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 1z7d_1_D DATA FIRST_RESID 7 DATA SEQUENCE KTPEDYINNE LKYGAHNYDP IPVVLKRAKG VFVYDVNDKR YYDFLSAYSS DATA SEQUENCE VNQGHCHPNI LNAMINQAKN LTICSRAFFS VPLGICERYL TNLLGYDKVL DATA SEQUENCE MMNTGAEANE TAYKLCRKWG YEVKKIPENM AKIVVCKXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXFSKV PYDDLEALEE ELKDPNVCAF IVEPIQGEAG DATA SEQUENCE VIVPSDNYLQ GVYDICKKYN VLFVADEVQT GLGRTGKLLC VHHYNVKPDV DATA SEQUENCE ILLGKALSGG HYPISAVLAN DDIMLVIKPG EHGSTYGGNP LAASICVEAL DATA SEQUENCE NVLINEKLCE NAEKLGGPFL ENLKRELKDS KIVRDVRGKG LLCAIEFKNE DATA SEQUENCE LVNVLDICLK LKENGLITRD VHDKTIRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.660 176.600 0.100 0.000 0.988 7 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 7 K CB 0.000 32.285 32.500 -0.359 0.000 1.064 8 T N -2.239 112.353 114.554 0.063 0.000 2.925 8 T HA 0.401 4.751 4.350 -0.000 0.000 0.285 8 T C -2.112 172.713 174.700 0.208 0.000 1.021 8 T CA -1.937 60.234 62.100 0.119 0.000 1.042 8 T CB 1.861 70.763 68.868 0.057 0.000 1.037 8 T HN 0.081 nan 8.240 nan 0.000 0.481 9 P HA -0.206 nan 4.420 nan 0.000 0.218 9 P C 1.399 178.794 177.300 0.158 0.000 1.152 9 P CA 1.295 64.502 63.100 0.178 0.000 0.857 9 P CB 0.103 31.863 31.700 0.099 0.000 0.787 10 E N -1.010 119.249 120.200 0.098 0.000 2.158 10 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 10 E C 1.428 178.054 176.600 0.044 0.000 0.982 10 E CA 0.873 57.309 56.400 0.059 0.000 0.823 10 E CB -1.034 28.686 29.700 0.032 0.000 0.766 10 E HN 0.303 nan 8.360 nan 0.000 0.468 11 D N 0.843 121.255 120.400 0.021 0.000 2.097 11 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 11 D C 1.976 178.234 176.300 -0.069 0.000 0.989 11 D CA 1.013 54.975 54.000 -0.063 0.000 0.827 11 D CB -0.571 40.132 40.800 -0.162 0.000 0.966 11 D HN 0.252 nan 8.370 nan 0.000 0.456 12 Y N 0.947 121.265 120.300 0.030 0.000 2.097 12 Y HA -0.140 4.410 4.550 -0.000 0.000 0.282 12 Y C 2.533 178.455 175.900 0.036 0.000 1.152 12 Y CA 0.782 58.904 58.100 0.035 0.000 1.136 12 Y CB -0.337 38.138 38.460 0.026 0.000 0.975 12 Y HN -0.060 nan 8.280 nan 0.000 0.498 13 I N 0.050 120.729 120.570 0.183 0.000 2.208 13 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 13 I C 1.865 178.018 176.117 0.061 0.000 1.097 13 I CA 1.344 62.704 61.300 0.099 0.000 1.363 13 I CB -0.423 37.614 38.000 0.062 0.000 1.051 13 I HN 0.341 nan 8.210 nan 0.000 0.413 14 N N 0.756 119.482 118.700 0.043 0.000 2.216 14 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 14 N C 1.632 177.157 175.510 0.024 0.000 1.017 14 N CA 1.244 54.302 53.050 0.013 0.000 0.861 14 N CB -0.650 37.834 38.487 -0.005 0.000 0.986 14 N HN 0.366 nan 8.380 nan 0.000 0.428 15 N N 1.493 120.230 118.700 0.062 0.000 2.043 15 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 15 N C 1.449 177.074 175.510 0.192 0.000 1.037 15 N CA 1.375 54.512 53.050 0.145 0.000 0.851 15 N CB 0.005 38.584 38.487 0.153 0.000 1.027 15 N HN 0.255 nan 8.380 nan 0.000 0.422 16 E N -0.087 120.215 120.200 0.170 0.000 2.097 16 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 16 E C 2.042 178.737 176.600 0.159 0.000 1.000 16 E CA 1.005 57.507 56.400 0.169 0.000 0.804 16 E CB -0.212 29.572 29.700 0.139 0.000 0.740 16 E HN 0.455 nan 8.360 nan 0.000 0.454 17 L N 0.691 121.973 121.223 0.099 0.000 2.083 17 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 17 L C 2.656 179.627 176.870 0.169 0.000 1.083 17 L CA 1.248 56.155 54.840 0.112 0.000 0.752 17 L CB -0.374 41.657 42.059 -0.047 0.000 0.899 17 L HN 0.098 nan 8.230 nan 0.000 0.433 18 K N -0.319 120.071 120.400 -0.017 0.000 2.001 18 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 18 K C 1.914 178.369 176.600 -0.240 0.000 1.048 18 K CA 1.720 57.865 56.287 -0.238 0.000 0.932 18 K CB -0.090 32.066 32.500 -0.573 0.000 0.715 18 K HN 0.133 nan 8.250 nan 0.000 0.437 19 Y N -0.539 119.801 120.300 0.066 0.000 2.497 19 Y HA 0.291 4.841 4.550 -0.000 0.000 0.265 19 Y C 0.993 176.918 175.900 0.041 0.000 1.111 19 Y CA 0.130 58.255 58.100 0.042 0.000 1.288 19 Y CB 0.733 39.214 38.460 0.035 0.000 1.082 19 Y HN 0.051 nan 8.280 nan 0.000 0.536 20 G N -0.175 108.742 108.800 0.195 0.000 2.432 20 G HA2 0.600 4.559 3.960 -0.000 0.000 0.331 20 G HA3 0.600 4.559 3.960 -0.000 0.000 0.331 20 G C -0.635 174.320 174.900 0.092 0.000 1.170 20 G CA -0.452 44.734 45.100 0.145 0.000 0.943 20 G HN 0.240 nan 8.290 nan 0.000 0.483 21 A N 0.509 123.352 122.820 0.038 0.000 2.466 21 A HA 0.389 4.709 4.320 -0.000 0.000 0.238 21 A C -0.016 177.634 177.584 0.111 0.000 1.074 21 A CA -0.153 51.857 52.037 -0.045 0.000 0.774 21 A CB 0.041 19.029 19.000 -0.021 0.000 1.015 21 A HN 0.705 nan 8.150 nan 0.000 0.498 22 H N 2.223 121.305 119.070 0.019 0.000 2.483 22 H HA 0.118 4.674 4.556 -0.000 0.000 0.224 22 H C 0.399 175.714 175.328 -0.021 0.000 1.690 22 H CA -0.331 55.727 56.048 0.017 0.000 1.217 22 H CB -0.263 29.501 29.762 0.004 0.000 1.619 22 H HN 0.763 nan 8.280 nan 0.000 0.528 23 N N -0.050 118.691 118.700 0.068 0.000 2.373 23 N HA -0.068 4.671 4.740 -0.000 0.000 0.181 23 N C -0.334 174.938 175.510 -0.396 0.000 1.082 23 N CA 0.186 53.141 53.050 -0.158 0.000 0.885 23 N CB 0.359 38.718 38.487 -0.213 0.000 0.977 23 N HN 0.224 nan 8.380 nan 0.000 0.462 24 Y N -0.410 119.915 120.300 0.040 0.000 2.570 24 Y HA 0.443 4.993 4.550 -0.000 0.000 0.345 24 Y C -0.554 175.353 175.900 0.011 0.000 1.014 24 Y CA -1.250 56.862 58.100 0.019 0.000 1.063 24 Y CB 1.918 40.387 38.460 0.015 0.000 1.272 24 Y HN -0.145 nan 8.280 nan 0.000 0.477 25 D N 2.836 123.337 120.400 0.170 0.000 2.400 25 D HA 0.328 4.968 4.640 -0.000 0.000 0.272 25 D C -2.663 173.684 176.300 0.078 0.000 1.220 25 D CA -1.240 52.809 54.000 0.081 0.000 0.897 25 D CB 1.024 41.844 40.800 0.034 0.000 1.134 25 D HN 0.370 nan 8.370 nan 0.000 0.507 26 P HA 0.263 nan 4.420 nan 0.000 0.274 26 P C 0.217 177.520 177.300 0.006 0.000 1.237 26 P CA -0.711 62.408 63.100 0.033 0.000 0.793 26 P CB 1.010 32.713 31.700 0.006 0.000 0.977 27 I N 2.818 123.380 120.570 -0.013 0.000 2.815 27 I HA 0.028 4.198 4.170 -0.000 0.000 0.291 27 I C -1.762 174.331 176.117 -0.040 0.000 1.209 27 I CA -1.662 59.617 61.300 -0.034 0.000 1.431 27 I CB 0.022 37.986 38.000 -0.061 0.000 1.351 27 I HN 0.315 nan 8.210 nan 0.000 0.585 28 P HA 0.123 nan 4.420 nan 0.000 0.226 28 P C -1.177 176.108 177.300 -0.026 0.000 1.783 28 P CA 0.146 63.235 63.100 -0.018 0.000 0.980 28 P CB -0.237 31.460 31.700 -0.004 0.000 1.967 29 V N 1.923 121.802 119.914 -0.058 0.000 2.531 29 V HA 0.275 4.395 4.120 -0.000 0.000 0.301 29 V C 0.084 176.135 176.094 -0.071 0.000 1.034 29 V CA -0.815 61.436 62.300 -0.081 0.000 0.865 29 V CB 2.769 34.462 31.823 -0.217 0.000 0.995 29 V HN -0.045 nan 8.190 nan 0.000 0.424 30 V N 6.156 126.041 119.914 -0.048 0.000 2.313 30 V HA 0.411 4.530 4.120 -0.000 0.000 0.278 30 V C -0.320 175.709 176.094 -0.108 0.000 1.017 30 V CA -0.532 61.712 62.300 -0.093 0.000 0.823 30 V CB 1.202 32.958 31.823 -0.111 0.000 1.010 30 V HN 0.526 nan 8.190 nan 0.000 0.443 31 L N 5.601 126.756 121.223 -0.114 0.000 2.350 31 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 31 L C 1.049 177.853 176.870 -0.110 0.000 1.099 31 L CA 0.301 55.092 54.840 -0.082 0.000 0.808 31 L CB 1.353 43.362 42.059 -0.083 0.000 1.149 31 L HN 0.791 nan 8.230 nan 0.000 0.442 32 K N 1.211 121.574 120.400 -0.062 0.000 2.511 32 K HA 0.324 4.644 4.320 -0.000 0.000 0.209 32 K C 0.546 177.127 176.600 -0.032 0.000 1.301 32 K CA -0.394 55.850 56.287 -0.072 0.000 0.967 32 K CB 1.180 33.634 32.500 -0.076 0.000 1.109 32 K HN 0.406 nan 8.250 nan 0.000 0.561 33 R N 0.436 120.947 120.500 0.018 0.000 2.710 33 R HA 0.656 4.996 4.340 -0.000 0.000 0.270 33 R C -2.092 174.291 176.300 0.138 0.000 1.021 33 R CA -0.525 55.601 56.100 0.043 0.000 0.889 33 R CB 2.420 32.709 30.300 -0.018 0.000 1.243 33 R HN 0.188 nan 8.270 nan 0.000 0.464 34 A N 2.512 125.390 122.820 0.096 0.000 2.566 34 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 34 A C -1.863 175.808 177.584 0.145 0.000 1.059 34 A CA -0.631 51.424 52.037 0.031 0.000 0.691 34 A CB 2.048 20.778 19.000 -0.450 0.000 1.282 34 A HN 0.518 nan 8.150 nan 0.000 0.401 35 K N 1.121 121.674 120.400 0.255 0.000 2.589 35 K HA 0.591 4.911 4.320 -0.000 0.000 0.253 35 K C 0.577 177.328 176.600 0.253 0.000 0.974 35 K CA 0.989 57.431 56.287 0.258 0.000 0.835 35 K CB 1.085 33.723 32.500 0.230 0.000 1.272 35 K HN 2.501 nan 8.250 nan 0.000 0.444 36 G N 1.928 110.843 108.800 0.192 0.000 2.629 36 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.313 36 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.313 36 G C 0.810 175.747 174.900 0.060 0.000 1.217 36 G CA 1.127 46.287 45.100 0.099 0.000 0.994 36 G HN 1.323 nan 8.290 nan 0.000 0.549 37 V N -1.829 117.990 119.914 -0.158 0.000 3.461 37 V HA 0.552 4.672 4.120 -0.000 0.000 0.267 37 V C 1.112 177.004 176.094 -0.338 0.000 1.186 37 V CA 1.345 63.463 62.300 -0.303 0.000 1.154 37 V CB -0.788 30.753 31.823 -0.470 0.000 0.802 37 V HN 0.516 nan 8.190 nan 0.000 0.474 38 F N 0.720 120.664 119.950 -0.010 0.000 2.480 38 F HA 0.752 5.279 4.527 -0.000 0.000 0.329 38 F C 0.037 175.647 175.800 -0.317 0.000 1.091 38 F CA -1.080 56.776 58.000 -0.241 0.000 0.972 38 F CB 2.127 40.900 39.000 -0.379 0.000 1.150 38 F HN -0.010 nan 8.300 nan 0.000 0.467 39 V N -0.014 119.771 119.914 -0.215 0.000 3.019 39 V HA 0.647 4.767 4.120 -0.000 0.000 0.317 39 V C -1.712 174.117 176.094 -0.442 0.000 1.094 39 V CA -1.159 60.991 62.300 -0.250 0.000 1.000 39 V CB 1.992 33.718 31.823 -0.162 0.000 1.060 39 V HN 0.632 nan 8.190 nan 0.000 0.443 40 Y N 1.139 121.460 120.300 0.036 0.000 2.361 40 Y HA 0.579 5.129 4.550 -0.000 0.000 0.328 40 Y C -0.169 175.754 175.900 0.038 0.000 1.044 40 Y CA -0.970 57.149 58.100 0.032 0.000 1.085 40 Y CB 1.394 39.830 38.460 -0.040 0.000 1.194 40 Y HN 0.980 nan 8.280 nan 0.000 0.438 41 D N 0.484 121.016 120.400 0.220 0.000 2.433 41 D HA 0.142 4.782 4.640 -0.000 0.000 0.255 41 D C 1.113 177.460 176.300 0.079 0.000 1.226 41 D CA -0.490 53.593 54.000 0.140 0.000 1.015 41 D CB 0.756 41.682 40.800 0.211 0.000 1.091 41 D HN 0.317 nan 8.370 nan 0.000 0.527 42 V N -2.125 117.808 119.914 0.032 0.000 2.809 42 V HA -0.052 4.067 4.120 -0.000 0.000 0.256 42 V C 1.183 177.307 176.094 0.050 0.000 1.080 42 V CA 1.008 63.323 62.300 0.025 0.000 1.102 42 V CB -0.958 30.878 31.823 0.021 0.000 0.705 42 V HN 0.397 nan 8.190 nan 0.000 0.475 43 N N 0.246 118.980 118.700 0.056 0.000 2.449 43 N HA 0.016 4.756 4.740 -0.000 0.000 0.191 43 N C 0.387 175.910 175.510 0.021 0.000 1.161 43 N CA 0.830 53.904 53.050 0.040 0.000 0.863 43 N CB -0.291 38.221 38.487 0.042 0.000 0.980 43 N HN 0.564 nan 8.380 nan 0.000 0.458 44 D N -0.203 120.218 120.400 0.035 0.000 3.076 44 D HA -0.143 4.497 4.640 -0.000 0.000 0.218 44 D C -0.672 175.632 176.300 0.007 0.000 1.156 44 D CA 0.809 54.829 54.000 0.034 0.000 0.921 44 D CB -0.601 40.198 40.800 -0.001 0.000 1.113 44 D HN 0.291 nan 8.370 nan 0.000 0.418 45 K N 1.306 121.675 120.400 -0.052 0.000 2.339 45 K HA 0.182 4.502 4.320 -0.000 0.000 0.286 45 K C 0.740 177.096 176.600 -0.407 0.000 1.050 45 K CA -0.191 55.936 56.287 -0.268 0.000 0.956 45 K CB 1.500 33.771 32.500 -0.381 0.000 0.990 45 K HN 0.180 nan 8.250 nan 0.000 0.475 46 R N 3.435 123.645 120.500 -0.484 0.000 2.297 46 R HA 0.235 4.575 4.340 -0.000 0.000 0.308 46 R C -1.162 174.755 176.300 -0.638 0.000 1.029 46 R CA -0.289 55.449 56.100 -0.603 0.000 0.929 46 R CB 0.463 30.425 30.300 -0.564 0.000 1.046 46 R HN 0.487 nan 8.270 nan 0.000 0.461 47 Y N 2.666 122.809 120.300 -0.263 0.000 2.477 47 Y HA 0.290 4.840 4.550 -0.000 0.000 0.347 47 Y C -0.669 175.265 175.900 0.057 0.000 0.981 47 Y CA -1.020 57.044 58.100 -0.059 0.000 1.033 47 Y CB 1.141 39.585 38.460 -0.028 0.000 1.245 47 Y HN 0.420 nan 8.280 nan 0.000 0.455 48 Y N 1.674 122.178 120.300 0.339 0.000 2.544 48 Y HA 0.021 4.571 4.550 -0.000 0.000 0.330 48 Y C 0.530 176.589 175.900 0.265 0.000 1.136 48 Y CA 0.207 58.473 58.100 0.276 0.000 1.417 48 Y CB 0.361 38.978 38.460 0.262 0.000 1.229 48 Y HN 0.505 nan 8.280 nan 0.000 0.532 49 D N 3.817 124.424 120.400 0.345 0.000 2.411 49 D HA 0.069 4.709 4.640 -0.000 0.000 0.225 49 D C -0.556 175.909 176.300 0.273 0.000 1.156 49 D CA -0.066 54.082 54.000 0.246 0.000 0.874 49 D CB 0.035 40.951 40.800 0.194 0.000 1.034 49 D HN 0.362 nan 8.370 nan 0.000 0.502 50 F N 3.333 123.286 119.950 0.005 0.000 2.639 50 F HA 0.172 4.699 4.527 -0.000 0.000 0.300 50 F C 1.290 177.039 175.800 -0.086 0.000 1.109 50 F CA -0.260 57.720 58.000 -0.032 0.000 1.335 50 F CB 0.384 39.380 39.000 -0.007 0.000 1.014 50 F HN 0.348 nan 8.300 nan 0.000 0.537 51 L N -0.975 120.233 121.223 -0.025 0.000 2.388 51 L HA 0.174 4.514 4.340 -0.000 0.000 0.209 51 L C 1.425 178.141 176.870 -0.258 0.000 1.061 51 L CA 0.823 55.525 54.840 -0.231 0.000 0.834 51 L CB -0.443 41.419 42.059 -0.328 0.000 1.029 51 L HN 0.001 nan 8.230 nan 0.000 0.473 52 S N 0.250 115.857 115.700 -0.156 0.000 3.587 52 S HA -0.223 4.247 4.470 -0.000 0.000 0.337 52 S C 0.888 175.389 174.600 -0.165 0.000 1.119 52 S CA 0.963 59.060 58.200 -0.173 0.000 0.976 52 S CB -1.956 61.132 63.200 -0.186 0.000 0.922 52 S HN 1.044 nan 8.310 nan 0.000 0.503 53 A N -1.062 121.676 122.820 -0.136 0.000 2.783 53 A HA -0.220 4.100 4.320 -0.000 0.000 0.292 53 A C 0.568 178.191 