0.000 0.982 102 D CA 0.747 54.774 54.000 0.044 0.000 0.828 102 D CB -0.237 40.587 40.800 0.039 0.000 0.967 102 D HN 0.145 nan 8.370 nan 0.000 0.464 103 L N 0.714 121.945 121.223 0.013 0.000 2.127 103 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 103 L C 1.994 178.870 176.870 0.009 0.000 1.089 103 L CA 1.610 56.444 54.840 -0.010 0.000 0.757 103 L CB -0.678 41.357 42.059 -0.039 0.000 0.899 103 L HN -0.059 nan 8.230 nan 0.000 0.434 104 T N -0.977 113.596 114.554 0.032 0.000 2.812 104 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 104 T C 1.468 176.184 174.700 0.028 0.000 1.042 104 T CA 1.218 63.340 62.100 0.037 0.000 1.140 104 T CB -0.280 68.644 68.868 0.093 0.000 0.870 104 T HN 0.347 nan 8.240 nan 0.000 0.445 105 D N 1.026 121.475 120.400 0.082 0.000 2.123 105 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 105 D C 2.312 178.630 176.300 0.030 0.000 0.992 105 D CA 1.022 55.078 54.000 0.092 0.000 0.833 105 D CB -0.473 40.389 40.800 0.104 0.000 0.954 105 D HN 0.285 nan 8.370 nan 0.000 0.455 106 S N -0.135 115.581 115.700 0.027 0.000 2.400 106 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 106 S C 1.919 176.523 174.600 0.005 0.000 1.025 106 S CA 1.413 59.628 58.200 0.025 0.000 0.993 106 S CB -0.100 63.122 63.200 0.037 0.000 0.808 106 S HN 0.263 nan 8.310 nan 0.000 0.478 107 A N 0.065 122.875 122.820 -0.016 0.000 2.119 107 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 107 A C 1.962 179.501 177.584 -0.076 0.000 1.153 107 A CA 1.128 53.143 52.037 -0.037 0.000 0.692 107 A CB -0.444 18.530 19.000 -0.043 0.000 0.799 107 A HN 0.566 nan 8.150 nan 0.000 0.458 108 M N -0.305 119.231 119.600 -0.105 0.000 2.134 108 M HA 0.075 4.555 4.480 -0.000 0.000 0.262 108 M C 1.963 178.231 176.300 -0.052 0.000 1.076 108 M CA 1.810 57.031 55.300 -0.132 0.000 1.143 108 M CB -0.415 32.083 32.600 -0.170 0.000 1.346 108 M HN 0.375 nan 8.290 nan 0.000 0.421 109 K N -0.451 119.937 120.400 -0.021 0.000 2.103 109 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 109 K C 1.863 178.460 176.600 -0.006 0.000 1.048 109 K CA 1.481 57.766 56.287 -0.003 0.000 0.930 109 K CB -0.327 32.179 32.500 0.010 0.000 0.716 109 K HN 0.252 nan 8.250 nan 0.000 0.444 110 L N 0.193 121.412 121.223 -0.007 0.000 2.109 110 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 110 L C 1.930 178.794 176.870 -0.010 0.000 1.086 110 L CA 1.112 55.949 54.840 -0.004 0.000 0.760 110 L CB -0.014 42.047 42.059 0.002 0.000 0.910 110 L HN -0.004 nan 8.230 nan 0.000 0.437 111 V N -0.988 118.913 119.914 -0.022 0.000 2.426 111 V HA -0.117 4.003 4.120 -0.000 0.000 0.242 111 V C 2.630 178.713 176.094 -0.018 0.000 1.036 111 V CA 1.361 63.648 62.300 -0.022 0.000 1.044 111 V CB -0.145 31.655 31.823 -0.037 0.000 0.688 111 V HN 0.440 nan 8.190 nan 0.000 0.462 112 R N 0.586 121.072 120.500 -0.022 0.000 2.126 112 R HA -0.241 4.099 4.340 -0.000 0.000 0.224 112 R C 2.348 178.645 176.300 -0.005 0.000 1.128 112 R CA 2.414 58.507 56.100 -0.012 0.000 0.895 112 R CB -0.922 29.372 30.300 -0.010 0.000 0.817 112 R HN 0.356 nan 8.270 nan 0.000 0.435 113 Q N 0.226 120.024 119.800 -0.003 0.000 2.217 113 Q HA -0.206 4.134 4.340 -0.000 0.000 0.209 113 Q C 2.020 178.019 176.000 -0.001 0.000 0.988 113 Q CA 2.097 57.900 55.803 0.000 0.000 0.878 113 Q CB -0.105 28.634 28.738 0.002 0.000 0.909 113 Q HN 0.565 nan 8.270 nan 0.000 0.424 114 Q N -0.964 118.835 119.800 -0.002 0.000 2.245 114 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 114 Q C 1.412 177.412 176.000 -0.001 0.000 0.955 114 Q CA 0.798 56.600 55.803 -0.002 0.000 0.870 114 Q CB 0.237 28.974 28.738 -0.002 0.000 0.945 114 Q HN 0.410 nan 8.270 nan 0.000 0.461 115 E N 0.169 120.368 120.200 -0.002 0.000 2.478 115 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 115 E C 1.600 178.200 176.600 0.001 0.000 1.045 115 E CA 0.047 56.447 56.400 -0.001 0.000 0.868 115 E CB 0.346 30.045 29.700 -0.002 0.000 0.885 115 E HN 0.388 nan 8.360 nan 0.000 0.505 116 I N 0.737 121.307 120.570 0.001 0.000 2.546 116 I HA -0.172 3.998 4.170 -0.000 0.000 0.255 116 I C 2.229 178.347 176.117 0.002 0.000 1.163 116 I CA 0.435 61.737 61.300 0.002 0.000 1.457 116 I CB -0.017 37.985 38.000 0.003 0.000 1.092 116 I HN -0.003 nan 8.210 nan 0.000 0.434 117 A N 0.285 123.106 122.820 0.002 0.000 2.066 117 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 117 A C 2.268 179.854 177.584 0.002 0.000 1.157 117 A CA 1.172 53.210 52.037 0.002 0.000 0.670 117 A CB -0.282 18.719 19.000 0.002 0.000 0.804 117 A HN 0.287 nan 8.150 nan 0.000 0.453 118 K N -0.624 119.778 120.400 0.002 0.000 1.984 118 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 118 K C 0.300 176.902 176.600 0.003 0.000 1.046 118 K CA 1.452 57.740 56.287 0.003 0.000 0.934 118 K CB -0.084 32.418 32.500 0.003 0.000 0.717 118 K HN 0.561 nan 8.250 nan 0.000 0.438 232 A N -0.068 122.754 122.820 0.005 0.000 2.260 232 A HA 0.771 5.091 4.320 -0.000 0.000 0.278 232 A C 0.204 177.792 177.584 0.005 0.000 1.269 232 A CA 0.592 52.632 52.037 0.005 0.000 0.824 232 A CB 0.340 19.342 19.000 0.005 0.000 1.238 232 A HN 0.934 nan 8.150 nan 0.000 0.507 233 K N -2.523 117.880 120.400 0.005 0.000 2.939 233 K HA 0.216 4.536 4.320 -0.000 0.000 0.388 233 K C -1.362 175.241 176.600 0.005 0.000 1.348 233 K CA 0.092 56.383 56.287 0.005 0.000 1.088 233 K CB -0.866 31.637 32.500 0.006 0.000 1.345 233 K HN 0.457 nan 8.250 nan 0.000 0.442 234 L N 3.884 125.110 121.223 0.005 0.000 2.567 234 L HA 0.448 4.788 4.340 -0.000 0.000 0.228 234 L C 1.702 178.576 176.870 0.006 0.000 1.046 234 L CA 0.249 55.092 54.840 0.005 0.000 1.013 234 L CB -0.583 41.478 42.059 0.005 0.000 1.944 234 L HN 0.731 nan 8.230 nan 0.000 0.510 235 I N 0.315 120.888 120.570 0.006 0.000 4.890 235 I HA -0.552 3.618 4.170 -0.000 0.000 0.039 235 I C 0.842 176.964 176.117 0.008 0.000 0.635 235 I CA 2.145 63.449 61.300 0.008 0.000 0.282 235 I CB -0.741 37.265 38.000 0.010 0.000 0.359 235 I HN 0.763 nan 8.210 nan 0.000 0.151 236 N N 0.459 119.165 118.700 0.010 0.000 2.765 236 N HA -0.099 4.641 4.740 -0.000 0.000 0.254 236 N C -1.659 173.859 175.510 0.013 0.000 1.094 236 N CA 0.786 53.842 53.050 0.011 0.000 0.680 236 N CB -0.664 37.828 38.487 0.008 0.000 0.902 236 N HN 0.173 nan 8.380 nan 0.000 0.557 237 P HA -0.187 nan 4.420 nan 0.000 0.217 237 P C 1.048 178.365 177.300 0.029 0.000 1.151 237 P CA 1.465 64.580 63.100 0.026 0.000 0.849 237 P CB 0.086 31.806 31.700 0.033 0.000 0.787 238 E N -0.752 119.463 120.200 0.025 0.000 2.463 238 E HA -0.207 4.143 4.350 -0.000 0.000 0.201 238 E C 1.764 178.377 176.600 0.021 0.000 1.045 238 E CA 0.642 57.058 56.400 0.026 0.000 0.872 238 E CB -0.049 29.664 29.700 0.021 0.000 0.797 238 E HN 0.310 nan 8.360 nan 0.000 0.538 239 E N -0.750 119.459 120.200 0.015 0.000 2.372 239 E HA -0.040 4.310 4.350 -0.000 0.000 0.201 239 E C 1.818 178.420 176.600 0.004 0.000 0.938 239 E CA -0.080 56.325 56.400 0.010 0.000 0.944 239 E CB 0.162 29.866 29.700 0.007 0.000 0.937 239 E HN 0.189 nan 8.360 nan 0.000 0.495 240 L N 1.758 122.984 121.223 0.005 0.000 1.994 240 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 240 L C 1.871 178.728 176.870 -0.022 0.000 1.071 240 L CA 1.923 56.759 54.840 -0.007 0.000 0.745 240 L CB -0.267 41.792 42.059 -0.001 0.000 0.892 240 L HN -0.056 nan 8.230 nan 0.000 0.431 241 K N -0.844 119.554 120.400 -0.004 0.000 1.978 241 K HA -0.275 4.045 4.320 -0.000 0.000 0.214 241 K C 2.140 178.736 176.600 -0.008 0.000 1.049 241 K CA 1.772 58.053 56.287 -0.009 0.000 0.939 241 K CB -0.470 32.077 32.500 0.077 0.000 0.721 241 K HN 0.274 nan 8.250 nan 0.000 0.441 242 Q N 1.648 121.456 119.800 0.012 0.000 2.268 242 Q HA -0.212 4.128 4.340 -0.000 0.000 0.210 242 Q C 1.753 177.753 176.000 0.000 0.000 0.988 242 Q CA 1.797 57.607 55.803 0.011 0.000 0.883 242 Q CB -0.034 28.712 28.738 0.013 0.000 0.911 242 Q HN 0.208 nan 8.270 nan 0.000 0.430 243 K N -1.472 118.923 120.400 -0.009 0.000 2.137 243 K HA 0.054 4.374 4.320 -0.000 0.000 0.202 243 K C 1.849 178.435 176.600 -0.023 0.000 1.052 243 K CA 0.797 