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_E DATA FIRST_RESID 7 DATA SEQUENCE KTPEDYINNE LKYGAHNYDP IPVVLKRAKG VFVYDVNDKR YYDFLSAYSS DATA SEQUENCE VNQGHCHPNI LNAMINQAKN LTICSRAFFS VPLGICERYL TNLLGYDKVL DATA SEQUENCE MMNTGAEANE TAYKLCRKWG YEVKKIPENM AKIVVCXXXX 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 0.000 176.688 176.600 0.147 0.000 0.988 7 K CA 0.000 56.304 56.287 0.029 0.000 0.838 7 K CB 0.000 32.331 32.500 -0.282 0.000 1.064 8 T N 0.869 115.461 114.554 0.062 0.000 2.899 8 T HA 0.238 4.618 4.350 0.050 0.000 0.284 8 T C -1.938 172.890 174.700 0.214 0.000 1.004 8 T CA -2.078 60.091 62.100 0.115 0.000 1.043 8 T CB 0.736 69.635 68.868 0.053 0.000 1.013 8 T HN 0.160 nan 8.240 nan 0.000 0.518 9 P HA -0.075 nan 4.420 nan 0.000 0.216 9 P C 1.080 178.475 177.300 0.158 0.000 1.150 9 P CA 1.249 64.463 63.100 0.190 0.000 0.843 9 P CB 0.190 31.952 31.700 0.104 0.000 0.787 10 E N -0.980 119.277 120.200 0.094 0.000 2.106 10 E HA -0.166 4.215 4.350 0.050 0.000 0.192 10 E C 1.631 178.255 176.600 0.039 0.000 0.984 10 E CA 0.871 57.304 56.400 0.056 0.000 0.806 10 E CB -0.387 29.331 29.700 0.031 0.000 0.750 10 E HN 0.209 nan 8.360 nan 0.000 0.458 11 D N -0.172 120.233 120.400 0.008 0.000 2.116 11 D HA -0.192 4.478 4.640 0.050 0.000 0.193 11 D C 1.590 177.829 176.300 -0.101 0.000 0.998 11 D CA 1.277 55.224 54.000 -0.089 0.000 0.836 11 D CB -0.312 40.359 40.800 -0.215 0.000 0.951 11 D HN 0.288 nan 8.370 nan 0.000 0.449 12 Y N 0.445 120.762 120.300 0.028 0.000 2.200 12 Y HA -0.037 4.543 4.550 0.051 0.000 0.290 12 Y C 2.477 178.396 175.900 0.032 0.000 1.137 12 Y CA 0.464 58.583 58.100 0.032 0.000 1.163 12 Y CB -0.154 38.319 38.460 0.022 0.000 0.988 12 Y HN -0.044 nan 8.280 nan 0.000 0.518 13 I N 0.126 120.804 120.570 0.180 0.000 2.142 13 I HA -0.358 3.842 4.170 0.050 0.000 0.240 13 I C 1.745 177.900 176.117 0.064 0.000 1.078 13 I CA 1.452 62.811 61.300 0.098 0.000 1.343 13 I CB -0.445 37.591 38.000 0.061 0.000 1.046 13 I HN 0.280 nan 8.210 nan 0.000 0.405 14 N N 0.977 119.702 118.700 0.042 0.000 2.223 14 N HA -0.212 4.559 4.740 0.050 0.000 0.185 14 N C 1.565 177.092 175.510 0.027 0.000 1.016 14 N CA 1.327 54.387 53.050 0.016 0.000 0.863 14 N CB -0.767 37.719 38.487 -0.001 0.000 0.983 14 N HN 0.353 nan 8.380 nan 0.000 0.429 15 N N 1.054 119.792 118.700 0.063 0.000 2.084 15 N HA -0.125 4.645 4.740 0.050 0.000 0.190 15 N C 1.387 177.010 175.510 0.189 0.000 1.030 15 N CA 1.239 54.372 53.050 0.137 0.000 0.849 15 N CB 0.037 38.610 38.487 0.144 0.000 1.012 15 N HN 0.308 nan 8.380 nan 0.000 0.423 16 E N -0.175 120.121 120.200 0.161 0.000 2.072 16 E HA -0.118 4.262 4.350 0.050 0.000 0.191 16 E C 1.973 178.663 176.600 0.150 0.000 0.985 16 E CA 0.832 57.330 56.400 0.163 0.000 0.801 16 E CB -0.106 29.674 29.700 0.133 0.000 0.750 16 E HN 0.444 nan 8.360 nan 0.000 0.452 17 L N 0.855 122.136 121.223 0.096 0.000 2.127 17 L HA -0.204 4.166 4.340 0.050 0.000 0.211 17 L C 2.621 179.596 176.870 0.175 0.000 1.089 17 L CA 1.203 56.110 54.840 0.112 0.000 0.757 17 L CB -0.433 41.605 42.059 -0.036 0.000 0.899 17 L HN 0.069 nan 8.230 nan 0.000 0.434 18 K N -0.205 120.192 120.400 -0.005 0.000 2.044 18 K HA -0.145 4.205 4.320 0.050 0.000 0.204 18 K C 1.796 178.215 176.600 -0.302 0.000 1.049 18 K CA 1.392 57.538 56.287 -0.236 0.000 0.945 18 K CB 0.006 32.204 32.500 -0.503 0.000 0.724 18 K HN 0.158 nan 8.250 nan 0.000 0.440 19 Y N -0.472 119.866 120.300 0.064 0.000 2.449 19 Y HA 0.307 4.887 4.550 0.050 0.000 0.254 19 Y C 0.864 176.789 175.900 0.042 0.000 1.140 19 Y CA -0.052 58.072 58.100 0.041 0.000 1.272 19 Y CB 1.026 39.506 38.460 0.034 0.000 1.114 19 Y HN 0.021 nan 8.280 nan 0.000 0.525 20 G N -0.011 108.898 108.800 0.182 0.000 2.420 20 G HA2 0.600 4.590 3.960 0.050 0.000 0.331 20 G HA3 0.600 4.590 3.960 0.050 0.000 0.331 20 G C -0.578 174.387 174.900 0.108 0.000 1.168 20 G CA -0.513 44.675 45.100 0.146 0.000 0.936 20 G HN 0.238 nan 8.290 nan 0.000 0.479 21 A N 0.791 123.649 122.820 0.063 0.000 2.555 21 A HA 0.265 4.615 4.320 0.050 0.000 0.233 21 A C 0.247 177.923 177.584 0.153 0.000 1.060 21 A CA -0.009 52.033 52.037 0.009 0.000 0.759 21 A CB -0.005 19.005 19.000 0.015 0.000 0.995 21 A HN 0.721 nan 8.150 nan 0.000 0.506 22 H N 2.210 121.288 119.070 0.014 0.000 2.672 22 H HA 0.060 4.646 4.556 0.050 0.000 0.262 22 H C 0.866 176.180 175.328 -0.024 0.000 1.577 22 H CA 0.091 56.145 56.048 0.012 0.000 1.183 22 H CB -0.382 29.379 29.762 -0.001 0.000 1.546 22 H HN 0.770 nan 8.280 nan 0.000 0.502 23 N N -0.219 118.521 118.700 0.067 0.000 2.463 23 N HA -0.104 4.666 4.740 0.050 0.000 0.181 23 N C -0.335 174.916 175.510 -0.432 0.000 1.078 23 N CA 0.302 53.253 53.050 -0.165 0.000 0.902 23 N CB 0.209 38.570 38.487 -0.210 0.000 0.970 23 N HN 0.216 nan 8.380 nan 0.000 0.451 24 Y N -0.314 120.009 120.300 0.039 0.000 2.499 24 Y HA 0.379 4.959 4.550 0.050 0.000 0.347 24 Y C -0.664 175.240 175.900 0.007 0.000 0.987 24 Y CA -1.359 56.752 58.100 0.020 0.000 1.044 24 Y CB 1.842 40.313 38.460 0.019 0.000 1.245 24 Y HN -0.184 nan 8.280 nan 0.000 0.461 25 D N 3.251 123.743 120.400 0.153 0.000 2.483 25 D HA 0.374 5.044 4.640 0.050 0.000 0.281 25 D C -2.583 173.765 176.300 0.080 0.000 1.174 25 D CA -1.731 52.315 54.000 0.076 0.000 0.938 25 D CB 0.359 41.178 40.800 0.031 0.000 1.002 25 D HN 0.250 nan 8.370 nan 0.000 0.501 26 P HA 0.265 nan 4.420 nan 0.000 0.274 26 P C 0.149 177.454 177.300 0.009 0.000 1.237 26 P CA -0.743 62.382 63.100 0.040 0.000 0.793 26 P CB 0.746 32.453 31.700 0.013 0.000 0.977 27 I N 3.079 123.643 120.570 -0.009 0.000 2.821 27 I HA -0.055 4.145 4.170 0.050 0.000 0.294 27 I C -1.427 174.665 176.117 -0.042 0.000 1.210 27 I CA -1.453 59.829 61.300 -0.032 0.000 1.430 27 I CB -0.586 37.380 38.000 -0.057 0.000 1.356 27 I HN 0.286 nan 8.210 nan 0.000 0.563 28 P HA 0.076 nan 4.420 nan 0.000 0.246 28 P C -0.510 176.766 177.300 -0.039 0.000 1.675 28 P CA 0.205 63.292 63.100 -0.022 0.000 0.908 28 P CB -0.284 31.413 31.700 -0.005 0.000 1.890 29 V N 0.624 120.487 119.914 -0.084 0.000 2.495 29 V HA 0.287 4.437 4.120 0.050 0.000 0.298 29 V C 0.299 176.328 176.094 -0.109 0.000 1.031 29 V CA -0.891 61.331 62.300 -0.129 0.000 0.871 29 V CB 2.558 34.198 31.823 -0.305 0.000 0.988 29 V HN -0.125 nan 8.190 nan 0.000 0.432 30 V N 5.857 125.723 119.914 -0.080 0.000 2.293 30 V HA 0.358 4.508 4.120 0.050 0.000 0.275 30 V C -0.234 175.782 176.094 -0.130 0.000 1.021 30 V CA -0.474 61.761 62.300 -0.110 0.000 0.815 30 V CB 1.031 32.786 31.823 -0.113 0.000 1.025 30 V HN 0.546 nan 8.190 nan 0.000 0.448 31 L N 5.507 126.651 121.223 -0.132 0.000 2.371 31 L HA 0.442 4.813 4.340 0.050 0.000 0.272 31 L C 1.071 177.870 176.870 -0.117 0.000 1.124 31 L CA 0.394 55.172 54.840 -0.102 0.000 0.816 31 L CB 1.252 43.243 42.059 -0.113 0.000 1.129 31 L HN 0.801 nan 8.230 nan 0.000 0.448 32 K N 1.528 121.887 120.400 -0.069 0.000 2.502 32 K HA 0.320 4.670 4.320 0.050 0.000 0.211 32 K C 0.572 177.150 176.600 -0.037 0.000 1.259 32 K CA -0.362 55.877 56.287 -0.080 0.000 0.983 32 K CB 1.110 33.554 32.500 -0.092 0.000 1.054 32 K HN 0.417 nan 8.250 nan 0.000 0.572 33 R N 0.149 120.661 120.500 0.019 0.000 2.710 33 R HA 0.680 5.051 4.340 0.050 0.000 0.270 33 R C -2.045 174.341 176.300 0.143 0.000 1.021 33 R CA -0.525 55.604 56.100 0.049 0.000 0.889 33 R CB 2.473 32.772 30.300 -0.001 0.000 1.243 33 R HN 0.212 nan 8.270 nan 0.000 0.464 34 A N 2.139 125.025 122.820 0.109 0.000 2.605 34 A HA 0.641 4.992 4.320 0.050 0.000 0.294 34 A C -1.929 175.747 177.584 0.154 0.000 1.062 34 A CA -0.608 51.455 52.037 0.043 0.000 0.682 34 A CB 2.061 20.768 19.000 -0.487 0.000 1.278 34 A HN 0.496 nan 8.150 nan 0.000 0.410 35 K N 0.586 121.134 120.400 0.247 0.000 2.587 35 K HA 0.561 4.911 4.320 0.050 0.000 0.256 35 K C 0.635 177.384 176.600 0.247 0.000 0.974 35 K CA 1.111 57.551 56.287 0.255 0.000 0.855 35 K CB 0.939 33.585 32.500 0.242 0.000 1.292 35 K HN 2.518 nan 8.250 nan 0.000 0.444 36 G N 1.805 110.718 108.800 0.189 0.000 2.698 36 G HA2 -0.376 3.614 3.960 0.050 0.000 0.337 36 G HA3 -0.376 3.614 3.960 0.050 0.000 0.337 36 G C 0.709 175.647 174.900 0.064 0.000 1.196 36 G CA 0.518 45.680 45.100 0.103 0.000 0.965 36 G HN 0.743 nan 8.290 nan 0.000 0.550 37 V N 1.174 121.024 119.914 -0.108 0.000 3.506 37 V HA 0.421 4.571 4.120 0.050 0.000 0.263 37 V C 0.615 176.438 176.094 -0.451 0.000 1.203 37 V CA 0.949 63.050 62.300 -0.332 0.000 1.133 37 V CB -0.323 31.175 31.823 -0.543 0.000 0.802 37 V HN 0.311 nan 8.190 nan 0.000 0.459 38 F N -0.352 119.584 119.950 -0.023 0.000 2.492 38 F HA 0.651 5.209 4.527 0.051 0.000 0.327 38 F C -0.093 175.516 175.800 -0.318 0.000 1.079 38 F CA -1.075 56.772 58.000 -0.254 0.000 0.967 38 F CB 1.817 40.557 39.000 -0.432 0.000 1.169 38 F HN -0.167 nan 8.300 nan 0.000 0.472 39 V N -0.136 119.640 119.914 -0.231 0.000 2.914 39 V HA 0.649 4.800 4.120 0.050 0.000 0.314 39 V C -1.804 174.053 176.094 -0.394 0.000 1.084 39 V CA -1.094 61.045 62.300 -0.268 0.000 0.963 39 V CB 1.854 33.556 31.823 -0.203 0.000 1.025 39 V HN 0.629 nan 8.190 nan 0.000 0.432 40 Y N 2.062 122.384 120.300 0.036 0.000 2.361 40 Y HA 0.645 5.225 4.550 0.050 0.000 0.337 40 Y C 0.056 175.985 175.900 0.048 0.000 0.965 40 Y CA -0.879 57.253 58.100 0.052 0.000 1.091 40 Y CB 1.455 39.904 38.460 -0.019 0.000 1.182 40 Y HN 0.974 nan 8.280 nan 0.000 0.450 41 D N 0.396 120.942 120.400 0.244 0.000 2.451 41 D HA 0.099 4.769 4.640 0.050 0.000 0.259 41 D C 1.210 177.561 176.300 0.085 0.000 1.201 41 D CA -0.515 53.570 54.000 0.142 0.000 1.028 41 D CB 0.628 41.549 40.800 0.201 0.000 1.095 41 D HN 0.354 nan 8.370 nan 0.000 0.539 42 V N -1.998 117.933 119.914 0.029 0.000 2.720 42 V HA -0.136 4.015 4.120 0.050 0.000 0.256 42 V C 1.038 177.168 176.094 0.060 0.000 1.082 42 V CA 1.327 63.640 62.300 0.022 0.000 1.101 42 V CB -0.967 30.866 31.823 0.016 0.000 0.693 42 V HN 0.417 nan 8.190 nan 0.000 0.479 43 N N 0.141 118.884 118.700 0.071 0.000 2.322 43 N HA 0.045 4.815 4.740 0.050 0.000 0.194 43 N C 0.155 175.689 175.510 0.041 0.000 1.126 43 N CA 0.780 53.863 53.050 0.055 0.000 0.845 43 N CB -0.246 38.275 38.487 0.056 0.000 0.976 43 N HN 0.577 nan 8.380 nan 0.000 0.475 44 D N 0.034 120.469 120.400 0.057 0.000 2.837 44 D HA -0.194 4.476 4.640 0.050 0.000 0.230 44 D C 0.007 176.340 176.300 0.055 0.000 1.152 44 D CA 0.847 54.885 54.000 0.063 0.000 0.736 44 D CB -1.212 39.594 40.800 0.010 0.000 1.084 44 D HN 0.337 nan 8.370 nan 0.000 0.429 45 K N 0.683 121.101 120.400 0.031 0.000 2.276 45 K HA 0.268 4.618 4.320 0.050 0.000 0.283 45 K C 0.396 176.870 176.600 -0.210 0.000 1.044 45 K CA -0.428 55.779 56.287 -0.132 0.000 0.944 45 K CB 0.950 33.332 32.500 -0.196 0.000 1.012 45 K HN 0.018 nan 8.250 nan 0.000 0.472 46 R N 3.571 123.855 120.500 -0.360 0.000 2.312 46 R HA 0.241 4.611 4.340 0.050 0.000 0.311 46 R C -1.226 174.742 176.300 -0.553 0.000 1.004 46 R CA -0.368 55.443 56.100 -0.482 0.000 0.902 46 R CB 0.497 30.496 30.300 -0.502 0.000 1.073 46 R HN 0.509 nan 8.270 nan 0.000 0.457 47 Y N 2.293 122.462 120.300 -0.220 0.000 2.536 47 Y HA 0.302 4.882 4.550 0.050 0.000 0.347 47 Y C -0.708 175.221 175.900 0.048 0.000 1.000 47 Y CA -1.008 57.067 58.100 -0.041 0.000 1.051 47 Y CB 0.951 39.403 38.460 -0.012 0.000 1.259 47 Y HN 0.424 nan 8.280 nan 0.000 0.468 48 Y N 1.081 121.568 120.300 0.311 0.000 2.377 48 Y HA 0.121 4.701 4.550 0.050 0.000 0.330 48 Y C 0.352 176.385 175.900 0.221 0.000 1.108 48 Y CA -0.111 58.119 58.100 0.216 0.000 1.308 48 Y CB 0.520 39.103 38.460 0.206 0.000 1.216 48 Y HN 0.486 nan 8.280 nan 0.000 0.518 49 D N 3.242 123.817 120.400 0.293 0.000 2.339 49 D HA 0.078 4.748 4.640 0.050 0.000 0.241 49 D C -0.645 175.813 176.300 0.263 0.000 1.183 49 D CA -0.055 54.079 54.000 0.224 0.000 0.859 49 D CB 0.168 41.079 40.800 0.185 0.000 1.067 49 D HN 0.363 nan 8.370 nan 0.000 0.484 50 F N 3.558 123.512 119.950 0.006 0.000 2.668 50 F HA 0.217 4.775 4.527 0.052 0.000 0.297 50 F C 1.170 176.923 175.800 -0.079 0.000 1.124 50 F CA -0.218 57.763 58.000 -0.032 0.000 1.353 50 F CB 0.344 39.341 39.000 -0.005 0.000 0.992 50 F HN 0.362 nan 8.300 nan 0.000 0.524 51 L N -1.166 120.027 121.223 -0.050 0.000 2.624 51 L HA 0.230 4.600 4.340 0.050 0.000 0.222 51 L C 1.325 178.052 176.870 -0.239 0.000 1.046 51 L CA 0.777 55.493 54.840 -0.206 0.000 0.872 51 L CB 0.040 41.915 42.059 -0.306 0.000 1.190 51 L HN -0.039 nan 8.230 nan 0.000 0.487 52 S N 0.627 116.224 115.700 -0.172 0.000 3.561 52 S HA -0.212 4.289 4.470 0.050 0.000 0.318 52 S C 0.804 175.304 174.600 -0.166 0.000 1.181 52 S CA 0.978 59.064 58.200 -0.191 0.000 0.916 52 S CB -2.262 60.819 63.200 -0.198 0.000 0.966 52 S HN 1.373 nan 8.310 nan 0.000 0.550 53 A N -1.003 121.725 122.820 -0.155 0.000 2.687 53 A HA -0.192 4.158 4.320 0.050 0.000 0.299 53 A C 0.592 178.198 177.584 0.037 0.000 1.497 53 A CA 1.441 53.437 52.037 -0.068 0.000 0.751 53 A CB -2.315 16.683 19.000 -0.003 0.000 1.048 53 A HN 1.847 nan 8.150 nan 0.000 0.464 54 