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 2dzc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGXXXXX DATA SEQUENCE XXXXSPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N 1.589 122.811 121.223 -0.002 0.000 2.313 2 L HA 0.418 4.757 4.340 -0.002 0.000 0.214 2 L C 1.443 178.332 176.870 0.032 0.000 1.119 2 L CA 1.016 55.865 54.840 0.014 0.000 0.809 2 L CB -0.474 41.606 42.059 0.034 0.000 0.933 2 L HN 0.866 nan 8.230 nan 0.000 0.449 3 G N 1.396 110.213 108.800 0.028 0.000 2.305 3 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.287 3 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.287 3 G C 0.197 175.120 174.900 0.038 0.000 1.036 3 G CA -0.088 45.029 45.100 0.028 0.000 0.887 3 G HN 0.238 nan 8.290 nan 0.000 0.505 4 L N -0.628 120.626 121.223 0.052 0.000 2.456 4 L HA 0.261 4.600 4.340 -0.002 0.000 0.272 4 L C 1.278 178.171 176.870 0.037 0.000 1.189 4 L CA -0.113 54.760 54.840 0.055 0.000 0.846 4 L CB 0.593 42.697 42.059 0.076 0.000 1.111 4 L HN -0.005 nan 8.230 nan 0.000 0.475 5 K N 0.989 121.407 120.400 0.029 0.000 2.414 5 K HA 0.141 4.460 4.320 -0.002 0.000 0.204 5 K C 0.498 177.112 176.600 0.022 0.000 1.026 5 K CA -0.040 56.261 56.287 0.023 0.000 1.108 5 K CB 0.258 32.769 32.500 0.019 0.000 0.855 5 K HN 0.736 nan 8.250 nan 0.000 0.517 6 T N -1.666 112.902 114.554 0.023 0.000 2.860 6 T HA 0.165 4.514 4.350 -0.002 0.000 0.299 6 T C 1.371 176.091 174.700 0.034 0.000 1.045 6 T CA -0.248 61.866 62.100 0.023 0.000 1.071 6 T CB 1.349 70.225 68.868 0.013 0.000 0.985 6 T HN -0.104 nan 8.240 nan 0.000 0.537 7 S N 0.506 116.231 115.700 0.043 0.000 2.356 7 S HA 0.171 4.640 4.470 -0.002 0.000 0.219 7 S C 1.669 176.307 174.600 0.063 0.000 1.036 7 S CA 0.326 58.556 58.200 0.050 0.000 0.965 7 S CB -0.295 62.936 63.200 0.053 0.000 0.864 7 S HN 0.706 nan 8.310 nan 0.000 0.471 8 I N 0.092 120.714 120.570 0.085 0.000 3.518 8 I HA 0.258 4.427 4.170 -0.002 0.000 0.260 8 I C -0.156 175.992 176.117 0.052 0.000 1.148 8 I CA 0.088 61.446 61.300 0.096 0.000 1.440 8 I CB 0.171 38.287 38.000 0.193 0.000 1.485 8 I HN 0.045 nan 8.210 nan 0.000 0.456 9 I N 2.640 123.230 120.570 0.033 0.000 2.494 9 I HA 0.129 4.298 4.170 -0.002 0.000 0.289 9 I C 1.008 177.116 176.117 -0.016 0.000 1.106 9 I CA 0.722 62.004 61.300 -0.030 0.000 1.369 9 I CB 0.177 38.130 38.000 -0.079 0.000 1.410 9 I HN 0.575 nan 8.210 nan 0.000 0.523 10 G N 5.174 113.977 108.800 0.006 0.000 2.184 10 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.206 10 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.206 10 G C 1.073 176.009 174.900 0.061 0.000 0.995 10 G CA -0.249 44.877 45.100 0.044 0.000 0.651 10 G HN 0.630 nan 8.290 nan 0.000 0.511 11 R N -0.349 120.179 120.500 0.047 0.000 2.127 11 R HA 0.047 4.386 4.340 -0.002 0.000 0.238 11 R C 1.196 177.528 176.300 0.054 0.000 1.134 11 R CA 1.179 57.307 56.100 0.048 0.000 0.975 11 R CB 0.006 30.331 30.300 0.042 0.000 0.865 11 R HN 0.371 nan 8.270 nan 0.000 0.447 12 R N -0.321 120.216 120.500 0.061 0.000 2.673 12 R HA 0.447 4.786 4.340 -0.002 0.000 0.281 12 R C -1.565 174.795 176.300 0.100 0.000 0.991 12 R CA -0.657 55.485 56.100 0.070 0.000 0.896 12 R CB 2.933 33.269 30.300 0.059 0.000 1.201 12 R HN -0.162 nan 8.270 nan 0.000 0.457 13 V N 4.132 124.110 119.914 0.108 0.000 2.623 13 V HA 0.486 4.605 4.120 -0.002 0.000 0.304 13 V C -0.464 175.694 176.094 0.107 0.000 1.054 13 V CA -0.675 61.711 62.300 0.143 0.000 0.882 13 V CB 2.195 34.122 31.823 0.174 0.000 1.002 13 V HN 0.609 nan 8.190 nan 0.000 0.424 14 I N 5.157 125.808 120.570 0.134 0.000 2.354 14 I HA 0.397 4.566 4.170 -0.002 0.000 0.286 14 I C -1.000 175.171 176.117 0.091 0.000 1.007 14 I CA -0.664 60.675 61.300 0.065 0.000 1.167 14 I CB 1.239 39.307 38.000 0.114 0.000 1.320 14 I HN 0.694 nan 8.210 nan 0.000 0.458 15 Y N 7.709 127.918 120.300 -0.152 0.000 2.342 15 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 15 Y C -1.591 174.145 175.900 -0.273 0.000 1.067 15 Y CA -0.745 57.292 58.100 -0.105 0.000 1.128 15 Y CB 1.046 39.421 38.460 -0.141 0.000 1.200 15 Y HN 0.303 nan 8.280 nan 0.000 0.464 16 F N 4.489 123.834 119.950 -1.009 0.000 2.507 16 F HA 0.350 4.876 4.527 -0.001 0.000 0.325 16 F C 1.017 176.192 175.800 -1.041 0.000 1.116 16 F CA -0.671 56.815 58.000 -0.857 0.000 0.930 16 F CB 2.276 40.987 39.000 -0.481 0.000 1.146 16 F HN 0.613 nan 8.300 nan 0.000 0.447 17 Q N 0.926 120.384 119.800 -0.570 0.000 2.124 17 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 17 Q C 0.188 176.135 176.000 -0.089 0.000 0.977 17 Q CA 1.398 57.062 55.803 -0.231 0.000 0.850 17 Q CB 0.386 29.084 28.738 -0.066 0.000 0.901 17 Q HN 0.682 nan 8.270 nan 0.000 0.429 18 E N -0.471 119.693 120.200 -0.059 0.000 2.352 18 E HA 0.551 4.900 4.350 -0.002 0.000 0.280 18 E C -1.864 174.701 176.600 -0.059 0.000 0.930 18 E CA -0.368 56.007 56.400 -0.043 0.000 0.765 18 E CB 1.732 31.413 29.700 -0.031 0.000 1.219 18 E HN 0.080 nan 8.360 nan 0.000 0.434 19 I N 2.142 122.623 120.570 -0.148 0.000 3.004 19 I HA 0.240 4.409 4.170 -0.002 0.000 0.305 19 I C 1.086 177.081 176.117 -0.203 0.000 1.312 19 I CA -0.319 60.821 61.300 -0.267 0.000 0.992 19 I CB 2.312 39.945 38.000 -0.611 0.000 1.282 19 I HN 0.856 nan 8.210 nan 0.000 0.449 20 T N 0.629 115.076 114.554 -0.178 0.000 2.732 20 T HA 0.037 4.386 4.350 -0.002 0.000 0.261 20 T C 0.654 175.263 174.700 -0.152 0.000 1.040 20 T CA 0.848 62.868 62.100 -0.132 0.000 1.145 20 T CB -0.126 68.690 68.868 -0.087 0.000 0.866 20 T HN 0.479 nan 8.240 nan 0.000 0.427 21 S N 0.247 115.852 115.700 -0.158 0.000 2.592 21 S HA 0.428 4.897 4.470 -0.002 0.000 0.275 21 S C 0.836 175.355 174.600 -0.135 0.000 1.169 21 S CA -0.012 58.106 58.200 -0.136 0.000 0.958 21 S CB 1.499 64.644 63.200 -0.090 0.000 1.095 21 S HN 0.515 nan 8.310 nan 0.000 0.471 22 T N 2.937 117.415 114.554 -0.126 0.000 2.821 22 T HA -0.069 4.280 4.350 -0.002 0.000 0.267 22 T C 1.446 176.147 174.700 0.003 0.000 1.046 22 T CA 1.509 63.553 62.100 -0.093 0.000 1.139 22 T CB -0.589 68.261 68.868 -0.030 0.000 0.871 22 T HN 0.526 nan 8.240 nan 0.000 0.454 23 N N 1.244 119.938 118.700 -0.010 0.000 2.120 23 N HA -0.063 4.676 4.740 -0.002 0.000 0.188 23 N C 1.935 177.443 175.510 -0.003 0.000 1.024 23 N CA 1.185 54.232 53.050 -0.005 0.000 0.852 23 N CB -0.340 38.134 38.487 -0.021 0.000 1.003 23 N HN 0.504 nan 8.380 nan 0.000 0.424 24 E N -0.195 119.999 120.200 -0.010 0.000 2.077 24 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 24 E C 1.786 178.390 176.600 0.006 0.000 0.989 24 E CA 0.803 57.197 56.400 -0.011 0.000 0.800 24 E CB -0.288 29.401 29.700 -0.019 0.000 0.746 24 E HN 0.363 nan 8.360 nan 0.000 0.452 25 F N 1.260 121.143 119.950 -0.112 0.000 2.134 25 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 25 F C 2.281 178.055 175.800 -0.043 0.000 1.097 25 F CA 1.815 59.758 58.000 -0.096 0.000 1.264 25 F CB -0.438 38.442 39.000 -0.200 0.000 1.001 25 F HN 0.080 nan 8.300 nan 0.000 0.479 26 A N -0.007 122.866 122.820 0.089 0.000 1.972 26 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 26 A C 2.199 179.736 177.584 -0.078 0.000 1.169 26 A CA 1.795 53.842 52.037 0.017 0.000 0.635 26 A CB -0.593 18.441 19.000 0.056 0.000 0.810 26 A HN 0.472 nan 8.150 nan 0.000 0.446 27 K N -0.702 119.657 120.400 -0.069 0.000 2.062 27 K HA -0.073 4.246 4.320 -0.002 0.000 0.205 27 K C 1.994 178.539 176.600 -0.091 0.000 1.051 27 K CA 1.673 57.920 56.287 -0.067 0.000 0.941 27 K CB -0.237 32.235 32.500 -0.046 0.000 0.719 27 K HN 0.668 nan 8.250 nan 0.000 0.440 28 T N -1.834 112.638 114.554 -0.136 0.000 3.100 28 T HA 0.116 4.465 4.350 -0.002 0.000 0.253 28 T C 0.651 175.234 174.700 -0.195 0.000 1.118 28 T CA -0.335 61.680 62.100 -0.140 0.000 1.058 28 T CB 0.220 69.012 68.868 -0.127 0.000 0.953 28 T HN -0.170 nan 8.240 nan 0.000 0.515 29 S N 0.937 116.455 115.700 -0.303 0.000 2.509 29 S HA 0.487 4.956 4.470 -0.002 0.000 