57.076 56.287 -0.012 0.000 0.961 243 K CB -0.170 32.323 32.500 -0.012 0.000 0.741 243 K HN 0.256 nan 8.250 nan 0.000 0.452 244 A N 1.510 124.301 122.820 -0.047 0.000 1.855 244 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 244 A C 2.009 179.567 177.584 -0.043 0.000 1.191 244 A CA 1.215 53.211 52.037 -0.068 0.000 0.613 244 A CB -0.643 18.267 19.000 -0.149 0.000 0.829 244 A HN 0.299 nan 8.150 nan 0.000 0.442 245 I N 0.065 120.615 120.570 -0.032 0.000 2.381 245 I HA -0.298 3.872 4.170 -0.000 0.000 0.255 245 I C 1.771 177.895 176.117 0.012 0.000 1.140 245 I CA 1.510 62.811 61.300 0.002 0.000 1.404 245 I CB -0.405 37.609 38.000 0.023 0.000 1.075 245 I HN 0.373 nan 8.210 nan 0.000 0.433 246 D N 0.862 121.266 120.400 0.006 0.000 2.085 246 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 246 D C 2.289 178.596 176.300 0.012 0.000 0.981 246 D CA 1.475 55.482 54.000 0.012 0.000 0.834 246 D CB -0.179 40.625 40.800 0.007 0.000 0.992 246 D HN 0.291 nan 8.370 nan 0.000 0.457 247 A N 1.039 123.862 122.820 0.004 0.000 1.971 247 A HA -0.218 4.102 4.320 -0.000 0.000 0.222 247 A C 2.533 180.123 177.584 0.010 0.000 1.182 247 A CA 1.785 53.826 52.037 0.006 0.000 0.649 247 A CB -0.850 18.149 19.000 -0.001 0.000 0.818 247 A HN 0.169 nan 8.150 nan 0.000 0.458 248 V N -0.498 119.420 119.914 0.006 0.000 2.239 248 V HA -0.238 3.881 4.120 -0.000 0.000 0.242 248 V C 2.346 178.451 176.094 0.019 0.000 1.038 248 V CA 2.136 64.440 62.300 0.006 0.000 1.002 248 V CB -0.974 30.853 31.823 0.006 0.000 0.641 248 V HN 0.637 nan 8.190 nan 0.000 0.449 249 E N -0.329 119.893 120.200 0.037 0.000 2.160 249 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 249 E C 2.363 179.012 176.600 0.083 0.000 0.991 249 E CA 1.220 57.662 56.400 0.070 0.000 0.810 249 E CB -0.046 29.702 29.700 0.081 0.000 0.742 249 E HN 0.578 nan 8.360 nan 0.000 0.466 250 Q N -0.017 119.810 119.800 0.046 0.000 2.084 250 Q HA 0.027 4.367 4.340 -0.000 0.000 0.194 250 Q C 0.997 177.018 176.000 0.036 0.000 0.969 250 Q CA 0.916 56.736 55.803 0.028 0.000 0.829 250 Q CB 0.088 28.833 28.738 0.010 0.000 0.904 250 Q HN 0.351 nan 8.270 nan 0.000 0.464 251 N N 0.462 119.180 118.700 0.031 0.000 2.433 251 N HA 0.218 4.958 4.740 -0.000 0.000 0.270 251 N C 0.137 175.662 175.510 0.026 0.000 1.354 251 N CA 0.042 53.113 53.050 0.035 0.000 0.889 251 N CB 1.202 39.712 38.487 0.039 0.000 1.285 251 N HN -0.009 nan 8.380 nan 0.000 0.503 252 G N 0.802 109.605 108.800 0.004 0.000 2.527 252 G HA2 0.530 4.490 3.960 -0.000 0.000 0.248 252 G HA3 0.530 4.490 3.960 -0.000 0.000 0.248 252 G C -0.279 174.587 174.900 -0.056 0.000 1.231 252 G CA -0.228 44.858 45.100 -0.024 0.000 0.838 252 G HN 0.240 nan 8.290 nan 0.000 0.570 253 I N 1.057 121.602 120.570 -0.042 0.000 2.500 253 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 253 I C -0.649 175.365 176.117 -0.171 0.000 1.063 253 I CA -0.745 60.533 61.300 -0.036 0.000 1.062 253 I CB 2.352 40.469 38.000 0.196 0.000 1.223 253 I HN 0.093 nan 8.210 nan 0.000 0.435 254 V N 6.344 126.077 119.914 -0.301 0.000 2.435 254 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 254 V C -0.823 175.253 176.094 -0.029 0.000 1.030 254 V CA -0.575 61.559 62.300 -0.277 0.000 0.881 254 V CB 1.977 33.584 31.823 -0.359 0.000 0.983 254 V HN 0.462 nan 8.190 nan 0.000 0.445 255 F N 6.108 125.928 119.950 -0.217 0.000 2.382 255 F HA 0.601 5.128 4.527 -0.000 0.000 0.361 255 F C -0.201 175.612 175.800 0.022 0.000 1.109 255 F CA -0.686 57.299 58.000 -0.026 0.000 1.031 255 F CB 0.887 39.910 39.000 0.038 0.000 1.234 255 F HN 0.340 nan 8.300 nan 0.000 0.445 256 I N 5.567 125.937 120.570 -0.334 0.000 2.301 256 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 256 I C -0.234 175.622 176.117 -0.434 0.000 1.046 256 I CA -0.264 60.899 61.300 -0.229 0.000 1.282 256 I CB 0.517 38.466 38.000 -0.085 0.000 1.409 256 I HN 0.506 nan 8.210 nan 0.000 0.484 257 D N 5.341 125.587 120.400 -0.257 0.000 2.283 257 D HA 0.107 4.747 4.640 -0.000 0.000 0.248 257 D C 0.119 176.360 176.300 -0.098 0.000 1.072 257 D CA 0.026 53.919 54.000 -0.178 0.000 0.929 257 D CB 0.791 41.638 40.800 0.077 0.000 1.182 257 D HN 0.453 nan 8.370 nan 0.000 0.433 258 E N 1.153 121.300 120.200 -0.088 0.000 2.149 258 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 258 E C 0.840 177.356 176.600 -0.140 0.000 1.384 258 E CA -0.068 56.266 56.400 -0.110 0.000 0.698 258 E CB -0.769 28.889 29.700 -0.070 0.000 1.086 258 E HN 0.505 nan 8.360 nan 0.000 0.338 259 I N 0.795 121.269 120.570 -0.160 0.000 2.676 259 I HA -0.193 3.977 4.170 -0.000 0.000 0.259 259 I C 1.988 177.975 176.117 -0.217 0.000 1.194 259 I CA 1.289 62.512 61.300 -0.128 0.000 1.473 259 I CB 0.015 37.981 38.000 -0.058 0.000 1.096 259 I HN 0.319 nan 8.210 nan 0.000 0.443 260 D N 0.499 120.608 120.400 -0.486 0.000 2.310 260 D HA -0.208 4.432 4.640 -0.000 0.000 0.212 260 D C 1.530 177.628 176.300 -0.336 0.000 0.965 260 D CA 0.697 54.250 54.000 -0.745 0.000 0.879 260 D CB -0.321 39.588 40.800 -1.485 0.000 0.921 260 D HN 0.220 nan 8.370 nan 0.000 0.510 261 K N 0.734 121.001 120.400 -0.223 0.000 2.432 261 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 261 K C 1.731 178.283 176.600 -0.080 0.000 1.038 261 K CA 0.207 56.417 56.287 -0.129 0.000 0.986 261 K CB 0.119 32.562 32.500 -0.095 0.000 0.782 261 K HN 0.540 nan 8.250 nan 0.000 0.485 262 I N -2.541 117.986 120.570 -0.072 0.000 3.736 262 I HA 0.230 4.400 4.170 -0.000 0.000 0.338 262 I C -0.182 175.921 176.117 -0.022 0.000 1.558 262 I CA -0.650 60.631 61.300 -0.032 0.000 1.147 262 I CB -0.130 37.864 38.000 -0.010 0.000 1.275 262 I HN -0.262 nan 8.210 nan 0.000 0.454 263 C N 2.312 121.595 119.300 -0.028 0.000 2.398 263 C HA 0.639 5.099 4.460 -0.000 0.000 0.364 263 C C 1.185 176.177 174.990 0.004 0.000 1.219 263 C CA -0.212 58.810 59.018 0.006 0.000 2.312 263 C CB 1.264 29.024 27.740 0.034 0.000 2.428 263 C HN 0.661 nan 8.230 nan 0.000 0.564 264 K N 1.498 121.905 120.400 0.013 0.000 2.451 264 K HA 0.558 4.878 4.320 -0.000 0.000 0.280 264 K C -0.046 176.559 176.600 0.010 0.000 1.020 264 K CA 0.627 56.919 56.287 0.008 0.000 1.008 264 K CB -0.390 32.115 32.500 0.009 0.000 0.917 264 K HN 1.211 nan 8.250 nan 0.000 0.478 271 A N -0.445 122.372 122.820 -0.005 0.000 2.250 271 A HA 0.234 4.554 4.320 -0.000 0.000 0.208 271 A C 1.551 179.132 177.584 -0.003 0.000 1.254 271 A CA 1.518 53.553 52.037 -0.004 0.000 0.858 271 A CB -0.529 18.469 19.000 -0.004 0.000 0.820 271 A HN 0.748 nan 8.150 nan 0.000 0.484 272 D N -0.096 120.302 120.400 -0.004 0.000 2.315 272 D HA -0.164 4.476 4.640 -0.000 0.000 0.211 272 D C 1.690 177.989 176.300 -0.003 0.000 0.977 272 D CA 1.791 55.788 54.000 -0.004 0.000 0.894 272 D CB -0.034 40.764 40.800 -0.004 0.000 0.910 272 D HN 0.420 nan 8.370 nan 0.000 0.490 273 V N -3.372 116.541 119.914 -0.003 0.000 2.878 273 V HA 0.028 4.148 4.120 -0.000 0.000 0.250 273 V C 2.198 178.291 176.094 -0.001 0.000 1.075 273 V CA 1.082 63.380 62.300 -0.003 0.000 1.096 273 V CB -0.310 31.511 31.823 -0.004 0.000 0.724 273 V HN 0.016 nan 8.190 nan 0.000 0.467 274 S N 1.874 117.574 115.700 0.001 0.000 2.382 274 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 274 S C 2.057 176.664 174.600 0.010 0.000 1.027 274 S CA 2.203 60.407 58.200 0.006 0.000 0.991 274 S CB -0.345 62.858 63.200 0.006 0.000 0.823 274 S HN 0.885 nan 8.310 nan 0.000 0.469 275 R N 1.654 122.157 120.500 0.006 0.000 2.066 275 R HA 0.153 4.493 4.340 -0.000 0.000 0.224 275 R C 2.091 178.392 176.300 0.001 0.000 1.122 275 R CA 1.299 57.403 56.100 0.007 0.000 0.974 275 R CB -0.622 29.677 30.300 -0.001 0.000 0.871 275 R HN 0.355 nan 8.270 nan 0.000 0.435 276 E N 1.340 121.538 120.200 -0.003 0.000 2.273 276 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 276 E C 1.879 178.471 176.600 -0.013 0.000 1.002 276 E CA 1.653 58.048 56.400 -0.008 0.000 0.828 276 E CB -0.337 29.359 29.700 -0.007 0.000 0.747 276 E HN 0.539 nan 8.360 nan 0.000 0.491 277 G N -0.042 108.752 108.800 -0.009 0.000 2.394 277 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 