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 3hf9_1_X DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.731 174.700 0.052 0.000 1.109 2 T CA 0.000 62.131 62.100 0.052 0.000 1.349 2 T CB 0.000 68.909 68.868 0.068 0.000 0.612 3 I N 2.364 122.967 120.570 0.055 0.000 2.493 3 I HA 0.760 4.932 4.170 0.004 0.000 0.298 3 I C -0.210 175.952 176.117 0.074 0.000 0.998 3 I CA -1.043 60.295 61.300 0.062 0.000 1.137 3 I CB 1.766 39.803 38.000 0.062 0.000 1.310 3 I HN 0.422 nan 8.210 nan 0.000 0.445 4 V N 3.951 123.914 119.914 0.082 0.000 2.789 4 V HA 0.883 5.005 4.120 0.004 0.000 0.311 4 V C -0.519 175.639 176.094 0.107 0.000 1.073 4 V CA -0.477 61.878 62.300 0.092 0.000 0.921 4 V CB 2.189 34.063 31.823 0.086 0.000 1.009 4 V HN 0.951 nan 8.190 nan 0.000 0.426 5 A N 5.264 128.157 122.820 0.121 0.000 2.455 5 A HA 0.968 5.290 4.320 0.004 0.000 0.300 5 A C -1.566 176.111 177.584 0.155 0.000 1.040 5 A CA -0.479 51.639 52.037 0.136 0.000 0.697 5 A CB 1.706 20.784 19.000 0.130 0.000 1.265 5 A HN 1.372 nan 8.150 nan 0.000 0.407 6 L N -1.101 120.233 121.223 0.185 0.000 2.424 6 L HA 0.762 5.104 4.340 0.004 0.000 0.258 6 L C -0.709 176.316 176.870 0.258 0.000 0.995 6 L CA -0.844 54.129 54.840 0.221 0.000 0.821 6 L CB 1.498 43.717 42.059 0.266 0.000 1.383 6 L HN 0.501 nan 8.230 nan 0.000 0.410 7 K N 1.617 122.166 120.400 0.249 0.000 2.205 7 K HA 0.563 4.886 4.320 0.004 0.000 0.279 7 K C -1.258 175.523 176.600 0.301 0.000 1.027 7 K CA -0.386 56.008 56.287 0.179 0.000 0.932 7 K CB 0.969 33.533 32.500 0.106 0.000 1.032 7 K HN 0.715 nan 8.250 nan 0.000 0.466 8 Y N -0.286 120.109 120.300 0.159 0.000 2.662 8 Y HA 0.570 5.122 4.550 0.004 0.000 0.335 8 Y C -2.848 173.101 175.900 0.081 0.000 1.066 8 Y CA -3.770 54.393 58.100 0.105 0.000 1.116 8 Y CB 0.155 38.665 38.460 0.084 0.000 1.308 8 Y HN 0.369 nan 8.280 nan 0.000 0.502 9 P HA 0.260 nan 4.420 nan 0.000 0.269 9 P C 0.558 177.918 177.300 0.100 0.000 1.263 9 P CA 1.396 64.556 63.100 0.100 0.000 0.813 9 P CB 0.596 32.367 31.700 0.118 0.000 0.868 10 G N 2.080 110.854 108.800 -0.044 0.000 2.201 10 G HA2 0.052 4.014 3.960 0.004 0.000 0.212 10 G HA3 0.052 4.014 3.960 0.004 0.000 0.212 10 G C 0.256 175.123 174.900 -0.055 0.000 0.994 10 G CA -0.265 44.858 45.100 0.037 0.000 0.644 10 G HN 0.918 nan 8.290 nan 0.000 0.508 11 G N -1.807 106.621 108.800 -0.620 0.000 2.490 11 G HA2 0.790 4.752 3.960 0.004 0.000 0.308 11 G HA3 0.790 4.752 3.960 0.004 0.000 0.308 11 G C -0.988 173.504 174.900 -0.681 0.000 1.286 11 G CA 0.626 45.362 45.100 -0.607 0.000 0.825 11 G HN 1.656 nan 8.290 nan 0.000 0.479 12 V N -2.629 117.161 119.914 -0.206 0.000 3.040 12 V HA 0.906 5.028 4.120 0.004 0.000 0.312 12 V C -0.659 175.610 176.094 0.291 0.000 