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 1p3w_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLPIYLDYSA TTPVDPRVAE KMMQFMTMDG TFGNPASRSH RFGWQAEEAV DATA SEQUENCE DIARNQIADL VGADPREIVF TSGATESDNL AIKGAANFYQ KKGKHIITSK DATA SEQUENCE TEHKAVLDTC RQLEREGFEV TYLAPQRNGI IDLKELEAAM RDDTILVSIM DATA SEQUENCE HVNNEIGVVQ DIAAIGEMCR ARGIIYHVDA TQSVGKLPID LSQLKVDLMS DATA SEQUENCE FSGHKIYGPK GIGALYVRRK PRVRIEAQMH GGGHERGMRS GTLPVHQIVG DATA SEQUENCE MGEAYRIAKE EMATEMERLR GLRNRLWNGI KDIEEVYLNG DLEHGAPNIL DATA SEQUENCE NVSFNYVEGE SLIMALKDLA VSSGSAXXXX XXEPSYVLRA LGLNDELAHS DATA SEQUENCE SIRFSLGRFT TEEEIDYTIE LVRKSIGRLR DLSPLWEMYK Q 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.548 176.600 -0.087 0.000 0.988 2 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 2 K CB 0.000 32.392 32.500 -0.179 0.000 1.064 3 L N -1.197 119.986 121.223 -0.067 0.000 0.608 3 L HA 0.082 4.423 4.340 0.001 0.000 0.356 3 L C -2.155 174.716 176.870 0.001 0.000 1.037 3 L CA 0.636 55.463 54.840 -0.022 0.000 1.223 3 L CB -2.711 39.343 42.059 -0.007 0.000 0.050 3 L HN 0.855 nan 8.230 nan 0.000 0.097 4 P HA 0.411 nan 4.420 nan 0.000 0.255 4 P C 0.061 177.423 177.300 0.103 0.000 1.173 4 P CA 0.351 63.495 63.100 0.074 0.000 0.780 4 P CB -0.077 31.669 31.700 0.078 0.000 0.758 5 I N 3.879 124.518 120.570 0.116 0.000 2.533 5 I HA -0.031 4.140 4.170 0.001 0.000 0.284 5 I C 0.645 176.887 176.117 0.208 0.000 1.109 5 I CA -0.261 61.135 61.300 0.158 0.000 1.412 5 I CB 0.036 38.138 38.000 0.169 0.000 1.396 5 I HN 0.340 nan 8.210 nan 0.000 0.543 6 Y N 7.803 128.175 120.300 0.119 0.000 2.539 6 Y HA 0.288 4.839 4.550 0.001 0.000 0.352 6 Y C 0.115 176.145 175.900 0.217 0.000 1.004 6 Y CA -0.067 58.092 58.100 0.098 0.000 1.278 6 Y CB 0.295 38.755 38.460 -0.001 0.000 1.136 6 Y HN 0.434 nan 8.280 nan 0.000 0.528 7 L N 5.975 127.103 121.223 -0.158 0.000 3.186 7 L HA 0.249 4.590 4.340 0.001 0.000 0.292 7 L C -0.227 176.546 176.870 -0.162 0.000 1.303 7 L CA 0.062 54.928 54.840 0.044 0.000 0.940 7 L CB 0.387 42.567 42.059 0.202 0.000 1.358 7 L HN 0.483 nan 8.230 nan 0.000 0.581 8 D N -1.299 118.707 120.400 -0.656 0.000 2.891 8 D HA 0.112 4.752 4.640 0.001 0.000 0.332 8 D C 1.047 177.181 176.300 -0.277 0.000 1.369 8 D CA -0.268 53.434 54.000 -0.496 0.000 0.827 8 D CB 0.334 40.781 40.800 -0.588 0.000 1.141 8 D HN 0.098 nan 8.370 nan 0.000 0.464 9 Y N -0.012 120.248 120.300 -0.066 0.000 2.403 9 Y HA -0.109 4.441 4.550 0.001 0.000 0.291 9 Y C 2.434 178.364 175.900 0.050 0.000 1.143 9 Y CA 0.995 59.186 58.100 0.151 0.000 1.257 9 Y CB 0.005 38.553 38.460 0.146 0.000 0.984 9 Y HN 0.084 nan 8.280 nan 0.000 0.550 10 S N -0.758 115.026 115.700 0.140 0.000 2.453 10 S HA -0.086 4.385 4.470 0.001 0.000 0.231 10 S C 2.236 176.871 174.600 0.058 0.000 1.005 10 S CA 0.713 58.952 58.200 0.065 0.000 0.949 10 S CB -0.269 62.955 63.200 0.040 0.000 0.774 10 S HN 0.521 nan 8.310 nan 0.000 0.510 11 A N 0.111 122.978 122.820 0.079 0.000 1.898 11 A HA 0.252 4.573 4.320 0.001 0.000 0.214 11 A C 1.186 178.881 177.584 0.185 0.000 1.183 11 A CA 1.120 53.227 52.037 0.116 0.000 0.622 11 A CB 0.029 19.087 19.000 0.097 0.000 0.824 11 A HN 0.407 nan 8.150 nan 0.000 0.444 12 T N -2.033 112.637 114.554 0.193 0.000 2.927 12 T HA 0.462 4.813 4.350 0.001 0.000 0.350 12 T C -1.030 173.758 174.700 0.146 0.000 1.746 12 T CA 0.087 62.332 62.100 0.242 0.000 1.081 12 T CB 0.938 69.991 68.868 0.309 0.000 1.551 12 T HN 0.735 nan 8.240 nan 0.000 0.489 13 T N 1.766 116.359 114.554 0.065 0.000 2.932 13 T HA 0.862 5.212 4.350 0.001 0.000 0.289 13 T C -2.972 171.755 174.700 0.045 0.000 1.039 13 T CA -1.976 60.119 62.100 -0.009 0.000 1.024 13 T CB 1.472 70.177 68.868 -0.272 0.000 1.090 13 T HN 0.378 nan 8.240 nan 0.000 0.496 14 P HA 0.337 nan 4.420 nan 0.000 0.275 14 P C -0.622 176.854 177.300 0.293 0.000 1.228 14 P CA -0.618 62.563 63.100 0.135 0.000 0.786 14 P CB 0.486 32.241 31.700 0.091 0.000 0.927 15 V N 3.430 123.451 119.914 0.179 0.000 2.479 15 V HA -0.001 4.120 4.120 0.001 0.000 0.281 15 V C 0.885 177.123 176.094 0.241 0.000 1.031 15 V CA 0.015 62.441 62.300 0.210 0.000 1.038 15 V CB 0.090 31.990 31.823 0.129 0.000 0.981 15 V HN 0.620 nan 8.190 nan 0.000 0.478 16 D N 6.843 127.435 120.400 0.321 0.000 2.472 16 D HA 0.019 4.659 4.640 0.001 0.000 0.237 16 D C -1.510 174.891 176.300 0.168 0.000 1.141 16 D CA -1.177 52.992 54.000 0.282 0.000 0.875 16 D CB 1.847 42.781 40.800 0.223 0.000 1.192 16 D HN 0.237 nan 8.370 nan 0.000 0.450 17 P HA -0.145 nan 4.420 nan 0.000 0.216 17 P C 0.993 178.342 177.300 0.082 0.000 1.153 17 P CA 1.576 64.724 63.100 0.080 0.000 0.858 17 P CB 0.237 31.973 31.700 0.061 0.000 0.789 18 R N -1.022 119.531 120.500 0.089 0.000 2.115 18 R HA -0.040 4.301 4.340 0.001 0.000 0.230 18 R C 2.148 178.505 176.300 0.095 0.000 1.111 18 R CA 0.882 57.031 56.100 0.082 0.000 0.976 18 R CB -1.457 28.886 30.300 0.072 0.000 0.870 18 R HN 0.103 nan 8.270 nan 0.000 0.445 19 V N 0.814 120.795 119.914 0.111 0.000 2.358 19 V HA -0.203 3.917 4.120 0.001 0.000 0.246 19 V C 2.320 178.481 176.094 0.111 0.000 1.047 19 V CA 1.948 64.318 62.300 0.116 0.000 1.035 19 V CB -0.713 31.195 31.823 0.141 0.000 0.658 19 V HN 0.430 nan 8.190 nan 0.000 0.452 20 A N 0.935 123.819 122.820 0.106 0.000 1.902 20 A HA -0.263 4.057 4.320 0.001 0.000 0.217 20 A C 2.209 179.852 177.584 0.099 0.000 1.181 20 A CA 1.956 54.051 52.037 0.097 0.000 0.623 20 A CB -0.509 18.537 19.000 0.077 0.000 0.818 20 A HN 0.791 nan 8.150 nan 0.000 0.443 21 E N -0.847 119.407 120.200 0.090 0.000 2.150 21 E HA -0.183 4.168 4.350 0.001 0.000 0.193 21 E C 1.720 178.392 176.600 0.120 0.000 0.985 21 E CA 1.030 57.483 56.400 0.087 0.000 0.814 21 E CB -0.175 29.565 29.700 0.068 0.000 0.752 21 E HN 0.273 nan 8.360 nan 0.000 0.466 22 K N 0.836 121.320 120.400 0.140 0.000 2.025 22 K HA -0.012 4.308 4.320 0.001 0.000 0.207 22 K C 2.130 178.909 176.600 0.297 0.000 1.049 22 K CA 1.398 57.808 56.287 0.204 0.000 0.933 22 K CB -0.342 32.255 32.500 0.161 0.000 0.714 22 K HN 0.290 nan 8.250 nan 0.000 0.438 23 M N -0.112 119.620 119.600 0.219 0.000 2.108 23 M HA -0.187 4.293 4.480 0.001 0.000 0.261 23 M C 2.013 178.493 176.300 0.301 0.000 1.066 23 M CA 1.483 56.937 55.300 0.257 0.000 1.107 23 M CB -0.316 32.395 32.600 0.186 0.000 1.356 23 M HN -0.024 nan 8.290 nan 0.000 0.406 24 M N 0.142 119.859 119.600 0.195 0.000 2.435 24 M HA -0.189 4.292 4.480 0.001 0.000 0.262 24 M C 1.726 178.087 176.300 0.101 0.000 1.065 24 M CA 1.658 57.035 55.300 0.128 0.000 1.076 24 M CB -0.589 32.058 32.600 0.079 0.000 1.403 24 M HN 0.273 nan 8.290 nan 0.000 0.454 25 Q N -1.810 118.062 119.800 0.119 0.000 2.451 25 Q HA 0.032 4.372 4.340 0.001 0.000 0.206 25 Q C -0.201 175.589 176.000 -0.350 0.000 0.947 25 Q CA 0.448 56.178 55.803 -0.121 0.000 0.937 25 Q CB 0.175 28.779 28.738 -0.224 0.000 1.025 25 Q HN 0.412 nan 8.270 nan 0.000 0.511 26 F N -0.490 119.512 119.950 0.087 0.000 2.831 26 F HA 0.380 4.907 4.527 0.001 0.000 0.355 26 F C 0.662 176.519 175.800 0.095 0.000 1.341 26 F CA -0.108 57.956 58.000 0.106 0.000 1.201 26 F CB 0.348 39.415 39.000 0.112 0.000 1.058 26 F HN -0.032 nan 8.300 nan 0.000 0.514 27 M N -1.610 118.084 119.600 0.157 0.000 2.199 27 M HA 0.113 4.594 4.480 0.001 0.000 0.191 27 M C 0.944 177.274 176.300 0.050 0.000 1.744 27 M CA 0.310 55.643 55.300 0.055 0.000 1.005 27 M CB 0.440 33.017 32.600 -0.038 0.000 1.478 27 M HN 0.075 nan 8.290 nan 0.000 0.585 28 T N -0.762 113.804 114.554 0.019 0.000 2.788 28 T HA 0.262 4.612 4.350 0.001 0.000 0.280 28 T C 0.820 175.496 174.700 -0.041 0.000 0.984 28 T CA -0.503 61.567 62.100 -0.050 0.000 0.972 28 T CB 1.181 70.019 68.868 -0.050 0.000 1.039 28 T HN 0.281 nan 8.240 nan 0.000 0.530 29 M N 1.371 120.845 119.600 -0.210 0.000 2.144 29 M HA -0.152 4.329 4.480 0.001 0.000 0.260 29 M C 1.607 177.979 176.300 0.119 0.000 1.067 29 M CA 2.143 57.292 55.300 -0.253 0.000 1.095 29 M CB -0.632 31.818 32.600 -0.249 0.000 1.365 29 M HN 0.796 nan 8.290 nan 0.000 0.406 30 D N -1.371 119.073 120.400 0.073 0.000 2.349 30 D HA 0.079 4.720 4.640 0.001 0.000 0.224 30 D C 0.992 177.342 176.300 0.084 0.000 1.029 30 D CA 0.702 54.753 54.000 0.085 0.000 0.879 30 D CB -0.359 40.457 40.800 0.026 0.000 0.906 30 D HN 0.436 nan 8.370 nan 0.000 0.528 31 G N -0.246 108.628 108.800 0.123 0.000 2.887 31 G HA2 0.375 4.336 3.960 0.001 0.000 0.277 31 G HA3 0.375 4.336 3.960 0.001 0.000 0.277 31 G C -0.494 174.455 174.900 0.082 0.000 1.346 31 G CA -0.567 44.544 45.100 0.018 0.000 1.058 31 G HN -0.010 nan 8.290 nan 0.000 0.535 32 T N 1.592 116.064 114.554 -0.135 0.000 3.455 32 T HA 0.157 4.508 4.350 0.001 0.000 0.286 32 T C 0.611 175.381 174.700 0.116 0.000 1.157 32 T CA -0.088 61.967 62.100 -0.074 0.000 1.090 32 T CB -0.601 68.172 68.868 -0.158 0.000 1.112 32 T HN 0.455 nan 8.240 nan 0.000 0.779 33 F N -0.197 119.836 119.950 0.138 0.000 2.765 33 F HA 0.499 5.027 4.527 0.001 0.000 0.302 33 F C 1.137 177.019 175.800 0.136 0.000 1.111 33 F CA -1.401 56.673 58.000 0.123 0.000 1.359 33 F CB -0.504 38.529 39.000 0.055 0.000 1.097 33 F HN 0.349 nan 8.300 nan 0.000 0.577 34 G N 1.567 110.125 108.800 -0.403 0.000 2.630 34 G HA2 -0.049 3.912 3.960 0.001 0.000 0.236 34 G HA3 -0.049 3.912 3.960 0.001 0.000 0.236 34 G C -0.630 174.272 174.900 0.004 0.000 1.248 34 G CA -0.480 44.495 45.100 -0.209 0.000 0.844 34 G HN 0.345 nan 8.290 nan 0.000 0.588 35 N N 1.539 120.256 118.700 0.029 0.000 2.422 35 N HA 0.184 4.924 4.740 0.001 0.000 0.264 35 N C -1.073 174.436 175.510 -0.002 0.000 1.063 35 N CA -2.155 50.909 53.050 0.024 0.000 0.959 35 N CB 1.954 40.456 38.487 0.025 0.000 1.087 35 N HN 0.117 nan 8.380 nan 0.000 0.483 36 P HA -0.073 nan 4.420 nan 0.000 0.225 36 P C 0.543 177.845 177.300 0.004 0.000 1.148 36 P CA 0.689 63.795 63.100 0.010 0.000 0.779 36 P CB 0.256 31.958 31.700 0.003 0.000 0.780 37 A N -0.317 122.489 122.820 -0.023 0.000 2.208 37 A HA 0.086 4.406 4.320 0.001 0.000 0.209 37 A C 1.340 178.915 177.584 -0.015 0.000 1.161 37 A CA 0.278 52.307 52.037 -0.013 0.000 0.782 37 A CB -0.739 18.232 19.000 -0.048 0.000 0.816 37 A HN 0.110 nan 8.150 nan 0.000 0.477 38 S N 0.858 116.515 115.700 -0.072 0.000 2.701 38 S HA 0.170 4.640 4.470 0.001 0.000 0.317 38 S C 1.315 175.776 174.600 -0.233 0.000 1.149 38 S CA -0.328 57.754 58.200 -0.197 0.000 1.052 38 S CB 0.123 63.109 63.200 -0.356 0.000 1.257 38 S HN 0.689 nan 8.310 nan 0.000 0.532 39 R N 1.272 121.744 120.500 -0.046 0.000 2.299 39 R HA 0.014 4.354 4.340 0.001 0.000 0.197 39 R C 1.480 177.937 176.300 0.262 0.000 0.971 39 R CA 1.083 57.272 56.100 0.148 0.000 1.030 39 R CB -0.336 30.048 30.300 0.139 0.000 0.932 39 R HN 0.558 nan 8.270 nan 0.000 0.477 40 S N 0.138 115.832 115.700 -0.011 0.000 2.548 40 S HA 0.002 4.473 4.470 0.001 0.000 0.215 40 S C 0.482 175.008 174.600 -0.123 0.000 0.976 40 S CA -0.516 57.727 58.200 0.071 0.000 0.908 40 S CB -0.481 62.763 63.200 0.073 0.000 0.781 40 S HN 0.656 nan 8.310 nan 0.000 0.519 41 H N -0.910 117.827 119.070 -0.555 0.000 2.960 41 H HA 0.589 5.146 4.556 0.001 0.000 0.338 41 H C 0.120 174.386 175.328 -1.771 0.000 1.261 41 H CA -1.088 54.354 56.048 -1.010 0.000 1.136 41 H CB 0.865 30.404 29.762 -0.372 0.000 1.875 41 H HN -0.147 nan 8.280 nan 0.000 0.550 42 R N 0.036 119.868 120.500 -1.114 0.000 2.096 42 R HA -0.016 4.325 4.340 0.001 0.000 0.235 42 R C 1.839 177.935 176.300 -0.340 0.000 1.127 42 R CA 1.769 57.455 56.100 -0.692 0.000 0.968 42 R CB -0.838 29.220 30.300 -0.404 0.000 0.861 42 R HN 0.400 nan 8.270 nan 0.000 0.440 43 F N 0.190 120.066 119.950 -0.123 0.000 2.171 43 F HA -0.038 4.489 4.527 0.001 0.000 0.300 43 F C 2.511 178.221 175.800 -0.150 0.000 1.090 43 F CA 1.566 59.465 58.000 -0.169 0.000 1.293 43 F CB -0.876 37.952 39.000 -0.287 0.000 1.013 43 F HN 0.187 nan 8.300 nan 0.000 0.486 44 G N -0.561 108.214 108.800 -0.041 0.000 2.394 44 G HA2 -0.189 3.772 3.960 0.001 0.000 0.214 44 G HA3 -0.189 3.772 3.960 0.001 0.000 0.214 44 G C 1.328 176.250 174.900 0.036 0.000 1.176 44 G CA 0.540 45.555 45.100 -0.141 0.000 0.786 44 G HN 0.240 nan 8.290 nan 0.000 0.533 45 W N 1.130 122.407 121.300 -0.038 0.000 2.335 45 W HA -0.048 4.613 4.660 0.002 0.000 0.311 45 W C 2.726 179.239 176.519 -0.011 0.000 1.213 45 W CA 0.958 58.286 57.345 -0.027 0.000 1.274 45 W CB -1.260 28.183 29.460 -0.028 0.000 1.148 45 W HN 0.350 nan 8.180 nan 0.000 0.498 46 Q N -0.127 119.790 119.800 0.195 0.000 2.084 46 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 46 Q C 2.503 178.591 176.000 0.146 0.000 0.978 46 Q CA 2.017 57.895 55.803 0.124 0.000 0.844 46 Q CB -0.608 28.146 28.738 0.025 0.000 0.898 46 Q HN 0.197 nan 8.270 nan 0.000 0.426 47 A N 1.063 123.958 122.820 0.124 0.000 1.902 47 A HA -0.225 4.096 4.320 0.001 0.000 0.217 47 A C 2.033 179.672 177.584 0.092 0.000 1.181 47 A CA 1.401 53.519 52.037 0.135 0.000 0.623 47 A CB -0.460 18.592 19.000 0.086 0.000 0.818 47 A HN 0.224 nan 8.150 nan 0.000 0.443 48 E N 0.297 120.554 120.200 0.095 0.000 2.085 48 E HA -0.202 4.148 4.350 0.001 0.000 0.194 48 E C 1.910 178.552 176.600 0.069 0.000 0.994 48 E CA 1.559 58.006 56.400 0.078 0.000 0.801 48 E CB -0.285 29.479 29.700 0.106 0.000 0.743 48 E HN 0.758 nan 8.360 nan 0.000 0.453 49 E N -0.052 120.202 120.200 0.090 0.000 2.077 49 E HA -0.169 4.181 4.350 0.001 0.000 0.193 49 E C 2.027 178.665 176.600 0.064 0.000 0.989 49 E CA 1.050 57.496 56.400 0.076 0.000 0.800 49 E CB -0.140 29.614 29.700 0.090 0.000 0.746 49 E HN 