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 1wnl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL 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 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 L N 1.556 122.775 121.223 -0.007 0.000 2.341 2 L HA 0.434 4.773 4.340 -0.002 0.000 0.214 2 L C 1.426 178.314 176.870 0.029 0.000 1.115 2 L CA 0.989 55.834 54.840 0.009 0.000 0.820 2 L CB -0.412 41.663 42.059 0.027 0.000 0.944 2 L HN 0.863 nan 8.230 nan 0.000 0.452 3 G N 1.436 110.251 108.800 0.025 0.000 2.305 3 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.287 3 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.287 3 G C 0.185 175.106 174.900 0.036 0.000 1.036 3 G CA -0.085 45.030 45.100 0.025 0.000 0.887 3 G HN 0.239 nan 8.290 nan 0.000 0.505 4 L N -0.616 120.637 121.223 0.049 0.000 2.416 4 L HA 0.268 4.607 4.340 -0.002 0.000 0.272 4 L C 1.347 178.237 176.870 0.034 0.000 1.161 4 L CA -0.102 54.768 54.840 0.051 0.000 0.845 4 L CB 0.626 42.729 42.059 0.073 0.000 1.119 4 L HN 0.010 nan 8.230 nan 0.000 0.464 5 K N 1.095 121.510 120.400 0.025 0.000 2.414 5 K HA 0.136 4.455 4.320 -0.002 0.000 0.204 5 K C 0.475 177.086 176.600 0.018 0.000 1.026 5 K CA -0.037 56.261 56.287 0.019 0.000 1.108 5 K CB 0.372 32.881 32.500 0.015 0.000 0.855 5 K HN 0.747 nan 8.250 nan 0.000 0.517 6 T N -1.461 113.104 114.554 0.017 0.000 2.856 6 T HA 0.138 4.487 4.350 -0.002 0.000 0.306 6 T C 1.373 176.089 174.700 0.027 0.000 1.062 6 T CA -0.254 61.856 62.100 0.017 0.000 1.083 6 T CB 1.341 70.213 68.868 0.006 0.000 0.984 6 T HN -0.109 nan 8.240 nan 0.000 0.542 7 S N 0.633 116.355 115.700 0.036 0.000 2.371 7 S HA 0.165 4.634 4.470 -0.002 0.000 0.221 7 S C 1.631 176.264 174.600 0.056 0.000 1.036 7 S CA 0.318 58.544 58.200 0.043 0.000 0.965 7 S CB -0.290 62.937 63.200 0.044 0.000 0.845 7 S HN 0.709 nan 8.310 nan 0.000 0.475 8 I N 0.028 120.643 120.570 0.076 0.000 3.650 8 I HA 0.263 4.432 4.170 -0.002 0.000 0.261 8 I C -0.192 175.952 176.117 0.044 0.000 1.154 8 I CA 0.058 61.410 61.300 0.088 0.000 1.418 8 I CB 0.209 38.318 38.000 0.182 0.000 1.539 8 I HN 0.038 nan 8.210 nan 0.000 0.449 9 I N 2.674 123.260 120.570 0.027 0.000 2.494 9 I HA 0.145 4.314 4.170 -0.002 0.000 0.289 9 I C 0.981 177.087 176.117 -0.019 0.000 1.106 9 I CA 0.705 61.984 61.300 -0.035 0.000 1.369 9 I CB 0.173 38.124 38.000 -0.081 0.000 1.410 9 I HN 0.579 nan 8.210 nan 0.000 0.523 10 G N 5.152 113.954 108.800 0.004 0.000 2.168 10 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.197 10 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.197 10 G C 1.043 175.976 174.900 0.055 0.000 0.997 10 G CA -0.286 44.839 45.100 0.043 0.000 0.658 10 G HN 0.624 nan 8.290 nan 0.000 0.513 11 R N -0.316 120.208 120.500 0.040 0.000 2.152 11 R HA 0.075 4.414 4.340 -0.002 0.000 0.232 11 R C 1.146 177.474 176.300 0.045 0.000 1.117 11 R CA 1.149 57.273 56.100 0.040 0.000 0.981 11 R CB 0.011 30.332 30.300 0.034 0.000 0.870 11 R HN 0.366 nan 8.270 nan 0.000 0.451 12 R N -0.355 120.176 120.500 0.052 0.000 2.651 12 R HA 0.422 4.761 4.340 -0.002 0.000 0.278 12 R C -1.618 174.733 176.300 0.086 0.000 1.010 12 R CA -0.651 55.484 56.100 0.058 0.000 0.896 12 R CB 2.893 33.221 30.300 0.046 0.000 1.211 12 R HN -0.163 nan 8.270 nan 0.000 0.456 13 V N 4.292 124.261 119.914 0.093 0.000 2.577 13 V HA 0.482 4.601 4.120 -0.002 0.000 0.303 13 V C -0.390 175.759 176.094 0.092 0.000 1.042 13 V CA -0.666 61.708 62.300 0.124 0.000 0.872 13 V CB 2.181 34.091 31.823 0.145 0.000 0.998 13 V HN 0.616 nan 8.190 nan 0.000 0.423 14 I N 5.204 125.847 120.570 0.121 0.000 2.354 14 I HA 0.392 4.561 4.170 -0.002 0.000 0.286 14 I C -0.918 175.258 176.117 0.099 0.000 1.007 14 I CA -0.636 60.700 61.300 0.060 0.000 1.167 14 I CB 1.178 39.245 38.000 0.111 0.000 1.320 14 I HN 0.700 nan 8.210 nan 0.000 0.458 15 Y N 7.673 127.881 120.300 -0.154 0.000 2.342 15 Y HA 0.599 5.149 4.550 -0.000 0.000 0.334 15 Y C -1.531 174.224 175.900 -0.242 0.000 1.067 15 Y CA -0.544 57.498 58.100 -0.096 0.000 1.128 15 Y CB 1.001 39.378 38.460 -0.138 0.000 1.200 15 Y HN 0.312 nan 8.280 nan 0.000 0.464 16 F N 4.474 123.817 119.950 -1.012 0.000 2.507 16 F HA 0.338 4.864 4.527 -0.001 0.000 0.325 16 F C 1.027 176.179 175.800 -1.081 0.000 1.116 16 F CA -0.641 56.816 58.000 -0.905 0.000 0.930 16 F CB 2.284 40.991 39.000 -0.487 0.000 1.146 16 F HN 0.614 nan 8.300 nan 0.000 0.447 17 Q N 0.853 120.307 119.800 -0.578 0.000 2.084 17 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 17 Q C 0.090 176.045 176.000 -0.075 0.000 0.978 17 Q CA 1.438 57.111 55.803 -0.217 0.000 0.844 17 Q CB 0.318 29.016 28.738 -0.066 0.000 0.898 17 Q HN 0.657 nan 8.270 nan 0.000 0.426 18 E N -0.467 119.705 120.200 -0.047 0.000 2.343 18 E HA 0.573 4.922 4.350 -0.002 0.000 0.278 18 E C -1.851 174.711 176.600 -0.063 0.000 0.910 18 E CA -0.347 56.034 56.400 -0.032 0.000 0.757 18 E CB 1.785 31.474 29.700 -0.018 0.000 1.218 18 E HN 0.072 nan 8.360 nan 0.000 0.435 19 I N 2.055 122.536 120.570 -0.148 0.000 3.006 19 I HA 0.262 4.431 4.170 -0.002 0.000 0.306 19 I C 1.114 177.117 176.117 -0.190 0.000 1.250 19 I CA -0.333 60.804 61.300 -0.271 0.000 0.996 19 I CB 2.246 39.886 38.000 -0.600 0.000 1.261 19 I HN 0.831 nan 8.210 nan 0.000 0.442 20 T N 0.740 115.195 114.554 -0.165 0.000 2.732 20 T HA 0.030 4.379 4.350 -0.002 0.000 0.261 20 T C 0.655 175.276 174.700 -0.131 0.000 1.040 20 T CA 0.904 62.939 62.100 -0.109 0.000 1.145 20 T CB -0.149 68.681 68.868 -0.063 0.000 0.866 20 T HN 0.510 nan 8.240 nan 0.000 0.427 21 S N 0.197 115.805 115.700 -0.154 0.000 2.562 21 S HA 0.430 4.899 4.470 -0.002 0.000 0.274 21 S C 0.834 175.334 174.600 -0.167 0.000 1.160 21 S CA 0.014 58.118 58.200 -0.161 0.000 0.933 21 S CB 1.517 64.637 63.200 -0.134 0.000 1.100 21 S HN 0.509 nan 8.310 nan 0.000 0.468 22 T N 2.836 117.289 114.554 -0.168 0.000 2.867 22 T HA -0.064 4.285 4.350 -0.002 0.000 0.268 22 T C 1.432 176.100 174.700 -0.053 0.000 1.057 22 T CA 1.520 63.543 62.100 -0.128 0.000 1.136 22 T CB -0.616 68.210 68.868 -0.071 0.000 0.874 22 T HN 0.531 nan 8.240 nan 0.000 0.466 23 N N 1.231 119.871 118.700 -0.100 0.000 2.142 23 N HA -0.041 4.698 4.740 -0.002 0.000 0.186 23 N C 2.062 177.540 175.510 -0.053 0.000 1.023 23 N CA 1.089 54.085 53.050 -0.090 0.000 0.852 23 N CB -0.264 38.130 38.487 -0.156 0.000 0.998 23 N HN 0.379 nan 8.380 nan 0.000 0.424 24 E N -0.159 120.011 120.200 -0.051 0.000 2.077 24 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 24 E C 1.764 178.363 176.600 -0.002 0.000 0.989 24 E CA 0.572 56.960 56.400 -0.021 0.000 0.800 24 E CB -0.458 29.235 29.700 -0.012 0.000 0.746 24 E HN 0.382 nan 8.360 nan 0.000 0.452 25 F N 1.355 121.235 119.950 -0.117 0.000 2.134 25 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 25 F C 2.229 177.999 175.800 -0.050 0.000 1.097 25 F CA 1.501 59.444 58.000 -0.095 0.000 1.264 25 F CB -0.251 38.640 39.000 -0.183 0.000 1.001 25 F HN -0.011 nan 8.300 nan 0.000 0.479 26 A N -0.107 122.741 122.820 0.047 0.000 1.969 26 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 26 A C 2.188 179.710 177.584 -0.104 0.000 1.169 26 A CA 1.692 53.714 52.037 -0.024 0.000 0.635 26 A CB -0.562 18.447 19.000 0.015 0.000 0.810 26 A HN 0.464 nan 8.150 nan 0.000 0.445 27 K N -0.709 119.637 120.400 -0.091 0.000 2.076 27 K HA -0.061 4.258 4.320 -0.002 0.000 0.204 27 K C 1.893 178.434 176.600 -0.098 0.000 1.051 27 K CA 1.604 57.843 56.287 -0.079 0.000 0.949 27 K CB -0.186 32.283 32.500 -0.051 0.000 0.726 27 K HN 0.638 nan 8.250 nan 0.000 0.443 28 T N -1.757 112.711 114.554 -0.143 0.000 3.107 28 T HA 0.144 4.493 4.350 -0.002 0.000 0.249 28 T C 0.443 175.017 174.700 -0.211 0.000 1.096 28 T CA -0.430 61.583 62.100 -0.145 0.000 1.012 28 T CB 0.205 68.999 68.868 -0.122 0.000 0.977 28 T HN -0.177 nan 8.240 nan 0.000 0.527 29 S N 0.768 116.283 115.700 -0.308 0.000 2.503 29 S HA 0.489 4.958 4.470 -0.002 0.000 0.301 29 S C -1.350 173.164 174.600 -0.143 0.000 1.087 29 S CA -0.852 57.158 58.200 -0.317 0.000 1.042 29 S CB 1.085 63.851 63.200 -0.723 0.000 1.043 29 S HN 0.395 nan 8.310 nan 0.000 0.489 30 Y N 3.553 123.781 120.300 -0.119 0.000 2.480 30 Y HA 0.530 5.079 4.550 -0.002 0.000 0.341 30 Y C -1.016 174.863 175.900 -0.036 0.000 1.031 30 Y CA -0.285 57.779 58.100 -0.061 0.000 1.295 30 Y CB -0.161 38.277 38.460 -0.036 0.000 1.162 30 Y HN 0.484 nan 8.280 nan 0.000 0.523 31 L N 6.397 127.167 121.223 -0.754 0.000 2.431 31 L HA 0.371 4.710 4.340 -0.002 0.000 0.266 31 L C -0.494 176.029 176.870 -0.579 0.000 0.978 31 L CA -1.257 53.278 54.840 -0.508 0.000 0.822 31 L CB 2.307 44.243 42.059 -0.205 0.000 1.310 31 L HN 0.631 nan 8.230 nan 0.000 0.409 32 E N 1.316 121.297 120.200 -0.366 0.000 2.408 32 E HA 0.097 4.446 4.350 -0.002 0.000 0.259 32 E C -0.315 176.208 176.600 -0.128 0.000 1.110 32 E CA -0.647 55.627 56.400 -0.210 0.000 0.929 32 E CB 1.043 30.702 29.700 -0.068 0.000 0.971 32 E HN 0.551 nan 8.360 nan 0.000 0.438 33 E N 0.497 120.657 120.200 -0.068 0.000 2.442 33 E HA 0.058 4.407 4.350 -0.002 0.000 0.262 33 E C 0.638 177.217 176.600 -0.034 0.000 1.004 33 E CA 1.011 57.387 56.400 -0.041 0.000 0.928 33 E CB 0.050 29.765 29.700 0.024 0.000 0.937 33 E HN 0.820 nan 8.360 nan 0.000 0.446 34 G N 3.122 111.879 108.800 -0.072 0.000 2.199 34 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.254 34 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.254 34 G C 0.342 175.220 174.900 -0.037 0.000 0.982 34 G CA 0.296 45.358 45.100 -0.064 0.000 0.632 34 G HN 0.631 nan 8.290 nan 0.000 0.529 35 T N 1.264 115.799 114.554 -0.031 0.000 2.902 35 T HA 0.436 4.785 4.350 -0.002 0.000 0.301 35 T C 0.430 175.149 174.700 0.032 0.000 1.012 35 T CA 0.307 62.413 62.100 0.010 0.000 1.151 35 T CB 2.071 70.942 68.868 0.005 0.000 0.946 35 T HN 0.498 nan 8.240 nan 0.000 0.542 36 V N 5.373 125.338 119.914 0.085 0.000 2.398 36 V HA 0.390 4.509 4.120 -0.002 0.000 0.286 36 V C -0.063 176.136 176.094 0.174 0.000 1.026 36 V CA -0.930 61.444 62.300 0.123 0.000 0.868 36 V CB 1.466 33.404 31.823 0.191 0.000 0.982 36 V HN 0.692 nan 8.190 nan 0.000 0.443 37 I N 5.461 126.132 120.570 0.168 0.000 2.339 37 I HA 0.540 4.709 4.170 -0.002 0.000 0.290 37 I C -0.176 176.045 176.117 0.173 0.000 0.994 37 I CA -0.348 61.071 61.300 0.199 0.000 1.191 37 I CB 1.440 39.551 38.000 0.186 0.000 1.343 37 I HN 0.373 nan 8.210 nan 0.000 0.458 38 V N 5.885 125.925 119.914 0.210 0.000 2.841 38 V HA 0.929 5.048 4.120 -0.002 0.000 0.310 38 V C -0.925 175.280 176.094 0.186 0.000 1.090 38 V CA -0.295 62.119 62.300 0.189 0.000 0.930 38 V CB 2.099 34.026 31.823 0.173 0.000 1.014 38 V HN 0.920 nan 8.190 nan 0.000 0.425 39 A N 3.632 126.548 122.820 0.160 0.000 2.498 39 A HA 0.662 4.981 4.320 -0.002 0.000 0.298 39 A C 0.149 177.876 177.584 0.239 0.000 1.075 39 A CA -0.401 51.702 52.037 0.110 0.000 0.714 39 A CB 1.626 20.623 19.000 -0.005 0.000 1.299 39 A HN 0.778 nan 8.150 nan 0.000 0.407 40 D N 0.365 120.875 120.400 0.182 0.000 2.144 40 D HA -0.014 4.625 4.640 -0.002 0.000 0.200 40 D C 0.387 176.910 176.300 0.372 0.000 0.978 40 D CA 1.913 56.062 54.000 0.248 0.000 0.833 40 D CB 0.129 41.043 40.800 0.190 0.000 0.961 40 D HN 0.683 nan 8.370 nan 0.000 0.470 41 K N -0.724 119.826 120.400 0.250 0.000 2.546 41 K HA 0.463 4.782 4.320 -0.002 0.000 0.264 41 K C -1.159 175.418 176.600 -0.039 0.000 0.937 41 K CA -0.863 55.505 56.287 0.135 0.000 0.833 41 K CB 1.872 34.416 32.500 0.073 0.000 1.378 41 K HN -0.291 nan 8.250 nan 0.000 0.432 42 Q N 0.996 120.666 119.800 -0.217 0.000 2.337 42 Q HA 0.252 4.591 4.340 -0.002 0.000 0.266 42 Q C -0.066 175.829 176.000 -0.175 0.000 1.023 42 Q CA -0.690 54.986 55.803 -0.211 0.000 0.829 42 Q CB 2.240 30.810 28.738 -0.280 0.000 1.306 42 Q HN 0.918 nan 8.270 nan 0.000 0.449 43 T N -1.668 112.813 114.554 -0.122 0.000 3.037 43 T HA 0.179 4.528 4.350 -0.002 0.000 0.251 43 T C 0.898 175.555 174.700 -0.072 0.000 1.079 43 T CA 0.183 62.230 62.100 -0.088 0.000 1.067 43 T CB 0.344 69.175 68.868 -0.062 0.000 0.948 43 T HN 0.403 nan 8.240 nan 0.000 0.496 44 M N 2.026 121.582 119.600 -0.074 0.000 3.114 44 M HA 0.416 4.895 4.480 -0.002 0.000 0.386 44 M C 0.562 176.842 176.300 -0.033 0.000 1.417 44 M CA -0.749 54.531 55.300 -0.034 0.000 0.785 44 M CB 0.547 33.138 32.600 -0.016 0.000 1.413 44 M HN 0.282 nan 8.290 nan 0.000 0.498 45 G N 0.663 109.420 108.800 -0.070 0.000 2.507 45 G HA2 0.496 4.455 3.960 -0.002 0.000 0.271 45 G HA3 0.496 4.455 3.960 -0.002 0.000 0.271 45 G C -0.652 174.277 174.900 0.048 0.000 1.189 45 G CA 0.127 45.164 45.100 -0.104 0.000 0.859 45 G HN 0.670 nan 8.290 nan 0.000 0.542 46 H N -2.109 116.973 119.070 0.020 0.000 3.017 46 H HA 0.720 5.275 4.556 -0.001 0.000 0.346 46 H C 0.171 175.516 175.328 0.029 0.000 1.286 46 H CA -0.515 55.581 56.048 0.080 0.000 1.120 46 H CB 0.924 30.700 29.762 0.024 0.000 1.860 46 H HN 0.781 nan 8.280 nan 0.000 0.542 47 G N -0.266 108.747 108.800 0.355 0.000 2.557 47 G HA2 0.231 4.190 3.960 -0.002 0.000 0.302 47 G HA3 0.231 4.190 3.960 -0.002 0.000 0.302 47 G C 0.570 175.574 174.900 0.174 0.000 1.311 47 G CA -0.738 44.477 45.100 0.192 0.000 1.030 47 G HN 0.821 nan 8.290 nan 0.000 0.509 48 R N -1.080 119.445 120.500 0.042 0.000 2.133 48 R HA -0.057 4.282 4.340 -0.002 0.000 0.247 48 R C 1.453 177.741 176.300 -0.021 0.000 1.151 48 R CA 1.281 57.374 56.100 -0.011 0.000 0.971 48 R CB -0.321 29.918 30.300 -0.102 0.000 0.866 48 R HN 0.400 nan 8.270 nan 0.000 0.447 49 L N 1.213 122.430 121.223 -0.009 0.000 2.728 49 L HA 0.154 4.493 4.340 -0.002 0.000 0.235 49 L C -0.166 176.676 176.870 -0.047 0.000 1.197 49 L CA -0.184 54.634 54.840 -0.037 0.000 0.992 49 L CB 0.007 42.046 42.059 -0.034 0.000 1.263 49 L HN 0.304 nan 8.230 nan 0.000 0.484 50 N N 0.348 119.007 118.700 -0.069 0.000 2.828 50 N HA -0.188 4.551 4.740 -0.002 0.000 0.248 50 N C 0.224 175.665 175.510 -0.116 0.000 1.044 50 N CA 0.905 53.816 53.050 -0.232 0.000 0.851 50 N CB -0.768 37.578 38.487 -0.236 0.000 1.136 50 N HN 0.440 nan 8.380 nan 0.000 0.572 51 R N 1.483 121.993 120.500 0.018 0.000 2.404 51 R HA 0.259 4.598 4.340 -0.002 0.000 0.291 51 R C 0.718 177.096 176.300 0.131 0.000 1.025 51 R CA -0.594 55.535 56.100 0.049 0.000 0.991 51 R CB 1.298 31.626 30.300 0.047 0.000 1.053 51 R HN 0.099 nan 8.270 nan 0.000 0.479 52 K N 2.399 122.852 120.400 0.088 0.000 2.550 52 K HA -0.130 4.189 4.320 -0.002 0.000 0.280 52 K C -0.926 175.756 176.600 0.136 0.000 0.987 52 K CA 0.479 56.831 56.287 0.107 0.000 1.048 52 K CB 0.523 33.039 32.500 0.028 0.000 0.879 52 K HN 0.539 nan 8.250 nan 0.000 0.491 53 W N 5.901 127.169 121.300 -0.054 0.000 2.417 53 W HA 0.178 4.837 4.660 -0.002 0.000 0.315 53 W C -0.911 175.484 176.519 -0.207 0.000 1.045 53 W CA -0.707 56.572 57.345 -0.110 0.000 1.221 53 W CB 1.168 30.554 29.460 -0.123 0.000 1.309 53 W HN 0.589 nan 8.180 nan 0.000 0.453 54 E N 3.279 123.180 120.200 -0.498 0.000 2.299 54 E HA 0.074 4.423 4.350 -0.002 0.000 0.272 54 E C -0.265 176.014 176.600 -0.536 0.000 1.043 54 E CA 0.308 56.469 56.400 -0.398 0.000 0.895 54 E CB 1.023 30.519 29.700 -0.340 0.000 1.011 54 E HN 0.228 nan 8.360 nan 0.000 0.432 55 S N 4.884 120.257 115.700 -0.545 0.000 2.139 55 S HA 0.243 4.712 4.470 -0.002 0.000 0.183 55 S C -2.213 172.081 174.600 -0.511 0.000 1.473 55 S CA -1.037 56.459 58.200 -1.174 0.000 1.263 55 S CB 0.691 63.099 63.200 -1.320 0.000 1.170 55 S HN 0.370 nan 8.310 nan 0.000 0.430 56 P HA 0.166 nan 4.420 nan 0.000 0.276 56 P C -0.153 177.364 177.300 0.363 0.000 1.261 56 P CA -0.445 62.728 63.100 0.122 0.000 0.800 56 P CB 0.708 32.458 31.700 0.083 0.000 1.066 57 E N -0.502 119.839 120.200 0.235 0.000 2.452 57 E HA 0.184 4.533 4.350 -0.002 0.000 0.261 57 E C 0.949 177.667 176.600 0.197 0.000 0.987 57 E CA 1.066 57.600 56.400 0.224 0.000 0.926 57 E CB -0.570 29.207 29.700 0.128 0.000 0.934 57 E HN 0.778 nan 8.360 nan 0.000 0.452 58 G N 2.471 111.352 108.800 0.136 0.000 2.253 58 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.209 58 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.209 58 G C 0.349 175.202 174.900 -0.078 0.000 0.997 58 G CA -0.174 44.951 45.100 0.041 0.000 0.640 58 G HN 0.886 nan 8.290 nan 0.000 0.496 59 G N -0.637 108.066 108.800 -0.161 0.000 2.511 59 G HA2 0.685 4.644 3.960 -0.002 0.000 0.316 59 G HA3 0.685 4.644 3.960 -0.002 0.000 0.316 59 G C -0.809 173.305 174.900 -1.310 0.000 1.210 59 G CA -0.585 44.013 45.100 -0.836 0.000 0.969 59 G HN 0.892 nan 8.290 nan 0.000 0.492 60 L N 0.482 120.925 121.223 -1.300 0.000 2.277 60 L HA 0.574 4.913 4.340 -0.002 0.000 0.284 60 L C -1.390 