177.584 0.065 0.000 1.495 53 A CA 1.528 53.543 52.037 -0.037 0.000 0.787 53 A CB -2.327 16.673 19.000 0.001 0.000 1.017 53 A HN 1.873 nan 8.150 nan 0.000 0.516 54 Y N -2.694 117.587 120.300 -0.032 0.000 3.477 54 Y HA -0.171 4.379 4.550 -0.000 0.000 0.216 54 Y C 1.358 177.234 175.900 -0.039 0.000 1.296 54 Y CA 1.477 59.559 58.100 -0.030 0.000 1.535 54 Y CB -2.218 36.228 38.460 -0.024 0.000 1.482 54 Y HN 1.451 nan 8.280 nan 0.000 0.597 55 S N -3.285 112.415 115.700 0.001 0.000 2.765 55 S HA -0.316 4.154 4.470 -0.000 0.000 0.266 55 S C 1.643 176.226 174.600 -0.028 0.000 1.302 55 S CA 1.057 59.243 58.200 -0.023 0.000 1.274 55 S CB -1.323 61.879 63.200 0.002 0.000 1.559 55 S HN 0.664 nan 8.310 nan 0.000 0.658 56 S N 0.432 116.125 115.700 -0.012 0.000 2.387 56 S HA -0.122 4.348 4.470 -0.000 0.000 0.230 56 S C 1.368 175.932 174.600 -0.059 0.000 1.035 56 S CA 1.630 59.820 58.200 -0.018 0.000 1.014 56 S CB -0.108 63.090 63.200 -0.003 0.000 0.836 56 S HN 1.038 nan 8.310 nan 0.000 0.466 57 V N 0.284 120.117 119.914 -0.135 0.000 2.966 57 V HA 0.408 4.528 4.120 -0.000 0.000 0.378 57 V C 0.700 176.693 176.094 -0.169 0.000 1.279 57 V CA -0.497 61.680 62.300 -0.205 0.000 1.439 57 V CB -0.488 31.036 31.823 -0.499 0.000 1.451 57 V HN 0.114 nan 8.190 nan 0.000 0.570 58 N N 1.990 120.627 118.700 -0.105 0.000 2.137 58 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 58 N C 1.577 177.044 175.510 -0.071 0.000 1.017 58 N CA 1.865 54.862 53.050 -0.089 0.000 0.859 58 N CB -0.232 38.218 38.487 -0.061 0.000 1.002 58 N HN 0.698 nan 8.380 nan 0.000 0.428 59 Q N -0.395 119.374 119.800 -0.053 0.000 2.444 59 Q HA 0.326 4.666 4.340 -0.000 0.000 0.206 59 Q C 0.533 176.579 176.000 0.076 0.000 0.948 59 Q CA 0.405 56.196 55.803 -0.019 0.000 0.946 59 Q CB 0.238 28.920 28.738 -0.093 0.000 1.027 59 Q HN 0.355 nan 8.270 nan 0.000 0.513 60 G N -0.197 108.606 108.800 0.006 0.000 2.650 60 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 60 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 60 G C -1.188 173.731 174.900 0.032 0.000 1.205 60 G CA -1.014 44.100 45.100 0.024 0.000 0.781 60 G HN 0.200 nan 8.290 nan 0.000 0.648 61 H N -0.574 118.531 119.070 0.058 0.000 2.815 61 H HA 0.220 4.776 4.556 -0.000 0.000 0.350 61 H C 1.521 176.908 175.328 0.098 0.000 1.080 61 H CA 1.315 57.400 56.048 0.061 0.000 1.433 61 H CB 0.621 30.412 29.762 0.049 0.000 1.432 61 H HN 1.256 nan 8.280 nan 0.000 0.592 62 C N 3.218 122.652 119.300 0.224 0.000 3.899 62 C HA -0.192 4.268 4.460 -0.000 0.000 0.297 62 C C 1.010 176.153 174.990 0.255 0.000 1.371 62 C CA 0.174 59.317 59.018 0.208 0.000 2.088 62 C CB -2.837 24.985 27.740 0.137 0.000 1.346 62 C HN 0.732 nan 8.230 nan 0.000 0.658 63 H N 2.594 121.812 119.070 0.247 0.000 2.899 63 H HA 0.114 4.670 4.556 -0.000 0.000 0.303 63 H C -0.776 174.603 175.328 0.085 0.000 1.042 63 H CA -0.603 55.524 56.048 0.132 0.000 1.479 63 H CB 1.299 31.110 29.762 0.082 0.000 1.493 63 H HN 0.320 nan 8.280 nan 0.000 0.534 64 P HA -0.134 nan 4.420 nan 0.000 0.217 64 P C 0.826 178.188 177.300 0.103 0.000 1.150 64 P CA 1.063 64.188 63.100 0.042 0.000 0.832 64 P CB 0.458 32.133 31.700 -0.041 0.000 0.787 65 N N 0.072 118.914 118.700 0.236 0.000 2.223 65 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 65 N C 1.917 177.439 175.510 0.020 0.000 1.016 65 N CA 0.971 54.108 53.050 0.146 0.000 0.863 65 N CB -0.295 38.296 38.487 0.173 0.000 0.983 65 N HN 0.252 nan 8.380 nan 0.000 0.429 66 I N 0.554 121.118 120.570 -0.011 0.000 2.480 66 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 66 I C 2.333 178.233 176.117 -0.362 0.000 1.124 66 I CA 0.312 61.451 61.300 -0.268 0.000 1.444 66 I CB -0.115 37.624 38.000 -0.435 0.000 1.098 66 I HN 0.050 nan 8.210 nan 0.000 0.428 67 L N 1.539 122.620 121.223 -0.238 0.000 2.012 67 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 67 L C 2.123 178.982 176.870 -0.018 0.000 1.073 67 L CA 1.989 56.806 54.840 -0.037 0.000 0.748 67 L CB -0.930 41.211 42.059 0.137 0.000 0.891 67 L HN 0.179 nan 8.230 nan 0.000 0.431 68 N N 0.427 119.118 118.700 -0.014 0.000 2.043 68 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 68 N C 1.888 177.381 175.510 -0.029 0.000 1.037 68 N CA 1.864 54.908 53.050 -0.010 0.000 0.851 68 N CB -0.755 37.731 38.487 -0.001 0.000 1.027 68 N HN 0.558 nan 8.380 nan 0.000 0.422 69 A N 1.224 124.009 122.820 -0.058 0.000 1.917 69 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 69 A C 2.307 179.856 177.584 -0.058 0.000 1.182 69 A CA 1.832 53.827 52.037 -0.071 0.000 0.633 69 A CB -0.690 18.246 19.000 -0.106 0.000 0.819 69 A HN 0.354 nan 8.150 nan 0.000 0.448 70 M N -0.609 118.957 119.600 -0.058 0.000 2.080 70 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 70 M C 1.982 178.290 176.300 0.013 0.000 1.068 70 M CA 1.992 57.285 55.300 -0.011 0.000 1.109 70 M CB -0.328 32.296 32.600 0.040 0.000 1.342 70 M HN 0.466 nan 8.290 nan 0.000 0.405 71 I N 0.355 120.935 120.570 0.016 0.000 2.163 71 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 71 I C 1.988 178.111 176.117 0.010 0.000 1.081 71 I CA 1.129 62.443 61.300 0.023 0.000 1.353 71 I CB -0.858 37.156 38.000 0.023 0.000 1.054 71 I HN 0.343 nan 8.210 nan 0.000 0.407 72 N N 0.578 119.277 118.700 -0.002 0.000 2.094 72 N HA -0.278 4.462 4.740 -0.000 0.000 0.191 72 N C 1.837 177.342 175.510 -0.009 0.000 1.023 72 N CA 1.508 54.553 53.050 -0.008 0.000 0.857 72 N CB -0.407 38.070 38.487 -0.016 0.000 1.013 72 N HN 0.381 nan 8.380 nan 0.000 0.426 73 Q N 0.473 120.263 119.800 -0.016 0.000 2.096 73 Q HA 0.197 4.537 4.340 -0.000 0.000 0.197 73 Q C 1.766 177.765 176.000 -0.002 0.000 0.964 73 Q CA 1.448 57.241 55.803 -0.017 0.000 0.838 73 Q CB -0.420 28.296 28.738 -0.037 0.000 0.906 73 Q HN 0.308 nan 8.270 nan 0.000 0.444 74 A N 0.392 123.219 122.820 0.011 0.000 2.067 74 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 74 A C 1.867 179.467 177.584 0.027 0.000 1.158 74 A CA 1.332 53.387 52.037 0.030 0.000 0.661 74 A CB -0.366 18.666 19.000 0.052 0.000 0.801 74 A HN 0.359 nan 8.150 nan 0.000 0.452 75 K N -0.452 119.959 120.400 0.018 0.000 2.211 75 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 75 K C 1.287 177.893 176.600 0.011 0.000 1.050 75 K CA 1.182 57.478 56.287 0.015 0.000 0.945 75 K CB -0.042 32.464 32.500 0.010 0.000 0.732 75 K HN 0.416 nan 8.250 nan 0.000 0.451 76 N N -0.328 118.376 118.700 0.008 0.000 2.428 76 N HA 0.107 4.847 4.740 -0.000 0.000 0.181 76 N C -0.018 175.496 175.510 0.007 0.000 1.028 76 N CA 0.501 53.554 53.050 0.005 0.000 0.877 76 N CB 0.776 39.263 38.487 -0.000 0.000 1.064 76 N HN 0.014 nan 8.380 nan 0.000 0.434 77 L N 0.443 121.672 121.223 0.010 0.000 2.705 77 L HA 0.134 4.474 4.340 -0.000 0.000 0.260 77 L C 0.122 177.002 176.870 0.017 0.000 0.921 77 L CA 0.063 54.911 54.840 0.013 0.000 0.948 77 L CB 1.762 43.827 42.059 0.010 0.000 1.427 77 L HN 0.133 nan 8.230 nan 0.000 0.432 78 T N 1.747 116.319 114.554 0.031 0.000 3.026 78 T HA 0.378 4.727 4.350 -0.000 0.000 0.245 78 T C 0.373 175.097 174.700 0.041 0.000 1.004 78 T CA 0.027 62.158 62.100 0.051 0.000 1.069 78 T CB 0.867 69.795 68.868 0.100 0.000 1.005 78 T HN 0.385 nan 8.240 nan 0.000 0.472 79 I N 0.565 121.145 120.570 0.017 0.000 2.753 79 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 79 I C -0.475 175.637 176.117 -0.009 0.000 1.425 79 I CA -1.029 60.249 61.300 -0.037 0.000 1.039 79 I CB 1.906 39.813 38.000 -0.155 0.000 1.349 79 I HN 0.390 nan 8.210 nan 0.000 0.430 80 C N 3.092 122.400 119.300 0.013 0.000 3.882 80 C HA 0.663 5.123 4.460 -0.000 0.000 0.340 80 C C 0.655 175.714 174.990 0.114 0.000 1.563 80 C CA 0.043 59.134 59.018 0.123 0.000 1.870 80 C CB -1.178 26.681 27.740 0.198 0.000 2.795 80 C HN 1.438 nan 8.230 nan 0.000 0.692 81 S N 0.886 116.556 115.700 -0.050 0.000 3.493 81 S HA -0.145 4.324 4.470 -0.000 0.000 0.825 81 S C 0.076 174.559 174.600 -0.195 0.000 1.181 81 S CA 0.186 58.297 58.200 -0.148 0.000 1.045 81 S CB -0.648 62.444 63.200 -0.181 0.000 0.630 81 S HN 0.683 nan 8.310 nan 0.000 0.345 82 R N 1.513 121.881 120.500 -0.221 0.000 2.343 82 R HA 0.244 4.584 4.340 -0.000 0.000 0.202 82 R C 2.230 178.290 176.300 -0.400 0.000 1.023 82 R CA 0.916 56.858 56.100 -0.263 0.000 1.084 82 R CB -1.638 28.548 30.300 -0.190 0.000 0.956 82 R HN 0.896 nan 8.270 nan 0.000 0.478 83 A N 0.286 122.757 122.820 -0.581 0.000 2.119 83 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 83 A C 0.259 177.243 177.584 -1.000 0.000 1.153 83 A CA 0.852 52.371 52.037 -0.864 0.000 0.692 83 A CB -0.020 18.277 19.000 -1.172 0.000 0.799 83 A HN 0.122 nan 8.150 nan 0.000 0.458 84 F N -3.420 116.438 119.950 -0.153 0.000 2.691 84 F HA 0.705 5.232 4.527 -0.000 0.000 0.334 84 F C -0.384 175.287 175.800 -0.214 0.000 1.107 84 F CA -1.998 55.937 58.000 -0.108 0.000 0.991 84 F CB 0.469 39.467 39.000 -0.003 0.000 1.400 84 F HN -0.092 nan 8.300 nan 0.000 0.503 85 F N 0.367 120.435 119.950 0.197 0.000 2.432 85 F HA 0.614 5.141 4.527 -0.000 0.000 0.329 85 F C 0.348 176.201 175.800 0.088 0.000 1.076 85 F CA -0.537 57.523 58.000 0.099 0.000 1.018 85 F CB 1.902 40.943 39.000 0.069 0.000 1.201 85 F HN 0.426 nan 8.300 nan 0.000 0.489 86 S N 0.339 116.184 115.700 0.242 0.000 2.566 86 S HA 0.509 4.979 4.470 -0.000 0.000 0.298 86 S C 0.207 174.884 174.600 0.129 0.000 1.083 86 S CA -0.788 57.499 58.200 0.145 0.000 0.978 86 S CB 1.589 64.839 63.200 0.082 0.000 1.073 86 S HN 0.348 nan 8.310 nan 0.000 0.491 87 V N 1.944 121.904 119.914 0.077 0.000 2.295 87 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 87 V C -0.817 175.301 176.094 0.039 0.000 1.049 87 V CA 1.798 64.127 62.300 0.049 0.000 1.024 87 V CB -1.718 30.119 31.823 0.024 0.000 0.648 87 V HN 0.761 nan 8.190 nan 0.000 0.447 88 P HA -0.087 nan 4.420 nan 0.000 0.221 88 P C 1.768 179.076 177.300 0.013 0.000 1.150 88 P CA 0.709 63.810 63.100 0.003 0.000 0.800 88 P CB -0.019 31.669 31.700 -0.021 0.000 0.787 89 L N 0.479 121.722 121.223 0.033 0.000 1.970 89 L HA -0.092 4.247 4.340 -0.000 0.000 0.212 89 L C 2.306 179.210 176.870 0.057 0.000 1.071 89 L CA 2.599 57.464 54.840 0.042 0.000 0.751 89 L CB -1.721 40.374 42.059 0.060 0.000 0.889 89 L HN 0.004 nan 8.230 nan 0.000 0.432 90 G N -0.524 108.322 108.800 0.077 0.000 2.450 90 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 90 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 90 G C 1.639 176.576 174.900 0.061 0.000 1.130 90 G CA 1.187 46.331 45.100 0.074 0.000 0.760 90 G HN 0.521 nan 8.290 nan 0.000 0.557 91 I N -0.083 120.515 120.570 0.047 0.000 2.315 91 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 91 I C 2.878 179.034 176.117 0.066 0.000 1.117 91 I CA 0.504 61.832 61.300 0.046 0.000 1.404 91 I CB -0.358 37.651 38.000 0.015 0.000 1.071 91 I HN 0.313 nan 8.210 nan 0.000 0.419 92 C N 1.436 120.761 119.300 0.042 0.000 2.436 92 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 92 C C 2.713 177.772 174.990 0.115 0.000 1.241 92 C CA 1.351 60.404 59.018 0.057 0.000 1.721 92 C CB -0.898 26.852 27.740 0.017 0.000 2.043 92 C HN 0.470 nan 8.230 nan 0.000 0.472 93 E N -0.140 120.112 120.200 0.085 0.000 2.070 93 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 93 E C 2.451 179.104 176.600 0.089 0.000 1.004 93 E CA 1.532 57.981 56.400 0.081 0.000 0.805 93 E CB -0.342 29.400 29.700 0.070 0.000 0.744 93 E HN 0.593 nan 8.360 nan 0.000 0.451 94 R N -0.142 120.413 120.500 0.091 0.000 2.083 94 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 94 R C 2.339 178.694 176.300 0.092 0.000 1.137 94 R CA 1.548 57.695 56.100 0.079 0.000 0.951 94 R CB -0.359 29.984 30.300 0.071 0.000 0.851 94 R HN 0.232 nan 8.270 nan 0.000 0.434 95 Y N 1.054 121.361 120.300 0.011 0.000 2.097 95 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 95 Y C 2.011 177.919 175.900 0.014 0.000 1.152 95 Y CA 2.000 60.105 58.100 0.007 0.000 1.136 95 Y CB -0.403 38.057 38.460 -0.001 0.000 0.975 95 Y HN 0.055 nan 8.280 nan 0.000 0.498 96 L N -0.561 120.751 121.223 0.147 0.000 1.994 96 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 96 L C 2.699 179.573 176.870 0.007 0.000 1.071 96 L CA 2.236 57.115 54.840 0.066 0.000 0.745 96 L CB -1.034 41.086 42.059 0.103 0.000 0.892 96 L HN 0.460 nan 8.230 nan 0.000 0.431 97 T N -2.800 111.776 114.554 0.037 0.000 2.665 97 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 97 T C 1.708 176.416 174.700 0.013 0.000 1.035 97 T CA 1.720 63.853 62.100 0.055 0.000 1.151 97 T CB -0.554 68.350 68.868 0.059 0.000 0.862 97 T HN 0.240 nan 8.240 nan 0.000 0.438 98 N N 1.192 119.867 118.700 -0.041 0.000 2.188 98 N HA 0.085 4.825 4.740 -0.000 0.000 0.184 98 N C 1.935 177.372 175.510 -0.121 0.000 1.018 98 N CA 0.686 53.688 53.050 -0.079 0.000 0.858 98 N CB -0.565 37.869 38.487 -0.088 0.000 0.989 98 N HN 0.365 nan 8.380 nan 0.000 0.426 99 L N 0.382 121.491 121.223 -0.191 0.000 2.046 99 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 99 L C 1.520 178.355 176.870 -0.058 0.000 1.077 99 L CA 1.257 55.978 54.840 -0.198 0.000 0.747 99 L CB -0.043 41.838 42.059 -0.297 0.000 0.896 99 L HN 0.150 nan 8.230 nan 0.000 0.432 100 L N -1.341 119.891 121.223 0.015 0.000 2.616 100 L HA 0.244 4.583 4.340 -0.000 0.000 0.229 100 L C 1.059 177.996 176.870 0.110 0.000 1.110 100 L CA 0.504 55.423 54.840 0.131 0.000 0.884 100 L CB 0.149 42.328 42.059 0.200 0.000 1.115 100 L HN 