Y N -2.422 117.856 120.300 -0.037 0.000 3.589 54 Y HA -0.206 4.374 4.550 0.050 0.000 0.218 54 Y C 1.325 177.201 175.900 -0.041 0.000 1.234 54 Y CA 1.566 59.647 58.100 -0.033 0.000 1.576 54 Y CB -2.223 36.223 38.460 -0.025 0.000 1.487 54 Y HN 1.546 nan 8.280 nan 0.000 0.616 55 S N -3.492 112.209 115.700 0.001 0.000 2.827 55 S HA -0.280 4.220 4.470 0.050 0.000 0.269 55 S C 1.488 176.075 174.600 -0.023 0.000 1.323 55 S CA 0.813 58.998 58.200 -0.024 0.000 1.176 55 S CB -1.446 61.754 63.200 0.000 0.000 1.436 55 S HN 0.624 nan 8.310 nan 0.000 0.673 56 S N 0.600 116.294 115.700 -0.010 0.000 2.382 56 S HA -0.086 4.414 4.470 0.050 0.000 0.228 56 S C 1.459 176.030 174.600 -0.049 0.000 1.027 56 S CA 1.555 59.747 58.200 -0.013 0.000 0.991 56 S CB -0.070 63.132 63.200 0.004 0.000 0.823 56 S HN 1.102 nan 8.310 nan 0.000 0.469 57 V N 0.407 120.245 119.914 -0.126 0.000 2.966 57 V HA 0.414 4.564 4.120 0.050 0.000 0.378 57 V C 0.666 176.664 176.094 -0.159 0.000 1.279 57 V CA -0.509 61.683 62.300 -0.181 0.000 1.439 57 V CB -0.542 31.026 31.823 -0.424 0.000 1.451 57 V HN 0.097 nan 8.190 nan 0.000 0.570 58 N N 2.043 120.682 118.700 -0.101 0.000 2.132 58 N HA -0.222 4.548 4.740 0.050 0.000 0.191 58 N C 1.516 176.986 175.510 -0.067 0.000 1.015 58 N CA 1.966 54.964 53.050 -0.087 0.000 0.864 58 N CB -0.258 38.194 38.487 -0.059 0.000 1.006 58 N HN 0.711 nan 8.380 nan 0.000 0.430 59 Q N -0.172 119.602 119.800 -0.044 0.000 2.482 59 Q HA 0.311 4.681 4.340 0.050 0.000 0.209 59 Q C 0.628 176.671 176.000 0.072 0.000 0.961 59 Q CA 0.389 56.192 55.803 -0.001 0.000 0.945 59 Q CB -0.030 28.680 28.738 -0.046 0.000 1.012 59 Q HN 0.366 nan 8.270 nan 0.000 0.515 60 G N 0.138 108.930 108.800 -0.015 0.000 2.733 60 G HA2 -0.216 3.774 3.960 0.050 0.000 0.686 60 G HA3 -0.216 3.774 3.960 0.050 0.000 0.686 60 G C -1.065 173.837 174.900 0.004 0.000 1.373 60 G CA -0.913 44.176 45.100 -0.018 0.000 0.838 60 G HN 0.281 nan 8.290 nan 0.000 0.588 61 H N -0.428 118.675 119.070 0.054 0.000 2.928 61 H HA 0.179 4.766 4.556 0.051 0.000 0.338 61 H C 1.672 177.063 175.328 0.105 0.000 1.047 61 H CA 1.189 57.276 56.048 0.065 0.000 1.435 61 H CB 0.287 30.078 29.762 0.048 0.000 1.428 61 H HN 1.273 nan 8.280 nan 0.000 0.590 62 C N 2.986 122.438 119.300 0.253 0.000 4.235 62 C HA -0.195 4.295 4.460 0.050 0.000 0.301 62 C C 1.130 176.277 174.990 0.260 0.000 1.409 62 C CA 0.109 59.274 59.018 0.245 0.000 2.024 62 C CB -3.036 24.792 27.740 0.147 0.000 1.286 62 C HN 0.784 nan 8.230 nan 0.000 0.746 63 H N 2.385 121.583 119.070 0.212 0.000 3.187 63 H HA 0.042 4.629 4.556 0.052 0.000 0.286 63 H C -0.624 174.749 175.328 0.076 0.000 0.944 63 H CA -0.148 55.966 56.048 0.110 0.000 1.429 63 H CB 1.024 30.821 29.762 0.058 0.000 1.483 63 H HN 0.348 nan 8.280 nan 0.000 0.555 64 P HA -0.130 nan 4.420 nan 0.000 0.220 64 P C 0.891 178.268 177.300 0.128 0.000 1.148 64 P CA 0.832 63.981 63.100 0.082 0.000 0.803 64 P CB 0.596 32.294 31.700 -0.004 0.000 0.782 65 N N 0.044 118.911 118.700 0.279 0.000 2.216 65 N HA -0.025 4.745 4.740 0.050 0.000 0.183 65 N C 1.931 177.439 175.510 -0.003 0.000 1.017 65 N CA 0.843 53.974 53.050 0.135 0.000 0.861 65 N CB -0.688 37.883 38.487 0.141 0.000 0.986 65 N HN 0.253 nan 8.380 nan 0.000 0.428 66 I N 0.227 120.763 120.570 -0.057 0.000 2.353 66 I HA -0.182 4.019 4.170 0.050 0.000 0.248 66 I C 2.123 178.046 176.117 -0.323 0.000 1.119 66 I CA 0.459 61.588 61.300 -0.285 0.000 1.417 66 I CB -0.181 37.528 38.000 -0.485 0.000 1.078 66 I HN 0.044 nan 8.210 nan 0.000 0.421 67 L N 1.351 122.463 121.223 -0.185 0.000 2.012 67 L HA -0.218 4.152 4.340 0.050 0.000 0.210 67 L C 2.230 179.099 176.870 -0.002 0.000 1.073 67 L CA 1.949 56.785 54.840 -0.006 0.000 0.748 67 L CB -0.919 41.224 42.059 0.139 0.000 0.891 67 L HN 0.210 nan 8.230 nan 0.000 0.431 68 N N 0.118 118.816 118.700 -0.003 0.000 2.069 68 N HA -0.192 4.578 4.740 0.050 0.000 0.191 68 N C 1.827 177.323 175.510 -0.022 0.000 1.031 68 N CA 1.732 54.780 53.050 -0.003 0.000 0.852 68 N CB -0.449 38.041 38.487 0.004 0.000 1.018 68 N HN 0.539 nan 8.380 nan 0.000 0.423 69 A N 1.591 124.381 122.820 -0.051 0.000 1.940 69 A HA -0.164 4.186 4.320 0.050 0.000 0.219 69 A C 2.289 179.839 177.584 -0.056 0.000 1.176 69 A CA 1.465 53.462 52.037 -0.067 0.000 0.631 69 A CB -0.582 18.357 19.000 -0.103 0.000 0.814 69 A HN 0.313 nan 8.150 nan 0.000 0.446 70 M N -0.505 119.065 119.600 -0.051 0.000 2.067 70 M HA -0.131 4.379 4.480 0.050 0.000 0.260 70 M C 2.011 178.323 176.300 0.019 0.000 1.069 70 M CA 1.941 57.238 55.300 -0.004 0.000 1.117 70 M CB -0.323 32.307 32.600 0.049 0.000 1.334 70 M HN 0.453 nan 8.290 nan 0.000 0.407 71 I N 0.675 121.258 120.570 0.023 0.000 2.179 71 I HA -0.352 3.848 4.170 0.050 0.000 0.242 71 I C 1.929 178.054 176.117 0.013 0.000 1.088 71 I CA 1.202 62.518 61.300 0.026 0.000 1.357 71 I CB -0.850 37.166 38.000 0.027 0.000 1.051 71 I HN 0.387 nan 8.210 nan 0.000 0.409 72 N N 0.471 119.171 118.700 0.000 0.000 2.166 72 N HA -0.231 4.539 4.740 0.050 0.000 0.186 72 N C 1.845 177.350 175.510 -0.008 0.000 1.019 72 N CA 1.197 54.244 53.050 -0.005 0.000 0.856 72 N CB -0.338 38.141 38.487 -0.013 0.000 0.993 72 N HN 0.378 nan 8.380 nan 0.000 0.426 73 Q N 0.996 120.788 119.800 -0.014 0.000 2.049 73 Q HA 0.156 4.526 4.340 0.050 0.000 0.198 73 Q C 1.871 177.872 176.000 0.001 0.000 0.971 73 Q CA 1.602 57.396 55.803 -0.015 0.000 0.833 73 Q CB -0.525 28.192 28.738 -0.035 0.000 0.896 73 Q HN 0.285 nan 8.270 nan 0.000 0.434 74 A N 1.124 123.953 122.820 0.015 0.000 2.024 74 A HA -0.240 4.110 4.320 0.050 0.000 0.220 74 A C 1.857 179.458 177.584 0.029 0.000 1.164 74 A CA 1.944 54.001 52.037 0.034 0.000 0.643 74 A CB -0.674 18.359 19.000 0.056 0.000 0.806 74 A HN 0.588 nan 8.150 nan 0.000 0.451 75 K N -0.856 119.557 120.400 0.021 0.000 2.283 75 K HA -0.013 4.337 4.320 0.050 0.000 0.202 75 K C 1.323 177.931 176.600 0.012 0.000 1.048 75 K CA 1.422 57.719 56.287 0.017 0.000 0.948 75 K CB -0.131 32.376 32.500 0.013 0.000 0.742 75 K HN 0.364 nan 8.250 nan 0.000 0.458 76 N N 0.114 118.819 118.700 0.009 0.000 2.508 76 N HA 0.181 4.951 4.740 0.050 0.000 0.186 76 N C -0.204 175.310 175.510 0.007 0.000 1.034 76 N CA 0.433 53.486 53.050 0.005 0.000 0.885 76 N CB 0.733 39.220 38.487 -0.000 0.000 1.135 76 N HN 0.096 nan 8.380 nan 0.000 0.435 77 L N 0.686 121.915 121.223 0.010 0.000 2.705 77 L HA 0.115 4.485 4.340 0.050 0.000 0.260 77 L C 0.274 177.155 176.870 0.018 0.000 0.921 77 L CA 0.061 54.908 54.840 0.013 0.000 0.948 77 L CB 1.899 43.963 42.059 0.008 0.000 1.427 77 L HN 0.093 nan 8.230 nan 0.000 0.432 78 T N 1.556 116.130 114.554 0.033 0.000 2.999 78 T HA 0.359 4.739 4.350 0.050 0.000 0.247 78 T C 0.307 175.035 174.700 0.047 0.000 1.012 78 T CA 0.050 62.182 62.100 0.054 0.000 1.048 78 T CB 0.841 69.770 68.868 0.102 0.000 1.020 78 T HN 0.359 nan 8.240 nan 0.000 0.478 79 I N 0.522 121.105 120.570 0.022 0.000 2.753 79 I HA 0.443 4.644 4.170 0.050 0.000 0.291 79 I C -0.419 175.693 176.117 -0.007 0.000 1.425 79 I CA -0.917 60.365 61.300 -0.030 0.000 1.039 79 I CB 1.837 39.760 38.000 -0.129 0.000 1.349 79 I HN 0.356 nan 8.210 nan 0.000 0.430 80 C N 3.248 122.555 119.300 0.011 0.000 3.785 80 C HA 0.707 5.197 4.460 0.050 0.000 0.312 80 C C 0.675 175.739 174.990 0.123 0.000 1.566 80 C CA 0.007 59.091 59.018 0.109 0.000 1.837 80 C CB -1.337 26.506 27.740 0.172 0.000 2.826 80 C HN 1.482 nan 8.230 nan 0.000 0.667 81 S N 0.947 116.626 115.700 -0.036 0.000 3.832 81 S HA -0.158 4.342 4.470 0.050 0.000 0.719 81 S C -0.000 174.506 174.600 -0.156 0.000 1.382 81 S CA 0.250 58.376 58.200 -0.124 0.000 1.406 81 S CB -0.644 62.466 63.200 -0.151 0.000 0.425 81 S HN 0.670 nan 8.310 nan 0.000 0.834 82 R N 1.192 121.571 120.500 -0.203 0.000 2.335 82 R HA 0.367 4.737 4.340 0.050 0.000 0.223 82 R C 2.211 178.293 176.300 -0.363 0.000 0.940 82 R CA 0.757 56.709 56.100 -0.246 0.000 1.086 82 R CB -1.379 28.807 30.300 -0.190 0.000 1.073 82 R HN 0.852 nan 8.270 nan 0.000 0.504 83 A N 0.473 122.982 122.820 -0.519 0.000 2.015 83 A HA 0.013 4.363 4.320 0.050 0.000 0.219 83 A C 0.275 177.309 177.584 -0.916 0.000 1.163 83 A CA 1.044 52.591 52.037 -0.817 0.000 0.646 83 A CB -0.040 18.218 19.000 -1.236 0.000 0.806 83 A HN 0.115 nan 8.150 nan 0.000 0.448 84 F N -3.353 116.513 119.950 -0.140 0.000 2.664 84 F HA 0.695 5.252 4.527 0.049 0.000 0.329 84 F C -0.372 175.313 175.800 -0.192 0.000 1.090 84 F CA -2.000 55.943 58.000 -0.094 0.000 0.978 84 F CB 0.606 39.604 39.000 -0.004 0.000 1.378 84 F HN -0.072 nan 8.300 nan 0.000 0.495 85 F N 0.361 120.428 119.950 0.196 0.000 2.399 85 F HA 0.615 5.164 4.527 0.037 0.000 0.328 85 F C 0.358 176.206 175.800 0.079 0.000 1.084 85 F CA -0.565 57.492 58.000 0.096 0.000 1.053 85 F CB 1.830 40.868 39.000 0.064 0.000 1.209 85 F HN 0.401 nan 8.300 nan 0.000 0.502 86 S N 0.186 116.034 115.700 0.247 0.000 2.542 86 S HA 0.486 4.986 4.470 0.050 0.000 0.293 86 S C 0.222 174.893 174.600 0.117 0.000 1.089 86 S CA -0.800 57.485 58.200 0.141 0.000 0.961 86 S CB 1.545 64.793 63.200 0.079 0.000 1.062 86 S HN 0.355 nan 8.310 nan 0.000 0.483 87 V N 2.267 122.222 119.914 0.069 0.000 2.252 87 V HA -0.084 4.066 4.120 0.050 0.000 0.249 87 V C -0.703 175.411 176.094 0.033 0.000 1.056 87 V CA 2.106 64.431 62.300 0.041 0.000 1.022 87 V CB -1.819 30.015 31.823 0.018 0.000 0.641 87 V HN 0.764 nan 8.190 nan 0.000 0.445 88 P HA -0.118 nan 4.420 nan 0.000 0.220 88 P C 1.802 179.105 177.300 0.006 0.000 1.148 88 P CA 0.856 63.955 63.100 -0.002 0.000 0.803 88 P CB -0.058 31.627 31.700 -0.025 0.000 0.782 89 L N 0.185 121.424 121.223 0.026 0.000 1.989 89 L HA -0.070 4.300 4.340 0.050 0.000 0.211 89 L C 2.270 179.167 176.870 0.045 0.000 1.071 89 L CA 2.500 57.358 54.840 0.030 0.000 0.749 89 L CB -1.694 40.392 42.059 0.045 0.000 0.890 89 L HN -0.013 nan 8.230 nan 0.000 0.431 90 G N -0.555 108.284 108.800 0.065 0.000 2.422 90 G HA2 -0.227 3.763 3.960 0.050 0.000 0.218 90 G HA3 -0.227 3.763 3.960 0.050 0.000 0.218 90 G C 1.653 176.585 174.900 0.054 0.000 1.146 90 G CA 1.052 46.191 45.100 0.065 0.000 0.769 90 G HN 0.493 nan 8.290 nan 0.000 0.547 91 I N 0.151 120.746 120.570 0.042 0.000 2.226 91 I HA -0.212 3.988 4.170 0.050 0.000 0.245 91 I C 2.914 179.072 176.117 0.067 0.000 1.100 91 I CA 0.891 62.217 61.300 0.045 0.000 1.374 91 I CB -0.404 37.605 38.000 0.015 0.000 1.057 91 I HN 0.336 nan 8.210 nan 0.000 0.413 92 C N 1.391 120.713 119.300 0.036 0.000 2.453 92 C HA -0.146 4.344 4.460 0.050 0.000 0.277 92 C C 2.681 177.734 174.990 0.104 0.000 1.262 92 C CA 1.210 60.256 59.018 0.046 0.000 1.718 92 C CB -0.951 26.785 27.740 -0.006 0.000 2.031 92 C HN 0.468 nan 8.230 nan 0.000 0.480 93 E N 0.111 120.356 120.200 0.074 0.000 2.038 93 E HA -0.255 4.125 4.350 0.050 0.000 0.195 93 E C 2.514 179.163 176.600 0.082 0.000 1.000 93 E CA 1.366 57.808 56.400 0.070 0.000 0.803 93 E CB -0.435 29.299 29.700 0.056 0.000 0.750 93 E HN 0.588 nan 8.360 nan 0.000 0.448 94 R N 0.291 120.840 120.500 0.082 0.000 2.096 94 R HA -0.229 4.141 4.340 0.050 0.000 0.240 94 R C 2.313 178.662 176.300 0.081 0.000 1.139 94 R CA 1.688 57.831 56.100 0.070 0.000 0.952 94 R CB -0.476 29.863 30.300 0.064 0.000 0.854 94 R HN 0.277 nan 8.270 nan 0.000 0.436 95 Y N 1.068 121.371 120.300 0.005 0.000 2.097 95 Y HA -0.245 4.333 4.550 0.047 0.000 0.282 95 Y C 2.199 178.103 175.900 0.007 0.000 1.152 95 Y CA 1.997 60.098 58.100 0.002 0.000 1.136 95 Y CB -0.374 38.082 38.460 -0.007 0.000 0.975 95 Y HN 0.061 nan 8.280 nan 0.000 0.498 96 L N -0.530 120.804 121.223 0.184 0.000 2.027 96 L HA -0.231 4.140 4.340 0.050 0.000 0.206 96 L C 2.648 179.532 176.870 0.023 0.000 1.074 96 L CA 2.045 56.945 54.840 0.100 0.000 0.745 96 L CB -0.845 41.283 42.059 0.116 0.000 0.898 96 L HN 0.457 nan 8.230 nan 0.000 0.433 97 T N -3.193 111.385 114.554 0.040 0.000 2.746 97 T HA -0.163 4.217 4.350 0.050 0.000 0.267 97 T C 1.623 176.336 174.700 0.021 0.000 1.039 97 T CA 1.604 63.739 62.100 0.058 0.000 1.142 97 T CB -0.495 68.408 68.868 0.058 0.000 0.866 97 T HN 0.216 nan 8.240 nan 0.000 0.444 98 N N 1.220 119.898 118.700 -0.036 0.000 2.142 98 N HA 0.098 4.868 4.740 0.050 0.000 0.186 98 N C 1.868 177.309 175.510 -0.115 0.000 1.023 98 N CA 0.612 53.616 53.050 -0.076 0.000 0.852 98 N CB -0.646 37.786 38.487 -0.092 0.000 0.998 98 N HN 0.249 nan 8.380 nan 0.000 0.424 99 L N -0.100 121.009 121.223 -0.190 0.000 2.083 99 L HA -0.060 4.310 4.340 0.050 0.000 0.209 99 L C 1.050 177.891 176.870 -0.048 0.000 1.083 99 L CA 1.462 56.188 54.840 -0.189 0.000 0.752 99 L CB -0.127 41.742 42.059 -0.316 0.000 0.899 99 L HN 0.169 nan 8.230 nan 0.000 0.433 100 L N -0.639 120.597 121.223 0.021 0.000 2.616 100 L HA 0.275 4.645 4.340 0.050 0.000 0.229 100 L C 1.169 178.121 176.870 0.137 0.000 1.110 100 L CA 0.803 55.723 54.840 0.134 0.000 0.884 100 L CB 0.075 42.247 42.059 0.188 0.000 1.115 100 L HN 0.376 nan 8.230 nan 0.000 0.481 101 G N -0.690 108.125 108.800 0.026 0.000 2.289 101 G HA2 -0.312 3.679 3.960 0.050 