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 1gjq_1_A DATA FIRST_RESID 3 DATA SEQUENCE DMKAAEQYQG AASAVDPAHV VRTNGAPDMS ESEFNEAKQI YFQRCAGCHG DATA SEQUENCE VLRKGATGKP LTPDITQQRG QQYLEALITY GTPLGMPNWG SSGELSKEQI DATA SEQUENCE TLMAKYIQHT PPQPPEWGMP EMRESWKVLV KPEDRPKKQL NDLDLPNLFS DATA SEQUENCE VTLRDAGQIA LVDGDSKKIV KVIDTGYAVH ISRMSASGRY LLVIGRDARI DATA SEQUENCE DMIDLWAKEP TKVAEIKIGI EARSVESSKF KGYEDRYTIA GAYWPPQFAI DATA SEQUENCE MDGETLEPKQ IVSTRGMTVD TQTYHPEPRV AAIIASHEHP EFIVNVKETG DATA SEQUENCE KVLLVNYKDI DNLTVTSIGA APFLHDGGWD SSHRYFMTAA NNSNKVAVID DATA SEQUENCE SKDRRLSALV DVGKTPHPGR GANFVHPKYG PVWSTSHLGD GSISLIGTDP DATA SEQUENCE KNHPQYAWKK VAELQGQGGG SLFIKTHPKS SHLYVDTTFN PDARISQSVA DATA SEQUENCE VFDLKNLDAK YQVLPIAEWA DLGEGAKRVV QPEYNKRGDE VWFSVWNGKN DATA SEQUENCE DSSALVVVDD KTLKLKAVVK DPRLITPTGK FNVYNTQHDV Y 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.002 0.000 2.045 3 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 3 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 4 M N 0.611 120.211 119.600 0.001 0.000 1.806 4 M HA -0.285 4.096 4.480 -0.166 0.000 0.316 4 M C 1.294 177.599 176.300 0.008 0.000 0.664 4 M CA 1.252 56.553 55.300 0.003 0.000 0.687 4 M CB 0.217 32.816 32.600 -0.002 0.000 1.129 4 M HN 0.629 nan 8.290 nan 0.000 0.373 5 K N 1.388 121.793 120.400 0.009 0.000 2.277 5 K HA -0.263 3.957 4.320 -0.166 0.000 0.206 5 K C 1.423 178.035 176.600 0.021 0.000 1.044 5 K CA 2.467 58.762 56.287 0.014 0.000 0.932 5 K CB -0.356 32.150 32.500 0.009 0.000 0.726 5 K HN 0.637 nan 8.250 nan 0.000 0.473 6 A N 0.162 122.990 122.820 0.013 0.000 1.873 6 A HA 0.060 4.280 4.320 -0.166 0.000 0.215 6 A C 2.353 179.961 177.584 0.041 0.000 1.186 6 A CA 1.677 53.721 52.037 0.012 0.000 0.616 6 A CB -0.981 18.006 19.000 -0.021 0.000 0.823 6 A HN 0.459 nan 8.150 nan 0.000 0.442 7 A N -0.441 122.399 122.820 0.035 0.000 2.168 7 A HA -0.035 4.186 4.320 -0.166 0.000 0.215 7 A C 1.741 179.411 177.584 0.144 0.000 1.152 7 A CA 1.302 53.395 52.037 0.094 0.000 0.716 7 A CB -0.396 18.635 19.000 0.050 0.000 0.794 7 A HN 0.657 nan 8.150 nan 0.000 0.465 8 E N -0.878 119.373 120.200 0.086 0.000 2.318 8 E HA -0.080 4.171 4.350 -0.166 0.000 0.193 8 E C 1.620 178.257 176.600 0.062 0.000 0.998 8 E CA 0.506 56.944 56.400 0.063 0.000 0.859 8 E CB 0.056 29.778 29.700 0.036 0.000 0.812 8 E HN 0.477 nan 8.360 nan 0.000 0.492 9 Q N -0.637 119.211 119.800 0.081 0.000 2.376 9 Q HA -0.047 4.194 4.340 -0.166 0.000 0.206 9 Q C 1.633 177.691 176.000 0.098 0.000 0.921 9 Q CA 0.539 56.383 55.803 0.068 0.000 0.911 9 Q CB -0.137 28.636 28.738 0.057 0.000 1.032 9 Q HN 0.369 nan 8.270 nan 0.000 0.510 10 Y N 1.683 121.979 120.300 -0.007 0.000 2.242 10 Y HA -0.124 4.326 4.550 -0.166 0.000 0.291 10 Y C 1.162 177.058 175.900 -0.008 0.000 1.137 10 Y CA 1.607 59.703 58.100 -0.007 0.000 1.181 10 Y CB 0.294 38.750 38.460 -0.007 0.000 0.989 10 Y HN 0.055 nan 8.280 nan 0.000 0.527 11 Q N -0.697 119.043 119.800 -0.100 0.000 2.186 11 Q HA 0.230 4.471 4.340 -0.166 0.000 0.241 11 Q C 1.544 177.498 176.000 -0.076 0.000 0.849 11 Q CA 0.224 55.925 55.803 -0.170 0.000 1.053 11 Q CB 0.562 29.234 28.738 -0.110 0.000 1.146 11 Q HN 0.549 nan 8.270 nan 0.000 0.475 12 G N 0.063 108.836 108.800 -0.044 0.000 2.712 12 G HA2 0.173 4.033 3.960 -0.166 0.000 0.212 12 G HA3 0.173 4.033 3.960 -0.166 0.000 0.212 12 G C 0.588 175.469 174.900 -0.032 0.000 1.142 12 G CA 0.316 45.402 45.100 -0.023 0.000 0.789 12 G HN 0.377 nan 8.290 nan 0.000 0.535 13 A N 0.180 122.969 122.820 -0.051 0.000 2.332 13 A HA 0.737 4.957 4.320 -0.166 0.000 0.258 13 A C 0.785 178.342 177.584 -0.045 0.000 1.087 13 A CA 0.236 52.245 52.037 -0.046 0.000 0.802 13 A CB 0.382 19.349 19.000 -0.057 0.000 1.042 13 A HN 0.856 nan 8.150 nan 0.000 0.489 14 A N 0.817 123.616 122.820 -0.035 0.000 2.386 14 A HA 0.507 4.728 4.320 -0.166 0.000 0.248 14 A C 0.828 178.390 177.584 -0.037 0.000 1.082 14 A CA 0.415 52.433 52.037 -0.031 0.000 0.789 14 A CB -0.039 18.947 19.000 -0.022 0.000 1.025 14 A HN 1.330 nan 8.150 nan 0.000 0.490 15 S N 0.378 116.059 115.700 -0.033 0.000 2.576 15 S HA 0.380 4.751 4.470 -0.166 0.000 0.276 15 S C 1.274 175.855 174.600 -0.032 0.000 1.339 15 S CA -0.036 58.143 58.200 -0.036 0.000 1.039 15 S CB 0.781 63.962 63.200 -0.031 0.000 0.902 15 S HN 1.414 nan 8.310 nan 0.000 0.516 16 A N 4.356 127.154 122.820 -0.037 0.000 2.168 16 A HA 0.191 4.412 4.320 -0.166 0.000 0.215 16 A C 0.694 178.256 177.584 -0.037 0.000 1.152 16 A CA 0.254 52.269 52.037 -0.037 0.000 0.716 16 A CB -0.403 18.572 19.000 -0.041 0.000 0.794 16 A HN 0.675 nan 8.150 nan 0.000 0.465 17 V N 1.898 121.793 119.914 -0.032 0.000 2.521 17 V HA 0.052 4.073 4.120 -0.166 0.000 0.286 17 V C 0.082 176.171 176.094 -0.007 0.000 1.034 17 V CA -0.432 61.852 62.300 -0.025 0.000 1.045 17 V CB 0.837 32.649 31.823 -0.018 0.000 0.974 17 V HN 0.396 nan 8.190 nan 0.000 0.480 18 D N 6.807 127.209 120.400 0.002 0.000 2.343 18 D HA 0.207 4.748 4.640 -0.166 0.000 0.255 18 D C -1.465 174.885 176.300 0.083 0.000 1.187 18 D CA -1.971 52.061 54.000 0.053 0.000 0.875 18 D CB 1.930 42.788 40.800 0.096 0.000 1.136 18 D HN 0.234 nan 8.370 nan 0.000 0.469 19 P HA -0.107 nan 4.420 nan 0.000 0.216 19 P C 0.887 178.208 177.300 0.035 0.000 1.150 19 P CA 1.239 64.359 63.100 0.034 0.000 0.837 19 P CB 0.199 31.909 31.700 0.016 0.000 0.786 20 A N -1.183 121.663 122.820 0.044 0.000 2.125 20 A HA -0.203 4.017 4.320 -0.166 0.000 0.219 20 A C 1.814 179.331 177.584 -0.113 0.000 1.156 20 A CA 1.330 53.353 52.037 -0.024 0.000 0.671 20 A CB -1.318 17.666 19.000 -0.026 0.000 0.794 20 A HN 0.315 nan 8.150 nan 0.000 0.459 21 H N -1.395 117.667 119.070 -0.013 0.000 2.575 21 H HA 0.207 4.663 4.556 -0.166 0.000 0.267 21 H C -0.402 174.918 175.328 -0.013 0.000 0.966 21 H CA 0.247 56.287 56.048 -0.013 0.000 1.165 21 H CB 0.474 30.228 29.762 -0.013 0.000 1.433 21 H HN 0.217 nan 8.280 nan 0.000 0.544 22 V N 3.847 123.802 119.914 0.068 0.000 2.348 22 V HA 0.090 4.110 4.120 -0.166 0.000 0.270 22 V C 0.615 176.712 176.094 0.005 0.000 1.037 22 V CA -0.674 61.646 62.300 0.034 0.000 0.872 22 V CB 1.022 32.860 31.823 0.025 0.000 1.002 22 V HN 0.019 nan 8.190 nan 0.000 0.464 23 V N 2.869 122.783 119.914 -0.001 0.000 2.509 23 V HA 0.556 4.577 4.120 -0.166 0.000 0.284 23 V C 0.282 176.367 176.094 -0.015 0.000 1.047 23 V CA -0.902 61.388 62.300 -0.016 0.000 0.952 23 V CB 1.065 32.875 31.823 -0.021 0.000 0.988 23 V HN 0.886 nan 8.190 nan 0.000 0.469 24 R N 2.833 123.321 120.500 -0.021 0.000 2.340 24 R HA 0.446 4.687 4.340 -0.166 0.000 0.300 24 R C -0.374 175.911 176.300 -0.026 0.000 1.069 24 R CA -0.212 55.876 56.100 -0.020 0.000 0.984 24 R CB 0.916 31.203 30.300 -0.022 0.000 1.003 24 R HN 0.939 nan 8.270 nan 0.000 0.459 25 T N 4.051 118.591 114.554 -0.024 0.000 2.837 25 T HA 0.417 4.667 4.350 -0.166 0.000 0.285 25 T C -0.518 174.158 174.700 -0.040 0.000 0.984 25 T CA -0.572 61.508 62.100 -0.033 0.000 1.049 25 T CB 0.988 69.839 68.868 -0.028 0.000 0.947 25 T HN 0.692 nan 8.240 nan 0.000 0.472 26 N N -0.065 118.599 118.700 -0.060 0.000 3.802 26 N HA 0.355 4.996 4.740 -0.166 0.000 0.249 26 N C -0.012 175.444 175.510 -0.089 0.000 1.265 26 N CA 0.616 53.616 53.050 -0.082 0.000 0.721 26 N CB 0.037 38.489 38.487 -0.059 0.000 1.595 26 N HN 0.972 nan 8.380 nan 0.000 0.364 27 G N -1.082 107.658 108.800 -0.101 0.000 2.155 27 G HA2 0.375 4.236 3.960 -0.166 0.000 0.135 27 G HA3 0.375 4.236 3.960 -0.166 0.000 0.135 27 G C -0.148 174.678 174.900 -0.123 0.000 1.023 27 G CA 0.598 45.646 45.100 -0.087 0.000 0.688 27 G HN 0.984 nan 8.290 nan 0.000 0.499 28 A N 0.047 122.746 122.820 -0.201 0.000 2.293 28 A HA 0.877 5.097 4.320 -0.166 0.000 0.302 28 A C -2.061 175.398 177.584 -0.208 0.000 1.119 28 A CA -1.422 50.419 52.037 -0.326 0.000 0.823 28 A CB 0.621 19.138 19.000 -0.804 0.000 1.097 28 A HN 0.114 nan 8.150 nan 0.000 0.491 29 P HA 0.143 nan 4.420 nan 0.000 0.271 29 P C -0.968 176.416 177.300 0.140 0.000 1.226 29 P CA -0.037 63.078 63.100 0.025 0.000 0.765 29 P CB 0.392 32.125 31.700 0.055 0.000 0.835 30 D N 4.560 125.026 120.400 0.109 0.000 2.472 30 D HA 0.087 4.627 4.640 -0.166 0.000 0.248 30 D C 0.448 176.837 176.300 0.148 0.000 1.174 30 D CA 0.936 55.018 54.000 0.136 0.000 0.883 30 D CB 0.190 41.034 40.800 0.074 0.000 1.149 30 D HN 0.338 nan 8.370 nan 0.000 0.488 31 M N -0.588 119.114 119.600 0.171 0.000 2.378 31 M HA 0.377 4.758 4.480 -0.166 0.000 0.289 31 M C -0.173 176.185 176.300 0.095 0.000 1.136 31 M CA -0.985 54.398 55.300 0.138 0.000 0.917 31 M CB 2.144 34.855 32.600 0.185 0.000 1.669 31 M HN 0.151 nan 8.290 nan 0.000 0.461 32 S N 1.441 117.185 115.700 0.074 0.000 2.606 32 S HA 0.177 4.548 4.470 -0.166 0.000 0.257 32 S C 0.637 175.277 174.600 0.067 0.000 1.327 32 S CA -0.039 58.190 58.200 0.049 0.000 0.984 32 S CB 0.758 63.981 63.200 0.038 0.000 0.941 32 S HN 0.859 nan 8.310 nan 0.000 0.576 33 E N 0.448 120.670 120.200 0.036 0.000 2.085 33 E HA -0.146 4.105 4.350 -0.166 0.000 0.194 33 E C 2.201 178.857 176.600 0.094 0.000 0.994 33 E CA 1.344 57.774 56.400 0.049 0.000 0.801 33 E CB -0.315 29.392 29.700 0.012 0.000 0.743 33 E HN 0.675 nan 8.360 nan 0.000 0.453 34 S N 0.408 116.144 115.700 0.060 0.000 2.383 34 S HA -0.179 4.192 4.470 -0.166 0.000 0.227 34 S C 1.795 176.423 174.600 0.048 0.000 1.026 34 S CA 1.173 59.400 58.200 0.046 0.000 0.981 34 S CB -0.046 63.169 63.200 0.027 0.000 0.818 34 S HN 0.215 nan 8.310 nan 0.000 0.472 35 E N -0.646 119.592 120.200 0.064 0.000 2.107 35 E HA -0.061 4.190 4.350 -0.166 0.000 0.191 35 E C 1.690 178.328 176.600 0.062 0.000 0.982 35 E CA 1.036 57.468 56.400 0.053 0.000 0.809 35 E CB -0.209 29.530 29.700 0.065 0.000 0.756 35 E HN 0.656 nan 8.360 nan 0.000 0.459 36 F N 2.090 122.023 119.950 -0.028 0.000 2.163 36 F HA -0.103 4.324 4.527 -0.166 0.000 0.297 36 F C 1.813 177.584 175.800 -0.047 0.000 1.094 36 F CA 1.116 59.106 58.000 -0.017 0.000 1.290 36 F CB 0.099 39.075 39.000 -0.040 0.000 1.017 36 F HN -0.081 nan 8.300 nan 0.000 0.483 37 N N 0.408 119.194 118.700 0.143 0.000 2.331 37 N HA -0.158 4.483 4.740 -0.166 0.000 0.180 37 N C 1.797 177.258 175.510 -0.082 0.000 1.019 37 N CA 1.101 54.177 53.050 0.043 0.000 0.881 37 N CB -0.439 38.100 38.487 0.087 0.000 0.972 37 N HN 0.518 nan 8.380 nan 0.000 0.435 38 E N 0.550 120.696 120.200 -0.089 0.000 2.107 38 E HA -0.024 4.226 4.350 -0.166 0.000 0.191 38 E C 1.689 178.164 176.600 -0.209 0.000 0.982 38 E CA 0.777 57.110 56.400 -0.112 0.000 0.809 38 E CB 0.097 29.752 29.700 -0.074 0.000 0.756 38 E HN 0.301 nan 8.360 nan 0.000 0.459 39 A N 1.365 123.991 122.820 -0.323 0.000 1.897 39 A HA -0.146 4.075 4.320 -0.166 0.000 0.215 39 A C 2.077 179.164 177.584 -0.827 0.000 1.181 39 A CA 1.408 53.126 52.037 -0.531 0.000 0.620 39 A CB -0.358 18.304 19.000 -0.563 0.000 0.821 39 A HN 0.132 nan 8.150 nan 0.000 0.443 40 K N -0.714 119.139 120.400 -0.912 0.000 2.147 40 K HA -0.231 3.989 4.320 -0.166 0.000 0.205 40 K C 2.210 178.740 176.600 -0.118 0.000 1.049 40 K CA 1.677 57.572 56.287 -0.652 0.000 0.936 40 K CB -0.076 32.224 32.500 -0.334 0.000 0.722 40 K HN 0.456 nan 8.250 nan 0.000 0.446 41 Q N 1.094 120.809 119.800 -0.141 0.000 2.046 41 Q HA -0.073 4.168 4.340 -0.166 0.000 0.200 41 Q C 1.791 177.751 176.000 -0.065 0.000 0.975 41 Q CA 1.670 57.445 55.803 -0.047 0.000 0.836 41 Q CB -0.118 28.579 28.738 -0.068 0.000 0.896 41 Q HN 0.400 nan 8.270 nan 0.000 0.428 42 I N -0.300 120.170 120.570 -0.166 0.000 2.226 42 I HA -0.267 3.803 4.170 -0.166 0.000 0.245 42 I C 1.942 177.896 176.117 -0.270 0.000 1.100 42 I CA 1.214 62.381 61.300 -0.221 0.000 1.374 42 I CB -0.378 37.460 38.000 -0.270 0.000 1.057 42 I HN 0.284 nan 8.210 nan 0.000 0.413 43 Y N 1.161 121.243 120.300 -0.364 0.000 2.097 43 Y HA -0.297 4.153 4.550 -0.166 0.000 0.282 43 Y C 2.153 177.825 175.900 -0.380 0.000 1.152 43 Y CA 1.840 59.699 58.100 -0.401 0.000 1.136 43 Y CB -0.452 37.725 38.460 -0.472 0.000 0.975 43 Y HN -0.004 nan 8.280 nan 0.000 0.498 44 F N -0.178 119.705 119.950 -0.112 0.000 2.558 44 F HA -0.100 4.328 4.527 -0.166 0.000 0.298 44 F C 2.355 178.090 175.800 -0.109 0.000 1.119 44 F CA 1.111 59.058 58.000 -0.088 0.000 1.451 44 F CB -0.230 38.780 39.000 0.017 0.000 1.091 44 F HN 0.134 nan 8.300 nan 0.000 0.563 45 Q N -0.404 119.389 119.800 -0.011 0.000 2.204 45 Q HA 0.022 4.262 4.340 -0.166 0.000 0.198 45 Q C 1.834 177.787 176.000 -0.078 0.000 0.946 45 Q CA 0.802 56.593 55.803 -0.020 0.000 0.859 45 Q CB 0.226 28.943 28.738 -0.034 0.000 0.946 45 Q HN 0.352 nan 8.270 nan 0.000 0.474 46 R N -1.679 118.684 120.500 -0.228 0.000 2.369 46 R HA 0.206 4.447 4.340 -0.166 0.000 0.210 46 R C 1.584 177.707 176.300 -0.294 0.000 0.881 46 R CA 0.431 56.367 56.100 -0.275 0.000 1.031 46 R CB 0.490 30.416 30.300 -0.623 0.000 1.184 46 R HN 0.208 nan 8.270 nan 0.000 0.581 47 C N 0.163 119.153 119.300 -0.516 0.000 2.964 47 C HA 0.412 4.773 4.460 -0.166 0.000 0.358 47 C C 2.614 177.270 174.990 -0.556 0.000 1.289 47 C CA 0.139 58.837 59.018 -0.534 0.000 1.856 47 C CB 0.243 27.490 27.740 -0.821 0.000 2.488 47 C HN 0.459 nan 8.230 nan 0.000 0.604 48 A N 1.934 124.285 122.820 -0.783 0.000 1.940 48 A HA 0.070 4.290 4.320 -0.166 0.000 0.219 48 A C 2.321 179.853 177.584 -0.086 0.000 1.176 48 A CA 2.207 53.963 52.037 -0.468 0.000 0.631 48 A CB -1.250 17.486 19.000 -0.440 0.000 0.814 48 A HN 0.552 nan 8.150 nan 0.000 0.446 49 G N -1.000 107.784 108.800 -0.027 0.000 2.446 49 G HA2 -0.292 3.569 3.960 -0.166 0.000 0.217 49 G HA3 -0.292 3.569 3.960 -0.166 0.000 0.217 49 G C 1.540 176.462 174.900 0.038 0.000 1.168 49 G CA 1.473 46.612 45.100 0.066 0.000 0.771 49 G HN 0.547 nan 8.290 nan 0.000 0.551 50 C N -0.930 118.363 119.300 -0.011 0.000 2.504 50 C HA 0.244 4.604 4.460 -0.166 0.000 0.279 50 C C 2.243 177.124 174.990 -0.183 0.000 1.358 50 C CA 0.174 59.129 59.018 -0.106 0.000 1.747 50 C CB -0.726 26.914 27.740 -0.168 0.000 2.037 50 C HN 0.496 nan 8.230 nan 0.000 0.503 51 H N 0.372 119.455 119.070 0.022 0.000 2.563 51 H HA 0.270 4.727 4.556 -0.165 0.000 0.264 51 H C 1.389 176.786 175.328 0.114 0.000 0.957 51 H CA 1.185 57.281 56.048 0.079 0.000 1.173 51 H CB 0.120 29.948 29.762 0.110 0.000 1.420 51 H HN 0.554 nan 8.280 nan 0.000 0.551 52 G N 0.233 109.137 108.800 0.174 0.000 2.712 52 G HA2 -0.240 3.620 3.960 -0.166 0.000 0.686 52 G HA3 -0.240 3.620 3.960 -0.166 0.000 0.686 52 G C 0.815 175.818 174.900 0.173 0.000 1.321 52 G CA -0.162 45.040 45.100 0.170 0.000 0.813 52 G HN 0.099 nan 8.290 nan 0.000 0.599 53 V N 1.120 121.117 119.914 0.137 0.000 2.407 53 V HA -0.077 3.943 4.120 -0.166 0.000 0.248 53 V C 2.588 178.675 176.094 -0.012 0.000 1.055 53 V CA 2.378 64.728 62.300 0.083 0.000 1.049 53 V CB -0.445 31.318 31.823 -0.099 0.000 0.662 53 V HN 0.532 nan 8.190 nan 0.000 0.455 54 L N -0.916 120.295 121.223 -0.020 0.000 2.667 54 L HA 0.293 4.533 4.340 -0.166 0.000 0.232 54 L C 1.107 177.970 176.870 -0.011 0.000 1.138 54 L CA 0.016 54.840 54.840 -0.028 0.000 0.921 54 L CB -0.076 42.001 42.059 0.030 0.000 1.180 54 L HN 0.255 nan 8.230 nan 0.000 0.487 55 R N -0.412 120.110 120.500 0.036 0.000 3.875 55 R HA -0.181 4.060 4.340 -0.166 0.000 0.321 55 R C 0.871 177.209 176.300 0.063 0.000 1.196 55 R CA 0.381 56.517 56.100 0.060 0.000 0.868 55 R CB -1.290 28.968 30.300 -0.070 0.000 1.333 55 R HN 0.246 nan 8.270 nan 0.000 0.522 56 K N 0.839 121.273 120.400 0.056 0.000 2.444 56 K HA 0.075 4.296 4.320 -0.166 0.000 0.193 56 K C 0.910 177.543 176.600 0.055 0.000 1.024 56 K CA 1.066 57.353 56.287 0.001 0.000 1.077 56 K CB 0.667 33.094 32.500 -0.122 0.000 0.833 56 K HN 0.538 nan 8.250 nan 0.000 0.517 57 G N 0.295 109.181 108.800 0.144 0.000 2.895 57 G HA2 0.008 3.868 3.960 -0.166 0.000 0.686 57 G HA3 0.008 3.868 3.960 -0.166 0.000 0.686 57 G C -0.258 174.783 174.900 0.235 0.000 1.108 57 G CA -0.311 44.895 45.100 0.176 0.000 0.761 57 G HN 0.332 nan 8.290 nan 0.000 0.611 58 A N 1.204 124.136 122.820 0.186 0.000 2.677 58 A HA 0.864 5.084 4.320 -0.166 0.000 0.197 58 A C 2.012 179.695 177.584 0.164 0.000 1.471 58 A CA 1.339 53.549 52.037 0.290 0.000 1.527 58 A CB -0.549 18.556 19.000 0.175 0.000 1.695 58 A HN 1.479 nan 8.150 nan 0.000 0.557 59 T N 1.152 115.645 114.554 -0.103 0.000 2.788 59 T HA 0.134 4.385 4.350 -0.166 0.000 0.268 59 T C 1.104 175.651 174.700 -0.255 0.000 1.044 59 T CA 1.301 63.193 62.100 -0.346 0.000 1.139 59 T CB -0.570 68.119 68.868 -0.299 0.000 0.867 59 T HN 0.808 nan 8.240 nan 0.000 0.454 60 G N 0.802 109.417 108.800 -0.308 0.000 2.504 60 G HA2 0.478 4.339 3.960 -0.166 0.000 0.288 60 G HA3 0.478 4.339 3.960 -0.166 0.000 0.288 60 G C -0.405 174.415 174.900 -0.134 0.000 1.182 60 G CA -0.688 44.139 45.100 -0.456 0.000 0.894 60 G HN 0.238 nan 8.290 nan 0.000 0.521 61 K N 0.680 121.111 120.400 0.052 0.000 2.180 61 K HA 0.183 4.404 4.320 -0.166 0.000 0.251 61 K C -2.259 174.478 176.600 0.229 0.000 1.014 61 K CA -1.017 55.361 56.287 0.152 0.000 0.913 61 K CB 0.627 33.223 32.500 0.159 0.000 1.008 61 K HN 0.195 nan 8.250 nan 0.000 0.490 62 P HA 0.018 nan 4.420 nan 0.000 0.267 62 P C -0.556 176.803 177.300 0.098 0.000 1.205 62 P CA 0.371 63.542 63.100 0.117 0.000 0.765 62 P CB 0.395 32.129 31.700 0.056 0.000 0.828 63 L N 2.444 123.714 121.223 0.079 0.000 3.094 63 L HA 0.193 4.434 4.340 -0.166 0.000 0.254 63 L C 0.304 177.141 176.870 -0.054 0.000 1.298 63 L CA -0.047 54.792 54.840 -0.001 0.000 1.050 63 L CB -0.097 41.936 42.059 -0.045 0.000 1.420 63 L HN 0.312 nan 8.230 nan 0.000 0.548 64 T N 0.431 114.962 114.554 -0.038 0.000 2.913 64 T HA 0.119 4.370 4.350 -0.166 0.000 0.297 64 T C -1.447 173.213 174.700 -0.065 0.000 1.029 64 T CA -1.038 61.029 62.100 -0.055 0.000 1.104 64 T CB 1.484 70.332 68.868 -0.032 0.000 0.964 64 T HN -0.031 nan 8.240 nan 0.000 0.532 65 P HA -0.224 nan 4.420 nan 0.000 0.218 65 P C 1.438 178.696 177.300 -0.069 0.000 1.152 65 P CA 1.228 64.279 63.100 -0.080 0.000 0.857 65 P CB 0.070 31.723 31.700 -0.078 0.000 0.787 66 D N -0.715 119.652 120.400 -0.055 0.000 2.123 66 D HA -0.174 4.367 4.640 -0.166 0.000 0.196 66 D C 1.814 178.080 176.300 -0.055 0.000 0.992 66 D CA 1.467 55.438 54.000 -0.049 0.000 0.833 66 D CB -1.178 39.601 40.800 -0.035 0.000 0.954 66 D HN 0.218 nan 8.370 nan 0.000 0.455 67 I N 0.841 121.378 120.570 -0.056 0.000 2.339 67 I HA -0.154 3.917 4.170 -0.166 0.000 0.245 67 I C 2.679 178.741 176.117 -0.092 0.000 1.096 67 I CA 1.531 62.790 61.300 -0.067 0.000 1.408 67 I CB -0.393 37.581 38.000 -0.045 0.000 1.092 67 I HN 0.153 nan 8.210 nan 0.000 0.423 68 T N -1.713 112.794 114.554 -0.078 0.000 2.821 68 T HA -0.201 4.049 4.350 -0.166 0.000 0.267 68 T C 1.800 176.454 174.700 -0.077 0.000 1.046 68 T CA 1.138 63.192 62.100 -0.076 0.000 1.139 68 T CB -0.446 68.384 68.868 -0.062 0.000 0.871 68 T HN 0.347 nan 8.240 nan 0.000 0.454 69 Q N 0.482 120.236 119.800 -0.077 0.000 2.230 69 Q HA -0.069 4.172 4.340 -0.166 0.000 0.202 69 Q C 2.525 178.483 176.000 -0.070 0.000 0.963 69 Q CA 1.136 56.897 55.803 -0.070 0.000 0.866 69 Q CB -0.169 28.524 28.738 -0.075 0.000 0.931 69 Q HN 0.715 nan 8.270 nan 0.000 0.452 70 Q N 0.355 120.104 119.800 -0.085 0.000 2.083 70 Q HA -0.146 4.095 4.340 -0.166 0.000 0.198 70 Q C 1.871 177.794 176.000 -0.129 0.000 0.969 70 Q CA 0.769 56.517 55.803 -0.093 0.000 0.838 70 Q CB 0.260 28.941 28.738 -0.096 0.000 0.900 70 Q HN 0.147 nan 8.270 nan 0.000 0.436 71 R N 0.034 120.417 120.500 -0.195 0.000 2.096 71 R HA 0.043 4.284 4.340 -0.166 0.000 0.235 71 R C 0.918 177.160 176.300 -0.096 0.000 1.127 71 R CA 1.102 57.006 56.100 -0.326 0.000 0.968 71 R CB -0.983 29.020 30.300 -0.495 0.000 0.861 71 R HN 0.426 nan 8.270 nan 0.000 0.440 72 G N 0.248 109.026 108.800 -0.037 0.000 2.690 72 G HA2 -0.254 3.606 3.960 -0.166 0.000 0.686 72 G HA3 -0.254 3.606 3.960 -0.166 0.000 0.686 72 G C 0.289 175.228 174.900 0.065 0.000 1.277 72 G CA 0.110 45.222 45.100 0.020 0.000 0.799 72 G HN 0.196 nan 8.290 nan 0.000 0.613 73 Q N -0.095 119.736 119.800 0.052 0.000 2.077 73 Q HA -0.173 4.068 4.340 -0.166 0.000 0.206 73 Q C 2.622 178.673 176.000 0.085 0.000 0.989 73 Q CA 3.086 58.925 55.803 0.060 0.000 0.853 73 Q CB -0.153 28.611 28.738 0.043 0.000 0.907 73 Q HN 0.638 nan 8.270 nan 0.000 0.418 74 Q N -1.209 118.646 119.800 0.092 0.000 2.119 74 Q HA -0.148 4.093 4.340 -0.166 0.000 0.201 74 Q C 1.912 177.990 176.000 0.130 0.000 0.972 74 Q CA 1.443 57.303 55.803 0.096 0.000 0.847 74 Q CB -0.611 28.174 28.738 0.079 0.000 0.903 74 Q HN 0.561 nan 8.270 nan 0.000 0.433 75 Y N 1.444 121.767 120.300 0.038 0.000 2.114 75 Y HA -0.196 4.254 4.550 -0.166 0.000 0.284 75 Y C 2.088 178.019 175.900 0.051 0.000 1.143 75 Y CA 1.338 59.466 58.100 0.046 0.000 1.135 75 Y CB -0.458 38.022 38.460 0.035 0.000 0.980 75 Y HN -0.001 nan 8.280 nan 0.000 0.499 76 L N 0.016 121.448 121.223 0.348 0.000 2.042 76 L HA -0.250 3.991 4.340 -0.166 0.000 0.210 76 L C 2.440 179.382 176.870 0.121 0.000 1.076 76 L CA 1.939 56.919 54.840 0.234 0.000 0.749 76 L CB -0.653 41.494 42.059 0.147 0.000 0.893 76 L HN 0.277 nan 8.230 nan 0.000 0.432 77 E N 0.024 120.275 120.200 0.085 0.000 2.110 77 E HA -0.215 4.035 4.350 -0.166 0.000 0.193 77 E C 2.301 178.905 176.600 0.007 0.000 0.988 77 E CA 1.147 57.569 56.400 0.038 0.000 0.804 77 E CB -0.133 29.588 29.700 0.034 0.000 0.745 77 E HN 0.523 nan 8.360 nan 0.000 0.458 78 A N 1.132 123.969 122.820 0.029 0.000 1.898 78 A HA -0.120 4.101 4.320 -0.166 0.000 0.216 78 A C 2.148 179.766 177.584 0.056 0.000 1.181 78 A CA 0.798 52.873 52.037 0.063 0.000 0.620 78 A CB -0.500 18.542 19.000 0.069 0.000 0.819 78 A HN 0.207 nan 8.150 nan 0.000 0.442 79 L N -0.482 120.742 121.223 0.001 0.000 2.109 79 L HA -0.057 4.183 4.340 -0.166 0.000 0.207 79 L C 2.258 179.178 176.870 0.082 0.000 1.086 79 L CA 1.123 55.984 54.840 0.035 0.000 0.760 79 L CB -0.184 41.907 42.059 0.053 0.000 0.910 79 L HN 0.409 nan 8.230 nan 0.000 0.437 80 I N -1.132 119.490 120.570 0.087 0.000 2.394 80 I HA -0.249 3.821 4.170 -0.166 0.000 0.251 80 I C 2.219 178.397 176.117 0.102 0.000 1.136 80 I CA 1.248 62.642 61.300 0.156 0.000 1.425 80 I CB -0.486 37.575 38.000 0.102 0.000 1.079 80 I HN 0.245 nan 8.210 nan 0.000 0.425 81 T N -0.019 114.475 114.554 -0.099 0.000 2.668 81 T HA -0.154 4.096 4.350 -0.166 0.000 0.262 81 T C 1.581 176.019 174.700 -0.436 0.000 1.045 81 T CA 1.653 63.542 62.100 -0.352 0.000 1.152 81 T CB -0.337 68.111 68.868 -0.699 0.000 0.864 81 T HN 0.253 nan 8.240 nan 0.000 0.419 82 Y N 1.096 121.398 120.300 0.003 0.000 2.503 82 Y HA 0.404 4.854 4.550 -0.166 0.000 0.278 82 Y C 1.851 177.724 175.900 -0.046 0.000 1.111 82 Y CA -0.131 57.952 58.100 -0.029 0.000 1.270 82 Y CB -0.632 37.805 38.460 -0.039 0.000 1.063 82 Y HN 0.447 nan 8.280 nan 0.000 0.548 83 G N 0.614 109.458 108.800 0.074 0.000 2.598 83 G HA2 -0.089 3.772 3.960 -0.166 0.000 0.244 83 G HA3 -0.089 3.772 3.960 -0.166 0.000 0.244 83 G C -0.133 174.795 174.900 0.048 0.000 1.302 83 G CA -0.081 45.039 45.100 0.032 0.000 0.903 83 G HN 0.648 nan 8.290 nan 0.000 0.575 84 T N -3.041 111.524 114.554 0.018 0.000 2.816 84 T HA 0.783 5.033 4.350 -0.166 0.000 0.299 84 T C -1.917 172.777 174.700 -0.009 0.000 1.230 84 T CA -0.077 62.032 62.100 0.015 0.000 1.007 84 T CB 2.545 71.432 68.868 0.032 0.000 1.289 84 T HN 0.738 nan 8.240 nan 0.000 0.508 85 P HA 0.261 nan 4.420 nan 0.000 0.245 85 P C 0.634 177.918 177.300 -0.027 0.000 1.206 85 P CA 0.137 63.223 63.100 -0.023 0.000 0.781 85 P CB 0.074 31.763 31.700 -0.019 0.000 0.994 86 L N -0.314 120.897 121.223 -0.020 0.000 2.928 86 L HA 0.404 4.644 4.340 -0.166 0.000 0.236 86 L C 1.269 178.113 176.870 -0.043 0.000 1.290 86 L CA 0.304 55.128 54.840 -0.027 0.000 1.099 86 L CB -0.765 41.286 42.059 -0.013 0.000 1.437 86 L HN 0.083 nan 8.230 nan 0.000 0.493 87 G N 0.196 108.963 108.800 -0.054 0.000 2.179 87 G HA2 -0.294 3.566 3.960 -0.166 0.000 0.220 87 G HA3 -0.294 3.566 3.960 -0.166 0.000 0.220 87 G C -0.011 174.853 174.900 -0.060 0.000 0.990 87 G CA -0.117 44.939 45.100 -0.073 0.000 0.646 87 G HN 0.278 nan 8.290 nan 0.000 0.517 88 M N 3.218 122.799 119.600 -0.031 0.000 2.063 88 M HA 0.559 4.940 4.480 -0.166 0.000 0.348 88 M C -2.108 174.137 176.300 -0.092 0.000 1.180 88 M CA -3.245 52.058 55.300 0.004 0.000 1.059 88 M CB 0.916 33.564 32.600 0.081 0.000 1.544 88 M HN 0.028 nan 8.290 nan 0.000 0.447 89 P HA 0.125 nan 4.420 nan 0.000 0.269 89 P C -1.337 175.609 177.300 -0.590 0.000 1.215 89 P CA -0.051 62.744 63.100 -0.509 0.000 0.780 89 P CB -0.061 31.116 31.700 -0.871 0.000 0.898 90 N N 0.774 119.196 118.700 -0.464 0.000 2.663 90 N HA 0.106 4.746 4.740 -0.166 0.000 0.250 90 N C 0.231 175.551 175.510 -0.317 0.000 1.129 90 N CA -0.712 52.165 53.050 -0.288 0.000 0.995 90 N CB -0.253 38.151 38.487 -0.139 0.000 1.324 90 N HN 0.409 nan 8.380 nan 0.000 0.512 91 W N 1.580 122.842 121.300 -0.064 0.000 2.392 91 W HA 0.087 4.647 4.660 -0.166 0.000 0.279 91 W C 2.025 178.489 176.519 -0.091 0.000 1.225 91 W CA 0.501 57.804 57.345 -0.070 0.000 1.233 91 W CB 0.106 29.526 29.460 -0.066 0.000 1.122 91 W HN 0.655 nan 8.180 nan 0.000 0.561 92 G N -1.391 107.427 108.800 0.029 0.000 2.559 92 G HA2 -0.094 3.766 3.960 -0.166 0.000 0.209 92 G HA3 -0.094 3.766 3.960 -0.166 0.000 0.209 92 G C 1.523 176.376 174.900 -0.078 0.000 1.151 92 G CA 0.645 45.710 45.100 -0.058 0.000 0.824 92 G HN 0.087 nan 8.290 nan 0.000 0.543 93 S N 1.413 117.052 115.700 -0.102 0.000 2.368 93 S HA -0.151 4.219 4.470 -0.166 0.000 0.225 93 S C 2.662 177.250 174.600 -0.021 0.000 1.030 93 S CA 1.783 59.966 58.200 -0.027 0.000 0.999 93 S CB -0.261 62.959 63.200 0.035 0.000 0.844 93 S HN 0.580 nan 8.310 nan 0.000 0.459 94 S N 0.538 116.212 115.700 -0.044 0.000 2.522 94 S HA 0.239 4.609 4.470 -0.166 0.000 0.227 94 S C 1.515 176.108 174.600 -0.012 0.000 0.986 94 S CA 0.750 58.924 58.200 -0.043 0.000 0.929 94 S CB -0.442 62.704 63.200 -0.090 0.000 0.769 94 S HN 0.815 nan 8.310 nan 0.000 0.529 95 G N 0.965 109.766 108.800 0.002 0.000 2.176 95 G HA2 -0.319 3.541 3.960 -0.166 0.000 0.252 95 G HA3 -0.319 3.541 3.960 -0.166 0.000 0.252 95 G C 0.419 175.344 174.900 0.043 0.000 1.024 95 G CA 0.579 45.690 45.100 0.017 0.000 0.755 95 G HN 0.551 nan 8.290 nan 0.000 0.507 96 E N -0.732 119.516 120.200 0.081 0.000 2.112 96 E HA 0.256 4.506 4.350 -0.166 0.000 0.190 96 E C 1.301 177.987 176.600 0.143 0.000 0.979 96 E CA 0.801 57.287 56.400 0.143 0.000 0.814 96 E CB 0.020 29.871 29.700 0.253 0.000 0.762 96 E HN 0.622 nan 8.360 nan 0.000 0.460 97 L N 0.518 121.827 121.223 0.144 0.000 2.362 97 L HA 0.375 4.616 4.340 -0.166 0.000 0.271 97 L C -0.064 176.824 176.870 0.030 0.000 1.002 97 L CA -1.032 53.846 54.840 0.065 0.000 0.818 97 L CB 1.916 43.998 42.059 0.038 0.000 1.298 97 L HN 0.005 nan 8.230 nan 0.000 0.420 98 S N 1.040 116.741 115.700 0.003 0.000 2.603 98 S HA 0.205 4.575 4.470 -0.166 0.000 0.268 98 S C 0.754 175.347 174.600 -0.012 0.000 1.317 98 S CA -0.577 57.620 58.200 -0.004 0.000 1.012 98 S CB 1.162 64.358 63.200 -0.008 0.000 0.926 98 S HN 0.645 nan 8.310 nan 0.000 0.539 99 K N 0.654 121.046 120.400 -0.013 0.000 2.209 99 K HA -0.116 4.104 4.320 -0.166 0.000 0.204 99 K C 1.649 178.241 176.600 -0.013 0.000 1.048 99 K CA 1.635 57.912 56.287 -0.017 0.000 0.940 99 K CB -0.173 32.320 32.500 -0.012 0.000 0.729 99 K HN 0.646 nan 8.250 nan 0.000 0.451 100 E N 0.646 120.839 120.200 -0.012 0.000 2.158 100 E HA -0.098 4.153 4.350 -0.166 0.000 0.191 100 E C 1.832 178.420 176.600 -0.020 0.000 0.982 100 E CA 0.847 57.241 56.400 -0.010 0.000 0.823 100 E CB 0.092 29.788 29.700 -0.008 0.000 0.766 100 E HN 0.262 nan 8.360 nan 0.000 0.468 101 Q N -0.016 119.765 119.800 -0.032 0.000 2.123 101 Q HA 0.008 4.249 4.340 -0.166 0.000 0.199 101 Q C 2.131 178.093 176.000 -0.064 0.000 0.966 101 Q CA 0.807 56.576 55.803 -0.056 0.000 0.845 101 Q CB 0.008 28.705 28.738 -0.068 0.000 0.907 101 Q HN 0.316 nan 8.270 nan 0.000 0.439 102 I N 0.305 120.847 120.570 -0.047 0.000 2.361 102 I HA -0.250 3.820 4.170 -0.166 0.000 0.251 102 I C 2.014 178.120 176.117 -0.019 0.000 1.133 102 I CA 1.040 62.316 61.300 -0.040 0.000 1.413 102 I CB -0.188 37.796 38.000 -0.026 0.000 1.073 102 I HN 0.201 nan 8.210 nan 0.000 0.424 103 T N 1.095 115.644 114.554 -0.009 0.000 2.812 103 T HA -0.062 4.188 4.350 -0.166 0.000 0.264 103 T C 1.953 176.665 174.700 0.019 0.000 1.042 103 T CA 1.054 63.160 62.100 0.010 0.000 1.140 103 T CB -0.186 68.689 68.868 0.013 0.000 0.870 103 T HN 0.237 nan 8.240 nan 0.000 0.445 104 L N 0.323 121.547 121.223 0.002 0.000 2.083 104 L HA -0.076 4.165 4.340 -0.166 0.000 0.209 104 L C 2.659 179.538 176.870 0.014 0.000 1.083 104 L CA 0.825 55.667 54.840 0.004 0.000 0.752 104 L CB -0.464 41.573 42.059 -0.038 0.000 0.899 104 L HN 0.256 nan 8.230 nan 0.000 0.433 105 M N -0.581 119.007 119.600 -0.020 0.000 2.175 105 M HA -0.118 4.263 4.480 -0.166 0.000 0.264 105 M C 2.545 178.886 176.300 0.068 0.000 1.063 105 M CA 1.813 57.113 55.300 -0.001 0.000 1.119 105 M CB -1.340 31.213 32.600 -0.077 0.000 1.377 105 M HN 0.258 nan 8.290 nan 0.000 0.415 106 A N 0.097 122.945 122.820 0.047 0.000 1.930 106 A HA -0.156 4.064 4.320 -0.166 0.000 0.217 106 A C 2.280 179.905 177.584 0.069 0.000 1.175 106 A CA 1.483 53.553 52.037 0.055 0.000 0.627 106 A CB -0.438 18.593 19.000 0.051 0.000 0.815 106 A HN 0.486 nan 8.150 nan 0.000 0.443 107 K N -1.952 118.506 120.400 0.095 0.000 2.167 107 K HA -0.064 4.156 4.320 -0.166 0.000 0.203 107 K C 1.933 178.670 176.600 0.229 0.000 1.052 107 K CA 1.285 57.654 56.287 0.136 0.000 0.956 107 K CB -0.284 32.305 32.500 0.149 0.000 0.735 107 K HN 0.591 nan 8.250 nan 0.000 0.451 108 Y N 2.534 122.862 120.300 0.045 0.000 2.133 108 Y HA -0.160 4.291 4.550 -0.166 0.000 0.287 108 Y C 1.852 177.742 175.900 -0.016 0.000 1.134 108 Y CA 1.439 59.520 58.100 -0.032 0.000 1.133 108 Y CB -0.238 38.082 38.460 -0.233 0.000 0.987 108 Y HN 0.010 nan 8.280 nan 0.000 0.502 109 I N -1.048 119.461 120.570 -0.103 0.000 3.241 109 I HA -0.171 3.899 4.170 -0.166 0.000 0.280 109 I C 1.362 177.385 176.117 -0.156 0.000 1.320 109 I CA 1.265 62.438 61.300 -0.211 0.000 1.413 109 I CB -0.546 37.402 38.000 -0.086 0.000 1.060 109 I HN 0.353 nan 8.210 nan 0.000 0.500 110 Q N -0.154 119.592 119.800 -0.090 0.000 2.392 110 Q HA 0.141 4.381 4.340 -0.166 0.000 0.203 110 Q C -0.068 175.825 176.000 -0.178 0.000 0.917 110 Q CA 0.128 55.864 55.803 -0.111 0.000 0.939 110 Q CB 0.225 28.908 28.738 -0.092 0.000 1.063 110 Q HN 0.644 nan 8.270 nan 0.000 0.516 111 H N -0.568 118.415 119.070 -0.145 0.000 2.517 111 H HA 0.200 4.656 4.556 -0.166 0.000 0.346 111 H C -0.191 175.046 175.328 -0.151 0.000 1.222 111 H CA -0.181 55.808 56.048 -0.099 0.000 1.314 111 H CB 1.103 30.869 29.762 0.007 0.000 1.609 111 H HN -0.154 nan 8.280 nan 0.000 0.571 112 T N 3.731 118.321 114.554 0.060 0.000 2.916 112 T HA 0.093 4.344 4.350 -0.166 0.000 0.303 112 T C -2.211 172.466 174.700 -0.039 0.000 1.025 112 T CA -0.928 61.168 62.100 -0.007 0.000 1.142 112 T CB 0.264 69.142 68.868 0.017 0.000 0.947 112 T HN 0.364 nan 8.240 nan 0.000 0.544 113 P HA 0.211 nan 4.420 nan 0.000 0.267 113 P C -2.291 175.007 177.300 -0.003 0.000 1.205 113 P CA -1.013 62.009 63.100 -0.129 0.000 0.765 113 P CB -0.229 31.396 31.700 -0.125 0.000 0.828 114 P HA 0.100 nan 4.420 nan 0.000 0.272 114 P C -0.532 176.820 177.300 0.087 0.000 1.223 114 P CA 0.012 63.205 63.100 0.156 0.000 0.784 114 P CB 0.521 32.403 31.700 0.303 0.000 0.923 115 Q N 2.538 122.378 119.800 0.067 0.000 2.278 115 Q HA 0.362 4.602 4.340 -0.166 0.000 0.257 115 Q C -2.016 174.005 176.000 0.035 0.000 0.928 115 Q CA -1.520 54.312 55.803 0.048 0.000 0.932 115 Q CB 0.664 29.450 28.738 0.081 0.000 1.221 115 Q HN 0.388 nan 8.270 nan 0.000 0.434 116 P HA 0.311 nan 4.420 nan 0.000 0.278 116 P C -2.380 175.062 177.300 0.237 0.000 1.258 116 P CA -1.138 61.959 63.100 -0.005 0.000 0.811 116 P CB 0.008 31.511 31.700 -0.328 0.000 1.063 117 P HA 0.213 nan 4.420 nan 0.000 0.276 117 P C -0.419 177.143 177.300 0.438 0.000 1.261 117 P CA -0.235 63.049 63.100 0.307 0.000 0.800 117 P CB 1.013 32.869 31.700 0.259 0.000 1.066 118 E N -0.199 120.183 120.200 0.303 0.000 2.359 118 E HA 0.257 4.507 4.350 -0.166 0.000 0.255 118 E C -0.803 175.977 176.600 0.300 0.000 1.191 118 E CA -0.062 56.478 56.400 0.233 0.000 0.952 118 E CB 0.840 30.612 29.700 0.121 0.000 1.152 118 E HN 0.563 nan 8.360 nan 0.000 0.496 119 W N 0.667 121.956 121.300 -0.019 0.000 2.527 119 W HA 0.378 4.938 4.660 -0.166 0.000 0.293 119 W C -0.796 175.696 176.519 -0.045 0.000 1.036 119 W CA -0.307 57.029 57.345 -0.015 0.000 1.233 119 W CB 0.890 30.345 29.460 -0.009 0.000 1.116 119 W HN 0.565 nan 8.180 nan 0.000 0.335 120 G N 2.048 110.732 108.800 -0.192 0.000 2.857 120 G HA2 0.308 4.168 3.960 -0.166 0.000 0.217 120 G HA3 0.308 4.168 3.960 -0.166 0.000 0.217 120 G C 0.344 175.110 174.900 -0.223 0.000 1.357 120 G CA -0.386 44.622 45.100 -0.153 0.000 1.033 120 G HN 0.325 nan 8.290 nan 0.000 0.571 121 M N 0.374 119.883 119.600 -0.152 0.000 2.117 121 M HA 0.059 4.440 4.480 -0.166 0.000 0.262 121 M C -0.409 175.799 176.300 -0.154 0.000 1.065 121 M CA 1.607 56.827 55.300 -0.133 0.000 1.114 121 M CB -1.014 31.527 32.600 -0.099 0.000 1.361 121 M HN 0.252 nan 8.290 nan 0.000 0.408 122 P HA -0.126 nan 4.420 nan 0.000 0.215 122 P C 0.915 178.070 177.300 -0.242 0.000 1.153 122 P CA 1.403 64.406 63.100 -0.162 0.000 0.853 122 P CB -0.009 31.601 31.700 -0.150 0.000 0.788 123 E N -1.443 118.482 120.200 -0.459 0.000 2.106 123 E HA -0.086 4.165 4.350 -0.166 0.000 0.192 123 E C 2.045 178.303 176.600 -0.571 0.000 0.984 123 E CA 1.127 57.044 56.400 -0.806 0.000 0.806 123 E CB -0.642 28.024 29.700 -1.724 0.000 0.750 123 E HN 0.213 nan 8.360 nan 0.000 0.458 124 M N -0.147 119.237 119.600 -0.359 0.000 2.132 124 M HA -0.101 4.280 4.480 -0.166 0.000 0.263 124 M C 2.096 178.463 176.300 0.112 0.000 1.065 124 M CA 1.370 56.690 55.300 0.034 0.000 1.122 124 M CB -0.048 32.578 32.600 0.043 0.000 1.365 124 M HN 0.000 nan 8.290 nan 0.000 0.411 125 R N -0.323 120.210 120.500 0.054 0.000 2.115 125 R HA -0.157 4.084 4.340 -0.166 0.000 0.230 125 R C 2.023 178.447 176.300 0.207 0.000 1.111 125 R CA 1.245 57.458 56.100 0.189 0.000 0.976 125 R CB -0.303 30.069 30.300 0.121 0.000 0.870 125 R HN 0.262 nan 8.270 nan 0.000 0.445 126 E N 0.986 121.232 120.200 0.077 0.000 2.150 126 E HA -0.127 4.123 4.350 -0.166 0.000 0.193 126 E C 1.652 178.316 176.600 0.107 0.000 0.985 126 E CA 1.810 58.242 56.400 0.054 0.000 0.814 126 E CB 0.025 29.709 29.700 -0.025 0.000 0.752 126 E HN 0.266 nan 8.360 nan 0.000 0.466 127 S N -1.181 114.625 115.700 0.177 0.000 2.528 127 S HA -0.007 4.363 4.470 -0.166 0.000 0.219 127 S C 0.444 175.189 174.600 0.242 0.000 0.985 127 S CA -0.282 58.057 58.200 0.232 0.000 0.914 127 S CB -0.509 62.911 63.200 0.367 0.000 0.776 127 S HN 0.388 nan 8.310 nan 0.000 0.526 128 W N 3.659 124.996 121.300 0.061 0.000 2.356 128 W HA 0.505 5.066 4.660 -0.165 0.000 0.311 128 W C -0.553 175.983 176.519 0.027 0.000 1.328 128 W CA -0.985 56.384 57.345 0.041 0.000 1.251 128 W CB 0.203 29.679 29.460 0.027 0.000 1.280 128 W HN -0.009 nan 8.180 nan 0.000 0.524 129 K N 4.913 125.105 120.400 -0.346 0.000 2.427 129 K HA 0.512 4.733 4.320 -0.166 0.000 0.252 129 K C -1.535 174.799 176.600 -0.443 0.000 0.931 129 K CA -1.138 54.885 56.287 -0.439 0.000 0.793 129 K CB 2.433 34.835 32.500 -0.162 0.000 1.211 129 K HN 0.109 nan 8.250 nan 0.000 0.426 130 V N 5.045 124.679 119.914 -0.467 0.000 2.313 130 V HA 0.164 4.184 4.120 -0.166 0.000 0.278 130 V C 0.999 177.006 176.094 -0.146 0.000 1.017 130 V CA -0.430 61.725 62.300 -0.243 0.000 0.823 130 V CB 0.809 32.489 31.823 -0.239 0.000 1.010 130 V HN 0.763 nan 8.190 nan 0.000 0.443 131 L N 4.301 125.480 121.223 -0.073 0.000 2.131 131 L HA 0.155 4.396 4.340 -0.166 0.000 0.206 131 L C 0.282 177.141 176.870 -0.019 0.000 1.087 131 L CA 1.044 55.859 54.840 -0.041 0.000 0.767 131 L CB 0.149 42.200 42.059 -0.013 0.000 0.917 131 L HN 0.434 nan 8.230 nan 0.000 0.441 132 V N 0.287 120.201 119.914 -0.001 0.000 2.524 132 V HA 0.222 4.243 4.120 -0.166 0.000 0.297 132 V C -0.281 175.826 176.094 0.022 0.000 1.035 132 V CA -1.133 61.179 62.300 0.019 0.000 0.867 132 V CB 1.647 33.499 31.823 0.049 0.000 1.004 132 V HN 0.093 nan 8.190 nan 0.000 0.426 133 K N 4.917 125.326 120.400 0.015 0.000 2.436 133 K HA 0.169 4.390 4.320 -0.166 0.000 0.275 133 K C -1.633 174.993 176.600 0.043 0.000 0.999 133 K CA -1.154 55.146 56.287 0.022 0.000 0.980 133 K CB 0.872 33.380 32.500 0.014 0.000 0.919 133 K HN 0.322 nan 8.250 nan 0.000 0.484 134 P HA -0.277 nan 4.420 nan 0.000 0.217 134 P C 0.861 178.200 177.300 0.065 0.000 1.151 134 P CA 1.365 64.500 63.100 0.059 0.000 0.849 134 P CB 0.152 31.878 31.700 0.042 0.000 0.787 135 E N -0.733 119.497 120.200 0.051 0.000 2.208 135 E HA -0.161 4.089 4.350 -0.166 0.000 0.193 135 E C 0.687 177.318 176.600 0.051 0.000 0.988 135 E CA 1.238 57.666 56.400 0.048 0.000 0.828 135 E CB -0.900 28.822 29.700 0.036 0.000 0.763 135 E HN 0.266 nan 8.360 nan 0.000 0.478 136 D N 0.755 121.185 120.400 0.050 0.000 2.339 136 D HA 0.092 4.632 4.640 -0.166 0.000 0.217 136 D C 0.319 176.659 176.300 0.066 0.000 1.050 136 D CA 0.121 54.150 54.000 0.049 0.000 0.856 136 D CB 0.121 40.943 40.800 0.037 0.000 0.922 136 D HN 0.083 nan 8.370 nan 0.000 0.518 137 R N 0.987 121.538 120.500 0.086 0.000 2.531 137 R HA 0.352 4.593 4.340 -0.166 0.000 0.273 137 R C -2.167 174.210 176.300 0.130 0.000 1.070 137 R CA -1.439 54.730 56.100 0.116 0.000 1.112 137 R CB 0.223 30.611 30.300 0.148 0.000 1.049 137 R HN -0.097 nan 8.270 nan 0.000 0.508 138 P HA -0.024 nan 4.420 nan 0.000 0.269 138 P C -0.256 177.185 177.300 0.235 0.000 1.217 138 P CA 0.210 63.413 63.100 0.172 0.000 0.783 138 P CB 0.588 32.408 31.700 0.201 0.000 0.898 139 K N 0.523 121.021 120.400 0.164 0.000 2.354 139 K HA 0.090 4.311 4.320 -0.166 0.000 