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 3f5m_1_C DATA FIRST_RESID 8 DATA SEQUENCE RVTSKLVKAH RAMLNSVTQE DLKVDRLPGA DYPNPSKKXX XXXXXXXKTD DATA SEQUENCE YIMYNPRPRD XXXXENPVSV SPLLCELAAA RSRIHFNPTE TTIGIVTCGG DATA SEQUENCE ICPGLNDVIR SITLTGINVY NVKRVIGFRF GYWGLSKKGS QTAIELHRGR DATA SEQUENCE VTNIHHYGGT ILGSSRGPQD PKEMVDTLER LGVNILFTVG GDGTQRGALV DATA SEQUENCE ISQEAKRRGV DISVFGVPKT IDNDLSFSHR TFGFQTAVEK AVQAIRAAYA DATA SEQUENCE EAVSANYGVG VVKLMGRDSG FIAAQAAVAS AQANICLVPE NPISEQEVMS DATA SEQUENCE LLERRFCHSR SCVIIVAEGF GQDWGRXXXX YDASGNKKLI DIGVILTEKV DATA SEQUENCE KAFLKANKSR YPDSTVKYID PSYMIRACPP SANDALFCAT LATLAVHEAM DATA SEQUENCE AGATGCIIAM RHNNYILVPI KVATSVRRVL DLRGQLWRQV REITVDLGSD DATA SEQUENCE VRLARKLEIR RELEAINRNR DRLHEELA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.002 0.000 0.893 8 R CA 0.000 56.104 56.100 0.006 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 V N -1.054 118.866 119.914 0.011 0.000 3.049 9 V HA 0.543 4.662 4.120 -0.001 0.000 0.309 9 V C 1.235 177.352 176.094 0.039 0.000 1.148 9 V CA -0.614 61.690 62.300 0.007 0.000 0.990 9 V CB 1.892 33.716 31.823 0.001 0.000 1.039 9 V HN 0.748 nan 8.190 nan 0.000 0.430 10 T N -1.712 112.872 114.554 0.049 0.000 3.148 10 T HA 0.134 4.483 4.350 -0.001 0.000 0.253 10 T C 0.759 175.573 174.700 0.190 0.000 1.134 10 T CA 0.799 62.970 62.100 0.117 0.000 1.051 10 T CB -0.224 68.726 68.868 0.137 0.000 0.959 10 T HN 1.297 nan 8.240 nan 0.000 0.525 11 S N -0.241 115.546 115.700 0.145 0.000 2.739 11 S HA 0.732 5.202 4.470 -0.001 0.000 0.306 11 S C -0.841 173.824 174.600 0.109 0.000 1.115 11 S CA -0.873 57.453 58.200 0.211 0.000 0.985 11 S CB 2.359 65.648 63.200 0.149 0.000 1.133 11 S HN 0.528 nan 8.310 nan 0.000 0.541 12 K N 0.648 121.113 120.400 0.109 0.000 2.562 12 K HA 0.478 4.797 4.320 -0.001 0.000 0.267 12 K C -1.766 174.863 176.600 0.049 0.000 0.938 12 K CA -0.819 55.498 56.287 0.050 0.000 0.840 12 K CB 1.114 33.624 32.500 0.018 0.000 1.390 12 K HN 0.537 nan 8.250 nan 0.000 0.428 13 L N 2.630 123.869 121.223 0.027 0.000 2.416 13 L HA 0.660 5.000 4.340 -0.001 0.000 0.262 13 L C -0.288 176.591 176.870 0.015 0.000 1.093 13 L CA -0.824 54.029 54.840 0.022 0.000 0.801 13 L CB 1.399 43.462 42.059 0.007 0.000 1.191 13 L HN 0.546 nan 8.230 nan 0.000 0.459 14 V N 0.810 120.734 119.914 0.017 0.000 3.098 14 V HA 0.251 4.370 4.120 -0.001 0.000 0.294 14 V C -0.298 175.797 176.094 0.001 0.000 1.351 14 V CA -1.199 61.100 62.300 -0.002 0.000 0.999 14 V CB 2.867 34.680 31.823 -0.017 0.000 1.104 14 V HN 0.742 nan 8.190 nan 0.000 0.438 15 K N 2.434 122.820 120.400 -0.022 0.000 2.401 15 K HA 0.612 4.931 4.320 -0.001 0.000 0.278 15 K C 0.161 176.743 176.600 -0.031 0.000 1.018 15 K CA 0.191 56.468 56.287 -0.017 0.000 0.981 15 K CB 1.072 33.554 32.500 -0.029 0.000 0.933 15 K HN 0.940 nan 8.250 nan 0.000 0.477 16 A N 3.407 126.243 122.820 0.026 0.000 2.425 16 A HA 0.106 4.425 4.320 -0.001 0.000 0.249 16 A C 0.144 177.771 177.584 0.072 0.000 1.084 16 A CA -0.200 51.891 52.037 0.090 0.000 0.781 16 A CB 0.058 19.126 19.000 0.113 0.000 1.019 16 A HN 0.982 nan 8.150 nan 0.000 0.490 17 H N 0.415 119.499 119.070 0.022 0.000 2.492 17 H HA -0.054 4.501 4.556 -0.001 0.000 0.296 17 H C 1.116 176.460 175.328 0.025 0.000 1.095 17 H CA 1.983 58.044 56.048 0.022 0.000 1.281 17 H CB 0.071 29.846 29.762 0.023 0.000 1.374 17 H HN 0.555 nan 8.280 nan 0.000 0.545 18 R N 0.221 120.810 120.500 0.149 0.000 2.648 18 R HA 0.433 4.772 4.340 -0.001 0.000 0.341 18 R C -0.811 175.527 176.300 0.064 0.000 1.154 18 R CA -0.037 56.118 56.100 0.092 0.000 1.228 18 R CB 0.163 30.516 30.300 0.088 0.000 1.311 18 R HN 0.227 nan 8.270 nan 0.000 0.659 19 A N 0.804 123.656 122.820 0.054 0.000 2.531 19 A HA 0.065 4.384 4.320 -0.001 0.000 0.236 19 A C 0.975 178.575 177.584 0.027 0.000 1.062 19 A CA 0.341 52.402 52.037 0.040 0.000 0.760 19 A CB 0.201 19.219 19.000 0.030 0.000 0.995 19 A HN 0.598 nan 8.150 nan 0.000 0.501 20 M N 1.292 120.905 119.600 0.021 0.000 2.466 20 M HA 0.174 4.653 4.480 -0.001 0.000 0.265 20 M C -0.119 176.184 176.300 0.004 0.000 1.122 20 M CA 0.926 56.232 55.300 0.010 0.000 1.157 20 M CB -0.106 32.496 32.600 0.003 0.000 1.352 20 M HN 0.572 nan 8.290 nan 0.000 0.464 21 L N -0.292 120.935 121.223 0.005 0.000 2.334 21 L HA 0.330 4.670 4.340 -0.001 0.000 0.273 21 L C 0.403 177.278 176.870 0.008 0.000 1.013 21 L CA -0.319 54.522 54.840 0.002 0.000 0.816 21 L CB 1.493 43.550 42.059 -0.003 0.000 1.278 21 L HN 0.143 nan 8.230 nan 0.000 0.431 22 N N -0.422 118.280 118.700 0.005 0.000 2.388 22 N HA 0.015 4.754 4.740 -0.001 0.000 0.176 22 N C 0.098 175.611 175.510 0.006 0.000 1.062 22 N CA 0.023 53.076 53.050 0.005 0.000 0.895 22 N CB 0.728 39.217 38.487 0.002 0.000 1.018 22 N HN 0.505 nan 8.380 nan 0.000 0.456 23 S N 0.000 115.702 115.700 0.003 0.000 2.599 23 S HA 0.556 5.025 4.470 -0.001 0.000 0.287 23 S C -1.235 173.365 174.600 -0.000 0.000 1.105 23 S CA -0.593 57.608 58.200 0.002 0.000 0.899 23 S CB 1.639 64.838 63.200 -0.001 0.000 1.100 23 S HN -0.200 nan 8.310 nan 0.000 0.482 24 V N 3.303 123.217 119.914 -0.001 0.000 2.448 24 V HA 0.682 4.801 4.120 -0.001 0.000 0.295 24 V C 0.349 176.431 176.094 -0.020 0.000 1.025 24 V CA -0.476 61.819 62.300 -0.008 0.000 0.859 24 V CB 1.376 33.208 31.823 0.016 0.000 0.988 24 V HN 1.041 nan 8.190 nan 0.000 0.431 25 T N 1.083 115.622 114.554 -0.025 0.000 2.926 25 T HA 0.390 4.739 4.350 -0.001 0.000 0.289 25 T C 0.597 175.281 174.700 -0.028 0.000 1.054 25 T CA -0.484 61.602 62.100 -0.023 0.000 1.015 25 T CB 1.911 70.767 68.868 -0.018 0.000 1.167 25 T HN 0.326 nan 8.240 nan 0.000 0.526 26 Q N 0.215 120.002 119.800 -0.022 0.000 2.152 26 Q HA -0.126 4.214 4.340 -0.001 0.000 0.206 26 Q C 1.939 177.928 176.000 -0.017 0.000 0.985 26 Q CA 2.110 57.902 55.803 -0.019 0.000 0.863 26 Q CB -0.515 28.208 28.738 -0.025 0.000 0.904 26 Q HN 0.839 nan 8.270 nan 0.000 0.422 27 E N 0.041 120.229 120.200 -0.019 0.000 2.072 27 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 27 E C 1.368 177.953 176.600 -0.024 0.000 0.985 27 E CA 1.346 57.736 56.400 -0.016 0.000 0.801 27 E CB -0.176 29.515 29.700 -0.015 0.000 0.750 27 E HN 0.407 nan 8.360 nan 0.000 0.452 28 D N -0.206 120.173 120.400 -0.035 0.000 2.190 28 D HA -0.174 4.466 4.640 -0.001 0.000 0.200 28 D C 1.439 177.691 176.300 -0.080 0.000 0.992 28 D CA 0.767 54.734 54.000 -0.054 0.000 0.854 28 D CB 0.009 40.775 40.800 -0.057 0.000 0.936 28 D HN 0.187 nan 8.370 nan 0.000 0.462 29 L N 0.605 121.785 121.223 -0.072 0.000 2.492 29 L HA 0.041 4.380 4.340 -0.001 0.000 0.223 29 L C 0.716 177.568 176.870 -0.029 0.000 1.132 29 L CA 0.696 55.483 54.840 -0.089 0.000 0.850 29 L CB -0.320 41.705 42.059 -0.056 0.000 0.966 29 L HN -0.178 nan 8.230 nan 0.000 0.454 30 K N -0.379 120.019 120.400 -0.003 0.000 2.350 30 K HA 0.228 4.547 4.320 -0.001 0.000 0.279 30 K C -0.426 176.172 176.600 -0.003 0.000 1.027 30 K CA -0.307 55.999 56.287 0.031 0.000 0.969 30 K CB 1.368 33.890 32.500 0.037 0.000 0.954 30 K HN -0.214 nan 8.250 nan 0.000 0.474 31 V N 3.367 123.285 119.914 0.006 0.000 2.432 31 V HA -0.015 4.104 4.120 -0.001 0.000 0.275 31 V C 0.134 176.219 176.094 -0.015 0.000 1.043 31 V CA -0.544 61.743 62.300 -0.021 0.000 0.925 31 V CB 1.240 33.052 31.823 -0.019 0.000 0.985 31 V HN 0.724 nan 8.190 nan 0.000 0.466 32 D N 4.760 125.141 120.400 -0.031 0.000 2.424 32 D HA 0.161 4.801 4.640 -0.001 0.000 0.244 32 D C -0.048 176.234 176.300 -0.030 0.000 1.134 32 D CA 0.235 54.217 54.000 -0.030 0.000 0.881 32 D CB 0.477 41.253 40.800 -0.039 0.000 1.191 32 D HN 0.356 nan 8.370 nan 0.000 0.445 33 R N 3.369 123.845 120.500 -0.040 0.000 2.532 33 R HA 0.263 4.603 4.340 -0.001 0.000 0.297 33 R C -0.773 175.450 176.300 -0.127 0.000 0.984 33 R CA -1.156 54.904 56.100 -0.068 0.000 0.884 33 R CB 1.208 31.485 30.300 -0.038 0.000 1.182 33 R HN 0.389 nan 8.270 nan 0.000 0.442 34 L N 5.049 126.117 121.223 -0.260 0.000 2.615 34 L HA 0.006 4.346 4.340 -0.001 0.000 0.284 34 L C -1.622 175.103 176.870 -0.242 0.000 1.237 34 L CA -0.967 53.628 54.840 -0.410 0.000 0.905 34 L CB -0.440 40.974 42.059 -1.075 0.000 1.149 34 L HN 0.362 nan 8.230 nan 0.000 0.499 35 P HA 0.155 nan 4.420 nan 0.000 0.260 35 P C 0.266 177.651 177.300 0.142 0.000 1.185 35 P CA 0.486 63.608 63.100 0.038 0.000 0.763 35 P CB 0.390 32.113 31.700 0.039 0.000 0.776 36 G N 2.242 111.100 108.800 0.096 0.000 2.716 36 G HA2 0.251 4.210 3.960 -0.001 0.000 0.686 36 G HA3 0.251 4.210 3.960 -0.001 0.000 0.686 36 G C -0.773 174.191 174.900 0.107 0.000 1.337 36 G CA -0.342 44.801 45.100 0.073 0.000 0.829 36 G HN 0.755 nan 8.290 nan 0.000 0.599 37 A N 0.887 123.723 122.820 0.026 0.000 3.005 37 A HA 0.672 4.992 4.320 -0.001 0.000 0.308 37 A C 0.324 177.894 177.584 -0.023 0.000 1.173 37 A CA 0.511 52.571 52.037 0.038 0.000 0.796 37 A CB 0.714 19.754 19.000 0.066 0.000 1.325 37 A HN 0.546 nan 8.150 nan 0.000 0.467 38 D N 0.054 120.381 120.400 -0.121 0.000 2.355 38 D HA 0.112 4.752 4.640 -0.001 0.000 0.206 38 D C -0.151 175.937 176.300 -0.354 0.000 1.010 38 D CA 1.066 54.890 54.000 -0.294 0.000 0.875 38 D CB 0.225 40.739 40.800 -0.476 0.000 0.966 38 D HN 0.643 nan 8.370 nan 0.000 0.512 39 Y N 1.030 121.321 120.300 -0.015 0.000 2.335 39 Y HA 0.356 4.906 4.550 -0.001 0.000 0.323 39 Y C -1.932 173.990 175.900 0.037 0.000 1.224 39 Y CA -2.374 55.735 58.100 0.015 0.000 1.241 39 Y CB 0.408 38.887 38.460 0.032 0.000 1.235 39 Y HN -0.208 nan 8.280 nan 0.000 0.492 40 P HA 0.076 nan 4.420 nan 0.000 0.279 40 P C -0.898 176.490 177.300 0.147 0.000 1.252 40 P CA -0.661 62.513 63.100 0.123 0.000 0.811 40 P CB 0.706 32.453 31.700 0.079 0.000 1.035 41 N N 2.187 120.954 118.700 0.112 0.000 2.420 41 N HA 0.168 4.907 4.740 -0.001 0.000 0.249 41 N C -1.760 173.753 175.510 0.004 0.000 1.033 41 N CA -2.326 50.790 53.050 0.109 0.000 0.944 41 N CB 0.191 38.743 38.487 0.109 0.000 1.113 41 N HN 0.116 nan 8.380 nan 0.000 0.502 42 P HA -0.151 nan 4.420 nan 0.000 0.217 42 P C 1.392 178.609 177.300 -0.138 0.000 1.148 42 P CA 0.976 64.026 63.100 -0.083 0.000 0.828 42 P CB 0.322 31.960 31.700 -0.105 0.000 0.783 43 S N -0.534 115.020 115.700 -0.244 0.000 2.370 43 S HA -0.129 4.341 4.470 -0.001 0.000 0.226 43 S C 1.254 175.788 174.600 -0.109 0.000 1.033 43 S CA 1.160 59.237 58.200 -0.204 0.000 1.011 43 S CB -0.700 62.348 63.200 -0.254 0.000 0.852 43 S HN 0.034 nan 8.310 nan 0.000 0.457 44 K N 1.922 122.272 120.400 -0.084 0.000 3.141 44 K HA 0.202 4.521 4.320 -0.001 0.000 0.248 44 K C 0.035 176.616 176.600 -0.032 0.000 1.282 44 K CA -0.180 56.075 56.287 -0.053 0.000 1.251 44 K CB 0.346 32.820 32.500 -0.043 0.000 1.533 44 K HN 0.264 nan 8.250 nan 0.000 0.409 56 T N -0.125 114.436 114.554 0.011 0.000 2.870 56 T HA 0.233 4.582 4.350 -0.001 0.000 0.300 56 T C -0.339 174.296 174.700 -0.108 0.000 0.989 56 T CA -0.353 61.687 62.100 -0.099 0.000 1.139 56 T CB 0.286 69.034 68.868 -0.199 0.000 0.920 56 T HN 0.417 nan 8.240 nan 0.000 0.537 57 D N 2.181 122.483 120.400 -0.164 0.000 2.229 57 D HA 0.416 5.055 4.640 -0.001 0.000 0.249 57 D C -0.436 175.728 176.300 -0.227 0.000 1.027 57 D CA -0.157 53.813 54.000 -0.050 0.000 0.923 57 D CB 1.102 41.909 40.800 0.011 0.000 1.174 57 D HN 0.653 nan 8.370 nan 0.000 0.443 58 Y N -0.444 119.893 120.300 0.062 0.000 2.662 58 Y HA 0.594 5.144 4.550 -0.001 0.000 0.335 58 Y C -0.103 175.845 175.900 0.079 0.000 1.066 58 Y CA -1.087 57.056 58.100 0.073 0.000 1.116 58 Y CB 2.414 40.913 38.460 0.066 0.000 1.308 58 Y HN 0.161 nan 8.280 nan 0.000 0.502 59 I N 1.311 122.048 120.570 0.278 0.000 2.802 59 I HA 0.384 4.553 4.170 -0.001 0.000 0.298 59 I C -1.300 174.942 176.117 0.207 0.000 1.176 59 I CA -1.085 60.333 61.300 0.197 0.000 1.025 59 I CB 1.888 39.988 38.000 0.167 0.000 1.243 59 I HN 0.613 nan 8.210 nan 0.000 0.424 60 M N 5.800 125.489 119.600 0.148 0.000 2.238 60 M HA 0.054 4.533 4.480 -0.001 0.000 0.350 60 M C 0.422 176.841 176.300 0.198 0.000 1.321 60 M CA 0.287 55.676 55.300 0.149 0.000 1.097 60 M CB 0.498 33.142 32.600 0.074 0.000 1.713 60 M HN 0.646 nan 8.290 nan 0.000 0.455 61 Y N 2.935 123.319 120.300 0.141 0.000 2.256 61 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 61 Y C 0.584 176.578 175.900 0.157 0.000 1.155 61 Y CA 1.465 59.667 58.100 0.170 0.000 1.203 61 Y CB 0.211 38.772 38.460 0.168 0.000 0.980 61 Y HN 0.654 nan 8.280 nan 0.000 0.530 62 N N -0.095 118.611 118.700 0.010 0.000 2.519 62 N HA 0.241 4.981 4.740 -0.001 0.000 0.286 62 N C -2.839 172.627 175.510 -0.074 0.000 1.079 62 N CA -2.321 50.666 53.050 -0.104 0.000 0.878 62 N CB 1.851 40.315 38.487 -0.039 0.000 1.375 62 N HN -0.113 nan 8.380 nan 0.000 0.514 63 P HA 0.226 nan 4.420 nan 0.000 0.257 63 P C -0.315 176.930 177.300 -0.091 0.000 1.325 63 P CA 0.144 63.156 63.100 -0.146 0.000 0.850 63 P CB 0.189 31.728 31.700 -0.267 0.000 1.324 64 R N 1.510 121.970 120.500 -0.066 0.000 2.390 64 R HA 0.353 4.693 4.340 -0.001 0.000 0.291 64 R C -2.283 174.006 176.300 -0.017 0.000 1.070 64 R CA -1.736 54.341 56.100 -0.037 0.000 1.014 64 R CB 0.028 30.312 30.300 -0.027 0.000 1.007 64 R HN 0.082 nan 8.270 nan 0.000 0.466 65 P HA 0.217 nan 4.420 nan 0.000 0.284 65 P C -0.837 176.464 177.300 0.002 0.000 1.258 65 P CA -0.621 62.476 63.100 -0.004 0.000 0.824 65 P CB 1.104 32.801 31.700 -0.006 0.000 1.038 66 R N 0.566 121.069 120.500 0.006 0.000 2.601 66 R HA 0.331 4.671 4.340 -0.001 0.000 0.220 66 R C -0.499 175.804 176.300 0.005 0.000 1.329 66 R CA -0.219 55.885 56.100 0.007 0.000 1.043 66 R CB 0.112 30.419 30.300 0.011 0.000 1.807 66 R HN 0.518 nan 8.270 nan 0.000 0.537 73 N N 1.463 120.166 118.700 0.004 0.000 2.356 73 N HA 0.092 4.832 4.740 -0.001 0.000 0.252 73 N C -2.095 173.417 175.510 0.004 0.000 1.241 73 N CA -0.627 52.425 53.050 0.005 0.000 0.861 73 N CB 0.047 38.538 38.487 0.006 0.000 1.075 73 N HN 0.319 nan 8.380 nan 0.000 0.461 74 P HA 0.044 nan 4.420 nan 0.000 0.268 74 P C -0.826 176.477 177.300 0.004 0.000 1.205 74 P CA -0.014 63.087 63.100 0.002 0.000 0.771 74 P CB 0.688 32.386 31.700 -0.002 0.000 0.858 75 V N 2.263 122.180 119.914 0.005 0.000 2.495 75 V HA 0.264 4.383 4.120 -0.001 0.000 0.298 75 V C 0.558 176.658 176.094 0.011 0.000 1.031 75 V CA -0.632 61.673 62.300 0.008 0.000 0.871 75 V CB 1.644 33.472 31.823 0.009 0.000 0.988 75 V HN 0.653 nan 8.190 nan 0.000 0.432 76 S N 3.112 118.822 115.700 0.017 0.000 2.563 76 S HA 0.058 4.527 4.470 -0.001 0.000 0.284 76 S C 1.024 175.641 174.600 0.029 0.000 1.331 76 S CA 0.010 58.224 58.200 0.023 0.000 1.047 76 S CB 1.243 64.467 63.200 0.041 0.000 0.859 76 S HN 0.631 nan 8.310 nan 0.000 0.514 77 V N 3.782 123.715 119.914 0.031 0.000 3.444 77 V HA 0.133 4.253 4.120 -0.001 0.000 0.271 77 V C 0.821 176.948 176.094 0.055 0.000 1.188 77 V CA 1.442 63.763 62.300 0.035 0.000 1.168 77 V CB -0.269 31.571 31.823 0.029 0.000 0.810 77 V HN 0.812 nan 8.190 nan 0.000 0.500 78 S N -1.025 114.721 115.700 0.076 0.000 2.549 78 S HA 0.589 5.058 4.470 -0.001 0.000 0.280 78 S C -2.271 172.383 174.600 0.089 0.000 1.109 78 S CA -1.046 57.216 58.200 0.104 0.000 0.905 78 S CB 2.176 65.494 63.200 0.198 0.000 1.081 78 S HN 0.112 nan 8.310 nan 0.000 0.477 79 P HA 0.274 nan 4.420 nan 0.000 0.251 79 P C -0.212 177.118 177.300 0.051 0.000 1.223 79 P CA 0.086 63.211 63.100 0.043 0.000 0.796 79 P CB -0.043 31.670 31.700 0.021 0.000 1.068 80 L N 0.401 121.679 121.223 0.092 0.000 2.380 80 L HA 0.265 4.604 4.340 -0.001 0.000 0.273 80 L C 0.393 177.364 176.870 0.170 0.000 1.138 80 L CA -0.273 54.627 54.840 0.101 0.000 0.832 80 L CB 0.411 42.494 42.059 0.039 0.000 1.124 80 L HN -0.129 nan 8.230 nan 0.000 0.454 81 L N 2.274 123.582 121.223 0.140 0.000 2.370 81 L HA 0.574 4.914 4.340 -0.001 0.000 0.266 81 L C -0.935 176.101 176.870 0.278 0.000 1.002 81 L CA -0.607 54.350 54.840 0.195 0.000 0.818 81 L CB 2.450 44.548 42.059 0.065 0.000 1.325 81 L HN 0.648 nan 8.230 nan 0.000 0.418 82 C N 0.670 120.172 119.300 0.336 0.000 2.507 82 C HA 0.358 4.817 4.460 -0.001 0.000 0.319 82 C C 0.158 175.297 174.990 0.249 0.000 1.208 82 C CA -0.861 58.326 59.018 0.281 0.000 1.619 82 C CB 1.512 29.417 27.740 0.275 0.000 2.230 82 C HN 0.747 nan 8.230 nan 0.000 0.492 83 E N 1.692 121.957 120.200 0.109 0.000 2.316 83 E HA 0.354 4.703 