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 2e41_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGALN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK AIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SL 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 L N 1.530 122.745 121.223 -0.013 0.000 2.341 2 L HA 0.450 4.789 4.340 -0.002 0.000 0.214 2 L C 1.382 178.266 176.870 0.023 0.000 1.115 2 L CA 0.927 55.767 54.840 -0.000 0.000 0.820 2 L CB -0.380 41.685 42.059 0.010 0.000 0.944 2 L HN 0.858 nan 8.230 nan 0.000 0.452 3 G N 1.587 110.400 108.800 0.021 0.000 2.323 3 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.292 3 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.292 3 G C 0.165 175.086 174.900 0.036 0.000 1.040 3 G CA -0.067 45.047 45.100 0.024 0.000 0.942 3 G HN 0.240 nan 8.290 nan 0.000 0.506 4 L N -0.620 120.634 121.223 0.051 0.000 2.426 4 L HA 0.283 4.621 4.340 -0.002 0.000 0.271 4 L C 1.247 178.140 176.870 0.038 0.000 1.169 4 L CA -0.236 54.639 54.840 0.057 0.000 0.836 4 L CB 0.640 42.749 42.059 0.082 0.000 1.112 4 L HN -0.023 nan 8.230 nan 0.000 0.465 5 K N 0.916 121.334 120.400 0.030 0.000 2.414 5 K HA 0.141 4.459 4.320 -0.002 0.000 0.204 5 K C 0.465 177.078 176.600 0.022 0.000 1.026 5 K CA -0.044 56.257 56.287 0.023 0.000 1.108 5 K CB 0.164 32.675 32.500 0.018 0.000 0.855 5 K HN 0.726 nan 8.250 nan 0.000 0.517 6 T N -1.528 113.040 114.554 0.022 0.000 2.856 6 T HA 0.145 4.494 4.350 -0.002 0.000 0.306 6 T C 1.385 176.104 174.700 0.031 0.000 1.062 6 T CA -0.211 61.902 62.100 0.022 0.000 1.083 6 T CB 1.291 70.167 68.868 0.012 0.000 0.984 6 T HN -0.092 nan 8.240 nan 0.000 0.542 7 S N 0.764 116.487 115.700 0.039 0.000 2.356 7 S HA 0.130 4.599 4.470 -0.002 0.000 0.219 7 S C 1.671 176.305 174.600 0.058 0.000 1.036 7 S CA 0.441 58.668 58.200 0.045 0.000 0.965 7 S CB -0.306 62.921 63.200 0.046 0.000 0.864 7 S HN 0.710 nan 8.310 nan 0.000 0.471 8 I N 0.046 120.664 120.570 0.079 0.000 3.534 8 I HA 0.253 4.422 4.170 -0.002 0.000 0.251 8 I C -0.134 176.014 176.117 0.052 0.000 1.136 8 I CA 0.075 61.430 61.300 0.092 0.000 1.475 8 I CB 0.149 38.260 38.000 0.185 0.000 1.526 8 I HN 0.044 nan 8.210 nan 0.000 0.454 9 I N 2.666 123.258 120.570 0.036 0.000 2.494 9 I HA 0.120 4.289 4.170 -0.002 0.000 0.289 9 I C 0.989 177.098 176.117 -0.013 0.000 1.106 9 I CA 0.743 62.027 61.300 -0.027 0.000 1.369 9 I CB 0.099 38.055 38.000 -0.074 0.000 1.410 9 I HN 0.582 nan 8.210 nan 0.000 0.523 10 G N 5.120 113.927 108.800 0.011 0.000 2.192 10 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.193 10 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.193 10 G C 1.108 176.045 174.900 0.061 0.000 0.999 10 G CA -0.252 44.878 45.100 0.050 0.000 0.659 10 G HN 0.601 nan 8.290 nan 0.000 0.503 11 R N -0.261 120.266 120.500 0.045 0.000 2.117 11 R HA 0.003 4.341 4.340 -0.002 0.000 0.243 11 R C 1.220 177.549 176.300 0.049 0.000 1.143 11 R CA 1.342 57.469 56.100 0.044 0.000 0.968 11 R CB -0.030 30.293 30.300 0.038 0.000 0.863 11 R HN 0.360 nan 8.270 nan 0.000 0.444 12 R N -0.330 120.202 120.500 0.054 0.000 2.744 12 R HA 0.462 4.801 4.340 -0.002 0.000 0.279 12 R C -1.492 174.861 176.300 0.087 0.000 0.977 12 R CA -0.684 55.452 56.100 0.061 0.000 0.906 12 R CB 2.872 33.202 30.300 0.050 0.000 1.197 12 R HN -0.153 nan 8.270 nan 0.000 0.463 13 V N 4.083 124.052 119.914 0.091 0.000 2.623 13 V HA 0.457 4.576 4.120 -0.002 0.000 0.304 13 V C -0.455 175.691 176.094 0.086 0.000 1.054 13 V CA -0.666 61.706 62.300 0.121 0.000 0.882 13 V CB 2.170 34.079 31.823 0.143 0.000 1.002 13 V HN 0.615 nan 8.190 nan 0.000 0.424 14 I N 5.282 125.918 120.570 0.110 0.000 2.354 14 I HA 0.382 4.551 4.170 -0.002 0.000 0.286 14 I C -0.941 175.214 176.117 0.064 0.000 1.007 14 I CA -0.639 60.685 61.300 0.040 0.000 1.167 14 I CB 1.076 39.126 38.000 0.084 0.000 1.320 14 I HN 0.677 nan 8.210 nan 0.000 0.458 15 Y N 7.798 127.998 120.300 -0.168 0.000 2.342 15 Y HA 0.600 5.150 4.550 -0.001 0.000 0.334 15 Y C -1.549 174.185 175.900 -0.277 0.000 1.067 15 Y CA -0.805 57.226 58.100 -0.115 0.000 1.128 15 Y CB 0.983 39.356 38.460 -0.145 0.000 1.200 15 Y HN 0.301 nan 8.280 nan 0.000 0.464 16 F N 4.653 123.988 119.950 -1.026 0.000 2.507 16 F HA 0.344 4.870 4.527 -0.001 0.000 0.325 16 F C 1.046 176.232 175.800 -1.024 0.000 1.116 16 F CA -0.618 56.865 58.000 -0.861 0.000 0.930 16 F CB 2.242 40.966 39.000 -0.460 0.000 1.146 16 F HN 0.603 nan 8.300 nan 0.000 0.447 17 Q N 0.978 120.445 119.800 -0.555 0.000 2.124 17 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 17 Q C 0.130 176.099 176.000 -0.052 0.000 0.977 17 Q CA 1.405 57.091 55.803 -0.195 0.000 0.850 17 Q CB 0.366 29.074 28.738 -0.050 0.000 0.901 17 Q HN 0.685 nan 8.270 nan 0.000 0.429 18 E N -0.597 119.588 120.200 -0.025 0.000 2.366 18 E HA 0.597 4.945 4.350 -0.002 0.000 0.278 18 E C -1.848 174.737 176.600 -0.025 0.000 0.923 18 E CA -0.397 56.001 56.400 -0.003 0.000 0.761 18 E CB 1.811 31.513 29.700 0.004 0.000 1.231 18 E HN 0.082 nan 8.360 nan 0.000 0.443 19 I N 1.835 122.344 120.570 -0.101 0.000 3.066 19 I HA 0.221 4.390 4.170 -0.002 0.000 0.307 19 I C 0.967 176.996 176.117 -0.147 0.000 1.366 19 I CA -0.302 60.866 61.300 -0.220 0.000 0.972 19 I CB 2.174 39.834 38.000 -0.566 0.000 1.307 19 I HN 0.854 nan 8.210 nan 0.000 0.470 20 T N 0.785 115.265 114.554 -0.124 0.000 2.668 20 T HA 0.026 4.375 4.350 -0.002 0.000 0.262 20 T C 0.658 175.322 174.700 -0.061 0.000 1.045 20 T CA 1.013 63.076 62.100 -0.063 0.000 1.152 20 T CB -0.190 68.663 68.868 -0.024 0.000 0.864 20 T HN 0.543 nan 8.240 nan 0.000 0.419 21 S N 0.064 115.720 115.700 -0.074 0.000 2.584 21 S HA 0.417 4.886 4.470 -0.002 0.000 0.280 21 S C 0.805 175.355 174.600 -0.084 0.000 1.162 21 S CA 0.017 58.183 58.200 -0.057 0.000 0.951 21 S CB 1.414 64.651 63.200 0.062 0.000 1.108 21 S HN 0.547 nan 8.310 nan 0.000 0.464 22 T N 2.834 117.321 114.554 -0.111 0.000 2.867 22 T HA -0.074 4.275 4.350 -0.002 0.000 0.268 22 T C 1.434 176.134 174.700 0.000 0.000 1.057 22 T CA 1.586 63.635 62.100 -0.086 0.000 1.136 22 T CB -0.584 68.255 68.868 -0.047 0.000 0.874 22 T HN 0.524 nan 8.240 nan 0.000 0.466 23 N N 1.248 119.922 118.700 -0.043 0.000 2.106 23 N HA -0.047 4.692 4.740 -0.002 0.000 0.188 23 N C 2.066 177.602 175.510 0.043 0.000 1.029 23 N CA 1.169 54.202 53.050 -0.028 0.000 0.848 23 N CB -0.238 38.178 38.487 -0.118 0.000 1.007 23 N HN 0.394 nan 8.380 nan 0.000 0.423 24 E N -0.128 120.126 120.200 0.090 0.000 2.077 24 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 24 E C 1.790 178.423 176.600 0.054 0.000 0.989 24 E CA 0.561 57.010 56.400 0.082 0.000 0.800 24 E CB -0.514 29.241 29.700 0.093 0.000 0.746 24 E HN 0.394 nan 8.360 nan 0.000 0.452 25 F N 1.519 121.426 119.950 -0.073 0.000 2.134 25 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 25 F C 2.255 178.037 175.800 -0.029 0.000 1.097 25 F CA 1.556 59.512 58.000 -0.073 0.000 1.264 25 F CB -0.244 38.652 39.000 -0.173 0.000 1.001 25 F HN -0.006 nan 8.300 nan 0.000 0.479 26 A N 0.074 122.961 122.820 0.111 0.000 1.933 26 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 26 A C 2.251 179.793 177.584 -0.069 0.000 1.175 26 A CA 1.732 53.786 52.037 0.027 0.000 0.628 26 A CB -0.625 18.406 19.000 0.052 0.000 0.814 26 A HN 0.447 nan 8.150 nan 0.000 0.444 27 K N -0.793 119.575 120.400 -0.055 0.000 2.103 27 K HA -0.085 4.234 4.320 -0.002 0.000 0.204 27 K C 1.941 178.491 176.600 -0.083 0.000 1.052 27 K CA 1.680 57.934 56.287 -0.056 0.000 0.945 27 K CB -0.203 32.280 32.500 -0.028 0.000 0.722 27 K HN 0.703 nan 8.250 nan 0.000 0.443 28 T N -2.082 112.393 114.554 -0.132 0.000 3.107 28 T HA 0.127 4.476 4.350 -0.002 0.000 0.249 28 T C 0.608 175.187 174.700 -0.203 0.000 1.096 28 T CA -0.402 61.612 62.100 -0.143 0.000 1.012 28 T CB 0.298 69.090 68.868 -0.128 0.000 0.977 28 T HN -0.176 nan 8.240 nan 0.000 0.527 29 S N 0.899 116.414 115.700 -0.308 0.000 2.501 29 S HA 0.497 4.965 4.470 -0.002 0.000 0.301 29 S C -1.283 173.244 174.600 -0.122 0.000 1.096 29 S CA -0.835 57.181 58.200 -0.307 0.000 1.063 29 S CB 1.000 63.777 63.200 -0.706 0.000 1.042 29 S HN 0.397 nan 8.310 nan 0.000 0.494 30 Y