0.435 nan 8.230 nan 0.000 0.481 101 G N 0.079 108.882 108.800 0.004 0.000 2.248 101 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.263 101 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.263 101 G C -0.502 174.199 174.900 -0.333 0.000 1.082 101 G CA -0.249 44.761 45.100 -0.150 0.000 0.863 101 G HN 0.259 nan 8.290 nan 0.000 0.495 102 Y N -1.074 119.212 120.300 -0.023 0.000 2.570 102 Y HA 0.487 5.037 4.550 -0.000 0.000 0.345 102 Y C 1.148 177.041 175.900 -0.012 0.000 1.014 102 Y CA -0.861 57.228 58.100 -0.019 0.000 1.063 102 Y CB 1.381 39.826 38.460 -0.025 0.000 1.272 102 Y HN 0.036 nan 8.280 nan 0.000 0.477 103 D N 0.723 121.213 120.400 0.150 0.000 2.144 103 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 103 D C -0.121 176.230 176.300 0.085 0.000 0.978 103 D CA 1.644 55.697 54.000 0.087 0.000 0.833 103 D CB 0.299 41.143 40.800 0.074 0.000 0.961 103 D HN 0.427 nan 8.370 nan 0.000 0.470 104 K N -0.733 119.726 120.400 0.097 0.000 2.536 104 K HA 0.573 4.893 4.320 -0.000 0.000 0.269 104 K C -1.530 175.097 176.600 0.044 0.000 0.965 104 K CA -0.735 55.592 56.287 0.067 0.000 0.860 104 K CB 3.671 36.207 32.500 0.060 0.000 1.423 104 K HN -0.216 nan 8.250 nan 0.000 0.438 105 V N 2.383 122.317 119.914 0.034 0.000 2.925 105 V HA 0.507 4.627 4.120 -0.000 0.000 0.311 105 V C -1.899 174.205 176.094 0.016 0.000 1.104 105 V CA -0.887 61.419 62.300 0.009 0.000 0.954 105 V CB 2.033 33.865 31.823 0.016 0.000 1.022 105 V HN 0.552 nan 8.190 nan 0.000 0.427 106 L N 7.122 128.342 121.223 -0.004 0.000 2.342 106 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 106 L C -0.747 176.118 176.870 -0.008 0.000 0.997 106 L CA -0.412 54.432 54.840 0.007 0.000 0.838 106 L CB 1.651 43.711 42.059 0.001 0.000 1.224 106 L HN 0.682 nan 8.230 nan 0.000 0.416 107 M N 5.599 125.205 119.600 0.011 0.000 2.216 107 M HA 0.462 4.942 4.480 -0.000 0.000 0.356 107 M C -0.027 176.282 176.300 0.014 0.000 1.205 107 M CA 0.006 55.312 55.300 0.010 0.000 1.122 107 M CB 1.476 34.089 32.600 0.021 0.000 1.571 107 M HN 0.501 nan 8.290 nan 0.000 0.464 108 M N 1.637 121.243 119.600 0.010 0.000 2.907 108 M HA 0.394 4.874 4.480 -0.000 0.000 0.282 108 M C 0.693 177.023 176.300 0.050 0.000 1.259 108 M CA -0.519 54.793 55.300 0.020 0.000 0.753 108 M CB 1.333 33.914 32.600 -0.031 0.000 1.744 108 M HN 0.508 nan 8.290 nan 0.000 0.434 109 N N 0.127 118.862 118.700 0.058 0.000 2.333 109 N HA 0.031 4.770 4.740 -0.000 0.000 0.183 109 N C 0.537 176.063 175.510 0.026 0.000 1.030 109 N CA 0.969 54.064 53.050 0.074 0.000 0.867 109 N CB 0.149 38.679 38.487 0.073 0.000 1.027 109 N HN 0.792 nan 8.380 nan 0.000 0.435 110 T N -2.887 111.664 114.554 -0.006 0.000 2.950 110 T HA 0.559 4.909 4.350 -0.000 0.000 0.288 110 T C 1.345 176.018 174.700 -0.045 0.000 1.035 110 T CA -0.510 61.574 62.100 -0.026 0.000 1.028 110 T CB 1.982 70.830 68.868 -0.033 0.000 1.109 110 T HN 0.083 nan 8.240 nan 0.000 0.514 111 G N 0.431 109.202 108.800 -0.048 0.000 2.446 111 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 111 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 111 G C 1.745 176.593 174.900 -0.088 0.000 1.168 111 G CA 0.831 45.892 45.100 -0.065 0.000 0.771 111 G HN 1.144 nan 8.290 nan 0.000 0.551 112 A N 0.593 123.367 122.820 -0.075 0.000 1.978 112 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 112 A C 2.163 179.681 177.584 -0.111 0.000 1.170 112 A CA 2.037 54.024 52.037 -0.084 0.000 0.636 112 A CB -0.375 18.594 19.000 -0.051 0.000 0.810 112 A HN 0.490 nan 8.150 nan 0.000 0.448 113 E N -0.519 119.625 120.200 -0.094 0.000 2.072 113 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 113 E C 2.361 178.862 176.600 -0.164 0.000 0.982 113 E CA 0.782 57.117 56.400 -0.108 0.000 0.803 113 E CB -0.243 29.416 29.700 -0.070 0.000 0.755 113 E HN 0.627 nan 8.360 nan 0.000 0.453 114 A N 1.805 124.533 122.820 -0.153 0.000 1.877 114 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 114 A C 1.865 179.290 177.584 -0.265 0.000 1.186 114 A CA 1.575 53.504 52.037 -0.179 0.000 0.620 114 A CB -0.578 18.340 19.000 -0.137 0.000 0.822 114 A HN 0.155 nan 8.150 nan 0.000 0.443 115 N N 0.226 118.738 118.700 -0.313 0.000 2.036 115 N HA -0.162 4.578 4.740 -0.000 0.000 0.195 115 N C 1.588 176.524 175.510 -0.957 0.000 1.037 115 N CA 1.651 54.341 53.050 -0.600 0.000 0.855 115 N CB -0.447 37.750 38.487 -0.484 0.000 1.033 115 N HN 0.486 nan 8.380 nan 0.000 0.423 116 E N 0.190 120.065 120.200 -0.542 0.000 2.106 116 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 116 E C 1.890 178.369 176.600 -0.200 0.000 0.984 116 E CA 0.874 57.095 56.400 -0.298 0.000 0.806 116 E CB -0.568 29.079 29.700 -0.089 0.000 0.750 116 E HN 0.393 nan 8.360 nan 0.000 0.458 117 T N 1.301 115.697 114.554 -0.263 0.000 2.737 117 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 117 T C 1.976 176.585 174.700 -0.151 0.000 1.038 117 T CA 1.497 63.439 62.100 -0.262 0.000 1.144 117 T CB -0.220 68.440 68.868 -0.346 0.000 0.866 117 T HN 0.277 nan 8.240 nan 0.000 0.434 118 A N 0.502 123.205 122.820 -0.196 0.000 1.908 118 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 118 A C 2.039 179.656 177.584 0.055 0.000 1.181 118 A CA 1.421 53.395 52.037 -0.106 0.000 0.627 118 A CB -1.119 17.796 19.000 -0.141 0.000 0.818 118 A HN 0.703 nan 8.150 nan 0.000 0.445 119 Y N 0.070 120.387 120.300 0.029 0.000 2.114 119 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 119 Y C 2.584 178.499 175.900 0.026 0.000 1.143 119 Y CA 1.358 59.489 58.100 0.052 0.000 1.135 119 Y CB -0.223 38.320 38.460 0.138 0.000 0.980 119 Y HN 0.253 nan 8.280 nan 0.000 0.499 120 K N -0.037 120.484 120.400 0.201 0.000 2.097 120 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 120 K C 1.956 178.636 176.600 0.134 0.000 1.049 120 K CA 1.262 57.644 56.287 0.159 0.000 0.933 120 K CB -0.404 32.200 32.500 0.173 0.000 0.717 120 K HN 0.190 nan 8.250 nan 0.000 0.442 121 L N 1.361 122.649 121.223 0.108 0.000 2.017 121 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 121 L C 2.164 179.106 176.870 0.119 0.000 1.073 121 L CA 1.766 56.667 54.840 0.102 0.000 0.745 121 L CB -0.608 41.478 42.059 0.045 0.000 0.894 121 L HN 0.171 nan 8.230 nan 0.000 0.432 122 C N -0.268 119.086 119.300 0.090 0.000 2.432 122 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 122 C C 2.816 177.866 174.990 0.100 0.000 1.249 122 C CA 0.871 59.942 59.018 0.090 0.000 1.725 122 C CB -1.034 26.745 27.740 0.064 0.000 2.028 122 C HN 0.510 nan 8.230 nan 0.000 0.477 123 R N 0.864 121.360 120.500 -0.006 0.000 2.066 123 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 123 R C 2.221 178.326 176.300 -0.325 0.000 1.131 123 R CA 1.430 57.390 56.100 -0.234 0.000 0.955 123 R CB -0.355 29.843 30.300 -0.170 0.000 0.851 123 R HN 0.397 nan 8.270 nan 0.000 0.432 124 K N 0.160 120.564 120.400 0.006 0.000 2.097 124 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 124 K C 1.672 178.342 176.600 0.117 0.000 1.049 124 K CA 1.299 57.664 56.287 0.130 0.000 0.933 124 K CB -0.332 32.274 32.500 0.177 0.000 0.717 124 K HN 0.241 nan 8.250 nan 0.000 0.442 125 W N 0.450 121.724 121.300 -0.042 0.000 2.358 125 W HA -0.032 4.628 4.660 -0.000 0.000 0.303 125 W C 1.781 178.263 176.519 -0.062 0.000 1.208 125 W CA 2.060 59.389 57.345 -0.026 0.000 1.274 125 W CB -0.690 28.762 29.460 -0.013 0.000 1.138 125 W HN 0.138 nan 8.180 nan 0.000 0.515 126 G N -0.187 108.615 108.800 0.004 0.000 2.459 126 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.217 126 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.217 126 G C 1.177 175.901 174.900 -0.294 0.000 1.183 126 G CA 1.494 46.453 45.100 -0.234 0.000 0.776 126 G HN 0.337 nan 8.290 nan 0.000 0.552 127 Y N 0.970 121.228 120.300 -0.070 0.000 2.114 127 Y HA -0.012 4.537 4.550 -0.000 0.000 0.284 127 Y C 2.866 178.688 175.900 -0.130 0.000 1.143 127 Y CA 1.136 59.188 58.100 -0.080 0.000 1.135 127 Y CB -0.781 37.659 38.460 -0.032 0.000 0.980 127 Y HN 0.282 nan 8.280 nan 0.000 0.499 128 E N -0.496 119.706 120.200 0.004 0.000 2.047 128 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 128 E C 2.208 178.688 176.600 -0.200 0.000 0.987 128 E CA 1.675 58.036 56.400 -0.066 0.000 0.799 128 E CB -0.164 29.522 29.700 -0.024 0.000 0.752 128 E HN 0.259 nan 8.360 nan 0.000 0.449 129 V N 0.724 120.366 119.914 -0.453 0.000 2.521 129 V HA -0.074 4.046 4.120 -0.000 0.000 0.239 129 V C 2.130 177.892 176.094 -0.552 0.000 1.053 129 V CA 1.015 62.968 62.300 -0.578 0.000 1.073 129 V CB -0.132 31.113 31.823 -0.963 0.000 0.746 129 V HN 0.053 nan 8.190 nan 0.000 0.476 130 K N 0.166 120.121 120.400 -0.742 0.000 2.486 130 K HA -0.055 4.265 4.320 -0.000 0.000 0.194 130 K C 0.154 176.623 176.600 -0.218 0.000 1.033 130 K CA 0.270 56.283 56.287 -0.457 0.000 1.004 130 K CB 0.189 32.412 32.500 -0.461 0.000 0.798 130 K HN 0.148 nan 8.250 nan 0.000 0.495 131 K N 0.301 120.594 120.400 -0.179 0.000 3.117 131 K HA -0.204 4.116 4.320 -0.000 0.000 0.269 131 K C -0.475 176.118 176.600 -0.011 0.000 1.098 131 K CA 0.707 56.953 56.287 -0.069 0.000 0.785 131 K CB -2.627 29.834 32.500 -0.064 0.000 1.242 131 K HN 0.309 nan 8.250 nan 0.000 0.491 132 I N 1.932 122.514 120.570 0.021 0.000 2.648 132 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 132 I C -1.458 174.771 176.117 0.185 0.000 1.153 132 I CA -1.652 59.706 61.300 0.096 0.000 1.426 132 I CB 0.222 38.272 38.000 0.084 0.000 1.381 132 I HN -0.092 nan 8.210 nan 0.000 0.571 133 P HA -0.022 nan 4.420 nan 0.000 0.266 133 P C -0.437 176.864 177.300 0.002 0.000 1.195 133 P CA -0.147 62.978 63.100 0.041 0.000 0.768 133 P CB 0.329 32.041 31.700 0.020 0.000 0.838 134 E N 3.064 123.144 120.200 -0.199 0.000 2.653 134 E HA -0.173 4.177 4.350 -0.000 0.000 0.264 134 E C 0.687 177.134 176.600 -0.256 0.000 0.949 134 E CA 0.909 57.034 56.400 -0.459 0.000 0.953 134 E CB -0.136 29.377 29.700 -0.311 0.000 0.925 134 E HN 0.450 nan 8.360 nan 0.000 0.475 135 N N 1.229 119.745 118.700 -0.305 0.000 2.900 135 N HA -0.218 4.522 4.740 -0.000 0.000 0.240 135 N C 0.591 176.182 175.510 0.134 0.000 0.953 135 N CA 1.273 54.323 53.050 0.001 0.000 0.950 135 N CB -0.564 37.905 38.487 -0.030 0.000 1.102 135 N HN 0.428 nan 8.380 nan 0.000 0.593 136 M N -0.553 119.185 119.600 0.230 0.000 2.414 136 M HA 0.259 4.739 4.480 -0.000 0.000 0.251 136 M C 0.863 177.238 176.300 0.125 0.000 1.116 136 M CA 0.111 55.505 55.300 0.157 0.000 1.056 136 M CB -0.222 32.446 32.600 0.113 0.000 1.388 136 M HN 0.164 nan 8.290 nan 0.000 0.487 137 A N 2.186 125.099 122.820 0.156 0.000 2.546 137 A HA 0.143 4.463 4.320 -0.000 0.000 0.243 137 A C 0.342 177.850 177.584 -0.127 0.000 1.063 137 A CA 0.409 52.378 52.037 -0.112 0.000 0.757 137 A CB 0.015 18.709 19.000 -0.510 0.000 0.991 137 A HN 0.332 nan 8.150 nan 0.000 0.503 138 K N 2.697 123.027 120.400 -0.117 0.000 2.259 138 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 138 K C -1.368 175.143 176.600 -0.148 0.000 0.936 138 K CA -0.502 55.697 56.287 -0.146 0.000 0.810 138 K CB 1.011 33.469 32.500 -0.070 0.000 1.143 138 K HN 0.693 nan 8.250 nan 0.000 0.427 139 I N 3.794 124.216 120.570 -0.246 0.000 2.406 139 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 139 I C -0.451 175.698 176.117 0.054 0.000 0.999 139 I CA -1.226 59.998 61.300 -0.127 0.000 1.124 139 I CB 2.021 39.851 38.000 -0.282 0.000 1.289 139 I HN 0.227 nan 8.210 nan 0.000 0.441 140 V N 7.198 127.214 119.914 0.170 0.000 2.439 140 V HA 0.443 4.563 4.120 -0.000 0.000 0.282 140 V C 0.174 176.517 176.094 0.415 0.000 1.039 140 V CA -0.437 62.029 62.300 0.278 0.000 0.913 140 V CB 1.800 33.764 31.823 0.235 0.000 0.983 140 V HN 0.437 nan 8.190 nan 0.000 0.460 141 V N 3.166 123.285 119.914 0.341 0.000 3.126 141 V HA 0.484 4.603 4.120 -0.000 0.000 0.314 141 V C -0.258 176.027 176.094 0.318 0.000 1.138 141 V CA -0.567 61.892 62.300 0.264 0.000 1.034 141 V CB 2.545 34.466 31.823 0.162 0.000 1.075 141 V HN 0.962 nan 8.190 nan 0.000 0.442 142 C N 1.776 121.234 119.300 0.263 0.000 2.370 142 C HA 0.469 4.929 4.460 -0.000 0.000 0.354 142 C C 0.721 175.804 174.990 0.155 0.000 1.218 142 C CA -0.981 58.205 59.018 0.280 0.000 2.154 142 C CB 0.575 28.549 27.740 0.391 0.000 2.391 142 C HN 0.854 nan 8.230 nan 0.000 0.540 174 S N 2.137 117.950 115.700 0.188 0.000 2.595 174 S HA 0.822 5.292 4.470 -0.000 0.000 0.281 174 S C -1.660 173.018 174.600 0.131 0.000 1.117 174 S CA -0.976 57.296 58.200 0.120 0.000 0.873 174 S CB 2.745 65.983 63.200 0.062 0.000 1.108 174 S HN 0.581 nan 8.310 nan 0.000 0.477 175 K N 1.050 121.508 120.400 0.096 0.000 2.208 175 K HA 0.809 5.129 4.320 -0.000 0.000 0.247 175 K C -1.433 175.219 176.600 0.087 0.000 0.953 175 K CA -0.935 55.414 56.287 0.104 0.000 0.837 175 K CB 2.091 34.636 32.500 0.074 0.000 1.131 175 K HN 0.477 nan 8.250 nan 0.000 0.431 176 V N 2.820 122.806 119.914 0.121 0.000 2.925 176 V HA 0.314 4.434 4.120 -0.000 0.000 0.311 176 V C -2.484 173.680 176.094 0.116 0.000 1.104 176 V CA -2.398 59.952 62.300 0.084 0.000 0.954 176 V CB 2.399 34.247 31.823 0.041 0.000 1.022 176 V HN 0.635 nan 8.190 nan 0.000 0.427 177 P HA 0.052 nan 4.420 nan 0.000 0.265 177 P C -1.025 176.358 177.300 0.138 0.000 1.193 177 P CA 0.208 63.360 63.100 0.086 0.000 0.765 177 P CB 0.112 31.830 31.700 0.030 0.000 0.823 178 Y N 2.784 123.098 120.300 0.023 0.000 2.457 178 Y HA 0.043 4.593 4.550 -0.000 