0.297 29 S C -1.185 173.339 174.600 -0.126 0.000 1.118 29 S CA -0.833 57.184 58.200 -0.305 0.000 1.074 29 S CB 0.908 63.691 63.200 -0.696 0.000 1.038 29 S HN 0.411 nan 8.310 nan 0.000 0.498 30 Y N 3.544 123.778 120.300 -0.110 0.000 2.480 30 Y HA 0.513 5.062 4.550 -0.002 0.000 0.341 30 Y C -0.942 174.943 175.900 -0.025 0.000 1.031 30 Y CA -0.205 57.864 58.100 -0.052 0.000 1.295 30 Y CB -0.119 38.323 38.460 -0.029 0.000 1.162 30 Y HN 0.485 nan 8.280 nan 0.000 0.523 31 L N 6.249 127.065 121.223 -0.678 0.000 2.445 31 L HA 0.350 4.689 4.340 -0.002 0.000 0.262 31 L C -0.572 175.981 176.870 -0.528 0.000 0.974 31 L CA -1.268 53.309 54.840 -0.438 0.000 0.822 31 L CB 2.320 44.282 42.059 -0.162 0.000 1.339 31 L HN 0.641 nan 8.230 nan 0.000 0.409 32 E N 1.492 121.500 120.200 -0.320 0.000 2.404 32 E HA 0.080 4.429 4.350 -0.002 0.000 0.261 32 E C -0.292 176.239 176.600 -0.116 0.000 1.074 32 E CA -0.588 55.698 56.400 -0.191 0.000 0.917 32 E CB 1.081 30.749 29.700 -0.053 0.000 0.965 32 E HN 0.557 nan 8.360 nan 0.000 0.433 33 E N 0.889 121.051 120.200 -0.063 0.000 2.442 33 E HA 0.059 4.408 4.350 -0.002 0.000 0.262 33 E C 0.647 177.234 176.600 -0.021 0.000 1.004 33 E CA 1.049 57.430 56.400 -0.031 0.000 0.928 33 E CB 0.045 29.765 29.700 0.033 0.000 0.937 33 E HN 0.830 nan 8.360 nan 0.000 0.446 34 G N 3.086 111.853 108.800 -0.055 0.000 2.195 34 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.246 34 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.246 34 G C 0.320 175.207 174.900 -0.022 0.000 0.984 34 G CA 0.262 45.334 45.100 -0.048 0.000 0.633 34 G HN 0.630 nan 8.290 nan 0.000 0.525 35 T N 1.311 115.857 114.554 -0.014 0.000 2.888 35 T HA 0.447 4.796 4.350 -0.002 0.000 0.301 35 T C 0.429 175.159 174.700 0.050 0.000 1.001 35 T CA 0.269 62.386 62.100 0.029 0.000 1.147 35 T CB 2.100 70.985 68.868 0.028 0.000 0.931 35 T HN 0.512 nan 8.240 nan 0.000 0.541 36 V N 5.366 125.341 119.914 0.102 0.000 2.398 36 V HA 0.393 4.512 4.120 -0.002 0.000 0.286 36 V C -0.060 176.152 176.094 0.197 0.000 1.026 36 V CA -0.925 61.460 62.300 0.141 0.000 0.868 36 V CB 1.407 33.350 31.823 0.201 0.000 0.982 36 V HN 0.696 nan 8.190 nan 0.000 0.443 37 I N 5.478 126.164 120.570 0.192 0.000 2.339 37 I HA 0.549 4.718 4.170 -0.002 0.000 0.290 37 I C -0.200 176.036 176.117 0.198 0.000 0.994 37 I CA -0.358 61.075 61.300 0.221 0.000 1.191 37 I CB 1.477 39.601 38.000 0.207 0.000 1.343 37 I HN 0.389 nan 8.210 nan 0.000 0.458 38 V N 5.897 125.949 119.914 0.231 0.000 2.841 38 V HA 0.928 5.047 4.120 -0.002 0.000 0.310 38 V C -0.980 175.233 176.094 0.197 0.000 1.090 38 V CA -0.285 62.143 62.300 0.214 0.000 0.930 38 V CB 2.090 34.045 31.823 0.220 0.000 1.014 38 V HN 0.916 nan 8.190 nan 0.000 0.425 39 A N 3.649 126.574 122.820 0.174 0.000 2.475 39 A HA 0.655 4.974 4.320 -0.002 0.000 0.301 39 A C 0.182 177.906 177.584 0.232 0.000 1.059 39 A CA -0.397 51.707 52.037 0.111 0.000 0.710 39 A CB 1.619 20.619 19.000 0.001 0.000 1.288 39 A HN 0.788 nan 8.150 nan 0.000 0.408 40 D N 0.523 121.028 120.400 0.176 0.000 2.178 40 D HA -0.033 4.606 4.640 -0.002 0.000 0.201 40 D C 0.422 176.920 176.300 0.331 0.000 0.980 40 D CA 1.945 56.090 54.000 0.241 0.000 0.842 40 D CB 0.138 41.050 40.800 0.186 0.000 0.948 40 D HN 0.693 nan 8.370 nan 0.000 0.472 41 K N -0.702 119.816 120.400 0.197 0.000 2.562 41 K HA 0.411 4.730 4.320 -0.002 0.000 0.267 41 K C -1.264 175.265 176.600 -0.119 0.000 0.938 41 K CA -0.856 55.463 56.287 0.054 0.000 0.840 41 K CB 1.688 34.204 32.500 0.027 0.000 1.390 41 K HN -0.273 nan 8.250 nan 0.000 0.428 42 Q N 1.207 120.815 119.800 -0.320 0.000 2.316 42 Q HA 0.225 4.564 4.340 -0.002 0.000 0.264 42 Q C 0.162 176.015 176.000 -0.245 0.000 0.987 42 Q CA -0.640 54.990 55.803 -0.287 0.000 0.852 42 Q CB 2.158 30.677 28.738 -0.366 0.000 1.287 42 Q HN 0.899 nan 8.270 nan 0.000 0.448 43 T N -0.967 113.483 114.554 -0.173 0.000 3.051 43 T HA 0.162 4.511 4.350 -0.002 0.000 0.255 43 T C 0.906 175.530 174.700 -0.128 0.000 1.085 43 T CA 0.277 62.297 62.100 -0.134 0.000 1.109 43 T CB 0.359 69.170 68.868 -0.095 0.000 0.921 43 T HN 0.464 nan 8.240 nan 0.000 0.488 44 M N 1.579 121.098 119.600 -0.136 0.000 3.269 44 M HA 0.440 4.919 4.480 -0.002 0.000 0.340 44 M C 0.087 176.315 176.300 -0.121 0.000 1.662 44 M CA 0.247 55.478 55.300 -0.114 0.000 0.547 44 M CB 0.391 32.941 32.600 -0.084 0.000 1.449 44 M HN 0.679 nan 8.290 nan 0.000 0.459 56 P HA 0.204 nan 4.420 nan 0.000 0.274 56 P C -0.163 177.339 177.300 0.337 0.000 1.256 56 P CA -0.219 62.949 63.100 0.113 0.000 0.795 56 P CB 0.636 32.396 31.700 0.101 0.000 1.038 57 E N -0.031 120.293 120.200 0.207 0.000 2.452 57 E HA 0.132 4.481 4.350 -0.002 0.000 0.261 57 E C 1.153 177.857 176.600 0.174 0.000 0.987 57 E CA 1.493 58.013 56.400 0.200 0.000 0.926 57 E CB -0.145 29.622 29.700 0.112 0.000 0.934 57 E HN 0.803 nan 8.360 nan 0.000 0.452 58 G N 2.734 111.607 108.800 0.122 0.000 2.278 58 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.210 58 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.210 58 G C 0.504 175.349 174.900 -0.090 0.000 1.000 58 G CA 0.036 45.152 45.100 0.027 0.000 0.635 58 G HN 0.830 nan 8.290 nan 0.000 0.495 59 G N -0.544 108.165 108.800 -0.152 0.000 2.511 59 G HA2 0.676 4.635 3.960 -0.002 0.000 0.316 59 G HA3 0.676 4.635 3.960 -0.002 0.000 0.316 59 G C -0.752 173.444 174.900 -1.173 0.000 1.210 59 G CA -0.520 44.110 45.100 -0.784 0.000 0.969 59 G HN 0.903 nan 8.290 nan 0.000 0.492 60 L N 0.422 120.907 121.223 -1.229 0.000 2.277 60 L HA 0.594 4.933 4.340 -0.002 0.000 0.284 60 L C -1.418 175.013 176.870 -0.731 0.000 1.028 60 L CA -1.174 53.233 54.840 -0.722 0.000 0.835 60 L CB 0.301 42.152 42.059 -0.347 0.000 1.215 60 L HN 0.505 nan 8.230 nan 0.000 0.425 61 W N 7.705 129.030 121.300 0.042 0.000 2.336 61 W HA 0.617 5.276 4.660 -0.001 0.000 0.315 61 W C -0.901 175.642 176.519 0.040 0.000 1.016 61 W CA -0.928 56.428 57.345 0.019 0.000 1.318 61 W CB 1.050 30.505 29.460 -0.008 0.000 1.247 61 W HN 0.393 nan 8.180 nan 0.000 0.414 62 L N 0.494 121.851 121.223 0.222 0.000 2.491 62 L HA 0.938 5.277 4.340 -0.002 0.000 0.254 62 L C -0.443 176.490 176.870 0.104 0.000 1.048 62 L CA -1.144 53.797 54.840 0.167 0.000 0.855 62 L CB 1.890 44.066 42.059 0.196 0.000 1.466 62 L HN 0.036 nan 8.230 nan 0.000 0.409 63 S N 0.595 116.347 115.700 0.088 0.000 2.541 63 S HA 0.853 5.322 4.470 -0.002 0.000 0.280 63 S C -0.863 173.756 174.600 0.032 0.000 1.112 63 S CA -0.407 57.819 58.200 0.043 0.000 0.925 63 S CB 1.534 64.759 63.200 0.041 0.000 1.067 63 S HN 0.588 nan 8.310 nan 0.000 0.479 64 I N 1.886 122.443 120.570 -0.021 0.000 2.465 64 I HA 0.410 4.579 4.170 -0.002 0.000 0.291 64 I C -0.763 175.303 176.117 -0.084 0.000 1.014 64 I CA -1.040 60.226 61.300 -0.057 0.000 1.093 64 I CB 1.916 39.845 38.000 -0.118 0.000 1.267 64 I HN 0.258 nan 8.210 nan 0.000 0.431 65 V N 7.334 127.202 119.914 -0.076 0.000 2.432 65 V HA 0.396 4.515 4.120 -0.002 0.000 0.271 65 V C 0.040 176.058 176.094 -0.128 0.000 1.046 65 V CA -0.118 62.130 62.300 -0.086 0.000 0.945 65 V CB 0.936 32.714 31.823 -0.076 0.000 0.992 65 V HN 0.447 nan 8.190 nan 0.000 0.471 66 L N 4.045 125.197 121.223 -0.119 0.000 2.409 66 L HA 0.618 4.957 4.340 -0.002 0.000 0.262 66 L C -0.090 176.784 176.870 0.006 0.000 0.992 66 L CA -0.331 54.438 54.840 -0.118 0.000 0.817 66 L CB 2.516 44.426 42.059 -0.248 0.000 1.350 66 L HN 0.505 nan 8.230 nan 0.000 0.411 67 S N 1.750 117.507 115.700 0.096 0.000 2.359 67 S HA 0.238 4.707 4.470 -0.002 0.000 0.148 67 S C -2.535 172.173 174.600 0.180 0.000 1.610 67 S CA -0.693 57.573 58.200 0.111 0.000 1.274 67 S CB 0.574 63.819 63.200 0.075 0.000 1.380 67 S HN 0.400 nan 8.310 nan 0.000 0.380 68 P HA 0.131 nan 4.420 nan 0.000 0.267 68 P C -0.632 176.758 177.300 0.150 0.000 1.209 68 P CA -0.255 63.010 63.100 0.275 0.000 0.763 68 P CB 0.573 32.533 31.700 0.434 0.000 0.816 69 K N 