0.194 139 K C 0.638 177.295 176.600 0.096 0.000 1.038 139 K CA 0.413 56.803 56.287 0.173 0.000 1.052 139 K CB 0.259 32.812 32.500 0.089 0.000 0.861 139 K HN 0.477 nan 8.250 nan 0.000 0.535 140 K N -0.239 120.099 120.400 -0.103 0.000 2.430 140 K HA 0.219 4.440 4.320 -0.166 0.000 0.268 140 K C -1.139 175.025 176.600 -0.726 0.000 1.043 140 K CA -0.989 54.966 56.287 -0.553 0.000 0.899 140 K CB 1.029 33.330 32.500 -0.332 0.000 1.472 140 K HN -0.262 nan 8.250 nan 0.000 0.451 141 Q N 1.599 120.773 119.800 -1.044 0.000 2.307 141 Q HA 0.134 4.375 4.340 -0.166 0.000 0.261 141 Q C -0.311 175.506 176.000 -0.305 0.000 1.051 141 Q CA -0.199 55.143 55.803 -0.769 0.000 0.911 141 Q CB 0.360 28.649 28.738 -0.749 0.000 1.227 141 Q HN 0.591 nan 8.270 nan 0.000 0.418 142 L N 4.382 125.523 121.223 -0.137 0.000 2.805 142 L HA 0.168 4.408 4.340 -0.166 0.000 0.237 142 L C -0.471 176.378 176.870 -0.035 0.000 1.252 142 L CA -0.208 54.594 54.840 -0.064 0.000 1.064 142 L CB -1.017 41.035 42.059 -0.012 0.000 1.361 142 L HN 0.605 nan 8.230 nan 0.000 0.474 143 N N -3.635 115.035 118.700 -0.049 0.000 2.825 143 N HA 0.219 4.860 4.740 -0.166 0.000 0.253 143 N C -0.695 174.797 175.510 -0.030 0.000 1.426 143 N CA -0.818 52.221 53.050 -0.019 0.000 0.851 143 N CB 0.811 39.307 38.487 0.014 0.000 1.470 143 N HN -0.214 nan 8.380 nan 0.000 0.517 144 D N 0.024 120.417 120.400 -0.011 0.000 2.388 144 D HA 0.214 4.755 4.640 -0.166 0.000 0.221 144 D C -0.159 176.145 176.300 0.008 0.000 1.133 144 D CA -0.017 53.977 54.000 -0.010 0.000 0.831 144 D CB 0.008 40.804 40.800 -0.006 0.000 0.962 144 D HN 0.390 nan 8.370 nan 0.000 0.502 145 L N 0.820 122.055 121.223 0.019 0.000 2.426 145 L HA 0.095 4.335 4.340 -0.166 0.000 0.271 145 L C 0.814 177.708 176.870 0.040 0.000 1.169 145 L CA -0.232 54.631 54.840 0.039 0.000 0.836 145 L CB 0.656 42.747 42.059 0.054 0.000 1.112 145 L HN -0.217 nan 8.230 nan 0.000 0.465 146 D N 2.795 123.224 120.400 0.048 0.000 2.558 146 D HA 0.136 4.677 4.640 -0.166 0.000 0.221 146 D C 1.193 177.530 176.300 0.062 0.000 1.143 146 D CA -0.005 54.023 54.000 0.048 0.000 1.010 146 D CB 0.341 41.169 40.800 0.047 0.000 1.068 146 D HN 0.381 nan 8.370 nan 0.000 0.511 147 L N 2.706 123.974 121.223 0.075 0.000 2.051 147 L HA -0.147 4.093 4.340 -0.166 0.000 0.214 147 L C -0.473 176.450 176.870 0.088 0.000 1.076 147 L CA 1.260 56.156 54.840 0.093 0.000 0.758 147 L CB -1.495 40.646 42.059 0.135 0.000 0.890 147 L HN 0.323 nan 8.230 nan 0.000 0.433 148 P HA -0.137 nan 4.420 nan 0.000 0.220 148 P C 0.873 178.210 177.300 0.062 0.000 1.148 148 P CA 1.281 64.462 63.100 0.136 0.000 0.803 148 P CB -0.013 31.766 31.700 0.133 0.000 0.782 149 N N -1.360 117.353 118.700 0.023 0.000 2.276 149 N HA 0.073 4.714 4.740 -0.166 0.000 0.212 149 N C -0.254 175.249 175.510 -0.013 0.000 1.127 149 N CA -0.155 52.886 53.050 -0.014 0.000 0.834 149 N CB -0.455 38.060 38.487 0.047 0.000 1.014 149 N HN -0.070 nan 8.380 nan 0.000 0.491 150 L N 0.572 121.779 121.223 -0.026 0.000 2.395 150 L HA 0.431 4.671 4.340 -0.166 0.000 0.269 150 L C -0.778 176.027 176.870 -0.108 0.000 1.133 150 L CA -0.011 54.848 54.840 0.032 0.000 0.812 150 L CB 0.303 42.393 42.059 0.051 0.000 1.125 150 L HN -0.038 nan 8.230 nan 0.000 0.452 151 F N 1.635 121.502 119.950 -0.138 0.000 2.469 151 F HA 0.396 4.824 4.527 -0.166 0.000 0.332 151 F C 0.413 176.187 175.800 -0.044 0.000 1.103 151 F CA -0.408 57.487 58.000 -0.174 0.000 0.979 151 F CB 1.930 40.688 39.000 -0.403 0.000 1.137 151 F HN 0.341 nan 8.300 nan 0.000 0.463 152 S N 3.296 119.097 115.700 0.169 0.000 2.488 152 S HA 0.568 4.938 4.470 -0.166 0.000 0.310 152 S C -0.990 173.734 174.600 0.207 0.000 1.093 152 S CA -0.520 57.779 58.200 0.165 0.000 1.129 152 S CB -0.141 63.138 63.200 0.131 0.000 0.989 152 S HN 0.350 nan 8.310 nan 0.000 0.479 153 V N 5.275 125.282 119.914 0.154 0.000 2.407 153 V HA 0.356 4.376 4.120 -0.166 0.000 0.278 153 V C 0.688 176.825 176.094 0.072 0.000 1.037 153 V CA -0.636 61.731 62.300 0.111 0.000 0.900 153 V CB 1.444 33.328 31.823 0.102 0.000 0.983 153 V HN 0.764 nan 8.190 nan 0.000 0.459 154 T N 6.809 121.386 114.554 0.038 0.000 2.832 154 T HA 0.430 4.680 4.350 -0.166 0.000 0.296 154 T C 0.200 174.875 174.700 -0.040 0.000 0.968 154 T CA -0.062 62.031 62.100 -0.012 0.000 1.107 154 T CB 0.278 69.110 68.868 -0.059 0.000 0.916 154 T HN 0.436 nan 8.240 nan 0.000 0.517 155 L N 4.330 125.537 121.223 -0.026 0.000 2.589 155 L HA 0.383 4.624 4.340 -0.166 0.000 0.244 155 L C 1.876 178.722 176.870 -0.040 0.000 1.159 155 L CA -0.649 54.184 54.840 -0.011 0.000 1.074 155 L CB -0.042 42.031 42.059 0.023 0.000 1.391 155 L HN 0.672 nan 8.230 nan 0.000 0.423 156 R N 1.121 121.563 120.500 -0.097 0.000 2.317 156 R HA -0.281 3.959 4.340 -0.166 0.000 0.222 156 R C 1.056 177.242 176.300 -0.190 0.000 1.087 156 R CA 2.867 58.869 56.100 -0.163 0.000 0.840 156 R CB -0.007 30.190 30.300 -0.171 0.000 0.874 156 R HN 0.559 nan 8.270 nan 0.000 0.418 157 D N -0.701 119.681 120.400 -0.029 0.000 2.309 157 D HA -0.080 4.460 4.640 -0.166 0.000 0.212 157 D C 1.367 177.788 176.300 0.201 0.000 0.968 157 D CA 1.245 55.309 54.000 0.106 0.000 0.882 157 D CB -0.060 40.866 40.800 0.210 0.000 0.918 157 D HN 0.481 nan 8.370 nan 0.000 0.503 158 A N -0.093 122.791 122.820 0.107 0.000 2.123 158 A HA 0.386 4.607 4.320 -0.166 0.000 0.214 158 A C 1.836 179.496 177.584 0.127 0.000 1.152 158 A CA 0.874 52.982 52.037 0.119 0.000 0.728 158 A CB -0.391 18.657 19.000 0.080 0.000 0.814 158 A HN 0.236 nan 8.150 nan 0.000 0.464 159 G N -0.893 107.960 108.800 0.088 0.000 2.246 159 G HA2 -0.221 3.640 3.960 -0.166 0.000 0.273 159 G HA3 -0.221 3.640 3.960 -0.166 0.000 0.273 159 G C -0.143 174.792 174.900 0.058 0.000 1.055 159 G CA 0.593 45.751 45.100 0.096 0.000 0.851 159 G HN 0.689 nan 8.290 nan 0.000 0.500 160 Q N -1.461 118.357 119.800 0.030 0.000 2.605 160 Q HA 0.786 5.026 4.340 -0.166 0.000 0.296 160 Q C -0.008 176.004 176.000 0.020 0.000 1.056 160 Q CA -0.900 54.922 55.803 0.033 0.000 0.778 160 Q CB 2.195 30.959 28.738 0.044 0.000 1.497 160 Q HN 0.787 nan 8.270 nan 0.000 0.443 161 I N -2.541 118.047 120.570 0.031 0.000 3.042 161 I HA 0.973 5.044 4.170 -0.166 0.000 0.310 161 I C -1.407 174.740 176.117 0.051 0.000 1.117 161 I CA -0.952 60.370 61.300 0.037 0.000 1.003 161 I CB 2.358 40.381 38.000 0.038 0.000 1.228 161 I HN 0.557 nan 8.210 nan 0.000 0.443 162 A N 4.814 127.673 122.820 0.064 0.000 2.374 162 A HA 0.796 5.017 4.320 -0.166 0.000 0.305 162 A C -1.103 176.537 177.584 0.094 0.000 1.053 162 A CA -0.581 51.501 52.037 0.074 0.000 0.726 162 A CB 1.230 20.274 19.000 0.074 0.000 1.229 162 A HN 0.765 nan 8.150 nan 0.000 0.431 163 L N 3.030 124.308 121.223 0.092 0.000 2.255 163 L HA 0.439 4.679 4.340 -0.166 0.000 0.289 163 L C -0.747 176.195 176.870 0.121 0.000 1.046 163 L CA -0.656 54.247 54.840 0.106 0.000 0.816 163 L CB 1.271 43.383 42.059 0.088 0.000 1.197 163 L HN 0.448 nan 8.230 nan 0.000 0.427 164 V N 1.968 121.977 119.914 0.157 0.000 2.398 164 V HA 0.152 4.172 4.120 -0.166 0.000 0.286 164 V C -0.117 176.098 176.094 0.202 0.000 1.026 164 V CA -0.727 61.680 62.300 0.178 0.000 0.868 164 V CB 1.901 33.855 31.823 0.219 0.000 0.982 164 V HN 0.620 nan 8.190 nan 0.000 0.443 165 D N 3.823 124.334 120.400 0.185 0.000 2.371 165 D HA 0.274 4.815 4.640 -0.166 0.000 0.256 165 D C 1.378 177.831 176.300 0.256 0.000 1.193 165 D CA 0.833 54.944 54.000 0.184 0.000 0.881 165 D CB 1.650 42.531 40.800 0.135 0.000 1.143 165 D HN 0.601 nan 8.370 nan 0.000 0.473 166 G N 3.572 112.541 108.800 0.281 0.000 2.476 166 G HA2 -0.301 3.560 3.960 -0.166 0.000 0.218 166 G HA3 -0.301 3.560 3.960 -0.166 0.000 0.218 166 G C 1.190 176.307 174.900 0.362 0.000 1.164 166 G CA 0.611 45.929 45.100 0.363 0.000 0.768 166 G HN 0.553 nan 8.290 nan 0.000 0.560 167 D N 0.234 120.769 120.400 0.224 0.000 2.120 167 D HA -0.078 4.463 4.640 -0.166 0.000 0.202 167 D C 3.001 179.373 176.300 0.120 0.000 0.972 167 D CA 1.578 55.673 54.000 0.158 0.000 0.837 167 D CB -0.250 40.614 40.800 0.106 0.000 0.989 167 D HN 0.469 nan 8.370 nan 0.000 0.469 168 S N -0.050 115.717 115.700 0.111 0.000 2.461 168 S HA -0.055 4.315 4.470 -0.166 0.000 0.228 168 S C 0.935 175.570 174.600 0.060 0.000 1.005 168 S CA 0.549 58.792 58.200 0.072 0.000 0.942 168 S CB 0.251 63.488 63.200 0.063 0.000 0.776 168 S HN -0.018 nan 8.310 nan 0.000 0.514 169 K N 0.012 120.475 120.400 0.107 0.000 3.339 169 K HA -0.083 4.137 4.320 -0.166 0.000 0.299 169 K C -0.727 175.906 176.600 0.054 0.000 1.270 169 K CA 0.910 57.236 56.287 0.065 0.000 0.875 169 K CB -1.912 30.539 32.500 -0.083 0.000 1.298 169 K HN 0.600 nan 8.250 nan 0.000 0.485 170 K N 0.006 120.456 120.400 0.084 0.000 2.208 170 K HA 0.512 4.732 4.320 -0.166 0.000 0.247 170 K C 0.034 176.686 176.600 0.087 0.000 0.953 170 K CA -0.917 55.410 56.287 0.066 0.000 0.837 170 K CB 1.483 34.013 32.500 0.050 0.000 1.131 170 K HN -0.006 nan 8.250 nan 0.000 0.431 171 I N 2.988 123.601 120.570 0.071 0.000 2.436 171 I HA -0.055 4.015 4.170 -0.166 0.000 0.289 171 I C 1.124 177.281 176.117 0.068 0.000 1.083 171 I CA -0.113 61.233 61.300 0.076 0.000 1.372 171 I CB 0.975 39.013 38.000 0.064 0.000 1.408 171 I HN 0.477 nan 8.210 nan 0.000 0.516 172 V N 5.305 125.264 119.914 0.075 0.000 2.535 172 V HA 0.007 4.027 4.120 -0.166 0.000 0.246 172 V C 0.549 176.679 176.094 0.059 0.000 1.045 172 V CA 1.184 63.523 62.300 0.066 0.000 1.058 172 V CB -0.431 31.436 31.823 0.073 0.000 0.689 172 V HN 0.728 nan 8.190 nan 0.000 0.461 173 K N -0.740 119.697 120.400 0.063 0.000 2.569 173 K HA 0.526 4.747 4.320 -0.166 0.000 0.259 173 K C -1.807 174.828 176.600 0.057 0.000 0.932 173 K CA -0.279 56.042 56.287 0.056 0.000 0.833 173 K CB 2.268 34.802 32.500 0.056 0.000 1.340 173 K HN -0.150 nan 8.250 nan 0.000 0.429 174 V N 5.366 125.311 119.914 0.052 0.000 2.417 174 V HA 0.579 4.599 4.120 -0.166 0.000 0.291 174 V C -0.296 175.826 176.094 0.048 0.000 1.024 174 V CA -0.629 61.702 62.300 0.051 0.000 0.861 174 V CB 1.236 33.087 31.823 0.048 0.000 0.985 174 V HN 0.645 nan 8.190 nan 0.000 0.436 175 I N 3.281 123.880 120.570 0.048 0.000 2.509 175 I HA 0.407 4.478 4.170 -0.166 0.000 0.293 175 I C -0.549 175.594 176.117 0.044 0.000 1.020 175 I CA -0.735 60.592 61.300 0.045 0.000 1.088 175 I CB 2.096 40.124 38.000 0.046 0.000 1.267 175 I HN 0.474 nan 8.210 nan 0.000 0.430 176 D N 4.937 125.364 120.400 0.044 0.000 2.343 176 D HA 0.241 4.781 4.640 -0.166 0.000 0.255 176 D C 0.379 176.706 176.300 0.045 0.000 1.187 176 D CA 0.353 54.381 54.000 0.047 0.000 0.875 176 D CB 1.290 42.119 40.800 0.047 0.000 1.136 176 D HN 0.667 nan 8.370 nan 0.000 0.469 177 T N -1.081 113.501 114.554 0.047 0.000 2.572 177 T HA 0.664 4.915 4.350 -0.166 0.000 0.244 177 T C 0.669 175.401 174.700 0.054 0.000 0.860 177 T CA -0.912 61.213 62.100 0.041 0.000 1.125 177 T CB 0.655 69.538 68.868 0.026 0.000 1.491 177 T HN 0.196 nan 8.240 nan 0.000 0.532 178 G N -0.734 108.094 108.800 0.046 0.000 2.562 178 G HA2 0.443 4.304 3.960 -0.166 0.000 0.275 178 G HA3 0.443 4.304 3.960 -0.166 0.000 0.275 178 G C -1.228 173.729 174.900 0.095 0.000 1.196 178 G CA -0.649 44.492 45.100 0.069 0.000 0.908 178 G HN 0.665 nan 8.290 nan 0.000 0.524 179 Y N 1.073 121.383 120.300 0.017 0.000 2.442 179 Y HA 0.329 4.779 4.550 -0.166 0.000 0.330 179 Y C 0.810 176.731 175.900 0.035 0.000 1.129 179 Y CA 0.184 58.301 58.100 0.029 0.000 1.365 179 Y CB 0.343 38.822 38.460 0.031 0.000 1.233 179 Y HN 1.281 nan 8.280 nan 0.000 0.529 180 A N 4.195 126.616 122.820 -0.665 0.000 2.136 180 A HA -0.153 4.068 4.320 -0.166 0.000 0.274 180 A C -0.162 177.308 177.584 -0.189 0.000 1.388 180 A CA 0.567 52.304 52.037 -0.500 0.000 0.741 180 A CB -2.442 16.185 19.000 -0.623 0.000 1.173 180 A HN 0.682 nan 8.150 nan 0.000 0.329 181 V N 3.001 122.835 119.914 -0.134 0.000 2.557 181 V HA -0.005 4.015 4.120 -0.166 0.000 0.301 181 V C 1.705 177.758 176.094 -0.069 0.000 1.026 181 V CA 1.316 63.577 62.300 -0.066 0.000 1.137 181 V CB 0.618 32.410 31.823 -0.052 0.000 0.917 181 V HN 0.865 nan 8.190 nan 0.000 0.484 182 H N 4.533 123.556 119.070 -0.079 0.000 2.329 182 H HA 0.311 4.767 4.556 -0.166 0.000 0.306 182 H C 0.636 175.959 175.328 -0.007 0.000 1.062 182 H CA 1.639 57.660 56.048 -0.046 0.000 1.364 182 H CB 0.401 30.125 29.762 -0.062 0.000 1.409 182 H HN 0.701 nan 8.280 nan 0.000 0.519 183 I N -3.077 117.483 120.570 -0.017 0.000 3.074 183 I HA 0.566 4.637 4.170 -0.166 0.000 0.310 183 I C -0.968 174.860 176.117 -0.482 0.000 1.153 183 I CA -1.052 60.079 61.300 -0.281 0.000 0.993 183 I CB 2.776 40.612 38.000 -0.273 0.000 1.237 183 I HN -0.215 nan 8.210 nan 0.000 0.443 184 S N 1.949 117.005 115.700 -1.072 0.000 2.500 184 S HA 0.712 5.082 4.470 -0.166 0.000 0.301 184 S C -0.769 173.419 174.600 -0.687 0.000 1.092 184 S CA -0.772 57.020 58.200 -0.680 0.000 1.030 184 S CB 1.505 64.445 63.200 -0.434 0.000 1.031 184 S HN 0.453 nan 8.310 nan 0.000 0.483 185 R N 1.713 122.013 120.500 -0.334 0.000 2.725 185 R HA 0.537 4.778 4.340 -0.166 0.000 0.277 185 R C -1.075 175.157 176.300 -0.113 0.000 0.987 185 R CA -0.763 55.209 56.100 -0.213 0.000 0.901 185 R CB 1.480 31.677 30.300 -0.172 0.000 1.207 185 R HN 0.492 nan 8.270 nan 0.000 0.463 186 M N 0.729 120.286 119.600 -0.073 0.000 2.478 186 M HA 0.339 4.719 4.480 -0.166 0.000 0.327 186 M C 0.656 176.936 176.300 -0.034 0.000 1.187 186 M CA -0.666 54.608 55.300 -0.044 0.000 1.022 186 M CB 1.673 34.245 32.600 -0.046 0.000 1.629 186 M HN 0.679 nan 8.290 nan 0.000 0.461 187 S N 0.777 116.471 115.700 -0.009 0.000 2.614 187 S HA 0.496 4.866 4.470 -0.166 0.000 0.265 187 S C 1.090 175.670 174.600 -0.034 0.000 1.303 187 S CA -0.152 58.050 58.200 0.003 0.000 1.000 187 S CB 0.759 64.003 63.200 0.074 0.000 0.935 187 S HN 0.725 nan 8.310 nan 0.000 0.551 188 A N 1.407 124.210 122.820 -0.028 0.000 2.070 188 A HA -0.032 4.188 4.320 -0.166 0.000 0.220 188 A C 2.324 179.874 177.584 -0.057 0.000 1.159 188 A CA 1.682 53.690 52.037 -0.049 0.000 0.656 188 A CB -1.387 17.604 19.000 -0.015 0.000 0.800 188 A HN 1.237 nan 8.150 nan 0.000 0.453 189 S N -2.174 113.499 115.700 -0.045 0.000 2.446 189 S HA 0.338 4.709 4.470 -0.166 0.000 0.225 189 S C 1.554 176.125 174.600 -0.049 0.000 1.016 189 S CA 1.165 59.336 58.200 -0.049 0.000 0.943 189 S CB -0.330 62.813 63.200 -0.096 0.000 0.786 189 S HN 1.886 nan 8.310 nan 0.000 0.508 190 G N 1.561 110.316 108.800 -0.076 0.000 2.141 190 G HA2 -0.291 3.570 3.960 -0.166 0.000 0.231 190 G HA3 -0.291 3.570 3.960 -0.166 0.000 0.231 190 G C 0.749 175.577 174.900 -0.121 0.000 0.984 190 G CA 0.396 45.469 45.100 -0.046 0.000 0.660 190 G HN 0.594 nan 8.290 nan 0.000 0.525 191 R N -1.018 119.276 120.500 -0.344 0.000 2.105 191 R HA 0.277 4.518 4.340 -0.166 0.000 0.214 191 R C 0.226 176.125 176.300 -0.670 0.000 1.091 191 R CA 0.412 56.045 56.100 -0.777 0.000 1.007 191 R CB 0.130 29.542 30.300 -1.481 0.000 0.912 191 R HN 0.342 nan 8.270 nan 0.000 0.450 192 Y N 1.019 121.185 120.300 -0.223 0.000 2.330 192 Y HA 0.337 4.787 4.550 -0.166 0.000 0.336 192 Y C -0.112 175.731 175.900 -0.095 0.000 1.036 192 Y CA -0.735 57.278 58.100 -0.144 0.000 1.125 192 Y CB 1.436 39.815 38.460 -0.135 0.000 1.194 192 Y HN -0.000 nan 8.280 nan 0.000 0.469 193 L N 5.454 126.735 121.223 0.097 0.000 2.282 193 L HA 0.525 4.766 4.340 -0.166 0.000 0.288 193 L C -1.327 175.559 176.870 0.026 0.000 1.033 193 L CA -0.681 54.179 54.840 0.033 0.000 0.807 193 L CB 0.835 42.908 42.059 0.024 0.000 1.209 193 L HN 0.641 nan 8.230 nan 0.000 0.423 194 L N 6.263 127.472 121.223 -0.024 0.000 2.305 194 L HA 0.568 4.808 4.340 -0.166 0.000 0.284 194 L C -0.447 176.372 176.870 -0.086 0.000 1.013 194 L CA -0.777 54.034 54.840 -0.048 0.000 0.819 194 L CB 1.859 43.879 42.059 -0.065 0.000 1.227 194 L HN 0.385 nan 8.230 nan 0.000 0.417 195 V N 1.789 121.665 119.914 -0.065 0.000 2.735 195 V HA 0.672 4.693 4.120 -0.166 0.000 0.310 195 V C -0.722 175.337 176.094 -0.059 0.000 1.061 195 V CA -0.723 61.530 62.300 -0.078 0.000 0.913 195 V CB 2.394 34.188 31.823 -0.048 0.000 1.005 195 V HN 0.689 nan 8.190 nan 0.000 0.428 196 I N 2.525 123.055 120.570 -0.066 0.000 2.533 196 I HA 0.827 4.898 4.170 -0.166 0.000 0.290 196 I C 0.571 176.670 176.117 -0.031 0.000 1.056 196 I CA -0.323 60.947 61.300 -0.050 0.000 1.057 196 I CB 1.745 39.703 38.000 -0.070 0.000 1.240 196 I HN 1.006 nan 8.210 nan 0.000 0.423 197 G N 4.933 113.722 108.800 -0.020 0.000 2.528 197 G HA2 0.265 4.125 3.960 -0.166 0.000 0.289 197 G HA3 0.265 4.125 3.960 -0.166 0.000 0.289 197 G C 0.578 175.472 174.900 -0.010 0.000 1.192 197 G CA -0.713 44.384 45.100 -0.005 0.000 0.921 197 G HN 0.855 nan 8.290 nan 0.000 0.512 198 R N -0.946 119.562 120.500 0.014 0.000 2.280 198 R HA 0.009 4.249 4.340 -0.166 0.000 0.207 198 R C 0.647 176.949 176.300 0.004 0.000 1.043 198 R CA 1.386 57.483 56.100 -0.004 0.000 1.006 198 R CB -0.005 30.326 30.300 0.053 0.000 0.885 198 R HN 0.450 nan 8.270 nan 0.000 0.467 199 D N 0.376 120.795 120.400 0.032 0.000 2.328 199 D HA 0.152 4.693 4.640 -0.166 0.000 0.221 199 D C 0.752 177.001 176.300 -0.086 0.000 1.072 199 D CA 0.308 54.310 54.000 0.003 0.000 0.850 199 D CB 0.564 41.397 40.800 0.054 0.000 0.922 199 D HN 0.273 nan 8.370 nan 0.000 0.516 200 A N -0.020 122.749 122.820 -0.085 0.000 2.952 200 A HA -0.295 3.925 4.320 -0.166 0.000 0.252 200 A C 0.702 178.235 177.584 -0.086 0.000 1.323 200 A CA 0.849 52.817 52.037 -0.115 0.000 0.957 200 A CB -2.436 16.450 19.000 -0.189 0.000 1.130 200 A HN 0.471 nan 8.150 nan 0.000 0.799 201 R N 0.286 120.759 120.500 -0.045 0.000 2.234 201 R HA 0.612 4.853 4.340 -0.166 0.000 0.324 201 R C -0.258 176.043 176.300 0.002 0.000 1.054 201 R CA -0.413 55.684 56.100 -0.005 0.000 0.912 201 R CB 0.188 30.500 30.300 0.018 0.000 1.030 201 R HN 0.520 nan 8.270 nan 0.000 0.455 202 I N 3.478 124.057 120.570 0.015 0.000 2.437 202 I HA 0.268 4.339 4.170 -0.166 0.000 0.298 202 I C -0.229 175.903 176.117 0.024 0.000 0.984 202 I CA -0.554 60.750 61.300 0.006 0.000 1.214 202 I CB 1.804 39.804 38.000 -0.000 0.000 1.365 202 I HN 0.483 nan 8.210 nan 0.000 0.469 203 D N 6.709 127.117 120.400 0.012 0.000 2.757 203 D HA 0.332 4.872 4.640 -0.166 0.000 0.249 203 D C -0.984 175.325 176.300 0.015 0.000 1.168 203 D CA -0.373 53.641 54.000 0.023 0.000 0.870 203 D CB 2.862 43.677 40.800 0.026 0.000 1.411 203 D HN 0.395 nan 8.370 nan 0.000 0.525 204 M N 3.734 123.347 119.600 0.022 0.000 2.101 204 M HA 0.419 4.799 4.480 -0.166 0.000 0.340 204 M C -1.410 174.933 176.300 0.072 0.000 1.057 204 M CA -0.448 54.863 55.300 0.018 0.000 0.984 204 M CB 0.693 33.266 32.600 -0.045 0.000 1.560 204 M HN 0.296 nan 8.290 nan 0.000 0.435 205 I N 3.838 124.475 120.570 0.111 0.000 2.378 205 I HA 0.262 4.332 4.170 -0.166 0.000 0.291 205 I C -0.479 175.751 176.117 0.189 0.000 0.992 205 I CA -0.718 60.659 61.300 0.127 0.000 1.154 205 I CB 1.589 39.634 38.000 0.077 0.000 1.315 205 I HN 0.541 nan 8.210 nan 