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 2e65_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGXXX DATA SEQUENCE XXXXSPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNAVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIXXXV SLRFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 L N 1.616 122.839 121.223 0.000 0.000 2.313 2 L HA 0.406 4.745 4.340 -0.001 0.000 0.214 2 L C 1.443 178.334 176.870 0.034 0.000 1.119 2 L CA 1.053 55.903 54.840 0.016 0.000 0.809 2 L CB -0.485 41.595 42.059 0.036 0.000 0.933 2 L HN 0.869 nan 8.230 nan 0.000 0.449 3 G N 1.366 110.184 108.800 0.030 0.000 2.305 3 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.287 3 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.287 3 G C 0.204 175.128 174.900 0.040 0.000 1.036 3 G CA -0.100 45.018 45.100 0.030 0.000 0.887 3 G HN 0.238 nan 8.290 nan 0.000 0.505 4 L N -0.629 120.626 121.223 0.054 0.000 2.456 4 L HA 0.246 4.585 4.340 -0.001 0.000 0.272 4 L C 1.268 178.161 176.870 0.038 0.000 1.189 4 L CA -0.086 54.788 54.840 0.056 0.000 0.846 4 L CB 0.553 42.658 42.059 0.077 0.000 1.111 4 L HN -0.003 nan 8.230 nan 0.000 0.475 5 K N 0.940 121.358 120.400 0.030 0.000 2.414 5 K HA 0.141 4.460 4.320 -0.001 0.000 0.204 5 K C 0.522 177.135 176.600 0.023 0.000 1.026 5 K CA -0.042 56.260 56.287 0.024 0.000 1.108 5 K CB 0.170 32.681 32.500 0.019 0.000 0.855 5 K HN 0.730 nan 8.250 nan 0.000 0.517 6 T N -1.601 112.967 114.554 0.023 0.000 2.856 6 T HA 0.161 4.510 4.350 -0.001 0.000 0.306 6 T C 1.358 176.079 174.700 0.035 0.000 1.062 6 T CA -0.246 61.868 62.100 0.025 0.000 1.083 6 T CB 1.292 70.169 68.868 0.015 0.000 0.984 6 T HN -0.085 nan 8.240 nan 0.000 0.542 7 S N 0.528 116.254 115.700 0.044 0.000 2.387 7 S HA 0.177 4.646 4.470 -0.001 0.000 0.221 7 S C 1.645 176.284 174.600 0.065 0.000 1.041 7 S CA 0.286 58.516 58.200 0.050 0.000 0.959 7 S CB -0.281 62.949 63.200 0.050 0.000 0.843 7 S HN 0.707 nan 8.310 nan 0.000 0.488 8 I N 0.052 120.675 120.570 0.088 0.000 3.518 8 I HA 0.264 4.433 4.170 -0.001 0.000 0.260 8 I C -0.167 175.990 176.117 0.067 0.000 1.148 8 I CA 0.077 61.439 61.300 0.104 0.000 1.440 8 I CB 0.192 38.312 38.000 0.201 0.000 1.485 8 I HN 0.043 nan 8.210 nan 0.000 0.456 9 I N 2.637 123.239 120.570 0.052 0.000 2.494 9 I HA 0.139 4.308 4.170 -0.001 0.000 0.289 9 I C 1.008 177.123 176.117 -0.004 0.000 1.106 9 I CA 0.734 62.026 61.300 -0.013 0.000 1.369 9 I CB 0.233 38.198 38.000 -0.059 0.000 1.410 9 I HN 0.580 nan 8.210 nan 0.000 0.523 10 G N 5.220 114.031 108.800 0.018 0.000 2.184 10 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.206 10 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.206 10 G C 1.095 176.036 174.900 0.067 0.000 0.995 10 G CA -0.255 44.877 45.100 0.052 0.000 0.651 10 G HN 0.619 nan 8.290 nan 0.000 0.511 11 R N -0.229 120.302 120.500 0.053 0.000 2.139 11 R HA 0.017 4.356 4.340 -0.001 0.000 0.243 11 R C 1.157 177.492 176.300 0.058 0.000 1.145 11 R CA 1.262 57.394 56.100 0.052 0.000 0.976 11 R CB -0.032 30.296 30.300 0.047 0.000 0.866 11 R HN 0.377 nan 8.270 nan 0.000 0.449 12 R N -0.317 120.222 120.500 0.066 0.000 2.725 12 R HA 0.453 4.792 4.340 -0.001 0.000 0.277 12 R C -1.541 174.820 176.300 0.102 0.000 0.987 12 R CA -0.675 55.469 56.100 0.074 0.000 0.901 12 R CB 2.935 33.273 30.300 0.063 0.000 1.207 12 R HN -0.167 nan 8.270 nan 0.000 0.463 13 V N 4.033 124.011 119.914 0.108 0.000 2.577 13 V HA 0.475 4.594 4.120 -0.001 0.000 0.303 13 V C -0.425 175.730 176.094 0.101 0.000 1.042 13 V CA -0.668 61.716 62.300 0.140 0.000 0.872 13 V CB 2.146 34.068 31.823 0.166 0.000 0.998 13 V HN 0.609 nan 8.190 nan 0.000 0.423 14 I N 5.222 125.868 120.570 0.126 0.000 2.355 14 I HA 0.393 4.562 4.170 -0.001 0.000 0.288 14 I C -0.984 175.179 176.117 0.077 0.000 0.999 14 I CA -0.657 60.676 61.300 0.056 0.000 1.163 14 I CB 1.202 39.265 38.000 0.106 0.000 1.316 14 I HN 0.682 nan 8.210 nan 0.000 0.454 15 Y N 7.782 127.981 120.300 -0.168 0.000 2.342 15 Y HA 0.610 5.160 4.550 0.000 0.000 0.334 15 Y C -1.589 174.143 175.900 -0.280 0.000 1.067 15 Y CA -0.826 57.201 58.100 -0.121 0.000 1.128 15 Y CB 1.051 39.422 38.460 -0.149 0.000 1.200 15 Y HN 0.302 nan 8.280 nan 0.000 0.464 16 F N 4.518 123.880 119.950 -0.979 0.000 2.507 16 F HA 0.352 4.879 4.527 -0.001 0.000 0.325 16 F C 1.030 176.222 175.800 -1.015 0.000 1.116 16 F CA -0.629 56.865 58.000 -0.843 0.000 0.930 16 F CB 2.294 41.010 39.000 -0.474 0.000 1.146 16 F HN 0.607 nan 8.300 nan 0.000 0.447 17 Q N 0.889 120.354 119.800 -0.559 0.000 2.124 17 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 17 Q C 0.194 176.137 176.000 -0.094 0.000 0.977 17 Q CA 1.373 57.032 55.803 -0.239 0.000 0.850 17 Q CB 0.378 29.068 28.738 -0.081 0.000 0.901 17 Q HN 0.672 nan 8.270 nan 0.000 0.429 18 E N -0.431 119.729 120.200 -0.065 0.000 2.343 18 E HA 0.575 4.925 4.350 -0.001 0.000 0.278 18 E C -1.825 174.726 176.600 -0.082 0.000 0.910 18 E CA -0.401 55.966 56.400 -0.056 0.000 0.757 18 E CB 1.778 31.451 29.700 -0.044 0.000 1.218 18 E HN 0.082 nan 8.360 nan 0.000 0.435 19 I N 2.043 122.509 120.570 -0.173 0.000 3.004 19 I HA 0.220 4.389 4.170 -0.001 0.000 0.305 19 I C 1.060 177.031 176.117 -0.243 0.000 1.312 19 I CA -0.300 60.819 61.300 -0.303 0.000 0.992 19 I CB 2.279 39.903 38.000 -0.626 0.000 1.282 19 I HN 0.852 nan 8.210 nan 0.000 0.449 20 T N 0.697 115.114 114.554 -0.228 0.000 2.732 20 T HA 0.048 4.398 4.350 -0.001 0.000 0.261 20 T C 0.639 175.196 174.700 -0.240 0.000 1.040 20 T CA 0.915 62.897 62.100 -0.195 0.000 1.145 20 T CB -0.116 68.661 68.868 -0.151 0.000 0.866 20 T HN 0.510 nan 8.240 nan 0.000 0.427 21 S N 0.144 115.697 115.700 -0.244 0.000 2.592 21 S HA 0.420 4.890 4.470 -0.001 0.000 0.275 21 S C 0.813 175.311 174.600 -0.169 0.000 1.169 21 S CA 0.020 58.077 58.200 -0.239 0.000 0.958 21 S CB 1.429 64.438 63.200 -0.320 0.000 1.095 21 S HN 0.522 nan 8.310 nan 0.000 0.471 22 T N 2.935 117.414 114.554 -0.124 0.000 2.867 22 T HA -0.072 4.277 4.350 -0.001 0.000 0.268 22 T C 1.441 176.168 174.700 0.044 0.000 1.057 22 T CA 1.536 63.600 62.100 -0.060 0.000 1.136 22 T CB -0.581 68.294 68.868 0.011 0.000 0.874 22 T HN 0.524 nan 8.240 nan 0.000 0.466 23 N N 1.246 119.981 118.700 0.058 0.000 2.106 23 N HA -0.042 4.698 4.740 -0.001 0.000 0.188 23 N C 2.064 177.615 175.510 0.068 0.000 1.029 23 N CA 1.131 54.236 53.050 0.092 0.000 0.848 23 N CB -0.262 38.336 38.487 0.185 0.000 1.007 23 N HN 0.390 nan 8.380 nan 0.000 0.423 24 E N -0.104 120.118 120.200 0.038 0.000 2.077 24 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 24 E C 1.786 178.399 176.600 0.021 0.000 0.989 24 E CA 0.587 56.995 56.400 0.014 0.000 0.800 24 E CB -0.491 29.186 29.700 -0.037 0.000 0.746 24 E HN 0.393 nan 8.360 nan 0.000 0.452 25 F N 1.424 121.310 119.950 -0.106 0.000 2.134 25 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 25 F C 2.247 178.027 175.800 -0.033 0.000 1.097 25 F CA 1.514 59.458 58.000 -0.093 0.000 1.264 25 F CB -0.238 38.645 39.000 -0.195 0.000 1.001 25 F HN -0.011 nan 8.300 nan 0.000 0.479 26 A N -0.019 122.855 122.820 0.090 0.000 1.972 26 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 26 A C 2.186 179.724 177.584 -0.075 0.000 1.169 26 A CA 1.750 53.795 52.037 0.014 0.000 0.635 26 A CB -0.584 18.457 19.000 0.070 0.000 0.810 26 A HN 0.469 nan 8.150 nan 0.000 0.446 27 K N -0.703 119.663 120.400 -0.057 0.000 2.103 27 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 27 K C 1.901 178.453 176.600 -0.080 0.000 1.052 27 K CA 1.622 57.877 56.287 -0.053 0.000 0.945 27 K CB -0.165 32.322 32.500 -0.021 0.000 0.722 27 K HN 0.661 nan 8.250 nan 0.000 0.443 28 T N -2.056 112.421 114.554 -0.129 0.000 3.107 28 T HA 0.144 4.493 4.350 -0.001 0.000 0.249 28 T C 0.514 175.098 174.700 -0.193 0.000 1.096 28 T CA -0.441 61.579 62.100 -0.134 0.000 1.012 28 T CB 0.265 69.064 68.868 -0.116 0.000 0.977 28 T HN -0.184 nan 8.240 nan 0.000 0.527 29 S N 1.012 116.532 115.700 -0.299 0.000 2.472 29 S HA 0.475 4.944 4.470 -0.001 0.000 0.303 29 S C -1.211 173.311 174.600 -0.130 0.000 1.099 29 S CA -0.836 57.180 58.200 -0.306 0.000 1.077 29 S CB 0.944 63.714 63.200 -0.717 0.000 1.031 29 S HN 0.413 nan 8.310 nan 0.000 0.487 30 Y N 3.893 124.127 120.300 -0.110 0.000 2.537 30 Y HA 0.464 5.013 4.550 -0.001 0.000 0.339 30 Y C -0.893 174.991 175.900 -0.027 0.000 1.066 30 Y CA -0.022 58.046 58.100 -0.053 0.000 1.357 30 Y CB -0.126 38.316 38.460 -0.030 0.000 1.175 30 Y HN 0.493 nan 8.280 nan 0.000 0.525 31 L N 5.935 126.709 121.223 -0.749 0.000 2.422 31 L HA 0.358 4.697 4.340 -0.001 0.000 0.264 31 L C -0.370 176.151 176.870 -0.582 0.000 0.984 31 L CA -1.152 53.392 54.840 -0.493 0.000 0.819 31 L CB 2.139 44.085 42.059 -0.189 0.000 1.330 31 L HN 0.552 nan 8.230 nan 0.000 0.410 32 E N 2.403 122.403 120.200 -0.334 0.000 2.398 32 E HA -0.008 4.341 4.350 -0.001 0.000 0.263 32 E C -0.237 176.298 176.600 -0.109 0.000 1.046 32 E CA -0.321 55.971 56.400 -0.180 0.000 0.908 32 E CB 0.920 30.595 29.700 -0.042 0.000 0.963 32 E HN 0.591 nan 8.360 nan 0.000 0.431 33 E N 2.142 122.309 120.200 -0.055 0.000 2.452 33 E HA 0.000 4.349 4.350 -0.001 0.000 0.261 33 E C 0.539 177.136 176.600 -0.005 0.000 0.987 33 E CA 1.025 57.413 56.400 -0.019 0.000 0.926 33 E CB 0.101 29.828 29.700 0.044 0.000 0.934 33 E HN 0.793 nan 8.360 nan 0.000 0.452 34 G N 3.174 111.954 108.800 -0.034 0.000 2.195 34 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.246 34 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.246 34 G C 0.310 175.205 174.900 -0.008 0.000 0.984 34 G CA 0.209 45.293 45.100 -0.027 0.000 0.633 34 G HN 0.638 nan 8.290 nan 0.000 0.525 35 T N 1.365 115.917 114.554 -0.004 0.000 2.888 35 T HA 0.441 4.790 4.350 -0.001 0.000 0.301 35 T C 0.425 175.161 174.700 0.060 0.000 1.001 35 T CA 0.278 62.400 62.100 0.036 0.000 1.147 35 T CB 2.064 70.951 68.868 0.032 0.000 0.931 35 T HN 0.483 nan 8.240 nan 0.000 0.541 36 V N 5.479 125.460 119.914 0.110 0.000 2.398 36 V HA 0.386 4.505 4.120 -0.001 0.000 0.286 36 V C -0.057 176.158 176.094 0.202 0.000 1.026 36 V CA -0.913 61.477 62.300 0.151 0.000 0.868 36 V CB 1.424 33.375 31.823 0.213 0.000 0.982 36 V HN 0.693 nan 8.190 nan 0.000 0.443 37 I N 5.575 126.266 120.570 0.201 0.000 2.339 37 I HA 0.538 4.708 4.170 -0.001 0.000 0.290 37 I C -0.181 176.062 176.117 0.209 0.000 0.994 37 I CA -0.338 61.099 61.300 0.228 0.000 1.191 37 I CB 1.441 39.577 38.000 0.226 0.000 1.343 37 I HN 0.377 nan 8.210 nan 0.000 0.458 38 V N 5.926 125.981 119.914 0.235 0.000 2.841 38 V HA 0.937 5.056 4.120 -0.001 0.000 0.310 38 V C -0.951 175.270 176.094 0.212 0.000 1.090 38 V CA -0.292 62.140 62.300 0.220 0.000 0.930 38 V CB 2.106 34.051 31.823 0.203 0.000 1.014 38 V HN 0.916 nan 8.190 nan 0.000 0.425 39 A N 3.570 126.505 122.820 0.193 0.000 2.498 39 A HA 0.655 4.975 4.320 -0.001 0.000 0.298 39 A C 0.146 177.880 177.584 0.250 0.000 1.075 39 A CA -0.388 51.727 52.037 0.130 0.000 0.714 39 A CB 1.621 20.630 19.000 0.014 0.000 1.299 39 A HN 0.785 nan 8.150 nan 0.000 0.407 40 D N 0.485 121.000 120.400 0.192 0.000 2.178 40 D HA -0.017 4.623 4.640 -0.001 0.000 0.202 40 D C 0.366 176.863 176.300 0.327 0.000 0.974 40 D CA 1.825 55.977 54.000 0.253 0.000 0.841 40 D CB 0.150 41.065 40.800 0.192 0.000 0.953 40 D HN 0.677 nan 8.370 nan 0.000 0.478 41 K N -0.618 119.893 120.400 0.184 0.000 2.562 41 K HA 0.404 4.723 4.320 -0.001 0.000 0.267 41 K C -1.257 175.256 176.600 -0.145 0.000 0.938 41 K CA -0.839 55.459 56.287 0.018 0.000 0.840 41 K CB 1.656 34.155 32.500 -0.001 0.000 1.390 41 K HN -0.286 nan 8.250 nan 0.000 0.428 42 Q N 1.533 121.127 119.800 -0.345 0.000 2.333 42 Q HA 0.177 4.516 4.340 -0.001 0.000 0.265 42 Q C 0.363 176.198 176.000 -0.276 0.000 0.989 42 Q CA -0.572 55.043 55.803 -0.313 0.000 0.842 42 Q CB 2.078 30.581 28.738 -0.392 0.000 1.262 42 Q HN 0.903 nan 8.270 nan 0.000 0.451 43 T N -0.395 114.036 114.554 -0.206 0.000 2.915 43 T HA -0.019 4.331 4.350 -0.001 0.000 0.269 43 T C 1.074 175.671 174.700 -0.173 0.000 1.071 43 T CA 1.004 63.005 62.100 -0.165 0.000 1.132 43 T CB 0.128 68.919 68.868 -0.129 0.000 0.878 43 T HN 0.501 nan 8.240 nan 0.000 0.479 44 M N 1.784 121.260 119.600 -0.207 0.000 3.200 44 M HA 0.401 4.880 4.480 -0.001 0.000 0.335 44 M C 0.478 176.607 176.300 -0.285 0.000 1.446 44 M CA -0.597 54.577 55.300 -0.211 0.000 0.691 44 M CB 1.164 33.645 32.600 -0.199 0.000 1.409 44 M HN 0.353 nan 8.290 nan 0.000 0.488 45 G N 0.531 109.173 108.800 -0.264 0.000 2.554 45 G HA2 0.356 4.316 3.960 -0.001 0.000 0.238 45 G HA3 0.356 4.316 3.960 -0.001 0.000 0.238 45 G C -0.649 174.198 174.900 -0.089 0.000 1.259 45 G CA 0.095 45.051 45.100 -0.239 0.000 0.843 45 G HN 0.663 nan 8.290 nan 0.000 0.582 46 H N -1.014 117.995 119.070 -0.101 0.000 2.990 46 H HA 0.836 5.391 4.556 -0.001 0.000 0.343 46 H C -0.017 175.277 175.328 -0.056 0.000 1.270 46 H CA -1.184 54.820 56.048 -0.073 0.000 1.118 46 H CB 1.315 31.039 29.762 -0.063 0.000 1.861 46 H HN 1.002 nan 8.280 nan 0.000 0.544 56 P HA 0.301 nan 4.420 nan 0.000 0.276 56 P C -0.384 177.098 177.300 0.304 0.000 1.261 56 P CA -0.324 62.814 63.100 0.063 0.000 0.800 56 P CB 0.670 32.412 31.700 0.071 0.000 1.066 57 E N -0.557 119.762 120.200 0.199 0.000 2.442 57 E HA 0.272 4.621 4.350 -0.001 0.000 0.262 57 E C 1.072 177.785 176.600 0.188 0.000 1.004 57 E CA 1.078 57.603 56.400 0.207 0.000 0.928 57 E CB -0.356 29.414 29.700 0.115 0.000 0.937 57 E HN 0.818 nan 8.360 nan 0.000 0.446 58 G N 1.948 110.833 108.800 0.143 0.000 2.253 58 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.209 58 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.209 58 G C 0.469 175.336 174.900 -0.054 0.000 0.997 58 G CA -0.371 44.759 45.100 0.050 0.000 0.640 58 G HN 0.816 nan 8.290 nan 0.000 0.496 59 G N -0.567 108.187 108.800 -0.077 0.000 2.511 59 G HA2 0.684 4.643 3.960 -0.001 0.000 0.316 59 G HA3 0.684 4.643 3.960 -0.001 0.000 0.316 59 G C -0.771 173.438 174.900 -1.151 0.000 1.210 59 G CA -0.517 44.159 45.100 -0.707 0.000 0.969 59 G HN 0.915 nan 8.290 nan 0.000 0.492 60 L N 0.394 120.859 121.223 -1.262 0.000 2.276 60 L HA 0.618 4.957 4.340 -0.001 0.000 0.286 60 L C -1.463 174.920 176.870 -0.813 0.000 1.024 60 L CA -1.156 53.227 54.840 -0.761 0.000 0.826 60 L CB 0.375 42.217 42.059 -0.361 0.000 1.211 60 L HN 0.509 nan 8.230 nan 0.000 0.422 61 W N 7.594 128.927 121.300 0.055 0.000 2.424 61 W HA 0.627 5.286 4.660 -0.001 0.000 0.318 61 W C -0.951 175.604 176.519 0.059 0.000 1.016 61 W CA -0.911 56.456 57.345 0.037 0.000 1.268 61 W CB 1.079 30.544 29.460 0.008 0.000 1.297 61 W HN 0.396 nan 8.180 nan 0.000 0.428 62 L N 0.465 121.829 121.223 0.235 0.000 2.491 62 L HA 0.946 5.285 4.340 -0.001 0.000 0.254 62 L C -0.432 176.516 176.870 0.130 0.000 1.048 62 L CA -1.144 53.806 54.840 0.184 0.000 0.855 62 L CB 1.886 44.068 42.059 0.204 0.000 1.466 62 L HN 0.054 nan 8.230 nan 0.000 0.409 63 S N 0.567 116.334 115.700 0.112 0.000 2.549 63 S HA 0.854 5.324 4.470 -0.001 0.000 0.280 63 S C -0.871 173.760 174.600 0.052 0.000 1.109 63 S CA -0.404 57.838 58.200 0.070 0.000 0.905 63 S CB 1.546 64.792 63.200 0.077 0.000 1.081 63 S HN 0.583 nan 8.310 nan 0.000 0.477 64 I N 1.926 122.493 120.570 -0.005 0.000 2.465 64 I HA 0.394 4.563 4.170 -0.001 0.000 0.291 64 I C -0.791 175.282 176.117 -0.074 0.000 1.014 64 I CA -1.013 60.261 61.300 -0.043 0.000 1.093 64 I CB 1.924 39.861 38.000 -0.106 0.000 1.267 64 I HN 0.259 nan 8.210 nan 0.000 0.431 65 V N 7.300 127.176 119.914 -0.064 0.000 2.432 65 V HA 0.369 4.488 4.120 -0.001 0.000 0.271 65 V C 0.129 176.153 176.094 -0.117 0.000 1.046 65 V CA -0.111 62.143 62.300 -0.078 