0.270 nan 8.360 nan 0.000 0.452 50 A N 0.919 123.787 122.820 0.079 0.000 1.902 50 A HA -0.154 4.167 4.320 0.001 0.000 0.217 50 A C 2.501 180.030 177.584 -0.093 0.000 1.181 50 A CA 1.192 53.230 52.037 0.000 0.000 0.623 50 A CB -0.683 18.292 19.000 -0.041 0.000 0.818 50 A HN 0.118 nan 8.150 nan 0.000 0.443 51 V N 0.381 120.249 119.914 -0.075 0.000 2.295 51 V HA -0.277 3.843 4.120 0.001 0.000 0.246 51 V C 2.345 178.458 176.094 0.032 0.000 1.049 51 V CA 2.566 64.821 62.300 -0.075 0.000 1.024 51 V CB -0.797 30.994 31.823 -0.052 0.000 0.648 51 V HN 0.708 nan 8.190 nan 0.000 0.447 52 D N -0.345 120.083 120.400 0.047 0.000 2.144 52 D HA -0.153 4.488 4.640 0.001 0.000 0.199 52 D C 1.980 178.311 176.300 0.051 0.000 0.984 52 D CA 1.241 55.278 54.000 0.062 0.000 0.834 52 D CB -0.130 40.698 40.800 0.047 0.000 0.955 52 D HN 0.445 nan 8.370 nan 0.000 0.465 53 I N 0.227 120.817 120.570 0.033 0.000 2.179 53 I HA -0.255 3.915 4.170 0.001 0.000 0.242 53 I C 2.402 178.537 176.117 0.029 0.000 1.088 53 I CA 1.110 62.428 61.300 0.030 0.000 1.357 53 I CB -0.290 37.726 38.000 0.027 0.000 1.051 53 I HN 0.055 nan 8.210 nan 0.000 0.409 54 A N 0.428 123.257 122.820 0.016 0.000 1.930 54 A HA -0.223 4.097 4.320 0.001 0.000 0.217 54 A C 2.422 180.068 177.584 0.104 0.000 1.175 54 A CA 1.418 53.471 52.037 0.028 0.000 0.627 54 A CB -0.604 18.371 19.000 -0.041 0.000 0.815 54 A HN 0.319 nan 8.150 nan 0.000 0.443 55 R N -0.200 120.403 120.500 0.171 0.000 2.096 55 R HA -0.124 4.216 4.340 0.001 0.000 0.235 55 R C 1.774 178.095 176.300 0.035 0.000 1.127 55 R CA 1.541 57.724 56.100 0.137 0.000 0.968 55 R CB -0.256 30.128 30.300 0.140 0.000 0.861 55 R HN 0.573 nan 8.270 nan 0.000 0.440 56 N N 0.367 119.092 118.700 0.042 0.000 2.216 56 N HA -0.136 4.604 4.740 0.001 0.000 0.183 56 N C 1.661 177.187 175.510 0.028 0.000 1.017 56 N CA 1.059 54.126 53.050 0.028 0.000 0.861 56 N CB 0.000 38.504 38.487 0.029 0.000 0.986 56 N HN 0.394 nan 8.380 nan 0.000 0.428 57 Q N 0.565 120.385 119.800 0.034 0.000 2.124 57 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 57 Q C 2.082 178.118 176.000 0.061 0.000 0.977 57 Q CA 0.923 56.754 55.803 0.046 0.000 0.850 57 Q CB 0.054 28.823 28.738 0.052 0.000 0.901 57 Q HN 0.390 nan 8.270 nan 0.000 0.429 58 I N 0.195 120.771 120.570 0.010 0.000 2.233 58 I HA -0.232 3.938 4.170 0.001 0.000 0.243 58 I C 2.368 178.490 176.117 0.009 0.000 1.093 58 I CA 0.861 62.138 61.300 -0.038 0.000 1.380 58 I CB -0.342 37.511 38.000 -0.245 0.000 1.067 58 I HN 0.147 nan 8.210 nan 0.000 0.413 59 A N 0.405 123.225 122.820 0.001 0.000 1.933 59 A HA -0.240 4.081 4.320 0.001 0.000 0.218 59 A C 1.885 179.473 177.584 0.006 0.000 1.175 59 A CA 2.037 54.085 52.037 0.018 0.000 0.628 59 A CB -0.568 18.450 19.000 0.030 0.000 0.814 59 A HN 0.346 nan 8.150 nan 0.000 0.444 60 D N -0.337 120.071 120.400 0.012 0.000 2.178 60 D HA -0.098 4.543 4.640 0.001 0.000 0.202 60 D C 1.825 178.118 176.300 -0.012 0.000 0.974 60 D CA 0.507 54.510 54.000 0.004 0.000 0.841 60 D CB -0.261 40.547 40.800 0.013 0.000 0.953 60 D HN 0.399 nan 8.370 nan 0.000 0.478 61 L N 0.832 122.050 121.223 -0.008 0.000 2.056 61 L HA -0.095 4.246 4.340 0.001 0.000 0.207 61 L C 1.806 178.616 176.870 -0.099 0.000 1.078 61 L CA 1.230 56.039 54.840 -0.052 0.000 0.749 61 L CB 0.058 42.085 42.059 -0.054 0.000 0.901 61 L HN 0.004 nan 8.230 nan 0.000 0.433 62 V N -3.442 116.402 119.914 -0.116 0.000 3.542 62 V HA 0.425 4.546 4.120 0.001 0.000 0.296 62 V C 1.137 177.165 176.094 -0.110 0.000 1.364 62 V CA 0.280 62.495 62.300 -0.141 0.000 1.118 62 V CB -0.575 31.120 31.823 -0.214 0.000 0.972 62 V HN 0.516 nan 8.190 nan 0.000 0.430 63 G N 0.111 108.870 108.800 -0.068 0.000 2.246 63 G HA2 -0.007 3.954 3.960 0.001 0.000 0.273 63 G HA3 -0.007 3.954 3.960 0.001 0.000 0.273 63 G C 0.244 175.121 174.900 -0.037 0.000 1.055 63 G CA 0.581 45.652 45.100 -0.049 0.000 0.851 63 G HN 1.566 nan 8.290 nan 0.000 0.500 64 A N -1.009 121.804 122.820 -0.011 0.000 2.312 64 A HA 0.793 5.113 4.320 0.001 0.000 0.310 64 A C -0.008 177.626 177.584 0.083 0.000 1.139 64 A CA -0.052 52.026 52.037 0.069 0.000 0.886 64 A CB 1.089 20.182 19.000 0.155 0.000 1.350 64 A HN 0.345 nan 8.150 nan 0.000 0.479 65 D N -0.857 119.615 120.400 0.120 0.000 2.177 65 D HA 0.369 5.009 4.640 0.001 0.000 0.247 65 D C -1.857 174.478 176.300 0.058 0.000 1.063 65 D CA -1.651 52.391 54.000 0.070 0.000 0.867 65 D CB 1.718 42.553 40.800 0.058 0.000 1.168 65 D HN 0.011 nan 8.370 nan 0.000 0.445 66 P HA -0.121 nan 4.420 nan 0.000 0.216 66 P C 0.889 178.180 177.300 -0.015 0.000 1.150 66 P CA 1.317 64.421 63.100 0.007 0.000 0.843 66 P CB 0.255 31.962 31.700 0.012 0.000 0.787 67 R N -0.353 120.142 120.500 -0.008 0.000 2.293 67 R HA -0.090 4.251 4.340 0.001 0.000 0.219 67 R C 1.774 178.040 176.300 -0.057 0.000 1.091 67 R CA 0.931 57.014 56.100 -0.028 0.000 1.004 67 R CB -0.586 29.702 30.300 -0.020 0.000 0.865 67 R HN 0.409 nan 8.270 nan 0.000 0.469 68 E N -0.101 120.075 120.200 -0.040 0.000 2.479 68 E HA 0.044 4.395 4.350 0.001 0.000 0.193 68 E C -0.230 176.309 176.600 -0.101 0.000 1.049 68 E CA -0.007 56.330 56.400 -0.105 0.000 0.870 68 E CB 0.452 30.115 29.700 -0.062 0.000 0.944 68 E HN 0.113 nan 8.360 nan 0.000 0.492 69 I N 2.373 122.894 120.570 -0.081 0.000 2.312 69 I HA 0.129 4.299 4.170 0.001 0.000 0.291 69 I C -0.092 175.840 176.117 -0.308 0.000 1.031 69 I CA -0.477 60.725 61.300 -0.163 0.000 1.293 69 I CB 1.012 38.876 38.000 -0.226 0.000 1.403 69 I HN -0.241 nan 8.210 nan 0.000 0.484 70 V N 7.740 127.490 119.914 -0.274 0.000 2.370 70 V HA 0.361 4.481 4.120 0.001 0.000 0.283 70 V C 0.016 175.968 176.094 -0.238 0.000 1.023 70 V CA -0.666 61.500 62.300 -0.224 0.000 0.857 70 V CB 1.306 33.048 31.823 -0.135 0.000 0.985 70 V HN 0.350 nan 8.190 nan 0.000 0.443 71 F N 3.668 123.609 119.950 -0.016 0.000 2.443 71 F HA 0.508 5.035 4.527 0.001 0.000 0.353 71 F C 1.060 176.847 175.800 -0.021 0.000 1.101 71 F CA 0.189 58.177 58.000 -0.020 0.000 1.226 71 F CB 1.530 40.509 39.000 -0.034 0.000 1.140 71 F HN 0.637 nan 8.300 nan 0.000 0.557 72 T N -2.306 112.370 114.554 0.203 0.000 2.742 72 T HA 0.282 4.633 4.350 0.001 0.000 0.282 72 T C 0.624 175.380 174.700 0.093 0.000 1.025 72 T CA -0.174 61.988 62.100 0.103 0.000 1.020 72 T CB 1.269 70.170 68.868 0.055 0.000 1.317 72 T HN 0.445 nan 8.240 nan 0.000 0.538 73 S N -1.140 114.595 115.700 0.058 0.000 2.593 73 S HA 0.554 5.025 4.470 0.001 0.000 0.217 73 S C 1.062 175.698 174.600 0.060 0.000 0.966 73 S CA 0.178 58.405 58.200 0.044 0.000 0.914 73 S CB -0.760 62.459 63.200 0.031 0.000 0.776 73 S HN 1.729 nan 8.310 nan 0.000 0.523 74 G N -0.570 108.276 108.800 0.078 0.000 2.337 74 G HA2 0.475 4.435 3.960 0.001 0.000 0.298 74 G HA3 0.475 4.435 3.960 0.001 0.000 0.298 74 G C 0.306 175.257 174.900 0.084 0.000 1.335 74 G CA -0.282 44.879 45.100 0.102 0.000 0.875 74 G HN 0.540 nan 8.290 nan 0.000 0.579 75 A N -0.820 122.052 122.820 0.087 0.000 2.015 75 A HA 0.182 4.503 4.320 0.001 0.000 0.219 75 A C 2.418 180.018 177.584 0.027 0.000 1.163 75 A CA 2.870 54.934 52.037 0.045 0.000 0.646 75 A CB -0.827 18.182 19.000 0.014 0.000 0.806 75 A HN 1.013 nan 8.150 nan 0.000 0.448 76 T N -0.458 114.123 114.554 0.045 0.000 2.708 76 T HA -0.166 4.184 4.350 0.001 0.000 0.266 76 T C 1.880 176.605 174.700 0.041 0.000 1.037 76 T CA 1.594 63.732 62.100 0.063 0.000 1.146 76 T CB -0.194 68.730 68.868 0.094 0.000 0.865 76 T HN 0.725 nan 8.240 nan 0.000 0.435 77 E N 0.516 120.737 120.200 0.034 0.000 2.106 77 E HA -0.106 4.244 4.350 0.001 0.000 0.192 77 E C 2.303 178.894 176.600 -0.014 0.000 0.984 77 E CA 1.019 57.426 56.400 0.013 0.000 0.806 77 E CB -0.026 29.685 29.700 0.019 0.000 0.750 77 E HN 0.335 nan 8.360 nan 0.000 0.458 78 S N 1.052 116.747 115.700 -0.009 0.000 2.368 78 S HA -0.157 4.314 4.470 0.001 0.000 0.225 78 S C 1.432 175.984 174.600 -0.079 0.000 1.030 78 S CA 1.369 59.543 58.200 -0.042 0.000 0.999 78 S CB -0.292 62.888 63.200 -0.034 0.000 0.844 78 S HN 0.338 nan 8.310 nan 0.000 0.459 79 D N 1.307 121.682 120.400 -0.041 0.000 2.117 79 D HA -0.044 4.596 4.640 0.001 0.000 0.197 79 D C 1.766 177.978 176.300 -0.146 0.000 0.987 79 D CA 0.950 54.899 54.000 -0.084 0.000 0.829 79 D CB -0.624 40.200 40.800 0.039 0.000 0.961 79 D HN 0.271 nan 8.370 nan 0.000 0.460 80 N N 0.175 118.831 118.700 -0.074 0.000 2.120 80 N HA -0.061 4.679 4.740 0.001 0.000 0.188 80 N C 1.808 177.256 175.510 -0.104 0.000 1.024 80 N CA 0.325 53.333 53.050 -0.070 0.000 0.852 80 N CB -0.182 38.289 38.487 -0.027 0.000 1.003 80 N HN 0.125 nan 8.380 nan 0.000 0.424 81 L N 0.118 121.277 121.223 -0.107 0.000 2.027 81 L HA -0.097 4.243 4.340 0.001 0.000 0.206 81 L C 2.031 178.807 176.870 -0.156 0.000 1.074 81 L CA 1.303 56.076 54.840 -0.113 0.000 0.745 81 L CB -0.454 41.546 42.059 -0.099 0.000 0.898 81 L HN 0.202 nan 8.230 nan 0.000 0.433 82 A N 0.096 122.778 122.820 -0.231 0.000 1.877 82 A HA -0.203 4.118 4.320 0.001 0.000 0.216 82 A C 2.066 179.476 177.584 -0.289 0.000 1.186 82 A CA 1.733 53.590 52.037 -0.299 0.000 0.620 82 A CB -0.583 18.100 19.000 -0.528 0.000 0.822 82 A HN 0.477 nan 8.150 nan 0.000 0.443 83 I N -0.922 119.450 120.570 -0.330 0.000 2.235 83 I HA -0.184 3.986 4.170 0.001 0.000 0.241 83 I C 2.431 178.425 176.117 -0.206 0.000 1.085 83 I CA 1.338 62.486 61.300 -0.254 0.000 1.378 83 I CB -0.265 37.592 38.000 -0.239 0.000 1.076 83 I HN 0.228 nan 8.210 nan 0.000 0.415 84 K N 0.921 121.216 120.400 -0.176 0.000 2.097 84 K HA -0.071 4.249 4.320 0.001 0.000 0.205 84 K C 2.167 178.706 176.600 -0.102 0.000 1.050 84 K CA 1.389 57.583 56.287 -0.155 0.000 0.938 84 K CB -0.462 31.982 32.500 -0.092 0.000 0.718 84 K HN 0.408 nan 8.250 nan 0.000 0.442 85 G N 1.258 110.008 108.800 -0.084 0.000 2.421 85 G HA2 -0.268 3.692 3.960 0.001 0.000 0.216 85 G HA3 -0.268 3.692 3.960 0.001 0.000 0.216 85 G C 1.623 176.535 174.900 0.020 0.000 1.171 85 G CA 0.986 46.063 45.100 -0.039 0.000 0.775 85 G HN 0.357 nan 8.290 nan 0.000 0.543 86 A N 0.941 123.771 122.820 0.017 0.000 1.929 86 A HA 0.429 4.750 4.320 0.001 0.000 0.216 86 A C 2.796 180.518 177.584 0.231 0.000 1.176 86 A CA 1.897 54.044 52.037 0.183 0.000 0.628 86 A CB -0.705 18.374 19.000 0.131 0.000 0.816 86 A HN 0.722 nan 8.150 nan 0.000 0.444 87 A N 0.625 123.443 122.820 -0.003 0.000 1.865 87 A HA -0.227 4.093 4.320 0.001 0.000 0.217 87 A C 1.989 179.628 177.584 0.092 0.000 1.191 87 A CA 1.801 53.757 52.037 -0.135 0.000 0.623 87 A CB -0.684 17.871 19.000 -0.742 0.000 0.826 87 A HN 0.558 nan 8.150 nan 0.000 0.444 88 N N -1.374 117.370 118.700 0.073 0.000 2.188 88 N HA -0.119 4.621 4.740 0.001 0.000 0.184 88 N C 1.546 177.134 175.510 0.130 0.000 1.018 88 N CA 1.459 54.621 53.050 0.187 0.000 0.858 88 N CB -0.435 38.126 38.487 0.123 0.000 0.989 88 N HN 0.539 nan 8.380 nan 0.000 0.426 89 F N 0.661 120.587 119.950 -0.040 0.000 2.146 89 F HA -0.143 4.384 4.527 0.000 0.000 0.298 89 F C 1.090 176.724 175.800 -0.276 0.000 1.096 89 F CA 1.320 59.186 58.000 -0.223 0.000 1.275 89 F CB -0.099 38.640 39.000 -0.436 0.000 1.008 89 F HN 0.005 nan 8.300 nan 0.000 0.480 90 Y N 0.511 120.929 120.300 0.196 0.000 2.571 90 Y HA 0.093 4.643 4.550 0.000 0.000 0.275 90 Y C 2.058 178.021 175.900 0.105 0.000 1.179 90 Y CA -0.024 58.153 58.100 0.127 0.000 1.242 90 Y CB -0.844 37.732 38.460 0.194 0.000 1.126 90 Y HN 0.235 nan 8.280 nan 0.000 0.524 91 Q N 0.690 120.634 119.800 0.240 0.000 2.297 91 Q HA -0.204 4.136 4.340 0.001 0.000 0.208 91 Q C 1.270 177.326 176.000 0.094 0.000 0.981 91 Q CA 1.465 57.406 55.803 0.229 0.000 0.876 91 Q CB -0.295 28.578 28.738 0.224 0.000 0.921 91 Q HN 0.379 nan 8.270 nan 0.000 0.446 92 K N 0.680 121.108 120.400 0.046 0.000 2.439 92 K HA -0.023 4.298 4.320 0.001 0.000 0.197 92 K C 1.308 177.934 176.600 0.044 0.000 1.041 92 K CA 0.870 57.164 56.287 0.012 0.000 0.970 92 K CB 0.202 32.683 32.500 -0.031 0.000 0.773 92 K HN 0.256 nan 8.250 nan 0.000 0.479 93 K N -0.185 120.273 120.400 0.096 0.000 2.367 93 K HA 0.103 4.424 4.320 0.001 0.000 0.194 93 K C 0.380 177.034 176.600 0.090 0.000 1.027 93 K CA 0.010 56.355 56.287 0.098 0.000 1.075 93 K CB 1.223 33.807 32.500 0.140 0.000 0.845 93 K HN 0.163 nan 8.250 nan 0.000 0.529 94 G N 0.841 109.703 108.800 0.104 0.000 2.350 94 G HA2 0.029 3.990 3.960 0.001 0.000 0.305 94 G HA3 0.029 3.990 3.960 0.001 0.000 0.305 94 G C -1.238 173.759 174.900 0.161 0.000 1.479 94 G CA -0.871 44.292 45.100 0.105 0.000 0.949 94 G HN 0.007 nan 8.290 nan 0.000 0.651 95 K N -0.114 120.382 120.400 0.159 0.000 2.619 95 K HA 0.144 4.465 4.320 0.001 0.000 0.201 95 K C 0.075 176.881 176.600 0.344 0.000 1.090 95 K CA -0.511 55.930 56.287 0.257 0.000 1.063 95 K CB 0.960 33.413 32.500 -0.078 0.000 0.810 95 K HN 0.619 nan 8.250 nan 0.000 0.506 96 H N 1.126 120.282 119.070 0.143 0.000 2.489 96 H HA 0.415 4.971 4.556 0.001 0.000 0.322 96 H C -0.948 174.422 175.328 0.070 0.000 1.091 96 H CA -0.390 55.712 56.048 0.091 0.000 1.291 96 H CB 0.775 30.564 29.762 0.044 0.000 1.436 96 H HN 0.012 nan 8.280 nan 0.000 0.480 97 I N 6.320 126.675 120.570 -0.358 0.000 2.608 97 I HA 0.275 4.446 4.170 0.001 0.000 0.295 97 I C -0.547 175.254 176.117 -0.527 0.000 1.049 97 I CA -0.774 60.307 61.300 -0.364 0.000 1.063 97 I CB 2.432 40.316 38.000 -0.194 0.000 1.248 97 I HN 0.462 nan 8.210 nan 0.000 0.424 98 I N 4.096 124.434 120.570 -0.386 0.000 2.433 98 I HA 0.551 4.721 4.170 0.001 0.000 0.292 98 I C -0.052 175.965 176.117 -0.166 0.000 1.001 98 I CA -0.218 60.912 