0.000 0.448 206 D N 6.474 126.976 120.400 0.170 0.000 2.339 206 D HA 0.226 4.767 4.640 -0.166 0.000 0.241 206 D C 0.663 176.965 176.300 0.003 0.000 1.183 206 D CA -0.021 54.001 54.000 0.036 0.000 0.859 206 D CB 1.150 42.016 40.800 0.110 0.000 1.067 206 D HN 0.446 nan 8.370 nan 0.000 0.484 207 L N 2.901 124.082 121.223 -0.069 0.000 2.599 207 L HA 0.047 4.288 4.340 -0.166 0.000 0.230 207 L C 1.051 178.059 176.870 0.229 0.000 1.141 207 L CA -0.014 54.862 54.840 0.060 0.000 0.877 207 L CB 0.052 42.139 42.059 0.047 0.000 1.009 207 L HN 0.487 nan 8.230 nan 0.000 0.447 208 W N 0.474 121.712 121.300 -0.104 0.000 2.942 208 W HA 0.282 4.842 4.660 -0.166 0.000 0.263 208 W C 1.429 177.925 176.519 -0.039 0.000 1.296 208 W CA -0.900 56.397 57.345 -0.079 0.000 1.504 208 W CB -0.401 28.990 29.460 -0.116 0.000 1.096 208 W HN -0.066 nan 8.180 nan 0.000 0.639 209 A N 1.028 123.960 122.820 0.187 0.000 2.386 209 A HA 0.113 4.334 4.320 -0.166 0.000 0.246 209 A C 1.701 179.334 177.584 0.082 0.000 1.089 209 A CA -0.044 52.064 52.037 0.118 0.000 0.790 209 A CB 0.517 19.576 19.000 0.099 0.000 1.042 209 A HN 0.018 nan 8.150 nan 0.000 0.497 210 K N 0.208 120.643 120.400 0.058 0.000 2.077 210 K HA -0.160 4.060 4.320 -0.166 0.000 0.213 210 K C 0.231 176.857 176.600 0.043 0.000 1.051 210 K CA 1.692 58.002 56.287 0.040 0.000 0.929 210 K CB -0.120 32.399 32.500 0.033 0.000 0.715 210 K HN 0.768 nan 8.250 nan 0.000 0.451 211 E N 0.036 120.266 120.200 0.050 0.000 2.256 211 E HA 0.250 4.501 4.350 -0.166 0.000 0.268 211 E C -2.689 173.948 176.600 0.061 0.000 0.877 211 E CA -2.326 54.105 56.400 0.051 0.000 0.757 211 E CB 2.332 32.059 29.700 0.044 0.000 1.183 211 E HN -0.171 nan 8.360 nan 0.000 0.418 212 P HA -0.059 nan 4.420 nan 0.000 0.256 212 P C -0.779 176.560 177.300 0.065 0.000 1.189 212 P CA 0.659 63.802 63.100 0.070 0.000 0.808 212 P CB 0.109 31.850 31.700 0.068 0.000 0.793 213 T N 0.727 115.324 114.554 0.071 0.000 2.924 213 T HA 0.471 4.721 4.350 -0.166 0.000 0.291 213 T C -0.230 174.515 174.700 0.076 0.000 1.045 213 T CA -1.318 60.822 62.100 0.066 0.000 1.015 213 T CB 1.511 70.415 68.868 0.060 0.000 1.103 213 T HN 0.035 nan 8.240 nan 0.000 0.496 214 K N 1.233 121.671 120.400 0.064 0.000 2.368 214 K HA 0.336 4.557 4.320 -0.166 0.000 0.282 214 K C 1.109 177.745 176.600 0.061 0.000 1.035 214 K CA -0.373 55.952 56.287 0.062 0.000 0.973 214 K CB 1.058 33.586 32.500 0.047 0.000 0.957 214 K HN 0.554 nan 8.250 nan 0.000 0.474 215 V N -0.823 119.132 119.914 0.069 0.000 3.621 215 V HA 0.416 4.436 4.120 -0.166 0.000 0.263 215 V C 0.317 176.425 176.094 0.024 0.000 1.272 215 V CA 0.245 62.578 62.300 0.056 0.000 1.080 215 V CB 0.159 32.038 31.823 0.094 0.000 0.816 215 V HN 0.676 nan 8.190 nan 0.000 0.451 216 A N 0.780 123.616 122.820 0.027 0.000 2.608 216 A HA 0.785 5.006 4.320 -0.166 0.000 0.292 216 A C -1.048 176.574 177.584 0.062 0.000 1.066 216 A CA -0.095 51.967 52.037 0.042 0.000 0.676 216 A CB 1.528 20.579 19.000 0.084 0.000 1.277 216 A HN 0.709 nan 8.150 nan 0.000 0.413 217 E N 0.444 120.701 120.200 0.094 0.000 2.412 217 E HA 0.844 5.095 4.350 -0.166 0.000 0.279 217 E C -1.416 175.301 176.600 0.196 0.000 0.984 217 E CA -0.718 55.748 56.400 0.110 0.000 0.788 217 E CB 2.070 31.812 29.700 0.070 0.000 1.277 217 E HN 1.137 nan 8.360 nan 0.000 0.455 218 I N 0.184 120.859 120.570 0.176 0.000 2.897 218 I HA 0.373 4.443 4.170 -0.166 0.000 0.299 218 I C -2.119 174.094 176.117 0.159 0.000 1.527 218 I CA -0.745 60.688 61.300 0.222 0.000 0.979 218 I CB 2.224 40.368 38.000 0.241 0.000 1.360 218 I HN 0.670 nan 8.210 nan 0.000 0.495 219 K N 5.704 126.235 120.400 0.218 0.000 2.394 219 K HA 0.439 4.659 4.320 -0.166 0.000 0.260 219 K C 0.138 176.869 176.600 0.219 0.000 0.967 219 K CA -0.546 55.821 56.287 0.133 0.000 0.855 219 K CB 1.126 33.690 32.500 0.107 0.000 1.101 219 K HN 0.593 nan 8.250 nan 0.000 0.433 220 I N 0.310 120.903 120.570 0.038 0.000 3.793 220 I HA 0.397 4.468 4.170 -0.166 0.000 0.315 220 I C 0.479 176.558 176.117 -0.062 0.000 1.275 220 I CA -0.115 61.233 61.300 0.080 0.000 1.214 220 I CB 0.723 38.744 38.000 0.035 0.000 1.018 220 I HN 0.595 nan 8.210 nan 0.000 0.439 221 G N 0.156 108.646 108.800 -0.517 0.000 2.341 221 G HA2 0.354 4.215 3.960 -0.166 0.000 0.299 221 G HA3 0.354 4.215 3.960 -0.166 0.000 0.299 221 G C -0.470 173.975 174.900 -0.758 0.000 1.274 221 G CA -0.420 44.336 45.100 -0.574 0.000 0.853 221 G HN -0.016 nan 8.290 nan 0.000 0.493 222 I N 0.078 120.449 120.570 -0.332 0.000 3.081 222 I HA 0.335 4.406 4.170 -0.166 0.000 0.274 222 I C 0.756 176.838 176.117 -0.059 0.000 1.178 222 I CA 0.799 61.984 61.300 -0.192 0.000 1.460 222 I CB 0.510 38.569 38.000 0.097 0.000 1.137 222 I HN 0.535 nan 8.210 nan 0.000 0.443 223 E N 0.214 120.429 120.200 0.025 0.000 2.308 223 E HA 0.740 4.991 4.350 -0.166 0.000 0.275 223 E C -1.384 175.211 176.600 -0.009 0.000 0.890 223 E CA -0.699 55.732 56.400 0.051 0.000 0.754 223 E CB 1.938 31.756 29.700 0.197 0.000 1.207 223 E HN 0.092 nan 8.360 nan 0.000 0.426 224 A N 3.071 125.810 122.820 -0.135 0.000 2.588 224 A HA 0.716 4.936 4.320 -0.166 0.000 0.290 224 A C -0.533 176.828 177.584 -0.372 0.000 1.136 224 A CA -0.572 51.340 52.037 -0.209 0.000 0.681 224 A CB 1.610 20.535 19.000 -0.125 0.000 1.282 224 A HN 0.575 nan 8.150 nan 0.000 0.421 225 R N -0.673 119.610 120.500 -0.361 0.000 2.769 225 R HA 0.282 4.522 4.340 -0.166 0.000 0.191 225 R C 0.369 176.548 176.300 -0.201 0.000 0.881 225 R CA 0.806 56.662 56.100 -0.407 0.000 1.133 225 R CB 0.174 30.106 30.300 -0.614 0.000 1.607 225 R HN 0.652 nan 8.270 nan 0.000 0.613 226 S N 0.510 116.115 115.700 -0.159 0.000 2.532 226 S HA 0.690 5.061 4.470 -0.166 0.000 0.301 226 S C -1.171 173.342 174.600 -0.144 0.000 1.083 226 S CA -0.495 57.625 58.200 -0.133 0.000 1.025 226 S CB 1.691 64.814 63.200 -0.129 0.000 1.056 226 S HN -0.039 nan 8.310 nan 0.000 0.494 227 V N 2.637 122.456 119.914 -0.158 0.000 2.925 227 V HA 0.902 4.922 4.120 -0.166 0.000 0.311 227 V C -1.390 174.588 176.094 -0.193 0.000 1.104 227 V CA -0.364 61.830 62.300 -0.175 0.000 0.954 227 V CB 2.233 33.972 31.823 -0.141 0.000 1.022 227 V HN 1.025 nan 8.190 nan 0.000 0.427 228 E N 2.656 122.719 120.200 -0.229 0.000 2.423 228 E HA 0.688 4.939 4.350 -0.166 0.000 0.280 228 E C -1.719 174.816 176.600 -0.108 0.000 1.030 228 E CA -0.260 56.035 56.400 -0.176 0.000 0.812 228 E CB 2.388 31.967 29.700 -0.203 0.000 1.313 228 E HN 0.787 nan 8.360 nan 0.000 0.456 229 S N 0.631 116.372 115.700 0.069 0.000 2.566 229 S HA 0.609 4.980 4.470 -0.166 0.000 0.298 229 S C -1.014 173.775 174.600 0.313 0.000 1.083 229 S CA -0.295 58.004 58.200 0.165 0.000 0.978 229 S CB 0.763 63.992 63.200 0.048 0.000 1.073 229 S HN 0.645 nan 8.310 nan 0.000 0.491 230 S N 2.990 118.810 115.700 0.199 0.000 2.498 230 S HA 0.291 4.662 4.470 -0.166 0.000 0.281 230 S C 0.209 174.812 174.600 0.006 0.000 1.265 230 S CA -0.309 57.829 58.200 -0.103 0.000 1.071 230 S CB 0.408 63.360 63.200 -0.413 0.000 0.894 230 S HN 0.753 nan 8.310 nan 0.000 0.491 231 K N 1.225 121.627 120.400 0.005 0.000 2.387 231 K HA 0.219 4.439 4.320 -0.166 0.000 0.203 231 K C -0.366 176.261 176.600 0.045 0.000 1.030 231 K CA -0.309 55.966 56.287 -0.020 0.000 1.099 231 K CB 0.280 32.680 32.500 -0.166 0.000 0.863 231 K HN 0.647 nan 8.250 nan 0.000 0.529 232 F N 2.914 122.861 119.950 -0.005 0.000 2.429 232 F HA 0.124 4.550 4.527 -0.167 0.000 0.348 232 F C 0.545 176.457 175.800 0.187 0.000 1.109 232 F CA -0.676 57.352 58.000 0.047 0.000 1.232 232 F CB 0.585 39.563 39.000 -0.036 0.000 1.157 232 F HN -0.271 nan 8.300 nan 0.000 0.564 233 K N 3.594 123.599 120.400 -0.660 0.000 2.453 233 K HA 0.300 4.520 4.320 -0.166 0.000 0.280 233 K C 0.831 177.311 176.600 -0.199 0.000 1.045 233 K CA 1.160 57.190 56.287 -0.428 0.000 1.059 233 K CB -0.251 31.933 32.500 -0.525 0.000 0.901 233 K HN 1.005 nan 8.250 nan 0.000 0.475 234 G N 3.738 112.490 108.800 -0.080 0.000 2.176 234 G HA2 -0.251 3.609 3.960 -0.166 0.000 0.232 234 G HA3 -0.251 3.609 3.960 -0.166 0.000 0.232 234 G C -0.136 174.600 174.900 -0.273 0.000 0.986 234 G CA 0.043 45.052 45.100 -0.152 0.000 0.643 234 G HN 0.683 nan 8.290 nan 0.000 0.522 235 Y N 1.181 121.496 120.300 0.025 0.000 2.715 235 Y HA 0.380 4.830 4.550 -0.166 0.000 0.255 235 Y C 0.864 176.728 175.900 -0.059 0.000 1.139 235 Y CA -0.802 57.310 58.100 0.020 0.000 1.151 235 Y CB 0.533 39.103 38.460 0.184 0.000 1.201 235 Y HN 0.282 nan 8.280 nan 0.000 0.556 236 E N 1.613 121.834 120.200 0.035 0.000 2.417 236 E HA -0.055 4.196 4.350 -0.166 0.000 0.261 236 E C -0.288 176.288 176.600 -0.040 0.000 1.000 236 E CA 0.523 56.922 56.400 -0.001 0.000 0.919 236 E CB 0.257 29.949 29.700 -0.014 0.000 0.955 236 E HN 0.361 nan 8.360 nan 0.000 0.455 237 D N 2.130 122.505 120.400 -0.041 0.000 2.983 237 D HA -0.236 4.305 4.640 -0.166 0.000 0.225 237 D C 0.883 177.089 176.300 -0.157 0.000 1.174 237 D CA 0.611 54.568 54.000 -0.072 0.000 0.831 237 D CB -0.468 40.311 40.800 -0.035 0.000 1.104 237 D HN 0.432 nan 8.370 nan 0.000 0.421 238 R N -0.945 119.425 120.500 -0.217 0.000 2.057 238 R HA 0.024 4.265 4.340 -0.166 0.000 0.229 238 R C 0.487 176.363 176.300 -0.706 0.000 1.136 238 R CA 1.322 57.129 56.100 -0.489 0.000 0.952 238 R CB 0.037 30.026 30.300 -0.517 0.000 0.848 238 R HN 0.323 nan 8.270 nan 0.000 0.430 239 Y N -1.344 118.888 120.300 -0.113 0.000 2.545 239 Y HA 0.364 4.814 4.550 -0.166 0.000 0.348 239 Y C -0.252 175.661 175.900 0.021 0.000 1.002 239 Y CA -0.873 57.184 58.100 -0.071 0.000 1.039 239 Y CB 2.074 40.465 38.460 -0.115 0.000 1.271 239 Y HN -0.276 nan 8.280 nan 0.000 0.467 240 T N 3.767 118.411 114.554 0.151 0.000 2.848 240 T HA 0.590 4.841 4.350 -0.166 0.000 0.285 240 T C -1.121 173.491 174.700 -0.146 0.000 0.995 240 T CA -0.494 61.599 62.100 -0.012 0.000 0.970 240 T CB 1.060 69.897 68.868 -0.052 0.000 0.976 240 T HN 0.564 nan 8.240 nan 0.000 0.441 241 I N 2.336 122.653 120.570 -0.422 0.000 2.603 241 I HA 0.833 4.903 4.170 -0.166 0.000 0.300 241 I C -1.088 174.819 176.117 -0.349 0.000 1.017 241 I CA -0.866 60.127 61.300 -0.512 0.000 1.098 241 I CB 1.350 38.661 38.000 -1.148 0.000 1.279 241 I HN 0.760 nan 8.210 nan 0.000 0.437 242 A N 4.426 127.123 122.820 -0.205 0.000 2.486 242 A HA 0.786 5.006 4.320 -0.166 0.000 0.300 242 A C -0.779 176.768 177.584 -0.061 0.000 1.048 242 A CA -0.422 51.532 52.037 -0.139 0.000 0.696 242 A CB 1.559 20.503 19.000 -0.093 0.000 1.278 242 A HN 0.831 nan 8.150 nan 0.000 0.405 243 G N 0.190 108.951 108.800 -0.066 0.000 2.415 243 G HA2 0.738 4.599 3.960 -0.166 0.000 0.327 243 G HA3 0.738 4.599 3.960 -0.166 0.000 0.327 243 G C -0.262 174.649 174.900 0.019 0.000 1.182 243 G CA 0.192 45.298 45.100 0.009 0.000 0.924 243 G HN 1.552 nan 8.290 nan 0.000 0.470 244 A N 1.433 124.292 122.820 0.065 0.000 2.337 244 A HA 0.702 4.923 4.320 -0.166 0.000 0.331 244 A C -0.041 177.678 177.584 0.226 0.000 1.137 244 A CA -0.641 51.442 52.037 0.077 0.000 0.807 244 A CB 1.181 20.185 19.000 0.007 0.000 1.250 244 A HN 0.652 nan 8.150 nan 0.000 0.468 245 Y N -0.082 120.235 120.300 0.029 0.000 2.230 245 Y HA 0.133 4.583 4.550 -0.166 0.000 0.294 245 Y C 0.684 176.689 175.900 0.176 0.000 1.120 245 Y CA 0.317 58.480 58.100 0.104 0.000 1.129 245 Y CB 0.183 38.726 38.460 0.137 0.000 1.040 245 Y HN 0.683 nan 8.280 nan 0.000 0.519 246 W N 2.394 123.823 121.300 0.215 0.000 2.647 246 W HA 0.333 4.893 4.660 -0.166 0.000 0.328 246 W C -3.074 173.498 176.519 0.089 0.000 1.018 246 W CA -2.337 55.096 57.345 0.146 0.000 1.245 246 W CB 1.911 31.468 29.460 0.162 0.000 1.356 246 W HN -0.089 nan 8.180 nan 0.000 0.443 247 P HA 0.172 nan 4.420 nan 0.000 0.274 247 P C -2.541 174.435 177.300 -0.540 0.000 1.237 247 P CA -1.073 61.341 63.100 -1.143 0.000 0.793 247 P CB 0.406 31.681 31.700 -0.708 0.000 0.977 248 P HA 0.064 nan 4.420 nan 0.000 0.266 248 P C -0.763 176.448 177.300 -0.148 0.000 1.419 248 P CA 0.524 63.508 63.100 -0.194 0.000 1.112 248 P CB -0.347 31.268 31.700 -0.140 0.000 1.438 249 Q N 2.642 122.391 119.800 -0.086 0.000 2.687 249 Q HA 0.627 4.867 4.340 -0.166 0.000 0.295 249 Q C -1.524 174.500 176.000 0.040 0.000 0.920 249 Q CA -1.029 54.722 55.803 -0.086 0.000 0.766 249 Q CB 1.212 29.860 28.738 -0.151 0.000 1.467 249 Q HN 0.210 nan 8.270 nan 0.000 0.415 250 F N -1.080 118.828 119.950 -0.070 0.000 2.603 250 F HA 0.984 5.412 4.527 -0.165 0.000 0.317 250 F C -1.484 174.266 175.800 -0.084 0.000 1.066 250 F CA -0.897 57.052 58.000 -0.086 0.000 0.941 250 F CB 1.972 40.910 39.000 -0.104 0.000 1.291 250 F HN 0.813 nan 8.300 nan 0.000 0.472 251 A N 3.121 126.042 122.820 0.168 0.000 2.374 251 A HA 0.796 5.016 4.320 -0.166 0.000 0.305 251 A C -1.326 176.292 177.584 0.057 0.000 1.053 251 A CA -0.741 51.325 52.037 0.048 0.000 0.726 251 A CB 0.977 19.979 19.000 0.002 0.000 1.229 251 A HN 0.801 nan 8.150 nan 0.000 0.431 252 I N 2.493 123.084 120.570 0.035 0.000 2.354 252 I HA 0.453 4.523 4.170 -0.166 0.000 0.292 252 I C -0.045 176.055 176.117 -0.029 0.000 0.989 252 I CA -0.001 61.301 61.300 0.004 0.000 1.188 252 I CB 1.621 39.631 38.000 0.017 0.000 1.342 252 I HN 0.676 nan 8.210 nan 0.000 0.457 253 M N 3.942 123.537 119.600 -0.008 0.000 2.761 253 M HA 0.346 4.727 4.480 -0.166 0.000 0.305 253 M C -0.409 175.940 176.300 0.081 0.000 1.235 253 M CA -0.773 54.510 55.300 -0.029 0.000 0.850 253 M CB 1.634 34.185 32.600 -0.081 0.000 1.744 253 M HN 0.428 nan 8.290 nan 0.000 0.480 254 D N 0.510 120.911 120.400 0.001 0.000 2.348 254 D HA 0.104 4.644 4.640 -0.166 0.000 0.253 254 D C 0.599 176.869 176.300 -0.050 0.000 1.161 254 D CA 0.219 54.225 54.000 0.010 0.000 0.876 254 D CB 1.454 42.222 40.800 -0.052 0.000 1.160 254 D HN 0.826 nan 8.370 nan 0.000 0.459 255 G N 3.197 111.939 108.800 -0.096 0.000 2.956 255 G HA2 -0.134 3.726 3.960 -0.166 0.000 0.207 255 G HA3 -0.134 3.726 3.960 -0.166 0.000 0.207 255 G C 1.132 175.906 174.900 -0.211 0.000 1.162 255 G CA 0.139 45.159 45.100 -0.134 0.000 0.796 255 G HN 0.491 nan 8.290 nan 0.000 0.527 256 E N -0.396 119.692 120.200 -0.186 0.000 2.332 256 E HA 0.015 4.266 4.350 -0.166 0.000 0.202 256 E C 2.398 178.900 176.600 -0.164 0.000 0.877 256 E CA 1.215 57.481 56.400 -0.223 0.000 0.979 256 E CB 0.377 30.000 29.700 -0.128 0.000 0.969 256 E HN 0.264 nan 8.360 nan 0.000 0.495 257 T N -2.270 112.260 114.554 -0.039 0.000 2.975 257 T HA 0.261 4.511 4.350 -0.166 0.000 0.257 257 T C 0.904 175.758 174.700 0.256 0.000 1.003 257 T CA 0.138 62.312 62.100 0.122 0.000 0.932 257 T CB 0.244 69.263 68.868 0.252 0.000 1.087 257 T HN 0.163 nan 8.240 nan 0.000 0.512 258 L N 0.444 121.702 121.223 0.059 0.000 4.406 258 L HA -0.136 4.104 4.340 -0.166 0.000 0.406 258 L C 0.217 176.884 176.870 -0.338 0.000 1.133 258 L CA 0.275 55.109 54.840 -0.009 0.000 0.974 258 L CB -1.714 40.417 42.059 0.119 0.000 2.152 258 L HN 0.549 nan 8.230 nan 0.000 0.736 259 E N 3.648 123.531 120.200 -0.528 0.000 2.351 259 E HA 0.117 4.368 4.350 -0.166 0.000 0.266 259 E C -1.870 174.346 176.600 -0.639 0.000 1.031 259 E CA -1.466 54.258 56.400 -1.127 0.000 0.911 259 E CB 0.746 29.954 29.700 -0.819 0.000 0.986 259 E HN 0.078 nan 8.360 nan 0.000 0.446 260 P HA -0.023 nan 4.420 nan 0.000 0.271 260 P C -0.585 176.574 177.300 -0.235 0.000 1.233 260 P CA 0.020 62.936 63.100 -0.306 0.000 0.764 260 P CB 1.153 32.716 31.700 -0.227 0.000 0.825 261 K N 1.729 122.038 120.400 -0.152 0.000 2.286 261 K HA 0.170 4.390 4.320 -0.166 0.000 0.203 261 K C 0.759 177.302 176.600 -0.095 0.000 1.078 261 K CA 0.830 57.051 56.287 -0.109 0.000 0.957 261 K CB 0.309 32.768 32.500 -0.067 0.000 1.018 261 K HN 0.482 nan 8.250 nan 0.000 0.484 262 Q N 0.249 119.994 119.800 -0.093 0.000 2.359 262 Q HA 0.511 4.751 4.340 -0.166 0.000 0.274 262 Q C -0.933 174.992 176.000 -0.126 0.000 1.074 262 Q CA -0.381 55.361 55.803 -0.101 0.000 0.810 262 Q CB 2.761 31.447 28.738 -0.087 0.000 1.342 262 Q HN 0.095 nan 8.270 nan 0.000 0.427 263 I N 1.127 121.596 120.570 -0.169 0.000 2.499 263 I HA 0.546 4.616 4.170 -0.166 0.000 0.288 263 I C -0.606 175.312 176.117 -0.331 0.000 1.048 263 I CA -1.016 60.151 61.300 -0.222 0.000 1.062 263 I CB 2.215 40.130 38.000 -0.143 0.000 1.238 263 I HN 0.116 nan 8.210 nan 0.000 0.426 264 V N 3.960 123.524 119.914 -0.583 0.000 2.588 264 V HA 0.362 4.383 4.120 -0.166 0.000 0.304 264 V C 0.052 175.838 176.094 -0.512 0.000 1.042 264 V CA -0.657 61.264 62.300 -0.632 0.000 0.877 264 V CB 1.994 33.200 31.823 -1.028 0.000 0.996 264 V HN 0.796 nan 8.190 nan 0.000 0.425 265 S N 2.325 117.856 115.700 -0.282 0.000 2.548 265 S HA 0.232 4.603 4.470 -0.166 0.000 0.277 265 S C 1.107 175.641 174.600 -0.111 0.000 1.315 265 S CA 0.259 58.356 58.200 -0.172 0.000 1.050 265 S CB 0.966 64.105 63.200 -0.101 0.000 0.918 265 S HN 1.052 nan 8.310 nan 0.000 0.497 266 T N 2.175 116.693 114.554 -0.060 0.000 3.105 266 T HA 0.316 4.567 4.350 -0.166 0.000 0.253 266 T C 0.430 175.129 174.700 -0.002 0.000 1.047 266 T CA -0.358 61.744 62.100 0.003 0.000 0.944 266 T CB -0.158 68.736 68.868 0.044 0.000 1.016 266 T HN 0.549 nan 8.240 nan 0.000 0.544 267 R N 1.171 121.678 120.500 0.012 0.000 2.421 267 R HA 0.562 4.803 4.340 -0.166 0.000 0.305 267 R C 0.793 177.176 176.300 0.139 0.000 1.039 267 R CA 0.594 56.731 56.100 0.061 0.000 1.003 267 R CB 0.510 30.903 30.300 0.154 0.000 0.959 267 R HN 0.564 nan 8.270 nan 0.000 0.427 268 G N 1.738 110.579 108.800 0.068 0.000 2.435 268 G HA2 0.231 4.092 3.960 -0.166 0.000 0.296 268 G HA3 0.231 4.092 3.960 -0.166 0.000 0.296 268 G C -1.392 173.563 174.900 0.093 0.000 1.240 268 G CA -0.874 44.323 45.100 0.162 0.000 0.872 268 G HN 0.215 nan 8.290 nan 0.000 0.480 269 M N 1.903 121.569 119.600 0.110 0.000 2.274 269 M HA 0.390 4.770 4.480 -0.166 0.000 0.344 269 M C 0.996 177.303 176.300 0.012 0.000 1.161 269 M CA -0.602 54.744 55.300 0.078 0.000 1.126 269 M CB 0.501 33.150 32.600 0.081 0.000 1.522 269 M HN 0.783 nan 8.290 nan 0.000 0.461 270 T N -1.336 113.219 114.554 0.002 0.000 2.828 270 T HA 0.337 4.588 4.350 -0.166 0.000 0.290 270 T C 1.026 175.709 174.700 -0.029 0.000 1.019 270 T CA -0.807 61.272 62.100 -0.035 0.000 1.031 270 T CB 1.339 70.188 68.868 -0.032 0.000 1.001 270 T HN 0.473 nan 8.240 nan 0.000 0.531 271 V N 0.966 120.851 119.914 -0.049 0.000 2.599 271 V HA -0.017 4.003 4.120 -0.166 0.000 0.245 271 V C 2.165 178.245 176.094 -0.023 0.000 1.046 271 V CA 2.104 64.382 62.300 -0.036 0.000 1.065 271 V CB -0.668 31.127 31.823 -0.047 0.000 0.703 271 V HN 1.042 nan 8.190 nan 0.000 0.464 272 D N 0.042 120.427 120.400 -0.026 0.000 2.106 272 D HA -0.144 4.396 4.640 -0.166 0.000 0.203 272 D C 1.930 178.231 176.300 0.001 0.000 0.977 272 D CA 2.267 56.261 54.000 -0.010 0.000 0.844 272 D CB -1.069 39.727 40.800 -0.006 0.000 1.002 272 D HN 0.552 nan 8.370 nan 0.000 0.461 273 T N -3.954 110.603 114.554 0.004 0.000 3.037 273 T HA 0.106 4.357 4.350 -0.166 0.000 0.251 273 T C 0.779 175.489 174.700 0.017 0.000 1.079 273 T CA 0.152 