277 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 277 G C 1.637 176.523 174.900 -0.024 0.000 1.165 277 G CA 0.758 45.850 45.100 -0.014 0.000 0.784 277 G HN 0.245 nan 8.290 nan 0.000 0.535 278 V N 0.839 120.747 119.914 -0.010 0.000 2.380 278 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 278 V C 2.873 178.929 176.094 -0.063 0.000 1.063 278 V CA 2.268 64.555 62.300 -0.020 0.000 1.055 278 V CB -0.706 31.140 31.823 0.038 0.000 0.657 278 V HN 0.452 nan 8.190 nan 0.000 0.455 279 Q N -0.475 119.296 119.800 -0.048 0.000 2.050 279 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 279 Q C 2.570 178.520 176.000 -0.083 0.000 0.980 279 Q CA 1.275 57.040 55.803 -0.064 0.000 0.840 279 Q CB -0.281 28.431 28.738 -0.042 0.000 0.898 279 Q HN 0.514 nan 8.270 nan 0.000 0.424 280 R N 0.893 121.353 120.500 -0.066 0.000 2.127 280 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 280 R C 1.418 177.666 176.300 -0.088 0.000 1.134 280 R CA 1.115 57.174 56.100 -0.068 0.000 0.975 280 R CB -0.285 29.986 30.300 -0.049 0.000 0.865 280 R HN 0.415 nan 8.270 nan 0.000 0.447 281 D N 0.392 120.731 120.400 -0.101 0.000 2.277 281 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 281 D C 1.891 178.084 176.300 -0.179 0.000 0.962 281 D CA 0.632 54.553 54.000 -0.131 0.000 0.865 281 D CB 0.173 40.888 40.800 -0.141 0.000 0.939 281 D HN 0.208 nan 8.370 nan 0.000 0.510 282 L N 0.350 121.458 121.223 -0.192 0.000 2.341 282 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 282 L C 2.423 179.155 176.870 -0.229 0.000 1.115 282 L CA 0.029 54.731 54.840 -0.230 0.000 0.820 282 L CB -0.023 41.900 42.059 -0.228 0.000 0.944 282 L HN -0.013 nan 8.230 nan 0.000 0.452 283 L N 0.326 121.441 121.223 -0.180 0.000 1.976 283 L HA -0.258 4.082 4.340 -0.000 0.000 0.223 283 L C -0.106 176.664 176.870 -0.168 0.000 1.081 283 L CA 2.124 56.863 54.840 -0.169 0.000 0.784 283 L CB -1.826 40.163 42.059 -0.118 0.000 0.896 283 L HN 0.197 nan 8.230 nan 0.000 0.438 284 P HA -0.247 nan 4.420 nan 0.000 0.218 284 P C 1.680 178.925 177.300 -0.092 0.000 1.165 284 P CA 1.625 64.670 63.100 -0.092 0.000 0.922 284 P CB -0.018 31.639 31.700 -0.072 0.000 0.794 285 L N -1.392 119.767 121.223 -0.107 0.000 1.989 285 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 285 L C 2.568 179.339 176.870 -0.166 0.000 1.071 285 L CA 1.823 56.643 54.840 -0.034 0.000 0.749 285 L CB -1.664 40.410 42.059 0.026 0.000 0.890 285 L HN -0.140 nan 8.230 nan 0.000 0.431 286 V N -0.751 118.841 119.914 -0.537 0.000 2.343 286 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 286 V C 2.386 178.318 176.094 -0.271 0.000 1.051 286 V CA 1.781 63.650 62.300 -0.719 0.000 1.036 286 V CB -0.461 30.945 31.823 -0.695 0.000 0.654 286 V HN 0.495 nan 8.190 nan 0.000 0.451 287 E N -0.255 119.830 120.200 -0.191 0.000 2.511 287 E HA 0.198 4.548 4.350 -0.000 0.000 0.196 287 E C 0.829 177.380 176.600 -0.082 0.000 1.066 287 E CA 0.463 56.793 56.400 -0.117 0.000 0.871 287 E CB -0.007 29.633 29.700 -0.100 0.000 0.863 287 E HN 0.637 nan 8.360 nan 0.000 0.520 288 G N 0.760 109.523 108.800 -0.062 0.000 3.405 288 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.676 288 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.676 288 G C -0.221 174.667 174.900 -0.020 0.000 1.039 288 G CA 0.094 45.173 45.100 -0.034 0.000 0.855 288 G HN 0.391 nan 8.290 nan 0.000 0.443 289 S N 0.295 115.998 115.700 0.004 0.000 2.843 289 S HA 0.914 5.384 4.470 -0.000 0.000 0.301 289 S C -0.294 174.321 174.600 0.024 0.000 1.206 289 S CA 0.045 58.249 58.200 0.007 0.000 0.875 289 S CB 2.119 65.314 63.200 -0.008 0.000 1.248 289 S HN 1.320 nan 8.310 nan 0.000 0.555 290 T N 1.068 115.635 114.554 0.021 0.000 2.887 290 T HA 0.794 5.144 4.350 -0.000 0.000 0.288 290 T C -0.735 173.978 174.700 0.022 0.000 1.021 290 T CA -0.371 61.745 62.100 0.028 0.000 1.000 290 T CB 1.325 70.209 68.868 0.028 0.000 1.034 290 T HN 1.586 nan 8.240 nan 0.000 0.467 291 V N -0.377 119.554 119.914 0.027 0.000 2.971 291 V HA 0.870 4.990 4.120 -0.000 0.000 0.309 291 V C -0.347 175.763 176.094 0.028 0.000 1.130 291 V CA -0.873 61.441 62.300 0.023 0.000 0.964 291 V CB 2.001 33.838 31.823 0.024 0.000 1.029 291 V HN 0.806 nan 8.190 nan 0.000 0.427 292 S N 2.746 118.459 115.700 0.022 0.000 2.499 292 S HA 0.771 5.241 4.470 -0.000 0.000 0.279 292 S C 0.153 174.767 174.600 0.024 0.000 1.219 292 S CA 0.359 58.573 58.200 0.023 0.000 1.062 292 S CB 0.595 63.804 63.200 0.014 0.000 0.978 292 S HN 1.664 nan 8.310 nan 0.000 0.489 293 T N 1.078 115.652 114.554 0.033 0.000 2.942 293 T HA 0.447 4.797 4.350 -0.000 0.000 0.289 293 T C 0.730 175.420 174.700 -0.017 0.000 1.044 293 T CA -1.004 61.116 62.100 0.033 0.000 1.023 293 T CB 1.178 70.105 68.868 0.097 0.000 1.123 293 T HN 0.687 nan 8.240 nan 0.000 0.512 294 K N -0.218 120.116 120.400 -0.111 0.000 2.616 294 K HA -0.036 4.284 4.320 -0.000 0.000 0.192 294 K C 0.437 176.817 176.600 -0.366 0.000 1.031 294 K CA 0.732 56.875 56.287 -0.239 0.000 1.004 294 K CB -0.344 31.970 32.500 -0.311 0.000 0.810 294 K HN 0.651 nan 8.250 nan 0.000 0.497 295 H N -0.365 118.712 119.070 0.012 0.000 3.058 295 H HA 0.260 4.816 4.556 -0.000 0.000 0.266 295 H C 0.843 176.178 175.328 0.012 0.000 1.135 295 H CA 0.538 56.593 56.048 0.012 0.000 1.174 295 H CB 1.535 31.305 29.762 0.013 0.000 1.581 295 H HN 0.469 nan 8.280 nan 0.000 0.553 296 G N 0.783 109.643 108.800 0.099 0.000 2.315 296 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.296 296 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.296 296 G C -1.149 173.785 174.900 0.056 0.000 1.289 296 G CA -0.892 44.247 45.100 0.066 0.000 0.996 296 G HN -0.060 nan 8.290 nan 0.000 0.487 297 M N 1.064 120.691 119.600 0.045 0.000 2.233 297 M HA 0.599 5.079 4.480 -0.000 0.000 0.355 297 M C 0.511 176.839 176.300 0.047 0.000 1.191 297 M CA -0.787 54.538 55.300 0.041 0.000 1.101 297 M CB 0.611 33.230 32.600 0.032 0.000 1.592 297 M HN 1.357 nan 8.290 nan 0.000 0.461 298 V N 1.267 121.210 119.914 0.048 0.000 2.823 298 V HA 0.688 4.808 4.120 -0.000 0.000 0.312 298 V C -0.676 175.451 176.094 0.055 0.000 1.072 298 V CA -1.008 61.323 62.300 0.052 0.000 0.937 298 V CB 2.405 34.258 31.823 0.051 0.000 1.013 298 V HN 0.817 nan 8.190 nan 0.000 0.430 299 K N 2.013 122.453 120.400 0.067 0.000 2.244 299 K HA 0.458 4.778 4.320 -0.000 0.000 0.260 299 K C 0.567 177.211 176.600 0.073 0.000 0.951 299 K CA 0.038 56.369 56.287 0.073 0.000 0.826 299 K CB 1.909 34.469 32.500 0.100 0.000 1.108 299 K HN 0.937 nan 8.250 nan 0.000 0.433 300 T N -1.980 112.615 114.554 0.069 0.000 3.169 300 T HA 0.012 4.362 4.350 -0.000 0.000 0.250 300 T C 0.576 175.319 174.700 0.072 0.000 1.111 300 T CA 0.267 62.426 62.100 0.098 0.000 1.010 300 T CB -0.187 68.778 68.868 0.161 0.000 0.984 300 T HN 0.385 nan 8.240 nan 0.000 0.537 301 D N 1.681 122.071 120.400 -0.017 0.000 2.182 301 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 301 D C 1.090 177.114 176.300 -0.461 0.000 0.986 301 D CA 1.218 55.083 54.000 -0.224 0.000 0.847 301 D CB -0.131 40.496 40.800 -0.287 0.000 0.942 301 D HN 0.675 nan 8.370 nan 0.000 0.467 302 H N -1.254 117.837 119.070 0.035 0.000 2.785 302 H HA 0.243 4.799 4.556 -0.000 0.000 0.268 302 H C -0.111 175.222 175.328 0.008 0.000 1.153 302 H CA -0.555 55.504 56.048 0.019 0.000 1.111 302 H CB 0.666 30.430 29.762 0.004 0.000 1.633 302 H HN -0.025 nan 8.280 nan 0.000 0.576 303 I N 1.988 122.582 120.570 0.041 0.000 2.588 303 I HA -0.038 4.132 4.170 -0.000 0.000 0.283 303 I C 0.283 176.307 176.117 -0.154 0.000 1.119 303 I CA -0.457 60.766 61.300 -0.128 0.000 1.419 303 I CB 0.483 38.282 38.000 -0.336 0.000 1.394 303 I HN 0.159 nan 8.210 nan 0.000 0.562 304 L N 7.910 129.038 121.223 -0.159 0.000 2.265 304 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 304 L C -0.972 175.798 176.870 -0.166 0.000 1.058 304 L CA 0.278 55.092 54.840 -0.044 0.000 0.809 304 L CB 0.294 42.370 42.059 0.028 0.000 1.179 304 L HN 0.193 nan 8.230 nan 0.000 0.429 305 F N 5.761 125.740 119.950 0.048 0.000 2.422 305 F HA 