61.300 -0.284 0.000 1.119 98 I CB 2.183 40.066 38.000 -0.196 0.000 1.289 98 I HN 0.557 nan 8.210 nan 0.000 0.438 99 T N 2.684 117.138 114.554 -0.166 0.000 2.618 99 T HA 0.448 4.798 4.350 0.001 0.000 0.293 99 T C -1.305 173.405 174.700 0.017 0.000 1.093 99 T CA -0.401 61.663 62.100 -0.060 0.000 1.061 99 T CB 1.992 70.815 68.868 -0.075 0.000 1.498 99 T HN 0.533 nan 8.240 nan 0.000 0.494 100 S N -0.311 115.449 115.700 0.099 0.000 2.503 100 S HA 0.456 4.926 4.470 0.001 0.000 0.301 100 S C 0.771 175.502 174.600 0.219 0.000 1.087 100 S CA -0.593 57.692 58.200 0.141 0.000 1.042 100 S CB 1.311 64.582 63.200 0.117 0.000 1.043 100 S HN 0.677 nan 8.310 nan 0.000 0.489 101 K N 1.271 121.799 120.400 0.212 0.000 2.280 101 K HA -0.058 4.263 4.320 0.001 0.000 0.202 101 K C 1.478 178.226 176.600 0.247 0.000 1.047 101 K CA 1.629 58.041 56.287 0.209 0.000 0.942 101 K CB -0.248 32.340 32.500 0.147 0.000 0.739 101 K HN 0.819 nan 8.250 nan 0.000 0.457 102 T N -1.289 113.388 114.554 0.205 0.000 3.122 102 T HA 0.097 4.447 4.350 0.001 0.000 0.250 102 T C 0.382 175.210 174.700 0.214 0.000 1.067 102 T CA -0.346 61.867 62.100 0.190 0.000 0.966 102 T CB 0.135 69.053 68.868 0.082 0.000 1.002 102 T HN -0.091 nan 8.240 nan 0.000 0.542 103 E N 2.061 122.409 120.200 0.245 0.000 2.422 103 E HA 0.099 4.449 4.350 0.001 0.000 0.260 103 E C -0.043 176.744 176.600 0.311 0.000 1.108 103 E CA -0.046 56.496 56.400 0.237 0.000 0.943 103 E CB 0.435 30.262 29.700 0.212 0.000 0.961 103 E HN 0.617 nan 8.360 nan 0.000 0.443 104 H N 1.535 120.715 119.070 0.183 0.000 2.757 104 H HA -0.013 4.544 4.556 0.001 0.000 0.370 104 H C 1.129 176.571 175.328 0.191 0.000 1.172 104 H CA 0.193 56.358 56.048 0.195 0.000 1.426 104 H CB 0.762 30.599 29.762 0.127 0.000 1.438 104 H HN 0.175 nan 8.280 nan 0.000 0.612 105 K N 3.152 123.406 120.400 -0.244 0.000 2.152 105 K HA -0.144 4.176 4.320 0.001 0.000 0.206 105 K C 2.012 178.656 176.600 0.074 0.000 1.048 105 K CA 1.201 57.422 56.287 -0.110 0.000 0.933 105 K CB -0.600 31.783 32.500 -0.194 0.000 0.721 105 K HN 0.710 nan 8.250 nan 0.000 0.447 106 A N 0.707 123.719 122.820 0.320 0.000 2.024 106 A HA -0.108 4.212 4.320 0.001 0.000 0.220 106 A C 2.391 180.069 177.584 0.157 0.000 1.164 106 A CA 1.464 53.655 52.037 0.256 0.000 0.643 106 A CB -0.268 18.914 19.000 0.304 0.000 0.806 106 A HN 0.085 nan 8.150 nan 0.000 0.451 107 V N -0.578 119.445 119.914 0.181 0.000 2.492 107 V HA -0.070 4.050 4.120 0.001 0.000 0.241 107 V C 2.440 178.604 176.094 0.117 0.000 1.041 107 V CA 1.202 63.581 62.300 0.132 0.000 1.057 107 V CB -0.530 31.396 31.823 0.173 0.000 0.711 107 V HN 0.536 nan 8.190 nan 0.000 0.468 108 L N -0.001 121.299 121.223 0.128 0.000 2.017 108 L HA -0.169 4.171 4.340 0.001 0.000 0.208 108 L C 2.242 179.161 176.870 0.082 0.000 1.073 108 L CA 1.611 56.530 54.840 0.132 0.000 0.745 108 L CB -0.677 41.386 42.059 0.007 0.000 0.894 108 L HN 0.335 nan 8.230 nan 0.000 0.432 109 D N -0.946 119.470 120.400 0.027 0.000 2.269 109 D HA -0.110 4.530 4.640 0.001 0.000 0.208 109 D C 2.145 178.465 176.300 0.034 0.000 0.963 109 D CA 1.038 55.046 54.000 0.013 0.000 0.864 109 D CB 0.025 40.823 40.800 -0.004 0.000 0.936 109 D HN 0.215 nan 8.370 nan 0.000 0.505 110 T N -0.393 114.184 114.554 0.039 0.000 2.812 110 T HA -0.095 4.256 4.350 0.001 0.000 0.264 110 T C 2.144 176.852 174.700 0.014 0.000 1.042 110 T CA 0.649 62.757 62.100 0.014 0.000 1.140 110 T CB -0.234 68.628 68.868 -0.010 0.000 0.870 110 T HN 0.235 nan 8.240 nan 0.000 0.445 111 C N 1.332 120.661 119.300 0.048 0.000 2.440 111 C HA 0.036 4.496 4.460 0.001 0.000 0.278 111 C C 2.811 177.882 174.990 0.135 0.000 1.295 111 C CA 0.348 59.402 59.018 0.060 0.000 1.738 111 C CB -0.938 26.846 27.740 0.074 0.000 1.987 111 C HN 0.542 nan 8.230 nan 0.000 0.492 112 R N 0.463 121.053 120.500 0.150 0.000 2.081 112 R HA -0.176 4.165 4.340 0.001 0.000 0.235 112 R C 2.236 178.589 176.300 0.090 0.000 1.131 112 R CA 1.519 57.692 56.100 0.123 0.000 0.960 112 R CB -0.396 29.934 30.300 0.050 0.000 0.856 112 R HN 0.451 nan 8.270 nan 0.000 0.436 113 Q N 1.199 121.038 119.800 0.065 0.000 2.119 113 Q HA -0.056 4.284 4.340 0.001 0.000 0.201 113 Q C 1.891 177.944 176.000 0.089 0.000 0.972 113 Q CA 1.458 57.297 55.803 0.060 0.000 0.847 113 Q CB -0.167 28.594 28.738 0.039 0.000 0.903 113 Q HN 0.346 nan 8.270 nan 0.000 0.433 114 L N 0.104 121.374 121.223 0.078 0.000 2.141 114 L HA -0.140 4.200 4.340 0.001 0.000 0.209 114 L C 2.255 179.289 176.870 0.273 0.000 1.094 114 L CA 1.276 56.196 54.840 0.134 0.000 0.763 114 L CB -0.374 41.630 42.059 -0.092 0.000 0.908 114 L HN 0.334 nan 8.230 nan 0.000 0.437 115 E N 0.412 120.726 120.200 0.190 0.000 2.077 115 E HA -0.225 4.125 4.350 0.001 0.000 0.193 115 E C 2.133 178.817 176.600 0.141 0.000 0.989 115 E CA 1.182 57.692 56.400 0.185 0.000 0.800 115 E CB -0.005 29.795 29.700 0.167 0.000 0.746 115 E HN 0.557 nan 8.360 nan 0.000 0.452 116 R N 0.752 121.322 120.500 0.115 0.000 2.280 116 R HA -0.011 4.330 4.340 0.001 0.000 0.207 116 R C 1.167 177.518 176.300 0.085 0.000 1.043 116 R CA 0.862 57.011 56.100 0.082 0.000 1.006 116 R CB -0.099 30.238 30.300 0.062 0.000 0.885 116 R HN 0.112 nan 8.270 nan 0.000 0.467 117 E N 0.365 120.647 120.200 0.136 0.000 2.465 117 E HA 0.111 4.461 4.350 0.001 0.000 0.191 117 E C 0.423 177.060 176.600 0.061 0.000 1.053 117 E CA 0.276 56.758 56.400 0.137 0.000 0.869 117 E CB 0.817 30.660 29.700 0.238 0.000 0.977 117 E HN 0.658 nan 8.360 nan 0.000 0.483 118 G N 0.773 109.595 108.800 0.037 0.000 2.184 118 G HA2 -0.237 3.724 3.960 0.001 0.000 0.206 118 G HA3 -0.237 3.724 3.960 0.001 0.000 0.206 118 G C -0.057 174.732 174.900 -0.184 0.000 0.995 118 G CA -0.549 44.491 45.100 -0.100 0.000 0.651 118 G HN 0.151 nan 8.290 nan 0.000 0.511 119 F N 1.192 121.164 119.950 0.037 0.000 2.371 119 F HA 0.611 5.138 4.527 0.001 0.000 0.329 119 F C 0.827 176.660 175.800 0.055 0.000 1.107 119 F CA -0.433 57.592 58.000 0.043 0.000 1.137 119 F CB 1.142 40.162 39.000 0.033 0.000 1.214 119 F HN 0.061 nan 8.300 nan 0.000 0.536 120 E N 1.631 121.991 120.200 0.266 0.000 2.151 120 E HA 0.544 4.894 4.350 0.001 0.000 0.275 120 E C -1.756 174.968 176.600 0.207 0.000 0.936 120 E CA -0.510 56.021 56.400 0.218 0.000 0.777 120 E CB 1.430 31.258 29.700 0.213 0.000 1.108 120 E HN 0.405 nan 8.360 nan 0.000 0.401 121 V N 3.829 123.812 119.914 0.116 0.000 2.531 121 V HA 0.273 4.393 4.120 0.001 0.000 0.301 121 V C -0.259 175.758 176.094 -0.129 0.000 1.034 121 V CA -0.775 61.459 62.300 -0.111 0.000 0.865 121 V CB 2.006 33.638 31.823 -0.319 0.000 0.995 121 V HN 0.716 nan 8.190 nan 0.000 0.424 122 T N 5.028 119.488 114.554 -0.157 0.000 2.733 122 T HA 0.485 4.836 4.350 0.001 0.000 0.294 122 T C -0.763 173.832 174.700 -0.176 0.000 0.956 122 T CA 0.017 62.107 62.100 -0.017 0.000 0.987 122 T CB 0.046 68.995 68.868 0.134 0.000 0.920 122 T HN 0.429 nan 8.240 nan 0.000 0.470 123 Y N 3.532 123.863 120.300 0.051 0.000 2.518 123 Y HA 0.383 4.934 4.550 0.001 0.000 0.344 123 Y C 0.559 176.484 175.900 0.042 0.000 0.982 123 Y CA -1.002 57.122 58.100 0.040 0.000 1.234 123 Y CB 0.144 38.623 38.460 0.031 0.000 1.114 123 Y HN 0.437 nan 8.280 nan 0.000 0.515 124 L N 3.522 124.826 121.223 0.134 0.000 2.426 124 L HA 0.420 4.761 4.340 0.001 0.000 0.271 124 L C 0.628 177.562 176.870 0.106 0.000 1.169 124 L CA -0.579 54.320 54.840 0.099 0.000 0.836 124 L CB 0.631 42.725 42.059 0.060 0.000 1.112 124 L HN 0.651 nan 8.230 nan 0.000 0.465 125 A N 5.743 128.613 122.820 0.083 0.000 2.331 125 A HA 0.633 4.954 4.320 0.001 0.000 0.283 125 A C -2.140 175.477 177.584 0.055 0.000 1.142 125 A CA -1.252 50.826 52.037 0.070 0.000 0.812 125 A CB 0.061 19.093 19.000 0.054 0.000 1.074 125 A HN 0.504 nan 8.150 nan 0.000 0.497 126 P HA 0.220 nan 4.420 nan 0.000 0.278 126 P C -0.607 176.711 177.300 0.029 0.000 1.266 126 P CA -0.347 62.777 63.100 0.041 0.000 0.807 126 P CB 0.707 32.432 31.700 0.042 0.000 1.094 127 Q N -0.214 119.601 119.800 0.026 0.000 2.396 127 Q HA 0.151 4.492 4.340 0.001 0.000 0.221 127 Q C 1.561 177.569 176.000 0.014 0.000 1.025 127 Q CA -0.386 55.429 55.803 0.020 0.000 0.946 127 Q CB 0.429 29.180 28.738 0.023 0.000 1.224 127 Q HN 0.292 nan 8.270 nan 0.000 0.539 128 R N 1.428 121.933 120.500 0.008 0.000 2.133 128 R HA -0.221 4.120 4.340 0.001 0.000 0.247 128 R C 1.466 177.763 176.300 -0.006 0.000 1.151 128 R CA 2.256 58.355 56.100 -0.002 0.000 0.971 128 R CB -0.186 30.112 30.300 -0.002 0.000 0.866 128 R HN 0.703 nan 8.270 nan 0.000 0.447 129 N N -1.062 117.641 118.700 0.006 0.000 2.461 129 N HA 0.056 4.797 4.740 0.001 0.000 0.188 129 N C 0.890 176.409 175.510 0.015 0.000 1.134 129 N CA 1.014 54.066 53.050 0.003 0.000 0.878 129 N CB 0.483 38.981 38.487 0.019 0.000 0.972 129 N HN 0.377 nan 8.380 nan 0.000 0.456 130 G N -0.047 108.764 108.800 0.019 0.000 2.195 130 G HA2 -0.218 3.742 3.960 0.001 0.000 0.246 130 G HA3 -0.218 3.742 3.960 0.001 0.000 0.246 130 G C -0.133 174.795 174.900 0.046 0.000 0.984 130 G CA 0.080 45.196 45.100 0.027 0.000 0.633 130 G HN 0.287 nan 8.290 nan 0.000 0.525 131 I N 2.189 122.791 120.570 0.054 0.000 2.575 131 I HA 0.273 4.443 4.170 0.001 0.000 0.285 131 I C 0.959 177.095 176.117 0.032 0.000 1.085 131 I CA -0.901 60.427 61.300 0.047 0.000 1.403 131 I CB 0.800 38.829 38.000 0.049 0.000 1.409 131 I HN -0.031 nan 8.210 nan 0.000 0.557 132 I N 4.926 125.511 120.570 0.025 0.000 2.416 132 I HA 0.024 4.194 4.170 0.001 0.000 0.288 132 I C 0.475 176.596 176.117 0.007 0.000 1.051 132 I CA -0.298 61.015 61.300 0.021 0.000 1.375 132 I CB 0.588 38.601 38.000 0.021 0.000 1.407 132 I HN 0.474 nan 8.210 nan 0.000 0.516 133 D N 7.016 127.421 120.400 0.009 0.000 2.342 133 D HA 0.042 4.683 4.640 0.001 0.000 0.260 133 D C 1.196 177.491 176.300 -0.008 0.000 1.278 133 D CA 0.006 54.007 54.000 0.002 0.000 0.910 133 D CB 0.766 41.571 40.800 0.008 0.000 1.079 133 D HN 0.409 nan 8.370 nan 0.000 0.496 134 L N 3.497 124.708 121.223 -0.019 0.000 2.261 134 L HA -0.161 4.180 4.340 0.001 0.000 0.216 134 L C 2.248 179.101 176.870 -0.028 0.000 1.114 134 L CA 0.899 55.719 54.840 -0.033 0.000 0.777 134 L CB -0.210 41.822 42.059 -0.045 0.000 0.910 134 L HN 0.384 nan 8.230 nan 0.000 0.440 135 K N -0.042 120.348 120.400 -0.017 0.000 2.155 135 K HA -0.119 4.201 4.320 0.001 0.000 0.203 135 K C 1.919 178.515 176.600 -0.006 0.000 1.052 135 K CA 0.929 57.209 56.287 -0.012 0.000 0.948 135 K CB 0.057 32.552 32.500 -0.008 0.000 0.728 135 K HN 0.411 nan 8.250 nan 0.000 0.448 136 E N 0.843 121.042 120.200 -0.002 0.000 2.072 136 E HA -0.177 4.173 4.350 0.001 0.000 0.190 136 E C 2.009 178.612 176.600 0.006 0.000 0.982 136 E CA 0.671 57.076 56.400 0.007 0.000 0.803 136 E CB -0.090 29.619 29.700 0.014 0.000 0.755 136 E HN 0.096 nan 8.360 nan 0.000 0.453 137 L N 2.041 123.260 121.223 -0.006 0.000 2.012 137 L HA -0.228 4.112 4.340 0.001 0.000 0.210 137 L C 2.324 179.185 176.870 -0.015 0.000 1.073 137 L CA 2.133 56.964 54.840 -0.015 0.000 0.748 137 L CB -0.621 41.413 42.059 -0.043 0.000 0.891 137 L HN 0.098 nan 8.230 nan 0.000 0.431 138 E N -0.417 119.770 120.200 -0.023 0.000 2.085 138 E HA -0.263 4.087 4.350 0.001 0.000 0.194 138 E C 1.991 178.589 176.600 -0.003 0.000 0.994 138 E CA 1.409 57.797 56.400 -0.020 0.000 0.801 138 E CB -0.269 29.416 29.700 -0.024 0.000 0.743 138 E HN 0.629 nan 8.360 nan 0.000 0.453 139 A N 0.690 123.512 122.820 0.003 0.000 2.067 139 A HA 0.049 4.369 4.320 0.001 0.000 0.219 139 A C 2.257 179.854 177.584 0.022 0.000 1.158 139 A CA 1.387 53.429 52.037 0.009 0.000 0.661 139 A CB -0.433 18.572 19.000 0.008 0.000 0.801 139 A HN 0.418 nan 8.150 nan 0.000 0.452 140 A N -0.761 122.082 122.820 0.038 0.000 2.072 140 A HA 0.300 4.621 4.320 0.001 0.000 0.216 140 A C 1.163 178.827 177.584 0.133 0.000 1.156 140 A CA 0.142 52.229 52.037 0.084 0.000 0.701 140 A CB -0.375 18.682 19.000 0.094 0.000 0.816 140 A HN 0.525 nan 8.150 nan 0.000 0.458 141 M N 1.168 120.815 119.600 0.077 0.000 2.217 141 M HA 0.250 4.730 4.480 0.001 0.000 0.352 141 M C 0.191 176.531 176.300 0.067 0.000 1.376 141 M CA 0.602 55.951 55.300 0.082 0.000 1.107 141 M CB 0.516 33.130 32.600 0.023 0.000 1.723 141 M HN 0.265 nan 8.290 nan 0.000 0.461 142 R N 1.319 121.877 120.500 0.096 0.000 2.960 142 R HA 0.345 4.686 4.340 0.001 0.000 0.249 142 R C 0.026 176.354 176.300 0.046 0.000 1.192 142 R CA -1.113 55.011 56.100 0.040 0.000 1.035 142 R CB 0.854 31.147 30.300 -0.012 0.000 1.234 142 R HN 0.563 nan 8.270 nan 0.000 0.493 143 D N 1.158 121.572 120.400 0.024 0.000 2.264 143 D HA -0.119 4.522 4.640 0.001 0.000 0.208 143 D C 0.620 176.943 176.300 0.038 0.000 0.966 143 D CA 1.363 55.378 54.000 0.024 0.000 0.864 143 D CB 0.063 40.870 40.800 0.012 0.000 0.933 143 D HN 0.509 nan 8.370 nan 0.000 0.499 144 D N -0.226 120.204 120.400 0.051 0.000 2.368 144 D HA -0.028 4.612 4.640 0.001 0.000 0.218 144 D C 0.044 176.424 176.300 0.132 0.000 1.112 144 D CA -0.071 53.973 54.000 0.073 0.000 0.834 144 D CB -0.400 40.431 40.800 0.053 0.000 0.953 144 D HN -0.227 nan 8.370 nan 0.000 0.505 145 T N 1.667 116.310 114.554 0.148 0.000 2.814 145 T HA 0.287 4.637 4.350 0.001 0.000 0.297 145 T C 1.508 176.244 174.700 0.060 0.000 0.956 145 T CA -0.432 61.764 62.100 0.159 0.000 1.123 145 T CB 1.014 69.979 68.868 0.161 0.000 0.902 145 T HN 0.262 nan 8.240 nan 0.000 0.528 146 I N 1.116 121.712 120.570 0.043 0.000 4.187 146 I HA 0.546 4.717 4.170 0.001 0.000 0.326 146 I C -0.158 175.934 176.117 -0.042 0.000 