1.115 12 V CA -1.085 61.244 62.300 0.049 0.000 0.998 12 V CB 1.221 33.102 31.823 0.097 0.000 1.042 12 V HN 1.482 nan 8.190 nan 0.000 0.433 13 V N 4.093 124.201 119.914 0.325 0.000 2.823 13 V HA 0.840 4.963 4.120 0.004 0.000 0.312 13 V C -0.660 175.548 176.094 0.190 0.000 1.072 13 V CA -0.607 61.851 62.300 0.264 0.000 0.937 13 V CB 1.893 33.864 31.823 0.248 0.000 1.013 13 V HN 1.216 nan 8.190 nan 0.000 0.430 14 M N 6.224 125.915 119.600 0.151 0.000 2.386 14 M HA 0.900 5.383 4.480 0.004 0.000 0.293 14 M C -1.255 175.105 176.300 0.099 0.000 1.120 14 M CA -0.330 55.047 55.300 0.127 0.000 0.909 14 M CB 1.967 34.645 32.600 0.131 0.000 1.661 14 M HN 1.000 nan 8.290 nan 0.000 0.452 15 A N 2.632 125.505 122.820 0.088 0.000 2.572 15 A HA 0.976 5.298 4.320 0.004 0.000 0.295 15 A C -0.967 176.655 177.584 0.063 0.000 1.072 15 A CA -0.363 51.716 52.037 0.070 0.000 0.691 15 A CB 1.977 21.021 19.000 0.074 0.000 1.291 15 A HN 1.078 nan 8.150 nan 0.000 0.404 16 G N 1.098 109.927 108.800 0.049 0.000 2.753 16 G HA2 0.541 4.503 3.960 0.004 0.000 0.297 16 G HA3 0.541 4.503 3.960 0.004 0.000 0.297 16 G C -0.966 173.956 174.900 0.037 0.000 1.430 16 G CA -0.181 44.944 45.100 0.043 0.000 1.040 16 G HN 0.963 nan 8.290 nan 0.000 0.530 17 D N 0.605 121.028 120.400 0.038 0.000 2.352 17 D HA 0.100 4.743 4.640 0.004 0.000 0.238 17 D C 0.301 176.612 176.300 0.018 0.000 1.286 17 D CA -0.349 53.669 54.000 0.030 0.000 0.923 17 D CB 1.242 42.054 40.800 0.021 0.000 1.146 17 D HN 0.257 nan 8.370 nan 0.000 0.471 18 R N -0.719 119.786 120.500 0.009 0.000 2.437 18 R HA 0.134 4.477 4.340 0.004 0.000 0.257 18 R C 0.615 176.915 176.300 -0.001 0.000 0.927 18 R CA -0.450 55.653 56.100 0.005 0.000 1.078 18 R CB -0.161 30.140 30.300 0.002 0.000 1.161 18 R HN 0.461 nan 8.270 nan 0.000 0.529 19 R N 1.564 122.062 120.500 -0.004 0.000 2.528 19 R HA 0.242 4.584 4.340 0.004 0.000 0.271 19 R C -0.517 175.784 176.300 0.002 0.000 1.056 19 R CA 0.078 56.174 56.100 -0.007 0.000 1.117 19 R CB 0.841 31.132 30.300 -0.016 0.000 1.085 19 R HN 0.064 nan 8.270 nan 0.000 0.530 20 S N 0.649 116.350 115.700 0.002 0.000 2.546 20 S HA 0.506 4.979 4.470 0.004 0.000 0.272 20 S C -0.985 173.616 174.600 0.002 0.000 1.140 20 S CA -0.733 57.471 58.200 0.006 0.000 0.920 20 S CB 1.661 64.868 63.200 0.013 0.000 1.083 20 S HN 0.738 nan 8.310 nan 0.000 0.476 21 T N -0.271 114.284 114.554 0.002 0.000 2.912 21 T HA 0.664 5.017 4.350 0.004 0.000 0.288 21 T C -0.674 174.027 174.700 0.001 0.000 1.030 21 T CA -0.703 61.397 62.100 -0.001 0.000 1.020 21 T CB 1.725 70.592 68.868 -0.003 0.000 1.056 21 T HN 0.724 nan 8.240 nan 0.000 0.480 22 Q N 0.807 120.607 119.800 -0.000 0.000 2.607 22 Q HA 0.507 4.849 4.340 0.004 0.000 0.247 22 Q