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 1f4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYDWFSEMRK KDPVYYDGNI WQVFSYRYTK EVLNNFSKFS SDLTGYHERL DATA SEQUENCE EDLRNGKIRF DIPTRYTMLT SDPPLHDELR SMSADIFSPQ KLQTLETFIR DATA SEQUENCE ETTRSLLDSI DPREDDIVKK LAVPLPIIVI SKILGLPIED KEKFKEWSDL DATA SEQUENCE VAFRLGKPGE IFELGKKYLE LIGYVKDHLN SGTEVVSRVV NSNLSDIEKL DATA SEQUENCE GYIILLLIAG NETTTNLISN SVIDFTRFNL WQRIREENLY LKAIEEALRY DATA SEQUENCE SPPVMRTVRK TKERVKLGDQ TIEEGEYVRV WIASANRDEE VFHDGEKFIP DATA SEQUENCE DRNPNPHLSF GSGIHLCLGA PLARLEARIA IEEFSKRFRH IEILDTEKVP DATA SEQUENCE NEVLNGYKRL VVRLKS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.665 176.300 -1.059 0.000 1.140 1 M CA 0.000 54.848 55.300 -0.754 0.000 0.988 1 M CB 0.000 32.000 32.600 -1.001 0.000 1.302 2 Y N 2.596 122.617 120.300 -0.464 0.000 2.151 2 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 2 Y C 2.214 178.046 175.900 -0.114 0.000 1.166 2 Y CA 2.152 60.136 58.100 -0.193 0.000 1.163 2 Y CB -0.675 37.754 38.460 -0.051 0.000 0.974 2 Y HN 0.323 nan 8.280 nan 0.000 0.511 3 D N -1.348 119.059 120.400 0.011 0.000 2.178 3 D HA -0.194 4.445 4.640 -0.001 0.000 0.202 3 D C 1.789 178.091 176.300 0.002 0.000 0.974 3 D CA 1.091 55.103 54.000 0.019 0.000 0.841 3 D CB -0.598 40.209 40.800 0.011 0.000 0.953 3 D HN 0.482 nan 8.370 nan 0.000 0.478 4 W N 1.288 122.402 121.300 -0.310 0.000 2.381 4 W HA -0.069 4.590 4.660 -0.000 0.000 0.301 4 W C 1.990 178.351 176.519 -0.263 0.000 1.205 4 W CA 0.965 58.103 57.345 -0.346 0.000 1.285 4 W CB -1.016 28.153 29.460 -0.486 0.000 1.133 4 W HN -0.105 nan 8.180 nan 0.000 0.521 5 F N 0.632 120.327 119.950 -0.425 0.000 2.126 5 F HA -0.294 4.232 4.527 -0.001 0.000 0.299 5 F C 2.639 178.237 175.800 -0.336 0.000 1.096 5 F CA 1.297 58.977 58.000 -0.535 0.000 1.255 5 F CB -0.909 37.890 39.000 -0.335 0.000 0.997 5 F HN -0.251 nan 8.300 nan 0.000 0.479 6 S N -0.197 115.521 115.700 0.029 0.000 2.359 6 S HA -0.266 4.203 4.470 -0.001 0.000 0.224 6 S C 1.814 176.380 174.600 -0.057 0.000 1.035 6 S CA 1.559 59.768 58.200 0.015 0.000 1.018 6 S CB -0.459 62.767 63.200 0.042 0.000 0.876 6 S HN 0.416 nan 8.310 nan 0.000 0.448 7 E N 0.452 120.595 120.200 -0.094 0.000 2.051 7 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 7 E C 2.010 178.494 176.600 -0.194 0.000 0.991 7 E CA 1.061 57.398 56.400 -0.104 0.000 0.799 7 E CB -0.066 29.595 29.700 -0.065 0.000 0.748 7 E HN 0.289 nan 8.360 nan 0.000 0.449 8 M N 0.286 119.635 119.600 -0.419 0.000 2.108 8 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 8 M C 2.222 178.332 176.300 -0.316 0.000 1.066 8 M CA 1.411 56.338 55.300 -0.621 0.000 1.107 8 M CB -1.102 30.504 32.600 -1.656 0.000 1.356 8 M HN 0.088 nan 8.290 nan 0.000 0.406 9 R N 0.417 120.799 120.500 -0.197 0.000 2.080 9 R HA -0.166 4.174 4.340 -0.001 0.000 0.236 9 R C 2.303 178.613 176.300 0.016 0.000 1.137 9 R CA 1.686 57.779 56.100 -0.011 0.000 0.943 9 R CB -0.061 30.254 30.300 0.025 0.000 0.846 9 R HN 0.413 nan 8.270 nan 0.000 0.431 10 K N 0.122 120.517 120.400 -0.008 0.000 2.001 10 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 10 K C 2.141 178.755 176.600 0.023 0.000 1.048 10 K CA 1.464 57.758 56.287 0.013 0.000 0.932 10 K CB -0.012 32.490 32.500 0.004 0.000 0.715 10 K HN 0.126 nan 8.250 nan 0.000 0.437 11 K N 0.119 120.519 120.400 -0.000 0.000 2.044 11 K HA 0.007 4.326 4.320 -0.001 0.000 0.204 11 K C 0.045 176.683 176.600 0.063 0.000 1.045 11 K CA 0.792 57.093 56.287 0.023 0.000 0.951 11 K CB 0.316 32.817 32.500 0.000 0.000 0.738 11 K HN 0.019 nan 8.250 nan 0.000 0.443 12 D N -0.043 120.382 120.400 0.042 0.000 2.346 12 D HA 0.161 4.800 4.640 -0.001 0.000 0.255 12 D C -2.265 174.159 176.300 0.206 0.000 1.276 12 D CA -1.508 52.584 54.000 0.152 0.000 0.941 12 D CB 1.808 42.755 40.800 0.244 0.000 1.199 12 D HN -0.183 nan 8.370 nan 0.000 0.537 13 P HA -0.101 nan 4.420 nan 0.000 0.215 13 P C 0.428 178.042 177.300 0.522 0.000 1.157 13 P CA 0.755 64.094 63.100 0.398 0.000 0.863 13 P CB 0.571 32.530 31.700 0.432 0.000 0.787 14 V N -0.234 119.934 119.914 0.423 0.000 2.313 14 V HA 0.280 4.399 4.120 -0.001 0.000 0.278 14 V C -0.800 175.637 176.094 0.572 0.000 1.017 14 V CA -0.758 61.794 62.300 0.421 0.000 0.823 14 V CB 0.513 32.428 31.823 0.155 0.000 1.010 14 V HN -0.008 nan 8.190 nan 0.000 0.443 15 Y N 5.272 125.903 120.300 0.552 0.000 2.429 15 Y HA 0.664 5.213 4.550 -0.001 0.000 0.342 15 Y C -1.270 174.826 175.900 0.327 0.000 1.004 15 Y CA -1.127 57.231 58.100 0.430 0.000 1.075 15 Y CB 1.875 40.585 38.460 0.418 0.000 1.214 15 Y HN 0.609 nan 8.280 nan 0.000 0.455 16 Y N 6.835 126.558 120.300 -0.961 0.000 2.363 16 Y HA 0.323 4.873 4.550 -0.001 0.000 0.325 16 Y C -0.591 174.723 175.900 -0.977 0.000 0.984 16 Y CA -1.637 55.785 58.100 -1.132 0.000 1.248 16 Y CB 0.289 37.535 38.460 -2.023 0.000 1.116 16 Y HN 0.834 nan 8.280 nan 0.000 0.470 17 D N 2.366 122.286 120.400 -0.799 0.000 2.252 17 D HA 0.270 4.909 4.640 -0.001 0.000 0.289 17 D C 1.656 177.379 176.300 -0.963 0.000 1.161 17 D CA 0.377 54.064 54.000 -0.522 0.000 1.060 17 D CB -0.243 40.587 40.800 0.048 0.000 1.143 17 D HN 0.519 nan 8.370 nan 0.000 0.519 18 G N -0.996 107.501 108.800 -0.505 0.000 2.424 18 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.214 18 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.214 18 G C 1.205 175.875 174.900 -0.384 0.000 1.202 18 G CA 0.886 45.718 45.100 -0.445 0.000 0.793 18 G HN 0.468 nan 8.290 nan 0.000 0.534 19 N N -0.062 118.533 118.700 -0.175 0.000 2.202 19 N HA 0.141 4.880 4.740 -0.001 0.000 0.191 19 N C 0.824 176.459 175.510 0.207 0.000 1.054 19 N CA 0.202 53.267 53.050 0.024 0.000 0.877 19 N CB -0.078 38.422 38.487 0.022 0.000 1.057 19 N HN 0.324 nan 8.380 nan 0.000 0.456 20 I N -0.265 120.410 120.570 0.174 0.000 2.783 20 I HA 0.236 4.405 4.170 -0.001 0.000 0.312 20 I C -0.779 175.551 176.117 0.356 0.000 0.988 20 I CA -0.696 60.783 61.300 0.298 0.000 1.182 20 I CB 1.128 39.263 38.000 0.225 0.000 1.368 20 I HN 0.161 nan 8.210 nan 0.000 0.511 21 W N 4.443 125.941 121.300 0.329 0.000 2.417 21 W HA 0.419 5.079 4.660 -0.000 0.000 0.317 21 W C -0.601 176.032 176.519 0.190 0.000 1.121 21 W CA -0.214 57.306 57.345 0.290 0.000 1.208 21 W CB 1.067 30.606 29.460 0.131 0.000 1.253 21 W HN 0.304 nan 8.180 nan 0.000 0.533 22 Q N 1.999 122.100 119.800 0.502 0.000 2.353 22 Q HA 0.614 4.953 4.340 -0.001 0.000 0.268 22 Q C -1.224 174.814 176.000 0.065 0.000 1.045 22 Q CA -1.128 54.809 55.803 0.222 0.000 0.811 22 Q CB 2.788 31.725 28.738 0.332 0.000 1.305 22 Q HN 0.180 nan 8.270 nan 0.000 0.447 23 V N 3.050 122.824 119.914 -0.232 0.000 2.444 23 V HA 0.301 4.420 4.120 -0.001 0.000 0.294 23 V C -0.611 175.276 176.094 -0.345 0.000 1.022 23 V CA -0.268 61.948 62.300 -0.141 0.000 0.850 23 V CB 0.816 32.593 31.823 -0.078 0.000 0.992 23 V HN 0.766 nan 8.190 nan 0.000 0.426 24 F N 1.030 121.036 119.950 0.094 0.000 2.727 24 F HA 0.170 4.696 4.527 -0.001 0.000 0.302 24 F C 1.537 177.316 175.800 -0.035 0.000 1.107 24 F CA -0.116 57.849 58.000 -0.059 0.000 1.277 24 F CB 0.129 39.016 39.000 -0.188 0.000 1.079 24 F HN 0.499 nan 8.300 nan 0.000 0.594 25 S N -0.504 115.325 115.700 0.215 0.000 2.586 25 S HA 0.119 4.588 4.470 -0.001 0.000 0.274 25 S C 0.837 175.490 174.600 0.089 0.000 1.281 25 S CA -0.580 57.704 58.200 0.139 0.000 1.035 25 S CB 0.760 64.013 63.200 0.088 0.000 0.962 25 S HN 0.311 nan 8.310 nan 0.000 0.512 26 Y N 3.304 123.616 120.300 0.019 0.000 2.040 26 Y HA -0.283 4.265 4.550 -0.002 0.000 0.275 26 Y C 2.751 178.627 175.900 -0.040 0.000 1.171 26 Y CA 2.475 60.594 58.100 0.032 0.000 1.123 26 Y CB -0.386 38.117 38.460 0.071 0.000 0.963 26 Y HN 0.874 nan 8.280 nan 0.000 0.493 27 R N -1.053 119.480 120.500 0.054 0.000 2.136 27 R HA -0.293 4.046 4.340 -0.001 0.000 0.242 27 R C 2.064 178.241 176.300 -0.205 0.000 1.131 27 R CA 2.637 58.654 56.100 -0.138 0.000 0.937 27 R CB -0.888 29.199 30.300 -0.355 0.000 0.863 27 R HN 0.477 nan 8.270 nan 0.000 0.435 28 Y N 0.221 120.501 120.300 -0.033 0.000 2.314 28 Y HA -0.048 4.501 4.550 -0.001 0.000 0.293 28 Y C 2.625 178.418 175.900 -0.179 0.000 1.129 28 Y CA 1.338 59.385 58.100 -0.089 0.000 1.201 28 Y CB -0.823 37.603 38.460 -0.056 0.000 0.999 28 Y HN 0.130 nan 8.280 nan 0.000 0.541 29 T N 0.096 114.616 114.554 -0.056 0.000 2.684 29 T HA -0.249 4.100 4.350 -0.001 0.000 0.267 29 T C 1.985 176.563 174.700 -0.203 0.000 1.036 29 T CA 1.921 63.924 62.100 -0.161 0.000 1.148 29 T CB -0.191 68.568 68.868 -0.181 0.000 0.863 29 T HN 0.248 nan 8.240 nan 0.000 0.436 30 K N 0.719 120.964 120.400 -0.258 0.000 2.057 30 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 30 K C 2.368 178.902 176.600 -0.109 0.000 1.050 30 K CA 1.502 57.657 56.287 -0.220 0.000 0.935 30 K CB -0.059 32.264 32.500 -0.296 0.000 0.715 30 K HN 0.421 nan 8.250 nan 0.000 0.439 31 E N -0.043 120.117 120.200 -0.067 0.000 2.051 31 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 31 E C 1.777 178.338 176.600 -0.065 0.000 0.991 31 E CA 1.493 57.889 56.400 -0.007 0.000 0.799 31 E CB 0.079 29.835 29.700 0.093 0.000 0.748 31 E HN 0.113 nan 8.360 nan 0.000 0.449 32 V N 1.191 120.951 119.914 -0.256 0.000 2.261 32 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 32 V C 2.513 178.455 176.094 -0.253 0.000 1.047 32 V CA 1.761 63.685 62.300 -0.626 0.000 1.015 32 V CB -0.507 30.784 31.823 -0.888 0.000 0.642 32 V HN 0.364 nan 8.190 nan 0.000 0.446 33 L N -0.044 121.080 121.223 -0.166 0.000 2.127 33 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 33 L C 2.205 179.104 176.870 0.048 0.000 1.089 33 L CA 2.025 56.837 54.840 -0.047 0.000 0.757 33 L CB -0.702 41.325 42.059 -0.055 0.000 0.899 33 L HN 0.470 nan 8.230 nan 0.000 0.434 34 N N -0.739 117.983 118.700 0.035 0.000 2.250 34 N HA -0.110 4.629 4.740 -0.001 0.000 0.181 34 N C 0.925 176.490 175.510 0.093 0.000 1.017 34 N CA 0.100 53.196 53.050 0.076 0.000 0.866 34 N CB 0.103 38.612 38.487 0.037 0.000 0.985 34 N HN 0.139 nan 8.380 nan 0.000 0.429 35 N N 1.585 120.333 118.700 0.080 0.000 2.819 35 N HA -0.048 4.691 4.740 -0.001 0.000 0.284 35 N C -0.078 175.465 175.510 0.055 0.000 1.196 35 N CA -0.120 52.940 53.050 0.017 0.000 1.114 35 N CB -0.187 38.370 38.487 0.116 0.000 1.437 35 N HN 0.235 nan 8.380 nan 0.000 0.518 36 F N 0.564 120.547 119.950 0.056 0.000 2.805 36 F HA 0.204 4.730 4.527 -0.001 0.000 0.301 36 F C 1.251 177.044 175.800 -0.012 0.000 1.196 36 F CA -0.289 57.731 58.000 0.033 0.000 1.439 36 F CB -0.318 38.676 39.000 -0.010 0.000 1.117 36 F HN 0.101 nan 8.300 nan 0.000 0.581 37 S N 0.199 115.733 115.700 -0.277 0.000 2.456 37 S HA 0.076 4.545 4.470 -0.001 0.000 0.224 37 S C 1.648 176.133 174.600 -0.191 0.000 1.035 37 S CA 0.376 58.445 58.200 -0.217 0.000 0.940 37 S CB 0.055 63.054 63.200 -0.333 0.000 0.799 37 S HN 0.436 nan 8.310 nan 0.000 0.508 38 K N -0.054 120.181 120.400 -0.275 0.000 2.367 38 K HA 0.253 4.572 4.320 -0.001 0.000 0.195 38 K C -0.769 175.393 176.600 -0.729 0.000 1.060 38 K CA 0.287 56.266 56.287 -0.514 0.000 1.022 38 K CB 0.455 32.556 32.500 -0.666 0.000 0.894 38 K HN 0.214 nan 8.250 nan 0.000 0.540 39 F N 1.132 121.031 119.950 -0.086 0.000 2.434 39 F HA 0.253 4.778 4.527 -0.002 0.000 0.367 39 F C 0.345 176.121 175.800 -0.040 0.000 1.093 39 F CA -0.890 57.060 58.000 -0.083 0.000 1.085 39 F CB 1.533 40.485 39.000 -0.080 0.000 1.322 39 F HN -0.193 nan 8.300 nan 0.000 0.452 40 S N 1.014 116.736 115.700 0.037 0.000 2.614 40 S HA 0.326 4.795 4.470 -0.001 0.000 0.265 40 S C 0.897 175.502 174.600 0.008 0.000 1.303 40 S CA -0.323 57.884 58.200 0.012 0.000 1.000 40 S CB 0.976 64.130 63.200 -0.077 0.000 0.935 40 S HN 0.522 nan 8.310 nan 0.000 0.551 41 S N 1.128 116.830 115.700 0.003 0.000 2.730 41 S HA 0.173 4.642 4.470 -0.001 0.000 0.244 41 S C -0.416 174.187 174.600 0.006 0.000 1.022 41 S CA -0.442 57.743 58.200 -0.025 0.000 1.014 41 S CB 0.122 63.259 63.200 -0.104 0.000 0.963 41 S HN 0.763 nan 8.310 nan 0.000 0.540 42 D N 2.231 122.613 120.400 -0.030 0.000 2.608 42 D HA 0.171 4.810 4.640 -0.001 0.000 0.224 42 D C 0.675 177.000 176.300 0.041 0.000 1.123 42 D CA 0.037 54.031 54.000 -0.010 0.000 1.030 42 D CB -0.343 40.341 40.800 -0.193 0.000 1.093 42 D HN 0.299 nan 8.370 nan 0.000 0.497 43 L N 0.914 122.192 121.223 0.092 0.000 2.616 43 L HA 0.112 4.451 4.340 -0.001 0.000 0.229 43 L C 1.657 178.634 176.870 0.179 0.000 1.110 43 L CA 0.386 55.307 54.840 0.135 0.000 0.884 43 L CB 0.288 42.438 42.059 0.152 0.000 1.115 43 L HN 0.242 nan 8.230 nan 0.000 0.481 44 T N -4.481 110.155 114.554 0.137 0.000 3.084 44 T HA 0.306 4.655 4.350 -0.001 0.000 0.270 44 T C 1.258 175.920 174.700 -0.063 0.000 1.008 44 T CA 0.335 62.449 62.100 0.023 0.000 0.900 44 T CB 0.830 69.628 68.868 -0.116 0.000 1.084 44 T HN 0.277 nan 8.240 nan 0.000 0.538 45 G N 1.261 110.126 108.800 0.108 0.000 2.176 45 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.252 45 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.252 45 G C 0.276 