3.459 123.910 120.400 0.085 0.000 2.502 69 K HA 0.237 4.556 4.320 -0.002 0.000 0.244 69 K C 0.324 176.926 176.600 0.003 0.000 1.249 69 K CA -0.318 55.994 56.287 0.043 0.000 1.193 69 K CB -0.317 32.199 32.500 0.026 0.000 1.674 69 K HN 0.377 nan 8.250 nan 0.000 0.302 70 V N -1.343 118.581 119.914 0.017 0.000 3.074 70 V HA 0.654 4.773 4.120 -0.002 0.000 0.314 70 V C -2.590 173.500 176.094 -0.006 0.000 1.117 70 V CA -2.808 59.467 62.300 -0.042 0.000 1.014 70 V CB 1.485 33.241 31.823 -0.112 0.000 1.057 70 V HN 0.139 nan 8.190 nan 0.000 0.438 71 P HA 0.139 nan 4.420 nan 0.000 0.267 71 P C 0.444 177.763 177.300 0.031 0.000 1.200 71 P CA 0.166 63.264 63.100 -0.003 0.000 0.772 71 P CB 0.544 32.229 31.700 -0.025 0.000 0.855 72 Q N 3.877 123.702 119.800 0.043 0.000 2.133 72 Q HA -0.267 4.072 4.340 -0.002 0.000 0.208 72 Q C 1.672 177.720 176.000 0.080 0.000 0.991 72 Q CA 2.361 58.202 55.803 0.062 0.000 0.867 72 Q CB -0.527 28.245 28.738 0.056 0.000 0.911 72 Q HN 0.527 nan 8.270 nan 0.000 0.417 73 K N -1.004 119.438 120.400 0.069 0.000 2.280 73 K HA -0.131 4.188 4.320 -0.002 0.000 0.202 73 K C 0.856 177.498 176.600 0.071 0.000 1.047 73 K CA 1.554 57.888 56.287 0.080 0.000 0.942 73 K CB 0.014 32.538 32.500 0.039 0.000 0.739 73 K HN 0.196 nan 8.250 nan 0.000 0.457 74 D N 1.158 121.604 120.400 0.078 0.000 2.327 74 D HA 0.047 4.686 4.640 -0.002 0.000 0.205 74 D C 1.969 178.455 176.300 0.310 0.000 0.989 74 D CA 0.330 54.424 54.000 0.156 0.000 0.873 74 D CB 0.104 40.927 40.800 0.038 0.000 0.955 74 D HN 0.179 nan 8.370 nan 0.000 0.515 75 L N 1.076 122.437 121.223 0.229 0.000 2.089 75 L HA -0.167 4.172 4.340 -0.002 0.000 0.213 75 L C -0.464 176.518 176.870 0.187 0.000 1.079 75 L CA 1.407 56.378 54.840 0.218 0.000 0.758 75 L CB -1.629 40.514 42.059 0.141 0.000 0.891 75 L HN 0.026 nan 8.230 nan 0.000 0.433 76 P HA -0.141 nan 4.420 nan 0.000 0.223 76 P C 1.076 178.533 177.300 0.262 0.000 1.151 76 P CA 1.141 64.392 63.100 0.251 0.000 0.787 76 P CB 0.014 31.866 31.700 0.253 0.000 0.788 77 K N -0.794 119.764 120.400 0.263 0.000 2.504 77 K HA 0.020 4.339 4.320 -0.002 0.000 0.195 77 K C 1.585 178.094 176.600 -0.152 0.000 1.036 77 K CA 0.325 56.726 56.287 0.190 0.000 0.984 77 K CB -0.308 32.488 32.500 0.493 0.000 0.788 77 K HN 0.109 nan 8.250 nan 0.000 0.488 78 I N 0.844 121.280 120.570 -0.223 0.000 2.248 78 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 78 I C 2.109 178.036 176.117 -0.317 0.000 1.107 78 I CA 1.384 62.491 61.300 -0.322 0.000 1.373 78 I CB -0.928 36.952 38.000 -0.200 0.000 1.055 78 I HN -0.056 nan 8.210 nan 0.000 0.418 79 V N 0.779 120.440 119.914 -0.421 0.000 2.392 79 V HA -0.288 3.831 4.120 -0.002 0.000 0.249 79 V C 2.351 178.203 176.094 -0.404 0.000 1.059 79 V CA 1.763 63.779 62.300 -0.472 0.000 1.051 79 V CB -0.846 30.564 31.823 -0.689 0.000 0.658 79 V HN 0.167 nan 8.190 nan 0.000 0.455 80 F N -0.293 119.525 119.950 -0.221 0.000 2.293 80 F HA -0.041 4.485 4.527 -0.002 0.000 0.300 80 F C 2.059 177.782 175.800 -0.128 0.000 1.086 80 F CA 0.746 58.645 58.000 -0.168 0.000 1.375 80 F CB -1.021 37.899 39.000 -0.133 0.000 1.045 80 F HN 0.092 nan 8.300 nan 0.000 0.516 81 L N -0.424 120.787 121.223 -0.019 0.000 2.046 81 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 81 L C 2.797 179.639 176.870 -0.047 0.000 1.077 81 L CA 1.495 56.305 54.840 -0.051 0.000 0.747 81 L CB -1.476 40.496 42.059 -0.145 0.000 0.896 81 L HN 0.245 nan 8.230 nan 0.000 0.432 82 G N -0.436 108.315 108.800 -0.083 0.000 2.421 82 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 82 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 82 G C 1.787 176.662 174.900 -0.042 0.000 1.171 82 G CA 0.810 45.865 45.100 -0.075 0.000 0.775 82 G HN 0.455 nan 8.290 nan 0.000 0.543 83 A N 0.110 122.916 122.820 -0.022 0.000 1.877 83 A HA 0.060 4.379 4.320 -0.002 0.000 0.216 83 A C 2.603 180.198 177.584 0.020 0.000 1.186 83 A CA 1.919 53.962 52.037 0.009 0.000 0.620 83 A CB -0.703 18.329 19.000 0.054 0.000 0.822 83 A HN 0.265 nan 8.150 nan 0.000 0.443 84 V N -0.079 119.856 119.914 0.034 0.000 2.427 84 V HA -0.146 3.973 4.120 -0.002 0.000 0.248 84 V C 2.799 178.899 176.094 0.010 0.000 1.051 84 V CA 1.800 64.116 62.300 0.027 0.000 1.048 84 V CB -1.398 30.448 31.823 0.037 0.000 0.666 84 V HN 0.623 nan 8.190 nan 0.000 0.456 85 G N -0.160 108.639 108.800 -0.002 0.000 2.440 85 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 85 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 85 G C 1.673 176.562 174.900 -0.019 0.000 1.154 85 G CA 1.270 46.361 45.100 -0.014 0.000 0.767 85 G HN 0.384 nan 8.290 nan 0.000 0.552 86 V N 0.402 120.301 119.914 -0.025 0.000 2.358 86 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 86 V C 3.033 179.118 176.094 -0.014 0.000 1.047 86 V CA 1.423 63.705 62.300 -0.031 0.000 1.035 86 V CB -0.305 31.496 31.823 -0.036 0.000 0.658 86 V HN 0.248 nan 8.190 nan 0.000 0.452 87 V N 0.036 119.948 119.914 -0.003 0.000 2.332 87 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 87 V C 2.418 178.521 176.094 0.016 0.000 1.055 87 V CA 2.210 64.513 62.300 0.005 0.000 1.038 87 V CB -0.670 31.157 31.823 0.007 0.000 0.651 87 V HN 0.644 nan 8.190 nan 0.000 0.450 88 E N -0.374 119.836 120.200 0.017 0.000 2.077 88 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 88 E C 2.295 178.924 176.600 0.049 0.000 0.989 88 E CA 1.738 58.153 56.400 0.026 0.000 0.800 88 E CB -0.315 29.397 29.700 0.019 0.000 0.746 88 E HN 0.551 nan 8.360 nan 0.000 0.452 89 T N 1.625 116.210 114.554 0.050 0.000 2.777 89 T HA -0.096 4.253 4.350 -0.002 0.000 0.266 89 T C 1.964 176.771 174.700 0.179 0.000 1.040 89 T CA 0.745 62.910 62.100 0.108 0.000 1.141 89 T CB -0.169 68.723 68.868 0.040 0.000 0.868 89 T HN 0.073 nan 8.240 nan 0.000 0.444 90 L N 0.746 122.017 121.223 0.080 0.000 2.042 90 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 90 L C 2.696 179.648 176.870 0.135 0.000 1.076 90 L CA 1.401 56.291 54.840 0.083 0.000 0.749 90 L CB -0.474 41.594 42.059 0.016 0.000 0.893 90 L HN 0.216 nan 8.230 nan 0.000 0.432 91 K N 0.503 120.957 120.400 0.089 0.000 2.103 91 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 91 K C 1.871 178.512 176.600 0.067 0.000 1.048 91 K CA 1.528 57.853 56.287 0.063 0.000 0.930 91 K CB 0.033 32.553 32.500 0.034 0.000 0.716 91 K HN 0.359 nan 8.250 nan 0.000 0.444 92 E N -0.747 119.508 120.200 0.092 0.000 2.204 92 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 92 E C 0.940 177.472 176.600 -0.113 0.000 0.990 92 E CA 0.888 57.284 56.400 -0.006 0.000 0.821 92 E CB 0.021 29.720 29.700 -0.003 0.000 0.750 92 E HN 0.282 nan 8.360 nan 0.000 0.477 93 F N 0.090 120.030 119.950 -0.016 0.000 2.660 93 F HA 0.174 4.700 4.527 -0.002 0.000 0.302 93 F C 0.527 176.319 175.800 -0.013 0.000 1.103 93 F CA -0.050 57.941 58.000 -0.015 0.000 1.340 93 F CB 0.427 39.417 39.000 -0.017 0.000 1.048 93 F HN -0.273 nan 8.300 nan 0.000 0.551 94 S N 0.783 116.542 115.700 0.099 0.000 3.748 94 S HA -0.193 4.276 4.470 -0.002 0.000 0.329 94 S C -0.070 174.568 174.600 0.063 0.000 1.104 94 S CA 0.237 58.471 58.200 0.057 0.000 0.954 94 S CB -2.117 61.103 63.200 0.034 0.000 0.910 94 S HN 0.326 nan 8.310 nan 0.000 0.494 95 I N 1.385 122.000 120.570 0.075 0.000 2.465 95 I HA 0.326 4.495 4.170 -0.002 0.000 0.291 95 I C -0.550 175.583 176.117 0.027 0.000 1.014 95 I CA -0.643 60.685 61.300 0.046 0.000 1.093 95 I CB 1.567 39.593 38.000 0.043 0.000 1.267 95 I HN -0.039 nan 8.210 nan 0.000 0.431 96 D N 6.295 126.700 120.400 0.009 0.000 2.456 96 D HA 0.296 4.935 4.640 -0.002 0.000 0.219 96 D C 0.239 176.527 176.300 -0.020 0.000 1.126 96 D CA 0.059 54.056 54.000 -0.005 0.000 0.890 96 D CB 1.742 42.536 40.800 -0.011 0.000 1.025 96 D HN 0.679 nan 8.370 nan 0.000 0.511 97 G N 2.052 110.842 108.800 -0.017 0.000 2.367 97 G HA2 0.498 4.457 3.960 -0.002 0.000 0.314 97 G HA3 0.498 4.457 3.960 -0.002 0.000 