4.350 -0.001 0.000 0.275 83 E C -0.990 175.575 176.600 -0.059 0.000 1.029 83 E CA -0.251 56.056 56.400 -0.155 0.000 0.871 83 E CB 0.553 30.146 29.700 -0.179 0.000 1.022 83 E HN 0.547 nan 8.360 nan 0.000 0.418 84 L N 3.528 124.692 121.223 -0.098 0.000 2.331 84 L HA 0.302 4.641 4.340 -0.001 0.000 0.278 84 L C 0.338 177.226 176.870 0.030 0.000 1.106 84 L CA -0.524 54.325 54.840 0.014 0.000 0.824 84 L CB 1.159 43.231 42.059 0.023 0.000 1.142 84 L HN 0.615 nan 8.230 nan 0.000 0.443 85 A N 3.342 126.228 122.820 0.111 0.000 2.401 85 A HA 0.764 5.083 4.320 -0.001 0.000 0.259 85 A C -0.005 177.632 177.584 0.089 0.000 1.103 85 A CA 0.171 52.283 52.037 0.125 0.000 0.789 85 A CB 0.547 19.663 19.000 0.193 0.000 1.035 85 A HN 0.870 nan 8.150 nan 0.000 0.491 86 A N 0.869 123.727 122.820 0.062 0.000 2.597 86 A HA 0.723 5.042 4.320 -0.001 0.000 0.292 86 A C -0.139 177.423 177.584 -0.036 0.000 1.057 86 A CA -0.095 51.950 52.037 0.014 0.000 0.674 86 A CB 0.096 19.094 19.000 -0.003 0.000 1.278 86 A HN 2.470 nan 8.150 nan 0.000 0.416 87 A N 1.441 124.131 122.820 -0.215 0.000 2.498 87 A HA 0.585 4.904 4.320 -0.001 0.000 0.239 87 A C 0.183 177.673 177.584 -0.156 0.000 1.068 87 A CA 0.081 51.849 52.037 -0.447 0.000 0.766 87 A CB 0.001 18.465 19.000 -0.894 0.000 1.003 87 A HN 0.663 nan 8.150 nan 0.000 0.497 88 R N 2.227 122.697 120.500 -0.049 0.000 2.637 88 R HA 0.405 4.744 4.340 -0.001 0.000 0.291 88 R C 0.951 177.270 176.300 0.032 0.000 0.963 88 R CA -0.582 55.523 56.100 0.009 0.000 0.901 88 R CB 1.230 31.558 30.300 0.047 0.000 1.160 88 R HN 0.767 nan 8.270 nan 0.000 0.457 89 S N 1.552 117.265 115.700 0.022 0.000 2.359 89 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 89 S C 0.638 175.272 174.600 0.056 0.000 1.035 89 S CA 1.389 59.606 58.200 0.028 0.000 1.018 89 S CB 0.107 63.318 63.200 0.019 0.000 0.876 89 S HN 0.290 nan 8.310 nan 0.000 0.448 90 R N 0.867 121.405 120.500 0.064 0.000 2.532 90 R HA 0.583 4.922 4.340 -0.001 0.000 0.295 90 R C -0.177 176.195 176.300 0.119 0.000 0.968 90 R CA -0.370 55.781 56.100 0.084 0.000 0.916 90 R CB 1.241 31.573 30.300 0.053 0.000 1.124 90 R HN 0.375 nan 8.270 nan 0.000 0.463 91 I N -1.896 118.775 120.570 0.168 0.000 2.957 91 I HA 0.301 4.470 4.170 -0.001 0.000 0.310 91 I C 1.059 177.301 176.117 0.209 0.000 1.063 91 I CA -0.889 60.527 61.300 0.193 0.000 1.033 91 I CB 2.275 40.417 38.000 0.238 0.000 1.230 91 I HN 0.591 nan 8.210 nan 0.000 0.447 92 H N 2.504 121.590 119.070 0.027 0.000 2.399 92 H HA 0.277 4.832 4.556 -0.001 0.000 0.300 92 H C -0.232 175.007 175.328 -0.149 0.000 1.048 92 H CA 0.603 56.578 56.048 -0.122 0.000 1.370 92 H CB 0.283 29.811 29.762 -0.389 0.000 1.428 92 H HN 0.490 nan 8.280 nan 0.000 0.534 93 F N 1.852 121.862 119.950 0.100 0.000 2.375 93 F HA 0.183 4.710 4.527 -0.001 0.000 0.333 93 F C 1.130 176.679 175.800 -0.417 0.000 1.104 93 F CA -0.549 57.390 58.000 -0.102 0.000 1.149 93 F CB 0.486 39.469 39.000 -0.028 0.000 1.190 93 F HN 0.068 nan 8.300 nan 0.000 0.533 94 N N 4.162 122.532 118.700 -0.549 0.000 2.402 94 N HA 0.084 4.823 4.740 -0.001 0.000 0.259 94 N C -1.926 173.409 175.510 -0.292 0.000 1.167 94 N CA -1.363 51.139 53.050 -0.913 0.000 0.949 94 N CB 0.825 38.769 38.487 -0.905 0.000 1.212 94 N HN 0.198 nan 8.380 nan 0.000 0.493 95 P HA -0.259 nan 4.420 nan 0.000 0.216 95 P C 1.136 178.431 177.300 -0.008 0.000 1.151 95 P CA 2.216 65.331 63.100 0.024 0.000 0.953 95 P CB -0.254 31.517 31.700 0.118 0.000 0.789 96 T N -3.747 110.796 114.554 -0.019 0.000 3.227 96 T HA -0.014 4.335 4.350 -0.001 0.000 0.257 96 T C 0.994 175.677 174.700 -0.028 0.000 1.162 96 T CA 0.742 62.836 62.100 -0.012 0.000 1.051 96 T CB -0.492 68.374 68.868 -0.003 0.000 0.953 96 T HN 0.151 nan 8.240 nan 0.000 0.535 97 E N 1.094 121.263 120.200 -0.052 0.000 2.641 97 E HA 0.094 4.444 4.350 -0.001 0.000 0.224 97 E C 0.720 177.287 176.600 -0.055 0.000 0.951 97 E CA 0.065 56.437 56.400 -0.047 0.000 1.102 97 E CB 0.981 30.653 29.700 -0.047 0.000 1.091 97 E HN 0.639 nan 8.360 nan 0.000 0.507 98 T N 0.270 114.779 114.554 -0.075 0.000 2.869 98 T HA 0.297 4.646 4.350 -0.001 0.000 0.295 98 T C 0.134 174.760 174.700 -0.123 0.000 0.987 98 T CA -0.028 61.994 62.100 -0.129 0.000 1.109 98 T CB 1.362 70.106 68.868 -0.206 0.000 0.932 98 T HN -0.274 nan 8.240 nan 0.000 0.518 99 T N 5.207 119.674 114.554 -0.146 0.000 2.770 99 T HA 0.513 4.863 4.350 -0.001 0.000 0.283 99 T C -0.022 174.594 174.700 -0.141 0.000 0.988 99 T CA -0.491 61.544 62.100 -0.109 0.000 0.957 99 T CB 0.307 69.132 68.868 -0.071 0.000 0.930 99 T HN 0.613 nan 8.240 nan 0.000 0.443 100 I N 2.346 122.857 120.570 -0.099 0.000 2.437 100 I HA 0.626 4.795 4.170 -0.001 0.000 0.298 100 I C 0.844 176.953 176.117 -0.013 0.000 0.984 100 I CA -0.609 60.651 61.300 -0.067 0.000 1.214 100 I CB 1.637 39.648 38.000 0.019 0.000 1.365 100 I HN 0.660 nan 8.210 nan 0.000 0.469 101 G N 6.202 115.030 108.800 0.047 0.000 2.482 101 G HA2 0.815 4.775 3.960 -0.001 0.000 0.317 101 G HA3 0.815 4.775 3.960 -0.001 0.000 0.317 101 G C -1.051 173.985 174.900 0.227 0.000 1.241 101 G CA -0.484 44.696 45.100 0.133 0.000 0.967 101 G HN 0.477 nan 8.290 nan 0.000 0.482 102 I N 0.848 121.538 120.570 0.200 0.000 2.533 102 I HA 0.522 4.691 4.170 -0.001 0.000 0.290 102 I C -0.817 175.452 176.117 0.253 0.000 1.056 102 I CA -1.200 60.232 61.300 0.219 0.000 1.057 102 I CB 2.256 40.313 38.000 0.095 0.000 1.240 102 I HN 0.323 nan 8.210 nan 0.000 0.423 103 V N 4.893 124.944 119.914 0.229 0.000 2.789 103 V HA 0.702 4.822 4.120 -0.001 0.000 0.311 103 V C -0.438 175.690 176.094 0.056 0.000 1.073 103 V CA -0.113 62.285 62.300 0.162 0.000 0.921 103 V CB 2.524 34.437 31.823 0.150 0.000 1.009 103 V HN 0.876 nan 8.190 nan 0.000 0.426 104 T N 3.335 117.903 114.554 0.023 0.000 2.792 104 T HA 0.749 5.098 4.350 -0.001 0.000 0.280 104 T C -0.468 174.215 174.700 -0.030 0.000 0.990 104 T CA -0.534 61.573 62.100 0.011 0.000 0.960 104 T CB 0.805 69.697 68.868 0.040 0.000 0.939 104 T HN 0.802 nan 8.240 nan 0.000 0.439 105 C N 1.813 121.076 119.300 -0.062 0.000 3.044 105 C HA 1.048 5.508 4.460 -0.001 0.000 0.315 105 C C 1.323 176.308 174.990 -0.007 0.000 1.320 105 C CA 0.329 59.294 59.018 -0.089 0.000 1.582 105 C CB 0.906 28.467 27.740 -0.298 0.000 2.039 105 C HN 1.611 nan 8.230 nan 0.000 0.466 106 G N 0.551 109.362 108.800 0.017 0.000 2.642 106 G HA2 0.325 4.284 3.960 -0.001 0.000 0.231 106 G HA3 0.325 4.284 3.960 -0.001 0.000 0.231 106 G C 0.084 175.018 174.900 0.057 0.000 1.338 106 G CA -0.093 45.033 45.100 0.043 0.000 0.883 106 G HN 1.592 nan 8.290 nan 0.000 0.570 107 G N -0.693 108.144 108.800 0.062 0.000 2.684 107 G HA2 0.649 4.608 3.960 -0.001 0.000 0.255 107 G HA3 0.649 4.608 3.960 -0.001 0.000 0.255 107 G C 0.654 175.605 174.900 0.085 0.000 1.219 107 G CA 0.150 45.295 45.100 0.076 0.000 0.901 107 G HN 1.688 nan 8.290 nan 0.000 0.548 108 I N -2.556 118.072 120.570 0.097 0.000 2.783 108 I HA 0.744 4.914 4.170 -0.001 0.000 0.312 108 I C -0.202 175.987 176.117 0.120 0.000 0.988 108 I CA -1.024 60.341 61.300 0.109 0.000 1.182 108 I CB 1.814 39.874 38.000 0.100 0.000 1.368 108 I HN 0.593 nan 8.210 nan 0.000 0.511 109 C N 4.019 123.409 119.300 0.149 0.000 3.181 109 C HA 0.547 5.006 4.460 -0.001 0.000 0.362 109 C C -2.941 172.188 174.990 0.230 0.000 1.125 109 C CA -1.026 58.087 59.018 0.157 0.000 1.265 109 C CB 1.812 29.616 27.740 0.105 0.000 1.632 109 C HN 0.729 nan 8.230 nan 0.000 0.525 110 P HA 0.368 nan 4.420 nan 0.000 0.263 110 P C 0.811 178.312 177.300 0.334 0.000 1.195 110 P CA 2.271 65.495 63.100 0.207 0.000 0.762 110 P CB 0.449 32.241 31.700 0.154 0.000 0.799 111 G N 2.037 110.960 108.800 0.206 0.000 2.211 111 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.201 111 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.201 111 G C 0.717 175.510 174.900 -0.179 0.000 0.997 111 G CA -0.176 44.956 45.100 0.052 0.000 0.652 111 G HN 0.417 nan 8.290 nan 0.000 0.500 112 L N 1.694 122.939 121.223 0.037 0.000 2.013 112 L HA -0.005 4.334 4.340 -0.001 0.000 0.212 112 L C 2.456 179.281 176.870 -0.075 0.000 1.073 112 L CA 2.525 57.359 54.840 -0.010 0.000 0.753 112 L CB -0.869 41.251 42.059 0.101 0.000 0.890 112 L HN 0.389 nan 8.230 nan 0.000 0.432 113 N N -0.792 117.896 118.700 -0.021 0.000 2.331 113 N HA -0.139 4.601 4.740 -0.001 0.000 0.180 113 N C 1.508 176.991 175.510 -0.046 0.000 1.019 113 N CA 0.933 53.978 53.050 -0.009 0.000 0.881 113 N CB -0.170 38.357 38.487 0.067 0.000 0.972 113 N HN 0.429 nan 8.380 nan 0.000 0.435 114 D N 0.429 120.779 120.400 -0.084 0.000 2.149 114 D HA -0.049 4.590 4.640 -0.001 0.000 0.201 114 D C 1.906 178.072 176.300 -0.223 0.000 0.972 114 D CA 0.560 54.483 54.000 -0.127 0.000 0.835 114 D CB 0.421 41.149 40.800 -0.119 0.000 0.966 114 D HN -0.018 nan 8.370 nan 0.000 0.476 115 V N 1.671 121.395 119.914 -0.316 0.000 2.261 115 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 115 V C 2.591 178.534 176.094 -0.252 0.000 1.047 115 V CA 1.209 63.298 62.300 -0.351 0.000 1.015 115 V CB -0.391 31.160 31.823 -0.453 0.000 0.642 115 V HN 0.169 nan 8.190 nan 0.000 0.446 116 I N -0.286 120.176 120.570 -0.180 0.000 2.151 116 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 116 I C 2.774 178.804 176.117 -0.145 0.000 1.080 116 I CA 2.180 63.398 61.300 -0.137 0.000 1.339 116 I CB -0.458 37.489 38.000 -0.089 0.000 1.039 116 I HN 0.243 nan 8.210 nan 0.000 0.409 117 R N 0.556 120.977 120.500 -0.130 0.000 2.081 117 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 117 R C 2.386 178.587 176.300 -0.165 0.000 1.131 117 R CA 1.981 58.007 56.100 -0.124 0.000 0.960 117 R CB -0.092 30.148 30.300 -0.099 0.000 0.856 117 R HN 0.233 nan 8.270 nan 0.000 0.436 118 S N 0.628 116.205 115.700 -0.205 0.000 2.371 118 S HA -0.043 4.427 4.470 -0.001 0.000 0.224 118 S C 1.903 176.350 174.600 -0.254 0.000 1.029 118 S CA 1.095 59.159 58.200 -0.228 0.000 0.978 118 S CB -0.134 62.915 63.200 -0.251 0.000 0.833 118 S HN 0.278 nan 8.310 nan 0.000 0.466 119 I N 1.592 121.979 120.570 -0.305 0.000 2.127 119 I HA -0.244 3.925 4.170 -0.001 0.000 0.241 119 I C 2.568 178.547 176.117 -0.230 0.000 1.075 119 I CA 1.325 62.398 61.300 -0.378 0.000 1.334 119 I CB -1.047 36.666 38.000 -0.477 0.000 1.040 119 I HN 0.274 nan 8.210 nan 0.000 0.405 120 T N 1.521 115.973 114.554 -0.169 0.000 2.607 120 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 120 T C 1.939 176.584 174.700 -0.091 0.000 1.049 120 T CA 1.517 63.551 62.100 -0.110 0.000 1.162 120 T CB -0.475 68.333 68.868 -0.102 0.000 0.863 120 T HN 0.245 nan 8.240 nan 0.000 0.424 121 L N 0.625 121.785 121.223 -0.105 0.000 2.093 121 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 121 L C 2.915 179.738 176.870 -0.079 0.000 1.085 121 L CA 1.180 55.969 54.840 -0.084 0.000 0.755 121 L CB -1.095 40.905 42.059 -0.098 0.000 0.904 121 L HN 0.331 nan 8.230 nan 0.000 0.435 122 T N -0.331 114.155 114.554 -0.113 0.000 2.777 122 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 122 T C 1.876 176.583 174.700 0.011 0.000 1.040 122 T CA 1.292 63.335 62.100 -0.094 0.000 1.141 122 T CB -0.533 68.219 68.868 -0.192 0.000 0.868 122 T HN 0.545 nan 8.240 nan 0.000 0.444 123 G N 1.381 110.171 108.800 -0.016 0.000 2.433 123 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.216 123 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.216 123 G C 1.532 176.467 174.900 0.058 0.000 1.186 123 G CA 0.545 45.668 45.100 0.038 0.000 0.779 123 G HN 0.477 nan 8.290 nan 0.000 0.543 124 I N 0.604 121.181 120.570 0.011 0.000 2.286 124 I HA -0.096 4.073 4.170 -0.001 0.000 0.245 124 I C 2.437 178.558 176.117 0.005 0.000 1.104 124 I CA 0.798 62.104 61.300 0.009 0.000 1.397 124 I CB -0.118 37.882 38.000 -0.001 0.000 1.072 124 I HN 0.077 nan 8.210 nan 0.000 0.417 125 N N 0.096 118.790 118.700 -0.010 0.000 2.220 125 N HA -0.047 4.692 4.740 -0.001 0.000 0.182 125 N C 1.812 177.298 175.510 -0.041 0.000 1.023 125 N CA 1.023 54.058 53.050 -0.026 0.000 0.856 125 N CB -0.185 38.278 38.487 -0.039 0.000 0.997 125 N HN 0.091 nan 8.380 nan 0.000 0.429 126 V N -0.388 119.501 119.914 -0.043 0.000 2.379 126 V HA -0.068 4.051 4.120 -0.001 0.000 0.243 126 V C 1.275 177.214 176.094 -0.257 0.000 1.035 126 V CA 1.240 63.453 62.300 -0.146 0.000 1.035 126 V CB -0.457 31.275 31.823 -0.152 0.000 0.673 126 V HN 0.215 nan 8.190 nan 0.000 0.457 127 Y N -0.613 119.680 120.300 -0.011 0.000 2.478 127 Y HA 0.283 4.833 4.550 -0.000 0.000 0.261 127 Y C 1.392 177.286 175.900 -0.010 0.000 1.127 127 Y CA 0.258 58.359 58.100 0.002 0.000 1.288 127 Y CB -0.122 38.342 38.460 0.007 0.000 1.084 127 Y HN 0.331 nan 8.280 nan 0.000 0.530 128 N N 0.970 119.724 118.700 0.092 0.000 2.740 128 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 128 N C -0.191 175.346 175.510 0.046 0.000 1.062 128 N CA 0.036 53.112 53.050 0.044 0.000 0.704 128 N CB -0.830 37.669 38.487 0.019 0.000 0.968 128 N HN 0.154 nan 8.380 nan 0.000 0.547 129 V N -1.687 118.261 119.914 0.057 0.000 3.332 129 V HA -0.027 4.092 4.120 -0.001 0.000 0.305 129 V C 1.740 177.833 176.094 -0.003 0.000 1.114 129 V CA 0.608 62.919 62.300 0.019 0.000 1.194 129 V CB 0.884 32.703 31.823 -0.005 0.000 1.027 129 V HN 0.298 nan 8.190 nan 0.000 0.492 130 K N 1.737 122.124 120.400 -0.020 0.000 1.985 130 K HA -0.053 4.267 4.320 -0.001 0.000 0.210 130 K C 1.040 177.628 176.600 -0.020 0.000 1.047 130 K CA 2.030 58.305 56.287 -0.021 0.000 0.932 130 K CB 0.063 32.546 32.500 -0.029 0.000 0.716 130 K HN 0.961 nan 8.250 nan 0.000 0.439 131 R N -1.650 118.832 120.500 -0.030 0.000 2.710 131 R HA 0.425 4.764 4.340 -0.001 0.000 0.270 131 R C -1.710 174.564 176.300 -0.043 0.000 1.021 131 R CA -1.049 55.034 56.100 -0.029 0.000 0.889 131 R CB 1.642 31.924 30.300 -0.030 0.000 1.243 131 R HN -0.144 nan 8.270 nan 0.000 0.464 132 V N 2.691 122.577 119.914 -0.046 0.000 2.448 132 V HA 0.496 4.616 4.120 -0.001 0.000 0.295 132 V C -0.206 175.818 176.094 -0.116 0.000 1.025 132 V CA -0.682 61.578 62.300 -0.067 0.000 0.859 132 V CB 1.546 33.335 31.823 -0.057 0.000 0.988 132 V HN 0.593 nan 8.190 nan 0.000 0.431 133 I N 3.345 123.812 120.570 -0.172 0.000 2.404 133 I HA 0.643 4.812 4.170 -0.001 0.000 0.293 133 I C 0.726 176.600 176.117 -0.404 0.000 0.992 133 I CA -0.263 60.838 61.300 -0.331 0.000 1.149 133 I CB 1.927 39.645 38.000 -0.471 0.000 1.315 133 I HN 0.731 nan 8.210 nan 0.000 0.446 134 G N 5.591 114.155 108.800 -0.394 0.000 2.335 134 G HA2 0.619 4.578 3.960 -0.001 0.000 0.316 134 G HA3 0.619 4.578 3.960 -0.001 0.000 0.316 134 G C -1.094 173.577 174.900 -0.383 0.000 1.129 134 G CA -0.243 44.678 45.100 -0.298 0.000 0.899 134 G HN 0.273 nan 8.290 nan 0.000 0.448 135 F N 1.946 121.889 119.950 -0.012 0.000 2.421 135 F HA 0.485 5.012 4.527 -0.000 0.000 0.337 135 F C 0.896 176.691 175.800 -0.010 0.000 1.105 135 F CA -0.913 57.093 58.000 0.009 0.000 1.049 135 F CB 1.538 40.565 39.000 0.045 0.000 1.139 135 F HN 0.114 nan 8.300 nan 0.000 0.479 136 R N 2.538 123.157 120.500 0.197 0.000 2.441 136 R HA 0.275 4.614 4.340 -0.001 0.000 0.284 136 R C -0.643 175.768 176.300 0.185 0.000 1.070 136 R CA -0.782 55.297 56.100 -0.036 0.000 1.047 136 R CB -0.129 30.134 30.300 -0.061 0.000 1.016 136 R HN 0.664 nan 8.270 nan 0.000 0.477 137 F N 0.410 120.481 119.950 0.202 0.000 2.905 137 F HA -0.254 4.273 4.527 -0.000 0.000 0.291 137 F C 1.381 177.299 175.800 0.197 0.000 1.002 137 F CA 1.340 59.425 58.000 0.143 0.000 0.978 137 F CB -2.197 36.810 39.000 0.011 0.000 1.036 137 F HN 1.029 nan 8.300 nan 0.000 0.820 138 G N -0.473 108.459 108.800 0.219 0.000 2.574 138 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.282 138 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.282 138 G C 0.490 175.495 174.900 0.174 0.000 1.257 138 G CA 0.382 45.539 45.100 0.094 0.000 0.956 138 G HN 0.386 nan 8.290 nan 0.000 0.560 139 Y N -0.504 119.905 120.300 0.181 0.000 2.333 139 Y HA 0.069 4.619 4.550 -0.001 0.000 0.290 139 Y C 2.546 178.520 175.900 0.124 0.000 1.144 139 Y CA 1.427 59.587 58.100 0.099 0.000 1.228 139 Y CB -0.629 37.868 38.460 0.063 0.000 0.985 139 Y HN 0.592 nan 8.280 nan 0.000 0.542 140 W N 0.856 122.274 121.300 0.198 0.000 2.313 140 W HA -0.197 4.462 4.660 -0.002 0.000 0.293 140 W C 2.260 178.868 176.519 0.148 