0.587 5.114 4.527 -0.000 0.000 0.333 305 F C 0.154 175.991 175.800 0.062 0.000 1.095 305 F CA -0.360 57.663 58.000 0.038 0.000 1.038 305 F CB 1.323 40.322 39.000 -0.002 0.000 1.156 305 F HN 0.273 nan 8.300 nan 0.000 0.483 306 I N 2.935 123.652 120.570 0.244 0.000 2.468 306 I HA 0.512 4.682 4.170 -0.000 0.000 0.284 306 I C -0.730 175.379 176.117 -0.014 0.000 1.038 306 I CA -0.699 60.719 61.300 0.198 0.000 1.083 306 I CB 1.578 39.806 38.000 0.379 0.000 1.223 306 I HN 0.652 nan 8.210 nan 0.000 0.443 307 A N 4.694 127.494 122.820 -0.034 0.000 2.324 307 A HA 0.870 5.190 4.320 -0.000 0.000 0.330 307 A C -0.132 177.382 177.584 -0.118 0.000 1.165 307 A CA -0.431 51.512 52.037 -0.155 0.000 0.813 307 A CB 1.287 20.265 19.000 -0.037 0.000 1.197 307 A HN 0.705 nan 8.150 nan 0.000 0.484 308 S N 0.579 116.150 115.700 -0.216 0.000 2.600 308 S HA 0.958 5.428 4.470 -0.000 0.000 0.300 308 S C -0.151 174.458 174.600 0.014 0.000 1.087 308 S CA -0.193 57.998 58.200 -0.016 0.000 0.965 308 S CB 1.891 65.117 63.200 0.044 0.000 1.089 308 S HN 2.104 nan 8.310 nan 0.000 0.496 309 G N -0.943 107.922 108.800 0.108 0.000 2.632 309 G HA2 0.646 4.606 3.960 -0.000 0.000 0.292 309 G HA3 0.646 4.606 3.960 -0.000 0.000 0.292 309 G C 0.060 175.007 174.900 0.078 0.000 1.465 309 G CA -0.226 44.821 45.100 -0.089 0.000 0.824 309 G HN 1.090 nan 8.290 nan 0.000 0.509 310 A N 0.084 122.860 122.820 -0.074 0.000 1.924 310 A HA 0.571 4.891 4.320 -0.000 0.000 0.211 310 A C 0.939 178.633 177.584 0.184 0.000 1.198 310 A CA 0.796 52.870 52.037 0.062 0.000 0.657 310 A CB -0.515 18.486 19.000 0.001 0.000 0.852 310 A HN 1.503 nan 8.150 nan 0.000 0.454 311 F N -0.261 119.693 119.950 0.008 0.000 2.905 311 F HA -0.271 4.256 4.527 -0.000 0.000 0.291 311 F C 1.276 177.079 175.800 0.004 0.000 1.002 311 F CA 0.963 58.965 58.000 0.004 0.000 0.978 311 F CB -2.166 36.836 39.000 0.003 0.000 1.036 311 F HN 0.439 nan 8.300 nan 0.000 0.820 312 Q N -0.176 119.678 119.800 0.090 0.000 2.062 312 Q HA -0.066 4.274 4.340 -0.000 0.000 0.196 312 Q C 2.162 178.201 176.000 0.064 0.000 0.967 312 Q CA 1.851 57.694 55.803 0.067 0.000 0.832 312 Q CB -0.050 28.704 28.738 0.026 0.000 0.899 312 Q HN 0.639 nan 8.270 nan 0.000 0.442 313 V N -1.993 117.950 119.914 0.048 0.000 2.672 313 V HA 0.322 4.442 4.120 -0.000 0.000 0.242 313 V C 1.002 177.140 176.094 0.074 0.000 1.059 313 V CA 0.279 62.605 62.300 0.044 0.000 1.081 313 V CB -0.600 31.232 31.823 0.016 0.000 0.752 313 V HN 0.151 nan 8.190 nan 0.000 0.472 314 A N 0.949 123.831 122.820 0.103 0.000 2.302 314 A HA 0.728 5.048 4.320 -0.000 0.000 0.285 314 A C 0.235 178.016 177.584 0.327 0.000 1.105 314 A CA -0.558 51.581 52.037 0.170 0.000 0.816 314 A CB 0.463 19.549 19.000 0.143 0.000 1.067 314 A HN 0.582 nan 8.150 nan 0.000 0.489 315 R N 1.152 121.785 120.500 0.222 0.000 2.758 315 R HA 0.404 4.744 4.340 -0.000 0.000 0.265 315 R C -2.046 174.252 176.300 -0.005 0.000 1.016 315 R CA -1.707 54.442 56.100 0.083 0.000 1.040 315 R CB 0.733 31.036 30.300 0.005 0.000 1.152 315 R HN 0.389 nan 8.270 nan 0.000 0.503 316 P HA -0.122 nan 4.420 nan 0.000 0.221 316 P C 0.544 177.772 177.300 -0.119 0.000 1.150 316 P CA 1.108 63.938 63.100 -0.449 0.000 0.800 316 P CB 0.259 31.578 31.700 -0.635 0.000 0.787 317 S N -1.768 113.876 115.700 -0.094 0.000 2.653 317 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 317 S C 0.961 175.559 174.600 -0.004 0.000 0.970 317 S CA 0.738 58.912 58.200 -0.044 0.000 0.947 317 S CB -0.908 62.266 63.200 -0.043 0.000 0.771 317 S HN 0.059 nan 8.310 nan 0.000 0.538 318 D N 0.796 121.216 120.400 0.033 0.000 2.349 318 D HA 0.352 4.992 4.640 -0.000 0.000 0.214 318 D C 0.189 176.522 176.300 0.055 0.000 1.063 318 D CA -0.028 54.003 54.000 0.052 0.000 0.847 318 D CB 0.120 40.971 40.800 0.085 0.000 0.933 318 D HN 0.402 nan 8.370 nan 0.000 0.513 319 L N 1.004 122.259 121.223 0.054 0.000 2.456 319 L HA 0.341 4.681 4.340 -0.000 0.000 0.257 319 L C 0.831 177.706 176.870 0.009 0.000 1.162 319 L CA -1.029 53.836 54.840 0.042 0.000 0.808 319 L CB 0.842 42.930 42.059 0.049 0.000 1.136 319 L HN -0.003 nan 8.230 nan 0.000 0.466 320 I N -1.432 119.135 120.570 -0.004 0.000 2.692 320 I HA 0.111 4.281 4.170 -0.000 0.000 0.284 320 I C -1.871 174.233 176.117 -0.022 0.000 1.159 320 I CA -1.450 59.841 61.300 -0.015 0.000 1.423 320 I CB 0.149 38.135 38.000 -0.024 0.000 1.380 320 I HN 0.413 nan 8.210 nan 0.000 0.580 321 P HA -0.186 nan 4.420 nan 0.000 0.215 321 P C 1.144 178.424 177.300 -0.034 0.000 1.157 321 P CA 1.597 64.681 63.100 -0.026 0.000 0.874 321 P CB 0.112 31.799 31.700 -0.023 0.000 0.790 322 E N -1.108 119.070 120.200 -0.037 0.000 2.169 322 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 322 E C 1.789 178.353 176.600 -0.060 0.000 1.016 322 E CA 1.074 57.446 56.400 -0.047 0.000 0.817 322 E CB -1.010 28.660 29.700 -0.051 0.000 0.736 322 E HN 0.176 nan 8.360 nan 0.000 0.462 323 L N 0.027 121.215 121.223 -0.059 0.000 2.253 323 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 323 L C 2.169 179.007 176.870 -0.054 0.000 1.078 323 L CA 1.329 56.126 54.840 -0.071 0.000 0.805 323 L CB -0.340 41.677 42.059 -0.069 0.000 0.963 323 L HN 0.094 nan 8.230 nan 0.000 0.459 324 Q N -0.816 118.961 119.800 -0.039 0.000 2.291 324 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 324 Q C 1.643 177.621 176.000 -0.036 0.000 0.976 324 Q CA 1.516 57.299 55.803 -0.034 0.000 0.875 324 Q CB -0.207 28.513 28.738 -0.030 0.000 0.927 324 Q HN 0.549 nan 8.270 nan 0.000 0.450 325 G N -0.217 108.560 108.800 -0.038 0.000 2.662 325 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.212 325 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.212 325 G C 1.290 176.169 174.900 -0.035 0.000 1.141 325 G CA -0.306 44.774 45.100 -0.034 0.000 0.797 325 G HN 0.087 nan 8.290 nan 0.000 0.531 326 R N 0.022 120.493 120.500 -0.048 0.000 2.310 326 R HA 0.258 4.598 4.340 -0.000 0.000 0.202 326 R C 0.211 176.489 176.300 -0.036 0.000 0.933 326 R CA 0.063 56.130 56.100 -0.054 0.000 1.054 326 R CB -0.074 30.168 30.300 -0.097 0.000 0.985 326 R HN 0.313 nan 8.270 nan 0.000 0.489 327 L N 1.471 122.678 121.223 -0.027 0.000 2.679 327 L HA 0.268 4.607 4.340 -0.000 0.000 0.238 327 L C -1.776 175.090 176.870 -0.007 0.000 1.330 327 L CA -1.507 53.328 54.840 -0.007 0.000 0.935 327 L CB 1.517 43.570 42.059 -0.010 0.000 1.243 327 L HN -0.185 nan 8.230 nan 0.000 0.484 328 P HA -0.126 nan 4.420 nan 0.000 0.214 328 P C 0.631 177.932 177.300 0.002 0.000 1.163 328 P CA 1.139 64.238 63.100 -0.001 0.000 0.883 328 P CB 0.345 32.049 31.700 0.007 0.000 0.788 329 I N 0.970 121.550 120.570 0.016 0.000 2.363 329 I HA 0.087 4.257 4.170 -0.000 0.000 0.292 329 I C 0.484 176.609 176.117 0.014 0.000 1.075 329 I CA -0.328 60.983 61.300 0.019 0.000 1.333 329 I CB 0.180 38.201 38.000 0.036 0.000 1.415 329 I HN -0.133 nan 8.210 nan 0.000 0.502 330 R N 6.121 126.620 120.500 -0.003 0.000 2.338 330 R HA 0.614 4.954 4.340 -0.000 0.000 0.317 330 R C -0.788 175.512 176.300 -0.000 0.000 0.968 330 R CA -0.773 55.318 56.100 -0.016 0.000 0.849 330 R CB 2.081 32.349 30.300 -0.053 0.000 1.128 330 R HN 0.421 nan 8.270 nan 0.000 0.448 331 V N 1.366 121.290 119.914 0.017 0.000 2.789 331 V HA 0.432 4.552 4.120 -0.000 0.000 0.311 331 V C -0.784 175.330 176.094 0.033 0.000 1.073 331 V CA -0.785 61.531 62.300 0.027 0.000 0.921 331 V CB 2.399 34.248 31.823 0.043 0.000 1.009 331 V HN 0.848 nan 8.190 nan 0.000 0.426 332 E N 4.063 124.280 120.200 0.028 0.000 2.179 332 E HA 0.629 4.979 4.350 -0.000 0.000 0.275 332 E C -1.654 174.972 176.600 0.045 0.000 0.945 332 E CA -0.684 55.737 56.400 0.035 0.000 0.792 332 E CB 1.739 31.451 29.700 0.019 0.000 1.125 332 E HN 0.672 nan 8.360 nan 0.000 0.397 333 L N 3.016 124.274 121.223 0.059 0.000 2.325 333 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 333 L C 0.259 177.158 176.870 0.048 0.000 1.023 333 L CA -0.455 54.419 54.840 0.057 0.000 0.811 333 L CB 1.852 43.955 42.059 0.074 0.000 1.249 333 L HN 0.645 nan 8.230 nan 0.000 0.431 334 T N -0.267 114.309 114.554 