175.366 174.900 0.318 0.000 1.024 45 G CA 0.340 45.535 45.100 0.160 0.000 0.755 45 G HN 0.637 nan 8.290 nan 0.000 0.507 46 Y N -0.686 119.759 120.300 0.241 0.000 2.293 46 Y HA -0.166 4.384 4.550 -0.001 0.000 0.291 46 Y C 2.737 178.736 175.900 0.164 0.000 1.137 46 Y CA 1.853 60.151 58.100 0.330 0.000 1.202 46 Y CB 0.222 38.871 38.460 0.315 0.000 0.990 46 Y HN 0.532 nan 8.280 nan 0.000 0.537 47 H N 0.033 119.230 119.070 0.211 0.000 2.294 47 H HA -0.108 4.448 4.556 -0.001 0.000 0.306 47 H C 1.490 176.859 175.328 0.068 0.000 1.065 47 H CA 1.574 57.662 56.048 0.067 0.000 1.343 47 H CB -0.407 29.372 29.762 0.028 0.000 1.396 47 H HN 0.421 nan 8.280 nan 0.000 0.506 48 E N 1.786 122.111 120.200 0.209 0.000 2.401 48 E HA -0.104 4.245 4.350 -0.001 0.000 0.203 48 E C 0.234 176.888 176.600 0.091 0.000 1.229 48 E CA 0.305 56.779 56.400 0.122 0.000 1.000 48 E CB -0.307 29.455 29.700 0.103 0.000 1.052 48 E HN 0.625 nan 8.360 nan 0.000 0.497 49 R N -1.224 119.326 120.500 0.083 0.000 2.436 49 R HA 0.069 4.408 4.340 -0.001 0.000 0.209 49 R C 0.644 176.932 176.300 -0.020 0.000 0.593 49 R CA -0.230 55.889 56.100 0.032 0.000 0.818 49 R CB -0.999 29.327 30.300 0.043 0.000 1.400 49 R HN 0.144 nan 8.270 nan 0.000 0.523 50 L N 1.762 122.983 121.223 -0.004 0.000 2.027 50 L HA 0.046 4.385 4.340 -0.001 0.000 0.206 50 L C 2.290 179.125 176.870 -0.058 0.000 1.074 50 L CA 2.344 57.161 54.840 -0.038 0.000 0.745 50 L CB -0.326 41.671 42.059 -0.104 0.000 0.898 50 L HN 0.436 nan 8.230 nan 0.000 0.433 51 E N -0.654 119.519 120.200 -0.045 0.000 2.049 51 E HA -0.296 4.053 4.350 -0.001 0.000 0.198 51 E C 1.866 178.440 176.600 -0.044 0.000 1.007 51 E CA 1.783 58.160 56.400 -0.039 0.000 0.809 51 E CB -0.133 29.552 29.700 -0.025 0.000 0.749 51 E HN 0.524 nan 8.360 nan 0.000 0.450 52 D N 0.258 120.634 120.400 -0.041 0.000 2.133 52 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 52 D C 2.063 178.318 176.300 -0.074 0.000 0.997 52 D CA 0.891 54.864 54.000 -0.045 0.000 0.840 52 D CB -0.231 40.547 40.800 -0.035 0.000 0.947 52 D HN 0.235 nan 8.370 nan 0.000 0.452 53 L N 0.289 121.443 121.223 -0.115 0.000 1.989 53 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 53 L C 2.562 179.369 176.870 -0.106 0.000 1.071 53 L CA 1.119 55.861 54.840 -0.164 0.000 0.749 53 L CB -0.375 41.525 42.059 -0.264 0.000 0.890 53 L HN 0.017 nan 8.230 nan 0.000 0.431 54 R N 0.303 120.757 120.500 -0.076 0.000 2.096 54 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 54 R C 0.960 177.233 176.300 -0.045 0.000 1.127 54 R CA 0.785 56.853 56.100 -0.052 0.000 0.968 54 R CB -0.905 29.369 30.300 -0.043 0.000 0.861 54 R HN 0.401 nan 8.270 nan 0.000 0.440 55 N N 0.854 119.528 118.700 -0.044 0.000 2.802 55 N HA 0.062 4.802 4.740 -0.001 0.000 0.288 55 N C 0.204 175.692 175.510 -0.037 0.000 1.268 55 N CA 0.426 53.455 53.050 -0.034 0.000 1.035 55 N CB 0.172 38.644 38.487 -0.027 0.000 1.353 55 N HN 0.253 nan 8.380 nan 0.000 0.522 56 G N 0.456 109.228 108.800 -0.047 0.000 2.471 56 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.301 56 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.301 56 G C 0.995 175.868 174.900 -0.046 0.000 0.902 56 G CA 1.402 46.470 45.100 -0.053 0.000 1.002 56 G HN 0.612 nan 8.290 nan 0.000 0.509 57 K N -0.531 119.842 120.400 -0.044 0.000 2.397 57 K HA 0.705 5.025 4.320 -0.001 0.000 0.202 57 K C 0.499 177.086 176.600 -0.021 0.000 1.022 57 K CA 0.611 56.884 56.287 -0.023 0.000 1.141 57 K CB 0.317 32.809 32.500 -0.014 0.000 0.857 57 K HN 0.646 nan 8.250 nan 0.000 0.514 58 I N 1.353 121.889 120.570 -0.056 0.000 2.500 58 I HA 0.326 4.495 4.170 -0.001 0.000 0.286 58 I C 0.509 176.560 176.117 -0.109 0.000 1.063 58 I CA -0.775 60.493 61.300 -0.055 0.000 1.062 58 I CB 2.307 40.256 38.000 -0.085 0.000 1.223 58 I HN 0.355 nan 8.210 nan 0.000 0.435 59 R N 3.341 123.750 120.500 -0.152 0.000 2.555 59 R HA 0.248 4.587 4.340 -0.001 0.000 0.312 59 R C -0.168 175.795 176.300 -0.561 0.000 0.938 59 R CA 0.037 55.917 56.100 -0.366 0.000 1.112 59 R CB 0.074 30.070 30.300 -0.507 0.000 1.535 59 R HN 0.385 nan 8.270 nan 0.000 0.525 60 F N 1.506 121.452 119.950 -0.007 0.000 2.647 60 F HA 0.368 4.894 4.527 -0.001 0.000 0.300 60 F C 0.523 176.306 175.800 -0.028 0.000 1.106 60 F CA -0.650 57.340 58.000 -0.016 0.000 1.313 60 F CB 0.421 39.414 39.000 -0.011 0.000 1.007 60 F HN -0.058 nan 8.300 nan 0.000 0.536 61 D N 0.248 120.687 120.400 0.065 0.000 2.451 61 D HA 0.212 4.852 4.640 -0.001 0.000 0.259 61 D C 0.096 176.355 176.300 -0.068 0.000 1.201 61 D CA -0.166 53.857 54.000 0.038 0.000 1.028 61 D CB 1.253 42.120 40.800 0.110 0.000 1.095 61 D HN -0.243 nan 8.370 nan 0.000 0.539 62 I N 2.945 123.436 120.570 -0.131 0.000 2.379 62 I HA 0.066 4.235 4.170 -0.001 0.000 0.290 62 I C -1.352 174.673 176.117 -0.154 0.000 1.063 62 I CA -1.793 59.333 61.300 -0.290 0.000 1.351 62 I CB 0.647 38.538 38.000 -0.182 0.000 1.410 62 I HN 0.187 nan 8.210 nan 0.000 0.505 63 P HA -0.179 nan 4.420 nan 0.000 0.214 63 P C 1.612 178.951 177.300 0.065 0.000 1.169 63 P CA 1.917 65.068 63.100 0.086 0.000 0.908 63 P CB -0.055 31.740 31.700 0.158 0.000 0.791 64 T N -2.553 112.083 114.554 0.137 0.000 2.969 64 T HA -0.204 4.145 4.350 -0.001 0.000 0.271 64 T C 1.774 176.450 174.700 -0.040 0.000 1.127 64 T CA 0.945 63.120 62.100 0.126 0.000 1.102 64 T CB -0.835 68.094 68.868 0.101 0.000 0.855 64 T HN 0.100 nan 8.240 nan 0.000 0.536 65 R N 0.162 120.497 120.500 -0.276 0.000 2.237 65 R HA 0.005 4.344 4.340 -0.001 0.000 0.219 65 R C -0.441 175.296 176.300 -0.938 0.000 1.080 65 R CA 0.652 56.364 56.100 -0.646 0.000 0.995 65 R CB 0.014 29.624 30.300 -1.151 0.000 0.875 65 R HN 0.542 nan 8.270 nan 0.000 0.462 66 Y N 0.231 120.323 120.300 -0.346 0.000 2.646 66 Y HA 0.289 4.838 4.550 -0.001 0.000 0.334 66 Y C -0.333 175.291 175.900 -0.459 0.000 1.004 66 Y CA -0.879 56.702 58.100 -0.864 0.000 1.301 66 Y CB 1.418 39.213 38.460 -1.108 0.000 1.093 66 Y HN -0.081 nan 8.280 nan 0.000 0.530 67 T N -1.601 112.950 114.554 -0.006 0.000 2.864 67 T HA 0.319 4.669 4.350 -0.001 0.000 0.299 67 T C 0.982 175.868 174.700 0.309 0.000 1.166 67 T CA -1.055 61.137 62.100 0.152 0.000 1.007 67 T CB 1.283 70.201 68.868 0.083 0.000 1.219 67 T HN 0.590 nan 8.240 nan 0.000 0.506 68 M N 0.805 120.495 119.600 0.149 0.000 2.202 68 M HA -0.007 4.472 4.480 -0.001 0.000 0.262 68 M C 1.851 178.328 176.300 0.295 0.000 1.063 68 M CA 1.608 57.050 55.300 0.236 0.000 1.097 68 M CB -0.909 31.741 32.600 0.085 0.000 1.382 68 M HN 0.502 nan 8.290 nan 0.000 0.413 69 L N 1.145 122.444 121.223 0.127 0.000 2.129 69 L HA -0.078 4.261 4.340 -0.001 0.000 0.212 69 L C 1.675 178.524 176.870 -0.034 0.000 1.087 69 L CA 1.970 56.817 54.840 0.012 0.000 0.757 69 L CB -0.550 41.500 42.059 -0.015 0.000 0.896 69 L HN 0.528 nan 8.230 nan 0.000 0.434 70 T N -0.862 113.773 114.554 0.135 0.000 3.327 70 T HA 0.378 4.727 4.350 -0.001 0.000 0.244 70 T C -0.258 174.619 174.700 0.294 0.000 1.074 70 T CA 0.087 62.277 62.100 0.151 0.000 1.156 70 T CB -0.505 68.465 68.868 0.170 0.000 1.087 70 T HN 0.323 nan 8.240 nan 0.000 0.575 71 S N 0.635 116.504 115.700 0.281 0.000 2.588 71 S HA 0.687 5.157 4.470 -0.001 0.000 0.275 71 S C -1.791 172.985 174.600 0.293 0.000 1.130 71 S CA -0.690 57.717 58.200 0.345 0.000 0.855 71 S CB 1.592 64.951 63.200 0.264 0.000 1.116 71 S HN 0.389 nan 8.310 nan 0.000 0.472 72 D N 1.727 122.309 120.400 0.304 0.000 2.374 72 D HA 0.565 5.205 4.640 -0.001 0.000 0.239 72 D C -2.695 173.671 176.300 0.110 0.000 0.991 72 D CA -1.435 52.620 54.000 0.091 0.000 0.960 72 D CB 1.665 42.435 40.800 -0.050 0.000 1.284 72 D HN 0.250 nan 8.370 nan 0.000 0.512 73 P HA 0.168 nan 4.420 nan 0.000 0.274 73 P C -1.676 175.650 177.300 0.045 0.000 1.231 73 P CA -0.878 62.175 63.100 -0.080 0.000 0.790 73 P CB 0.359 31.873 31.700 -0.309 0.000 0.951 74 P HA -0.020 nan 4.420 nan 0.000 0.227 74 P C 1.553 178.820 177.300 -0.056 0.000 1.161 74 P CA 0.707 63.792 63.100 -0.024 0.000 0.788 74 P CB 0.170 31.859 31.700 -0.018 0.000 0.822 75 L N -0.198 120.979 121.223 -0.077 0.000 2.013 75 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 75 L C 2.807 179.615 176.870 -0.104 0.000 1.073 75 L CA 2.100 56.833 54.840 -0.177 0.000 0.753 75 L CB -0.817 40.984 42.059 -0.430 0.000 0.890 75 L HN 0.070 nan 8.230 nan 0.000 0.432 76 H N 0.416 119.414 119.070 -0.120 0.000 2.265 76 H HA -0.245 4.310 4.556 -0.002 0.000 0.295 76 H C 1.938 177.200 175.328 -0.110 0.000 1.084 76 H CA 2.458 58.440 56.048 -0.110 0.000 1.261 76 H CB -0.293 29.349 29.762 -0.198 0.000 1.360 76 H HN 0.411 nan 8.280 nan 0.000 0.487 77 D N 0.424 120.642 120.400 -0.303 0.000 2.149 77 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 77 D C 2.020 178.206 176.300 -0.191 0.000 0.990 77 D CA 1.425 55.253 54.000 -0.286 0.000 0.839 77 D CB -0.246 40.466 40.800 -0.146 0.000 0.948 77 D HN 0.659 nan 8.370 nan 0.000 0.460 78 E N 0.421 120.544 120.200 -0.128 0.000 2.077 78 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 78 E C 2.462 179.044 176.600 -0.030 0.000 0.989 78 E CA 0.438 56.797 56.400 -0.069 0.000 0.800 78 E CB -0.059 29.608 29.700 -0.055 0.000 0.746 78 E HN 0.279 nan 8.360 nan 0.000 0.452 79 L N 0.287 121.490 121.223 -0.033 0.000 2.093 79 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 79 L C 2.696 179.626 176.870 0.101 0.000 1.085 79 L CA 0.892 55.793 54.840 0.102 0.000 0.755 79 L CB -0.249 41.853 42.059 0.072 0.000 0.904 79 L HN 0.030 nan 8.230 nan 0.000 0.435 80 R N -0.345 120.082 120.500 -0.121 0.000 2.115 80 R HA -0.087 4.253 4.340 -0.001 0.000 0.226 80 R C 2.449 178.746 176.300 -0.005 0.000 1.100 80 R CA 1.089 57.126 56.100 -0.104 0.000 0.980 80 R CB 0.046 30.159 30.300 -0.311 0.000 0.875 80 R HN 0.174 nan 8.270 nan 0.000 0.445 81 S N 0.960 116.644 115.700 -0.027 0.000 2.359 81 S HA -0.226 4.243 4.470 -0.001 0.000 0.223 81 S C 1.788 176.411 174.600 0.037 0.000 1.039 81 S CA 1.869 60.067 58.200 -0.002 0.000 1.042 81 S CB -0.215 62.975 63.200 -0.017 0.000 0.915 81 S HN 0.355 nan 8.310 nan 0.000 0.439 82 M N 1.238 120.870 119.600 0.054 0.000 2.331 82 M HA -0.145 4.335 4.480 -0.001 0.000 0.260 82 M C 1.576 177.919 176.300 0.071 0.000 1.072 82 M CA 1.515 56.835 55.300 0.034 0.000 1.065 82 M CB -0.402 32.185 32.600 -0.021 0.000 1.392 82 M HN 0.502 nan 8.290 nan 0.000 0.427 83 S N -2.710 113.083 115.700 0.155 0.000 2.820 83 S HA 0.405 4.874 4.470 -0.001 0.000 0.265 83 S C 1.472 176.210 174.600 0.230 0.000 1.043 83 S CA 0.003 58.337 58.200 0.223 0.000 1.245 83 S CB 0.005 63.427 63.200 0.369 0.000 1.187 83 S HN 0.295 nan 8.310 nan 0.000 0.673 84 A N 3.276 126.176 122.820 0.133 0.000 1.927 84 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 84 A C 1.775 179.435 177.584 0.128 0.000 1.185 84 A CA 2.294 54.392 52.037 0.102 0.000 0.639 84 A CB -1.131 17.892 19.000 0.040 0.000 0.820 84 A HN 0.816 nan 8.150 nan 0.000 0.451 85 D N -0.855 119.605 120.400 0.100 0.000 2.323 85 D HA 0.022 4.662 4.640 -0.001 0.000 0.209 85 D C 1.429 177.769 176.300 0.066 0.000 0.973 85 D CA 0.529 54.572 54.000 0.073 0.000 0.874 85 D CB -0.413 40.410 40.800 0.038 0.000 0.930 85 D HN 0.505 nan 8.370 nan 0.000 0.521 86 I N -0.800 119.824 120.570 0.090 0.000 2.676 86 I HA -0.107 4.062 4.170 -0.001 0.000 0.259 86 I C 0.990 176.987 176.117 -0.200 0.000 1.194 86 I CA 0.744 62.011 61.300 -0.055 0.000 1.473 86 I CB -0.070 37.876 38.000 -0.091 0.000 1.096 86 I HN -0.049 nan 8.210 nan 0.000 0.443 87 F N 0.406 120.371 119.950 0.024 0.000 2.731 87 F HA 0.112 4.638 4.527 -0.002 0.000 0.298 87 F C 1.794 177.600 175.800 0.010 0.000 1.106 87 F CA -0.398 57.615 58.000 0.021 0.000 1.329 87 F CB -0.314 38.699 39.000 0.021 0.000 1.100 87 F HN -0.097 nan 8.300 nan 0.000 0.592 88 S N 1.518 117.308 115.700 0.149 0.000 2.550 88 S HA 0.056 4.526 4.470 -0.001 0.000 0.285 88 S C -2.519 172.115 174.600 0.057 0.000 1.326 88 S CA -1.127 57.124 58.200 0.085 0.000 1.037 88 S CB 0.244 63.478 63.200 0.057 0.000 0.838 88 S HN -0.121 nan 8.310 nan 0.000 0.519 89 P HA 0.187 nan 4.420 nan 0.000 0.272 89 P C 0.388 177.705 177.300 0.029 0.000 1.230 89 P CA 0.141 63.264 63.100 0.039 0.000 0.788 89 P CB 0.347 32.069 31.700 0.035 0.000 0.949 90 Q N -0.313 119.503 119.800 0.027 0.000 2.411 90 Q HA -0.266 4.073 4.340 -0.001 0.000 0.149 90 Q C 1.116 177.122 176.000 0.011 0.000 0.722 90 Q CA 2.092 57.907 55.803 0.020 0.000 1.279 90 Q CB -1.806 26.943 28.738 0.019 0.000 1.189 90 Q HN 0.587 nan 8.270 nan 0.000 1.014 91 K N 0.161 120.564 120.400 0.006 0.000 2.334 91 K HA 0.158 4.477 4.320 -0.001 0.000 0.195 91 K C 1.769 178.355 176.600 -0.025 0.000 1.045 91 K CA 0.285 56.565 56.287 -0.012 0.000 1.004 91 K CB 0.238 32.727 32.500 -0.017 0.000 0.837 91 K HN 0.074 nan 8.250 nan 0.000 0.510 92 L N 0.820 122.038 121.223 -0.008 0.000 2.416 92 L HA 0.102 4.442 4.340 -0.001 0.000 0.216 92 L C 1.915 178.799 176.870 0.023 0.000 1.098 92 L CA 0.901 55.738 54.840 -0.004 0.000 0.840 92 L CB 0.168 42.241 42.059 0.024 0.000 0.981 92 L HN 0.086 nan 