62.260 62.100 0.014 0.000 1.067 273 T CB -0.317 68.563 68.868 0.020 0.000 0.948 273 T HN 0.237 nan 8.240 nan 0.000 0.496 274 Q N 1.853 121.662 119.800 0.014 0.000 2.468 274 Q HA -0.147 4.093 4.340 -0.166 0.000 0.289 274 Q C -0.417 175.608 176.000 0.041 0.000 1.299 274 Q CA 0.770 56.586 55.803 0.022 0.000 0.838 274 Q CB -2.205 26.543 28.738 0.017 0.000 1.195 274 Q HN 0.888 nan 8.270 nan 0.000 0.456 275 T N -3.619 110.964 114.554 0.047 0.000 2.940 275 T HA 0.518 4.768 4.350 -0.166 0.000 0.288 275 T C -0.486 174.276 174.700 0.103 0.000 1.033 275 T CA -0.900 61.244 62.100 0.074 0.000 1.033 275 T CB 1.361 70.261 68.868 0.054 0.000 1.079 275 T HN 0.229 nan 8.240 nan 0.000 0.496 276 Y N 1.875 122.186 120.300 0.019 0.000 2.425 276 Y HA 0.318 4.768 4.550 -0.166 0.000 0.331 276 Y C 0.225 176.147 175.900 0.037 0.000 1.157 276 Y CA -0.137 57.981 58.100 0.030 0.000 1.372 276 Y CB 0.258 38.726 38.460 0.013 0.000 1.253 276 Y HN 0.789 nan 8.280 nan 0.000 0.536 277 H N 8.375 126.927 119.070 -0.864 0.000 2.727 277 H HA 0.289 4.746 4.556 -0.165 0.000 0.330 277 H C -2.267 172.530 175.328 -0.884 0.000 0.986 277 H CA -2.411 53.258 56.048 -0.631 0.000 1.251 277 H CB 2.429 31.995 29.762 -0.327 0.000 1.493 277 H HN 0.492 nan 8.280 nan 0.000 0.515 278 P HA 0.045 nan 4.420 nan 0.000 0.249 278 P C 0.065 177.474 177.300 0.181 0.000 1.229 278 P CA 0.523 63.556 63.100 -0.112 0.000 0.788 278 P CB 0.751 32.487 31.700 0.060 0.000 1.072 279 E N 0.630 121.052 120.200 0.369 0.000 3.626 279 E HA 0.286 4.537 4.350 -0.166 0.000 0.245 279 E C -2.739 173.910 176.600 0.082 0.000 1.236 279 E CA -1.847 54.754 56.400 0.334 0.000 1.072 279 E CB 1.003 30.958 29.700 0.425 0.000 1.309 279 E HN 0.055 nan 8.360 nan 0.000 0.400 280 P HA 0.238 nan 4.420 nan 0.000 0.284 280 P C -0.917 176.305 177.300 -0.129 0.000 1.432 280 P CA -0.388 62.580 63.100 -0.221 0.000 0.929 280 P CB 0.407 31.990 31.700 -0.195 0.000 1.158 281 R N 1.659 122.054 120.500 -0.174 0.000 2.590 281 R HA 0.274 4.515 4.340 -0.166 0.000 0.274 281 R C -0.071 176.190 176.300 -0.065 0.000 1.061 281 R CA -0.517 55.475 56.100 -0.180 0.000 1.081 281 R CB 0.395 30.341 30.300 -0.590 0.000 0.984 281 R HN 0.202 nan 8.270 nan 0.000 0.448 282 V N 2.910 122.877 119.914 0.090 0.000 2.465 282 V HA 0.323 4.343 4.120 -0.166 0.000 0.279 282 V C 0.635 176.839 176.094 0.185 0.000 1.045 282 V CA 0.072 62.436 62.300 0.106 0.000 0.938 282 V CB 1.009 32.897 31.823 0.107 0.000 0.986 282 V HN 1.012 nan 8.190 nan 0.000 0.467 283 A N 4.533 127.406 122.820 0.089 0.000 3.658 283 A HA 0.915 5.136 4.320 -0.166 0.000 0.188 283 A C 0.839 178.406 177.584 -0.029 0.000 1.601 283 A CA 0.127 52.203 52.037 0.064 0.000 1.765 283 A CB -0.390 18.631 19.000 0.034 0.000 1.546 283 A HN 1.113 nan 8.150 nan 0.000 0.555 284 A N -0.388 122.404 122.820 -0.047 0.000 2.498 284 A HA 0.507 4.727 4.320 -0.166 0.000 0.239 284 A C -0.337 177.200 177.584 -0.079 0.000 1.068 284 A CA 0.428 52.446 52.037 -0.033 0.000 0.766 284 A CB -0.632 18.412 19.000 0.073 0.000 1.003 284 A HN 0.507 nan 8.150 nan 0.000 0.497 285 I N 2.172 122.645 120.570 -0.162 0.000 2.498 285 I HA 0.507 4.578 4.170 -0.166 0.000 0.290 285 I C -0.578 175.351 176.117 -0.312 0.000 1.032 285 I CA -0.247 60.892 61.300 -0.268 0.000 1.073 285 I CB 1.849 39.669 38.000 -0.300 0.000 1.251 285 I HN 0.647 nan 8.210 nan 0.000 0.426 286 I N 4.481 124.778 120.570 -0.454 0.000 2.619 286 I HA 0.669 4.739 4.170 -0.166 0.000 0.292 286 I C -0.424 175.553 176.117 -0.233 0.000 1.100 286 I CA -0.473 60.538 61.300 -0.482 0.000 1.043 286 I CB 1.843 39.217 38.000 -1.043 0.000 1.239 286 I HN 0.696 nan 8.210 nan 0.000 0.420 287 A N 5.053 127.870 122.820 -0.004 0.000 2.328 287 A HA 0.526 4.746 4.320 -0.166 0.000 0.284 287 A C -0.059 177.585 177.584 0.100 0.000 1.160 287 A CA -0.183 51.916 52.037 0.104 0.000 0.818 287 A CB 0.839 19.914 19.000 0.125 0.000 1.087 287 A HN 0.688 nan 8.150 nan 0.000 0.504 288 S N 0.601 116.330 115.700 0.048 0.000 2.576 288 S HA 0.215 4.586 4.470 -0.166 0.000 0.276 288 S C 0.671 175.245 174.600 -0.042 0.000 1.339 288 S CA -0.366 57.908 58.200 0.124 0.000 1.039 288 S CB 0.089 63.300 63.200 0.019 0.000 0.902 288 S HN 0.721 nan 8.310 nan 0.000 0.516 289 H N 2.145 121.275 119.070 0.100 0.000 2.740 289 H HA 0.234 4.691 4.556 -0.166 0.000 0.265 289 H C 1.013 176.446 175.328 0.175 0.000 0.978 289 H CA 0.037 56.148 56.048 0.105 0.000 1.198 289 H CB 0.571 30.274 29.762 -0.098 0.000 1.467 289 H HN 0.650 nan 8.280 nan 0.000 0.511 290 E N 0.313 120.570 120.200 0.095 0.000 2.276 290 E HA 0.055 4.306 4.350 -0.166 0.000 0.193 290 E C 0.222 176.477 176.600 -0.575 0.000 0.983 290 E CA 0.610 56.925 56.400 -0.142 0.000 0.861 290 E CB 0.747 30.303 29.700 -0.240 0.000 0.817 290 E HN 0.463 nan 8.360 nan 0.000 0.485 291 H N -0.895 117.937 119.070 -0.397 0.000 2.980 291 H HA 0.266 4.722 4.556 -0.167 0.000 0.367 291 H C -2.424 172.138 175.328 -1.277 0.000 1.206 291 H CA -2.092 53.422 56.048 -0.890 0.000 1.126 291 H CB 1.846 31.309 29.762 -0.499 0.000 1.838 291 H HN -0.233 nan 8.280 nan 0.000 0.552 292 P HA 0.162 nan 4.420 nan 0.000 0.230 292 P C -0.708 175.569 177.300 -1.705 0.000 1.791 292 P CA 0.332 62.526 63.100 -1.511 0.000 1.020 292 P CB -0.040 30.881 31.700 -1.299 0.000 1.977 293 E N 0.171 119.688 120.200 -1.138 0.000 2.416 293 E HA 0.569 4.820 4.350 -0.166 0.000 0.273 293 E C -0.993 175.333 176.600 -0.457 0.000 0.935 293 E CA -0.780 55.163 56.400 -0.762 0.000 0.784 293 E CB 1.346 30.800 29.700 -0.411 0.000 1.301 293 E HN -0.034 nan 8.360 nan 0.000 0.454 294 F N 0.997 120.870 119.950 -0.129 0.000 2.495 294 F HA 0.462 4.889 4.527 -0.166 0.000 0.327 294 F C -0.098 175.553 175.800 -0.248 0.000 1.103 294 F CA -0.769 57.147 58.000 -0.139 0.000 0.949 294 F CB 1.122 40.034 39.000 -0.147 0.000 1.142 294 F HN 0.222 nan 8.300 nan 0.000 0.457 295 I N 4.515 125.025 120.570 -0.100 0.000 2.337 295 I HA 0.295 4.366 4.170 -0.166 0.000 0.285 295 I C -0.920 175.013 176.117 -0.306 0.000 1.041 295 I CA -0.626 60.522 61.300 -0.254 0.000 1.199 295 I CB 0.788 38.532 38.000 -0.426 0.000 1.370 295 I HN 0.141 nan 8.210 nan 0.000 0.470 296 V N 5.848 125.611 119.914 -0.252 0.000 2.394 296 V HA 0.286 4.306 4.120 -0.166 0.000 0.282 296 V C 0.181 176.200 176.094 -0.126 0.000 1.031 296 V CA -0.736 61.407 62.300 -0.261 0.000 0.881 296 V CB 1.411 32.957 31.823 -0.462 0.000 0.982 296 V HN 0.578 nan 8.190 nan 0.000 0.451 297 N N 3.167 121.830 118.700 -0.061 0.000 2.434 297 N HA 0.405 5.045 4.740 -0.166 0.000 0.272 297 N C -0.694 174.805 175.510 -0.019 0.000 1.040 297 N CA -0.160 52.892 53.050 0.005 0.000 0.956 297 N CB 1.819 40.341 38.487 0.059 0.000 1.108 297 N HN 0.436 nan 8.380 nan 0.000 0.481 298 V N 3.759 123.656 119.914 -0.029 0.000 2.313 298 V HA 0.179 4.200 4.120 -0.166 0.000 0.278 298 V C 1.524 177.561 176.094 -0.095 0.000 1.017 298 V CA -0.722 61.548 62.300 -0.049 0.000 0.823 298 V CB 1.293 33.092 31.823 -0.041 0.000 1.010 298 V HN 0.667 nan 8.190 nan 0.000 0.443 299 K N 3.503 123.841 120.400 -0.103 0.000 1.972 299 K HA -0.229 3.991 4.320 -0.166 0.000 0.227 299 K C 1.697 178.093 176.600 -0.340 0.000 1.046 299 K CA 2.446 58.648 56.287 -0.143 0.000 1.013 299 K CB 0.075 32.524 32.500 -0.085 0.000 0.741 299 K HN 0.705 nan 8.250 nan 0.000 0.446 300 E N -0.379 119.537 120.200 -0.475 0.000 2.209 300 E HA -0.154 4.096 4.350 -0.166 0.000 0.196 300 E C 1.807 178.041 176.600 -0.609 0.000 0.993 300 E CA 1.998 57.945 56.400 -0.755 0.000 0.819 300 E CB -0.134 28.985 29.700 -0.967 0.000 0.745 300 E HN 0.659 nan 8.360 nan 0.000 0.477 301 T N -3.843 110.466 114.554 -0.409 0.000 3.067 301 T HA 0.202 4.452 4.350 -0.166 0.000 0.257 301 T C 1.549 176.133 174.700 -0.193 0.000 1.105 301 T CA 0.240 62.188 62.100 -0.254 0.000 1.104 301 T CB 0.167 68.934 68.868 -0.168 0.000 0.925 301 T HN 0.236 nan 8.240 nan 0.000 0.498 302 G N 2.190 110.867 108.800 -0.205 0.000 2.272 302 G HA2 -0.190 3.671 3.960 -0.166 0.000 0.280 302 G HA3 -0.190 3.671 3.960 -0.166 0.000 0.280 302 G C -0.314 174.535 174.900 -0.086 0.000 1.067 302 G CA -0.210 44.806 45.100 -0.139 0.000 0.902 302 G HN 0.558 nan 8.290 nan 0.000 0.500 303 K N -0.316 120.039 120.400 -0.074 0.000 2.270 303 K HA 0.661 4.881 4.320 -0.166 0.000 0.255 303 K C -0.187 176.394 176.600 -0.031 0.000 0.936 303 K CA -0.882 55.377 56.287 -0.046 0.000 0.809 303 K CB 2.692 35.170 32.500 -0.037 0.000 1.131 303 K HN 0.119 nan 8.250 nan 0.000 0.427 304 V N 4.463 124.364 119.914 -0.021 0.000 2.347 304 V HA 0.372 4.393 4.120 -0.166 0.000 0.280 304 V C -0.088 175.989 176.094 -0.028 0.000 1.021 304 V CA -0.845 61.450 62.300 -0.008 0.000 0.847 304 V CB 1.017 32.857 31.823 0.028 0.000 0.990 304 V HN 0.502 nan 8.190 nan 0.000 0.444 305 L N 6.063 127.254 121.223 -0.053 0.000 2.295 305 L HA 0.561 4.801 4.340 -0.166 0.000 0.285 305 L C -0.461 176.349 176.870 -0.099 0.000 1.035 305 L CA -0.507 54.296 54.840 -0.062 0.000 0.806 305 L CB 1.413 43.446 42.059 -0.043 0.000 1.214 305 L HN 0.421 nan 8.230 nan 0.000 0.426 306 L N 4.803 125.975 121.223 -0.085 0.000 2.287 306 L HA 0.338 4.578 4.340 -0.166 0.000 0.280 306 L C -0.416 176.389 176.870 -0.108 0.000 1.055 306 L CA -0.651 54.122 54.840 -0.111 0.000 0.863 306 L CB 1.200 43.186 42.059 -0.122 0.000 1.245 306 L HN 0.340 nan 8.230 nan 0.000 0.432 307 V N 2.600 122.455 119.914 -0.098 0.000 2.339 307 V HA 0.120 4.140 4.120 -0.166 0.000 0.261 307 V C 0.581 176.614 176.094 -0.101 0.000 1.058 307 V CA -0.483 61.795 62.300 -0.038 0.000 0.897 307 V CB 0.754 32.573 31.823 -0.006 0.000 1.052 307 V HN 0.669 nan 8.190 nan 0.000 0.480 308 N N 4.073 122.677 118.700 -0.162 0.000 2.458 308 N HA 0.096 4.736 4.740 -0.166 0.000 0.270 308 N C 0.063 175.440 175.510 -0.221 0.000 1.102 308 N CA -0.272 52.591 53.050 -0.312 0.000 0.967 308 N CB 1.164 39.484 38.487 -0.278 0.000 1.078 308 N HN 0.746 nan 8.380 nan 0.000 0.471 309 Y N 2.413 122.555 120.300 -0.263 0.000 2.607 309 Y HA 0.369 4.819 4.550 -0.165 0.000 0.266 309 Y C 1.704 177.515 175.900 -0.149 0.000 1.178 309 Y CA -0.582 57.354 58.100 -0.273 0.000 1.226 309 Y CB -0.163 38.070 38.460 -0.379 0.000 1.144 309 Y HN 0.419 nan 8.280 nan 0.000 0.528 310 K N 0.811 121.163 120.400 -0.080 0.000 2.026 310 K HA -0.162 4.059 4.320 -0.166 0.000 0.208 310 K C -0.172 176.519 176.600 0.151 0.000 1.048 310 K CA 1.686 58.019 56.287 0.077 0.000 0.929 310 K CB 0.023 32.508 32.500 -0.027 0.000 0.713 310 K HN 0.284 nan 8.250 nan 0.000 0.439 311 D N 0.209 120.644 120.400 0.058 0.000 2.454 311 D HA 0.064 4.604 4.640 -0.166 0.000 0.247 311 D C 0.214 176.522 176.300 0.013 0.000 1.129 311 D CA -0.217 53.815 54.000 0.053 0.000 0.877 311 D CB 0.855 41.669 40.800 0.023 0.000 1.082 311 D HN 0.149 nan 8.370 nan 0.000 0.537 312 I N 2.606 123.183 120.570 0.011 0.000 2.928 312 I HA -0.117 3.954 4.170 -0.166 0.000 0.266 312 I C 0.769 176.860 176.117 -0.043 0.000 1.234 312 I CA 0.684 61.939 61.300 -0.076 0.000 1.483 312 I CB 0.410 38.288 38.000 -0.203 0.000 1.097 312 I HN 0.306 nan 8.210 nan 0.000 0.455 313 D N 1.053 121.448 120.400 -0.010 0.000 2.162 313 D HA -0.034 4.507 4.640 -0.166 0.000 0.203 313 D C 0.159 176.448 176.300 -0.018 0.000 0.967 313 D CA 0.830 54.823 54.000 -0.011 0.000 0.840 313 D CB 0.019 40.821 40.800 0.004 0.000 0.972 313 D HN 0.370 nan 8.370 nan 0.000 0.482 314 N N 1.293 119.984 118.700 -0.015 0.000 2.776 314 N HA 0.176 4.817 4.740 -0.166 0.000 0.245 314 N C -0.745 174.751 175.510 -0.023 0.000 1.121 314 N CA -0.380 52.658 53.050 -0.019 0.000 0.852 314 N CB 1.626 40.104 38.487 -0.014 0.000 1.142 314 N HN 0.007 nan 8.380 nan 0.000 0.514 315 L N 1.459 122.667 121.223 -0.025 0.000 2.410 315 L HA 0.216 4.456 4.340 -0.166 0.000 0.273 315 L C 0.287 177.145 176.870 -0.020 0.000 1.152 315 L CA 0.714 55.544 54.840 -0.018 0.000 0.855 315 L CB 0.490 42.549 42.059 -0.000 0.000 1.129 315 L HN 0.313 nan 8.230 nan 0.000 0.463 316 T N 4.407 118.941 114.554 -0.033 0.000 2.770 316 T HA 0.588 4.839 4.350 -0.166 0.000 0.283 316 T C -0.635 174.041 174.700 -0.041 0.000 0.988 316 T CA -0.414 61.659 62.100 -0.045 0.000 0.957 316 T CB 1.109 69.934 68.868 -0.071 0.000 0.930 316 T HN 0.276 nan 8.240 nan 0.000 0.443 317 V N 3.506 123.408 119.914 -0.021 0.000 2.604 317 V HA 0.546 4.567 4.120 -0.166 0.000 0.305 317 V C 0.121 176.197 176.094 -0.031 0.000 1.043 317 V CA -0.788 61.508 62.300 -0.008 0.000 0.888 317 V CB 2.160 34.014 31.823 0.052 0.000 0.995 317 V HN 0.906 nan 8.190 nan 0.000 0.429 318 T N 2.810 117.334 114.554 -0.050 0.000 2.772 318 T HA 0.282 4.532 4.350 -0.166 0.000 0.288 318 T C -0.057 174.619 174.700 -0.040 0.000 0.994 318 T CA -0.193 61.874 62.100 -0.055 0.000 0.951 318 T CB 1.296 70.113 68.868 -0.085 0.000 0.933 318 T HN 0.606 nan 8.240 nan 0.000 0.447 319 S N 4.096 119.780 115.700 -0.027 0.000 2.404 319 S HA 0.506 4.876 4.470 -0.166 0.000 0.309 319 S C -0.033 174.552 174.600 -0.024 0.000 1.076 319 S CA -0.748 57.440 58.200 -0.019 0.000 1.095 319 S CB -0.370 62.825 63.200 -0.007 0.000 0.972 319 S HN 0.543 nan 8.310 nan 0.000 0.484 320 I N 4.335 124.889 120.570 -0.027 0.000 2.336 320 I HA 0.385 4.455 4.170 -0.166 0.000 0.292 320 I C 1.109 177.209 176.117 -0.028 0.000 0.991 320 I CA -0.770 60.514 61.300 -0.027 0.000 1.227 320 I CB 1.430 39.414 38.000 -0.026 0.000 1.366 320 I HN 0.637 nan 8.210 nan 0.000 0.466 321 G N 3.764 112.547 108.800 -0.029 0.000 2.390 321 G HA2 0.532 4.392 3.960 -0.166 0.000 0.270 321 G HA3 0.532 4.392 3.960 -0.166 0.000 0.270 321 G C 0.078 174.955 174.900 -0.038 0.000 1.211 321 G CA 0.163 45.244 45.100 -0.032 0.000 0.842 321 G HN 0.808 nan 8.290 nan 0.000 0.519 322 A N 2.009 124.803 122.820 -0.043 0.000 2.085 322 A HA 0.968 5.189 4.320 -0.166 0.000 0.202 322 A C 0.590 178.148 177.584 -0.043 0.000 2.124 322 A CA 0.731 52.738 52.037 -0.050 0.000 1.584 322 A CB 0.141 19.107 19.000 -0.057 0.000 1.136 322 A HN 2.079 nan 8.150 nan 0.000 0.493 323 A N -0.842 121.952 122.820 -0.044 0.000 2.589 323 A HA 0.699 4.919 4.320 -0.166 0.000 0.296 323 A C -3.201 174.358 177.584 -0.042 0.000 1.062 323 A CA -1.277 50.743 52.037 -0.028 0.000 0.686 323 A CB 0.459 19.455 19.000 -0.006 0.000 1.282 323 A HN 0.195 nan 8.150 nan 0.000 0.404 324 P HA 0.425 nan 4.420 nan 0.000 0.268 324 P C -0.487 176.798 177.300 -0.026 0.000 1.208 324 P CA 0.708 63.709 63.100 -0.166 0.000 0.777 324 P CB -0.124 31.477 31.700 -0.165 0.000 0.875 325 F N -2.071 117.854 119.950 -0.042 0.000 3.028 325 F HA -0.185 4.242 4.527 -0.167 0.000 0.306 325 F C 0.181 175.982 175.800 0.000 0.000 0.896 325 F CA 0.027 58.009 58.000 -0.031 0.000 1.184 325 F CB -2.358 36.622 39.000 -0.033 0.000 1.213 325 F HN 0.184 nan 8.300 nan 0.000 0.629 326 L N 1.097 122.364 121.223 0.073 0.000 2.499 326 L HA 0.085 4.325 4.340 -0.166 0.000 0.273 326 L C 1.473 178.435 176.870 0.153 0.000 1.195 326 L CA 0.607 55.488 54.840 0.068 0.000 0.882 326 L CB 0.525 42.586 42.059 0.004 0.000 1.133 326 L HN 0.442 nan 8.230 nan 0.000 0.483 327 H N 1.605 120.684 119.070 0.016 0.000 5.214 327 H HA 0.178 4.634 4.556 -0.166 0.000 0.090 327 H C -0.726 174.611 175.328 0.015 0.000 1.307 327 H CA -0.211 55.857 56.048 0.034 0.000 0.450 327 H CB 0.959 30.739 29.762 0.031 0.000 1.651 327 H HN 0.753 nan 8.280 nan 0.000 0.136 328 D N 0.166 120.521 120.400 -0.075 0.000 2.326 328 D HA 0.509 5.050 4.640 -0.166 0.000 0.251 328 D C 0.286 176.545 176.300 -0.070 0.000 1.023 328 D CA -0.460 53.477 54.000 -0.106 0.000 0.966 328 D CB 2.433 43.155 40.800 -0.129 0.000 1.156 328 D HN 0.695 nan 8.370 nan 0.000 0.494 329 G N -2.251 106.543 108.800 -0.010 0.000 2.430 329 G HA2 0.633 4.494 3.960 -0.166 0.000 0.300 329 G HA3 0.633 4.494 3.960 -0.166 0.000 0.300 329 G C -1.146 173.839 174.900 0.142 0.000 1.330 329 G CA -0.343 44.713 45.100 -0.074 0.000 0.813 329 G HN 0.863 nan 8.290 nan 0.000 0.487 330 G N -2.037 106.852 108.800 0.148 0.000 2.559 330 G HA2 0.529 4.389 3.960 -0.166 0.000 0.291 330 G HA3 0.529 4.389 3.960 -0.166 0.000 0.291 330 G C -1.402 173.760 174.900 0.437 0.000 1.424 330 G CA -0.902 44.392 45.100 0.322 0.000 0.786 330 G HN 0.630 nan 8.290 nan 0.000 0.485 331 W N 0.998 122.683 121.300 0.641 0.000 2.126 331 W HA 0.353 4.912 4.660 -0.169 0.000 0.346 331 W C 1.100 177.876 176.519 0.428 0.000 1.279 331 W CA -0.383 57.212 57.345 0.417 0.000 1.259 331 W CB 0.779 30.366 29.460 0.211 0.000 1.133 331 W HN 0.643 nan 8.180 nan 0.000 0.592 332 D N -0.496 120.290 120.400 0.644 0.000 2.440 332 D HA -0.009 4.531 4.640 -0.166 0.000 0.269 332 D C 1.340 177.902 176.300 0.436 0.000 1.249 332 D CA 0.258 54.557 54.000 0.499 0.000 1.055 332 D CB 0.236 41.312 40.800 0.460 0.000 1.104 332 D HN 0.385 nan 8.370 nan 0.000 0.561 333 S N -0.739 115.138 115.700 0.296 0.000 2.399 333 S HA -0.196 4.175 4.470 -0.166 0.000 0.231 333 S C 1.886 176.487 174.600 0.001 0.000 1.022 333 S CA 1.328 59.613 58.200 0.142 0.000 0.983 333 S CB -0.780 62.473 63.200 0.089 0.000 0.803 333 S HN 0.603 nan 8.310 nan 0.000 0.480 334 S N 0.409 116.144 115.700 0.058 0.000 2.593 334 S HA 0.089 4.460 4.470 -0.166 0.000 0.217 334 S C 0.367 174.869 174.600 -0.162 0.000 0.966 334 S CA 0.078 58.238 58.200 -0.067 0.000 0.914 334 S CB -1.148 62.073 63.200 0.034 0.000 0.776 334 S HN 0.735 nan 8.310 nan 0.000 0.523 335 H N 0.159 119.085 119.070 -0.240 0.000 2.770 335 H HA -0.114 4.342 4.556 -0.167 0.000 0.309 335 H C 1.245 176.009 175.328 -0.940 0.000 1.206 335 H CA 0.588 56.182 56.048 -0.756 0.000 1.147 335 H CB -0.734 28.460 29.762 -0.946 0.000 1.422 335 H HN 0.335 nan 8.280 nan 0.000 0.420 336 R N -0.004 120.285 120.500 -0.351 0.000 2.470 336 R HA 0.083 4.323 4.340 -0.166 0.000 0.210 336 R C -0.629 175.551 176.300 -0.199 0.000 0.873 336 R CA 0.546 56.401 56.100 -0.408 0.000 1.015 336 R CB 0.900 30.917 30.300 -0.471 0.000 1.348 336 R HN 0.168 nan 8.270 nan 0.000 0.650 337 Y N 0.220 120.735 120.300 0.359 0.000 2.334 337 Y HA 0.288 4.744 4.550 -0.156 0.000 0.336 337 Y C -0.523 175.664 175.900 0.478 0.000 0.960 337 Y CA -1.157 57.153 58.100 0.351 0.000 1.164 337 Y CB 0.966 39.555 38.460 0.214 0.000 1.155 337 Y HN -0.115 nan 8.280 nan 0.000 0.478 338 F N 5.791 125.924 119.950 0.305 0.000 2.434 338 F HA 0.346 4.773 4.527 -0.166 0.000 0.358 338 F C -0.551 175.131 175.800 -0.196 0.000 1.136 338 F CA -1.458 56.508 58.000 -0.056 0.000 1.157 338 F CB 0.362 39.211 39.000 -0.251 0.000 1.167 338 F HN 0.318 nan 8.300 nan 0.000 0.539 339 M N 6.317 125.569 119.600 -0.579 0.000 2.151 339 M HA 0.171 4.552 4.480 -0.166 0.000 0.349 339 M C 0.125 175.779 176.300 -1.077 0.000 1.284 339 M CA 0.032 54.733 55.300 -0.998 0.000 1.173 339 M CB 0.075 31.611 32.600 -1.773 0.000 1.469 339 M HN 0.568 nan 8.290 nan 0.000 0.439 340 T N 2.032 116.020 114.554 -0.942 0.000 2.885 340 T HA 0.805 5.055 4.350 -0.166 0.000 0.285 340 T C -0.791 173.716 174.700 -0.323 0.000 1.019 340 T CA -0.552 61.109 62.100 -0.731 0.000 1.010 340 T CB 1.491 69.770 68.868 -0.982 0.000 1.022 340 T HN 0.711 nan 8.240 nan 0.000 0.466 341 A N 2.416 