0.000 1.216 140 W CA 2.007 59.442 57.345 0.151 0.000 1.223 140 W CB -0.547 29.006 29.460 0.155 0.000 1.138 140 W HN 0.035 nan 8.180 nan 0.000 0.535 141 G N -0.271 108.736 108.800 0.346 0.000 2.679 141 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.212 141 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.212 141 G C 0.951 175.822 174.900 -0.047 0.000 1.137 141 G CA 0.559 45.769 45.100 0.184 0.000 0.787 141 G HN 0.244 nan 8.290 nan 0.000 0.534 142 L N 1.215 122.330 121.223 -0.179 0.000 2.616 142 L HA 0.248 4.587 4.340 -0.001 0.000 0.229 142 L C 1.776 178.487 176.870 -0.266 0.000 1.110 142 L CA 0.153 54.778 54.840 -0.358 0.000 0.884 142 L CB 0.330 42.162 42.059 -0.377 0.000 1.115 142 L HN 0.203 nan 8.230 nan 0.000 0.481 143 S N -1.417 114.111 115.700 -0.287 0.000 2.600 143 S HA 0.052 4.521 4.470 -0.001 0.000 0.265 143 S C 1.344 175.782 174.600 -0.269 0.000 1.325 143 S CA -0.407 57.626 58.200 -0.278 0.000 1.002 143 S CB 0.886 63.882 63.200 -0.341 0.000 0.921 143 S HN 0.202 nan 8.310 nan 0.000 0.554 144 K N 1.072 121.358 120.400 -0.190 0.000 2.032 144 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 144 K C 2.191 178.690 176.600 -0.169 0.000 1.048 144 K CA 1.773 57.977 56.287 -0.139 0.000 0.927 144 K CB -0.369 32.076 32.500 -0.091 0.000 0.712 144 K HN 0.746 nan 8.250 nan 0.000 0.441 145 K N -0.393 119.880 120.400 -0.212 0.000 2.002 145 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 145 K C 2.119 178.484 176.600 -0.392 0.000 1.048 145 K CA 1.804 57.963 56.287 -0.213 0.000 0.930 145 K CB -0.489 31.929 32.500 -0.138 0.000 0.714 145 K HN 0.313 nan 8.250 nan 0.000 0.438 146 G N 0.424 108.708 108.800 -0.861 0.000 2.442 146 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.219 146 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.219 146 G C 1.497 176.139 174.900 -0.429 0.000 1.141 146 G CA 1.240 45.552 45.100 -1.314 0.000 0.763 146 G HN 0.526 nan 8.290 nan 0.000 0.554 147 S N 1.218 116.772 115.700 -0.243 0.000 2.440 147 S HA -0.255 4.215 4.470 -0.001 0.000 0.240 147 S C 2.207 176.825 174.600 0.029 0.000 1.014 147 S CA 1.761 59.950 58.200 -0.017 0.000 0.980 147 S CB -0.513 62.676 63.200 -0.019 0.000 0.775 147 S HN 0.771 nan 8.310 nan 0.000 0.499 148 Q N 1.628 121.421 119.800 -0.012 0.000 2.291 148 Q HA -0.084 4.255 4.340 -0.001 0.000 0.205 148 Q C 1.790 177.829 176.000 0.066 0.000 0.970 148 Q CA 1.565 57.386 55.803 0.029 0.000 0.876 148 Q CB -1.093 27.662 28.738 0.028 0.000 0.935 148 Q HN 0.744 nan 8.270 nan 0.000 0.455 149 T N -2.695 111.921 114.554 0.102 0.000 3.086 149 T HA 0.515 4.864 4.350 -0.001 0.000 0.250 149 T C 0.745 175.501 174.700 0.094 0.000 1.074 149 T CA -0.090 62.098 62.100 0.147 0.000 0.988 149 T CB 0.182 69.232 68.868 0.303 0.000 0.988 149 T HN 0.407 nan 8.240 nan 0.000 0.530 150 A N 2.231 125.094 122.820 0.071 0.000 2.520 150 A HA 0.570 4.889 4.320 -0.001 0.000 0.235 150 A C 0.468 178.001 177.584 -0.086 0.000 1.065 150 A CA -0.560 51.455 52.037 -0.036 0.000 0.764 150 A CB -0.344 18.604 19.000 -0.085 0.000 1.002 150 A HN 0.881 nan 8.150 nan 0.000 0.502 151 I N -1.410 119.067 120.570 -0.155 0.000 2.957 151 I HA 0.682 4.851 4.170 -0.001 0.000 0.310 151 I C -0.247 175.774 176.117 -0.161 0.000 1.063 151 I CA -0.843 60.383 61.300 -0.122 0.000 1.033 151 I CB 2.030 39.963 38.000 -0.111 0.000 1.230 151 I HN 0.695 nan 8.210 nan 0.000 0.447 152 E N 4.014 124.153 120.200 -0.102 0.000 2.174 152 E HA 0.452 4.801 4.350 -0.001 0.000 0.282 152 E C -1.424 175.101 176.600 -0.125 0.000 0.992 152 E CA -0.747 55.602 56.400 -0.085 0.000 0.803 152 E CB 1.424 31.125 29.700 0.001 0.000 1.090 152 E HN 0.583 nan 8.360 nan 0.000 0.396 153 L N 5.697 126.828 121.223 -0.154 0.000 2.276 153 L HA 0.365 4.704 4.340 -0.001 0.000 0.286 153 L C -0.296 176.489 176.870 -0.141 0.000 1.061 153 L CA -0.520 54.187 54.840 -0.222 0.000 0.807 153 L CB 0.418 42.377 42.059 -0.168 0.000 1.177 153 L HN 0.658 nan 8.230 nan 0.000 0.429 154 H N 0.059 119.099 119.070 -0.051 0.000 2.949 154 H HA 0.522 5.077 4.556 -0.002 0.000 0.356 154 H C 0.406 175.713 175.328 -0.034 0.000 1.212 154 H CA -1.257 54.766 56.048 -0.042 0.000 1.136 154 H CB 0.773 30.513 29.762 -0.036 0.000 1.869 154 H HN 0.268 nan 8.280 nan 0.000 0.556 155 R N 0.491 121.080 120.500 0.148 0.000 2.159 155 R HA -0.204 4.135 4.340 -0.001 0.000 0.249 155 R C 2.122 178.489 176.300 0.111 0.000 1.136 155 R CA 2.106 58.256 56.100 0.083 0.000 0.951 155 R CB -0.982 29.353 30.300 0.059 0.000 0.876 155 R HN 0.859 nan 8.270 nan 0.000 0.440 156 G N 0.675 109.630 108.800 0.259 0.000 2.462 156 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.220 156 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.220 156 G C 1.553 176.508 174.900 0.092 0.000 1.121 156 G CA 0.798 46.022 45.100 0.205 0.000 0.758 156 G HN 0.218 nan 8.290 nan 0.000 0.559 157 R N 0.120 120.572 120.500 -0.079 0.000 2.119 157 R HA 0.041 4.381 4.340 -0.001 0.000 0.222 157 R C 2.330 178.569 176.300 -0.102 0.000 1.088 157 R CA 1.461 57.434 56.100 -0.211 0.000 0.984 157 R CB -0.131 29.853 30.300 -0.526 0.000 0.884 157 R HN 0.365 nan 8.270 nan 0.000 0.447 158 V N -3.454 116.420 119.914 -0.067 0.000 3.578 158 V HA 0.212 4.331 4.120 -0.001 0.000 0.290 158 V C 1.276 177.400 176.094 0.051 0.000 1.376 158 V CA 0.524 62.810 62.300 -0.023 0.000 1.083 158 V CB 0.320 32.108 31.823 -0.058 0.000 0.911 158 V HN 0.076 nan 8.190 nan 0.000 0.433 159 T N 2.257 116.850 114.554 0.066 0.000 2.685 159 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 159 T C 1.466 176.323 174.700 0.260 0.000 1.034 159 T CA 2.630 64.798 62.100 0.113 0.000 1.149 159 T CB -0.320 68.608 68.868 0.100 0.000 0.860 159 T HN 0.569 nan 8.240 nan 0.000 0.449 160 N N 0.096 118.968 118.700 0.286 0.000 2.170 160 N HA 0.249 4.989 4.740 -0.001 0.000 0.222 160 N C 1.447 177.229 175.510 0.454 0.000 1.218 160 N CA -0.115 53.178 53.050 0.406 0.000 0.889 160 N CB 0.099 38.751 38.487 0.274 0.000 1.083 160 N HN 0.557 nan 8.380 nan 0.000 0.520 161 I N -0.998 119.794 120.570 0.369 0.000 2.614 161 I HA -0.152 4.018 4.170 -0.001 0.000 0.258 161 I C 1.692 177.999 176.117 0.316 0.000 1.189 161 I CA 1.168 62.672 61.300 0.340 0.000 1.462 161 I CB -0.616 37.471 38.000 0.144 0.000 1.092 161 I HN 0.103 nan 8.210 nan 0.000 0.442 162 H N -0.586 118.523 119.070 0.064 0.000 2.560 162 H HA -0.066 4.489 4.556 -0.002 0.000 0.283 162 H C 1.300 176.500 175.328 -0.215 0.000 1.028 162 H CA 1.312 57.303 56.048 -0.095 0.000 1.221 162 H CB -0.939 28.712 29.762 -0.184 0.000 1.363 162 H HN 0.488 nan 8.280 nan 0.000 0.594 163 H N -0.841 117.957 119.070 -0.453 0.000 2.539 163 H HA 0.162 4.717 4.556 -0.002 0.000 0.267 163 H C -0.626 174.247 175.328 -0.757 0.000 0.982 163 H CA 0.146 55.789 56.048 -0.675 0.000 1.146 163 H CB 0.194 29.420 29.762 -0.893 0.000 1.382 163 H HN 0.400 nan 8.280 nan 0.000 0.577 164 Y N -0.686 119.622 120.300 0.014 0.000 2.485 164 Y HA 0.511 5.059 4.550 -0.002 0.000 0.345 164 Y C 0.984 176.896 175.900 0.020 0.000 0.998 164 Y CA -1.305 56.807 58.100 0.021 0.000 1.059 164 Y CB 1.409 39.880 38.460 0.018 0.000 1.234 164 Y HN 0.029 nan 8.280 nan 0.000 0.461 165 G N 0.118 109.017 108.800 0.164 0.000 2.588 165 G HA2 0.483 4.443 3.960 -0.001 0.000 0.281 165 G HA3 0.483 4.443 3.960 -0.001 0.000 0.281 165 G C 0.349 175.322 174.900 0.122 0.000 1.236 165 G CA 0.091 45.263 45.100 0.120 0.000 0.969 165 G HN 1.197 nan 8.290 nan 0.000 0.504 166 G N -1.671 107.190 108.800 0.101 0.000 2.642 166 G HA2 0.239 4.198 3.960 -0.001 0.000 0.231 166 G HA3 0.239 4.198 3.960 -0.001 0.000 0.231 166 G C 0.149 175.094 174.900 0.074 0.000 1.338 166 G CA 0.704 45.854 45.100 0.083 0.000 0.883 166 G HN 1.921 nan 8.290 nan 0.000 0.570 167 T N -0.790 113.793 114.554 0.048 0.000 2.928 167 T HA 0.568 4.917 4.350 -0.001 0.000 0.296 167 T C 1.773 176.459 174.700 -0.023 0.000 1.000 167 T CA 0.302 62.414 62.100 0.021 0.000 0.989 167 T CB 0.871 69.754 68.868 0.025 0.000 1.005 167 T HN 1.670 nan 8.240 nan 0.000 0.442 168 I N 2.752 123.296 120.570 -0.043 0.000 2.454 168 I HA 0.013 4.182 4.170 -0.001 0.000 0.254 168 I C 1.196 177.229 176.117 -0.141 0.000 1.156 168 I CA 1.071 62.319 61.300 -0.087 0.000 1.433 168 I CB -0.284 37.660 38.000 -0.093 0.000 1.082 168 I HN 0.431 nan 8.210 nan 0.000 0.432 169 L N 1.716 122.858 121.223 -0.135 0.000 2.156 169 L HA 0.295 4.634 4.340 -0.001 0.000 0.208 169 L C 1.383 178.042 176.870 -0.351 0.000 1.095 169 L CA 1.293 56.016 54.840 -0.195 0.000 0.770 169 L CB -1.752 40.245 42.059 -0.103 0.000 0.914 169 L HN 0.676 nan 8.230 nan 0.000 0.439 170 G N -1.100 107.569 108.800 -0.217 0.000 2.781 170 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.683 170 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.683 170 G C -0.362 174.551 174.900 0.020 0.000 1.390 170 G CA -0.112 44.900 45.100 -0.146 0.000 0.850 170 G HN 0.477 nan 8.290 nan 0.000 0.557 171 S N -1.222 114.609 115.700 0.218 0.000 2.685 171 S HA 1.004 5.473 4.470 -0.001 0.000 0.282 171 S C -0.043 174.682 174.600 0.208 0.000 1.159 171 S CA 1.121 59.422 58.200 0.168 0.000 0.833 171 S CB 1.624 64.881 63.200 0.095 0.000 1.151 171 S HN 2.702 nan 8.310 nan 0.000 0.485 172 S N 0.924 116.704 115.700 0.134 0.000 2.611 172 S HA 0.770 5.240 4.470 -0.001 0.000 0.268 172 S C -1.454 173.196 174.600 0.085 0.000 1.156 172 S CA -0.950 57.309 58.200 0.097 0.000 0.817 172 S CB 1.575 64.849 63.200 0.123 0.000 1.122 172 S HN 0.850 nan 8.310 nan 0.000 0.466 173 R N -0.409 120.134 120.500 0.071 0.000 2.803 173 R HA 0.827 5.166 4.340 -0.001 0.000 0.276 173 R C 0.101 176.462 176.300 0.101 0.000 0.978 173 R CA 0.955 57.103 56.100 0.080 0.000 0.939 173 R CB 1.590 31.923 30.300 0.056 0.000 1.179 173 R HN 1.917 nan 8.270 nan 0.000 0.472 174 G N 2.544 111.412 108.800 0.114 0.000 2.712 174 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.686 174 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.686 174 G C -2.788 172.202 174.900 0.151 0.000 1.181 174 G CA -1.143 44.027 45.100 0.116 0.000 0.762 174 G HN 0.497 nan 8.290 nan 0.000 0.641 175 P HA 0.527 nan 4.420 nan 0.000 0.276 175 P C -0.468 176.889 177.300 0.094 0.000 1.252 175 P CA -0.372 62.789 63.100 0.101 0.000 0.802 175 P CB 0.863 32.593 31.700 0.051 0.000 1.035 176 Q N -0.072 119.753 119.800 0.042 0.000 2.496 176 Q HA 0.285 4.625 4.340 -0.001 0.000 0.286 176 Q C -0.922 175.045 176.000 -0.054 0.000 1.103 176 Q CA -0.646 55.161 55.803 0.007 0.000 0.813 176 Q CB 1.273 30.016 28.738 0.007 0.000 1.444 176 Q HN 0.410 nan 8.270 nan 0.000 0.443 177 D N 1.597 121.962 120.400 -0.058 0.000 2.338 177 D HA 0.131 4.770 4.640 -0.001 0.000 0.255 177 D C -1.705 174.533 176.300 -0.102 0.000 1.237 177 D CA -1.714 52.245 54.000 -0.069 0.000 0.883 177 D CB 1.119 41.887 40.800 -0.055 0.000 1.087 177 D HN 0.047 nan 8.370 nan 0.000 0.485 178 P HA -0.130 nan 4.420 nan 0.000 0.218 178 P C 0.873 178.109 177.300 -0.108 0.000 1.146 178 P CA 1.282 64.302 63.100 -0.133 0.000 0.813 178 P CB 0.341 31.972 31.700 -0.115 0.000 0.778 179 K N -0.372 119.978 120.400 -0.083 0.000 2.103 179 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 179 K C 2.063 178.618 176.600 -0.075 0.000 1.052 179 K CA 1.026 57.271 56.287 -0.069 0.000 0.945 179 K CB -0.206 32.263 32.500 -0.052 0.000 0.722 179 K HN 0.215 nan 8.250 nan 0.000 0.443 180 E N 0.491 120.641 120.200 -0.084 0.000 2.051 180 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 180 E C 2.048 178.577 176.600 -0.118 0.000 0.991 180 E CA 1.197 57.541 56.400 -0.093 0.000 0.799 180 E CB -0.062 29.579 29.700 -0.099 0.000 0.748 180 E HN 0.303 nan 8.360 nan 0.000 0.449 181 M N 0.513 120.028 119.600 -0.142 0.000 2.159 181 M HA -0.143 4.336 4.480 -0.001 0.000 0.263 181 M C 2.434 178.636 176.300 -0.164 0.000 1.063 181 M CA 1.132 56.322 55.300 -0.184 0.000 1.110 181 M CB -0.193 32.277 32.600 -0.217 0.000 1.374 181 M HN 0.011 nan 8.290 nan 0.000 0.411 182 V N 0.166 120.006 119.914 -0.123 0.000 2.548 182 V HA -0.211 3.908 4.120 -0.001 0.000 0.249 182 V C 1.668 177.721 176.094 -0.069 0.000 1.055 182 V CA 1.524 63.769 62.300 -0.091 0.000 1.065 182 V CB -0.734 31.045 31.823 -0.072 0.000 0.681 182 V HN 0.353 nan 8.190 nan 0.000 0.462 183 D N 0.440 120.800 120.400 -0.068 0.000 2.106 183 D HA -0.175 4.464 4.640 -0.001 0.000 0.191 183 D C 2.290 178.562 176.300 -0.046 0.000 0.997 183 D CA 2.133 56.103 54.000 -0.051 0.000 0.834 183 D CB -0.518 40.250 40.800 -0.053 0.000 0.956 183 D HN 0.377 nan 8.370 nan 0.000 0.448 184 T N 1.131 115.641 114.554 -0.072 0.000 2.684 184 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 184 T C 2.235 176.926 174.700 -0.015 0.000 1.036 184 T CA 0.642 62.708 62.100 -0.056 0.000 1.148 184 T CB -0.376 68.413 68.868 -0.132 0.000 0.863 184 T HN 0.129 nan 8.240 nan 0.000 0.436 185 L N 0.637 121.826 121.223 -0.055 0.000 2.042 185 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 185 L C 2.796 179.677 176.870 0.018 0.000 1.076 185 L CA 1.481 56.318 54.840 -0.005 0.000 0.749 185 L CB -0.592 41.442 42.059 -0.042 0.000 0.893 185 L HN 0.346 nan 8.230 nan 0.000 0.432 186 E N -0.108 120.092 120.200 -0.000 0.000 2.028 186 E HA -0.241 4.109 4.350 -0.001 0.000 0.191 186 E C 2.285 178.893 176.600 0.014 0.000 0.988 186 E CA 0.928 57.331 56.400 0.006 0.000 0.799 186 E CB -0.110 29.588 29.700 -0.003 0.000 0.755 186 E HN 0.335 nan 8.360 nan 0.000 0.447 187 R N 0.602 121.109 120.500 0.012 0.000 2.105 187 R HA -0.166 4.174 4.340 -0.001 0.000 0.239 187 R C 1.760 178.077 176.300 0.028 0.000 1.135 187 R CA 1.105 57.214 56.100 0.016 0.000 0.967 187 R CB 0.014 30.321 30.300 0.012 0.000 0.861 187 R HN 0.073 nan 8.270 nan 0.000 0.442 188 L N -0.251 121.001 121.223 0.049 0.000 2.567 188 L HA 0.280 4.620 4.340 -0.001 0.000 0.225 188 L C 1.148 178.040 176.870 0.036 0.000 1.119 188 L CA 1.393 56.267 54.840 0.058 0.000 0.871 188 L CB 0.167 42.298 42.059 0.121 0.000 1.036 188 L HN 0.526 nan 8.230 nan 0.000 0.459 189 G N -0.348 108.470 108.800 0.029 0.000 2.149 189 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.235 189 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.235 189 G C 0.234 175.133 174.900 -0.001 0.000 1.018 189 G CA 0.177 45.284 45.100 0.012 0.000 0.728 189 G HN 0.099 nan 8.290 nan 0.000 0.508 190 V N 0.041 119.964 119.914 0.016 0.000 2.572 190 V HA 0.218 4.337 4.120 -0.001 0.000 0.291 190 V C 1.351 177.403 176.094 -0.069 0.000 1.039 190 V CA 1.001 63.296 62.300 -0.009 0.000 1.055 190 V CB 1.245 33.108 31.823 0.067 0.000 0.969 190 V HN 0.481 nan 8.190 nan 0.000 0.482 191 N N 3.471 122.059 118.700 -0.187 0.000 2.414 191 N HA 0.359 5.098 4.740 -0.001 0.000 0.177 191 N C -0.241 174.967 175.510 -0.503 0.000 1.062 191 N CA 0.179 53.022 53.050 -0.345 0.000 0.890 191 N CB 0.537 38.660 38.487 -0.606 0.000 1.070 191 N HN 0.573 nan 8.380 nan 0.000 0.454 192 I N 1.222 121.521 120.570 -0.452 0.000 2.534 192 I HA 0.251 4.420 4.170 -0.001 0.000 0.288 192 I C -1.314 174.601 176.117 -0.336 0.000 1.077 192 I CA -0.533 60.486 61.300 -0.468 0.000 1.051 192 I CB 2.734 40.325 38.000 -0.682 0.000 1.234 192 I HN -0.057 nan 8.210 nan 0.000 0.425 193 L N 6.377 127.449 121.223 -0.252 0.000 2.265 193 L HA 0.514 4.854 4.340 -0.001 0.000 0.289 193 L C -1.242 175.533 176.870 -0.158 0.000 1.033 193 L CA -0.493 54.293 54.840 -0.091 0.000 0.814 193 L CB 0.868 42.934 42.059 0.011 0.000 1.203 193 L HN 0.436 nan 8.230 nan 0.000 0.423 194 F N 2.210 122.220 119.950 0.100 0.000 2.404 194 F HA 0.238 4.764 4.527 -0.001 0.000 0.358 194 F C 0.849 176.726 175.800 0.129 0.000 1.120 194 F CA -0.504 57.567 58.000 0.119 0.000 1.144 194 F CB 1.514 40.544 39.000 0.050 0.000 1.133 194 F HN 0.376 nan 8.300 nan 0.000 0.495 195 T N 1.099 115.841 114.554 0.313 0.000 2.753 195 T HA 0.612 4.962 4.350 -0.001 0.000 0.297 195 T C -0.513 174.304 174.700 0.195 0.000 0.981 195 T CA -0.789 61.440 62.100 0.216 0.000 0.956 195 T CB 0.687 69.685 68.868 0.217 0.000 0.936 195 T HN 0.218 nan 8.240 nan 0.000 0.463 196 V N 3.547 123.548 119.914 0.144 0.000 2.350 196 V HA 0.862 4.981 4.120 -0.001 0.000 0.276 196 V C 0.864 177.027 176.094 0.116 0.000 1.028 196 V CA 0.078 62.472 62.300 0.157 0.000 0.860 196 V CB 0.357 32.265 31.823 0.141 0.000 0.990 196 V HN 1.381 nan 8.190 nan 0.000 0.453 197 G N 3.235 112.113 