8.230 nan 0.000 0.462 93 Q N -0.485 119.330 119.800 0.025 0.000 2.364 93 Q HA -0.150 4.189 4.340 -0.001 0.000 0.209 93 Q C 1.923 177.942 176.000 0.032 0.000 0.977 93 Q CA 1.690 57.513 55.803 0.033 0.000 0.885 93 Q CB -0.370 28.386 28.738 0.030 0.000 0.941 93 Q HN 0.554 nan 8.270 nan 0.000 0.464 94 T N -3.112 111.454 114.554 0.021 0.000 3.160 94 T HA 0.048 4.397 4.350 -0.001 0.000 0.257 94 T C 1.231 175.952 174.700 0.035 0.000 1.147 94 T CA 0.318 62.429 62.100 0.018 0.000 1.064 94 T CB -0.056 68.811 68.868 -0.002 0.000 0.949 94 T HN 0.289 nan 8.240 nan 0.000 0.526 95 L N -0.357 120.901 121.223 0.058 0.000 2.731 95 L HA 0.365 4.704 4.340 -0.001 0.000 0.240 95 L C 2.555 179.510 176.870 0.142 0.000 1.120 95 L CA 0.073 54.983 54.840 0.118 0.000 0.913 95 L CB -0.045 42.090 42.059 0.127 0.000 1.213 95 L HN 0.298 nan 8.230 nan 0.000 0.515 96 E N 0.622 120.876 120.200 0.090 0.000 2.086 96 E HA -0.308 4.041 4.350 -0.001 0.000 0.200 96 E C 1.941 178.581 176.600 0.068 0.000 1.012 96 E CA 2.428 58.870 56.400 0.070 0.000 0.812 96 E CB 0.141 29.872 29.700 0.051 0.000 0.743 96 E HN 0.529 nan 8.360 nan 0.000 0.453 97 T N -1.281 113.323 114.554 0.083 0.000 2.821 97 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 97 T C 1.737 176.502 174.700 0.109 0.000 1.046 97 T CA 1.028 63.174 62.100 0.077 0.000 1.139 97 T CB -0.588 68.325 68.868 0.074 0.000 0.871 97 T HN 0.255 nan 8.240 nan 0.000 0.454 98 F N 2.478 122.434 119.950 0.011 0.000 2.102 98 F HA 0.107 4.634 4.527 -0.001 0.000 0.298 98 F C 1.950 177.761 175.800 0.018 0.000 1.105 98 F CA 0.504 58.511 58.000 0.012 0.000 1.239 98 F CB -0.566 38.439 39.000 0.008 0.000 0.991 98 F HN 0.124 nan 8.300 nan 0.000 0.474 99 I N -0.002 120.469 120.570 -0.165 0.000 2.226 99 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 99 I C 2.609 178.622 176.117 -0.173 0.000 1.100 99 I CA 1.231 62.383 61.300 -0.246 0.000 1.374 99 I CB -0.560 37.408 38.000 -0.052 0.000 1.057 99 I HN 0.097 nan 8.210 nan 0.000 0.413 100 R N 0.815 121.267 120.500 -0.080 0.000 2.070 100 R HA -0.174 4.165 4.340 -0.001 0.000 0.233 100 R C 2.267 178.526 176.300 -0.069 0.000 1.137 100 R CA 1.631 57.700 56.100 -0.052 0.000 0.945 100 R CB -0.338 29.952 30.300 -0.017 0.000 0.845 100 R HN 0.396 nan 8.270 nan 0.000 0.430 101 E N -0.379 119.783 120.200 -0.064 0.000 2.049 101 E HA -0.190 4.160 4.350 -0.001 0.000 0.198 101 E C 2.008 178.550 176.600 -0.097 0.000 1.007 101 E CA 2.030 58.400 56.400 -0.050 0.000 0.809 101 E CB -0.087 29.614 29.700 0.003 0.000 0.749 101 E HN 0.322 nan 8.360 nan 0.000 0.450 102 T N 0.431 114.853 114.554 -0.222 0.000 2.607 102 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 102 T C 2.027 176.650 174.700 -0.129 0.000 1.049 102 T CA 1.972 63.924 62.100 -0.247 0.000 1.162 102 T CB -0.726 67.844 68.868 -0.497 0.000 0.863 102 T HN 0.223 nan 8.240 nan 0.000 0.424 103 T N 2.096 116.581 114.554 -0.115 0.000 2.653 103 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 103 T C 2.127 176.824 174.700 -0.005 0.000 1.035 103 T CA 1.429 63.507 62.100 -0.037 0.000 1.154 103 T CB -0.289 68.568 68.868 -0.018 0.000 0.862 103 T HN 0.402 nan 8.240 nan 0.000 0.441 104 R N 0.869 121.355 120.500 -0.023 0.000 2.073 104 R HA -0.051 4.288 4.340 -0.001 0.000 0.234 104 R C 3.026 179.325 176.300 -0.001 0.000 1.134 104 R CA 1.620 57.711 56.100 -0.015 0.000 0.952 104 R CB -0.510 29.774 30.300 -0.027 0.000 0.850 104 R HN 0.287 nan 8.270 nan 0.000 0.433 105 S N 1.362 117.056 115.700 -0.010 0.000 2.359 105 S HA -0.160 4.310 4.470 -0.001 0.000 0.223 105 S C 2.024 176.634 174.600 0.018 0.000 1.039 105 S CA 1.286 59.487 58.200 0.002 0.000 1.042 105 S CB -0.337 62.859 63.200 -0.006 0.000 0.915 105 S HN 0.195 nan 8.310 nan 0.000 0.439 106 L N 1.083 122.316 121.223 0.017 0.000 2.012 106 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 106 L C 2.371 179.288 176.870 0.078 0.000 1.073 106 L CA 1.156 56.019 54.840 0.039 0.000 0.748 106 L CB -0.632 41.446 42.059 0.032 0.000 0.891 106 L HN 0.289 nan 8.230 nan 0.000 0.431 107 L N -0.511 120.773 121.223 0.101 0.000 2.079 107 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 107 L C 2.250 179.207 176.870 0.144 0.000 1.081 107 L CA 1.147 56.090 54.840 0.171 0.000 0.752 107 L CB -0.726 41.418 42.059 0.142 0.000 0.896 107 L HN 0.351 nan 8.230 nan 0.000 0.433 108 D N -0.235 120.212 120.400 0.078 0.000 2.182 108 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 108 D C 2.130 178.467 176.300 0.061 0.000 0.986 108 D CA 1.722 55.757 54.000 0.058 0.000 0.847 108 D CB -0.009 40.809 40.800 0.030 0.000 0.942 108 D HN 0.366 nan 8.370 nan 0.000 0.467 109 S N -0.305 115.430 115.700 0.059 0.000 2.701 109 S HA 0.087 4.557 4.470 -0.001 0.000 0.220 109 S C 0.791 175.422 174.600 0.050 0.000 0.954 109 S CA -0.355 57.872 58.200 0.046 0.000 0.936 109 S CB -0.394 62.828 63.200 0.036 0.000 0.777 109 S HN 0.093 nan 8.310 nan 0.000 0.518 110 I N 1.997 122.612 120.570 0.076 0.000 2.396 110 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 110 I C -0.308 175.824 176.117 0.025 0.000 0.999 110 I CA -0.657 60.676 61.300 0.055 0.000 1.310 110 I CB 1.121 39.175 38.000 0.090 0.000 1.404 110 I HN 0.049 nan 8.210 nan 0.000 0.496 111 D N 8.536 128.928 120.400 -0.013 0.000 2.456 111 D HA 0.232 4.872 4.640 -0.001 0.000 0.219 111 D C -1.669 174.592 176.300 -0.066 0.000 1.126 111 D CA -2.270 51.717 54.000 -0.023 0.000 0.890 111 D CB 1.405 42.193 40.800 -0.019 0.000 1.025 111 D HN 0.157 nan 8.370 nan 0.000 0.511 112 P HA -0.258 nan 4.420 nan 0.000 0.218 112 P C 1.470 178.713 177.300 -0.094 0.000 1.150 112 P CA 2.075 65.105 63.100 -0.117 0.000 0.841 112 P CB 0.257 31.941 31.700 -0.026 0.000 0.784 113 R N 0.524 120.991 120.500 -0.055 0.000 2.081 113 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 113 R C 1.191 177.462 176.300 -0.048 0.000 1.131 113 R CA 1.906 57.981 56.100 -0.042 0.000 0.960 113 R CB -1.159 29.124 30.300 -0.028 0.000 0.856 113 R HN 0.466 nan 8.270 nan 0.000 0.436 114 E N -1.221 118.947 120.200 -0.054 0.000 2.935 114 E HA 0.268 4.618 4.350 -0.001 0.000 0.321 114 E C -2.239 174.332 176.600 -0.047 0.000 1.070 114 E CA -0.490 55.879 56.400 -0.052 0.000 0.882 114 E CB 1.082 30.761 29.700 -0.035 0.000 1.224 114 E HN 0.267 nan 8.360 nan 0.000 0.445 115 D N 1.685 122.054 120.400 -0.052 0.000 2.692 115 D HA 0.204 4.844 4.640 -0.001 0.000 0.290 115 D C -1.903 174.376 176.300 -0.035 0.000 1.281 115 D CA -0.363 53.614 54.000 -0.037 0.000 0.804 115 D CB 2.040 42.818 40.800 -0.037 0.000 1.331 115 D HN 0.440 nan 8.370 nan 0.000 0.432 116 D N 0.895 121.282 120.400 -0.021 0.000 2.441 116 D HA 0.250 4.890 4.640 -0.001 0.000 0.231 116 D C 1.488 177.780 176.300 -0.014 0.000 1.073 116 D CA -0.526 53.462 54.000 -0.021 0.000 0.850 116 D CB 0.482 41.276 40.800 -0.011 0.000 1.062 116 D HN 0.433 nan 8.370 nan 0.000 0.524 117 I N 1.046 121.600 120.570 -0.026 0.000 2.830 117 I HA -0.086 4.084 4.170 -0.001 0.000 0.263 117 I C 1.164 177.264 176.117 -0.028 0.000 1.230 117 I CA 0.179 61.464 61.300 -0.025 0.000 1.480 117 I CB -0.068 37.886 38.000 -0.077 0.000 1.095 117 I HN 0.157 nan 8.210 nan 0.000 0.455 118 V N 1.861 121.762 119.914 -0.022 0.000 2.307 118 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 118 V C 2.762 178.863 176.094 0.012 0.000 1.045 118 V CA 2.275 64.576 62.300 0.002 0.000 1.024 118 V CB -0.752 31.087 31.823 0.026 0.000 0.651 118 V HN 0.479 nan 8.190 nan 0.000 0.449 119 K N -0.384 120.023 120.400 0.011 0.000 2.103 119 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 119 K C 2.172 178.782 176.600 0.016 0.000 1.052 119 K CA 1.010 57.306 56.287 0.014 0.000 0.945 119 K CB 0.058 32.563 32.500 0.009 0.000 0.722 119 K HN 0.227 nan 8.250 nan 0.000 0.443 120 K N 0.169 120.580 120.400 0.018 0.000 2.211 120 K HA -0.019 4.301 4.320 -0.001 0.000 0.201 120 K C 1.795 178.418 176.600 0.039 0.000 1.052 120 K CA 0.587 56.892 56.287 0.030 0.000 0.973 120 K CB 0.133 32.656 32.500 0.038 0.000 0.766 120 K HN 0.161 nan 8.250 nan 0.000 0.466 121 L N -0.701 120.540 121.223 0.031 0.000 2.738 121 L HA 0.316 4.656 4.340 -0.001 0.000 0.175 121 L C 1.949 178.829 176.870 0.016 0.000 1.125 121 L CA 1.119 55.978 54.840 0.031 0.000 0.857 121 L CB -0.853 41.228 42.059 0.036 0.000 1.300 121 L HN -0.043 nan 8.230 nan 0.000 0.499 122 A N -0.122 122.697 122.820 -0.002 0.000 1.903 122 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 122 A C 2.126 179.730 177.584 0.034 0.000 1.191 122 A CA 2.823 54.865 52.037 0.009 0.000 0.638 122 A CB -1.244 17.758 19.000 0.004 0.000 0.823 122 A HN 0.330 nan 8.150 nan 0.000 0.451 123 V N 0.081 120.017 119.914 0.036 0.000 2.323 123 V HA -0.115 4.004 4.120 -0.001 0.000 0.244 123 V C -0.032 176.095 176.094 0.056 0.000 1.041 123 V CA 2.188 64.519 62.300 0.051 0.000 1.025 123 V CB -1.501 30.350 31.823 0.047 0.000 0.656 123 V HN 0.373 nan 8.190 nan 0.000 0.451 124 P HA -0.152 nan 4.420 nan 0.000 0.214 124 P C 2.091 179.408 177.300 0.028 0.000 1.163 124 P CA 1.205 64.323 63.100 0.030 0.000 0.883 124 P CB -0.120 31.591 31.700 0.019 0.000 0.788 125 L N -0.018 121.218 121.223 0.022 0.000 1.991 125 L HA -0.172 4.168 4.340 -0.001 0.000 0.221 125 L C -0.758 176.135 176.870 0.039 0.000 1.079 125 L CA 3.206 58.053 54.840 0.012 0.000 0.778 125 L CB -2.452 39.615 42.059 0.014 0.000 0.893 125 L HN 0.044 nan 8.230 nan 0.000 0.437 126 P HA -0.129 nan 4.420 nan 0.000 0.217 126 P C 2.043 179.415 177.300 0.120 0.000 1.150 126 P CA 1.457 64.620 63.100 0.104 0.000 0.832 126 P CB 0.079 31.848 31.700 0.115 0.000 0.787 127 I N -1.373 119.260 120.570 0.105 0.000 2.193 127 I HA -0.176 3.993 4.170 -0.001 0.000 0.240 127 I C 2.300 178.440 176.117 0.039 0.000 1.084 127 I CA 1.218 62.568 61.300 0.083 0.000 1.365 127 I CB -0.645 37.383 38.000 0.048 0.000 1.064 127 I HN -0.155 nan 8.210 nan 0.000 0.410 128 I N 0.504 121.097 120.570 0.039 0.000 2.194 128 I HA -0.288 3.882 4.170 -0.001 0.000 0.246 128 I C 2.520 178.743 176.117 0.177 0.000 1.093 128 I CA 1.394 62.737 61.300 0.073 0.000 1.355 128 I CB -0.392 37.635 38.000 0.045 0.000 1.046 128 I HN 0.057 nan 8.210 nan 0.000 0.413 129 V N 0.344 120.358 119.914 0.167 0.000 2.453 129 V HA -0.222 3.898 4.120 -0.001 0.000 0.247 129 V C 2.268 178.493 176.094 0.217 0.000 1.048 129 V CA 1.481 63.939 62.300 0.264 0.000 1.049 129 V CB -0.282 31.643 31.823 0.170 0.000 0.672 129 V HN 0.336 nan 8.190 nan 0.000 0.457 130 I N -0.135 120.539 120.570 0.173 0.000 2.439 130 I HA -0.136 4.033 4.170 -0.001 0.000 0.251 130 I C 2.619 178.819 176.117 0.139 0.000 1.139 130 I CA 1.676 63.083 61.300 0.178 0.000 1.438 130 I CB -0.321 37.803 38.000 0.205 0.000 1.085 130 I HN 0.268 nan 8.210 nan 0.000 0.427 131 S N 0.448 116.208 115.700 0.100 0.000 2.356 131 S HA -0.279 4.191 4.470 -0.001 0.000 0.223 131 S C 2.241 176.870 174.600 0.047 0.000 1.032 131 S CA 1.930 60.163 58.200 0.055 0.000 1.005 131 S CB -0.409 62.790 63.200 -0.001 0.000 0.867 131 S HN 0.474 nan 8.310 nan 0.000 0.449 132 K N 1.291 121.729 120.400 0.064 0.000 2.032 132 K HA 0.029 4.348 4.320 -0.001 0.000 0.209 132 K C 1.890 178.455 176.600 -0.058 0.000 1.048 132 K CA 1.978 58.241 56.287 -0.039 0.000 0.927 132 K CB -0.738 31.701 32.500 -0.100 0.000 0.712 132 K HN 0.559 nan 8.250 nan 0.000 0.441 133 I N 0.325 120.893 120.570 -0.003 0.000 2.286 133 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 133 I C 1.909 178.011 176.117 -0.024 0.000 1.115 133 I CA 1.079 62.355 61.300 -0.039 0.000 1.392 133 I CB -0.125 37.852 38.000 -0.039 0.000 1.065 133 I HN 0.147 nan 8.210 nan 0.000 0.418 134 L N -0.256 120.987 121.223 0.033 0.000 2.354 134 L HA 0.222 4.561 4.340 -0.001 0.000 0.212 134 L C 1.676 178.564 176.870 0.030 0.000 1.091 134 L CA 0.721 55.592 54.840 0.053 0.000 0.828 134 L CB -0.265 41.861 42.059 0.112 0.000 0.973 134 L HN 0.455 nan 8.230 nan 0.000 0.461 135 G N 0.813 109.622 108.800 0.015 0.000 2.141 135 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.242 135 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.242 135 G C 0.145 175.062 174.900 0.028 0.000 0.982 135 G CA -0.253 44.852 45.100 0.007 0.000 0.662 135 G HN 0.191 nan 8.290 nan 0.000 0.527 136 L N 0.855 122.100 121.223 0.036 0.000 2.265 136 L HA 0.406 4.746 4.340 -0.001 0.000 0.289 136 L C -1.890 174.966 176.870 -0.023 0.000 1.033 136 L CA -2.077 52.770 54.840 0.013 0.000 0.814 136 L CB 1.115 43.213 42.059 0.065 0.000 1.203 136 L HN -0.128 nan 8.230 nan 0.000 0.423 137 P HA 0.104 nan 4.420 nan 0.000 0.271 137 P C -0.454 176.853 177.300 0.011 0.000 1.244 137 P CA -0.074 63.003 63.100 -0.039 0.000 0.793 137 P CB 0.713 32.408 31.700 -0.007 0.000 0.984 138 I N 1.547 122.109 120.570 -0.013 0.000 2.782 138 I HA 0.148 4.317 4.170 -0.001 0.000 0.279 138 I C 1.106 177.199 176.117 -0.040 0.000 1.247 138 I CA 0.148 61.388 61.300 -0.100 0.000 1.062 138 I CB 0.477 38.235 38.000 -0.403 0.000 1.421 138 I HN 0.501 nan 8.210 nan 0.000 0.558 139 E N 2.099 122.349 120.200 0.083 0.000 2.285 139 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 