125.148 122.820 -0.146 0.000 2.290 341 A HA 0.750 4.971 4.320 -0.166 0.000 0.310 341 A C 0.342 177.930 177.584 0.008 0.000 1.202 341 A CA -0.534 51.487 52.037 -0.027 0.000 0.837 341 A CB 0.478 19.493 19.000 0.024 0.000 1.139 341 A HN 1.128 nan 8.150 nan 0.000 0.509 342 A N 3.341 126.176 122.820 0.025 0.000 2.969 342 A HA 0.396 4.617 4.320 -0.166 0.000 0.328 342 A C 1.048 178.688 177.584 0.093 0.000 1.355 342 A CA -0.311 51.769 52.037 0.071 0.000 1.018 342 A CB -0.809 18.218 19.000 0.046 0.000 1.159 342 A HN 1.032 nan 8.150 nan 0.000 0.505 343 N N 2.006 120.757 118.700 0.085 0.000 2.049 343 N HA -0.323 4.317 4.740 -0.166 0.000 0.198 343 N C 0.758 176.274 175.510 0.009 0.000 1.030 343 N CA 2.663 55.735 53.050 0.037 0.000 0.870 343 N CB -0.797 37.678 38.487 -0.020 0.000 1.045 343 N HN 0.709 nan 8.380 nan 0.000 0.434 344 N N -1.177 117.508 118.700 -0.025 0.000 2.494 344 N HA 0.099 4.739 4.740 -0.166 0.000 0.182 344 N C 0.510 176.027 175.510 0.012 0.000 1.076 344 N CA 0.530 53.504 53.050 -0.126 0.000 0.908 344 N CB 0.089 38.254 38.487 -0.537 0.000 0.967 344 N HN 0.200 nan 8.380 nan 0.000 0.449 345 S N 0.504 116.265 115.700 0.102 0.000 2.548 345 S HA 0.067 4.437 4.470 -0.166 0.000 0.215 345 S C 0.134 174.774 174.600 0.067 0.000 0.976 345 S CA -0.231 58.030 58.200 0.101 0.000 0.908 345 S CB 0.141 63.412 63.200 0.119 0.000 0.781 345 S HN 0.304 nan 8.310 nan 0.000 0.519 346 N N 1.579 120.318 118.700 0.064 0.000 2.735 346 N HA -0.142 4.499 4.740 -0.166 0.000 0.248 346 N C -0.634 174.925 175.510 0.081 0.000 1.083 346 N CA 1.102 54.197 53.050 0.075 0.000 0.703 346 N CB -1.066 37.456 38.487 0.059 0.000 1.005 346 N HN 0.524 nan 8.380 nan 0.000 0.550 347 K N -0.684 119.759 120.400 0.072 0.000 2.444 347 K HA 0.704 4.924 4.320 -0.166 0.000 0.252 347 K C -0.608 176.018 176.600 0.044 0.000 0.993 347 K CA -0.788 55.533 56.287 0.057 0.000 0.847 347 K CB 2.609 35.129 32.500 0.033 0.000 1.340 347 K HN -0.144 nan 8.250 nan 0.000 0.446 348 V N 1.581 121.512 119.914 0.029 0.000 2.407 348 V HA 0.429 4.449 4.120 -0.166 0.000 0.291 348 V C -0.630 175.400 176.094 -0.106 0.000 1.018 348 V CA -0.794 61.494 62.300 -0.020 0.000 0.842 348 V CB 1.417 33.284 31.823 0.074 0.000 0.996 348 V HN 0.914 nan 8.190 nan 0.000 0.426 349 A N 4.988 127.699 122.820 -0.182 0.000 2.310 349 A HA 0.798 5.019 4.320 -0.166 0.000 0.299 349 A C -0.506 176.879 177.584 -0.333 0.000 1.147 349 A CA -0.410 51.496 52.037 -0.218 0.000 0.818 349 A CB 1.094 19.985 19.000 -0.180 0.000 1.096 349 A HN 0.708 nan 8.150 nan 0.000 0.495 350 V N 3.535 123.237 119.914 -0.354 0.000 2.378 350 V HA 0.323 4.343 4.120 -0.166 0.000 0.288 350 V C -0.738 175.180 176.094 -0.293 0.000 1.016 350 V CA -0.182 61.840 62.300 -0.463 0.000 0.840 350 V CB 0.943 32.220 31.823 -0.910 0.000 0.994 350 V HN 0.712 nan 8.190 nan 0.000 0.431 351 I N 3.898 124.402 120.570 -0.109 0.000 2.330 351 I HA 0.347 4.418 4.170 -0.166 0.000 0.289 351 I C 0.103 176.314 176.117 0.156 0.000 1.001 351 I CA -0.063 61.261 61.300 0.039 0.000 1.193 351 I CB 1.457 39.538 38.000 0.135 0.000 1.345 351 I HN 0.534 nan 8.210 nan 0.000 0.461 352 D N 4.222 124.699 120.400 0.127 0.000 2.344 352 D HA 0.050 4.590 4.640 -0.166 0.000 0.253 352 D C 1.149 177.483 176.300 0.056 0.000 1.255 352 D CA 0.181 54.247 54.000 0.110 0.000 0.894 352 D CB 1.020 41.913 40.800 0.155 0.000 1.067 352 D HN 0.562 nan 8.370 nan 0.000 0.492 353 S N 3.254 118.989 115.700 0.058 0.000 2.489 353 S HA -0.091 4.280 4.470 -0.166 0.000 0.228 353 S C 1.587 176.250 174.600 0.105 0.000 0.995 353 S CA 0.425 58.698 58.200 0.120 0.000 0.934 353 S CB 0.249 63.606 63.200 0.263 0.000 0.771 353 S HN 0.485 nan 8.310 nan 0.000 0.522 354 K N 1.141 121.545 120.400 0.007 0.000 2.063 354 K HA 0.033 4.254 4.320 -0.166 0.000 0.204 354 K C 0.821 177.516 176.600 0.158 0.000 1.039 354 K CA 1.276 57.596 56.287 0.054 0.000 0.957 354 K CB -0.055 32.407 32.500 -0.064 0.000 0.764 354 K HN 0.162 nan 8.250 nan 0.000 0.447 355 D N 0.838 121.279 120.400 0.069 0.000 2.349 355 D HA 0.014 4.554 4.640 -0.166 0.000 0.224 355 D C -0.453 175.856 176.300 0.015 0.000 1.029 355 D CA 0.281 54.315 54.000 0.056 0.000 0.879 355 D CB 0.155 40.995 40.800 0.066 0.000 0.906 355 D HN 0.182 nan 8.370 nan 0.000 0.528 356 R N 0.528 121.033 120.500 0.009 0.000 3.205 356 R HA -0.227 4.013 4.340 -0.166 0.000 0.249 356 R C -0.073 176.211 176.300 -0.026 0.000 0.937 356 R CA 0.560 56.639 56.100 -0.035 0.000 0.641 356 R CB -1.874 28.346 30.300 -0.134 0.000 1.114 356 R HN 0.400 nan 8.270 nan 0.000 0.451 357 R N -1.070 119.431 120.500 0.002 0.000 2.752 357 R HA 0.540 4.780 4.340 -0.166 0.000 0.271 357 R C -1.270 175.023 176.300 -0.012 0.000 1.026 357 R CA -1.316 54.781 56.100 -0.005 0.000 0.901 357 R CB 0.809 31.111 30.300 0.004 0.000 1.243 357 R HN 0.002 nan 8.270 nan 0.000 0.463 358 L N 1.570 122.772 121.223 -0.035 0.000 2.278 358 L HA 0.310 4.551 4.340 -0.166 0.000 0.287 358 L C 0.267 177.074 176.870 -0.104 0.000 1.072 358 L CA 0.481 55.276 54.840 -0.075 0.000 0.819 358 L CB 1.532 43.550 42.059 -0.069 0.000 1.176 358 L HN 0.815 nan 8.230 nan 0.000 0.435 359 S N 3.586 119.163 115.700 -0.206 0.000 2.425 359 S HA 0.547 4.917 4.470 -0.166 0.000 0.225 359 S C 0.501 174.890 174.600 -0.352 0.000 1.024 359 S CA 0.530 58.545 58.200 -0.308 0.000 0.951 359 S CB -0.067 62.766 63.200 -0.612 0.000 0.796 359 S HN 0.913 nan 8.310 nan 0.000 0.498 360 A N -0.059 122.541 122.820 -0.367 0.000 2.490 360 A HA 0.664 4.885 4.320 -0.166 0.000 0.292 360 A C -2.221 175.265 177.584 -0.163 0.000 1.047 360 A CA -0.763 51.148 52.037 -0.210 0.000 0.632 360 A CB 0.364 19.275 19.000 -0.148 0.000 1.323 360 A HN 0.155 nan 8.150 nan 0.000 0.448 361 L N 1.265 122.445 121.223 -0.071 0.000 2.471 361 L HA 0.448 4.689 4.340 -0.166 0.000 0.263 361 L C -1.038 175.833 176.870 0.002 0.000 0.985 361 L CA -0.760 54.052 54.840 -0.046 0.000 0.868 361 L CB 1.692 43.733 42.059 -0.029 0.000 1.203 361 L HN 0.520 nan 8.230 nan 0.000 0.429 362 V N 1.223 121.147 119.914 0.017 0.000 2.461 362 V HA 0.221 4.242 4.120 -0.166 0.000 0.275 362 V C 0.078 176.211 176.094 0.065 0.000 1.047 362 V CA -0.681 61.657 62.300 0.064 0.000 0.955 362 V CB 1.387 33.273 31.823 0.105 0.000 0.988 362 V HN 0.511 nan 8.190 nan 0.000 0.471 363 D N 3.353 123.791 120.400 0.062 0.000 2.351 363 D HA 0.414 4.955 4.640 -0.166 0.000 0.251 363 D C 0.314 176.662 176.300 0.080 0.000 1.137 363 D CA 0.212 54.248 54.000 0.061 0.000 0.879 363 D CB 1.937 42.763 40.800 0.044 0.000 1.181 363 D HN 0.488 nan 8.370 nan 0.000 0.448 364 V N 0.201 120.177 119.914 0.104 0.000 4.665 364 V HA 0.875 4.895 4.120 -0.166 0.000 0.293 364 V C 0.744 176.890 176.094 0.086 0.000 1.444 364 V CA -0.602 61.788 62.300 0.150 0.000 0.868 364 V CB 0.453 32.446 31.823 0.283 0.000 1.311 364 V HN 0.457 nan 8.190 nan 0.000 0.455 365 G N -0.727 108.103 108.800 0.050 0.000 2.531 365 G HA2 0.487 4.348 3.960 -0.166 0.000 0.281 365 G HA3 0.487 4.348 3.960 -0.166 0.000 0.281 365 G C -0.707 174.198 174.900 0.007 0.000 1.382 365 G CA -0.993 43.969 45.100 -0.231 0.000 1.045 365 G HN 0.749 nan 8.290 nan 0.000 0.533 366 K N 0.970 121.346 120.400 -0.040 0.000 2.349 366 K HA 0.375 4.595 4.320 -0.166 0.000 0.288 366 K C -0.149 176.542 176.600 0.151 0.000 1.058 366 K CA 0.411 56.727 56.287 0.049 0.000 0.953 366 K CB 0.461 32.961 32.500 0.000 0.000 0.997 366 K HN 0.479 nan 8.250 nan 0.000 0.477 367 T N 3.245 117.869 114.554 0.117 0.000 3.247 367 T HA -0.099 4.151 4.350 -0.166 0.000 0.434 367 T C -2.318 172.455 174.700 0.122 0.000 0.770 367 T CA -0.426 61.725 62.100 0.085 0.000 2.236 367 T CB -1.481 67.399 68.868 0.020 0.000 1.678 367 T HN 0.513 nan 8.240 nan 0.000 0.645 368 P HA 0.123 nan 4.420 nan 0.000 0.271 368 P C -0.323 176.949 177.300 -0.048 0.000 1.220 368 P CA 0.195 63.227 63.100 -0.113 0.000 0.768 368 P CB 0.595 32.259 31.700 -0.061 0.000 0.848 369 H N 5.937 124.892 119.070 -0.191 0.000 2.917 369 H HA 0.228 4.684 4.556 -0.165 0.000 0.279 369 H C -2.147 173.086 175.328 -0.158 0.000 1.211 369 H CA -1.921 54.053 56.048 -0.122 0.000 1.534 369 H CB 1.813 31.492 29.762 -0.138 0.000 1.581 369 H HN 0.241 nan 8.280 nan 0.000 0.510 370 P HA 0.102 nan 4.420 nan 0.000 0.228 370 P C 0.992 178.300 177.300 0.014 0.000 1.166 370 P CA 1.531 64.581 63.100 -0.082 0.000 0.812 370 P CB 1.538 33.280 31.700 0.070 0.000 0.857 371 G N 1.531 110.309 108.800 -0.037 0.000 2.559 371 G HA2 -0.331 3.530 3.960 -0.166 0.000 0.282 371 G HA3 -0.331 3.530 3.960 -0.166 0.000 0.282 371 G C 1.040 176.021 174.900 0.135 0.000 1.177 371 G CA 0.362 45.601 45.100 0.232 0.000 0.960 371 G HN 0.289 nan 8.290 nan 0.000 0.540 372 R N 1.481 122.017 120.500 0.060 0.000 2.334 372 R HA 0.467 4.707 4.340 -0.166 0.000 0.212 372 R C 1.244 177.539 176.300 -0.009 0.000 0.897 372 R CA 1.172 57.165 56.100 -0.178 0.000 1.056 372 R CB 0.359 30.215 30.300 -0.739 0.000 1.046 372 R HN 2.077 nan 8.270 nan 0.000 0.513 373 G N 0.403 109.237 108.800 0.057 0.000 2.757 373 G HA2 -0.034 3.827 3.960 -0.166 0.000 0.638 373 G HA3 -0.034 3.827 3.960 -0.166 0.000 0.638 373 G C -1.115 173.790 174.900 0.008 0.000 1.344 373 G CA -0.528 44.520 45.100 -0.088 0.000 0.855 373 G HN 0.329 nan 8.290 nan 0.000 0.537 374 A N 0.534 123.242 122.820 -0.186 0.000 2.353 374 A HA 0.767 4.988 4.320 -0.166 0.000 0.299 374 A C -0.289 177.403 177.584 0.180 0.000 1.089 374 A CA -0.619 51.492 52.037 0.124 0.000 0.736 374 A CB 1.100 20.196 19.000 0.160 0.000 1.195 374 A HN 0.801 nan 8.150 nan 0.000 0.447 375 N N 1.929 120.831 118.700 0.336 0.000 2.400 375 N HA 0.778 5.419 4.740 -0.166 0.000 0.288 375 N C -1.092 174.617 175.510 0.332 0.000 1.024 375 N CA 0.125 53.349 53.050 0.291 0.000 0.894 375 N CB 1.762 40.440 38.487 0.318 0.000 1.173 375 N HN 0.667 nan 8.380 nan 0.000 0.487 376 F N -1.874 118.142 119.950 0.109 0.000 2.713 376 F HA 0.505 4.938 4.527 -0.158 0.000 0.311 376 F C -1.291 174.550 175.800 0.069 0.000 1.141 376 F CA -1.202 56.841 58.000 0.072 0.000 0.939 376 F CB 0.668 39.701 39.000 0.055 0.000 1.325 376 F HN -0.017 nan 8.300 nan 0.000 0.453 377 V N 2.701 122.727 119.914 0.187 0.000 2.385 377 V HA 0.186 4.206 4.120 -0.166 0.000 0.269 377 V C 0.025 176.226 176.094 0.179 0.000 1.043 377 V CA -0.339 62.007 62.300 0.077 0.000 0.906 377 V CB 0.306 32.173 31.823 0.073 0.000 0.995 377 V HN 0.813 nan 8.190 nan 0.000 0.467 378 H N 9.087 128.156 119.070 -0.002 0.000 2.722 378 H HA 0.185 4.644 4.556 -0.161 0.000 0.328 378 H C -1.437 173.910 175.328 0.031 0.000 1.067 378 H CA -1.733 54.373 56.048 0.098 0.000 1.447 378 H CB 2.102 31.893 29.762 0.048 0.000 1.469 378 H HN 0.386 nan 8.280 nan 0.000 0.544 379 P HA -0.160 nan 4.420 nan 0.000 0.219 379 P C 1.072 178.424 177.300 0.088 0.000 1.146 379 P CA 1.416 64.535 63.100 0.032 0.000 0.808 379 P CB 0.679 32.348 31.700 -0.051 0.000 0.779 380 K N -1.025 119.486 120.400 0.185 0.000 2.216 380 K HA 0.007 4.227 4.320 -0.166 0.000 0.207 380 K C 1.982 178.467 176.600 -0.191 0.000 1.041 380 K CA 0.301 56.517 56.287 -0.118 0.000 0.966 380 K CB -0.101 32.104 32.500 -0.492 0.000 0.955 380 K HN -0.097 nan 8.250 nan 0.000 0.468 381 Y N 1.172 121.344 120.300 -0.213 0.000 2.578 381 Y HA 0.177 4.618 4.550 -0.181 0.000 0.297 381 Y C 1.224 176.920 175.900 -0.340 0.000 1.176 381 Y CA 0.551 58.333 58.100 -0.531 0.000 1.315 381 Y CB -0.390 37.526 38.460 -0.906 0.000 1.031 381 Y HN 0.449 nan 8.280 nan 0.000 0.524 382 G N 0.085 108.785 108.800 -0.167 0.000 2.593 382 G HA2 -0.249 3.611 3.960 -0.166 0.000 0.237 382 G HA3 -0.249 3.611 3.960 -0.166 0.000 0.237 382 G C -2.721 172.007 174.900 -0.287 0.000 1.312 382 G CA -1.104 43.690 45.100 -0.509 0.000 0.896 382 G HN 0.068 nan 8.290 nan 0.000 0.574 383 P HA 0.403 nan 4.420 nan 0.000 0.266 383 P C 0.271 177.473 177.300 -0.163 0.000 1.215 383 P CA 0.456 63.462 63.100 -0.156 0.000 0.763 383 P CB 0.916 32.567 31.700 -0.081 0.000 0.806 384 V N 1.222 121.002 119.914 -0.224 0.000 3.113 384 V HA 0.747 4.768 4.120 -0.166 0.000 0.316 384 V C -1.422 174.636 176.094 -0.061 0.000 1.125 384 V CA -1.249 60.930 62.300 -0.202 0.000 1.026 384 V CB 2.407 34.014 31.823 -0.359 0.000 1.080 384 V HN 0.527 nan 8.190 nan 0.000 0.444 385 W N 1.770 123.002 121.300 -0.114 0.000 2.839 385 W HA 0.788 5.346 4.660 -0.170 0.000 0.334 385 W C -0.311 176.225 176.519 0.028 0.000 1.064 385 W CA 0.036 57.394 57.345 0.023 0.000 1.236 385 W CB 2.110 31.644 29.460 0.124 0.000 1.405 385 W HN 1.015 nan 8.180 nan 0.000 0.478 386 S N 3.332 118.705 115.700 -0.544 0.000 2.607 386 S HA 0.878 5.249 4.470 -0.166 0.000 0.303 386 S C -0.769 173.287 174.600 -0.907 0.000 1.086 386 S CA -0.787 57.118 58.200 -0.491 0.000 0.995 386 S CB 2.081 65.230 63.200 -0.085 0.000 1.084 386 S HN 0.559 nan 8.310 nan 0.000 0.507 387 T N 0.487 114.731 114.554 -0.516 0.000 2.982 387 T HA 0.640 4.890 4.350 -0.166 0.000 0.321 387 T C -0.581 173.964 174.700 -0.259 0.000 1.229 387 T CA -0.401 61.425 62.100 -0.457 0.000 1.044 387 T CB 1.296 69.894 68.868 -0.450 0.000 1.184 387 T HN 1.108 nan 8.240 nan 0.000 0.477 388 S N 2.855 118.421 115.700 -0.224 0.000 2.758 388 S HA 0.842 5.212 4.470 -0.166 0.000 0.292 388 S C -0.833 173.579 174.600 -0.314 0.000 1.131 388 S CA -0.584 57.559 58.200 -0.095 0.000 0.997 388 S CB 0.870 64.076 63.200 0.010 0.000 1.111 388 S HN 0.840 nan 8.310 nan 0.000 0.552 389 H N -1.184 117.899 119.070 0.022 0.000 2.865 389 H HA 0.544 4.999 4.556 -0.167 0.000 0.372 389 H C 0.187 175.529 175.328 0.023 0.000 1.173 389 H CA -0.839 55.228 56.048 0.032 0.000 1.147 389 H CB 1.240 31.016 29.762 0.023 0.000 1.805 389 H HN 0.408 nan 8.280 nan 0.000 0.553 390 L N 0.174 121.477 121.223 0.133 0.000 2.298 390 L HA 0.172 4.413 4.340 -0.166 0.000 0.209 390 L C 2.205 179.111 176.870 0.059 0.000 1.084 390 L CA 1.018 55.897 54.840 0.064 0.000 0.816 390 L CB 0.063 42.131 42.059 0.015 0.000 0.967 390 L HN 0.877 nan 8.230 nan 0.000 0.460 391 G N -0.296 108.549 108.800 0.076 0.000 2.551 391 G HA2 -0.065 3.795 3.960 -0.166 0.000 0.216 391 G HA3 -0.065 3.795 3.960 -0.166 0.000 0.216 391 G C -0.047 174.868 174.900 0.024 0.000 1.137 391 G CA 0.631 45.752 45.100 0.035 0.000 0.798 391 G HN 0.500 nan 8.290 nan 0.000 0.536 392 D N -3.535 116.890 120.400 0.042 0.000 2.664 392 D HA 0.432 4.973 4.640 -0.166 0.000 0.292 392 D C 0.868 177.189 176.300 0.035 0.000 1.214 392 D CA -0.144 53.860 54.000 0.005 0.000 0.932 392 D CB 0.635 41.399 40.800 -0.061 0.000 1.420 392 D HN -0.101 nan 8.370 nan 0.000 0.471 393 G N -1.018 107.795 108.800 0.021 0.000 3.042 393 G HA2 0.216 4.077 3.960 -0.166 0.000 0.212 393 G HA3 0.216 4.077 3.960 -0.166 0.000 0.212 393 G C 0.434 175.372 174.900 0.063 0.000 1.166 393 G CA 0.362 45.492 45.100 0.049 0.000 0.767 393 G HN 0.651 nan 8.290 nan 0.000 0.546 394 S N -0.187 115.516 115.700 0.005 0.000 2.592 394 S HA 0.608 4.978 4.470 -0.166 0.000 0.271 394 S C -0.363 174.317 174.600 0.135 0.000 1.326 394 S CA -0.436 57.761 58.200 -0.005 0.000 1.024 394 S CB 1.517 64.626 63.200 -0.151 0.000 0.921 394 S HN 0.057 nan 8.310 nan 0.000 0.527 395 I N 1.953 122.584 120.570 0.103 0.000 2.439 395 I HA 0.267 4.338 4.170 -0.166 0.000 0.285 395 I C -0.370 175.802 176.117 0.092 0.000 1.021 395 I CA -0.327 61.038 61.300 0.108 0.000 1.091 395 I CB 2.163 40.128 38.000 -0.059 0.000 1.242 395 I HN 0.597 nan 8.210 nan 0.000 0.439 396 S N 6.934 122.734 115.700 0.167 0.000 2.499 396 S HA 0.594 4.965 4.470 -0.166 0.000 0.279 396 S C -0.290 174.336 174.600 0.043 0.000 1.219 396 S CA -0.565 57.703 58.200 0.113 0.000 1.062 396 S CB 0.780 64.097 63.200 0.196 0.000 0.978 396 S HN 0.344 nan 8.310 nan 0.000 0.489 397 L N 4.322 125.557 121.223 0.019 0.000 2.287 397 L HA 0.570 4.810 4.340 -0.166 0.000 0.287 397 L C -0.739 176.117 176.870 -0.024 0.000 1.022 397 L CA -0.387 54.447 54.840 -0.010 0.000 0.814 397 L CB 0.802 42.855 42.059 -0.009 0.000 1.217 397 L HN 0.504 nan 8.230 nan 0.000 0.420 398 I N 2.338 122.950 120.570 0.069 0.000 2.406 398 I HA 0.359 4.429 4.170 -0.166 0.000 0.290 398 I C 0.837 176.987 176.117 0.055 0.000 0.999 398 I CA -0.508 60.859 61.300 0.112 0.000 1.124 398 I CB 1.923 40.108 38.000 0.308 0.000 1.289 398 I HN 0.608 nan 8.210 nan 0.000 0.441 399 G N 2.783 111.546 108.800 -0.061 0.000 2.365 399 G HA2 0.311 4.172 3.960 -0.166 0.000 0.249 399 G HA3 0.311 4.172 3.960 -0.166 0.000 0.249 399 G C 0.608 175.347 174.900 -0.269 0.000 1.288 399 G CA -0.111 44.900 45.100 -0.149 0.000 0.887 399 G HN 0.749 nan 8.290 nan 0.000 0.524 400 T N -1.045 113.361 114.554 -0.247 0.000 3.252 400 T HA 0.222 4.473 4.350 -0.166 0.000 0.286 400 T C -0.138 174.350 174.700 -0.353 0.000 1.013 400 T CA -0.407 61.497 62.100 -0.326 0.000 0.914 400 T CB 0.561 69.489 68.868 0.099 0.000 1.131 400 T HN 0.372 nan 8.240 nan 0.000 0.529 401 D N 1.543 121.729 120.400 -0.357 0.000 2.438 401 D HA 0.416 4.957 4.640 -0.166 0.000 0.257 401 D C -2.123 174.062 176.300 -0.191 0.000 1.148 401 D CA -2.417 51.491 54.000 -0.153 0.000 0.902 401 D CB 2.103 42.911 40.800 0.014 0.000 1.062 401 D HN -0.046 nan 8.370 nan 0.000 0.518 402 P HA -0.037 nan 4.420 nan 0.000 0.222 402 P C 1.218 178.492 177.300 -0.042 0.000 1.153 402 P CA 0.670 63.671 63.100 -0.164 0.000 0.798 402 P CB 0.499 32.173 31.700 -0.044 0.000 0.796 403 K N 0.020 120.428 120.400 0.014 0.000 1.967 403 K HA -0.089 4.132 4.320 -0.166 0.000 0.212 403 K C 1.519 178.112 176.600 -0.012 0.000 1.044 403 K CA 1.540 57.839 56.287 0.021 0.000 0.942 403 K CB -0.303 32.226 32.500 0.050 0.000 0.726 403 K HN -0.036 nan 8.250 nan 0.000 0.440 404 N N -0.151 118.556 118.700 0.012 0.000 2.422 404 N HA -0.029 4.611 4.740 -0.166 0.000 0.181 404 N C -0.189 175.132 175.510 -0.315 0.000 1.080 404 N CA 0.685 53.681 53.050 -0.090 0.000 0.893 404 N CB 0.421 38.892 38.487 -0.027 0.000 0.973 404 N HN 0.308 nan 8.380 nan 0.000 0.456 405 H N -0.685 118.355 119.070 -0.049 0.000 2.616 405 H HA 0.204 4.662 4.556 -0.164 0.000 0.229 405 H C -1.709 173.532 175.328 -0.145 0.000 1.418 405 H CA -1.159 54.858 56.048 -0.053 0.000 1.248 405 H CB 1.094 30.900 29.762 0.073 0.000 1.822 405 H HN 0.061 nan 8.280 nan 0.000 0.522 406 P HA -0.209 nan 4.420 nan 0.000 0.222 406 P C 1.329 178.520 177.300 -0.181 0.000 1.147 406 P CA 1.027 64.038 63.100 -0.148 0.000 0.790 406 P CB 0.572 32.206 31.700 -0.111 0.000 0.780 407 Q N -0.979 118.661 119.800 -0.267 0.000 2.369 407 Q HA -0.132 4.109 4.340 -0.166 0.000 0.206 407 Q C 0.940 176.744 176.000 -0.326 0.000 0.963 407 Q CA 1.402 56.993 55.803 -0.353 0.000 0.894 407 Q CB -0.806 27.616 28.738 -0.527 0.000 0.965 407 Q HN 0.291 nan 8.270 nan 0.000 0.475 408 Y N 0.552 120.814 120.300 -0.064 0.000 2.430 408 Y HA 0.495 5.021 4.550 -0.039 0.000 0.248 408 Y C 1.066 176.827 175.900 -0.231 0.000 1.108 408 Y CA -0.939 57.096 58.100 -0.108 0.000 1.264 408 Y CB -0.065 38.369 38.460 -0.043 0.000 1.172 408 Y HN 0.111 nan 8.280 nan 0.000 0.520 409 A N 0.001 122.681 122.820 -0.233 0.000 2.548 409 A HA 0.116 4.337 4.320 -0.166 0.000 0.247 409 A C -0.017 177.223 177.584 -0.573 0.000 1.067 409 A CA 0.028 51.639 52.037 -0.710 0.000 0.757 409 A CB -1.155 17.288 19.000 -0.928 0.000 0.996 409 A HN 0.709 nan 8.150 nan 0.000 0.504 410 W N 0.272 121.544 121.300 -0.047 0.000 4.435 410 W HA -0.216 4.372 4.660 -0.120 0.000 0.351 410 W C 0.263 176.769 176.519 -0.020 0.000 1.319 410 W CA 0.712 58.027 57.345 -0.050 0.000 0.791 410 W CB -1.690 27.728 29.460 -0.070 0.000 2.419 410 W HN 0.670 nan 8.180 nan 0.000 1.406 411 K N 1.008 121.464 120.400 0.093 0.000 2.259 411 K HA 0.331 4.552 4.320 -0.166 0.000 0.252 411 K C 0.254 176.855 176.600 0.002 0.000 0.936 411 K CA -1.261 55.057 56.287 0.052 0.000 0.810 411 K CB 1.588 34.106 32.500 0.030 0.000 1.143 411 K HN -0.182 nan 8.250 nan 0.000 0.427 412 K N 3.625 124.025 120.400 0.001 0.000 2.083 412 K HA 0.033 4.253 4.320 -0.166 0.000 0.246 412 K C 0.731 177.248 176.600 -0.139 0.000 1.160 412 K CA 0.034 56.303 56.287 -0.029 0.000 1.060 412 K CB 0.245 32.752 32.500 0.012 0.000 1.417 412 K HN 0.450 nan 8.250 nan 0.000 0.329 413 V N 2.687 122.436 119.914 -0.275 0.000 2.287 413 V HA -0.172 3.848 4.120 -0.166 0.000 0.248 413 V C 0.837 176.502 176.094 -0.714 0.000 1.053 413 V CA 2.152 64.074 62.300 -0.630 0.000 1.027 413 V CB -0.060 31.245 31.823 -0.862 0.000 0.646 413 V HN 0.829 nan 8.190 nan 0.000 0.447 414 A N -1.447 121.115 122.820 -0.429 0.000 2.588 414 A HA 0.762 4.982 4.320 -0.166 0.000 0.290 414 A C -0.934 176.617 177.584 -0.056 0.000 1.136 414 A CA -0.559 51.362 52.037 -0.194 0.000 0.681 414 A CB 1.764 20.723 19.000 -0.069 0.000 1.282 414 A HN 0.248 nan 8.150 nan 0.000 0.421 415 E N -0.160 120.048 120.200 0.013 0.000 2.314 415 E HA 0.673 4.923 4.350 -0.166 0.000 0.272 415 E C -1.803 174.831 176.600 0.057 0.000 0.884 415 E CA -0.446 55.971 56.400 0.028 0.000 0.753 415 E CB 1.804 31.515 29.700 0.018 0.000 1.213 415 E HN 0.582 nan 8.360 nan 0.000 0.432 416 L N 2.446 123.687 121.223 0.030 0.000 2.333 416 L HA 0.489 4.730 4.340 -0.166 0.000 0.269 416 L C -0.647 176.287 176.870 0.108 0.000 1.010 416 L CA -1.100 53.761 54.840 0.036 0.000 0.818 416 L CB 1.914 43.827 42.059 -0.244 0.000 1.306 416 L HN 0.387 nan 8.230 nan 0.000 0.430 417 Q N 1.253 121.218 119.800 0.275 0.000 2.322 417 Q HA 0.508 4.749 4.340 -0.166 0.000 0.265 417 Q C -0.046 176.228 176.000 0.457 0.000 0.985 417 Q CA -0.339 55.638 55.803 0.291 0.000 0.849 417 Q CB 2.208 31.090 28.738 0.241 0.000 1.274 417 Q HN 0.818 nan 8.270 nan 0.000 0.449 418 G N 0.739 109.686 108.800 0.245 0.000 2.671 418 G HA2 0.161 4.022 3.960 -0.166 0.000 0.275 418 G HA3 0.161 4.022 3.960 -0.166 0.000 0.275 418 G C 0.512 175.336 174.900 -0.126 0.000 1.368 418 G CA -0.238 44.855 45.100 -0.012 0.000 1.044 418 G HN 0.544 nan 8.290 nan 0.000 0.543 419 Q N -0.722 118.884 119.800 -0.324 0.000 2.170 419 Q HA 0.193 4.434 4.340 -0.166 0.000 0.203 419 Q C 1.135 177.135 176.000 -0.001 0.000 0.976 419 Q CA 1.101 56.834 55.803 -0.117 0.000 0.858 419 Q CB 0.031 28.678 28.738 -0.153 0.000 0.907 419 Q HN 0.726 nan 8.270 nan 0.000 0.433 420 G N -1.075 107.723 108.800 -0.003 0.000 2.345 420 G HA2 0.285 4.146 3.960 -0.166 0.000 0.285 420 G HA3 0.285 4.146 3.960 -0.166 0.000 0.285 420 G C -0.798 174.119 174.900 0.028 0.000 1.297 420 G CA -0.713 44.400 45.100 0.021 0.000 0.875 420 G HN 0.227 nan 8.290 nan 0.000 0.506 421 G N -1.719 107.099 108.800 0.031 0.000 2.651 421 G HA2 0.579 4.440 3.960 -0.166 0.000 0.260 421 G HA3 0.579 4.440 3.960 -0.166 0.000 0.260 421 G C 1.315 176.243 174.900 0.048 0.000 1.216 421 G CA 1.281 46.407 45.100 0.042 0.000 0.913 421 G HN 2.433 nan 8.290 nan 0.000 0.535 422 G N -1.726 107.112 108.800 0.063 0.000 2.132 422 G HA2 -0.164 3.697 3.960 -0.166 0.000 0.234 422 G HA3 -0.164 3.697 3.960 -0.166 0.000 0.234 422 G C 0.556 175.502 174.900 0.078 0.000 0.989 422 G CA 0.703 45.863 45.100 0.101 0.000 0.676 422 G HN 1.258 nan 8.290 nan 0.000 0.522 423 S N -1.026 114.699 115.700 0.042 0.000 2.584 423 S HA 0.681 5.051 4.470 -0.166 0.000 0.273 423 S C 1.060 175.609 174.600 -0.084 0.000 1.311 423 S CA -0.054 58.152 58.200 0.010 0.000 1.034 423 S CB 1.279 64.501 63.200 0.037 0.000 0.939 423 S HN 0.497 nan 8.310 nan 0.000 0.513 424 L N 3.263 124.392 121.223 -0.157 0.000 2.663 424 L HA 0.603 4.844 4.340 -0.166 0.000 0.218 424 L C -1.003 175.491 176.870 -0.626 0.000 1.043 424 L CA 0.884 55.402 54.840 -0.537 0.000 0.876 424 L CB 0.153 41.876 42.059 -0.560 0.000 1.263 424 L HN 0.657 nan 8.230 nan 0.000 0.486 425 F N -0.528 119.499 119.950 0.129 0.000 2.556 425 F HA 0.520 4.947 4.527 -0.166 0.000 0.314 425 F C -0.307 175.564 175.800 0.117 0.000 1.106 425 F CA -0.829 57.250 58.000 0.131 0.000 0.911 425 F CB 1.903 40.964 39.000 0.102 0.000 1.190 425 F HN -0.310 nan 8.300 nan 0.000 0.448 426 I N 2.874 123.609 120.570 0.275 0.000 2.530 426 I HA 0.659 4.730 4.170 -0.166 0.000 0.297 426 I C -1.293 174.974 176.117 0.251 0.000 1.011 426 I CA -0.641 60.785 61.300 0.210 0.000 1.107 426 I CB 1.639 39.680 38.000 0.068 0.000 1.285 426 I HN 0.600 nan 8.210 nan 0.000 0.436 427 K N 3.647 124.242 120.400 0.325 0.000 2.546 427 K HA 0.672 4.893 4.320 -0.166 0.000 0.264 427 K C -1.168 175.744 176.600 0.520 0.000 0.937 427 K CA -0.438 56.087 56.287 0.396 0.000 0.833 427 K CB 2.189 34.928 32.500 0.397 0.000 1.378 427 K HN 0.653 nan 8.250 nan 0.000 0.432 428 T N 0.403 115.217 114.554 0.434 0.000 2.711 428 T HA 0.466 4.717 4.350 -0.166 0.000 0.302 428 T C -2.170 172.489 174.700 -0.069 0.000 1.373 428 T CA -0.473 61.810 62.100 0.304 0.000 1.000 428 T CB 0.783 69.788 68.868 0.229 0.000 1.483 428 T HN 0.570 nan 8.240 nan 0.000 0.499 429 H N 0.089 118.958 119.070 -0.334 0.000 3.046 429 H HA 0.367 4.824 4.556 -0.165 0.000 0.361 429 H C -2.384 172.873 175.328 -0.118 0.000 1.235 429 H CA -1.421 54.393 56.048 -0.390 0.000 1.146 429 H CB 2.366 31.580 29.762 -0.915 0.000 1.859 429 H HN 0.325 nan 8.280 nan 0.000 0.548 430 P HA -0.153 nan 4.420 nan 0.000 0.215 430 P C 1.089 178.465 177.300 0.128 0.000 1.157 430 P CA 1.530 64.610 63.100 -0.034 0.000 0.874 430 P CB 0.408 32.028 31.700 -0.134 0.000 0.790 431 K N -0.787 119.802 120.400 0.315 0.000 2.366 431 K HA 0.076 4.297 4.320 -0.166 0.000 0.198 431 K C 1.117 177.823 176.600 0.177 0.000 1.044 431 K CA 0.424 56.843 56.287 0.220 0.000 0.973 431 K CB -0.430 32.195 32.500 0.207 0.000 0.767 431 K HN 0.116 nan 8.250 nan 0.000 0.475 432 S N 0.961 116.784 115.700 0.205 0.000 2.585 432 S HA 0.159 4.530 4.470 -0.166 0.000 0.277 432 S C 0.729 175.397 174.600 0.114 0.000 1.241 432 S CA -0.589 57.741 58.200 0.217 0.000 1.041 432 S CB 1.005 64.422 63.200 0.362 0.000 0.987 432 S HN 0.260 nan 8.310 nan 0.000 0.512 433 S N 2.423 118.131 115.700 0.014 0.000 2.602 433 S HA 0.355 4.726 4.470 -0.166 0.000 0.240 433 S C -0.248 174.159 174.600 -0.323 0.000 0.992 433 S CA -0.436 57.670 58.200 -0.157 0.000 0.971 433 S CB -0.384 62.695 63.200 -0.203 0.000 0.855 433 S HN 0.785 nan 8.310 nan 0.000 0.481 434 H N 0.236 119.355 119.070 0.082 0.000 2.621 434 H HA 0.719 5.176 4.556 -0.165 0.000 0.360 434 H C -1.266 174.065 175.328 0.005 0.000 1.163 434 H CA -0.855 55.184 56.048 -0.014 0.000 1.194 434 H CB 1.778 31.492 29.762 -0.079 0.000 1.649 434 H HN 0.184 nan 8.280 nan 0.000 0.532 435 L N 3.283 124.529 121.223 0.037 0.000 2.372 435 L HA 0.350 4.591 4.340 -0.166 0.000 0.273 435 L C -1.770 175.181 176.870 0.135 0.000 0.989 435 L CA -0.431 54.468 54.840 0.100 0.000 0.841 435 L CB 0.202 42.227 42.059 -0.057 0.000 1.225 435 L HN 0.543 nan 8.230 nan 0.000 0.414 436 Y N 4.027 124.523 120.300 0.326 0.000 2.342 436 Y HA 0.664 5.115 4.550 -0.166 0.000 0.334 436 Y C -0.027 176.042 175.900 0.282 0.000 1.067 436 Y CA -0.624 57.667 58.100 0.319 0.000 1.128 436 Y CB 1.950 40.614 38.460 0.339 0.000 1.200 436 Y HN 0.375 nan 8.280 nan 0.000 0.464 437 V N 3.785 123.938 119.914 0.399 0.000 2.612 437 V HA 0.476 4.496 4.120 -0.166 0.000 0.301 437 V C -1.138 175.081 176.094 0.208 0.000 1.059 437 V CA -0.734 61.734 62.300 0.280 0.000 0.886 437 V CB 1.184 33.135 31.823 0.212 0.000 1.007 437 V HN 0.860 nan 8.190 nan 0.000 0.426 438 D N 4.205 124.735 120.400 0.217 0.000 2.433 438 D HA 0.580 5.121 4.640 -0.166 0.000 0.255 438 D C 0.373 176.715 176.300 0.069 0.000 1.226 438 D CA 0.360 54.450 54.000 0.151 0.000 1.015 438 D CB 1.289 42.218 40.800 0.215 0.000 1.091 438 D HN 0.746 nan 8.370 nan 0.000 0.527 439 T N -4.616 109.954 114.554 0.026 0.000 4.047 439 T HA 0.188 4.439 4.350 -0.166 0.000 0.286 439 T C 0.862 175.545 174.700 -0.028 0.000 0.945 439 T CA -0.464 61.636 62.100 0.000 0.000 1.079 439 T CB -0.648 68.210 68.868 -0.018 0.000 1.094 439 T HN 0.330 nan 8.240 nan 0.000 0.492 440 T N 1.542 116.057 114.554 -0.065 0.000 2.624 440 T HA -0.164 4.086 4.350 -0.166 0.000 0.266 440 T C 0.713 175.221 174.700 -0.320 0.000 1.050 440 T CA 1.824 63.793 62.100 -0.219 0.000 1.163 440 T CB -0.463 68.204 68.868 -0.335 0.000 0.861 440 T HN 0.496 nan 8.240 nan 0.000 0.443 441 F N 1.468 121.427 119.950 0.016 0.000 2.645 441 F HA 0.334 4.761 4.527 -0.167 0.000 0.300 441 F C 1.068 176.851 175.800 -0.028 0.000 1.115 441 F CA -1.268 56.725 58.000 -0.011 0.000 1.355 441 F CB -0.504 38.488 39.000 -0.013 0.000 1.026 441 F HN 0.074 nan 8.300 nan 0.000 0.536 442 N N 3.236 121.994 118.700 0.095 0.000 2.497 442 N HA 0.012 4.652 4.740 -0.166 0.000 0.268 442 N C -1.438 174.092 175.510 0.034 0.000 1.171 442 N CA -0.938 52.142 53.050 0.051 0.000 0.948 442 N CB 1.323 39.819 38.487 0.014 0.000 1.069 442 N HN -0.013 nan 8.380 nan 0.000 0.460 443 P HA -0.113 nan 4.420 nan 0.000 0.223 443 P C -0.090 177.204 177.300 -0.009 0.000 1.144 443 P CA 0.912 64.016 63.100 0.005 0.000 0.783 443 P CB 0.200 31.897 31.700 -0.005 0.000 0.771 444 D N -0.887 119.506 120.400 -0.011 0.000 2.256 444 D HA 0.363 4.904 4.640 -0.166 0.000 0.250 444 D C 1.343 177.625 176.300 -0.031 0.000 1.093 444 D CA -0.304 53.683 54.000 -0.021 0.000 0.882 444 D CB 1.219 42.008 40.800 -0.019 0.000 1.185 444 D HN -0.136 nan 8.370 nan 0.000 0.437 445 A N 4.474 127.272 122.820 -0.038 0.000 1.873 445 A HA -0.140 4.080 4.320 -0.166 0.000 0.215 445 A C 2.106 179.655 177.584 -0.059 0.000 1.186 445 A CA 1.199 53.206 52.037 -0.049 0.000 0.616 445 A CB -0.427 18.544 19.000 -0.048 0.000 0.823 445 A HN 0.717 nan 8.150 nan 0.000 0.442 446 R N -0.379 120.088 120.500 -0.056 0.000 2.096 446 R HA -0.062 4.179 4.340 -0.166 0.000 0.235 446 R C 1.892 178.147 176.300 -0.076 0.000 1.127 446 R CA 1.597 57.656 56.100 -0.068 0.000 0.968 446 R CB -0.346 29.918 30.300 -0.059 0.000 0.861 446 R HN 0.587 nan 8.270 nan 0.000 0.440 447 I N 0.390 120.926 120.570 -0.058 0.000 2.286 447 I HA -0.225 3.845 4.170 -0.166 0.000 0.245 447 I C 2.255 178.331 176.117 -0.068 0.000 1.104 447 I CA 1.420 62.686 61.300 -0.057 0.000 1.397 447 I CB -0.229 37.751 38.000 -0.034 0.000 1.072 447 I HN 0.268 nan 8.210 nan 0.000 0.417 448 S N -0.097 115.565 115.700 -0.063 0.000 2.481 448 S HA -0.141 4.230 4.470 -0.166 0.000 0.231 448 S C 1.692 176.240 174.600 -0.086 0.000 0.996 448 S CA 0.611 58.769 58.200 -0.070 0.000 0.942 448 S CB -0.269 62.889 63.200 -0.070 0.000 0.768 448 S HN 0.511 nan 8.310 nan 0.000 0.520 449 Q N 1.265 121.006 119.800 -0.098 0.000 2.319 449 Q HA 0.245 4.486 4.340 -0.166 0.000 0.202 449 Q C 0.211 176.112 176.000 -0.166 0.000 0.896 449 Q CA 0.102 55.836 55.803 -0.115 0.000 0.942 449 Q CB 0.539 29.212 28.738 -0.109 0.000 1.083 449 Q HN 0.756 nan 8.270 nan 0.000 0.510 450 S N -1.053 114.547 115.700 -0.167 0.000 2.667 450 S HA 0.768 5.139 4.470 -0.166 0.000 0.292 450 S C -0.435 174.051 174.600 -0.190 0.000 1.126 450 S CA -0.888 57.175 58.200 -0.229 0.000 0.881 450 S CB 1.861 64.930 63.200 -0.218 0.000 1.132 450 S HN 0.041 nan 8.310 nan 0.000 0.492 451 V N -2.317 117.460 119.914 -0.229 0.000 3.074 451 V HA 1.014 5.035 4.120 -0.166 0.000 0.314 451 V C -0.171 175.859 176.094 -0.107 0.000 1.117 451 V CA -0.970 61.257 62.300 -0.120 0.000 1.014 451 V CB 1.048 32.830 31.823 -0.068 0.000 1.057 451 V HN 1.508 nan 8.190 nan 0.000 0.438 452 A N 1.925 124.702 122.820 -0.072 0.000 2.324 452 A HA 0.902 5.122 4.320 -0.166 0.000 0.330 452 A C -0.597 176.955 177.584 -0.053 0.000 1.165 452 A CA -0.670 51.259 52.037 -0.180 0.000 0.813 452 A CB 1.475 20.177 19.000 -0.496 0.000 1.197 452 A HN 1.531 nan 8.150 nan 0.000 0.484 453 V N 1.873 121.692 119.914 -0.158 0.000 2.531 453 V HA 0.534 4.554 4.120 -0.166 0.000 0.301 453 V C -1.097 174.866 176.094 -0.218 0.000 1.034 453 V CA -0.353 61.832 62.300 -0.192 0.000 0.865 453 V CB 1.072 32.709 31.823 -0.309 0.000 0.995 453 V HN 0.734 nan 8.190 nan 0.000 0.424 454 F N 1.506 121.429 119.950 -0.044 0.000 2.470 454 F HA 0.552 4.982 4.527 -0.163 0.000 0.329 454 F C 0.311 176.108 175.800 -0.005 0.000 1.072 454 F CA -0.764 57.240 58.000 0.007 0.000 0.989 454 F CB 1.362 40.353 39.000 -0.015 0.000 1.193 454 F HN 0.439 nan 8.300 nan 0.000 0.481 455 D N 2.082 122.581 120.400 0.164 0.000 2.359 455 D HA 0.248 4.789 4.640 -0.166 0.000 0.230 455 D C 0.721 176.997 176.300 -0.039 0.000 1.118 455 D CA 0.026 54.046 54.000 0.034 0.000 0.844 455 D CB 0.935 41.751 40.800 0.026 0.000 1.059 455 D HN 0.485 nan 8.370 nan 0.000 0.493 456 L N 3.144 124.276 121.223 -0.152 0.000 2.376 456 L HA -0.040 4.201 4.340 -0.166 0.000 0.219 456 L C 2.019 178.802 176.870 -0.145 0.000 1.133 456 L CA 0.720 55.423 54.840 -0.230 0.000 0.816 456 L CB -0.010 41.851 42.059 -0.331 0.000 0.933 456 L HN 0.318 nan 8.230 nan 0.000 0.449 457 K N -0.224 120.110 120.400 -0.110 0.000 2.305 457 K HA 0.051 4.272 4.320 -0.166 0.000 0.199 457 K C 0.094 176.663 176.600 -0.052 0.000 1.047 457 K CA 0.452 56.695 56.287 -0.074 0.000 0.976 457 K CB 0.300 32.760 32.500 -0.066 0.000 0.765 457 K HN 0.197 nan 8.250 nan 0.000 0.474 458 N N 0.937 119.614 118.700 -0.039 0.000 2.725 458 N HA 0.119 4.760 4.740 -0.166 0.000 0.248 458 N C 0.088 175.610 175.510 0.021 0.000 1.402 458 N CA -0.035 53.008 53.050 -0.010 0.000 0.766 458 N CB 1.040 39.527 38.487 -0.000 0.000 1.223 458 N HN -0.030 nan 8.380 nan 0.000 0.515 459 L N -0.371 120.862 121.223 0.017 0.000 2.549 459 L HA -0.050 4.190 4.340 -0.166 0.000 0.229 459 L C 1.245 178.195 176.870 0.133 0.000 1.158 459 L CA 0.850 55.740 54.840 0.084 0.000 0.842 459 L CB 0.070 42.164 42.059 0.058 0.000 0.952 459 L HN 0.188 nan 8.230 nan 0.000 0.452 460 D N 0.637 121.093 120.400 0.093 0.000 2.194 460 D HA 0.015 4.555 4.640 -0.166 0.000 0.204 460 D C 1.194 177.542 176.300 0.080 0.000 0.964 460 D CA 0.598 54.652 54.000 0.089 0.000 0.846 460 D CB 0.174 41.010 40.800 0.059 0.000 0.962 460 D HN 0.272 nan 8.370 nan 0.000 0.490 461 A N 1.118 123.975 122.820 0.062 0.000 2.407 461 A HA 0.130 4.351 4.320 -0.166 0.000 0.248 461 A C 0.647 178.244 177.584 0.023 0.000 1.082 461 A CA -0.211 51.841 52.037 0.024 0.000 0.785 461 A CB 0.610 19.612 19.000 0.004 0.000 1.020 461 A HN -0.052 nan 8.150 nan 0.000 0.489 462 K N 0.718 121.075 120.400 -0.070 0.000 2.219 462 K HA 0.276 4.496 4.320 -0.166 0.000 0.258 462 K C -0.345 176.057 176.600 -0.331 0.000 1.008 462 K CA -0.264 55.902 56.287 -0.201 0.000 0.928 462 K CB 0.214 32.520 32.500 -0.324 0.000 0.983 462 K HN 0.678 nan 8.250 nan 0.000 0.484 463 Y N 0.106 120.132 120.300 -0.456 0.000 2.459 463 Y HA 0.088 4.538 4.550 -0.167 0.000 0.349 463 Y C -0.104 175.580 175.900 -0.359 0.000 1.266 463 Y CA -0.505 57.186 58.100 -0.682 0.000 1.483 463 Y CB 0.228 37.991 38.460 -1.162 0.000 1.362 463 Y HN 0.416 nan 8.280 nan 0.000 0.628 464 Q N 0.965 120.700 119.800 -0.109 0.000 2.274 464 Q HA 0.605 4.845 4.340 -0.166 0.000 0.260 464 Q C -1.375 174.625 176.000 0.001 0.000 0.974 464 Q CA -1.230 54.527 55.803 -0.077 0.000 0.876 464 Q CB 2.597 31.287 28.738 -0.079 0.000 1.297 464 Q HN 0.642 nan 8.270 nan 0.000 0.446 465 V N 3.325 123.226 119.914 -0.022 0.000 2.407 465 V HA 0.253 4.273 4.120 -0.166 0.000 0.278 465 V C -0.655 175.325 176.094 -0.190 0.000 1.037 465 V CA -0.626 61.637 62.300 -0.063 0.000 0.900 465 V CB 1.033 32.833 31.823 -0.038 0.000 0.983 465 V HN 0.535 nan 8.190 nan 0.000 0.459 466 L N 8.517 129.569 121.223 -0.285 0.000 2.276 466 L HA 0.474 4.714 4.340 -0.166 0.000 0.286 466 L C -1.978 174.444 176.870 -0.746 0.000 1.024 466 L CA -1.737 52.774 54.840 -0.549 0.000 0.826 466 L CB 1.799 43.602 42.059 -0.428 0.000 1.211 466 L HN 0.436 nan 8.230 nan 0.000 0.422 467 P HA 0.088 nan 4.420 nan 0.000 0.237 467 P C 1.014 177.757 177.300 -0.929 0.000 1.788 467 P CA -0.245 62.363 63.100 -0.820 0.000 1.061 467 P CB 0.209 31.504 31.700 -0.676 0.000 1.967 468 I N 1.832 121.994 120.570 -0.679 0.000 2.118 468 I HA -0.252 3.818 4.170 -0.166 0.000 0.241 468 I C 2.318 178.332 176.117 -0.172 0.000 1.070 468 I CA 1.774 62.829 61.300 -0.409 0.000 1.327 468 I CB -1.984 35.726 38.000 -0.483 0.000 1.034 468 I HN 0.175 nan 8.210 nan 0.000 0.405 469 A N -0.040 122.677 122.820 -0.172 0.000 1.969 469 A HA -0.202 4.019 4.320 -0.166 0.000 0.218 469 A C 2.377 179.928 177.584 -0.054 0.000 1.169 469 A CA 1.460 53.447 52.037 -0.084 0.000 0.635 469 A CB -0.591 18.357 19.000 -0.086 0.000 0.810 469 A HN 0.532 nan 8.150 nan 0.000 0.445 470 E N -1.263 118.876 120.200 -0.102 0.000 2.107 470 E HA -0.193 4.058 4.350 -0.166 0.000 0.191 470 E C 1.583 178.237 176.600 0.090 0.000 0.982 470 E CA 0.990 57.361 56.400 -0.048 0.000 0.809 470 E CB -0.170 29.458 29.700 -0.119 0.000 0.756 470 E HN 0.762 nan 8.360 nan 0.000 0.459 471 W N 0.449 121.700 121.300 -0.082 0.000 2.425 471 W HA 0.070 4.630 4.660 -0.166 0.000 0.277 471 W C 2.255 178.727 176.519 -0.078 0.000 1.231 471 W CA 0.901 58.196 57.345 -0.083 0.000 1.248 471 W CB -0.748 28.651 29.460 -0.102 0.000 1.117 471 W HN 0.187 nan 8.180 nan 0.000 0.568 472 A N -0.138 122.772 122.820 0.149 0.000 2.014 472 A HA -0.123 4.097 4.320 -0.166 0.000 0.218 472 A C 0.668 178.272 177.584 0.033 0.000 1.163 472 A CA 1.330 53.403 52.037 0.061 0.000 0.652 472 A CB -0.656 18.365 19.000 0.035 0.000 0.808 472 A HN 0.160 nan 8.150 nan 0.000 0.449 473 D N -1.789 118.634 120.400 0.038 0.000 3.082 473 D HA -0.136 4.404 4.640 -0.166 0.000 0.234 473 D C 0.149 176.454 176.300 0.008 0.000 1.159 473 D CA 0.745 54.757 54.000 0.020 0.000 0.875 473 D CB -1.428 39.382 40.800 0.016 0.000 0.946 473 D HN 0.409 nan 8.370 nan 0.000 0.411 474 L N 0.464 121.690 121.223 0.004 0.000 2.701 474 L HA 0.452 4.693 4.340 -0.166 0.000 0.238 474 L C 2.096 178.964 176.870 -0.003 0.000 1.106 474 L CA 0.189 55.030 54.840 0.001 0.000 0.898 474 L CB 0.077 42.137 42.059 0.002 0.000 1.188 474 L HN 0.607 nan 8.230 nan 0.000 0.508 475 G N 1.689 110.485 108.800 -0.006 0.000 2.554 475 G HA2 -0.265 3.595 3.960 -0.166 0.000 0.253 475 G HA3 -0.265 3.595 3.960 -0.166 0.000 0.253 475 G C -0.085 174.807 174.900 -0.014 0.000 1.172 475 G CA 0.123 45.218 45.100 -0.009 0.000 0.950 475 G HN 0.438 nan 8.290 nan 0.000 0.557 476 E N 0.939 121.131 120.200 -0.014 0.000 2.349 476 E HA 0.554 4.804 4.350 -0.166 0.000 0.262 476 E C 0.405 176.991 176.600 -0.024 0.000 1.088 476 E CA -0.169 56.219 56.400 -0.019 0.000 0.899 476 E CB 1.437 31.128 29.700 -0.015 0.000 1.044 476 E HN 2.437 nan 8.360 nan 0.000 0.420 477 G N -0.084 108.696 108.800 -0.033 0.000 2.406 477 G HA2 0.147 4.008 3.960 -0.166 0.000 0.680 477 G HA3 0.147 4.008 3.960 -0.166 0.000 0.680 477 G C 0.269 175.130 174.900 -0.064 0.000 1.338 477 G CA -0.241 44.831 45.100 -0.047 0.000 0.941 477 G HN 0.745 nan 8.290 nan 0.000 0.633 478 A N 0.172 122.938 122.820 -0.091 0.000 1.933 478 A HA 0.209 4.429 4.320 -0.166 0.000 0.218 478 A C 1.651 179.168 177.584 -0.112 0.000 1.175 478 A CA 2.324 54.294 52.037 -0.112 0.000 0.628 478 A CB -0.676 18.227 19.000 -0.162 0.000 0.814 478 A HN 1.761 nan 8.150 nan 0.000 0.444 479 K N -0.701 119.635 120.400 -0.108 0.000 3.071 479 K HA -0.196 4.024 4.320 -0.166 0.000 0.262 479 K C -0.636 175.917 176.600 -0.079 0.000 0.977 479 K CA 0.675 56.916 56.287 -0.076 0.000 0.721 479 K CB -1.285 31.183 32.500 -0.054 0.000 1.293 479 K HN 0.633 nan 8.250 nan 0.000 0.475 480 R N 0.519 120.946 120.500 -0.123 0.000 2.489 480 R HA 0.147 4.388 4.340 -0.166 0.000 0.287 480 R C 0.356 176.659 176.300 0.005 0.000 1.053 480 R CA -0.257 55.778 56.100 -0.109 0.000 1.036 480 R CB 0.683 30.844 30.300 -0.232 0.000 0.966 480 R HN -0.044 nan 8.270 nan 0.000 0.432 481 V N 4.426 124.338 119.914 -0.003 0.000 2.509 481 V HA 0.356 4.377 4.120 -0.166 0.000 0.284 481 V C -0.054 176.103 176.094 0.104 0.000 1.047 481 V CA -0.369 61.962 62.300 0.053 0.000 0.952 481 V CB 1.626 33.439 31.823 -0.017 0.000 0.988 481 V HN 0.477 nan 8.190 nan 0.000 0.469 482 V N 4.970 124.981 119.914 0.162 0.000 2.971 482 V HA 0.535 4.556 4.120 -0.166 0.000 0.309 482 V C -0.486 175.673 176.094 0.110 0.000 1.130 482 V CA -0.390 62.013 62.300 0.172 0.000 0.964 482 V CB 1.833 33.751 31.823 0.157 0.000 1.029 482 V HN 1.060 nan 8.190 nan 0.000 0.427 483 Q N 4.034 123.899 119.800 0.109 0.000 2.630 483 Q HA -0.124 4.117 4.340 -0.166 0.000 0.210 483 Q C -2.616 173.261 176.000 -0.205 0.000 1.400 483 Q CA 0.241 55.906 55.803 -0.230 0.000 0.668 483 Q CB -0.104 28.173 28.738 -0.767 0.000 0.781 483 Q HN 0.562 nan 8.270 nan 0.000 0.311 484 P HA 0.252 nan 4.420 nan 0.000 0.285 484 P C -1.145 175.962 177.300 -0.323 0.000 1.259 484 P CA -0.010 62.810 63.100 -0.466 0.000 0.794 484 P CB 1.257 32.813 31.700 -0.239 0.000 0.940 485 E N 2.372 122.352 120.200 -0.365 0.000 2.290 485 E HA 0.381 4.631 4.350 -0.166 0.000 0.274 485 E C -1.546 175.052 176.600 -0.003 0.000 0.889 485 E CA -0.631 55.714 56.400 -0.091 0.000 0.760 485 E CB 0.636 30.273 29.700 -0.104 0.000 1.206 485 E HN 0.203 nan 8.360 nan 0.000 0.419 486 Y N 2.186 122.498 120.300 0.020 0.000 2.392 486 Y HA 0.341 4.792 4.550 -0.165 0.000 0.323 486 Y C 1.106 177.047 175.900 0.068 0.000 1.291 486 Y CA -0.297 57.847 58.100 0.072 0.000 1.345 486 Y CB 0.694 39.213 38.460 0.098 0.000 1.320 486 Y HN 0.647 nan 8.280 nan 0.000 0.518 487 N N 0.168 119.042 118.700 0.291 0.000 2.491 487 N HA 0.137 4.777 4.740 -0.166 0.000 0.279 487 N C 0.571 176.133 175.510 0.086 0.000 1.236 487 N CA -0.639 52.512 53.050 0.168 0.000 0.982 487 N CB 0.531 39.189 38.487 0.284 0.000 1.194 487 N HN 0.649 nan 8.380 nan 0.000 0.582 488 K N -0.050 120.372 120.400 0.036 0.000 2.097 488 K HA -0.059 4.161 4.320 -0.166 0.000 0.206 488 K C 1.819 178.417 176.600 -0.003 0.000 1.049 488 K CA 1.063 57.367 56.287 0.027 0.000 0.933 488 K CB 0.028 32.473 32.500 -0.093 0.000 0.717 488 K HN 0.458 nan 8.250 nan 0.000 0.442 489 R N -1.119 119.370 120.500 -0.018 0.000 2.148 489 R HA -0.041 4.200 4.340 -0.166 0.000 0.223 489 R C 0.997 177.222 176.300 -0.125 0.000 1.088 489 R CA 0.982 57.062 56.100 -0.032 0.000 0.985 489 R CB 0.086 30.391 30.300 0.009 0.000 0.880 489 R HN 0.554 nan 8.270 nan 0.000 0.451 490 G N 1.284 109.948 108.800 -0.228 0.000 2.132 490 G HA2 -0.251 3.610 3.960 -0.166 0.000 0.234 490 G HA3 -0.251 3.610 3.960 -0.166 0.000 0.234 490 G C 0.125 175.073 174.900 0.080 0.000 0.989 490 G CA 0.633 45.465 45.100 -0.447 0.000 0.676 490 G HN 0.581 nan 8.290 nan 0.000 0.522 491 D N -0.402 120.068 120.400 0.117 0.000 2.389 491 D HA 0.211 4.752 4.640 -0.166 0.000 0.206 491 D C 0.727 177.114 176.300 0.144 0.000 1.055 491 D CA 0.493 54.583 54.000 0.150 0.000 0.856 491 D CB 0.293 41.155 40.800 0.103 0.000 0.957 491 D HN 0.557 nan 8.370 nan 0.000 0.509 492 E N 0.047 120.339 120.200 0.154 0.000 2.238 492 E HA 0.565 4.815 4.350 -0.166 0.000 0.267 492 E C -1.184 175.417 176.600 0.002 0.000 0.887 492 E CA -1.101 55.375 56.400 0.127 0.000 0.769 492 E CB 3.102 32.978 29.700 0.294 0.000 1.187 492 E HN -0.157 nan 8.360 nan 0.000 0.416 493 V N 2.363 122.166 119.914 -0.184 0.000 2.443 493 V HA 0.333 4.353 4.120 -0.166 0.000 0.293 493 V C -1.089 174.772 176.094 -0.388 0.000 1.021 493 V CA -0.997 60.953 62.300 -0.583 0.000 0.848 493 V CB 0.512 31.636 31.823 -1.165 0.000 0.998 493 V HN 0.608 nan 8.190 nan 0.000 0.424 494 W N 4.103 124.989 121.300 -0.690 0.000 2.449 494 W HA 0.817 5.377 4.660 -0.166 0.000 0.331 494 W C -0.528 175.506 176.519 -0.809 0.000 1.119 494 W CA -0.972 56.043 57.345 -0.549 0.000 1.240 494 W CB 0.899 30.087 29.460 -0.454 0.000 1.251 494 W HN 0.363 nan 8.180 nan 0.000 0.576 495 F N 0.605 120.551 119.950 -0.008 0.000 2.613 495 F HA 0.544 4.971 4.527 -0.166 0.000 0.314 495 F C 0.153 175.941 175.800 -0.020 0.000 1.075 495 F CA -1.195 56.786 58.000 -0.031 0.000 0.945 495 F CB 1.732 40.703 39.000 -0.047 0.000 1.310 495 F HN -0.056 nan 8.300 nan 0.000 0.467 496 S N 1.020 116.827 115.700 0.178 0.000 2.449 496 S HA 0.566 4.936 4.470 -0.166 0.000 0.310 496 S C -0.815 173.869 174.600 0.140 0.000 1.096 496 S CA -0.710 57.558 58.200 0.113 0.000 1.095 496 S CB 1.613 64.839 63.200 0.043 0.000 1.007 496 S HN 0.330 nan 8.310 nan 0.000 0.474 497 V N 4.208 124.194 119.914 0.120 0.000 2.247 497 V HA 0.174 4.195 4.120 -0.166 0.000 0.262 497 V C -0.563 175.633 176.094 0.170 0.000 1.096 497 V CA -0.674 61.690 62.300 0.108 0.000 0.895 497 V CB -0.331 31.524 31.823 0.054 0.000 1.141 497 V HN 0.926 nan 8.190 nan 0.000 0.478 498 W N 6.178 127.465 121.300 -0.022 0.000 2.351 498 W HA 0.314 4.875 4.660 -0.166 0.000 0.421 498 W C 0.165 176.673 176.519 -0.018 0.000 1.000 498 W CA -0.643 56.689 57.345 -0.021 0.000 1.610 498 W CB -0.325 29.113 29.460 -0.036 0.000 1.700 498 W HN 0.454 nan 8.180 nan 0.000 0.351 499 N N 2.268 121.023 118.700 0.092 0.000 2.478 499 N HA 0.545 5.186 4.740 -0.166 0.000 0.275 499 N C 0.229 175.720 175.510 -0.032 0.000 1.221 499 N CA -0.152 52.873 53.050 -0.041 0.000 0.979 499 N CB 1.109 39.598 38.487 0.003 0.000 1.202 499 N HN 0.386 nan 8.380 nan 0.000 0.564 500 G N -0.205 108.561 108.800 -0.056 0.000 2.594 500 G HA2 0.079 3.939 3.960 -0.166 0.000 0.243 500 G HA3 0.079 3.939 3.960 -0.166 0.000 0.243 500 G C 1.019 175.951 174.900 0.053 0.000 1.229 500 G CA -0.165 44.928 45.100 -0.011 0.000 0.843 500 G HN 0.735 nan 8.290 nan 0.000 0.578 501 K N -0.036 120.414 120.400 0.083 0.000 2.211 501 K HA -0.135 4.086 4.320 -0.166 0.000 0.204 501 K C 1.307 177.947 176.600 0.066 0.000 1.047 501 K CA 1.841 58.184 56.287 0.093 0.000 0.935 501 K CB -0.083 32.485 32.500 0.113 0.000 0.728 501 K HN 0.485 nan 8.250 nan 0.000 0.452 502 N N 0.473 119.202 118.700 0.049 0.000 2.280 502 N HA 0.037 4.677 4.740 -0.166 0.000 0.192 502 N C -0.507 175.019 175.510 0.027 0.000 1.109 502 N CA -0.157 52.915 53.050 0.037 0.000 0.855 502 N CB 0.392 38.898 38.487 0.031 0.000 0.974 502 N HN 0.221 nan 8.380 nan 0.000 0.482 503 D N -0.454 119.961 120.400 0.026 0.000 2.569 503 D HA 0.289 4.830 4.640 -0.166 0.000 0.266 503 D C -0.361 175.954 176.300 0.026 0.000 1.164 503 D CA -0.199 53.811 54.000 0.017 0.000 1.071 503 D CB 1.325 42.127 40.800 0.003 0.000 1.183 503 D HN -0.183 nan 8.370 nan 0.000 0.613 504 S N -0.174 115.538 115.700 0.020 0.000 2.462 504 S HA 0.518 4.889 4.470 -0.166 0.000 0.294 504 S C -0.236 174.382 174.600 0.030 0.000 1.144 504 S CA -0.604 57.611 58.200 0.025 0.000 1.088 504 S CB 1.355 64.565 63.200 0.016 0.000 1.009 504 S HN 0.259 nan 8.310 nan 0.000 0.484 505 S N 1.366 117.091 115.700 0.043 0.000 2.689 505 S HA 0.972 5.342 4.470 -0.166 0.000 0.306 505 S C -0.426 174.198 174.600 0.041 0.000 1.104 505 S CA -0.713 57.520 58.200 0.056 0.000 0.973 505 S CB 1.751 65.006 63.200 0.093 0.000 1.121 505 S HN 0.979 nan 8.310 nan 0.000 0.523 506 A N 0.798 123.644 122.820 0.043 0.000 2.610 506 A HA 0.735 4.956 4.320 -0.166 0.000 0.291 506 A C -2.087 175.508 177.584 0.019 0.000 1.086 506 A CA -0.709 51.339 52.037 0.019 0.000 0.677 506 A CB 0.824 19.826 19.000 0.003 0.000 1.278 506 A HN 0.648 nan 8.150 nan 0.000 0.414 507 L N 1.263 122.472 121.223 -0.023 0.000 2.305 507 L HA 0.577 4.817 4.340 -0.166 0.000 0.284 507 L C -0.838 175.950 176.870 -0.136 0.000 1.013 507 L CA -0.977 53.836 54.840 -0.046 0.000 0.819 507 L CB 1.637 43.662 42.059 -0.055 0.000 1.227 507 L HN 0.432 nan 8.230 nan 0.000 0.417 508 V N 4.368 124.250 119.914 -0.054 0.000 2.394 508 V HA 0.375 4.396 4.120 -0.166 0.000 0.282 508 V C 0.121 176.144 176.094 -0.118 0.000 1.031 508 V CA -0.571 61.698 62.300 -0.051 0.000 0.881 508 V CB 2.118 33.995 31.823 0.090 0.000 0.982 508 V HN 0.423 nan 8.190 nan 0.000 0.451 509 V N 5.870 125.588 119.914 -0.326 0.000 2.435 509 V HA 0.542 4.563 4.120 -0.166 0.000 0.290 509 V C -0.142 175.849 176.094 -0.172 0.000 1.030 509 V CA -0.541 61.474 62.300 -0.475 0.000 0.881 509 V CB 1.829 33.146 31.823 -0.843 0.000 0.983 509 V HN 0.587 nan 8.190 nan 0.000 0.445 510 V N 2.853 122.743 119.914 -0.041 0.000 2.604 510 V HA 0.393 4.414 4.120 -0.166 0.000 0.305 510 V C -0.338 175.762 176.094 0.011 0.000 1.043 510 V CA -0.675 61.657 62.300 0.053 0.000 0.888 510 V CB 2.139 34.136 31.823 0.290 0.000 0.995 510 V HN 0.899 nan 8.190 nan 0.000 0.429 511 D N 2.712 123.117 120.400 0.008 0.000 2.352 511 D HA 0.049 4.590 4.640 -0.166 0.000 0.245 511 D C 0.824 177.183 176.300 0.098 0.000 1.224 511 D CA 0.094 54.114 54.000 0.033 0.000 0.879 511 D CB 1.374 42.175 40.800 0.002 0.000 1.057 511 D HN 0.727 nan 8.370 nan 0.000 0.491 512 D N 3.545 124.032 120.400 0.144 0.000 2.182 512 D HA -0.168 4.372 4.640 -0.166 0.000 0.201 512 D C 1.476 177.951 176.300 0.291 0.000 0.986 512 D CA 1.387 55.548 54.000 0.268 0.000 0.847 512 D CB 0.363 41.377 40.800 0.358 0.000 0.942 512 D HN 0.348 nan 8.370 nan 0.000 0.467 513 K N -1.197 119.333 120.400 0.217 0.000 2.148 513 K HA -0.060 4.161 4.320 -0.166 0.000 0.204 513 K C 1.850 178.554 176.600 0.173 0.000 1.050 513 K CA 1.611 58.018 56.287 0.200 0.000 0.942 513 K CB 0.018 32.596 32.500 0.130 0.000 0.724 513 K HN 0.335 nan 8.250 nan 0.000 0.446 514 T N -2.669 111.954 114.554 0.116 0.000 2.975 514 T HA 0.239 4.490 4.350 -0.166 0.000 0.257 514 T C 0.876 175.611 174.700 0.058 0.000 1.003 514 T CA -0.346 61.800 62.100 0.078 0.000 0.932 514 T CB 0.107 68.998 68.868 0.039 0.000 1.087 514 T HN 0.173 nan 8.240 nan 0.000 0.512 515 L N -0.387 120.868 121.223 0.054 0.000 4.496 515 L HA -0.191 4.050 4.340 -0.166 0.000 0.419 515 L C 0.037 176.989 176.870 0.137 0.000 1.139 515 L CA 0.712 55.596 54.840 0.074 0.000 0.975 515 L CB -1.657 40.401 42.059 -0.003 0.000 2.099 515 L HN 0.364 nan 8.230 nan 0.000 0.818 516 K N 0.476 120.890 120.400 0.024 0.000 2.095 516 K HA 0.538 4.759 4.320 -0.166 0.000 0.252 516 K C -0.091 176.320 176.600 -0.315 0.000 0.977 516 K CA -1.118 55.088 56.287 -0.135 0.000 0.900 516 K CB 1.785 34.207 32.500 -0.130 0.000 1.060 516 K HN -0.034 nan 8.250 nan 0.000 0.449 517 L N 2.579 123.350 121.223 -0.754 0.000 2.462 517 L HA -0.006 4.235 4.340 -0.166 0.000 0.272 517 L C 1.002 177.632 176.870 -0.399 0.000 1.166 517 L CA 0.973 55.352 54.840 -0.768 0.000 0.880 517 L CB 0.350 41.688 42.059 -1.201 0.000 1.142 517 L HN 0.651 nan 8.230 nan 0.000 0.473 518 K N 3.909 124.142 120.400 -0.278 0.000 2.190 518 K HA 0.497 4.717 4.320 -0.166 0.000 0.202 518 K C 0.001 176.470 176.600 -0.218 0.000 1.045 518 K CA 0.646 56.807 56.287 -0.208 0.000 0.976 518 K CB 0.358 32.762 32.500 -0.159 0.000 0.849 518 K HN 0.792 nan 8.250 nan 0.000 0.468 519 A N -0.107 122.560 122.820 -0.255 0.000 2.601 519 A HA 0.556 4.776 4.320 -0.166 0.000 0.291 519 A C -1.757 175.671 177.584 -0.260 0.000 1.075 519 A CA -0.740 51.149 52.037 -0.246 0.000 0.671 519 A CB 1.837 20.686 19.000 -0.252 0.000 1.277 519 A HN -0.075 nan 8.150 nan 0.000 0.417 520 V N 0.691 120.480 119.914 -0.208 0.000 2.577 520 V HA 0.513 4.533 4.120 -0.166 0.000 0.303 520 V C -0.656 175.343 176.094 -0.158 0.000 1.042 520 V CA -0.610 61.588 62.300 -0.171 0.000 0.872 520 V CB 1.669 33.431 31.823 -0.102 0.000 0.998 520 V HN 0.759 nan 8.190 nan 0.000 0.423 521 V N 5.219 125.032 119.914 -0.169 0.000 2.333 521 V HA 0.469 4.489 4.120 -0.166 0.000 0.274 521 V C 0.059 176.119 176.094 -0.056 0.000 1.028 521 V CA -0.582 61.647 62.300 -0.118 0.000 0.851 521 V CB 0.954 32.696 31.823 -0.135 0.000 1.000 521 V HN 0.815 nan 8.190 nan 0.000 0.456 522 K N 3.593 123.971 120.400 -0.036 0.000 2.316 522 K HA 0.677 4.897 4.320 -0.166 0.000 0.251 522 K C -1.236 175.363 176.600 -0.001 0.000 0.934 522 K CA -0.784 55.495 56.287 -0.013 0.000 0.802 522 K CB 2.438 34.930 32.500 -0.014 0.000 1.171 522 K HN 0.690 nan 8.250 nan 0.000 0.426 523 D N 2.132 122.539 120.400 0.012 0.000 2.745 523 D HA 0.094 4.634 4.640 -0.166 0.000 0.221 523 D C -2.135 174.181 176.300 0.025 0.000 1.237 523 D CA -1.287 52.725 54.000 0.019 0.000 0.781 523 D CB 2.166 42.981 40.800 0.025 0.000 1.575 523 D HN 0.210 nan 8.370 nan 0.000 0.482 524 P HA -0.030 nan 4.420 nan 0.000 0.222 524 P C 0.911 178.233 177.300 0.036 0.000 1.147 524 P CA 0.590 63.707 63.100 0.029 0.000 0.790 524 P CB 0.515 32.230 31.700 0.025 0.000 0.780 525 R N -0.787 119.735 120.500 0.037 0.000 2.240 525 R HA 0.106 4.346 4.340 -0.166 0.000 0.203 525 R C 1.061 177.390 176.300 0.048 0.000 1.011 525 R CA -0.102 56.024 56.100 0.043 0.000 1.007 525 R CB -0.502 29.823 30.300 0.042 0.000 0.911 525 R HN 0.119 nan 8.270 nan 0.000 0.468 526 L N 2.281 123.532 121.223 0.046 0.000 2.376 526 L HA 0.187 4.428 4.340 -0.166 0.000 0.250 526 L C -0.604 176.303 176.870 0.061 0.000 1.335 526 L CA 0.409 55.280 54.840 0.051 0.000 1.214 526 L CB -0.098 41.988 42.059 0.046 0.000 1.395 526 L HN 0.024 nan 8.230 nan 0.000 0.424 527 I N 3.069 123.679 120.570 0.066 0.000 2.331 527 I HA 0.157 4.227 4.170 -0.166 0.000 0.292 527 I C 0.761 176.938 176.117 0.101 0.000 0.998 527 I CA -0.463 60.888 61.300 0.084 0.000 1.267 527 I CB 1.045 39.093 38.000 0.080 0.000 1.386 527 I HN 0.643 nan 8.210 nan 0.000 0.476 528 T N 3.925 118.574 114.554 0.158 0.000 3.549 528 T HA -0.100 4.150 4.350 -0.166 0.000 0.398 528 T C -2.207 172.556 174.700 0.104 0.000 0.766 528 T CA -0.744 61.514 62.100 0.263 0.000 2.007 528 T CB -1.946 67.114 68.868 0.320 0.000 1.727 528 T HN 0.423 nan 8.240 nan 0.000 0.693 529 P HA 0.231 nan 4.420 nan 0.000 0.271 529 P C 0.971 178.170 177.300 -0.169 0.000 1.220 529 P CA 0.045 63.131 63.100 -0.024 0.000 0.768 529 P CB 1.543 33.264 31.700 0.035 0.000 0.848 530 T N 0.916 115.302 114.554 -0.280 0.000 2.995 530 T HA 0.353 4.604 4.350 -0.166 0.000 0.170 530 T C 1.005 175.534 174.700 -0.285 0.000 0.844 530 T CA 0.071 61.909 62.100 -0.437 0.000 1.137 530 T CB -0.814 67.644 68.868 -0.684 0.000 2.193 530 T HN 0.350 nan 8.240 nan 0.000 0.384 531 G N 1.984 110.636 108.800 -0.247 0.000 2.403 531 G HA2 0.532 4.392 3.960 -0.166 0.000 0.259 531 G HA3 0.532 4.392 3.960 -0.166 0.000 0.259 531 G C -1.047 173.721 174.900 -0.221 0.000 1.244 531 G CA -0.567 44.372 45.100 -0.269 0.000 0.849 531 G HN 0.574 nan 8.290 nan 0.000 0.532 532 K N 1.245 121.355 120.400 -0.485 0.000 2.376 532 K HA 0.443 4.663 4.320 -0.166 0.000 0.257 532 K C -1.492 174.769 176.600 -0.565 0.000 0.939 532 K CA -0.412 55.735 56.287 -0.233 0.000 0.809 532 K CB 2.178 34.651 32.500 -0.045 0.000 1.121 532 K HN 0.382 nan 8.250 nan 0.000 0.425 533 F N 1.799 121.737 119.950 -0.021 0.000 2.496 533 F HA 0.239 4.666 4.527 -0.167 0.000 0.341 533 F C 0.409 176.033 175.800 -0.293 0.000 1.134 533 F CA -0.980 56.952 58.000 -0.114 0.000 0.968 533 F CB 1.265 40.215 39.000 -0.083 0.000 1.205 533 F HN 0.464 nan 8.300 nan 0.000 0.436 534 N N 2.695 121.135 118.700 -0.433 0.000 2.475 534 N HA 0.051 4.692 4.740 -0.166 0.000 0.267 534 N C 1.079 176.420 175.510 -0.282 0.000 1.169 534 N CA 0.074 52.619 53.050 -0.843 0.000 0.947 534 N CB 1.410 39.336 38.487 -0.934 0.000 1.061 534 N HN 0.473 nan 8.380 nan 0.000 0.466 535 V N 4.993 124.777 119.914 -0.217 0.000 2.231 535 V HA -0.307 3.714 4.120 -0.166 0.000 0.250 535 V C 1.805 177.932 176.094 0.055 0.000 1.058 535 V CA 1.900 64.178 62.300 -0.037 0.000 1.022 535 V CB -1.102 30.720 31.823 -0.002 0.000 0.640 535 V HN 0.761 nan 8.190 nan 0.000 0.445 536 Y N 1.584 121.886 120.300 0.003 0.000 2.128 536 Y HA -0.270 4.180 4.550 -0.166 0.000 0.284 536 Y C 2.530 178.541 175.900 0.184 0.000 1.154 536 Y CA 2.248 60.429 58.100 0.134 0.000 1.149 536 Y CB -0.276 38.226 38.460 0.070 0.000 0.976 536 Y HN 0.336 nan 8.280 nan 0.000 0.505 537 N N -0.912 117.896 118.700 0.180 0.000 2.289 537 N HA -0.129 4.511 4.740 -0.166 0.000 0.184 537 N C 1.637 177.237 175.510 0.151 0.000 1.016 537 N CA 1.798 54.946 53.050 0.164 0.000 0.872 537 N CB -0.596 38.001 38.487 0.184 0.000 0.973 537 N HN 0.387 nan 8.380 nan 0.000 0.433 538 T N 0.292 114.915 114.554 0.115 0.000 2.852 538 T HA -0.068 4.183 4.350 -0.166 0.000 0.256 538 T C 1.806 176.543 174.700 0.062 0.000 1.038 538 T CA 0.605 62.791 62.100 0.144 0.000 1.141 538 T CB -0.043 68.902 68.868 0.129 0.000 0.869 538 T HN 0.257 nan 8.240 nan 0.000 0.439 539 Q N 0.397 120.175 119.800 -0.037 0.000 2.084 539 Q HA -0.160 4.081 4.340 -0.166 0.000 0.202 539 Q C 1.336 177.144 176.000 -0.321 0.000 0.978 539 Q CA 1.355 57.042 55.803 -0.194 0.000 0.844 539 Q CB -0.017 28.550 28.738 -0.286 0.000 0.898 539 Q HN 0.634 nan 8.270 nan 0.000 0.426 540 H N -0.167 118.810 119.070 -0.155 0.000 2.520 540 H HA 0.107 4.563 4.556 -0.166 0.000 0.284 540 H C -0.549 174.778 175.328 -0.001 0.000 1.037 540 H CA 0.296 56.262 56.048 -0.136 0.000 1.168 540 H CB 0.368 29.886 29.762 -0.408 0.000 1.497 540 H HN 0.365 nan 8.280 nan 0.000 0.547 541 D N 0.815 121.280 120.400 0.108 0.000 2.697 541 D HA -0.151 4.390 4.640 -0.166 0.000 0.235 541 D C -0.540 175.652 176.300 -0.179 0.000 1.167 541 D CA 0.252 54.279 54.000 0.046 0.000 0.656 541 D CB -0.986 39.770 40.800 -0.072 0.000 1.025 541 D HN 0.108 nan 8.370 nan 0.000 0.419 542 V N 1.671 121.584 119.914 -0.003 0.000 2.338 542 V HA 0.435 4.455 4.120 -0.166 0.000 0.255 542 V C 0.104 176.225 176.094 0.045 0.000 1.082 542 V CA 0.063 62.334 62.300 -0.048 0.000 0.951 542 V CB -0.771 31.058 31.823 0.009 0.000 1.102 542 V HN 0.350 nan 8.190 nan 0.000 0.489 543 Y N 0.000 120.386 120.300 0.143 0.000 2.660 543 Y HA 0.000 4.450 4.550 -0.167 0.000 0.201 543 Y CA 0.000 58.196 58.100 0.160 0.000 1.940 543 Y CB 0.000 38.590 38.460 0.216 0.000 1.050 543 Y HN 0.000 nan 8.280 nan 0.000 0.758