108.800 0.129 0.000 2.333 197 G HA2 0.530 4.490 3.960 -0.001 0.000 0.288 197 G HA3 0.530 4.490 3.960 -0.001 0.000 0.288 197 G C -0.218 174.722 174.900 0.067 0.000 1.286 197 G CA -0.015 45.133 45.100 0.080 0.000 0.865 197 G HN 0.906 nan 8.290 nan 0.000 0.506 198 G N -1.130 107.700 108.800 0.049 0.000 2.574 198 G HA2 0.428 4.387 3.960 -0.001 0.000 0.248 198 G HA3 0.428 4.387 3.960 -0.001 0.000 0.248 198 G C 0.734 175.667 174.900 0.054 0.000 1.422 198 G CA 1.078 46.203 45.100 0.041 0.000 1.051 198 G HN 0.713 nan 8.290 nan 0.000 0.560 199 D N -0.727 119.701 120.400 0.047 0.000 2.106 199 D HA -0.093 4.546 4.640 -0.001 0.000 0.191 199 D C 2.507 178.846 176.300 0.066 0.000 0.997 199 D CA 2.327 56.358 54.000 0.051 0.000 0.834 199 D CB -0.629 40.197 40.800 0.043 0.000 0.956 199 D HN 0.358 nan 8.370 nan 0.000 0.448 200 G N -1.026 107.817 108.800 0.070 0.000 2.459 200 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 200 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 200 G C 1.723 176.708 174.900 0.142 0.000 1.183 200 G CA 1.750 46.907 45.100 0.095 0.000 0.776 200 G HN 0.334 nan 8.290 nan 0.000 0.552 201 T N 1.099 115.734 114.554 0.135 0.000 2.665 201 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 201 T C 2.482 177.312 174.700 0.217 0.000 1.035 201 T CA 1.668 63.877 62.100 0.181 0.000 1.151 201 T CB -0.228 68.676 68.868 0.061 0.000 0.862 201 T HN 0.212 nan 8.240 nan 0.000 0.438 202 Q N 0.847 120.725 119.800 0.130 0.000 2.119 202 Q HA 0.055 4.394 4.340 -0.001 0.000 0.201 202 Q C 2.467 178.512 176.000 0.075 0.000 0.972 202 Q CA 1.109 56.970 55.803 0.097 0.000 0.847 202 Q CB -0.404 28.368 28.738 0.056 0.000 0.903 202 Q HN 0.543 nan 8.270 nan 0.000 0.433 203 R N 0.015 120.559 120.500 0.073 0.000 2.083 203 R HA -0.114 4.225 4.340 -0.001 0.000 0.237 203 R C 2.400 178.723 176.300 0.039 0.000 1.137 203 R CA 1.366 57.495 56.100 0.049 0.000 0.951 203 R CB -0.737 29.593 30.300 0.050 0.000 0.851 203 R HN 0.378 nan 8.270 nan 0.000 0.434 204 G N 0.673 109.523 108.800 0.082 0.000 2.442 204 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.219 204 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.219 204 G C 1.544 176.406 174.900 -0.064 0.000 1.141 204 G CA 0.858 45.950 45.100 -0.013 0.000 0.763 204 G HN 0.429 nan 8.290 nan 0.000 0.554 205 A N 0.675 123.539 122.820 0.073 0.000 1.877 205 A HA 0.048 4.367 4.320 -0.001 0.000 0.216 205 A C 2.438 180.015 177.584 -0.012 0.000 1.186 205 A CA 1.321 53.390 52.037 0.054 0.000 0.620 205 A CB -0.489 18.570 19.000 0.098 0.000 0.822 205 A HN 0.350 nan 8.150 nan 0.000 0.443 206 L N -0.477 120.739 121.223 -0.012 0.000 2.013 206 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 206 L C 2.613 179.457 176.870 -0.043 0.000 1.073 206 L CA 1.546 56.370 54.840 -0.028 0.000 0.753 206 L CB -0.662 41.384 42.059 -0.022 0.000 0.890 206 L HN 0.285 nan 8.230 nan 0.000 0.432 207 V N 0.271 120.151 119.914 -0.056 0.000 2.255 207 V HA -0.343 3.776 4.120 -0.001 0.000 0.247 207 V C 2.323 178.363 176.094 -0.089 0.000 1.051 207 V CA 2.104 64.360 62.300 -0.073 0.000 1.018 207 V CB -0.350 31.418 31.823 -0.092 0.000 0.641 207 V HN 0.320 nan 8.190 nan 0.000 0.445 208 I N 0.073 120.572 120.570 -0.118 0.000 2.163 208 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 208 I C 2.761 178.834 176.117 -0.073 0.000 1.085 208 I CA 1.976 63.204 61.300 -0.120 0.000 1.347 208 I CB -0.504 37.408 38.000 -0.146 0.000 1.044 208 I HN 0.386 nan 8.210 nan 0.000 0.408 209 S N 0.056 115.724 115.700 -0.054 0.000 2.370 209 S HA -0.312 4.157 4.470 -0.001 0.000 0.226 209 S C 2.061 176.640 174.600 -0.035 0.000 1.033 209 S CA 1.948 60.127 58.200 -0.036 0.000 1.011 209 S CB -0.248 62.934 63.200 -0.031 0.000 0.852 209 S HN 0.449 nan 8.310 nan 0.000 0.457 210 Q N 0.171 119.947 119.800 -0.040 0.000 2.020 210 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 210 Q C 2.163 178.142 176.000 -0.034 0.000 0.982 210 Q CA 1.933 57.715 55.803 -0.035 0.000 0.838 210 Q CB -0.299 28.418 28.738 -0.036 0.000 0.899 210 Q HN 0.649 nan 8.270 nan 0.000 0.423 211 E N 0.143 120.316 120.200 -0.044 0.000 2.118 211 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 211 E C 1.539 178.118 176.600 -0.035 0.000 0.992 211 E CA 1.592 57.967 56.400 -0.043 0.000 0.804 211 E CB -0.308 29.357 29.700 -0.058 0.000 0.741 211 E HN 0.422 nan 8.360 nan 0.000 0.458 212 A N 0.445 123.245 122.820 -0.034 0.000 1.969 212 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 212 A C 2.009 179.587 177.584 -0.010 0.000 1.169 212 A CA 1.523 53.548 52.037 -0.021 0.000 0.635 212 A CB -0.320 18.669 19.000 -0.017 0.000 0.810 212 A HN 0.218 nan 8.150 nan 0.000 0.445 213 K N -0.443 119.949 120.400 -0.013 0.000 2.025 213 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 213 K C 2.143 178.737 176.600 -0.009 0.000 1.049 213 K CA 1.146 57.428 56.287 -0.009 0.000 0.933 213 K CB -0.232 32.260 32.500 -0.014 0.000 0.714 213 K HN 0.336 nan 8.250 nan 0.000 0.438 214 R N 0.857 121.349 120.500 -0.014 0.000 2.185 214 R HA -0.164 4.175 4.340 -0.001 0.000 0.247 214 R C 1.928 178.222 176.300 -0.010 0.000 1.159 214 R CA 1.404 57.496 56.100 -0.014 0.000 0.988 214 R CB -0.217 30.072 30.300 -0.018 0.000 0.871 214 R HN 0.242 nan 8.270 nan 0.000 0.458 215 R N -0.657 119.837 120.500 -0.009 0.000 2.334 215 R HA 0.108 4.447 4.340 -0.001 0.000 0.216 215 R C 0.900 177.202 176.300 0.003 0.000 0.905 215 R CA 0.486 56.583 56.100 -0.005 0.000 1.064 215 R CB 0.623 30.918 30.300 -0.007 0.000 1.046 215 R HN 0.280 nan 8.270 nan 0.000 0.508 216 G N 1.815 110.618 108.800 0.005 0.000 2.273 216 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.280 216 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.280 216 G C 0.076 174.992 174.900 0.026 0.000 1.047 216 G CA 0.209 45.318 45.100 0.014 0.000 0.869 216 G HN 0.138 nan 8.290 nan 0.000 0.502 217 V N -0.436 119.493 119.914 0.026 0.000 2.509 217 V HA 0.409 4.528 4.120 -0.001 0.000 0.284 217 V C 0.651 176.787 176.094 0.070 0.000 1.047 217 V CA -0.586 61.739 62.300 0.042 0.000 0.952 217 V CB 1.844 33.683 31.823 0.027 0.000 0.988 217 V HN 0.314 nan 8.190 nan 0.000 0.469 218 D N 4.419 124.886 120.400 0.112 0.000 2.551 218 D HA 0.335 4.974 4.640 -0.001 0.000 0.223 218 D C -0.466 175.999 176.300 0.274 0.000 1.144 218 D CA 0.260 54.377 54.000 0.196 0.000 1.025 218 D CB -0.379 40.568 40.800 0.244 0.000 1.085 218 D HN 0.469 nan 8.370 nan 0.000 0.506 219 I N 1.227 121.910 120.570 0.189 0.000 2.534 219 I HA 0.146 4.315 4.170 -0.001 0.000 0.288 219 I C -0.168 176.027 176.117 0.130 0.000 1.077 219 I CA -0.981 60.406 61.300 0.146 0.000 1.051 219 I CB 2.036 40.063 38.000 0.045 0.000 1.234 219 I HN 0.058 nan 8.210 nan 0.000 0.425 220 S N 5.624 121.417 115.700 0.155 0.000 2.525 220 S HA 0.607 5.076 4.470 -0.001 0.000 0.278 220 S C -0.675 173.913 174.600 -0.020 0.000 1.234 220 S CA -0.387 57.867 58.200 0.090 0.000 1.058 220 S CB 1.075 64.374 63.200 0.166 0.000 0.983 220 S HN 0.350 nan 8.310 nan 0.000 0.495 221 V N 6.233 126.149 119.914 0.003 0.000 2.350 221 V HA 0.509 4.628 4.120 -0.001 0.000 0.285 221 V C -0.831 175.291 176.094 0.048 0.000 1.014 221 V CA -0.650 61.649 62.300 -0.001 0.000 0.831 221 V CB 0.563 32.386 31.823 0.000 0.000 1.000 221 V HN 0.862 nan 8.190 nan 0.000 0.433 222 F N 3.188 123.081 119.950 -0.094 0.000 2.482 222 F HA 0.816 5.343 4.527 -0.000 0.000 0.331 222 F C 0.614 176.501 175.800 0.146 0.000 1.115 222 F CA -0.539 57.472 58.000 0.017 0.000 0.955 222 F CB 1.867 40.867 39.000 -0.001 0.000 1.136 222 F HN 0.530 nan 8.300 nan 0.000 0.452 223 G N 4.482 113.324 108.800 0.070 0.000 2.343 223 G HA2 0.527 4.486 3.960 -0.001 0.000 0.319 223 G HA3 0.527 4.486 3.960 -0.001 0.000 0.319 223 G C -1.646 173.423 174.900 0.281 0.000 1.126 223 G CA -0.572 44.635 45.100 0.178 0.000 0.889 223 G HN 0.525 nan 8.290 nan 0.000 0.457 224 V N 5.014 125.117 119.914 0.316 0.000 2.318 224 V HA 0.249 4.369 4.120 -0.001 0.000 0.271 224 V C -1.990 174.262 176.094 0.264 0.000 1.030 224 V CA -1.654 60.817 62.300 0.285 0.000 0.844 224 V CB 1.475 33.432 31.823 0.224 0.000 1.015 224 V HN 0.581 nan 8.190 nan 0.000 0.460 225 P HA 0.160 nan 4.420 nan 0.000 0.267 225 P C -0.589 176.753 177.300 0.070 0.000 1.205 225 P CA -0.118 63.059 63.100 0.129 0.000 0.765 225 P CB 0.452 32.206 31.700 0.090 0.000 0.828 226 K N 2.369 122.763 120.400 -0.010 0.000 2.521 226 K HA 0.465 4.784 4.320 -0.001 0.000 0.248 226 K C -1.309 175.196 176.600 -0.157 0.000 0.978 226 K CA -0.291 55.875 56.287 -0.201 0.000 0.947 226 K CB 0.724 33.232 32.500 0.012 0.000 1.165 226 K HN 0.378 nan 8.250 nan 0.000 0.445 227 T N 4.662 119.082 114.554 -0.223 0.000 3.186 227 T HA 0.213 4.562 4.350 -0.001 0.000 0.320 227 T C 0.674 175.327 174.700 -0.079 0.000 0.955 227 T CA -0.678 61.364 62.100 -0.098 0.000 1.030 227 T CB 0.645 69.488 68.868 -0.042 0.000 1.013 227 T HN 0.687 nan 8.240 nan 0.000 0.454 228 I N 2.931 123.488 120.570 -0.022 0.000 2.756 228 I HA -0.033 4.136 4.170 -0.001 0.000 0.262 228 I C 0.983 177.210 176.117 0.183 0.000 1.225 228 I CA 1.240 62.578 61.300 0.063 0.000 1.472 228 I CB 0.293 38.334 38.000 0.069 0.000 1.094 228 I HN 0.628 nan 8.210 nan 0.000 0.454 229 D N 0.861 121.338 120.400 0.129 0.000 2.317 229 D HA -0.127 4.512 4.640 -0.001 0.000 0.211 229 D C 0.899 177.260 176.300 0.102 0.000 0.966 229 D CA 0.513 54.622 54.000 0.181 0.000 0.876 229 D CB -0.319 40.560 40.800 0.130 0.000 0.927 229 D HN 0.394 nan 8.370 nan 0.000 0.519 230 N N 0.877 119.524 118.700 -0.089 0.000 2.747 230 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 230 N C -0.612 174.722 175.510 -0.293 0.000 1.107 230 N CA 0.556 53.360 53.050 -0.410 0.000 0.707 230 N CB -0.370 37.369 38.487 -1.247 0.000 1.054 230 N HN 0.224 nan 8.380 nan 0.000 0.555 231 D N -0.226 120.155 120.400 -0.032 0.000 2.402 231 D HA 0.069 4.709 4.640 -0.001 0.000 0.216 231 D C 0.571 176.899 176.300 0.046 0.000 1.128 231 D CA -0.338 53.721 54.000 0.099 0.000 0.833 231 D CB -0.062 40.846 40.800 0.181 0.000 0.971 231 D HN 0.318 nan 8.370 nan 0.000 0.503 232 L N 2.254 123.468 121.223 -0.015 0.000 2.410 232 L HA 0.218 4.557 4.340 -0.001 0.000 0.273 232 L C 0.431 177.318 176.870 0.029 0.000 1.152 232 L CA -0.227 54.624 54.840 0.017 0.000 0.855 232 L CB 0.884 42.946 42.059 0.005 0.000 1.129 232 L HN 0.118 nan 8.230 nan 0.000 0.463 233 S N 3.514 119.274 115.700 0.100 0.000 2.600 233 S HA 0.367 4.836 4.470 -0.001 0.000 0.265 233 S C 0.332 175.081 174.600 0.247 0.000 1.325 233 S CA -0.161 58.120 58.200 0.136 0.000 1.002 233 S CB -0.006 63.338 63.200 0.239 0.000 0.921 233 S HN 0.628 nan 8.310 nan 0.000 0.554 234 F N -0.989 118.959 119.950 -0.002 0.000 3.093 234 F HA -0.150 4.376 4.527 -0.001 0.000 0.287 234 F C 0.679 176.383 175.800 -0.160 0.000 0.882 234 F CA 1.091 59.078 58.000 -0.023 0.000 1.063 234 F CB -1.885 37.134 39.000 0.032 0.000 1.097 234 F HN 0.777 nan 8.300 nan 0.000 0.604 235 S N -1.886 113.719 115.700 -0.158 0.000 2.543 235 S HA 0.535 5.004 4.470 -0.001 0.000 0.271 235 S C 0.077 174.487 174.600 -0.316 0.000 1.148 235 S CA -0.601 57.472 58.200 -0.213 0.000 0.914 235 S CB 0.931 64.094 63.200 -0.061 0.000 1.096 235 S HN 0.310 nan 8.310 nan 0.000 0.471 236 H N 1.853 120.793 119.070 -0.216 0.000 2.740 236 H HA 0.413 4.968 4.556 -0.001 0.000 0.265 236 H C 0.709 175.839 175.328 -0.331 0.000 0.978 236 H CA -0.155 55.713 56.048 -0.299 0.000 1.198 236 H CB 0.639 30.229 29.762 -0.287 0.000 1.467 236 H HN 0.383 nan 8.280 nan 0.000 0.511 237 R N 1.438 121.849 120.500 -0.149 0.000 2.523 237 R HA 0.161 4.500 4.340 -0.001 0.000 0.278 237 R C -1.510 174.793 176.300 0.004 0.000 1.150 237 R CA -0.401 55.580 56.100 -0.198 0.000 0.987 237 R CB 1.230 31.333 30.300 -0.329 0.000 1.232 237 R HN 0.153 nan 8.270 nan 0.000 0.424 238 T N 1.326 115.886 114.554 0.010 0.000 2.918 238 T HA 0.482 4.832 4.350 -0.001 0.000 0.286 238 T C 0.322 175.212 174.700 0.316 0.000 1.026 238 T CA -0.834 61.382 62.100 0.194 0.000 1.031 238 T CB 0.818 69.670 68.868 -0.027 0.000 1.046 238 T HN 0.388 nan 8.240 nan 0.000 0.479 239 F N 0.858 121.117 119.950 0.514 0.000 2.595 239 F HA 0.474 5.001 4.527 0.000 0.000 0.359 239 F C 1.385 177.347 175.800 0.269 0.000 1.147 239 F CA 0.468 58.742 58.000 0.456 0.000 1.341 239 F CB -0.437 38.761 39.000 0.330 0.000 1.104 239 F HN 1.076 nan 8.300 nan 0.000 0.603 240 G N 3.218 112.284 108.800 0.443 0.000 2.336 240 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.233 240 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.233 240 G C 0.725 175.722 174.900 0.161 0.000 1.053 240 G CA 0.418 45.674 45.100 0.261 0.000 0.625 240 G HN 0.948 nan 8.290 nan 0.000 0.511 241 F N 1.727 121.693 119.950 0.027 0.000 2.069 241 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 241 F C 2.879 178.679 175.800 -0.001 0.000 1.113 241 F CA 2.832 60.829 58.000 -0.005 0.000 1.214 241 F CB -0.217 38.757 39.000 -0.044 0.000 0.978 241 F HN 0.335 nan 8.300 nan 0.000 0.474 242 Q N -0.454 119.267 119.800 -0.133 0.000 2.135 242 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 242 Q C 2.089 177.974 176.000 -0.192 0.000 0.981 242 Q CA 2.161 57.821 55.803 -0.239 0.000 0.856 242 Q CB -0.491 28.202 28.738 -0.075 0.000 0.902 242 Q HN 0.436 nan 8.270 nan 0.000 0.425 243 T N 0.889 115.394 114.554 -0.081 0.000 2.746 243 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 243 T C 1.923 176.572 174.700 -0.085 0.000 1.039 243 T CA 1.180 63.251 62.100 -0.049 0.000 1.142 243 T CB -0.291 68.591 68.868 0.023 0.000 0.866 243 T HN 0.409 nan 8.240 nan 0.000 0.444 244 A N 1.184 123.936 122.820 -0.113 0.000 1.883 244 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 244 A C 2.592 180.072 177.584 -0.174 0.000 1.186 244 A CA 1.646 53.614 52.037 -0.115 0.000 0.624 244 A CB -1.132 17.813 19.000 -0.092 0.000 0.822 244 A HN 0.363 nan 8.150 nan 0.000 0.444 245 V N 0.302 120.026 119.914 -0.315 0.000 2.332 245 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 245 V C 2.575 178.574 176.094 -0.158 0.000 1.055 245 V CA 2.151 64.285 62.300 -0.277 0.000 1.038 245 V CB -0.815 30.763 31.823 -0.407 0.000 0.651 245 V HN 0.512 nan 8.190 nan 0.000 0.450 246 E N 0.169 120.288 120.200 -0.135 0.000 2.038 246 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 246 E C 2.319 178.879 176.600 -0.067 0.000 1.000 246 E CA 1.125 57.474 56.400 -0.085 0.000 0.803 246 E CB -0.321 29.340 29.700 -0.065 0.000 0.750 246 E HN 0.442 nan 8.360 nan 0.000 0.448 247 K N 0.580 120.942 120.400 -0.062 0.000 2.026 247 K HA -0.015 4.305 4.320 -0.001 0.000 0.208 247 K C 2.137 178.709 176.600 -0.047 0.000 1.048 247 K CA 1.062 57.323 56.287 -0.044 0.000 0.929 247 K CB -0.649 31.833 32.500 -0.031 0.000 0.713 247 K HN 0.100 nan 8.250 nan 0.000 0.439 248 A N 1.167 123.953 122.820 -0.058 0.000 1.903 248 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 248 A C 2.511 180.066 177.584 -0.048 0.000 1.191 248 A CA 2.137 54.142 52.037 -0.052 0.000 0.638 248 A CB -0.893 18.073 19.000 -0.057 0.000 0.823 248 A HN 0.090 nan 8.150 nan 0.000 0.451 249 V N 0.129 120.009 119.914 -0.055 0.000 2.407 249 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 249 V C 2.730 178.800 176.094 -0.041 0.000 1.055 249 V CA 2.358 64.627 62.300 -0.051 0.000 1.049 249 V CB -0.730 31.058 31.823 -0.059 0.000 0.662 249 V HN 0.831 nan 8.190 nan 0.000 0.455 250 Q N -0.073 119.704 119.800 -0.037 0.000 2.119 250 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 250 Q C 2.244 178.232 176.000 -0.021 0.000 0.972 250 Q CA 1.738 57.525 55.803 -0.027 0.000 0.847 250 Q CB -0.233 28.490 28.738 -0.026 0.000 0.903 250 Q HN 0.608 nan 8.270 nan 0.000 0.433 251 A N 1.135 123.939 122.820 -0.028 0.000 1.877 251 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 251 A C 2.011 179.585 177.584 -0.016 0.000 1.186 251 A CA 1.434 53.452 52.037 -0.031 0.000 0.620 251 A CB -0.714 18.258 19.000 -0.045 0.000 0.822 251 A HN 0.492 nan 8.150 nan 0.000 0.443 252 I N -0.734 119.827 120.570 -0.014 0.000 2.264 252 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 252 I C 2.715 178.855 176.117 0.038 0.000 1.111 252 I CA 1.324 62.627 61.300 0.004 0.000 1.382 252 I CB -0.369 37.622 38.000 -0.015 0.000 1.060 252 I HN 0.301 nan 8.210 nan 0.000 0.418 253 R N 0.811 121.323 120.500 