175.077 176.870 -0.671 0.000 1.028 60 L CA -1.140 53.250 54.840 -0.751 0.000 0.835 60 L CB 0.250 42.114 42.059 -0.325 0.000 1.215 60 L HN 0.506 nan 8.230 nan 0.000 0.425 61 W N 7.690 129.030 121.300 0.067 0.000 2.336 61 W HA 0.611 5.270 4.660 -0.001 0.000 0.315 61 W C -0.854 175.672 176.519 0.011 0.000 1.016 61 W CA -0.971 56.384 57.345 0.017 0.000 1.318 61 W CB 0.841 30.309 29.460 0.013 0.000 1.247 61 W HN 0.366 nan 8.180 nan 0.000 0.414 62 L N 0.478 121.799 121.223 0.163 0.000 2.403 62 L HA 0.946 5.285 4.340 -0.002 0.000 0.253 62 L C -0.357 176.533 176.870 0.034 0.000 1.045 62 L CA -1.158 53.750 54.840 0.114 0.000 0.845 62 L CB 1.909 44.063 42.059 0.160 0.000 1.447 62 L HN 0.024 nan 8.230 nan 0.000 0.411 63 S N 0.554 116.271 115.700 0.029 0.000 2.549 63 S HA 0.850 5.319 4.470 -0.002 0.000 0.280 63 S C -0.866 173.727 174.600 -0.012 0.000 1.109 63 S CA -0.410 57.779 58.200 -0.019 0.000 0.905 63 S CB 1.540 64.726 63.200 -0.023 0.000 1.081 63 S HN 0.579 nan 8.310 nan 0.000 0.477 64 I N 1.847 122.378 120.570 -0.064 0.000 2.498 64 I HA 0.416 4.585 4.170 -0.002 0.000 0.290 64 I C -0.817 175.229 176.117 -0.118 0.000 1.032 64 I CA -1.043 60.203 61.300 -0.089 0.000 1.073 64 I CB 1.949 39.863 38.000 -0.144 0.000 1.251 64 I HN 0.256 nan 8.210 nan 0.000 0.426 65 V N 7.227 127.078 119.914 -0.105 0.000 2.432 65 V HA 0.406 4.526 4.120 -0.002 0.000 0.271 65 V C 0.051 176.052 176.094 -0.156 0.000 1.046 65 V CA -0.165 62.066 62.300 -0.115 0.000 0.945 65 V CB 0.959 32.722 31.823 -0.100 0.000 0.992 65 V HN 0.449 nan 8.190 nan 0.000 0.471 66 L N 3.906 125.037 121.223 -0.153 0.000 2.388 66 L HA 0.628 4.967 4.340 -0.002 0.000 0.264 66 L C -0.007 176.849 176.870 -0.023 0.000 0.998 66 L CA -0.352 54.391 54.840 -0.160 0.000 0.817 66 L CB 2.486 44.358 42.059 -0.310 0.000 1.338 66 L HN 0.499 nan 8.230 nan 0.000 0.414 67 S N 1.334 117.080 115.700 0.076 0.000 2.359 67 S HA 0.294 4.763 4.470 -0.002 0.000 0.148 67 S C -2.550 172.155 174.600 0.174 0.000 1.610 67 S CA -0.816 57.443 58.200 0.099 0.000 1.274 67 S CB 0.653 63.894 63.200 0.069 0.000 1.380 67 S HN 0.347 nan 8.310 nan 0.000 0.380 68 P HA 0.067 nan 4.420 nan 0.000 0.261 68 P C -0.272 177.111 177.300 0.139 0.000 1.203 68 P CA -0.123 63.140 63.100 0.272 0.000 0.767 68 P CB 0.326 32.263 31.700 0.395 0.000 0.785 69 K N 3.543 123.989 120.400 0.077 0.000 2.758 69 K HA 0.215 4.534 4.320 -0.002 0.000 0.250 69 K C 0.138 176.731 176.600 -0.012 0.000 1.268 69 K CA -0.228 56.078 56.287 0.031 0.000 1.228 69 K CB -0.388 32.122 32.500 0.017 0.000 1.715 69 K HN 0.295 nan 8.250 nan 0.000 0.334 70 V N -1.836 118.075 119.914 -0.004 0.000 3.074 70 V HA 0.651 4.770 4.120 -0.002 0.000 0.314 70 V C -2.605 173.471 176.094 -0.029 0.000 1.117 70 V CA -2.853 59.407 62.300 -0.067 0.000 1.014 70 V CB 1.527 33.252 31.823 -0.164 0.000 1.057 70 V HN 0.102 nan 8.190 nan 0.000 0.438 71 P HA 0.089 nan 4.420 nan 0.000 0.265 71 P C 0.497 177.805 177.300 0.012 0.000 1.187 71 P CA 0.322 63.409 63.100 -0.021 0.000 0.766 71 P CB 0.501 32.177 31.700 -0.040 0.000 0.820 72 Q N 4.466 124.284 119.800 0.031 0.000 2.173 72 Q HA -0.274 4.065 4.340 -0.002 0.000 0.208 72 Q C 1.815 177.858 176.000 0.071 0.000 0.989 72 Q CA 2.353 58.187 55.803 0.052 0.000 0.872 72 Q CB -0.467 28.302 28.738 0.051 0.000 0.909 72 Q HN 0.529 nan 8.270 nan 0.000 0.420 73 K N -0.847 119.594 120.400 0.067 0.000 2.152 73 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 73 K C 0.947 177.586 176.600 0.066 0.000 1.048 73 K CA 1.722 58.064 56.287 0.093 0.000 0.933 73 K CB -0.196 32.339 32.500 0.059 0.000 0.721 73 K HN 0.197 nan 8.250 nan 0.000 0.447 74 D N 0.917 121.342 120.400 0.042 0.000 2.249 74 D HA -0.049 4.590 4.640 -0.002 0.000 0.205 74 D C 1.915 178.360 176.300 0.242 0.000 0.962 74 D CA 0.352 54.410 54.000 0.095 0.000 0.860 74 D CB -0.101 40.683 40.800 -0.026 0.000 0.955 74 D HN 0.075 nan 8.370 nan 0.000 0.505 75 L N 1.141 122.471 121.223 0.179 0.000 2.103 75 L HA -0.168 4.171 4.340 -0.002 0.000 0.215 75 L C -0.767 176.140 176.870 0.062 0.000 1.080 75 L CA 1.910 56.844 54.840 0.156 0.000 0.764 75 L CB -1.439 40.675 42.059 0.092 0.000 0.890 75 L HN 0.048 nan 8.230 nan 0.000 0.435 76 P HA -0.140 nan 4.420 nan 0.000 0.228 76 P C 0.990 178.176 177.300 -0.190 0.000 1.151 76 P CA 1.172 64.220 63.100 -0.088 0.000 0.770 76 P CB -0.007 31.698 31.700 0.009 0.000 0.786 77 K N -0.826 119.571 120.400 -0.004 0.000 2.487 77 K HA 0.082 4.401 4.320 -0.002 0.000 0.192 77 K C 1.416 177.884 176.600 -0.219 0.000 1.027 77 K CA 0.046 56.362 56.287 0.048 0.000 1.054 77 K CB -0.169 32.559 32.500 0.379 0.000 0.824 77 K HN 0.103 nan 8.250 nan 0.000 0.510 78 I N 0.615 120.970 120.570 -0.357 0.000 2.286 78 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 78 I C 2.250 178.146 176.117 -0.369 0.000 1.115 78 I CA 1.146 62.200 61.300 -0.410 0.000 1.392 78 I CB -0.919 36.895 38.000 -0.311 0.000 1.065 78 I HN 0.021 nan 8.210 nan 0.000 0.418 79 V N 1.175 120.788 119.914 -0.502 0.000 2.380 79 V HA -0.308 3.811 4.120 -0.002 0.000 0.251 79 V C 2.444 178.335 176.094 -0.339 0.000 1.063 79 V CA 1.933 63.948 62.300 -0.475 0.000 1.055 79 V CB -0.521 30.904 31.823 -0.664 0.000 0.657 79 V HN 0.184 nan 8.190 nan 0.000 0.455 80 F N -0.065 119.802 119.950 -0.139 0.000 2.293 80 F HA -0.030 4.495 4.527 -0.002 0.000 0.300 80 F C 2.111 177.863 175.800 -0.080 0.000 1.086 80 F CA 1.249 59.204 58.000 -0.075 0.000 1.375 80 F CB -0.869 38.113 39.000 -0.031 0.000 1.045 80 F HN 0.146 nan 8.300 nan 0.000 0.516 81 L N -0.485 120.745 121.223 0.012 0.000 2.046 81 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 81 L C 2.778 179.629 176.870 -0.032 0.000 1.077 81 L CA 1.454 56.274 54.840 -0.033 0.000 0.747 81 L CB -1.463 40.514 42.059 -0.137 0.000 0.896 81 L HN 0.260 nan 8.230 nan 0.000 0.432 82 G N -0.401 108.357 108.800 -0.071 0.000 2.421 82 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 82 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 82 G C 1.782 176.667 174.900 -0.025 0.000 1.171 82 G CA 0.802 45.861 45.100 -0.069 0.000 0.775 82 G HN 0.458 nan 8.290 nan 0.000 0.543 83 A N 0.060 122.886 122.820 0.011 0.000 1.902 83 A HA 0.089 4.408 4.320 -0.002 0.000 0.217 83 A C 2.594 180.211 177.584 0.055 0.000 1.181 83 A CA 1.831 53.897 52.037 0.049 0.000 0.623 83 A CB -0.611 18.454 19.000 0.107 0.000 0.818 83 A HN 0.258 nan 8.150 nan 0.000 0.443 84 V N -0.118 119.836 119.914 0.067 0.000 2.427 84 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 84 V C 2.799 178.911 176.094 0.031 0.000 1.051 84 V CA 1.813 64.145 62.300 0.054 0.000 1.048 84 V CB -1.370 30.490 31.823 0.062 0.000 0.666 84 V HN 0.611 nan 8.190 nan 0.000 0.456 85 G N -0.174 108.635 108.800 0.015 0.000 2.418 85 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 85 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 85 G C 1.673 176.571 174.900 -0.003 0.000 1.158 85 G CA 1.241 46.340 45.100 -0.001 0.000 0.771 85 G HN 0.380 nan 8.290 nan 0.000 0.545 86 V N 0.450 120.361 119.914 -0.004 0.000 2.343 86 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 86 V C 3.030 179.133 176.094 0.014 0.000 1.051 86 V CA 1.444 63.741 62.300 -0.005 0.000 1.036 86 V CB -0.344 31.478 31.823 -0.001 0.000 0.654 86 V HN 0.246 nan 8.190 nan 0.000 0.451 87 V N -0.010 119.919 119.914 0.025 0.000 2.332 87 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 87 V C 2.407 178.523 176.094 0.037 0.000 1.055 87 V CA 2.151 64.470 62.300 0.032 0.000 1.038 87 V CB -0.657 31.187 31.823 0.035 0.000 0.651 87 V HN 0.645 nan 8.190 nan 0.000 0.450 88 E N -0.420 119.801 120.200 0.035 0.000 2.072 88 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 88 E C 2.299 178.937 176.600 0.063 0.000 0.985 88 E CA 1.702 58.126 56.400 0.040 0.000 0.801 88 E CB -0.285 29.434 29.700 0.030 0.000 0.750 88 E HN 0.540 nan 8.360 nan 0.000 0.452 89 T N 1.529 116.123 114.554 0.066 0.000 2.777 89 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 89 T C 1.938 176.754 174.700 0.193 0.000 1.040 89 T CA 0.672 62.846 62.100 0.124 0.000 1.141 89 T CB -0.143 68.759 68.868 0.056 0.000 0.868 89 T HN 0.073 nan 8.240 nan 0.000 0.444 90 L N 0.751 122.032 121.223 0.096 0.000 2.042 90 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 90 L C 2.692 179.651 176.870 0.149 0.000 1.076 