0.000 0.280 101 G HA3 -0.312 3.679 3.960 0.050 0.000 0.280 101 G C -0.401 174.312 174.900 -0.312 0.000 1.089 101 G CA -0.198 44.829 45.100 -0.122 0.000 0.939 101 G HN 0.223 nan 8.290 nan 0.000 0.499 102 Y N -1.157 119.133 120.300 -0.017 0.000 2.545 102 Y HA 0.469 5.031 4.550 0.020 0.000 0.348 102 Y C 1.126 177.019 175.900 -0.011 0.000 1.002 102 Y CA -0.850 57.242 58.100 -0.015 0.000 1.039 102 Y CB 1.421 39.868 38.460 -0.022 0.000 1.271 102 Y HN 0.045 nan 8.280 nan 0.000 0.467 103 D N 0.813 121.301 120.400 0.147 0.000 2.117 103 D HA -0.044 4.626 4.640 0.050 0.000 0.198 103 D C -0.141 176.208 176.300 0.082 0.000 0.982 103 D CA 1.649 55.700 54.000 0.084 0.000 0.828 103 D CB 0.288 41.129 40.800 0.069 0.000 0.967 103 D HN 0.423 nan 8.370 nan 0.000 0.464 104 K N -0.571 119.884 120.400 0.092 0.000 2.482 104 K HA 0.584 4.934 4.320 0.050 0.000 0.257 104 K C -1.433 175.186 176.600 0.031 0.000 0.969 104 K CA -0.733 55.588 56.287 0.056 0.000 0.842 104 K CB 3.722 36.250 32.500 0.046 0.000 1.359 104 K HN -0.223 nan 8.250 nan 0.000 0.441 105 V N 2.501 122.425 119.914 0.017 0.000 2.876 105 V HA 0.535 4.685 4.120 0.050 0.000 0.312 105 V C -1.939 174.147 176.094 -0.012 0.000 1.085 105 V CA -0.930 61.364 62.300 -0.010 0.000 0.945 105 V CB 1.944 33.767 31.823 0.001 0.000 1.017 105 V HN 0.565 nan 8.190 nan 0.000 0.428 106 L N 7.244 128.448 121.223 -0.032 0.000 2.316 106 L HA 0.648 5.019 4.340 0.050 0.000 0.280 106 L C -0.463 176.385 176.870 -0.036 0.000 1.006 106 L CA -0.419 54.401 54.840 -0.033 0.000 0.836 106 L CB 1.478 43.510 42.059 -0.044 0.000 1.221 106 L HN 0.625 nan 8.230 nan 0.000 0.418 107 M N 5.638 125.223 119.600 -0.025 0.000 2.211 107 M HA 0.420 4.930 4.480 0.050 0.000 0.356 107 M C -0.117 176.172 176.300 -0.017 0.000 1.216 107 M CA 0.159 55.448 55.300 -0.017 0.000 1.134 107 M CB 1.271 33.867 32.600 -0.008 0.000 1.564 107 M HN 0.533 nan 8.290 nan 0.000 0.463 108 M N 1.783 121.378 119.600 -0.008 0.000 2.826 108 M HA 0.420 4.930 4.480 0.050 0.000 0.284 108 M C 0.730 177.056 176.300 0.044 0.000 1.191 108 M CA -0.506 54.797 55.300 0.006 0.000 0.745 108 M CB 0.754 33.341 32.600 -0.022 0.000 1.750 108 M HN 0.489 nan 8.290 nan 0.000 0.434 109 N N -0.030 118.702 118.700 0.052 0.000 2.511 109 N HA 0.063 4.833 4.740 0.050 0.000 0.190 109 N C 0.461 175.990 175.510 0.032 0.000 1.037 109 N CA 0.788 53.883 53.050 0.074 0.000 0.895 109 N CB 0.404 38.937 38.487 0.076 0.000 1.149 109 N HN 0.784 nan 8.380 nan 0.000 0.437 110 T N -2.977 111.579 114.554 0.004 0.000 2.930 110 T HA 0.562 4.942 4.350 0.050 0.000 0.290 110 T C 1.244 175.926 174.700 -0.031 0.000 1.052 110 T CA -0.511 61.580 62.100 -0.014 0.000 1.017 110 T CB 2.031 70.886 68.868 -0.021 0.000 1.137 110 T HN 0.058 nan 8.240 nan 0.000 0.511 111 G N 0.256 109.033 108.800 -0.038 0.000 2.418 111 G HA2 0.014 4.004 3.960 0.050 0.000 0.217 111 G HA3 0.014 4.004 3.960 0.050 0.000 0.217 111 G C 1.720 176.578 174.900 -0.070 0.000 1.158 111 G CA 0.840 45.908 45.100 -0.053 0.000 0.771 111 G HN 1.139 nan 8.290 nan 0.000 0.545 112 A N 0.962 123.747 122.820 -0.059 0.000 1.908 112 A HA -0.087 4.263 4.320 0.050 0.000 0.218 112 A C 2.160 179.694 177.584 -0.083 0.000 1.181 112 A CA 2.035 54.035 52.037 -0.062 0.000 0.627 112 A CB -0.449 18.531 19.000 -0.034 0.000 0.818 112 A HN 0.476 nan 8.150 nan 0.000 0.445 113 E N -0.436 119.727 120.200 -0.062 0.000 2.110 113 E HA -0.094 4.286 4.350 0.050 0.000 0.193 113 E C 2.282 178.817 176.600 -0.107 0.000 0.988 113 E CA 0.888 57.250 56.400 -0.064 0.000 0.804 113 E CB -0.268 29.411 29.700 -0.036 0.000 0.745 113 E HN 0.645 nan 8.360 nan 0.000 0.458 114 A N 1.597 124.349 122.820 -0.113 0.000 1.898 114 A HA -0.186 4.164 4.320 0.050 0.000 0.216 114 A C 1.851 179.305 177.584 -0.216 0.000 1.181 114 A CA 1.265 53.221 52.037 -0.134 0.000 0.620 114 A CB -0.343 18.593 19.000 -0.107 0.000 0.819 114 A HN 0.121 nan 8.150 nan 0.000 0.442 115 N N 0.275 118.809 118.700 -0.277 0.000 2.058 115 N HA -0.133 4.637 4.740 0.050 0.000 0.191 115 N C 1.597 176.522 175.510 -0.976 0.000 1.037 115 N CA 1.527 54.254 53.050 -0.540 0.000 0.848 115 N CB -0.412 37.832 38.487 -0.406 0.000 1.021 115 N HN 0.446 nan 8.380 nan 0.000 0.422 116 E N 0.333 120.187 120.200 -0.577 0.000 2.110 116 E HA -0.081 4.299 4.350 0.050 0.000 0.193 116 E C 1.894 178.389 176.600 -0.175 0.000 0.988 116 E CA 1.000 57.206 56.400 -0.325 0.000 0.804 116 E CB -0.698 28.975 29.700 -0.045 0.000 0.745 116 E HN 0.398 nan 8.360 nan 0.000 0.458 117 T N 1.484 115.938 114.554 -0.166 0.000 2.708 117 T HA -0.108 4.272 4.350 0.050 0.000 0.266 117 T C 2.009 176.662 174.700 -0.079 0.000 1.037 117 T CA 1.570 63.613 62.100 -0.094 0.000 1.146 117 T CB -0.303 68.506 68.868 -0.098 0.000 0.865 117 T HN 0.294 nan 8.240 nan 0.000 0.435 118 A N 0.812 123.543 122.820 -0.148 0.000 1.892 118 A HA -0.161 4.189 4.320 0.050 0.000 0.218 118 A C 2.058 179.675 177.584 0.055 0.000 1.188 118 A CA 1.689 53.673 52.037 -0.089 0.000 0.631 118 A CB -1.269 17.650 19.000 -0.135 0.000 0.822 118 A HN 0.711 nan 8.150 nan 0.000 0.447 119 Y N -0.157 120.177 120.300 0.057 0.000 2.097 119 Y HA -0.266 4.315 4.550 0.052 0.000 0.282 119 Y C 2.611 178.543 175.900 0.054 0.000 1.152 119 Y CA 1.465 59.609 58.100 0.073 0.000 1.136 119 Y CB -0.289 38.277 38.460 0.178 0.000 0.975 119 Y HN 0.249 nan 8.280 nan 0.000 0.498 120 K N -0.023 120.514 120.400 0.227 0.000 2.057 120 K HA -0.200 4.150 4.320 0.050 0.000 0.207 120 K C 1.945 178.624 176.600 0.132 0.000 1.049 120 K CA 1.377 57.763 56.287 0.164 0.000 0.931 120 K CB -0.399 32.180 32.500 0.132 0.000 0.714 120 K HN 0.152 nan 8.250 nan 0.000 0.440 121 L N 1.314 122.596 121.223 0.099 0.000 1.970 121 L HA -0.238 4.132 4.340 0.050 0.000 0.212 121 L C 2.096 179.044 176.870 0.131 0.000 1.071 121 L CA 1.837 56.732 54.840 0.092 0.000 0.751 121 L CB -0.778 41.303 42.059 0.037 0.000 0.889 121 L HN 0.212 nan 8.230 nan 0.000 0.432 122 C N -0.086 119.276 119.300 0.103 0.000 2.401 122 C HA -0.162 4.328 4.460 0.050 0.000 0.276 122 C C 2.817 177.893 174.990 0.144 0.000 1.233 122 C CA 1.121 60.204 59.018 0.109 0.000 1.753 122 C CB -1.218 26.557 27.740 0.059 0.000 2.029 122 C HN 0.518 nan 8.230 nan 0.000 0.478 123 R N 0.692 121.236 120.500 0.073 0.000 2.066 123 R HA -0.133 4.238 4.340 0.050 0.000 0.232 123 R C 2.242 178.534 176.300 -0.014 0.000 1.131 123 R CA 1.411 57.485 56.100 -0.043 0.000 0.955 123 R CB -0.336 29.987 30.300 0.038 0.000 0.851 123 R HN 0.428 nan 8.270 nan 0.000 0.432 124 K N 0.025 120.519 120.400 0.157 0.000 2.097 124 K HA -0.199 4.151 4.320 0.050 0.000 0.206 124 K C 1.669 178.371 176.600 0.169 0.000 1.049 124 K CA 1.399 57.810 56.287 0.207 0.000 0.933 124 K CB -0.296 32.312 32.500 0.179 0.000 0.717 124 K HN 0.234 nan 8.250 nan 0.000 0.442 125 W N 0.416 121.719 121.300 0.005 0.000 2.358 125 W HA -0.063 4.623 4.660 0.043 0.000 0.303 125 W C 1.796 178.291 176.519 -0.040 0.000 1.208 125 W CA 2.035 59.378 57.345 -0.003 0.000 1.274 125 W CB -0.717 28.741 29.460 -0.004 0.000 1.138 125 W HN 0.128 nan 8.180 nan 0.000 0.515 126 G N -0.396 108.438 108.800 0.058 0.000 2.446 126 G HA2 -0.357 3.633 3.960 0.050 0.000 0.217 126 G HA3 -0.357 3.633 3.960 0.050 0.000 0.217 126 G C 1.132 175.810 174.900 -0.369 0.000 1.168 126 G CA 1.465 46.419 45.100 -0.242 0.000 0.771 126 G HN 0.387 nan 8.290 nan 0.000 0.551 127 Y N 0.223 120.473 120.300 -0.082 0.000 2.243 127 Y HA 0.173 4.753 4.550 0.049 0.000 0.293 127 Y C 2.749 178.567 175.900 -0.136 0.000 1.124 127 Y CA 1.127 59.172 58.100 -0.090 0.000 1.159 127 Y CB -0.333 38.105 38.460 -0.038 0.000 1.008 127 Y HN 0.201 nan 8.280 nan 0.000 0.527 128 E N -0.562 119.635 120.200 -0.005 0.000 2.170 128 E HA -0.043 4.337 4.350 0.050 0.000 0.191 128 E C 1.915 178.405 176.600 -0.183 0.000 0.981 128 E CA 0.856 57.222 56.400 -0.056 0.000 0.830 128 E CB 0.099 29.792 29.700 -0.011 0.000 0.775 128 E HN 0.196 nan 8.360 nan 0.000 0.470 129 V N -0.384 119.281 119.914 -0.416 0.000 2.743 129 V HA 0.053 4.203 4.120 0.050 0.000 0.237 129 V C 1.919 177.660 176.094 -0.587 0.000 1.113 129 V CA 0.768 62.734 62.300 -0.557 0.000 1.141 129 V CB -0.072 31.212 31.823 -0.897 0.000 0.873 129 V HN 0.020 nan 8.190 nan 0.000 0.486 130 K N 0.380 120.278 120.400 -0.836 0.000 2.432 130 K HA -0.041 4.310 4.320 0.050 0.000 0.196 130 K C 0.113 176.558 176.600 -0.259 0.000 1.038 130 K CA 0.331 56.295 56.287 -0.539 0.000 0.986 130 K CB 0.179 32.335 32.500 -0.574 0.000 0.782 130 K HN 0.132 nan 8.250 nan 0.000 0.485 131 K N 0.641 120.913 120.400 -0.214 0.000 3.150 131 K HA -0.205 4.145 4.320 0.050 0.000 0.267 131 K C -0.568 176.013 176.600 -0.031 0.000 1.028 131 K CA 0.712 56.949 56.287 -0.084 0.000 0.753 131 K CB -2.449 30.009 32.500 -0.070 0.000 1.288 131 K HN 0.323 nan 8.250 nan 0.000 0.473 132 I N 1.672 122.224 120.570 -0.030 0.000 2.648 132 I HA 0.004 4.204 4.170 0.050 0.000 0.284 132 I C -1.511 174.711 176.117 0.175 0.000 1.153 132 I CA -1.780 59.535 61.300 0.023 0.000 1.426 132 I CB 0.253 38.198 38.000 -0.091 0.000 1.381 132 I HN -0.066 nan 8.210 nan 0.000 0.571 133 P HA -0.005 nan 4.420 nan 0.000 0.265 133 P C -0.640 176.768 177.300 0.180 0.000 1.193 133 P CA -0.154 63.014 63.100 0.112 0.000 0.765 133 P CB 0.285 32.022 31.700 0.061 0.000 0.823 134 E N 3.600 123.819 120.200 0.030 0.000 2.568 134 E HA -0.127 4.253 4.350 0.050 0.000 0.262 134 E C 0.832 177.412 176.600 -0.034 0.000 0.961 134 E CA 0.799 57.083 56.400 -0.194 0.000 0.945 134 E CB -0.206 29.336 29.700 -0.263 0.000 0.924 134 E HN 0.451 nan 8.360 nan 0.000 0.467 135 N N 0.964 119.648 118.700 -0.027 0.000 2.965 135 N HA -0.193 4.578 4.740 0.050 0.000 0.232 135 N C 0.646 176.272 175.510 0.194 0.000 0.913 135 N CA 1.225 54.345 53.050 0.118 0.000 0.981 135 N CB -0.706 37.797 38.487 0.026 0.000 1.077 135 N HN 0.378 nan 8.380 nan 0.000 0.589 136 M N -0.037 119.714 119.600 0.251 0.000 2.509 136 M HA 0.258 4.768 4.480 0.050 0.000 0.250 136 M C 0.993 177.325 176.300 0.052 0.000 1.132 136 M CA 0.064 55.439 55.300 0.126 0.000 1.080 136 M CB -0.534 32.121 32.600 0.092 0.000 1.408 136 M HN 0.193 nan 8.290 nan 0.000 0.484 137 A N 2.487 125.317 122.820 0.016 0.000 2.545 137 A HA 0.098 4.448 4.320 0.050 0.000 0.253 137 A C 0.439 177.932 177.584 -0.150 0.000 1.074 137 A CA 0.442 52.347 52.037 -0.220 0.000 0.760 137 A CB -0.238 18.392 19.000 -0.616 0.000 1.005 137 A HN 0.353 nan 8.150 nan 0.000 0.506 138 K N 3.405 123.718 120.400 -0.145 0.000 2.270 138 K HA 0.625 4.975 4.320 0.050 0.000 0.255 138 K C -1.346 175.129 176.600 -0.208 0.000 0.936 138 K CA -0.516 55.669 56.287 -0.170 0.000 0.809 138 K CB 0.950 33.396 32.500 -0.090 0.000 1.131 138 K HN 0.673 nan 8.250 nan 0.000 0.427 139 I N 4.068 124.406 120.570 -0.388 0.000 2.354 139 I HA 0.213 4.413 4.170 0.050 0.000 0.292 139 I C -0.377 175.666 176.117 -0.124 0.000 0.989 139 I CA -1.103 60.002 61.300 -0.325 0.000 1.188 139 I CB 1.949 39.577 38.000 -0.620 0.000 1.342 139 I HN 0.252 nan 8.210 nan 0.000 0.457 140 V N 7.278 127.242 119.914 0.082 0.000 2.481 140 V HA 0.487 4.638 4.120 0.050 0.000 0.286 140 V C -0.027 176.285 176.094 0.363 0.000 1.042 140 V CA -0.454 61.988 62.300 0.236 0.000 0.928 140 V CB 1.954 33.928 31.823 0.252 0.000 0.986 140 V HN 0.491 nan 8.190 nan 0.000 0.462 141 V N 4.258 124.373 119.914 0.336 0.000 3.160 141 V HA 0.588 4.738 4.120 0.050 0.000 0.310 141 V C -0.311 175.967 176.094 0.307 0.000 1.181 141 V CA -0.309 62.152 62.300 0.269 0.000 1.047 141 V CB 2.580 34.542 31.823 0.232 0.000 1.068 141 V HN 1.053 nan 8.190 nan 0.000 0.441 174 S N 3.141 118.942 115.700 0.169 0.000 2.526 174 S HA 0.712 5.212 4.470 0.050 0.000 0.293 174 S C -1.208 173.480 174.600 0.147 0.000 1.092 174 S CA -0.708 57.564 58.200 0.119 0.000 0.980 174 S CB 1.346 64.582 63.200 0.060 0.000 1.048 174 S HN 0.524 nan 8.310 nan 0.000 0.483 175 K N 1.843 122.313 120.400 0.117 0.000 2.156 175 K HA 0.737 5.087 4.320 0.050 0.000 0.250 175 K C -1.354 175.312 176.600 0.110 0.000 0.955 175 K CA -0.855 55.508 56.287 0.127 0.000 0.855 175 K CB 2.030 34.589 32.500 0.097 0.000 1.101 175 K HN 0.385 nan 8.250 nan 0.000 0.434 176 V N 3.048 123.048 119.914 0.144 0.000 2.851 176 V HA 0.321 4.471 4.120 0.050 0.000 0.307 176 V C -2.640 173.542 176.094 0.146 0.000 1.129 176 V CA -2.296 60.074 62.300 0.117 0.000 0.932 176 V CB 2.197 34.076 31.823 0.092 0.000 1.024 176 V HN 0.557 nan 8.190 nan 0.000 0.426 177 P HA 0.052 nan 4.420 nan 0.000 0.264 177 P C -1.149 176.247 177.300 0.160 0.000 1.179 177 P CA 0.422 63.585 63.100 0.106 0.000 0.763 177 P CB 0.022 31.751 31.700 0.048 0.000 0.806 178 Y N 2.466 122.778 120.300 0.020 0.000 2.379 178 Y HA 0.058 4.637 4.550 0.049 0.000 0.337 178 Y C 1.310 177.076 175.900 -0.223 0.000 1.238 178 Y CA 0.446 58.529 58.100 -0.028 0.000 1.405 178 Y CB 0.098 38.536 38.460 -0.036 0.000 1.310 178 Y HN 0.515 nan 8.280 nan 0.000 0.569 179 D N 2.553 122.204 120.400 -1.247 0.000 2.751 179 D HA -0.236 4.434 4.640 0.050 0.000 0.233 179 D C -1.415 174.546 176.300 -0.565 0.000 1.149 