139 E C 0.890 177.494 176.600 0.006 0.000 0.997 139 E CA 0.836 57.277 56.400 0.069 0.000 0.845 139 E CB 0.637 30.428 29.700 0.152 0.000 0.782 139 E HN 0.482 nan 8.360 nan 0.000 0.491 140 D N 1.175 121.541 120.400 -0.057 0.000 2.097 140 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 140 D C 0.376 176.607 176.300 -0.115 0.000 0.984 140 D CA 0.574 54.486 54.000 -0.147 0.000 0.826 140 D CB -0.148 40.437 40.800 -0.357 0.000 0.973 140 D HN 0.052 nan 8.370 nan 0.000 0.460 141 K N 0.797 121.143 120.400 -0.090 0.000 3.529 141 K HA -0.287 4.032 4.320 -0.001 0.000 0.269 141 K C 0.695 177.274 176.600 -0.034 0.000 0.818 141 K CA 0.859 57.118 56.287 -0.047 0.000 0.606 141 K CB -0.503 31.962 32.500 -0.058 0.000 1.633 141 K HN 0.429 nan 8.250 nan 0.000 0.454 142 E N -1.500 118.659 120.200 -0.068 0.000 1.532 142 E HA -0.071 4.278 4.350 -0.001 0.000 0.234 142 E C 0.839 177.293 176.600 -0.242 0.000 1.061 142 E CA 0.064 56.397 56.400 -0.112 0.000 1.424 142 E CB -0.371 29.274 29.700 -0.092 0.000 4.305 142 E HN 0.171 nan 8.360 nan 0.000 0.816 143 K N 0.116 120.308 120.400 -0.348 0.000 2.418 143 K HA 0.055 4.374 4.320 -0.001 0.000 0.195 143 K C 1.599 177.449 176.600 -1.251 0.000 1.035 143 K CA 0.823 56.739 56.287 -0.618 0.000 1.003 143 K CB 0.070 32.279 32.500 -0.486 0.000 0.793 143 K HN 0.112 nan 8.250 nan 0.000 0.494 144 F N 1.240 120.599 119.950 -0.985 0.000 2.262 144 F HA 0.074 4.601 4.527 -0.001 0.000 0.292 144 F C 1.396 176.945 175.800 -0.418 0.000 1.081 144 F CA 1.002 58.483 58.000 -0.867 0.000 1.355 144 F CB 0.223 38.995 39.000 -0.379 0.000 1.069 144 F HN -0.185 nan 8.300 nan 0.000 0.506 145 K N 0.276 120.549 120.400 -0.212 0.000 2.360 145 K HA -0.191 4.128 4.320 -0.001 0.000 0.201 145 K C 1.872 178.320 176.600 -0.253 0.000 1.046 145 K CA 1.405 57.596 56.287 -0.160 0.000 0.945 145 K CB -0.245 32.242 32.500 -0.021 0.000 0.750 145 K HN 0.437 nan 8.250 nan 0.000 0.464 146 E N 0.015 119.989 120.200 -0.378 0.000 2.158 146 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 146 E C 1.311 177.781 176.600 -0.217 0.000 0.982 146 E CA 0.642 56.861 56.400 -0.301 0.000 0.823 146 E CB 0.161 29.646 29.700 -0.359 0.000 0.766 146 E HN 0.345 nan 8.360 nan 0.000 0.468 147 W N 0.499 121.626 121.300 -0.288 0.000 2.418 147 W HA 0.033 4.693 4.660 -0.001 0.000 0.292 147 W C 2.347 178.662 176.519 -0.340 0.000 1.213 147 W CA 0.512 57.654 57.345 -0.339 0.000 1.283 147 W CB -0.979 28.233 29.460 -0.412 0.000 1.119 147 W HN 0.078 nan 8.180 nan 0.000 0.542 148 S N 0.157 115.747 115.700 -0.183 0.000 2.399 148 S HA -0.193 4.277 4.470 -0.001 0.000 0.231 148 S C 1.496 176.054 174.600 -0.070 0.000 1.022 148 S CA 1.817 59.932 58.200 -0.141 0.000 0.983 148 S CB -0.361 62.741 63.200 -0.163 0.000 0.803 148 S HN 0.181 nan 8.310 nan 0.000 0.480 149 D N 1.067 121.420 120.400 -0.078 0.000 2.149 149 D HA -0.028 4.611 4.640 -0.001 0.000 0.201 149 D C 1.869 178.132 176.300 -0.061 0.000 0.972 149 D CA 0.489 54.456 54.000 -0.056 0.000 0.835 149 D CB -0.212 40.553 40.800 -0.057 0.000 0.966 149 D HN 0.296 nan 8.370 nan 0.000 0.476 150 L N 0.143 121.326 121.223 -0.067 0.000 2.044 150 L HA -0.045 4.294 4.340 -0.001 0.000 0.205 150 L C 2.157 178.950 176.870 -0.128 0.000 1.075 150 L CA 1.235 56.030 54.840 -0.075 0.000 0.747 150 L CB -0.388 41.636 42.059 -0.059 0.000 0.903 150 L HN -0.118 nan 8.230 nan 0.000 0.435 151 V N 0.272 120.080 119.914 -0.176 0.000 3.141 151 V HA -0.008 4.112 4.120 -0.001 0.000 0.265 151 V C 2.097 177.992 176.094 -0.331 0.000 1.126 151 V CA 0.663 62.806 62.300 -0.261 0.000 1.141 151 V CB -1.432 30.261 31.823 -0.217 0.000 0.743 151 V HN 0.721 nan 8.190 nan 0.000 0.492 152 A N 0.147 122.872 122.820 -0.157 0.000 5.110 152 A HA -0.393 3.927 4.320 -0.001 0.000 0.349 152 A C 0.876 178.485 177.584 0.042 0.000 1.690 152 A CA 2.132 54.114 52.037 -0.091 0.000 0.696 152 A CB -1.567 17.357 19.000 -0.127 0.000 1.479 152 A HN 1.146 nan 8.150 nan 0.000 0.403 153 F N -1.406 118.541 119.950 -0.005 0.000 2.814 153 F HA -0.146 4.380 4.527 -0.001 0.000 0.375 153 F C 0.978 176.774 175.800 -0.006 0.000 1.041 153 F CA 0.697 58.696 58.000 -0.002 0.000 1.237 153 F CB -0.930 38.073 39.000 0.005 0.000 1.569 153 F HN 0.571 nan 8.300 nan 0.000 0.745 154 R N 0.957 121.529 120.500 0.121 0.000 2.546 154 R HA 0.439 4.778 4.340 -0.001 0.000 0.320 154 R C 0.745 177.066 176.300 0.036 0.000 1.021 154 R CA -0.208 55.932 56.100 0.067 0.000 1.088 154 R CB 0.264 30.581 30.300 0.028 0.000 1.278 154 R HN 0.546 nan 8.270 nan 0.000 0.557 155 L N -0.033 121.225 121.223 0.057 0.000 3.717 155 L HA -0.256 4.083 4.340 -0.001 0.000 0.414 155 L C 0.533 177.390 176.870 -0.023 0.000 1.228 155 L CA 0.691 55.542 54.840 0.018 0.000 0.918 155 L CB -1.991 40.065 42.059 -0.006 0.000 1.865 155 L HN 0.375 nan 8.230 nan 0.000 0.922 156 G N -0.335 108.455 108.800 -0.018 0.000 2.820 156 G HA2 0.569 4.528 3.960 -0.001 0.000 0.291 156 G HA3 0.569 4.528 3.960 -0.001 0.000 0.291 156 G C -0.304 174.592 174.900 -0.006 0.000 1.323 156 G CA -0.912 44.166 45.100 -0.036 0.000 1.055 156 G HN 0.104 nan 8.290 nan 0.000 0.520 157 K N 1.071 121.465 120.400 -0.010 0.000 2.511 157 K HA 0.091 4.410 4.320 -0.001 0.000 0.280 157 K C -2.028 174.565 176.600 -0.012 0.000 1.008 157 K CA -0.511 55.782 56.287 0.011 0.000 1.050 157 K CB 0.231 32.667 32.500 -0.106 0.000 0.889 157 K HN 0.186 nan 8.250 nan 0.000 0.484 158 P HA -0.090 nan 4.420 nan 0.000 0.266 158 P C -0.135 177.083 177.300 -0.138 0.000 1.186 158 P CA 0.052 63.163 63.100 0.019 0.000 0.767 158 P CB 0.398 32.213 31.700 0.192 0.000 0.820 159 G N 1.952 110.563 108.800 -0.316 0.000 2.335 159 G HA2 0.026 3.986 3.960 -0.001 0.000 0.268 159 G HA3 0.026 3.986 3.960 -0.001 0.000 0.268 159 G C 0.952 175.413 174.900 -0.732 0.000 1.228 159 G CA -0.378 44.436 45.100 -0.477 0.000 0.968 159 G HN 0.673 nan 8.290 nan 0.000 0.459 160 E N 2.775 122.743 120.200 -0.387 0.000 2.160 160 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 160 E C 1.934 178.385 176.600 -0.249 0.000 0.991 160 E CA 1.245 57.502 56.400 -0.237 0.000 0.810 160 E CB -0.364 29.264 29.700 -0.119 0.000 0.742 160 E HN 0.764 nan 8.360 nan 0.000 0.466 161 I N -1.935 118.432 120.570 -0.338 0.000 2.138 161 I HA -0.041 4.128 4.170 -0.001 0.000 0.225 161 I C 0.733 176.805 176.117 -0.075 0.000 1.057 161 I CA 0.827 62.018 61.300 -0.182 0.000 1.343 161 I CB -0.688 37.222 38.000 -0.150 0.000 1.118 161 I HN 0.082 nan 8.210 nan 0.000 0.395 162 F N 0.887 120.798 119.950 -0.065 0.000 2.737 162 F HA -0.118 4.408 4.527 -0.001 0.000 0.286 162 F C 0.185 175.927 175.800 -0.097 0.000 0.757 162 F CA 0.009 57.950 58.000 -0.099 0.000 1.542 162 F CB -1.692 37.250 39.000 -0.098 0.000 1.729 162 F HN 0.366 nan 8.300 nan 0.000 0.406 163 E N 1.085 121.308 120.200 0.037 0.000 2.204 163 E HA 0.591 4.940 4.350 -0.001 0.000 0.276 163 E C 0.247 176.824 176.600 -0.038 0.000 0.974 163 E CA -0.950 55.457 56.400 0.011 0.000 0.815 163 E CB 1.841 31.548 29.700 0.011 0.000 1.119 163 E HN 0.144 nan 8.360 nan 0.000 0.393 164 L N 0.971 122.170 121.223 -0.040 0.000 2.474 164 L HA 0.334 4.674 4.340 -0.001 0.000 0.259 164 L C 0.820 177.699 176.870 0.014 0.000 1.232 164 L CA 0.296 55.102 54.840 -0.057 0.000 0.821 164 L CB 0.364 42.418 42.059 -0.009 0.000 1.108 164 L HN 0.651 nan 8.230 nan 0.000 0.495 165 G N -0.591 108.248 108.800 0.065 0.000 2.649 165 G HA2 0.244 4.203 3.960 -0.001 0.000 0.290 165 G HA3 0.244 4.203 3.960 -0.001 0.000 0.290 165 G C -0.322 174.649 174.900 0.120 0.000 1.426 165 G CA -0.444 44.711 45.100 0.091 0.000 0.794 165 G HN 0.561 nan 8.290 nan 0.000 0.483 166 K N -0.064 120.398 120.400 0.104 0.000 2.025 166 K HA 0.015 4.334 4.320 -0.001 0.000 0.207 166 K C 2.222 178.907 176.600 0.142 0.000 1.049 166 K CA 1.406 57.760 56.287 0.111 0.000 0.933 166 K CB -0.187 32.368 32.500 0.091 0.000 0.714 166 K HN 0.389 nan 8.250 nan 0.000 0.438 167 K N -0.543 119.949 120.400 0.154 0.000 2.103 167 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 167 K C 2.084 178.768 176.600 0.140 0.000 1.048 167 K CA 1.518 57.922 56.287 0.196 0.000 0.930 167 K CB -0.224 32.386 32.500 0.182 0.000 0.716 167 K HN 0.208 nan 8.250 nan 0.000 0.444 168 Y N 1.119 121.434 120.300 0.025 0.000 2.314 168 Y HA -0.079 4.471 4.550 -0.001 0.000 0.293 168 Y C 1.731 177.584 175.900 -0.078 0.000 1.129 168 Y CA 0.903 58.974 58.100 -0.048 0.000 1.201 168 Y CB 0.037 38.486 38.460 -0.019 0.000 0.999 168 Y HN -0.027 nan 8.280 nan 0.000 0.541 169 L N -0.732 120.606 121.223 0.193 0.000 2.156 169 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 169 L C 2.162 179.064 176.870 0.054 0.000 1.095 169 L CA 1.182 56.094 54.840 0.121 0.000 0.770 169 L CB -0.300 41.825 42.059 0.111 0.000 0.914 169 L HN 0.185 nan 8.230 nan 0.000 0.439 170 E N 0.201 120.431 120.200 0.050 0.000 2.031 170 E HA -0.269 4.081 4.350 -0.001 0.000 0.193 170 E C 2.220 178.682 176.600 -0.230 0.000 0.994 170 E CA 1.186 57.623 56.400 0.061 0.000 0.800 170 E CB -0.116 29.755 29.700 0.285 0.000 0.752 170 E HN 0.339 nan 8.360 nan 0.000 0.447 171 L N 1.021 121.816 121.223 -0.714 0.000 1.971 171 L HA -0.253 4.086 4.340 -0.001 0.000 0.215 171 L C 2.324 178.928 176.870 -0.445 0.000 1.072 171 L CA 1.592 55.702 54.840 -1.216 0.000 0.758 171 L CB -0.293 41.015 42.059 -1.252 0.000 0.889 171 L HN 0.245 nan 8.230 nan 0.000 0.433 172 I N -0.266 120.197 120.570 -0.179 0.000 2.423 172 I HA -0.238 3.931 4.170 -0.001 0.000 0.254 172 I C 2.479 178.597 176.117 0.002 0.000 1.151 172 I CA 1.169 62.459 61.300 -0.017 0.000 1.421 172 I CB -0.808 37.236 38.000 0.074 0.000 1.079 172 I HN 0.406 nan 8.210 nan 0.000 0.431 173 G N -0.204 108.598 108.800 0.003 0.000 2.394 173 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.214 173 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.214 173 G C 1.570 176.536 174.900 0.109 0.000 1.176 173 G CA 0.308 45.443 45.100 0.059 0.000 0.786 173 G HN 0.286 nan 8.290 nan 0.000 0.533 174 Y N 1.363 121.643 120.300 -0.034 0.000 2.114 174 Y HA -0.197 4.353 4.550 -0.001 0.000 0.282 174 Y C 2.940 178.928 175.900 0.147 0.000 1.165 174 Y CA 1.703 59.851 58.100 0.080 0.000 1.148 174 Y CB -0.427 37.993 38.460 -0.067 0.000 0.972 174 Y HN 0.038 nan 8.280 nan 0.000 0.504 175 V N 0.337 120.331 119.914 0.134 0.000 2.287 175 V HA -0.355 3.764 4.120 -0.001 0.000 0.248 175 V C 2.324 178.450 176.094 0.053 0.000 1.053 175 V CA 2.409 64.763 62.300 0.091 0.000 1.027 175 V CB -0.607 31.262 31.823 0.078 0.000 0.646 175 V HN 0.325 nan 8.190 nan 0.000 0.447 176 K N -0.486 119.935 120.400 0.035 0.000 2.097 176 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 176 K C 1.935 178.519 176.600 -0.025 0.000 1.049 176 K CA 1.663 57.955 56.287 0.009 0.000 0.933 176 K CB -0.268 32.236 32.500 0.008 0.000 0.717 176 K HN 0.446 nan 8.250 nan 0.000 0.442 177 D N -0.060 120.313 120.400 -0.045 0.000 2.097 177 D HA -0.124 4.515 4.640 -0.001 0.000 0.195 177 D C 1.477 177.588 176.300 -0.316 0.000 0.989 177 D CA 1.427 55.320 54.000 -0.178 0.000 0.827 177 D CB -0.100 40.565 40.800 -0.225 0.000 0.966 177 D HN 0.347 nan 8.370 nan 0.000 0.456 178 H N -0.799 118.164 119.070 -0.178 0.000 2.551 178 H HA 0.191 4.746 4.556 -0.001 0.000 0.271 178 H C 1.411 176.690 175.328 -0.082 0.000 0.984 178 H CA -0.198 55.758 56.048 -0.152 0.000 1.164 178 H CB 0.133 29.752 29.762 -0.238 0.000 1.437 178 H HN -0.039 nan 8.280 nan 0.000 0.550 179 L N 0.760 122.002 121.223 0.031 0.000 2.556 179 L HA -0.158 4.181 4.340 -0.001 0.000 0.230 179 L C 1.041 177.913 176.870 0.003 0.000 1.163 179 L CA 1.220 56.075 54.840 0.024 0.000 0.819 179 L CB -0.292 41.775 42.059 0.014 0.000 0.939 179 L HN 0.333 nan 8.230 nan 0.000 0.452 180 N N -1.335 117.356 118.700 -0.014 0.000 2.420 180 N HA -0.012 4.727 4.740 -0.001 0.000 0.185 180 N C 1.460 176.961 175.510 -0.015 0.000 1.033 180 N CA 1.171 54.208 53.050 -0.023 0.000 0.879 180 N CB -0.259 38.202 38.487 -0.043 0.000 1.071 180 N HN 0.452 nan 8.380 nan 0.000 0.437 181 S N 0.582 116.277 115.700 -0.009 0.000 2.851 181 S HA 0.188 4.657 4.470 -0.001 0.000 0.227 181 S C 0.946 175.552 174.600 0.011 0.000 0.958 181 S CA -0.505 57.695 58.200 0.001 0.000 0.990 181 S CB -0.806 62.401 63.200 0.011 0.000 0.790 181 S HN 0.269 nan 8.310 nan 0.000 0.509 182 G N 0.732 109.538 108.800 0.010 0.000 2.599 182 G HA2 0.460 4.419 3.960 -0.001 0.000 0.264 182 G HA3 0.460 4.419 3.960 -0.001 0.000 0.264 182 G C -0.009 174.888 174.900 -0.006 0.000 1.200 182 G CA -0.493 44.614 45.100 0.012 0.000 0.896 182 G HN 0.352 nan 8.290 nan 0.000 0.536 183 T N -0.627 113.922 114.554 -0.009 0.000 2.771 183 T HA 0.124 4.473 4.350 -0.001 0.000 0.290 183 T C 1.579 176.262 174.700 -0.028 0.000 1.005 183 T CA -0.190 61.894 62.100 -0.027 0.000 0.944 183 T CB 1.216 70.061 68.868 -0.039 0.000 1.147 183 T HN 0.681 nan 8.240 nan 0.000 0.534 184 E N -0.095 120.082 120.200 -0.038 0.000 2.097 184 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 184 E C 2.117 178.696 176.600 -0.036 0.000 1.000 184 E CA 1.353 