90 L CA 1.453 56.351 54.840 0.097 0.000 0.749 90 L CB -0.463 41.620 42.059 0.040 0.000 0.893 90 L HN 0.231 nan 8.230 nan 0.000 0.432 91 K N 0.485 120.949 120.400 0.105 0.000 2.097 91 K HA -0.216 4.103 4.320 -0.002 0.000 0.206 91 K C 1.874 178.525 176.600 0.085 0.000 1.049 91 K CA 1.494 57.828 56.287 0.079 0.000 0.933 91 K CB 0.024 32.553 32.500 0.048 0.000 0.717 91 K HN 0.333 nan 8.250 nan 0.000 0.442 92 E N -0.716 119.550 120.200 0.110 0.000 2.209 92 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 92 E C 0.920 177.469 176.600 -0.086 0.000 0.993 92 E CA 0.982 57.392 56.400 0.016 0.000 0.819 92 E CB -0.004 29.712 29.700 0.027 0.000 0.745 92 E HN 0.299 nan 8.360 nan 0.000 0.477 93 F N -0.042 119.906 119.950 -0.004 0.000 2.641 93 F HA 0.182 4.708 4.527 -0.002 0.000 0.302 93 F C 0.514 176.313 175.800 -0.002 0.000 1.098 93 F CA -0.080 57.918 58.000 -0.003 0.000 1.318 93 F CB 0.461 39.459 39.000 -0.004 0.000 1.035 93 F HN -0.276 nan 8.300 nan 0.000 0.551 94 S N 0.785 116.556 115.700 0.119 0.000 3.748 94 S HA -0.192 4.277 4.470 -0.002 0.000 0.329 94 S C -0.058 174.588 174.600 0.077 0.000 1.104 94 S CA 0.222 58.465 58.200 0.072 0.000 0.954 94 S CB -2.164 61.064 63.200 0.046 0.000 0.910 94 S HN 0.327 nan 8.310 nan 0.000 0.494 95 I N 1.284 121.908 120.570 0.089 0.000 2.433 95 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 95 I C -0.116 176.026 176.117 0.043 0.000 1.001 95 I CA -0.593 60.743 61.300 0.061 0.000 1.119 95 I CB 1.505 39.540 38.000 0.058 0.000 1.289 95 I HN 0.017 nan 8.210 nan 0.000 0.438 96 D N 6.058 126.473 120.400 0.025 0.000 2.456 96 D HA 0.278 4.917 4.640 -0.002 0.000 0.219 96 D C 0.000 176.300 176.300 -0.001 0.000 1.126 96 D CA -0.027 53.980 54.000 0.012 0.000 0.890 96 D CB 1.161 41.964 40.800 0.003 0.000 1.025 96 D HN 0.698 nan 8.370 nan 0.000 0.511 97 G N 3.076 111.880 108.800 0.006 0.000 2.389 97 G HA2 0.562 4.521 3.960 -0.002 0.000 0.317 97 G HA3 0.562 4.521 3.960 -0.002 0.000 0.317 97 G C -0.249 174.646 174.900 -0.009 0.000 1.137 97 G CA -0.662 44.438 45.100 -0.001 0.000 0.870 97 G HN 0.419 nan 8.290 nan 0.000 0.496 98 R N 0.893 121.376 120.500 -0.028 0.000 2.686 98 R HA 0.375 4.714 4.340 -0.002 0.000 0.286 98 R C -0.577 175.731 176.300 0.014 0.000 0.969 98 R CA -0.866 55.217 56.100 -0.027 0.000 0.898 98 R CB 2.554 32.794 30.300 -0.100 0.000 1.183 98 R HN 0.414 nan 8.270 nan 0.000 0.456 99 I N 2.442 123.050 120.570 0.062 0.000 2.416 99 I HA 0.116 4.285 4.170 -0.002 0.000 0.288 99 I C 0.421 176.653 176.117 0.192 0.000 1.051 99 I CA -0.045 61.329 61.300 0.123 0.000 1.375 99 I CB 0.730 38.819 38.000 0.148 0.000 1.407 99 I HN 0.318 nan 8.210 nan 0.000 0.516 100 K N 7.550 128.086 120.400 0.227 0.000 2.264 100 K HA 0.106 4.425 4.320 -0.002 0.000 0.277 100 K C -0.614 176.168 176.600 0.303 0.000 1.067 100 K CA -0.644 55.849 56.287 0.343 0.000 0.900 100 K CB 0.648 33.367 32.500 0.365 0.000 1.124 100 K HN 0.531 nan 8.250 nan 0.000 0.469 101 W N 8.143 129.548 121.300 0.174 0.000 2.391 101 W HA -0.037 4.622 4.660 -0.001 0.000 0.339 101 W C -1.775 174.813 176.519 0.116 0.000 1.252 101 W CA -0.850 56.604 57.345 0.181 0.000 1.304 101 W CB 0.871 30.425 29.460 0.157 0.000 1.179 101 W HN 0.560 nan 8.180 nan 0.000 0.567 102 P HA -0.002 nan 4.420 nan 0.000 0.277 102 P C 0.187 177.394 177.300 -0.156 0.000 1.260 102 P CA 0.824 63.476 63.100 -0.747 0.000 0.878 102 P CB 0.581 31.453 31.700 -1.381 0.000 1.319 103 N N -0.993 117.630 118.700 -0.128 0.000 2.143 103 N HA 0.060 4.799 4.740 -0.002 0.000 0.222 103 N C -0.514 175.003 175.510 0.012 0.000 1.264 103 N CA -0.075 52.947 53.050 -0.046 0.000 0.897 103 N CB 0.199 38.640 38.487 -0.078 0.000 1.092 103 N HN -0.103 nan 8.380 nan 0.000 0.516 104 D N 1.001 121.435 120.400 0.057 0.000 2.229 104 D HA 0.360 4.999 4.640 -0.002 0.000 0.249 104 D C -0.404 175.968 176.300 0.119 0.000 1.027 104 D CA -0.349 53.715 54.000 0.107 0.000 0.923 104 D CB 3.076 43.962 40.800 0.143 0.000 1.174 104 D HN -0.196 nan 8.370 nan 0.000 0.443 105 V N 2.282 122.266 119.914 0.118 0.000 2.444 105 V HA 0.385 4.504 4.120 -0.002 0.000 0.294 105 V C 0.056 176.201 176.094 0.085 0.000 1.022 105 V CA -0.683 61.671 62.300 0.090 0.000 0.850 105 V CB 1.432 33.297 31.823 0.070 0.000 0.992 105 V HN 0.292 nan 8.190 nan 0.000 0.426 106 L N 4.728 125.979 121.223 0.046 0.000 2.319 106 L HA 0.796 5.135 4.340 -0.002 0.000 0.267 106 L C -0.851 176.000 176.870 -0.032 0.000 1.011 106 L CA -1.087 53.762 54.840 0.015 0.000 0.818 106 L CB 2.277 44.321 42.059 -0.025 0.000 1.316 106 L HN 0.302 nan 8.230 nan 0.000 0.432 107 V N 1.559 121.462 119.914 -0.019 0.000 2.447 107 V HA 0.300 4.419 4.120 -0.002 0.000 0.292 107 V C -0.257 175.828 176.094 -0.015 0.000 1.021 107 V CA -0.681 61.606 62.300 -0.023 0.000 0.850 107 V CB 1.225 33.051 31.823 0.006 0.000 1.005 107 V HN 0.886 nan 8.190 nan 0.000 0.426 108 N N 4.364 123.037 118.700 -0.045 0.000 2.735 108 N HA -0.258 4.481 4.740 -0.002 0.000 0.248 108 N C 0.141 175.727 175.510 0.126 0.000 1.083 108 N CA 1.206 54.272 53.050 0.027 0.000 0.703 108 N CB -1.133 37.385 38.487 0.051 0.000 1.005 108 N HN 0.968 nan 8.380 nan 0.000 0.550 109 Y N -3.051 117.228 120.300 -0.035 0.000 4.841 109 Y HA -0.302 4.247 4.550 -0.001 0.000 0.242 109 Y C 0.490 176.404 175.900 0.024 0.000 1.002 109 Y CA 1.324 59.402 58.100 -0.036 0.000 2.011 109 Y CB -1.377 37.034 38.460 -0.081 0.000 1.554 109 Y HN 0.227 nan 8.280 nan 0.000 0.618 110 K N 1.208 121.678 120.400 0.117 0.000 2.235 110 K HA 0.317 4.636 4.320 -0.002 0.000 0.266 110 K C 0.118 176.767 176.600 0.083 0.000 0.980 110 K CA -1.037 55.308 56.287 0.097 0.000 0.849 110 K CB 1.594 34.134 32.500 0.067 0.000 1.098 110 K HN 0.010 nan 8.250 nan 0.000 0.445 111 K N 3.948 124.405 120.400 0.095 0.000 2.412 111 K HA 0.027 4.346 4.320 -0.002 0.000 0.284 111 K C 0.375 177.035 176.600 0.100 0.000 1.046 111 K CA 0.209 56.562 56.287 0.111 0.000 0.999 111 K CB 0.368 32.942 32.500 0.123 0.000 0.941 111 K HN 0.647 nan 8.250 nan 0.000 0.474 112 I N 2.659 123.299 120.570 0.117 0.000 4.187 112 I HA 0.198 4.367 4.170 -0.002 0.000 0.326 112 I C -0.382 175.845 176.117 0.183 0.000 1.302 112 I CA 0.045 61.412 61.300 0.111 0.000 1.196 112 I CB 0.631 38.668 38.000 0.062 0.000 1.095 112 I HN 0.684 nan 8.210 nan 0.000 0.411 113 A N -0.369 122.593 122.820 0.238 0.000 2.604 113 A HA 0.721 5.040 4.320 -0.002 0.000 0.295 113 A C -0.756 177.007 177.584 0.298 0.000 1.067 113 A CA -0.145 52.065 52.037 0.289 0.000 0.683 113 A CB 0.981 20.059 19.000 0.131 0.000 1.281 113 A HN 0.164 nan 8.150 nan 0.000 0.407 114 G N -0.391 108.510 108.800 0.170 0.000 2.571 114 G HA2 0.637 4.596 3.960 -0.002 0.000 0.304 114 G HA3 0.637 4.596 3.960 -0.002 0.000 0.304 114 G C -1.495 173.244 174.900 -0.267 0.000 1.314 114 G CA -0.569 44.478 45.100 -0.089 0.000 0.975 114 G HN 1.172 nan 8.290 nan 0.000 0.485 115 V N 1.603 121.405 119.914 -0.187 0.000 2.540 115 V HA 0.584 4.703 4.120 -0.002 0.000 0.302 115 V C -0.796 175.191 176.094 -0.178 0.000 1.035 115 V CA -0.777 61.414 62.300 -0.181 0.000 0.873 115 V CB 1.565 33.318 31.823 -0.117 0.000 0.992 115 V HN 0.679 nan 8.190 nan 0.000 0.428 116 L N 6.623 127.727 121.223 -0.197 0.000 2.372 116 L HA 0.701 5.040 4.340 -0.002 0.000 0.273 116 L C -0.771 176.027 176.870 -0.121 0.000 0.989 116 L CA -0.022 54.729 54.840 -0.147 0.000 0.841 116 L CB 1.676 43.613 42.059 -0.203 0.000 1.225 116 L HN 0.439 nan 8.230 nan 0.000 0.414 117 V N 4.837 124.703 119.914 -0.080 0.000 2.398 117 V HA 0.581 4.700 4.120 -0.002 0.000 0.286 117 V C -0.141 175.917 176.094 -0.061 0.000 1.026 117 V CA -0.524 61.713 62.300 -0.105 0.000 0.868 117 V CB 1.471 33.187 31.823 -0.178 0.000 0.982 117 V HN 0.777 nan 8.190 nan 0.000 0.443 118 E N 2.211 122.373 120.200 -0.064 0.000 2.369 118 E HA 0.743 5.092 4.350 -0.002 0.000 0.270 118 E C -0.322 176.253 176.600 -0.042 0.000 0.909 118 E CA -0.811 55.568 56.400 -0.035 0.000 0.775 118 E CB 2.684 32.372 29.700 -0.019 0.000 1.270 118 E HN 0.810 nan 8.360 nan 0.000 0.445 119 G N 1.339 110.124 108.800 -0.025 0.000 2.590 119 G HA2 0.520 4.479 3.960 -0.002 0.000 0.310 119 G HA3 0.520 4.479 3.960 -0.002 0.000 0.310 119 G C -1.289 173.604 174.900 -0.012 0.000 1.347 119 G CA -0.449 44.639 45.100 -0.022 0.000 0.963 119 G HN 0.259 nan 8.290 nan 0.000 0.494 