0.019 0.000 2.096 253 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 253 R C 2.445 178.806 176.300 0.102 0.000 1.127 253 R CA 1.434 57.565 56.100 0.051 0.000 0.968 253 R CB -0.490 29.815 30.300 0.009 0.000 0.861 253 R HN 0.385 nan 8.270 nan 0.000 0.440 254 A N 1.632 124.482 122.820 0.051 0.000 1.858 254 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 254 A C 2.459 180.070 177.584 0.046 0.000 1.190 254 A CA 1.656 53.716 52.037 0.038 0.000 0.617 254 A CB -0.757 18.247 19.000 0.006 0.000 0.827 254 A HN 0.365 nan 8.150 nan 0.000 0.443 255 A N -1.557 121.288 122.820 0.042 0.000 1.948 255 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 255 A C 2.163 179.788 177.584 0.067 0.000 1.177 255 A CA 1.920 53.983 52.037 0.042 0.000 0.636 255 A CB -0.868 18.155 19.000 0.039 0.000 0.815 255 A HN 0.827 nan 8.150 nan 0.000 0.449 256 Y N 0.244 120.537 120.300 -0.010 0.000 2.200 256 Y HA 0.019 4.568 4.550 -0.001 0.000 0.290 256 Y C 2.600 178.497 175.900 -0.004 0.000 1.137 256 Y CA 1.149 59.245 58.100 -0.007 0.000 1.163 256 Y CB -0.391 38.062 38.460 -0.012 0.000 0.988 256 Y HN 0.315 nan 8.280 nan 0.000 0.518 257 A N 0.159 123.015 122.820 0.061 0.000 1.908 257 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 257 A C 2.056 179.582 177.584 -0.096 0.000 1.181 257 A CA 2.018 54.040 52.037 -0.026 0.000 0.627 257 A CB -0.826 18.201 19.000 0.046 0.000 0.818 257 A HN 0.557 nan 8.150 nan 0.000 0.445 258 E N -0.289 119.877 120.200 -0.056 0.000 2.077 258 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 258 E C 2.126 178.678 176.600 -0.080 0.000 0.989 258 E CA 1.309 57.679 56.400 -0.050 0.000 0.800 258 E CB -0.326 29.364 29.700 -0.016 0.000 0.746 258 E HN 0.537 nan 8.360 nan 0.000 0.452 259 A N -0.115 122.636 122.820 -0.115 0.000 1.898 259 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 259 A C 2.395 179.870 177.584 -0.182 0.000 1.181 259 A CA 1.426 53.394 52.037 -0.115 0.000 0.620 259 A CB -0.669 18.273 19.000 -0.097 0.000 0.819 259 A HN 0.191 nan 8.150 nan 0.000 0.442 260 V N 0.265 119.979 119.914 -0.332 0.000 2.720 260 V HA -0.163 3.957 4.120 -0.001 0.000 0.256 260 V C 2.232 178.216 176.094 -0.183 0.000 1.082 260 V CA 2.088 64.197 62.300 -0.318 0.000 1.101 260 V CB -0.459 31.076 31.823 -0.481 0.000 0.693 260 V HN 0.526 nan 8.190 nan 0.000 0.479 261 S N -0.455 115.160 115.700 -0.142 0.000 2.593 261 S HA 0.473 4.942 4.470 -0.001 0.000 0.217 261 S C 0.582 175.134 174.600 -0.079 0.000 0.966 261 S CA 0.576 58.721 58.200 -0.092 0.000 0.914 261 S CB 0.093 63.253 63.200 -0.066 0.000 0.776 261 S HN 0.579 nan 8.310 nan 0.000 0.523 262 A N 1.615 124.380 122.820 -0.093 0.000 2.422 262 A HA 0.499 4.818 4.320 -0.001 0.000 0.302 262 A C -0.440 177.064 177.584 -0.132 0.000 1.041 262 A CA -0.742 51.247 52.037 -0.079 0.000 0.708 262 A CB 0.723 19.700 19.000 -0.039 0.000 1.257 262 A HN 0.306 nan 8.150 nan 0.000 0.414 263 N N 1.413 120.023 118.700 -0.150 0.000 2.440 263 N HA 0.184 4.923 4.740 -0.001 0.000 0.265 263 N C -0.921 174.422 175.510 -0.280 0.000 1.239 263 N CA 0.166 53.041 53.050 -0.291 0.000 0.909 263 N CB -0.063 38.313 38.487 -0.185 0.000 1.066 263 N HN 0.575 nan 8.380 nan 0.000 0.474 264 Y N -0.657 119.453 120.300 -0.317 0.000 3.027 264 Y HA -0.204 4.346 4.550 -0.001 0.000 0.195 264 Y C 0.805 176.616 175.900 -0.148 0.000 1.381 264 Y CA 0.595 58.309 58.100 -0.643 0.000 1.015 264 Y CB -1.890 36.053 38.460 -0.861 0.000 1.329 264 Y HN 0.552 nan 8.280 nan 0.000 0.462 265 G N -0.043 108.792 108.800 0.057 0.000 2.332 265 G HA2 0.585 4.544 3.960 -0.001 0.000 0.310 265 G HA3 0.585 4.544 3.960 -0.001 0.000 0.310 265 G C -0.801 174.222 174.900 0.204 0.000 1.123 265 G CA -0.574 44.588 45.100 0.104 0.000 0.873 265 G HN 0.217 nan 8.290 nan 0.000 0.460 266 V N 1.665 121.676 119.914 0.162 0.000 2.444 266 V HA 0.689 4.808 4.120 -0.001 0.000 0.294 266 V C 0.648 176.781 176.094 0.065 0.000 1.022 266 V CA -0.647 61.715 62.300 0.105 0.000 0.850 266 V CB 1.683 33.561 31.823 0.092 0.000 0.992 266 V HN 0.921 nan 8.190 nan 0.000 0.426 267 G N 3.669 112.495 108.800 0.042 0.000 2.377 267 G HA2 0.560 4.519 3.960 -0.001 0.000 0.316 267 G HA3 0.560 4.519 3.960 -0.001 0.000 0.316 267 G C -0.800 174.133 174.900 0.054 0.000 1.115 267 G CA -0.334 44.794 45.100 0.047 0.000 0.952 267 G HN 0.535 nan 8.290 nan 0.000 0.441 268 V N 3.262 123.235 119.914 0.097 0.000 2.370 268 V HA 0.515 4.635 4.120 -0.001 0.000 0.283 268 V C -0.121 176.076 176.094 0.172 0.000 1.023 268 V CA -0.792 61.587 62.300 0.131 0.000 0.857 268 V CB 1.315 33.246 31.823 0.179 0.000 0.985 268 V HN 0.532 nan 8.190 nan 0.000 0.443 269 V N 5.921 125.889 119.914 0.090 0.000 2.531 269 V HA 0.589 4.708 4.120 -0.001 0.000 0.301 269 V C -0.328 175.796 176.094 0.050 0.000 1.034 269 V CA -0.731 61.587 62.300 0.029 0.000 0.865 269 V CB 1.775 33.585 31.823 -0.022 0.000 0.995 269 V HN 0.937 nan 8.190 nan 0.000 0.424 270 K N 6.419 126.858 120.400 0.065 0.000 2.183 270 K HA 0.700 5.019 4.320 -0.001 0.000 0.274 270 K C -1.286 175.314 176.600 0.001 0.000 1.009 270 K CA -0.561 55.768 56.287 0.069 0.000 0.888 270 K CB 1.279 33.878 32.500 0.165 0.000 1.078 270 K HN 0.781 nan 8.250 nan 0.000 0.459 271 L N 3.379 124.602 121.223 -0.000 0.000 2.235 271 L HA 0.352 4.692 4.340 -0.001 0.000 0.260 271 L C 1.389 178.263 176.870 0.006 0.000 1.025 271 L CA -1.230 53.608 54.840 -0.004 0.000 0.836 271 L CB 1.273 43.334 42.059 0.003 0.000 1.395 271 L HN 0.670 nan 8.230 nan 0.000 0.443 272 M N 0.158 119.770 119.600 0.020 0.000 2.394 272 M HA 0.020 4.499 4.480 -0.001 0.000 0.264 272 M C 1.109 177.430 176.300 0.036 0.000 1.073 272 M CA 0.457 55.773 55.300 0.027 0.000 1.111 272 M CB -0.914 31.715 32.600 0.047 0.000 1.401 272 M HN 0.749 nan 8.290 nan 0.000 0.448 273 G N 1.287 110.115 108.800 0.047 0.000 2.298 273 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.284 273 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.284 273 G C 0.960 175.870 174.900 0.016 0.000 1.013 273 G CA 0.099 45.225 45.100 0.044 0.000 1.365 273 G HN 0.445 nan 8.290 nan 0.000 0.415 274 R N 1.618 122.127 120.500 0.015 0.000 2.066 274 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 274 R C 0.918 177.209 176.300 -0.015 0.000 1.131 274 R CA 1.599 57.694 56.100 -0.009 0.000 0.955 274 R CB 0.224 30.513 30.300 -0.017 0.000 0.851 274 R HN 0.482 nan 8.270 nan 0.000 0.432 275 D N -0.969 119.432 120.400 0.001 0.000 2.500 275 D HA 0.103 4.742 4.640 -0.001 0.000 0.217 275 D C -0.499 175.795 176.300 -0.009 0.000 1.159 275 D CA 0.300 54.311 54.000 0.018 0.000 0.828 275 D CB 1.222 42.060 40.800 0.063 0.000 1.039 275 D HN 0.217 nan 8.370 nan 0.000 0.512 276 S N -1.759 113.919 115.700 -0.038 0.000 2.596 276 S HA 0.594 5.063 4.470 -0.001 0.000 0.270 276 S C 0.323 174.823 174.600 -0.166 0.000 1.155 276 S CA -0.708 57.400 58.200 -0.155 0.000 0.827 276 S CB 1.843 64.970 63.200 -0.123 0.000 1.130 276 S HN -0.099 nan 8.310 nan 0.000 0.467 277 G N -0.266 108.331 108.800 -0.339 0.000 3.899 277 G HA2 0.412 4.372 3.960 -0.001 0.000 0.293 277 G HA3 0.412 4.372 3.960 -0.001 0.000 0.293 277 G C 0.075 174.924 174.900 -0.086 0.000 1.054 277 G CA -0.479 44.517 45.100 -0.173 0.000 0.846 277 G HN 0.485 nan 8.290 nan 0.000 0.525 278 F N 0.992 121.004 119.950 0.103 0.000 2.102 278 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 278 F C 2.532 178.516 175.800 0.306 0.000 1.105 278 F CA 1.046 59.147 58.000 0.169 0.000 1.239 278 F CB -0.298 38.726 39.000 0.041 0.000 0.991 278 F HN 0.154 nan 8.300 nan 0.000 0.474 279 I N -0.230 120.648 120.570 0.514 0.000 2.142 279 I HA -0.321 3.848 4.170 -0.001 0.000 0.240 279 I C 2.678 178.887 176.117 0.154 0.000 1.078 279 I CA 1.234 62.717 61.300 0.304 0.000 1.343 279 I CB -0.902 37.220 38.000 0.203 0.000 1.046 279 I HN 0.117 nan 8.210 nan 0.000 0.405 280 A N 0.919 123.816 122.820 0.128 0.000 1.873 280 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 280 A C 2.541 180.187 177.584 0.103 0.000 1.193 280 A CA 2.354 54.439 52.037 0.081 0.000 0.629 280 A CB -1.011 18.025 19.000 0.059 0.000 0.826 280 A HN 0.463 nan 8.150 nan 0.000 0.447 281 A N -1.062 121.859 122.820 0.168 0.000 1.858 281 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 281 A C 2.164 179.826 177.584 0.130 0.000 1.190 281 A CA 1.637 53.789 52.037 0.192 0.000 0.617 281 A CB -0.665 18.517 19.000 0.302 0.000 0.827 281 A HN 0.643 nan 8.150 nan 0.000 0.443 282 Q N -0.682 119.223 119.800 0.174 0.000 2.061 282 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 282 Q C 2.469 178.488 176.000 0.031 0.000 0.984 282 Q CA 1.563 57.437 55.803 0.119 0.000 0.846 282 Q CB -0.428 28.412 28.738 0.169 0.000 0.902 282 Q HN 0.678 nan 8.270 nan 0.000 0.421 283 A N 1.221 124.048 122.820 0.012 0.000 1.933 283 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 283 A C 2.341 179.909 177.584 -0.026 0.000 1.175 283 A CA 1.653 53.675 52.037 -0.025 0.000 0.628 283 A CB -0.738 18.244 19.000 -0.030 0.000 0.814 283 A HN 0.412 nan 8.150 nan 0.000 0.444 284 A N -0.615 122.196 122.820 -0.015 0.000 1.883 284 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 284 A C 2.262 179.811 177.584 -0.057 0.000 1.186 284 A CA 2.039 54.051 52.037 -0.041 0.000 0.624 284 A CB -0.929 18.040 19.000 -0.052 0.000 0.822 284 A HN 0.410 nan 8.150 nan 0.000 0.444 285 V N -0.440 119.446 119.914 -0.047 0.000 2.346 285 V HA -0.138 3.981 4.120 -0.001 0.000 0.244 285 V C 3.060 179.123 176.094 -0.051 0.000 1.037 285 V CA 1.666 63.933 62.300 -0.055 0.000 1.029 285 V CB -1.231 30.567 31.823 -0.041 0.000 0.663 285 V HN 0.617 nan 8.190 nan 0.000 0.454 286 A N 0.857 123.652 122.820 -0.041 0.000 1.917 286 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 286 A C 2.544 180.091 177.584 -0.062 0.000 1.182 286 A CA 2.680 54.688 52.037 -0.047 0.000 0.633 286 A CB -0.819 18.152 19.000 -0.048 0.000 0.819 286 A HN 0.695 nan 8.150 nan 0.000 0.448 287 S N -1.607 114.051 115.700 -0.068 0.000 2.436 287 S HA 0.280 4.749 4.470 -0.001 0.000 0.228 287 S C 1.408 175.939 174.600 -0.114 0.000 1.014 287 S CA 1.308 59.455 58.200 -0.089 0.000 0.950 287 S CB -0.386 62.765 63.200 -0.083 0.000 0.784 287 S HN 2.127 nan 8.310 nan 0.000 0.504 288 A N -0.125 122.636 122.820 -0.099 0.000 2.945 288 A HA -0.278 4.041 4.320 -0.001 0.000 0.263 288 A C 1.315 178.821 177.584 -0.129 0.000 1.293 288 A CA 1.592 53.566 52.037 -0.106 0.000 0.944 288 A CB -2.403 16.533 19.000 -0.107 0.000 1.093 288 A HN 0.686 nan 8.150 nan 0.000 0.786 289 Q N -1.404 118.317 119.800 -0.132 0.000 2.280 289 Q HA 0.502 4.842 4.340 -0.001 0.000 0.228 289 Q C 0.808 176.794 176.000 -0.024 0.000 0.857 289 Q CA 0.484 56.200 55.803 -0.144 0.000 0.939 289 Q CB 0.725 29.306 28.738 -0.262 0.000 1.114 289 Q HN 1.135 nan 8.270 nan 0.000 0.514 290 A N 1.109 123.907 122.820 -0.037 0.000 2.450 290 A HA 0.158 4.477 4.320 -0.001 0.000 0.255 290 A C 0.345 177.911 177.584 -0.030 0.000 1.096 290 A CA -0.287 51.734 52.037 -0.027 0.000 0.778 290 A CB 0.265 19.235 19.000 -0.051 0.000 1.031 290 A HN 0.238 nan 8.150 nan 0.000 0.494 291 N N 0.994 119.681 118.700 -0.022 0.000 2.432 291 N HA 0.168 4.908 4.740 -0.001 0.000 0.174 291 N C -0.212 175.260 175.510 -0.064 0.000 1.037 291 N CA 0.852 53.883 53.050 -0.032 0.000 0.892 291 N CB 0.359 38.831 38.487 -0.026 0.000 1.049 291 N HN 0.664 nan 8.380 nan 0.000 0.442 292 I N 0.343 120.867 120.570 -0.077 0.000 2.533 292 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 292 I C -1.008 175.052 176.117 -0.095 0.000 1.056 292 I CA -0.721 60.524 61.300 -0.091 0.000 1.057 292 I CB 2.977 40.914 38.000 -0.106 0.000 1.240 292 I HN -0.106 nan 8.210 nan 0.000 0.423 293 C N 7.935 127.185 119.300 -0.084 0.000 2.356 293 C HA 0.586 5.045 4.460 -0.001 0.000 0.324 293 C C -0.935 174.053 174.990 -0.004 0.000 1.167 293 C CA -0.455 58.536 59.018 -0.046 0.000 1.420 293 C CB -0.020 27.695 27.740 -0.042 0.000 2.036 293 C HN 0.539 nan 8.230 nan 0.000 0.435 294 L N 7.445 128.542 121.223 -0.210 0.000 2.262 294 L HA 0.609 4.949 4.340 -0.001 0.000 0.288 294 L C 0.350 177.023 176.870 -0.328 0.000 1.035 294 L CA 0.181 54.690 54.840 -0.551 0.000 0.820 294 L CB 1.117 42.420 42.059 -1.259 0.000 1.204 294 L HN 0.654 nan 8.230 nan 0.000 0.424 295 V N 2.572 122.414 119.914 -0.120 0.000 2.960 295 V HA 0.668 4.787 4.120 -0.001 0.000 0.315 295 V C -2.257 173.878 176.094 0.068 0.000 1.087 295 V CA -1.723 60.549 62.300 -0.047 0.000 0.982 295 V CB 1.908 33.627 31.823 -0.173 0.000 1.039 295 V HN 0.437 nan 8.190 nan 0.000 0.437 296 P HA 0.016 nan 4.420 nan 0.000 0.221 296 P C 1.125 178.375 177.300 -0.084 0.000 1.150 296 P CA 1.059 64.151 63.100 -0.013 0.000 0.800 296 P CB 0.260 31.934 31.700 -0.042 0.000 0.787 297 E N -0.809 119.281 120.200 -0.182 0.000 2.265 297 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 297 E C 0.902 177.369 176.600 -0.222 0.000 0.996 297 E CA 0.744 56.999 56.400 -0.242 0.000 0.832 297 E CB -0.551 28.914 29.700 -0.391 0.000 0.756 297 E HN 0.273 nan 8.360 nan 0.000 0.491 298 N N 0.332 118.926 118.700 -0.176 0.000 2.765 298 N HA 0.150 4.890 4.740 -0.001 0.000 0.277 298 N C -2.805 172.766 175.510 0.102 0.000 1.750 298 N CA -1.711 51.281 53.050 -0.097 0.000 0.827 298 N CB 0.671 39.033 38.487 -0.208 0.000 1.200 298 N HN -0.160 nan 8.380 nan 0.000 0.494 299 P HA 0.152 nan 4.420 nan 0.000 0.270 299 P C -0.332 177.057 177.300 0.149 0.000 1.242 299 P CA 0.189 63.314 63.100 0.041 0.000 0.768 299 P CB 0.385 32.050 31.700 -0.058 0.000 0.820 300 I N -0.496 120.268 120.570 0.323 0.000 3.108 300 I HA 0.694 4.863 4.170 -0.001 0.000 0.312 300 I C -0.033 176.357 176.117 0.455 0.000 1.095 300 I CA -1.303 60.195 61.300 0.330 0.000 1.000 300 I CB 2.305 40.495 38.000 0.317 0.000 1.229 300 I HN 0.187 nan 8.210 nan 0.000 0.454 301 S N 0.604 116.450 115.700 0.243 0.000 2.652 301 S HA 0.200 4.670 4.470 -0.001 0.000 0.270 301 S C 0.871 175.422 174.600 -0.082 0.000 1.243 301 S CA -0.047 58.161 58.200 0.012 0.000 0.999 301 S CB 1.607 64.749 63.200 -0.097 0.000 0.973 301 S HN 0.934 nan 8.310 nan 0.000 0.544 302 E N 0.823 120.588 120.200 -0.725 0.000 2.097 302 E HA -0.313 4.036 4.350 -0.001 0.000 0.196 302 E C 1.620 178.069 176.600 -0.251 0.000 1.000 302 E CA 1.675 57.650 56.400 -0.707 0.000 0.804 302 E CB -0.334 28.814 29.700 -0.920 0.000 0.740 302 E HN 0.764 nan 8.360 nan 0.000 0.454 303 Q N 0.681 120.356 119.800 -0.209 0.000 2.124 303 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 303 Q C 1.972 177.925 176.000 -0.079 0.000 0.977 303 Q CA 1.945 57.676 55.803 -0.120 0.000 0.850 303 Q CB -0.046 28.642 28.738 -0.083 0.000 0.901 303 Q HN 0.462 nan 8.270 nan 0.000 0.429 304 E N -0.175 120.009 120.200 -0.026 0.000 2.046 304 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 304 E C 2.090 178.693 176.600 0.004 0.000 0.982 304 E CA 1.311 57.721 56.400 0.016 0.000 0.800 304 E CB -0.103 29.641 29.700 0.072 0.000 0.756 304 E HN 0.131 nan 8.360 nan 0.000 0.449 305 V N 1.767 121.714 119.914 0.055 0.000 2.252 305 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 305 V C 2.395 178.399 176.094 -0.150 0.000 1.056 305 V CA 1.718 64.030 62.300 0.021 0.000 1.022 305 V CB -0.469 31.462 31.823 0.180 0.000 0.641 305 V HN 0.320 nan 8.190 nan 0.000 0.445 306 M N -0.067 119.374 119.600 -0.265 0.000 2.202 306 M HA -0.150 4.330 4.480 -0.001 0.000 0.262 306 M C 2.445 178.463 176.300 -0.470 0.000 1.063 306 M CA 2.067 56.983 55.300 -0.640 0.000 1.097 306 M CB -1.761 30.300 32.600 -0.898 0.000 1.382 306 M HN 0.501 nan 8.290 nan 0.000 0.413 307 S N 0.285 115.856 115.700 -0.216 0.000 2.357 307 S HA -0.019 4.450 4.470 -0.001 0.000 0.221 307 S C 2.015 176.577 174.600 -0.065 0.000 1.031 307 S CA 0.705 58.853 58.200 -0.086 0.000 0.982 307 S CB -0.097 63.086 63.200 -0.028 0.000 0.853 307 S HN 0.459 nan 8.310 nan 0.000 0.458 308 L N 1.011 122.188 121.223 -0.076 0.000 2.042 308 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 308 L C 2.519 179.312 176.870 -0.128 0.000 1.076 308 L CA 1.074 55.873 54.840 -0.068 0.000 0.749 308 L CB -0.602 41.422 42.059 -0.058 0.000 0.893 308 L HN 0.369 nan 8.230 nan 0.000 0.432 309 L N 0.077 121.167 121.223 -0.222 0.000 2.017 309 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 309 L C 2.405 179.108 176.870 -0.278 0.000 1.073 309 L CA 1.838 56.461 