57.731 56.400 -0.037 0.000 0.804 184 E CB -0.197 29.478 29.700 -0.041 0.000 0.740 184 E HN 0.431 nan 8.360 nan 0.000 0.454 185 V N 0.729 120.625 119.914 -0.031 0.000 2.250 185 V HA -0.323 3.796 4.120 -0.001 0.000 0.250 185 V C 2.557 178.630 176.094 -0.035 0.000 1.060 185 V CA 1.963 64.256 62.300 -0.012 0.000 1.030 185 V CB -1.005 30.837 31.823 0.032 0.000 0.643 185 V HN 0.179 nan 8.190 nan 0.000 0.445 186 V N 0.126 120.029 119.914 -0.018 0.000 2.287 186 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 186 V C 2.583 178.645 176.094 -0.053 0.000 1.053 186 V CA 2.336 64.620 62.300 -0.026 0.000 1.027 186 V CB -1.126 30.700 31.823 0.005 0.000 0.646 186 V HN 0.545 nan 8.190 nan 0.000 0.447 187 S N -0.251 115.424 115.700 -0.042 0.000 2.365 187 S HA -0.248 4.221 4.470 -0.001 0.000 0.225 187 S C 2.095 176.659 174.600 -0.061 0.000 1.039 187 S CA 1.841 60.014 58.200 -0.044 0.000 1.033 187 S CB -0.412 62.767 63.200 -0.036 0.000 0.887 187 S HN 0.537 nan 8.310 nan 0.000 0.447 188 R N 0.375 120.833 120.500 -0.071 0.000 2.096 188 R HA -0.120 4.219 4.340 -0.001 0.000 0.240 188 R C 2.245 178.473 176.300 -0.121 0.000 1.139 188 R CA 1.660 57.710 56.100 -0.084 0.000 0.952 188 R CB -0.812 29.437 30.300 -0.084 0.000 0.854 188 R HN 0.300 nan 8.270 nan 0.000 0.436 189 V N 0.314 120.119 119.914 -0.181 0.000 2.283 189 V HA -0.175 3.945 4.120 -0.001 0.000 0.243 189 V C 2.330 178.353 176.094 -0.118 0.000 1.039 189 V CA 1.474 63.634 62.300 -0.233 0.000 1.016 189 V CB -0.372 31.222 31.823 -0.382 0.000 0.650 189 V HN 0.121 nan 8.190 nan 0.000 0.449 190 V N 0.671 120.535 119.914 -0.083 0.000 2.660 190 V HA -0.167 3.952 4.120 -0.001 0.000 0.257 190 V C 0.871 176.939 176.094 -0.042 0.000 1.088 190 V CA 1.486 63.758 62.300 -0.048 0.000 1.106 190 V CB -0.730 31.072 31.823 -0.035 0.000 0.686 190 V HN 0.614 nan 8.190 nan 0.000 0.481 191 N N 1.192 119.862 118.700 -0.049 0.000 3.012 191 N HA 0.294 5.033 4.740 -0.001 0.000 0.270 191 N C -0.491 174.995 175.510 -0.040 0.000 1.469 191 N CA 0.206 53.233 53.050 -0.039 0.000 0.928 191 N CB 1.247 39.712 38.487 -0.036 0.000 1.219 191 N HN 0.577 nan 8.380 nan 0.000 0.492 192 S N -0.486 115.192 115.700 -0.036 0.000 2.596 192 S HA 0.268 4.738 4.470 -0.001 0.000 0.270 192 S C 0.765 175.353 174.600 -0.020 0.000 1.155 192 S CA -0.933 57.249 58.200 -0.030 0.000 0.827 192 S CB 1.209 64.386 63.200 -0.037 0.000 1.130 192 S HN 0.295 nan 8.310 nan 0.000 0.467 193 N N 0.273 118.963 118.700 -0.016 0.000 2.651 193 N HA -0.083 4.656 4.740 -0.001 0.000 0.193 193 N C 0.123 175.628 175.510 -0.008 0.000 1.149 193 N CA 0.247 53.289 53.050 -0.014 0.000 0.933 193 N CB -0.787 37.691 38.487 -0.016 0.000 0.974 193 N HN 0.499 nan 8.380 nan 0.000 0.448 194 L N 2.413 123.638 121.223 0.002 0.000 2.525 194 L HA -0.034 4.305 4.340 -0.001 0.000 0.278 194 L C 1.018 177.891 176.870 0.005 0.000 1.218 194 L CA -0.014 54.839 54.840 0.022 0.000 0.878 194 L CB 0.425 42.514 42.059 0.050 0.000 1.127 194 L HN 0.224 nan 8.230 nan 0.000 0.492 195 S N 1.803 117.501 115.700 -0.004 0.000 2.580 195 S HA 0.032 4.501 4.470 -0.001 0.000 0.266 195 S C 0.821 175.410 174.600 -0.019 0.000 1.354 195 S CA -0.397 57.784 58.200 -0.031 0.000 1.008 195 S CB 0.456 63.615 63.200 -0.068 0.000 0.898 195 S HN 0.634 nan 8.310 nan 0.000 0.555 196 D N 0.945 121.326 120.400 -0.032 0.000 2.178 196 D HA -0.085 4.554 4.640 -0.001 0.000 0.202 196 D C 1.876 178.174 176.300 -0.004 0.000 0.974 196 D CA 1.526 55.514 54.000 -0.020 0.000 0.841 196 D CB -0.387 40.392 40.800 -0.035 0.000 0.953 196 D HN 0.759 nan 8.370 nan 0.000 0.478 197 I N -0.348 120.208 120.570 -0.022 0.000 2.202 197 I HA -0.162 4.007 4.170 -0.001 0.000 0.242 197 I C 2.051 178.206 176.117 0.064 0.000 1.091 197 I CA 1.180 62.487 61.300 0.011 0.000 1.368 197 I CB -0.610 37.383 38.000 -0.013 0.000 1.058 197 I HN -0.200 nan 8.210 nan 0.000 0.410 198 E N 1.742 121.968 120.200 0.042 0.000 2.118 198 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 198 E C 2.178 178.883 176.600 0.175 0.000 0.992 198 E CA 1.475 57.940 56.400 0.108 0.000 0.804 198 E CB -0.088 29.685 29.700 0.121 0.000 0.741 198 E HN 0.546 nan 8.360 nan 0.000 0.458 199 K N 0.220 120.692 120.400 0.120 0.000 2.097 199 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 199 K C 2.068 178.755 176.600 0.145 0.000 1.049 199 K CA 0.732 57.087 56.287 0.115 0.000 0.933 199 K CB 0.036 32.562 32.500 0.044 0.000 0.717 199 K HN 0.103 nan 8.250 nan 0.000 0.442 200 L N 0.098 121.394 121.223 0.123 0.000 2.109 200 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 200 L C 2.463 179.439 176.870 0.177 0.000 1.086 200 L CA 1.686 56.605 54.840 0.130 0.000 0.760 200 L CB -1.524 40.595 42.059 0.100 0.000 0.910 200 L HN 0.311 nan 8.230 nan 0.000 0.437 201 G N -1.387 107.524 108.800 0.185 0.000 2.421 201 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.216 201 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.216 201 G C 1.651 176.687 174.900 0.227 0.000 1.171 201 G CA 0.615 45.834 45.100 0.197 0.000 0.775 201 G HN 0.308 nan 8.290 nan 0.000 0.543 202 Y N 0.685 121.056 120.300 0.117 0.000 2.097 202 Y HA -0.196 4.353 4.550 -0.001 0.000 0.282 202 Y C 2.789 178.746 175.900 0.096 0.000 1.152 202 Y CA 1.122 59.282 58.100 0.101 0.000 1.136 202 Y CB 0.070 38.585 38.460 0.091 0.000 0.975 202 Y HN 0.072 nan 8.280 nan 0.000 0.498 203 I N 0.208 120.988 120.570 0.350 0.000 2.113 203 I HA -0.340 3.830 4.170 -0.001 0.000 0.238 203 I C 2.343 178.595 176.117 0.226 0.000 1.070 203 I CA 1.284 62.738 61.300 0.256 0.000 1.332 203 I CB -1.478 36.627 38.000 0.176 0.000 1.044 203 I HN 0.308 nan 8.210 nan 0.000 0.402 204 I N 0.678 121.371 120.570 0.206 0.000 2.143 204 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 204 I C 2.713 178.963 176.117 0.222 0.000 1.068 204 I CA 1.582 63.003 61.300 0.202 0.000 1.326 204 I CB -1.397 36.723 38.000 0.199 0.000 1.028 204 I HN 0.259 nan 8.210 nan 0.000 0.412 205 L N 1.121 122.447 121.223 0.172 0.000 1.955 205 L HA -0.189 4.150 4.340 -0.001 0.000 0.213 205 L C 2.502 179.327 176.870 -0.074 0.000 1.072 205 L CA 1.862 56.645 54.840 -0.094 0.000 0.755 205 L CB -0.830 41.093 42.059 -0.227 0.000 0.888 205 L HN 0.119 nan 8.230 nan 0.000 0.432 206 L N -0.903 120.344 121.223 0.040 0.000 2.189 206 L HA -0.229 4.110 4.340 -0.001 0.000 0.214 206 L C 2.497 179.466 176.870 0.166 0.000 1.097 206 L CA 1.484 56.384 54.840 0.100 0.000 0.764 206 L CB -0.580 41.627 42.059 0.248 0.000 0.900 206 L HN 0.429 nan 8.230 nan 0.000 0.436 207 L N -1.373 119.969 121.223 0.199 0.000 2.446 207 L HA 0.051 4.391 4.340 -0.001 0.000 0.219 207 L C 1.905 178.951 176.870 0.293 0.000 1.116 207 L CA 0.779 55.780 54.840 0.268 0.000 0.844 207 L CB 0.360 42.605 42.059 0.311 0.000 0.970 207 L HN 0.125 nan 8.230 nan 0.000 0.457 208 I N -1.787 118.908 120.570 0.208 0.000 4.033 208 I HA 0.128 4.297 4.170 -0.001 0.000 0.296 208 I C 2.444 178.654 176.117 0.157 0.000 1.210 208 I CA 0.686 62.102 61.300 0.194 0.000 1.341 208 I CB -0.201 37.902 38.000 0.172 0.000 1.369 208 I HN 0.101 nan 8.210 nan 0.000 0.453 209 A N 1.309 124.162 122.820 0.056 0.000 1.906 209 A HA -0.304 4.015 4.320 -0.001 0.000 0.222 209 A C 2.092 179.689 177.584 0.022 0.000 1.282 209 A CA 2.681 54.666 52.037 -0.086 0.000 0.675 209 A CB -1.590 17.152 19.000 -0.430 0.000 0.838 209 A HN 0.503 nan 8.150 nan 0.000 0.469 210 G N -1.915 106.909 108.800 0.039 0.000 3.189 210 G HA2 0.101 4.060 3.960 -0.001 0.000 0.225 210 G HA3 0.101 4.060 3.960 -0.001 0.000 0.225 210 G C 0.975 175.946 174.900 0.118 0.000 1.159 210 G CA 0.539 45.688 45.100 0.081 0.000 0.763 210 G HN 0.519 nan 8.290 nan 0.000 0.549 211 N N 1.096 119.877 118.700 0.135 0.000 2.109 211 N HA -0.097 4.642 4.740 -0.001 0.000 0.188 211 N C 1.868 177.447 175.510 0.115 0.000 1.034 211 N CA 1.025 54.162 53.050 0.145 0.000 0.846 211 N CB -0.250 38.351 38.487 0.190 0.000 1.010 211 N HN 0.504 nan 8.380 nan 0.000 0.425 212 E N 0.647 120.908 120.200 0.102 0.000 2.038 212 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 212 E C 1.650 178.292 176.600 0.070 0.000 1.000 212 E CA 2.189 58.636 56.400 0.078 0.000 0.803 212 E CB 0.029 29.770 29.700 0.068 0.000 0.750 212 E HN 0.478 nan 8.360 nan 0.000 0.448 213 T N -1.243 113.357 114.554 0.076 0.000 2.674 213 T HA -0.144 4.205 4.350 -0.001 0.000 0.265 213 T C 2.052 176.796 174.700 0.074 0.000 1.039 213 T CA 1.874 64.014 62.100 0.066 0.000 1.150 213 T CB -0.998 67.913 68.868 0.072 0.000 0.864 213 T HN 0.083 nan 8.240 nan 0.000 0.427 214 T N 1.799 116.413 114.554 0.100 0.000 2.833 214 T HA -0.093 4.256 4.350 -0.001 0.000 0.269 214 T C 2.218 176.967 174.700 0.082 0.000 1.054 214 T CA 1.676 63.841 62.100 0.108 0.000 1.135 214 T CB -0.884 68.061 68.868 0.128 0.000 0.869 214 T HN 0.484 nan 8.240 nan 0.000 0.466 215 T N 2.429 117.029 114.554 0.076 0.000 2.777 215 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 215 T C 2.056 176.788 174.700 0.055 0.000 1.040 215 T CA 0.896 63.033 62.100 0.062 0.000 1.141 215 T CB -0.304 68.603 68.868 0.064 0.000 0.868 215 T HN 0.344 nan 8.240 nan 0.000 0.444 216 N N 1.252 119.985 118.700 0.056 0.000 2.188 216 N HA -0.019 4.720 4.740 -0.001 0.000 0.184 216 N C 1.757 177.295 175.510 0.047 0.000 1.018 216 N CA 0.563 53.647 53.050 0.056 0.000 0.858 216 N CB -0.566 37.943 38.487 0.036 0.000 0.989 216 N HN 0.218 nan 8.380 nan 0.000 0.426 217 L N 1.677 122.921 121.223 0.034 0.000 1.989 217 L HA -0.027 4.312 4.340 -0.001 0.000 0.211 217 L C 1.979 178.849 176.870 0.001 0.000 1.071 217 L CA 1.374 56.226 54.840 0.019 0.000 0.749 217 L CB -0.738 41.346 42.059 0.041 0.000 0.890 217 L HN 0.072 nan 8.230 nan 0.000 0.431 218 I N -1.084 119.494 120.570 0.013 0.000 2.335 218 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 218 I C 2.298 178.374 176.117 -0.068 0.000 1.129 218 I CA 1.250 62.539 61.300 -0.019 0.000 1.402 218 I CB -0.443 37.556 38.000 -0.002 0.000 1.069 218 I HN 0.252 nan 8.210 nan 0.000 0.424 219 S N 0.711 116.397 115.700 -0.024 0.000 2.348 219 S HA -0.087 4.383 4.470 -0.001 0.000 0.219 219 S C 1.761 176.338 174.600 -0.039 0.000 1.033 219 S CA 1.014 59.201 58.200 -0.022 0.000 0.974 219 S CB -0.272 63.001 63.200 0.121 0.000 0.868 219 S HN 0.438 nan 8.310 nan 0.000 0.459 220 N N 1.838 120.560 118.700 0.037 0.000 2.104 220 N HA -0.025 4.715 4.740 -0.001 0.000 0.190 220 N C 1.819 177.224 175.510 -0.174 0.000 1.024 220 N CA 1.085 54.153 53.050 0.030 0.000 0.853 220 N CB -0.691 37.836 38.487 0.066 0.000 1.008 220 N HN 0.221 nan 8.380 nan 0.000 0.424 221 S N 0.415 115.944 115.700 -0.285 0.000 2.359 221 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 221 S C 2.247 176.313 174.600 -0.891 0.000 1.035 221 S CA 0.841 58.599 58.200 -0.737 0.000 1.018 221 S CB -0.304 62.578 63.200 -0.530 0.000 0.876 221 S HN 0.094 nan 8.310 nan 0.000 0.448 222 V N 2.368 122.061 119.914 -0.368 0.000 2.295 222 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 222 V C 2.221 178.269 176.094 -0.077 0.000 1.049 222 V CA 1.324 63.578 62.300 -0.077 0.000 1.024 222 V CB -0.596 31.162 31.823 -0.108 0.000 0.648 222 V HN 0.402 nan 8.190 nan 0.000 0.447 223 I N 0.194 120.641 120.570 -0.206 0.000 2.058 223 I HA -0.246 3.923 4.170 -0.001 0.000 0.235 223 I C 2.423 178.398 176.117 -0.238 0.000 1.053 223 I CA 2.019 63.190 61.300 -0.216 0.000 1.313 223 I CB -1.337 36.507 38.000 -0.260 0.000 1.039 223 I HN 0.348 nan 8.210 nan 0.000 0.396 224 D N 0.823 121.041 120.400 -0.303 0.000 2.154 224 D HA -0.246 4.394 4.640 -0.001 0.000 0.190 224 D C 2.260 178.358 176.300 -0.336 0.000 1.003 224 D CA 1.543 55.307 54.000 -0.393 0.000 0.849 224 D CB -0.633 39.947 40.800 -0.367 0.000 0.942 224 D HN 0.388 nan 8.370 nan 0.000 0.446 225 F N 0.631 120.303 119.950 -0.464 0.000 2.202 225 F HA -0.182 4.344 4.527 -0.001 0.000 0.301 225 F C 2.596 178.134 175.800 -0.437 0.000 1.082 225 F CA 0.836 58.440 58.000 -0.659 0.000 1.313 225 F CB -0.220 38.004 39.000 -1.294 0.000 1.024 225 F HN -0.023 nan 8.300 nan 0.000 0.495 226 T N -0.685 113.904 114.554 0.059 0.000 2.852 226 T HA -0.102 4.247 4.350 -0.001 0.000 0.256 226 T C 1.900 176.570 174.700 -0.050 0.000 1.038 226 T CA 0.490 62.712 62.100 0.202 0.000 1.141 226 T CB -0.311 68.708 68.868 0.252 0.000 0.869 226 T HN 0.132 nan 8.240 nan 0.000 0.439 227 R N 0.382 120.728 120.500 -0.258 0.000 2.134 227 R HA -0.141 4.198 4.340 -0.001 0.000 0.248 227 R C 0.994 176.957 176.300 -0.562 0.000 1.143 227 R CA 1.810 57.598 56.100 -0.520 0.000 0.957 227 R CB -0.329 29.446 30.300 -0.875 0.000 0.867 227 R HN 0.445 nan 8.270 nan 0.000 0.441 228 F N 1.316 121.192 119.950 -0.124 0.000 2.668 228 F HA 0.191 4.718 4.527 -0.001 0.000 0.301 228 F C -0.188 175.565 175.800 -0.079 0.000 1.106 228 F CA -0.693 57.237 58.000 -0.117 0.000 1.289 228 F CB 0.060 38.937 39.000 -0.205 0.000 1.006 228 F HN 0.076 nan 8.300 nan 0.000 0.535 229 N N 1.886 120.633 118.700 0.078 0.000 2.631 229 N HA -0.254 4.485 4.740 -0.001 0.000 0.303 229 N C -0.352 175.195 175.510 0.062 0.000 1.241 229 N