0.314 97 G C 0.009 174.887 174.900 -0.036 0.000 1.130 97 G CA -0.617 44.466 45.100 -0.028 0.000 0.864 97 G HN 0.146 nan 8.290 nan 0.000 0.486 98 R N 1.149 121.615 120.500 -0.057 0.000 2.670 98 R HA 0.367 4.706 4.340 -0.002 0.000 0.289 98 R C -0.433 175.858 176.300 -0.016 0.000 0.965 98 R CA -0.919 55.147 56.100 -0.057 0.000 0.899 98 R CB 2.137 32.358 30.300 -0.132 0.000 1.173 98 R HN 0.482 nan 8.270 nan 0.000 0.456 99 I N 2.213 122.801 120.570 0.029 0.000 2.416 99 I HA 0.133 4.302 4.170 -0.002 0.000 0.288 99 I C 0.872 177.086 176.117 0.161 0.000 1.051 99 I CA -0.040 61.310 61.300 0.084 0.000 1.375 99 I CB 0.637 38.697 38.000 0.100 0.000 1.407 99 I HN 0.204 nan 8.210 nan 0.000 0.516 100 K N 7.702 128.216 120.400 0.191 0.000 2.266 100 K HA 0.100 4.419 4.320 -0.002 0.000 0.274 100 K C -0.574 176.174 176.600 0.248 0.000 1.090 100 K CA -0.645 55.826 56.287 0.307 0.000 0.925 100 K CB 0.511 33.198 32.500 0.312 0.000 1.225 100 K HN 0.539 nan 8.250 nan 0.000 0.458 101 W N 7.911 129.279 121.300 0.113 0.000 2.391 101 W HA -0.033 4.626 4.660 -0.002 0.000 0.339 101 W C -1.759 174.803 176.519 0.072 0.000 1.252 101 W CA -0.883 56.527 57.345 0.108 0.000 1.304 101 W CB 0.887 30.413 29.460 0.110 0.000 1.179 101 W HN 0.548 nan 8.180 nan 0.000 0.567 102 P HA 0.015 nan 4.420 nan 0.000 0.277 102 P C 0.082 177.152 177.300 -0.385 0.000 1.260 102 P CA 0.707 63.262 63.100 -0.907 0.000 0.878 102 P CB 0.565 31.280 31.700 -1.641 0.000 1.319 103 N N -0.772 117.767 118.700 -0.268 0.000 2.160 103 N HA 0.094 4.833 4.740 -0.002 0.000 0.226 103 N C -0.606 174.859 175.510 -0.075 0.000 1.256 103 N CA -0.104 52.838 53.050 -0.180 0.000 0.890 103 N CB 0.201 38.563 38.487 -0.208 0.000 1.116 103 N HN -0.120 nan 8.380 nan 0.000 0.517 104 D N 0.405 120.791 120.400 -0.023 0.000 2.350 104 D HA 0.456 5.095 4.640 -0.002 0.000 0.238 104 D C -0.614 175.711 176.300 0.041 0.000 0.989 104 D CA -0.483 53.528 54.000 0.017 0.000 0.921 104 D CB 3.043 43.869 40.800 0.042 0.000 1.297 104 D HN -0.210 nan 8.370 nan 0.000 0.490 105 V N 1.843 121.776 119.914 0.032 0.000 2.487 105 V HA 0.455 4.574 4.120 -0.002 0.000 0.298 105 V C -0.140 175.967 176.094 0.021 0.000 1.028 105 V CA -0.696 61.618 62.300 0.023 0.000 0.860 105 V CB 1.475 33.300 31.823 0.004 0.000 0.991 105 V HN 0.303 nan 8.190 nan 0.000 0.427 106 L N 4.574 125.799 121.223 0.003 0.000 2.319 106 L HA 0.798 5.137 4.340 -0.002 0.000 0.267 106 L C -0.871 175.965 176.870 -0.056 0.000 1.011 106 L CA -1.078 53.753 54.840 -0.015 0.000 0.818 106 L CB 2.282 44.320 42.059 -0.035 0.000 1.316 106 L HN 0.307 nan 8.230 nan 0.000 0.432 107 V N 1.635 121.527 119.914 -0.037 0.000 2.409 107 V HA 0.302 4.421 4.120 -0.002 0.000 0.290 107 V C -0.291 175.788 176.094 -0.025 0.000 1.017 107 V CA -0.691 61.585 62.300 -0.039 0.000 0.841 107 V CB 1.279 33.093 31.823 -0.015 0.000 1.003 107 V HN 0.888 nan 8.190 nan 0.000 0.426 108 N N 4.471 123.140 118.700 -0.052 0.000 2.740 108 N HA -0.261 4.478 4.740 -0.002 0.000 0.248 108 N C 0.154 175.733 175.510 0.115 0.000 1.062 108 N CA 1.161 54.221 53.050 0.016 0.000 0.704 108 N CB -1.198 37.313 38.487 0.041 0.000 0.968 108 N HN 0.958 nan 8.380 nan 0.000 0.547 109 Y N -3.067 117.211 120.300 -0.036 0.000 4.798 109 Y HA -0.315 4.234 4.550 -0.001 0.000 0.237 109 Y C 0.472 176.383 175.900 0.018 0.000 1.017 109 Y CA 1.348 59.427 58.100 -0.035 0.000 2.010 109 Y CB -1.272 37.142 38.460 -0.076 0.000 1.582 109 Y HN 0.247 nan 8.280 nan 0.000 0.621 110 K N 1.302 121.772 120.400 0.117 0.000 2.235 110 K HA 0.322 4.641 4.320 -0.002 0.000 0.266 110 K C 0.156 176.798 176.600 0.071 0.000 0.980 110 K CA -1.031 55.314 56.287 0.096 0.000 0.849 110 K CB 1.788 34.329 32.500 0.068 0.000 1.098 110 K HN 0.030 nan 8.250 nan 0.000 0.445 111 K N 3.516 123.965 120.400 0.083 0.000 2.447 111 K HA 0.019 4.339 4.320 -0.002 0.000 0.281 111 K C 0.376 177.005 176.600 0.048 0.000 1.031 111 K CA 0.238 56.566 56.287 0.068 0.000 1.019 111 K CB 0.395 32.941 32.500 0.076 0.000 0.918 111 K HN 0.648 nan 8.250 nan 0.000 0.476 112 I N 2.373 122.961 120.570 0.031 0.000 4.471 112 I HA 0.232 4.401 4.170 -0.002 0.000 0.326 112 I C -0.462 175.660 176.117 0.007 0.000 1.300 112 I CA 0.010 61.317 61.300 0.012 0.000 1.237 112 I CB 0.769 38.762 38.000 -0.012 0.000 1.195 112 I HN 0.688 nan 8.210 nan 0.000 0.427 113 A N -0.299 122.532 122.820 0.018 0.000 2.606 113 A HA 0.768 5.087 4.320 -0.002 0.000 0.293 113 A C -0.788 176.814 177.584 0.031 0.000 1.082 113 A CA -0.165 51.883 52.037 0.019 0.000 0.685 113 A CB 1.212 20.203 19.000 -0.015 0.000 1.284 113 A HN 0.166 nan 8.150 nan 0.000 0.408 114 G N -0.435 108.389 108.800 0.041 0.000 2.638 114 G HA2 0.625 4.584 3.960 -0.002 0.000 0.302 114 G HA3 0.625 4.584 3.960 -0.002 0.000 0.302 114 G C -1.540 173.363 174.900 0.005 0.000 1.365 114 G CA -0.492 44.621 45.100 0.022 0.000 0.987 114 G HN 1.127 nan 8.290 nan 0.000 0.495 115 V N 1.892 121.785 119.914 -0.036 0.000 2.555 115 V HA 0.632 4.751 4.120 -0.002 0.000 0.302 115 V C -0.311 175.735 176.094 -0.081 0.000 1.038 115 V CA -0.653 61.610 62.300 -0.061 0.000 0.887 115 V CB 1.613 33.378 31.823 -0.098 0.000 0.991 115 V HN 0.622 nan 8.190 nan 0.000 0.434 116 L N 4.835 126.016 121.223 -0.070 0.000 2.441 116 L HA 0.604 4.943 4.340 -0.002 0.000 0.270 116 L C -0.980 175.844 176.870 -0.077 0.000 0.973 116 L CA -0.625 54.171 54.840 -0.073 0.000 0.842 116 L CB 2.193 44.223 42.059 -0.049 0.000 1.239 116 L HN 0.356 nan 8.230 nan 0.000 0.406 117 V N 2.945 122.805 119.914 -0.090 0.000 2.398 117 V HA 0.456 4.575 4.120 -0.002 0.000 0.286 117 V C -0.091 175.969 176.094 -0.058 0.000 1.026 117 V CA -0.439 61.812 62.300 -0.082 0.000 0.868 117 V CB 1.812 33.572 31.823 -0.105 0.000 0.982 117 V HN 0.746 nan 8.190 nan 0.000 0.443 118 E N 2.075 122.247 120.200 -0.047 0.000 2.393 118 E HA 0.862 5.211 4.350 -0.002 0.000 0.265 118 E C -0.217 176.366 176.600 -0.029 0.000 0.941 118 E CA -0.817 55.562 56.400 -0.035 0.000 0.801 118 E CB 2.607 32.287 29.700 -0.034 0.000 1.313 118 E HN 0.814 nan 8.360 nan 0.000 0.435 119 G N 0.365 109.153 108.800 -0.021 0.000 2.677 119 G HA2 0.613 4.572 3.960 -0.002 0.000 0.291 119 G HA3 0.613 4.572 3.960 -0.002 0.000 0.291 119 G C -1.562 173.330 174.900 -0.012 0.000 1.435 119 G CA -0.596 44.495 45.100 -0.014 0.000 0.826 119 G HN 0.221 nan 8.290 nan 0.000 0.491 120 K N 0.465 120.861 120.400 -0.007 0.000 2.651 120 K HA 0.518 4.837 4.320 -0.002 0.000 0.259 120 K C 0.393 176.997 176.600 0.007 0.000 1.017 120 K CA 0.048 56.333 56.287 -0.004 0.000 0.897 120 K CB 1.800 34.292 32.500 -0.012 0.000 1.262 120 K HN 1.715 nan 8.250 nan 0.000 0.460 121 G N 2.669 111.476 108.800 0.012 0.000 2.550 121 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.277 121 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.277 121 G C 0.172 175.087 174.900 0.026 0.000 1.190 121 G CA 0.349 45.461 45.100 0.021 0.000 0.971 121 G HN 0.682 nan 8.290 nan 0.000 0.559 122 D N 1.370 121.792 120.400 0.035 0.000 2.319 122 D HA 0.114 4.753 4.640 -0.002 0.000 0.230 122 D C 0.878 177.202 176.300 0.039 0.000 1.094 122 D CA 0.589 54.614 54.000 0.041 0.000 0.856 122 D CB -0.095 40.735 40.800 0.050 0.000 0.915 122 D HN 0.498 nan 8.370 nan 0.000 0.517 123 K N 0.690 121.105 120.400 0.025 0.000 2.221 123 K HA 0.425 4.744 4.320 -0.002 0.000 0.258 123 K C -0.787 175.813 176.600 0.000 0.000 0.944 123 K CA -0.582 55.710 56.287 0.009 0.000 0.823 123 K CB 1.425 33.919 32.500 -0.010 0.000 1.113 123 K HN -0.133 nan 8.250 nan 0.000 0.431 124 I N 3.967 124.533 120.570 -0.007 0.000 2.433 124 I HA 0.264 4.433 4.170 -0.002 0.000 0.292 124 I C -0.817 175.271 176.117 -0.047 0.000 1.001 124 I CA -1.299 59.989 61.300 -0.019 0.000 1.119 124 I CB 2.122 40.117 38.000 -0.007 0.000 1.289 124 I HN 0.317 nan 8.210 nan 0.000 0.438 125 V N 6.768 126.653 119.914 -0.049 0.000 2.357 125 V HA 0.271 4.390 4.120 -0.002 0.000 0.284 125 V C -0.316 