54.840 -0.362 0.000 0.745 309 L CB -0.652 41.143 42.059 -0.440 0.000 0.894 309 L HN 0.240 nan 8.230 nan 0.000 0.432 310 E N -0.683 119.480 120.200 -0.060 0.000 2.070 310 E HA -0.288 4.061 4.350 -0.001 0.000 0.197 310 E C 2.332 179.027 176.600 0.157 0.000 1.004 310 E CA 1.556 58.074 56.400 0.197 0.000 0.805 310 E CB -0.052 29.806 29.700 0.263 0.000 0.744 310 E HN 0.455 nan 8.360 nan 0.000 0.451 311 R N -0.156 120.390 120.500 0.076 0.000 2.096 311 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 311 R C 2.448 178.779 176.300 0.051 0.000 1.127 311 R CA 1.445 57.608 56.100 0.104 0.000 0.968 311 R CB -0.192 30.166 30.300 0.097 0.000 0.861 311 R HN -0.029 nan 8.270 nan 0.000 0.440 312 R N 0.705 121.158 120.500 -0.079 0.000 2.073 312 R HA -0.063 4.277 4.340 -0.001 0.000 0.234 312 R C 1.496 177.654 176.300 -0.237 0.000 1.134 312 R CA 1.639 57.579 56.100 -0.266 0.000 0.952 312 R CB -0.683 29.455 30.300 -0.270 0.000 0.850 312 R HN 0.244 nan 8.270 nan 0.000 0.433 313 F N -1.008 118.890 119.950 -0.086 0.000 2.771 313 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 313 F C 1.851 177.738 175.800 0.146 0.000 1.177 313 F CA -0.407 57.637 58.000 0.073 0.000 1.450 313 F CB 0.079 39.134 39.000 0.092 0.000 1.114 313 F HN 0.188 nan 8.300 nan 0.000 0.587 314 C N -0.374 119.054 119.300 0.213 0.000 2.485 314 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 314 C C 2.196 177.314 174.990 0.214 0.000 1.376 314 C CA 0.962 60.112 59.018 0.219 0.000 1.759 314 C CB -0.975 26.903 27.740 0.229 0.000 1.970 314 C HN 0.554 nan 8.230 nan 0.000 0.509 315 H N -2.819 116.365 119.070 0.190 0.000 3.233 315 H HA 0.307 4.863 4.556 -0.001 0.000 0.263 315 H C 0.207 175.613 175.328 0.130 0.000 1.168 315 H CA 0.317 56.445 56.048 0.134 0.000 1.159 315 H CB 0.141 29.960 29.762 0.095 0.000 1.593 315 H HN 0.282 nan 8.280 nan 0.000 0.580 316 S N 0.438 116.128 115.700 -0.017 0.000 2.556 316 S HA 0.431 4.900 4.470 -0.001 0.000 0.271 316 S C 0.170 174.809 174.600 0.066 0.000 1.135 316 S CA -0.770 57.456 58.200 0.043 0.000 0.858 316 S CB 2.029 65.246 63.200 0.028 0.000 1.114 316 S HN 0.391 nan 8.310 nan 0.000 0.468 317 R N 1.114 121.560 120.500 -0.089 0.000 2.359 317 R HA 0.330 4.669 4.340 -0.001 0.000 0.231 317 R C -0.376 175.837 176.300 -0.144 0.000 0.913 317 R CA 0.089 55.960 56.100 -0.382 0.000 1.075 317 R CB 0.462 30.468 30.300 -0.490 0.000 1.087 317 R HN 0.417 nan 8.270 nan 0.000 0.515 318 S N -0.438 115.331 115.700 0.115 0.000 2.549 318 S HA 0.423 4.892 4.470 -0.001 0.000 0.280 318 S C -1.361 173.341 174.600 0.170 0.000 1.109 318 S CA -0.780 57.506 58.200 0.145 0.000 0.905 318 S CB 2.714 65.884 63.200 -0.050 0.000 1.081 318 S HN 0.191 nan 8.310 nan 0.000 0.477 319 C N 2.779 122.138 119.300 0.098 0.000 2.642 319 C HA 0.692 5.151 4.460 -0.001 0.000 0.344 319 C C -1.170 173.810 174.990 -0.017 0.000 1.110 319 C CA -0.193 58.799 59.018 -0.043 0.000 1.298 319 C CB -0.007 27.555 27.740 -0.297 0.000 1.827 319 C HN 0.736 nan 8.230 nan 0.000 0.467 320 V N 7.352 127.272 119.914 0.009 0.000 2.398 320 V HA 0.525 4.644 4.120 -0.001 0.000 0.286 320 V C -0.057 176.027 176.094 -0.017 0.000 1.026 320 V CA -0.226 62.088 62.300 0.025 0.000 0.868 320 V CB 1.511 33.387 31.823 0.087 0.000 0.982 320 V HN 0.730 nan 8.190 nan 0.000 0.443 321 I N 5.873 126.429 120.570 -0.023 0.000 2.382 321 I HA 0.418 4.587 4.170 -0.001 0.000 0.286 321 I C -0.819 175.273 176.117 -0.041 0.000 1.002 321 I CA -0.554 60.715 61.300 -0.053 0.000 1.135 321 I CB 1.815 39.775 38.000 -0.067 0.000 1.288 321 I HN 0.409 nan 8.210 nan 0.000 0.448 322 I N 7.257 127.792 120.570 -0.059 0.000 2.365 322 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 322 I C -0.127 175.927 176.117 -0.105 0.000 1.004 322 I CA -0.317 60.952 61.300 -0.052 0.000 1.311 322 I CB 1.574 39.552 38.000 -0.037 0.000 1.401 322 I HN 0.218 nan 8.210 nan 0.000 0.491 323 V N 6.774 126.636 119.914 -0.087 0.000 2.577 323 V HA 0.841 4.960 4.120 -0.001 0.000 0.303 323 V C -0.140 175.914 176.094 -0.066 0.000 1.042 323 V CA -0.537 61.672 62.300 -0.153 0.000 0.872 323 V CB 1.603 33.321 31.823 -0.175 0.000 0.998 323 V HN 0.874 nan 8.190 nan 0.000 0.423 324 A N 4.499 127.283 122.820 -0.061 0.000 2.371 324 A HA 0.447 4.766 4.320 -0.001 0.000 0.257 324 A C 1.074 178.668 177.584 0.016 0.000 1.089 324 A CA 0.286 52.320 52.037 -0.005 0.000 0.794 324 A CB 0.387 19.388 19.000 0.002 0.000 1.029 324 A HN 1.108 nan 8.150 nan 0.000 0.488 325 E N 1.900 122.105 120.200 0.008 0.000 2.338 325 E HA -0.090 4.259 4.350 -0.001 0.000 0.197 325 E C 1.106 177.696 176.600 -0.016 0.000 1.007 325 E CA 1.109 57.508 56.400 -0.002 0.000 0.849 325 E CB -0.165 29.529 29.700 -0.009 0.000 0.774 325 E HN 0.664 nan 8.360 nan 0.000 0.506 326 G N 0.770 109.566 108.800 -0.007 0.000 3.042 326 G HA2 0.032 3.992 3.960 -0.001 0.000 0.212 326 G HA3 0.032 3.992 3.960 -0.001 0.000 0.212 326 G C 0.019 174.895 174.900 -0.040 0.000 1.166 326 G CA -0.596 44.486 45.100 -0.031 0.000 0.767 326 G HN 0.249 nan 8.290 nan 0.000 0.546 327 F N 1.018 120.860 119.950 -0.180 0.000 2.406 327 F HA 0.440 4.966 4.527 -0.001 0.000 0.327 327 F C 1.374 176.940 175.800 -0.390 0.000 1.153 327 F CA 0.646 58.492 58.000 -0.257 0.000 1.218 327 F CB 1.051 39.892 39.000 -0.264 0.000 1.215 327 F HN 0.161 nan 8.300 nan 0.000 0.570 328 G N 3.518 111.367 108.800 -1.585 0.000 2.321 328 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.287 328 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.287 328 G C 0.755 175.244 174.900 -0.685 0.000 1.018 328 G CA 0.633 44.732 45.100 -1.669 0.000 0.855 328 G HN 0.631 nan 8.290 nan 0.000 0.507 329 Q N 0.252 119.818 119.800 -0.389 0.000 2.369 329 Q HA -0.022 4.317 4.340 -0.001 0.000 0.206 329 Q C 1.961 177.916 176.000 -0.075 0.000 0.963 329 Q CA 1.489 57.186 55.803 -0.176 0.000 0.894 329 Q CB -0.052 28.607 28.738 -0.132 0.000 0.965 329 Q HN 0.915 nan 8.270 nan 0.000 0.475 330 D N -2.087 118.281 120.400 -0.053 0.000 2.319 330 D HA -0.102 4.537 4.640 -0.001 0.000 0.230 330 D C 0.531 176.963 176.300 0.221 0.000 1.094 330 D CA -0.079 53.958 54.000 0.061 0.000 0.856 330 D CB -0.310 40.516 40.800 0.044 0.000 0.915 330 D HN 0.175 nan 8.370 nan 0.000 0.517 331 W N 1.765 122.988 121.300 -0.129 0.000 3.290 331 W HA 0.443 5.102 4.660 -0.001 0.000 0.287 331 W C 1.182 177.663 176.519 -0.062 0.000 1.288 331 W CA -0.165 57.121 57.345 -0.097 0.000 1.725 331 W CB 0.594 29.994 29.460 -0.101 0.000 1.103 331 W HN 0.096 nan 8.180 nan 0.000 0.670 332 G N -0.366 108.519 108.800 0.141 0.000 2.489 332 G HA2 0.405 4.365 3.960 -0.001 0.000 0.305 332 G HA3 0.405 4.365 3.960 -0.001 0.000 0.305 332 G C -0.622 174.302 174.900 0.039 0.000 1.311 332 G CA -1.056 44.088 45.100 0.075 0.000 0.813 332 G HN -0.074 nan 8.290 nan 0.000 0.480 339 D N 0.402 120.901 120.400 0.166 0.000 2.478 339 D HA 0.549 5.188 4.640 -0.001 0.000 0.263 339 D C 0.969 177.334 176.300 0.109 0.000 1.153 339 D CA -0.100 53.963 54.000 0.106 0.000 1.038 339 D CB 1.044 41.886 40.800 0.071 0.000 1.120 339 D HN 0.653 nan 8.370 nan 0.000 0.564 340 A N -0.278 122.589 122.820 0.078 0.000 2.125 340 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 340 A C 1.931 179.562 177.584 0.079 0.000 1.156 340 A CA 1.349 53.428 52.037 0.070 0.000 0.671 340 A CB -0.649 18.384 19.000 0.055 0.000 0.794 340 A HN 0.443 nan 8.150 nan 0.000 0.459 341 S N -2.202 113.551 115.700 0.089 0.000 2.524 341 S HA 0.371 4.840 4.470 -0.001 0.000 0.216 341 S C 1.386 176.044 174.600 0.096 0.000 0.987 341 S CA 0.767 59.023 58.200 0.092 0.000 0.909 341 S CB 0.341 63.597 63.200 0.092 0.000 0.781 341 S HN 1.546 nan 8.310 nan 0.000 0.521 342 G N 2.051 110.926 108.800 0.124 0.000 2.163 342 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.213 342 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.213 342 G C -0.293 174.771 174.900 0.274 0.000 0.991 342 G CA -0.619 44.582 45.100 0.168 0.000 0.653 342 G HN 0.404 nan 8.290 nan 0.000 0.518 343 N N 1.154 119.959 118.700 0.175 0.000 2.513 343 N HA 0.235 4.975 4.740 -0.001 0.000 0.268 343 N C 0.270 175.789 175.510 0.014 0.000 1.180 343 N CA 0.125 53.231 53.050 0.093 0.000 0.948 343 N CB 0.753 39.263 38.487 0.037 0.000 1.083 343 N HN 0.108 nan 8.380 nan 0.000 0.455 344 K N 2.181 122.495 120.400 -0.143 0.000 2.412 344 K HA 0.056 4.375 4.320 -0.001 0.000 0.284 344 K C 0.154 176.592 176.600 -0.271 0.000 1.046 344 K CA 0.100 56.116 56.287 -0.450 0.000 0.999 344 K CB 0.516 32.794 32.500 -0.371 0.000 0.941 344 K HN 0.335 nan 8.250 nan 0.000 0.474 345 K N 3.281 123.515 120.400 -0.275 0.000 2.401 345 K HA 0.124 4.443 4.320 -0.001 0.000 0.278 345 K C 0.235 176.755 176.600 -0.133 0.000 1.018 345 K CA -0.131 56.071 56.287 -0.142 0.000 0.981 345 K CB 0.502 32.947 32.500 -0.091 0.000 0.933 345 K HN 0.352 nan 8.250 nan 0.000 0.477 346 L N 4.644 125.815 121.223 -0.087 0.000 2.399 346 L HA 0.368 4.708 4.340 -0.001 0.000 0.266 346 L C 0.652 177.488 176.870 -0.057 0.000 1.114 346 L CA -0.825 53.969 54.840 -0.076 0.000 0.804 346 L CB 0.551 42.573 42.059 -0.062 0.000 1.146 346 L HN 0.567 nan 8.230 nan 0.000 0.451 347 I N -1.602 118.935 120.570 -0.056 0.000 2.529 347 I HA 0.151 4.320 4.170 -0.001 0.000 0.284 347 I C 0.050 176.143 176.117 -0.040 0.000 1.082 347 I CA -0.397 60.880 61.300 -0.038 0.000 1.406 347 I CB 0.805 38.789 38.000 -0.028 0.000 1.405 347 I HN 0.518 nan 8.210 nan 0.000 0.548 348 D N 5.515 125.898 120.400 -0.027 0.000 2.346 348 D HA 0.006 4.645 4.640 -0.001 0.000 0.267 348 D C 0.629 176.896 176.300 -0.056 0.000 1.320 348 D CA 0.060 54.042 54.000 -0.029 0.000 0.951 348 D CB 0.665 41.458 40.800 -0.012 0.000 1.079 348 D HN 0.669 nan 8.370 nan 0.000 0.509 349 I N 3.892 124.421 120.570 -0.068 0.000 2.617 349 I HA 0.045 4.214 4.170 -0.001 0.000 0.256 349 I C 2.078 178.121 176.117 -0.123 0.000 1.167 349 I CA 0.947 62.186 61.300 -0.102 0.000 1.469 349 I CB -0.314 37.608 38.000 -0.128 0.000 1.098 349 I HN 0.467 nan 8.210 nan 0.000 0.436 350 G N -0.035 108.695 108.800 -0.116 0.000 2.459 350 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 350 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 350 G C 1.689 176.176 174.900 -0.687 0.000 1.183 350 G CA 1.215 46.151 45.100 -0.274 0.000 0.776 350 G HN 0.322 nan 8.290 nan 0.000 0.552 351 V N 0.892 120.518 119.914 -0.480 0.000 2.358 351 V HA -0.099 4.020 4.120 -0.001 0.000 0.246 351 V C 2.797 178.766 176.094 -0.210 0.000 1.047 351 V CA 1.495 63.558 62.300 -0.394 0.000 1.035 351 V CB -0.308 31.421 31.823 -0.157 0.000 0.658 351 V HN 0.384 nan 8.190 nan 0.000 0.452 352 I N -0.524 119.981 120.570 -0.108 0.000 2.202 352 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 352 I C 2.364 178.516 176.117 0.058 0.000 1.091 352 I CA 1.391 62.695 61.300 0.006 0.000 1.368 352 I CB -0.345 37.695 38.000 0.067 0.000 1.058 352 I HN 0.311 nan 8.210 nan 0.000 0.410 353 L N 0.278 121.516 121.223 0.025 0.000 2.046 353 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 353 L C 2.427 179.319 176.870 0.036 0.000 1.077 353 L CA 2.100 57.001 54.840 0.102 0.000 0.747 353 L CB -0.925 41.138 42.059 0.007 0.000 0.896 353 L HN 0.153 nan 8.230 nan 0.000 0.432 354 T N -0.513 113.985 114.554 -0.092 0.000 2.720 354 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 354 T C 1.728 176.427 174.700 -0.001 0.000 1.037 354 T CA 1.874 63.928 62.100 -0.077 0.000 1.144 354 T CB -0.231 68.512 68.868 -0.209 0.000 0.864 354 T HN 0.478 nan 8.240 nan 0.000 0.444 355 E N 0.593 120.790 120.200 -0.005 0.000 2.047 355 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 355 E C 2.447 179.089 176.600 0.070 0.000 0.987 355 E CA 0.761 57.180 56.400 0.031 0.000 0.799 355 E CB 0.040 29.753 29.700 0.022 0.000 0.752 355 E HN 0.271 nan 8.360 nan 0.000 0.449 356 K N 0.460 120.916 120.400 0.094 0.000 2.103 356 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 356 K C 2.171 178.854 176.600 0.139 0.000 1.048 356 K CA 0.867 57.223 56.287 0.114 0.000 0.930 356 K CB -0.452 32.133 32.500 0.143 0.000 0.716 356 K HN 0.098 nan 8.250 nan 0.000 0.444 357 V N 1.531 121.520 119.914 0.125 0.000 2.453 357 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 357 V C 2.308 178.518 176.094 0.192 0.000 1.048 357 V CA 1.462 63.851 62.300 0.148 0.000 1.049 357 V CB -0.335 31.539 31.823 0.085 0.000 0.672 357 V HN 0.295 nan 8.190 nan 0.000 0.457 358 K N 0.354 120.832 120.400 0.131 0.000 2.009 358 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 358 K C 2.362 179.031 176.600 0.116 0.000 1.049 358 K CA 1.596 57.951 56.287 0.113 0.000 0.929 358 K CB -0.550 31.996 32.500 0.077 0.000 0.714 358 K HN 0.439 nan 8.250 nan 0.000 0.440 359 A N 1.212 124.098 122.820 0.111 0.000 1.884 359 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 359 A C 2.068 179.728 177.584 0.127 0.000 1.197 359 A CA 1.888 53.986 52.037 0.101 0.000 0.637 359 A CB -1.000 18.056 19.000 0.094 0.000 0.827 359 A HN 0.445 nan 8.150 nan 0.000 0.450 360 F N 0.385 120.362 119.950 0.045 0.000 2.095 360 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 360 F C 1.901 177.761 175.800 0.101 0.000 1.104 360 F CA 2.004 60.041 58.000 0.061 0.000 1.232 360 F CB -0.172 38.860 39.000 0.054 0.000 0.987 360 F HN 0.153 nan 8.300 nan 0.000 0.475 361 L N -0.006 121.271 121.223 0.089 0.000 2.217 361 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 361 L C 2.425 179.292 176.870 -0.006 0.000 1.107 361 L CA 1.182 56.040 54.840 0.031 0.000 0.783 361 L CB -0.663 41.484 42.059 0.148 0.000 0.919 361 L HN 0.118 nan 8.230 nan 0.000 0.442 362 K N 0.851 121.252 120.400 0.002 0.000 2.025 362 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 362 K C 2.008 178.577 176.600 -0.052 0.000 1.049 362 K CA 1.218 57.501 56.287 -0.007 0.000 0.933 362 K CB -0.107 32.401 32.500 0.013 0.000 0.714 362 K HN 0.228 nan 8.250 nan 0.000 0.438 363 A N 0.729 123.501 122.820 -0.080 0.000 2.248 363 A HA -0.046 4.273 4.320 -0.001 0.000 0.210 363 A C 0.695 178.176 177.584 -0.172 0.000 1.174 363 A CA 0.896 52.869 52.037 -0.106 0.000 0.750 363 A CB -0.179 18.770 19.000 -0.086 0.000 0.780 363 A HN 0.362 nan 8.150 nan 0.000 0.478 364 N N -0.843 117.733 118.700 -0.206 0.000 2.451 364 N HA 0.103 4.842 4.740 -0.001 0.000 0.271 364 N C 0.350 175.754 175.510 -0.178 0.000 1.410 364 N CA -0.114 52.789 53.050 -0.244 0.000 0.884 364 N CB 0.515 38.774 38.487 -0.380 0.000 1.332 364 N HN 0.392 nan 8.380 nan 0.000 0.498 365 K N 0.473 120.807 120.400 -0.109 0.000 2.173 365 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 365 K C 1.991 178.518 176.600 -0.122 0.000 1.046 365 K CA 1.231 57.472 56.287 -0.076 0.000 0.929 365 K CB 0.083 32.553 32.500 -0.050 0.000 0.720 365 K HN 0.078 nan 8.250 nan 0.000 0.453 366 S N 1.152 116.757 115.700 -0.158 0.000 2.398 366 S HA -0.260 4.209 4.470 -0.001 0.000 0.220 366 S C 2.050 176.491 174.600 -0.266 0.000 1.038 366 S CA 1.786 59.880 58.200 -0.177 0.000 1.080 366 S CB -0.204 62.894 63.200 -0.171 0.000 1.039 366 S HN 0.323 nan 8.310 nan 0.000 0.419 367 R N -0.738 119.496 120.500 -0.444 0.000 2.096 367 R HA -0.051 4.289 4.340 -0.001 0.000 0.235 367 R C -0.204 175.584 176.300 -0.853 0.000 1.127 367 R CA 1.265 56.943 56.100 -0.703 0.000 0.968 367 R CB -0.151 29.524 30.300 -1.041 0.000 0.861 367 R HN 0.552 nan 8.270 nan 0.000 0.440 368 Y N -0.272 119.815 120.300 -0.356 0.000 2.721 368 Y HA 0.348 4.897 4.550 -0.001 0.000 0.328 368 Y C -1.939 173.823 175.900 -0.231 0.000 1.003 368 Y CA -3.505 54.284 58.100 -0.518 0.000 1.275 368 Y CB 1.229 39.356 38.460 -0.555 0.000 1.097 368 Y HN 0.032 nan 8.280 nan 0.000 0.514 369 P HA -0.164 nan 4.420 nan 0.000 0.208 369 P C 0.342 177.670 177.300 0.047 0.000 1.189 369 P CA 1.484 64.588 63.100 0.008 0.000 0.931 369 P CB 0.413 32.136 31.700 0.038 0.000 0.783 370 D N -1.286 119.172 120.400 0.097 0.000 2.387 370 D HA 0.420 5.060 4.640 -0.001 0.000 0.251 370 D C -0.163 176.215 176.300 0.131 0.000 1.141 370 D CA 0.180 54.234 54.000 0.090 0.000 0.987 370 D CB 0.896 41.737 40.800 0.069 0.000 1.116 370 D HN 0.123 nan 8.370 nan 0.000 0.491 371 S N -0.777 114.978 115.700 0.092 0.000 2.714 371 S HA 0.335 4.804 4.470 -0.001 0.000 0.297 371 S C -1.473 173.175 174.600 0.080 0.000 0.993 371 S CA -0.952 57.307 58.200 0.099 0.000 0.844 371 S CB 0.569 63.827 63.200 