0.000 0.945 65 V CB 0.844 32.626 31.823 -0.069 0.000 0.992 65 V HN 0.454 nan 8.190 nan 0.000 0.471 66 L N 3.710 124.865 121.223 -0.113 0.000 2.333 66 L HA 0.653 4.993 4.340 -0.001 0.000 0.263 66 L C 0.140 177.020 176.870 0.016 0.000 1.014 66 L CA -0.374 54.400 54.840 -0.109 0.000 0.820 66 L CB 2.287 44.211 42.059 -0.225 0.000 1.352 66 L HN 0.524 nan 8.230 nan 0.000 0.421 67 S N 1.573 117.342 115.700 0.116 0.000 2.512 67 S HA 0.290 4.759 4.470 -0.001 0.000 0.161 67 S C -2.564 172.143 174.600 0.179 0.000 1.383 67 S CA -0.806 57.465 58.200 0.118 0.000 1.248 67 S CB 0.397 63.646 63.200 0.082 0.000 1.488 67 S HN 0.369 nan 8.310 nan 0.000 0.382 68 P HA 0.193 nan 4.420 nan 0.000 0.265 68 P C -0.604 176.771 177.300 0.125 0.000 1.222 68 P CA -0.319 62.930 63.100 0.247 0.000 0.767 68 P CB 0.518 32.467 31.700 0.413 0.000 0.801 69 K N 3.447 123.885 120.400 0.063 0.000 2.737 69 K HA 0.202 4.521 4.320 -0.001 0.000 0.251 69 K C 0.507 177.099 176.600 -0.013 0.000 1.280 69 K CA -0.305 55.997 56.287 0.026 0.000 1.219 69 K CB -0.578 31.930 32.500 0.014 0.000 1.587 69 K HN 0.366 nan 8.250 nan 0.000 0.279 70 V N -1.952 117.958 119.914 -0.006 0.000 3.019 70 V HA 0.627 4.746 4.120 -0.001 0.000 0.317 70 V C -2.464 173.614 176.094 -0.025 0.000 1.094 70 V CA -2.849 59.413 62.300 -0.064 0.000 1.000 70 V CB 1.272 33.002 31.823 -0.155 0.000 1.060 70 V HN 0.087 nan 8.190 nan 0.000 0.443 71 P HA 0.067 nan 4.420 nan 0.000 0.267 71 P C 0.371 177.678 177.300 0.012 0.000 1.195 71 P CA 0.265 63.353 63.100 -0.021 0.000 0.773 71 P CB 0.412 32.086 31.700 -0.044 0.000 0.837 72 Q N 2.949 122.765 119.800 0.027 0.000 2.170 72 Q HA -0.215 4.124 4.340 -0.001 0.000 0.203 72 Q C 1.726 177.762 176.000 0.060 0.000 0.976 72 Q CA 1.689 57.521 55.803 0.048 0.000 0.858 72 Q CB -0.337 28.431 28.738 0.049 0.000 0.907 72 Q HN 0.325 nan 8.270 nan 0.000 0.433 73 K N 0.179 120.606 120.400 0.045 0.000 2.217 73 K HA -0.136 4.184 4.320 -0.001 0.000 0.202 73 K C 0.507 177.115 176.600 0.013 0.000 1.051 73 K CA 1.720 58.033 56.287 0.042 0.000 0.952 73 K CB -0.285 32.200 32.500 -0.025 0.000 0.736 73 K HN 0.451 nan 8.250 nan 0.000 0.453 74 D N 0.843 121.258 120.400 0.024 0.000 2.339 74 D HA -0.016 4.623 4.640 -0.001 0.000 0.217 74 D C 1.935 178.372 176.300 0.228 0.000 1.050 74 D CA -0.159 53.906 54.000 0.107 0.000 0.856 74 D CB -0.093 40.755 40.800 0.080 0.000 0.922 74 D HN 0.213 nan 8.370 nan 0.000 0.518 75 L N 0.253 121.569 121.223 0.154 0.000 2.079 75 L HA -0.023 4.316 4.340 -0.001 0.000 0.210 75 L C -0.779 176.124 176.870 0.054 0.000 1.081 75 L CA 1.327 56.247 54.840 0.134 0.000 0.752 75 L CB -0.813 41.297 42.059 0.084 0.000 0.896 75 L HN -0.022 nan 8.230 nan 0.000 0.433 76 P HA -0.111 nan 4.420 nan 0.000 0.239 76 P C 0.685 177.877 177.300 -0.182 0.000 1.184 76 P CA 1.169 64.235 63.100 -0.056 0.000 0.760 76 P CB 0.011 31.727 31.700 0.027 0.000 0.884 77 K N -1.050 119.321 120.400 -0.048 0.000 2.426 77 K HA 0.087 4.406 4.320 -0.001 0.000 0.193 77 K C 1.503 177.951 176.600 -0.253 0.000 1.028 77 K CA 0.215 56.483 56.287 -0.030 0.000 1.047 77 K CB -0.111 32.567 32.500 0.296 0.000 0.821 77 K HN 0.087 nan 8.250 nan 0.000 0.513 78 I N 0.953 121.335 120.570 -0.313 0.000 2.264 78 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 78 I C 2.292 178.232 176.117 -0.295 0.000 1.111 78 I CA 1.138 62.228 61.300 -0.351 0.000 1.382 78 I CB -1.009 36.850 38.000 -0.235 0.000 1.060 78 I HN -0.018 nan 8.210 nan 0.000 0.418 79 V N 1.025 120.716 119.914 -0.372 0.000 2.392 79 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 79 V C 2.455 178.405 176.094 -0.240 0.000 1.059 79 V CA 1.863 63.946 62.300 -0.362 0.000 1.051 79 V CB -0.487 31.024 31.823 -0.519 0.000 0.658 79 V HN 0.167 nan 8.190 nan 0.000 0.455 80 F N -0.087 119.794 119.950 -0.114 0.000 2.234 80 F HA -0.022 4.505 4.527 -0.002 0.000 0.299 80 F C 2.112 177.862 175.800 -0.083 0.000 1.087 80 F CA 1.060 59.014 58.000 -0.076 0.000 1.340 80 F CB -0.961 38.021 39.000 -0.030 0.000 1.031 80 F HN 0.145 nan 8.300 nan 0.000 0.500 81 L N -0.508 120.728 121.223 0.022 0.000 2.046 81 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 81 L C 2.775 179.631 176.870 -0.023 0.000 1.077 81 L CA 1.460 56.281 54.840 -0.031 0.000 0.747 81 L CB -1.454 40.522 42.059 -0.137 0.000 0.896 81 L HN 0.248 nan 8.230 nan 0.000 0.432 82 G N -0.394 108.375 108.800 -0.052 0.000 2.433 82 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 82 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 82 G C 1.785 176.677 174.900 -0.013 0.000 1.186 82 G CA 0.827 45.898 45.100 -0.048 0.000 0.779 82 G HN 0.456 nan 8.290 nan 0.000 0.543 83 A N 0.076 122.907 122.820 0.019 0.000 1.877 83 A HA 0.043 4.362 4.320 -0.001 0.000 0.216 83 A C 2.604 180.211 177.584 0.038 0.000 1.186 83 A CA 1.973 54.035 52.037 0.041 0.000 0.620 83 A CB -0.725 18.333 19.000 0.097 0.000 0.822 83 A HN 0.281 nan 8.150 nan 0.000 0.443 84 V N -0.070 119.874 119.914 0.051 0.000 2.427 84 V HA -0.153 3.966 4.120 -0.001 0.000 0.248 84 V C 2.786 178.891 176.094 0.019 0.000 1.051 84 V CA 1.786 64.106 62.300 0.035 0.000 1.048 84 V CB -1.409 30.439 31.823 0.042 0.000 0.666 84 V HN 0.627 nan 8.190 nan 0.000 0.456 85 G N -0.103 108.702 108.800 0.009 0.000 2.440 85 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 85 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 85 G C 1.678 176.572 174.900 -0.011 0.000 1.154 85 G CA 1.267 46.364 45.100 -0.006 0.000 0.767 85 G HN 0.378 nan 8.290 nan 0.000 0.552 86 V N 0.479 120.384 119.914 -0.015 0.000 2.295 86 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 86 V C 3.052 179.142 176.094 -0.007 0.000 1.049 86 V CA 1.541 63.828 62.300 -0.022 0.000 1.024 86 V CB -0.466 31.343 31.823 -0.024 0.000 0.648 86 V HN 0.247 nan 8.190 nan 0.000 0.447 87 V N 0.043 119.959 119.914 0.004 0.000 2.332 87 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 87 V C 2.419 178.524 176.094 0.019 0.000 1.055 87 V CA 2.284 64.589 62.300 0.009 0.000 1.038 87 V CB -0.715 31.114 31.823 0.011 0.000 0.651 87 V HN 0.654 nan 8.190 nan 0.000 0.450 88 E N -0.429 119.783 120.200 0.020 0.000 2.072 88 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 88 E C 2.299 178.931 176.600 0.052 0.000 0.985 88 E CA 1.702 58.119 56.400 0.029 0.000 0.801 88 E CB -0.317 29.396 29.700 0.022 0.000 0.750 88 E HN 0.556 nan 8.360 nan 0.000 0.452 89 T N 1.678 116.264 114.554 0.053 0.000 2.737 89 T HA -0.098 4.251 4.350 -0.001 0.000 0.265 89 T C 1.970 176.776 174.700 0.177 0.000 1.038 89 T CA 0.762 62.927 62.100 0.109 0.000 1.144 89 T CB -0.191 68.701 68.868 0.039 0.000 0.866 89 T HN 0.073 nan 8.240 nan 0.000 0.434 90 L N 0.741 122.011 121.223 0.079 0.000 2.042 90 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 90 L C 2.675 179.627 176.870 0.136 0.000 1.076 90 L CA 1.455 56.345 54.840 0.082 0.000 0.749 90 L CB -0.483 41.587 42.059 0.019 0.000 0.893 90 L HN 0.232 nan 8.230 nan 0.000 0.432 91 K N 0.520 120.975 120.400 0.091 0.000 2.103 91 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 91 K C 1.885 178.528 176.600 0.071 0.000 1.048 91 K CA 1.533 57.859 56.287 0.066 0.000 0.930 91 K CB 0.021 32.542 32.500 0.036 0.000 0.716 91 K HN 0.335 nan 8.250 nan 0.000 0.444 92 E N -0.763 119.494 120.200 0.096 0.000 2.204 92 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 92 E C 0.802 177.339 176.600 -0.106 0.000 0.990 92 E CA 0.860 57.260 56.400 -0.000 0.000 0.821 92 E CB 0.022 29.728 29.700 0.010 0.000 0.750 92 E HN 0.291 nan 8.360 nan 0.000 0.477 93 F N 0.008 119.950 119.950 -0.014 0.000 2.639 93 F HA 0.177 4.703 4.527 -0.002 0.000 0.300 93 F C 0.545 176.338 175.800 -0.012 0.000 1.109 93 F CA -0.090 57.903 58.000 -0.013 0.000 1.335 93 F CB 0.420 39.411 39.000 -0.015 0.000 1.014 93 F HN -0.255 nan 8.300 nan 0.000 0.537 94 S N 0.521 116.281 