N 3.493 123.728 120.300 -0.108 0.000 2.480 30 Y HA 0.521 5.070 4.550 -0.002 0.000 0.341 30 Y C -0.985 174.903 175.900 -0.020 0.000 1.031 30 Y CA -0.278 57.791 58.100 -0.050 0.000 1.295 30 Y CB -0.201 38.242 38.460 -0.030 0.000 1.162 30 Y HN 0.482 nan 8.280 nan 0.000 0.523 31 L N 6.188 127.009 121.223 -0.670 0.000 2.422 31 L HA 0.398 4.737 4.340 -0.002 0.000 0.264 31 L C -0.519 176.026 176.870 -0.542 0.000 0.984 31 L CA -1.283 53.287 54.840 -0.451 0.000 0.819 31 L CB 2.348 44.310 42.059 -0.162 0.000 1.330 31 L HN 0.615 nan 8.230 nan 0.000 0.410 32 E N 1.004 121.004 120.200 -0.332 0.000 2.392 32 E HA 0.128 4.477 4.350 -0.002 0.000 0.259 32 E C -0.375 176.155 176.600 -0.116 0.000 1.108 32 E CA -0.698 55.582 56.400 -0.200 0.000 0.916 32 E CB 1.110 30.770 29.700 -0.068 0.000 0.989 32 E HN 0.555 nan 8.360 nan 0.000 0.432 33 E N 0.710 120.872 120.200 -0.063 0.000 2.452 33 E HA 0.066 4.414 4.350 -0.002 0.000 0.261 33 E C 0.587 177.175 176.600 -0.021 0.000 0.987 33 E CA 0.989 57.370 56.400 -0.032 0.000 0.926 33 E CB -0.018 29.700 29.700 0.030 0.000 0.934 33 E HN 0.829 nan 8.360 nan 0.000 0.452 34 G N 3.225 111.991 108.800 -0.055 0.000 2.213 34 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.236 34 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.236 34 G C 0.339 175.224 174.900 -0.024 0.000 0.991 34 G CA 0.198 45.270 45.100 -0.046 0.000 0.629 34 G HN 0.639 nan 8.290 nan 0.000 0.517 35 T N 1.358 115.901 114.554 -0.017 0.000 2.888 35 T HA 0.445 4.794 4.350 -0.002 0.000 0.301 35 T C 0.417 175.140 174.700 0.040 0.000 1.001 35 T CA 0.355 62.468 62.100 0.022 0.000 1.147 35 T CB 2.045 70.925 68.868 0.021 0.000 0.931 35 T HN 0.544 nan 8.240 nan 0.000 0.541 36 V N 5.306 125.274 119.914 0.089 0.000 2.417 36 V HA 0.393 4.512 4.120 -0.002 0.000 0.291 36 V C -0.096 176.102 176.094 0.172 0.000 1.024 36 V CA -0.942 61.431 62.300 0.122 0.000 0.861 36 V CB 1.467 33.401 31.823 0.185 0.000 0.985 36 V HN 0.690 nan 8.190 nan 0.000 0.436 37 I N 5.478 126.147 120.570 0.165 0.000 2.339 37 I HA 0.533 4.702 4.170 -0.002 0.000 0.290 37 I C -0.179 176.043 176.117 0.174 0.000 0.994 37 I CA -0.333 61.083 61.300 0.193 0.000 1.191 37 I CB 1.407 39.516 38.000 0.181 0.000 1.343 37 I HN 0.383 nan 8.210 nan 0.000 0.458 38 V N 5.969 126.013 119.914 0.217 0.000 2.841 38 V HA 0.931 5.050 4.120 -0.002 0.000 0.310 38 V C -0.918 175.300 176.094 0.206 0.000 1.090 38 V CA -0.301 62.123 62.300 0.207 0.000 0.930 38 V CB 2.103 34.056 31.823 0.216 0.000 1.014 38 V HN 0.907 nan 8.190 nan 0.000 0.425 39 A N 3.632 126.560 122.820 0.181 0.000 2.515 39 A HA 0.644 4.963 4.320 -0.002 0.000 0.298 39 A C 0.176 177.908 177.584 0.247 0.000 1.059 39 A CA -0.406 51.713 52.037 0.136 0.000 0.698 39 A CB 1.594 20.617 19.000 0.038 0.000 1.289 39 A HN 0.787 nan 8.150 nan 0.000 0.404 40 D N 0.403 120.925 120.400 0.204 0.000 2.178 40 D HA -0.031 4.608 4.640 -0.002 0.000 0.201 40 D C 0.517 177.040 176.300 0.371 0.000 0.980 40 D CA 1.687 55.836 54.000 0.248 0.000 0.842 40 D CB 0.320 41.242 40.800 0.204 0.000 0.948 40 D HN 0.593 nan 8.370 nan 0.000 0.472 41 K N -0.059 120.510 120.400 0.282 0.000 2.546 41 K HA 0.258 4.577 4.320 -0.002 0.000 0.264 41 K C -1.516 175.104 176.600 0.034 0.000 0.937 41 K CA -0.583 55.823 56.287 0.197 0.000 0.833 41 K CB 1.964 34.533 32.500 0.115 0.000 1.378 41 K HN -0.258 nan 8.250 nan 0.000 0.432 42 Q N 1.591 121.318 119.800 -0.122 0.000 2.337 42 Q HA 0.209 4.548 4.340 -0.002 0.000 0.266 42 Q C 0.253 176.177 176.000 -0.128 0.000 1.023 42 Q CA -0.578 55.140 55.803 -0.141 0.000 0.829 42 Q CB 2.208 30.826 28.738 -0.200 0.000 1.306 42 Q HN 0.884 nan 8.270 nan 0.000 0.449 43 T N -1.258 113.247 114.554 -0.083 0.000 3.051 43 T HA 0.180 4.529 4.350 -0.002 0.000 0.255 43 T C 0.975 175.644 174.700 -0.052 0.000 1.085 43 T CA 0.430 62.492 62.100 -0.063 0.000 1.109 43 T CB 0.219 69.062 68.868 -0.041 0.000 0.921 43 T HN 0.520 nan 8.240 nan 0.000 0.488 44 M N 1.818 121.395 119.600 -0.038 0.000 3.189 44 M HA 0.391 4.870 4.480 -0.002 0.000 0.365 44 M C 0.508 176.841 176.300 0.055 0.000 1.447 44 M CA -0.721 54.581 55.300 0.004 0.000 0.739 44 M CB 1.332 33.941 32.600 0.014 0.000 1.411 44 M HN 0.276 nan 8.290 nan 0.000 0.494 45 G N 1.058 109.854 108.800 -0.006 0.000 2.491 45 G HA2 0.315 4.274 3.960 -0.002 0.000 0.242 45 G HA3 0.315 4.274 3.960 -0.002 0.000 0.242 45 G C -0.520 174.445 174.900 0.109 0.000 1.266 45 G CA -0.023 45.072 45.100 -0.008 0.000 0.844 45 G HN 0.658 nan 8.290 nan 0.000 0.571 46 H N -0.149 118.939 119.070 0.030 0.000 2.928 46 H HA 0.725 5.280 4.556 -0.002 0.000 0.371 46 H C 0.183 175.534 175.328 0.039 0.000 1.186 46 H CA -0.510 55.567 56.048 0.048 0.000 1.134 46 H CB 1.360 31.124 29.762 0.003 0.000 1.824 46 H HN 0.660 nan 8.280 nan 0.000 0.554 47 G N 0.171 109.087 108.800 0.193 0.000 2.940 47 G HA2 0.547 4.506 3.960 -0.002 0.000 0.164 47 G HA3 0.547 4.506 3.960 -0.002 0.000 0.164 47 G C -0.341 174.627 174.900 0.112 0.000 1.326 47 G CA -0.329 44.828 45.100 0.096 0.000 1.020 47 G HN 0.845 nan 8.290 nan 0.000 0.586 48 A N -1.518 121.343 122.820 0.069 0.000 2.327 48 A HA 0.631 4.949 4.320 -0.002 0.000 0.255 48 A C 1.134 178.757 177.584 0.067 0.000 1.099 48 A CA 0.189 52.259 52.037 0.054 0.000 0.801 48 A CB -0.224 18.796 19.000 0.032 0.000 1.062 48 A HN 1.283 nan 8.150 nan 0.000 0.496 49 L N -1.117 120.133 121.223 0.045 0.000 6.223 49 L HA -0.355 3.983 4.340 -0.002 0.000 0.053 49 L C 0.602 177.483 176.870 0.018 0.000 2.244 49 L CA 1.436 56.295 54.840 0.033 0.000 1.647 49 L CB -0.805 41.281 42.059 0.046 0.000 2.769 49 L HN 0.860 nan 8.230 nan 0.000 1.016 50 N N 1.111 119.823 118.700 0.020 0.000 2.458 50 N HA 0.212 4.951 4.740 -0.002 0.000 0.274 50 N C -0.615 174.913 175.510 0.029 0.000 1.242 50 N CA 0.018 53.071 53.050 0.005 0.000 0.904 50 N CB 0.539 39.022 38.487 -0.006 0.000 1.206 50 N HN 0.310 nan 8.380 nan 0.000 0.510 51 R N 0.809 121.347 120.500 0.063 0.000 2.457 51 R HA 0.297 4.636 4.340 -0.002 0.000 0.284 51 R C 0.270 176.639 176.300 0.115 0.000 1.024 51 R CA -0.435 55.712 56.100 0.079 0.000 1.025 51 R CB 1.865 32.221 30.300 0.094 0.000 1.063 51 R HN -0.020 nan 8.270 nan 0.000 0.493 52 K N 2.317 122.766 120.400 0.081 0.000 2.172 52 K HA 0.120 4.438 4.320 -0.002 0.000 0.276 52 K C -1.071 175.589 176.600 0.099 0.000 1.013 52 K CA -0.497 55.838 56.287 0.079 0.000 0.913 52 K CB 1.081 33.585 32.500 0.007 0.000 1.055 52 K HN 0.572 nan 8.250 nan 0.000 0.461 53 W N 6.149 127.393 121.300 -0.094 0.000 2.318 53 W HA 0.186 4.845 4.660 -0.002 0.000 0.315 53 W C -0.826 175.540 176.519 -0.254 0.000 1.033 53 W CA -0.618 56.633 57.345 -0.156 0.000 1.275 53 W CB 1.091 30.441 29.460 -0.183 0.000 1.250 53 W HN 0.608 nan 8.180 nan 0.000 0.421 54 E N 3.222 123.010 120.200 -0.688 0.000 2.415 54 E HA 0.023 4.372 4.350 -0.002 0.000 0.260 54 E C -0.225 175.894 176.600 -0.800 0.000 1.016 54 E CA 0.506 56.562 56.400 -0.573 0.000 0.924 54 E CB 0.933 30.352 29.700 -0.468 0.000 0.961 54 E HN 0.250 nan 8.360 nan 0.000 0.459 55 S N 4.848 120.140 115.700 -0.680 0.000 2.204 55 S HA 0.247 4.716 4.470 -0.002 0.000 0.178 55 S C -2.235 172.086 174.600 -0.465 0.000 1.493 55 S CA -1.042 56.445 58.200 -1.188 0.000 1.266 55 S CB 0.812 63.222 63.200 -1.316 0.000 1.232 55 S HN 0.360 nan 8.310 nan 0.000 0.406 56 P HA 0.251 nan 4.420 nan 0.000 0.277 56 P C -0.359 177.156 177.300 0.358 0.000 1.271 56 P CA -0.481 62.688 63.100 0.115 0.000 0.795 56 P CB 0.756 32.494 31.700 0.064 0.000 1.101 57 E N -0.619 119.720 120.200 0.232 0.000 2.442 57 E HA 0.265 4.614 4.350 -0.002 0.000 0.262 57 E C 1.044 177.753 176.600 0.181 0.000 1.004 57 E CA 1.006 57.537 56.400 0.218 0.000 0.928 57 E CB -0.355 29.420 29.700 0.125 0.000 0.937 57 E HN 0.822 nan 8.360 nan 0.000 0.446 58 G N 1.805 110.672 108.800 0.110 0.000 2.278 58 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.210 58 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.210 58 G C 0.449 175.288 174.900 -0.101 0.000 1.000 58 G CA -0.349 44.764 45.100 0.022 0.000 0.635 58 G HN 0.820 nan 8.290 nan 0.000 0.495 59 G N -0.646 108.031 108.800 -0.204 0.000 2.552 59 G HA2 0.690 4.649 3.960 -0.002 0.000 0.318 59 G HA3 0.690 4.649 3.960 -0.002 0.000 0.318 59 G C -0.878 173.218 174.900 -1.339 0.000 1.240 59 G CA -0.588 43.997 45.100 -0.859 0.000 1.002 59 G HN 0.894 nan 8.290 nan 0.000 0.493 60 L N 0.443 120.862 121.223 -1.341 0.000 2.277 60 L HA 0.588 4.927 4.340 -0.002 0.000 0.284 60 L C -1.428 175.053 176.870 -0.649 0.000 1.028 60 L CA -1.186 53.191 54.840 -0.771 0.000 0.835 60 L CB 0.286 42.143 42.059 -0.336 0.000 1.215 60 L HN 0.509 nan 8.230 nan 0.000 0.425 61 W N 7.711 129.061 121.300 0.083 0.000 2.336 61 W HA 0.616 5.275 4.660 -0.001 0.000 0.315 61 W C -0.882 175.653 176.519 0.027 0.000 1.016 61 W CA -0.991 56.379 57.345 0.042 0.000 1.318 61 W CB 0.927 30.419 29.460 0.054 0.000 1.247 61 W HN 0.381 nan 8.180 nan 0.000 0.414 62 L N 0.474 121.799 121.223 0.171 0.000 2.409 62 L HA 0.941 5.279 4.340 -0.002 0.000 0.255 62 L C -0.422 176.468 176.870 0.034 0.000 1.027 62 L CA -1.157 53.752 54.840 0.115 0.000 0.834 62 L CB 1.935 44.084 42.059 0.150 0.000 1.426 62 L HN 0.041 nan 8.230 nan 0.000 0.411 63 S N 0.795 116.515 115.700 0.033 0.000 2.541 63 S HA 0.852 5.321 4.470 -0.002 0.000 0.280 63 S C -0.801 173.794 174.600 -0.008 0.000 1.112 63 S CA -0.397 57.795 58.200 -0.013 0.000 0.925 63 S CB 1.505 64.699 63.200 -0.009 0.000 1.067 63 S HN 0.582 nan 8.310 nan 0.000 0.479 64 I N 1.902 122.436 120.570 -0.060 0.000 2.465 64 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 64 I C -0.775 175.276 176.117 -0.110 0.000 1.014 64 I CA -1.029 60.220 61.300 -0.085 0.000 1.093 64 I CB 1.904 39.817 38.000 -0.144 0.000 1.267 64 I HN 0.256 nan 8.210 nan 0.000 0.431 65 V N 7.260 127.118 119.914 -0.094 0.000 2.432 65 V HA 0.384 4.503 4.120 -0.002 0.000 0.271 65 V C 0.135 176.143 176.094 -0.144 0.000 1.046 65 V CA -0.125 62.115 62.300 -0.101 0.000 0.945 65 V CB 0.876 32.651 31.823 -0.082 0.000 0.992 65 V HN 0.459 nan 8.190 nan 0.000 0.471 66 L N 3.636 124.774 121.223 -0.142 0.000 2.333 66 L HA 0.669 5.008 4.340 -0.002 0.000 0.263 66 L C 0.064 176.930 176.870 -0.007 0.000 1.014 66 L CA -0.414 54.339 54.840 -0.146 0.000 0.820 66 L CB 2.319 44.214 42.059 -0.273 0.000 1.352 66 L HN 0.533 nan 8.230 nan 0.000 0.421 67 S N 1.059 116.819 115.700 0.100 0.000 2.486 67 S HA 0.376 4.844 4.470 -0.002 0.000 0.144 67 S C -2.585 172.118 174.600 0.172 0.000 1.542 67 S CA -0.841 57.424 58.200 0.108 0.000 1.262 67 S CB 0.231 63.475 63.200 0.074 0.000 1.462 67 S HN 0.306 nan 8.310 nan 0.000 0.381 68 P HA 0.113 nan 4.420 nan 0.000 0.260 68 P C -0.550 176.824 177.300 0.125 0.000 1.207 68 P CA 0.118 63.364 63.100 0.242 0.000 0.780 68 P CB 0.088 32.001 31.700 0.354 0.000 0.789 69 K N 2.665 123.105 120.400 0.068 0.000 3.006 69 K HA 0.213 4.532 4.320 -0.002 0.000 0.265 69 K C 0.385 176.979 176.600 -0.009 0.000 1.279 69 K CA -0.314 55.989 56.287 0.027 0.000 1.229 69 K CB -0.255 32.252 32.500 0.011 0.000 1.555 69 K HN 0.317 nan 8.250 nan 0.000 0.300 70 V N -2.491 117.425 119.914 0.002 0.000 3.046 70 V HA 0.592 4.711 4.120 -0.002 0.000 0.316 70 V C -2.675 173.413 176.094 -0.011 0.000 1.104 70 V CA -2.934 59.336 62.300 -0.051 0.000 1.006 70 V CB 1.400 33.140 31.823 -0.138 0.000 1.058 70 V HN 0.082 nan 8.190 nan 0.000 0.440 71 P HA 0.103 nan 4.420 nan 0.000 0.267 71 P C 0.335 177.656 177.300 0.036 0.000 1.201 71 P CA 0.233 63.333 63.100 0.001 0.000 0.775 71 P CB 0.431 32.122 31.700 -0.016 0.000 0.854 72 Q N 2.788 122.617 119.800 0.049 0.000 2.170 72 Q HA -0.225 4.114 4.340 -0.002 0.000 0.203 72 Q C 1.575 177.630 176.000 0.092 0.000 0.976 72 Q CA 2.041 57.884 55.803 0.067 0.000 0.858 72 Q CB -0.498 28.277 28.738 0.062 0.000 0.907 72 Q HN 0.413 nan 8.270 nan 0.000 0.433 73 K N -0.568 119.891 120.400 0.099 0.000 2.442 73 K HA -0.077 4.242 4.320 -0.002 0.000 0.198 73 K C 0.732 177.388 176.600 0.093 0.000 1.042 73 K CA 1.655 58.026 56.287 0.142 0.000 0.958 73 K CB 0.044 32.640 32.500 0.161 0.000 0.766 73 K HN 0.158 nan 8.250 nan 0.000 0.474 74 D N 0.559 121.010 120.400 0.085 0.000 2.367 74 D HA 0.076 4.715 4.640 -0.002 0.000 0.207 74 D C 1.575 178.028 176.300 0.255 0.000 1.034 74 D CA 0.307 54.395 54.000 0.148 0.000 0.861 74 D CB 0.177 41.031 40.800 0.091 0.000 0.943 74 D HN 0.207 nan 8.370 nan 0.000 0.515 75 L N 0.943 122.269 121.223 0.172 0.000 2.191 75 L HA -0.105 4.234 4.340 -0.002 0.000 0.212 75 L C -0.570 176.309 176.870 0.015 0.000 1.103 75 L CA 1.081 55.990 54.840 0.115 0.000 0.769 75 L CB -1.540 40.565 42.059 0.075 0.000 0.908 75 L HN -0.030 nan 8.230 nan 0.000 0.438 76 P HA -0.109 nan 4.420 nan 0.000 0.230 76 P C 1.040 178.177 177.300 -0.271 0.000 1.158 76 P CA 1.055 64.104 63.100 -0.085 0.000 0.769 76 P CB 0.040 31.759 31.700 0.031 0.000 0.807 77 K N -0.903 119.417 120.400 -0.132 0.000 2.418 77 K HA 0.073 4.391 4.320 -0.002 0.000 0.195 77 K C 1.580 177.985 176.600 -0.325 0.000 1.035 77 K CA 0.308 56.501 56.287 -0.158 0.000 1.003 77 K CB -0.193 32.458 32.500 0.253 0.000 0.793 77 K HN 0.081 nan 8.250 nan 0.000 0.494 78 I N 0.943 121.296 120.570 -0.361 0.000 2.264 78 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 78 I C 2.289 178.220 176.117 -0.311 0.000 1.111 78 I CA 1.192 62.263 61.300 -0.381 0.000 1.382 78 I CB -0.965 36.874 38.000 -0.268 0.000 1.060 78 I HN 0.001 nan 8.210 nan 0.000 0.418 79 V N 0.893 120.582 119.914 -0.375 0.000 2.490 79 V HA -0.282 3.837 4.120 -0.002 0.000 0.250 79 V C 2.442 178.427 176.094 -0.182 0.000 1.061 79 V CA 1.724 63.827 62.300 -0.329 0.000 1.064 79 V CB -0.478 31.084 31.823 -0.435 0.000 0.670 79 V HN 0.142 nan 8.190 nan 0.000 0.461 80 F N 0.033 119.908 119.950 -0.125 0.000 2.234 80 F HA -0.022 4.504 4.527 -0.002 0.000 0.299 80 F C 2.129 177.874 175.800 -0.092 0.000 1.087 80 F CA 1.086 59.035 58.000 -0.085 0.000 1.340 80 F CB -1.055 37.925 39.000 -0.034 0.000 1.031 80 F HN 0.149 nan 8.300 nan 0.000 0.500 81 L N -0.494 120.745 121.223 0.027 0.000 2.046 81 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 81 L C 2.782 179.632 176.870 -0.034 0.000 1.077 81 L CA 1.487 56.308 54.840 -0.032 0.000 0.747 81 L CB -1.482 40.495 42.059 -0.137 0.000 0.896 81 L HN 0.241 nan 8.230 nan 0.000 0.432 82 G N -0.399 108.360 108.800 -0.070 0.000 2.421 82 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.216 82 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.216 82 G C 1.782 176.656 174.900 -0.042 0.000 1.171 82 G CA 0.844 45.897 45.100 -0.078 0.000 0.775 82 G HN 0.462 nan 8.290 nan 0.000 0.543 83 A N 0.053 122.870 122.820 -0.005 0.000 1.877 83 A HA 0.063 4.381 4.320 -0.002 0.000 0.216 83 A C 2.613 180.209 177.584 0.019 0.000 1.186 83 A CA 1.910 53.958 52.037 0.018 0.000 0.620 83 A CB -0.722 18.322 19.000 0.073 0.000 0.822 83 A HN 0.267 nan 8.150 nan 0.000 0.443 84 V N -0.035 119.898 119.914 0.032 0.000 2.343 84 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 84 V C 2.814 178.913 176.094 0.008 0.000 1.051 84 V CA 1.884 64.196 62.300 0.020 0.000 1.036 84 V CB -1.437 30.403 31.823 0.028 0.000 0.654 84 V HN 0.627 nan 8.190 nan 0.000 0.451 85 G N -0.164 108.635 108.800 -0.002 0.000 2.446 85 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 85 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 85 G C 1.686 176.576 174.900 -0.016 0.000 1.168 85 G CA 1.312 46.404 45.100 -0.015 0.000 0.771 85 G HN 0.381 nan 8.290 nan 0.000 0.551 86 V N 0.427 120.328 119.914 -0.022 0.000 2.295 86 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 86 V C 3.052 179.146 176.094 -0.001 0.000 1.049 86 V CA 1.542 63.829 62.300 -0.021 0.000 1.024 86 V CB -0.437 31.372 31.823 -0.024 0.000 0.648 86 V HN 0.252 nan 8.190 nan 0.000 0.447 87 V N 0.007 119.924 119.914 0.005 0.000 2.332 87 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 87 V C 2.421 178.528 176.094 0.022 0.000 1.055 87 V CA 2.258 64.565 62.300 0.012 0.000 1.038 87 V CB -0.702 31.127 31.823 0.009 0.000 0.651 87 V HN 0.648 nan 8.190 nan 0.000 0.450 88 E N -0.330 119.882 120.200 0.021 0.000 2.077 88 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 88 E C 2.295 178.927 176.600 0.054 0.000 0.989 88 E CA 1.771 58.188 56.400 0.028 0.000 0.800 88 E CB -0.342 29.370 29.700 0.020 0.000 0.746 88 E HN 0.556 nan 8.360 nan 0.000 0.452 89 T N 1.672 116.261 114.554 0.058 0.000 2.746 89 