0.036 0.000 2.899 334 T HA 0.754 5.104 4.350 -0.000 0.000 0.284 334 T C 0.203 174.920 174.700 0.027 0.000 1.004 334 T CA -0.763 61.353 62.100 0.027 0.000 1.043 334 T CB 1.263 70.139 68.868 0.013 0.000 1.013 334 T HN 0.711 nan 8.240 nan 0.000 0.518 335 A N 2.159 124.993 122.820 0.023 0.000 2.407 335 A HA 0.546 4.866 4.320 -0.000 0.000 0.248 335 A C -0.038 177.539 177.584 -0.012 0.000 1.082 335 A CA -0.696 51.353 52.037 0.021 0.000 0.785 335 A CB -0.221 18.796 19.000 0.028 0.000 1.020 335 A HN 0.707 nan 8.150 nan 0.000 0.489 336 L N 2.033 123.228 121.223 -0.046 0.000 2.331 336 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 336 L C 1.081 177.783 176.870 -0.280 0.000 1.106 336 L CA 0.564 55.291 54.840 -0.189 0.000 0.824 336 L CB 0.953 42.872 42.059 -0.233 0.000 1.142 336 L HN 0.871 nan 8.230 nan 0.000 0.443 337 S N 2.049 117.565 115.700 -0.307 0.000 2.690 337 S HA 0.681 5.151 4.470 -0.000 0.000 0.291 337 S C 1.209 175.480 174.600 -0.548 0.000 1.138 337 S CA -0.154 57.864 58.200 -0.303 0.000 1.013 337 S CB 1.416 64.471 63.200 -0.242 0.000 1.053 337 S HN 0.715 nan 8.310 nan 0.000 0.539 338 A N 1.891 124.257 122.820 -0.756 0.000 1.884 338 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 338 A C 2.432 179.897 177.584 -0.198 0.000 1.197 338 A CA 2.579 54.352 52.037 -0.440 0.000 0.637 338 A CB -1.880 16.761 19.000 -0.599 0.000 0.827 338 A HN 1.585 nan 8.150 nan 0.000 0.450 339 A N -0.625 122.058 122.820 -0.229 0.000 1.978 339 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 339 A C 1.783 179.317 177.584 -0.083 0.000 1.170 339 A CA 1.932 53.895 52.037 -0.124 0.000 0.636 339 A CB -0.550 18.375 19.000 -0.125 0.000 0.810 339 A HN 0.574 nan 8.150 nan 0.000 0.448 340 D N -0.960 119.356 120.400 -0.140 0.000 2.123 340 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 340 D C 1.633 177.954 176.300 0.035 0.000 0.976 340 D CA 0.918 54.865 54.000 -0.090 0.000 0.831 340 D CB -0.361 40.343 40.800 -0.161 0.000 0.974 340 D HN 0.388 nan 8.370 nan 0.000 0.469 341 F N 2.020 121.973 119.950 0.006 0.000 2.095 341 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 341 F C 2.421 178.207 175.800 -0.023 0.000 1.104 341 F CA 0.683 58.688 58.000 0.007 0.000 1.232 341 F CB -1.026 37.994 39.000 0.032 0.000 0.987 341 F HN 0.001 nan 8.300 nan 0.000 0.475 342 E N -0.260 120.043 120.200 0.172 0.000 2.169 342 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 342 E C 2.260 178.881 176.600 0.035 0.000 1.016 342 E CA 1.713 58.153 56.400 0.066 0.000 0.817 342 E CB -0.183 29.533 29.700 0.026 0.000 0.736 342 E HN 0.455 nan 8.360 nan 0.000 0.462 343 R N -0.037 120.487 120.500 0.041 0.000 2.100 343 R HA 0.074 4.414 4.340 -0.000 0.000 0.220 343 R C 2.429 178.746 176.300 0.027 0.000 1.091 343 R CA 0.592 56.705 56.100 0.021 0.000 0.986 343 R CB -0.079 30.228 30.300 0.013 0.000 0.888 343 R HN 0.173 nan 8.270 nan 0.000 0.444 344 I N 0.938 121.548 120.570 0.065 0.000 2.361 344 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 344 I C 1.930 178.053 176.117 0.010 0.000 1.133 344 I CA 0.838 62.176 61.300 0.064 0.000 1.413 344 I CB -0.160 37.927 38.000 0.145 0.000 1.073 344 I HN 0.129 nan 8.210 nan 0.000 0.424 345 L N 0.591 121.809 121.223 -0.008 0.000 2.141 345 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 345 L C 2.442 179.247 176.870 -0.109 0.000 1.094 345 L CA 2.391 57.179 54.840 -0.088 0.000 0.763 345 L CB -0.853 41.145 42.059 -0.101 0.000 0.908 345 L HN 0.450 nan 8.230 nan 0.000 0.437 346 T N -6.977 107.540 114.554 -0.062 0.000 3.028 346 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 346 T C 1.507 176.196 174.700 -0.019 0.000 0.979 346 T CA -0.007 62.061 62.100 -0.053 0.000 1.004 346 T CB -0.055 68.786 68.868 -0.044 0.000 1.120 346 T HN 0.201 nan 8.240 nan 0.000 0.482 347 E N 2.119 122.314 120.200 -0.007 0.000 2.015 347 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 347 E C -1.493 175.115 176.600 0.013 0.000 0.991 347 E CA 0.444 56.846 56.400 0.003 0.000 0.802 347 E CB -1.515 28.183 29.700 -0.002 0.000 0.759 347 E HN 0.436 nan 8.360 nan 0.000 0.447 348 P HA -0.124 nan 4.420 nan 0.000 0.268 348 P C -0.731 176.606 177.300 0.061 0.000 1.189 348 P CA 0.860 63.958 63.100 -0.004 0.000 0.771 348 P CB 0.189 31.901 31.700 0.020 0.000 0.822 349 H N 1.798 120.775 119.070 -0.155 0.000 2.955 349 H HA 0.275 4.831 4.556 -0.000 0.000 0.290 349 H C 0.811 176.120 175.328 -0.032 0.000 1.047 349 H CA 0.213 56.187 56.048 -0.124 0.000 1.484 349 H CB -0.004 29.628 29.762 -0.217 0.000 1.501 349 H HN 0.639 nan 8.280 nan 0.000 0.521 350 A N 3.144 126.001 122.820 0.061 0.000 2.971 350 A HA -0.206 4.114 4.320 -0.000 0.000 0.280 350 A C 1.003 178.598 177.584 0.018 0.000 1.430 350 A CA 0.401 52.456 52.037 0.030 0.000 0.749 350 A CB -2.081 16.950 19.000 0.052 0.000 1.038 350 A HN 0.755 nan 8.150 nan 0.000 0.510 351 S N -0.742 114.959 115.700 0.002 0.000 2.606 351 S HA 0.562 5.032 4.470 -0.000 0.000 0.257 351 S C 1.450 176.010 174.600 -0.067 0.000 1.327 351 S CA -0.064 58.119 58.200 -0.028 0.000 0.984 351 S CB 0.508 63.684 63.200 -0.039 0.000 0.941 351 S HN 0.820 nan 8.310 nan 0.000 0.576 352 L N 0.853 122.009 121.223 -0.112 0.000 2.017 352 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 352 L C 3.208 180.050 176.870 -0.046 0.000 1.073 352 L CA 1.911 56.679 54.840 -0.120 0.000 0.745 352 L CB -1.409 40.548 42.059 -0.169 0.000 0.894 352 L HN 1.060 nan 8.230 nan 0.000 0.432 353 T N -3.173 111.285 114.554 -0.159 0.000 2.746 353 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 353 T C 1.655 176.383 174.700 0.047 0.000 1.039 353 T CA 1.442 63.405 62.100 -0.229 0.000 1.142 353 T CB -0.387 68.149 68.868 -0.553 0.000 0.866 353 T HN 0.394 nan 8.240 nan 0.000 0.444 354 E N 1.015 121.217 120.200 0.002 0.000 2.160 354 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 354 E C 2.424 179.043 176.600 0.031 0.000 0.991 354 E CA 1.123 57.543 56.400 0.033 0.000 0.810 354 E CB -0.166 29.534 29.700 -0.001 0.000 0.742 354 E HN 0.697 nan 8.360 nan 0.000 0.466 355 Q N -0.764 119.024 119.800 -0.021 0.000 2.016 355 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 355 Q C 1.971 177.916 176.000 -0.092 0.000 0.978 355 Q CA 1.636 57.382 55.803 -0.096 0.000 0.833 355 Q CB -0.201 28.409 28.738 -0.213 0.000 0.895 355 Q HN 0.421 nan 8.270 nan 0.000 0.427 356 Y N 1.199 121.546 120.300 0.078 0.000 2.097 356 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 356 Y C 2.433 178.405 175.900 0.121 0.000 1.152 356 Y CA 1.402 59.573 58.100 0.118 0.000 1.136 356 Y CB -0.070 38.511 38.460 0.203 0.000 0.975 356 Y HN 0.016 nan 8.280 nan 0.000 0.498 357 K N -0.091 120.505 120.400 0.328 0.000 2.049 357 K HA -0.353 3.967 4.320 -0.000 0.000 0.219 357 K C 2.324 178.994 176.600 0.117 0.000 1.056 357 K CA 1.729 58.140 56.287 0.206 0.000 0.946 357 K CB -0.604 32.013 32.500 0.194 0.000 0.723 357 K HN 0.362 nan 8.250 nan 0.000 0.453 358 A N 1.277 124.146 122.820 0.081 0.000 1.908 358 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 358 A C 2.105 179.710 177.584 0.035 0.000 1.181 358 A CA 1.389 53.449 52.037 0.038 0.000 0.627 358 A CB -0.541 18.465 19.000 0.010 0.000 0.818 358 A HN 0.169 nan 8.150 nan 0.000 0.445 359 L N -1.149 120.098 121.223 0.040 0.000 2.005 359 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 359 L C 2.759 179.671 176.870 0.069 0.000 1.072 359 L CA 1.590 56.456 54.840 0.042 0.000 0.744 359 L CB -1.096 40.982 42.059 0.031 0.000 0.895 359 L HN 0.375 nan 8.230 nan 0.000 0.433 360 M N -0.318 119.346 119.600 0.107 0.000 2.202 360 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 360 M C 2.476 178.805 176.300 0.049 0.000 1.063 360 M CA 1.584 56.934 55.300 0.084 0.000 1.097 360 M CB -1.551 31.104 32.600 0.091 0.000 1.382 360 M HN 0.242 nan 8.290 nan 0.000 0.413 361 A N 0.309 123.157 122.820 0.046 0.000 1.948 361 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 361 A C 2.319 179.914 177.584 0.019 0.000 1.177 361 A CA 2.420 54.474 52.037 0.028 0.000 0.636 361 A CB -1.173 17.843 19.000 0.027 0.000 0.815 361 A HN 0.536 