175.738 176.094 -0.066 0.000 1.018 125 V CA -0.637 61.631 62.300 -0.054 0.000 0.841 125 V CB 1.698 33.499 31.823 -0.037 0.000 0.991 125 V HN 0.396 nan 8.190 nan 0.000 0.437 126 L N 5.847 127.019 121.223 -0.085 0.000 2.259 126 L HA 0.783 5.122 4.340 -0.002 0.000 0.288 126 L C 0.560 177.391 176.870 -0.064 0.000 1.051 126 L CA 0.293 55.076 54.840 -0.096 0.000 0.824 126 L CB 0.624 42.601 42.059 -0.137 0.000 1.206 126 L HN 0.648 nan 8.230 nan 0.000 0.429 127 G N 6.177 114.948 108.800 -0.049 0.000 2.348 127 G HA2 0.647 4.606 3.960 -0.002 0.000 0.312 127 G HA3 0.647 4.606 3.960 -0.002 0.000 0.312 127 G C -0.879 174.016 174.900 -0.008 0.000 1.126 127 G CA -0.458 44.633 45.100 -0.015 0.000 0.865 127 G HN 0.604 nan 8.290 nan 0.000 0.474 128 I N 1.166 121.753 120.570 0.028 0.000 2.569 128 I HA 0.510 4.679 4.170 -0.002 0.000 0.290 128 I C 0.202 176.385 176.117 0.110 0.000 1.088 128 I CA -0.880 60.439 61.300 0.032 0.000 1.047 128 I CB 2.742 40.734 38.000 -0.012 0.000 1.237 128 I HN 0.602 nan 8.210 nan 0.000 0.421 129 G N 6.035 114.921 108.800 0.144 0.000 2.557 129 G HA2 0.655 4.614 3.960 -0.002 0.000 0.310 129 G HA3 0.655 4.614 3.960 -0.002 0.000 0.310 129 G C -1.760 173.188 174.900 0.081 0.000 1.328 129 G CA -0.359 44.928 45.100 0.310 0.000 0.945 129 G HN 0.368 nan 8.290 nan 0.000 0.494 130 L N 2.107 123.208 121.223 -0.203 0.000 2.381 130 L HA 0.551 4.890 4.340 -0.002 0.000 0.274 130 L C -0.980 175.666 176.870 -0.373 0.000 0.988 130 L CA -1.095 53.611 54.840 -0.223 0.000 0.824 130 L CB 1.825 43.758 42.059 -0.211 0.000 1.263 130 L HN 0.348 nan 8.230 nan 0.000 0.410 131 N N 4.070 122.662 118.700 -0.180 0.000 2.411 131 N HA 0.254 4.994 4.740 -0.002 0.000 0.259 131 N C 0.373 175.782 175.510 -0.169 0.000 1.103 131 N CA -0.082 52.883 53.050 -0.142 0.000 0.954 131 N CB 1.855 40.338 38.487 -0.006 0.000 1.085 131 N HN 0.553 nan 8.380 nan 0.000 0.485 132 V N 2.350 122.140 119.914 -0.207 0.000 3.204 132 V HA 0.110 4.229 4.120 -0.002 0.000 0.218 132 V C 1.220 177.249 176.094 -0.109 0.000 1.159 132 V CA 0.452 62.642 62.300 -0.183 0.000 1.282 132 V CB 0.020 31.704 31.823 -0.232 0.000 1.225 132 V HN 0.567 nan 8.190 nan 0.000 0.509 133 N N 0.981 119.629 118.700 -0.087 0.000 2.184 133 N HA 0.093 4.832 4.740 -0.002 0.000 0.206 133 N C 0.141 175.651 175.510 -0.000 0.000 1.151 133 N CA -0.077 52.951 53.050 -0.037 0.000 0.878 133 N CB 0.078 38.546 38.487 -0.031 0.000 1.014 133 N HN 0.642 nan 8.380 nan 0.000 0.512 134 N N 1.391 120.100 118.700 0.016 0.000 2.444 134 N HA 0.030 4.769 4.740 -0.002 0.000 0.255 134 N C -0.227 175.326 175.510 0.071 0.000 1.255 134 N CA 0.112 53.210 53.050 0.079 0.000 0.933 134 N CB 1.150 39.749 38.487 0.186 0.000 1.143 134 N HN -0.101 nan 8.380 nan 0.000 0.453 135 K N -0.055 120.390 120.400 0.074 0.000 2.326 135 K HA 0.279 4.598 4.320 -0.002 0.000 0.275 135 K C 0.065 176.707 176.600 0.070 0.000 1.018 135 K CA -0.587 55.734 56.287 0.056 0.000 0.962 135 K CB 0.785 33.313 32.500 0.046 0.000 0.953 135 K HN 0.556 nan 8.250 nan 0.000 0.475 136 V N -0.444 119.504 119.914 0.056 0.000 3.001 136 V HA 0.564 4.683 4.120 -0.002 0.000 0.314 136 V C -2.547 173.574 176.094 0.044 0.000 1.099 136 V CA -2.506 59.831 62.300 0.061 0.000 0.989 136 V CB 1.179 33.040 31.823 0.062 0.000 1.040 136 V HN 0.585 nan 8.190 nan 0.000 0.434 137 P HA 0.203 nan 4.420 nan 0.000 0.269 137 P C -0.396 176.924 177.300 0.032 0.000 1.215 137 P CA -0.172 62.947 63.100 0.031 0.000 0.780 137 P CB 0.177 31.894 31.700 0.028 0.000 0.898 138 N N 1.480 120.196 118.700 0.026 0.000 2.356 138 N HA 0.034 4.773 4.740 -0.002 0.000 0.252 138 N C 1.075 176.605 175.510 0.032 0.000 1.241 138 N CA 0.799 53.864 53.050 0.027 0.000 0.861 138 N CB 0.094 38.593 38.487 0.021 0.000 1.075 138 N HN 0.771 nan 8.380 nan 0.000 0.461 139 G N -0.345 108.476 108.800 0.036 0.000 2.258 139 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.233 139 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.233 139 G C 0.121 175.054 174.900 0.055 0.000 1.006 139 G CA 0.438 45.565 45.100 0.045 0.000 0.620 139 G HN 1.097 nan 8.290 nan 0.000 0.511 140 A N -0.976 121.874 122.820 0.050 0.000 2.263 140 A HA 0.963 5.282 4.320 -0.002 0.000 0.318 140 A C 0.308 177.919 177.584 0.044 0.000 1.111 140 A CA 0.863 52.932 52.037 0.053 0.000 0.901 140 A CB 1.546 20.579 19.000 0.055 0.000 1.280 140 A HN 1.294 nan 8.150 nan 0.000 0.503 141 T N -1.524 113.054 114.554 0.039 0.000 2.778 141 T HA 0.707 5.056 4.350 -0.002 0.000 0.293 141 T C -0.711 173.999 174.700 0.016 0.000 1.144 141 T CA 0.253 62.369 62.100 0.027 0.000 1.010 141 T CB 1.240 70.121 68.868 0.023 0.000 1.325 141 T HN 1.887 nan 8.240 nan 0.000 0.515 142 S N 0.244 115.944 115.700 0.001 0.000 2.638 142 S HA 0.450 4.919 4.470 -0.002 0.000 0.274 142 S C 1.099 175.676 174.600 -0.037 0.000 1.157 142 S CA -0.871 57.316 58.200 -0.022 0.000 0.826 142 S CB 1.118 64.308 63.200 -0.016 0.000 1.139 142 S HN 0.719 nan 8.310 nan 0.000 0.474 143 M N 1.147 120.702 119.600 -0.074 0.000 2.159 143 M HA -0.058 4.421 4.480 -0.002 0.000 0.263 143 M C 2.264 178.537 176.300 -0.044 0.000 1.063 143 M CA 1.687 56.938 55.300 -0.082 0.000 1.110 143 M CB -0.544 31.955 32.600 -0.169 0.000 1.374 143 M HN 0.871 nan 8.290 nan 0.000 0.411 144 K N 1.184 121.560 120.400 -0.041 0.000 2.057 144 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 144 K C 1.754 178.352 176.600 -0.003 0.000 1.049 144 K CA 1.224 57.501 56.287 -0.018 0.000 0.931 144 K CB -0.084 32.406 32.500 -0.017 0.000 0.714 144 K HN 0.306 nan 8.250 nan 0.000 0.440 145 L N 0.807 122.029 121.223 -0.003 0.000 2.141 145 L HA -0.128 4.212 4.340 -0.002 0.000 0.209 145 L C 2.359 179.234 176.870 0.008 0.000 1.094 145 L CA 0.851 55.695 54.840 0.006 0.000 0.763 145 L CB -0.271 41.794 42.059 0.009 0.000 0.908 145 L HN 0.202 nan 8.230 nan 0.000 0.437 146 E N 0.162 120.365 120.200 0.005 0.000 2.112 146 E HA -0.078 4.271 4.350 -0.002 0.000 0.190 146 E C 2.235 178.846 176.600 0.018 0.000 0.979 146 E CA 1.022 57.428 56.400 0.010 0.000 0.814 146 E CB 0.046 29.750 29.700 0.007 0.000 0.762 146 E HN 0.501 nan 8.360 nan 0.000 0.460 147 L N -0.714 120.521 121.223 0.020 0.000 2.477 147 L HA 0.191 4.530 4.340 -0.002 0.000 0.220 147 L C 1.324 178.208 176.870 0.025 0.000 1.106 147 L CA 0.456 55.315 54.840 0.031 0.000 0.851 147 L CB -0.001 42.089 42.059 0.051 0.000 0.994 147 L HN 0.198 nan 8.230 nan 0.000 0.462 148 G N 1.032 109.843 108.800 0.018 0.000 2.147 148 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 148 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 148 G C 0.155 175.065 174.900 0.016 0.000 1.005 148 G CA 0.378 45.487 45.100 0.015 0.000 0.713 148 G HN 0.516 nan 8.290 nan 0.000 0.515 149 S N -1.883 113.827 115.700 0.017 0.000 2.567 149 S HA 0.616 5.086 4.470 -0.002 0.000 0.270 149 S C -0.790 173.819 174.600 0.015 0.000 1.152 149 S CA -0.433 57.778 58.200 0.018 0.000 0.835 149 S CB 2.079 65.293 63.200 0.024 0.000 1.115 149 S HN 0.728 nan 8.310 nan 0.000 0.459 150 E N 0.600 120.807 120.200 0.013 0.000 2.415 150 E HA 0.415 4.765 4.350 -0.002 0.000 0.263 150 E C -0.999 175.611 176.600 0.016 0.000 0.995 150 E CA -0.067 56.337 56.400 0.007 0.000 0.915 150 E CB 0.590 30.294 29.700 0.007 0.000 0.951 150 E HN 0.544 nan 8.360 nan 0.000 0.449 151 V N 7.682 127.595 119.914 -0.001 0.000 2.398 151 V HA 0.315 4.434 4.120 -0.002 0.000 0.286 151 V C -2.139 173.956 176.094 0.000 0.000 1.026 151 V CA -2.115 60.192 62.300 0.011 0.000 0.868 151 V CB 1.565 33.352 31.823 -0.061 0.000 0.982 151 V HN 0.767 nan 8.190 nan 0.000 0.443 152 P HA 0.016 nan 4.420 nan 0.000 0.259 152 P C 0.673 177.980 177.300 0.011 0.000 1.211 152 P CA -0.000 63.120 63.100 0.035 0.000 0.810 152 P CB 0.531 32.273 31.700 0.070 0.000 0.815 153 L N 5.404 126.611 121.223 -0.027 0.000 2.042 153 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 153 L C 1.798 178.666 176.870 -0.003 0.000 1.076 