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 89 T C 1.961 176.778 174.700 0.194 0.000 1.039 89 T CA 0.766 62.937 62.100 0.119 0.000 1.142 89 T CB -0.183 68.718 68.868 0.054 0.000 0.866 89 T HN 0.077 nan 8.240 nan 0.000 0.444 90 L N 0.663 121.945 121.223 0.097 0.000 2.042 90 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 90 L C 2.679 179.637 176.870 0.147 0.000 1.076 90 L CA 1.439 56.340 54.840 0.101 0.000 0.749 90 L CB -0.462 41.620 42.059 0.039 0.000 0.893 90 L HN 0.223 nan 8.230 nan 0.000 0.432 91 K N 0.436 120.894 120.400 0.097 0.000 2.097 91 K HA -0.208 4.111 4.320 -0.002 0.000 0.206 91 K C 1.892 178.533 176.600 0.069 0.000 1.049 91 K CA 1.412 57.740 56.287 0.068 0.000 0.933 91 K CB 0.048 32.570 32.500 0.037 0.000 0.717 91 K HN 0.331 nan 8.250 nan 0.000 0.442 92 E N -0.693 119.561 120.200 0.090 0.000 2.153 92 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 92 E C 0.833 177.359 176.600 -0.123 0.000 0.988 92 E CA 0.929 57.320 56.400 -0.015 0.000 0.811 92 E CB 0.010 29.703 29.700 -0.012 0.000 0.746 92 E HN 0.290 nan 8.360 nan 0.000 0.466 93 F N 0.157 120.102 119.950 -0.009 0.000 2.645 93 F HA 0.175 4.700 4.527 -0.002 0.000 0.300 93 F C 0.547 176.344 175.800 -0.006 0.000 1.115 93 F CA -0.069 57.926 58.000 -0.007 0.000 1.355 93 F CB 0.349 39.345 39.000 -0.008 0.000 1.026 93 F HN -0.265 nan 8.300 nan 0.000 0.536 94 S N 0.691 116.453 115.700 0.103 0.000 3.635 94 S HA -0.202 4.266 4.470 -0.002 0.000 0.328 94 S C -0.003 174.639 174.600 0.069 0.000 1.135 94 S CA 0.293 58.531 58.200 0.063 0.000 0.942 94 S CB -2.117 61.108 63.200 0.041 0.000 0.930 94 S HN 0.343 nan 8.310 nan 0.000 0.512 95 I N 1.310 121.930 120.570 0.084 0.000 2.433 95 I HA 0.345 4.513 4.170 -0.002 0.000 0.292 95 I C -0.170 175.969 176.117 0.037 0.000 1.001 95 I CA -0.681 60.653 61.300 0.056 0.000 1.119 95 I CB 1.692 39.727 38.000 0.057 0.000 1.289 95 I HN -0.014 nan 8.210 nan 0.000 0.438 96 D N 5.664 126.074 120.400 0.017 0.000 2.428 96 D HA 0.366 5.005 4.640 -0.002 0.000 0.221 96 D C 0.078 176.372 176.300 -0.010 0.000 1.123 96 D CA -0.046 53.956 54.000 0.002 0.000 0.869 96 D CB 0.985 41.781 40.800 -0.007 0.000 1.032 96 D HN 0.639 nan 8.370 nan 0.000 0.506 97 G N 3.359 112.157 108.800 -0.004 0.000 2.367 97 G HA2 0.580 4.538 3.960 -0.002 0.000 0.314 97 G HA3 0.580 4.538 3.960 -0.002 0.000 0.314 97 G C -0.380 174.508 174.900 -0.020 0.000 1.130 97 G CA -0.811 44.283 45.100 -0.010 0.000 0.864 97 G HN 0.456 nan 8.290 nan 0.000 0.486 98 R N 1.099 121.578 120.500 -0.034 0.000 2.621 98 R HA 0.378 4.717 4.340 -0.002 0.000 0.292 98 R C -0.540 175.758 176.300 -0.003 0.000 0.969 98 R CA -0.835 55.244 56.100 -0.034 0.000 0.887 98 R CB 2.529 32.779 30.300 -0.084 0.000 1.180 98 R HN 0.418 nan 8.270 nan 0.000 0.450 99 I N 2.447 123.029 120.570 0.019 0.000 2.416 99 I HA 0.122 4.291 4.170 -0.002 0.000 0.288 99 I C 0.438 176.612 176.117 0.096 0.000 1.051 99 I CA -0.020 61.312 61.300 0.054 0.000 1.375 99 I CB 0.699 38.732 38.000 0.055 0.000 1.407 99 I HN 0.303 nan 8.210 nan 0.000 0.516 100 K N 7.369 127.840 120.400 0.117 0.000 2.281 100 K HA 0.118 4.437 4.320 -0.002 0.000 0.272 100 K C -0.680 176.051 176.600 0.218 0.000 1.048 100 K CA -0.678 55.712 56.287 0.172 0.000 0.898 100 K CB 0.698 33.294 32.500 0.160 0.000 1.128 100 K HN 0.535 nan 8.250 nan 0.000 0.460 101 W N 8.109 129.464 121.300 0.091 0.000 2.391 101 W HA -0.038 4.621 4.660 -0.002 0.000 0.339 101 W C -1.799 174.795 176.519 0.125 0.000 1.252 101 W CA -0.779 56.644 57.345 0.131 0.000 1.304 101 W CB 0.874 30.405 29.460 0.119 0.000 1.179 101 W HN 0.536 nan 8.180 nan 0.000 0.567 102 P HA 0.028 nan 4.420 nan 0.000 0.289 102 P C 0.036 177.178 177.300 -0.262 0.000 1.303 102 P CA 0.610 63.203 63.100 -0.845 0.000 0.946 102 P CB 0.625 31.285 31.700 -1.734 0.000 1.454 103 N N -0.789 117.796 118.700 -0.192 0.000 2.160 103 N HA 0.083 4.822 4.740 -0.002 0.000 0.226 103 N C -0.647 174.829 175.510 -0.057 0.000 1.256 103 N CA -0.100 52.876 53.050 -0.124 0.000 0.890 103 N CB 0.138 38.517 38.487 -0.181 0.000 1.116 103 N HN -0.121 nan 8.380 nan 0.000 0.517 104 D N 0.559 120.961 120.400 0.003 0.000 2.269 104 D HA 0.402 5.041 4.640 -0.002 0.000 0.244 104 D C -0.557 175.779 176.300 0.060 0.000 0.992 104 D CA -0.454 53.574 54.000 0.046 0.000 0.894 104 D CB 3.145 44.000 40.800 0.092 0.000 1.248 104 D HN -0.210 nan 8.370 nan 0.000 0.468 105 V N 2.214 122.169 119.914 0.068 0.000 2.444 105 V HA 0.409 4.528 4.120 -0.002 0.000 0.294 105 V C -0.063 176.071 176.094 0.066 0.000 1.022 105 V CA -0.665 61.667 62.300 0.055 0.000 0.850 105 V CB 1.411 33.257 31.823 0.038 0.000 0.992 105 V HN 0.298 nan 8.190 nan 0.000 0.426 106 L N 4.922 126.169 121.223 0.041 0.000 2.333 106 L HA 0.782 5.121 4.340 -0.002 0.000 0.269 106 L C -0.821 176.038 176.870 -0.017 0.000 1.010 106 L CA -1.059 53.800 54.840 0.032 0.000 0.818 106 L CB 2.258 44.339 42.059 0.036 0.000 1.306 106 L HN 0.296 nan 8.230 nan 0.000 0.430 107 V N 1.796 121.706 119.914 -0.006 0.000 2.443 107 V HA 0.304 4.422 4.120 -0.002 0.000 0.293 107 V C -0.167 175.911 176.094 -0.026 0.000 1.021 107 V CA -0.692 61.593 62.300 -0.024 0.000 0.848 107 V CB 1.221 33.047 31.823 0.004 0.000 0.998 107 V HN 0.894 nan 8.190 nan 0.000 0.424 108 N N 4.559 123.207 118.700 -0.086 0.000 2.721 108 N HA -0.263 4.476 4.740 -0.002 0.000 0.249 108 N C 0.125 175.677 175.510 0.070 0.000 1.072 108 N CA 1.193 54.217 53.050 -0.043 0.000 0.710 108 N CB -1.077 37.428 38.487 0.030 0.000 0.993 108 N HN 0.954 nan 8.380 nan 0.000 0.547 109 Y N -3.240 117.080 120.300 0.034 0.000 4.929 109 Y HA -0.298 4.251 4.550 -0.002 0.000 0.253 109 Y C 0.558 176.481 175.900 0.038 0.000 0.946 109 Y CA 1.243 59.365 58.100 0.036 0.000 1.905 109 Y CB -1.561 36.917 38.460 0.030 0.000 1.400 109 Y HN 0.247 nan 8.280 nan 0.000 0.531 110 K N 0.892 121.376 120.400 0.140 0.000 2.185 110 K HA 0.739 5.058 4.320 -0.002 0.000 0.269 110 K C 0.337 176.993 176.600 0.092 0.000 0.987 110 K CA 0.007 56.357 56.287 0.105 0.000 0.865 110 K CB 1.454 33.999 32.500 0.075 0.000 1.090 110 K HN 0.178 nan 8.250 nan 0.000 0.450 111 A N 3.617 126.498 122.820 0.102 0.000 2.524 111 A HA 0.057 4.376 4.320 -0.002 0.000 0.250 111 A C 0.674 178.335 177.584 0.130 0.000 1.078 111 A CA 0.143 52.256 52.037 0.127 0.000 0.761 111 A CB -0.246 18.845 19.000 0.152 0.000 1.012 111 A HN 0.989 nan 8.150 nan 0.000 0.500 112 I N 1.028 121.683 120.570 0.142 0.000 4.323 112 I HA 0.470 4.638 4.170 -0.002 0.000 0.328 112 I C 0.645 176.892 176.117 0.218 0.000 1.310 112 I CA 0.803 62.186 61.300 0.138 0.000 1.186 112 I CB 0.250 38.295 38.000 0.074 0.000 1.130 112 I HN 0.726 nan 8.210 nan 0.000 0.411 113 A N -0.400 122.568 122.820 0.246 0.000 2.612 113 A HA 0.754 5.073 4.320 -0.002 0.000 0.293 113 A C -0.814 176.855 177.584 0.142 0.000 1.075 113 A CA -0.127 52.053 52.037 0.239 0.000 0.680 113 A CB 1.057 20.110 19.000 0.088 0.000 1.279 113 A HN 0.161 nan 8.150 nan 0.000 0.411 114 G N -0.525 108.182 108.800 -0.156 0.000 2.667 114 G HA2 0.641 4.599 3.960 -0.002 0.000 0.298 114 G HA3 0.641 4.599 3.960 -0.002 0.000 0.298 114 G C -1.548 173.106 174.900 -0.410 0.000 1.377 114 G CA -0.499 44.383 45.100 -0.363 0.000 0.964 114 G HN 1.181 nan 8.290 nan 0.000 0.493 115 V N 1.356 121.101 119.914 -0.283 0.000 2.604 115 V HA 0.705 4.824 4.120 -0.002 0.000 0.305 115 V C -0.820 175.122 176.094 -0.255 0.000 1.043 115 V CA -0.836 61.312 62.300 -0.254 0.000 0.888 115 V CB 1.729 33.446 31.823 -0.176 0.000 0.995 115 V HN 0.694 nan 8.190 nan 0.000 0.429 116 L N 5.414 126.486 121.223 -0.252 0.000 2.446 116 L HA 0.667 5.005 4.340 -0.002 0.000 0.268 116 L C -0.866 175.896 176.870 -0.180 0.000 0.975 116 L CA -0.023 54.689 54.840 -0.213 0.000 0.848 116 L CB 1.847 43.765 42.059 -0.235 0.000 1.225 116 L HN 0.447 nan 8.230 nan 0.000 0.410 117 V N 4.490 124.304 119.914 -0.166 0.000 2.427 117 V HA 0.550 4.668 4.120 -0.002 0.000 0.286 117 V C -0.288 175.739 176.094 -0.112 0.000 1.034 117 V CA -0.516 61.695 62.300 -0.148 0.000 0.893 117 V CB 1.609 33.328 31.823 -0.174 0.000 0.982 117 V HN 0.735 nan 8.190 nan 0.000 0.452 118 E N 2.860 123.008 120.200 -0.088 0.000 2.246 118 E HA 0.560 4.909 4.350 -0.002 