0.000 0.341 178 Y C 1.280 177.050 175.900 -0.217 0.000 1.240 178 Y CA 0.855 58.951 58.100 -0.006 0.000 1.437 178 Y CB 0.077 38.529 38.460 -0.013 0.000 1.328 178 Y HN 0.524 nan 8.280 nan 0.000 0.588 179 D N 2.422 122.082 120.400 -1.234 0.000 2.870 179 D HA -0.236 4.404 4.640 -0.000 0.000 0.228 179 D C -1.531 174.395 176.300 -0.624 0.000 1.147 179 D CA 1.315 54.362 54.000 -1.589 0.000 0.757 179 D CB -1.304 38.950 40.800 -0.910 0.000 1.091 179 D HN 0.590 nan 8.370 nan 0.000 0.429 180 D N 0.228 120.458 120.400 -0.285 0.000 2.375 180 D HA 0.153 4.793 4.640 -0.000 0.000 0.259 180 D C 1.081 177.387 176.300 0.011 0.000 1.235 180 D CA -0.635 53.316 54.000 -0.081 0.000 0.924 180 D CB 0.494 41.260 40.800 -0.056 0.000 1.143 180 D HN 0.004 nan 8.370 nan 0.000 0.529 181 L N 2.750 123.996 121.223 0.038 0.000 2.156 181 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 181 L C 2.069 178.915 176.870 -0.041 0.000 1.095 181 L CA 1.470 56.320 54.840 0.017 0.000 0.770 181 L CB -0.388 41.692 42.059 0.034 0.000 0.914 181 L HN 0.485 nan 8.230 nan 0.000 0.439 182 E N -0.801 119.379 120.200 -0.034 0.000 2.028 182 E HA -0.197 4.152 4.350 -0.000 0.000 0.191 182 E C 2.207 178.767 176.600 -0.068 0.000 0.988 182 E CA 1.179 57.553 56.400 -0.043 0.000 0.799 182 E CB -0.115 29.567 29.700 -0.030 0.000 0.755 182 E HN 0.475 nan 8.360 nan 0.000 0.447 183 A N 1.472 124.252 122.820 -0.067 0.000 1.933 183 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 183 A C 2.145 179.646 177.584 -0.137 0.000 1.175 183 A CA 0.815 52.803 52.037 -0.081 0.000 0.628 183 A CB -0.577 18.391 19.000 -0.054 0.000 0.814 183 A HN 0.218 nan 8.150 nan 0.000 0.444 184 L N -0.629 120.488 121.223 -0.176 0.000 1.955 184 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 184 L C 2.646 179.339 176.870 -0.295 0.000 1.072 184 L CA 2.572 57.223 54.840 -0.315 0.000 0.755 184 L CB -0.586 41.252 42.059 -0.370 0.000 0.888 184 L HN 0.654 nan 8.230 nan 0.000 0.432 185 E N -0.099 119.967 120.200 -0.223 0.000 2.114 185 E HA -0.350 4.000 4.350 -0.000 0.000 0.199 185 E C 1.911 178.328 176.600 -0.305 0.000 1.008 185 E CA 1.995 58.252 56.400 -0.238 0.000 0.810 185 E CB -0.042 29.605 29.700 -0.089 0.000 0.739 185 E HN 0.402 nan 8.360 nan 0.000 0.456 186 E N 0.469 120.550 120.200 -0.198 0.000 2.058 186 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 186 E C 1.929 178.412 176.600 -0.195 0.000 0.997 186 E CA 1.575 57.876 56.400 -0.165 0.000 0.801 186 E CB -0.153 29.485 29.700 -0.104 0.000 0.746 186 E HN 0.248 nan 8.360 nan 0.000 0.450 187 E N -0.065 120.017 120.200 -0.198 0.000 2.106 187 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 187 E C 2.008 178.474 176.600 -0.223 0.000 0.984 187 E CA 0.781 57.077 56.400 -0.174 0.000 0.806 187 E CB -0.116 29.496 29.700 -0.147 0.000 0.750 187 E HN 0.377 nan 8.360 nan 0.000 0.458 188 L N 0.366 121.380 121.223 -0.348 0.000 2.552 188 L HA -0.005 4.334 4.340 -0.000 0.000 0.227 188 L C 2.123 178.650 176.870 -0.571 0.000 1.146 188 L CA 0.372 54.973 54.840 -0.399 0.000 0.858 188 L CB -0.191 41.619 42.059 -0.414 0.000 0.969 188 L HN -0.023 nan 8.230 nan 0.000 0.451 189 K N -0.011 120.035 120.400 -0.591 0.000 2.211 189 K HA -0.115 4.204 4.320 -0.000 0.000 0.203 189 K C 0.676 177.205 176.600 -0.118 0.000 1.050 189 K CA 0.401 56.463 56.287 -0.374 0.000 0.945 189 K CB -0.083 32.281 32.500 -0.226 0.000 0.732 189 K HN 0.168 nan 8.250 nan 0.000 0.451 190 D N 1.390 121.721 120.400 -0.116 0.000 2.434 190 D HA -0.027 4.613 4.640 -0.000 0.000 0.252 190 D C -1.568 174.723 176.300 -0.015 0.000 1.185 190 D CA -1.711 52.260 54.000 -0.049 0.000 0.886 190 D CB 1.257 42.027 40.800 -0.050 0.000 1.148 190 D HN 0.002 nan 8.370 nan 0.000 0.483 191 P HA -0.054 nan 4.420 nan 0.000 0.229 191 P C 0.318 177.633 177.300 0.026 0.000 1.160 191 P CA 0.386 63.506 63.100 0.033 0.000 0.777 191 P CB 0.423 32.141 31.700 0.030 0.000 0.814 192 N N -0.160 118.548 118.700 0.014 0.000 2.383 192 N HA 0.043 4.783 4.740 -0.000 0.000 0.192 192 N C 0.069 175.580 175.510 0.001 0.000 1.141 192 N CA 0.121 53.178 53.050 0.012 0.000 0.851 192 N CB 0.200 38.696 38.487 0.015 0.000 0.976 192 N HN 0.069 nan 8.380 nan 0.000 0.465 193 V N 2.000 121.922 119.914 0.012 0.000 2.408 193 V HA 0.018 4.138 4.120 -0.000 0.000 0.267 193 V C 1.577 177.716 176.094 0.075 0.000 1.047 193 V CA -0.479 61.832 62.300 0.019 0.000 0.937 193 V CB 0.838 32.664 31.823 0.004 0.000 0.999 193 V HN 0.415 nan 8.190 nan 0.000 0.472 194 C N 2.873 122.215 119.300 0.069 0.000 2.551 194 C HA 0.744 5.204 4.460 -0.000 0.000 0.277 194 C C 0.883 175.978 174.990 0.175 0.000 1.349 194 C CA 0.132 59.263 59.018 0.187 0.000 1.750 194 C CB -0.795 27.018 27.740 0.122 0.000 2.058 194 C HN 0.956 nan 8.230 nan 0.000 0.518 195 A N -0.367 122.517 122.820 0.106 0.000 2.594 195 A HA 0.632 4.952 4.320 -0.000 0.000 0.296 195 A C -1.630 176.077 177.584 0.206 0.000 1.061 195 A CA -0.183 51.922 52.037 0.114 0.000 0.689 195 A CB 0.579 19.620 19.000 0.069 0.000 1.280 195 A HN 0.476 nan 8.150 nan 0.000 0.406 196 F N 2.583 122.570 119.950 0.062 0.000 2.426 196 F HA 0.726 5.253 4.527 -0.000 0.000 0.348 196 F C -0.772 175.120 175.800 0.154 0.000 1.124 196 F CA -1.452 56.598 58.000 0.084 0.000 1.008 196 F CB 0.842 39.863 39.000 0.034 0.000 1.139 196 F HN 0.417 nan 8.300 nan 0.000 0.452 197 I N 7.603 128.029 120.570 -0.241 0.000 2.330 197 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 197 I C -0.929 174.897 176.117 -0.485 0.000 1.001 197 I CA -0.942 60.217 61.300 -0.235 0.000 1.193 197 I CB 1.494 39.524 38.000 0.050 0.000 1.345 197 I HN 0.385 nan 8.210 nan 0.000 0.461 198 V N 6.569 126.248 119.914 -0.393 0.000 2.841 198 V HA 0.392 4.511 4.120 -0.000 0.000 0.310 198 V C -0.742 175.374 176.094 0.037 0.000 1.090 198 V CA -0.416 61.751 62.300 -0.223 0.000 0.930 198 V CB 2.686 34.297 31.823 -0.353 0.000 1.014 198 V HN 0.770 nan 8.190 nan 0.000 0.425 199 E N 6.698 126.979 120.200 0.135 0.000 2.283 199 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 199 E C -2.031 174.733 176.600 0.274 0.000 1.027 199 E CA -1.683 54.800 56.400 0.139 0.000 0.843 199 E CB 1.363 31.099 29.700 0.061 0.000 1.062 199 E HN 0.493 nan 8.360 nan 0.000 0.401 200 P HA -0.066 nan 4.420 nan 0.000 0.222 200 P C -0.246 177.241 177.300 0.312 0.000 1.147 200 P CA 1.195 64.454 63.100 0.264 0.000 0.790 200 P CB 0.360 32.197 31.700 0.229 0.000 0.780 201 I N -1.161 119.546 120.570 0.228 0.000 2.610 201 I HA 0.162 4.332 4.170 -0.000 0.000 0.289 201 I C -0.334 175.792 176.117 0.014 0.000 1.163 201 I CA -0.792 60.604 61.300 0.160 0.000 1.044 201 I CB 2.572 40.650 38.000 0.130 0.000 1.251 201 I HN -0.326 nan 8.210 nan 0.000 0.424 202 Q N 3.896 123.592 119.800 -0.173 0.000 2.307 202 Q HA 0.195 4.535 4.340 -0.000 0.000 0.261 202 Q C 1.021 176.960 176.000 -0.101 0.000 1.051 202 Q CA -0.039 55.611 55.803 -0.255 0.000 0.911 202 Q CB 1.842 30.252 28.738 -0.547 0.000 1.227 202 Q HN 0.949 nan 8.270 nan 0.000 0.418 203 G N 2.837 111.612 108.800 -0.042 0.000 2.454 203 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.214 203 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.214 203 G C 0.904 175.812 174.900 0.014 0.000 1.217 203 G CA 0.249 45.353 45.100 0.007 0.000 0.799 203 G HN 0.496 nan 8.290 nan 0.000 0.538 204 E N 1.097 121.299 120.200 0.003 0.000 2.482 204 E HA 0.155 4.505 4.350 -0.000 0.000 0.196 204 E C 2.372 178.999 176.600 0.046 0.000 1.047 204 E CA 0.591 56.993 56.400 0.003 0.000 0.869 204 E CB -0.161 29.524 29.700 -0.026 0.000 0.836 204 E HN 0.380 nan 8.360 nan 0.000 0.520 205 A N 0.457 123.308 122.820 0.051 0.000 2.119 205 A HA 0.267 4.587 4.320 -0.000 0.000 0.216 205 A C 1.584 179.247 177.584 0.130 0.000 1.152 205 A CA 1.123 53.225 52.037 0.109 0.000 0.708 205 A CB 0.009 18.983 19.000 -0.044 0.000 0.805 205 A HN 0.275 nan 8.150 nan 0.000 0.460 206 G N -2.014 106.832 108.800 0.077 0.000 2.188 206 G HA2 0.110 4.070 3.960 -0.000 0.000 0.112 206 G HA3 0.110 4.070 3.960 -0.000 0.000 0.112 206 G C 0.319 175.239 174.900 0.034 0.000 1.048 206 G CA -0.204 44.938 45.100 0.071 0.000 0.720 206 G HN 1.273 nan 8.290 nan 0.000 0.487 207 V N 0.161 120.088 119.914 0.021 0.000 5.949 207 V HA -0.241 3.878 4.120 -0.000 0.000 0.287 207 V C 0.817 176.918 176.094 0.011 0.000 0.603 207 V CA 1.025 63.336 62.300 0.018 0.000 0.608 207 V CB -1.608 30.236 31.823 0.035 0.000 0.259 207 V HN 0.703 nan 8.190 nan 0.000 0.742 208 I N 1.528 122.085 120.570 -0.022 0.000 2.347 208 I HA 0.206 4.376 4.170 -0.000 0.000 0.294 208 I C 0.598 176.757 176.117 0.071 0.000 1.090 208 I CA 0.001 61.298 61.300 -0.004 0.000 1.314 208 I CB 0.673 38.628 38.000 -0.074 0.000 1.423 208 I HN 0.176 nan 8.210 nan 0.000 0.503 209 V N 9.587 129.563 119.914 0.104 0.000 2.555 209 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 209 V C -1.568 174.638 176.094 0.187 0.000 1.044 209 V CA -1.038 61.355 62.300 0.155 0.000 1.026 209 V CB 0.672 32.560 31.823 0.108 0.000 0.981 209 V HN 0.629 nan 8.190 nan 0.000 0.480 210 P HA 0.268 nan 4.420 nan 0.000 0.279 210 P C -0.256 177.074 177.300 0.050 0.000 1.252 210 P CA -0.431 62.703 63.100 0.057 0.000 0.811 210 P CB 0.974 32.638 31.700 -0.061 0.000 1.035 211 S N 0.661 116.352 115.700 -0.016 0.000 2.563 211 S HA 0.029 4.499 4.470 -0.000 0.000 0.284 211 S C 0.202 174.867 174.600 0.108 0.000 1.331 211 S CA -0.467 57.759 58.200 0.043 0.000 1.047 211 S CB -0.397 62.809 63.200 0.010 0.000 0.859 211 S HN 0.370 nan 8.310 nan 0.000 0.514 212 D N 1.958 122.455 120.400 0.161 0.000 2.370 212 D HA 0.069 4.709 4.640 -0.000 0.000 0.235 212 D C 1.021 177.410 176.300 0.148 0.000 1.228 212 D CA 0.559 54.701 54.000 0.237 0.000 0.884 212 D CB -0.095 40.829 40.800 0.206 0.000 1.201 212 D HN 0.711 nan 8.370 nan 0.000 0.456 213 N N -0.665 118.122 118.700 0.146 0.000 2.961 213 N HA -0.316 4.424 4.740 -0.000 0.000 0.223 213 N C 1.000 176.544 175.510 0.056 0.000 0.866 213 N CA 1.176 54.279 53.050 0.087 0.000 1.030 213 N CB -1.449 37.085 38.487 0.078 0.000 1.037 213 N HN 0.560 nan 8.380 nan 0.000 0.608 214 Y N 1.858 122.096 120.300 -0.103 0.000 2.114 214 Y HA 0.028 4.578 4.550 -0.000 0.000 0.284 214 Y C 2.401 178.201 175.900 -0.166 0.000 1.143 214 Y CA 1.982 59.989 58.100 -0.156 0.000 1.135 214 Y CB -0.679 37.649 38.460 -0.220 0.000 0.980 214 Y HN 0.206 nan 8.280 nan 0.000 0.499 215 L N -0.028 120.970 121.223 -0.376 0.000 2.141 215 L HA -0.207 4.132 4.340 -0.000 0.000 0.209 215 L C 2.509 179.263 176.870 -0.193 0.000 1.094 215 L CA 1.605 56.211 54.840 -0.390 0.000 0.763 215 L CB -0.598 41.280 42.059 -0.301 0.000 0.908 215 L HN 0.249 nan 8.230 nan 0.000 0.437 216 Q N 0.431 120.181 119.800 -0.084 0.000 2.124 216 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 216 Q C 2.103 178.104 176.000 0.000 0.000 0.977 216 Q CA 1.861 57.668 55.803 0.007 0.000 0.850 216 Q CB -0.413 28.346 28.738 0.036 0.000 0.901 216 Q HN 0.391 nan 8.270 nan 0.000 0.429 217 G N -0.682 108.066 108.800 -0.087 0.000 2.408 217 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 217 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 217 G C 1.423 176.200 174.900 -0.205 0.000 1.150 217 G CA 0.844 45.884 45.100 -0.100 0.000 0.776 217 G HN 0.291 nan 8.290 nan 0.000 0.542 218 V N 0.043 119.711 119.914 -0.409 0.000 2.287 218 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 218 V C 2.279 178.061 176.094 -0.520 0.000 1.053 218 V CA 1.965 63.928 62.300 -0.563 0.000 1.027 218 V CB -0.741 30.570 31.823 -0.854 0.000 0.646 218 V HN 0.501 nan 8.190 nan 0.000 0.447 219 Y N 1.417 121.390 120.300 -0.546 0.000 2.128 219 Y HA -0.276 4.273 4.550 -0.000 0.000 0.284 219 Y C 2.426 178.276 175.900 -0.084 0.000 1.154 219 Y CA 2.217 60.190 58.100 -0.211 0.000 1.149 219 Y CB -0.370 38.111 38.460 0.036 0.000 0.976 219 Y HN 0.323 nan 8.280 nan 0.000 0.505 220 D N 0.266 120.678 120.400 0.019 0.000 2.097 220 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 220 D C 2.290 178.535 176.300 -0.093 0.000 0.989 220 D CA 1.994 55.978 54.000 -0.027 0.000 0.827 220 D CB -0.353 40.479 40.800 0.053 0.000 0.966 220 D HN 0.477 nan 8.370 nan 0.000 0.456 221 I N 0.358 120.881 120.570 -0.078 0.000 2.353 221 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 221 I C 2.456 178.596 176.117 0.039 0.000 1.119 221 I CA 0.462 61.768 61.300 0.010 0.000 1.417 221 I CB -0.079 37.902 38.000 -0.032 0.000 1.078 221 I HN 0.046 nan 8.210 nan 0.000 0.421 222 C N 0.682 119.930 119.300 -0.086 0.000 2.429 222 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 222 C C 2.861 177.824 174.990 -0.045 0.000 1.262 222 C CA 1.031 60.025 59.018 -0.040 0.000 1.733 222 C CB -0.846 26.864 27.740 -0.050 0.000 2.010 222 C HN 0.447 nan 8.230 nan 0.000 0.483 223 K N 1.058 121.349 120.400 -0.181 0.000 2.002 223 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 223 K C 2.091 178.627 176.600 -0.107 0.000 1.048 223 K CA 1.488 57.663 56.287 -0.186 0.000 0.930 223 K CB -0.155 32.135 32.500 -0.349 0.000 0.714 223 K HN 0.423 nan 8.250 nan 0.000 0.438 224 K N -0.595 119.725 120.400 -0.133 0.000 2.103 224 K HA -0.181 4.138 4.320 -0.000 0.000 0.207 224 K C 1.542 177.932 176.600 -0.349 0.000 1.048 224 K CA 1.658 57.794 56.287 -0.252 0.000 0.930 224 K CB -0.117 32.183 32.500 -0.334 0.000 0.716 224 K HN 0.301 nan 8.250 nan 0.000 0.444 225 Y N 0.245 120.525 120.300 -0.034 0.000 2.493 225 Y HA 0.093 4.643 4.550 -0.000 0.000 0.275 225 Y C 0.082 176.002 175.900 0.032 0.000 1.183 225 Y CA -0.586 57.508 58.100 -0.009 0.000 1.258 225 Y CB 0.006 38.452 38.460 -0.024 0.000 1.108 225 Y HN 0.119 nan 8.280 nan 0.000 0.521 226 N N 0.756 119.536 118.700 0.133 0.000 2.696 226 N HA -0.175 4.565 4.740 -0.000 0.000 0.256 226 N C -1.762 173.925 175.510 0.295 0.000 1.031 226 N CA 0.383 53.549 53.050 0.193 0.000 0.730 226 N CB -1.140 37.451 38.487 0.172 0.000 0.894 226 N HN 0.064 nan 8.380 nan 0.000 0.544 227 V N 2.065 122.096 119.914 0.195 0.000 2.656 227 V HA 0.422 4.542 4.120 -0.000 0.000 0.307 227 V C 0.588 176.698 176.094 0.027 0.000 1.051 227 V CA -0.938 61.460 62.300 0.164 0.000 0.893 227 V CB 1.985 33.891 31.823 0.137 0.000 0.999 227 V HN 0.231 nan 8.190 nan 0.000 0.426 228 L N 4.848 126.010 121.223 -0.102 0.000 2.418 228 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 228 L C -0.307 176.612 176.870 0.082 0.000 1.135 228 L CA 0.008 54.734 54.840 -0.190 0.000 0.870 228 L CB 0.118 41.941 42.059 -0.393 0.000 1.154 228 L HN 0.567 nan 8.230 nan 0.000 0.462 229 F N 5.869 125.778 119.950 -0.067 0.000 2.405 229 F HA 0.327 4.854 4.527 -0.000 0.000 0.358 229 F C -0.274 175.508 175.800 -0.030 0.000 1.151 229 F CA -1.026 56.980 58.000 0.010 0.000 1.161 229 F CB 0.449 39.478 39.000 0.047 0.000 1.245 229 F HN 0.004 nan 8.300 nan 0.000 0.545 230 V N 6.686 126.695 119.914 0.157 0.000 2.350 230 V HA 0.609 4.728 4.120 -0.000 0.000 0.276 230 V C 0.324 176.352 176.094 -0.110 0.000 1.028 230 V CA -0.823 61.427 62.300 -0.083 0.000 0.860 230 V CB 0.691 32.488 31.823 -0.043 0.000 0.990 230 V HN 0.920 nan 8.190 nan 0.000 0.453 231 A N 3.313 125.975 122.820 -0.262 0.000 2.276 231 A HA 0.490 4.810 4.320 -0.000 0.000 0.300 231 A C -0.059 177.460 177.584 -0.109 0.000 1.235 231 A CA -0.378 51.563 52.037 -0.159 0.000 0.867 231 A CB 0.342 19.206 19.000 -0.226 0.000 1.137 231 A HN 0.798 nan 8.150 nan 0.000 0.527 232 D N 2.540 122.910 120.400 -0.051 0.000 2.393 232 D HA 0.136 4.776 4.640 -0.000 0.000 0.232 232 D C 0.272 176.555 176.300 -0.028 0.000 1.192 232 D CA 0.165 54.138 54.000 -0.045 0.000 0.882 232 D CB 0.550 41.336 40.800 -0.024 0.000 1.038 232 D HN 0.532 nan 8.370 nan 0.000 0.499 233 E N 2.878 123.048 120.200 -0.050 0.000 2.569 233 E HA 0.049 4.399 4.350 -0.000 0.000 0.205 233 E C 1.571 178.152 176.600 -0.032 0.000 1.006 233 E CA -0.054 56.325 56.400 -0.036 0.000 0.985 233 E CB 0.962 30.626 29.700 -0.061 0.000 1.060 233 E HN 0.337 nan 8.360 nan 0.000 0.460 234 V N 1.203 121.098 119.914 -0.033 0.000 2.407 234 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 234 V C 2.171 178.261 176.094 -0.007 0.000 1.055 234 V CA 1.680 63.964 62.300 -0.027 0.000 1.049 234 V CB -0.146 31.656 31.823 -0.035 0.000 0.662 234 V HN 0.265 nan 8.190 nan 0.000 0.455 235 Q N -0.429 119.374 119.800 0.005 0.000 2.324 235 Q HA -0.001 4.338 4.340 -0.000 0.000 0.207 235 Q C 2.363 178.378 176.000 0.024 0.000 0.928 235 Q CA 1.584 57.402 55.803 0.024 0.000 0.890 235 Q CB -0.339 28.421 28.738 0.037 0.000 1.001 235 Q HN 0.803 nan 8.270 nan 0.000 0.517 236 T N -2.192 112.377 114.554 0.025 0.000 3.057 236 T HA 0.212 4.562 4.350 -0.000 0.000 0.254 236 T C 1.072 175.788 174.700 0.026 0.000 1.094 236 T CA 0.388 62.513 62.100 0.042 0.000 1.088 236 T CB 0.034 68.945 68.868 0.072 0.000 0.934 236 T HN 0.135 nan 8.240 nan 0.000 0.497 237 G N 1.123 109.921 108.800 -0.003 0.000 2.535 237 G HA2 0.507 4.467 3.960 -0.000 0.000 0.282 237 G HA3 0.507 4.467 3.960 -0.000 0.000 0.282 237 G C -0.165 174.718 174.900 -0.027 0.000 1.350 237 G CA -1.051 44.030 45.100 -0.032 0.000 1.039 237 G HN 0.665 nan 8.290 nan 0.000 0.509 238 L N -0.610 120.589 121.223 -0.040 0.000 3.601 238 L HA -0.252 4.088 4.340 -0.000 0.000 0.469 238 L C 1.657 178.515 176.870 -0.021 0.000 1.294 238 L CA 0.498 55.322 54.840 -0.026 0.000 0.829 238 L CB -1.852 40.197 42.059 -0.018 0.000 1.628 238 L HN 1.802 nan 8.230 nan 0.000 0.868 239 G N -0.726 108.062 108.800 -0.020 0.000 2.284 239 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.247 239 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.247 239 G C 0.862 175.763 174.900 0.001 0.000 1.012 239 G CA 0.751 45.845 45.100 -0.011 0.000 0.618 239 G HN 0.483 nan 8.290 nan 0.000 0.521 240 R N 1.523 122.024 120.500 0.002 0.000 2.103 240 R HA -0.079 4.261 4.340 -0.000 0.000 0.242 240 R C 2.666 178.990 176.300 0.040 0.000 1.142 240 R CA 3.107 59.211 56.100 0.006 0.000 0.960 240 R CB -1.070 29.233 30.300 0.007 0.000 0.858 240 R HN 0.845 nan 8.270 nan 0.000 0.439 241 T N -3.990 110.620 114.554 0.093 0.000 3.122 241 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 241 T C 1.033 175.885 174.700 0.253 0.000 1.067 241 T CA 0.292 62.495 62.100 0.171 0.000 0.966 241 T CB 0.339 69.356 68.868 0.249 0.000 1.002 241 T HN 0.445 nan 8.240 nan 0.000 0.542 242 G N 0.986 109.868 108.800 0.136 0.000 2.144 242 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 242 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 242 G C -0.194 174.719 174.900 0.021 0.000 0.988 242 G CA -0.128 45.032 45.100 0.100 0.000 0.659 242 G HN 0.632 nan 8.290 nan 0.000 0.522 243 K N -0.867 119.512 120.400 -0.035 0.000 2.533 243 K HA 0.544 4.864 4.320 -0.000 0.000 0.272 243 K C 1.217 177.767 176.600 -0.085 0.000 0.985 243 K CA -0.877 55.342 56.287 -0.113 0.000 0.876 243 K CB 1.112 33.413 32.500 -0.332 0.000 1.452 243 K HN -0.007 nan 8.250 nan 0.000 0.439 244 L N 0.422 121.611 121.223 -0.057 0.000 2.042 244 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 244 L C 0.496 177.239 176.870 -0.213 0.000 1.076 244 L CA 1.515 56.306 54.840 -0.081 0.000 0.749 244 L CB -0.041 42.033 42.059 0.024 0.000 0.893 244 L HN 0.284 nan 8.230 nan 0.000 0.432 245 L N -2.628 118.293 121.223 -0.503 0.000 2.386 245 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 245 L C 0.864 177.557 176.870 -0.295 0.000 0.993 245 L CA -0.682 53.904 54.840 -0.425 0.000 0.819 245 L CB 2.296 44.015 42.059 -0.566 0.000 1.294 245 L HN -0.038 nan 8.230 nan 0.000 0.414 246 C N 1.883 121.155 119.300 -0.046 0.000 2.413 246 C HA -0.139 4.321 4.460 -0.000 0.000 0.276 246 C C 2.510 177.663 174.990 0.273 0.000 1.248 246 C CA 1.118 60.250 59.018 0.191 0.000 1.742 246 C CB -0.160 27.730 27.740 0.250 0.000 2.017 246 C HN 0.724 nan 8.230 nan 0.000 0.481 247 V N 0.196 120.215 119.914 0.174 0.000 2.660 247 V HA -0.271 3.849 4.120 -0.000 0.000 0.257 247 V C 2.083 178.346 176.094 0.282 0.000 1.088 247 V CA 2.463 64.921 62.300 0.263 0.000 1.106 247 V CB -0.939 30.961 31.823 0.127 0.000 0.686 247 V HN 0.717 nan 8.190 nan 0.000 0.481 248 H N -1.822 117.272 119.070 0.040 0.000 2.456 248 H HA -0.132 4.424 4.556 -0.000 0.000 0.296 248 H C 2.214 177.478 175.328 -0.106 0.000 1.079 248 H CA 1.044 57.056 56.048 -0.060 0.000 1.322 248 H CB 0.021 29.698 29.762 -0.141 0.000 1.388 248 H HN 0.554 nan 8.280 nan 0.000 0.538 249 H N -0.296 118.799 119.070 0.041 0.000 2.422 249 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 249 H C 0.906 176.008 175.328 -0.376 0.000 1.098 249 H CA 1.300 57.201 56.048 -0.245 0.000 1.315 249 H CB -0.002 29.460 29.762 -0.500 0.000 1.382 249 H HN 0.558 nan 8.280 nan 0.000 0.523 250 Y N -0.156 120.258 120.300 0.190 0.000 2.467 250 Y HA 0.127 4.676 4.550 -0.000 0.000 0.250 250 Y C 0.517 176.454 175.900 0.062 0.000 1.155 250 Y CA -0.546 57.627 58.100 0.122 0.000 1.249 250 Y CB 0.332 38.871 38.460 0.132 0.000 1.146 250 Y HN -0.010 nan 8.280 nan 0.000 0.524 251 N N 0.929 119.718 118.700 0.149 0.000 2.705 251 N HA -0.154 4.586 4.740 -0.000 0.000 0.255 251 N C -1.238 174.285 175.510 0.021 0.000 1.008 251 N CA 0.667 53.750 53.050 0.054 0.000 0.742 251 N CB -1.291 37.196 38.487 0.000 0.000 0.906 251 N HN 0.062 nan 8.380 nan 0.000 0.541 252 V N 0.233 120.195 119.914 0.081 0.000 2.540 252 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 252 V C 0.429 176.551 176.094 0.047 0.000 1.035 252 V CA -0.827 61.474 62.300 0.002 0.000 0.873 252 V CB 2.426 34.336 31.823 0.145 0.000 0.992 252 V HN 0.126 nan 8.190 nan 0.000 0.428 253 K N 6.470 126.854 120.400 -0.026 0.000 2.299 253 K HA 0.517 4.837 4.320 -0.000 0.000 0.268 253 K C -2.640 174.025 176.600 0.109 0.000 1.075 253 K CA -1.650 54.663 56.287 0.043 0.000 0.936 253 K CB 1.063 33.555 32.500 -0.013 0.000 1.228 253 K HN 0.367 nan 8.250 nan 0.000 0.454 254 P HA 0.056 nan 4.420 nan 0.000 0.272 254 P C -0.180 177.084 177.300 -0.060 0.000 1.230 254 P CA -0.307 62.499 63.100 -0.490 0.000 0.788 254 P CB 0.746 31.913 31.700 -0.889 0.000 0.949 255 D N -0.484 119.864 120.400 -0.087 0.000 2.144 255 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 255 D C 0.451 176.713 176.300 -0.064 0.000 0.978 255 D CA 1.480 55.478 54.000 -0.003 0.000 0.833 255 D CB 0.171 40.919 40.800 -0.086 0.000 0.961 255 D HN 0.071 nan 8.370 nan 0.000 0.470 256 V N 0.581 120.365 119.914 -0.217 0.000 2.925 256 V HA 0.397 4.517 4.120 -0.000 0.000 0.311 256 V C -0.797 175.072 176.094 -0.374 0.000 1.104 256 V CA -0.815 61.303 62.300 -0.304 0.000 0.954 256 V CB 2.864 34.557 31.823 -0.217 0.000 1.022 256 V HN -0.202 nan 8.190 nan 0.000 0.427 257 I N 3.666 123.972 120.570 -0.439 0.000 2.499 257 I HA 0.505 4.675 4.170 -0.000 0.000 0.288 257 I C -0.705 175.259 176.117 -0.254 0.000 1.048 257 I CA -0.033 61.049 61.300 -0.364 0.000 1.062 257 I CB 1.898 39.617 38.000 -0.468 0.000 1.238 257 I HN 0.397 nan 8.210 nan 0.000 0.426 258 L N 6.766 127.880 121.223 -0.181 0.000 2.295 258 L HA 0.651 4.991 4.340 -0.000 0.000 0.285 258 L C -0.709 176.094 176.870 -0.112 0.000 1.035 258 L CA -0.613 54.143 54.840 -0.141 0.000 0.806 258 L CB 1.089 43.074 42.059 -0.122 0.000 1.214 258 L HN 0.367 nan 8.230 nan 0.000 0.426 259 L N 1.663 122.830 121.223 -0.094 0.000 2.350 259 L HA 0.930 5.270 4.340 -0.000 0.000 0.260 259 L C 0.244 177.085 176.870 -0.047 0.000 1.015 259 L CA -0.446 54.355 54.840 -0.065 0.000 0.821 259 L CB 2.349 44.373 42.059 -0.058 0.000 1.370 259 L HN 0.816 nan 8.230 nan 0.000 0.416 260 G N -0.635 108.148 108.800 -0.028 0.000 2.474 260 G HA2 0.288 4.248 3.960 -0.000 0.000 0.234 260 G HA3 0.288 4.248 3.960 -0.000 0.000 0.234 260 G C -0.734 174.165 174.900 -0.001 0.000 1.204 260 G CA -0.171 44.920 45.100 -0.014 0.000 0.939 260 G HN 0.393 nan 8.290 nan 0.000 0.491 261 K N -0.851 119.552 120.400 0.006 0.000 4.822 261 K HA -0.329 3.991 4.320 -0.000 0.000 0.252 261 K C 2.202 178.810 176.600 0.015 0.000 0.687 261 K CA 2.902 59.197 56.287 0.014 0.000 0.808 261 K CB -1.970 30.541 32.500 0.017 0.000 0.777 261 K HN 1.590 nan 8.250 nan 0.000 0.840 262 A N 0.939 123.761 122.820 0.004 0.000 2.239 262 A HA 0.014 4.334 4.320 -0.000 0.000 0.209 262 A C 2.039 179.626 177.584 0.005 0.000 1.171 262 A CA 1.183 53.219 52.037 -0.002 0.000 0.768 262 A CB -0.244 18.745 19.000 -0.018 0.000 0.790 262 A HN 0.321 nan 8.150 nan 0.000 0.478 263 L N 0.475 121.705 121.223 0.012 0.000 2.187 263 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 263 L C 2.535 179.418 176.870 0.022 0.000 1.100 263 L CA 2.464 57.313 54.840 0.016 0.000 0.765 263 L CB -0.428 41.642 42.059 0.018 0.000 0.904 263 L HN 0.552 nan 8.230 nan 0.000 0.437 264 S N -2.423 113.306 115.700 0.048 0.000 2.539 264 S HA 0.278 4.748 4.470 -0.000 0.000 0.221 264 S C 1.469 176.139 174.600 0.116 0.000 0.987 264 S CA 0.177 58.428 58.200 0.085 0.000 0.929 264 S CB 0.005 63.297 63.200 0.154 0.000 0.832 264 S HN 0.487 nan 8.310 nan 0.000 0.492 265 G N 1.259 110.106 108.800 0.080 0.000 2.296 265 G HA2 0.023 3.983 3.960 -0.000 0.000 0.282 265 G HA3 0.023 3.983 3.960 -0.000 0.000 0.282 265 G C 1.155 176.177 174.900 0.204 0.000 1.014 265 G CA 0.499 45.670 45.100 0.118 0.000 0.812 265 G HN 1.868 nan 8.290 nan 0.000 0.508 266 G N -1.877 106.991 108.800 0.115 0.000 2.176 266 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.253 266 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.253 266 G C 0.737 175.633 174.900 -0.008 0.000 0.979 266 G CA 1.118 46.231 45.100 0.023 0.000 0.641 266 G HN 0.910 nan 8.290 nan 0.000 0.530 267 H N -2.027 117.086 119.070 0.071 0.000 2.548 267 H HA 0.342 4.898 4.556 -0.000 0.000 0.265 267 H C 0.175 175.610 175.328 0.179 0.000 0.969 267 H CA 1.166 57.278 56.048 0.107 0.000 1.155 267 H CB 0.667 30.493 29.762 0.107 0.000 1.394 267 H HN 0.487 nan 8.280 nan 0.000 0.570 268 Y N 0.152 120.505 120.300 0.088 0.000 2.522 268 Y HA 0.168 4.718 4.550 -0.000 0.000 0.326 268 Y C -2.677 173.236 175.900 0.020 0.000 1.198 268 Y CA -2.197 55.931 58.100 0.047 0.000 1.112 268 Y CB 1.671 40.169 38.460 0.064 0.000 1.342 268 Y HN -0.147 nan 8.280 nan 0.000 0.460 269 P HA 0.390 nan 4.420 nan 0.000 0.275 269 P C -0.966 176.450 177.300 0.194 0.000 1.276 269 P CA 0.707 63.835 63.100 0.047 0.000 0.782 269 P CB 0.177 31.833 31.700 -0.074 0.000 0.851 270 I N 2.306 122.961 120.570 0.142 0.000 2.499 270 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 270 I C 0.193 176.340 176.117 0.049 0.000 1.048 270 I CA -0.514 60.856 61.300 0.116 0.000 1.062 270 I CB 2.308 40.368 38.000 0.100 0.000 1.238 270 I HN 0.274 nan 8.210 nan 0.000 0.426 271 S N 4.119 119.835 115.700 0.027 0.000 2.661 271 S HA 0.992 5.462 4.470 -0.000 0.000 0.285 271 S C -0.875 173.714 174.600 -0.018 0.000 1.138 271 S CA -0.816 57.380 58.200 -0.007 0.000 0.855 271 S CB 2.660 65.843 63.200 -0.029 0.000 1.136 271 S HN 0.916 nan 8.310 nan 0.000 0.484 272 