153 L CA 1.869 56.679 54.840 -0.051 0.000 0.749 153 L CB -1.226 40.791 42.059 -0.070 0.000 0.893 153 L HN 0.282 nan 8.230 nan 0.000 0.432 154 L N -0.843 120.381 121.223 0.002 0.000 2.131 154 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 154 L C 2.707 179.662 176.870 0.141 0.000 1.092 154 L CA 2.036 56.900 54.840 0.040 0.000 0.759 154 L CB -0.868 41.179 42.059 -0.021 0.000 0.903 154 L HN 0.567 nan 8.230 nan 0.000 0.435 155 S N -2.001 113.777 115.700 0.129 0.000 2.402 155 S HA -0.134 4.335 4.470 -0.002 0.000 0.229 155 S C 1.888 176.642 174.600 0.256 0.000 1.021 155 S CA 1.252 59.573 58.200 0.202 0.000 0.974 155 S CB -1.111 62.239 63.200 0.251 0.000 0.800 155 S HN 0.253 nan 8.310 nan 0.000 0.484 156 V N 1.131 121.119 119.914 0.124 0.000 2.358 156 V HA -0.055 4.064 4.120 -0.002 0.000 0.246 156 V C 2.107 178.229 176.094 0.047 0.000 1.047 156 V CA 1.893 64.167 62.300 -0.043 0.000 1.035 156 V CB -1.110 30.555 31.823 -0.264 0.000 0.658 156 V HN 0.539 nan 8.190 nan 0.000 0.452 157 F N 1.481 121.400 119.950 -0.052 0.000 2.069 157 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 157 F C 2.637 178.436 175.800 -0.002 0.000 1.113 157 F CA 1.928 59.906 58.000 -0.037 0.000 1.214 157 F CB -0.288 38.691 39.000 -0.034 0.000 0.978 157 F HN -0.053 nan 8.300 nan 0.000 0.474 158 R N -0.311 120.292 120.500 0.171 0.000 2.083 158 R HA -0.197 4.142 4.340 -0.002 0.000 0.237 158 R C 2.632 178.916 176.300 -0.026 0.000 1.137 158 R CA 1.635 57.772 56.100 0.061 0.000 0.951 158 R CB -0.994 29.387 30.300 0.137 0.000 0.851 158 R HN 0.383 nan 8.270 nan 0.000 0.434 159 S N 0.868 116.595 115.700 0.046 0.000 2.356 159 S HA -0.139 4.330 4.470 -0.002 0.000 0.223 159 S C 1.926 176.513 174.600 -0.020 0.000 1.032 159 S CA 1.151 59.386 58.200 0.058 0.000 1.005 159 S CB -0.179 63.150 63.200 0.214 0.000 0.867 159 S HN 0.242 nan 8.310 nan 0.000 0.449 160 L N 1.547 122.723 121.223 -0.079 0.000 2.046 160 L HA 0.054 4.393 4.340 -0.002 0.000 0.208 160 L C 2.109 178.867 176.870 -0.187 0.000 1.077 160 L CA 1.600 56.364 54.840 -0.127 0.000 0.747 160 L CB -0.673 41.292 42.059 -0.156 0.000 0.896 160 L HN 0.325 nan 8.230 nan 0.000 0.432 161 I N -0.601 119.776 120.570 -0.322 0.000 2.226 161 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 161 I C 2.346 178.370 176.117 -0.155 0.000 1.100 161 I CA 1.563 62.671 61.300 -0.320 0.000 1.374 161 I CB -1.724 35.961 38.000 -0.525 0.000 1.057 161 I HN 0.296 nan 8.210 nan 0.000 0.413 162 T N 1.471 115.958 114.554 -0.111 0.000 2.708 162 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 162 T C 1.755 176.438 174.700 -0.028 0.000 1.037 162 T CA 1.417 63.489 62.100 -0.047 0.000 1.146 162 T CB -0.206 68.647 68.868 -0.025 0.000 0.865 162 T HN 0.287 nan 8.240 nan 0.000 0.435 163 N N 1.228 119.909 118.700 -0.031 0.000 2.120 163 N HA 0.029 4.768 4.740 -0.002 0.000 0.188 163 N C 1.940 177.447 175.510 -0.006 0.000 1.024 163 N CA 0.859 53.903 53.050 -0.011 0.000 0.852 163 N CB -0.506 37.976 38.487 -0.009 0.000 1.003 163 N HN 0.341 nan 8.380 nan 0.000 0.424 164 L N 0.644 121.847 121.223 -0.034 0.000 2.083 164 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 164 L C 2.070 178.957 176.870 0.029 0.000 1.083 164 L CA 1.188 56.013 54.840 -0.025 0.000 0.752 164 L CB -0.430 41.578 42.059 -0.084 0.000 0.899 164 L HN 0.092 nan 8.230 nan 0.000 0.433 165 D N 0.009 120.419 120.400 0.018 0.000 2.117 165 D HA -0.231 4.408 4.640 -0.002 0.000 0.197 165 D C 2.338 178.702 176.300 0.107 0.000 0.987 165 D CA 1.174 55.219 54.000 0.075 0.000 0.829 165 D CB 0.085 40.907 40.800 0.037 0.000 0.961 165 D HN 0.045 nan 8.370 nan 0.000 0.460 166 R N -0.225 120.313 120.500 0.064 0.000 2.073 166 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 166 R C 2.452 178.801 176.300 0.081 0.000 1.134 166 R CA 1.107 57.243 56.100 0.059 0.000 0.952 166 R CB -0.369 29.952 30.300 0.036 0.000 0.850 166 R HN 0.259 nan 8.270 nan 0.000 0.433 167 L N -0.350 120.927 121.223 0.089 0.000 2.079 167 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 167 L C 2.449 179.430 176.870 0.185 0.000 1.081 167 L CA 1.313 56.220 54.840 0.111 0.000 0.752 167 L CB -0.596 41.511 42.059 0.081 0.000 0.896 167 L HN 0.280 nan 8.230 nan 0.000 0.433 168 Y N 0.224 120.554 120.300 0.051 0.000 2.200 168 Y HA -0.215 4.334 4.550 -0.002 0.000 0.290 168 Y C 2.268 178.254 175.900 0.144 0.000 1.137 168 Y CA 1.254 59.408 58.100 0.089 0.000 1.163 168 Y CB -0.146 38.333 38.460 0.031 0.000 0.988 168 Y HN -0.043 nan 8.280 nan 0.000 0.518 169 L N 0.565 121.815 121.223 0.045 0.000 2.083 169 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 169 L C 2.189 179.028 176.870 -0.052 0.000 1.083 169 L CA 2.068 56.875 54.840 -0.054 0.000 0.752 169 L CB -1.159 40.910 42.059 0.016 0.000 0.899 169 L HN 0.290 nan 8.230 nan 0.000 0.433 170 N N -1.001 117.709 118.700 0.017 0.000 2.270 170 N HA -0.230 4.509 4.740 -0.002 0.000 0.181 170 N C 1.822 177.345 175.510 0.021 0.000 1.016 170 N CA 0.775 53.835 53.050 0.017 0.000 0.870 170 N CB -0.228 38.286 38.487 0.044 0.000 0.979 170 N HN 0.265 nan 8.380 nan 0.000 0.431 171 F N 0.992 120.893 119.950 -0.083 0.000 2.161 171 F HA -0.021 4.505 4.527 -0.002 0.000 0.300 171 F C 1.647 177.368 175.800 -0.132 0.000 1.089 171 F CA 1.143 59.099 58.000 -0.074 0.000 1.282 171 F CB -0.179 38.810 39.000 -0.019 0.000 1.010 171 F HN 0.055 nan 8.300 nan 0.000 0.485 172 L N -0.187 120.902 121.223 -0.223 0.000 2.275 172 L HA -0.183 4.156 4.340 -0.002 0.000 0.215 172 L C 2.104 178.826 176.870 -0.248 0.000 1.119 172 L CA 1.377 56.039 54.840 -0.297 0.000 0.790 172 L CB -0.487 41.398 42.059 -0.290 0.000 0.919 172 L HN 0.166 nan 8.230 nan 0.000 0.443 173 K N -0.731 119.554 120.400 -0.191 0.000 2.240 173 K HA 0.123 4.442 4.320 -0.002 0.000 0.202 173 K C 0.353 176.863 176.600 -0.149 0.000 1.053 173 K CA 0.329 56.531 56.287 -0.142 0.000 0.973 173 K CB 0.369 32.816 32.500 -0.089 0.000 0.924 173 K HN 0.135 nan 8.250 nan 0.000 0.477 174 N N 2.135 120.749 118.700 -0.143 0.000 2.918 174 N HA 0.127 4.866 4.740 -0.002 0.000 0.270 174 N C -2.335 173.085 175.510 -0.151 0.000 1.536 174 N CA -1.089 51.890 53.050 -0.119 0.000 0.877 174 N CB 1.256 39.709 38.487 -0.057 0.000 1.190 174 N HN 0.037 nan 8.380 nan 0.000 0.492 175 P HA -0.098 nan 4.420 nan 0.000 0.226 175 P C 1.110 178.356 177.300 -0.089 0.000 1.146 175 P CA 0.891 63.720 63.100 -0.452 0.000 0.773 175 P CB 0.414 31.704 31.700 -0.684 0.000 0.772 176 M N -0.747 118.816 119.600 -0.060 0.000 2.476 176 M HA 0.004 4.483 4.480 -0.002 0.000 0.262 176 M C 1.274 177.590 176.300 0.028 0.000 1.111 176 M CA 0.902 56.197 55.300 -0.009 0.000 1.127 176 M CB -1.362 31.217 32.600 -0.036 0.000 1.376 176 M HN -0.122 nan 8.290 nan 0.000 0.465 177 D N 1.001 121.420 120.400 0.031 0.000 2.149 177 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 177 D C 1.877 178.215 176.300 0.063 0.000 0.990 177 D CA 1.005 55.029 54.000 0.041 0.000 0.839 177 D CB -0.266 40.557 40.800 0.039 0.000 0.948 177 D HN 0.265 nan 8.370 nan 0.000 0.460 178 I N 0.678 121.323 120.570 0.126 0.000 2.335 178 I HA -0.209 3.960 4.170 -0.002 0.000 0.251 178 I C 2.025 178.157 176.117 0.025 0.000 1.129 178 I CA 0.969 62.341 61.300 0.119 0.000 1.402 178 I CB -0.151 37.983 38.000 0.223 0.000 1.069 178 I HN -0.011 nan 8.210 nan 0.000 0.424 179 L N 0.268 121.494 121.223 0.005 0.000 2.083 179 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 179 L C 2.181 179.004 176.870 -0.079 0.000 1.083 179 L CA 1.181 55.964 54.840 -0.095 0.000 0.752 179 L CB -0.974 41.057 42.059 -0.046 0.000 0.899 179 L HN 0.338 nan 8.230 nan 0.000 0.433 180 N N 0.258 118.940 118.700 -0.030 0.000 2.188 180 N HA -0.119 4.620 4.740 -0.002 0.000 0.184 180 N C 1.967 177.463 175.510 -0.024 0.000 1.018 180 N CA 1.151 54.188 53.050 -0.023 0.000 0.858 180 N CB -0.273 38.210 38.487 -0.007 0.000 0.989 180 N HN 0.327 nan 8.380 nan 0.000 0.426 181 L N 