C 0.830 176.829 176.000 -0.001 0.000 1.033 22 Q CA 0.527 56.331 55.803 0.000 0.000 0.769 22 Q CB -0.127 28.611 28.738 0.001 0.000 1.169 22 Q HN 1.302 nan 8.270 nan 0.000 0.508 23 G N 3.014 111.813 108.800 -0.000 0.000 2.559 23 G HA2 -0.380 3.583 3.960 0.004 0.000 0.282 23 G HA3 -0.380 3.583 3.960 0.004 0.000 0.282 23 G C 0.596 175.494 174.900 -0.002 0.000 1.177 23 G CA 0.301 45.400 45.100 -0.001 0.000 0.960 23 G HN 0.558 nan 8.290 nan 0.000 0.540 24 N N 0.494 119.192 118.700 -0.004 0.000 2.409 24 N HA 0.197 4.940 4.740 0.004 0.000 0.174 24 N C 1.318 176.823 175.510 -0.008 0.000 1.037 24 N CA 0.451 53.497 53.050 -0.006 0.000 0.898 24 N CB -0.082 38.401 38.487 -0.007 0.000 1.010 24 N HN 0.555 nan 8.380 nan 0.000 0.445 25 M N 0.984 120.580 119.600 -0.006 0.000 2.239 25 M HA 0.114 4.596 4.480 0.004 0.000 0.348 25 M C 0.017 176.312 176.300 -0.007 0.000 1.239 25 M CA 0.295 55.591 55.300 -0.007 0.000 1.114 25 M CB 0.995 33.593 32.600 -0.005 0.000 1.641 25 M HN -0.104 nan 8.290 nan 0.000 0.453 26 I N 2.582 123.146 120.570 -0.010 0.000 2.379 26 I HA 0.016 4.189 4.170 0.004 0.000 0.290 26 I C 0.972 177.085 176.117 -0.006 0.000 1.063 26 I CA 0.091 61.385 61.300 -0.010 0.000 1.351 26 I CB 0.860 38.851 38.000 -0.016 0.000 1.410 26 I HN 0.837 nan 8.210 nan 0.000 0.505 27 S N 3.548 119.246 115.700 -0.003 0.000 2.511 27 S HA 0.340 4.812 4.470 0.004 0.000 0.214 27 S C 0.586 175.188 174.600 0.003 0.000 0.997 27 S CA -0.079 58.121 58.200 0.001 0.000 0.908 27 S CB 0.576 63.778 63.200 0.003 0.000 0.803 27 S HN 0.709 nan 8.310 nan 0.000 0.504 28 G N 0.383 109.183 108.800 0.001 0.000 2.759 28 G HA2 0.558 4.520 3.960 0.004 0.000 0.297 28 G HA3 0.558 4.520 3.960 0.004 0.000 0.297 28 G C -0.309 174.589 174.900 -0.003 0.000 1.434 28 G CA -0.960 44.142 45.100 0.003 0.000 0.980 28 G HN 0.106 nan 8.290 nan 0.000 0.531 29 R N 0.327 120.825 120.500 -0.004 0.000 2.509 29 R HA 0.162 4.505 4.340 0.004 0.000 0.297 29 R C 0.170 176.465 176.300 -0.008 0.000 0.951 29 R CA 0.247 56.338 56.100 -0.014 0.000 1.103 29 R CB 1.063 31.349 30.300 -0.022 0.000 1.283 29 R HN 0.635 nan 8.270 nan 0.000 0.534 30 D N 0.249 120.652 120.400 0.005 0.000 2.469 30 D HA 0.036 4.678 4.640 0.004 0.000 0.213 30 D C 0.421 176.734 176.300 0.021 0.000 1.135 30 D CA -0.127 53.882 54.000 0.015 0.000 0.834 30 D CB 0.352 41.164 40.800 0.020 0.000 1.009 30 D HN -0.199 nan 8.370 nan 0.000 0.507 31 V N 2.205 122.132 119.914 0.021 0.000 2.493 31 V HA -0.012 4.111 4.120 0.004 0.000 0.292 31 V C 0.855 176.959 176.094 0.016 0.000 1.016 31 V CA 0.194 62.513 62.300 0.032 0.000 1.097 31 V CB 0.068 31.910 31.823 0.032 0.000 0.947 31 V HN 0.031 nan 8.190 nan 0.000 0.479 32 R N 4.857 125.364 120.500 0.013 0.000 2.216 32 R HA 