115.700 0.100 0.000 3.586 94 S HA -0.202 4.267 4.470 -0.001 0.000 0.309 94 S C 0.023 174.660 174.600 0.063 0.000 1.195 94 S CA 0.297 58.532 58.200 0.058 0.000 0.895 94 S CB -2.205 61.017 63.200 0.038 0.000 0.983 94 S HN 0.337 nan 8.310 nan 0.000 0.563 95 I N 1.479 122.096 120.570 0.078 0.000 2.433 95 I HA 0.329 4.498 4.170 -0.001 0.000 0.292 95 I C -0.413 175.721 176.117 0.028 0.000 1.001 95 I CA -0.612 60.717 61.300 0.048 0.000 1.119 95 I CB 1.433 39.460 38.000 0.045 0.000 1.289 95 I HN -0.045 nan 8.210 nan 0.000 0.438 96 D N 6.197 126.603 120.400 0.010 0.000 2.456 96 D HA 0.290 4.929 4.640 -0.001 0.000 0.219 96 D C 0.222 176.510 176.300 -0.019 0.000 1.126 96 D CA 0.076 54.074 54.000 -0.004 0.000 0.890 96 D CB 1.742 42.535 40.800 -0.011 0.000 1.025 96 D HN 0.696 nan 8.370 nan 0.000 0.511 97 G N 2.051 110.842 108.800 -0.015 0.000 2.389 97 G HA2 0.502 4.461 3.960 -0.001 0.000 0.317 97 G HA3 0.502 4.461 3.960 -0.001 0.000 0.317 97 G C 0.013 174.893 174.900 -0.034 0.000 1.137 97 G CA -0.615 44.470 45.100 -0.026 0.000 0.870 97 G HN 0.172 nan 8.290 nan 0.000 0.496 98 R N 1.171 121.639 120.500 -0.054 0.000 2.686 98 R HA 0.357 4.696 4.340 -0.001 0.000 0.286 98 R C -0.510 175.781 176.300 -0.014 0.000 0.969 98 R CA -0.872 55.195 56.100 -0.055 0.000 0.898 98 R CB 2.263 32.485 30.300 -0.130 0.000 1.183 98 R HN 0.472 nan 8.270 nan 0.000 0.456 99 I N 2.304 122.890 120.570 0.027 0.000 2.416 99 I HA 0.139 4.308 4.170 -0.001 0.000 0.288 99 I C 0.837 177.047 176.117 0.155 0.000 1.051 99 I CA -0.054 61.294 61.300 0.081 0.000 1.375 99 I CB 0.644 38.698 38.000 0.091 0.000 1.407 99 I HN 0.195 nan 8.210 nan 0.000 0.516 100 K N 7.617 128.130 120.400 0.188 0.000 2.268 100 K HA 0.104 4.424 4.320 -0.001 0.000 0.276 100 K C -0.618 176.133 176.600 0.253 0.000 1.080 100 K CA -0.646 55.822 56.287 0.302 0.000 0.910 100 K CB 0.623 33.309 32.500 0.310 0.000 1.163 100 K HN 0.537 nan 8.250 nan 0.000 0.465 101 W N 8.135 129.508 121.300 0.121 0.000 2.409 101 W HA -0.026 4.634 4.660 -0.001 0.000 0.338 101 W C -1.794 174.769 176.519 0.074 0.000 1.273 101 W CA -0.824 56.596 57.345 0.125 0.000 1.299 101 W CB 0.889 30.415 29.460 0.110 0.000 1.192 101 W HN 0.552 nan 8.180 nan 0.000 0.565 102 P HA 0.060 nan 4.420 nan 0.000 0.286 102 P C -0.164 176.953 177.300 -0.306 0.000 1.269 102 P CA 0.536 63.135 63.100 -0.836 0.000 0.908 102 P CB 0.639 31.328 31.700 -1.685 0.000 1.395 103 N N 0.036 118.596 118.700 -0.234 0.000 2.299 103 N HA 0.403 5.142 4.740 -0.001 0.000 0.246 103 N C -0.332 175.146 175.510 -0.053 0.000 1.254 103 N CA -0.698 52.265 53.050 -0.144 0.000 0.879 103 N CB 0.404 38.777 38.487 -0.190 0.000 1.214 103 N HN -0.041 nan 8.380 nan 0.000 0.510 104 A N -0.347 122.473 122.820 -0.001 0.000 2.454 104 A HA 0.794 5.113 4.320 -0.001 0.000 0.302 104 A C -1.325 176.291 177.584 0.055 0.000 1.079 104 A CA -0.654 51.403 52.037 0.032 0.000 0.731 104 A CB 1.803 20.833 19.000 0.049 0.000 1.299 104 A HN 0.002 nan 8.150 nan 0.000 0.413 105 V N 2.087 122.027 119.914 0.043 0.000 2.487 105 V HA 0.522 4.642 4.120 -0.001 0.000 0.298 105 V C -0.486 175.624 176.094 0.027 0.000 1.028 105 V CA -0.258 62.061 62.300 0.032 0.000 0.860 105 V CB 1.148 32.979 31.823 0.014 0.000 0.991 105 V HN 0.749 nan 8.190 nan 0.000 0.427 106 L N 4.594 125.822 121.223 0.007 0.000 2.333 106 L HA 0.797 5.137 4.340 -0.001 0.000 0.269 106 L C -0.894 175.943 176.870 -0.054 0.000 1.010 106 L CA -1.075 53.759 54.840 -0.011 0.000 0.818 106 L CB 2.292 44.335 42.059 -0.027 0.000 1.306 106 L HN 0.310 nan 8.230 nan 0.000 0.430 107 V N 1.630 121.523 119.914 -0.035 0.000 2.443 107 V HA 0.309 4.429 4.120 -0.001 0.000 0.293 107 V C -0.221 175.858 176.094 -0.025 0.000 1.021 107 V CA -0.706 61.572 62.300 -0.038 0.000 0.848 107 V CB 1.255 33.071 31.823 -0.012 0.000 0.998 107 V HN 0.893 nan 8.190 nan 0.000 0.424 108 N N 4.418 123.085 118.700 -0.054 0.000 2.740 108 N HA -0.262 4.478 4.740 -0.001 0.000 0.248 108 N C 0.148 175.724 175.510 0.110 0.000 1.062 108 N CA 1.129 54.187 53.050 0.014 0.000 0.704 108 N CB -1.155 37.357 38.487 0.042 0.000 0.968 108 N HN 0.964 nan 8.380 nan 0.000 0.547 109 Y N -3.017 117.263 120.300 -0.032 0.000 4.798 109 Y HA -0.314 4.235 4.550 -0.001 0.000 0.237 109 Y C 0.518 176.432 175.900 0.025 0.000 1.017 109 Y CA 1.402 59.485 58.100 -0.028 0.000 2.010 109 Y CB -1.384 37.036 38.460 -0.066 0.000 1.582 109 Y HN 0.256 nan 8.280 nan 0.000 0.621 110 K N 1.155 121.627 120.400 0.120 0.000 2.235 110 K HA 0.329 4.648 4.320 -0.001 0.000 0.266 110 K C 0.121 176.766 176.600 0.075 0.000 0.980 110 K CA -1.020 55.327 56.287 0.100 0.000 0.849 110 K CB 1.604 34.147 32.500 0.072 0.000 1.098 110 K HN 0.013 nan 8.250 nan 0.000 0.445 111 K N 3.497 123.949 120.400 0.087 0.000 2.447 111 K HA 0.029 4.348 4.320 -0.001 0.000 0.281 111 K C 0.346 176.979 176.600 0.055 0.000 1.031 111 K CA 0.248 56.579 56.287 0.074 0.000 1.019 111 K CB 0.385 32.934 32.500 0.083 0.000 0.918 111 K HN 0.640 nan 8.250 nan 0.000 0.476 112 I N 2.432 123.025 120.570 0.038 0.000 4.323 112 I HA 0.237 4.406 4.170 -0.001 0.000 0.328 112 I C -0.504 175.623 176.117 0.017 0.000 1.310 112 I CA 0.002 61.314 61.300 0.021 0.000 1.186 112 I CB 0.734 38.732 38.000 -0.003 0.000 1.130 112 I HN 0.690 nan 8.210 nan 0.000 0.411 113 A N -0.350 122.488 122.820 0.029 0.000 2.612 113 A HA 0.758 5.077 4.320 -0.001 0.000 0.293 113 A C -0.818 176.792 177.584 0.043 0.000 1.075 113 A CA -0.141 51.915 52.037 0.031 0.000 0.680 113 A CB 1.116 20.114 19.000 -0.003 0.000 1.279 113 A HN 0.159 nan 8.150 nan 0.000 0.411 114 G N -0.527 108.306 108.800 0.054 0.000 2.620 114 G HA2 0.644 4.604 3.960 -0.001 0.000 0.301 114 G HA3 0.644 4.604 3.960 -0.001 0.000 0.301 114 G C -1.564 173.347 174.900 0.018 0.000 1.347 114 G CA -0.512 44.609 45.100 0.035 0.000 0.971 114 G HN 1.199 nan 8.290 nan 0.000 0.488 115 V N 1.381 121.280 119.914 -0.024 0.000 2.604 115 V HA 0.700 4.819 4.120 -0.001 0.000 0.305 115 V C -0.874 175.168 176.094 -0.087 0.000 1.043 115 V CA -0.841 61.429 62.300 -0.050 0.000 0.888 115 V CB 1.712 33.492 31.823 -0.073 0.000 0.995 115 V HN 0.714 nan 8.190 nan 0.000 0.429 116 L N 5.648 126.819 121.223 -0.085 0.000 2.441 116 L HA 0.722 5.061 4.340 -0.001 0.000 0.270 116 L C -0.911 175.888 176.870 -0.118 0.000 0.973 116 L CA -0.078 54.689 54.840 -0.122 0.000 0.842 116 L CB 1.894 43.872 42.059 -0.136 0.000 1.239 116 L HN 0.442 nan 8.230 nan 0.000 0.406 117 V N 4.577 124.406 119.914 -0.142 0.000 2.435 117 V HA 0.587 4.706 4.120 -0.001 0.000 0.290 117 V C -0.346 175.682 176.094 -0.110 0.000 1.030 117 V CA -0.549 61.675 62.300 -0.126 0.000 0.881 117 V CB 1.660 33.390 31.823 -0.155 0.000 0.983 117 V HN 0.765 nan 8.190 nan 0.000 0.445 118 E N 2.687 122.839 120.200 -0.081 0.000 2.272 118 E HA 0.549 4.899 4.350 -0.001 0.000 0.269 118 E C -0.091 176.483 176.600 -0.043 0.000 0.877 118 E CA -0.702 55.661 56.400 -0.063 0.000 0.755 118 E CB 2.396 32.066 29.700 -0.051 0.000 1.192 118 E HN 0.810 nan 8.360 nan 0.000 0.422 119 G N 2.526 111.306 108.800 -0.033 0.000 3.444 119 G HA2 0.153 4.112 3.960 -0.001 0.000 0.315 119 G HA3 0.153 4.112 3.960 -0.001 0.000 0.315 119 G C -0.122 174.773 174.900 -0.010 0.000 1.079 119 G CA -0.427 44.662 45.100 -0.018 0.000 1.500 119 G HN 0.095 nan 8.290 nan 0.000 0.518 120 K N 2.171 122.565 120.400 -0.010 0.000 2.338 120 K HA 0.527 4.846 4.320 -0.001 0.000 0.290 120 K C 1.304 177.906 176.600 0.002 0.000 1.069 120 K CA 0.790 57.074 56.287 -0.006 0.000 0.941 120 K CB 0.139 32.632 32.500 -0.011 0.000 1.023 120 K HN 0.783 nan 8.250 nan 0.000 0.477 121 G N 4.299 113.103 108.800 0.007 0.000 2.583 121 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.292 121 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.292 121 G C 0.519 175.432 174.900 0.021 0.000 1.203 121 G CA 0.425 45.534 45.100 