179 D CA 1.296 54.428 54.000 -1.446 0.000 0.682 179 D CB -1.170 39.111 40.800 -0.864 0.000 1.068 179 D HN 0.587 nan 8.370 nan 0.000 0.429 180 D N 0.238 120.483 120.400 -0.258 0.000 2.363 180 D HA 0.188 4.858 4.640 0.050 0.000 0.258 180 D C 1.519 177.844 176.300 0.041 0.000 1.259 180 D CA -0.520 53.446 54.000 -0.057 0.000 0.921 180 D CB 0.126 40.904 40.800 -0.036 0.000 1.201 180 D HN 0.183 nan 8.370 nan 0.000 0.524 181 L N 1.752 123.017 121.223 0.069 0.000 2.201 181 L HA -0.112 4.258 4.340 0.050 0.000 0.212 181 L C 1.702 178.561 176.870 -0.019 0.000 1.105 181 L CA 0.922 55.785 54.840 0.038 0.000 0.775 181 L CB 0.106 42.189 42.059 0.040 0.000 0.913 181 L HN 0.256 nan 8.230 nan 0.000 0.440 182 E N 0.535 120.726 120.200 -0.016 0.000 2.028 182 E HA -0.168 4.212 4.350 0.050 0.000 0.191 182 E C 2.327 178.900 176.600 -0.045 0.000 0.988 182 E CA 1.397 57.781 56.400 -0.026 0.000 0.799 182 E CB -0.390 29.298 29.700 -0.019 0.000 0.755 182 E HN 0.401 nan 8.360 nan 0.000 0.447 183 A N 1.361 124.156 122.820 -0.043 0.000 1.933 183 A HA -0.147 4.204 4.320 0.050 0.000 0.218 183 A C 2.156 179.683 177.584 -0.094 0.000 1.175 183 A CA 1.053 53.058 52.037 -0.052 0.000 0.628 183 A CB -0.664 18.319 19.000 -0.027 0.000 0.814 183 A HN 0.267 nan 8.150 nan 0.000 0.444 184 L N -0.248 120.900 121.223 -0.124 0.000 2.017 184 L HA -0.203 4.167 4.340 0.050 0.000 0.208 184 L C 2.449 179.175 176.870 -0.240 0.000 1.073 184 L CA 2.687 57.379 54.840 -0.246 0.000 0.745 184 L CB -0.713 41.144 42.059 -0.337 0.000 0.894 184 L HN 0.694 nan 8.230 nan 0.000 0.432 185 E N -0.214 119.887 120.200 -0.165 0.000 2.204 185 E HA -0.312 4.068 4.350 0.050 0.000 0.195 185 E C 1.960 178.413 176.600 -0.245 0.000 0.990 185 E CA 1.514 57.824 56.400 -0.150 0.000 0.821 185 E CB 0.071 29.756 29.700 -0.025 0.000 0.750 185 E HN 0.552 nan 8.360 nan 0.000 0.477 186 E N 0.008 120.103 120.200 -0.176 0.000 2.072 186 E HA -0.171 4.209 4.350 0.050 0.000 0.190 186 E C 1.930 178.415 176.600 -0.192 0.000 0.982 186 E CA 1.006 57.307 56.400 -0.164 0.000 0.803 186 E CB 0.135 29.776 29.700 -0.098 0.000 0.755 186 E HN 0.199 nan 8.360 nan 0.000 0.453 187 E N 0.434 120.528 120.200 -0.175 0.000 2.072 187 E HA -0.134 4.247 4.350 0.050 0.000 0.191 187 E C 2.189 178.668 176.600 -0.201 0.000 0.985 187 E CA 0.729 57.038 56.400 -0.151 0.000 0.801 187 E CB -0.075 29.560 29.700 -0.109 0.000 0.750 187 E HN 0.396 nan 8.360 nan 0.000 0.452 188 L N 0.592 121.645 121.223 -0.284 0.000 2.362 188 L HA -0.110 4.260 4.340 0.050 0.000 0.219 188 L C 2.274 178.848 176.870 -0.494 0.000 1.134 188 L CA 0.780 55.435 54.840 -0.308 0.000 0.807 188 L CB -0.341 41.564 42.059 -0.256 0.000 0.927 188 L HN 0.047 nan 8.230 nan 0.000 0.447 189 K N 0.050 120.050 120.400 -0.666 0.000 2.147 189 K HA -0.157 4.193 4.320 0.050 0.000 0.205 189 K C 0.668 177.128 176.600 -0.234 0.000 1.049 189 K CA 0.569 56.504 56.287 -0.588 0.000 0.936 189 K CB -0.164 32.080 32.500 -0.426 0.000 0.722 189 K HN 0.126 nan 8.250 nan 0.000 0.446 190 D N 1.039 121.335 120.400 -0.174 0.000 2.368 190 D HA -0.012 4.658 4.640 0.050 0.000 0.268 190 D C -1.907 174.361 176.300 -0.053 0.000 1.298 190 D CA -1.801 52.146 54.000 -0.089 0.000 0.938 190 D CB 1.100 41.856 40.800 -0.073 0.000 1.101 190 D HN -0.100 nan 8.370 nan 0.000 0.509 191 P HA -0.134 nan 4.420 nan 0.000 0.221 191 P C 0.431 177.730 177.300 -0.002 0.000 1.141 191 P CA 0.817 63.919 63.100 0.002 0.000 0.794 191 P CB 0.207 31.910 31.700 0.005 0.000 0.764 192 N N -1.365 117.327 118.700 -0.014 0.000 2.398 192 N HA 0.010 4.781 4.740 0.050 0.000 0.188 192 N C 0.013 175.503 175.510 -0.034 0.000 1.122 192 N CA 0.223 53.261 53.050 -0.021 0.000 0.866 192 N CB -0.087 38.393 38.487 -0.013 0.000 0.970 192 N HN 0.055 nan 8.380 nan 0.000 0.462 193 V N 1.874 121.777 119.914 -0.018 0.000 2.508 193 V HA -0.003 4.147 4.120 0.050 0.000 0.281 193 V C 1.591 177.716 176.094 0.052 0.000 1.041 193 V CA -0.346 61.950 62.300 -0.006 0.000 1.016 193 V CB 0.950 32.767 31.823 -0.010 0.000 0.984 193 V HN 0.416 nan 8.190 nan 0.000 0.478 194 C N 2.423 121.754 119.300 0.051 0.000 2.820 194 C HA 0.787 5.277 4.460 0.050 0.000 0.323 194 C C 0.810 175.878 174.990 0.130 0.000 1.279 194 C CA 0.161 59.288 59.018 0.182 0.000 1.790 194 C CB -0.611 27.208 27.740 0.133 0.000 2.328 194 C HN 0.987 nan 8.230 nan 0.000 0.579 195 A N -0.166 122.694 122.820 0.068 0.000 2.604 195 A HA 0.692 5.042 4.320 0.050 0.000 0.295 195 A C -1.751 175.940 177.584 0.179 0.000 1.067 195 A CA -0.166 51.917 52.037 0.076 0.000 0.683 195 A CB 0.859 19.877 19.000 0.031 0.000 1.281 195 A HN 0.564 nan 8.150 nan 0.000 0.407 196 F N 1.843 121.823 119.950 0.050 0.000 2.477 196 F HA 0.723 5.281 4.527 0.050 0.000 0.335 196 F C -0.996 174.899 175.800 0.158 0.000 1.130 196 F CA -1.573 56.479 58.000 0.086 0.000 0.948 196 F CB 1.457 40.491 39.000 0.057 0.000 1.154 196 F HN 0.530 nan 8.300 nan 0.000 0.439 197 I N 7.800 128.194 120.570 -0.294 0.000 2.378 197 I HA 0.740 4.940 4.170 0.050 0.000 0.291 197 I C -1.830 173.981 176.117 -0.510 0.000 0.992 197 I CA -0.660 60.477 61.300 -0.272 0.000 1.154 197 I CB 1.373 39.387 38.000 0.023 0.000 1.315 197 I HN 0.467 nan 8.210 nan 0.000 0.448 198 V N 6.902 126.597 119.914 -0.365 0.000 2.932 198 V HA 0.489 4.639 4.120 0.050 0.000 0.307 198 V C -0.924 175.196 176.094 0.043 0.000 1.147 198 V CA -0.478 61.703 62.300 -0.199 0.000 0.951 198 V CB 2.062 33.720 31.823 -0.276 0.000 1.031 198 V HN 0.860 nan 8.190 nan 0.000 0.426 199 E N 6.442 126.715 120.200 0.122 0.000 2.229 199 E HA 0.374 4.755 4.350 0.050 0.000 0.283 199 E C -1.855 174.902 176.600 0.261 0.000 1.030 199 E CA -1.883 54.593 56.400 0.126 0.000 0.836 199 E CB 2.020 31.748 29.700 0.046 0.000 1.068 199 E HN 0.548 nan 8.360 nan 0.000 0.401 200 P HA -0.122 nan 4.420 nan 0.000 0.217 200 P C -0.343 177.147 177.300 0.318 0.000 1.148 200 P CA 1.363 64.628 63.100 0.275 0.000 0.828 200 P CB 0.219 32.058 31.700 0.231 0.000 0.783 201 I N -1.420 119.293 120.570 0.237 0.000 2.548 201 I HA 0.160 4.360 4.170 0.050 0.000 0.287 201 I C -0.159 175.988 176.117 0.050 0.000 1.103 201 I CA -0.811 60.604 61.300 0.191 0.000 1.049 201 I CB 2.227 40.321 38.000 0.157 0.000 1.232 201 I HN -0.310 nan 8.210 nan 0.000 0.429 202 Q N 3.750 123.477 119.800 -0.123 0.000 2.262 202 Q HA 0.148 4.518 4.340 0.050 0.000 0.272 202 Q C 0.951 176.901 176.000 -0.084 0.000 1.076 202 Q CA 0.138 55.797 55.803 -0.240 0.000 0.905 202 Q CB 1.649 30.044 28.738 -0.571 0.000 1.182 202 Q HN 0.949 nan 8.270 nan 0.000 0.390 203 G N 2.640 111.419 108.800 -0.035 0.000 2.557 203 G HA2 -0.164 3.826 3.960 0.050 0.000 0.213 203 G HA3 -0.164 3.826 3.960 0.050 0.000 0.213 203 G C 0.763 175.680 174.900 0.027 0.000 1.221 203 G CA 0.082 45.192 45.100 0.017 0.000 0.832 203 G HN 0.496 nan 8.290 nan 0.000 0.556 204 E N 0.644 120.847 120.200 0.006 0.000 2.512 204 E HA 0.333 4.713 4.350 0.050 0.000 0.195 204 E C 2.069 178.687 176.600 0.029 0.000 1.083 204 E CA 0.427 56.821 56.400 -0.011 0.000 0.873 204 E CB 0.222 29.883 29.700 -0.064 0.000 0.897 204 E HN 0.358 nan 8.360 nan 0.000 0.514 205 A N -0.184 122.689 122.820 0.088 0.000 2.218 205 A HA 0.399 4.749 4.320 0.050 0.000 0.209 205 A C 1.343 179.049 177.584 0.204 0.000 1.168 205 A CA 0.614 52.772 52.037 0.202 0.000 0.804 205 A CB -0.016 18.998 19.000 0.023 0.000 0.834 205 A HN 0.221 nan 8.150 nan 0.000 0.482 206 G N -0.907 107.971 108.800 0.131 0.000 2.618 206 G HA2 0.103 4.093 3.960 0.050 0.000 0.180 206 G HA3 0.103 4.093 3.960 0.050 0.000 0.180 206 G C 0.199 175.134 174.900 0.059 0.000 1.092 206 G CA -0.344 44.822 45.100 0.110 0.000 0.856 206 G HN 1.328 nan 8.290 nan 0.000 0.496 207 V N -1.187 118.756 119.914 0.048 0.000 5.889 207 V HA -0.271 3.879 4.120 0.050 0.000 0.209 207 V C 0.930 177.047 176.094 0.039 0.000 0.681 207 V CA 1.489 63.815 62.300 0.044 0.000 0.547 207 V CB -1.393 30.465 31.823 0.059 0.000 0.309 207 V HN 0.803 nan 8.190 nan 0.000 0.471 208 I N 1.814 122.392 120.570 0.013 0.000 2.308 208 I HA 0.280 4.481 4.170 0.050 0.000 0.293 208 I C 0.401 176.601 176.117 0.139 0.000 1.078 208 I CA 0.250 61.577 61.300 0.045 0.000 1.292 208 I CB 1.208 39.198 38.000 -0.016 0.000 1.423 208 I HN 0.226 nan 8.210 nan 0.000 0.493 209 V N 9.345 129.340 119.914 0.136 0.000 2.488 209 V HA 0.275 4.425 4.120 0.050 0.000 0.277 209 V C -1.570 174.622 176.094 0.163 0.000 1.046 209 V CA -1.204 61.195 62.300 0.165 0.000 0.986 209 V CB 0.321 32.214 31.823 0.117 0.000 0.989 209 V HN 0.602 nan 8.190 nan 0.000 0.475 210 P HA 0.300 nan 4.420 nan 0.000 0.278 210 P C -0.280 177.008 177.300 -0.019 0.000 1.266 210 P CA -0.491 62.576 63.100 -0.056 0.000 0.807 210 P CB 0.734 32.291 31.700 -0.237 0.000 1.094 211 S N 0.072 115.727 115.700 -0.075 0.000 2.573 211 S HA 0.052 4.552 4.470 0.050 0.000 0.277 211 S C 0.243 174.878 174.600 0.058 0.000 1.346 211 S CA -0.386 57.817 58.200 0.005 0.000 1.034 211 S CB -0.239 62.954 63.200 -0.011 0.000 0.879 211 S HN 0.417 nan 8.310 nan 0.000 0.528 212 D N 2.023 122.492 120.400 0.115 0.000 2.419 212 D HA 0.003 4.674 4.640 0.050 0.000 0.236 212 D C 0.755 177.119 176.300 0.106 0.000 1.165 212 D CA 0.209 54.319 54.000 0.184 0.000 0.882 212 D CB 0.168 41.081 40.800 0.188 0.000 1.201 212 D HN 0.593 nan 8.370 nan 0.000 0.443 213 N N -0.007 118.755 118.700 0.103 0.000 2.955 213 N HA -0.296 4.475 4.740 0.050 0.000 0.230 213 N C 0.923 176.443 175.510 0.016 0.000 0.891 213 N CA 0.781 53.863 53.050 0.053 0.000 1.002 213 N CB -1.157 37.364 38.487 0.056 0.000 1.063 213 N HN 0.590 nan 8.380 nan 0.000 0.601 214 Y N 1.693 121.911 120.300 -0.138 0.000 2.097 214 Y HA -0.037 4.544 4.550 0.052 0.000 0.282 214 Y C 2.392 178.185 175.900 -0.178 0.000 1.152 214 Y CA 2.055 60.049 58.100 -0.176 0.000 1.136 214 Y CB -0.619 37.699 38.460 -0.238 0.000 0.975 214 Y HN 0.208 nan 8.280 nan 0.000 0.498 215 L N -0.252 120.736 121.223 -0.391 0.000 2.156 215 L HA -0.147 4.223 4.340 0.050 0.000 0.208 215 L C 2.468 179.218 176.870 -0.201 0.000 1.095 215 L CA 1.301 55.906 54.840 -0.391 0.000 0.770 215 L CB -0.574 41.312 42.059 -0.288 0.000 0.914 215 L HN 0.205 nan 8.230 nan 0.000 0.439 216 Q N 0.672 120.412 119.800 -0.100 0.000 2.124 216 Q HA -0.127 4.243 4.340 0.050 0.000 0.202 216 Q C 2.101 178.078 176.000 -0.038 0.000 0.977 216 Q CA 1.934 57.727 55.803 -0.016 0.000 0.850 216 Q CB -0.538 28.212 28.738 0.021 0.000 0.901 216 Q HN 0.384 nan 8.270 nan 0.000 0.429 217 G N -0.023 108.704 108.800 -0.122 0.000 2.421 217 G HA2 -0.223 3.767 3.960 0.050 0.000 0.216 217 G HA3 -0.223 3.767 3.960 0.050 0.000 0.216 217 G C 1.457 176.212 174.900 -0.241 0.000 1.171 217 G CA 1.191 46.206 45.100 -0.142 0.000 0.775 217 G HN 0.440 nan 8.290 nan 0.000 0.543 218 V N -0.682 118.964 119.914 -0.446 0.000 2.427 218 V HA -0.152 3.999 4.120 0.050 0.000 0.248 218 V C 2.231 178.008 176.094 -0.529 0.000 1.051 218 V CA 2.107 64.077 62.300 -0.550 0.000 1.048 218 V CB -0.702 30.712 31.823 -0.682 0.000 0.666 218 V HN 0.423 nan 8.190 nan 0.000 0.456 219 Y N 2.040 122.001 120.300 -0.564 0.000 2.097 219 Y HA -0.235 4.343 4.550 0.046 0.000 0.282 219 Y C 2.338 178.151 175.900 -0.144 0.000 1.152 219 Y CA 2.540 60.469 58.100 -0.285 0.000 1.136 219 Y CB -0.527 37.909 38.460 -0.040 0.000 0.975 219 Y HN 0.372 nan 8.280 nan 0.000 0.498 220 D N 0.415 120.829 120.400 0.023 0.000 2.092 220 D HA -0.239 4.431 4.640 0.050 0.000 0.193 220 D C 2.325 178.536 176.300 -0.148 0.000 0.994 220 D CA 2.230 56.206 54.000 -0.039 0.000 0.828 220 D CB -0.584 40.224 40.800 0.013 0.000 0.963 220 D HN 0.484 nan 8.370 nan 0.000 0.450 221 I N 0.537 121.029 120.570 -0.130 0.000 2.208 221 I HA -0.286 3.914 4.170 0.050 0.000 0.245 221 I C 2.595 178.688 176.117 -0.040 0.000 1.097 221 I CA 0.728 61.992 61.300 -0.060 0.000 1.363 221 I CB -0.210 37.766 38.000 -0.040 0.000 1.051 221 I HN 0.067 nan 8.210 nan 0.000 0.413 222 C N 0.490 119.705 119.300 -0.141 0.000 2.446 222 C HA -0.155 4.335 4.460 0.050 0.000 0.277 222 C C 2.866 177.783 174.990 -0.123 0.000 1.275 222 C CA 0.804 59.764 59.018 -0.097 0.000 1.727 222 C CB -0.833 26.840 27.740 -0.113 0.000 2.010 222 C HN 0.433 nan 8.230 nan 0.000 0.486 223 K N 1.230 121.471 120.400 -0.264 0.000 2.026 223 K HA -0.213 4.137 4.320 0.050 0.000 0.208 223 K C 2.128 178.616 176.600 -0.185 0.000 1.048 223 K CA 1.666 57.797 56.287 -0.259 0.000 0.929 223 K CB -0.238 32.029 32.500 -0.389 0.000 0.713 223 K HN 0.419 nan 8.250 nan 0.000 0.439 224 K N -0.114 120.135 120.400 -0.252 0.000 2.001 224 K HA -0.193 4.157 4.320 0.050 0.000 0.214 224 K C 1.334 177.679 176.600 -0.426 0.000 1.050 224 K CA 1.947 57.986 56.287 -0.413 0.000 0.934 224 K CB -0.214 31.882 32.500 -0.672 0.000 0.718 224 K HN 0.216 nan 8.250 nan 0.000 0.443 225 Y N 0.330 120.604 120.300 -0.043 0.000 2.532 225 Y HA 0.180 4.760 4.550 0.049 0.000 0.283 225 Y C 0.064 175.978 175.900 0.024 0.000 1.181 225 Y CA -0.185 57.905 58.100 -0.017 0.000 1.256 225 Y CB -0.014 38.427 38.460 -0.031 0.000 1.112 225 Y HN 0.242 nan 8.280 nan 0.000 0.521 226 N