120 K N 2.234 122.627 120.400 -0.013 0.000 2.507 120 K HA 0.603 4.922 4.320 -0.002 0.000 0.252 120 K C 0.799 177.399 176.600 0.001 0.000 0.943 120 K CA 0.416 56.699 56.287 -0.007 0.000 0.808 120 K CB 1.301 33.792 32.500 -0.015 0.000 1.142 120 K HN 1.382 nan 8.250 nan 0.000 0.426 121 G N 3.498 112.302 108.800 0.007 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 0.080 174.991 174.900 0.018 0.000 1.190 121 G CA 0.406 45.515 45.100 0.015 0.000 0.971 121 G HN 0.723 nan 8.290 nan 0.000 0.559 122 D N 1.235 121.650 120.400 0.026 0.000 2.388 122 D HA 0.318 4.957 4.640 -0.002 0.000 0.221 122 D C 0.913 177.230 176.300 0.028 0.000 1.133 122 D CA 0.632 54.650 54.000 0.029 0.000 0.831 122 D CB -0.021 40.801 40.800 0.036 0.000 0.962 122 D HN 0.666 nan 8.370 nan 0.000 0.502 123 K N -0.439 119.970 120.400 0.015 0.000 2.281 123 K HA 0.572 4.891 4.320 -0.002 0.000 0.242 123 K C -0.804 175.786 176.600 -0.017 0.000 0.971 123 K CA -0.789 55.498 56.287 0.000 0.000 0.834 123 K CB 1.997 34.488 32.500 -0.015 0.000 1.181 123 K HN -0.146 nan 8.250 nan 0.000 0.435 124 I N 1.974 122.524 120.570 -0.033 0.000 2.474 124 I HA 0.264 4.433 4.170 -0.002 0.000 0.294 124 I C -0.946 175.120 176.117 -0.085 0.000 1.005 124 I CA -1.445 59.822 61.300 -0.057 0.000 1.113 124 I CB 2.284 40.248 38.000 -0.060 0.000 1.289 124 I HN 0.351 nan 8.210 nan 0.000 0.436 125 V N 6.565 126.427 119.914 -0.086 0.000 2.357 125 V HA 0.269 4.388 4.120 -0.002 0.000 0.284 125 V C -0.346 175.679 176.094 -0.115 0.000 1.018 125 V CA -0.612 61.631 62.300 -0.095 0.000 0.841 125 V CB 1.628 33.406 31.823 -0.075 0.000 0.991 125 V HN 0.389 nan 8.190 nan 0.000 0.437 126 L N 5.986 127.128 121.223 -0.135 0.000 2.259 126 L HA 0.783 5.122 4.340 -0.002 0.000 0.288 126 L C 0.562 177.353 176.870 -0.133 0.000 1.051 126 L CA 0.289 55.038 54.840 -0.151 0.000 0.824 126 L CB 0.603 42.553 42.059 -0.182 0.000 1.206 126 L HN 0.632 nan 8.230 nan 0.000 0.429 127 G N 6.031 114.747 108.800 -0.141 0.000 2.367 127 G HA2 0.650 4.609 3.960 -0.002 0.000 0.314 127 G HA3 0.650 4.609 3.960 -0.002 0.000 0.314 127 G C -0.874 173.926 174.900 -0.167 0.000 1.130 127 G CA -0.473 44.538 45.100 -0.148 0.000 0.864 127 G HN 0.600 nan 8.290 nan 0.000 0.486 128 I N 1.025 121.515 120.570 -0.134 0.000 2.569 128 I HA 0.482 4.651 4.170 -0.002 0.000 0.290 128 I C 0.178 176.253 176.117 -0.070 0.000 1.088 128 I CA -0.898 60.326 61.300 -0.127 0.000 1.047 128 I CB 2.737 40.687 38.000 -0.083 0.000 1.237 128 I HN 0.605 nan 8.210 nan 0.000 0.421 129 G N 6.163 114.899 108.800 -0.106 0.000 2.605 129 G HA2 0.622 4.581 3.960 -0.002 0.000 0.304 129 G HA3 0.622 4.581 3.960 -0.002 0.000 0.304 129 G C -1.638 173.455 174.900 0.321 0.000 1.333 129 G CA -0.333 44.898 45.100 0.217 0.000 0.973 129 G HN 0.359 nan 8.290 nan 0.000 0.507 130 L N 2.387 123.685 121.223 0.126 0.000 2.349 130 L HA 0.524 4.863 4.340 -0.002 0.000 0.278 130 L C -0.808 176.006 176.870 -0.094 0.000 0.996 130 L CA -1.137 53.725 54.840 0.035 0.000 0.825 130 L CB 1.531 43.541 42.059 -0.080 0.000 1.243 130 L HN 0.332 nan 8.230 nan 0.000 0.412 131 N N 4.147 122.893 118.700 0.077 0.000 2.420 131 N HA 0.221 4.960 4.740 -0.002 0.000 0.262 131 N C 0.369 175.838 175.510 -0.068 0.000 1.144 131 N CA -0.044 53.030 53.050 0.041 0.000 0.952 131 N CB 1.858 40.416 38.487 0.119 0.000 1.081 131 N HN 0.556 nan 8.380 nan 0.000 0.480 132 V N 2.408 122.244 119.914 -0.131 0.000 3.405 132 V HA 0.107 4.226 4.120 -0.002 0.000 0.211 132 V C 1.219 177.269 176.094 -0.075 0.000 1.151 132 V CA 0.357 62.575 62.300 -0.137 0.000 1.323 132 V CB -0.026 31.677 31.823 -0.199 0.000 1.357 132 V HN 0.552 nan 8.190 nan 0.000 0.506 133 N N 1.170 119.834 118.700 -0.060 0.000 2.205 133 N HA 0.097 4.836 4.740 -0.002 0.000 0.201 133 N C 0.178 175.699 175.510 0.018 0.000 1.128 133 N CA -0.067 52.972 53.050 -0.018 0.000 0.867 133 N CB 0.019 38.495 38.487 -0.018 0.000 0.996 133 N HN 0.666 nan 8.380 nan 0.000 0.503 134 N N 1.542 120.270 118.700 0.046 0.000 2.424 134 N HA 0.017 4.756 4.740 -0.002 0.000 0.257 134 N C 0.103 175.660 175.510 0.078 0.000 1.250 134 N CA -0.205 52.907 53.050 0.103 0.000 0.946 134 N CB 1.236 39.865 38.487 0.236 0.000 1.175 134 N HN 0.072 nan 8.380 nan 0.000 0.477 135 K N -0.871 119.569 120.400 0.067 0.000 2.295 135 K HA 0.350 4.669 4.320 -0.002 0.000 0.270 135 K C 0.090 176.707 176.600 0.028 0.000 1.011 135 K CA -0.821 55.487 56.287 0.034 0.000 0.953 135 K CB 0.733 33.245 32.500 0.020 0.000 0.956 135 K HN 0.486 nan 8.250 nan 0.000 0.477 136 V N -1.454 118.461 119.914 0.002 0.000 3.001 136 V HA 0.528 4.647 4.120 -0.002 0.000 0.314 136 V C -2.629 173.431 176.094 -0.057 0.000 1.099 136 V CA -2.527 59.755 62.300 -0.030 0.000 0.989 136 V CB 0.910 32.723 31.823 -0.016 0.000 1.040 136 V HN 0.764 nan 8.190 nan 0.000 0.434 137 P HA 0.276 nan 4.420 nan 0.000 0.270 137 P C -0.658 176.606 177.300 -0.061 0.000 1.223 137 P CA -0.131 62.911 63.100 -0.096 0.000 0.785 137 P CB 0.092 31.702 31.700 -0.149 0.000 0.923 138 N N 0.682 119.355 118.700 -0.045 0.000 2.356 138 N HA 0.276 5.015 4.740 -0.002 0.000 0.252 138 N C 1.498 176.996 175.510 -0.020 0.000 1.241 138 N CA 1.740 54.775 53.050 -0.026 0.000 0.861 138 N CB -0.230 38.244 38.487 -0.021 0.000 1.075 138 N HN 0.745 nan 8.380 nan 0.000 0.461 139 G N -0.682 108.115 108.800 -0.005 0.000 2.253 139 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.251 139 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.251 139 G C 0.358 175.268 174.900 0.017 0.000 0.998 139 G CA 0.370 45.477 45.100 0.011 0.000 0.621 139 G HN 0.912 nan 8.290 nan 0.000 0.524 140 A N -1.101 121.716 122.820 -0.005 0.000 2.274 140 A HA 0.944 5.263 4.320 -0.002 0.000 0.297 140 A C 0.472 178.062 177.584 0.010 0.000 1.191 140 A CA 1.022 53.056 52.037 -0.004 0.000 0.889 140 A CB 1.275 20.244 19.000 -0.052 0.000 1.294 140 A HN 1.426 nan 8.150 nan 0.000 0.506 141 T N -1.858 112.708 114.554 0.019 0.000 2.731 141 T HA 0.657 5.006 4.350 -0.002 0.000 0.300 141 T C -0.800 173.916 174.700 0.027 0.000 1.283 141 T CA 0.219 62.332 62.100 0.022 0.000 1.005 141 T CB 1.140 70.024 68.868 0.028 0.000 1.420 141 T HN 1.908 nan 8.240 nan 0.000 0.503 142 S N 0.427 116.138 115.700 0.019 0.000 2.638 142 S HA 0.470 4.939 4.470 -0.002 0.000 0.274 142 S C 1.109 175.703 174.600 -0.009 0.000 1.157 142 S CA -0.890 57.315 58.200 0.009 0.000 0.826 142 S CB 1.110 64.316 63.200 0.011 0.000 1.139 142 S HN 0.726 nan 8.310 nan 0.000 0.474 143 M N 1.056 120.633 119.600 -0.039 0.000 2.159 143 M HA -0.048 4.431 4.480 -0.002 0.000 0.263 143 M C 2.255 178.540 176.300 -0.026 0.000 1.063 143 M CA 1.643 56.909 55.300 -0.056 0.000 1.110 143 M CB -0.509 32.005 32.600 -0.142 0.000 1.374 143 M HN 0.860 nan 8.290 nan 0.000 0.411 144 K N 1.163 121.549 120.400 -0.023 0.000 2.057 144 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 144 K C 1.767 178.371 176.600 0.006 0.000 1.050 144 K CA 1.183 57.468 56.287 -0.005 0.000 0.935 144 K CB -0.081 32.417 32.500 -0.004 0.000 0.715 144 K HN 0.286 nan 8.250 nan 0.000 0.439 145 L N 0.933 122.160 121.223 0.006 0.000 2.141 145 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 145 L C 2.355 179.233 176.870 0.014 0.000 1.094 145 L CA 0.917 55.764 54.840 0.011 0.000 0.763 145 L CB -0.246 41.820 42.059 0.012 0.000 0.908 145 L HN 0.209 nan 8.230 nan 0.000 0.437 146 E N 0.015 120.224 120.200 0.014 0.000 2.158 146 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 146 E C 2.143 178.758 176.600 0.025 0.000 0.982 146 E CA 0.993 57.404 56.400 0.019 0.000 0.823 146 E CB 0.091 29.802 29.700 0.019 0.000 0.766 146 E HN 0.496 nan 8.360 nan 0.000 0.468 147 L N -0.643 120.597 121.223 0.028 0.000 2.585 147 L HA 0.238 4.577 4.340 -0.002 0.000 0.226 147 L C 1.114 178.002 176.870 0.030 0.000 1.113 147 L CA 0.293 55.155 54.840 0.037 0.000 0.876 147 L CB 0.104 42.196 42.059 0.056 0.000 1.072 147 L HN 0.142 nan 8.230 nan 0.000 0.468 148 G N 1.447 110.261 108.800 0.023 0.000 2.221 148 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.265 148 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.265 148 G C 0.122 175.034 174.900 0.020 0.000 1.041 148 G CA 0.510 45.622 45.100 0.019 0.000 0.807 148 G HN 0.544 nan 8.290 nan 0.000 0.502 149 S N -2.250 113.463 115.700 0.022 0.000 2.597 149 S HA 0.554 5.023 