0.097 0.000 1.043 371 S HN 0.281 nan 8.310 nan 0.000 0.457 372 T N 1.767 116.373 114.554 0.087 0.000 2.912 372 T HA 0.684 5.033 4.350 -0.001 0.000 0.299 372 T C -0.968 173.789 174.700 0.094 0.000 1.052 372 T CA -0.796 61.348 62.100 0.074 0.000 0.996 372 T CB 1.704 70.600 68.868 0.046 0.000 1.070 372 T HN 1.024 nan 8.240 nan 0.000 0.465 373 V N 3.649 123.616 119.914 0.088 0.000 2.409 373 V HA 0.512 4.631 4.120 -0.001 0.000 0.291 373 V C -0.432 175.717 176.094 0.092 0.000 1.020 373 V CA -0.905 61.452 62.300 0.095 0.000 0.848 373 V CB 1.464 33.345 31.823 0.097 0.000 0.990 373 V HN 0.687 nan 8.190 nan 0.000 0.430 374 K N 4.240 124.696 120.400 0.093 0.000 2.292 374 K HA 0.466 4.785 4.320 -0.001 0.000 0.257 374 K C -1.219 175.471 176.600 0.150 0.000 0.940 374 K CA -0.559 55.786 56.287 0.097 0.000 0.811 374 K CB 2.800 35.331 32.500 0.053 0.000 1.120 374 K HN 0.764 nan 8.250 nan 0.000 0.428 375 Y N 3.212 123.519 120.300 0.013 0.000 2.352 375 Y HA 0.508 5.057 4.550 -0.001 0.000 0.339 375 Y C -0.759 175.141 175.900 0.001 0.000 0.992 375 Y CA -0.931 57.173 58.100 0.006 0.000 1.100 375 Y CB 1.001 39.467 38.460 0.009 0.000 1.192 375 Y HN 0.474 nan 8.280 nan 0.000 0.458 376 I N 5.899 126.157 120.570 -0.520 0.000 2.406 376 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 376 I C -1.176 174.480 176.117 -0.768 0.000 0.999 376 I CA -0.696 60.282 61.300 -0.537 0.000 1.124 376 I CB 1.706 39.572 38.000 -0.224 0.000 1.289 376 I HN 0.610 nan 8.210 nan 0.000 0.441 377 D N 8.937 128.927 120.400 -0.683 0.000 2.458 377 D HA 0.272 4.911 4.640 -0.001 0.000 0.258 377 D C -1.778 174.375 176.300 -0.245 0.000 1.134 377 D CA -1.907 51.835 54.000 -0.429 0.000 0.915 377 D CB 1.194 41.789 40.800 -0.343 0.000 1.028 377 D HN 0.252 nan 8.370 nan 0.000 0.508 378 P HA 0.106 nan 4.420 nan 0.000 0.255 378 P C 0.837 178.071 177.300 -0.110 0.000 1.427 378 P CA -0.132 62.898 63.100 -0.117 0.000 0.863 378 P CB 0.532 32.179 31.700 -0.087 0.000 1.444 379 S N 0.391 115.976 115.700 -0.192 0.000 2.365 379 S HA -0.196 4.274 4.470 -0.001 0.000 0.221 379 S C 1.529 176.049 174.600 -0.134 0.000 1.037 379 S CA 1.484 59.546 58.200 -0.229 0.000 1.060 379 S CB -1.025 61.930 63.200 -0.407 0.000 0.974 379 S HN 0.225 nan 8.310 nan 0.000 0.427 380 Y N 1.414 121.716 120.300 0.004 0.000 2.352 380 Y HA 0.072 4.621 4.550 -0.001 0.000 0.292 380 Y C 2.342 178.249 175.900 0.011 0.000 1.136 380 Y CA 0.303 58.410 58.100 0.012 0.000 1.227 380 Y CB -0.798 37.669 38.460 0.012 0.000 0.991 380 Y HN 0.239 nan 8.280 nan 0.000 0.545 381 M N -1.089 118.587 119.600 0.126 0.000 2.296 381 M HA -0.158 4.321 4.480 -0.001 0.000 0.265 381 M C 1.882 178.214 176.300 0.052 0.000 1.064 381 M CA 1.513 56.858 55.300 0.074 0.000 1.109 381 M CB -0.413 32.208 32.600 0.035 0.000 1.396 381 M HN 0.267 nan 8.290 nan 0.000 0.430 382 I N -0.092 120.501 120.570 0.038 0.000 2.277 382 I HA -0.230 3.939 4.170 -0.001 0.000 0.243 382 I C 2.407 178.559 176.117 0.057 0.000 1.094 382 I CA 1.230 62.547 61.300 0.027 0.000 1.393 382 I CB -0.290 37.711 38.000 0.002 0.000 1.078 382 I HN 0.273 nan 8.210 nan 0.000 0.417 383 R N 0.952 121.504 120.500 0.088 0.000 2.153 383 R HA 0.086 4.425 4.340 -0.001 0.000 0.218 383 R C 1.593 177.962 176.300 0.115 0.000 1.072 383 R CA 1.062 57.227 56.100 0.109 0.000 0.990 383 R CB -0.178 30.206 30.300 0.140 0.000 0.889 383 R HN 0.240 nan 8.270 nan 0.000 0.452 384 A N 0.896 123.785 122.820 0.115 0.000 2.507 384 A HA 0.163 4.482 4.320 -0.001 0.000 0.270 384 A C 0.424 178.058 177.584 0.084 0.000 1.318 384 A CA -0.569 51.528 52.037 0.100 0.000 0.924 384 A CB -0.326 18.730 19.000 0.094 0.000 1.061 384 A HN 0.469 nan 8.150 nan 0.000 0.516 385 C N -1.936 117.409 119.300 0.076 0.000 2.562 385 C HA 0.875 5.334 4.460 -0.001 0.000 0.332 385 C C -3.017 172.005 174.990 0.054 0.000 1.201 385 C CA -2.510 56.541 59.018 0.056 0.000 1.803 385 C CB 1.619 29.383 27.740 0.039 0.000 2.328 385 C HN 0.260 nan 8.230 nan 0.000 0.500 386 P HA 0.376 nan 4.420 nan 0.000 0.272 386 P C -2.634 174.678 177.300 0.021 0.000 1.223 386 P CA -0.899 62.210 63.100 0.014 0.000 0.784 386 P CB -0.335 31.341 31.700 -0.041 0.000 0.923 387 P HA 0.040 nan 4.420 nan 0.000 0.271 387 P C 0.079 177.392 177.300 0.021 0.000 1.216 387 P CA -0.076 63.053 63.100 0.048 0.000 0.776 387 P CB 0.086 31.824 31.700 0.063 0.000 0.881 388 S N 1.984 117.700 115.700 0.027 0.000 2.563 388 S HA 0.082 4.551 4.470 -0.001 0.000 0.269 388 S C 1.558 176.173 174.600 0.026 0.000 1.364 388 S CA 0.156 58.365 58.200 0.016 0.000 1.010 388 S CB 0.010 63.217 63.200 0.012 0.000 0.877 388 S HN 0.526 nan 8.310 nan 0.000 0.549 389 A N 2.154 124.985 122.820 0.018 0.000 1.908 389 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 389 A C 2.236 179.848 177.584 0.047 0.000 1.181 389 A CA 1.640 53.692 52.037 0.025 0.000 0.627 389 A CB -1.109 17.902 19.000 0.019 0.000 0.818 389 A HN 0.920 nan 8.150 nan 0.000 0.445 390 N N -0.127 118.602 118.700 0.049 0.000 2.188 390 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 390 N C 0.982 176.568 175.510 0.127 0.000 1.018 390 N CA 1.477 54.569 53.050 0.071 0.000 0.858 390 N CB -0.280 38.231 38.487 0.039 0.000 0.989 390 N HN 0.400 nan 8.380 nan 0.000 0.426 391 D N 1.044 121.519 120.400 0.125 0.000 2.144 391 D HA -0.022 4.617 4.640 -0.001 0.000 0.200 391 D C 1.852 178.279 176.300 0.211 0.000 0.978 391 D CA 0.551 54.680 54.000 0.215 0.000 0.833 391 D CB -0.093 40.822 40.800 0.192 0.000 0.961 391 D HN 0.190 nan 8.370 nan 0.000 0.470 392 A N 0.730 123.619 122.820 0.114 0.000 1.877 392 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 392 A C 2.164 179.779 177.584 0.052 0.000 1.186 392 A CA 1.090 53.161 52.037 0.056 0.000 0.620 392 A CB -0.815 18.202 19.000 0.028 0.000 0.822 392 A HN 0.279 nan 8.150 nan 0.000 0.443 393 L N -1.329 119.945 121.223 0.086 0.000 2.042 393 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 393 L C 2.197 179.155 176.870 0.147 0.000 1.076 393 L CA 2.296 57.188 54.840 0.087 0.000 0.749 393 L CB -0.726 41.397 42.059 0.106 0.000 0.893 393 L HN 0.463 nan 8.230 nan 0.000 0.432 394 F N -0.899 119.091 119.950 0.068 0.000 2.113 394 F HA -0.275 4.251 4.527 -0.002 0.000 0.297 394 F C 2.516 178.372 175.800 0.094 0.000 1.103 394 F CA 1.796 59.877 58.000 0.134 0.000 1.248 394 F CB -0.372 38.731 39.000 0.172 0.000 0.999 394 F HN 0.171 nan 8.300 nan 0.000 0.475 395 C N 0.574 119.865 119.300 -0.016 0.000 2.413 395 C HA -0.194 4.265 4.460 -0.001 0.000 0.276 395 C C 3.140 177.966 174.990 -0.273 0.000 1.236 395 C CA 1.256 60.129 59.018 -0.243 0.000 1.735 395 C CB -1.765 25.816 27.740 -0.264 0.000 2.031 395 C HN 0.653 nan 8.230 nan 0.000 0.474 396 A N 0.082 122.787 122.820 -0.191 0.000 1.902 396 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 396 A C 2.180 179.626 177.584 -0.229 0.000 1.181 396 A CA 2.501 54.416 52.037 -0.203 0.000 0.623 396 A CB -1.070 17.838 19.000 -0.153 0.000 0.818 396 A HN 0.590 nan 8.150 nan 0.000 0.443 397 T N 0.595 115.018 114.554 -0.218 0.000 2.674 397 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 397 T C 1.853 176.294 174.700 -0.432 0.000 1.039 397 T CA 1.475 63.387 62.100 -0.313 0.000 1.150 397 T CB -0.449 68.251 68.868 -0.281 0.000 0.864 397 T HN 0.351 nan 8.240 nan 0.000 0.427 398 L N 0.778 121.761 121.223 -0.401 0.000 1.990 398 L HA -0.180 4.159 4.340 -0.001 0.000 0.213 398 L C 3.073 179.786 176.870 -0.261 0.000 1.072 398 L CA 1.527 56.197 54.840 -0.283 0.000 0.755 398 L CB -0.713 41.195 42.059 -0.253 0.000 0.889 398 L HN 0.272 nan 8.230 nan 0.000 0.432 399 A N -0.936 121.696 122.820 -0.312 0.000 1.933 399 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 399 A C 2.344 179.681 177.584 -0.412 0.000 1.175 399 A CA 2.305 54.115 52.037 -0.377 0.000 0.628 399 A CB -0.866 17.910 19.000 -0.373 0.000 0.814 399 A HN 0.398 nan 8.150 nan 0.000 0.444 400 T N 0.389 114.731 114.554 -0.352 0.000 2.674 400 T HA -0.089 4.260 4.350 -0.001 0.000 0.265 400 T C 1.806 176.270 174.700 -0.393 0.000 1.039 400 T CA 1.571 63.448 62.100 -0.371 0.000 1.150 400 T CB -0.394 68.302 68.868 -0.287 0.000 0.864 400 T HN 0.364 nan 8.240 nan 0.000 0.427 401 L N 0.724 121.791 121.223 -0.260 0.000 2.131 401 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 401 L C 2.941 179.722 176.870 -0.147 0.000 1.092 401 L CA 0.965 55.744 54.840 -0.101 0.000 0.759 401 L CB -0.594 41.393 42.059 -0.119 0.000 0.903 401 L HN 0.238 nan 8.230 nan 0.000 0.435 402 A N -0.364 122.286 122.820 -0.285 0.000 1.902 402 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 402 A C 2.313 179.561 177.584 -0.560 0.000 1.181 402 A CA 1.809 53.516 52.037 -0.551 0.000 0.623 402 A CB -0.723 17.986 19.000 -0.486 0.000 0.818 402 A HN 0.200 nan 8.150 nan 0.000 0.443 403 V N -0.676 118.982 119.914 -0.427 0.000 2.453 403 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 403 V C 2.236 178.201 176.094 -0.215 0.000 1.048 403 V CA 2.150 64.304 62.300 -0.243 0.000 1.049 403 V CB -1.129 30.502 31.823 -0.320 0.000 0.672 403 V HN 0.731 nan 8.190 nan 0.000 0.457 404 H N -0.200 118.796 119.070 -0.123 0.000 2.290 404 H HA -0.140 4.415 4.556 -0.002 0.000 0.298 404 H C 2.519 177.818 175.328 -0.049 0.000 1.087 404 H CA 1.616 57.650 56.048 -0.023 0.000 1.291 404 H CB 0.188 29.980 29.762 0.051 0.000 1.369 404 H HN 0.329 nan 8.280 nan 0.000 0.492 405 E N 0.455 120.696 120.200 0.069 0.000 2.072 405 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 405 E C 2.460 179.113 176.600 0.088 0.000 0.985 405 E CA 0.840 57.301 56.400 0.103 0.000 0.801 405 E CB -0.289 29.545 29.700 0.222 0.000 0.750 405 E HN 0.478 nan 8.360 nan 0.000 0.452 406 A N 1.222 124.002 122.820 -0.067 0.000 1.930 406 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 406 A C 2.181 179.853 177.584 0.146 0.000 1.175 406 A CA 1.213 53.269 52.037 0.031 0.000 0.627 406 A CB -0.324 18.559 19.000 -0.195 0.000 0.815 406 A HN 0.110 nan 8.150 nan 0.000 0.443 407 M N -0.249 119.364 119.600 0.022 0.000 2.108 407 M HA -0.103 4.376 4.480 -0.001 0.000 0.261 407 M C 2.059 178.479 176.300 0.201 0.000 1.066 407 M CA 1.497 56.842 55.300 0.075 0.000 1.107 407 M CB -1.369 30.989 32.600 -0.403 0.000 1.356 407 M HN 0.442 nan 8.290 nan 0.000 0.406 408 A N -0.304 122.593 122.820 0.128 0.000 2.281 408 A HA 0.413 4.732 4.320 -0.001 0.000 0.231 408 A C 1.474 179.103 177.584 0.074 0.000 1.317 408 A CA 0.658 52.767 52.037 0.120 0.000 0.959 408 A CB -1.397 17.667 19.000 0.106 0.000 0.900 408 A HN 0.715 nan 8.150 nan 0.000 0.497 409 G N -1.638 107.195 108.800 0.054 0.000 2.179 409 G HA2 0.017 3.976 3.960 -0.001 0.000 0.257 409 G HA3 0.017 3.976 3.960 -0.001 0.000 0.257 409 G C 0.454 175.334 174.900 -0.034 0.000 1.010 409 G CA 0.463 45.477 45.100 -0.143 0.000 0.736 409 G HN 1.693 nan 8.290 nan 0.000 0.513 410 A N -0.679 122.208 122.820 0.111 0.000 2.425 410 A HA 0.810 5.130 4.320 -0.001 0.000 0.249 410 A C 0.591 178.288 177.584 0.187 0.000 1.084 410 A CA 1.189 53.321 52.037 0.159 0.000 0.781 410 A CB 1.015 20.194 19.000 0.298 0.000 1.019 410 A HN 1.572 nan 8.150 nan 0.000 0.490 411 T N -0.264 114.326 114.554 0.060 0.000 2.840 411 T HA 0.538 4.887 4.350 -0.001 0.000 0.317 411 T C 0.540 175.200 174.700 -0.066 0.000 1.401 411 T CA 0.825 62.935 62.100 0.017 0.000 1.028 411 T CB 0.843 69.718 68.868 0.011 0.000 1.317 411 T HN 2.504 nan 8.240 nan 0.000 0.495 412 G N 0.868 109.617 108.800 -0.085 0.000 2.148 412 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.254 412 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.254 412 G C 0.602 175.411 174.900 -0.151 0.000 0.981 412 G CA 0.603 45.646 45.100 -0.095 0.000 0.670 412 G HN 1.777 nan 8.290 nan 0.000 0.528 413 C N -1.052 118.088 119.300 -0.267 0.000 3.044 413 C HA 0.947 5.406 4.460 -0.001 0.000 0.315 413 C C 0.333 175.005 174.990 -0.529 0.000 1.320 413 C CA -1.242 57.571 59.018 -0.343 0.000 1.582 413 C CB 1.376 28.917 27.740 -0.332 0.000 2.039 413 C HN 1.149 nan 8.230 nan 0.000 0.466 414 I N -0.527 119.819 120.570 -0.374 0.000 2.910 414 I HA 0.742 4.912 4.170 -0.001 0.000 0.310 414 I C -0.607 175.409 176.117 -0.168 0.000 1.043 414 I CA -0.935 60.196 61.300 -0.282 0.000 1.053 414 I CB 1.474 39.428 38.000 -0.077 0.000 1.242 414 I HN 0.870 nan 8.210 nan 0.000 0.452 415 I N 2.886 123.508 120.570 0.086 0.000 2.428 415 I HA 0.820 4.989 4.170 -0.001 0.000 0.296 415 I C -0.157 176.068 176.117 0.181 0.000 0.985 415 I CA -0.097 61.341 61.300 0.230 0.000 1.260 415 I CB 1.211 39.448 38.000 0.395 0.000 1.389 415 I HN 0.973 nan 8.210 nan 0.000 0.484 416 A N 7.763 130.686 122.820 0.172 0.000 2.583 416 A HA 0.721 5.040 4.320 -0.001 0.000 0.289 416 A C -1.379 176.246 177.584 0.067 0.000 1.151 416 A CA -0.775 51.337 52.037 0.126 0.000 0.695 416 A CB 1.879 20.930 19.000 0.084 0.000 1.290 416 A HN 0.663 nan 8.150 nan 0.000 0.419 417 M N 1.024 120.621 119.600 -0.005 0.000 2.197 417 M HA 0.489 4.969 4.480 -0.001 0.000 0.301 417 M C -1.184 175.000 176.300 -0.194 0.000 0.987 417 M CA -0.182 55.020 55.300 -0.163 0.000 0.921 417 M CB 1.488 33.974 32.600 -0.190 0.000 1.569 417 M HN 0.811 nan 8.290 nan 0.000 0.431 418 R N 1.943 122.316 120.500 -0.212 0.000 2.686 418 R HA 0.410 4.750 4.340 -0.001 0.000 0.283 418 R C -0.778 175.466 176.300 -0.093 0.000 0.978 418 R CA -0.662 55.195 56.100 -0.405 0.000 0.897 418 R CB 1.434 31.474 30.300 -0.433 0.000 1.192 418 R HN 0.894 nan 8.270 nan 0.000 0.457 419 H N 1.615 120.807 119.070 0.202 0.000 2.626 419 H HA -0.226 4.329 4.556 -0.001 0.000 0.317 419 H C -0.198 175.166 175.328 0.060 0.000 1.140 419 H CA 0.692 56.825 56.048 0.142 0.000 1.134 419 H CB -1.189 28.627 29.762 0.089 0.000 1.486 419 H HN 0.813 nan 8.280 nan 0.000 0.417 420 N N -1.362 117.403 118.700 0.108 0.000 2.741 420 N HA -0.212 4.527 4.740 -0.001 0.000 0.251 420 N C -0.957 174.578 175.510 0.042 0.000 1.112 420 N CA 1.529 54.611 53.050 0.053 0.000 0.750 420 N CB -0.557 37.976 38.487 0.077 0.000 1.119 420 N HN 0.700 nan 8.380 nan 0.000 0.561 421 N N -1.227 117.477 118.700 0.006 0.000 2.265 421 N HA 0.440 5.179 4.740 -0.001 0.000 0.300 421 N C -1.311 174.151 175.510 -0.079 0.000 1.148 421 N CA -0.586 52.493 53.050 0.049 0.000 0.772 421 N CB 1.016 39.574 38.487 0.118 0.000 1.434 421 N HN 0.052 nan 8.380 nan 0.000 0.481 422 Y N 1.565 121.933 120.300 0.113 0.000 2.327 422 Y HA 0.447 4.997 4.550 -0.000 0.000 0.336 422 Y C 0.429 176.384 175.900 0.092 0.000 1.035 422 Y CA -0.620 57.542 58.100 0.104 0.000 1.165 422 Y CB 0.471 38.985 38.460 0.089 0.000 1.181 422 Y HN 0.302 nan 8.280 nan 0.000 0.494 423 I N 0.871 121.558 120.570 0.195 0.000 3.002 423 I HA 0.613 4.782 4.170 -0.001 0.000 0.310 423 I C -1.416 174.780 176.117 0.132 0.000 1.087 423 I CA -1.269 60.117 61.300 0.144 0.000 1.017 423 I CB 2.247 40.320 38.000 0.121 0.000 1.226 423 I HN 0.361 nan 8.210 nan 0.000 0.443 424 L N 3.961 125.235 121.223 0.085 0.000 2.307 424 L HA 0.675 5.015 4.340 -0.001 0.000 0.282 424 L C -0.827 176.024 176.870 -0.033 0.000 1.051 424 L CA -0.948 53.915 54.840 0.039 0.000 0.804 424 L CB 1.809 43.895 42.059 0.045 0.000 1.197 424 L HN 0.419 nan 8.230 nan 0.000 0.431 425 V N 3.542 123.398 119.914 -0.097 0.000 2.612 425 V HA 0.304 4.423 4.120 -0.001 0.000 0.301 425 V C -2.403 173.574 176.094 -0.194 0.000 1.059 425 V CA -1.735 60.458 62.300 -0.178 0.000 0.886 425 V CB 2.142 33.837 31.823 -0.212 0.000 1.007 425 V HN 0.590 nan 8.190 nan 0.000 0.426 426 P HA 0.258 nan 4.420 nan 0.000 0.265 426 P C 1.122 178.331 177.300 -0.151 0.000 1.193 426 P CA 0.195 63.198 63.100 -0.162 0.000 0.765 426 P CB 0.732 32.348 31.700 -0.141 0.000 0.823 427 I N 2.573 123.071 120.570 -0.120 0.000 2.194 427 I HA -0.336 3.834 4.170 -0.001 0.000 0.246 427 I C 2.114 178.194 176.117 -0.062 0.000 1.093 427 I CA 1.736 62.988 61.300 -0.081 0.000 1.355 427 I CB -0.446 37.520 38.000 -0.057 0.000 1.046 427 I HN 0.450 nan 8.210 nan 0.000 0.413 428 K N 0.246 120.607 120.400 -0.065 0.000 2.074 428 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 428 K C 2.098 178.666 176.600 -0.053 0.000 1.048 428 K CA 1.504 57.762 56.287 -0.048 0.000 0.926 428 K CB -0.369 32.103 32.500 -0.048 0.000 0.713 428 K HN 0.227 nan 8.250 nan 0.000 0.444 429 V N 1.293 121.144 119.914 -0.106 0.000 2.270 429 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 