1.302 146 I CA -0.160 61.144 61.300 0.006 0.000 1.196 146 I CB 0.448 38.499 38.000 0.085 0.000 1.095 146 I HN 0.326 nan 8.210 nan 0.000 0.411 147 L N 1.299 122.497 121.223 -0.042 0.000 2.505 147 L HA 0.741 5.082 4.340 0.001 0.000 0.259 147 L C -1.577 175.266 176.870 -0.046 0.000 0.952 147 L CA -0.587 54.230 54.840 -0.038 0.000 0.840 147 L CB 2.383 44.418 42.059 -0.040 0.000 1.358 147 L HN -0.127 nan 8.230 nan 0.000 0.409 148 V N 2.395 122.334 119.914 0.042 0.000 2.789 148 V HA 0.784 4.904 4.120 0.001 0.000 0.311 148 V C -0.680 175.547 176.094 0.222 0.000 1.073 148 V CA -0.487 61.861 62.300 0.079 0.000 0.921 148 V CB 1.980 33.834 31.823 0.052 0.000 1.009 148 V HN 0.765 nan 8.190 nan 0.000 0.426 149 S N 5.081 120.884 115.700 0.172 0.000 2.721 149 S HA 0.687 5.157 4.470 0.001 0.000 0.264 149 S C -1.260 173.441 174.600 0.169 0.000 1.161 149 S CA -0.448 57.870 58.200 0.197 0.000 1.113 149 S CB 0.168 63.495 63.200 0.213 0.000 1.079 149 S HN 0.475 nan 8.310 nan 0.000 0.479 150 I N 5.969 126.671 120.570 0.221 0.000 2.466 150 I HA 0.382 4.553 4.170 0.001 0.000 0.289 150 I C 0.387 176.554 176.117 0.083 0.000 1.026 150 I CA -0.833 60.569 61.300 0.170 0.000 1.078 150 I CB 1.817 39.941 38.000 0.206 0.000 1.249 150 I HN 0.770 nan 8.210 nan 0.000 0.429 151 M N 3.852 123.490 119.600 0.063 0.000 2.240 151 M HA 0.267 4.747 4.480 0.001 0.000 0.333 151 M C 0.869 177.230 176.300 0.101 0.000 1.110 151 M CA 0.235 55.560 55.300 0.040 0.000 1.173 151 M CB 1.044 33.685 32.600 0.068 0.000 1.458 151 M HN 0.617 nan 8.290 nan 0.000 0.458 152 H N 1.517 120.569 119.070 -0.029 0.000 2.307 152 H HA 0.181 4.738 4.556 0.001 0.000 0.303 152 H C -0.460 174.867 175.328 -0.002 0.000 1.073 152 H CA 0.835 56.875 56.048 -0.014 0.000 1.338 152 H CB 0.614 30.360 29.762 -0.026 0.000 1.389 152 H HN 0.520 nan 8.280 nan 0.000 0.503 153 V N 1.406 121.360 119.914 0.065 0.000 2.531 153 V HA 0.080 4.201 4.120 0.001 0.000 0.301 153 V C -0.723 175.382 176.094 0.017 0.000 1.034 153 V CA -0.901 61.389 62.300 -0.017 0.000 0.865 153 V CB 1.567 33.325 31.823 -0.109 0.000 0.995 153 V HN 0.378 nan 8.190 nan 0.000 0.424 154 N N 3.693 122.408 118.700 0.024 0.000 2.497 154 N HA 0.096 4.837 4.740 0.001 0.000 0.271 154 N C 1.403 176.921 175.510 0.012 0.000 1.142 154 N CA -0.167 52.900 53.050 0.028 0.000 0.965 154 N CB 0.794 39.294 38.487 0.020 0.000 1.077 154 N HN 0.742 nan 8.380 nan 0.000 0.462 155 N N 3.237 121.956 118.700 0.032 0.000 2.381 155 N HA -0.164 4.577 4.740 0.001 0.000 0.182 155 N C 0.221 175.734 175.510 0.004 0.000 1.025 155 N CA 1.336 54.404 53.050 0.030 0.000 0.888 155 N CB -0.010 38.531 38.487 0.089 0.000 0.965 155 N HN 0.696 nan 8.380 nan 0.000 0.438 156 E N 0.541 120.725 120.200 -0.026 0.000 2.127 156 E HA 0.108 4.458 4.350 0.001 0.000 0.191 156 E C 1.807 178.372 176.600 -0.059 0.000 0.964 156 E CA 0.677 57.041 56.400 -0.061 0.000 0.832 156 E CB 0.246 29.872 29.700 -0.124 0.000 0.790 156 E HN 0.548 nan 8.360 nan 0.000 0.465 157 I N -3.741 116.796 120.570 -0.055 0.000 4.154 157 I HA 0.461 4.631 4.170 0.001 0.000 0.334 157 I C 1.236 177.324 176.117 -0.049 0.000 1.371 157 I CA 0.253 61.518 61.300 -0.059 0.000 1.110 157 I CB 0.764 38.723 38.000 -0.068 0.000 1.085 157 I HN 0.106 nan 8.210 nan 0.000 0.398 158 G N 2.225 111.007 108.800 -0.030 0.000 2.180 158 G HA2 -0.293 3.667 3.960 0.001 0.000 0.263 158 G HA3 -0.293 3.667 3.960 0.001 0.000 0.263 158 G C 0.346 175.246 174.900 0.001 0.000 0.989 158 G CA 0.510 45.596 45.100 -0.024 0.000 0.692 158 G HN 0.446 nan 8.290 nan 0.000 0.526 159 V N 0.158 120.086 119.914 0.023 0.000 2.763 159 V HA 0.437 4.557 4.120 0.001 0.000 0.306 159 V C 0.801 176.962 176.094 0.110 0.000 1.059 159 V CA 0.157 62.522 62.300 0.109 0.000 1.138 159 V CB 1.450 33.334 31.823 0.102 0.000 0.940 159 V HN 0.471 nan 8.190 nan 0.000 0.489 160 V N 6.935 126.942 119.914 0.155 0.000 2.435 160 V HA 0.483 4.603 4.120 0.001 0.000 0.290 160 V C -0.086 176.001 176.094 -0.011 0.000 1.030 160 V CA -0.728 61.599 62.300 0.046 0.000 0.881 160 V CB 1.634 33.459 31.823 0.004 0.000 0.983 160 V HN 0.894 nan 8.190 nan 0.000 0.445 161 Q N 1.735 121.576 119.800 0.069 0.000 2.226 161 Q HA 0.310 4.650 4.340 0.001 0.000 0.256 161 Q C -0.405 175.611 176.000 0.028 0.000 0.962 161 Q CA -0.667 55.156 55.803 0.033 0.000 0.887 161 Q CB 1.699 30.477 28.738 0.067 0.000 1.282 161 Q HN 0.679 nan 8.270 nan 0.000 0.449 162 D N 2.599 122.985 120.400 -0.023 0.000 2.545 162 D HA 0.035 4.675 4.640 0.001 0.000 0.227 162 D C 1.327 177.608 176.300 -0.032 0.000 1.150 162 D CA -0.129 53.850 54.000 -0.036 0.000 1.046 162 D CB -0.230 40.537 40.800 -0.055 0.000 1.098 162 D HN 0.597 nan 8.370 nan 0.000 0.502 163 I N -0.382 120.171 120.570 -0.029 0.000 2.361 163 I HA -0.196 3.974 4.170 0.001 0.000 0.251 163 I C 1.925 178.057 176.117 0.025 0.000 1.133 163 I CA 0.932 62.248 61.300 0.027 0.000 1.413 163 I CB -0.251 37.677 38.000 -0.119 0.000 1.073 163 I HN 0.146 nan 8.210 nan 0.000 0.424 164 A N 1.636 124.434 122.820 -0.036 0.000 1.877 164 A HA -0.015 4.305 4.320 0.001 0.000 0.216 164 A C 2.594 180.151 177.584 -0.044 0.000 1.186 164 A CA 2.060 54.080 52.037 -0.029 0.000 0.620 164 A CB -1.041 17.938 19.000 -0.034 0.000 0.822 164 A HN 0.598 nan 8.150 nan 0.000 0.443 165 A N -0.296 122.487 122.820 -0.061 0.000 1.930 165 A HA -0.001 4.319 4.320 0.001 0.000 0.217 165 A C 2.105 179.609 177.584 -0.132 0.000 1.175 165 A CA 1.371 53.361 52.037 -0.078 0.000 0.627 165 A CB -0.558 18.402 19.000 -0.067 0.000 0.815 165 A HN 0.490 nan 8.150 nan 0.000 0.443 166 I N -0.286 120.169 120.570 -0.190 0.000 2.226 166 I HA -0.190 3.981 4.170 0.001 0.000 0.245 166 I C 2.679 178.485 176.117 -0.518 0.000 1.100 166 I CA 1.075 62.145 61.300 -0.384 0.000 1.374 166 I CB -0.574 37.114 38.000 -0.519 0.000 1.057 166 I HN 0.398 nan 8.210 nan 0.000 0.413 167 G N 0.374 108.970 108.800 -0.339 0.000 2.418 167 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 167 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 167 G C 1.540 176.385 174.900 -0.092 0.000 1.158 167 G CA 0.439 45.468 45.100 -0.119 0.000 0.771 167 G HN 0.284 nan 8.290 nan 0.000 0.545 168 E N 0.319 120.469 120.200 -0.083 0.000 2.058 168 E HA -0.126 4.224 4.350 0.001 0.000 0.194 168 E C 2.623 179.178 176.600 -0.076 0.000 0.997 168 E CA 0.929 57.293 56.400 -0.060 0.000 0.801 168 E CB -0.373 29.296 29.700 -0.052 0.000 0.746 168 E HN 0.475 nan 8.360 nan 0.000 0.450 169 M N -0.003 119.529 119.600 -0.112 0.000 2.108 169 M HA -0.199 4.281 4.480 0.001 0.000 0.261 169 M C 2.624 178.862 176.300 -0.103 0.000 1.066 169 M CA 1.262 56.498 55.300 -0.107 0.000 1.107 169 M CB -0.377 32.143 32.600 -0.133 0.000 1.356 169 M HN 0.166 nan 8.290 nan 0.000 0.406 170 C N -0.678 118.537 119.300 -0.141 0.000 2.462 170 C HA -0.107 4.353 4.460 0.001 0.000 0.278 170 C C 2.761 177.720 174.990 -0.051 0.000 1.253 170 C CA 0.819 59.776 59.018 -0.103 0.000 1.713 170 C CB -0.956 26.713 27.740 -0.118 0.000 2.049 170 C HN 0.501 nan 8.230 nan 0.000 0.477 171 R N 1.594 122.073 120.500 -0.035 0.000 2.091 171 R HA -0.091 4.249 4.340 0.001 0.000 0.238 171 R C 2.115 178.402 176.300 -0.021 0.000 1.136 171 R CA 1.975 58.066 56.100 -0.016 0.000 0.959 171 R CB -0.656 29.642 30.300 -0.003 0.000 0.856 171 R HN 0.476 nan 8.270 nan 0.000 0.437 172 A N 0.017 122.821 122.820 -0.028 0.000 2.019 172 A HA -0.113 4.207 4.320 0.001 0.000 0.219 172 A C 1.889 179.460 177.584 -0.022 0.000 1.164 172 A CA 1.523 53.547 52.037 -0.023 0.000 0.644 172 A CB -0.278 18.706 19.000 -0.028 0.000 0.805 172 A HN 0.339 nan 8.150 nan 0.000 0.449 173 R N -1.724 118.759 120.500 -0.028 0.000 2.362 173 R HA 0.262 4.602 4.340 0.001 0.000 0.227 173 R C 1.017 177.304 176.300 -0.023 0.000 0.905 173 R CA 0.479 56.566 56.100 -0.022 0.000 1.067 173 R CB 0.164 30.449 30.300 -0.025 0.000 1.078 173 R HN 0.614 nan 8.270 nan 0.000 0.516 174 G N 1.761 110.545 108.800 -0.028 0.000 2.221 174 G HA2 -0.274 3.686 3.960 0.001 0.000 0.265 174 G HA3 -0.274 3.686 3.960 0.001 0.000 0.265 174 G C 0.042 174.904 174.900 -0.063 0.000 1.041 174 G CA 0.004 45.082 45.100 -0.037 0.000 0.807 174 G HN 0.244 nan 8.290 nan 0.000 0.502 175 I N 0.940 121.477 120.570 -0.056 0.000 2.392 175 I HA 0.347 4.517 4.170 0.001 0.000 0.295 175 I C 0.754 176.837 176.117 -0.058 0.000 0.985 175 I CA -1.292 59.969 61.300 -0.065 0.000 1.221 175 I CB 1.176 39.149 38.000 -0.045 0.000 1.366 175 I HN -0.107 nan 8.210 nan 0.000 0.467 176 I N 5.917 126.431 120.570 -0.093 0.000 2.496 176 I HA -0.002 4.169 4.170 0.001 0.000 0.285 176 I C -0.413 175.760 176.117 0.094 0.000 1.080 176 I CA 0.024 61.293 61.300 -0.053 0.000 1.404 176 I CB 0.139 38.061 38.000 -0.130 0.000 1.403 176 I HN 0.418 nan 8.210 nan 0.000 0.539 177 Y N 7.089 127.367 120.300 -0.036 0.000 2.328 177 Y HA 0.324 4.874 4.550 0.000 0.000 0.333 177 Y C -0.267 175.651 175.900 0.030 0.000 0.958 177 Y CA -0.878 57.213 58.100 -0.015 0.000 1.167 177 Y CB 0.513 38.953 38.460 -0.034 0.000 1.151 177 Y HN 0.561 nan 8.280 nan 0.000 0.470 178 H N 5.668 124.567 119.070 -0.284 0.000 2.457 178 H HA 0.707 5.263 4.556 0.001 0.000 0.335 178 H C -1.718 173.247 175.328 -0.605 0.000 1.115 178 H CA -0.659 55.164 56.048 -0.376 0.000 1.219 178 H CB 1.754 31.410 29.762 -0.177 0.000 1.471 178 H HN 0.522 nan 8.280 nan 0.000 0.491 179 V N 5.056 124.234 119.914 -1.228 0.000 2.531 179 V HA 0.038 4.159 4.120 0.001 0.000 0.301 179 V C -0.224 175.364 176.094 -0.844 0.000 1.034 179 V CA -0.885 60.856 62.300 -0.931 0.000 0.865 179 V CB 1.617 33.057 31.823 -0.639 0.000 0.995 179 V HN 0.770 nan 8.190 nan 0.000 0.424 180 D N 4.383 124.469 120.400 -0.522 0.000 2.365 180 D HA 0.426 5.066 4.640 0.001 0.000 0.237 180 D C 0.456 176.710 176.300 -0.077 0.000 1.190 180 D CA -0.145 53.726 54.000 -0.215 0.000 0.867 180 D CB 1.726 42.509 40.800 -0.029 0.000 1.050 180 D HN 0.652 nan 8.370 nan 0.000 0.491 181 A N 3.222 126.034 122.820 -0.014 0.000 2.610 181 A HA 0.159 4.479 4.320 0.001 0.000 0.286 181 A C 1.641 179.313 177.584 0.147 0.000 1.306 181 A CA -0.336 51.779 52.037 0.130 0.000 0.942 181 A CB -0.049 19.100 19.000 0.247 0.000 1.112 181 A HN 0.523 nan 8.150 nan 0.000 0.527 182 T N 0.207 114.808 114.554 0.078 0.000 2.803 182 T HA -0.141 4.210 4.350 0.001 0.000 0.269 182 T C 1.657 176.350 174.700 -0.012 0.000 1.052 182 T CA 1.488 63.617 62.100 0.049 0.000 1.136 182 T CB -0.083 68.769 68.868 -0.027 0.000 0.864 182 T HN 0.493 nan 8.240 nan 0.000 0.467 183 Q N 0.501 120.286 119.800 -0.026 0.000 2.360 183 Q HA 0.165 4.506 4.340 0.001 0.000 0.202 183 Q C 2.301 178.247 176.000 -0.090 0.000 0.915 183 Q CA 0.506 56.275 55.803 -0.058 0.000 0.943 183 Q CB 0.333 29.045 28.738 -0.044 0.000 1.064 183 Q HN 0.694 nan 8.270 nan 0.000 0.511 184 S N -1.569 114.080 115.700 -0.086 0.000 2.527 184 S HA 0.096 4.566 4.470 0.001 0.000 0.227 184 S C 0.979 175.505 174.600 -0.123 0.000 1.059 184 S CA -0.279 57.817 58.200 -0.174 0.000 0.919 184 S CB -0.045 62.944 63.200 -0.353 0.000 0.805 184 S HN -0.025 nan 8.310 nan 0.000 0.500 185 V N 3.092 122.959 119.914 -0.078 0.000 2.617 185 V HA 0.429 4.549 4.120 0.001 0.000 0.304 185 V C 1.718 177.644 176.094 -0.280 0.000 1.040 185 V CA 1.116 63.300 62.300 -0.195 0.000 1.149 185 V CB -0.337 31.328 31.823 -0.262 0.000 0.914 185 V HN 0.868 nan 8.190 nan 0.000 0.487 186 G N 4.112 112.737 108.800 -0.292 0.000 2.205 186 G HA2 -0.287 3.674 3.960 0.001 0.000 0.261 186 G HA3 -0.287 3.674 3.960 0.001 0.000 0.261 186 G C 0.824 175.635 174.900 -0.149 0.000 0.980 186 G CA 0.705 45.655 45.100 -0.250 0.000 0.632 186 G HN 0.682 nan 8.290 nan 0.000 0.533 187 K N -1.049 119.268 120.400 -0.138 0.000 2.380 187 K HA 0.460 4.780 4.320 0.001 0.000 0.200 187 K C 0.848 177.383 176.600 -0.109 0.000 1.201 187 K CA 0.204 56.425 56.287 -0.110 0.000 0.916 187 K CB 0.604 33.038 32.500 -0.110 0.000 1.187 187 K HN 0.315 nan 8.250 nan 0.000 0.498 188 L N 2.356 123.503 121.223 -0.127 0.000 2.342 188 L HA 0.437 4.777 4.340 0.001 0.000 0.271 188 L C -2.603 174.238 176.870 -0.049 0.000 1.008 188 L CA -2.437 52.341 54.840 -0.104 0.000 0.818 188 L CB 1.682 43.622 42.059 -0.198 0.000 1.296 188 L HN -0.216 nan 8.230 nan 0.000 0.427 189 P HA 0.260 nan 4.420 nan 0.000 0.271 189 P C -1.004 176.312 177.300 0.028 0.000 1.216 189 P CA 0.287 63.381 63.100 -0.011 0.000 0.771 189 P CB 0.536 32.230 31.700 -0.010 0.000 0.864 190 I N 2.701 123.265 120.570 -0.010 0.000 2.512 190 I HA 0.285 4.455 4.170 0.001 0.000 0.287 190 I C -0.579 175.503 176.117 -0.057 0.000 1.069 190 I CA -0.381 60.910 61.300 -0.015 0.000 1.056 190 I CB 2.191 40.185 38.000 -0.011 0.000 1.229 190 I HN 0.178 nan 8.210 nan 0.000 0.429 191 D N 6.919 127.283 120.400 -0.061 0.000 2.389 191 D HA 0.229 4.869 4.640 0.001 0.000 0.256 191 D C 0.586 176.834 176.300 -0.087 0.000 1.239 191 D CA -0.415 53.545 54.000 -0.067 0.000 0.925 191 D CB 1.405 42.180 40.800 -0.042 0.000 1.145 191 D HN 0.255 nan 8.370 nan 0.000 0.542 192 L N 2.301 123.439 121.223 -0.142 0.000 2.362 192 L HA -0.091 4.250 4.340 0.001 0.000 0.219 192 L C 2.223 179.051 176.870 -0.071 0.000 1.134 192 L CA 1.013 55.742 54.840 -0.186 0.000 0.807 192 L CB -1.362 40.416 42.059 -0.469 0.000 0.927 192 L HN 0.414 nan 8.230 nan 0.000 0.447 193 S N -1.600 114.076 115.700 -0.040 0.000 2.481 193 S HA -0.115 4.356 4.470 0.001 0.000 0.231 193 S C 1.630 176.228 174.600 -0.003 0.000 0.996 193 S CA 0.491 58.689 58.200 -0.004 0.000 0.942 193 S CB 0.143 63.341 63.200 -0.002 0.000 0.768 193 S HN 0.450 nan 8.310 nan 