nan 8.150 nan 0.000 0.449 362 T N -0.051 114.516 114.554 0.021 0.000 2.788 362 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 362 T C 1.475 176.180 174.700 0.009 0.000 1.044 362 T CA 1.327 63.435 62.100 0.013 0.000 1.139 362 T CB -0.199 68.677 68.868 0.013 0.000 0.867 362 T HN 0.452 nan 8.240 nan 0.000 0.454 363 E N 0.564 120.772 120.200 0.013 0.000 2.511 363 E HA 0.132 4.482 4.350 -0.000 0.000 0.196 363 E C 1.658 178.258 176.600 0.000 0.000 1.066 363 E CA 0.440 56.842 56.400 0.004 0.000 0.871 363 E CB -0.369 29.335 29.700 0.007 0.000 0.863 363 E HN 0.658 nan 8.360 nan 0.000 0.520 364 G N 0.521 109.324 108.800 0.004 0.000 2.141 364 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 364 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 364 G C 0.295 175.196 174.900 0.001 0.000 0.982 364 G CA 0.361 45.462 45.100 0.001 0.000 0.662 364 G HN 0.160 nan 8.290 nan 0.000 0.527 365 V N 1.183 121.101 119.914 0.007 0.000 2.472 365 V HA 0.538 4.658 4.120 -0.000 0.000 0.290 365 V C 0.364 176.461 176.094 0.005 0.000 1.037 365 V CA -1.007 61.296 62.300 0.004 0.000 0.908 365 V CB 1.872 33.700 31.823 0.008 0.000 0.985 365 V HN 0.405 nan 8.190 nan 0.000 0.454 366 N N 4.530 123.228 118.700 -0.005 0.000 2.444 366 N HA 0.441 5.181 4.740 -0.000 0.000 0.262 366 N C -1.228 174.264 175.510 -0.029 0.000 0.974 366 N CA -0.295 52.751 53.050 -0.007 0.000 0.933 366 N CB 1.691 40.174 38.487 -0.007 0.000 1.137 366 N HN 0.794 nan 8.380 nan 0.000 0.498 367 I N 2.332 122.878 120.570 -0.041 0.000 2.693 367 I HA 0.702 4.872 4.170 -0.000 0.000 0.303 367 I C -1.115 174.911 176.117 -0.151 0.000 1.025 367 I CA -0.650 60.575 61.300 -0.125 0.000 1.086 367 I CB 1.776 39.671 38.000 -0.175 0.000 1.268 367 I HN 0.616 nan 8.210 nan 0.000 0.440 368 A N 6.079 128.748 122.820 -0.252 0.000 2.427 368 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 368 A C -1.738 175.692 177.584 -0.257 0.000 1.036 368 A CA -0.361 51.584 52.037 -0.153 0.000 0.701 368 A CB 0.841 19.815 19.000 -0.043 0.000 1.250 368 A HN 0.552 nan 8.150 nan 0.000 0.412 369 F N 1.867 121.832 119.950 0.026 0.000 2.404 369 F HA 0.478 5.005 4.527 -0.000 0.000 0.354 369 F C 1.446 177.258 175.800 0.020 0.000 1.122 369 F CA -0.071 57.940 58.000 0.020 0.000 1.080 369 F CB 1.981 40.985 39.000 0.007 0.000 1.131 369 F HN 0.646 nan 8.300 nan 0.000 0.471 370 T N -0.862 113.795 114.554 0.172 0.000 2.813 370 T HA 0.080 4.430 4.350 -0.000 0.000 0.297 370 T C 1.268 176.038 174.700 0.117 0.000 1.036 370 T CA -0.370 61.798 62.100 0.113 0.000 1.044 370 T CB 1.079 69.994 68.868 0.078 0.000 0.993 370 T HN 0.641 nan 8.240 nan 0.000 0.535 371 T N 1.163 115.763 114.554 0.077 0.000 2.684 371 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 371 T C 1.562 176.293 174.700 0.052 0.000 1.036 371 T CA 1.643 63.777 62.100 0.058 0.000 1.148 371 T CB -0.563 68.328 68.868 0.038 0.000 0.863 371 T HN 0.706 nan 8.240 nan 0.000 0.436 372 D N 1.114 121.544 120.400 0.050 0.000 2.265 372 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 372 D C 2.217 178.551 176.300 0.055 0.000 0.977 372 D CA 0.983 55.010 54.000 0.045 0.000 0.871 372 D CB -0.174 40.650 40.800 0.041 0.000 0.925 372 D HN 0.423 nan 8.370 nan 0.000 0.485 373 A N 0.797 123.665 122.820 0.081 0.000 1.841 373 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 373 A C 2.588 180.214 177.584 0.071 0.000 1.195 373 A CA 1.085 53.182 52.037 0.101 0.000 0.611 373 A CB -0.879 18.227 19.000 0.178 0.000 0.835 373 A HN 0.108 nan 8.150 nan 0.000 0.443 374 V N 0.354 120.305 119.914 0.061 0.000 2.252 374 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 374 V C 2.575 178.672 176.094 0.005 0.000 1.056 374 V CA 2.639 64.934 62.300 -0.008 0.000 1.022 374 V CB -0.746 31.064 31.823 -0.021 0.000 0.641 374 V HN 0.657 nan 8.190 nan 0.000 0.445 375 K N -0.014 120.398 120.400 0.020 0.000 2.044 375 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 375 K C 2.229 178.846 176.600 0.028 0.000 1.049 375 K CA 2.095 58.394 56.287 0.020 0.000 0.927 375 K CB -0.177 32.333 32.500 0.017 0.000 0.713 375 K HN 0.299 nan 8.250 nan 0.000 0.443 376 K N 0.994 121.413 120.400 0.031 0.000 2.097 376 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 376 K C 1.739 178.357 176.600 0.030 0.000 1.049 376 K CA 1.329 57.636 56.287 0.034 0.000 0.933 376 K CB -0.149 32.373 32.500 0.036 0.000 0.717 376 K HN 0.186 nan 8.250 nan 0.000 0.442 377 I N 0.288 120.865 120.570 0.012 0.000 2.179 377 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 377 I C 2.297 178.414 176.117 -0.000 0.000 1.088 377 I CA 1.257 62.547 61.300 -0.017 0.000 1.357 377 I CB -0.429 37.533 38.000 -0.062 0.000 1.051 377 I HN 0.264 nan 8.210 nan 0.000 0.409 378 A N 0.335 123.176 122.820 0.035 0.000 1.873 378 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 378 A C 2.181 179.895 177.584 0.216 0.000 1.186 378 A CA 1.697 53.815 52.037 0.135 0.000 0.616 378 A CB -0.615 18.492 19.000 0.179 0.000 0.823 378 A HN 0.327 nan 8.150 nan 0.000 0.442 379 E N -0.117 120.161 120.200 0.130 0.000 2.130 379 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 379 E C 2.113 178.829 176.600 0.193 0.000 0.998 379 E CA 1.544 58.023 56.400 0.131 0.000 0.806 379 E CB -0.322 29.418 29.700 0.067 0.000 0.738 379 E HN 0.585 nan 8.360 nan 0.000 0.459 380 A N 0.492 123.389 122.820 0.128 0.000 1.873 380 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 380 A C 2.366 180.018 177.584 0.114 0.000 1.186 380 A CA 1.778 53.875 52.037 0.101 0.000 0.616 380 A CB -0.983 18.043 19.000 0.044 0.000 0.823 380 A HN 0.340 nan 8.150 nan 0.000 0.442 381 A N -0.793 122.077 122.820 0.084 0.000 1.859 381 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 381 A C 2.092 179.806 177.584 0.216 0.000 1.198 381 A CA 1.816 53.867 52.037 0.022 0.000 0.629 381 A CB -1.028 17.806 19.000 -0.276 0.000 0.830 381 A HN 0.754 nan 8.150 nan 0.000 0.446 382 F N 0.478 120.621 119.950 0.321 0.000 2.087 382 F HA -0.272 4.255 4.527 0.000 0.000 0.299 382 F C 2.467 178.367 175.800 0.165 0.000 1.100 382 F CA 2.412 60.630 58.000 0.363 0.000 1.226 382 F CB -0.236 38.926 39.000 0.270 0.000 0.983 382 F HN 0.173 nan 8.300 nan 0.000 0.479 383 R N 0.264 120.966 120.500 0.335 0.000 2.097 383 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 383 R C 2.475 178.790 176.300 0.024 0.000 1.135 383 R CA 2.427 58.629 56.100 0.169 0.000 0.934 383 R CB -1.069 29.329 30.300 0.162 0.000 0.846 383 R HN 0.451 nan 8.270 nan 0.000 0.431 384 V N 0.561 120.494 119.914 0.032 0.000 2.427 384 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 384 V C 1.611 177.682 176.094 -0.039 0.000 1.051 384 V CA 2.283 64.582 62.300 -0.001 0.000 1.048 384 V CB -0.650 31.177 31.823 0.006 0.000 0.666 384 V HN 0.288 nan 8.190 nan 0.000 0.456 385 N N 0.610 119.279 118.700 -0.052 0.000 2.137 385 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 385 N C 1.869 177.281 175.510 -0.165 0.000 1.017 385 N CA 2.125 55.126 53.050 -0.082 0.000 0.859 385 N CB -0.324 38.138 38.487 -0.041 0.000 1.002 385 N HN 0.848 nan 8.380 nan 0.000 0.428 386 E N 0.237 120.272 120.200 -0.274 0.000 2.033 386 E HA -0.107 4.243 4.350 -0.000 0.000 0.189 386 E C 1.243 177.776 176.600 -0.112 0.000 0.979 386 E CA 0.797 57.046 56.400 -0.252 0.000 0.802 386 E CB 0.140 29.642 29.700 -0.329 0.000 0.763 386 E HN 0.056 nan 8.360 nan 0.000 0.449 387 K N 0.407 120.765 120.400 -0.071 0.000 2.211 387 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 387 K C 1.627 178.212 176.600 -0.024 0.000 1.047 387 K CA 1.524 57.793 56.287 -0.029 0.000 0.935 387 K CB -0.264 32.231 32.500 -0.007 0.000 0.728 387 K HN 0.429 nan 8.250 nan 0.000 0.452 388 T N -2.606 111.929 114.554 -0.030 0.000 2.511 388 T HA 0.192 4.542 4.350 -0.000 0.000 0.209 388 T C -0.314 174.370 174.700 -0.026 0.000 0.805 388 T CA -0.821 61.267 62.100 -0.020 0.000 1.241 388 T CB 0.800 69.662 68.868 -0.011 0.000 1.785 388 T HN -0.027 nan 8.240 nan 0.000 0.492 389 E N 2.081 122.270 120.200 -0.018 0.000 2.166 389 E HA 0.137 4.487 4.350 -0.000 0.000 0.279 389 E C -0.406 176.185 