429 V C 2.436 178.491 176.094 -0.064 0.000 1.043 429 V CA 1.996 64.216 62.300 -0.134 0.000 1.014 429 V CB -0.694 30.915 31.823 -0.355 0.000 0.645 429 V HN 0.347 nan 8.190 nan 0.000 0.447 430 A N 0.809 123.572 122.820 -0.094 0.000 1.902 430 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 430 A C 2.340 179.958 177.584 0.058 0.000 1.181 430 A CA 2.415 54.457 52.037 0.008 0.000 0.623 430 A CB -1.008 17.980 19.000 -0.020 0.000 0.818 430 A HN 0.639 nan 8.150 nan 0.000 0.443 431 T N -3.438 111.134 114.554 0.030 0.000 3.160 431 T HA 0.106 4.455 4.350 -0.001 0.000 0.257 431 T C 1.468 176.203 174.700 0.059 0.000 1.147 431 T CA 1.202 63.330 62.100 0.047 0.000 1.064 431 T CB 0.039 68.927 68.868 0.033 0.000 0.949 431 T HN 0.210 nan 8.240 nan 0.000 0.526 432 S N 0.450 116.187 115.700 0.061 0.000 2.492 432 S HA 0.328 4.798 4.470 -0.001 0.000 0.218 432 S C 0.715 175.363 174.600 0.081 0.000 1.016 432 S CA -0.053 58.184 58.200 0.062 0.000 0.916 432 S CB 0.244 63.471 63.200 0.045 0.000 0.791 432 S HN 0.641 nan 8.310 nan 0.000 0.513 433 V N 0.956 120.938 119.914 0.113 0.000 3.040 433 V HA 0.794 4.913 4.120 -0.001 0.000 0.312 433 V C -0.849 175.314 176.094 0.116 0.000 1.115 433 V CA -1.515 60.852 62.300 0.112 0.000 0.998 433 V CB 1.904 33.805 31.823 0.130 0.000 1.042 433 V HN 0.370 nan 8.190 nan 0.000 0.433 434 R N 0.966 121.523 120.500 0.095 0.000 2.725 434 R HA 0.740 5.080 4.340 -0.001 0.000 0.277 434 R C -0.756 175.600 176.300 0.093 0.000 0.987 434 R CA -0.954 55.207 56.100 0.102 0.000 0.901 434 R CB 2.392 32.764 30.300 0.121 0.000 1.207 434 R HN 0.765 nan 8.270 nan 0.000 0.463 435 R N 1.367 121.935 120.500 0.114 0.000 2.441 435 R HA 0.513 4.852 4.340 -0.001 0.000 0.284 435 R C -1.067 175.400 176.300 0.278 0.000 1.070 435 R CA -0.439 55.760 56.100 0.165 0.000 1.047 435 R CB 1.382 31.743 30.300 0.101 0.000 1.016 435 R HN 0.466 nan 8.270 nan 0.000 0.477 436 V N 4.666 124.735 119.914 0.258 0.000 3.087 436 V HA 0.253 4.373 4.120 -0.001 0.000 0.306 436 V C -0.442 175.591 176.094 -0.103 0.000 1.187 436 V CA -0.965 61.340 62.300 0.009 0.000 0.999 436 V CB 2.380 34.180 31.823 -0.037 0.000 1.049 436 V HN 0.684 nan 8.190 nan 0.000 0.431 437 L N 3.308 124.207 121.223 -0.540 0.000 2.525 437 L HA 0.131 4.470 4.340 -0.001 0.000 0.278 437 L C 0.187 176.952 176.870 -0.176 0.000 1.218 437 L CA 0.505 55.105 54.840 -0.400 0.000 0.878 437 L CB 0.230 41.975 42.059 -0.522 0.000 1.127 437 L HN 0.638 nan 8.230 nan 0.000 0.492 438 D N 3.943 124.317 120.400 -0.044 0.000 2.359 438 D HA 0.141 4.781 4.640 -0.001 0.000 0.230 438 D C 0.903 177.185 176.300 -0.029 0.000 1.118 438 D CA -0.277 53.704 54.000 -0.031 0.000 0.844 438 D CB 1.307 42.125 40.800 0.030 0.000 1.059 438 D HN 0.395 nan 8.370 nan 0.000 0.493 439 L N 3.583 124.733 121.223 -0.122 0.000 2.549 439 L HA -0.054 4.285 4.340 -0.001 0.000 0.229 439 L C 1.906 178.868 176.870 0.154 0.000 1.158 439 L CA 0.522 55.298 54.840 -0.105 0.000 0.842 439 L CB -0.157 41.749 42.059 -0.255 0.000 0.952 439 L HN 0.209 nan 8.230 nan 0.000 0.452 440 R N 0.283 120.837 120.500 0.091 0.000 2.334 440 R HA 0.235 4.574 4.340 -0.001 0.000 0.216 440 R C 0.863 177.222 176.300 0.098 0.000 0.905 440 R CA 0.203 56.361 56.100 0.096 0.000 1.064 440 R CB -0.253 30.079 30.300 0.053 0.000 1.046 440 R HN 0.153 nan 8.270 nan 0.000 0.508 441 G N 0.560 109.433 108.800 0.121 0.000 2.537 441 G HA2 0.041 4.001 3.960 -0.001 0.000 0.273 441 G HA3 0.041 4.001 3.960 -0.001 0.000 0.273 441 G C 0.530 175.498 174.900 0.113 0.000 1.189 441 G CA -0.402 44.762 45.100 0.107 0.000 0.881 441 G HN -0.073 nan 8.290 nan 0.000 0.535 442 Q N -0.555 119.290 119.800 0.074 0.000 2.096 442 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 442 Q C 2.586 178.621 176.000 0.059 0.000 0.982 442 Q CA 0.964 56.798 55.803 0.051 0.000 0.850 442 Q CB -0.434 28.320 28.738 0.027 0.000 0.901 442 Q HN 0.518 nan 8.270 nan 0.000 0.422 443 L N -0.163 121.120 121.223 0.100 0.000 1.970 443 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 443 L C 2.064 179.008 176.870 0.123 0.000 1.071 443 L CA 1.933 56.844 54.840 0.118 0.000 0.751 443 L CB -1.010 41.161 42.059 0.187 0.000 0.889 443 L HN 0.417 nan 8.230 nan 0.000 0.432 444 W N 0.707 122.015 121.300 0.012 0.000 2.350 444 W HA -0.229 4.430 4.660 -0.001 0.000 0.289 444 W C 2.488 179.004 176.519 -0.006 0.000 1.215 444 W CA 1.666 59.008 57.345 -0.005 0.000 1.236 444 W CB -0.041 29.409 29.460 -0.017 0.000 1.130 444 W HN 0.245 nan 8.180 nan 0.000 0.541 445 R N -0.040 120.463 120.500 0.004 0.000 2.096 445 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 445 R C 2.282 178.486 176.300 -0.160 0.000 1.127 445 R CA 1.627 57.682 56.100 -0.075 0.000 0.968 445 R CB -0.608 29.692 30.300 0.000 0.000 0.861 445 R HN 0.337 nan 8.270 nan 0.000 0.440 446 Q N 0.006 119.725 119.800 -0.135 0.000 2.119 446 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 446 Q C 2.176 178.031 176.000 -0.241 0.000 0.972 446 Q CA 1.204 56.921 55.803 -0.144 0.000 0.847 446 Q CB 0.150 28.838 28.738 -0.083 0.000 0.903 446 Q HN 0.173 nan 8.270 nan 0.000 0.433 447 V N 1.157 120.832 119.914 -0.398 0.000 2.343 447 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 447 V C 2.180 177.930 176.094 -0.574 0.000 1.051 447 V CA 1.814 63.767 62.300 -0.578 0.000 1.036 447 V CB -0.578 30.610 31.823 -1.058 0.000 0.654 447 V HN 0.334 nan 8.190 nan 0.000 0.451 448 R N -0.021 120.100 120.500 -0.632 0.000 2.083 448 R HA -0.218 4.121 4.340 -0.001 0.000 0.237 448 R C 2.351 178.523 176.300 -0.214 0.000 1.137 448 R CA 1.777 57.648 56.100 -0.381 0.000 0.951 448 R CB -0.510 29.624 30.300 -0.278 0.000 0.851 448 R HN 0.662 nan 8.270 nan 0.000 0.434 449 E N 1.556 121.646 120.200 -0.182 0.000 2.033 449 E HA -0.232 4.118 4.350 -0.001 0.000 0.199 449 E C 2.065 178.599 176.600 -0.109 0.000 1.011 449 E CA 2.002 58.330 56.400 -0.119 0.000 0.815 449 E CB -0.148 29.492 29.700 -0.099 0.000 0.755 449 E HN 0.488 nan 8.360 nan 0.000 0.451 450 I N -0.225 120.268 120.570 -0.128 0.000 2.761 450 I HA 0.010 4.179 4.170 -0.001 0.000 0.261 450 I C 1.062 177.128 176.117 -0.085 0.000 1.198 450 I CA 0.636 61.877 61.300 -0.098 0.000 1.482 450 I CB -0.517 37.422 38.000 -0.101 0.000 1.100 450 I HN -0.031 nan 8.210 nan 0.000 0.445 451 T N 0.060 114.543 114.554 -0.118 0.000 2.918 451 T HA 0.495 4.844 4.350 -0.001 0.000 0.283 451 T C 0.273 174.944 174.700 -0.049 0.000 1.001 451 T CA -0.629 61.416 62.100 -0.092 0.000 1.041 451 T CB 1.841 70.625 68.868 -0.141 0.000 1.028 451 T HN 0.032 nan 8.240 nan 0.000 0.511 452 V N 2.557 122.463 119.914 -0.012 0.000 2.872 452 V HA 0.037 4.156 4.120 -0.001 0.000 0.302 452 V C 0.100 176.196 176.094 0.003 0.000 1.166 452 V CA 0.429 62.745 62.300 0.026 0.000 1.298 452 V CB -0.333 31.501 31.823 0.018 0.000 0.894 452 V HN 0.913 nan 8.190 nan 0.000 0.509 453 D N 3.400 123.811 120.400 0.019 0.000 2.362 453 D HA 0.420 5.059 4.640 -0.001 0.000 0.247 453 D C 0.757 177.073 176.300 0.028 0.000 1.050 453 D CA -0.639 53.368 54.000 0.012 0.000 0.839 453 D CB 2.020 42.820 40.800 -0.001 0.000 1.283 453 D HN 0.263 nan 8.370 nan 0.000 0.477 454 L N 0.918 122.158 121.223 0.029 0.000 2.027 454 L HA -0.016 4.323 4.340 -0.001 0.000 0.206 454 L C 1.898 178.787 176.870 0.032 0.000 1.074 454 L CA 1.294 56.154 54.840 0.033 0.000 0.745 454 L CB -0.148 41.932 42.059 0.036 0.000 0.898 454 L HN 0.497 nan 8.230 nan 0.000 0.433 455 G N -0.099 108.718 108.800 0.028 0.000 3.397 455 G HA2 0.102 4.061 3.960 -0.001 0.000 0.248 455 G HA3 0.102 4.061 3.960 -0.001 0.000 0.248 455 G C 0.002 174.913 174.900 0.019 0.000 1.284 455 G CA 0.161 45.275 45.100 0.024 0.000 1.570 455 G HN 0.351 nan 8.290 nan 0.000 0.587 456 S N -0.725 114.988 115.700 0.022 0.000 2.532 456 S HA 0.348 4.817 4.470 -0.001 0.000 0.299 456 S C -0.859 173.756 174.600 0.025 0.000 1.105 456 S CA -0.910 57.300 58.200 0.017 0.000 1.018 456 S CB 2.383 65.588 63.200 0.008 0.000 1.021 456 S HN 0.060 nan 8.310 nan 0.000 0.483 457 D N 2.849 123.261 120.400 0.020 0.000 2.402 457 D HA 0.013 4.653 4.640 -0.001 0.000 0.268 457 D C 1.366 177.685 176.300 0.032 0.000 1.294 457 D CA 0.084 54.099 54.000 0.025 0.000 0.945 457 D CB 0.467 41.279 40.800 0.019 0.000 1.112 457 D HN 0.337 nan 8.370 nan 0.000 0.517 458 V N 5.450 125.393 119.914 0.049 0.000 2.277 458 V HA -0.312 3.808 4.120 -0.001 0.000 0.253 458 V C 2.586 178.717 176.094 0.061 0.000 1.067 458 V CA 2.447 64.790 62.300 0.072 0.000 1.047 458 V CB -0.495 31.383 31.823 0.092 0.000 0.649 458 V HN 0.637 nan 8.190 nan 0.000 0.447 459 R N -0.434 120.096 120.500 0.049 0.000 2.092 459 R HA -0.124 4.215 4.340 -0.001 0.000 0.226 459 R C 2.355 178.672 176.300 0.027 0.000 1.140 459 R CA 1.965 58.090 56.100 0.041 0.000 0.910 459 R CB -0.453 29.867 30.300 0.034 0.000 0.822 459 R HN 0.434 nan 8.270 nan 0.000 0.433 460 L N 0.685 121.919 121.223 0.019 0.000 2.187 460 L HA -0.171 4.168 4.340 -0.001 0.000 0.213 460 L C 2.679 179.549 176.870 -0.000 0.000 1.100 460 L CA 1.120 55.966 54.840 0.009 0.000 0.765 460 L CB -0.494 41.570 42.059 0.008 0.000 0.904 460 L HN 0.447 nan 8.230 nan 0.000 0.437 461 A N 0.382 123.200 122.820 -0.003 0.000 1.877 461 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 461 A C 2.420 179.977 177.584 -0.046 0.000 1.186 461 A CA 1.886 53.906 52.037 -0.028 0.000 0.620 461 A CB -0.503 18.477 19.000 -0.032 0.000 0.822 461 A HN 0.382 nan 8.150 nan 0.000 0.443 462 R N -0.089 120.396 120.500 -0.024 0.000 2.115 462 R HA -0.072 4.267 4.340 -0.001 0.000 0.226 462 R C 2.182 178.481 176.300 -0.001 0.000 1.100 462 R CA 1.632 57.722 56.100 -0.017 0.000 0.980 462 R CB -0.238 30.088 30.300 0.044 0.000 0.875 462 R HN 0.528 nan 8.270 nan 0.000 0.445 463 K N 0.594 120.997 120.400 0.006 0.000 2.057 463 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 463 K C 1.607 178.206 176.600 -0.000 0.000 1.049 463 K CA 1.390 57.682 56.287 0.008 0.000 0.931 463 K CB -0.025 32.481 32.500 0.010 0.000 0.714 463 K HN 0.278 nan 8.250 nan 0.000 0.440 464 L N 0.412 121.630 121.223 -0.009 0.000 2.554 464 L HA 0.028 4.367 4.340 -0.001 0.000 0.226 464 L C 2.267 179.125 176.870 -0.020 0.000 1.137 464 L CA 0.247 55.079 54.840 -0.013 0.000 0.863 464 L CB -0.176 41.873 42.059 -0.015 0.000 0.985 464 L HN 0.331 nan 8.230 nan 0.000 0.451 465 E N 1.671 121.854 120.200 -0.027 0.000 2.011 465 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 465 E C 2.234 178.828 176.600 -0.009 0.000 0.979 465 E CA 1.013 57.394 56.400 -0.031 0.000 0.822 465 E CB -0.004 29.664 29.700 -0.054 0.000 0.782 465 E HN 0.461 nan 8.360 nan 0.000 0.459 466 I N -0.690 119.882 120.570 0.002 0.000 2.502 466 I HA -0.242 3.928 4.170 -0.001 0.000 0.258 466 I C 2.260 178.382 176.117 0.008 0.000 1.172 466 I CA 1.114 62.421 61.300 0.011 0.000 1.430 466 I CB -0.607 37.405 38.000 0.021 0.000 1.086 466 I HN 0.078 nan 8.210 nan 0.000 0.440 467 R N 1.383 121.885 120.500 0.004 0.000 2.062 467 R HA -0.010 4.329 4.340 -0.001 0.000 0.229 467 R C 2.519 178.820 176.300 0.001 0.000 1.128 467 R CA 1.030 57.132 56.100 0.003 0.000 0.960 467 R CB -0.297 30.004 30.300 0.002 0.000 0.855 467 R HN 0.381 nan 8.270 nan 0.000 0.432 468 R N 0.802 121.300 120.500 -0.003 0.000 2.133 468 R HA -0.210 4.129 4.340 -0.001 0.000 0.247 468 R C 2.115 178.415 176.300 0.000 0.000 1.151 468 R CA 1.848 57.946 56.100 -0.004 0.000 0.971 468 R CB -0.181 30.113 30.300 -0.009 0.000 0.866 468 R HN 0.411 nan 8.270 nan 0.000 0.447 469 E N 0.394 120.596 120.200 0.003 0.000 2.028 469 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 469 E C 2.131 178.736 176.600 0.008 0.000 0.984 469 E CA 0.885 57.289 56.400 0.007 0.000 0.800 469 E CB -0.107 29.600 29.700 0.011 0.000 0.758 469 E HN 0.244 nan 8.360 nan 0.000 0.448 470 L N 1.281 122.509 121.223 0.009 0.000 2.051 470 L HA -0.282 4.057 4.340 -0.001 0.000 0.214 470 L C 2.662 179.537 176.870 0.009 0.000 1.076 470 L CA 1.380 56.226 54.840 0.010 0.000 0.758 470 L CB -0.480 41.585 42.059 0.010 0.000 0.890 470 L HN 0.260 nan 8.230 nan 0.000 0.433 471 E N 0.215 120.420 120.200 0.007 0.000 2.007 471 E HA -0.321 4.028 4.350 -0.001 0.000 0.203 471 E C 2.188 178.793 176.600 0.008 0.000 1.020 471 E CA 1.447 57.851 56.400 0.006 0.000 0.845 471 E CB -0.153 29.549 29.700 0.004 0.000 0.779 471 E HN 0.403 nan 8.360 nan 0.000 0.466 472 A N 1.940 124.764 122.820 0.006 0.000 1.923 472 A HA -0.303 4.016 4.320 -0.001 0.000 0.222 472 A C 2.352 179.941 177.584 0.008 0.000 1.258 472 A CA 2.729 54.770 52.037 0.006 0.000 0.670 472 A CB -1.502 17.500 19.000 0.004 0.000 0.834 472 A HN 0.678 nan 8.150 nan 0.000 0.470 473 I N -2.616 117.960 120.570 0.010 0.000 2.394 473 I HA -0.222 3.947 4.170 -0.001 0.000 0.251 473 I C 1.811 177.938 176.117 0.016 0.000 1.136 473 I CA 2.525 63.832 61.300 0.011 0.000 1.425 473 I CB -0.649 37.358 38.000 0.012 0.000 1.079 473 I HN 0.310 nan 8.210 nan 0.000 0.425 474 N N 1.255 119.965 118.700 0.018 0.000 2.171 474 N HA -0.166 4.573 4.740 -0.001 0.000 0.184 474 N C 1.942 177.467 175.510 0.025 0.000 1.021 474 N CA 1.255 54.320 53.050 0.024 0.000 0.854 474 N CB -0.194 38.305 38.487 0.020 0.000 0.994 474 N HN 0.280 nan 8.380 nan 0.000 0.426 475 R N 1.570 122.081 120.500 0.018 0.000 2.096 475 R HA -0.111 4.229 4.340 -0.001 0.000 0.240 475 R C 1.572 177.883 176.300 0.019 0.000 1.139 475 R CA 1.647 57.757 56.100 0.016 0.000 0.952 475 R CB -0.707 29.599 30.300 0.010 0.000 0.854 475 R HN 0.208 nan 8.270 nan 0.000 0.436 476 N N 0.278 118.987 118.700 0.015 0.000 2.036 476 N HA -0.175 4.564 4.740 -0.001 0.000 0.195 476 N C 1.693 177.212 175.510 0.016 0.000 1.037 476 N CA 1.351 54.408 53.050 0.010 0.000 0.855 476 N CB -0.376 38.114 38.487 0.005 0.000 1.033 476 N HN 0.185 nan 8.380 nan 0.000 0.423 477 R N 1.046 121.563 120.500 0.028 0.000 2.096 477 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 477 R C 1.010 177.373 176.300 0.105 0.000 1.127 477 R CA 1.274 57.404 56.100 0.050 0.000 0.968 477 R CB -0.448 29.897 30.300 0.074 0.000 0.861 477 R HN 0.283 nan 8.270 nan 0.000 0.440 478 D N -0.433 120.021 120.400 0.090 0.000 2.075 478 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 478 D C 1.878 178.229 176.300 0.086 0.000 0.985 478 D CA 1.548 55.608 54.000 0.100 0.000 0.834 478 D CB -0.351 40.481 40.800 0.054 0.000 0.987 478 D HN 0.155 nan 8.370 nan 0.000 0.452 479 R N 0.575 121.103 120.500 0.046 0.000 2.165 479 R HA -0.196 4.144 4.340 -0.001 0.000 0.254 479 R C 1.896 178.212 176.300 0.026 0.000 1.153 479 R CA 1.478 57.596 56.100 0.030 0.000 0.971 479 R CB -0.566 29.743 30.300 0.015 0.000 0.878 479 R HN 0.242 nan 8.270 nan 0.000 0.449 480 L N -1.028 120.202 121.223 0.011 0.000 2.270 480 L HA -0.023 4.316 4.340 -0.001 0.000 0.210 480 L C 2.523 179.367 176.870 -0.044 0.000 1.104 480 L CA 0.538 55.359 54.840 -0.032 0.000 0.804 480 L CB -0.510 41.508 42.059 -0.069 0.000 0.937 480 L HN 0.302 nan 8.230 nan 0.000 0.450 481 H N 0.888 119.958 119.070 0.000 0.000 2.326 481 H HA -0.115 4.441 4.556 -0.001 0.000 0.301 481 H C 1.559 176.887 175.328 -0.000 0.000 1.081 481 H CA 1.331 57.379 56.048 0.000 0.000 1.334 481 H CB 0.114 29.876 29.762 0.000 0.000 1.385 481 H HN 0.381 nan 8.280 nan 0.000 0.504 482 E N 0.413 120.695 120.200 0.137 0.000 2.526 482 E HA -0.130 4.219 4.350 -0.001 0.000 0.205 482 E C 1.613 178.240 176.600 0.045 0.000 1.104 482 E CA 0.268 56.711 56.400 0.070 0.000 0.899 482 E CB 0.168 29.898 29.700 0.049 0.000 0.838 482 E HN 0.558 nan 8.360 nan 0.000 0.564 483 E N 0.079 120.303 120.200 0.040 0.000 2.094 483 E HA 0.033 4.382 4.350 -0.001 0.000 0.193 483 E C 0.406 177.017 176.600 0.019 0.000 0.950 483 E CA -0.305 56.106 56.400 0.017 0.000 0.842 483 E CB 0.300 29.999 29.700 -0.002 0.000 0.816 483 E HN 0.077 nan 8.360 nan 0.000 0.465 484 L N 1.703 122.940 121.223 0.023 0.000 2.615 484 L HA 0.049 4.388 4.340 -0.001 0.000 0.284 484 L C -0.055 176.831 176.870 0.027 0.000 1.237 484 L CA 0.752 55.606 54.840 0.024 0.000 0.905 484 L CB -0.057 42.023 42.059 0.034 0.000 1.149 484 L HN 0.385 nan 8.230 nan 0.000 0.499 485 A N 0.000 122.831 122.820 0.018 0.000 2.254 485 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 485 A CA 0.000 52.046 52.037 0.015 0.000 0.836 485 A CB 0.000 19.010 19.000 0.017 0.000 0.831 485 A HN 0.000 nan 8.150 nan 0.000 0.486