A N 0.451 123.246 122.820 -0.042 0.000 2.547 272 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 272 A C -1.483 176.046 177.584 -0.091 0.000 1.056 272 A CA -0.707 51.299 52.037 -0.053 0.000 0.688 272 A CB 1.480 20.459 19.000 -0.035 0.000 1.282 272 A HN 1.115 nan 8.150 nan 0.000 0.400 273 V N 2.584 122.438 119.914 -0.101 0.000 2.384 273 V HA 0.527 4.647 4.120 -0.000 0.000 0.287 273 V C -0.651 175.355 176.094 -0.147 0.000 1.020 273 V CA -0.290 61.928 62.300 -0.137 0.000 0.850 273 V CB 0.947 32.694 31.823 -0.127 0.000 0.987 273 V HN 0.714 nan 8.190 nan 0.000 0.436 274 L N 4.223 125.301 121.223 -0.242 0.000 2.331 274 L HA 0.981 5.321 4.340 -0.000 0.000 0.275 274 L C 0.145 176.768 176.870 -0.412 0.000 1.022 274 L CA -0.059 54.600 54.840 -0.302 0.000 0.812 274 L CB 1.909 43.724 42.059 -0.406 0.000 1.257 274 L HN 0.839 nan 8.230 nan 0.000 0.435 275 A N 1.584 124.288 122.820 -0.193 0.000 2.594 275 A HA 0.614 4.934 4.320 -0.000 0.000 0.296 275 A C -1.207 176.459 177.584 0.137 0.000 1.056 275 A CA -0.832 51.175 52.037 -0.049 0.000 0.693 275 A CB 0.943 19.897 19.000 -0.076 0.000 1.278 275 A HN 0.535 nan 8.150 nan 0.000 0.408 276 N N 0.504 119.328 118.700 0.208 0.000 2.326 276 N HA 0.122 4.862 4.740 -0.000 0.000 0.239 276 N C 0.369 175.934 175.510 0.092 0.000 1.301 276 N CA -0.157 52.977 53.050 0.141 0.000 0.909 276 N CB 0.524 39.075 38.487 0.107 0.000 1.156 276 N HN 0.670 nan 8.380 nan 0.000 0.462 277 D N 0.114 120.563 120.400 0.082 0.000 2.123 277 D HA -0.171 4.468 4.640 -0.000 0.000 0.196 277 D C 1.269 177.628 176.300 0.098 0.000 0.992 277 D CA 1.123 55.171 54.000 0.080 0.000 0.833 277 D CB -0.174 40.667 40.800 0.068 0.000 0.954 277 D HN 0.638 nan 8.370 nan 0.000 0.455 278 D N 0.158 120.623 120.400 0.108 0.000 2.221 278 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 278 D C 2.089 178.525 176.300 0.227 0.000 0.982 278 D CA 0.754 54.848 54.000 0.158 0.000 0.857 278 D CB -0.317 40.580 40.800 0.163 0.000 0.934 278 D HN 0.317 nan 8.370 nan 0.000 0.475 279 I N -0.498 120.154 120.570 0.136 0.000 2.512 279 I HA -0.089 4.081 4.170 -0.000 0.000 0.247 279 I C 2.600 178.788 176.117 0.120 0.000 1.094 279 I CA 0.303 61.657 61.300 0.091 0.000 1.427 279 I CB -0.172 37.748 38.000 -0.135 0.000 1.149 279 I HN -0.121 nan 8.210 nan 0.000 0.438 280 M N 0.861 120.508 119.600 0.079 0.000 2.159 280 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 280 M C 1.882 178.239 176.300 0.094 0.000 1.063 280 M CA 1.807 57.151 55.300 0.074 0.000 1.110 280 M CB -0.342 32.293 32.600 0.057 0.000 1.374 280 M HN 0.101 nan 8.290 nan 0.000 0.411 281 L N -1.009 120.274 121.223 0.101 0.000 2.633 281 L HA -0.105 4.235 4.340 -0.000 0.000 0.235 281 L C 1.873 178.803 176.870 0.101 0.000 1.163 281 L CA -0.131 54.764 54.840 0.092 0.000 0.859 281 L CB -0.665 41.444 42.059 0.084 0.000 0.973 281 L HN 0.128 nan 8.230 nan 0.000 0.451 282 V N 0.215 120.208 119.914 0.130 0.000 2.667 282 V HA -0.129 3.991 4.120 -0.000 0.000 0.252 282 V C 1.339 177.498 176.094 0.109 0.000 1.065 282 V CA 0.814 63.195 62.300 0.135 0.000 1.083 282 V CB -0.078 31.867 31.823 0.202 0.000 0.692 282 V HN 0.225 nan 8.190 nan 0.000 0.468 283 I N 0.731 121.363 120.570 0.104 0.000 2.556 283 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 283 I C 0.086 176.236 176.117 0.056 0.000 1.114 283 I CA 0.376 61.729 61.300 0.089 0.000 1.418 283 I CB 0.572 38.636 38.000 0.107 0.000 1.394 283 I HN 0.063 nan 8.210 nan 0.000 0.552 284 K N 6.050 126.468 120.400 0.030 0.000 2.435 284 K HA 0.539 4.859 4.320 -0.000 0.000 0.251 284 K C -2.485 174.098 176.600 -0.028 0.000 0.954 284 K CA -1.447 54.846 56.287 0.010 0.000 0.820 284 K CB 1.103 33.612 32.500 0.015 0.000 1.292 284 K HN 0.204 nan 8.250 nan 0.000 0.436 285 P HA 0.212 nan 4.420 nan 0.000 0.264 285 P C 0.274 177.532 177.300 -0.070 0.000 1.193 285 P CA 0.344 63.408 63.100 -0.059 0.000 0.763 285 P CB 0.766 32.442 31.700 -0.041 0.000 0.810 286 G N 1.126 109.864 108.800 -0.104 0.000 3.006 286 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.195 286 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.195 286 G C 0.394 175.219 174.900 -0.124 0.000 1.034 286 G CA -0.243 44.801 45.100 -0.093 0.000 0.807 286 G HN 0.592 nan 8.290 nan 0.000 0.469 287 E N 1.112 121.189 120.200 -0.206 0.000 2.869 287 E HA 0.493 4.843 4.350 -0.000 0.000 0.258 287 E C 0.797 177.189 176.600 -0.346 0.000 1.354 287 E CA -0.037 56.206 56.400 -0.262 0.000 1.065 287 E CB -0.117 29.401 29.700 -0.302 0.000 1.215 287 E HN 0.761 nan 8.360 nan 0.000 0.659 288 H N -2.095 116.984 119.070 0.015 0.000 2.972 288 H HA -0.029 4.527 4.556 -0.000 0.000 0.245 288 H C 0.100 175.430 175.328 0.003 0.000 0.753 288 H CA 0.856 56.912 56.048 0.013 0.000 1.475 288 H CB -0.743 29.029 29.762 0.017 0.000 1.257 288 H HN 0.523 nan 8.280 nan 0.000 0.497 289 G N 2.797 111.666 108.800 0.115 0.000 4.184 289 G HA2 0.285 4.245 3.960 -0.000 0.000 0.282 289 G HA3 0.285 4.245 3.960 -0.000 0.000 0.282 289 G C -0.469 174.469 174.900 0.064 0.000 1.223 289 G CA -0.214 44.926 45.100 0.067 0.000 0.773 289 G HN 0.833 nan 8.290 nan 0.000 0.519 290 S N 0.857 116.611 115.700 0.089 0.000 2.498 290 S HA 0.200 4.670 4.470 -0.000 0.000 0.281 290 S C 2.144 176.802 174.600 0.096 0.000 1.265 290 S CA 0.604 58.865 58.200 0.102 0.000 1.071 290 S CB 0.550 63.820 63.200 0.116 0.000 0.894 290 S HN 0.793 nan 8.310 nan 0.000 0.491 291 T N 3.530 118.131 114.554 0.078 0.000 2.897 291 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 291 T C 1.217 175.882 174.700 -0.058 0.000 1.084 291 T CA 1.250 63.338 62.100 -0.019 0.000 1.123 291 T CB -0.574 68.246 68.868 -0.080 0.000 0.865 291 T HN 0.770 nan 8.240 nan 0.000 0.496 292 Y N 2.038 122.364 120.300 0.045 0.000 2.544 292 Y HA 0.391 4.941 4.550 -0.000 0.000 0.286 292 Y C 1.978 177.927 175.900 0.081 0.000 1.141 292 Y CA -0.477 57.672 58.100 0.081 0.000 1.299 292 Y CB -0.403 38.126 38.460 0.116 0.000 1.030 292 Y HN 0.365 nan 8.280 nan 0.000 0.543 293 G N -0.374 108.531 108.800 0.176 0.000 2.398 293 G HA2 0.354 4.314 3.960 -0.000 0.000 0.246 293 G HA3 0.354 4.314 3.960 -0.000 0.000 0.246 293 G C 0.992 175.931 174.900 0.065 0.000 1.289 293 G CA 0.166 45.336 45.100 0.117 0.000 0.869 293 G HN 0.554 nan 8.290 nan 0.000 0.543 294 G N 1.326 110.158 108.800 0.053 0.000 2.179 294 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 294 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 294 G C 0.427 175.330 174.900 0.006 0.000 1.010 294 G CA 0.476 45.589 45.100 0.023 0.000 0.736 294 G HN 1.432 nan 8.290 nan 0.000 0.513 295 N N -0.158 118.550 118.700 0.013 0.000 2.482 295 N HA 0.518 5.258 4.740 -0.000 0.000 0.260 295 N C -0.603 174.875 175.510 -0.054 0.000 1.236 295 N CA -1.065 51.977 53.050 -0.013 0.000 0.938 295 N CB 1.126 39.633 38.487 0.033 0.000 1.128 295 N HN 0.060 nan 8.380 nan 0.000 0.448 296 P HA -0.177 nan 4.420 nan 0.000 0.216 296 P C 1.369 178.609 177.300 -0.100 0.000 1.150 296 P CA 0.630 63.702 63.100 -0.047 0.000 0.837 296 P CB 0.092 31.783 31.700 -0.015 0.000 0.786 297 L N 0.367 121.507 121.223 -0.137 0.000 1.994 297 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 297 L C 2.515 179.147 176.870 -0.396 0.000 1.071 297 L CA 2.067 56.779 54.840 -0.213 0.000 0.745 297 L CB -1.777 40.188 42.059 -0.157 0.000 0.892 297 L HN -0.083 nan 8.230 nan 0.000 0.431 298 A N -0.344 122.088 122.820 -0.646 0.000 1.892 298 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 298 A C 2.461 179.902 177.584 -0.239 0.000 1.188 298 A CA 2.500 54.201 52.037 -0.560 0.000 0.631 298 A CB -1.341 17.421 19.000 -0.397 0.000 0.822 298 A HN 0.609 nan 8.150 nan 0.000 0.447 299 A N -0.887 121.836 122.820 -0.162 0.000 1.902 299 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 299 A C 2.448 179.968 177.584 -0.107 0.000 1.181 299 A CA 2.167 54.148 52.037 -0.094 0.000 0.623 299 A CB -0.792 18.176 19.000 -0.053 0.000 0.818 299 A HN 0.489 nan 8.150 nan 0.000 0.443 300 S N -0.293 115.336 115.700 -0.119 0.000 2.387 300 S HA -0.025 4.445 4.470 -0.000 0.000 0.226 300 S C 1.784 176.302 174.600 -0.138 0.000 1.026 300 S CA 1.165 59.292 58.200 -0.121 0.000 0.972 300 S CB -0.448 62.694 63.200 -0.097 0.000 0.814 300 S HN 0.530 nan 8.310 nan 0.000 0.477 301 I N 1.094 121.579 120.570 -0.142 0.000 2.163 301 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 301 I C 2.727 178.771 176.117 -0.121 0.000 1.085 301 I CA 0.960 62.183 61.300 -0.128 0.000 1.347 301 I CB -0.466 37.477 38.000 -0.095 0.000 1.044 301 I HN 0.422 nan 8.210 nan 0.000 0.408 302 C N 0.443 119.679 119.300 -0.108 0.000 2.413 302 C HA -0.143 4.317 4.460 -0.000 0.000 0.276 302 C C 2.905 177.815 174.990 -0.134 0.000 1.236 302 C CA 1.114 60.083 59.018 -0.082 0.000 1.735 302 C CB -0.739 26.973 27.740 -0.048 0.000 2.031 302 C HN 0.375 nan 8.230 nan 0.000 0.474 303 V N 0.757 120.536 119.914 -0.225 0.000 2.343 303 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 303 V C 2.588 178.441 176.094 -0.401 0.000 1.051 303 V CA 2.504 64.518 62.300 -0.477 0.000 1.036 303 V CB -0.872 30.628 31.823 -0.538 0.000 0.654 303 V HN 0.613 nan 8.190 nan 0.000 0.451 304 E N 0.709 120.755 120.200 -0.257 0.000 2.072 304 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 304 E C 2.133 178.627 176.600 -0.176 0.000 0.985 304 E CA 1.518 57.799 56.400 -0.198 0.000 0.801 304 E CB -0.516 29.085 29.700 -0.164 0.000 0.750 304 E HN 0.494 nan 8.360 nan 0.000 0.452 305 A N 0.429 123.154 122.820 -0.157 0.000 1.940 305 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 305 A C 2.286 179.813 177.584 -0.095 0.000 1.176 305 A CA 1.501 53.460 52.037 -0.130 0.000 0.631 305 A CB -0.663 18.291 19.000 -0.076 0.000 0.814 305 A HN 0.348 nan 8.150 nan 0.000 0.446 306 L N -0.755 120.434 121.223 -0.056 0.000 2.131 306 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 306 L C 2.326 179.227 176.870 0.052 0.000 1.087 306 L CA 0.826 55.691 54.840 0.042 0.000 0.767 306 L CB -0.631 41.558 42.059 0.217 0.000 0.917 306 L HN 0.323 nan 8.230 nan 0.000 0.441 307 N N 0.171 118.862 118.700 -0.015 0.000 2.043 307 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 307 N C 1.909 177.399 175.510 -0.032 0.000 1.037 307 N CA 1.341 54.390 53.050 -0.001 0.000 0.851 307 N CB -0.562 37.879 38.487 -0.076 0.000 1.027 307 N HN 0.057 nan 8.380 nan 0.000 0.422 308 V N 2.098 121.949 119.914 -0.104 0.000 2.287 308 V HA -0.201 3.918 4.120 -0.000 0.000 0.248 308 V C 2.506 178.539 176.094 -0.102 0.000 1.053 308 V CA 1.167 63.371 62.300 -0.159 0.000 1.027 308 V CB -0.525 31.059 31.823 -0.398 0.000 0.646 308 V HN 0.340 nan 8.190 nan 0.000 0.447 309 L N -0.664 120.510 121.223 -0.082 0.000 1.990 309 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 309 L C 2.298 179.161 176.870 -0.012 0.000 1.072 309 L CA 2.413 57.227 54.840 -0.042 0.000 0.755 309 L CB -0.461 41.584 42.059 -0.023 0.000 0.889 309 L HN 0.305 nan 8.230 nan 0.000 0.432 310 I N -0.272 120.304 120.570 0.009 0.000 2.193 310 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 310 I C 2.165 178.291 176.117 0.015 0.000 1.084 310 I CA 0.996 62.309 61.300 0.021 0.000 1.365 310 I CB -0.416 37.613 38.000 0.048 0.000 1.064 310 I HN 0.286 nan 8.210 nan 0.000 0.410 311 N N 0.955 119.663 118.700 0.015 0.000 2.149 311 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 311 N C 1.328 176.848 175.510 0.016 0.000 1.019 311 N CA 1.250 54.309 53.050 0.015 0.000 0.857 311 N CB -0.297 38.198 38.487 0.014 0.000 0.997 311 N HN 0.469 nan 8.380 nan 0.000 0.426 312 E N 0.498 120.705 120.200 0.012 0.000 2.476 312 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 312 E C -0.358 176.251 176.600 0.015 0.000 1.064 312 E CA -0.090 56.324 56.400 0.023 0.000 0.866 312 E CB 0.075 29.800 29.700 0.041 0.000 0.952 312 E HN 0.187 nan 8.360 nan 0.000 0.492 313 K N 0.307 120.712 120.400 0.009 0.000 3.077 313 K HA -0.214 4.106 4.320 -0.000 0.000 0.264 313 K C 0.689 177.290 176.600 0.002 0.000 1.008 313 K CA 0.059 56.349 56.287 0.006 0.000 0.740 313 K CB -1.556 30.949 32.500 0.008 0.000 1.273 313 K HN 0.237 nan 8.250 nan 0.000 0.477 314 L N -1.364 119.857 121.223 -0.003 0.000 2.156 314 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 314 L C 2.378 179.242 176.870 -0.011 0.000 1.095 314 L CA 1.320 56.154 54.840 -0.010 0.000 0.770 314 L CB -0.397 41.651 42.059 -0.018 0.000 0.914 314 L HN 0.533 nan 8.230 nan 0.000 0.439 315 C N 0.463 119.759 119.300 -0.006 0.000 2.413 315 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 315 C C 2.678 177.671 174.990 0.005 0.000 1.236 315 C CA 0.970 59.987 59.018 -0.002 0.000 1.735 315 C CB -0.670 27.069 27.740 -0.002 0.000 2.031 315 C HN 0.521 nan 8.230 nan 0.000 0.474 316 E N 0.835 121.038 120.200 0.004 0.000 2.110 316 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 316 E C 1.889 178.494 176.600 0.008 0.000 0.988 316 E CA 1.199 57.604 56.400 0.008 0.000 0.804 316 E CB -0.365 29.339 29.700 0.006 0.000 0.745 316 E HN 0.591 nan 8.360 nan 0.000 0.458 317 N N 0.322 119.023 118.700 0.002 0.000 2.084 317 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 317 N C 1.604 177.109 175.510 -0.008 0.000 1.030 317 N CA 1.628 54.675 53.050 -0.004 0.000 0.849 317 N CB -0.309 38.172 38.487 -0.011 0.000 1.012 317 N HN 0.173 nan 8.380 nan 0.000 0.423 318 A N 0.239 123.052 122.820 -0.012 0.000 1.908 318 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 