0.016 0.000 0.987 121 G HN 0.698 nan 8.290 nan 0.000 0.554 122 D N 1.068 121.485 120.400 0.030 0.000 2.350 122 D HA 0.183 4.822 4.640 -0.001 0.000 0.213 122 D C 1.272 177.593 176.300 0.035 0.000 1.031 122 D CA 1.206 55.227 54.000 0.035 0.000 0.861 122 D CB -0.036 40.790 40.800 0.043 0.000 0.926 122 D HN 0.717 nan 8.370 nan 0.000 0.520 123 K N -0.148 120.267 120.400 0.025 0.000 2.095 123 K HA 0.486 4.805 4.320 -0.001 0.000 0.252 123 K C -0.490 176.111 176.600 0.002 0.000 0.977 123 K CA -0.725 55.570 56.287 0.013 0.000 0.900 123 K CB 1.880 34.376 32.500 -0.007 0.000 1.060 123 K HN -0.104 nan 8.250 nan 0.000 0.449 124 I N 1.817 122.383 120.570 -0.006 0.000 2.474 124 I HA 0.239 4.408 4.170 -0.001 0.000 0.294 124 I C -0.947 175.141 176.117 -0.047 0.000 1.005 124 I CA -1.441 59.845 61.300 -0.022 0.000 1.113 124 I CB 2.241 40.233 38.000 -0.014 0.000 1.289 124 I HN 0.351 nan 8.210 nan 0.000 0.436 125 V N 6.580 126.465 119.914 -0.049 0.000 2.357 125 V HA 0.287 4.407 4.120 -0.001 0.000 0.284 125 V C -0.387 175.669 176.094 -0.063 0.000 1.018 125 V CA -0.631 61.640 62.300 -0.048 0.000 0.841 125 V CB 1.719 33.529 31.823 -0.023 0.000 0.991 125 V HN 0.392 nan 8.190 nan 0.000 0.437 126 L N 5.839 127.015 121.223 -0.078 0.000 2.264 126 L HA 0.813 5.153 4.340 -0.001 0.000 0.287 126 L C 0.503 177.344 176.870 -0.049 0.000 1.039 126 L CA 0.242 55.028 54.840 -0.089 0.000 0.829 126 L CB 0.727 42.707 42.059 -0.131 0.000 1.211 126 L HN 0.638 nan 8.230 nan 0.000 0.427 127 G N 6.172 114.953 108.800 -0.032 0.000 2.356 127 G HA2 0.653 4.612 3.960 -0.001 0.000 0.322 127 G HA3 0.653 4.612 3.960 -0.001 0.000 0.322 127 G C -0.899 174.010 174.900 0.016 0.000 1.125 127 G CA -0.464 44.644 45.100 0.014 0.000 0.885 127 G HN 0.608 nan 8.290 nan 0.000 0.467 128 I N 1.213 121.814 120.570 0.052 0.000 2.533 128 I HA 0.507 4.677 4.170 -0.001 0.000 0.290 128 I C 0.231 176.423 176.117 0.125 0.000 1.056 128 I CA -0.886 60.445 61.300 0.051 0.000 1.057 128 I CB 2.721 40.724 38.000 0.005 0.000 1.240 128 I HN 0.595 nan 8.210 nan 0.000 0.423 129 G N 6.056 114.949 108.800 0.155 0.000 2.557 129 G HA2 0.655 4.615 3.960 -0.001 0.000 0.310 129 G HA3 0.655 4.615 3.960 -0.001 0.000 0.310 129 G C -1.735 173.216 174.900 0.085 0.000 1.328 129 G CA -0.357 44.927 45.100 0.306 0.000 0.945 129 G HN 0.368 nan 8.290 nan 0.000 0.494 130 L N 2.170 123.273 121.223 -0.201 0.000 2.381 130 L HA 0.531 4.870 4.340 -0.001 0.000 0.274 130 L C -0.953 175.695 176.870 -0.370 0.000 0.988 130 L CA -1.093 53.615 54.840 -0.220 0.000 0.824 130 L CB 1.775 43.709 42.059 -0.209 0.000 1.263 130 L HN 0.353 nan 8.230 nan 0.000 0.410 131 N N 4.114 122.716 118.700 -0.164 0.000 2.420 131 N HA 0.230 4.969 4.740 -0.001 0.000 0.262 131 N C 0.401 175.819 175.510 -0.153 0.000 1.144 131 N CA -0.057 52.923 53.050 -0.118 0.000 0.952 131 N CB 1.853 40.350 38.487 0.017 0.000 1.081 131 N HN 0.553 nan 8.380 nan 0.000 0.480 132 V N 2.360 122.160 119.914 -0.191 0.000 3.050 132 V HA 0.108 4.227 4.120 -0.001 0.000 0.223 132 V C 1.207 177.242 176.094 -0.098 0.000 1.162 132 V CA 0.488 62.684 62.300 -0.173 0.000 1.247 132 V CB 0.040 31.729 31.823 -0.224 0.000 1.125 132 V HN 0.570 nan 8.190 nan 0.000 0.508 133 N N 0.834 119.489 118.700 -0.074 0.000 2.171 133 N HA 0.095 4.835 4.740 -0.001 0.000 0.212 133 N C 0.140 175.657 175.510 0.012 0.000 1.184 133 N CA -0.076 52.958 53.050 -0.026 0.000 0.888 133 N CB 0.135 38.608 38.487 -0.022 0.000 1.038 133 N HN 0.633 nan 8.380 nan 0.000 0.517 134 N N 1.266 119.987 118.700 0.035 0.000 2.444 134 N HA 0.032 4.771 4.740 -0.001 0.000 0.255 134 N C -0.066 175.494 175.510 0.082 0.000 1.255 134 N CA 0.165 53.273 53.050 0.096 0.000 0.933 134 N CB 1.343 39.959 38.487 0.214 0.000 1.143 134 N HN -0.123 nan 8.380 nan 0.000 0.453 135 K N -0.080 120.368 120.400 0.080 0.000 2.295 135 K HA 0.236 4.555 4.320 -0.001 0.000 0.270 135 K C -0.085 176.560 176.600 0.075 0.000 1.011 135 K CA -0.529 55.795 56.287 0.061 0.000 0.953 135 K CB 0.854 33.382 32.500 0.047 0.000 0.956 135 K HN 0.564 nan 8.250 nan 0.000 0.477 136 V N 0.106 120.056 119.914 0.061 0.000 2.914 136 V HA 0.536 4.655 4.120 -0.001 0.000 0.314 136 V C -2.576 173.547 176.094 0.048 0.000 1.084 136 V CA -2.473 59.866 62.300 0.066 0.000 0.963 136 V CB 1.170 33.034 31.823 0.068 0.000 1.025 136 V HN 0.606 nan 8.190 nan 0.000 0.432 137 P HA 0.290 nan 4.420 nan 0.000 0.269 137 P C -0.493 176.829 177.300 0.036 0.000 1.209 137 P CA 0.006 63.127 63.100 0.035 0.000 0.776 137 P CB 0.050 31.770 31.700 0.032 0.000 0.876 138 N N 0.908 119.625 118.700 0.030 0.000 2.353 138 N HA 0.259 4.998 4.740 -0.001 0.000 0.248 138 N C 1.491 177.022 175.510 0.036 0.000 1.240 138 N CA 1.837 54.905 53.050 0.030 0.000 0.862 138 N CB -0.014 38.487 38.487 0.024 0.000 1.086 138 N HN 0.736 nan 8.380 nan 0.000 0.453 139 G N -0.583 108.241 108.800 0.040 0.000 2.317 139 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.227 139 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.227 139 G C 0.252 175.188 174.900 0.060 0.000 1.042 139 G CA 0.131 45.261 45.100 0.050 0.000 0.623 139 G HN 0.894 nan 8.290 nan 0.000 0.509 140 A N -0.802 122.051 122.820 0.055 0.000 2.239 140 A HA 0.939 5.258 4.320 -0.001 0.000 0.303 140 A C 0.376 177.990 177.584 0.050 0.000 1.114 140 A CA 1.016 53.088 52.037 0.059 0.000 0.871 140 A CB 1.396 20.433 19.000 0.062 0.000 1.201 140 A HN 1.365 nan 8.150 nan 0.000 0.506 141 T N -1.606 112.975 114.554 0.046 0.000 2.778 141 T HA 0.696 5.045 4.350 -0.001 0.000 0.293 141 T C -0.778 173.937 174.700 0.024 0.000 1.144 141 T CA 0.235 62.355 62.100 0.033 0.000 1.010 141 T CB 1.208 70.093 68.868 0.028 0.000 1.325 141 T HN 1.881 nan 8.240 nan 0.000 0.515 142 S N 0.238 115.944 115.700 0.009 0.000 2.607 142 S HA 0.439 4.908 4.470 -0.001 0.000 0.273 142 S C 1.097 175.680 174.600 -0.028 0.000 1.148 142 S CA -0.878 57.314 58.200 -0.013 0.000 0.833 142 S CB 1.125 64.321 63.200 -0.006 0.000 1.130 142 S HN 0.727 nan 8.310 nan 0.000 0.470 143 M N 1.166 120.727 119.600 -0.064 0.000 2.149 143 M HA -0.077 4.402 4.480 -0.001 0.000 0.261 143 M C 2.247 178.526 176.300 -0.035 0.000 1.064 143 M CA 1.674 56.931 55.300 -0.071 0.000 1.102 143 M CB -0.527 31.979 32.600 -0.157 0.000 1.369 143 M HN 0.864 nan 8.290 nan 0.000 0.408 144 K N 1.186 121.567 120.400 -0.033 0.000 2.057 144 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 144 K C 1.770 178.372 176.600 0.003 0.000 1.050 144 K CA 1.163 57.444 56.287 -0.010 0.000 0.935 144 K CB -0.065 32.429 32.500 -0.009 0.000 0.715 144 K HN 0.306 nan 8.250 nan 0.000 0.439 145 L N 0.872 122.097 121.223 0.004 0.000 2.141 145 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 145 L C 2.342 179.220 176.870 0.013 0.000 1.094 145 L CA 0.864 55.711 54.840 0.011 0.000 0.763 145 L CB -0.267 41.801 42.059 0.014 0.000 0.908 145 L HN 0.206 nan 8.230 nan 0.000 0.437 146 E N 0.130 120.336 120.200 0.010 0.000 2.112 146 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 146 E C 2.223 178.835 176.600 0.021 0.000 0.979 146 E CA 1.006 57.415 56.400 0.015 0.000 0.814 146 E CB 0.057 29.764 29.700 0.012 0.000 0.762 146 E HN 0.496 nan 8.360 nan 0.000 0.460 147 L N -0.796 120.442 121.223 0.025 0.000 2.477 147 L HA 0.201 4.540 4.340 -0.001 0.000 0.220 147 L C 1.379 178.265 176.870 0.028 0.000 1.106 147 L CA 0.459 55.320 54.840 0.035 0.000 0.851 147 L CB 0.049 42.140 42.059 0.055 0.000 0.994 147 L HN 0.207 nan 8.230 nan 0.000 0.462 148 G N 0.848 109.660 108.800 0.021 0.000 2.148 148 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.254 148 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.254 148 G C 0.196 175.107 174.900 0.019 0.000 0.981 148 G CA 0.379 45.490 45.100 0.018 0.000 0.670 148 G HN 0.518 nan 8.290 nan 0.000 0.528 149 S N -1.675 114.037 115.700 0.021 0.000 2.565 149 S HA 