N 0.715 119.483 118.700 0.113 0.000 2.727 226 N HA -0.174 4.596 4.740 0.050 0.000 0.251 226 N C -1.739 173.929 175.510 0.264 0.000 1.040 226 N CA 0.374 53.531 53.050 0.178 0.000 0.712 226 N CB -1.215 37.388 38.487 0.193 0.000 0.912 226 N HN 0.083 nan 8.380 nan 0.000 0.545 227 V N 2.032 122.028 119.914 0.137 0.000 2.487 227 V HA 0.387 4.538 4.120 0.050 0.000 0.298 227 V C 0.851 176.917 176.094 -0.047 0.000 1.028 227 V CA -0.935 61.423 62.300 0.096 0.000 0.860 227 V CB 1.817 33.703 31.823 0.106 0.000 0.991 227 V HN 0.214 nan 8.190 nan 0.000 0.427 228 L N 5.138 126.221 121.223 -0.232 0.000 2.534 228 L HA 0.150 4.521 4.340 0.050 0.000 0.271 228 L C -0.202 176.683 176.870 0.024 0.000 1.178 228 L CA 0.207 54.871 54.840 -0.292 0.000 0.907 228 L CB -0.048 41.713 42.059 -0.495 0.000 1.164 228 L HN 0.582 nan 8.230 nan 0.000 0.482 229 F N 5.714 125.601 119.950 -0.105 0.000 2.375 229 F HA 0.381 4.942 4.527 0.057 0.000 0.362 229 F C -0.305 175.474 175.800 -0.035 0.000 1.129 229 F CA -1.073 56.924 58.000 -0.004 0.000 1.154 229 F CB 0.650 39.665 39.000 0.025 0.000 1.205 229 F HN 0.007 nan 8.300 nan 0.000 0.513 230 V N 6.649 126.608 119.914 0.075 0.000 2.350 230 V HA 0.638 4.788 4.120 0.050 0.000 0.276 230 V C 0.240 176.223 176.094 -0.185 0.000 1.028 230 V CA -0.784 61.429 62.300 -0.144 0.000 0.860 230 V CB 0.758 32.539 31.823 -0.070 0.000 0.990 230 V HN 0.943 nan 8.190 nan 0.000 0.453 231 A N 3.270 125.892 122.820 -0.329 0.000 2.252 231 A HA 0.501 4.851 4.320 0.050 0.000 0.309 231 A C -0.092 177.415 177.584 -0.128 0.000 1.285 231 A CA -0.415 51.499 52.037 -0.206 0.000 0.900 231 A CB 0.385 19.221 19.000 -0.275 0.000 1.157 231 A HN 0.788 nan 8.150 nan 0.000 0.536 232 D N 2.597 122.960 120.400 -0.062 0.000 2.374 232 D HA 0.117 4.787 4.640 0.050 0.000 0.240 232 D C 0.256 176.537 176.300 -0.031 0.000 1.229 232 D CA 0.189 54.159 54.000 -0.050 0.000 0.895 232 D CB 0.534 41.319 40.800 -0.025 0.000 1.046 232 D HN 0.510 nan 8.370 nan 0.000 0.498 233 E N 2.955 123.123 120.200 -0.054 0.000 2.496 233 E HA 0.045 4.425 4.350 0.050 0.000 0.200 233 E C 1.627 178.208 176.600 -0.033 0.000 1.016 233 E CA -0.066 56.311 56.400 -0.038 0.000 0.962 233 E CB 0.859 30.519 29.700 -0.067 0.000 1.071 233 E HN 0.340 nan 8.360 nan 0.000 0.457 234 V N 1.123 121.018 119.914 -0.032 0.000 2.392 234 V HA -0.270 3.880 4.120 0.050 0.000 0.249 234 V C 2.205 178.296 176.094 -0.005 0.000 1.059 234 V CA 1.700 63.985 62.300 -0.025 0.000 1.051 234 V CB -0.169 31.634 31.823 -0.032 0.000 0.658 234 V HN 0.268 nan 8.190 nan 0.000 0.455 235 Q N -0.362 119.442 119.800 0.007 0.000 2.324 235 Q HA -0.017 4.353 4.340 0.050 0.000 0.207 235 Q C 2.430 178.447 176.000 0.027 0.000 0.928 235 Q CA 1.679 57.499 55.803 0.027 0.000 0.890 235 Q CB -0.447 28.316 28.738 0.041 0.000 1.001 235 Q HN 0.809 nan 8.270 nan 0.000 0.517 236 T N -1.971 112.601 114.554 0.030 0.000 3.054 236 T HA 0.165 4.545 4.350 0.050 0.000 0.259 236 T C 1.131 175.847 174.700 0.026 0.000 1.092 236 T CA 0.471 62.599 62.100 0.047 0.000 1.121 236 T CB -0.130 68.785 68.868 0.079 0.000 0.912 236 T HN 0.144 nan 8.240 nan 0.000 0.489 237 G N 1.163 109.961 108.800 -0.003 0.000 2.588 237 G HA2 0.479 4.469 3.960 0.050 0.000 0.278 237 G HA3 0.479 4.469 3.960 0.050 0.000 0.278 237 G C -0.009 174.875 174.900 -0.025 0.000 1.307 237 G CA -0.851 44.230 45.100 -0.032 0.000 1.016 237 G HN 0.696 nan 8.290 nan 0.000 0.503 238 L N -0.740 120.462 121.223 -0.035 0.000 3.634 238 L HA -0.263 4.107 4.340 0.050 0.000 0.423 238 L C 1.700 178.558 176.870 -0.020 0.000 1.253 238 L CA 0.532 55.359 54.840 -0.022 0.000 0.885 238 L CB -1.873 40.177 42.059 -0.016 0.000 1.789 238 L HN 1.798 nan 8.230 nan 0.000 0.904 239 G N -0.707 108.082 108.800 -0.019 0.000 2.268 239 G HA2 -0.410 3.581 3.960 0.050 0.000 0.240 239 G HA3 -0.410 3.581 3.960 0.050 0.000 0.240 239 G C 0.822 175.719 174.900 -0.004 0.000 1.010 239 G CA 0.749 45.842 45.100 -0.012 0.000 0.618 239 G HN 0.456 nan 8.290 nan 0.000 0.516 240 R N 1.532 122.029 120.500 -0.005 0.000 2.133 240 R HA -0.099 4.271 4.340 0.050 0.000 0.247 240 R C 2.541 178.859 176.300 0.030 0.000 1.151 240 R CA 3.106 59.204 56.100 -0.004 0.000 0.971 240 R CB -0.926 29.373 30.300 -0.000 0.000 0.866 240 R HN 0.870 nan 8.270 nan 0.000 0.447 241 T N -4.581 110.018 114.554 0.076 0.000 3.134 241 T HA 0.378 4.758 4.350 0.050 0.000 0.260 241 T C 1.091 175.930 174.700 0.231 0.000 1.027 241 T CA 0.230 62.425 62.100 0.159 0.000 0.913 241 T CB 0.577 69.591 68.868 0.242 0.000 1.046 241 T HN 0.412 nan 8.240 nan 0.000 0.553 242 G N 1.009 109.874 108.800 0.108 0.000 2.195 242 G HA2 -0.150 3.840 3.960 0.050 0.000 0.224 242 G HA3 -0.150 3.840 3.960 0.050 0.000 0.224 242 G C -0.127 174.770 174.900 -0.005 0.000 0.990 242 G CA -0.182 44.965 45.100 0.079 0.000 0.639 242 G HN 0.603 nan 8.290 nan 0.000 0.514 243 K N -0.463 119.894 120.400 -0.071 0.000 2.444 243 K HA 0.670 5.021 4.320 0.050 0.000 0.252 243 K C 1.284 177.841 176.600 -0.071 0.000 0.993 243 K CA -0.954 55.257 56.287 -0.126 0.000 0.847 243 K CB 1.337 33.630 32.500 -0.345 0.000 1.340 243 K HN 0.015 nan 8.250 nan 0.000 0.446 244 L N 0.388 121.597 121.223 -0.023 0.000 2.083 244 L HA -0.029 4.341 4.340 0.050 0.000 0.209 244 L C 0.338 177.113 176.870 -0.158 0.000 1.083 244 L CA 1.382 56.196 54.840 -0.044 0.000 0.752 244 L CB 0.003 42.084 42.059 0.037 0.000 0.899 244 L HN 0.264 nan 8.230 nan 0.000 0.433 245 L N -2.530 118.480 121.223 -0.356 0.000 2.436 245 L HA 0.163 4.533 4.340 0.050 0.000 0.268 245 L C 0.815 177.530 176.870 -0.259 0.000 0.974 245 L CA -0.653 53.967 54.840 -0.366 0.000 0.826 245 L CB 2.232 43.942 42.059 -0.581 0.000 1.291 245 L HN -0.083 nan 8.230 nan 0.000 0.406 246 C N 2.103 121.370 119.300 -0.055 0.000 2.396 246 C HA -0.147 4.343 4.460 0.050 0.000 0.277 246 C C 2.437 177.563 174.990 0.226 0.000 1.231 246 C CA 1.383 60.484 59.018 0.140 0.000 1.775 246 C CB -0.141 27.738 27.740 0.231 0.000 2.036 246 C HN 0.735 nan 8.230 nan 0.000 0.484 247 V N -0.091 119.913 119.914 0.150 0.000 2.720 247 V HA -0.196 3.954 4.120 0.050 0.000 0.256 247 V C 2.092 178.347 176.094 0.269 0.000 1.082 247 V CA 2.278 64.734 62.300 0.260 0.000 1.101 247 V CB -0.894 31.008 31.823 0.132 0.000 0.693 247 V HN 0.713 nan 8.190 nan 0.000 0.479 248 H N -1.827 117.265 119.070 0.036 0.000 2.518 248 H HA -0.117 4.467 4.556 0.047 0.000 0.289 248 H C 2.071 177.333 175.328 -0.111 0.000 1.051 248 H CA 0.862 56.877 56.048 -0.056 0.000 1.280 248 H CB 0.128 29.814 29.762 -0.127 0.000 1.380 248 H HN 0.525 nan 8.280 nan 0.000 0.566 249 H N -0.497 118.579 119.070 0.011 0.000 2.491 249 H HA -0.099 4.488 4.556 0.052 0.000 0.290 249 H C 0.492 175.508 175.328 -0.520 0.000 1.050 249 H CA 1.098 56.945 56.048 -0.336 0.000 1.309 249 H CB 0.221 29.607 29.762 -0.628 0.000 1.392 249 H HN 0.540 nan 8.280 nan 0.000 0.554 250 Y N -0.427 119.986 120.300 0.189 0.000 2.682 250 Y HA 0.202 4.781 4.550 0.049 0.000 0.251 250 Y C 0.525 176.459 175.900 0.058 0.000 1.172 250 Y CA -0.753 57.417 58.100 0.117 0.000 1.186 250 Y CB -0.028 38.507 38.460 0.123 0.000 1.216 250 Y HN -0.042 nan 8.280 nan 0.000 0.540 251 N N 1.904 120.682 118.700 0.129 0.000 2.700 251 N HA -0.151 4.619 4.740 0.050 0.000 0.265 251 N C -0.797 174.720 175.510 0.010 0.000 0.975 251 N CA 1.140 54.218 53.050 0.048 0.000 0.800 251 N CB -0.621 37.858 38.487 -0.012 0.000 0.908 251 N HN 0.230 nan 8.380 nan 0.000 0.551 252 V N -1.893 118.073 119.914 0.085 0.000 2.769 252 V HA 0.528 4.678 4.120 0.050 0.000 0.312 252 V C 0.262 176.415 176.094 0.097 0.000 1.061 252 V CA -0.966 61.339 62.300 0.008 0.000 0.931 252 V CB 2.867 34.782 31.823 0.154 0.000 1.010 252 V HN 0.091 nan 8.190 nan 0.000 0.433 253 K N 3.546 123.991 120.400 0.075 0.000 2.473 253 K HA 0.503 4.853 4.320 0.050 0.000 0.246 253 K C -2.751 174.000 176.600 0.252 0.000 1.011 253 K CA -1.760 54.615 56.287 0.147 0.000 0.984 253 K CB 1.657 34.200 32.500 0.071 0.000 1.250 253 K HN 0.555 nan 8.250 nan 0.000 0.454 254 P HA 0.021 nan 4.420 nan 0.000 0.270 254 P C 0.051 177.337 177.300 -0.024 0.000 1.223 254 P CA -0.176 62.680 63.100 -0.406 0.000 0.785 254 P CB 0.705 31.902 31.700 -0.838 0.000 0.923 255 D N -0.324 120.031 120.400 -0.075 0.000 2.183 255 D HA -0.005 4.665 4.640 0.050 0.000 0.203 255 D C 0.322 176.587 176.300 -0.058 0.000 0.969 255 D CA 1.373 55.369 54.000 -0.006 0.000 0.842 255 D CB 0.241 40.976 40.800 -0.108 0.000 0.957 255 D HN 0.075 nan 8.370 nan 0.000 0.484 256 V N 1.753 121.540 119.914 -0.211 0.000 2.760 256 V HA 0.303 4.453 4.120 0.050 0.000 0.309 256 V C -0.508 175.364 176.094 -0.372 0.000 1.077 256 V CA -0.824 61.299 62.300 -0.295 0.000 0.910 256 V CB 3.066 34.759 31.823 -0.215 0.000 1.008 256 V HN -0.110 nan 8.190 nan 0.000 0.424 257 I N 4.832 125.124 120.570 -0.463 0.000 2.509 257 I HA 0.525 4.725 4.170 0.050 0.000 0.293 257 I C -0.492 175.466 176.117 -0.265 0.000 1.020 257 I CA -0.595 60.481 61.300 -0.372 0.000 1.088 257 I CB 1.944 39.680 38.000 -0.440 0.000 1.267 257 I HN 0.416 nan 8.210 nan 0.000 0.430 258 L N 6.473 127.583 121.223 -0.188 0.000 2.305 258 L HA 0.610 4.981 4.340 0.050 0.000 0.284 258 L C -0.491 176.312 176.870 -0.112 0.000 1.013 258 L CA -0.494 54.261 54.840 -0.142 0.000 0.819 258 L CB 1.637 43.624 42.059 -0.120 0.000 1.227 258 L HN 0.331 nan 8.230 nan 0.000 0.417 259 L N 2.095 123.261 121.223 -0.095 0.000 2.323 259 L HA 0.970 5.340 4.340 0.050 0.000 0.265 259 L C 0.370 177.212 176.870 -0.046 0.000 1.012 259 L CA -0.503 54.297 54.840 -0.066 0.000 0.820 259 L CB 2.226 44.249 42.059 -0.060 0.000 1.334 259 L HN 0.769 nan 8.230 nan 0.000 0.427 260 G N -0.862 107.921 108.800 -0.028 0.000 2.500 260 G HA2 0.310 4.300 3.960 0.050 0.000 0.299 260 G HA3 0.310 4.300 3.960 0.050 0.000 0.299 260 G C -0.777 174.122 174.900 -0.001 0.000 1.242 260 G CA -0.298 44.794 45.100 -0.013 0.000 0.859 260 G HN 0.398 nan 8.290 nan 0.000 0.481 261 K N -1.067 119.338 120.400 0.008 0.000 5.335 261 K HA -0.358 3.992 4.320 0.050 0.000 0.272 261 K C 2.218 178.829 176.600 0.017 0.000 0.665 261 K CA 2.684 58.981 56.287 0.017 0.000 0.885 261 K CB -1.942 30.570 32.500 0.021 0.000 0.784 261 K HN 1.560 nan 8.250 nan 0.000 0.859 262 A N 1.233 124.056 122.820 0.005 0.000 2.172 262 A HA -0.038 4.312 4.320 0.050 0.000 0.216 262 A C 2.080 179.665 177.584 0.002 0.000 1.154 262 A CA 1.427 53.463 52.037 -0.001 0.000 0.701 262 A CB -0.277 18.714 19.000 -0.016 0.000 0.789 262 A HN 0.340 nan 8.150 nan 0.000 0.465 263 L N 0.380 121.607 121.223 0.007 0.000 2.211 263 L HA -0.219 4.152 4.340 0.050 0.000 0.216 263 L C 2.614 179.490 176.870 0.010 0.000 1.092 263 L CA 2.408 57.254 54.840 0.008 0.000 0.767 263 L CB -0.692 41.374 42.059 0.012 0.000 0.894 263 L HN 0.643 nan 8.230 nan 0.000 0.437 264 S N -2.822 112.899 115.700 0.036 0.000 2.540 264 S HA 0.304 4.804 4.470 0.050 0.000 0.222 264 S C 1.488 176.142 174.600 0.090 0.000 1.008 264 S CA 0.307 58.548 58.200 0.068 0.000 0.939 264 S CB 0.332 63.616 63.200 0.140 0.000 0.865 264 S HN 0.469 nan 8.310 nan 0.000 0.499 265 G N 1.261 110.099 108.800 0.064 0.000 2.233 265 G HA2 0.033 4.023 3.960 0.050 0.000 0.270 265 G HA3 0.033 4.023 3.960 0.050 0.000 0.270 265 G C 1.219 176.239 174.900 0.199 0.000 1.011 265 G CA 0.551 45.713 45.100 0.103 0.000 0.762 265 G HN 1.895 nan 8.290 nan 0.000 0.511 266 G N -1.794 107.084 108.800 0.130 0.000 2.179 266 G HA2 -0.338 3.652 3.960 0.050 0.000 0.260 266 G HA3 -0.338 3.652 3.960 0.050 0.000 0.260 266 G C 0.732 175.660 174.900 0.046 0.000 0.977 266 G CA 1.180 46.319 45.100 0.065 0.000 0.641 266 G HN 0.917 nan 8.290 nan 0.000 0.533 267 H N -2.047 117.065 119.070 0.070 0.000 2.548 267 H HA 0.321 4.907 4.556 0.050 0.000 0.265 267 H C 0.186 175.619 175.328 0.175 0.000 0.969 267 H CA 1.212 57.322 56.048 0.103 0.000 1.155 267 H CB 0.605 30.430 29.762 0.105 0.000 1.394 267 H HN 0.487 nan 8.280 nan 0.000 0.570 268 Y N 0.169 120.521 120.300 0.088 0.000 2.522 268 Y HA 0.167 4.748 4.550 0.052 0.000 0.326 268 Y C -2.632 173.278 175.900 0.018 0.000 1.198 268 Y CA -2.154 55.972 58.100 0.043 0.000 1.112 268 Y CB 1.779 40.274 38.460 0.057 0.000 1.342 268 Y HN -0.146 nan 8.280 nan 0.000 0.460 269 P HA 0.438 nan 4.420 nan 0.000 0.281 269 P C -0.954 176.470 177.300 0.206 0.000 1.286 269 P CA 0.497 63.639 63.100 0.069 0.000 0.772 269 P CB 0.731 32.405 31.700 -0.043 0.000 0.862 270 I N 2.321 122.977 120.570 0.144 0.000 2.569 270 I HA 0.385 4.585 4.170 0.050 0.000 0.290 270 I C 0.172 176.318 176.117 0.049 0.000 1.088 270 I CA -0.461 60.907 61.300 0.113 0.000 1.047 270 I CB 2.387 40.440 38.000 0.089 0.000 1.237 270 I HN 0.345 nan 8.210 nan 0.000 0.421 271 S N 4.236 119.952 115.700 0.027 0.000 2.651 271 S HA 0.994 5.494 4.470 0.050 0.000 0.279 271 S C -1.023 173.565 174.600 -0.020 0.000 1.148 271 S CA -0.730 57.467 58.200 -0.005 0.000 0.837 271 S CB 2.664 65.853 63.200 -0.019 0.000 1.138 271 S HN 0.952 nan 8.310 nan 0.000 0.478 272 A N 0.466 123.261 122.820 -0.042 0.000 2.566 272 A HA 0.701 5.052 4.320 