4.470 -0.002 0.000 0.274 149 S C -0.768 173.845 174.600 0.022 0.000 1.132 149 S CA -0.350 57.863 58.200 0.023 0.000 0.835 149 S CB 1.719 64.936 63.200 0.028 0.000 1.092 149 S HN 0.796 nan 8.310 nan 0.000 0.457 150 E N 0.448 120.659 120.200 0.019 0.000 2.414 150 E HA 0.427 4.776 4.350 -0.002 0.000 0.263 150 E C -0.946 175.668 176.600 0.024 0.000 1.000 150 E CA -0.016 56.392 56.400 0.015 0.000 0.914 150 E CB 0.612 30.321 29.700 0.014 0.000 0.948 150 E HN 0.561 nan 8.360 nan 0.000 0.444 151 V N 7.140 127.059 119.914 0.009 0.000 2.459 151 V HA 0.320 4.439 4.120 -0.002 0.000 0.295 151 V C -2.198 173.904 176.094 0.013 0.000 1.029 151 V CA -2.101 60.212 62.300 0.022 0.000 0.874 151 V CB 1.722 33.515 31.823 -0.050 0.000 0.985 151 V HN 0.765 nan 8.190 nan 0.000 0.438 152 P HA 0.035 nan 4.420 nan 0.000 0.259 152 P C 0.669 177.984 177.300 0.024 0.000 1.211 152 P CA -0.013 63.117 63.100 0.050 0.000 0.810 152 P CB 0.512 32.266 31.700 0.089 0.000 0.815 153 L N 5.412 126.624 121.223 -0.017 0.000 2.013 153 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 153 L C 1.781 178.653 176.870 0.004 0.000 1.073 153 L CA 1.944 56.757 54.840 -0.044 0.000 0.753 153 L CB -1.243 40.776 42.059 -0.066 0.000 0.890 153 L HN 0.270 nan 8.230 nan 0.000 0.432 154 L N -1.401 119.829 121.223 0.012 0.000 2.201 154 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 154 L C 2.371 179.328 176.870 0.146 0.000 1.105 154 L CA 1.764 56.636 54.840 0.054 0.000 0.775 154 L CB -0.678 41.376 42.059 -0.009 0.000 0.913 154 L HN 0.263 nan 8.230 nan 0.000 0.440 155 S N -1.320 114.461 115.700 0.134 0.000 2.402 155 S HA -0.103 4.366 4.470 -0.002 0.000 0.229 155 S C 1.919 176.673 174.600 0.257 0.000 1.021 155 S CA 1.246 59.568 58.200 0.203 0.000 0.974 155 S CB -0.280 63.074 63.200 0.256 0.000 0.800 155 S HN 0.354 nan 8.310 nan 0.000 0.484 156 V N 1.287 121.282 119.914 0.135 0.000 2.358 156 V HA -0.123 3.996 4.120 -0.002 0.000 0.246 156 V C 1.845 177.966 176.094 0.045 0.000 1.047 156 V CA 1.609 63.894 62.300 -0.025 0.000 1.035 156 V CB -0.753 30.922 31.823 -0.246 0.000 0.658 156 V HN 0.498 nan 8.190 nan 0.000 0.452 157 F N 1.514 121.435 119.950 -0.048 0.000 2.069 157 F HA -0.215 4.310 4.527 -0.002 0.000 0.298 157 F C 2.621 178.419 175.800 -0.004 0.000 1.113 157 F CA 1.901 59.878 58.000 -0.039 0.000 1.214 157 F CB -0.292 38.684 39.000 -0.040 0.000 0.978 157 F HN -0.052 nan 8.300 nan 0.000 0.474 158 R N -0.322 120.256 120.500 0.130 0.000 2.083 158 R HA -0.192 4.147 4.340 -0.002 0.000 0.237 158 R C 2.636 178.907 176.300 -0.049 0.000 1.137 158 R CA 1.605 57.723 56.100 0.029 0.000 0.951 158 R CB -0.972 29.400 30.300 0.121 0.000 0.851 158 R HN 0.376 nan 8.270 nan 0.000 0.434 159 S N 0.853 116.571 115.700 0.030 0.000 2.348 159 S HA -0.140 4.329 4.470 -0.002 0.000 0.221 159 S C 1.921 176.504 174.600 -0.028 0.000 1.033 159 S CA 1.171 59.401 58.200 0.050 0.000 1.010 159 S CB -0.207 63.119 63.200 0.211 0.000 0.891 159 S HN 0.235 nan 8.310 nan 0.000 0.442 160 L N 1.682 122.855 121.223 -0.085 0.000 2.017 160 L HA 0.024 4.363 4.340 -0.002 0.000 0.208 160 L C 2.114 178.868 176.870 -0.192 0.000 1.073 160 L CA 1.669 56.431 54.840 -0.130 0.000 0.745 160 L CB -0.721 41.244 42.059 -0.157 0.000 0.894 160 L HN 0.336 nan 8.230 nan 0.000 0.432 161 I N -0.659 119.708 120.570 -0.338 0.000 2.286 161 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 161 I C 2.340 178.357 176.117 -0.167 0.000 1.115 161 I CA 1.515 62.614 61.300 -0.333 0.000 1.392 161 I CB -1.751 35.916 38.000 -0.554 0.000 1.065 161 I HN 0.303 nan 8.210 nan 0.000 0.418 162 T N 1.284 115.764 114.554 -0.123 0.000 2.708 162 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 162 T C 1.769 176.450 174.700 -0.033 0.000 1.037 162 T CA 1.309 63.376 62.100 -0.056 0.000 1.146 162 T CB -0.170 68.679 68.868 -0.032 0.000 0.865 162 T HN 0.265 nan 8.240 nan 0.000 0.435 163 N N 1.220 119.900 118.700 -0.034 0.000 2.120 163 N HA 0.031 4.770 4.740 -0.002 0.000 0.188 163 N C 1.907 177.412 175.510 -0.008 0.000 1.024 163 N CA 0.884 53.927 53.050 -0.012 0.000 0.852 163 N CB -0.508 37.974 38.487 -0.009 0.000 1.003 163 N HN 0.341 nan 8.380 nan 0.000 0.424 164 L N 0.512 121.713 121.223 -0.036 0.000 2.083 164 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 164 L C 2.042 178.927 176.870 0.025 0.000 1.083 164 L CA 1.179 56.003 54.840 -0.027 0.000 0.752 164 L CB -0.435 41.572 42.059 -0.085 0.000 0.899 164 L HN 0.098 nan 8.230 nan 0.000 0.433 165 D N 0.069 120.477 120.400 0.013 0.000 2.117 165 D HA -0.233 4.407 4.640 -0.002 0.000 0.197 165 D C 2.333 178.691 176.300 0.097 0.000 0.987 165 D CA 1.203 55.243 54.000 0.067 0.000 0.829 165 D CB 0.090 40.907 40.800 0.029 0.000 0.961 165 D HN 0.042 nan 8.370 nan 0.000 0.460 166 R N -0.299 120.235 120.500 0.057 0.000 2.073 166 R HA -0.080 4.259 4.340 -0.002 0.000 0.234 166 R C 2.454 178.798 176.300 0.072 0.000 1.134 166 R CA 1.088 57.220 56.100 0.052 0.000 0.952 166 R CB -0.331 29.988 30.300 0.031 0.000 0.850 166 R HN 0.256 nan 8.270 nan 0.000 0.433 167 L N -0.423 120.849 121.223 0.081 0.000 2.046 167 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 167 L C 2.435 179.405 176.870 0.167 0.000 1.077 167 L CA 1.325 56.226 54.840 0.102 0.000 0.747 167 L CB -0.612 41.492 42.059 0.076 0.000 0.896 167 L HN 0.275 nan 8.230 nan 0.000 0.432 168 Y N 0.318 120.641 120.300 0.038 0.000 2.163 168 Y HA -0.224 4.325 4.550 -0.002 0.000 0.288 168 Y C 2.271 178.249 175.900 0.129 0.000 1.136 168 Y CA 1.291 59.434 58.100 0.072 0.000 1.147 168 Y CB -0.177 38.291 38.460 0.014 0.000 0.987 168 Y HN -0.045 nan 8.280 nan 0.000 0.509 169 L N 0.592 121.828 121.223 0.021 0.000 2.079 169 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 169 L C 2.224 179.053 176.870 -0.068 0.000 1.081 169 L CA 2.118 56.914 54.840 -0.073 0.000 0.752 169 L CB -1.224 40.838 42.059 0.005 0.000 0.896 169 L HN 0.299 nan 8.230 nan 0.000 0.433 170 N N -0.821 117.881 118.700 0.003 0.000 2.216 170 N HA -0.238 4.501 4.740 -0.002 0.000 0.183 170 N C 1.874 177.385 175.510 0.002 0.000 1.017 170 N CA 0.892 53.944 53.050 0.003 0.000 0.861 170 N CB -0.265 38.242 38.487 0.035 0.000 0.986 170 N HN 0.288 nan 8.380 nan 0.000 0.428 171 F N 0.974 120.861 119.950 -0.104 0.000 2.161 171 F HA -0.080 4.446 4.527 -0.002 0.000 0.300 171 F C 1.696 177.402 175.800 -0.157 0.000 1.089 171 F CA 1.172 59.112 58.000 -0.100 0.000 1.282 171 F CB -0.108 38.860 39.000 -0.053 0.000 1.010 171 F HN 0.057 nan 8.300 nan 0.000 0.485 172 L N -0.082 120.997 121.223 -0.241 0.000 2.191 172 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 172 L C 2.123 178.832 176.870 -0.268 0.000 1.103 172 L CA 1.484 56.136 54.840 -0.313 0.000 0.769 172 L CB -0.520 41.359 42.059 -0.299 0.000 0.908 172 L HN 0.176 nan 8.230 nan 0.000 0.438 173 K N -0.880 119.395 120.400 -0.209 0.000 2.287 173 K HA 0.121 4.440 4.320 -0.002 0.000 0.199 173 K C 0.296 176.796 176.600 -0.167 0.000 1.061 173 K CA 0.282 56.473 56.287 -0.159 0.000 0.976 173 K CB 0.456 32.894 32.500 -0.103 0.000 0.898 173 K HN 0.153 nan 8.250 nan 0.000 0.492 174 N N 1.739 120.336 118.700 -0.171 0.000 2.813 174 N HA 0.120 4.859 4.740 -0.002 0.000 0.282 174 N C -2.360 173.037 175.510 -0.188 0.000 1.748 174 N CA -1.035 51.928 53.050 -0.146 0.000 0.860 174 N CB 1.334 39.775 38.487 -0.076 0.000 1.204 174 N HN 0.009 nan 8.380 nan 0.000 0.490 175 P HA -0.096 nan 4.420 nan 0.000 0.226 175 P C 1.149 178.377 177.300 -0.119 0.000 1.146 175 P CA 0.867 63.652 63.100 -0.525 0.000 0.773 175 P CB 0.410 31.621 31.700 -0.816 0.000 0.772 176 M N -0.740 118.805 119.600 -0.092 0.000 2.476 176 M HA -0.004 4.475 4.480 -0.002 0.000 0.262 176 M C 1.202 177.505 176.300 0.005 0.000 1.111 176 M CA 0.919 56.197 55.300 -0.038 0.000 1.127 176 M CB -1.321 31.239 32.600 -0.067 0.000 1.376 176 M HN -0.119 nan 8.290 nan 0.000 0.465 177 D N 0.991 121.399 120.400 0.014 0.000 2.149 177 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 177 D C 1.851 178.184 176.300 0.055 0.000 0.990 177 D CA 0.955 54.972 54.000 0.029 0.000 0.839 177 D CB -0.256 40.562 40.800 0.029 0.000 0.948 177 D HN 0.263 nan 8.370 nan 0.000 0.460 178 I N 0.643 121.283 120.570 0.116 0.000 2.335 178 I HA -0.215 3.954 4.170 -0.002 0.000 0.251 178 I C 1.979 178.110 176.117 0.023 0.000 1.129 178 I CA 1.009 