0.483 121.696 121.223 -0.016 0.000 2.056 181 L HA -0.085 4.254 4.340 -0.002 0.000 0.207 181 L C 2.263 179.118 176.870 -0.025 0.000 1.078 181 L CA 0.696 55.531 54.840 -0.009 0.000 0.749 181 L CB -0.481 41.584 42.059 0.011 0.000 0.901 181 L HN -0.044 nan 8.230 nan 0.000 0.433 182 V N -0.002 119.873 119.914 -0.065 0.000 2.295 182 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 182 V C 2.700 178.757 176.094 -0.062 0.000 1.049 182 V CA 1.956 64.198 62.300 -0.096 0.000 1.024 182 V CB -0.646 30.993 31.823 -0.306 0.000 0.648 182 V HN 0.458 nan 8.190 nan 0.000 0.447 183 R N 0.224 120.681 120.500 -0.072 0.000 2.103 183 R HA -0.211 4.128 4.340 -0.002 0.000 0.242 183 R C 1.830 178.119 176.300 -0.018 0.000 1.142 183 R CA 2.190 58.265 56.100 -0.041 0.000 0.960 183 R CB -0.358 29.918 30.300 -0.040 0.000 0.858 183 R HN 0.504 nan 8.270 nan 0.000 0.439 184 D N -0.277 120.113 120.400 -0.016 0.000 2.363 184 D HA -0.046 4.593 4.640 -0.002 0.000 0.220 184 D C 0.389 176.686 176.300 -0.005 0.000 0.994 184 D CA 0.669 54.664 54.000 -0.008 0.000 0.890 184 D CB 0.064 40.860 40.800 -0.007 0.000 0.906 184 D HN 0.300 nan 8.370 nan 0.000 0.530 185 N N 0.113 118.811 118.700 -0.003 0.000 2.197 185 N HA 0.102 4.842 4.740 -0.002 0.000 0.228 185 N C 0.322 175.839 175.510 0.012 0.000 1.212 185 N CA -0.004 53.046 53.050 0.001 0.000 0.883 185 N CB 1.146 39.636 38.487 0.004 0.000 1.107 185 N HN 0.317 nan 8.380 nan 0.000 0.519 186 M N -1.057 118.558 119.600 0.024 0.000 2.654 186 M HA 0.552 5.031 4.480 -0.002 0.000 0.310 186 M C -0.547 175.784 176.300 0.052 0.000 1.211 186 M CA -0.637 54.700 55.300 0.061 0.000 0.947 186 M CB 1.410 34.071 32.600 0.102 0.000 1.647 186 M HN -0.275 nan 8.290 nan 0.000 0.481 187 I N 2.851 123.477 120.570 0.094 0.000 2.363 187 I HA 0.303 4.472 4.170 -0.002 0.000 0.292 187 I C -0.726 175.475 176.117 0.140 0.000 1.075 187 I CA -0.142 61.202 61.300 0.072 0.000 1.333 187 I CB 0.169 38.195 38.000 0.043 0.000 1.415 187 I HN 0.572 nan 8.210 nan 0.000 0.502 188 L N 4.493 125.765 121.223 0.082 0.000 2.303 188 L HA 0.659 4.998 4.340 -0.002 0.000 0.256 188 L C 0.987 177.899 176.870 0.071 0.000 1.034 188 L CA -0.789 54.099 54.840 0.080 0.000 0.832 188 L CB 1.807 43.891 42.059 0.041 0.000 1.403 188 L HN 0.748 nan 8.230 nan 0.000 0.419 189 G N 0.753 109.592 108.800 0.065 0.000 2.143 189 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.248 189 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.248 189 G C -0.297 174.645 174.900 0.071 0.000 0.991 189 G CA 0.257 45.390 45.100 0.055 0.000 0.689 189 G HN 0.726 nan 8.290 nan 0.000 0.522 190 V N -3.541 116.439 119.914 0.110 0.000 3.074 190 V HA 0.870 4.989 4.120 -0.002 0.000 0.314 190 V C 0.445 176.632 176.094 0.156 0.000 1.117 190 V CA -1.337 61.040 62.300 0.129 0.000 1.014 190 V CB 1.775 33.691 31.823 0.153 0.000 1.057 190 V HN 0.500 nan 8.190 nan 0.000 0.438 191 R N 1.247 121.828 120.500 0.135 0.000 2.438 191 R HA 0.698 5.037 4.340 -0.002 0.000 0.287 191 R C -0.567 175.824 176.300 0.152 0.000 1.077 191 R CA 0.076 56.245 56.100 0.115 0.000 1.034 191 R CB 1.284 31.629 30.300 0.075 0.000 0.993 191 R HN 1.166 nan 8.270 nan 0.000 0.459 192 V N 0.170 120.130 119.914 0.076 0.000 3.130 192 V HA 0.637 4.756 4.120 -0.002 0.000 0.310 192 V C -1.321 174.725 176.094 -0.081 0.000 1.158 192 V CA -1.084 61.216 62.300 -0.001 0.000 1.029 192 V CB 2.015 33.801 31.823 -0.061 0.000 1.057 192 V HN 0.826 nan 8.190 nan 0.000 0.436 193 K N 2.255 122.573 120.400 -0.137 0.000 2.426 193 K HA 0.636 4.955 4.320 -0.002 0.000 0.254 193 K C -1.512 174.928 176.600 -0.267 0.000 0.936 193 K CA -0.819 55.350 56.287 -0.197 0.000 0.801 193 K CB 1.821 34.254 32.500 -0.112 0.000 1.139 193 K HN 0.735 nan 8.250 nan 0.000 0.424 194 I N 6.382 126.671 120.570 -0.468 0.000 2.312 194 I HA 0.194 4.363 4.170 -0.002 0.000 0.291 194 I C 0.276 176.244 176.117 -0.248 0.000 1.031 194 I CA -0.462 60.596 61.300 -0.404 0.000 1.293 194 I CB 0.535 38.117 38.000 -0.697 0.000 1.403 194 I HN 0.600 nan 8.210 nan 0.000 0.484 195 L N 5.424 126.572 121.223 -0.125 0.000 2.456 195 L HA 0.765 5.104 4.340 -0.002 0.000 0.257 195 L C 0.996 177.849 176.870 -0.027 0.000 1.162 195 L CA -0.158 54.643 54.840 -0.065 0.000 0.808 195 L CB 0.756 42.788 42.059 -0.046 0.000 1.136 195 L HN 0.835 nan 8.230 nan 0.000 0.466 196 G N 1.054 109.849 108.800 -0.007 0.000 2.466 196 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.316 196 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.316 196 G C -1.286 173.632 174.900 0.030 0.000 1.270 196 G CA -0.376 44.731 45.100 0.012 0.000 0.982 196 G HN 0.834 nan 8.290 nan 0.000 0.506 197 D N 0.241 120.664 120.400 0.037 0.000 2.425 197 D HA 0.493 5.132 4.640 -0.002 0.000 0.247 197 D C 1.337 177.683 176.300 0.075 0.000 1.147 197 D CA 1.185 55.212 54.000 0.046 0.000 0.879 197 D CB 0.574 41.396 40.800 0.037 0.000 1.179 197 D HN 2.296 nan 8.370 nan 0.000 0.456 198 G N 1.532 110.381 108.800 0.081 0.000 2.176 198 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.252 198 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.252 198 G C 0.410 175.441 174.900 0.218 0.000 1.024 198 G CA 0.323 45.496 45.100 0.122 0.000 0.755 198 G HN 0.864 nan 8.290 nan 0.000 0.507 199 S N -0.418 115.368 115.700 0.143 0.000 2.558 199 S HA 0.593 5.062 4.470 -0.002 0.000 0.287 199 S C 0.176 174.903 174.600 0.212 0.000 1.321 199 S CA 0.911 59.172 58.200 0.101 0.000 1.048 199 S CB 0.080 63.293 63.200 0.021 0.000 0.844 199 S HN 1.720 nan 8.310 nan 0.000 0.512 200 F N 0.736 120.692 119.950 0.010 0.000 2.773 200 F HA 0.750 5.276 4.527 -0.002 0.000 0.314 200 F C -1.044 174.761 175.800 0.008 0.000 1.160 200 F CA -1.055 56.949 58.000 0.007 0.000 0.920 200 F CB 0.932 39.935 39.000 0.004 0.000 1.323 200 F HN 0.621 nan 8.300 nan 0.000 0.457 201 E N 0.873 121.151 120.200 0.129 0.000 2.416 201 E HA 0.882 5.231 4.350 -0.002 0.000 0.273 201 E C -0.809 175.885 176.600 0.157 0.000 0.935 201 E CA -1.215 55.196 56.400 0.019 0.000 0.784 201 E CB 2.582 32.283 29.700 0.002 0.000 1.301 201 E HN 1.402 nan 8.360 nan 0.000 0.454 202 G N 0.359 109.217 108.800 0.097 0.000 2.325 202 G HA2 0.368 4.328 3.960 -0.002 0.000 0.295 202 G HA3 0.368 4.328 3.960 -0.002 0.000 0.295 202 G C -1.737 173.210 174.900 0.079 0.000 1.274 202 G CA -0.950 44.217 45.100 0.111 0.000 0.857 202 G HN 0.340 nan 8.290 nan 0.000 0.499 203 I N 1.655 122.268 120.570 0.072 0.000 2.342 203 I HA 0.553 4.722 4.170 -0.002 0.000 0.291 203 I C 1.057 177.206 176.117 0.054 0.000 1.010 203 I CA -0.531 60.807 61.300 0.063 0.000 1.308 203 I CB 1.468 39.498 38.000 0.050 0.000 1.400 203 I HN 0.716 nan 8.210 nan 0.000 0.488 204 A N 6.608 129.465 122.820 0.061 0.000 2.457 204 A HA 0.255 4.574 4.320 -0.002 0.000 0.298 204 A C 1.109 178.705 177.584 0.020 0.000 1.288 204 A CA -0.271 51.783 52.037 0.028 0.000 0.956 204 A CB -0.262 18.777 19.000 0.066 0.000 1.135 204 A HN 0.744 nan 8.150 nan 0.000 0.535 205 E N 1.072 121.269 120.200 -0.005 0.000 2.060 205 E HA 0.020 4.369 4.350 -0.002 0.000 0.189 205 E C 0.160 176.749 176.600 -0.018 0.000 0.974 205 E CA 1.064 57.461 56.400 -0.004 0.000 0.808 205 E CB 0.191 29.888 29.700 -0.006 0.000 0.768 205 E HN 0.852 nan 8.360 nan 0.000 0.453 206 D N -1.943 118.428 120.400 -0.049 0.000 2.893 206 D HA 0.215 4.854 4.640 -0.002 0.000 0.346 206 D C -1.659 174.577 176.300 -0.106 0.000 1.402 206 D CA -0.588 53.379 54.000 -0.056 0.000 0.815 206 D CB 0.535 41.318 40.800 -0.029 0.000 1.403 206 D HN -0.224 nan 8.370 nan 0.000 0.484 207 I N 1.777 122.297 120.570 -0.083 0.000 2.569 207 I HA 0.308 4.478 4.170 -0.002 0.000 0.296 207 I C -0.042 176.074 176.117 -0.002 0.000 1.028 207 I CA -0.525 60.727 61.300 -0.081 0.000 1.082 207 I CB 1.376 39.328 38.000 -0.081 0.000 1.264 207 I HN 0.518 nan 8.210 nan 0.000 0.429 208 D N 3.555 123.992 120.400 0.061 0.000 2.507 208 D HA 0.069 4.708 4.640 -0.002 0.000 0.280 208 D