0.050 0.000 0.297 272 A C -1.520 176.011 177.584 -0.088 0.000 1.059 272 A CA -0.688 51.317 52.037 -0.054 0.000 0.691 272 A CB 1.459 20.435 19.000 -0.040 0.000 1.282 272 A HN 1.228 nan 8.150 nan 0.000 0.401 273 V N 2.298 122.155 119.914 -0.096 0.000 2.448 273 V HA 0.568 4.718 4.120 0.050 0.000 0.295 273 V C -0.708 175.298 176.094 -0.147 0.000 1.025 273 V CA -0.328 61.893 62.300 -0.131 0.000 0.859 273 V CB 1.060 32.814 31.823 -0.114 0.000 0.988 273 V HN 0.713 nan 8.190 nan 0.000 0.431 274 L N 4.282 125.360 121.223 -0.241 0.000 2.334 274 L HA 0.988 5.358 4.340 0.050 0.000 0.276 274 L C 0.141 176.764 176.870 -0.412 0.000 1.014 274 L CA 0.004 54.661 54.840 -0.305 0.000 0.815 274 L CB 1.906 43.712 42.059 -0.422 0.000 1.268 274 L HN 0.867 nan 8.230 nan 0.000 0.428 275 A N 1.775 124.484 122.820 -0.184 0.000 2.601 275 A HA 0.661 5.011 4.320 0.050 0.000 0.291 275 A C -1.387 176.294 177.584 0.162 0.000 1.075 275 A CA -0.833 51.190 52.037 -0.023 0.000 0.671 275 A CB 1.072 20.036 19.000 -0.061 0.000 1.277 275 A HN 0.525 nan 8.150 nan 0.000 0.417 276 N N 0.529 119.354 118.700 0.209 0.000 2.467 276 N HA 0.170 4.940 4.740 0.050 0.000 0.262 276 N C 0.208 175.773 175.510 0.092 0.000 1.234 276 N CA -0.289 52.845 53.050 0.140 0.000 0.952 276 N CB 0.728 39.279 38.487 0.106 0.000 1.158 276 N HN 0.622 nan 8.380 nan 0.000 0.463 277 D N 0.421 120.868 120.400 0.078 0.000 2.170 277 D HA -0.209 4.461 4.640 0.050 0.000 0.193 277 D C 1.226 177.578 176.300 0.086 0.000 1.004 277 D CA 1.331 55.374 54.000 0.071 0.000 0.860 277 D CB -0.143 40.692 40.800 0.059 0.000 0.931 277 D HN 0.664 nan 8.370 nan 0.000 0.448 278 D N 0.040 120.497 120.400 0.095 0.000 2.218 278 D HA -0.155 4.515 4.640 0.050 0.000 0.204 278 D C 2.092 178.505 176.300 0.189 0.000 0.976 278 D CA 0.717 54.795 54.000 0.131 0.000 0.853 278 D CB -0.358 40.520 40.800 0.131 0.000 0.939 278 D HN 0.339 nan 8.370 nan 0.000 0.481 279 I N -0.827 119.825 120.570 0.137 0.000 2.729 279 I HA -0.016 4.184 4.170 0.050 0.000 0.256 279 I C 2.438 178.626 176.117 0.118 0.000 1.115 279 I CA 0.101 61.478 61.300 0.130 0.000 1.446 279 I CB -0.129 37.842 38.000 -0.048 0.000 1.176 279 I HN -0.140 nan 8.210 nan 0.000 0.446 280 M N 0.995 120.640 119.600 0.076 0.000 2.213 280 M HA -0.081 4.429 4.480 0.050 0.000 0.263 280 M C 1.909 178.252 176.300 0.071 0.000 1.062 280 M CA 1.831 57.166 55.300 0.059 0.000 1.105 280 M CB -0.300 32.325 32.600 0.041 0.000 1.385 280 M HN 0.112 nan 8.290 nan 0.000 0.417 281 L N -1.184 120.088 121.223 0.082 0.000 2.622 281 L HA -0.093 4.277 4.340 0.050 0.000 0.233 281 L C 1.936 178.855 176.870 0.081 0.000 1.156 281 L CA -0.149 54.735 54.840 0.074 0.000 0.866 281 L CB -0.522 41.578 42.059 0.069 0.000 0.980 281 L HN 0.107 nan 8.230 nan 0.000 0.448 282 V N 0.361 120.339 119.914 0.108 0.000 2.490 282 V HA -0.195 3.955 4.120 0.050 0.000 0.250 282 V C 1.347 177.494 176.094 0.087 0.000 1.061 282 V CA 1.012 63.379 62.300 0.112 0.000 1.064 282 V CB -0.174 31.754 31.823 0.174 0.000 0.670 282 V HN 0.233 nan 8.190 nan 0.000 0.461 283 I N 1.268 121.883 120.570 0.075 0.000 2.471 283 I HA 0.152 4.353 4.170 0.050 0.000 0.286 283 I C 0.306 176.451 176.117 0.045 0.000 1.079 283 I CA 0.292 61.625 61.300 0.056 0.000 1.398 283 I CB 0.319 38.342 38.000 0.039 0.000 1.403 283 I HN 0.060 nan 8.210 nan 0.000 0.530 284 K N 6.411 126.836 120.400 0.042 0.000 2.267 284 K HA 0.592 4.942 4.320 0.050 0.000 0.246 284 K C -2.114 174.501 176.600 0.025 0.000 0.954 284 K CA -1.719 54.589 56.287 0.034 0.000 0.824 284 K CB 1.067 33.589 32.500 0.036 0.000 1.167 284 K HN 0.270 nan 8.250 nan 0.000 0.431 285 P HA 0.316 nan 4.420 nan 0.000 0.271 285 P C -0.108 177.200 177.300 0.013 0.000 1.244 285 P CA 0.154 63.258 63.100 0.008 0.000 0.793 285 P CB 0.253 31.957 31.700 0.006 0.000 0.984 286 G N -0.209 108.595 108.800 0.007 0.000 2.707 286 G HA2 -0.100 3.890 3.960 0.050 0.000 0.686 286 G HA3 -0.100 3.890 3.960 0.050 0.000 0.686 286 G C -0.980 173.944 174.900 0.041 0.000 1.315 286 G CA -0.302 44.806 45.100 0.013 0.000 0.832 286 G HN 0.674 nan 8.290 nan 0.000 0.573 287 E N -0.417 119.802 120.200 0.031 0.000 2.513 287 E HA -0.158 4.222 4.350 0.050 0.000 0.156 287 E C -0.009 176.648 176.600 0.094 0.000 1.740 287 E CA 1.701 58.122 56.400 0.035 0.000 0.646 287 E CB -0.844 28.870 29.700 0.024 0.000 1.080 287 E HN 1.021 nan 8.360 nan 0.000 0.345 288 H N -1.493 117.563 119.070 -0.023 0.000 3.042 288 H HA 0.488 5.077 4.556 0.055 0.000 0.346 288 H C 0.278 175.590 175.328 -0.026 0.000 1.294 288 H CA -0.013 56.025 56.048 -0.018 0.000 1.141 288 H CB 1.423 31.176 29.762 -0.015 0.000 1.872 288 H HN 0.230 nan 8.280 nan 0.000 0.541 289 G N 1.033 109.808 108.800 -0.042 0.000 2.527 289 G HA2 0.324 4.315 3.960 0.050 0.000 0.248 289 G HA3 0.324 4.315 3.960 0.050 0.000 0.248 289 G C -0.322 174.639 174.900 0.101 0.000 1.231 289 G CA -0.061 45.051 45.100 0.020 0.000 0.838 289 G HN 0.780 nan 8.290 nan 0.000 0.570 290 S N -0.435 115.285 115.700 0.033 0.000 2.558 290 S HA 0.298 4.799 4.470 0.050 0.000 0.297 290 S C 0.314 174.946 174.600 0.053 0.000 1.283 290 S CA 0.433 58.640 58.200 0.011 0.000 1.044 290 S CB 0.942 64.138 63.200 -0.006 0.000 0.789 290 S HN 1.014 nan 8.310 nan 0.000 0.500 291 T N 0.923 115.486 114.554 0.015 0.000 2.885 291 T HA 0.432 4.812 4.350 0.050 0.000 0.322 291 T C -0.714 173.993 174.700 0.012 0.000 1.387 291 T CA -0.635 61.508 62.100 0.073 0.000 1.041 291 T CB 0.673 69.578 68.868 0.063 0.000 1.287 291 T HN 0.556 nan 8.240 nan 0.000 0.491 292 Y N 1.659 121.986 120.300 0.045 0.000 2.490 292 Y HA 0.318 4.897 4.550 0.049 0.000 0.281 292 Y C 1.947 177.884 175.900 0.062 0.000 1.174 292 Y CA 0.217 58.362 58.100 0.076 0.000 1.295 292 Y CB 0.181 38.713 38.460 0.121 0.000 1.062 292 Y HN 0.759 nan 8.280 nan 0.000 0.522 293 G N 0.130 109.014 108.800 0.140 0.000 2.248 293 G HA2 0.313 4.303 3.960 0.050 0.000 0.260 293 G HA3 0.313 4.303 3.960 0.050 0.000 0.260 293 G C 1.064 175.976 174.900 0.021 0.000 1.214 293 G CA 0.426 45.565 45.100 0.064 0.000 0.979 293 G HN 0.622 nan 8.290 nan 0.000 0.454 294 G N 1.859 110.671 108.800 0.019 0.000 2.147 294 G HA2 -0.285 3.705 3.960 0.050 0.000 0.244 294 G HA3 -0.285 3.705 3.960 0.050 0.000 0.244 294 G C 0.396 175.284 174.900 -0.019 0.000 1.005 294 G CA 0.274 45.368 45.100 -0.009 0.000 0.713 294 G HN 1.417 nan 8.290 nan 0.000 0.515 295 N N 0.059 118.754 118.700 -0.009 0.000 2.482 295 N HA 0.505 5.276 4.740 0.050 0.000 0.260 295 N C -0.584 174.890 175.510 -0.060 0.000 1.236 295 N CA -1.035 51.999 53.050 -0.026 0.000 0.938 295 N CB 1.022 39.520 38.487 0.019 0.000 1.128 295 N HN 0.079 nan 8.380 nan 0.000 0.448 296 P HA -0.207 nan 4.420 nan 0.000 0.216 296 P C 1.409 178.651 177.300 -0.097 0.000 1.150 296 P CA 0.734 63.806 63.100 -0.048 0.000 0.843 296 P CB 0.094 31.784 31.700 -0.017 0.000 0.787 297 L N 0.399 121.546 121.223 -0.126 0.000 1.976 297 L HA -0.094 4.276 4.340 0.050 0.000 0.209 297 L C 2.545 179.194 176.870 -0.368 0.000 1.071 297 L CA 2.248 56.970 54.840 -0.197 0.000 0.746 297 L CB -1.804 40.168 42.059 -0.145 0.000 0.890 297 L HN -0.072 nan 8.230 nan 0.000 0.432 298 A N -0.566 121.893 122.820 -0.601 0.000 1.908 298 A HA -0.185 4.165 4.320 0.050 0.000 0.218 298 A C 2.447 179.880 177.584 -0.252 0.000 1.181 298 A CA 2.195 53.887 52.037 -0.575 0.000 0.627 298 A CB -1.239 17.474 19.000 -0.478 0.000 0.818 298 A HN 0.612 nan 8.150 nan 0.000 0.445 299 A N -0.865 121.849 122.820 -0.176 0.000 1.908 299 A HA -0.089 4.262 4.320 0.050 0.000 0.218 299 A C 2.457 179.967 177.584 -0.124 0.000 1.181 299 A CA 2.207 54.178 52.037 -0.110 0.000 0.627 299 A CB -0.764 18.194 19.000 -0.069 0.000 0.818 299 A HN 0.462 nan 8.150 nan 0.000 0.445 300 S N -0.546 115.075 115.700 -0.132 0.000 2.377 300 S HA 0.027 4.527 4.470 0.050 0.000 0.223 300 S C 1.800 176.311 174.600 -0.148 0.000 1.030 300 S CA 0.986 59.109 58.200 -0.129 0.000 0.970 300 S CB -0.392 62.748 63.200 -0.101 0.000 0.830 300 S HN 0.529 nan 8.310 nan 0.000 0.473 301 I N 0.910 121.389 120.570 -0.151 0.000 2.208 301 I HA -0.266 3.934 4.170 0.050 0.000 0.245 301 I C 2.700 178.733 176.117 -0.141 0.000 1.097 301 I CA 0.885 62.101 61.300 -0.140 0.000 1.363 301 I CB -0.462 37.473 38.000 -0.108 0.000 1.051 301 I HN 0.428 nan 8.210 nan 0.000 0.413 302 C N 0.569 119.790 119.300 -0.132 0.000 2.413 302 C HA -0.141 4.349 4.460 0.050 0.000 0.277 302 C C 2.917 177.799 174.990 -0.179 0.000 1.228 302 C CA 1.048 59.999 59.018 -0.112 0.000 1.731 302 C CB -0.740 26.953 27.740 -0.079 0.000 2.042 302 C HN 0.366 nan 8.230 nan 0.000 0.468 303 V N 0.771 120.521 119.914 -0.272 0.000 2.332 303 V HA -0.190 3.960 4.120 0.050 0.000 0.248 303 V C 2.537 178.364 176.094 -0.445 0.000 1.055 303 V CA 2.568 64.540 62.300 -0.547 0.000 1.038 303 V CB -0.859 30.632 31.823 -0.552 0.000 0.651 303 V HN 0.645 nan 8.190 nan 0.000 0.450 304 E N 0.480 120.514 120.200 -0.276 0.000 2.107 304 E HA -0.096 4.284 4.350 0.050 0.000 0.191 304 E C 2.120 178.602 176.600 -0.196 0.000 0.982 304 E CA 1.350 57.620 56.400 -0.216 0.000 0.809 304 E CB -0.448 29.147 29.700 -0.175 0.000 0.756 304 E HN 0.501 nan 8.360 nan 0.000 0.459 305 A N 0.485 123.198 122.820 -0.178 0.000 1.940 305 A HA -0.145 4.205 4.320 0.050 0.000 0.219 305 A C 2.219 179.739 177.584 -0.106 0.000 1.176 305 A CA 1.508 53.457 52.037 -0.145 0.000 0.631 305 A CB -0.646 18.298 19.000 -0.093 0.000 0.814 305 A HN 0.346 nan 8.150 nan 0.000 0.446 306 L N -1.012 120.166 121.223 -0.075 0.000 2.131 306 L HA -0.124 4.246 4.340 0.050 0.000 0.206 306 L C 2.308 179.206 176.870 0.047 0.000 1.087 306 L CA 1.176 56.033 54.840 0.030 0.000 0.767 306 L CB -0.759 41.414 42.059 0.189 0.000 0.917 306 L HN 0.470 nan 8.230 nan 0.000 0.441 307 N N -0.081 118.614 118.700 -0.010 0.000 2.060 307 N HA -0.214 4.557 4.740 0.050 0.000 0.195 307 N C 1.866 177.351 175.510 -0.040 0.000 1.028 307 N CA 1.413 54.464 53.050 0.002 0.000 0.861 307 N CB -0.114 38.334 38.487 -0.066 0.000 1.029 307 N HN 0.043 nan 8.380 nan 0.000 0.428 308 V N 1.946 121.787 119.914 -0.121 0.000 2.255 308 V HA -0.243 3.907 4.120 0.050 0.000 0.247 308 V C 2.352 178.382 176.094 -0.106 0.000 1.051 308 V CA 1.443 63.631 62.300 -0.187 0.000 1.018 308 V CB -0.610 30.946 31.823 -0.446 0.000 0.641 308 V HN 0.364 nan 8.190 nan 0.000 0.445 309 L N -0.839 120.335 121.223 -0.081 0.000 2.021 309 L HA -0.286 4.085 4.340 0.050 0.000 0.215 309 L C 2.312 179.176 176.870 -0.010 0.000 1.074 309 L CA 2.158 56.976 54.840 -0.037 0.000 0.760 309 L CB -0.359 41.689 42.059 -0.019 0.000 0.889 309 L HN 0.330 nan 8.230 nan 0.000 0.433 310 I N -0.668 119.906 120.570 0.007 0.000 2.162 310 I HA -0.270 3.930 4.170 0.050 0.000 0.238 310 I C 2.174 178.298 176.117 0.012 0.000 1.076 310 I CA 1.043 62.354 61.300 0.017 0.000 1.353 310 I CB -0.457 37.567 38.000 0.041 0.000 1.063 310 I HN 0.293 nan 8.210 nan 0.000 0.408 311 N N 1.030 119.737 118.700 0.011 0.000 2.149 311 N HA -0.191 4.579 4.740 0.050 0.000 0.188 311 N C 1.396 176.916 175.510 0.016 0.000 1.019 311 N CA 1.310 54.367 53.050 0.013 0.000 0.857 311 N CB -0.306 38.188 38.487 0.012 0.000 0.997 311 N HN 0.470 nan 8.380 nan 0.000 0.426 312 E N 0.684 120.892 120.200 0.014 0.000 2.476 312 E HA 0.069 4.449 4.350 0.050 0.000 0.191 312 E C -0.256 176.355 176.600 0.017 0.000 1.064 312 E CA -0.085 56.331 56.400 0.026 0.000 0.866 312 E CB 0.204 29.932 29.700 0.047 0.000 0.952 312 E HN 0.131 nan 8.360 nan 0.000 0.492 313 K N 0.332 120.738 120.400 0.010 0.000 3.071 313 K HA -0.213 4.137 4.320 0.050 0.000 0.265 313 K C 0.760 177.362 176.600 0.004 0.000 1.060 313 K CA 0.342 56.633 56.287 0.007 0.000 0.767 313 K CB -1.895 30.610 32.500 0.009 0.000 1.241 313 K HN 0.322 nan 8.250 nan 0.000 0.486 314 L N -1.269 119.954 121.223 -0.000 0.000 2.156 314 L HA -0.178 4.192 4.340 0.050 0.000 0.208 314 L C 2.549 179.413 176.870 -0.009 0.000 1.095 314 L CA 1.326 56.162 54.840 -0.007 0.000 0.770 314 L CB -0.357 41.694 42.059 -0.013 0.000 0.914 314 L HN 0.361 nan 8.230 nan 0.000 0.439 315 C N 0.372 119.668 119.300 -0.006 0.000 2.413 315 C HA -0.164 4.326 4.460 0.050 0.000 0.276 315 C C 2.669 177.661 174.990 0.004 0.000 1.248 315 C CA 0.878 59.894 59.018 -0.003 0.000 1.742 315 C CB -0.681 27.056 27.740 -0.005 0.000 2.017 315 C HN 0.522 nan 8.230 nan 0.000 0.481 316 E N 0.973 121.175 120.200 0.004 0.000 2.047 316 E HA -0.143 4.238 4.350 0.050 0.000 0.191 316 E C 1.913 178.519 176.600 0.009 0.000 0.987 316 E CA 1.158 57.563 56.400 0.008 0.000 0.799 316 E CB -0.445 29.258 29.700 0.006 0.000 0.752 316 E HN 0.578 nan 8.360 nan 0.000 0.449 317 N N 0.357 119.059 118.700 0.003 0.000 2.043 317 N HA -0.192 4.578 4.740 0.050 0.000 0.193 317 N C 1.587 177.093 175.510 -0.007 0.000 1.037 317 N CA 1.770 54.819 53.050 -0.002 0.000 0.851 317 N CB -0.354 38.128 38.487 -0.008 0.000 1.027 317 N HN 0.189 nan 8.380 nan 0.000 0.422 318 A N 0.317 123.129 122.820 -0.012 0.000 1.873 318 A HA -0.223 4.127 4.320 0.050 0.000 0.218 318 A C 2.198 179.792 177.584 0.018 0.000 1.193 318 