0.000 0.266 118 E C -0.150 176.417 176.600 -0.055 0.000 0.880 118 E CA -0.603 55.761 56.400 -0.061 0.000 0.762 118 E CB 2.411 32.094 29.700 -0.029 0.000 1.180 118 E HN 0.807 nan 8.360 nan 0.000 0.416 119 G N 2.627 111.397 108.800 -0.049 0.000 2.332 119 G HA2 0.344 4.303 3.960 -0.002 0.000 0.310 119 G HA3 0.344 4.303 3.960 -0.002 0.000 0.310 119 G C -0.529 174.355 174.900 -0.028 0.000 1.123 119 G CA -0.308 44.770 45.100 -0.036 0.000 0.873 119 G HN 0.156 nan 8.290 nan 0.000 0.460 120 K N 2.628 123.015 120.400 -0.021 0.000 2.613 120 K HA 0.543 4.862 4.320 -0.002 0.000 0.248 120 K C 0.761 177.358 176.600 -0.005 0.000 0.959 120 K CA 0.329 56.606 56.287 -0.016 0.000 0.855 120 K CB 1.051 33.539 32.500 -0.021 0.000 1.143 120 K HN 1.201 nan 8.250 nan 0.000 0.437 121 G N 4.594 113.393 108.800 -0.001 0.000 2.583 121 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.292 121 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.292 121 G C 0.061 174.969 174.900 0.013 0.000 1.203 121 G CA 0.532 45.638 45.100 0.009 0.000 0.987 121 G HN 0.663 nan 8.290 nan 0.000 0.554 122 D N 0.952 121.366 120.400 0.023 0.000 2.463 122 D HA 0.341 4.980 4.640 -0.002 0.000 0.224 122 D C 0.709 177.025 176.300 0.028 0.000 1.174 122 D CA 0.394 54.410 54.000 0.028 0.000 0.829 122 D CB 0.219 41.040 40.800 0.035 0.000 0.993 122 D HN 0.612 nan 8.370 nan 0.000 0.497 123 K N 0.566 120.975 120.400 0.014 0.000 2.221 123 K HA 0.508 4.827 4.320 -0.002 0.000 0.258 123 K C -0.956 175.635 176.600 -0.015 0.000 0.944 123 K CA -0.585 55.701 56.287 -0.001 0.000 0.823 123 K CB 1.389 33.879 32.500 -0.016 0.000 1.113 123 K HN -0.116 nan 8.250 nan 0.000 0.431 124 I N 3.632 124.187 120.570 -0.025 0.000 2.404 124 I HA 0.254 4.423 4.170 -0.002 0.000 0.293 124 I C -0.868 175.206 176.117 -0.072 0.000 0.992 124 I CA -1.348 59.926 61.300 -0.044 0.000 1.149 124 I CB 2.167 40.145 38.000 -0.036 0.000 1.315 124 I HN 0.371 nan 8.210 nan 0.000 0.446 125 V N 6.839 126.708 119.914 -0.075 0.000 2.347 125 V HA 0.279 4.398 4.120 -0.002 0.000 0.280 125 V C -0.354 175.675 176.094 -0.109 0.000 1.021 125 V CA -0.621 61.629 62.300 -0.083 0.000 0.847 125 V CB 1.647 33.435 31.823 -0.059 0.000 0.990 125 V HN 0.387 nan 8.190 nan 0.000 0.444 126 L N 5.942 127.087 121.223 -0.129 0.000 2.264 126 L HA 0.801 5.140 4.340 -0.002 0.000 0.287 126 L C 0.504 177.291 176.870 -0.138 0.000 1.039 126 L CA 0.183 54.932 54.840 -0.150 0.000 0.829 126 L CB 0.686 42.638 42.059 -0.179 0.000 1.211 126 L HN 0.633 nan 8.230 nan 0.000 0.427 127 G N 6.072 114.780 108.800 -0.154 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 -0.871 173.912 174.900 -0.195 0.000 1.126 127 G CA -0.450 44.551 45.100 -0.165 0.000 0.865 127 G HN 0.596 nan 8.290 nan 0.000 0.474 128 I N 1.293 121.767 120.570 -0.160 0.000 2.534 128 I HA 0.481 4.649 4.170 -0.002 0.000 0.288 128 I C 0.228 176.280 176.117 -0.107 0.000 1.077 128 I CA -0.872 60.329 61.300 -0.164 0.000 1.051 128 I CB 2.686 40.618 38.000 -0.113 0.000 1.234 128 I HN 0.592 nan 8.210 nan 0.000 0.425 129 G N 6.206 114.892 108.800 -0.189 0.000 2.574 129 G HA2 0.646 4.605 3.960 -0.002 0.000 0.306 129 G HA3 0.646 4.605 3.960 -0.002 0.000 0.306 129 G C -1.658 173.406 174.900 0.273 0.000 1.334 129 G CA -0.355 44.829 45.100 0.139 0.000 0.954 129 G HN 0.372 nan 8.290 nan 0.000 0.500 130 L N 2.248 123.588 121.223 0.195 0.000 2.381 130 L HA 0.532 4.871 4.340 -0.002 0.000 0.274 130 L C -0.898 175.955 176.870 -0.028 0.000 0.988 130 L CA -1.089 53.803 54.840 0.087 0.000 0.824 130 L CB 1.740 43.761 42.059 -0.064 0.000 1.263 130 L HN 0.346 nan 8.230 nan 0.000 0.410 131 N N 4.077 122.861 118.700 0.139 0.000 2.420 131 N HA 0.234 4.973 4.740 -0.002 0.000 0.262 131 N C 0.386 175.866 175.510 -0.050 0.000 1.144 131 N CA -0.062 53.039 53.050 0.086 0.000 0.952 131 N CB 1.898 40.479 38.487 0.157 0.000 1.081 131 N HN 0.556 nan 8.380 nan 0.000 0.480 132 V N 2.405 122.243 119.914 -0.127 0.000 2.988 132 V HA 0.101 4.220 4.120 -0.002 0.000 0.223 132 V C 1.240 177.287 176.094 -0.079 0.000 1.144 132 V CA 0.482 62.698 62.300 -0.140 0.000 1.242 132 V CB 0.011 31.710 31.823 -0.207 0.000 1.073 132 V HN 0.579 nan 8.190 nan 0.000 0.508 133 N N 0.960 119.621 118.700 -0.064 0.000 2.184 133 N HA 0.095 4.834 4.740 -0.002 0.000 0.206 133 N C 0.177 175.694 175.510 0.012 0.000 1.151 133 N CA -0.075 52.961 53.050 -0.023 0.000 0.878 133 N CB 0.144 38.616 38.487 -0.025 0.000 1.014 133 N HN 0.651 nan 8.380 nan 0.000 0.512 134 N N 1.164 119.887 118.700 0.040 0.000 2.424 134 N HA 0.057 4.795 4.740 -0.002 0.000 0.257 134 N C -0.175 175.379 175.510 0.073 0.000 1.250 134 N CA 0.080 53.188 53.050 0.096 0.000 0.946 134 N CB 1.323 39.948 38.487 0.230 0.000 1.175 134 N HN -0.147 nan 8.380 nan 0.000 0.477 135 K N -0.080 120.356 120.400 0.060 0.000 2.326 135 K HA 0.231 4.550 4.320 -0.002 0.000 0.275 135 K C -0.018 176.590 176.600 0.013 0.000 1.018 135 K CA -0.563 55.739 56.287 0.025 0.000 0.962 135 K CB 0.943 33.449 32.500 0.009 0.000 0.953 135 K HN 0.550 nan 8.250 nan 0.000 0.475 136 V N 0.122 120.029 119.914 -0.011 0.000 2.960 136 V HA 0.578 4.697 4.120 -0.002 0.000 0.315 136 V C -2.564 173.487 176.094 -0.072 0.000 1.087 136 V CA -2.452 59.819 62.300 -0.048 0.000 0.982 136 V CB 1.219 33.027 31.823 -0.025 0.000 1.039 136 V HN 0.591 nan 8.190 nan 0.000 0.437 137 P HA 0.242 nan 4.420 nan 0.000 0.269 137 P C -0.468 176.795 177.300 -0.062 0.000 1.215 137 P CA -0.203 62.835 63.100 -0.103 0.000 0.780 137 P CB 0.162 31.773 31.700 -0.149 0.000 0.898 138 N N 1.343 120.016 118.700 -0.045 0.000 2.356 138 N HA 0.111 4.850 4.740 -0.002 0.000 0.252 138 N C 1.509 177.008 175.510 -0.019 0.000 1.241 138 N CA 1.693 54.728 53.050 -0.026 0.000 0.861 138 N CB 0.215 38.690 38.487 -0.021 0.000 1.075 138 N HN 0.790 nan 8.380 nan 0.000 0.461 139 G N -0.401 108.397 108.800 -0.004 0.000 2.241 139 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.244 139 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.244 139 G C 0.241 175.152 174.900 0.019 0.000 0.998 139 G CA 0.342 45.448 45.100 0.010 0.000 0.621 139 G HN 0.919 nan 8.290 nan 0.000 0.519 140 A N -0.954 121.868 122.820 0.002 0.000 2.239 140 A HA 0.944 5.263 4.320 -0.002 0.000 0.303 140 A C 0.383 177.979 177.584 0.020 0.000 1.114 140 A CA 0.928 52.971 52.037 0.010 0.000 0.871 140 A CB 1.401 20.383 19.000 -0.030 0.000 1.201 140 A HN 1.299 nan 8.150 nan 0.000 0.506 141 T N -1.567 113.007 114.554 0.033 0.000 2.787 141 T HA 0.677 5.026 4.350 -0.002 0.000 0.297 141 T C -0.644 174.079 174.700 0.038 0.000 1.221 141 T CA 0.213 62.333 62.100 0.032 0.000 1.006 141 T CB 1.236 70.125 68.868 0.035 0.000 1.328 141 T HN 1.782 nan 8.240 nan 0.000 0.509 142 S N 0.673 116.389 115.700 0.026 0.000 2.651 142 S HA 0.487 4.956 4.470 -0.002 0.000 0.279 142 S C 1.172 175.770 174.600 -0.004 0.000 1.148 142 S CA -0.905 57.306 58.200 0.017 0.000 0.837 142 S CB 1.201 64.410 63.200 0.016 0.000 1.138 142 S HN 0.722 nan 8.310 nan 0.000 0.478 143 M N 1.050 120.629 119.600 -0.035 0.000 2.159 143 M HA -0.045 4.434 4.480 -0.002 0.000 0.263 143 M C 2.283 178.568 176.300 -0.025 0.000 1.063 143 M CA 1.639 56.907 55.300 -0.054 0.000 1.110 143 M CB -0.519 31.995 32.600 -0.143 0.000 1.374 143 M HN 0.869 nan 8.290 nan 0.000 0.411 144 K N 1.149 121.535 120.400 -0.024 0.000 2.057 144 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 144 K C 1.762 178.366 176.600 0.006 0.000 1.049 144 K CA 1.246 57.529 56.287 -0.006 0.000 0.931 144 K CB -0.102 32.394 32.500 -0.006 0.000 0.714 144 K HN 0.296 nan 8.250 nan 0.000 0.440 145 L N 0.857 122.084 121.223 0.007 0.000 2.093 145 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 145 L C 2.378 179.258 176.870 0.016 0.000 1.085 145 L CA 0.931 55.779 54.840 0.012 0.000 0.755 145 L CB -0.250 41.817 42.059 0.014 0.000 0.904 145 L HN 0.208 nan 8.230 nan 0.000 0.435 146 E N 0.001 120.211 120.200 0.016 0.000 2.112 146 E HA -0.071 4.278 4.350 -0.002 0.000 0.190 146 E C 2.238 178.853 176.600 0.026 0.000 0.979 146 E CA 0.999 57.412 56.400 0.021 0.000 0.814 146 E CB 0.051 29.764 29.700 0.021 0.000 0.762 146 E HN 0.494 nan 8.360 nan 0.000 0.460 147 L N -0.865 120.375 121.223 0.029 0.000 2.416 