0.000 0.520 194 Q N -0.015 119.775 119.800 -0.016 0.000 2.499 194 Q HA 0.395 4.735 4.340 0.001 0.000 0.213 194 Q C 0.160 176.154 176.000 -0.011 0.000 0.929 194 Q CA -0.123 55.673 55.803 -0.012 0.000 0.904 194 Q CB -0.600 28.128 28.738 -0.016 0.000 1.052 194 Q HN 0.412 nan 8.270 nan 0.000 0.589 195 L N 2.792 123.999 121.223 -0.026 0.000 2.578 195 L HA -0.073 4.267 4.340 0.001 0.000 0.279 195 L C 0.499 177.375 176.870 0.010 0.000 1.227 195 L CA 1.029 55.855 54.840 -0.023 0.000 0.900 195 L CB 0.182 42.204 42.059 -0.062 0.000 1.144 195 L HN -0.003 nan 8.230 nan 0.000 0.496 196 K N 3.338 123.759 120.400 0.036 0.000 2.758 196 K HA 0.293 4.613 4.320 0.001 0.000 0.250 196 K C -0.946 175.736 176.600 0.136 0.000 1.268 196 K CA -0.217 56.111 56.287 0.067 0.000 1.228 196 K CB 0.226 32.752 32.500 0.044 0.000 1.715 196 K HN 0.290 nan 8.250 nan 0.000 0.334 197 V N 1.340 121.322 119.914 0.113 0.000 2.459 197 V HA 0.094 4.214 4.120 0.001 0.000 0.295 197 V C 0.505 176.692 176.094 0.155 0.000 1.029 197 V CA -0.582 61.775 62.300 0.095 0.000 0.874 197 V CB 1.710 33.489 31.823 -0.073 0.000 0.985 197 V HN 0.480 nan 8.190 nan 0.000 0.438 198 D N 3.340 123.805 120.400 0.108 0.000 2.338 198 D HA 0.202 4.842 4.640 0.001 0.000 0.208 198 D C 0.092 176.417 176.300 0.042 0.000 0.997 198 D CA 0.840 54.895 54.000 0.091 0.000 0.880 198 D CB 1.061 41.879 40.800 0.031 0.000 0.980 198 D HN 0.287 nan 8.370 nan 0.000 0.509 199 L N 0.705 121.958 121.223 0.049 0.000 2.436 199 L HA 0.501 4.841 4.340 0.001 0.000 0.268 199 L C -0.813 176.086 176.870 0.048 0.000 0.974 199 L CA -0.428 54.446 54.840 0.056 0.000 0.826 199 L CB 3.017 45.117 42.059 0.068 0.000 1.291 199 L HN -0.185 nan 8.230 nan 0.000 0.406 200 M N 2.028 121.633 119.600 0.008 0.000 2.271 200 M HA 0.462 4.942 4.480 0.001 0.000 0.285 200 M C -1.353 174.573 176.300 -0.623 0.000 1.059 200 M CA -0.152 54.970 55.300 -0.297 0.000 0.940 200 M CB 2.296 34.743 32.600 -0.256 0.000 1.636 200 M HN 0.566 nan 8.290 nan 0.000 0.460 201 S N 4.452 119.894 115.700 -0.430 0.000 2.525 201 S HA 0.738 5.209 4.470 0.001 0.000 0.278 201 S C -1.132 173.273 174.600 -0.325 0.000 1.234 201 S CA -0.279 57.718 58.200 -0.339 0.000 1.058 201 S CB 0.500 63.700 63.200 0.000 0.000 0.983 201 S HN 0.545 nan 8.310 nan 0.000 0.495 202 F N 0.367 120.367 119.950 0.084 0.000 2.599 202 F HA 0.652 5.179 4.527 0.000 0.000 0.311 202 F C 0.450 176.321 175.800 0.118 0.000 1.076 202 F CA -0.951 57.122 58.000 0.123 0.000 0.937 202 F CB 2.025 41.156 39.000 0.217 0.000 1.282 202 F HN 0.530 nan 8.300 nan 0.000 0.460 203 S N -0.211 115.695 115.700 0.343 0.000 2.810 203 S HA 0.763 5.234 4.470 0.001 0.000 0.315 203 S C 0.435 175.197 174.600 0.270 0.000 1.138 203 S CA 0.089 58.424 58.200 0.225 0.000 0.889 203 S CB 1.548 64.801 63.200 0.089 0.000 1.236 203 S HN 0.843 nan 8.310 nan 0.000 0.548 204 G N -0.287 108.648 108.800 0.225 0.000 2.798 204 G HA2 0.065 4.025 3.960 0.001 0.000 0.200 204 G HA3 0.065 4.025 3.960 0.001 0.000 0.200 204 G C 0.878 175.884 174.900 0.175 0.000 1.092 204 G CA 0.557 45.801 45.100 0.240 0.000 0.800 204 G HN 0.933 nan 8.290 nan 0.000 0.566 205 H N -0.027 119.085 119.070 0.071 0.000 2.563 205 H HA 0.328 4.884 4.556 0.001 0.000 0.272 205 H C 1.656 176.969 175.328 -0.024 0.000 1.005 205 H CA 0.632 56.697 56.048 0.029 0.000 1.171 205 H CB 0.353 30.132 29.762 0.028 0.000 1.351 205 H HN 0.091 nan 8.280 nan 0.000 0.602 206 K N 0.394 120.571 120.400 -0.371 0.000 2.367 206 K HA 0.138 4.458 4.320 0.001 0.000 0.194 206 K C 0.249 176.669 176.600 -0.300 0.000 1.027 206 K CA 0.076 56.162 56.287 -0.334 0.000 1.075 206 K CB 0.743 33.065 32.500 -0.296 0.000 0.845 206 K HN 0.384 nan 8.250 nan 0.000 0.529 207 I N -0.102 120.328 120.570 -0.233 0.000 3.083 207 I HA 0.111 4.281 4.170 0.001 0.000 0.336 207 I C -1.070 175.050 176.117 0.005 0.000 1.497 207 I CA -0.563 60.621 61.300 -0.192 0.000 0.936 207 I CB -0.277 37.649 38.000 -0.123 0.000 1.671 207 I HN 0.157 nan 8.210 nan 0.000 0.535 208 Y N -0.520 119.853 120.300 0.121 0.000 4.490 208 Y HA -0.227 4.324 4.550 0.001 0.000 0.233 208 Y C 1.039 177.033 175.900 0.156 0.000 1.101 208 Y CA 0.527 58.724 58.100 0.161 0.000 2.010 208 Y CB -2.015 36.535 38.460 0.150 0.000 1.622 208 Y HN 0.404 nan 8.280 nan 0.000 0.675 209 G N -0.149 108.777 108.800 0.209 0.000 2.601 209 G HA2 0.717 4.677 3.960 0.001 0.000 0.317 209 G HA3 0.717 4.677 3.960 0.001 0.000 0.317 209 G C -2.640 172.360 174.900 0.167 0.000 1.246 209 G CA -1.629 43.587 45.100 0.194 0.000 1.012 209 G HN -0.022 nan 8.290 nan 0.000 0.494 210 P HA 0.253 nan 4.420 nan 0.000 0.277 210 P C -0.572 176.787 177.300 0.097 0.000 1.240 210 P CA -0.331 62.823 63.100 0.091 0.000 0.798 210 P CB 1.575 33.299 31.700 0.039 0.000 0.979 211 K N 0.332 120.752 120.400 0.033 0.000 2.180 211 K HA 0.380 4.700 4.320 0.001 0.000 0.251 211 K C 1.116 177.691 176.600 -0.043 0.000 1.014 211 K CA 0.425 56.658 56.287 -0.090 0.000 0.913 211 K CB -0.322 32.019 32.500 -0.266 0.000 1.008 211 K HN 0.815 nan 8.250 nan 0.000 0.490 212 G N 0.466 109.241 108.800 -0.042 0.000 2.136 212 G HA2 -0.235 3.725 3.960 0.001 0.000 0.242 212 G HA3 -0.235 3.725 3.960 0.001 0.000 0.242 212 G C -0.427 174.472 174.900 -0.002 0.000 0.989 212 G CA 0.151 45.242 45.100 -0.016 0.000 0.682 212 G HN 0.422 nan 8.290 nan 0.000 0.522 213 I N -0.312 120.280 120.570 0.036 0.000 2.827 213 I HA 0.843 5.013 4.170 0.001 0.000 0.298 213 I C 0.185 176.367 176.117 0.109 0.000 1.235 213 I CA -0.032 61.289 61.300 0.035 0.000 1.021 213 I CB 1.953 39.933 38.000 -0.034 0.000 1.259 213 I HN 0.827 nan 8.210 nan 0.000 0.427 214 G N 3.934 112.819 108.800 0.141 0.000 2.606 214 G HA2 0.946 4.907 3.960 0.001 0.000 0.300 214 G HA3 0.946 4.907 3.960 0.001 0.000 0.300 214 G C -2.186 172.837 174.900 0.204 0.000 1.360 214 G CA -0.117 45.087 45.100 0.173 0.000 0.783 214 G HN 1.106 nan 8.290 nan 0.000 0.484 215 A N -1.286 121.633 122.820 0.165 0.000 2.609 215 A HA 0.820 5.140 4.320 0.001 0.000 0.291 215 A C -2.122 175.437 177.584 -0.043 0.000 1.096 215 A CA -0.567 51.513 52.037 0.072 0.000 0.684 215 A CB 1.999 21.039 19.000 0.068 0.000 1.282 215 A HN 1.893 nan 8.150 nan 0.000 0.412 216 L N 0.840 121.991 121.223 -0.120 0.000 2.376 216 L HA 0.636 4.976 4.340 0.001 0.000 0.275 216 L C -1.225 175.545 176.870 -0.167 0.000 0.987 216 L CA -0.460 54.261 54.840 -0.199 0.000 0.828 216 L CB 1.472 43.442 42.059 -0.148 0.000 1.249 216 L HN 0.762 nan 8.230 nan 0.000 0.409 217 Y N 5.399 125.493 120.300 -0.345 0.000 2.359 217 Y HA 0.622 5.172 4.550 0.000 0.000 0.334 217 Y C -1.018 174.800 175.900 -0.137 0.000 1.058 217 Y CA -0.345 57.656 58.100 -0.164 0.000 1.244 217 Y CB 1.073 39.468 38.460 -0.108 0.000 1.187 217 Y HN 0.375 nan 8.280 nan 0.000 0.510 218 V N 8.265 127.686 119.914 -0.820 0.000 2.380 218 V HA 0.326 4.447 4.120 0.001 0.000 0.286 218 V C -0.121 175.458 176.094 -0.858 0.000 1.015 218 V CA -1.104 60.795 62.300 -0.670 0.000 0.834 218 V CB 1.051 32.658 31.823 -0.360 0.000 1.009 218 V HN 0.808 nan 8.190 nan 0.000 0.428 219 R N 3.384 123.382 120.500 -0.835 0.000 2.537 219 R HA 0.068 4.409 4.340 0.001 0.000 0.281 219 R C 1.258 177.426 176.300 -0.221 0.000 0.988 219 R CA 0.327 56.161 56.100 -0.444 0.000 1.077 219 R CB 0.382 30.630 30.300 -0.087 0.000 0.932 219 R HN 0.709 nan 8.270 nan 0.000 0.409 220 R N 2.562 122.986 120.500 -0.126 0.000 2.173 220 R HA 0.033 4.373 4.340 0.001 0.000 0.208 220 R C -0.081 176.202 176.300 -0.029 0.000 1.035 220 R CA 0.885 56.940 56.100 -0.075 0.000 1.004 220 R CB 0.301 30.574 30.300 -0.046 0.000 0.917 220 R HN 0.501 nan 8.270 nan 0.000 0.462 221 K N 0.942 121.342 120.400 0.001 0.000 2.652 221 K HA 0.317 4.637 4.320 0.001 0.000 0.249 221 K C -2.789 173.829 176.600 0.030 0.000 0.986 221 K CA -1.803 54.493 56.287 0.015 0.000 0.867 221 K CB 1.952 34.463 32.500 0.018 0.000 1.201 221 K HN -0.158 nan 8.250 nan 0.000 0.450 222 P HA 0.092 nan 4.420 nan 0.000 0.268 222 P C -1.015 176.287 177.300 0.005 0.000 1.204 222 P CA -0.455 62.654 63.100 0.016 0.000 0.768 222 P CB 0.537 32.248 31.700 0.018 0.000 0.842 223 R N 2.743 123.244 120.500 0.001 0.000 2.486 223 R HA 0.143 4.484 4.340 0.001 0.000 0.303 223 R C -0.844 175.450 176.300 -0.011 0.000 0.958 223 R CA 0.599 56.688 56.100 -0.019 0.000 1.077 223 R CB -0.505 29.788 30.300 -0.012 0.000 0.921 223 R HN 0.221 nan 8.270 nan 0.000 0.406 224 V N 6.006 125.886 119.914 -0.056 0.000 2.667 224 V HA 0.589 4.709 4.120 0.001 0.000 0.308 224 V C 0.290 176.295 176.094 -0.149 0.000 1.048 224 V CA -0.722 61.558 62.300 -0.033 0.000 0.928 224 V CB 1.958 33.742 31.823 -0.065 0.000 1.004 224 V HN 0.765 nan 8.190 nan 0.000 0.444 225 R N 3.594 123.950 120.500 -0.239 0.000 2.837 225 R HA 0.821 5.162 4.340 0.001 0.000 0.271 225 R C -1.271 174.563 176.300 -0.777 0.000 0.993 225 R CA -0.756 54.919 56.100 -0.707 0.000 0.931 225 R CB 2.658 32.151 30.300 -1.344 0.000 1.206 225 R HN 0.814 nan 8.270 nan 0.000 0.474 226 I N -2.653 117.550 120.570 -0.612 0.000 2.994 226 I HA 0.485 4.656 4.170 0.001 0.000 0.306 226 I C -0.823 175.221 176.117 -0.122 0.000 1.195 226 I CA -1.091 60.042 61.300 -0.278 0.000 1.001 226 I CB 2.658 40.567 38.000 -0.153 0.000 1.244 226 I HN 0.420 nan 8.210 nan 0.000 0.437 227 E N 2.857 123.085 120.200 0.048 0.000 2.227 227 E HA 0.519 4.870 4.350 0.001 0.000 0.282 227 E C -0.131 176.471 176.600 0.004 0.000 1.015 227 E CA -0.757 55.697 56.400 0.090 0.000 0.823 227 E CB 1.886 31.669 29.700 0.138 0.000 1.081 227 E HN 0.749 nan 8.360 nan 0.000 0.396 228 A N 2.812 125.610 122.820 -0.036 0.000 2.520 228 A HA -0.045 4.276 4.320 0.001 0.000 0.235 228 A C 0.718 178.187 177.584 -0.192 0.000 1.065 228 A CA 0.094 52.034 52.037 -0.161 0.000 0.764 228 A CB 0.382 19.216 19.000 -0.278 0.000 1.002 228 A HN 0.608 nan 8.150 nan 0.000 0.502 229 Q N -0.120 119.561 119.800 -0.198 0.000 2.280 229 Q HA 0.213 4.554 4.340 0.001 0.000 0.228 229 Q C -0.544 175.365 176.000 -0.153 0.000 0.857 229 Q CA 0.388 56.130 55.803 -0.101 0.000 0.939 229 Q CB 0.520 29.231 28.738 -0.044 0.000 1.114 229 Q HN 0.736 nan 8.270 nan 0.000 0.514 230 M N 0.924 120.352 119.600 -0.287 0.000 2.085 230 M HA 0.287 4.768 4.480 0.001 0.000 0.309 230 M C -1.471 174.632 176.300 -0.328 0.000 0.947 230 M CA -0.244 54.946 55.300 -0.184 0.000 0.918 230 M CB 1.062 33.619 32.600 -0.071 0.000 1.504 230 M HN -0.018 nan 8.290 nan 0.000 0.420 231 H N 1.671 120.752 119.070 0.018 0.000 2.533 231 H HA 0.853 5.409 4.556 0.001 0.000 0.343 231 H C 0.254 175.589 175.328 0.012 0.000 1.160 231 H CA -0.373 55.678 56.048 0.005 0.000 1.218 231 H CB 1.698 31.459 29.762 -0.001 0.000 1.566 231 H HN 0.816 nan 8.280 nan 0.000 0.522 232 G N -0.023 108.837 108.800 0.100 0.000 2.441 232 G HA2 0.368 4.328 3.960 0.001 0.000 0.233 232 G HA3 0.368 4.328 3.960 0.001 0.000 0.233 232 G C 0.524 175.392 174.900 -0.053 0.000 1.703 232 G CA -0.098 45.036 45.100 0.057 0.000 1.020 232 G HN 1.198 nan 8.290 nan 0.000 0.600 233 G N -0.527 108.171 108.800 -0.171 0.000 2.316 233 G HA2 0.390 4.351 3.960 0.001 0.000 0.203 233 G HA3 0.390 4.351 3.960 0.001 0.000 0.203 233 G C 1.876 176.440 174.900 -0.559 0.000 0.999 233 G CA 1.340 46.170 45.100 -0.449 0.000 0.649 233 G HN 2.587 nan 8.290 nan 0.000 0.489 234 G N -0.065 108.501 108.800 -0.390 0.000 2.176 234 G HA2 -0.223 3.738 3.960 0.001 0.000 0.252 234 G HA3 -0.223 3.738 3.960 0.001 0.000 0.252 234 G C 0.246 175.023 174.900 -0.205 0.000 1.024 234 G CA 1.173 46.139 45.100 -0.224 0.000 0.755 234 G HN 1.372 nan 8.290 nan 0.000 0.507 235 H N -0.191 118.883 119.070 0.007 0.000 2.801 235 H HA 0.430 4.986 4.556 0.001 0.000 0.377 235 H C 1.000 176.330 175.328 0.003 0.000 1.304 235 H CA 0.388 56.443 56.048 0.012 0.000 1.451 235 H CB 0.377 30.152 29.762 0.021 0.000 1.474 235 H HN 0.222 nan 8.280 nan 0.000 0.620 236 E N 1.054 121.348 120.200 0.156 0.000 2.297 236 E HA -0.297 4.053 4.350 0.001 0.000 0.228 236 E C -0.406 176.204 176.600 0.016 0.000 1.213 236 E CA 0.671 57.116 56.400 0.075 0.000 0.712 236 E CB -1.145 28.593 29.700 0.064 0.000 1.202 236 E HN 0.698 nan 8.360 nan 0.000 0.376 237 R N -1.595 118.915 120.500 0.017 0.000 3.422 237 R HA -0.269 4.072 4.340 0.001 0.000 0.267 237 R C 1.063 177.344 176.300 -0.032 0.000 1.074 237 R CA 1.130 57.223 56.100 -0.013 0.000 0.718 237 R CB -2.233 28.048 30.300 -0.032 0.000 1.157 237 R HN 0.819 nan 8.270 nan 0.000 0.440 238 G N -0.717 108.065 108.800 -0.030 0.000 2.189 238 G HA2 -0.378 3.583 3.960 0.001 0.000 0.267 238 G HA3 -0.378 3.583 3.960 0.001 0.000 0.267 238 G C 0.633 175.495 174.900 -0.062 0.000 0.975 238 G CA 0.684 45.756 45.100 -0.046 0.000 0.644 238 G HN 0.439 nan 8.290 nan 0.000 0.537 239 M N -1.171 118.391 119.600 -0.063 0.000 2.465 239 M HA 0.294 4.775 4.480 0.001 0.000 0.249 239 M C 1.177 177.426 176.300 -0.085 0.000 1.130 239 M CA 0.384 55.632 55.300 -0.086 0.000 1.067 239 M CB 0.588 33.129 32.600 -0.098 0.000 1.394 239 M HN 0.060 nan 8.290 nan 0.000 0.483 240 R N 0.527 120.999 120.500 -0.047 0.000 2.983 240 R HA 0.280 4.620 4.340 0.001 0.000 0.290 240 R C -1.704 174.627 176.300 0.052 0.000 1.327 240 R CA 0.042 56.127 56.100 -0.024 0.000 1.062 240 R CB 1.096 31.396 30.300 -0.000 0.000 1.307 240 R HN -0.046 nan 8.270 nan 0.000 0.389 241 S N 0.552 116.274 115.700 0.038 0.000 2.617 241 S HA 0.858 5.328 4.470 0.001 0.000 0.269 241 S C 0.243 174.981 174.600 0.230 0.000 1.292 241 S CA 0.621 58.937 58.200 0.194 0.000 1.010 241 S CB 1.516 64.756 63.200 0.066 0.000 0.944 241 S HN 0.877 nan 8.310 nan 0.000 