0.630 5.100 4.470 -0.001 0.000 0.269 149 S C -0.714 173.898 174.600 0.020 0.000 1.153 149 S CA -0.212 58.001 58.200 0.021 0.000 0.835 149 S CB 2.127 65.343 63.200 0.026 0.000 1.122 149 S HN 0.680 nan 8.310 nan 0.000 0.462 150 E N 0.476 120.686 120.200 0.017 0.000 2.414 150 E HA 0.416 4.766 4.350 -0.001 0.000 0.263 150 E C -0.997 175.616 176.600 0.020 0.000 1.000 150 E CA -0.225 56.182 56.400 0.011 0.000 0.914 150 E CB 0.576 30.282 29.700 0.010 0.000 0.948 150 E HN 0.516 nan 8.360 nan 0.000 0.444 151 V N 6.802 126.719 119.914 0.004 0.000 2.459 151 V HA 0.296 4.415 4.120 -0.001 0.000 0.295 151 V C -2.189 173.910 176.094 0.009 0.000 1.029 151 V CA -2.083 60.230 62.300 0.021 0.000 0.874 151 V CB 1.523 33.316 31.823 -0.051 0.000 0.985 151 V HN 0.777 nan 8.190 nan 0.000 0.438 152 P HA 0.026 nan 4.420 nan 0.000 0.259 152 P C 0.669 177.978 177.300 0.016 0.000 1.211 152 P CA -0.012 63.113 63.100 0.042 0.000 0.810 152 P CB 0.515 32.261 31.700 0.078 0.000 0.815 153 L N 5.333 126.542 121.223 -0.024 0.000 2.043 153 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 153 L C 1.775 178.644 176.870 -0.002 0.000 1.075 153 L CA 1.871 56.680 54.840 -0.050 0.000 0.752 153 L CB -1.170 40.848 42.059 -0.068 0.000 0.891 153 L HN 0.284 nan 8.230 nan 0.000 0.432 154 L N -1.441 119.786 121.223 0.006 0.000 2.141 154 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 154 L C 2.417 179.372 176.870 0.142 0.000 1.094 154 L CA 1.746 56.614 54.840 0.047 0.000 0.763 154 L CB -0.677 41.374 42.059 -0.013 0.000 0.908 154 L HN 0.250 nan 8.230 nan 0.000 0.437 155 S N -1.197 114.581 115.700 0.130 0.000 2.382 155 S HA -0.136 4.334 4.470 -0.001 0.000 0.228 155 S C 1.933 176.688 174.600 0.258 0.000 1.027 155 S CA 1.375 59.700 58.200 0.209 0.000 0.991 155 S CB -0.361 63.005 63.200 0.278 0.000 0.823 155 S HN 0.359 nan 8.310 nan 0.000 0.469 156 V N 1.299 121.282 119.914 0.114 0.000 2.358 156 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 156 V C 1.852 177.968 176.094 0.037 0.000 1.047 156 V CA 1.704 63.970 62.300 -0.057 0.000 1.035 156 V CB -0.788 30.870 31.823 -0.275 0.000 0.658 156 V HN 0.496 nan 8.190 nan 0.000 0.452 157 F N 1.493 121.410 119.950 -0.054 0.000 2.069 157 F HA -0.217 4.308 4.527 -0.002 0.000 0.298 157 F C 2.636 178.434 175.800 -0.002 0.000 1.113 157 F CA 1.920 59.897 58.000 -0.039 0.000 1.214 157 F CB -0.293 38.685 39.000 -0.037 0.000 0.978 157 F HN -0.057 nan 8.300 nan 0.000 0.474 158 R N -0.326 120.262 120.500 0.146 0.000 2.083 158 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 158 R C 2.631 178.908 176.300 -0.039 0.000 1.137 158 R CA 1.616 57.739 56.100 0.040 0.000 0.951 158 R CB -0.988 29.389 30.300 0.128 0.000 0.851 158 R HN 0.368 nan 8.270 nan 0.000 0.434 159 S N 0.810 116.533 115.700 0.039 0.000 2.356 159 S HA -0.132 4.337 4.470 -0.001 0.000 0.223 159 S C 1.902 176.488 174.600 -0.023 0.000 1.032 159 S CA 1.111 59.344 58.200 0.055 0.000 1.005 159 S CB -0.174 63.155 63.200 0.215 0.000 0.867 159 S HN 0.229 nan 8.310 nan 0.000 0.449 160 L N 1.642 122.816 121.223 -0.082 0.000 2.056 160 L HA 0.054 4.393 4.340 -0.001 0.000 0.207 160 L C 2.067 178.825 176.870 -0.186 0.000 1.078 160 L CA 1.606 56.370 54.840 -0.127 0.000 0.749 160 L CB -0.697 41.270 42.059 -0.153 0.000 0.901 160 L HN 0.325 nan 8.230 nan 0.000 0.433 161 I N -0.674 119.701 120.570 -0.326 0.000 2.226 161 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 161 I C 2.338 178.360 176.117 -0.157 0.000 1.100 161 I CA 1.496 62.602 61.300 -0.323 0.000 1.374 161 I CB -1.753 35.925 38.000 -0.536 0.000 1.057 161 I HN 0.285 nan 8.210 nan 0.000 0.413 162 T N 1.491 115.976 114.554 -0.116 0.000 2.708 162 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 162 T C 1.752 176.436 174.700 -0.027 0.000 1.037 162 T CA 1.396 63.466 62.100 -0.049 0.000 1.146 162 T CB -0.195 68.657 68.868 -0.027 0.000 0.865 162 T HN 0.286 nan 8.240 nan 0.000 0.435 163 N N 1.212 119.894 118.700 -0.029 0.000 2.142 163 N HA 0.039 4.778 4.740 -0.001 0.000 0.186 163 N C 1.928 177.436 175.510 -0.002 0.000 1.023 163 N CA 0.830 53.875 53.050 -0.008 0.000 0.852 163 N CB -0.477 38.007 38.487 -0.006 0.000 0.998 163 N HN 0.346 nan 8.380 nan 0.000 0.424 164 L N 0.603 121.809 121.223 -0.029 0.000 2.093 164 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 164 L C 2.069 178.961 176.870 0.037 0.000 1.085 164 L CA 1.158 55.987 54.840 -0.018 0.000 0.755 164 L CB -0.430 41.584 42.059 -0.074 0.000 0.904 164 L HN 0.080 nan 8.230 nan 0.000 0.435 165 D N 0.055 120.471 120.400 0.025 0.000 2.117 165 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 165 D C 2.338 178.705 176.300 0.111 0.000 0.987 165 D CA 1.183 55.232 54.000 0.083 0.000 0.829 165 D CB 0.088 40.914 40.800 0.043 0.000 0.961 165 D HN 0.041 nan 8.370 nan 0.000 0.460 166 R N -0.248 120.291 120.500 0.066 0.000 2.070 166 R HA -0.091 4.249 4.340 -0.001 0.000 0.233 166 R C 2.468 178.817 176.300 0.083 0.000 1.137 166 R CA 1.122 57.259 56.100 0.060 0.000 0.945 166 R CB -0.380 29.943 30.300 0.037 0.000 0.845 166 R HN 0.257 nan 8.270 nan 0.000 0.430 167 L N -0.357 120.920 121.223 0.090 0.000 2.042 167 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 167 L C 2.465 179.446 176.870 0.185 0.000 1.076 167 L CA 1.354 56.261 54.840 0.112 0.000 0.749 167 L CB -0.603 41.505 42.059 0.082 0.000 0.893 167 L HN 0.285 nan 8.230 nan 0.000 0.432 168 Y N 0.159 120.492 120.300 0.054 0.000 2.200 168 Y HA -0.216 4.333 4.550 -0.002 0.000 0.290 168 Y C 2.269 178.258 175.900 0.148 0.000 1.137 168 Y CA 1.224 59.382 58.100 0.097 0.000 1.163 168 Y CB -0.154 38.331 38.460 0.041 0.000 0.988 168 Y HN -0.048 nan 8.280 nan 0.000 0.518 169 L N 0.723 121.968 121.223 0.037 0.000 2.079 169 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 169 L C 2.199 179.033 176.870 -0.060 0.000 1.081 169 L CA 2.143 56.942 54.840 -0.069 0.000 0.752 169 L CB -1.264 40.800 42.059 0.008 0.000 0.896 169 L HN 0.326 nan 8.230 nan 0.000 0.433 170 N N -1.084 117.626 118.700 0.017 0.000 2.270 170 N HA -0.235 4.504 4.740 -0.001 0.000 0.181 170 N C 1.825 177.354 175.510 0.031 0.000 1.016 170 N CA 0.771 53.833 53.050 0.020 0.000 0.870 170 N CB -0.232 38.284 38.487 0.049 0.000 0.979 170 N HN 0.260 nan 8.380 nan 0.000 0.431 171 F N 1.070 120.973 119.950 -0.079 0.000 2.171 171 F HA -0.015 4.511 4.527 -0.001 0.000 0.300 171 F C 1.635 177.360 175.800 -0.125 0.000 1.090 171 F CA 1.178 59.137 58.000 -0.067 0.000 1.293 171 F CB -0.273 38.719 39.000 -0.013 0.000 1.013 171 F HN 0.056 nan 8.300 nan 0.000 0.486 172 L N -0.211 120.860 121.223 -0.254 0.000 2.265 172 L HA -0.187 4.153 4.340 -0.001 0.000 0.215 172 L C 2.074 178.782 176.870 -0.270 0.000 1.117 172 L CA 1.368 56.003 54.840 -0.341 0.000 0.782 172 L CB -0.509 41.358 42.059 -0.320 0.000 0.914 172 L HN 0.182 nan 8.230 nan 0.000 0.441 173 K N -0.795 119.485 120.400 -0.201 0.000 2.286 173 K HA 0.137 4.457 4.320 -0.001 0.000 0.203 173 K C 0.337 176.852 176.600 -0.143 0.000 1.078 173 K CA 0.280 56.480 56.287 -0.145 0.000 0.957 173 K CB 0.453 32.899 32.500 -0.091 0.000 1.018 173 K HN 0.141 nan 8.250 nan 0.000 0.484 174 N N 2.037 120.660 118.700 -0.129 0.000 2.844 174 N HA 0.124 4.863 4.740 -0.001 0.000 0.268 174 N C -2.362 173.086 175.510 -0.103 0.000 1.574 174 N CA -1.035 51.958 53.050 -0.097 0.000 0.838 174 N CB 1.318 39.780 38.487 -0.042 0.000 1.177 174 N HN 0.023 nan 8.380 nan 0.000 0.495 175 P HA -0.110 nan 4.420 nan 0.000 0.223 175 P C 1.121 178.429 177.300 0.014 0.000 1.144 175 P CA 0.942 63.860 63.100 -0.304 0.000 0.783 175 P CB 0.391 31.733 31.700 -0.596 0.000 0.771 176 M N -0.800 118.796 119.600 -0.008 0.000 2.514 176 M HA 0.002 4.482 4.480 -0.001 0.000 0.258 176 M C 1.240 177.574 176.300 0.056 0.000 1.119 176 M CA 0.873 56.191 55.300 0.028 0.000 1.111 176 M CB -1.373 31.222 32.600 -0.009 