318 A C 2.170 179.766 177.584 0.020 0.000 1.181 318 A CA 2.042 54.072 52.037 -0.011 0.000 0.627 318 A CB -0.923 18.071 19.000 -0.010 0.000 0.818 318 A HN 0.525 nan 8.150 nan 0.000 0.445 319 E N 0.647 120.868 120.200 0.035 0.000 2.051 319 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 319 E C 1.995 178.622 176.600 0.044 0.000 0.991 319 E CA 2.041 58.474 56.400 0.055 0.000 0.799 319 E CB -0.241 29.495 29.700 0.059 0.000 0.748 319 E HN 0.756 nan 8.360 nan 0.000 0.449 320 K N -0.270 120.148 120.400 0.031 0.000 2.305 320 K HA 0.008 4.328 4.320 -0.000 0.000 0.199 320 K C 1.859 178.480 176.600 0.035 0.000 1.047 320 K CA 1.009 57.314 56.287 0.030 0.000 0.976 320 K CB 0.002 32.515 32.500 0.023 0.000 0.765 320 K HN 0.208 nan 8.250 nan 0.000 0.474 321 L N 0.531 121.772 121.223 0.030 0.000 2.354 321 L HA 0.191 4.531 4.340 -0.000 0.000 0.212 321 L C 2.507 179.425 176.870 0.081 0.000 1.091 321 L CA 0.571 55.433 54.840 0.037 0.000 0.828 321 L CB -0.235 41.819 42.059 -0.008 0.000 0.973 321 L HN 0.421 nan 8.230 nan 0.000 0.461 322 G N 0.370 109.215 108.800 0.075 0.000 2.402 322 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 322 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 322 G C 1.540 176.527 174.900 0.144 0.000 1.162 322 G CA 0.758 45.936 45.100 0.129 0.000 0.777 322 G HN 0.418 nan 8.290 nan 0.000 0.539 323 G N 1.837 110.688 108.800 0.086 0.000 2.639 323 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 323 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 323 G C 0.111 175.052 174.900 0.067 0.000 1.267 323 G CA 1.415 46.551 45.100 0.059 0.000 0.801 323 G HN 0.382 nan 8.290 nan 0.000 0.592 324 P HA -0.182 nan 4.420 nan 0.000 0.216 324 P C 1.711 179.083 177.300 0.119 0.000 1.157 324 P CA 1.163 64.312 63.100 0.080 0.000 0.880 324 P CB -0.200 31.550 31.700 0.083 0.000 0.791 325 F N 0.096 120.053 119.950 0.011 0.000 2.063 325 F HA -0.225 4.301 4.527 -0.000 0.000 0.298 325 F C 2.017 177.827 175.800 0.016 0.000 1.109 325 F CA 1.492 59.503 58.000 0.018 0.000 1.212 325 F CB -1.224 37.790 39.000 0.024 0.000 0.973 325 F HN -0.218 nan 8.300 nan 0.000 0.480 326 L N 0.564 121.716 121.223 -0.119 0.000 2.056 326 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 326 L C 2.409 179.178 176.870 -0.168 0.000 1.078 326 L CA 1.762 56.462 54.840 -0.234 0.000 0.749 326 L CB -0.899 41.115 42.059 -0.076 0.000 0.901 326 L HN 0.121 nan 8.230 nan 0.000 0.433 327 E N -0.497 119.656 120.200 -0.078 0.000 2.106 327 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 327 E C 1.923 178.484 176.600 -0.065 0.000 0.984 327 E CA 0.813 57.179 56.400 -0.056 0.000 0.806 327 E CB -0.230 29.458 29.700 -0.020 0.000 0.750 327 E HN 0.525 nan 8.360 nan 0.000 0.458 328 N N 0.957 119.618 118.700 -0.065 0.000 2.084 328 N HA -0.101 4.639 4.740 -0.000 0.000 0.190 328 N C 2.070 177.519 175.510 -0.101 0.000 1.030 328 N CA 0.634 53.651 53.050 -0.055 0.000 0.849 328 N CB -0.354 38.128 38.487 -0.008 0.000 1.012 328 N HN 0.163 nan 8.380 nan 0.000 0.423 329 L N 1.139 122.237 121.223 -0.209 0.000 2.046 329 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 329 L C 2.272 179.053 176.870 -0.149 0.000 1.077 329 L CA 1.206 55.909 54.840 -0.228 0.000 0.747 329 L CB -0.256 41.553 42.059 -0.417 0.000 0.896 329 L HN 0.173 nan 8.230 nan 0.000 0.432 330 K N 0.076 120.391 120.400 -0.141 0.000 2.063 330 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 330 K C 2.081 178.642 176.600 -0.065 0.000 1.048 330 K CA 2.046 58.274 56.287 -0.099 0.000 0.928 330 K CB -0.061 32.388 32.500 -0.084 0.000 0.713 330 K HN 0.394 nan 8.250 nan 0.000 0.442 331 R N 0.141 120.609 120.500 -0.053 0.000 2.223 331 R HA 0.069 4.409 4.340 -0.000 0.000 0.198 331 R C 1.456 177.742 176.300 -0.023 0.000 0.984 331 R CA 0.781 56.862 56.100 -0.032 0.000 1.018 331 R CB -0.018 30.268 30.300 -0.023 0.000 0.945 331 R HN 0.108 nan 8.270 nan 0.000 0.479 332 E N 1.012 121.195 120.200 -0.028 0.000 2.216 332 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 332 E C 1.232 177.828 176.600 -0.006 0.000 0.988 332 E CA 0.675 57.067 56.400 -0.012 0.000 0.834 332 E CB 0.194 29.888 29.700 -0.011 0.000 0.772 332 E HN 0.376 nan 8.360 nan 0.000 0.479 333 L N 1.321 122.531 121.223 -0.021 0.000 2.653 333 L HA 0.089 4.429 4.340 -0.000 0.000 0.231 333 L C 2.086 178.948 176.870 -0.013 0.000 1.153 333 L CA -0.016 54.818 54.840 -0.010 0.000 0.933 333 L CB -0.051 41.988 42.059 -0.032 0.000 1.175 333 L HN 0.058 nan 8.230 nan 0.000 0.473 334 K N -0.851 119.540 120.400 -0.015 0.000 2.147 334 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 334 K C 0.718 177.316 176.600 -0.004 0.000 1.049 334 K CA 1.452 57.730 56.287 -0.015 0.000 0.936 334 K CB 0.030 32.521 32.500 -0.014 0.000 0.722 334 K HN 0.145 nan 8.250 nan 0.000 0.446 335 D N 1.007 121.410 120.400 0.005 0.000 2.350 335 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 335 D C 0.028 176.342 176.300 0.022 0.000 1.031 335 D CA 0.268 54.274 54.000 0.011 0.000 0.861 335 D CB 0.389 41.196 40.800 0.011 0.000 0.926 335 D HN 0.183 nan 8.370 nan 0.000 0.520 336 S N 0.859 116.578 115.700 0.031 0.000 2.544 336 S HA -0.033 4.437 4.470 -0.000 0.000 0.290 336 S C 1.157 175.790 174.600 0.055 0.000 1.276 336 S CA -0.141 58.093 58.200 0.057 0.000 1.075 336 S CB 0.886 64.135 63.200 0.081 0.000 0.849 336 S HN 0.001 nan 8.310 nan 0.000 0.494 337 K N 3.567 124.005 120.400 0.063 0.000 2.418 337 K HA 0.098 4.418 4.320 -0.000 0.000 0.195 337 K C 1.387 178.033 176.600 0.077 0.000 1.035 337 K CA 0.978 57.298 56.287 0.055 0.000 1.003 337 K CB -0.132 32.395 32.500 0.046 0.000 0.793 337 K HN 0.894 nan 8.250 nan 0.000 0.494 338 I N -3.008 117.635 120.570 0.121 0.000 4.057 338 I HA 0.155 4.325 4.170 -0.000 0.000 0.334 338 I C -0.291 175.965 176.117 0.231 0.000 1.308 338 I CA -0.461 60.946 61.300 0.177 0.000 1.125 338 I CB 0.927 39.053 38.000 0.210 0.000 1.034 338 I HN -0.338 nan 8.210 nan 0.000 0.401 339 V N 2.601 122.587 119.914 0.120 0.000 2.364 339 V HA 0.302 4.422 4.120 -0.000 0.000 0.272 339 V C 1.253 177.303 176.094 -0.073 0.000 1.036 339 V CA -0.371 61.892 62.300 -0.061 0.000 0.880 339 V CB 1.142 32.875 31.823 -0.149 0.000 0.991 339 V HN 0.339 nan 8.190 nan 0.000 0.460 340 R N 3.619 124.061 120.500 -0.096 0.000 2.052 340 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 340 R C 0.291 176.534 176.300 -0.096 0.000 1.145 340 R CA 1.436 57.495 56.100 -0.068 0.000 0.952 340 R CB 0.091 30.365 30.300 -0.043 0.000 0.847 340 R HN 0.785 nan 8.270 nan 0.000 0.431 341 D N -1.320 118.991 120.400 -0.148 0.000 2.947 341 D HA 0.298 4.938 4.640 -0.000 0.000 0.224 341 D C -1.790 174.406 176.300 -0.172 0.000 1.230 341 D CA -0.498 53.426 54.000 -0.126 0.000 0.871 341 D CB 2.308 43.058 40.800 -0.083 0.000 1.671 341 D HN -0.090 nan 8.370 nan 0.000 0.507 342 V N 4.280 124.109 119.914 -0.141 0.000 2.409 342 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 342 V C 0.083 176.120 176.094 -0.095 0.000 1.020 342 V CA -0.618 61.595 62.300 -0.145 0.000 0.848 342 V CB 1.207 32.934 31.823 -0.160 0.000 0.990 342 V HN 0.651 nan 8.190 nan 0.000 0.430 343 R N 3.055 123.512 120.500 -0.072 0.000 2.752 343 R HA 0.969 5.309 4.340 -0.000 0.000 0.271 343 R C -0.201 176.095 176.300 -0.008 0.000 1.026 343 R CA -0.494 55.585 56.100 -0.035 0.000 0.901 343 R CB 2.203 32.491 30.300 -0.021 0.000 1.243 343 R HN 1.125 nan 8.270 nan 0.000 0.463 344 G N 0.323 109.128 108.800 0.008 0.000 2.356 344 G HA2 0.226 4.185 3.960 -0.000 0.000 0.288 344 G HA3 0.226 4.185 3.960 -0.000 0.000 0.288 344 G C -1.916 172.995 174.900 0.018 0.000 1.302 344 G CA -0.919 44.198 45.100 0.028 0.000 0.887 344 G HN 0.563 nan 8.290 nan 0.000 0.521 345 K N -0.307 120.105 120.400 0.019 0.000 2.513 345 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 345 K C 0.843 177.453 176.600 0.017 0.000 0.939 345 K CA 0.491 56.765 56.287 -0.021 0.000 0.793 345 K CB 1.634 34.078 32.500 -0.092 0.000 1.241 345 K HN 2.271 nan 8.250 nan 0.000 0.431 346 G N 2.393 111.210 108.800 0.028 0.000 2.602 346 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.310 346 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.310 346 G C -0.123 174.810 174.900 0.054 0.000 1.183 346 G CA 0.338 45.471 45.100 0.056 0.000 0.979 346 G HN 0.441 nan 8.290 nan 0.000 0.545 347 L N 0.176 121.413 121.223 0.022 0.000 2.965 347 L HA 0.544 4.884 4.340 -0.000 0.000 0.254 347 L C 0.394 177.260 176.870 -0.008 0.000 1.220 347 L CA -0.004 54.827 54.840 -0.016 0.000 1.023 347 L CB 0.758 42.752 42.059 -0.108 0.000 1.355 347 L HN 0.488 nan 8.230 nan 0.000 0.545 348 L N 0.283 121.525 121.223 0.031 0.000 2.314 348 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 348 L C -0.501 176.408 176.870 0.064 0.000 1.068 348 L CA 0.104 54.968 54.840 0.039 0.000 0.894 348 L CB 0.215 42.300 42.059 0.044 0.000 1.275 348 L HN 0.125 nan 8.230 nan 0.000 0.432 349 C N 2.921 122.276 119.300 0.091 0.000 2.848 349 C HA 1.013 5.473 4.460 -0.000 0.000 0.317 349 C C 0.107 175.160 174.990 0.106 0.000 1.260 349 C CA -0.506 58.583 59.018 0.118 0.000 1.656 349 C CB 1.402 29.280 27.740 0.230 0.000 2.174 349 C HN 0.947 nan 8.230 nan 0.000 0.479 350 A N 1.114 123.973 122.820 0.065 0.000 2.604 350 A HA 0.862 5.182 4.320 -0.000 0.000 0.295 350 A C -1.333 176.231 177.584 -0.033 0.000 1.067 350 A CA -0.430 51.631 52.037 0.041 0.000 0.683 350 A CB 0.983 20.002 19.000 0.032 0.000 1.281 350 A HN 1.072 nan 8.150 nan 0.000 0.407 351 I N -0.927 119.603 120.570 -0.067 0.000 2.447 351 I HA 0.680 4.850 4.170 -0.000 0.000 0.287 351 I C -0.415 175.492 176.117 -0.350 0.000 1.023 351 I CA -0.429 60.709 61.300 -0.271 0.000 1.083 351 I CB 1.783 39.543 38.000 -0.399 0.000 1.245 351 I HN 0.827 nan 8.210 nan 0.000 0.434 352 E N 6.138 126.133 120.200 -0.343 0.000 2.146 352 E HA 0.465 4.815 4.350 -0.000 0.000 0.282 352 E C -1.706 174.690 176.600 -0.341 0.000 0.989 352 E CA -0.502 55.772 56.400 -0.209 0.000 0.799 352 E CB 1.002 30.645 29.700 -0.095 0.000 1.088 352 E HN 0.550 nan 8.360 nan 0.000 0.397 353 F N 2.754 122.699 119.950 -0.009 0.000 2.432 353 F HA 0.354 4.881 4.527 -0.000 0.000 0.329 353 F C 0.554 176.348 175.800 -0.009 0.000 1.076 353 F CA -0.949 57.042 58.000 -0.014 0.000 1.018 353 F CB 1.355 40.334 39.000 -0.035 0.000 1.201 353 F HN 0.286 nan 8.300 nan 0.000 0.489 354 K N 1.455 121.969 120.400 0.189 0.000 2.228 354 K HA 0.044 4.364 4.320 -0.000 0.000 0.284 354 K C 0.500 177.160 176.600 0.100 0.000 1.088 354 K CA -0.052 56.299 56.287 0.107 0.000 0.941 354 K CB -0.122 32.426 32.500 0.080 0.000 1.158 354 K HN 0.655 nan 8.250 nan 0.000 0.438 355 N N 1.207 119.955 118.700 0.081 0.000 2.521 355 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 355 N C 0.189 175.719 175.510 0.034 0.000 1.146 355 N CA 0.241 53.321 53.050 0.051 0.000 0.893 355 N CB 0.276 38.792 38.487 0.048 0.000 0.975 355 N HN 0.391 nan 8.380 nan 0.000 0.451 356 E N 0.330 120.552 120.200 0.036 0.000 2.427 356 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 356 E C 1.346 177.964 176.600 0.030 0.000 1.028 356 E CA 0.583 56.999 56.400 0.028 0.000 0.864 356 E CB 0.049 29.763 29.700 0.025 0.000 0.813 356 E HN 0.493 nan 8.360 nan 0.000 0.514 357 L N -0.569 120.677 121.223 0.039 0.000 2.577 357 L HA 0.259 4.599 4.340 -0.000 0.000 0.225 357 L C 0.019 176.914 176.870 0.042 0.000 1.053 357 L CA -0.049 54.816 54.840 0.043 0.000 0.866 357 L CB 0.705 42.797 42.059 0.055 0.000 1.132 357 L HN -0.057 nan 8.230 nan 0.000 0.486 358 V N -1.649 118.281 119.914 0.026 0.000 3.078 358 V HA 0.350 4.470 4.120 -0.000 0.000 0.311 358 V C -0.787 175.271 176.094 -0.059 0.000 1.138 358 V CA -0.984 61.310 62.300 -0.010 0.000 1.007 358 V CB 2.054 33.845 31.823 -0.054 0.000 1.045 358 V HN 0.024 nan 8.190 nan 0.000 0.432 359 N N 1.163 119.809 118.700 -0.090 0.000 2.415 359 N HA 0.237 4.976 4.740 -0.000 0.000 0.246 359 N C 0.604 175.961 175.510 -0.256 0.000 1.078 359 N CA -0.028 52.954 53.050 -0.114 0.000 0.942 359 N CB 1.487 39.942 38.487 -0.054 0.000 1.140 359 N HN 0.496 nan 8.380 nan 0.000 0.501 360 V N 4.061 123.839 119.914 -0.227 0.000 2.515 360 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 360 V C 2.282 178.216 176.094 -0.266 0.000 1.058 360 V CA 0.733 62.843 62.300 -0.317 0.000 1.064 360 V CB -0.600 31.125 31.823 -0.163 0.000 0.675 360 V HN 0.564 nan 8.190 nan 0.000 0.461 361 L N 0.811 121.938 121.223 -0.160 0.000 2.051 361 L HA -0.251 4.089 4.340 -0.000 0.000 0.214 361 L C 1.931 178.712 176.870 -0.148 0.000 1.076 361 L CA 2.226 56.995 54.840 -0.118 0.000 0.758 361 L CB -0.745 41.274 42.059 -0.067 0.000 0.890 361 L HN 0.302 nan 8.230 nan 0.000 0.433 362 D N -0.828 119.454 120.400 -0.197 0.000 2.224 362 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 362 D C 2.274 178.373 176.300 -0.335 0.000 0.965 362 D CA 1.351 55.252 54.000 -0.166 0.000 0.852 362 D CB -0.063 40.711 40.800 -0.043 0.000 0.947 362 D HN 0.441 nan 8.370 nan 0.000 0.494 363 I N 0.031 120.197 120.570 -0.673 0.000 2.202 363 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 363 I C 2.200 178.153 176.117 -0.275 0.000 1.091 363 I CA 0.573 61.448 61.300 -0.708 0.000 1.368 363 I CB -0.321 37.114 38.000 -0.942 0.000 1.058 363 I HN 0.087 nan 8.210 nan 0.000 0.410 364 C N 0.798 119.967 119.300 -0.217 0.000 2.413 364 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 364 C C 2.815 