0.536 242 G N 0.807 109.835 108.800 0.380 0.000 2.334 242 G HA2 0.119 4.080 3.960 0.001 0.000 0.566 242 G HA3 0.119 4.080 3.960 0.001 0.000 0.566 242 G C -0.808 174.021 174.900 -0.118 0.000 1.413 242 G CA -1.120 44.038 45.100 0.096 0.000 0.993 242 G HN 0.662 nan 8.290 nan 0.000 0.642 243 T N 0.862 115.355 114.554 -0.102 0.000 2.930 243 T HA 0.408 4.758 4.350 0.001 0.000 0.306 243 T C 0.531 175.168 174.700 -0.105 0.000 1.045 243 T CA 0.018 62.036 62.100 -0.136 0.000 1.134 243 T CB 0.764 69.598 68.868 -0.056 0.000 0.961 243 T HN 0.463 nan 8.240 nan 0.000 0.545 244 L N 6.555 127.705 121.223 -0.122 0.000 2.315 244 L HA 0.287 4.627 4.340 0.001 0.000 0.283 244 L C -1.589 175.211 176.870 -0.118 0.000 1.089 244 L CA -2.282 52.483 54.840 -0.125 0.000 0.833 244 L CB 0.398 42.381 42.059 -0.126 0.000 1.170 244 L HN 0.421 nan 8.230 nan 0.000 0.442 245 P HA 0.057 nan 4.420 nan 0.000 0.252 245 P C 1.168 178.358 177.300 -0.184 0.000 1.727 245 P CA -0.150 62.889 63.100 -0.102 0.000 1.134 245 P CB 0.538 32.157 31.700 -0.135 0.000 1.876 246 V N 3.113 122.978 119.914 -0.082 0.000 2.250 246 V HA -0.316 3.804 4.120 0.001 0.000 0.253 246 V C 2.733 178.719 176.094 -0.180 0.000 1.065 246 V CA 2.559 64.775 62.300 -0.139 0.000 1.039 246 V CB -1.686 30.133 31.823 -0.007 0.000 0.647 246 V HN 0.608 nan 8.190 nan 0.000 0.446 247 H N 0.066 119.087 119.070 -0.081 0.000 2.421 247 H HA -0.154 4.403 4.556 0.001 0.000 0.298 247 H C 2.038 177.311 175.328 -0.093 0.000 1.087 247 H CA 1.720 57.742 56.048 -0.042 0.000 1.330 247 H CB -0.513 29.299 29.762 0.084 0.000 1.388 247 H HN 0.447 nan 8.280 nan 0.000 0.526 248 Q N 0.728 120.070 119.800 -0.763 0.000 2.083 248 Q HA 0.027 4.367 4.340 0.001 0.000 0.198 248 Q C 2.852 178.644 176.000 -0.347 0.000 0.969 248 Q CA 0.937 56.419 55.803 -0.535 0.000 0.838 248 Q CB -0.028 28.399 28.738 -0.519 0.000 0.900 248 Q HN 0.530 nan 8.270 nan 0.000 0.436 249 I N 0.150 120.461 120.570 -0.433 0.000 2.252 249 I HA -0.223 3.947 4.170 0.001 0.000 0.245 249 I C 2.324 178.240 176.117 -0.335 0.000 1.102 249 I CA 0.617 61.614 61.300 -0.504 0.000 1.385 249 I CB -0.243 37.267 38.000 -0.817 0.000 1.064 249 I HN -0.044 nan 8.210 nan 0.000 0.414 250 V N 1.055 120.752 119.914 -0.361 0.000 2.343 250 V HA -0.241 3.879 4.120 0.001 0.000 0.247 250 V C 2.587 178.590 176.094 -0.153 0.000 1.051 250 V CA 2.264 64.364 62.300 -0.334 0.000 1.036 250 V CB -1.384 30.086 31.823 -0.588 0.000 0.654 250 V HN 0.580 nan 8.190 nan 0.000 0.451 251 G N -1.132 107.600 108.800 -0.114 0.000 2.418 251 G HA2 -0.329 3.631 3.960 0.001 0.000 0.217 251 G HA3 -0.329 3.631 3.960 0.001 0.000 0.217 251 G C 1.656 176.565 174.900 0.016 0.000 1.158 251 G CA 1.156 46.246 45.100 -0.017 0.000 0.771 251 G HN 0.439 nan 8.290 nan 0.000 0.545 252 M N 0.872 120.453 119.600 -0.031 0.000 2.132 252 M HA 0.044 4.525 4.480 0.001 0.000 0.263 252 M C 2.605 178.890 176.300 -0.025 0.000 1.065 252 M CA 1.822 57.115 55.300 -0.011 0.000 1.122 252 M CB -0.300 32.248 32.600 -0.088 0.000 1.365 252 M HN 0.239 nan 8.290 nan 0.000 0.411 253 G N -0.160 108.610 108.800 -0.050 0.000 2.459 253 G HA2 -0.301 3.659 3.960 0.001 0.000 0.217 253 G HA3 -0.301 3.659 3.960 0.001 0.000 0.217 253 G C 1.200 176.142 174.900 0.070 0.000 1.183 253 G CA 1.361 46.455 45.100 -0.010 0.000 0.776 253 G HN 0.526 nan 8.290 nan 0.000 0.552 254 E N 1.129 121.366 120.200 0.060 0.000 2.110 254 E HA 0.010 4.360 4.350 0.001 0.000 0.193 254 E C 2.628 179.306 176.600 0.130 0.000 0.988 254 E CA 1.534 57.986 56.400 0.086 0.000 0.804 254 E CB -0.632 29.114 29.700 0.077 0.000 0.745 254 E HN 0.296 nan 8.360 nan 0.000 0.458 255 A N -0.571 122.356 122.820 0.177 0.000 1.933 255 A HA -0.159 4.161 4.320 0.001 0.000 0.218 255 A C 1.908 179.649 177.584 0.262 0.000 1.175 255 A CA 1.498 53.676 52.037 0.235 0.000 0.628 255 A CB -0.835 18.339 19.000 0.291 0.000 0.814 255 A HN 0.412 nan 8.150 nan 0.000 0.444 256 Y N -0.596 119.718 120.300 0.023 0.000 2.395 256 Y HA 0.010 4.561 4.550 0.000 0.000 0.293 256 Y C 2.433 178.323 175.900 -0.016 0.000 1.123 256 Y CA 0.884 58.976 58.100 -0.014 0.000 1.227 256 Y CB -0.355 38.079 38.460 -0.044 0.000 1.012 256 Y HN 0.344 nan 8.280 nan 0.000 0.552 257 R N 0.452 121.042 120.500 0.151 0.000 2.075 257 R HA -0.129 4.212 4.340 0.001 0.000 0.232 257 R C 1.970 178.295 176.300 0.043 0.000 1.126 257 R CA 1.631 57.778 56.100 0.078 0.000 0.963 257 R CB -0.457 29.884 30.300 0.068 0.000 0.858 257 R HN 0.305 nan 8.270 nan 0.000 0.435 258 I N 0.853 121.453 120.570 0.049 0.000 2.226 258 I HA -0.220 3.951 4.170 0.001 0.000 0.245 258 I C 2.574 178.681 176.117 -0.018 0.000 1.100 258 I CA 1.255 62.565 61.300 0.016 0.000 1.374 258 I CB -0.366 37.650 38.000 0.027 0.000 1.057 258 I HN 0.284 nan 8.210 nan 0.000 0.413 259 A N 0.624 123.429 122.820 -0.025 0.000 1.933 259 A HA -0.250 4.070 4.320 0.001 0.000 0.218 259 A C 2.402 179.937 177.584 -0.081 0.000 1.175 259 A CA 1.761 53.754 52.037 -0.074 0.000 0.628 259 A CB -0.494 18.415 19.000 -0.152 0.000 0.814 259 A HN 0.359 nan 8.150 nan 0.000 0.444 260 K N -0.527 119.835 120.400 -0.063 0.000 2.057 260 K HA -0.165 4.155 4.320 0.001 0.000 0.206 260 K C 1.721 178.295 176.600 -0.042 0.000 1.050 260 K CA 1.489 57.743 56.287 -0.055 0.000 0.935 260 K CB -0.096 32.386 32.500 -0.031 0.000 0.715 260 K HN 0.367 nan 8.250 nan 0.000 0.439 261 E N 0.751 120.932 120.200 -0.032 0.000 2.107 261 E HA -0.141 4.209 4.350 0.001 0.000 0.191 261 E C 1.328 177.903 176.600 -0.041 0.000 0.982 261 E CA 1.241 57.624 56.400 -0.029 0.000 0.809 261 E CB 0.121 29.809 29.700 -0.019 0.000 0.756 261 E HN 0.526 nan 8.360 nan 0.000 0.459 262 E N -0.081 120.087 120.200 -0.054 0.000 2.498 262 E HA 0.143 4.493 4.350 0.001 0.000 0.203 262 E C 1.836 178.391 176.600 -0.075 0.000 1.013 262 E CA -0.284 56.076 56.400 -0.068 0.000 0.927 262 E CB 0.120 29.767 29.700 -0.089 0.000 1.012 262 E HN 0.106 nan 8.360 nan 0.000 0.482 263 M N 1.643 121.201 119.600 -0.071 0.000 2.110 263 M HA -0.285 4.195 4.480 0.001 0.000 0.257 263 M C 2.343 178.604 176.300 -0.065 0.000 1.071 263 M CA 2.260 57.516 55.300 -0.073 0.000 1.096 263 M CB -0.140 32.414 32.600 -0.076 0.000 1.300 263 M HN 0.228 nan 8.290 nan 0.000 0.411 264 A N -0.440 122.347 122.820 -0.054 0.000 1.873 264 A HA -0.203 4.117 4.320 0.001 0.000 0.218 264 A C 2.101 179.656 177.584 -0.048 0.000 1.193 264 A CA 2.607 54.617 52.037 -0.046 0.000 0.629 264 A CB -1.453 17.524 19.000 -0.038 0.000 0.826 264 A HN 0.642 nan 8.150 nan 0.000 0.447 265 T N -0.856 113.667 114.554 -0.051 0.000 2.777 265 T HA -0.102 4.249 4.350 0.001 0.000 0.266 265 T C 1.947 176.609 174.700 -0.064 0.000 1.040 265 T CA 1.703 63.772 62.100 -0.052 0.000 1.141 265 T CB -0.212 68.625 68.868 -0.051 0.000 0.868 265 T HN 0.639 nan 8.240 nan 0.000 0.444 266 E N 0.889 121.040 120.200 -0.081 0.000 2.047 266 E HA -0.074 4.276 4.350 0.001 0.000 0.191 266 E C 2.086 178.634 176.600 -0.086 0.000 0.987 266 E CA 1.066 57.406 56.400 -0.101 0.000 0.799 266 E CB -0.273 29.348 29.700 -0.132 0.000 0.752 266 E HN 0.186 nan 8.360 nan 0.000 0.449 267 M N 0.502 120.058 119.600 -0.074 0.000 2.159 267 M HA -0.112 4.368 4.480 0.001 0.000 0.263 267 M C 2.215 178.482 176.300 -0.054 0.000 1.063 267 M CA 1.608 56.869 55.300 -0.065 0.000 1.110 267 M CB -1.028 31.536 32.600 -0.060 0.000 1.374 267 M HN 0.295 nan 8.290 nan 0.000 0.411 268 E N 0.096 120.267 120.200 -0.049 0.000 2.106 268 E HA -0.196 4.154 4.350 0.001 0.000 0.192 268 E C 2.272 178.849 176.600 -0.039 0.000 0.984 268 E CA 0.878 57.255 56.400 -0.038 0.000 0.806 268 E CB 0.086 29.766 29.700 -0.034 0.000 0.750 268 E HN 0.402 nan 8.360 nan 0.000 0.458 269 R N 0.295 120.766 120.500 -0.049 0.000 2.066 269 R HA -0.097 4.243 4.340 0.001 0.000 0.232 269 R C 2.495 178.765 176.300 -0.051 0.000 1.131 269 R CA 1.162 57.233 56.100 -0.049 0.000 0.955 269 R CB -0.177 30.085 30.300 -0.063 0.000 0.851 269 R HN 0.241 nan 8.270 nan 0.000 0.432 270 L N 0.012 121.197 121.223 -0.064 0.000 2.046 270 L HA -0.148 4.193 4.340 0.001 0.000 0.208 270 L C 2.836 179.680 176.870 -0.043 0.000 1.077 270 L CA 1.320 56.121 54.840 -0.065 0.000 0.747 270 L CB -0.502 41.508 42.059 -0.082 0.000 0.896 270 L HN 0.260 nan 8.230 nan 0.000 0.432 271 R N 0.176 120.652 120.500 -0.039 0.000 2.105 271 R HA -0.156 4.184 4.340 0.001 0.000 0.239 271 R C 2.276 178.566 176.300 -0.016 0.000 1.135 271 R CA 1.468 57.551 56.100 -0.028 0.000 0.967 271 R CB -0.430 29.855 30.300 -0.026 0.000 0.861 271 R HN 0.436 nan 8.270 nan 0.000 0.442 272 G N 0.558 109.347 108.800 -0.018 0.000 2.404 272 G HA2 -0.219 3.742 3.960 0.001 0.000 0.215 272 G HA3 -0.219 3.742 3.960 0.001 0.000 0.215 272 G C 1.415 176.312 174.900 -0.005 0.000 1.174 272 G CA 0.451 45.545 45.100 -0.010 0.000 0.780 272 G HN 0.208 nan 8.290 nan 0.000 0.537 273 L N -0.130 121.086 121.223 -0.012 0.000 2.093 273 L HA -0.002 4.338 4.340 0.001 0.000 0.208 273 L C 2.963 179.833 176.870 0.001 0.000 1.085 273 L CA 0.877 55.714 54.840 -0.006 0.000 0.755 273 L CB -0.398 41.654 42.059 -0.012 0.000 0.904 273 L HN 0.146 nan 8.230 nan 0.000 0.435 274 R N 1.067 121.566 120.500 -0.002 0.000 2.073 274 R HA -0.165 4.176 4.340 0.001 0.000 0.234 274 R C 1.780 178.106 176.300 0.043 0.000 1.134 274 R CA 1.999 58.104 56.100 0.007 0.000 0.952 274 R CB -0.542 29.752 30.300 -0.010 0.000 0.850 274 R HN 0.507 nan 8.270 nan 0.000 0.433 275 N N 0.081 118.806 118.700 0.042 0.000 2.166 275 N HA -0.174 4.566 4.740 0.001 0.000 0.186 275 N C 2.064 177.617 175.510 0.071 0.000 1.019 275 N CA 0.751 53.850 53.050 0.081 0.000 0.856 275 N CB -0.121 38.395 38.487 0.048 0.000 0.993 275 N HN 0.240 nan 8.380 nan 0.000 0.426 276 R N 0.934 121.452 120.500 0.030 0.000 2.081 276 R HA -0.111 4.229 4.340 0.001 0.000 0.235 276 R C 2.177 178.475 176.300 -0.003 0.000 1.131 276 R CA 0.930 57.034 56.100 0.006 0.000 0.960 276 R CB -0.215 30.085 30.300 -0.000 0.000 0.856 276 R HN 0.157 nan 8.270 nan 0.000 0.436 277 L N 0.359 121.585 121.223 0.004 0.000 2.027 277 L HA -0.169 4.171 4.340 0.001 0.000 0.206 277 L C 2.004 178.885 176.870 0.019 0.000 1.074 277 L CA 1.815 56.633 54.840 -0.036 0.000 0.745 277 L CB -0.927 41.076 42.059 -0.092 0.000 0.898 277 L HN 0.352 nan 8.230 nan 0.000 0.433 278 W N 0.275 121.495 121.300 -0.133 0.000 2.358 278 W HA -0.258 4.402 4.660 0.001 0.000 0.303 278 W C 2.122 178.586 176.519 -0.093 0.000 1.208 278 W CA 1.269 58.544 57.345 -0.117 0.000 1.274 278 W CB -0.105 29.299 29.460 -0.094 0.000 1.138 278 W HN 0.318 nan 8.180 nan 0.000 0.515 279 N N 0.507 119.117 118.700 -0.150 0.000 2.149 279 N HA -0.133 4.607 4.740 0.001 0.000 0.188 279 N C 1.812 177.154 175.510 -0.280 0.000 1.019 279 N CA 1.879 54.767 53.050 -0.269 0.000 0.857 279 N CB -1.180 37.239 38.487 -0.115 0.000 0.997 279 N HN 0.263 nan 8.380 nan 0.000 0.426 280 G N 0.506 109.191 108.800 -0.192 0.000 2.744 280 G HA2 0.017 3.977 3.960 0.001 0.000 0.211 280 G HA3 0.017 3.977 3.960 0.001 0.000 0.211 280 G C 1.437 176.221 174.900 -0.193 0.000 1.143 280 G CA 0.424 45.426 45.100 -0.163 0.000 0.788 280 G HN 0.509 nan 8.290 nan 0.000 0.534 281 I N -2.687 117.710 120.570 -0.289 0.000 4.592 281 I HA 0.314 4.484 4.170 0.001 0.000 0.329 281 I C 2.099 177.924 176.117 -0.487 0.000 1.309 281 I CA 0.253 61.399 61.300 -0.257 0.000 1.243 281 I CB 0.156 38.108 38.000 -0.080 0.000 1.241 281 I HN 0.065 nan 8.210 nan 0.000 0.434 282 K N 0.967 120.768 120.400 -0.998 0.000 2.286 282 K HA -0.150 4.171 4.320 0.001 0.000 0.203 282 K C 0.657 176.905 176.600 -0.586 0.000 1.045 282 K CA 1.989 57.480 56.287 -1.325 0.000 0.935 282 K CB -0.430 30.981 32.500 -1.815 0.000 0.737 282 K HN 0.280 nan 8.250 nan 0.000 0.460 283 D N 0.872 121.035 120.400 -0.395 0.000 2.349 283 D HA 0.132 4.772 4.640 0.001 0.000 0.215 283 D C 0.507 176.726 176.300 -0.136 0.000 1.016 283 D CA 0.138 54.005 54.000 -0.221 0.000 0.870 283 D CB 0.033 40.730 40.800 -0.172 0.000 0.917 283 D HN 0.248 nan 8.370 nan 0.000 0.524 284 I N 1.619 122.110 120.570 -0.133 0.000 2.683 284 I HA -0.135 4.035 4.170 0.001 0.000 0.286 284 I C 1.907 178.023 176.117 -0.002 0.000 1.175 284 I CA -0.108 61.169 61.300 -0.039 0.000 1.429 284 I CB 0.786 38.796 38.000 0.017 0.000 1.371 284 I HN -0.118 nan 8.210 nan 0.000 0.569 285 E N 5.158 125.405 120.200 0.079 0.000 2.223 285 E HA -0.286 4.064 4.350 0.001 0.000 0.249 285 E C 0.390 177.075 176.600 0.142 0.000 1.008 285 E CA 2.012 58.524 56.400 0.187 0.000 0.975 285 E CB 0.079 30.036 29.700 0.428 0.000 0.901 285 E HN 0.526 nan 8.360 nan 0.000 0.537 286 E N 0.190 120.518 120.200 0.214 0.000 2.490 286 E HA 0.214 4.565 4.350 0.001 0.000 0.232 286 E C -0.957 175.677 176.600 0.057 0.000 1.091 286 E CA -0.099 56.389 56.400 0.146 0.000 1.050 286 E CB 0.686 30.581 29.700 0.326 0.000 1.342 286 E HN 0.256 nan 8.360 nan 0.000 0.454 287 V N -0.774 119.017 119.914 -0.206 0.000 2.628 287 V HA 0.655 4.776 4.120 0.001 0.000 0.306 287 V C -1.034 174.837 176.094 -0.373 0.000 1.045 287 V CA -0.798 61.390 62.300 -0.186 0.000 0.905 287 V CB 1.220 32.952 31.823 -0.153 0.000 0.997 287 V HN 0.160 nan 8.190 nan 0.000 0.436 288 Y N 3.250 123.536 120.300 -0.024 0.000 2.442 288 Y HA 0.638 5.188 4.550 0.001 0.000 0.344 288 Y C -0.278 175.565 175.900 -0.096 0.000 0.976 288 Y CA -0.892 57.214 58.100 0.010 0.000 1.040 288 Y CB 2.181 40.614 38.460 -0.044 0.000 1.228 288 Y HN 0.841 nan 8.280 nan 0.000 0.451 289 L N 4.250 125.434 121.223 -0.064 0.000 2.265 289 L HA 0.476 4.816 4.340 0.001 0.000 0.288 289 L C -0.818 175.924 176.870 -0.213 