176.600 -0.015 0.000 1.095 389 E CA -0.461 55.929 56.400 -0.017 0.000 0.888 389 E CB 0.200 29.893 29.700 -0.011 0.000 1.041 389 E HN 0.453 nan 8.360 nan 0.000 0.414 390 N N 5.578 124.265 118.700 -0.021 0.000 2.406 390 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 390 N C 0.135 175.655 175.510 0.017 0.000 1.203 390 N CA 0.058 53.100 53.050 -0.014 0.000 0.945 390 N CB 0.316 38.784 38.487 -0.032 0.000 1.165 390 N HN 0.632 nan 8.380 nan 0.000 0.485 391 I N 1.255 121.846 120.570 0.035 0.000 3.736 391 I HA 0.408 4.578 4.170 -0.000 0.000 0.338 391 I C 1.020 177.190 176.117 0.088 0.000 1.558 391 I CA -0.643 60.685 61.300 0.047 0.000 1.147 391 I CB -0.117 37.900 38.000 0.029 0.000 1.275 391 I HN 0.472 nan 8.210 nan 0.000 0.454 392 G N 2.143 111.023 108.800 0.134 0.000 2.581 392 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.291 392 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.291 392 G C 0.911 175.995 174.900 0.306 0.000 1.277 392 G CA 0.771 46.010 45.100 0.231 0.000 0.959 392 G HN 0.763 nan 8.290 nan 0.000 0.554 393 A N -1.165 121.854 122.820 0.331 0.000 2.024 393 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 393 A C 2.491 180.123 177.584 0.081 0.000 1.164 393 A CA 2.383 54.558 52.037 0.230 0.000 0.643 393 A CB -0.406 18.754 19.000 0.267 0.000 0.806 393 A HN 0.617 nan 8.150 nan 0.000 0.451 394 R N -0.311 120.258 120.500 0.116 0.000 2.119 394 R HA -0.201 4.139 4.340 -0.000 0.000 0.246 394 R C 2.122 178.475 176.300 0.088 0.000 1.146 394 R CA 1.842 58.013 56.100 0.118 0.000 0.962 394 R CB -0.766 29.555 30.300 0.035 0.000 0.863 394 R HN 0.539 nan 8.270 nan 0.000 0.442 395 R N 1.102 121.599 120.500 -0.004 0.000 2.204 395 R HA -0.121 4.219 4.340 -0.000 0.000 0.253 395 R C 2.148 178.364 176.300 -0.141 0.000 1.172 395 R CA 1.290 57.350 56.100 -0.067 0.000 0.994 395 R CB -0.696 29.555 30.300 -0.081 0.000 0.874 395 R HN 0.302 nan 8.270 nan 0.000 0.462 396 L N -1.254 119.827 121.223 -0.237 0.000 2.093 396 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 396 L C 2.279 179.051 176.870 -0.164 0.000 1.085 396 L CA 1.313 55.983 54.840 -0.283 0.000 0.755 396 L CB -0.631 41.195 42.059 -0.388 0.000 0.904 396 L HN 0.383 nan 8.230 nan 0.000 0.435 397 H N -0.783 118.242 119.070 -0.075 0.000 2.421 397 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 397 H C 2.271 177.597 175.328 -0.003 0.000 1.087 397 H CA 1.749 57.791 56.048 -0.010 0.000 1.330 397 H CB -0.106 29.652 29.762 -0.006 0.000 1.388 397 H HN 0.327 nan 8.280 nan 0.000 0.526 398 T N 0.784 115.393 114.554 0.090 0.000 2.643 398 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 398 T C 2.449 177.150 174.700 0.001 0.000 1.045 398 T CA 1.484 63.606 62.100 0.037 0.000 1.155 398 T CB -0.417 68.458 68.868 0.011 0.000 0.863 398 T HN 0.080 nan 8.240 nan 0.000 0.420 399 V N 1.692 121.584 119.914 -0.036 0.000 2.358 399 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 399 V C 2.646 178.697 176.094 -0.072 0.000 1.047 399 V CA 1.259 63.526 62.300 -0.056 0.000 1.035 399 V CB -0.611 31.167 31.823 -0.075 0.000 0.658 399 V HN 0.404 nan 8.190 nan 0.000 0.452 400 M N -0.164 119.392 119.600 -0.074 0.000 2.082 400 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 400 M C 2.252 178.491 176.300 -0.102 0.000 1.069 400 M CA 1.876 57.121 55.300 -0.092 0.000 1.102 400 M CB -1.149 31.457 32.600 0.009 0.000 1.336 400 M HN 0.395 nan 8.290 nan 0.000 0.404 401 E N -0.036 120.175 120.200 0.018 0.000 2.150 401 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 401 E C 2.022 178.607 176.600 -0.025 0.000 0.985 401 E CA 1.122 57.547 56.400 0.041 0.000 0.814 401 E CB -0.162 29.602 29.700 0.107 0.000 0.752 401 E HN 0.341 nan 8.360 nan 0.000 0.466 402 R N -0.410 120.067 120.500 -0.037 0.000 2.189 402 R HA 0.019 4.359 4.340 -0.000 0.000 0.218 402 R C 2.246 178.498 176.300 -0.080 0.000 1.074 402 R CA 0.932 57.005 56.100 -0.044 0.000 0.991 402 R CB -0.084 30.195 30.300 -0.034 0.000 0.883 402 R HN 0.349 nan 8.270 nan 0.000 0.457 403 L N -0.956 120.189 121.223 -0.131 0.000 2.200 403 L HA 0.079 4.419 4.340 -0.000 0.000 0.200 403 L C 1.268 177.991 176.870 -0.245 0.000 1.072 403 L CA 0.475 55.195 54.840 -0.200 0.000 0.787 403 L CB 0.037 41.962 42.059 -0.223 0.000 0.957 403 L HN 0.128 nan 8.230 nan 0.000 0.459 404 M N 0.614 120.036 119.600 -0.297 0.000 2.748 404 M HA -0.103 4.377 4.480 -0.000 0.000 0.241 404 M C 1.261 177.491 176.300 -0.117 0.000 1.080 404 M CA 0.592 55.705 55.300 -0.311 0.000 1.068 404 M CB -1.655 30.521 32.600 -0.706 0.000 1.536 404 M HN 0.387 nan 8.290 nan 0.000 0.540 405 D N 1.687 122.039 120.400 -0.080 0.000 2.286 405 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 405 D C 1.487 177.807 176.300 0.034 0.000 1.015 405 D CA 1.969 55.959 54.000 -0.016 0.000 0.871 405 D CB 0.319 41.102 40.800 -0.028 0.000 1.044 405 D HN 0.189 nan 8.370 nan 0.000 0.459 406 K N 0.506 120.933 120.400 0.046 0.000 1.991 406 K HA -0.079 4.241 4.320 -0.000 0.000 0.212 406 K C 2.363 179.050 176.600 0.144 0.000 1.049 406 K CA 1.000 57.346 56.287 0.098 0.000 0.932 406 K CB -0.815 31.752 32.500 0.112 0.000 0.717 406 K HN 0.352 nan 8.250 nan 0.000 0.441 407 I N 0.615 121.257 120.570 0.120 0.000 2.113 407 I HA -0.377 3.793 4.170 -0.000 0.000 0.242 407 I C 2.391 178.580 176.117 0.119 0.000 1.064 407 I CA 1.466 62.831 61.300 0.110 0.000 1.320 407 I CB -0.510 37.537 38.000 0.078 0.000 1.028 407 I HN 0.183 nan 8.210 nan 0.000 0.406 408 S N 0.046 115.817 115.700 0.119 0.000 2.400 408 S HA -0.259 4.211 4.470 -0.000 0.000 0.234 408 S C 1.830 176.552 174.600 0.202 0.000 1.049 408 S CA 1.780 60.073 58.200 0.154 0.000 1.039 408 S CB -0.365 62.931 63.200 0.160 0.000 0.856 408 S HN 0.418 nan 8.310 nan 0.000 0.465 409 F N 1.679 121.652 119.950 0.038 0.000 2.104 409 F HA 0.080 4.607 4.527 -0.000 0.000 0.288 409 F C 2.572 178.388 175.800 0.027 0.000 1.107 409 F CA 1.701 59.720 58.000 0.031 0.000 1.208 409 F CB -0.876 38.140 39.000 0.026 0.000 1.033 409 F HN 0.120 nan 8.300 nan 0.000 0.478 410 S N 0.912 116.690 115.700 0.130 0.000 2.442 410 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 410 S C 2.268 176.848 174.600 -0.034 0.000 1.007 410 S CA 0.708 58.903 58.200 -0.008 0.000 0.965 410 S CB -0.921 62.330 63.200 0.085 0.000 0.773 410 S HN 0.521 nan 8.310 nan 0.000 0.504 411 A N 1.703 124.528 122.820 0.009 0.000 1.971 411 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 411 A C 2.308 179.875 177.584 -0.027 0.000 1.182 411 A CA 2.150 54.191 52.037 0.006 0.000 0.649 411 A CB -1.276 17.745 19.000 0.036 0.000 0.818 411 A HN 0.479 nan 8.150 nan 0.000 0.458 412 S N 0.398 116.058 115.700 -0.066 0.000 2.359 412 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 412 S C 0.906 175.465 174.600 -0.068 0.000 1.038 412 S CA 1.468 59.623 58.200 -0.076 0.000 1.051 412 S CB -0.541 62.584 63.200 -0.124 0.000 0.944 412 S HN 0.767 nan 8.310 nan 0.000 0.433 413 D N 0.590 120.938 120.400 -0.086 0.000 2.943 413 D HA 0.166 4.806 4.640 -0.000 0.000 0.249 413 D C 0.171 176.446 176.300 -0.043 0.000 1.231 413 D CA -0.012 53.951 54.000 -0.063 0.000 0.979 413 D CB 0.438 41.194 40.800 -0.073 0.000 1.053 413 D HN 0.387 nan 8.370 nan 0.000 0.504 414 M N 0.781 120.362 119.600 -0.032 0.000 3.052 414 M HA -0.007 4.473 4.480 -0.000 0.000 0.469 414 M C -0.425 175.865 176.300 -0.017 0.000 1.392 414 M CA -0.407 54.881 55.300 -0.020 0.000 0.804 414 M CB 0.497 33.089 32.600 -0.013 0.000 1.610 414 M HN -0.077 nan 8.290 nan 0.000 0.556 415 N N 0.917 119.606 118.700 -0.018 0.000 2.283 415 N HA -0.016 4.724 4.740 -0.000 0.000 0.236 415 N C 1.203 176.705 175.510 -0.013 0.000 1.252 415 N CA 2.734 55.775 53.050 -0.014 0.000 0.856 415 N CB 0.759 39.237 38.487 -0.015 0.000 1.099 415 N HN 0.627 nan 8.380 nan 0.000 0.444 416 G N 1.662 110.455 108.800 -0.011 0.000 2.480 416 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.246 416 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.246 416 G C 0.326 175.219 174.900 -0.013 0.000 1.073 416 G CA 0.868 45.962 45.100 -0.011 0.000 0.643 416 G HN 0.731 nan 