0.000 1.390 176 M HN -0.120 nan 8.290 nan 0.000 0.475 177 D N 1.010 121.445 120.400 0.059 0.000 2.149 177 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 177 D C 1.881 178.228 176.300 0.077 0.000 0.990 177 D CA 0.991 55.026 54.000 0.058 0.000 0.839 177 D CB -0.251 40.581 40.800 0.055 0.000 0.948 177 D HN 0.271 nan 8.370 nan 0.000 0.460 178 I N 0.644 121.296 120.570 0.136 0.000 2.335 178 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 178 I C 2.012 178.158 176.117 0.048 0.000 1.129 178 I CA 0.930 62.304 61.300 0.124 0.000 1.402 178 I CB -0.125 37.998 38.000 0.204 0.000 1.069 178 I HN -0.014 nan 8.210 nan 0.000 0.424 179 L N 0.149 121.399 121.223 0.044 0.000 2.042 179 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 179 L C 2.225 179.056 176.870 -0.064 0.000 1.076 179 L CA 1.399 56.211 54.840 -0.047 0.000 0.749 179 L CB -0.943 41.120 42.059 0.007 0.000 0.893 179 L HN 0.322 nan 8.230 nan 0.000 0.432 180 N N 0.020 118.708 118.700 -0.019 0.000 2.270 180 N HA -0.087 4.652 4.740 -0.001 0.000 0.181 180 N C 1.958 177.454 175.510 -0.023 0.000 1.016 180 N CA 1.013 54.052 53.050 -0.019 0.000 0.870 180 N CB -0.049 38.437 38.487 -0.002 0.000 0.979 180 N HN 0.332 nan 8.380 nan 0.000 0.431 181 L N 0.291 121.504 121.223 -0.016 0.000 2.093 181 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 181 L C 2.237 179.087 176.870 -0.034 0.000 1.085 181 L CA 0.664 55.497 54.840 -0.011 0.000 0.755 181 L CB -0.360 41.705 42.059 0.010 0.000 0.904 181 L HN -0.055 nan 8.230 nan 0.000 0.435 182 V N -0.166 119.699 119.914 -0.082 0.000 2.307 182 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 182 V C 2.633 178.670 176.094 -0.094 0.000 1.045 182 V CA 1.641 63.859 62.300 -0.138 0.000 1.024 182 V CB -0.579 31.003 31.823 -0.401 0.000 0.651 182 V HN 0.406 nan 8.190 nan 0.000 0.449 183 R N 0.148 120.595 120.500 -0.089 0.000 2.083 183 R HA -0.180 4.159 4.340 -0.001 0.000 0.237 183 R C 1.916 178.202 176.300 -0.023 0.000 1.137 183 R CA 1.809 57.880 56.100 -0.048 0.000 0.951 183 R CB -0.535 29.742 30.300 -0.037 0.000 0.851 183 R HN 0.527 nan 8.270 nan 0.000 0.434 184 D N -0.069 120.318 120.400 -0.021 0.000 2.371 184 D HA -0.048 4.591 4.640 -0.001 0.000 0.221 184 D C 0.687 176.981 176.300 -0.010 0.000 0.986 184 D CA 0.785 54.778 54.000 -0.012 0.000 0.899 184 D CB -0.010 40.784 40.800 -0.009 0.000 0.902 184 D HN 0.231 nan 8.370 nan 0.000 0.530 185 N N 0.019 118.712 118.700 -0.011 0.000 2.170 185 N HA 0.092 4.831 4.740 -0.001 0.000 0.222 185 N C 0.373 175.885 175.510 0.002 0.000 1.218 185 N CA -0.011 53.035 53.050 -0.007 0.000 0.889 185 N CB 1.136 39.621 38.487 -0.003 0.000 1.083 185 N HN 0.315 nan 8.380 nan 0.000 0.520 186 M N -0.883 118.724 119.600 0.012 0.000 2.573 186 M HA 0.536 5.015 4.480 -0.001 0.000 0.309 186 M C -0.449 175.878 176.300 0.046 0.000 1.202 186 M CA -0.583 54.747 55.300 0.049 0.000 0.975 186 M CB 1.363 34.013 32.600 0.082 0.000 1.600 186 M HN -0.270 nan 8.290 nan 0.000 0.479 187 I N 3.050 123.672 120.570 0.087 0.000 2.363 187 I HA 0.271 4.441 4.170 -0.001 0.000 0.292 187 I C -0.721 175.479 176.117 0.138 0.000 1.075 187 I CA -0.023 61.317 61.300 0.067 0.000 1.333 187 I CB 0.027 38.054 38.000 0.044 0.000 1.415 187 I HN 0.576 nan 8.210 nan 0.000 0.502 188 L N 4.500 125.771 121.223 0.080 0.000 2.303 188 L HA 0.663 5.002 4.340 -0.001 0.000 0.256 188 L C 0.949 177.858 176.870 0.065 0.000 1.034 188 L CA -0.759 54.128 54.840 0.079 0.000 0.832 188 L CB 1.861 43.946 42.059 0.043 0.000 1.403 188 L HN 0.723 nan 8.230 nan 0.000 0.419 189 G N 0.767 109.603 108.800 0.060 0.000 2.143 189 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.248 189 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.248 189 G C -0.320 174.617 174.900 0.063 0.000 0.991 189 G CA 0.221 45.350 45.100 0.049 0.000 0.689 189 G HN 0.742 nan 8.290 nan 0.000 0.522 190 V N -3.453 116.521 119.914 0.100 0.000 3.001 190 V HA 0.884 5.004 4.120 -0.001 0.000 0.314 190 V C 0.408 176.587 176.094 0.142 0.000 1.099 190 V CA -1.463 60.909 62.300 0.119 0.000 0.989 190 V CB 1.730 33.641 31.823 0.146 0.000 1.040 190 V HN 0.488 nan 8.190 nan 0.000 0.434 191 R N 1.416 121.990 120.500 0.122 0.000 2.442 191 R HA 0.642 4.981 4.340 -0.001 0.000 0.291 191 R C -0.424 175.956 176.300 0.134 0.000 1.069 191 R CA 0.285 56.444 56.100 0.099 0.000 1.022 191 R CB 0.877 31.216 30.300 0.065 0.000 0.976 191 R HN 1.205 nan 8.270 nan 0.000 0.443 192 V N 0.322 120.269 119.914 0.056 0.000 3.130 192 V HA 0.649 4.768 4.120 -0.001 0.000 0.310 192 V C -1.224 174.804 176.094 -0.110 0.000 1.158 192 V CA -1.083 61.204 62.300 -0.021 0.000 1.029 192 V CB 2.074 33.848 31.823 -0.081 0.000 1.057 192 V HN 0.790 nan 8.190 nan 0.000 0.436 193 K N 2.085 122.388 120.400 -0.162 0.000 2.397 193 K HA 0.645 4.964 4.320 -0.001 0.000 0.253 193 K C -1.497 174.926 176.600 -0.296 0.000 0.932 193 K CA -0.852 55.300 56.287 -0.224 0.000 0.795 193 K CB 1.832 34.253 32.500 -0.131 0.000 1.159 193 K HN 0.733 nan 8.250 nan 0.000 0.424 194 I N 6.220 126.491 120.570 -0.499 0.000 2.304 194 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 194 I C 0.181 176.146 176.117 -0.252 0.000 1.018 194 I CA -0.511 60.529 61.300 -0.434 0.000 1.260 194 I CB 0.620 38.161 38.000 -0.765 0.000 1.390 194 I HN 0.585 nan 8.210 nan 0.000 0.475 195 L N 5.521 126.668 121.223 -0.127 0.000 2.418 195 L HA 0.798 5.137 4.340 -0.001 0.000 0.265 195 L C 0.891 177.749 176.870 -0.020 0.000 1.143 195 L CA -0.139 54.663 54.840 -0.063 0.000 0.809 195 L CB 1.045 43.076 42.059 -0.046 0.000 1.124 195 L HN 0.844 nan 8.230 nan 0.000 0.456 196 G N 1.122 109.922 108.800 0.000 0.000 2.373 196 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.634 196 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.634 196 G C -1.398 173.525 174.900 0.038 0.000 1.267 196 G CA -0.928 44.184 45.100 0.020 0.000 1.008 196 G HN 0.502 nan 8.290 nan 0.000 0.497 197 D N 0.752 121.177 120.400 0.043 0.000 2.414 197 D HA 0.451 5.090 4.640 -0.001 0.000 0.242 197 D C 1.442 177.787 176.300 0.076 0.000 1.129 197 D CA 1.915 55.944 54.000 0.048 0.000 0.885 197 D CB 0.838 41.660 40.800 0.036 0.000 1.198 197 D HN 1.984 nan 8.370 nan 0.000 0.437 198 G N 1.954 110.801 108.800 0.078 0.000 2.160 198 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.251 198 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.251 198 G C 0.572 175.606 174.900 0.224 0.000 1.008 198 G CA 0.622 45.788 45.100 0.109 0.000 0.724 198 G HN 0.622 nan 8.290 nan 0.000 0.514 199 S N -0.335 115.464 115.700 0.166 0.000 2.554 199 S HA 0.550 5.019 4.470 -0.001 0.000 0.290 199 S C 0.218 174.987 174.600 0.281 0.000 1.309 199 S CA 0.942 59.234 58.200 0.154 0.000 1.047 199 S CB 0.051 63.277 63.200 0.043 0.000 0.828 199 S HN 1.705 nan 8.310 nan 0.000 0.509 200 F N 0.522 120.470 119.950 -0.004 0.000 2.741 200 F HA 0.764 5.290 4.527 -0.001 0.000 0.313 200 F C -0.976 174.820 175.800 -0.007 0.000 1.153 200 F CA -1.148 56.848 58.000 -0.006 0.000 0.931 200 F CB 0.920 39.914 39.000 -0.010 0.000 1.335 200 F HN 0.488 nan 8.300 nan 0.000 0.460 201 E N 0.164 120.435 120.200 0.119 0.000 2.336 201 E HA 0.796 5.145 4.350 -0.001 0.000 0.267 201 E C -0.594 176.081 176.600 0.124 0.000 0.906 201 E CA -1.334 55.071 56.400 0.008 0.000 0.781 201 E CB 2.609 32.316 29.700 0.013 0.000 1.261 201 E HN 1.144 nan 8.360 nan 0.000 0.436 202 G N 0.438 109.275 108.800 0.062 0.000 2.320 202 G HA2 0.257 4.216 3.960 -0.001 0.000 0.296 202 G HA3 0.257 4.216 3.960 -0.001 0.000 0.296 202 G C -1.623 173.310 174.900 0.055 0.000 1.306 202 G CA -0.900 44.252 45.100 0.087 0.000 0.836 202 G HN 0.273 nan 8.290 nan 0.000 0.517 203 I N 1.582 122.185 120.570 0.054 0.000 2.342 203 I HA 0.488 4.657 4.170 -0.001 0.000 0.291 203 I C 1.102 177.240 176.117 0.035 0.000 1.010 203 I CA -0.619 60.710 61.300 