0.000 1.058 289 L CA -0.402 54.193 54.840 -0.409 0.000 0.809 289 L CB 0.387 41.912 42.059 -0.890 0.000 1.179 289 L HN 0.659 nan 8.230 nan 0.000 0.429 290 N N 4.823 123.409 118.700 -0.191 0.000 2.462 290 N HA 0.540 5.280 4.740 0.001 0.000 0.242 290 N C 0.260 175.679 175.510 -0.151 0.000 1.010 290 N CA 0.493 53.464 53.050 -0.131 0.000 0.939 290 N CB 1.661 40.087 38.487 -0.101 0.000 1.127 290 N HN 0.975 nan 8.380 nan 0.000 0.509 291 G N 1.655 110.371 108.800 -0.139 0.000 2.204 291 G HA2 -0.137 3.824 3.960 0.001 0.000 0.153 291 G HA3 -0.137 3.824 3.960 0.001 0.000 0.153 291 G C -1.786 172.991 174.900 -0.205 0.000 1.295 291 G CA -0.521 44.493 45.100 -0.142 0.000 1.257 291 G HN 0.500 nan 8.290 nan 0.000 0.495 292 D N -0.136 120.078 120.400 -0.309 0.000 2.764 292 D HA 0.588 5.228 4.640 0.001 0.000 0.227 292 D C 1.579 177.636 176.300 -0.405 0.000 1.347 292 D CA 0.464 54.199 54.000 -0.443 0.000 0.953 292 D CB 0.979 41.217 40.800 -0.937 0.000 1.476 292 D HN 1.284 nan 8.370 nan 0.000 0.585 293 L N 3.507 124.538 121.223 -0.320 0.000 2.083 293 L HA -0.032 4.309 4.340 0.001 0.000 0.209 293 L C 2.034 178.806 176.870 -0.165 0.000 1.083 293 L CA 1.611 56.297 54.840 -0.256 0.000 0.752 293 L CB -0.711 41.221 42.059 -0.211 0.000 0.899 293 L HN 0.438 nan 8.230 nan 0.000 0.433 294 E N -0.720 119.387 120.200 -0.155 0.000 2.102 294 E HA -0.099 4.251 4.350 0.001 0.000 0.190 294 E C 2.102 178.686 176.600 -0.026 0.000 0.971 294 E CA 1.488 57.846 56.400 -0.070 0.000 0.821 294 E CB -0.181 29.504 29.700 -0.026 0.000 0.777 294 E HN 1.082 nan 8.360 nan 0.000 0.460 295 H N -0.744 118.305 119.070 -0.034 0.000 2.639 295 H HA 0.305 4.862 4.556 0.001 0.000 0.267 295 H C 1.081 176.384 175.328 -0.042 0.000 0.958 295 H CA 0.421 56.451 56.048 -0.031 0.000 1.221 295 H CB -0.706 29.045 29.762 -0.019 0.000 1.446 295 H HN 0.011 nan 8.280 nan 0.000 0.512 296 G N 0.732 109.498 108.800 -0.056 0.000 2.794 296 G HA2 0.274 4.234 3.960 0.001 0.000 0.249 296 G HA3 0.274 4.234 3.960 0.001 0.000 0.249 296 G C 0.033 174.941 174.900 0.013 0.000 1.236 296 G CA -0.013 45.108 45.100 0.036 0.000 0.880 296 G HN 0.783 nan 8.290 nan 0.000 0.586 297 A N 1.007 123.819 122.820 -0.014 0.000 2.531 297 A HA 0.377 4.697 4.320 0.001 0.000 0.236 297 A C -0.401 177.154 177.584 -0.049 0.000 1.062 297 A CA -0.281 51.729 52.037 -0.045 0.000 0.760 297 A CB 0.338 19.305 19.000 -0.056 0.000 0.995 297 A HN 0.529 nan 8.150 nan 0.000 0.501 298 P HA -0.088 nan 4.420 nan 0.000 0.237 298 P C 0.326 177.598 177.300 -0.046 0.000 1.178 298 P CA 0.996 64.068 63.100 -0.047 0.000 0.766 298 P CB 0.120 31.792 31.700 -0.047 0.000 0.876 299 N N -0.449 118.224 118.700 -0.045 0.000 2.171 299 N HA 0.094 4.835 4.740 0.001 0.000 0.212 299 N C 0.113 175.620 175.510 -0.005 0.000 1.184 299 N CA -0.209 52.819 53.050 -0.036 0.000 0.888 299 N CB 0.267 38.722 38.487 -0.053 0.000 1.038 299 N HN 0.161 nan 8.380 nan 0.000 0.517 300 I N 1.317 121.880 120.570 -0.012 0.000 2.433 300 I HA 0.352 4.522 4.170 0.001 0.000 0.292 300 I C -1.260 174.853 176.117 -0.006 0.000 1.001 300 I CA -1.072 60.232 61.300 0.008 0.000 1.119 300 I CB 2.265 40.258 38.000 -0.011 0.000 1.289 300 I HN -0.107 nan 8.210 nan 0.000 0.438 301 L N 7.529 128.786 121.223 0.057 0.000 2.457 301 L HA 0.474 4.814 4.340 0.001 0.000 0.266 301 L C -1.032 175.920 176.870 0.135 0.000 0.979 301 L CA -0.117 54.747 54.840 0.040 0.000 0.857 301 L CB 1.215 43.315 42.059 0.068 0.000 1.213 301 L HN 0.500 nan 8.230 nan 0.000 0.418 302 N N 4.525 123.223 118.700 -0.004 0.000 2.444 302 N HA 0.557 5.298 4.740 0.001 0.000 0.262 302 N C -1.262 174.221 175.510 -0.046 0.000 0.974 302 N CA -0.147 52.902 53.050 -0.002 0.000 0.933 302 N CB 1.834 40.286 38.487 -0.058 0.000 1.137 302 N HN 0.474 nan 8.380 nan 0.000 0.498 303 V N 0.724 120.658 119.914 0.034 0.000 2.680 303 V HA 0.690 4.811 4.120 0.001 0.000 0.309 303 V C -0.099 175.909 176.094 -0.143 0.000 1.052 303 V CA -0.698 61.555 62.300 -0.079 0.000 0.908 303 V CB 1.622 33.413 31.823 -0.055 0.000 1.001 303 V HN 0.474 nan 8.190 nan 0.000 0.431 304 S N 3.616 119.216 115.700 -0.167 0.000 2.475 304 S HA 0.794 5.265 4.470 0.001 0.000 0.298 304 S C -0.963 173.518 174.600 -0.197 0.000 1.119 304 S CA -0.190 57.960 58.200 -0.083 0.000 1.085 304 S CB 1.016 64.205 63.200 -0.019 0.000 1.028 304 S HN 0.619 nan 8.310 nan 0.000 0.489 305 F N 2.657 122.685 119.950 0.130 0.000 2.375 305 F HA 0.392 4.920 4.527 0.001 0.000 0.361 305 F C 0.663 176.514 175.800 0.086 0.000 1.117 305 F CA -0.952 57.124 58.000 0.127 0.000 1.037 305 F CB 0.709 39.760 39.000 0.085 0.000 1.192 305 F HN 0.402 nan 8.300 nan 0.000 0.452 306 N N 1.632 120.461 118.700 0.215 0.000 2.467 306 N HA 0.117 4.858 4.740 0.001 0.000 0.262 306 N C -0.315 175.249 175.510 0.090 0.000 1.234 306 N CA -0.053 52.981 53.050 -0.026 0.000 0.952 306 N CB 0.234 38.586 38.487 -0.225 0.000 1.158 306 N HN 0.492 nan 8.380 nan 0.000 0.463 307 Y N -1.948 118.458 120.300 0.176 0.000 3.389 307 Y HA -0.215 4.335 4.550 0.001 0.000 0.213 307 Y C -0.336 175.747 175.900 0.304 0.000 1.272 307 Y CA 0.509 58.758 58.100 0.249 0.000 1.444 307 Y CB -2.264 36.374 38.460 0.296 0.000 1.445 307 Y HN 0.276 nan 8.280 nan 0.000 0.583 308 V N -3.166 116.908 119.914 0.266 0.000 2.777 308 V HA 0.735 4.856 4.120 0.001 0.000 0.306 308 V C -0.105 176.062 176.094 0.121 0.000 1.112 308 V CA -1.731 60.678 62.300 0.182 0.000 0.917 308 V CB 2.190 34.081 31.823 0.114 0.000 1.018 308 V HN 0.007 nan 8.190 nan 0.000 0.426 309 E N 3.209 123.464 120.200 0.093 0.000 2.415 309 E HA 0.397 4.748 4.350 0.001 0.000 0.260 309 E C 1.329 177.951 176.600 0.037 0.000 1.016 309 E CA 0.853 57.288 56.400 0.059 0.000 0.924 309 E CB 1.115 30.839 29.700 0.040 0.000 0.961 309 E HN 0.969 nan 8.360 nan 0.000 0.459 310 G N 2.888 111.715 108.800 0.044 0.000 2.471 310 G HA2 -0.297 3.664 3.960 0.001 0.000 0.219 310 G HA3 -0.297 3.664 3.960 0.001 0.000 0.219 310 G C 1.476 176.374 174.900 -0.003 0.000 1.125 310 G CA 0.782 45.910 45.100 0.045 0.000 0.775 310 G HN 0.619 nan 8.290 nan 0.000 0.548 311 E N 1.199 121.378 120.200 -0.035 0.000 2.085 311 E HA -0.188 4.162 4.350 0.001 0.000 0.194 311 E C 2.569 179.150 176.600 -0.031 0.000 0.994 311 E CA 2.077 58.448 56.400 -0.048 0.000 0.801 311 E CB -0.916 28.751 29.700 -0.055 0.000 0.743 311 E HN 0.692 nan 8.360 nan 0.000 0.453 312 S N -0.388 115.296 115.700 -0.026 0.000 2.528 312 S HA 0.213 4.683 4.470 0.001 0.000 0.219 312 S C 2.063 176.636 174.600 -0.046 0.000 0.985 312 S CA 0.484 58.665 58.200 -0.031 0.000 0.914 312 S CB -0.011 63.173 63.200 -0.026 0.000 0.776 312 S HN 0.441 nan 8.310 nan 0.000 0.526 313 L N 1.098 122.290 121.223 -0.052 0.000 1.971 313 L HA -0.127 4.214 4.340 0.001 0.000 0.215 313 L C 2.432 179.255 176.870 -0.077 0.000 1.072 313 L CA 1.561 56.349 54.840 -0.086 0.000 0.758 313 L CB -0.447 41.569 42.059 -0.071 0.000 0.889 313 L HN 0.292 nan 8.230 nan 0.000 0.433 314 I N -0.525 120.015 120.570 -0.051 0.000 2.208 314 I HA -0.369 3.801 4.170 0.001 0.000 0.245 314 I C 2.624 178.721 176.117 -0.032 0.000 1.097 314 I CA 1.812 63.086 61.300 -0.043 0.000 1.363 314 I CB -0.844 37.139 38.000 -0.029 0.000 1.051 314 I HN 0.404 nan 8.210 nan 0.000 0.413 315 M N 0.135 119.718 119.600 -0.028 0.000 2.086 315 M HA -0.197 4.284 4.480 0.001 0.000 0.261 315 M C 2.482 178.769 176.300 -0.022 0.000 1.067 315 M CA 2.111 57.400 55.300 -0.019 0.000 1.116 315 M CB -0.492 32.097 32.600 -0.018 0.000 1.348 315 M HN 0.247 nan 8.290 nan 0.000 0.407 316 A N 0.266 123.063 122.820 -0.039 0.000 1.948 316 A HA -0.129 4.191 4.320 0.001 0.000 0.220 316 A C 1.756 179.317 177.584 -0.039 0.000 1.177 316 A CA 1.338 53.346 52.037 -0.048 0.000 0.636 316 A CB -0.876 18.075 19.000 -0.081 0.000 0.815 316 A HN 0.521 nan 8.150 nan 0.000 0.449 317 L N -0.531 120.669 121.223 -0.037 0.000 2.737 317 L HA 0.100 4.440 4.340 0.001 0.000 0.236 317 L C 2.456 179.341 176.870 0.025 0.000 1.219 317 L CA 0.248 55.084 54.840 -0.006 0.000 1.021 317 L CB -0.550 41.500 42.059 -0.016 0.000 1.291 317 L HN 0.484 nan 8.230 nan 0.000 0.470 318 K N -0.399 120.013 120.400 0.021 0.000 2.228 318 K HA -0.232 4.088 4.320 0.001 0.000 0.205 318 K C 1.403 178.041 176.600 0.064 0.000 1.045 318 K CA 2.026 58.333 56.287 0.034 0.000 0.931 318 K CB -0.564 31.953 32.500 0.027 0.000 0.727 318 K HN 0.305 nan 8.250 nan 0.000 0.458 319 D N -0.409 120.050 120.400 0.099 0.000 2.371 319 D HA 0.100 4.740 4.640 0.001 0.000 0.221 319 D C 0.143 176.541 176.300 0.164 0.000 0.986 319 D CA 0.446 54.537 54.000 0.153 0.000 0.899 319 D CB -0.028 40.938 40.800 0.277 0.000 0.902 319 D HN 0.516 nan 8.370 nan 0.000 0.530 320 L N -0.072 121.231 121.223 0.133 0.000 2.362 320 L HA 0.599 4.939 4.340 0.001 0.000 0.271 320 L C -0.152 176.755 176.870 0.062 0.000 1.002 320 L CA -1.208 53.709 54.840 0.129 0.000 0.818 320 L CB 2.150 44.309 42.059 0.166 0.000 1.298 320 L HN -0.299 nan 8.230 nan 0.000 0.420 321 A N 3.302 126.144 122.820 0.037 0.000 2.341 321 A HA 0.689 5.010 4.320 0.001 0.000 0.326 321 A C -0.194 177.306 177.584 -0.139 0.000 1.402 321 A CA -0.422 51.596 52.037 -0.032 0.000 0.957 321 A CB 0.242 19.248 19.000 0.011 0.000 1.151 321 A HN 0.558 nan 8.150 nan 0.000 0.533 322 V N -0.317 119.524 119.914 -0.123 0.000 3.119 322 V HA 0.965 5.085 4.120 0.001 0.000 0.309 322 V C -0.049 175.954 176.094 -0.151 0.000 1.304 322 V CA -0.441 61.752 62.300 -0.180 0.000 1.057 322 V CB 1.323 32.983 31.823 -0.271 0.000 1.150 322 V HN 0.907 nan 8.190 nan 0.000 0.474 323 S N -1.132 114.467 115.700 -0.168 0.000 2.546 323 S HA 0.604 5.075 4.470 0.001 0.000 0.274 323 S C 0.401 174.932 174.600 -0.115 0.000 1.121 323 S CA 0.160 58.294 58.200 -0.110 0.000 0.887 323 S CB 1.950 65.103 63.200 -0.078 0.000 1.094 323 S HN 1.846 nan 8.310 nan 0.000 0.474 324 S N 1.978 117.637 115.700 -0.068 0.000 2.512 324 S HA 0.382 4.853 4.470 0.001 0.000 0.216 324 S C 1.400 175.972 174.600 -0.046 0.000 1.006 324 S CA 0.597 58.769 58.200 -0.048 0.000 0.915 324 S CB 0.131 63.330 63.200 -0.002 0.000 0.824 324 S HN 2.199 nan 8.310 nan 0.000 0.497 325 G N 1.891 110.664 108.800 -0.045 0.000 2.160 325 G HA2 -0.269 3.692 3.960 0.001 0.000 0.251 325 G HA3 -0.269 3.692 3.960 0.001 0.000 0.251 325 G C 0.103 174.980 174.900 -0.038 0.000 1.008 325 G CA 0.334 45.400 45.100 -0.057 0.000 0.724 325 G HN 1.333 nan 8.290 nan 0.000 0.514 326 S N -0.785 114.917 115.700 0.004 0.000 2.646 326 S HA 0.940 5.410 4.470 0.001 0.000 0.276 326 S C 0.344 174.974 174.600 0.051 0.000 1.222 326 S CA 0.462 58.685 58.200 0.039 0.000 1.014 326 S CB 2.570 65.842 63.200 0.119 0.000 0.991 326 S HN 1.902 nan 8.310 nan 0.000 0.533 335 P HA 0.470 nan 4.420 nan 0.000 0.281 335 P C 0.394 177.602 177.300 -0.153 0.000 1.264 335 P CA -0.183 62.680 63.100 -0.395 0.000 0.824 335 P CB 1.722 32.916 31.700 -0.843 0.000 1.092 336 S N 0.935 116.545 115.700 -0.151 0.000 2.593 336 S HA -0.116 4.354 4.470 0.001 0.000 0.300 336 S C 1.096 175.629 174.600 -0.112 0.000 1.267 336 S CA -0.105 58.011 58.200 -0.141 0.000 1.065 336 S CB -0.591 62.499 63.200 -0.182 0.000 0.807 336 S HN 0.471 nan 8.310 nan 0.000 0.499 337 Y N 3.984 124.241 120.300 -0.072 0.000 2.457 337 Y HA 0.175 4.725 4.550 0.001 0.000 0.292 337 Y C 1.609 177.478 175.900 -0.051 0.000 1.125 337 Y CA 0.660 58.721 58.100 -0.065 0.000 1.254 337 Y CB -0.778 37.645 38.460 -0.062 0.000 1.012 337 Y HN 0.398 nan 8.280 nan 0.000 0.555 338 V N 1.458 121.067 119.914 -0.508 0.000 2.270 338 V HA -0.267 3.853 4.120 0.001 0.000 0.245 338 V C 2.544 178.553 176.094 -0.142 0.000 1.043 338 V CA 1.938 64.053 62.300 -0.308 0.000 1.014 338 V CB -0.735 30.865 31.823 -0.373 0.000 0.645 338 V HN 0.487 nan 8.190 nan 0.000 0.447 339 L N -0.460 120.669 121.223 -0.156 0.000 2.042 339 L HA -0.212 4.129 4.340 0.001 0.000 0.210 339 L C 2.804 179.625 176.870 -0.081 0.000 1.076 339 L CA 1.770 56.543 54.840 -0.111 0.000 0.749 339 L CB -0.709 41.278 42.059 -0.121 0.000 0.893 339 L HN 0.265 nan 8.230 nan 0.000 0.432 340 R N 0.026 120.484 120.500 -0.070 0.000 2.105 340 R HA -0.148 4.193 4.340 0.001 0.000 0.239 340 R C 2.403 178.694 176.300 -0.015 0.000 1.135 340 R CA 1.349 57.424 56.100 -0.041 0.000 0.967 340 R CB -0.486 29.802 30.300 -0.018 0.000 0.861 340 R HN 0.367 nan 8.270 nan 0.000 0.442 341 A N 1.025 123.848 122.820 0.006 0.000 2.015 341 A HA -0.073 4.247 4.320 0.001 0.000 0.219 341 A C 2.035 179.621 177.584 0.004 0.000 1.163 341 A CA 0.977 53.029 52.037 0.026 0.000 0.646 341 A CB -0.348 18.690 19.000 0.064 0.000 0.806 341 A HN 0.188 nan 8.150 nan 0.000 0.448 342 L N -1.641 119.571 121.223 -0.019 0.000 2.478 342 L HA 0.111 4.452 4.340 0.001 0.000 0.223 342 L C 1.704 178.555 176.870 -0.032 0.000 1.140 342 L CA 0.713 55.538 54.840 -0.026 0.000 0.842 342 L CB -0.263 41.769 42.059 -0.045 0.000 0.953 342 L HN 0.604 nan 8.230 nan 0.000 0.452 343 G N -0.621 108.158 108.800 -0.035 0.000 2.154 343 G HA2 -0.177 3.783 3.960 0.001 0.000 0.186 343 G HA3 -0.177 3.783 3.960 0.001 0.000 0.186 343 G C 0.056 174.919 174.900 -0.062 0.000 1.000 343 G CA -0.641 44.435 45.100 -0.040 0.000 0.664 343 G HN 0.022 nan 8.290 nan 0.000 0.513 344 L N 1.709 122.886 121.223 -0.076 0.000 2.397 344 L HA 0.330 4.671 4.340 0.001 0.000 0.271 344 L C 1.039 177.859 176.870 -0.085 0.000 1.148 344 L CA -0.231 54.549 54.840 -0.100 0.000 0.825 344 L CB 0.210 42.202 42.059 -0.112 0.000 1.117 344 L HN 0.620 nan 8.230 nan 0.000 0.456 345 N N 0.672 119.320 118.700 -0.087 0.000 2.399 345 N HA -0.010 4.731 4.740 0.001 0.000 0.250 