CA 0.684 53.801 53.050 0.112 0.000 0.725 229 N CB -1.127 37.430 38.487 0.116 0.000 0.989 229 N HN 0.564 nan 8.380 nan 0.000 0.548 230 L N -1.222 119.975 121.223 -0.043 0.000 3.086 230 L HA 0.230 4.569 4.340 -0.001 0.000 0.274 230 L C 1.673 178.447 176.870 -0.159 0.000 1.184 230 L CA -0.583 54.178 54.840 -0.133 0.000 1.002 230 L CB -0.087 41.824 42.059 -0.247 0.000 1.383 230 L HN 0.369 nan 8.230 nan 0.000 0.582 231 W N 0.951 122.247 121.300 -0.006 0.000 2.317 231 W HA -0.259 4.400 4.660 -0.001 0.000 0.318 231 W C 2.772 179.287 176.519 -0.007 0.000 1.227 231 W CA 1.133 58.490 57.345 0.020 0.000 1.269 231 W CB -0.143 29.376 29.460 0.099 0.000 1.155 231 W HN 0.164 nan 8.180 nan 0.000 0.484 232 Q N 0.669 120.613 119.800 0.240 0.000 2.030 232 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 232 Q C 2.213 178.242 176.000 0.049 0.000 0.986 232 Q CA 1.935 57.817 55.803 0.132 0.000 0.843 232 Q CB -0.732 28.067 28.738 0.102 0.000 0.904 232 Q HN 0.344 nan 8.270 nan 0.000 0.420 233 R N -0.234 120.268 120.500 0.002 0.000 2.070 233 R HA -0.081 4.258 4.340 -0.001 0.000 0.233 233 R C 2.528 178.753 176.300 -0.126 0.000 1.137 233 R CA 1.480 57.547 56.100 -0.055 0.000 0.945 233 R CB -0.394 29.866 30.300 -0.066 0.000 0.845 233 R HN 0.277 nan 8.270 nan 0.000 0.430 234 I N 0.472 120.918 120.570 -0.206 0.000 2.194 234 I HA -0.341 3.828 4.170 -0.001 0.000 0.246 234 I C 2.860 178.716 176.117 -0.434 0.000 1.093 234 I CA 1.410 62.477 61.300 -0.388 0.000 1.355 234 I CB -0.413 37.261 38.000 -0.543 0.000 1.046 234 I HN 0.319 nan 8.210 nan 0.000 0.413 235 R N 1.095 121.506 120.500 -0.148 0.000 2.088 235 R HA -0.235 4.104 4.340 -0.001 0.000 0.232 235 R C 2.365 178.649 176.300 -0.027 0.000 1.136 235 R CA 2.386 58.493 56.100 0.011 0.000 0.926 235 R CB -0.240 30.156 30.300 0.160 0.000 0.837 235 R HN 0.572 nan 8.270 nan 0.000 0.429 236 E N -0.274 119.914 120.200 -0.019 0.000 2.072 236 E HA -0.200 4.149 4.350 -0.001 0.000 0.190 236 E C 1.582 178.156 176.600 -0.042 0.000 0.982 236 E CA 1.081 57.474 56.400 -0.012 0.000 0.803 236 E CB -0.281 29.420 29.700 0.002 0.000 0.755 236 E HN 0.393 nan 8.360 nan 0.000 0.453 237 E N 1.012 121.164 120.200 -0.080 0.000 2.516 237 E HA -0.121 4.228 4.350 -0.001 0.000 0.199 237 E C -0.279 176.253 176.600 -0.113 0.000 1.069 237 E CA 0.269 56.619 56.400 -0.084 0.000 0.876 237 E CB -0.261 29.384 29.700 -0.092 0.000 0.843 237 E HN 0.254 nan 8.360 nan 0.000 0.530 238 N N 0.085 118.683 118.700 -0.169 0.000 2.667 238 N HA -0.187 4.552 4.740 -0.001 0.000 0.263 238 N C -1.155 174.226 175.510 -0.214 0.000 1.038 238 N CA 0.659 53.591 53.050 -0.198 0.000 0.749 238 N CB -0.878 37.597 38.487 -0.021 0.000 0.892 238 N HN 0.170 nan 8.380 nan 0.000 0.546 239 L N -1.735 119.267 121.223 -0.367 0.000 3.096 239 L HA 0.483 4.823 4.340 -0.001 0.000 0.272 239 L C 0.641 177.391 176.870 -0.200 0.000 1.311 239 L CA -0.778 53.934 54.840 -0.213 0.000 0.943 239 L CB -0.670 41.294 42.059 -0.160 0.000 1.348 239 L HN 0.052 nan 8.230 nan 0.000 0.562 240 Y N 0.008 120.315 120.300 0.010 0.000 2.145 240 Y HA -0.161 4.389 4.550 -0.001 0.000 0.286 240 Y C 1.947 177.900 175.900 0.089 0.000 1.145 240 Y CA 1.757 59.884 58.100 0.045 0.000 1.148 240 Y CB -0.442 38.071 38.460 0.088 0.000 0.981 240 Y HN 0.300 nan 8.280 nan 0.000 0.507 241 L N 0.214 121.579 121.223 0.237 0.000 1.976 241 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 241 L C 2.190 179.156 176.870 0.161 0.000 1.071 241 L CA 1.787 56.742 54.840 0.192 0.000 0.746 241 L CB -1.093 41.057 42.059 0.151 0.000 0.890 241 L HN 0.039 nan 8.230 nan 0.000 0.432 242 K N -0.280 120.182 120.400 0.102 0.000 2.103 242 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 242 K C 2.177 178.823 176.600 0.077 0.000 1.048 242 K CA 1.363 57.694 56.287 0.074 0.000 0.930 242 K CB -0.411 32.103 32.500 0.024 0.000 0.716 242 K HN 0.352 nan 8.250 nan 0.000 0.444 243 A N 1.382 124.248 122.820 0.077 0.000 1.930 243 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 243 A C 2.021 179.838 177.584 0.389 0.000 1.175 243 A CA 1.062 53.180 52.037 0.134 0.000 0.627 243 A CB -0.334 18.578 19.000 -0.147 0.000 0.815 243 A HN 0.088 nan 8.150 nan 0.000 0.443 244 I N 0.372 121.161 120.570 0.364 0.000 2.286 244 I HA -0.159 4.010 4.170 -0.001 0.000 0.248 244 I C 2.237 178.503 176.117 0.247 0.000 1.115 244 I CA 1.215 62.730 61.300 0.358 0.000 1.392 244 I CB -1.334 36.847 38.000 0.302 0.000 1.065 244 I HN 0.358 nan 8.210 nan 0.000 0.418 245 E N 0.523 120.855 120.200 0.220 0.000 2.106 245 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 245 E C 2.023 178.672 176.600 0.082 0.000 0.984 245 E CA 0.737 57.267 56.400 0.217 0.000 0.806 245 E CB -0.145 29.708 29.700 0.256 0.000 0.750 245 E HN 0.414 nan 8.360 nan 0.000 0.458 246 E N 0.753 120.944 120.200 -0.015 0.000 2.106 246 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 246 E C 1.959 178.431 176.600 -0.214 0.000 0.984 246 E CA 0.947 57.151 56.400 -0.328 0.000 0.806 246 E CB -0.157 29.033 29.700 -0.849 0.000 0.750 246 E HN 0.196 nan 8.360 nan 0.000 0.458 247 A N 0.986 123.901 122.820 0.157 0.000 1.883 247 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 247 A C 2.416 180.051 177.584 0.084 0.000 1.186 247 A CA 1.263 53.485 52.037 0.309 0.000 0.624 247 A CB -0.781 18.353 19.000 0.223 0.000 0.822 247 A HN 0.240 nan 8.150 nan 0.000 0.444 248 L N -1.276 119.908 121.223 -0.066 0.000 2.083 248 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 248 L C 2.846 179.469 176.870 -0.412 0.000 1.083 248 L CA 1.727 56.380 54.840 -0.311 0.000 0.752 248 L CB -0.400 41.343 42.059 -0.527 0.000 0.899 248 L HN 0.468 nan 8.230 nan 0.000 0.433 249 R N -1.105 119.191 120.500 -0.341 0.000 2.062 249 R HA -0.190 4.149 4.340 -0.001 0.000 0.226 249 R C 2.453 178.698 176.300 -0.091 0.000 1.125 249 R CA 1.365 57.312 56.100 -0.255 0.000 0.966 249 R CB -0.308 29.862 30.300 -0.216 0.000 0.861 249 R HN 0.185 nan 8.270 nan 0.000 0.433 250 Y N 0.527 120.733 120.300 -0.157 0.000 2.163 250 Y HA 0.033 4.582 4.550 -0.001 0.000 0.288 250 Y C 0.682 176.603 175.900 0.034 0.000 1.136 250 Y CA 1.403 59.475 58.100 -0.046 0.000 1.147 250 Y CB 0.381 38.905 38.460 0.107 0.000 0.987 250 Y HN -0.080 nan 8.280 nan 0.000 0.509 251 S N 3.127 118.924 115.700 0.161 0.000 2.222 251 S HA 0.271 4.740 4.470 -0.001 0.000 0.173 251 S C -2.744 171.879 174.600 0.038 0.000 1.466 251 S CA -1.233 57.022 58.200 0.091 0.000 1.184 251 S CB 0.454 63.748 63.200 0.158 0.000 1.168 251 S HN 0.148 nan 8.310 nan 0.000 0.475 252 P HA 0.167 nan 4.420 nan 0.000 0.268 252 P C -2.392 174.897 177.300 -0.018 0.000 1.204 252 P CA -1.042 62.025 63.100 -0.055 0.000 0.768 252 P CB 0.754 32.426 31.700 -0.048 0.000 0.842 253 P HA -0.104 nan 4.420 nan 0.000 0.215 253 P C 0.161 177.462 177.300 0.002 0.000 1.153 253 P CA 1.338 64.426 63.100 -0.020 0.000 0.853 253 P CB 0.192 31.872 31.700 -0.033 0.000 0.788 254 V N 0.059 119.968 119.914 -0.007 0.000 2.409 254 V HA 0.218 4.337 4.120 -0.001 0.000 0.291 254 V C 0.978 177.089 176.094 0.027 0.000 1.020 254 V CA -0.115 62.193 62.300 0.012 0.000 0.848 254 V CB 1.431 33.254 31.823 0.001 0.000 0.990 254 V HN -0.039 nan 8.190 nan 0.000 0.430 255 M N 4.210 123.861 119.600 0.084 0.000 2.561 255 M HA 0.195 4.674 4.480 -0.001 0.000 0.238 255 M C 0.486 176.846 176.300 0.099 0.000 1.131 255 M CA 0.453 55.854 55.300 0.168 0.000 1.046 255 M CB 0.064 32.883 32.600 0.365 0.000 1.532 255 M HN 0.787 nan 8.290 nan 0.000 0.497 256 R N -2.226 118.224 120.500 -0.083 0.000 2.728 256 R HA 0.640 4.979 4.340 -0.001 0.000 0.274 256 R C -1.316 174.844 176.300 -0.233 0.000 1.032 256 R CA -0.737 55.189 56.100 -0.290 0.000 0.866 256 R CB 0.533 30.347 30.300 -0.810 0.000 1.263 256 R HN -0.163 nan 8.270 nan 0.000 0.475 257 T N -0.465 113.935 114.554 -0.256 0.000 2.812 257 T HA 0.773 5.123 4.350 -0.001 0.000 0.294 257 T C -0.985 173.605 174.700 -0.184 0.000 1.159 257 T CA -0.740 61.259 62.100 -0.170 0.000 1.008 257 T CB 1.896 70.694 68.868 -0.117 0.000 1.289 257 T HN 0.417 nan 8.240 nan 0.000 0.514 258 V N 0.867 120.718 119.914 -0.104 0.000 2.962 258 V HA 0.793 4.912 4.120 -0.001 0.000 0.313 258 V C -0.672 175.405 176.094 -0.028 0.000 1.099 258 V CA -1.019 61.251 62.300 -0.051 0.000 0.971 258 V CB 2.160 34.006 31.823 0.039 0.000 1.028 258 V HN 0.697 nan 8.190 nan 0.000 0.430 259 R N 1.586 122.080 120.500 -0.009 0.000 2.817 259 R HA 0.628 4.967 4.340 -0.001 0.000 0.268 259 R C -1.311 174.966 176.300 -0.038 0.000 1.027 259 R CA -1.001 55.097 56.100 -0.003 0.000 0.928 259 R CB 2.591 32.907 30.300 0.027 0.000 1.228 259 R HN 0.762 nan 8.270 nan 0.000 0.469 260 K N 0.617 120.958 120.400 -0.098 0.000 2.443 260 K HA 0.278 4.598 4.320 -0.001 0.000 0.252 260 K C -0.817 175.695 176.600 -0.146 0.000 0.933 260 K CA -0.391 55.733 56.287 -0.271 0.000 0.792 260 K CB 1.608 33.779 32.500 -0.548 0.000 1.185 260 K HN 0.701 nan 8.250 nan 0.000 0.425 261 T N 0.922 115.385 114.554 -0.151 0.000 2.851 261 T HA 0.212 4.562 4.350 -0.001 0.000 0.298 261 T C 0.499 175.069 174.700 -0.217 0.000 0.977 261 T CA -0.378 61.576 62.100 -0.244 0.000 1.126 261 T CB 1.050 69.748 68.868 -0.283 0.000 0.916 261 T HN 0.652 nan 8.240 nan 0.000 0.529 262 K N 1.189 121.452 120.400 -0.228 0.000 2.455 262 K HA 0.229 4.549 4.320 -0.001 0.000 0.206 262 K C 0.177 176.677 176.600 -0.168 0.000 1.027 262 K CA -0.093 56.094 56.287 -0.167 0.000 1.113 262 K CB 0.372 32.787 32.500 -0.141 0.000 0.850 262 K HN 0.835 nan 8.250 nan 0.000 0.503 263 E N 0.666 120.738 120.200 -0.214 0.000 2.400 263 E HA 0.076 4.425 4.350 -0.001 0.000 0.285 263 E C -1.542 174.921 176.600 -0.229 0.000 1.005 263 E CA -0.702 55.580 56.400 -0.197 0.000 0.816 263 E CB 1.480 31.056 29.700 -0.206 0.000 1.220 263 E HN 0.021 nan 8.360 nan 0.000 0.426 264 R N 2.867 123.262 120.500 -0.174 0.000 2.446 264 R HA 0.214 4.554 4.340 -0.001 0.000 0.314 264 R C -0.388 175.787 176.300 -0.209 0.000 1.003 264 R CA 0.107 56.104 56.100 -0.172 0.000 1.018 264 R CB -0.015 30.214 30.300 -0.117 0.000 0.945 264 R HN 0.291 nan 8.270 nan 0.000 0.419 265 V N 1.027 120.785 119.914 -0.260 0.000 2.962 265 V HA 0.571 4.691 4.120 -0.001 0.000 0.313 265 V C -1.008 174.951 176.094 -0.225 0.000 1.099 265 V CA -1.281 60.863 62.300 -0.260 0.000 0.971 265 V CB 2.119 33.714 31.823 -0.380 0.000 1.028 265 V HN 0.642 nan 8.190 nan 0.000 0.430 266 K N 2.676 122.974 120.400 -0.170 0.000 2.213 266 K HA 0.689 5.008 4.320 -0.001 0.000 0.270 266 K C -1.090 175.417 176.600 -0.156 0.000 1.002 266 K CA -0.469 55.724 56.287 -0.156 0.000 0.868 266 K CB 1.736 34.175 32.500 -0.102 0.000 1.093 266 K HN 0.638 nan 8.250 nan 0.000 0.454 267 L N 2.955 124.038 121.223 -0.233 0.000 2.335 267 L HA 0.327 4.666 4.340 -0.001 0.000 0.268 267 L C 0.817 177.411 176.870 -0.461 0.000 1.037 267 L CA 0.555 55.204 54.840 -0.319 0.000 0.895 267 L CB 0.559 42.385 42.059 -0.389 0.000 1.266 267 L HN 0.907 nan 8.230 nan 0.000 0.439 268 G N 2.471 111.093 108.800 -0.297 0.000 2.243 268 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.276 268 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.276 268 G C 0.596 175.460 174.900 -0.060 0.000 0.997 268 G CA 1.183 46.204 45.100 -0.132 0.000 0.693 268 G HN 0.697 nan 8.290 nan 0.000 0.529 269 D N -2.985 117.355 120.400 -0.100 0.000 1.752 269 D HA -0.031 4.609 4.640 -0.001 0.000 0.182 269 D C 0.644 176.927 176.300 -0.027 0.000 1.459 269 D CA 0.397 54.384 54.000 -0.021 0.000 0.633 269 D CB -0.733 40.084 40.800 0.028 0.000 3.220 269 D HN 0.179 nan 8.370 nan 0.000 0.194 270 Q N 0.464 120.245 119.800 -0.031 0.000 2.584 270 Q HA 0.402 4.741 4.340 -0.001 0.000 0.218 270 Q C 0.103 176.024 176.000 -0.131 0.000 1.079 270 Q CA 0.608 56.416 55.803 0.009 0.000 1.008 270 Q CB 0.338 29.158 28.738 0.137 0.000 1.267 270 Q HN 0.473 nan 8.270 nan 0.000 0.586 271 T N -2.319 112.161 114.554 -0.124 0.000 2.949 271 T HA 0.644 4.993 4.350 -0.001 0.000 0.300 271 T C -0.141 174.389 174.700 -0.284 0.000 0.988 271 T CA -0.705 61.277 62.100 -0.198 0.000 0.993 271 T CB 0.035 68.846 68.868 -0.095 0.000 0.984 271 T HN 0.383 nan 8.240 nan 0.000 0.442 272 I N 3.224 123.480 120.570 -0.522 0.000 2.395 272 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 272 I C 0.710 176.660 176.117 -0.278 0.000 1.023 272 I CA -0.899 60.026 61.300 -0.625 0.000 1.350 272 I CB 0.864 38.288 38.000 -0.961 0.000 1.409 272 I HN 0.549 nan 8.210 nan 0.000 0.507 273 E N 4.863 124.994 120.200 -0.116 0.000 2.392 273 E HA 0.080 4.429 4.350 -0.001 0.000 0.256 273 E C -0.198 176.347 176.600 -0.091 0.000 1.145 273 E CA -0.290 56.067 56.400 -0.071 0.000 0.929 273 E CB 0.625 30.325 29.700 -0.000 0.000 0.998 273 E HN 0.502 nan 8.360 nan 0.000 0.442 274 E N -0.327 119.822 120.200 -0.084 0.000 2.360 274 E HA 0.209 4.559 4.350 -0.001 0.000 0.269 274 E C 0.631 177.200 176.600 -0.051 0.000 1.022 274 E CA 0.685 57.028 56.400 -0.095 0.000 0.887 274 E CB 0.196 29.846 29.700 -0.085 0.000 0.990 274 E HN 0.626 nan 8.360 nan 0.000 0.426 275 G N 3.997 112.756 108.800 -0.069 0.000 2.345 275 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 275 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 275 G C 0.034 174.933 174.900 -0.001 0.000 1.058 275 G CA 0.026 45.108 45.100 -0.030 0.000 0.632 275 G HN 0.591 nan 8.290 nan 0.000 0.508 276 E N 0.381 120.614 120.200 0.055 0.000 2.436 276 E HA 0.329 4.678 4.350 -0.001 0.000 0.262 276 E C -0.338 176.340 176.600 0.131 0.000 1.063 276 E CA 0.174 56.690 56.400 0.193 0.000 0.944 276 E CB 0.298 30.159 29.700 0.268 0.000 0.950 276 E HN 0.415 nan 8.360 nan 0.000 0.444 277 Y N -0.353 120.059 120.300 0.188 0.000 2.352 277 Y HA 0.285 4.835 4.550 -0.001 0.000 0.326 277 Y C 0.295 176.320 175.900 0.209 0.000 1.166 277 Y CA -0.635 57.559 58.100 0.155 0.000 1.182 277 Y CB 1.441 39.970 38.460 0.116 0.000 1.216 277 Y HN 0.048 nan 8.280 nan 0.000 0.474 278 V N 3.973 124.027 119.914 0.233 0.000 2.483 278 V HA 0.434 4.553 4.120 -0.001 0.000 0.297 278 V C -0.523 175.594 176.094 0.037 0.000 1.027 278 V CA -1.156 61.240 62.300 0.160 0.000 0.855 278 V CB 1.574 33.422 31.823 0.040 0.000 0.995 278 V HN 0.652 nan 8.190 nan 0.000 0.424 279 R N 4.002 124.500 120.500 -0.002 0.000 2.207 279 R HA 0.639 4.978 4.340 -0.001 0.000 0.334 279 R C -1.313 174.769 176.300 -0.364 0.000 1.013 279 R CA -0.320 55.651 56.100 -0.216 0.000 0.858 279 R CB 1.391 31.533 30.300 -0.264 0.000 1.094 279 R HN 0.528 nan 8.270 nan 0.000 0.457 280 V N 6.073 125.754 119.914 -0.389 0.000 2.333 280 V HA 0.197 4.316 4.120 -0.001 0.000 0.274 280 V C -0.580 175.261 176.094 -0.422 0.000 1.028 280 V CA -0.592 61.496 62.300 -0.353 0.000 0.851 280 V CB 0.816 32.485 31.823 -0.257 0.000 1.000 280 V HN 0.784 nan 8.190 nan 0.000 0.456 281 W N 5.483 126.562 121.300 -0.369 0.000 2.430 281 W HA 0.392 5.051 4.660 -0.002 0.000 0.380 281 W C 1.271 177.579 176.519 -0.351 0.000 1.045 281 W CA -0.377 56.719 57.345 -0.415 0.000 1.547 281 W CB 0.271 29.299 29.460 -0.719 0.000 1.554 281 W HN 0.558 nan 8.180 nan 0.000 0.378 282 I N 2.503 123.046 120.570 -0.045 0.000 2.163 282 I HA -0.380 3.789 4.170 -0.001 0.000 0.243 282 I C 2.506 178.613 176.117 -0.018 0.000 1.085 282 I CA 1.702 62.983 61.300 -0.032 0.000 1.347 282 I CB -0.462 37.526 38.000 -0.019 0.000 1.044 282 I HN 0.555 nan 8.210 nan 0.000 0.408 283 A N -0.496 122.328 122.820 0.006 0.000 1.986 283 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 283 A C 2.456 179.980 177.584 -0.101 0.000 1.171 283 A CA 2.390 54.443 52.037 0.027 0.000 0.640 283 A CB -0.744 18.346 19.000 0.151 0.000 0.811 283 A HN 0.441 nan 8.150 nan 0.000 0.451 284 S N -0.666 114.751 115.700 -0.472 0.000 2.335 284 S HA 0.043 4.512 4.470 -0.001 0.000 0.217 284 S C 2.262 176.814 174.600 -0.081 0.000 1.032 284 S CA 1.400 59.287 58.200 -0.521 0.000 0.985 284 S CB -0.561 62.129 63.200 -0.850 0.000 0.896 284 S HN 0.886 nan 8.310 nan 0.000 0.445 285 A N 1.836 124.643 122.820 -0.021 0.000 1.986 285 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 285 A C 1.829 179.603 177.584 0.317 0.000 1.171 285 A CA 2.121 54.257 52.037 0.166 0.000 0.640 285 A CB -1.042 17.998 19.000 0.067 0.000 0.811 285 A HN 0.622 nan 8.150 nan 0.000 0.451 286 N N -0.424 118.348 118.700 0.120 0.000 2.453 286 N HA -0.067 4.672 4.740 -0.001 0.000 0.183 286 N C 1.200 176.509 175.510 -0.334 0.000 1.041 286 N CA 0.860 53.839 53.050 -0.118 0.000 0.900 286 N CB -0.068 38.347 38.487 -0.121 0.000 0.961 286 N HN 0.530 nan 8.380 nan 0.000 0.443 287 R N -0.123 120.373 120.500 -0.007 0.000 2.543 287 R HA 0.128 4.467 4.340 -0.001 0.000 0.323 287 R C -0.412 175.991 176.300 0.172 0.000 1.002 287 R CA -0.280 55.850 56.100 0.051 0.000 1.106 287 R CB 0.061 30.445 30.300 0.140 0.000 1.280 287 R HN 0.089 nan 8.270 nan 0.000 0.549 288 D N 2.558 123.116 120.400 0.263 0.000 2.479 288 D HA -0.065 4.575 4.640 -0.001 0.000 0.257 288 D C 0.372 176.798 176.300 0.209 0.000 1.230 288 D CA 0.418 54.563 54.000 0.241 0.000 0.912 288 D CB 0.925 41.905 40.800 0.299 0.000 1.130 288 D HN 0.110 nan 8.370 nan 0.000 0.515 289 E N 2.991 123.264 120.200 0.122 0.000 2.171 289 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 289 E C 1.525 178.150 176.600 0.041 0.000 0.997 289 E CA 1.201 57.643 56.400 0.070 0.000 0.810 289 E CB 0.081 29.800 29.700 0.032 0.000 0.738 289 E HN 0.642 nan 8.360 nan 0.000 0.467 290 E N -0.009 120.205 120.200 0.024 0.000 2.152 290 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 290 E C 1.860 178.394 176.600 -0.110 0.000 0.983 290 E CA 1.058 57.443 56.400 -0.025 0.000 0.818 290 E CB 0.227 29.912 29.700 -0.025 0.000 0.758 290 E HN 0.163 nan 8.360 nan 0.000 0.467 291 V N 0.083 119.875 119.914 -0.204 0.000 2.795 291 V HA -0.011 4.108 4.120 -0.001 0.000 0.243 291 V C 0.422 176.159 176.094 -0.595 0.000 1.069 291 V CA 0.711 62.685 62.300 -0.543 0.000 1.089 291 V CB 0.031 31.194 31.823 -1.099 0.000 0.756 291 V HN 0.045 nan 8.190 nan 0.000 0.471 292 F N 0.842 120.729 119.950 -0.105 0.000 2.308 292 F HA 0.420 4.947 4.527 -0.000 0.000 0.370 292 F C 0.477 176.277 175.800 0.000 0.000 1.100 292 F CA -0.714 57.261 58.000 -0.042 0.000 1.108 292 F CB 0.110 39.096 39.000 -0.025 0.000 1.293 292 F HN 0.056 nan 8.300 nan 0.000 0.478 293 H N 5.009 124.116 119.070 0.061 0.000 2.886 293 H HA -0.013 4.543 4.556 -0.001 0.000 0.329 293 H C 0.079 175.439 175.328 0.054 0.000 1.044 293 H CA 0.910 56.979 56.048 0.034 0.000 1.456 293 H CB 0.609 30.367 29.762 -0.006 0.000 1.464 293 H HN 0.708 nan 8.280 nan 0.000 0.573 294 D N 3.206 123.445 120.400 -0.268 0.000 2.746 294 D HA -0.131 4.508 4.640 -0.001 0.000 0.236 294 D C 1.334 177.628 176.300 -0.010 0.000 1.129 294 D CA 0.927 54.852 54.000 -0.125 0.000 0.691 294 D CB -1.403 39.371 40.800 -0.044 0.000 1.077 294 D HN 0.918 nan 8.370 nan 0.000 0.432 295 G N 0.217 109.037 108.800 0.034 0.000 2.535 295 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 295 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 295 G C 1.270 176.215 174.900 0.076 0.000 1.122 295 G CA 0.403 45.550 45.100 0.079 0.000 0.769 295 G HN 0.254 nan 8.290 nan 0.000 0.549 296 E N 0.089 120.331 120.200 0.069 0.000 2.479 296 E HA 0.104 4.454 4.350 -0.001 0.000 0.193 296 E C 0.543 177.230 176.600 0.146 0.000 1.049 296 E CA 0.260 56.737 56.400 0.128 0.000 0.870 296 E CB 0.426 30.175 29.700 0.083 0.000 0.944 296 E HN 0.402 nan 8.360 nan 0.000 0.492 297 K N 0.394 120.797 120.400 0.005 0.000 2.123 297 K HA 0.302 4.621 4.320 -0.001 0.000 0.259 297 K C -0.602 175.800 176.600 -0.331 0.000 0.960 297 K CA -0.753 55.445 56.287 -0.149 0.000 0.872 297 K CB 1.428 33.854 32.500 -0.123 0.000 1.079 297 K HN -0.134 nan 8.250 nan 0.000 0.440 298 F N 4.000 123.470 119.950 -0.800 0.000 2.368 298 F HA 0.304 4.831 4.527 -0.001 0.000 0.362 298 F C -0.429 175.075 175.800 -0.493 0.000 1.137 298 F CA -0.507 56.973 58.000 -0.865 0.000 1.161 298 F CB 0.211 38.409 39.000 -1.338 0.000 1.265 298 F HN 0.324 nan 8.300 nan 0.000 0.530 299 I N 9.523 129.858 120.570 -0.391 0.000 2.337 299 I HA 0.222 4.391 4.170 -0.001 0.000 0.285 299 I C -1.423 174.568 176.117 -0.210 0.000 1.041 299 I CA -1.853 59.327 61.300 -0.200 0.000 1.199 299 I CB 1.368 39.287 38.000 -0.134 0.000 1.370 299 I HN 0.449 nan 8.210 nan 0.000 0.470 300 P HA -0.143 nan 4.420 nan 0.000 0.223 300 P C 0.350 177.608 177.300 -0.071 0.000 1.144 300 P CA 1.314 64.387 63.100 -0.045 0.000 0.783 300 P CB 0.359 32.051 31.700 -0.013 0.000 0.771 301 D N -0.206 120.153 120.400 -0.067 0.000 2.146 301 D HA -0.065 4.574 4.640 -0.001 0.000 0.209 301 D C 0.877 177.156 176.300 -0.035 0.000 0.973 301 D CA 0.234 54.205 54.000 -0.048 0.000 0.860 301 D CB -0.899 39.876 40.800 -0.041 0.000 1.015 301 D HN -0.058 nan 8.370 nan 0.000 0.465 302 R N 1.663 122.139 120.500 -0.040 0.000 3.701 302 R HA -0.253 4.086 4.340 -0.001 0.000 0.137 302 R C 0.273 176.581 176.300 0.014 0.000 0.381 302 R CA 0.424 56.518 56.100 -0.010 0.000 0.700 302 R CB -1.107 29.176 30.300 -0.028 0.000 1.380 302 R HN 0.353 nan 8.270 nan 0.000 0.416 303 N N 3.212 121.918 118.700 0.011 0.000 2.124 303 N HA 0.037 4.777 4.740 -0.001 0.000 0.189 303 N C -1.397 174.131 175.510 0.030 0.000 1.050 303 N CA 0.072 53.133 53.050 0.018 0.000 0.848 303 N CB -0.052 38.438 38.487 0.005 0.000 1.027 303 N HN 0.450 nan 8.380 nan 0.000 0.435 304 P HA 0.084 nan 4.420 nan 0.000 0.274 304 P C -1.530 175.797 177.300 0.045 0.000 1.291 304 P CA 0.362 63.467 63.100 0.008 0.000 0.815 304 P CB 0.287 31.969 31.700 -0.031 0.000 0.897 305 N N 4.859 123.619 118.700 0.099 0.000 2.918 305 N HA 0.159 4.898 4.740 -0.001 0.000 0.270 305 N C -2.161 173.489 175.510 0.234 0.000 1.536 305 N CA -1.926 51.264 53.050 0.233 0.000 0.877 305 N CB 0.763 39.379 38.487 0.215 0.000 1.190 305 N HN 0.248 nan 8.380 nan 0.000 0.492 306 P HA 0.051 nan 4.420 nan 0.000 0.225 306 P C 0.026 177.580 177.300 0.423 0.000 1.768 306 P CA -0.105 63.093 63.100 0.165 0.000 0.943 306 P CB -0.885 30.849 31.700 0.057 0.000 1.936 307 H N 0.083 119.426 119.070 0.456 0.000 2.603 307 H HA 0.216 4.772 4.556 -0.001 0.000 0.370 307 H C -0.058 175.439 175.328 0.281 0.000 1.225 307 H CA -0.689 55.587 56.048 0.380 0.000 1.410 307 H CB 1.237 31.070 29.762 0.118 0.000 1.495 307 H HN 0.116 nan 8.280 nan 0.000 0.602 308 L N 1.871 123.357 121.223 0.438 0.000 2.872 308 L HA 0.100 4.439 4.340 -0.001 0.000 0.245 308 L C 1.553 178.567 176.870 0.240 0.000 1.211 308 L CA -0.189 54.809 54.840 0.265 0.000 1.013 308 L CB 0.351 42.464 42.059 0.090 0.000 1.326 308 L HN 0.582 nan 8.230 nan 0.000 0.525 309 S N 0.049 115.951 115.700 0.337 0.000 2.447 309 S HA -0.020 4.449 4.470 -0.001 0.000 0.233 309 S C 1.287 175.834 174.600 -0.088 0.000 1.006 309 S CA 1.250 59.425 58.200 -0.042 0.000 0.957 309 S CB -0.108 62.832 63.200 -0.433 0.000 0.773 309 S HN 0.376 nan 8.310 nan 0.000 0.507 310 F N 1.022 121.102 119.950 0.218 0.000 2.695 310 F HA 0.408 4.934 4.527 -0.001 0.000 0.303 310 F C 1.503 177.356 175.800 0.088 0.000 1.091 310 F CA 0.182 58.264 58.000 0.138 0.000 1.300 310 F CB 0.032 39.126 39.000 0.156 0.000 1.071 310 F HN 0.261 nan 8.300 nan 0.000 0.578 311 G N 0.255 109.194 108.800 0.232 0.000 2.526 311 G HA2 0.164 4.123 3.960 -0.001 0.000 0.250 311 G HA3 0.164 4.123 3.960 -0.001 0.000 0.250 311 G C -0.707 174.267 174.900 0.123 0.000 1.289 311 G CA -0.422 44.761 45.100 0.139 0.000 0.947 311 G HN 0.541 nan 8.290 nan 0.000 0.517 312 S N -0.638 115.113 115.700 0.085 0.000 2.586 312 S HA 0.803 5.273 4.470 -0.001 0.000 0.296 312 S C 0.315 174.955 174.600 0.067 0.000 1.120 312 S CA 1.238 59.477 58.200 0.065 0.000 0.927 312 S CB 0.734 63.949 63.200 0.025 0.000 1.114 312 S HN 3.145 nan 8.310 nan 0.000 0.453 313 G N 3.680 112.522 108.800 0.070 0.000 2.384 313 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.204 313 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.204 313 G C 0.728 175.659 174.900 0.052 0.000 1.237 313 G CA -0.173 44.975 45.100 0.081 0.000 1.060 313 G HN 1.778 nan 8.290 nan 0.000 0.514 314 I N -2.326 118.246 120.570 0.003 0.000 2.567 314 I HA 0.017 4.186 4.170 -0.001 0.000 0.257 314 I C 1.576 177.597 176.117 -0.160 0.000 1.184 314 I CA 1.861 63.091 61.300 -0.117 0.000 1.451 314 I CB -0.303 37.488 38.000 -0.348 0.000 1.089 314 I HN 0.440 nan 8.210 nan 0.000 0.441 315 H N 1.409 120.439 119.070 -0.067 0.000 2.529 315 H HA 0.328 4.884 4.556 -0.001 0.000 0.277 315 H C 0.574 175.909 175.328 0.012 0.000 1.004 315 H CA -0.562 55.447 56.048 -0.066 0.000 1.167 315 H CB 0.188 29.871 29.762 -0.133 0.000 1.445 315 H HN 0.294 nan 8.280 nan 0.000 0.554 316 L N 1.573 122.868 121.223 0.120 0.000 2.615 316 L HA -0.098 4.241 4.340 -0.001 0.000 0.284 316 L C 0.483 177.399 176.870 0.077 0.000 1.237 316 L CA 0.139 55.040 54.840 0.103 0.000 0.905 316 L CB 0.092 42.193 42.059 0.070 0.000 1.149 316 L HN 0.258 nan 8.230 nan 0.000 0.499 317 C N 6.405 125.764 119.300 0.098 0.000 1.849 317 C HA -0.117 4.342 4.460 -0.001 0.000 0.424 317 C C 1.908 176.857 174.990 -0.069 0.000 1.528 317 C CA 0.296 59.341 59.018 0.045 0.000 1.490 317 C CB -1.633 26.204 27.740 0.162 0.000 2.760 317 C HN 0.961 nan 8.230 nan 0.000 0.603 318 L N 5.961 127.127 121.223 -0.096 0.000 2.187 318 L HA 0.119 4.459 4.340 -0.001 0.000 0.213 318 L C 2.042 178.757 176.870 -0.258 0.000 1.100 318 L CA 2.443 57.178 54.840 -0.175 0.000 0.765 318 L CB -0.420 41.485 42.059 -0.256 0.000 0.904 318 L HN 0.863 nan 8.230 nan 0.000 0.437 319 G N -2.375 106.283 108.800 -0.237 0.000 3.605 319 G HA2 0.317 4.276 3.960 -0.001 0.000 0.277 319 G HA3 0.317 4.276 3.960 -0.001 0.000 0.277 319 G C 1.337 176.163 174.900 -0.123 0.000 1.093 319 G CA 0.346 45.348 45.100 -0.163 0.000 0.821 319 G HN 0.500 nan 8.290 nan 0.000 0.532 320 A N 2.047 124.669 122.820 -0.330 0.000 1.883 320 A HA 0.026 4.345 4.320 -0.001 0.000 0.217 320 A C 0.600 177.951 177.584 -0.388 0.000 1.186 320 A CA 1.685 53.227 52.037 -0.824 0.000 0.624 320 A CB -0.943 17.396 19.000 -1.102 0.000 0.822 320 A HN 0.339 nan 8.150 nan 0.000 0.444 321 P HA -0.150 nan 4.420 nan 0.000 0.215 321 P C 1.674 