A CA 2.143 54.172 52.037 -0.013 0.000 0.629 318 A CB -1.119 17.874 19.000 -0.011 0.000 0.826 318 A HN 0.525 nan 8.150 nan 0.000 0.447 319 E N 0.127 120.349 120.200 0.036 0.000 2.049 319 E HA -0.254 4.126 4.350 0.050 0.000 0.198 319 E C 2.047 178.674 176.600 0.045 0.000 1.007 319 E CA 2.122 58.557 56.400 0.058 0.000 0.809 319 E CB -0.252 29.486 29.700 0.064 0.000 0.749 319 E HN 0.612 nan 8.360 nan 0.000 0.450 320 K N -0.111 120.308 120.400 0.032 0.000 2.009 320 K HA -0.156 4.195 4.320 0.050 0.000 0.210 320 K C 2.026 178.648 176.600 0.037 0.000 1.049 320 K CA 1.886 58.191 56.287 0.030 0.000 0.929 320 K CB -0.232 32.282 32.500 0.023 0.000 0.714 320 K HN 0.267 nan 8.250 nan 0.000 0.440 321 L N -0.301 120.941 121.223 0.032 0.000 2.446 321 L HA 0.114 4.484 4.340 0.050 0.000 0.219 321 L C 2.437 179.355 176.870 0.079 0.000 1.116 321 L CA 0.423 55.289 54.840 0.043 0.000 0.844 321 L CB -0.201 41.863 42.059 0.007 0.000 0.970 321 L HN 0.403 nan 8.230 nan 0.000 0.457 322 G N 0.588 109.429 108.800 0.069 0.000 2.414 322 G HA2 -0.152 3.838 3.960 0.050 0.000 0.215 322 G HA3 -0.152 3.838 3.960 0.050 0.000 0.215 322 G C 1.570 176.564 174.900 0.156 0.000 1.188 322 G CA 0.746 45.914 45.100 0.114 0.000 0.783 322 G HN 0.401 nan 8.290 nan 0.000 0.537 323 G N 1.880 110.736 108.800 0.094 0.000 2.628 323 G HA2 -0.182 3.808 3.960 0.050 0.000 0.217 323 G HA3 -0.182 3.808 3.960 0.050 0.000 0.217 323 G C 0.120 175.065 174.900 0.075 0.000 1.240 323 G CA 1.479 46.620 45.100 0.068 0.000 0.792 323 G HN 0.409 nan 8.290 nan 0.000 0.593 324 P HA -0.140 nan 4.420 nan 0.000 0.216 324 P C 1.592 178.952 177.300 0.100 0.000 1.150 324 P CA 0.916 64.062 63.100 0.076 0.000 0.843 324 P CB -0.140 31.609 31.700 0.081 0.000 0.787 325 F N 0.186 120.147 119.950 0.017 0.000 2.113 325 F HA -0.132 4.425 4.527 0.050 0.000 0.297 325 F C 1.981 177.796 175.800 0.024 0.000 1.103 325 F CA 1.082 59.097 58.000 0.025 0.000 1.248 325 F CB -1.029 37.992 39.000 0.035 0.000 0.999 325 F HN -0.239 nan 8.300 nan 0.000 0.475 326 L N 0.916 122.112 121.223 -0.045 0.000 2.046 326 L HA -0.172 4.198 4.340 0.050 0.000 0.208 326 L C 2.330 179.109 176.870 -0.151 0.000 1.077 326 L CA 1.853 56.611 54.840 -0.136 0.000 0.747 326 L CB -0.957 41.109 42.059 0.012 0.000 0.896 326 L HN 0.144 nan 8.230 nan 0.000 0.432 327 E N -0.119 120.033 120.200 -0.080 0.000 2.038 327 E HA -0.224 4.156 4.350 0.050 0.000 0.195 327 E C 1.998 178.543 176.600 -0.091 0.000 1.000 327 E CA 1.425 57.787 56.400 -0.064 0.000 0.803 327 E CB -0.919 28.766 29.700 -0.026 0.000 0.750 327 E HN 0.599 nan 8.360 nan 0.000 0.448 328 N N 1.195 119.831 118.700 -0.107 0.000 2.037 328 N HA -0.162 4.609 4.740 0.050 0.000 0.196 328 N C 2.196 177.614 175.510 -0.153 0.000 1.034 328 N CA 0.975 53.958 53.050 -0.112 0.000 0.861 328 N CB -0.474 37.954 38.487 -0.099 0.000 1.039 328 N HN 0.154 nan 8.380 nan 0.000 0.427 329 L N 1.465 122.528 121.223 -0.266 0.000 2.012 329 L HA -0.185 4.185 4.340 0.050 0.000 0.210 329 L C 2.492 179.269 176.870 -0.154 0.000 1.073 329 L CA 1.319 56.008 54.840 -0.252 0.000 0.748 329 L CB -0.305 41.518 42.059 -0.393 0.000 0.891 329 L HN 0.192 nan 8.230 nan 0.000 0.431 330 K N -0.069 120.249 120.400 -0.137 0.000 2.044 330 K HA -0.246 4.104 4.320 0.050 0.000 0.210 330 K C 2.177 178.737 176.600 -0.067 0.000 1.049 330 K CA 2.123 58.355 56.287 -0.090 0.000 0.927 330 K CB -0.146 32.311 32.500 -0.071 0.000 0.713 330 K HN 0.431 nan 8.250 nan 0.000 0.443 331 R N 0.684 121.147 120.500 -0.062 0.000 2.093 331 R HA -0.034 4.336 4.340 0.050 0.000 0.224 331 R C 1.396 177.675 176.300 -0.035 0.000 1.101 331 R CA 1.226 57.301 56.100 -0.041 0.000 0.979 331 R CB -0.279 30.002 30.300 -0.033 0.000 0.877 331 R HN 0.146 nan 8.270 nan 0.000 0.441 332 E N 0.807 120.981 120.200 -0.043 0.000 2.511 332 E HA 0.022 4.402 4.350 0.050 0.000 0.196 332 E C 0.670 177.260 176.600 -0.017 0.000 1.066 332 E CA 0.465 56.849 56.400 -0.027 0.000 0.871 332 E CB 0.245 29.926 29.700 -0.031 0.000 0.863 332 E HN 0.417 nan 8.360 nan 0.000 0.520 333 L N -0.214 120.993 121.223 -0.027 0.000 3.366 333 L HA 0.196 4.567 4.340 0.050 0.000 0.304 333 L C 1.330 178.189 176.870 -0.017 0.000 1.292 333 L CA -0.126 54.706 54.840 -0.013 0.000 1.012 333 L CB 0.448 42.491 42.059 -0.026 0.000 1.414 333 L HN -0.109 nan 8.230 nan 0.000 0.603 334 K N 0.365 120.755 120.400 -0.017 0.000 2.001 334 K HA -0.056 4.294 4.320 0.050 0.000 0.208 334 K C 0.084 176.682 176.600 -0.003 0.000 1.048 334 K CA 1.055 57.333 56.287 -0.014 0.000 0.932 334 K CB 0.153 32.645 32.500 -0.014 0.000 0.715 334 K HN 0.224 nan 8.250 nan 0.000 0.437 335 D N 1.216 121.619 120.400 0.004 0.000 2.896 335 D HA 0.106 4.776 4.640 0.050 0.000 0.240 335 D C -0.919 175.395 176.300 0.024 0.000 1.193 335 D CA 0.243 54.250 54.000 0.012 0.000 0.983 335 D CB 0.669 41.475 40.800 0.010 0.000 1.074 335 D HN -0.110 nan 8.370 nan 0.000 0.496 336 S N 0.674 116.393 115.700 0.031 0.000 2.552 336 S HA 0.117 4.617 4.470 0.050 0.000 0.314 336 S C 1.396 176.031 174.600 0.059 0.000 1.099 336 S CA -0.955 57.279 58.200 0.057 0.000 1.070 336 S CB 2.081 65.329 63.200 0.079 0.000 0.998 336 S HN 0.260 nan 8.310 nan 0.000 0.474 337 K N 2.669 123.107 120.400 0.064 0.000 2.288 337 K HA -0.023 4.327 4.320 0.050 0.000 0.201 337 K C 1.287 177.936 176.600 0.081 0.000 1.048 337 K CA 1.208 57.530 56.287 0.058 0.000 0.956 337 K CB -0.460 32.068 32.500 0.048 0.000 0.746 337 K HN 0.766 nan 8.250 nan 0.000 0.461 338 I N -1.460 119.186 120.570 0.127 0.000 3.883 338 I HA 0.164 4.364 4.170 0.050 0.000 0.326 338 I C -0.145 176.130 176.117 0.264 0.000 1.283 338 I CA -0.577 60.837 61.300 0.190 0.000 1.161 338 I CB 0.604 38.731 38.000 0.213 0.000 1.012 338 I HN -0.260 nan 8.210 nan 0.000 0.421 339 V N 2.155 122.150 119.914 0.135 0.000 2.370 339 V HA 0.323 4.474 4.120 0.050 0.000 0.283 339 V C 1.013 177.077 176.094 -0.049 0.000 1.023 339 V CA -0.396 61.891 62.300 -0.022 0.000 0.857 339 V CB 1.504 33.278 31.823 -0.081 0.000 0.985 339 V HN 0.286 nan 8.190 nan 0.000 0.443 340 R N 2.682 123.131 120.500 -0.085 0.000 2.128 340 R HA 0.194 4.564 4.340 0.050 0.000 0.211 340 R C 0.009 176.265 176.300 -0.073 0.000 1.067 340 R CA 0.841 56.910 56.100 -0.053 0.000 1.010 340 R CB 0.346 30.629 30.300 -0.029 0.000 0.922 340 R HN 0.780 nan 8.270 nan 0.000 0.457 341 D N -1.360 118.968 120.400 -0.120 0.000 2.836 341 D HA 0.223 4.893 4.640 0.050 0.000 0.215 341 D C -1.831 174.383 176.300 -0.143 0.000 1.255 341 D CA -0.391 53.547 54.000 -0.102 0.000 0.822 341 D CB 2.334 43.096 40.800 -0.065 0.000 1.656 341 D HN -0.156 nan 8.370 nan 0.000 0.511 342 V N 4.281 124.128 119.914 -0.112 0.000 2.350 342 V HA 0.631 4.781 4.120 0.050 0.000 0.285 342 V C 0.243 176.300 176.094 -0.061 0.000 1.014 342 V CA -0.608 61.626 62.300 -0.109 0.000 0.831 342 V CB 1.079 32.828 31.823 -0.124 0.000 1.000 342 V HN 0.568 nan 8.190 nan 0.000 0.433 343 R N 3.291 123.770 120.500 -0.034 0.000 2.905 343 R HA 1.015 5.385 4.340 0.050 0.000 0.260 343 R C -0.040 176.278 176.300 0.029 0.000 1.086 343 R CA -0.462 55.637 56.100 -0.001 0.000 0.978 343 R CB 2.404 32.708 30.300 0.006 0.000 1.215 343 R HN 0.931 nan 8.270 nan 0.000 0.480 344 G N -0.056 108.770 108.800 0.044 0.000 2.356 344 G HA2 0.277 4.268 3.960 0.050 0.000 0.288 344 G HA3 0.277 4.268 3.960 0.050 0.000 0.288 344 G C -1.885 173.051 174.900 0.059 0.000 1.302 344 G CA -0.672 44.467 45.100 0.065 0.000 0.887 344 G HN 0.652 nan 8.290 nan 0.000 0.521 345 K N -0.563 119.875 120.400 0.064 0.000 2.579 345 K HA 0.537 4.887 4.320 0.050 0.000 0.257 345 K C 0.696 177.328 176.600 0.055 0.000 0.950 345 K CA 0.746 57.055 56.287 0.037 0.000 0.862 345 K CB 1.116 33.627 32.500 0.019 0.000 1.317 345 K HN 2.520 nan 8.250 nan 0.000 0.436 346 G N 2.507 111.338 108.800 0.051 0.000 2.611 346 G HA2 -0.314 3.676 3.960 0.050 0.000 0.301 346 G HA3 -0.314 3.676 3.960 0.050 0.000 0.301 346 G C -0.215 174.714 174.900 0.049 0.000 1.233 346 G CA 0.245 45.382 45.100 0.062 0.000 0.993 346 G HN 0.464 nan 8.290 nan 0.000 0.553 347 L N 0.252 121.478 121.223 0.004 0.000 2.848 347 L HA 0.518 4.888 4.340 0.050 0.000 0.240 347 L C 0.564 177.406 176.870 -0.046 0.000 1.232 347 L CA 0.029 54.832 54.840 -0.062 0.000 1.031 347 L CB 0.219 42.187 42.059 -0.152 0.000 1.338 347 L HN 0.513 nan 8.230 nan 0.000 0.509 348 L N 0.193 121.428 121.223 0.019 0.000 2.321 348 L HA 0.439 4.809 4.340 0.050 0.000 0.272 348 L C -0.566 176.348 176.870 0.073 0.000 1.050 348 L CA 0.004 54.866 54.840 0.036 0.000 0.893 348 L CB 0.344 42.433 42.059 0.051 0.000 1.272 348 L HN 0.092 nan 8.230 nan 0.000 0.435 349 C N 2.929 122.288 119.300 0.097 0.000 2.779 349 C HA 1.009 5.499 4.460 0.050 0.000 0.314 349 C C 0.203 175.270 174.990 0.128 0.000 1.231 349 C CA -0.549 58.554 59.018 0.141 0.000 1.652 349 C CB 1.270 29.172 27.740 0.269 0.000 2.198 349 C HN 0.950 nan 8.230 nan 0.000 0.483 350 A N 1.052 123.929 122.820 0.095 0.000 2.606 350 A HA 0.905 5.255 4.320 0.050 0.000 0.293 350 A C -1.566 176.018 177.584 -0.000 0.000 1.082 350 A CA -0.374 51.703 52.037 0.067 0.000 0.685 350 A CB 0.865 19.898 19.000 0.054 0.000 1.284 350 A HN 0.768 nan 8.150 nan 0.000 0.408 351 I N 1.194 121.734 120.570 -0.049 0.000 2.418 351 I HA 0.340 4.540 4.170 0.050 0.000 0.287 351 I C -0.067 175.846 176.117 -0.339 0.000 1.008 351 I CA -0.229 60.922 61.300 -0.249 0.000 1.104 351 I CB 1.914 39.685 38.000 -0.381 0.000 1.264 351 I HN 0.806 nan 8.210 nan 0.000 0.438 352 E N 6.075 126.083 120.200 -0.320 0.000 2.227 352 E HA 0.458 4.838 4.350 0.050 0.000 0.282 352 E C -1.459 174.913 176.600 -0.380 0.000 1.015 352 E CA -0.474 55.796 56.400 -0.216 0.000 0.823 352 E CB 1.074 30.722 29.700 -0.086 0.000 1.081 352 E HN 0.316 nan 8.360 nan 0.000 0.396 353 F N 2.192 122.145 119.950 0.005 0.000 2.483 353 F HA 0.353 4.910 4.527 0.050 0.000 0.329 353 F C 0.485 176.284 175.800 -0.002 0.000 1.064 353 F CA -0.942 57.057 58.000 -0.003 0.000 0.986 353 F CB 1.258 40.246 39.000 -0.020 0.000 1.218 353 F HN 0.207 nan 8.300 nan 0.000 0.484 354 K N 1.318 121.842 120.400 0.207 0.000 2.220 354 K HA 0.079 4.429 4.320 0.050 0.000 0.283 354 K C 0.311 176.973 176.600 0.104 0.000 1.098 354 K CA -0.135 56.221 56.287 0.115 0.000 0.928 354 K CB -0.017 32.534 32.500 0.084 0.000 1.214 354 K HN 0.615 nan 8.250 nan 0.000 0.442 355 N N 1.322 120.074 118.700 0.086 0.000 2.515 355 N HA -0.140 4.630 4.740 0.050 0.000 0.185 355 N C 0.367 175.893 175.510 0.028 0.000 1.109 355 N CA 0.597 53.676 53.050 0.050 0.000 0.903 355 N CB 0.266 38.782 38.487 0.049 0.000 0.969 355 N HN 0.370 nan 8.380 nan 0.000 0.450 356 E N 0.355 120.574 120.200 0.033 0.000 2.274 356 E HA 0.005 4.386 4.350 0.050 0.000 0.194 356 E C 1.429 178.044 176.600 0.024 0.000 0.996 356 E CA 0.713 57.127 56.400 0.024 0.000 0.840 356 E CB -0.106 29.608 29.700 0.023 0.000 0.772 356 E HN 0.482 nan 8.360 nan 0.000 0.491 357 L N -0.150 121.092 121.223 0.032 0.000 2.470 357 L HA 0.235 4.606 4.340 0.050 0.000 0.219 357 L C 0.290 177.175 176.870 0.025 0.000 1.071 357 L CA -0.072 54.789 54.840 0.034 0.000 0.850 357 L CB 0.229 42.318 42.059 0.049 0.000 1.040 357 L HN 0.002 nan 8.230 nan 0.000 0.475 358 V N -3.748 116.165 119.914 -0.002 0.000 2.925 358 V HA 0.407 4.557 4.120 0.050 0.000 0.311 358 V C -0.517 175.512 176.094 -0.108 0.000 1.104 358 V CA -1.001 61.260 62.300 -0.065 0.000 0.954 358 V CB 2.084 33.805 31.823 -0.170 0.000 1.022 358 V HN 0.042 nan 8.190 nan 0.000 0.427 359 N N 1.775 120.394 118.700 -0.135 0.000 2.415 359 N HA 0.179 4.949 4.740 0.050 0.000 0.250 359 N C 0.895 176.235 175.510 -0.284 0.000 1.127 359 N CA 0.099 53.061 53.050 -0.146 0.000 0.945 359 N CB 1.685 40.124 38.487 -0.080 0.000 1.196 359 N HN 0.645 nan 8.380 nan 0.000 0.499 360 V N 4.377 124.148 119.914 -0.239 0.000 2.490 360 V HA -0.224 3.926 4.120 0.050 0.000 0.250 360 V C 2.332 178.285 176.094 -0.235 0.000 1.061 360 V CA 0.944 63.063 62.300 -0.302 0.000 1.064 360 V CB -0.514 31.233 31.823 -0.126 0.000 0.670 360 V HN 0.582 nan 8.190 nan 0.000 0.461 361 L N 0.683 121.823 121.223 -0.138 0.000 2.079 361 L HA -0.195 4.175 4.340 0.050 0.000 0.210 361 L C 2.006 178.805 176.870 -0.118 0.000 1.081 361 L CA 2.090 56.873 54.840 -0.094 0.000 0.752 361 L CB -0.915 41.115 42.059 -0.047 0.000 0.896 361 L HN 0.278 nan 8.230 nan 0.000 0.433 362 D N -0.291 120.013 120.400 -0.159 0.000 2.178 362 D HA -0.165 4.505 4.640 0.050 0.000 0.201 362 D C 2.286 178.436 176.300 -0.249 0.000 0.980 362 D CA 1.712 55.635 54.000 -0.128 0.000 0.842 362 D CB -0.115 40.649 40.800 -0.060 0.000 0.948 362 D HN 0.487 nan 8.370 nan 0.000 0.472 363 I N 0.282 120.519 120.570 -0.556 0.000 2.252 363 I HA -0.262 3.939 4.170 0.050 0.000 0.245 363 I C 2.364 178.377 176.117 -0.175 0.000 1.102 363 I CA 0.579 61.552 61.300 -0.544 0.000 1.385 363 I CB -0.348 37.203 38.000 -0.748 0.000 1.064 363 I HN 0.066 nan 8.210 nan 0.000 0.414 364 C N 1.008 120.227 119.300 -0.136 0.000 2.429 364 C HA -0.132 4.358 4.460 0.050 0.000 0.277 364 C C 2.767 177.744 174.990 -0.021 0.000 1.262 364 C CA 0.622 59.611 59.018 -0.049 0.000 1.733 364 C CB -1.081 26.638 27.740 -0.035 0.000 2.010 364 C HN 0.462 nan 8.230 nan 0.000 0.483 365 L N 0.704 121.916 121.223 -0.018 0.000 2.093 365 L HA -0.133 4.238 4.340 0.050 0.000 0.208 365 L C 2.608 179.495 176.870 0.028 0.000 1.085 365 L CA 1.342 56.187 54.840 0.009 0.000 0.755 365 L CB -0.708 41.361 42.059 0.017 0.000 0.904 365 L HN 0.238 nan 8.230 nan 0.000 0.435 366 K N 0.606 121.040 120.400 0.057 0.000 2.025 366 K HA -0.152 4.198 4.320 0.050 0.000 0.207 366 K C 1.972 178.582 176.600 0.017 0.000 1.049 366 K CA 1.249 57.554 56.287 0.031 0.000 0.933 366 K CB -0.446 32.144 32.500 0.150 0.000 0.714 366 K HN -0.072 nan 8.250 nan 0.000 0.438 367 L N 1.984 123.231 121.223 0.040 0.000 2.010 367 L HA -0.276 4.094 4.340 0.050 0.000 0.219 367 L C 2.354 179.262 176.870 0.064 0.000 1.077 367 L CA 2.016 56.876 54.840 0.033 0.000 0.773 367 L CB -1.162 40.908 42.059 0.019 0.000 0.892 367 L HN 0.373 nan 8.230 nan 0.000 0.436 368 K N -0.097 120.344 120.400 0.068 0.000 1.991 368 K HA -0.265 4.085 4.320 0.050 0.000 0.212 368 K C 2.050 178.786 176.600 0.228 0.000 1.049 368 K CA 2.080 58.446 56.287 0.132 0.000 0.932 368 K CB -0.327 32.194 32.500 0.035 0.000 0.717 368 K HN 0.459 nan 8.250 nan 0.000 0.441 369 E N 0.499 120.764 120.200 0.110 0.000 2.130 369 E HA -0.199 4.181 4.350 0.050 0.000 0.196 369 E C 1.169 177.785 176.600 0.026 0.000 0.998 369 E CA 1.524 57.959 56.400 0.059 0.000 0.806 369 E CB -0.110 29.579 29.700 -0.018 0.000 0.738 369 E HN 0.492 nan 8.360 nan 0.000 0.459 370 N N -0.961 117.753 118.700 0.022 0.000 2.461 370 N HA 0.038 4.808 4.740 0.050 0.000 0.188 370 N C 0.436 175.973 175.510 0.045 0.000 1.134 370 N CA 0.240 53.295 53.050 0.008 0.000 0.878 370 N CB 0.545 39.026 38.487 -0.010 0.000 0.972 370 N HN 0.281 nan 8.380 nan 0.000 0.456 371 G N 1.325 110.184 108.800 0.100 0.000 2.142 371 G HA2 -0.239 3.751 3.960 0.050 0.000 0.225 371 G HA3 -0.239 3.751 3.960 0.050 0.000 0.225 371 G C -0.405 174.668 174.900 0.288 0.000 1.015 371 G CA -0.242 44.928 45.100 0.118 0.000 0.716 371 G HN 0.306 nan 8.290 nan 0.000 0.508 372 L N 0.828 122.207 121.223 0.260 0.000 2.470 372 L HA 0.796 5.167 4.340 0.050 0.000 0.268 372 L C 0.002 176.952 176.870 0.133 0.000 0.964 372 L CA -1.504 53.450 54.840 0.189 0.000 0.839 372 L CB 1.432 43.460 42.059 -0.052 0.000 1.276 372 L HN 0.350 nan 8.230 nan 0.000 0.403 373 I N 1.994 122.642 120.570 0.130 0.000 2.377 373 I HA 0.799 4.999 4.170 0.050 0.000 0.293 373 I C -0.393 175.762 176.117 0.063 0.000 0.987 373 I CA 0.057 61.372 61.300 0.024 0.000 1.185 373 I CB 1.749 39.678 38.000 -0.119 0.000 1.341 373 I HN 0.649 nan 8.210 nan 0.000 0.455 374 T N 2.867 117.441 114.554 0.033 0.000 2.618 374 T HA 0.609 4.989 4.350 0.050 0.000 0.293 374 T C -0.591 174.112 174.700 0.004 0.000 1.093 374 T CA -1.081 61.039 62.100 0.033 0.000 1.061 374 T CB 1.963 70.883 68.868 0.087 0.000 1.498 374 T HN 0.779 nan 8.240 nan 0.000 0.494 375 R N 0.358 120.866 120.500 0.013 0.000 2.836 375 R HA 0.513 4.883 4.340 0.050 0.000 0.269 375 R C -1.565 174.770 176.300 0.059 0.000 1.010 375 R CA -0.695 55.423 56.100 0.031 0.000 0.930 375 R CB 1.579 31.908 30.300 0.048 0.000 1.218 375 R HN 0.953 nan 8.270 nan 0.000 0.473 376 D N 1.109 121.544 120.400 0.058 0.000 2.217 376 D HA 0.335 5.005 4.640 0.050 0.000 0.248 376 D C -0.736 175.604 176.300 0.067 0.000 1.008 376 D CA -0.448 53.596 54.000 0.073 0.000 0.914 376 D CB 1.808 42.643 40.800 0.058 0.000 1.182 376 D HN 0.118 nan 8.370 nan 0.000 0.451 377 V N 1.762 121.721 119.914 0.076 0.000 2.555 377 V HA 0.235 4.385 4.120 0.050 0.000 0.302 377 V C 0.461 176.607 176.094 0.086 0.000 1.038 377 V CA -0.723 61.594 62.300 0.029 0.000 0.887 377 V CB 0.891 32.748 31.823 0.056 0.000 0.991 377 V HN 0.766 nan 8.190 nan 0.000 0.434 378 H N 2.580 121.674 119.070 0.040 0.000 3.010 378 H HA -0.198 4.388 4.556 0.050 0.000 0.272 378 H C 0.952 176.299 175.328 0.030 0.000 1.151 378 H CA 1.106 57.171 56.048 0.029 0.000 1.159 378 H CB -0.902 28.875 29.762 0.024 0.000 1.295 378 H HN 1.059 nan 8.280 nan 0.000 0.344 379 D N -1.724 118.746 120.400 0.115 0.000 2.978 379 D HA -0.199 4.472 4.640 0.050 0.000 0.205 379 D C 1.325 177.681 176.300 0.094 0.000 1.093 379 D CA 1.947 55.995 54.000 0.079 0.000 1.006 379 D CB -0.945 39.892 40.800 0.062 0.000 1.116 379 D HN 0.617 nan 8.370 nan 0.000 0.419 380 K N -1.358 119.124 120.400 0.137 0.000 2.403 380 K HA 0.190 4.540 4.320 0.050 0.000 0.199 380 K C 0.267 176.991 176.600 0.207 0.000 1.199 380 K CA 0.584 56.962 56.287 0.152 0.000 0.924 380 K CB 0.865 33.437 32.500 0.119 0.000 1.137 380 K HN -0.011 nan 8.250 nan 0.000 0.510 381 T N 1.190 115.852 114.554 0.180 0.000 2.863 381 T HA 0.503 4.883 4.350 0.050 0.000 0.285 381 T C -0.584 174.221 174.700 0.176 0.000 1.009 381 T CA -0.578 61.618 62.100 0.159 0.000 0.989 381 T CB 1.923 70.857 68.868 0.109 0.000 1.004 381 T HN -0.027 nan 8.240 nan 0.000 0.455 382 I N 2.742 123.431 120.570 0.198 0.000 2.339 382 I HA 0.348 4.548 4.170 0.050 0.000 0.290 382 I C 0.497 176.701 176.117 0.145 0.000 0.994 382 I CA -0.952 60.461 61.300 0.189 0.000 1.191 382 I CB 1.064 39.232 38.000 0.281 0.000 1.343 382 I HN 0.278 nan 8.210 nan 0.000 0.458 383 R N 6.759 127.334 120.500 0.124 0.000 2.491 383 R HA 0.397 4.768 4.340 0.050 0.000 0.283 383 R C -0.877 175.524 176.300 0.167 0.000 1.072 383 R CA -0.169 55.999 56.100 0.114 0.000 1.048 383 R CB 0.587 30.929 30.300 0.070 0.000 0.983 383 R HN 0.539 nan 8.270 nan 0.000 0.450 384 L N 3.089 124.428 121.223 0.193 0.000 2.417 384 L HA 0.287 4.657 4.340 0.050 0.000 0.259 384 L C -0.147 176.775 176.870 0.086 0.000 1.023 384 L CA -0.426 54.618 54.840 0.340 0.000 0.901 384 L CB 1.670 44.022 42.059 0.488 0.000 1.227 384 L HN 0.647 nan 8.230 nan 0.000 0.454 385 T N -0.576 113.907 114.554 -0.118 0.000 3.198 385 T HA 0.390 4.770 4.350 0.050 0.000 0.352 385 T C -2.781 171.637 174.700 -0.469 0.000 1.197 385 T CA -1.624 60.320 62.100 -0.260 0.000 1.427 385 T CB 1.282 70.074 68.868 -0.128 0.000 0.983 385 T HN 0.095 nan 8.240 nan 0.000 0.560 386 P HA 0.448 nan 4.420 nan 0.000 0.276 386 P C -2.777 174.259 177.300 -0.440 0.000 1.252 386 P CA -1.822 60.769 63.100 -0.849 0.000 0.802 386 P CB -0.036 30.868 31.700 -1.326 0.000 1.035 387 P HA 0.100 nan 4.420 nan 0.000 0.268 387 P C 0.962 178.147 177.300 -0.191 0.000 1.208 387 P CA 0.267 63.240 63.100 -0.212 0.000 0.777 387 P CB 0.227 31.828 31.700 -0.165 0.000 0.875 388 L N 1.292 122.436 121.223 -0.133 0.000 2.478 388 L HA -0.041 4.329 4.340 0.050 0.000 0.223 388 L C 1.736 178.562 176.870 -0.073 0.000 1.140 388 L CA 0.834 55.611 54.840 -0.105 0.000 0.842 388 L CB -0.698 41.317 42.059 -0.072 0.000 0.953 388 L HN 0.511 nan 8.230 nan 0.000 0.452 389 C N -1.495 117.771 119.300 -0.056 0.000 2.551 389 C HA 0.288 4.778 4.460 0.050 0.000 0.284 389 C C 1.166 176.133 174.990 -0.039 0.000 1.329 389 C CA -1.328 57.675 59.018 -0.024 0.000 1.683 389 C CB -1.945 25.804 27.740 0.014 0.000 1.730 389 C HN 0.309 nan 8.230 nan 0.000 0.591 390 I N 2.249 122.771 120.570 -0.079 0.000 2.696 390 I HA 0.181 4.381 4.170 0.050 0.000 0.284 390 I C 0.577 176.672 176.117 -0.038 0.000 1.129 390 I CA 0.695 61.950 61.300 -0.075 0.000 1.410 390 I CB 1.228 39.141 38.000 -0.144 0.000 1.399 390 I HN 0.272 nan 8.210 nan 0.000 0.579 391 T N 6.509 121.066 114.554 0.004 0.000 2.902 391 T HA 0.115 4.495 4.350 0.050 0.000 0.280 391 T C 1.045 175.758 174.700 0.022 0.000 0.992 391 T CA -0.618 61.498 62.100 0.026 0.000 1.015 391 T CB 1.583 70.488 68.868 0.061 0.000 1.044 391 T HN 0.625 nan 8.240 nan 0.000 0.520 392 K N 1.043 121.462 120.400 0.032 0.000 2.063 392 K HA -0.173 4.177 4.320 0.050 0.000 0.208 392 K C 2.072 178.707 176.600 0.058 0.000 1.048 392 K CA 1.703 58.017 56.287 0.044 0.000 0.928 392 K CB -0.039 32.489 32.500 0.048 0.000 0.713 392 K HN 0.713 nan 8.250 nan 0.000 0.442 393 E N 0.439 120.678 120.200 0.065 0.000 2.058 393 E HA -0.247 4.133 4.350 0.050 0.000 0.194 393 E C 2.092 178.748 176.600 0.093 0.000 0.997 393 E CA 1.479 57.927 56.400 0.079 0.000 0.801 393 E CB 0.069 29.821 29.700 0.086 0.000 0.746 393 E HN 0.406 nan 8.360 nan 0.000 0.450 394 Q N -0.173 119.694 119.800 0.111 0.000 2.084 394 Q HA -0.169 4.201 4.340 0.050 0.000 0.202 394 Q C 2.231 178.209 176.000 -0.038 0.000 0.978 394 Q CA 0.924 56.805 55.803 0.130 0.000 0.844 394 Q CB -0.050 28.827 28.738 0.231 0.000 0.898 394 Q HN 0.238 nan 8.270 nan 0.000 0.426 395 L N 1.271 122.488 121.223 -0.010 0.000 2.083 395 L HA -0.197 4.173 4.340 0.050 0.000 0.209 395 L C 1.578 178.512 176.870 0.107 0.000 1.083 395 L CA 1.797 56.632 54.840 -0.008 0.000 0.752 395 L CB -0.591 41.454 42.059 -0.023 0.000 0.899 395 L HN 0.222 nan 8.230 nan 0.000 0.433 396 D N -1.163 119.291 120.400 0.089 0.000 2.162 396 D HA -0.182 4.488 4.640 0.050 0.000 0.203 396 D C 1.945 178.271 176.300 0.044 0.000 0.967 396 D CA 0.818 54.871 54.000 0.090 0.000 0.840 396 D CB 0.204 41.049 40.800 0.076 0.000 0.972 396 D HN 0.475 nan 8.370 nan 0.000 0.482 397 E N 0.281 120.491 120.200 0.016 0.000 2.118 397 E HA -0.172 4.209 4.350 0.050 0.000 0.195 397 E C 1.939 178.480 176.600 -0.097 0.000 0.992 397 E CA 0.925 57.322 56.400 -0.005 0.000 0.804 397 E CB 0.139 29.878 29.700 0.065 0.000 0.741 397 E HN 0.195 nan 8.360 nan 0.000 0.458 398 C N -0.025 119.144 119.300 -0.220 0.000 2.457 398 C HA -0.031 4.459 4.460 0.050 0.000 0.278 398 C C 2.733 177.653 174.990 -0.118 0.000 1.309 398 C CA 1.066 59.887 59.018 -0.328 0.000 1.735 398 C CB -0.947 26.483 27.740 -0.517 0.000 1.992 398 C HN 0.534 nan 8.230 nan 0.000 0.493 399 T N 0.872 115.466 114.554 0.065 0.000 2.746 399 T HA -0.155 4.225 4.350 0.050 0.000 0.267 399 T C 1.718 176.422 174.700 0.006 0.000 1.039 399 T CA 1.310 63.456 62.100 0.076 0.000 1.142 399 T CB -0.257 68.663 68.868 0.086 0.000 0.866 399 T HN 0.514 nan 8.240 nan 0.000 0.444 400 E N 0.983 121.186 120.200 0.005 0.000 2.051 400 E HA -0.043 4.337 4.350 0.050 0.000 0.192 400 E C 2.270 178.869 176.600 -0.001 0.000 0.991 400 E CA 0.832 57.236 56.400 0.006 0.000 0.799 400 E CB -0.507 29.201 29.700 0.014 0.000 0.748 400 E HN 0.515 nan 8.360 nan 0.000 0.449 401 I N 0.737 121.292 120.570 -0.025 0.000 2.264 401 I HA -0.287 3.913 4.170 0.050 0.000 0.248 401 I C 2.368 178.474 176.117 -0.020 0.000 1.111 401 I CA 1.000 62.283 61.300 -0.029 0.000 1.382 401 I CB -0.238 37.725 38.000 -0.063 0.000 1.060 401 I HN 0.051 nan 8.210 nan 0.000 0.418 402 I N -0.547 120.002 120.570 -0.034 0.000 2.286 402 I HA -0.217 3.983 4.170 0.050 0.000 0.245 402 I C 2.460 178.611 176.117 0.057 0.000 1.104 402 I CA 0.958 62.262 61.300 0.006 0.000 1.397 402 I CB -0.270 37.727 38.000 -0.005 0.000 1.072 402 I HN -0.019 nan 8.210 nan 0.000 0.417 403 V N 1.100 121.036 119.914 0.037 0.000 2.307 403 V HA -0.300 3.850 4.120 0.050 0.000 0.245 403 V C 2.547 178.686 176.094 0.076 0.000 1.045 403 V CA 1.945 64.276 62.300 0.051 0.000 1.024 403 V CB -0.632 31.205 31.823 0.023 0.000 0.651 403 V HN 0.414 nan 8.190 nan 0.000 0.449 404 K N -0.254 120.183 120.400 0.061 0.000 2.063 404 K HA -0.219 4.131 4.320 0.050 0.000 0.208 404 K C 2.104 178.773 176.600 0.114 0.000 1.048 404 K CA 2.143 58.474 56.287 0.073 0.000 0.928 404 K CB -0.312 32.215 32.500 0.045 0.000 0.713 404 K HN 0.502 nan 8.250 nan 0.000 0.442 405 T N 0.585 115.208 114.554 0.115 0.000 2.777 405 T HA -0.088 4.293 4.350 0.050 0.000 0.266 405 T C 1.834 176.733 174.700 0.332 0.000 1.040 405 T CA 1.359 63.564 62.100 0.174 0.000 1.141 405 T CB -0.064 68.885 68.868 0.135 0.000 0.868 405 T HN 0.023 nan 8.240 nan 0.000 0.444 406 V N 1.231 121.311 119.914 0.275 0.000 2.515 406 V HA -0.098 4.052 4.120 0.050 0.000 0.250 406 V C 2.373 178.640 176.094 0.288 0.000 1.058 406 V CA 1.400 63.893 62.300 0.321 0.000 1.064 406 V CB -0.457 31.552 31.823 0.311 0.000 0.675 406 V HN 0.431 nan 8.190 nan 0.000 0.461 407 K N -0.694 119.828 120.400 0.204 0.000 2.211 407 K HA -0.122 4.228 4.320 0.050 0.000 0.203 407 K C 1.973 178.634 176.600 0.103 0.000 1.050 407 K CA 1.291 57.659 56.287 0.134 0.000 0.945 407 K CB -0.247 32.309 32.500 0.093 0.000 0.732 407 K HN 0.457 nan 8.250 nan 0.000 0.451 408 F N 0.038 119.957 119.950 -0.052 0.000 2.269 408 F HA -0.142 4.415 4.527 0.050 0.000 0.301 408 F C 0.995 176.541 175.800 -0.423 0.000 1.082 408 F CA 1.330 59.167 58.000 -0.272 0.000 1.360 408 F CB 0.158 38.907 39.000 -0.417 0.000 1.041 408 F HN -0.085 nan 8.300 nan 0.000 0.512 409 F N -0.805 119.198 119.950 0.088 0.000 2.678 409 F HA 0.153 4.711 4.527 0.051 0.000 0.305 409 F C 1.111 176.897 175.800 -0.023 0.000 1.090 409 F CA -0.568 57.434 58.000 0.004 0.000 1.272 409 F CB -0.436 38.580 39.000 0.027 0.000 1.060 409 F HN -0.260 nan 8.300 nan 0.000 0.576 410 D N 0.000 120.468 120.400 0.113 0.000 6.856 410 D HA 0.000 4.670 4.640 0.050 0.000 0.175 410 D CA 0.000 54.043 54.000 0.071 0.000 0.868 410 D CB 0.000 40.841 40.800 0.069 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683