345 N C 0.403 175.877 175.510 -0.060 0.000 1.272 345 N CA -0.367 52.647 53.050 -0.060 0.000 0.928 345 N CB 0.618 39.073 38.487 -0.052 0.000 1.158 345 N HN 0.387 nan 8.380 nan 0.000 0.463 346 D N -0.088 120.291 120.400 -0.035 0.000 2.123 346 D HA -0.170 4.471 4.640 0.001 0.000 0.196 346 D C 1.218 177.536 176.300 0.031 0.000 0.992 346 D CA 1.486 55.464 54.000 -0.037 0.000 0.833 346 D CB -0.149 40.672 40.800 0.035 0.000 0.954 346 D HN 0.718 nan 8.370 nan 0.000 0.455 347 E N 0.166 120.407 120.200 0.070 0.000 2.031 347 E HA -0.107 4.244 4.350 0.001 0.000 0.193 347 E C 2.299 178.937 176.600 0.063 0.000 0.994 347 E CA 0.307 56.771 56.400 0.106 0.000 0.800 347 E CB -0.147 29.590 29.700 0.062 0.000 0.752 347 E HN 0.222 nan 8.360 nan 0.000 0.447 348 L N 0.564 121.774 121.223 -0.020 0.000 2.083 348 L HA -0.187 4.153 4.340 0.001 0.000 0.209 348 L C 2.453 179.305 176.870 -0.030 0.000 1.083 348 L CA 1.035 55.845 54.840 -0.049 0.000 0.752 348 L CB -0.358 41.619 42.059 -0.137 0.000 0.899 348 L HN 0.157 nan 8.230 nan 0.000 0.433 349 A N -1.170 121.607 122.820 -0.072 0.000 1.902 349 A HA -0.256 4.064 4.320 0.001 0.000 0.217 349 A C 2.025 179.554 177.584 -0.090 0.000 1.181 349 A CA 1.395 53.362 52.037 -0.117 0.000 0.623 349 A CB -0.743 18.139 19.000 -0.195 0.000 0.818 349 A HN 0.473 nan 8.150 nan 0.000 0.443 350 H N 0.657 119.725 119.070 -0.004 0.000 2.389 350 H HA -0.048 4.508 4.556 0.001 0.000 0.299 350 H C 1.640 176.982 175.328 0.023 0.000 1.081 350 H CA 1.564 57.615 56.048 0.005 0.000 1.345 350 H CB -0.270 29.496 29.762 0.008 0.000 1.393 350 H HN 0.589 nan 8.280 nan 0.000 0.520 351 S N 0.514 116.314 115.700 0.166 0.000 2.699 351 S HA 0.280 4.751 4.470 0.001 0.000 0.251 351 S C 0.180 174.914 174.600 0.224 0.000 1.179 351 S CA -0.542 57.758 58.200 0.167 0.000 1.200 351 S CB 0.093 63.390 63.200 0.163 0.000 0.848 351 S HN -0.010 nan 8.310 nan 0.000 0.472 352 S N 1.589 117.379 115.700 0.150 0.000 2.532 352 S HA 0.694 5.165 4.470 0.001 0.000 0.301 352 S C -0.626 174.029 174.600 0.093 0.000 1.083 352 S CA -0.745 57.533 58.200 0.130 0.000 1.025 352 S CB 0.947 64.160 63.200 0.021 0.000 1.056 352 S HN 0.400 nan 8.310 nan 0.000 0.494 353 I N 2.432 123.060 120.570 0.097 0.000 2.545 353 I HA 0.455 4.626 4.170 0.001 0.000 0.292 353 I C -0.012 175.953 176.117 -0.255 0.000 1.040 353 I CA -0.622 60.602 61.300 -0.125 0.000 1.068 353 I CB 1.830 39.695 38.000 -0.225 0.000 1.251 353 I HN 0.544 nan 8.210 nan 0.000 0.424 354 R N 6.016 126.327 120.500 -0.314 0.000 2.265 354 R HA 0.478 4.818 4.340 0.001 0.000 0.328 354 R C -1.813 174.310 176.300 -0.294 0.000 0.969 354 R CA -0.375 55.603 56.100 -0.203 0.000 0.832 354 R CB 0.688 30.922 30.300 -0.110 0.000 1.139 354 R HN 0.291 nan 8.270 nan 0.000 0.457 355 F N 2.260 122.226 119.950 0.027 0.000 2.415 355 F HA 0.283 4.811 4.527 0.001 0.000 0.348 355 F C 0.400 176.215 175.800 0.025 0.000 1.119 355 F CA -0.438 57.584 58.000 0.037 0.000 1.069 355 F CB 1.976 41.014 39.000 0.064 0.000 1.124 355 F HN 0.400 nan 8.300 nan 0.000 0.472 356 S N 4.461 120.273 115.700 0.187 0.000 2.605 356 S HA 0.809 5.279 4.470 0.001 0.000 0.308 356 S C -0.920 173.804 174.600 0.206 0.000 1.113 356 S CA -0.922 57.369 58.200 0.151 0.000 1.049 356 S CB 0.971 64.241 63.200 0.118 0.000 1.001 356 S HN 0.514 nan 8.310 nan 0.000 0.480 357 L N 2.353 123.616 121.223 0.067 0.000 2.358 357 L HA 0.957 5.297 4.340 0.001 0.000 0.268 357 L C 0.792 177.324 176.870 -0.562 0.000 1.032 357 L CA -0.808 53.963 54.840 -0.116 0.000 0.805 357 L CB 1.289 43.305 42.059 -0.071 0.000 1.253 357 L HN 0.930 nan 8.230 nan 0.000 0.452 358 G N -0.443 107.718 108.800 -1.066 0.000 2.749 358 G HA2 0.292 4.252 3.960 0.001 0.000 0.300 358 G HA3 0.292 4.252 3.960 0.001 0.000 0.300 358 G C -0.027 174.517 174.900 -0.593 0.000 1.352 358 G CA -0.661 43.751 45.100 -1.148 0.000 0.789 358 G HN 0.581 nan 8.290 nan 0.000 0.509 359 R N -1.216 118.983 120.500 -0.501 0.000 2.211 359 R HA -0.048 4.292 4.340 0.001 0.000 0.240 359 R C 0.999 176.785 176.300 -0.857 0.000 1.144 359 R CA 1.857 57.441 56.100 -0.860 0.000 0.992 359 R CB -0.291 29.040 30.300 -1.615 0.000 0.869 359 R HN 0.427 nan 8.270 nan 0.000 0.462 360 F N -1.145 118.849 119.950 0.073 0.000 2.661 360 F HA 0.259 4.787 4.527 0.001 0.000 0.306 360 F C 0.358 176.237 175.800 0.132 0.000 1.094 360 F CA -0.556 57.519 58.000 0.124 0.000 1.254 360 F CB 0.609 39.734 39.000 0.209 0.000 1.040 360 F HN -0.244 nan 8.300 nan 0.000 0.562 361 T N 1.413 116.055 114.554 0.147 0.000 2.919 361 T HA 0.352 4.703 4.350 0.001 0.000 0.302 361 T C 0.540 175.288 174.700 0.081 0.000 1.031 361 T CA -0.013 62.169 62.100 0.138 0.000 1.127 361 T CB 0.942 69.835 68.868 0.042 0.000 0.952 361 T HN 0.248 nan 8.240 nan 0.000 0.540 362 T N -0.256 114.356 114.554 0.096 0.000 2.930 362 T HA 0.432 4.783 4.350 0.001 0.000 0.290 362 T C 0.950 175.684 174.700 0.057 0.000 1.052 362 T CA -1.053 61.086 62.100 0.065 0.000 1.017 362 T CB 1.714 70.625 68.868 0.071 0.000 1.137 362 T HN 0.517 nan 8.240 nan 0.000 0.511 363 E N 0.150 120.374 120.200 0.040 0.000 2.204 363 E HA -0.176 4.174 4.350 0.001 0.000 0.195 363 E C 1.792 178.423 176.600 0.052 0.000 0.990 363 E CA 1.062 57.484 56.400 0.036 0.000 0.821 363 E CB 0.051 29.765 29.700 0.023 0.000 0.750 363 E HN 0.859 nan 8.360 nan 0.000 0.477 364 E N 1.330 121.564 120.200 0.057 0.000 2.077 364 E HA -0.233 4.117 4.350 0.001 0.000 0.193 364 E C 1.737 178.399 176.600 0.103 0.000 0.989 364 E CA 1.069 57.510 56.400 0.068 0.000 0.800 364 E CB 0.128 29.858 29.700 0.050 0.000 0.746 364 E HN 0.272 nan 8.360 nan 0.000 0.452 365 E N 0.061 120.323 120.200 0.102 0.000 2.106 365 E HA -0.158 4.192 4.350 0.001 0.000 0.192 365 E C 2.116 178.817 176.600 0.168 0.000 0.984 365 E CA 0.704 57.188 56.400 0.141 0.000 0.806 365 E CB 0.075 29.859 29.700 0.139 0.000 0.750 365 E HN 0.330 nan 8.360 nan 0.000 0.458 366 I N 1.799 122.435 120.570 0.110 0.000 2.252 366 I HA -0.220 3.950 4.170 0.001 0.000 0.245 366 I C 1.721 177.873 176.117 0.059 0.000 1.102 366 I CA 1.329 62.671 61.300 0.070 0.000 1.385 366 I CB -0.968 37.053 38.000 0.034 0.000 1.064 366 I HN 0.070 nan 8.210 nan 0.000 0.414 367 D N -0.060 120.382 120.400 0.070 0.000 2.117 367 D HA -0.237 4.403 4.640 0.001 0.000 0.197 367 D C 2.107 178.450 176.300 0.072 0.000 0.987 367 D CA 1.185 55.216 54.000 0.052 0.000 0.829 367 D CB -0.467 40.365 40.800 0.053 0.000 0.961 367 D HN 0.359 nan 8.370 nan 0.000 0.460 368 Y N 1.707 122.016 120.300 0.015 0.000 2.181 368 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 368 Y C 2.324 178.239 175.900 0.024 0.000 1.146 368 Y CA 1.751 59.864 58.100 0.021 0.000 1.164 368 Y CB -0.389 38.092 38.460 0.034 0.000 0.982 368 Y HN -0.123 nan 8.280 nan 0.000 0.515 369 T N 1.236 115.860 114.554 0.117 0.000 2.708 369 T HA -0.195 4.155 4.350 0.001 0.000 0.266 369 T C 1.972 176.634 174.700 -0.064 0.000 1.037 369 T CA 1.991 64.118 62.100 0.046 0.000 1.146 369 T CB -0.462 68.463 68.868 0.095 0.000 0.865 369 T HN 0.345 nan 8.240 nan 0.000 0.435 370 I N 0.955 121.485 120.570 -0.067 0.000 2.118 370 I HA -0.229 3.942 4.170 0.001 0.000 0.241 370 I C 2.779 178.835 176.117 -0.102 0.000 1.070 370 I CA 1.650 62.899 61.300 -0.084 0.000 1.327 370 I CB -0.404 37.554 38.000 -0.071 0.000 1.034 370 I HN 0.357 nan 8.210 nan 0.000 0.405 371 E N 0.976 121.095 120.200 -0.135 0.000 2.085 371 E HA -0.279 4.071 4.350 0.001 0.000 0.194 371 E C 2.253 178.733 176.600 -0.201 0.000 0.994 371 E CA 1.350 57.654 56.400 -0.160 0.000 0.801 371 E CB -0.047 29.547 29.700 -0.177 0.000 0.743 371 E HN 0.313 nan 8.360 nan 0.000 0.453 372 L N 0.497 121.541 121.223 -0.298 0.000 2.046 372 L HA -0.149 4.191 4.340 0.001 0.000 0.208 372 L C 2.288 179.074 176.870 -0.140 0.000 1.077 372 L CA 1.318 55.999 54.840 -0.265 0.000 0.747 372 L CB -0.450 41.412 42.059 -0.329 0.000 0.896 372 L HN 0.038 nan 8.230 nan 0.000 0.432 373 V N -0.136 119.726 119.914 -0.087 0.000 2.261 373 V HA -0.302 3.818 4.120 0.001 0.000 0.246 373 V C 2.720 178.770 176.094 -0.072 0.000 1.047 373 V CA 2.155 64.427 62.300 -0.046 0.000 1.015 373 V CB -0.661 31.202 31.823 0.066 0.000 0.642 373 V HN 0.441 nan 8.190 nan 0.000 0.446 374 R N -0.033 120.432 120.500 -0.060 0.000 2.080 374 R HA -0.230 4.110 4.340 0.001 0.000 0.236 374 R C 2.493 178.740 176.300 -0.089 0.000 1.137 374 R CA 2.153 58.216 56.100 -0.062 0.000 0.943 374 R CB -0.428 29.834 30.300 -0.064 0.000 0.846 374 R HN 0.456 nan 8.270 nan 0.000 0.431 375 K N 0.281 120.623 120.400 -0.098 0.000 2.026 375 K HA -0.122 4.198 4.320 0.001 0.000 0.208 375 K C 2.139 178.674 176.600 -0.107 0.000 1.048 375 K CA 1.933 58.162 56.287 -0.096 0.000 0.929 375 K CB 0.006 32.449 32.500 -0.096 0.000 0.713 375 K HN 0.035 nan 8.250 nan 0.000 0.439 376 S N 1.105 116.734 115.700 -0.119 0.000 2.359 376 S HA -0.124 4.347 4.470 0.001 0.000 0.224 376 S C 1.865 176.368 174.600 -0.163 0.000 1.035 376 S CA 1.195 59.318 58.200 -0.129 0.000 1.018 376 S CB -0.205 62.915 63.200 -0.133 0.000 0.876 376 S HN 0.265 nan 8.310 nan 0.000 0.448 377 I N 1.726 122.179 120.570 -0.196 0.000 2.361 377 I HA -0.098 4.072 4.170 0.001 0.000 0.251 377 I C 2.584 178.563 176.117 -0.231 0.000 1.133 377 I CA 1.266 62.428 61.300 -0.230 0.000 1.413 377 I CB -1.947 35.934 38.000 -0.199 0.000 1.073 377 I HN 0.354 nan 8.210 nan 0.000 0.424 378 G N 0.566 109.253 108.800 -0.189 0.000 2.402 378 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 378 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 378 G C 1.907 176.701 174.900 -0.177 0.000 1.162 378 G CA 0.218 45.199 45.100 -0.197 0.000 0.777 378 G HN 0.287 nan 8.290 nan 0.000 0.539 379 R N -0.254 120.168 120.500 -0.130 0.000 2.081 379 R HA 0.092 4.432 4.340 0.001 0.000 0.235 379 R C 2.632 178.873 176.300 -0.098 0.000 1.131 379 R CA 0.873 56.916 56.100 -0.095 0.000 0.960 379 R CB -0.435 29.820 30.300 -0.074 0.000 0.856 379 R HN 0.313 nan 8.270 nan 0.000 0.436 380 L N 0.037 121.187 121.223 -0.122 0.000 2.017 380 L HA -0.169 4.171 4.340 0.001 0.000 0.208 380 L C 2.508 179.313 176.870 -0.108 0.000 1.073 380 L CA 1.441 56.222 54.840 -0.100 0.000 0.745 380 L CB -0.355 41.638 42.059 -0.111 0.000 0.894 380 L HN 0.151 nan 8.230 nan 0.000 0.432 381 R N -0.212 120.146 120.500 -0.235 0.000 2.148 381 R HA -0.144 4.197 4.340 0.001 0.000 0.227 381 R C 1.836 178.022 176.300 -0.191 0.000 1.103 381 R CA 1.061 56.927 56.100 -0.389 0.000 0.983 381 R CB -0.257 29.384 30.300 -1.099 0.000 0.874 381 R HN 0.351 nan 8.270 nan 0.000 0.451 382 D N 0.645 120.971 120.400 -0.124 0.000 2.123 382 D HA -0.126 4.514 4.640 0.001 0.000 0.196 382 D C 1.266 177.597 176.300 0.051 0.000 0.992 382 D CA 1.236 55.230 54.000 -0.008 0.000 0.833 382 D CB 0.140 40.927 40.800 -0.021 0.000 0.954 382 D HN 0.245 nan 8.370 nan 0.000 0.455 383 L N -0.232 121.011 121.223 0.032 0.000 2.818 383 L HA 0.219 4.559 4.340 0.001 0.000 0.243 383 L C 0.656 177.572 176.870 0.077 0.000 1.185 383 L CA -0.267 54.604 54.840 0.051 0.000 0.988 383 L CB 0.451 42.526 42.059 0.026 0.000 1.292 383 L HN -0.213 nan 8.230 nan 0.000 0.519 384 S N 0.914 116.686 115.700 0.120 0.000 2.452 384 S HA 0.333 4.803 4.470 0.001 0.000 0.284 384 S C -1.563 173.160 174.600 0.205 0.000 1.171 384 S CA -1.200 57.099 58.200 0.165 0.000 1.064 384 S CB 1.332 64.657 63.200 0.209 0.000 0.967 384 S HN -0.049 nan 8.310 nan 0.000 0.484 385 P HA -0.028 nan 4.420 nan 0.000 0.217 385 P C 1.396 178.792 177.300 0.160 0.000 1.151 385 P CA 0.317 63.494 63.100 0.129 0.000 0.828 385 P CB 0.149 31.905 31.700 0.093 0.000 0.788 386 L N -1.313 120.034 121.223 0.207 0.000 2.056 386 L HA -0.087 4.253 4.340 0.001 0.000 0.207 386 L C 2.163 179.230 176.870 0.328 0.000 1.078 386 L CA 1.686 56.683 54.840 0.262 0.000 0.749 386 L CB -1.375 40.860 42.059 0.292 0.000 0.901 386 L HN 0.117 nan 8.230 nan 0.000 0.433 387 W N 0.070 121.473 121.300 0.172 0.000 2.388 387 W HA -0.173 4.488 4.660 0.001 0.000 0.294 387 W C 2.163 178.751 176.519 0.116 0.000 1.212 387 W CA 1.147 58.601 57.345 0.182 0.000 1.271 387 W CB 0.179 29.737 29.460 0.163 0.000 1.126 387 W HN 0.201 nan 8.180 nan 0.000 0.535 388 E N 0.545 120.837 120.200 0.154 0.000 2.058 388 E HA -0.299 4.051 4.350 0.001 0.000 0.194 388 E C 2.159 178.702 176.600 -0.095 0.000 0.997 388 E CA 1.834 58.242 56.400 0.013 0.000 0.801 388 E CB -0.940 28.798 29.700 0.064 0.000 0.746 388 E HN 0.387 nan 8.360 nan 0.000 0.450 389 M N -0.218 119.360 119.600 -0.035 0.000 2.082 389 M HA -0.268 4.212 4.480 0.001 0.000 0.258 389 M C 2.356 178.545 176.300 -0.186 0.000 1.069 389 M CA 1.802 57.063 55.300 -0.063 0.000 1.102 389 M CB -0.412 32.201 32.600 0.021 0.000 1.336 389 M HN 0.124 nan 8.290 nan 0.000 0.404 390 Y N 1.274 121.300 120.300 -0.457 0.000 2.128 390 Y HA -0.195 4.356 4.550 0.001 0.000 0.284 390 Y C 1.519 177.018 175.900 -0.668 0.000 1.154 390 Y CA 1.854 59.473 58.100 -0.801 0.000 1.149 390 Y CB -0.499 37.098 38.460 -1.438 0.000 0.976 390 Y HN 0.155 nan 8.280 nan 0.000 0.505 391 K N 2.277 122.123 120.400 -0.924 0.000 2.773 391 K HA 0.168 4.488 4.320 0.001 0.000 0.222 391 K C 0.411 176.714 176.600 -0.494 0.000 0.985 391 K CA 0.976 56.773 56.287 -0.816 0.000 1.126 391 K CB -1.227 30.930 32.500 -0.572 0.000 0.919 391 K HN 0.648 nan 8.250 nan 0.000 0.487 392 Q N 0.000 119.525 119.800 -0.459 0.000 2.315 392 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 392 Q CA 0.000 55.637 55.803 -0.277 0.000 1.022 392 Q CB 0.000 28.594 28.738 -0.241 0.000 1.108 392 Q HN 0.000 nan 8.270 nan 0.000 0.481