179.005 177.300 0.051 0.000 1.157 321 P CA 0.969 64.055 63.100 -0.024 0.000 0.868 321 P CB -0.076 31.643 31.700 0.032 0.000 0.788 322 L N -0.432 120.854 121.223 0.106 0.000 2.056 322 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 322 L C 2.208 179.166 176.870 0.147 0.000 1.078 322 L CA 1.948 56.881 54.840 0.155 0.000 0.749 322 L CB -1.608 40.603 42.059 0.254 0.000 0.901 322 L HN -0.130 nan 8.230 nan 0.000 0.433 323 A N -0.352 122.558 122.820 0.151 0.000 1.883 323 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 323 A C 2.437 180.153 177.584 0.221 0.000 1.186 323 A CA 1.891 54.057 52.037 0.216 0.000 0.624 323 A CB -0.555 18.656 19.000 0.353 0.000 0.822 323 A HN 0.497 nan 8.150 nan 0.000 0.444 324 R N -0.905 119.720 120.500 0.209 0.000 2.081 324 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 324 R C 2.205 178.600 176.300 0.159 0.000 1.131 324 R CA 1.347 57.573 56.100 0.209 0.000 0.960 324 R CB -0.497 29.910 30.300 0.178 0.000 0.856 324 R HN 0.543 nan 8.270 nan 0.000 0.436 325 L N 1.006 122.306 121.223 0.127 0.000 1.994 325 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 325 L C 2.153 179.083 176.870 0.100 0.000 1.071 325 L CA 1.659 56.562 54.840 0.105 0.000 0.745 325 L CB -0.245 41.870 42.059 0.093 0.000 0.892 325 L HN 0.276 nan 8.230 nan 0.000 0.431 326 E N -0.308 119.955 120.200 0.106 0.000 2.038 326 E HA -0.274 4.075 4.350 -0.001 0.000 0.195 326 E C 2.138 178.795 176.600 0.095 0.000 1.000 326 E CA 1.319 57.773 56.400 0.090 0.000 0.803 326 E CB -0.228 29.531 29.700 0.098 0.000 0.750 326 E HN 0.592 nan 8.360 nan 0.000 0.448 327 A N 1.462 124.356 122.820 0.123 0.000 1.883 327 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 327 A C 2.118 179.788 177.584 0.144 0.000 1.186 327 A CA 1.737 53.853 52.037 0.131 0.000 0.624 327 A CB -0.526 18.568 19.000 0.157 0.000 0.822 327 A HN 0.093 nan 8.150 nan 0.000 0.444 328 R N -0.493 120.093 120.500 0.144 0.000 2.073 328 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 328 R C 2.040 178.365 176.300 0.042 0.000 1.134 328 R CA 1.750 57.926 56.100 0.126 0.000 0.952 328 R CB -0.370 30.006 30.300 0.127 0.000 0.850 328 R HN 0.580 nan 8.270 nan 0.000 0.433 329 I N 0.521 121.114 120.570 0.038 0.000 2.252 329 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 329 I C 2.580 178.714 176.117 0.027 0.000 1.102 329 I CA 1.167 62.469 61.300 0.005 0.000 1.385 329 I CB -0.413 37.593 38.000 0.012 0.000 1.064 329 I HN 0.285 nan 8.210 nan 0.000 0.414 330 A N 1.338 124.197 122.820 0.064 0.000 1.865 330 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 330 A C 2.242 179.930 177.584 0.173 0.000 1.191 330 A CA 1.599 53.694 52.037 0.097 0.000 0.623 330 A CB -0.685 18.361 19.000 0.078 0.000 0.826 330 A HN 0.310 nan 8.150 nan 0.000 0.444 331 I N -0.058 120.629 120.570 0.196 0.000 2.286 331 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 331 I C 2.355 178.638 176.117 0.278 0.000 1.115 331 I CA 1.404 62.921 61.300 0.363 0.000 1.392 331 I CB -1.582 36.681 38.000 0.437 0.000 1.065 331 I HN 0.487 nan 8.210 nan 0.000 0.418 332 E N 0.629 120.787 120.200 -0.070 0.000 2.012 332 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 332 E C 2.063 178.625 176.600 -0.065 0.000 1.007 332 E CA 1.277 57.462 56.400 -0.359 0.000 0.816 332 E CB -0.004 29.444 29.700 -0.420 0.000 0.762 332 E HN 0.404 nan 8.360 nan 0.000 0.451 333 E N 0.398 120.589 120.200 -0.015 0.000 2.058 333 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 333 E C 1.948 178.547 176.600 -0.001 0.000 0.997 333 E CA 0.827 57.219 56.400 -0.014 0.000 0.801 333 E CB -0.497 29.203 29.700 0.001 0.000 0.746 333 E HN 0.240 nan 8.360 nan 0.000 0.450 334 F N 2.206 122.156 119.950 -0.001 0.000 2.161 334 F HA -0.240 4.286 4.527 -0.001 0.000 0.300 334 F C 2.581 178.357 175.800 -0.040 0.000 1.089 334 F CA 1.930 59.955 58.000 0.041 0.000 1.282 334 F CB -0.148 38.957 39.000 0.175 0.000 1.010 334 F HN 0.027 nan 8.300 nan 0.000 0.485 335 S N -0.848 114.932 115.700 0.133 0.000 2.446 335 S HA -0.058 4.411 4.470 -0.001 0.000 0.225 335 S C 1.744 176.308 174.600 -0.061 0.000 1.016 335 S CA 0.402 58.620 58.200 0.030 0.000 0.943 335 S CB -0.509 63.000 63.200 0.514 0.000 0.786 335 S HN 0.429 nan 8.310 nan 0.000 0.508 336 K N 0.674 121.032 120.400 -0.071 0.000 2.525 336 K HA 0.166 4.485 4.320 -0.001 0.000 0.192 336 K C 2.020 178.467 176.600 -0.254 0.000 1.029 336 K CA 0.281 56.507 56.287 -0.101 0.000 1.029 336 K CB 0.009 32.470 32.500 -0.065 0.000 0.814 336 K HN 0.376 nan 8.250 nan 0.000 0.503 337 R N -0.735 119.461 120.500 -0.506 0.000 2.446 337 R HA 0.143 4.482 4.340 -0.001 0.000 0.254 337 R C 0.665 176.351 176.300 -1.023 0.000 0.918 337 R CA 0.126 55.745 56.100 -0.801 0.000 1.069 337 R CB 0.556 30.208 30.300 -1.079 0.000 1.194 337 R HN 0.065 nan 8.270 nan 0.000 0.534 338 F N -0.984 118.771 119.950 -0.326 0.000 2.747 338 F HA 0.348 4.875 4.527 -0.001 0.000 0.305 338 F C 1.000 176.680 175.800 -0.201 0.000 1.065 338 F CA -0.685 57.124 58.000 -0.318 0.000 1.230 338 F CB 0.436 39.112 39.000 -0.540 0.000 1.027 338 F HN -0.208 nan 8.300 nan 0.000 0.607 339 R N 1.463 121.924 120.500 -0.065 0.000 3.782 339 R HA -0.271 4.068 4.340 -0.001 0.000 0.276 339 R C -0.793 175.549 176.300 0.070 0.000 1.178 339 R CA 1.399 57.495 56.100 -0.007 0.000 0.783 339 R CB -2.068 28.237 30.300 0.009 0.000 1.146 339 R HN 0.542 nan 8.270 nan 0.000 0.507 340 H N -1.170 117.841 119.070 -0.099 0.000 3.143 340 H HA 0.296 4.851 4.556 -0.001 0.000 0.303 340 H C -1.848 173.396 175.328 -0.141 0.000 1.109 340 H CA -0.402 55.594 56.048 -0.087 0.000 1.494 340 H CB 0.797 30.532 29.762 -0.045 0.000 2.132 340 H HN 0.160 nan 8.280 nan 0.000 0.433 341 I N 4.136 124.325 120.570 -0.635 0.000 2.656 341 I HA 0.336 4.505 4.170 -0.001 0.000 0.292 341 I C -1.409 174.456 176.117 -0.420 0.000 1.144 341 I CA -0.451 60.584 61.300 -0.442 0.000 1.038 341 I CB 2.047 39.872 38.000 -0.292 0.000 1.244 341 I HN 0.698 nan 8.210 nan 0.000 0.420 342 E N 8.147 128.185 120.200 -0.271 0.000 2.244 342 E HA 0.401 4.750 4.350 -0.001 0.000 0.260 342 E C -1.400 175.145 176.600 -0.091 0.000 0.884 342 E CA -0.681 55.623 56.400 -0.159 0.000 0.777 342 E CB 1.597 31.243 29.700 -0.091 0.000 1.197 342 E HN 0.593 nan 8.360 nan 0.000 0.416 343 I N 6.745 127.270 120.570 -0.075 0.000 2.421 343 I HA -0.001 4.168 4.170 -0.001 0.000 0.291 343 I C 1.145 177.226 176.117 -0.059 0.000 1.089 343 I CA 0.087 61.343 61.300 -0.073 0.000 1.354 343 I CB 0.630 38.577 38.000 -0.088 0.000 1.413 343 I HN 0.705 nan 8.210 nan 0.000 0.513 344 L N 4.570 125.760 121.223 -0.055 0.000 2.202 344 L HA 0.143 4.482 4.340 -0.001 0.000 0.205 344 L C 0.259 177.107 176.870 -0.036 0.000 1.083 344 L CA 0.878 55.694 54.840 -0.040 0.000 0.790 344 L CB -0.052 41.986 42.059 -0.035 0.000 0.942 344 L HN 0.628 nan 8.230 nan 0.000 0.452 345 D N -1.063 119.310 120.400 -0.044 0.000 2.745 345 D HA 0.293 4.932 4.640 -0.001 0.000 0.221 345 D C -1.054 175.222 176.300 -0.040 0.000 1.237 345 D CA -0.215 53.766 54.000 -0.032 0.000 0.781 345 D CB 1.710 42.498 40.800 -0.019 0.000 1.575 345 D HN 0.008 nan 8.370 nan 0.000 0.482 346 T N -0.175 114.370 114.554 -0.015 0.000 2.916 346 T HA 0.709 5.058 4.350 -0.001 0.000 0.305 346 T C -0.995 173.775 174.700 0.117 0.000 1.119 346 T CA -0.884 61.224 62.100 0.014 0.000 1.008 346 T CB 1.899 70.721 68.868 -0.077 0.000 1.129 346 T HN 0.287 nan 8.240 nan 0.000 0.480 347 E N 1.730 122.050 120.200 0.200 0.000 2.255 347 E HA 0.297 4.647 4.350 -0.001 0.000 0.256 347 E C -0.479 176.225 176.600 0.174 0.000 0.887 347 E CA -0.865 55.624 56.400 0.149 0.000 0.782 347 E CB 0.943 30.689 29.700 0.077 0.000 1.214 347 E HN 0.442 nan 8.360 nan 0.000 0.417 348 K N 1.399 121.823 120.400 0.040 0.000 2.230 348 K HA 0.161 4.481 4.320 -0.001 0.000 0.253 348 K C -0.066 176.440 176.600 -0.156 0.000 1.008 348 K CA -0.250 55.885 56.287 -0.253 0.000 0.910 348 K CB 1.013 33.363 32.500 -0.250 0.000 0.994 348 K HN 0.305 nan 8.250 nan 0.000 0.495 349 V N 3.713 123.500 119.914 -0.212 0.000 2.614 349 V HA -0.004 4.115 4.120 -0.001 0.000 0.291 349 V C -1.267 174.775 176.094 -0.086 0.000 1.049 349 V CA -1.085 61.150 62.300 -0.109 0.000 1.038 349 V CB 0.917 32.680 31.823 -0.100 0.000 0.980 349 V HN 0.679 nan 8.190 nan 0.000 0.481 350 P HA -0.151 nan 4.420 nan 0.000 0.212 350 P C 0.678 177.958 177.300 -0.033 0.000 1.178 350 P CA 0.783 63.859 63.100 -0.040 0.000 0.915 350 P CB -0.095 31.587 31.700 -0.029 0.000 0.788 351 N N 1.002 119.687 118.700 -0.025 0.000 2.131 351 N HA -0.142 4.597 4.740 -0.001 0.000 0.276 351 N C 0.648 176.160 175.510 0.005 0.000 1.295 351 N CA 0.609 53.654 53.050 -0.008 0.000 0.818 351 N CB 0.199 38.683 38.487 -0.004 0.000 1.049 351 N HN 0.361 nan 8.380 nan 0.000 0.484 352 E N 1.458 121.675 120.200 0.028 0.000 2.368 352 E HA 0.041 4.391 4.350 -0.001 0.000 0.188 352 E C 0.863 177.542 176.600 0.132 0.000 1.061 352 E CA -0.055 56.376 56.400 0.053 0.000 0.933 352 E CB -0.050 29.672 29.700 0.036 0.000 1.091 352 E HN 0.403 nan 8.360 nan 0.000 0.458 353 V N -2.368 117.622 119.914 0.126 0.000 3.346 353 V HA 0.319 4.438 4.120 -0.001 0.000 0.309 353 V C -0.040 176.122 176.094 0.114 0.000 1.457 353 V CA -0.499 61.913 62.300 0.186 0.000 1.069 353 V CB 0.069 31.971 31.823 0.132 0.000 0.944 353 V HN 0.099 nan 8.190 nan 0.000 0.449 354 L N 1.350 122.613 121.223 0.067 0.000 2.341 354 L HA 0.598 4.937 4.340 -0.001 0.000 0.267 354 L C -0.804 176.070 176.870 0.006 0.000 1.009 354 L CA -0.181 54.677 54.840 0.030 0.000 0.819 354 L CB 1.726 43.787 42.059 0.004 0.000 1.323 354 L HN 0.290 nan 8.230 nan 0.000 0.425 355 N N 0.492 119.187 118.700 -0.008 0.000 2.573 355 N HA 0.682 5.421 4.740 -0.001 0.000 0.262 355 N C -0.361 175.102 175.510 -0.078 0.000 1.029 355 N CA -0.259 52.764 53.050 -0.044 0.000 0.882 355 N CB 2.133 40.631 38.487 0.019 0.000 1.204 355 N HN 0.845 nan 8.380 nan 0.000 0.519 356 G N 1.026 109.700 108.800 -0.209 0.000 2.548 356 G HA2 0.414 4.373 3.960 -0.001 0.000 0.301 356 G HA3 0.414 4.373 3.960 -0.001 0.000 0.301 356 G C -2.248 172.388 174.900 -0.440 0.000 1.349 356 G CA -0.372 44.632 45.100 -0.160 0.000 0.792 356 G HN 0.291 nan 8.290 nan 0.000 0.481 357 Y N -0.271 120.023 120.300 -0.009 0.000 2.442 357 Y HA 0.511 5.060 4.550 -0.001 0.000 0.344 357 Y C 1.176 177.069 175.900 -0.011 0.000 0.976 357 Y CA -0.823 57.269 58.100 -0.013 0.000 1.040 357 Y CB 2.790 41.236 38.460 -0.024 0.000 1.228 357 Y HN 0.607 nan 8.280 nan 0.000 0.451 358 K N 1.846 122.309 120.400 0.104 0.000 2.026 358 K HA -0.012 4.307 4.320 -0.001 0.000 0.208 358 K C 0.124 176.771 176.600 0.077 0.000 1.048 358 K CA 1.298 57.621 56.287 0.061 0.000 0.929 358 K CB 0.291 32.813 32.500 0.037 0.000 0.713 358 K HN 0.664 nan 8.250 nan 0.000 0.439 359 R N -0.276 120.288 120.500 0.106 0.000 2.634 359 R HA 0.272 4.611 4.340 -0.001 0.000 0.263 359 R C -2.032 174.297 176.300 0.048 0.000 1.060 359 R CA -0.668 55.471 56.100 0.064 0.000 0.898 359 R CB 0.144 30.463 30.300 0.031 0.000 1.253 359 R HN 0.144 nan 8.270 nan 0.000 0.461 360 L N 3.714 124.925 121.223 -0.019 0.000 2.415 360 L HA 0.464 4.803 4.340 -0.001 0.000 0.268 360 L C -0.947 175.875 176.870 -0.081 0.000 0.984 360 L CA -0.860 53.919 54.840 -0.101 0.000 0.853 360 L CB 1.674 43.600 42.059 -0.222 0.000 1.215 360 L HN 0.584 nan 8.230 nan 0.000 0.419 361 V N 4.052 123.927 119.914 -0.066 0.000 2.407 361 V HA 0.779 4.898 4.120 -0.001 0.000 0.278 361 V C -0.097 175.957 176.094 -0.065 0.000 1.037 361 V CA -0.338 61.929 62.300 -0.055 0.000 0.900 361 V CB 1.213 33.013 31.823 -0.038 0.000 0.983 361 V HN 0.533 nan 8.190 nan 0.000 0.459 362 V N 2.114 121.987 119.914 -0.068 0.000 3.074 362 V HA 0.724 4.843 4.120 -0.001 0.000 0.314 362 V C -0.251 175.788 176.094 -0.091 0.000 1.117 362 V CA -1.207 61.046 62.300 -0.078 0.000 1.014 362 V CB 2.046 33.824 31.823 -0.074 0.000 1.057 362 V HN 1.100 nan 8.190 nan 0.000 0.438 363 R N 1.272 121.719 120.500 -0.088 0.000 2.310 363 R HA 0.583 4.922 4.340 -0.001 0.000 0.316 363 R C -0.066 176.181 176.300 -0.088 0.000 1.004 363 R CA -0.519 55.537 56.100 -0.073 0.000 0.900 363 R CB 1.240 31.529 30.300 -0.019 0.000 1.152 363 R HN 0.951 nan 8.270 nan 0.000 0.513 364 L N 2.458 123.562 121.223 -0.198 0.000 2.102 364 L HA 0.082 4.421 4.340 -0.001 0.000 0.202 364 L C 0.164 177.030 176.870 -0.007 0.000 1.076 364 L CA 0.347 55.020 54.840 -0.279 0.000 0.761 364 L CB -0.147 41.367 42.059 -0.907 0.000 0.921 364 L HN 0.580 nan 8.230 nan 0.000 0.444 365 K N 1.578 121.959 120.400 -0.032 0.000 6.451 365 K HA -0.105 4.214 4.320 -0.001 0.000 0.695 365 K C 0.251 176.879 176.600 0.047 0.000 1.739 365 K CA 0.405 56.689 56.287 -0.005 0.000 1.661 365 K CB -1.379 31.083 32.500 -0.064 0.000 1.886 365 K HN 0.373 nan 8.250 nan 0.000 0.334 366 S N 0.000 115.739 115.700 0.065 0.000 2.498 366 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 366 S CA 0.000 58.258 58.200 0.098 0.000 1.107 366 S CB 0.000 63.215 63.200 0.026 0.000 0.593 366 S HN 0.000 nan 8.310 nan 0.000 0.517