147 L HA 0.189 4.528 4.340 -0.002 0.000 0.216 147 L C 1.437 178.326 176.870 0.031 0.000 1.098 147 L CA 0.513 55.377 54.840 0.039 0.000 0.840 147 L CB 0.057 42.152 42.059 0.059 0.000 0.981 147 L HN 0.226 nan 8.230 nan 0.000 0.462 148 G N 0.659 109.473 108.800 0.024 0.000 2.159 148 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.256 148 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.256 148 G C 0.217 175.129 174.900 0.019 0.000 0.977 148 G CA 0.344 45.456 45.100 0.020 0.000 0.652 148 G HN 0.506 nan 8.290 nan 0.000 0.531 149 S N -1.522 114.192 115.700 0.023 0.000 2.596 149 S HA 0.653 5.122 4.470 -0.002 0.000 0.270 149 S C -0.700 173.912 174.600 0.021 0.000 1.155 149 S CA -0.189 58.025 58.200 0.022 0.000 0.827 149 S CB 2.241 65.458 63.200 0.027 0.000 1.130 149 S HN 0.701 nan 8.310 nan 0.000 0.467 150 E N 0.638 120.848 120.200 0.017 0.000 2.376 150 E HA 0.419 4.768 4.350 -0.002 0.000 0.266 150 E C -0.962 175.649 176.600 0.020 0.000 1.009 150 E CA -0.289 56.118 56.400 0.011 0.000 0.902 150 E CB 0.553 30.259 29.700 0.008 0.000 0.972 150 E HN 0.512 nan 8.360 nan 0.000 0.439 151 V N 7.025 126.941 119.914 0.003 0.000 2.427 151 V HA 0.299 4.418 4.120 -0.002 0.000 0.286 151 V C -2.142 173.954 176.094 0.003 0.000 1.034 151 V CA -2.078 60.231 62.300 0.016 0.000 0.893 151 V CB 1.482 33.267 31.823 -0.063 0.000 0.982 151 V HN 0.784 nan 8.190 nan 0.000 0.452 152 P HA 0.051 nan 4.420 nan 0.000 0.264 152 P C 0.641 177.947 177.300 0.010 0.000 1.236 152 P CA -0.074 63.049 63.100 0.039 0.000 0.811 152 P CB 0.552 32.300 31.700 0.079 0.000 0.840 153 L N 5.316 126.519 121.223 -0.033 0.000 2.043 153 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 153 L C 1.765 178.629 176.870 -0.010 0.000 1.075 153 L CA 1.899 56.702 54.840 -0.061 0.000 0.752 153 L CB -1.184 40.824 42.059 -0.085 0.000 0.891 153 L HN 0.277 nan 8.230 nan 0.000 0.432 154 L N -1.433 119.788 121.223 -0.003 0.000 2.141 154 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 154 L C 2.412 179.364 176.870 0.136 0.000 1.094 154 L CA 1.794 56.654 54.840 0.034 0.000 0.763 154 L CB -0.715 41.326 42.059 -0.030 0.000 0.908 154 L HN 0.250 nan 8.230 nan 0.000 0.437 155 S N -1.179 114.596 115.700 0.126 0.000 2.382 155 S HA -0.129 4.340 4.470 -0.002 0.000 0.228 155 S C 1.926 176.679 174.600 0.256 0.000 1.027 155 S CA 1.351 59.672 58.200 0.202 0.000 0.991 155 S CB -0.339 63.018 63.200 0.262 0.000 0.823 155 S HN 0.362 nan 8.310 nan 0.000 0.469 156 V N 1.207 121.197 119.914 0.127 0.000 2.358 156 V HA -0.120 3.998 4.120 -0.002 0.000 0.246 156 V C 1.824 177.945 176.094 0.045 0.000 1.047 156 V CA 1.603 63.886 62.300 -0.028 0.000 1.035 156 V CB -0.752 30.914 31.823 -0.262 0.000 0.658 156 V HN 0.505 nan 8.190 nan 0.000 0.452 157 F N 1.506 121.425 119.950 -0.051 0.000 2.069 157 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 157 F C 2.634 178.430 175.800 -0.006 0.000 1.113 157 F CA 1.876 59.851 58.000 -0.042 0.000 1.214 157 F CB -0.268 38.705 39.000 -0.045 0.000 0.978 157 F HN -0.062 nan 8.300 nan 0.000 0.474 158 R N -0.283 120.323 120.500 0.177 0.000 2.091 158 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 158 R C 2.630 178.911 176.300 -0.032 0.000 1.136 158 R CA 1.579 57.718 56.100 0.064 0.000 0.959 158 R CB -0.959 29.426 30.300 0.141 0.000 0.856 158 R HN 0.377 nan 8.270 nan 0.000 0.437 159 S N 0.859 116.582 115.700 0.039 0.000 2.356 159 S HA -0.139 4.329 4.470 -0.002 0.000 0.223 159 S C 1.916 176.500 174.600 -0.027 0.000 1.032 159 S CA 1.128 59.358 58.200 0.051 0.000 1.005 159 S CB -0.186 63.137 63.200 0.204 0.000 0.867 159 S HN 0.227 nan 8.310 nan 0.000 0.449 160 L N 1.729 122.901 121.223 -0.085 0.000 2.017 160 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 160 L C 2.118 178.872 176.870 -0.194 0.000 1.073 160 L CA 1.647 56.406 54.840 -0.134 0.000 0.745 160 L CB -0.735 41.225 42.059 -0.165 0.000 0.894 160 L HN 0.336 nan 8.230 nan 0.000 0.432 161 I N -0.703 119.666 120.570 -0.335 0.000 2.226 161 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 161 I C 2.346 178.367 176.117 -0.160 0.000 1.100 161 I CA 1.559 62.663 61.300 -0.326 0.000 1.374 161 I CB -1.803 35.883 38.000 -0.523 0.000 1.057 161 I HN 0.292 nan 8.210 nan 0.000 0.413 162 T N 1.450 115.933 114.554 -0.117 0.000 2.708 162 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 162 T C 1.763 176.444 174.700 -0.031 0.000 1.037 162 T CA 1.383 63.452 62.100 -0.051 0.000 1.146 162 T CB -0.198 68.653 68.868 -0.029 0.000 0.865 162 T HN 0.286 nan 8.240 nan 0.000 0.435 163 N N 1.222 119.901 118.700 -0.035 0.000 2.120 163 N HA 0.034 4.773 4.740 -0.002 0.000 0.188 163 N C 1.932 177.437 175.510 -0.009 0.000 1.024 163 N CA 0.862 53.904 53.050 -0.014 0.000 0.852 163 N CB -0.496 37.984 38.487 -0.012 0.000 1.003 163 N HN 0.343 nan 8.380 nan 0.000 0.424 164 L N 0.623 121.824 121.223 -0.037 0.000 2.083 164 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 164 L C 2.066 178.954 176.870 0.030 0.000 1.083 164 L CA 1.163 55.987 54.840 -0.027 0.000 0.752 164 L CB -0.438 41.569 42.059 -0.087 0.000 0.899 164 L HN 0.085 nan 8.230 nan 0.000 0.433 165 D N 0.072 120.483 120.400 0.018 0.000 2.117 165 D HA -0.232 4.407 4.640 -0.002 0.000 0.197 165 D C 2.340 178.702 176.300 0.103 0.000 0.987 165 D CA 1.207 55.252 54.000 0.074 0.000 0.829 165 D CB 0.080 40.901 40.800 0.036 0.000 0.961 165 D HN 0.042 nan 8.370 nan 0.000 0.460 166 R N -0.312 120.224 120.500 0.060 0.000 2.073 166 R HA -0.076 4.262 4.340 -0.002 0.000 0.234 166 R C 2.451 178.796 176.300 0.076 0.000 1.134 166 R CA 1.012 57.145 56.100 0.055 0.000 0.952 166 R CB -0.312 30.007 30.300 0.033 0.000 0.850 166 R HN 0.257 nan 8.270 nan 0.000 0.433 167 L N -0.407 120.867 121.223 0.085 0.000 2.046 167 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 167 L C 2.447 179.424 176.870 0.179 0.000 1.077 167 L CA 1.354 56.258 54.840 0.107 0.000 0.747 167 L CB -0.639 41.466 42.059 0.077 0.000 0.896 167 L HN 0.265 nan 8.230 nan 0.000 0.432 168 Y N 0.380 120.709 120.300 0.049 0.000 2.163 168 Y HA -0.236 4.312 4.550 -0.002 0.000 0.288 168 Y C 2.281 178.266 175.900 0.142 0.000 1.136 168 Y CA 1.335 59.489 58.100 0.090 0.000 1.147 168 Y CB -0.234 38.243 38.460 0.029 0.000 0.987 168 Y HN -0.051 nan 8.280 nan 0.000 0.509 169 L N 0.682 121.913 121.223 0.014 0.000 2.079 169 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 169 L C 2.237 179.064 176.870 -0.071 0.000 1.081 169 L CA 2.198 56.987 54.840 -0.085 0.000 0.752 169 L CB -1.385 40.674 42.059 0.000 0.000 0.896 169 L HN 0.331 nan 8.230 nan 0.000 0.433 170 N N -0.898 117.806 118.700 0.006 0.000 2.216 170 N HA -0.237 4.502 4.740 -0.002 0.000 0.183 170 N C 1.841 177.360 175.510 0.013 0.000 1.017 170 N CA 0.790 53.845 53.050 0.010 0.000 0.861 170 N CB -0.243 38.269 38.487 0.041 0.000 0.986 170 N HN 0.254 nan 8.380 nan 0.000 0.428 171 F N 1.003 120.903 119.950 -0.085 0.000 2.171 171 F HA -0.020 4.506 4.527 -0.002 0.000 0.300 171 F C 1.663 177.387 175.800 -0.128 0.000 1.090 171 F CA 1.153 59.110 58.000 -0.072 0.000 1.293 171 F CB -0.234 38.754 39.000 -0.019 0.000 1.013 171 F HN 0.061 nan 8.300 nan 0.000 0.486 172 L N -0.121 120.951 121.223 -0.253 0.000 2.191 172 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 172 L C 2.174 178.877 176.870 -0.277 0.000 1.103 172 L CA 1.489 56.130 54.840 -0.331 0.000 0.769 172 L CB -0.516 41.355 42.059 -0.313 0.000 0.908 172 L HN 0.152 nan 8.230 nan 0.000 0.438 173 K N -0.729 119.544 120.400 -0.210 0.000 2.214 173 K HA 0.115 4.434 4.320 -0.002 0.000 0.201 173 K C 0.249 176.754 176.600 -0.159 0.000 1.049 173 K CA 0.394 56.588 56.287 -0.155 0.000 0.978 173 K CB 0.388 32.828 32.500 -0.099 0.000 0.842 173 K HN 0.177 nan 8.250 nan 0.000 0.474 174 N N 1.701 120.305 118.700 -0.160 0.000 2.791 174 N HA 0.115 4.854 4.740 -0.002 0.000 0.265 174 N C -2.395 173.020 175.510 -0.160 0.000 1.580 174 N CA -0.998 51.975 53.050 -0.130 0.000 0.809 174 N CB 1.384 39.834 38.487 -0.062 0.000 1.178 174 N HN -0.001 nan 8.380 nan 0.000 0.499 175 P HA -0.094 nan 4.420 nan 0.000 0.226 175 P C 1.083 178.357 177.300 -0.042 0.000 1.146 175 P CA 0.882 63.729 63.100 -0.421 0.000 0.773 175 P CB 0.406 31.710 