62.376 61.300 0.112 0.000 1.402 178 I CB -0.173 37.952 38.000 0.210 0.000 1.069 178 I HN -0.010 nan 8.210 nan 0.000 0.424 179 L N 0.280 121.499 121.223 -0.006 0.000 2.046 179 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 179 L C 2.269 179.093 176.870 -0.077 0.000 1.077 179 L CA 1.442 56.220 54.840 -0.103 0.000 0.747 179 L CB -1.009 41.009 42.059 -0.068 0.000 0.896 179 L HN 0.348 nan 8.230 nan 0.000 0.432 180 N N 0.234 118.916 118.700 -0.030 0.000 2.188 180 N HA -0.130 4.609 4.740 -0.002 0.000 0.184 180 N C 1.974 177.476 175.510 -0.013 0.000 1.018 180 N CA 1.205 54.244 53.050 -0.018 0.000 0.858 180 N CB -0.135 38.348 38.487 -0.007 0.000 0.989 180 N HN 0.363 nan 8.380 nan 0.000 0.426 181 L N 0.749 121.969 121.223 -0.005 0.000 2.093 181 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 181 L C 2.360 179.229 176.870 -0.001 0.000 1.085 181 L CA 0.628 55.472 54.840 0.007 0.000 0.755 181 L CB -0.414 41.660 42.059 0.024 0.000 0.904 181 L HN -0.058 nan 8.230 nan 0.000 0.435 182 V N -0.078 119.814 119.914 -0.036 0.000 2.295 182 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 182 V C 2.643 178.723 176.094 -0.023 0.000 1.049 182 V CA 1.694 63.962 62.300 -0.054 0.000 1.024 182 V CB -0.617 31.057 31.823 -0.249 0.000 0.648 182 V HN 0.413 nan 8.190 nan 0.000 0.447 183 R N 0.197 120.675 120.500 -0.038 0.000 2.096 183 R HA -0.190 4.149 4.340 -0.002 0.000 0.240 183 R C 1.971 178.278 176.300 0.011 0.000 1.139 183 R CA 1.856 57.952 56.100 -0.007 0.000 0.952 183 R CB -0.626 29.666 30.300 -0.013 0.000 0.854 183 R HN 0.541 nan 8.270 nan 0.000 0.436 184 D N 0.031 120.435 120.400 0.006 0.000 2.350 184 D HA -0.071 4.568 4.640 -0.002 0.000 0.216 184 D C 0.727 177.037 176.300 0.017 0.000 0.968 184 D CA 0.890 54.897 54.000 0.012 0.000 0.894 184 D CB -0.072 40.734 40.800 0.009 0.000 0.909 184 D HN 0.248 nan 8.370 nan 0.000 0.520 185 N N -0.243 118.471 118.700 0.023 0.000 2.197 185 N HA 0.092 4.831 4.740 -0.002 0.000 0.228 185 N C -0.064 175.473 175.510 0.044 0.000 1.212 185 N CA -0.095 52.972 53.050 0.029 0.000 0.883 185 N CB 1.466 39.973 38.487 0.032 0.000 1.107 185 N HN 0.218 nan 8.380 nan 0.000 0.519 186 M N 0.947 120.581 119.600 0.057 0.000 2.537 186 M HA 0.437 4.916 4.480 -0.002 0.000 0.324 186 M C -0.772 175.580 176.300 0.087 0.000 1.187 186 M CA -0.573 54.785 55.300 0.098 0.000 0.993 186 M CB 1.753 34.434 32.600 0.135 0.000 1.666 186 M HN -0.162 nan 8.290 nan 0.000 0.461 187 I N 5.441 126.083 120.570 0.119 0.000 2.421 187 I HA 0.157 4.326 4.170 -0.002 0.000 0.291 187 I C -0.719 175.504 176.117 0.177 0.000 1.089 187 I CA 0.100 61.460 61.300 0.100 0.000 1.354 187 I CB -0.080 37.959 38.000 0.065 0.000 1.413 187 I HN 0.589 nan 8.210 nan 0.000 0.513 188 L N 4.445 125.739 121.223 0.118 0.000 2.303 188 L HA 0.643 4.982 4.340 -0.002 0.000 0.256 188 L C 0.974 177.902 176.870 0.097 0.000 1.034 188 L CA -0.822 54.087 54.840 0.114 0.000 0.832 188 L CB 1.790 43.893 42.059 0.074 0.000 1.403 188 L HN 0.719 nan 8.230 nan 0.000 0.419 189 G N 0.705 109.557 108.800 0.086 0.000 2.153 189 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.252 189 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.252 189 G C -0.302 174.650 174.900 0.087 0.000 0.994 189 G CA 0.275 45.417 45.100 0.071 0.000 0.698 189 G HN 0.713 nan 8.290 nan 0.000 0.521 190 V N -3.738 116.253 119.914 0.129 0.000 3.074 190 V HA 0.850 4.969 4.120 -0.002 0.000 0.314 190 V C 0.482 176.675 176.094 0.165 0.000 1.117 190 V CA -1.568 60.822 62.300 0.150 0.000 1.014 190 V CB 1.780 33.723 31.823 0.200 0.000 1.057 190 V HN 0.428 nan 8.190 nan 0.000 0.438 191 R N 1.071 121.656 120.500 0.141 0.000 2.438 191 R HA 0.684 5.023 4.340 -0.002 0.000 0.287 191 R C -0.541 175.840 176.300 0.134 0.000 1.077 191 R CA 0.069 56.235 56.100 0.110 0.000 1.034 191 R CB 1.275 31.618 30.300 0.073 0.000 0.993 191 R HN 1.106 nan 8.270 nan 0.000 0.459 192 V N 0.207 120.151 119.914 0.052 0.000 3.130 192 V HA 0.650 4.769 4.120 -0.002 0.000 0.310 192 V C -1.351 174.677 176.094 -0.110 0.000 1.158 192 V CA -1.065 61.210 62.300 -0.041 0.000 1.029 192 V CB 2.053 33.803 31.823 -0.121 0.000 1.057 192 V HN 0.800 nan 8.190 nan 0.000 0.436 193 K N 2.144 122.442 120.400 -0.170 0.000 2.426 193 K HA 0.641 4.960 4.320 -0.002 0.000 0.254 193 K C -1.522 174.897 176.600 -0.303 0.000 0.936 193 K CA -0.821 55.330 56.287 -0.226 0.000 0.801 193 K CB 1.847 34.265 32.500 -0.137 0.000 1.139 193 K HN 0.729 nan 8.250 nan 0.000 0.424 194 I N 6.258 126.522 120.570 -0.510 0.000 2.312 194 I HA 0.201 4.370 4.170 -0.002 0.000 0.291 194 I C 0.272 176.212 176.117 -0.296 0.000 1.031 194 I CA -0.445 60.575 61.300 -0.467 0.000 1.293 194 I CB 0.530 38.032 38.000 -0.830 0.000 1.403 194 I HN 0.621 nan 8.210 nan 0.000 0.484 195 L N 5.257 126.383 121.223 -0.161 0.000 2.454 195 L HA 0.772 5.111 4.340 -0.002 0.000 0.256 195 L C 1.063 177.903 176.870 -0.051 0.000 1.136 195 L CA -0.167 54.618 54.840 -0.092 0.000 0.804 195 L CB 0.774 42.793 42.059 -0.067 0.000 1.181 195 L HN 0.832 nan 8.230 nan 0.000 0.469 196 G N 0.614 109.398 108.800 -0.026 0.000 2.512 196 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.210 196 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.210 196 G C -0.815 174.094 174.900 0.016 0.000 1.295 196 G CA -0.315 44.782 45.100 -0.004 0.000 0.934 196 G HN 0.756 nan 8.290 nan 0.000 0.554 197 D N 1.682 122.098 120.400 0.027 0.000 2.450 197 D HA 0.424 5.063 4.640 -0.002 0.000 0.247 197 D C 1.441 177.783 176.300 0.070 0.000 1.162 197 D CA 1.886 55.910 54.000 0.039 0.000 0.879 197 D CB 0.146 40.966 40.800 0.034 0.000 1.163 197 D HN 2.153 nan 8.370 nan 0.000 0.472 198 G N 3.142 111.987 108.800 0.075 0.000 2.221 198 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.265 198 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.265 198 G C 0.445 175.471 174.900 0.211 0.000 1.041 198 G CA 0.632 45.803 45.100 0.117 0.000 0.807 198 G HN 0.699 nan 8.290 nan 0.000 0.502 199 S N -0.436 115.341 115.700 0.129 0.000 2.558 199 S HA 0.555 5.024 4.470 -0.002 0.000 0.291 199 S C 0.221 174.933 174.600 0.187 0.000 1.306 199 S CA 0.851 59.098 58.200 0.078 0.000 1.056 199 S CB -0.011 63.191 63.200 0.003 0.000 0.836 199 S HN 1.661 nan 8.310 nan 0.000 0.504 200 F N 0.960 120.906 119.950 -0.008 0.000 2.713 200 F HA 0.766 5.292 4.527 -0.002 0.000 0.311 200 F C -0.895 174.898 175.800 -0.012 0.000 1.141 200 F CA -1.144 56.850 58.000 -0.010 0.000 0.939 200 F CB 1.020 40.013 39.000 -0.012 0.000 1.325 200 F HN 0.460 nan 8.300 nan 0.000 0.453 201 E N 0.307 120.592 120.200 0.141 0.000 2.320 201 E HA 0.810 5.159 4.350 -0.002 0.000 0.264 201 E C -0.556 176.135 176.600 0.153 0.000 0.923 201 E CA -1.376 55.047 56.400 0.037 0.000 0.796 201 E CB 2.570 32.284 29.700 0.023 0.000 1.262 201 E HN 1.132 nan 8.360 nan 0.000 0.428 202 G N 0.407 109.259 108.800 0.087 0.000 2.321 202 G HA2 0.261 4.220 3.960 -0.002 0.000 0.296 202 G HA3 0.261 4.220 3.960 -0.002 0.000 0.296 202 G C -1.633 173.308 174.900 0.068 0.000 1.287 202 G CA -0.895 44.266 45.100 0.101 0.000 0.846 202 G HN 0.272 nan 8.290 nan 0.000 0.508 203 I N 1.543 122.152 120.570 0.064 0.000 2.342 203 I HA 0.501 4.670 4.170 -0.002 0.000 0.291 203 I C 1.072 177.219 176.117 0.050 0.000 1.010 203 I CA -0.652 60.683 61.300 0.059 0.000 1.308 203 I CB 0.965 38.995 38.000 0.050 0.000 1.400 203 I HN 0.722 nan 8.210 nan 0.000 0.488 204 A N 6.861 129.716 122.820 0.058 0.000 2.457 204 A HA 0.209 4.528 4.320 -0.002 0.000 0.298 204 A C 1.145 178.748 177.584 0.033 0.000 1.288 204 A CA -0.277 51.778 52.037 0.030 0.000 0.956 204 A CB -0.122 18.919 19.000 0.067 0.000 1.135 204 A HN 0.719 nan 8.150 nan 0.000 0.535 205 E N 1.102 121.307 120.200 0.008 0.000 2.086 205 E HA 0.029 4.378 4.350 -0.002 0.000 0.190 205 E C 0.149 176.752 176.600 0.005 0.000 0.975 205 E CA 1.160 57.566 56.400 0.011 0.000 0.813 205 E CB 0.176 29.879 29.700 0.005 0.000 0.768 205 E HN 0.878 nan 8.360 nan 0.000 0.457 206 D N -1.585 118.805 120.400 -0.018 0.000 2.827 206 D HA 0.175 4.814 4.640 -0.002 0.000 0.336 206 D C -1.556 174.715 176.300 -0.049 0.000 1.374 206 D CA -0.567 53.424 54.000 -0.015 0.000 0.794 206 D CB 0.416 41.215 40.800 -0.002 0.000 1.364 206 D HN -0.036 nan 8.370 nan 0.000 0.464 207 I N -0.769 119.786 120.570 -0.026 0.000 2.530 