0.047 0.000 1.308 203 I CB 0.924 38.947 38.000 0.039 0.000 1.400 203 I HN 0.719 nan 8.210 nan 0.000 0.488 204 A N 7.009 129.854 122.820 0.042 0.000 2.457 204 A HA 0.201 4.520 4.320 -0.001 0.000 0.298 204 A C 1.164 178.755 177.584 0.011 0.000 1.288 204 A CA -0.272 51.772 52.037 0.011 0.000 0.956 204 A CB -0.133 18.897 19.000 0.050 0.000 1.135 204 A HN 0.724 nan 8.150 nan 0.000 0.535 205 E N 1.099 121.292 120.200 -0.012 0.000 2.086 205 E HA 0.024 4.373 4.350 -0.001 0.000 0.190 205 E C 0.121 176.712 176.600 -0.014 0.000 0.975 205 E CA 1.080 57.476 56.400 -0.006 0.000 0.813 205 E CB 0.192 29.888 29.700 -0.007 0.000 0.768 205 E HN 0.864 nan 8.360 nan 0.000 0.457 206 D N -1.480 118.896 120.400 -0.040 0.000 2.827 206 D HA 0.188 4.827 4.640 -0.001 0.000 0.336 206 D C -1.547 174.708 176.300 -0.075 0.000 1.374 206 D CA -0.577 53.399 54.000 -0.039 0.000 0.794 206 D CB 0.490 41.279 40.800 -0.018 0.000 1.364 206 D HN -0.035 nan 8.370 nan 0.000 0.464 207 I N -0.752 119.790 120.570 -0.048 0.000 2.530 207 I HA 0.686 4.856 4.170 -0.001 0.000 0.297 207 I C -0.285 175.850 176.117 0.029 0.000 1.011 207 I CA -0.870 60.412 61.300 -0.029 0.000 1.107 207 I CB 1.789 39.793 38.000 0.007 0.000 1.285 207 I HN 0.320 nan 8.210 nan 0.000 0.436 208 D N 3.250 123.698 120.400 0.081 0.000 2.453 208 D HA 0.054 4.694 4.640 -0.001 0.000 0.282 208 D C 0.702 177.106 176.300 0.173 0.000 1.222 208 D CA -0.165 53.907 54.000 0.121 0.000 1.079 208 D CB 0.191 41.074 40.800 0.138 0.000 1.128 208 D HN 0.716 nan 8.370 nan 0.000 0.568 209 D N -1.118 119.412 120.400 0.217 0.000 2.348 209 D HA -0.141 4.498 4.640 -0.001 0.000 0.216 209 D C 1.200 177.564 176.300 0.107 0.000 0.970 209 D CA 0.499 54.593 54.000 0.157 0.000 0.889 209 D CB -0.387 40.491 40.800 0.131 0.000 0.912 209 D HN 0.266 nan 8.370 nan 0.000 0.524 210 F N 0.250 120.276 119.950 0.127 0.000 2.749 210 F HA 0.339 4.865 4.527 -0.001 0.000 0.300 210 F C 2.102 178.057 175.800 0.259 0.000 1.103 210 F CA 0.428 58.526 58.000 0.163 0.000 1.342 210 F CB 0.693 39.771 39.000 0.130 0.000 1.098 210 F HN 0.192 nan 8.300 nan 0.000 0.586 211 G N 0.726 109.787 108.800 0.434 0.000 2.157 211 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.239 211 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.239 211 G C 0.471 175.753 174.900 0.638 0.000 0.982 211 G CA -0.511 44.940 45.100 0.585 0.000 0.650 211 G HN 0.280 nan 8.290 nan 0.000 0.527 212 R N -0.421 120.327 120.500 0.414 0.000 2.543 212 R HA 0.466 4.805 4.340 -0.001 0.000 0.277 212 R C 0.216 176.479 176.300 -0.062 0.000 1.074 212 R CA -0.609 55.647 56.100 0.260 0.000 1.076 212 R CB 0.878 31.271 30.300 0.154 0.000 0.993 212 R HN 0.204 nan 8.270 nan 0.000 0.459 213 L N 4.201 125.096 121.223 -0.546 0.000 2.319 213 L HA 0.197 4.536 4.340 -0.001 0.000 0.280 213 L C -0.537 176.118 176.870 -0.358 0.000 1.099 213 L CA 0.116 54.475 54.840 -0.802 0.000 0.828 213 L CB 0.660 41.782 42.059 -1.561 0.000 1.150 213 L HN 0.422 nan 8.230 nan 0.000 0.442 214 I N 6.798 127.237 120.570 -0.218 0.000 2.304 214 I HA 0.250 4.419 4.170 -0.001 0.000 0.291 214 I C -0.106 175.969 176.117 -0.071 0.000 1.018 214 I CA -0.348 60.890 61.300 -0.104 0.000 1.260 214 I CB 0.819 38.783 38.000 -0.060 0.000 1.390 214 I HN 0.379 nan 8.210 nan 0.000 0.475 215 I N 6.595 127.156 120.570 -0.015 0.000 2.378 215 I HA 0.334 4.503 4.170 -0.001 0.000 0.291 215 I C 0.517 176.667 176.117 0.054 0.000 0.992 215 I CA -0.618 60.712 61.300 0.050 0.000 1.154 215 I CB 1.457 39.576 38.000 0.197 0.000 1.315 215 I HN 0.499 nan 8.210 nan 0.000 0.448 216 R N 6.225 126.751 120.500 0.043 0.000 2.198 216 R HA 0.469 4.808 4.340 -0.001 0.000 0.339 216 R C -1.046 175.288 176.300 0.056 0.000 1.020 216 R CA -0.698 55.422 56.100 0.034 0.000 0.864 216 R CB 0.691 31.002 30.300 0.020 0.000 1.105 216 R HN 0.368 nan 8.270 nan 0.000 0.463 217 L N 3.175 124.430 121.223 0.054 0.000 2.466 217 L HA 0.072 4.411 4.340 -0.001 0.000 0.257 217 L C 1.395 178.289 176.870 0.040 0.000 1.189 217 L CA 0.309 55.192 54.840 0.072 0.000 0.813 217 L CB 0.773 42.863 42.059 0.051 0.000 1.118 217 L HN 0.613 nan 8.230 nan 0.000 0.471 218 D N -0.454 119.972 120.400 0.043 0.000 2.221 218 D HA -0.147 4.493 4.640 -0.001 0.000 0.204 218 D C 1.944 178.253 176.300 0.016 0.000 0.982 218 D CA 1.539 55.556 54.000 0.028 0.000 0.857 218 D CB 0.065 40.883 40.800 0.029 0.000 0.934 218 D HN 0.690 nan 8.370 nan 0.000 0.475 219 S N -0.980 114.727 115.700 0.011 0.000 2.481 219 S HA 0.119 4.588 4.470 -0.001 0.000 0.231 219 S C 1.826 176.423 174.600 -0.005 0.000 0.996 219 S CA 1.110 59.310 58.200 0.000 0.000 0.942 219 S CB 0.300 63.496 63.200 -0.008 0.000 0.768 219 S HN 0.339 nan 8.310 nan 0.000 0.520 220 G N 0.900 109.698 108.800 -0.003 0.000 2.238 220 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 220 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 220 G C -0.104 174.786 174.900 -0.018 0.000 0.996 220 G CA 0.086 45.181 45.100 -0.007 0.000 0.632 220 G HN 0.775 nan 8.290 nan 0.000 0.503 221 E N 0.705 120.887 120.200 -0.029 0.000 2.442 221 E HA 0.371 4.720 4.350 -0.001 0.000 0.262 221 E C -0.164 176.405 176.600 -0.053 0.000 1.004 221 E CA -0.036 56.333 56.400 -0.052 0.000 0.928 221 E CB 0.667 30.318 29.700 -0.081 0.000 0.937 221 E HN 0.217 nan 8.360 nan 0.000 0.446 222 V N 5.190 125.068 119.914 -0.060 0.000 2.417 222 V HA 0.329 4.448 4.120 -0.001 0.000 0.291 222 V C -0.117 175.926 176.094 -0.085 0.000 1.024 222 V CA -0.575 61.694 62.300 -0.052 0.000 0.861 222 V CB 1.527 33.328 31.823 -0.036 0.000 0.985 222 V HN 0.653 nan 8.190 nan 0.000 0.436 223 K N 3.620 123.970 120.400 -0.084 0.000 2.267 223 K HA 0.658 4.978 4.320 -0.001 0.000 0.246 223 K C -0.965 175.612 176.600 -0.038 0.000 0.954 223 K CA -0.967 55.251 56.287 -0.116 0.000 0.824 223 K CB 2.519 34.845 32.500 -0.290 0.000 1.167 223 K HN 0.514 nan 8.250 nan 0.000 0.431 224 K N 1.770 122.148 120.400 -0.036 0.000 2.394 224 K HA 0.310 4.630 4.320 -0.001 0.000 0.260 224 K C -0.917 175.691 176.600 0.013 0.000 0.967 224 K CA -0.705 55.567 56.287 -0.026 0.000 0.855 224 K CB 1.816 34.295 32.500 -0.035 0.000 1.101 224 K HN 0.189 nan 8.250 nan 0.000 0.433 225 V N 5.320 125.225 119.914 -0.016 0.000 2.432 225 V HA 0.295 4.415 4.120 -0.001 0.000 0.275 225 V C 0.594 176.793 176.094 0.174 0.000 1.043 225 V CA -0.615 61.714 62.300 0.048 0.000 0.925 225 V CB 0.574 32.349 31.823 -0.081 0.000 0.985 225 V HN 0.646 nan 8.190 nan 0.000 0.466 231 S N 4.352 120.065 115.700 0.021 0.000 2.410 231 S HA 0.719 5.188 4.470 -0.001 0.000 0.304 231 S C -0.542 174.042 174.600 -0.027 0.000 1.095 231 S CA -0.309 57.884 58.200 -0.011 0.000 1.089 231 S CB 1.028 64.214 63.200 -0.022 0.000 0.968 231 S HN 0.581 nan 8.310 nan 0.000 0.480 232 L N 3.871 125.070 121.223 -0.040 0.000 2.334 232 L HA 0.677 5.017 4.340 -0.001 0.000 0.276 232 L C -0.243 176.511 176.870 -0.194 0.000 1.014 232 L CA -0.432 54.342 54.840 -0.110 0.000 0.815 232 L CB 1.352 43.373 42.059 -0.063 0.000 1.268 232 L HN 0.641 nan 8.230 nan 0.000 0.428 233 R N 3.619 123.979 120.500 -0.233 0.000 2.574 233 R HA 0.447 4.786 4.340 -0.001 0.000 0.288 233 R C -1.712 174.468 176.300 -0.200 0.000 1.004 233 R CA -0.589 55.395 56.100 -0.194 0.000 0.895 233 R CB 0.995 31.244 30.300 -0.086 0.000 1.191 233 R HN 0.485 nan 8.270 nan 0.000 0.444 234 F N 4.410 124.381 119.950 0.035 0.000 2.427 234 F HA 0.336 4.862 4.527 -0.001 0.000 0.352 234 F C 0.458 176.244 175.800 -0.023 0.000 1.100 234 F CA -0.090 57.925 58.000 0.024 0.000 1.191 234 F CB 0.777 39.809 39.000 0.054 0.000 1.128 234 F HN 0.255 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.323 121.223 0.167 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.881 54.840 0.068 0.000 0.813 235 L CB 0.000 42.082 42.059 0.038 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502