31.700 -0.660 0.000 0.772 176 M N -0.819 118.758 119.600 -0.038 0.000 2.476 176 M HA 0.007 4.486 4.480 -0.002 0.000 0.262 176 M C 1.249 177.579 176.300 0.049 0.000 1.111 176 M CA 0.842 56.150 55.300 0.012 0.000 1.127 176 M CB -1.394 31.191 32.600 -0.026 0.000 1.376 176 M HN -0.128 nan 8.290 nan 0.000 0.465 177 D N 1.143 121.572 120.400 0.048 0.000 2.133 177 D HA -0.177 4.462 4.640 -0.002 0.000 0.195 177 D C 1.861 178.208 176.300 0.078 0.000 0.997 177 D CA 1.055 55.087 54.000 0.053 0.000 0.840 177 D CB -0.283 40.547 40.800 0.049 0.000 0.947 177 D HN 0.268 nan 8.370 nan 0.000 0.452 178 I N 0.592 121.247 120.570 0.143 0.000 2.335 178 I HA -0.223 3.946 4.170 -0.002 0.000 0.251 178 I C 1.998 178.152 176.117 0.062 0.000 1.129 178 I CA 0.975 62.357 61.300 0.137 0.000 1.402 178 I CB -0.157 37.983 38.000 0.233 0.000 1.069 178 I HN 0.010 nan 8.210 nan 0.000 0.424 179 L N 0.138 121.400 121.223 0.065 0.000 2.012 179 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 179 L C 2.278 179.118 176.870 -0.049 0.000 1.073 179 L CA 1.620 56.452 54.840 -0.013 0.000 0.748 179 L CB -1.008 41.070 42.059 0.032 0.000 0.891 179 L HN 0.312 nan 8.230 nan 0.000 0.431 180 N N 0.012 118.704 118.700 -0.014 0.000 2.244 180 N HA -0.102 4.637 4.740 -0.002 0.000 0.183 180 N C 1.954 177.448 175.510 -0.026 0.000 1.016 180 N CA 1.032 54.071 53.050 -0.018 0.000 0.866 180 N CB -0.160 38.324 38.487 -0.004 0.000 0.980 180 N HN 0.311 nan 8.380 nan 0.000 0.430 181 L N 0.213 121.425 121.223 -0.018 0.000 2.083 181 L HA -0.108 4.231 4.340 -0.002 0.000 0.209 181 L C 2.160 179.003 176.870 -0.045 0.000 1.083 181 L CA 0.685 55.516 54.840 -0.017 0.000 0.752 181 L CB -0.336 41.727 42.059 0.005 0.000 0.899 181 L HN -0.029 nan 8.230 nan 0.000 0.433 182 V N -0.212 119.644 119.914 -0.097 0.000 2.307 182 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 182 V C 2.585 178.610 176.094 -0.116 0.000 1.045 182 V CA 1.604 63.803 62.300 -0.168 0.000 1.024 182 V CB -0.575 30.982 31.823 -0.443 0.000 0.651 182 V HN 0.409 nan 8.190 nan 0.000 0.449 183 R N 0.188 120.628 120.500 -0.099 0.000 2.091 183 R HA -0.181 4.158 4.340 -0.002 0.000 0.238 183 R C 1.915 178.196 176.300 -0.032 0.000 1.136 183 R CA 1.765 57.832 56.100 -0.056 0.000 0.959 183 R CB -0.479 29.796 30.300 -0.040 0.000 0.856 183 R HN 0.525 nan 8.270 nan 0.000 0.437 184 D N -0.100 120.283 120.400 -0.028 0.000 2.348 184 D HA -0.045 4.594 4.640 -0.002 0.000 0.216 184 D C 0.660 176.951 176.300 -0.015 0.000 0.970 184 D CA 0.831 54.821 54.000 -0.017 0.000 0.889 184 D CB 0.005 40.798 40.800 -0.013 0.000 0.912 184 D HN 0.232 nan 8.370 nan 0.000 0.524 185 N N -0.141 118.547 118.700 -0.020 0.000 2.238 185 N HA 0.094 4.833 4.740 -0.002 0.000 0.235 185 N C -0.090 175.415 175.510 -0.009 0.000 1.209 185 N CA -0.083 52.958 53.050 -0.015 0.000 0.879 185 N CB 1.528 40.008 38.487 -0.013 0.000 1.136 185 N HN 0.214 nan 8.380 nan 0.000 0.517 186 M N 0.893 120.489 119.600 -0.006 0.000 2.537 186 M HA 0.451 4.929 4.480 -0.002 0.000 0.324 186 M C -0.890 175.427 176.300 0.028 0.000 1.187 186 M CA -0.588 54.724 55.300 0.020 0.000 0.993 186 M CB 1.823 34.439 32.600 0.028 0.000 1.666 186 M HN -0.163 nan 8.290 nan 0.000 0.461 187 I N 5.412 126.014 120.570 0.052 0.000 2.406 187 I HA 0.180 4.349 4.170 -0.002 0.000 0.293 187 I C -0.725 175.435 176.117 0.070 0.000 1.101 187 I CA 0.037 61.373 61.300 0.060 0.000 1.334 187 I CB -0.134 37.923 38.000 0.095 0.000 1.421 187 I HN 0.586 nan 8.210 nan 0.000 0.513 188 L N 4.326 125.579 121.223 0.049 0.000 2.277 188 L HA 0.653 4.992 4.340 -0.002 0.000 0.254 188 L C 1.063 177.956 176.870 0.037 0.000 1.044 188 L CA -0.872 53.990 54.840 0.036 0.000 0.842 188 L CB 1.688 43.757 42.059 0.016 0.000 1.422 188 L HN 0.707 nan 8.230 nan 0.000 0.422 189 G N 0.666 109.482 108.800 0.026 0.000 2.153 189 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.252 189 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.252 189 G C -0.287 174.634 174.900 0.035 0.000 0.994 189 G CA 0.345 45.460 45.100 0.026 0.000 0.698 189 G HN 0.716 nan 8.290 nan 0.000 0.521 190 V N -3.761 116.178 119.914 0.042 0.000 3.001 190 V HA 0.852 4.971 4.120 -0.002 0.000 0.314 190 V C 0.453 176.566 176.094 0.031 0.000 1.099 190 V CA -1.489 60.838 62.300 0.045 0.000 0.989 190 V CB 1.797 33.666 31.823 0.077 0.000 1.040 190 V HN 0.455 nan 8.190 nan 0.000 0.434 191 R N 1.272 121.784 120.500 0.020 0.000 2.438 191 R HA 0.684 5.023 4.340 -0.002 0.000 0.287 191 R C -0.533 175.770 176.300 0.005 0.000 1.077 191 R CA 0.086 56.193 56.100 0.012 0.000 1.034 191 R CB 1.256 31.560 30.300 0.006 0.000 0.993 191 R HN 1.128 nan 8.270 nan 0.000 0.459 192 V N 0.165 120.078 119.914 -0.002 0.000 3.130 192 V HA 0.593 4.712 4.120 -0.002 0.000 0.310 192 V C -1.254 174.807 176.094 -0.056 0.000 1.158 192 V CA -1.091 61.198 62.300 -0.018 0.000 1.029 192 V CB 2.050 33.868 31.823 -0.008 0.000 1.057 192 V HN 0.772 nan 8.190 nan 0.000 0.436 193 K N 2.314 122.665 120.400 -0.080 0.000 2.450 193 K HA 0.558 4.877 4.320 -0.002 0.000 0.257 193 K C -1.226 175.248 176.600 -0.209 0.000 0.953 193 K CA -0.818 55.386 56.287 -0.138 0.000 0.844 193 K CB 1.435 33.885 32.500 -0.083 0.000 1.103 193 K HN 0.722 nan 8.250 nan 0.000 0.429 194 I N 6.746 127.052 120.570 -0.439 0.000 2.347 194 I HA 0.085 4.253 4.170 -0.002 0.000 0.294 194 I C 0.582 176.500 176.117 -0.331 0.000 1.090 194 I CA -0.154 60.859 61.300 -0.478 0.000 1.314 194 I CB -0.146 37.251 38.000 -1.004 0.000 1.423 194 I HN 0.579 nan 8.210 nan 0.000 0.503 195 L N 5.425 126.553 121.223 -0.158 0.000 2.476 195 L HA 0.602 4.940 4.340 -0.002 0.000 0.255 195 L C 1.123 177.951 176.870 -0.070 0.000 1.218 195 L CA 0.024 54.810 54.840 -0.089 0.000 0.819 195 L CB 0.102 42.139 42.059 -0.036 0.000 1.119 195 L HN 0.817 nan 8.230 nan 0.000 0.485 196 G N 0.374 109.154 108.800 -0.033 0.000 2.610 196 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.304 196 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.304 196 G C -0.848 174.052 174.900 -0.001 0.000 1.309 196 G CA -0.320 44.773 45.100 -0.012 0.000 0.906 196 G HN 0.809 nan 8.290 nan 0.000 0.521 197 D N 0.746 121.154 120.400 0.014 0.000 2.419 197 D HA 0.405 5.044 4.640 -0.002 0.000 0.236 197 D C 1.642 177.970 176.300 0.048 0.000 1.165 197 D CA 1.989 56.006 54.000 0.028 0.000 0.882 197 D CB 0.330 41.148 40.800 0.030 0.000 1.201 197 D HN 2.187 nan 8.370 nan 0.000 0.443 198 G N 2.302 111.140 108.800 0.063 0.000 2.258 198 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.274 198 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.274 198 G C 0.479 175.493 174.900 0.190 0.000 1.021 198 G CA 0.948 46.115 45.100 0.111 0.000 0.798 198 G HN 0.715 nan 8.290 nan 0.000 0.507 199 S N -0.364 115.391 115.700 0.091 0.000 2.561 199 S HA 0.509 4.978 4.470 -0.002 0.000 0.294 199 S C 0.218 174.894 174.600 0.128 0.000 1.294 199 S CA 0.803 59.012 58.200 0.015 0.000 1.055 199 S CB -0.036 63.150 63.200 -0.024 0.000 0.819 199 S HN 1.622 nan 8.310 nan 0.000 0.503 200 F N 0.907 120.849 119.950 -0.014 0.000 2.686 200 F HA 0.777 5.303 4.527 -0.002 0.000 0.311 200 F C -0.806 174.985 175.800 -0.015 0.000 1.128 200 F CA -1.153 56.838 58.000 -0.015 0.000 0.946 200 F CB 1.017 40.004 39.000 -0.022 0.000 1.336 200 F HN 0.467 nan 8.300 nan 0.000 0.457 201 E N 0.205 120.522 120.200 0.196 0.000 2.320 201 E HA 0.808 5.157 4.350 -0.002 0.000 0.264 201 E C -0.552 176.153 176.600 0.176 0.000 0.923 201 E CA -1.371 55.081 56.400 0.086 0.000 0.796 201 E CB 2.527 32.251 29.700 0.039 0.000 1.262 201 E HN 1.131 nan 8.360 nan 0.000 0.428 202 G N 0.287 109.147 108.800 0.100 0.000 2.320 202 G HA2 0.342 4.301 3.960 -0.002 0.000 0.296 202 G HA3 0.342 4.301 3.960 -0.002 0.000 0.296 202 G C -1.798 173.132 174.900 0.049 0.000 1.306 202 G CA -0.938 44.218 45.100 0.092 0.000 0.836 202 G HN 0.239 nan 8.290 nan 0.000 0.517 203 I N 1.558 122.150 120.570 0.037 0.000 2.371 203 I HA 0.541 4.709 4.170 -0.002 0.000 0.290 203 I C 1.107 177.230 176.117 0.010 0.000 1.028 203 I CA -0.534 60.779 61.300 0.020 0.000 1.345 203 I CB 1.431 39.440 38.000 0.015 0.000 1.407 203 I HN 0.741 nan 8.210 nan 0.000 0.501 204 A N 6.689 129.510 122.820 0.001 