207 I HA 0.696 4.865 4.170 -0.002 0.000 0.297 207 I C -0.287 175.844 176.117 0.023 0.000 1.011 207 I CA -0.866 60.424 61.300 -0.017 0.000 1.107 207 I CB 1.752 39.763 38.000 0.017 0.000 1.285 207 I HN 0.327 nan 8.210 nan 0.000 0.436 208 D N 3.113 123.554 120.400 0.069 0.000 2.469 208 D HA 0.051 4.690 4.640 -0.002 0.000 0.278 208 D C 0.686 177.064 176.300 0.130 0.000 1.231 208 D CA -0.228 53.834 54.000 0.103 0.000 1.075 208 D CB 0.195 41.075 40.800 0.134 0.000 1.121 208 D HN 0.719 nan 8.370 nan 0.000 0.571 209 D N -1.215 119.282 120.400 0.161 0.000 2.378 209 D HA -0.146 4.493 4.640 -0.002 0.000 0.222 209 D C 0.760 177.055 176.300 -0.009 0.000 0.980 209 D CA 0.484 54.527 54.000 0.072 0.000 0.907 209 D CB -0.407 40.422 40.800 0.048 0.000 0.899 209 D HN 0.283 nan 8.370 nan 0.000 0.527 210 F N -0.231 119.780 119.950 0.103 0.000 2.661 210 F HA 0.375 4.901 4.527 -0.001 0.000 0.306 210 F C 1.923 177.868 175.800 0.243 0.000 1.094 210 F CA 0.038 58.130 58.000 0.152 0.000 1.254 210 F CB 0.917 39.999 39.000 0.136 0.000 1.040 210 F HN 0.128 nan 8.300 nan 0.000 0.562 211 G N 1.113 110.121 108.800 0.347 0.000 2.148 211 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.254 211 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.254 211 G C 0.474 175.728 174.900 0.590 0.000 0.981 211 G CA -0.374 44.970 45.100 0.406 0.000 0.670 211 G HN 0.318 nan 8.290 nan 0.000 0.528 212 R N -0.640 120.101 120.500 0.402 0.000 2.490 212 R HA 0.481 4.820 4.340 -0.002 0.000 0.280 212 R C 0.311 176.581 176.300 -0.050 0.000 1.077 212 R CA -0.736 55.530 56.100 0.277 0.000 1.065 212 R CB 0.843 31.251 30.300 0.180 0.000 1.003 212 R HN 0.193 nan 8.270 nan 0.000 0.470 213 L N 4.318 125.225 121.223 -0.526 0.000 2.360 213 L HA 0.190 4.529 4.340 -0.002 0.000 0.276 213 L C -0.587 176.085 176.870 -0.330 0.000 1.121 213 L CA 0.172 54.561 54.840 -0.750 0.000 0.845 213 L CB 0.615 41.794 42.059 -1.467 0.000 1.143 213 L HN 0.430 nan 8.230 nan 0.000 0.452 214 I N 7.217 127.672 120.570 -0.191 0.000 2.304 214 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 214 I C 0.103 176.185 176.117 -0.059 0.000 1.018 214 I CA -0.136 61.112 61.300 -0.087 0.000 1.260 214 I CB 0.615 38.587 38.000 -0.045 0.000 1.390 214 I HN 0.514 nan 8.210 nan 0.000 0.475 215 I N 6.348 126.911 120.570 -0.011 0.000 2.433 215 I HA 0.401 4.570 4.170 -0.002 0.000 0.292 215 I C 0.410 176.556 176.117 0.049 0.000 1.001 215 I CA -0.788 60.542 61.300 0.050 0.000 1.119 215 I CB 1.960 40.072 38.000 0.188 0.000 1.289 215 I HN 0.467 nan 8.210 nan 0.000 0.438 216 R N 6.375 126.903 120.500 0.045 0.000 2.215 216 R HA 0.491 4.830 4.340 -0.002 0.000 0.336 216 R C -1.218 175.113 176.300 0.051 0.000 0.996 216 R CA -0.746 55.372 56.100 0.030 0.000 0.847 216 R CB 0.725 31.038 30.300 0.021 0.000 1.127 216 R HN 0.464 nan 8.270 nan 0.000 0.465 217 L N 3.145 124.393 121.223 0.041 0.000 2.466 217 L HA 0.075 4.414 4.340 -0.002 0.000 0.257 217 L C 1.325 178.216 176.870 0.035 0.000 1.189 217 L CA 0.335 55.210 54.840 0.059 0.000 0.813 217 L CB 0.791 42.866 42.059 0.028 0.000 1.118 217 L HN 0.629 nan 8.230 nan 0.000 0.471 218 D N -0.492 119.932 120.400 0.040 0.000 2.221 218 D HA -0.146 4.493 4.640 -0.002 0.000 0.204 218 D C 1.924 178.233 176.300 0.015 0.000 0.982 218 D CA 1.538 55.554 54.000 0.027 0.000 0.857 218 D CB 0.015 40.832 40.800 0.029 0.000 0.934 218 D HN 0.686 nan 8.370 nan 0.000 0.475 219 S N -0.938 114.767 115.700 0.010 0.000 2.515 219 S HA 0.142 4.611 4.470 -0.002 0.000 0.231 219 S C 1.835 176.432 174.600 -0.006 0.000 0.987 219 S CA 0.982 59.181 58.200 -0.001 0.000 0.936 219 S CB 0.265 63.460 63.200 -0.008 0.000 0.766 219 S HN 0.346 nan 8.310 nan 0.000 0.528 220 G N 0.801 109.598 108.800 -0.005 0.000 2.213 220 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.226 220 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.226 220 G C -0.131 174.758 174.900 -0.020 0.000 0.992 220 G CA 0.082 45.178 45.100 -0.008 0.000 0.632 220 G HN 0.715 nan 8.290 nan 0.000 0.511 221 E N 0.580 120.761 120.200 -0.032 0.000 2.413 221 E HA 0.381 4.730 4.350 -0.002 0.000 0.263 221 E C -0.203 176.359 176.600 -0.063 0.000 1.015 221 E CA -0.063 56.303 56.400 -0.057 0.000 0.916 221 E CB 0.694 30.342 29.700 -0.088 0.000 0.947 221 E HN 0.176 nan 8.360 nan 0.000 0.440 222 V N 5.284 125.156 119.914 -0.070 0.000 2.384 222 V HA 0.318 4.437 4.120 -0.002 0.000 0.287 222 V C -0.163 175.870 176.094 -0.102 0.000 1.020 222 V CA -0.549 61.713 62.300 -0.064 0.000 0.850 222 V CB 1.549 33.348 31.823 -0.040 0.000 0.987 222 V HN 0.632 nan 8.190 nan 0.000 0.436 223 K N 3.754 124.083 120.400 -0.117 0.000 2.259 223 K HA 0.634 4.953 4.320 -0.002 0.000 0.249 223 K C -0.917 175.647 176.600 -0.060 0.000 0.942 223 K CA -0.924 55.269 56.287 -0.157 0.000 0.816 223 K CB 2.470 34.730 32.500 -0.400 0.000 1.155 223 K HN 0.520 nan 8.250 nan 0.000 0.428 224 K N 1.985 122.358 120.400 -0.046 0.000 2.339 224 K HA 0.300 4.619 4.320 -0.002 0.000 0.264 224 K C -0.815 175.795 176.600 0.016 0.000 0.986 224 K CA -0.708 55.566 56.287 -0.022 0.000 0.866 224 K CB 1.733 34.222 32.500 -0.018 0.000 1.103 224 K HN 0.189 nan 8.250 nan 0.000 0.441 225 V N 5.220 125.124 119.914 -0.016 0.000 2.432 225 V HA 0.278 4.397 4.120 -0.002 0.000 0.275 225 V C 0.468 176.665 176.094 0.171 0.000 1.043 225 V CA -0.666 61.660 62.300 0.044 0.000 0.925 225 V CB 0.652 32.419 31.823 -0.093 0.000 0.985 225 V HN 0.648 nan 8.190 nan 0.000 0.466 226 I N 4.023 124.764 120.570 0.285 0.000 2.612 226 I HA 0.266 4.435 4.170 -0.002 0.000 0.295 226 I C -0.040 176.407 176.117 0.550 0.000 1.011 226 I CA -0.587 60.949 61.300 0.393 0.000 1.326 226 I CB 0.883 39.029 38.000 0.244 0.000 1.427 226 I HN 0.597 nan 8.210 nan 0.000 0.537 227 Y N 3.813 124.343 120.300 0.383 0.000 2.480 227 Y HA 0.470 5.019 4.550 -0.002 0.000 0.338 227 Y C 0.564 176.494 175.900 0.051 0.000 1.220 227 Y CA 0.958 59.122 58.100 0.106 0.000 1.430 227 Y CB 0.551 38.990 38.460 -0.036 0.000 1.311 227 Y HN 0.726 nan 8.280 nan 0.000 0.575 228 G N 3.490 112.058 108.800 -0.387 0.000 2.347 228 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.224 228 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.224 228 G C -1.175 173.594 174.900 -0.218 0.000 1.318 228 G CA -0.365 44.644 45.100 -0.151 0.000 1.016 228 G HN 0.466 nan 8.290 nan 0.000 0.469 229 D N 1.366 121.716 120.400 -0.084 0.000 2.941 229 D HA 0.286 4.925 4.640 -0.002 0.000 0.236 229 D C 0.350 176.617 176.300 -0.055 0.000 1.147 229 D CA 0.576 54.531 54.000 -0.074 0.000 0.975 229 D CB 0.306 41.086 40.800 -0.034 0.000 1.162 229 D HN 0.231 nan 8.370 nan 0.000 0.444 230 V N 0.959 120.823 119.914 -0.083 0.000 2.435 230 V HA 0.210 4.329 4.120 -0.002 0.000 0.290 230 V C 0.302 176.374 176.094 -0.035 0.000 1.030 230 V CA -0.648 61.646 62.300 -0.011 0.000 0.881 230 V CB 1.877 33.766 31.823 0.110 0.000 0.983 230 V HN 0.112 nan 8.190 nan 0.000 0.445 231 S N 6.250 121.935 115.700 -0.024 0.000 2.449 231 S HA 0.777 5.246 4.470 -0.002 0.000 0.310 231 S C -0.638 173.931 174.600 -0.053 0.000 1.096 231 S CA -0.567 57.609 58.200 -0.040 0.000 1.095 231 S CB 1.751 64.925 63.200 -0.043 0.000 1.007 231 S HN 0.662 nan 8.310 nan 0.000 0.474 232 L N 3.113 124.300 121.223 -0.061 0.000 2.362 232 L HA 0.719 5.058 4.340 -0.002 0.000 0.271 232 L C -0.562 176.190 176.870 -0.196 0.000 1.002 232 L CA -0.735 54.028 54.840 -0.130 0.000 0.818 232 L CB 1.606 43.609 42.059 -0.093 0.000 1.298 232 L HN 0.767 nan 8.230 nan 0.000 0.420 233 R N 3.534 123.896 120.500 -0.230 0.000 2.621 233 R HA 0.445 4.784 4.340 -0.002 0.000 0.292 233 R C -1.797 174.378 176.300 -0.208 0.000 0.969 233 R CA -0.606 55.383 56.100 -0.183 0.000 0.887 233 R CB 1.286 31.538 30.300 -0.080 0.000 1.180 233 R HN 0.498 nan 8.270 nan 0.000 0.450 234 F N 4.408 124.383 119.950 0.042 0.000 2.427 234 F HA 0.306 4.832 4.527 -0.002 0.000 0.352 234 F C 0.495 176.283 175.800 -0.021 0.000 1.100 234 F CA -0.130 57.889 58.000 0.032 0.000 1.191 234 F CB 0.781 39.818 39.000 0.061 0.000 1.128 234 F HN 0.245 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.321 121.223 0.164 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 235 L CA 0.000 54.881 54.840 0.069 0.000 0.813 235 L CB 0.000 42.084 42.059 0.042 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502