C 0.662 177.060 176.300 0.163 0.000 1.219 208 D CA -0.281 53.785 54.000 0.110 0.000 1.085 208 D CB 0.386 41.266 40.800 0.133 0.000 1.134 208 D HN 0.547 nan 8.370 nan 0.000 0.583 209 D N -1.247 119.276 120.400 0.206 0.000 2.392 209 D HA -0.128 4.511 4.640 -0.002 0.000 0.228 209 D C 0.843 177.209 176.300 0.109 0.000 1.003 209 D CA 0.348 54.438 54.000 0.150 0.000 0.917 209 D CB -0.395 40.484 40.800 0.131 0.000 0.890 209 D HN 0.260 nan 8.370 nan 0.000 0.532 210 F N -0.029 120.010 119.950 0.147 0.000 2.678 210 F HA 0.343 4.870 4.527 -0.001 0.000 0.305 210 F C 2.044 178.083 175.800 0.399 0.000 1.090 210 F CA 0.286 58.418 58.000 0.220 0.000 1.272 210 F CB 0.909 40.006 39.000 0.163 0.000 1.060 210 F HN 0.168 nan 8.300 nan 0.000 0.576 211 G N 0.944 110.038 108.800 0.490 0.000 2.157 211 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.248 211 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.248 211 G C 0.473 175.853 174.900 0.800 0.000 0.979 211 G CA -0.448 45.013 45.100 0.602 0.000 0.650 211 G HN 0.286 nan 8.290 nan 0.000 0.529 212 R N -0.435 120.387 120.500 0.536 0.000 2.543 212 R HA 0.475 4.814 4.340 -0.002 0.000 0.277 212 R C 0.287 176.562 176.300 -0.042 0.000 1.074 212 R CA -0.658 55.659 56.100 0.362 0.000 1.076 212 R CB 0.852 31.277 30.300 0.209 0.000 0.993 212 R HN 0.205 nan 8.270 nan 0.000 0.459 213 L N 4.379 125.292 121.223 -0.516 0.000 2.360 213 L HA 0.182 4.521 4.340 -0.002 0.000 0.276 213 L C -0.568 176.109 176.870 -0.322 0.000 1.121 213 L CA 0.211 54.570 54.840 -0.802 0.000 0.845 213 L CB 0.597 41.756 42.059 -1.500 0.000 1.143 213 L HN 0.433 nan 8.230 nan 0.000 0.452 214 I N 7.266 127.713 120.570 -0.206 0.000 2.304 214 I HA 0.286 4.455 4.170 -0.002 0.000 0.291 214 I C 0.078 176.162 176.117 -0.056 0.000 1.018 214 I CA -0.126 61.121 61.300 -0.089 0.000 1.260 214 I CB 0.589 38.555 38.000 -0.056 0.000 1.390 214 I HN 0.516 nan 8.210 nan 0.000 0.475 215 I N 6.325 126.897 120.570 0.004 0.000 2.433 215 I HA 0.400 4.569 4.170 -0.002 0.000 0.292 215 I C 0.403 176.557 176.117 0.062 0.000 1.001 215 I CA -0.795 60.545 61.300 0.067 0.000 1.119 215 I CB 1.998 40.127 38.000 0.214 0.000 1.289 215 I HN 0.476 nan 8.210 nan 0.000 0.438 216 R N 6.319 126.851 120.500 0.053 0.000 2.215 216 R HA 0.494 4.833 4.340 -0.002 0.000 0.336 216 R C -1.189 175.146 176.300 0.059 0.000 0.996 216 R CA -0.731 55.391 56.100 0.036 0.000 0.847 216 R CB 0.739 31.052 30.300 0.023 0.000 1.127 216 R HN 0.463 nan 8.270 nan 0.000 0.465 217 L N 3.179 124.432 121.223 0.050 0.000 2.466 217 L HA 0.080 4.419 4.340 -0.002 0.000 0.257 217 L C 1.320 178.215 176.870 0.041 0.000 1.189 217 L CA 0.336 55.217 54.840 0.068 0.000 0.813 217 L CB 0.782 42.864 42.059 0.040 0.000 1.118 217 L HN 0.634 nan 8.230 nan 0.000 0.471 218 D N -0.525 119.903 120.400 0.046 0.000 2.221 218 D HA -0.152 4.487 4.640 -0.002 0.000 0.204 218 D C 1.994 178.305 176.300 0.018 0.000 0.982 218 D CA 1.560 55.578 54.000 0.031 0.000 0.857 218 D CB 0.034 40.854 40.800 0.033 0.000 0.934 218 D HN 0.685 nan 8.370 nan 0.000 0.475 219 S N -1.170 114.538 115.700 0.013 0.000 2.481 219 S HA 0.106 4.575 4.470 -0.002 0.000 0.231 219 S C 1.839 176.437 174.600 -0.003 0.000 0.996 219 S CA 1.118 59.319 58.200 0.002 0.000 0.942 219 S CB 0.252 63.449 63.200 -0.005 0.000 0.768 219 S HN 0.344 nan 8.310 nan 0.000 0.520 220 G N 0.712 109.511 108.800 -0.002 0.000 2.218 220 G HA2 -0.254 3.706 3.960 -0.002 0.000 0.216 220 G HA3 -0.254 3.706 3.960 -0.002 0.000 0.216 220 G C -0.135 174.754 174.900 -0.018 0.000 0.994 220 G CA 0.073 45.169 45.100 -0.007 0.000 0.637 220 G HN 0.698 nan 8.290 nan 0.000 0.505 221 E N 0.649 120.831 120.200 -0.030 0.000 2.442 221 E HA 0.374 4.723 4.350 -0.002 0.000 0.262 221 E C -0.190 176.375 176.600 -0.059 0.000 1.004 221 E CA -0.010 56.358 56.400 -0.055 0.000 0.928 221 E CB 0.687 30.338 29.700 -0.082 0.000 0.937 221 E HN 0.177 nan 8.360 nan 0.000 0.446 222 V N 5.239 125.113 119.914 -0.067 0.000 2.417 222 V HA 0.332 4.451 4.120 -0.002 0.000 0.291 222 V C -0.193 175.842 176.094 -0.098 0.000 1.024 222 V CA -0.564 61.700 62.300 -0.061 0.000 0.861 222 V CB 1.583 33.382 31.823 -0.040 0.000 0.985 222 V HN 0.629 nan 8.190 nan 0.000 0.436 223 K N 3.756 124.093 120.400 -0.106 0.000 2.318 223 K HA 0.660 4.979 4.320 -0.002 0.000 0.249 223 K C -1.046 175.529 176.600 -0.042 0.000 0.942 223 K CA -0.968 55.234 56.287 -0.140 0.000 0.808 223 K CB 2.668 34.947 32.500 -0.367 0.000 1.189 223 K HN 0.520 nan 8.250 nan 0.000 0.428 224 K N 1.720 122.102 120.400 -0.030 0.000 2.358 224 K HA 0.350 4.669 4.320 -0.002 0.000 0.260 224 K C -0.868 175.762 176.600 0.050 0.000 0.956 224 K CA -0.776 55.509 56.287 -0.004 0.000 0.834 224 K CB 1.877 34.364 32.500 -0.021 0.000 1.102 224 K HN 0.189 nan 8.250 nan 0.000 0.431 225 V N 4.587 124.538 119.914 0.062 0.000 2.394 225 V HA 0.263 4.382 4.120 -0.002 0.000 0.282 225 V C 0.400 176.683 176.094 0.315 0.000 1.031 225 V CA -0.933 61.471 62.300 0.173 0.000 0.881 225 V CB 0.956 32.873 31.823 0.156 0.000 0.982 225 V HN 0.649 nan 8.190 nan 0.000 0.451 226 I N 4.934 125.678 120.570 0.289 0.000 2.581 226 I HA 0.294 4.463 4.170 -0.002 0.000 0.288 226 I C 0.305 176.638 176.117 0.360 0.000 1.047 226 I CA -0.066 61.372 61.300 0.229 0.000 1.374 226 I CB 1.154 39.173 38.000 0.032 0.000 1.423 226 I HN 0.770 nan 8.210 nan 0.000 0.549 227 Y N 2.433 122.923 120.300 0.317 0.000 2.564 227 Y HA 0.804 5.353 4.550 -0.001 0.000 0.347 227 Y C 1.254 177.094 175.900 -0.099 0.000 1.284 227 Y CA -0.313 57.746 58.100 -0.068 0.000 1.449 227 Y CB -0.227 37.984 38.460 -0.415 0.000 1.606 227 Y HN 0.750 nan 8.280 nan 0.000 0.594 228 G N 0.099 108.961 108.800 0.102 0.000 3.400 228 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.209 228 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.209 228 G C -0.317 174.562 174.900 -0.036 0.000 1.411 228 G CA 0.372 45.486 45.100 0.022 0.000 0.917 228 G HN 0.864 nan 8.290 nan 0.000 0.570 229 D N 0.944 121.330 120.400 -0.024 0.000 2.513 229 D HA 0.561 5.200 4.640 -0.002 0.000 0.295 229 D C -0.421 175.880 176.300 0.001 0.000 1.202 229 D CA -0.120 53.868 54.000 -0.020 0.000 0.849 229 D CB 0.724 41.517 40.800 -0.013 0.000 1.116 229 D HN 0.467 nan 8.370 nan 0.000 0.502 230 V N 0.694 120.602 119.914 -0.009 0.000 2.876 230 V HA 0.588 4.707 4.120 -0.002 0.000 0.312 230 V C -0.206 175.892 176.094 0.006 0.000 1.085 230 V CA -0.956 61.363 62.300 0.033 0.000 0.945 230 V CB 2.111 34.004 31.823 0.116 0.000 1.017 230 V HN 0.303 nan 8.190 nan 0.000 0.428 231 S N 3.745 119.453 115.700 0.013 0.000 2.566 231 S HA 0.739 5.208 4.470 -0.002 0.000 0.324 231 S C -1.072 173.512 174.600 -0.027 0.000 1.081 231 S CA -0.410 57.782 58.200 -0.014 0.000 1.105 231 S CB 0.503 63.692 63.200 -0.019 0.000 0.981 231 S HN 0.671 nan 8.310 nan 0.000 0.464 232 L N 5.223 126.420 121.223 -0.043 0.000 2.354 232 L HA 0.760 5.099 4.340 -0.002 0.000 0.269 232 L C -0.647 176.122 176.870 -0.169 0.000 1.005 232 L CA -0.729 54.052 54.840 -0.098 0.000 0.819 232 L CB 1.590 43.618 42.059 -0.052 0.000 1.311 232 L HN 0.721 nan 8.230 nan 0.000 0.423 233 R N 3.367 123.749 120.500 -0.196 0.000 2.628 233 R HA 0.436 4.775 4.340 -0.002 0.000 0.288 233 R C -1.815 174.382 176.300 -0.171 0.000 0.980 233 R CA -0.597 55.406 56.100 -0.161 0.000 0.891 233 R CB 1.324 31.586 30.300 -0.063 0.000 1.188 233 R HN 0.483 nan 8.270 nan 0.000 0.450 234 F N 4.061 124.039 119.950 0.046 0.000 2.412 234 F HA 0.321 4.847 4.527 -0.002 0.000 0.348 234 F C 0.541 176.334 175.800 -0.013 0.000 1.102 234 F CA -0.089 57.933 58.000 0.036 0.000 1.196 234 F CB 0.771 39.810 39.000 0.066 0.000 1.144 234 F HN 0.250 nan 8.300 nan 0.000 0.541 235 L N 0.000 121.332 121.223 0.181 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 235 L CA 0.000 54.886 54.840 0.077 0.000 0.813 235 L CB 0.000 42.089 42.059 0.050 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502