8.290 nan 0.000 0.525 417 Q N 0.645 120.437 119.800 -0.015 0.000 2.651 417 Q HA 0.460 4.800 4.340 -0.000 0.000 0.224 417 Q C 0.483 176.472 176.000 -0.019 0.000 1.094 417 Q CA 1.097 56.889 55.803 -0.018 0.000 1.018 417 Q CB 0.337 29.062 28.738 -0.020 0.000 1.292 417 Q HN 0.764 nan 8.270 nan 0.000 0.588 418 T N -2.898 111.641 114.554 -0.025 0.000 3.109 418 T HA 0.480 4.830 4.350 -0.000 0.000 0.311 418 T C -0.712 173.964 174.700 -0.041 0.000 1.011 418 T CA -0.890 61.192 62.100 -0.030 0.000 1.026 418 T CB 0.744 69.596 68.868 -0.027 0.000 1.047 418 T HN 0.257 nan 8.240 nan 0.000 0.448 419 V N 4.123 124.009 119.914 -0.046 0.000 2.498 419 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 419 V C 0.599 176.654 176.094 -0.066 0.000 1.048 419 V CA -0.860 61.412 62.300 -0.048 0.000 0.967 419 V CB 1.183 33.001 31.823 -0.008 0.000 0.988 419 V HN 1.000 nan 8.190 nan 0.000 0.473 420 N N 5.041 123.710 118.700 -0.053 0.000 2.621 420 N HA 0.347 5.087 4.740 -0.000 0.000 0.237 420 N C -0.720 174.800 175.510 0.017 0.000 0.997 420 N CA -0.453 52.571 53.050 -0.044 0.000 0.918 420 N CB 0.816 39.283 38.487 -0.034 0.000 1.122 420 N HN 0.651 nan 8.380 nan 0.000 0.510 421 I N 3.662 124.232 120.570 -0.000 0.000 2.347 421 I HA 0.037 4.207 4.170 -0.000 0.000 0.294 421 I C 0.175 176.359 176.117 0.112 0.000 1.090 421 I CA -0.369 61.011 61.300 0.133 0.000 1.314 421 I CB 0.167 38.085 38.000 -0.136 0.000 1.423 421 I HN 0.520 nan 8.210 nan 0.000 0.503 422 D N 5.227 125.723 120.400 0.159 0.000 2.616 422 D HA 0.449 5.090 4.640 -0.000 0.000 0.260 422 D C 0.919 177.293 176.300 0.123 0.000 1.158 422 D CA -0.717 53.351 54.000 0.114 0.000 1.085 422 D CB 0.784 41.630 40.800 0.075 0.000 1.222 422 D HN 0.320 nan 8.370 nan 0.000 0.626 423 A N -0.178 122.695 122.820 0.089 0.000 1.902 423 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 423 A C 2.133 179.768 177.584 0.086 0.000 1.181 423 A CA 2.656 54.738 52.037 0.076 0.000 0.623 423 A CB -1.430 17.603 19.000 0.055 0.000 0.818 423 A HN 0.671 nan 8.150 nan 0.000 0.443 424 A N -1.529 121.343 122.820 0.088 0.000 1.908 424 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 424 A C 2.161 179.835 177.584 0.151 0.000 1.181 424 A CA 1.532 53.621 52.037 0.086 0.000 0.627 424 A CB -0.846 18.187 19.000 0.055 0.000 0.818 424 A HN 0.734 nan 8.150 nan 0.000 0.445 425 Y N 0.203 120.504 120.300 0.001 0.000 2.089 425 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 425 Y C 2.496 178.397 175.900 0.002 0.000 1.139 425 Y CA 1.499 59.596 58.100 -0.005 0.000 1.123 425 Y CB -0.119 38.330 38.460 -0.018 0.000 0.980 425 Y HN 0.148 nan 8.280 nan 0.000 0.493 426 V N 0.744 120.705 119.914 0.080 0.000 2.252 426 V HA -0.418 3.702 4.120 -0.000 0.000 0.249 426 V C 2.722 178.825 176.094 0.015 0.000 1.056 426 V CA 1.925 64.199 62.300 -0.043 0.000 1.022 426 V CB -1.567 30.248 31.823 -0.014 0.000 0.641 426 V HN 0.613 nan 8.190 nan 0.000 0.445 427 A N -0.031 122.820 122.820 0.050 0.000 1.927 427 A HA -0.380 3.940 4.320 -0.000 0.000 0.220 427 A C 2.207 179.821 177.584 0.050 0.000 1.185 427 A CA 2.472 54.537 52.037 0.046 0.000 0.639 427 A CB -0.798 18.232 19.000 0.050 0.000 0.820 427 A HN 0.725 nan 8.150 nan 0.000 0.451 428 D N -0.256 120.194 120.400 0.083 0.000 2.077 428 D HA -0.061 4.579 4.640 -0.000 0.000 0.196 428 D C 2.120 178.467 176.300 0.079 0.000 0.986 428 D CA 1.555 55.609 54.000 0.090 0.000 0.829 428 D CB -0.290 40.589 40.800 0.131 0.000 0.983 428 D HN 0.322 nan 8.370 nan 0.000 0.453 429 A N 0.839 123.714 122.820 0.092 0.000 2.024 429 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 429 A C 2.540 180.116 177.584 -0.012 0.000 1.164 429 A CA 0.902 52.955 52.037 0.026 0.000 0.643 429 A CB -0.677 18.261 19.000 -0.104 0.000 0.806 429 A HN 0.426 nan 8.150 nan 0.000 0.451 430 L N -1.655 119.561 121.223 -0.012 0.000 2.558 430 L HA 0.197 4.537 4.340 -0.000 0.000 0.225 430 L C 1.783 178.654 176.870 0.001 0.000 1.128 430 L CA 0.260 55.092 54.840 -0.014 0.000 0.868 430 L CB -0.883 41.168 42.059 -0.013 0.000 1.006 430 L HN 0.633 nan 8.230 nan 0.000 0.454 431 G N 1.178 109.985 108.800 0.012 0.000 2.574 431 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.286 431 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.286 431 G C -0.127 174.782 174.900 0.014 0.000 1.212 431 G CA -0.087 45.021 45.100 0.013 0.000 0.979 431 G HN 0.388 nan 8.290 nan 0.000 0.557 432 E N -0.969 119.238 120.200 0.012 0.000 2.234 432 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 432 E C -1.064 175.544 176.600 0.013 0.000 0.877 432 E CA -0.738 55.671 56.400 0.015 0.000 0.758 432 E CB 2.683 32.392 29.700 0.014 0.000 1.170 432 E HN 0.433 nan 8.360 nan 0.000 0.415 433 V N 3.371 123.295 119.914 0.017 0.000 2.409 433 V HA 0.120 4.240 4.120 -0.000 0.000 0.290 433 V C -0.102 176.003 176.094 0.018 0.000 1.017 433 V CA -1.056 61.254 62.300 0.016 0.000 0.841 433 V CB 1.409 33.241 31.823 0.014 0.000 1.003 433 V HN 0.582 nan 8.190 nan 0.000 0.426 434 V N 3.552 123.475 119.914 0.016 0.000 3.023 434 V HA -0.152 3.968 4.120 -0.000 0.000 0.274 434 V C 0.906 177.011 176.094 0.018 0.000 1.534 434 V CA 0.742 63.051 62.300 0.016 0.000 1.504 434 V CB -0.538 31.294 31.823 0.015 0.000 0.849 434 V HN 1.167 nan 8.190 nan 0.000 0.493 435 E N 3.234 123.446 120.200 0.019 0.000 3.312 435 E HA 0.287 4.637 4.350 -0.000 0.000 0.215 435 E C -0.085 176.528 176.600 0.022 0.000 1.160 435 E CA -0.952 55.460 56.400 0.020 0.000 1.267 435 E CB 0.055 29.768 29.700 0.022 0.000 1.361 435 E HN 0.722 nan 8.360 nan 0.000 0.433 436 N N 2.324 121.038 118.700 0.024 0.000 1.471 436 N HA -0.242 4.498 4.740 -0.000 0.000 0.436 436 N C -0.224 175.311 175.510 0.041 0.000 1.094 436 N CA 1.066 54.136 53.050 0.033 0.000 0.927 436 N CB 0.242 38.750 38.487 0.034 0.000 0.900 436 N HN 0.685 nan 8.380 nan 0.000 0.602 437 E N 1.039 121.269 120.200 0.051 0.000 2.598 437 E HA 0.044 4.394 4.350 -0.000 0.000 0.233 437 E C -0.055 176.602 176.600 0.095 0.000 1.173 437 E CA -0.318 56.113 56.400 0.051 0.000 1.473 437 E CB 0.064 29.780 29.700 0.026 0.000 1.398 437 E HN 0.334 nan 8.360 nan 0.000 0.431 438 D N 0.518 120.998 120.400 0.134 0.000 2.265 438 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 438 D C 0.951 177.394 176.300 0.239 0.000 0.977 438 D CA 0.645 54.797 54.000 0.252 0.000 0.871 438 D CB 0.183 41.075 40.800 0.154 0.000 0.925 438 D HN 0.401 nan 8.370 nan 0.000 0.485 439 L N 0.650 121.940 121.223 0.112 0.000 2.456 439 L HA -0.214 4.126 4.340 -0.000 0.000 0.291 439 L C 1.839 178.712 176.870 0.006 0.000 1.299 439 L CA 0.020 54.894 54.840 0.057 0.000 0.822 439 L CB -0.175 41.901 42.059 0.029 0.000 1.070 439 L HN 0.027 nan 8.230 nan 0.000 0.576 440 S N -0.771 114.916 115.700 -0.022 0.000 4.149 440 S HA -0.386 4.084 4.470 -0.000 0.000 0.539 440 S C 1.593 176.087 174.600 -0.176 0.000 1.811 440 S CA 1.343 59.496 58.200 -0.077 0.000 4.174 440 S CB -0.846 62.301 63.200 -0.089 0.000 0.756 440 S HN 0.724 nan 8.310 nan 0.000 0.470 441 R N 0.728 121.030 120.500 -0.330 0.000 2.527 441 R HA -0.247 4.093 4.340 -0.000 0.000 0.193 441 R C 1.664 177.527 176.300 -0.729 0.000 0.826 441 R CA 2.878 58.575 56.100 -0.673 0.000 0.565 441 R CB -1.798 27.803 30.300 -1.164 0.000 0.782 441 R HN 0.711 nan 8.270 nan 0.000 0.329 442 F N -0.765 119.185 119.950 0.000 0.000 2.678 442 F HA 0.411 4.938 4.527 -0.000 0.000 0.305 442 F C 0.791 176.592 175.800 0.000 0.000 1.090 442 F CA -0.435 57.565 58.000 0.000 0.000 1.272 442 F CB 0.338 39.337 39.000 -0.000 0.000 1.060 442 F HN -0.142 nan 8.300 nan 0.000 0.576 443 I N 1.551 122.174 120.570 0.089 0.000 2.441 443 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 443 I C -0.468 175.665 176.117 0.027 0.000 0.994 443 I CA -0.968 60.374 61.300 0.070 0.000 1.144 443 I CB 2.243 40.283 38.000 0.066 0.000 1.314 443 I HN 0.004 nan 8.210 nan 0.000 0.445 444 L N 0.000 121.240 121.223 0.029 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.849 54.840 0.015 0.000 0.813 444 L CB 0.000 42.069 42.059 0.016 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502