0.000 2.457 204 A HA 0.266 4.585 4.320 -0.002 0.000 0.298 204 A C 1.102 178.674 177.584 -0.020 0.000 1.288 204 A CA -0.293 51.729 52.037 -0.025 0.000 0.956 204 A CB -0.240 18.749 19.000 -0.019 0.000 1.135 204 A HN 0.736 nan 8.150 nan 0.000 0.535 205 E N 1.046 121.229 120.200 -0.029 0.000 2.086 205 E HA 0.026 4.375 4.350 -0.002 0.000 0.190 205 E C 0.133 176.719 176.600 -0.024 0.000 0.975 205 E CA 1.143 57.532 56.400 -0.020 0.000 0.813 205 E CB 0.179 29.868 29.700 -0.017 0.000 0.768 205 E HN 0.877 nan 8.360 nan 0.000 0.457 206 D N -1.604 118.770 120.400 -0.044 0.000 2.871 206 D HA 0.142 4.781 4.640 -0.002 0.000 0.330 206 D C -1.533 174.729 176.300 -0.063 0.000 1.364 206 D CA -0.548 53.429 54.000 -0.038 0.000 0.759 206 D CB 0.310 41.099 40.800 -0.017 0.000 1.325 206 D HN -0.040 nan 8.370 nan 0.000 0.452 207 I N -0.817 119.733 120.570 -0.032 0.000 2.603 207 I HA 0.717 4.886 4.170 -0.002 0.000 0.300 207 I C -0.277 175.870 176.117 0.050 0.000 1.017 207 I CA -0.844 60.456 61.300 -0.000 0.000 1.098 207 I CB 1.738 39.771 38.000 0.055 0.000 1.279 207 I HN 0.332 nan 8.210 nan 0.000 0.437 208 D N 3.001 123.464 120.400 0.105 0.000 2.507 208 D HA 0.069 4.708 4.640 -0.002 0.000 0.280 208 D C 0.698 177.106 176.300 0.179 0.000 1.219 208 D CA -0.272 53.809 54.000 0.135 0.000 1.085 208 D CB 0.236 41.130 40.800 0.158 0.000 1.134 208 D HN 0.723 nan 8.370 nan 0.000 0.583 209 D N -0.953 119.560 120.400 0.189 0.000 2.351 209 D HA -0.169 4.470 4.640 -0.002 0.000 0.216 209 D C 1.143 177.446 176.300 0.006 0.000 0.968 209 D CA 0.626 54.682 54.000 0.093 0.000 0.899 209 D CB -0.397 40.431 40.800 0.047 0.000 0.907 209 D HN 0.291 nan 8.370 nan 0.000 0.514 210 F N 0.076 120.114 119.950 0.147 0.000 2.695 210 F HA 0.341 4.867 4.527 -0.002 0.000 0.303 210 F C 2.047 178.013 175.800 0.276 0.000 1.091 210 F CA 0.385 58.492 58.000 0.180 0.000 1.300 210 F CB 0.787 39.874 39.000 0.145 0.000 1.071 210 F HN 0.174 nan 8.300 nan 0.000 0.578 211 G N 0.890 109.969 108.800 0.465 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 0.446 175.755 174.900 0.681 0.000 0.979 211 G CA -0.484 45.012 45.100 0.659 0.000 0.650 211 G HN 0.294 nan 8.290 nan 0.000 0.529 212 R N -0.529 120.238 120.500 0.445 0.000 2.543 212 R HA 0.501 4.840 4.340 -0.002 0.000 0.277 212 R C 0.262 176.552 176.300 -0.017 0.000 1.074 212 R CA -0.663 55.614 56.100 0.294 0.000 1.076 212 R CB 0.826 31.238 30.300 0.187 0.000 0.993 212 R HN 0.201 nan 8.270 nan 0.000 0.459 213 L N 4.195 125.115 121.223 -0.504 0.000 2.319 213 L HA 0.215 4.554 4.340 -0.002 0.000 0.280 213 L C -0.628 176.035 176.870 -0.345 0.000 1.099 213 L CA 0.093 54.474 54.840 -0.765 0.000 0.828 213 L CB 0.688 41.807 42.059 -1.566 0.000 1.150 213 L HN 0.431 nan 8.230 nan 0.000 0.442 214 I N 6.851 127.298 120.570 -0.205 0.000 2.312 214 I HA 0.265 4.434 4.170 -0.002 0.000 0.291 214 I C -0.089 175.982 176.117 -0.076 0.000 1.031 214 I CA -0.305 60.935 61.300 -0.099 0.000 1.293 214 I CB 0.721 38.688 38.000 -0.053 0.000 1.403 214 I HN 0.388 nan 8.210 nan 0.000 0.484 215 I N 6.542 127.095 120.570 -0.028 0.000 2.404 215 I HA 0.371 4.540 4.170 -0.002 0.000 0.293 215 I C 0.401 176.532 176.117 0.023 0.000 0.992 215 I CA -0.701 60.617 61.300 0.030 0.000 1.149 215 I CB 1.769 39.876 38.000 0.177 0.000 1.315 215 I HN 0.515 nan 8.210 nan 0.000 0.446 216 R N 5.987 126.499 120.500 0.021 0.000 2.239 216 R HA 0.507 4.845 4.340 -0.002 0.000 0.332 216 R C -1.126 175.187 176.300 0.021 0.000 0.988 216 R CA -0.699 55.404 56.100 0.006 0.000 0.859 216 R CB 0.713 31.013 30.300 0.001 0.000 1.148 216 R HN 0.392 nan 8.270 nan 0.000 0.482 217 L N 3.226 124.451 121.223 0.004 0.000 2.464 217 L HA 0.045 4.384 4.340 -0.002 0.000 0.264 217 L C 1.389 178.263 176.870 0.006 0.000 1.199 217 L CA 0.367 55.217 54.840 0.016 0.000 0.818 217 L CB 0.736 42.775 42.059 -0.033 0.000 1.102 217 L HN 0.627 nan 8.230 nan 0.000 0.473 218 D N -0.231 120.179 120.400 0.016 0.000 2.182 218 D HA -0.168 4.471 4.640 -0.002 0.000 0.201 218 D C 1.987 178.286 176.300 -0.002 0.000 0.986 218 D CA 1.651 55.656 54.000 0.009 0.000 0.847 218 D CB 0.030 40.838 40.800 0.013 0.000 0.942 218 D HN 0.713 nan 8.370 nan 0.000 0.467 219 S N -0.839 114.855 115.700 -0.010 0.000 2.507 219 S HA 0.065 4.534 4.470 -0.002 0.000 0.235 219 S C 1.818 176.406 174.600 -0.020 0.000 0.988 219 S CA 1.189 59.379 58.200 -0.017 0.000 0.944 219 S CB 0.076 63.260 63.200 -0.027 0.000 0.762 219 S HN 0.365 nan 8.310 nan 0.000 0.526 220 G N 0.654 109.442 108.800 -0.020 0.000 2.194 220 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.236 220 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.236 220 G C -0.155 174.725 174.900 -0.032 0.000 0.987 220 G CA 0.155 45.242 45.100 -0.021 0.000 0.635 220 G HN 0.743 nan 8.290 nan 0.000 0.520 221 E N 0.576 120.747 120.200 -0.047 0.000 2.373 221 E HA 0.430 4.779 4.350 -0.002 0.000 0.267 221 E C -0.238 176.315 176.600 -0.078 0.000 1.032 221 E CA -0.295 56.064 56.400 -0.068 0.000 0.889 221 E CB 0.928 30.571 29.700 -0.095 0.000 0.984 221 E HN 0.145 nan 8.360 nan 0.000 0.425 222 V N 5.137 125.005 119.914 -0.077 0.000 2.398 222 V HA 0.312 4.431 4.120 -0.002 0.000 0.286 222 V C -0.084 175.949 176.094 -0.101 0.000 1.026 222 V CA -0.494 61.763 62.300 -0.071 0.000 0.868 222 V CB 1.442 33.237 31.823 -0.046 0.000 0.982 222 V HN 0.621 nan 8.190 nan 0.000 0.443 223 K N 3.869 124.201 120.400 -0.113 0.000 2.259 223 K HA 0.636 4.955 4.320 -0.002 0.000 0.249 223 K C -0.950 175.620 176.600 -0.050 0.000 0.942 223 K CA -0.940 55.267 56.287 -0.133 0.000 0.816 223 K CB 2.541 34.853 32.500 -0.313 0.000 1.155 223 K HN 0.520 nan 8.250 nan 0.000 0.428 224 K N 1.863 122.241 120.400 -0.036 0.000 2.394 224 K HA 0.323 4.641 4.320 -0.002 0.000 0.260 224 K C -0.856 175.748 176.600 0.008 0.000 0.967 224 K CA -0.733 55.541 56.287 -0.021 0.000 0.855 224 K CB 1.833 34.325 32.500 -0.014 0.000 1.101 224 K HN 0.191 nan 8.250 nan 0.000 0.433 225 V N 5.226 125.117 119.914 -0.038 0.000 2.383 225 V HA 0.193 4.312 4.120 -0.002 0.000 0.275 225 V C 1.234 177.421 176.094 0.154 0.000 1.036 225 V CA -0.345 61.955 62.300 0.000 0.000 0.889 225 V CB 0.916 32.649 31.823 -0.150 0.000 0.985 225 V HN 0.774 nan 8.190 nan 0.000 0.459 226 I N 4.197 124.932 120.570 0.276 0.000 2.585 226 I HA 0.100 4.269 4.170 -0.002 0.000 0.254 226 I C 0.510 177.026 176.117 0.664 0.000 1.129 226 I CA 0.918 62.485 61.300 0.444 0.000 1.455 226 I CB 0.154 38.383 38.000 0.381 0.000 1.111 226 I HN 0.808 nan 8.210 nan 0.000 0.433 227 Y N -0.588 119.959 120.300 0.412 0.000 2.677 227 Y HA 0.752 5.301 4.550 -0.002 0.000 0.334 227 Y C -0.521 175.550 175.900 0.286 0.000 1.196 227 Y CA -0.931 57.346 58.100 0.295 0.000 1.059 227 Y CB 0.619 39.140 38.460 0.102 0.000 1.315 227 Y HN -0.010 nan 8.280 nan 0.000 0.455 228 G N 0.817 109.757 108.800 0.234 0.000 2.361 228 G HA2 0.252 4.210 3.960 -0.002 0.000 0.331 228 G HA3 0.252 4.210 3.960 -0.002 0.000 0.331 228 G C -2.418 172.578 174.900 0.161 0.000 1.324 228 G CA -0.857 44.307 45.100 0.106 0.000 0.984 228 G HN 0.747 nan 8.290 nan 0.000 0.586 229 D N -0.089 120.369 120.400 0.097 0.000 2.198 229 D HA 0.517 5.156 4.640 -0.002 0.000 0.245 229 D C -0.118 176.238 176.300 0.093 0.000 1.079 229 D CA -0.105 53.952 54.000 0.095 0.000 0.854 229 D CB 2.200 43.035 40.800 0.058 0.000 1.148 229 D HN 0.317 nan 8.370 nan 0.000 0.456 230 V N 1.463 121.461 119.914 0.140 0.000 2.459 230 V HA 0.349 4.468 4.120 -0.002 0.000 0.295 230 V C 0.154 176.298 176.094 0.083 0.000 1.029 230 V CA -0.526 61.843 62.300 0.116 0.000 0.874 230 V CB 1.822 33.778 31.823 0.223 0.000 0.985 230 V HN 0.492 nan 8.190 nan 0.000 0.438 231 S N 5.100 120.821 115.700 0.034 0.000 2.478 231 S HA 0.787 5.256 4.470 -0.002 0.000 0.312 231 S C -0.644 173.966 174.600 0.016 0.000 1.094 231 S CA -0.475 57.741 58.200 0.027 0.000 1.081 231 S CB 0.749 63.950 63.200 0.001 0.000 1.007 231 S HN 0.502 nan 8.310 nan 0.000 0.475 232 L N 0.000 121.237 121.223 0.024 0.000 2.949 232 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 232 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 232 L CB 0.000 42.084 42.059 0.042 0.000 0.961 232 L HN 0.000 nan 8.230 nan 0.000 0.502