177.765 174.990 -0.066 0.000 1.248 364 C CA 0.741 59.695 59.018 -0.105 0.000 1.742 364 C CB -1.027 26.665 27.740 -0.080 0.000 2.017 364 C HN 0.462 nan 8.230 nan 0.000 0.481 365 L N 0.591 121.777 121.223 -0.061 0.000 2.046 365 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 365 L C 2.613 179.478 176.870 -0.008 0.000 1.077 365 L CA 1.576 56.400 54.840 -0.027 0.000 0.747 365 L CB -0.397 41.652 42.059 -0.016 0.000 0.896 365 L HN 0.261 nan 8.230 nan 0.000 0.432 366 K N -0.226 120.178 120.400 0.007 0.000 2.057 366 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 366 K C 1.910 178.512 176.600 0.004 0.000 1.050 366 K CA 1.262 57.552 56.287 0.006 0.000 0.935 366 K CB -0.315 32.247 32.500 0.102 0.000 0.715 366 K HN -0.030 nan 8.250 nan 0.000 0.439 367 L N 1.900 123.127 121.223 0.005 0.000 2.013 367 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 367 L C 2.332 179.222 176.870 0.032 0.000 1.073 367 L CA 1.921 56.763 54.840 0.002 0.000 0.753 367 L CB -1.144 40.900 42.059 -0.025 0.000 0.890 367 L HN 0.356 nan 8.230 nan 0.000 0.432 368 K N 0.021 120.441 120.400 0.033 0.000 2.032 368 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 368 K C 1.875 178.582 176.600 0.179 0.000 1.048 368 K CA 1.893 58.231 56.287 0.086 0.000 0.927 368 K CB -0.081 32.422 32.500 0.006 0.000 0.712 368 K HN 0.421 nan 8.250 nan 0.000 0.441 369 E N 0.160 120.414 120.200 0.089 0.000 2.153 369 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 369 E C 1.241 177.865 176.600 0.039 0.000 0.988 369 E CA 1.191 57.628 56.400 0.062 0.000 0.811 369 E CB -0.111 29.588 29.700 -0.001 0.000 0.746 369 E HN 0.479 nan 8.360 nan 0.000 0.466 370 N N -0.644 118.078 118.700 0.037 0.000 2.383 370 N HA 0.051 4.791 4.740 -0.000 0.000 0.192 370 N C 0.365 175.913 175.510 0.063 0.000 1.141 370 N CA 0.188 53.255 53.050 0.027 0.000 0.851 370 N CB 0.876 39.371 38.487 0.012 0.000 0.976 370 N HN 0.174 nan 8.380 nan 0.000 0.465 371 G N 1.261 110.132 108.800 0.119 0.000 2.132 371 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.228 371 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.228 371 G C -0.376 174.702 174.900 0.297 0.000 1.000 371 G CA -0.316 44.885 45.100 0.168 0.000 0.693 371 G HN 0.296 nan 8.290 nan 0.000 0.515 372 L N 1.040 122.397 121.223 0.223 0.000 2.439 372 L HA 0.756 5.096 4.340 -0.000 0.000 0.270 372 L C 0.033 176.941 176.870 0.063 0.000 0.972 372 L CA -1.470 53.442 54.840 0.119 0.000 0.836 372 L CB 1.297 43.282 42.059 -0.123 0.000 1.255 372 L HN 0.289 nan 8.230 nan 0.000 0.404 373 I N 2.339 122.957 120.570 0.081 0.000 2.330 373 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 373 I C -0.040 176.097 176.117 0.033 0.000 1.001 373 I CA -0.060 61.234 61.300 -0.008 0.000 1.193 373 I CB 1.511 39.433 38.000 -0.130 0.000 1.345 373 I HN 0.581 nan 8.210 nan 0.000 0.461 374 T N 2.484 117.042 114.554 0.006 0.000 2.838 374 T HA 0.637 4.987 4.350 -0.000 0.000 0.292 374 T C -0.406 174.293 174.700 -0.001 0.000 1.113 374 T CA -1.095 61.022 62.100 0.028 0.000 1.008 374 T CB 2.229 71.129 68.868 0.054 0.000 1.259 374 T HN 0.706 nan 8.240 nan 0.000 0.520 375 R N 0.622 121.129 120.500 0.011 0.000 2.807 375 R HA 0.502 4.842 4.340 -0.000 0.000 0.276 375 R C -0.937 175.386 176.300 0.040 0.000 0.979 375 R CA -0.789 55.325 56.100 0.024 0.000 0.928 375 R CB 1.459 31.792 30.300 0.054 0.000 1.191 375 R HN 0.932 nan 8.270 nan 0.000 0.471 376 D N 1.090 121.507 120.400 0.028 0.000 2.277 376 D HA 0.293 4.933 4.640 -0.000 0.000 0.250 376 D C -0.731 175.578 176.300 0.014 0.000 1.032 376 D CA -0.469 53.554 54.000 0.037 0.000 0.947 376 D CB 1.731 42.549 40.800 0.030 0.000 1.159 376 D HN 0.051 nan 8.370 nan 0.000 0.460 377 V N 1.069 120.991 119.914 0.013 0.000 2.540 377 V HA 0.215 4.335 4.120 -0.000 0.000 0.302 377 V C -0.340 175.744 176.094 -0.016 0.000 1.035 377 V CA -0.662 61.589 62.300 -0.082 0.000 0.873 377 V CB 0.656 32.428 31.823 -0.086 0.000 0.992 377 V HN 0.850 nan 8.190 nan 0.000 0.428 378 H N 1.627 120.711 119.070 0.024 0.000 2.839 378 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 378 H C 0.792 176.131 175.328 0.018 0.000 1.224 378 H CA 0.661 56.719 56.048 0.016 0.000 1.144 378 H CB -1.090 28.679 29.762 0.012 0.000 1.372 378 H HN 0.968 nan 8.280 nan 0.000 0.408 379 D N 0.020 120.470 120.400 0.083 0.000 2.764 379 D HA -0.248 4.392 4.640 -0.000 0.000 0.223 379 D C 1.111 177.455 176.300 0.074 0.000 1.207 379 D CA 1.985 56.016 54.000 0.053 0.000 0.614 379 D CB -0.207 40.610 40.800 0.028 0.000 1.007 379 D HN 0.890 nan 8.370 nan 0.000 0.407 380 K N -3.152 117.314 120.400 0.110 0.000 2.585 380 K HA 0.127 4.447 4.320 -0.000 0.000 0.210 380 K C -0.198 176.519 176.600 0.195 0.000 1.504 380 K CA -0.328 56.043 56.287 0.139 0.000 1.029 380 K CB 0.664 33.231 32.500 0.112 0.000 1.332 380 K HN 0.056 nan 8.250 nan 0.000 0.569 381 T N 2.315 116.962 114.554 0.156 0.000 2.809 381 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 381 T C -0.593 174.193 174.700 0.144 0.000 0.992 381 T CA -0.538 61.645 62.100 0.138 0.000 0.957 381 T CB 1.483 70.404 68.868 0.089 0.000 0.942 381 T HN 0.109 nan 8.240 nan 0.000 0.439 382 I N 3.709 124.397 120.570 0.196 0.000 2.325 382 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 382 I C 0.758 176.953 176.117 0.130 0.000 1.019 382 I CA -0.795 60.607 61.300 0.170 0.000 1.302 382 I CB 0.702 38.851 38.000 0.249 0.000 1.401 382 I HN 0.275 nan 8.210 nan 0.000 0.485 383 R N 7.109 127.675 120.500 0.109 0.000 2.438 383 R HA 0.424 4.764 4.340 -0.000 0.000 0.287 383 R C -0.814 175.585 176.300 0.166 0.000 1.077 383 R CA -0.369 55.797 56.100 0.109 0.000 1.034 383 R CB 0.740 31.086 30.300 0.078 0.000 0.993 383 R HN 0.554 nan 8.270 nan 0.000 0.459 384 L N 3.022 124.369 121.223 0.207 0.000 2.384 384 L HA 0.291 4.631 4.340 -0.000 0.000 0.261 384 L C -0.040 176.924 176.870 0.157 0.000 1.024 384 L CA -0.444 54.624 54.840 0.380 0.000 0.899 384 L CB 1.519 43.891 42.059 0.520 0.000 1.243 384 L HN 0.653 nan 8.230 nan 0.000 0.449 385 T N -0.481 114.064 114.554 -0.015 0.000 3.209 385 T HA 0.414 4.764 4.350 -0.000 0.000 0.366 385 T C -2.783 171.682 174.700 -0.392 0.000 1.293 385 T CA -1.770 60.219 62.100 -0.185 0.000 1.417 385 T CB 1.243 70.056 68.868 -0.091 0.000 1.013 385 T HN 0.091 nan 8.240 nan 0.000 0.572 386 P HA 0.464 nan 4.420 nan 0.000 0.279 386 P C -2.811 174.242 177.300 -0.412 0.000 1.252 386 P CA -2.015 60.609 63.100 -0.793 0.000 0.811 386 P CB 0.039 30.951 31.700 -1.314 0.000 1.035 387 P HA 0.080 nan 4.420 nan 0.000 0.268 387 P C 0.905 178.096 177.300 -0.183 0.000 1.208 387 P CA 0.315 63.296 63.100 -0.198 0.000 0.777 387 P CB 0.196 31.805 31.700 -0.151 0.000 0.875 388 L N 1.525 122.671 121.223 -0.129 0.000 2.551 388 L HA -0.062 4.278 4.340 -0.000 0.000 0.228 388 L C 1.745 178.570 176.870 -0.075 0.000 1.153 388 L CA 0.745 55.523 54.840 -0.103 0.000 0.851 388 L CB -0.850 41.167 42.059 -0.070 0.000 0.959 388 L HN 0.519 nan 8.230 nan 0.000 0.451 389 C N -2.033 117.229 119.300 -0.063 0.000 2.626 389 C HA 0.272 4.732 4.460 -0.000 0.000 0.266 389 C C 1.334 176.293 174.990 -0.052 0.000 1.317 389 C CA -1.372 57.627 59.018 -0.032 0.000 1.716 389 C CB -1.547 26.198 27.740 0.009 0.000 1.819 389 C HN 0.342 nan 8.230 nan 0.000 0.578 390 I N 2.255 122.767 120.570 -0.098 0.000 2.880 390 I HA 0.078 4.248 4.170 -0.000 0.000 0.296 390 I C 0.860 176.939 176.117 -0.063 0.000 1.220 390 I CA 1.156 62.394 61.300 -0.104 0.000 1.435 390 I CB 0.905 38.792 38.000 -0.189 0.000 1.339 390 I HN 0.374 nan 8.210 nan 0.000 0.583 391 T N 5.449 119.988 114.554 -0.026 0.000 2.912 391 T HA 0.175 4.525 4.350 -0.000 0.000 0.280 391 T C 1.016 175.710 174.700 -0.010 0.000 0.989 391 T CA -0.594 61.503 62.100 -0.005 0.000 0.995 391 T CB 1.520 70.405 68.868 0.028 0.000 1.077 391 T HN 0.727 nan 8.240 nan 0.000 0.531 392 K N 0.599 121.002 120.400 0.006 0.000 2.057 392 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 392 K C 1.971 178.591 176.600 0.032 0.000 1.049 392 K CA 1.875 58.171 56.287 0.016 0.000 0.931 392 K CB -0.125 32.393 32.500 0.029 0.000 0.714 392 K HN 0.725 nan 8.250 nan 0.000 0.440 393 E N 0.427 120.655 120.200 0.047 0.000 2.110 393 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 393 E C 2.019 178.668 176.600 0.081 0.000 0.988 393 E CA 1.272 57.712 56.400 0.066 0.000 0.804 393 E CB 0.141 29.886 29.700 0.075 0.000 0.745 393 E HN 0.359 nan 8.360 nan 0.000 0.458 394 Q N -0.219 119.636 119.800 0.091 0.000 2.079 394 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 394 Q C 2.212 178.179 176.000 -0.055 0.000 0.974 394 Q CA 0.932 56.811 55.803 0.126 0.000 0.840 394 Q CB -0.030 28.830 28.738 0.204 0.000 0.898 394 Q HN 0.254 nan 8.270 nan 0.000 0.430 395 L N 1.181 122.360 121.223 -0.074 0.000 2.093 395 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 395 L C 1.495 178.373 176.870 0.013 0.000 1.085 395 L CA 1.763 56.518 54.840 -0.142 0.000 0.755 395 L CB -0.440 41.500 42.059 -0.198 0.000 0.904 395 L HN 0.134 nan 8.230 nan 0.000 0.435 396 D N -0.754 119.677 120.400 0.051 0.000 2.117 396 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 396 D C 2.067 178.402 176.300 0.058 0.000 0.987 396 D CA 1.218 55.268 54.000 0.084 0.000 0.829 396 D CB 0.036 40.879 40.800 0.071 0.000 0.961 396 D HN 0.466 nan 8.370 nan 0.000 0.460 397 E N -0.040 120.179 120.200 0.032 0.000 2.110 397 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 397 E C 1.937 178.507 176.600 -0.051 0.000 0.988 397 E CA 0.894 57.310 56.400 0.028 0.000 0.804 397 E CB 0.042 29.803 29.700 0.102 0.000 0.745 397 E HN 0.209 nan 8.360 nan 0.000 0.458 398 C N 0.278 119.470 119.300 -0.181 0.000 2.440 398 C HA -0.072 4.388 4.460 -0.000 0.000 0.278 398 C C 2.771 177.738 174.990 -0.039 0.000 1.295 398 C CA 1.204 60.059 59.018 -0.273 0.000 1.738 398 C CB -1.081 26.422 27.740 -0.395 0.000 1.987 398 C HN 0.538 nan 8.230 nan 0.000 0.492 399 T N 0.716 115.343 114.554 0.122 0.000 2.720 399 T HA -0.154 4.195 4.350 -0.000 0.000 0.268 399 T C 1.748 176.486 174.700 0.063 0.000 1.037 399 T CA 1.413 63.611 62.100 0.165 0.000 1.144 399 T CB -0.240 68.742 68.868 0.190 0.000 0.864 399 T HN 0.531 nan 8.240 nan 0.000 0.444 400 E N 0.755 120.982 120.200 0.045 0.000 2.072 400 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 400 E C 2.258 178.876 176.600 0.029 0.000 0.982 400 E CA 0.535 56.957 56.400 0.037 0.000 0.803 400 E CB -0.418 29.306 29.700 0.040 0.000 0.755 400 E HN 0.520 nan 8.360 nan 0.000 0.453 401 I N 0.787 121.362 120.570 0.008 0.000 2.194 401 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 401 I C 2.330 178.453 176.117 0.011 0.000 1.093 401 I CA 1.120 62.421 61.300 0.001 0.000 1.355 401 I CB -0.267 37.712 38.000 -0.035 0.000 1.046 401 I HN 0.052 nan 8.210 nan 0.000 0.413 402 I N -0.408 120.164 120.570 0.003 0.000 2.233 402 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 402 I C 2.464 178.631 176.117 0.082 0.000 1.093 402 I CA 0.968 62.289 61.300 0.035 0.000 1.380 402 I CB -0.277 37.741 38.000 0.030 0.000 1.067 402 I HN -0.017 nan 8.210 nan 0.000 0.413 403 V N 1.000 120.953 119.914 0.066 0.000 2.358 403 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 403 V C 2.524 178.672 176.094 0.089 0.000 1.047 403 V CA 1.736 64.081 62.300 0.074 0.000 1.035 403 V CB -0.659 31.192 31.823 0.047 0.000 0.658 403 V HN 0.389 nan 8.190 nan 0.000 0.452 404 K N -0.199 120.247 120.400 0.076 0.000 2.057 404 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 404 K C 2.185 178.858 176.600 0.121 0.000 1.049 404 K CA 2.024 58.361 56.287 0.083 0.000 0.931 404 K CB -0.255 32.280 32.500 0.059 0.000 0.714 404 K HN 0.492 nan 8.250 nan 0.000 0.440 405 T N 0.669 115.296 114.554 0.122 0.000 2.777 405 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 405 T C 1.870 176.763 174.700 0.321 0.000 1.040 405 T CA 1.281 63.485 62.100 0.173 0.000 1.141 405 T CB -0.059 68.885 68.868 0.127 0.000 0.868 405 T HN -0.007 nan 8.240 nan 0.000 0.444 406 V N 1.337 121.411 119.914 0.266 0.000 2.358 406 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 406 V C 2.419 178.688 176.094 0.292 0.000 1.047 406 V CA 1.484 63.971 62.300 0.313 0.000 1.035 406 V CB -0.466 31.539 31.823 0.303 0.000 0.658 406 V HN 0.436 nan 8.190 nan 0.000 0.452 407 K N -0.623 119.898 120.400 0.202 0.000 2.152 407 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 407 K C 2.023 178.685 176.600 0.104 0.000 1.048 407 K CA 1.801 58.167 56.287 0.133 0.000 0.933 407 K CB -0.363 32.192 32.500 0.091 0.000 0.721 407 K HN 0.455 nan 8.250 nan 0.000 0.447 408 F N 0.329 120.257 119.950 -0.037 0.000 2.161 408 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 408 F C 1.302 176.906 175.800 -0.327 0.000 1.089 408 F CA 1.451 59.318 58.000 -0.222 0.000 1.282 408 F CB -0.011 38.768 39.000 -0.369 0.000 1.010 408 F HN -0.090 nan 8.300 nan 0.000 0.485 409 F N 0.469 120.533 119.950 0.191 0.000 2.765 409 F HA 0.146 4.673 4.527 -0.000 0.000 0.302 409 F C 0.450 176.259 175.800 0.014 0.000 1.111 409 F CA 0.292 58.347 58.000 0.091 0.000 1.359 409 F CB -0.381 38.668 39.000 0.081 0.000 1.097 409 F HN -0.097 nan 8.300 nan 0.000 0.577 410 D N 0.000 120.476 120.400 0.126 0.000 6.856 410 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 410 D CA 0.000 54.049 54.000 0.082 0.000 0.868 410 D CB 0.000 40.829 40.800 0.049 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683