0.300 4.643 4.340 0.004 0.000 0.332 32 R C 0.450 176.701 176.300 -0.082 0.000 1.056 32 R CA -0.338 55.700 56.100 -0.103 0.000 0.901 32 R CB 1.090 31.248 30.300 -0.236 0.000 1.039 32 R HN 0.635 nan 8.270 nan 0.000 0.456 33 K N 0.964 121.310 120.400 -0.089 0.000 2.360 33 K HA 0.156 4.479 4.320 0.004 0.000 0.196 33 K C 0.014 176.613 176.600 -0.002 0.000 1.049 33 K CA 0.235 56.530 56.287 0.014 0.000 1.049 33 K CB 1.111 33.631 32.500 0.032 0.000 0.881 33 K HN 0.199 nan 8.250 nan 0.000 0.542 34 V N 1.908 121.726 119.914 -0.160 0.000 2.384 34 V HA 0.340 4.463 4.120 0.004 0.000 0.287 34 V C -1.124 174.816 176.094 -0.257 0.000 1.020 34 V CA -0.725 61.527 62.300 -0.080 0.000 0.850 34 V CB 0.729 32.536 31.823 -0.027 0.000 0.987 34 V HN 0.050 nan 8.190 nan 0.000 0.436 35 Y N 3.608 123.967 120.300 0.098 0.000 2.536 35 Y HA 0.598 5.150 4.550 0.005 0.000 0.347 35 Y C 0.168 176.130 175.900 0.104 0.000 1.000 35 Y CA -0.951 57.204 58.100 0.092 0.000 1.051 35 Y CB 2.125 40.641 38.460 0.092 0.000 1.259 35 Y HN 0.426 nan 8.280 nan 0.000 0.468 36 I N 2.366 123.091 120.570 0.259 0.000 2.291 36 I HA 0.083 4.256 4.170 0.004 0.000 0.292 36 I C 0.976 177.192 176.117 0.164 0.000 1.064 36 I CA -0.115 61.293 61.300 0.180 0.000 1.269 36 I CB 1.122 39.193 38.000 0.119 0.000 1.418 36 I HN 0.859 nan 8.210 nan 0.000 0.485 37 T N 1.303 115.967 114.554 0.184 0.000 2.821 37 T HA -0.084 4.269 4.350 0.004 0.000 0.267 37 T C 0.499 175.223 174.700 0.041 0.000 1.046 37 T CA 0.949 63.137 62.100 0.146 0.000 1.139 37 T CB -0.104 68.943 68.868 0.298 0.000 0.871 37 T HN 0.735 nan 8.240 nan 0.000 0.454 38 D N -0.577 119.854 120.400 0.052 0.000 2.825 38 D HA 0.190 4.832 4.640 0.004 0.000 0.327 38 D C -0.120 176.168 176.300 -0.019 0.000 1.277 38 D CA -0.597 53.404 54.000 0.000 0.000 0.950 38 D CB 0.464 41.258 40.800 -0.011 0.000 1.438 38 D HN -0.185 nan 8.370 nan 0.000 0.526 39 D N -0.919 119.418 120.400 -0.105 0.000 2.117 39 D HA -0.106 4.537 4.640 0.004 0.000 0.197 39 D C 0.814 176.882 176.300 -0.387 0.000 0.987 39 D CA 1.465 55.286 54.000 -0.299 0.000 0.829 39 D CB -0.026 40.488 40.800 -0.477 0.000 0.961 39 D HN 0.415 nan 8.370 nan 0.000 0.460 40 Y N -0.435 119.924 120.300 0.099 0.000 2.507 40 Y HA 0.158 4.711 4.550 0.004 0.000 0.254 40 Y C 0.595 176.614 175.900 0.197 0.000 1.171 40 Y CA -0.345 57.840 58.100 0.142 0.000 1.238 40 Y CB 0.796 39.361 38.460 0.175 0.000 1.148 40 Y HN -0.160 nan 8.280 nan 0.000 0.525 41 T N -1.717 113.005 114.554 0.282 0.000 2.900 41 T HA 0.887 5.239 4.350 0.004 0.000 0.303 41 T C -0.927 173.921 174.700 0.246 0.000 1.142 41 T CA -0.797 61.484 62.100 0.303 0.000 1.007 41 T CB 2.161 71.242 68.868 0.356 0.000 1.156 41 T HN 0.041 nan 8.240 nan 0.000 0.490 42 A N 1.463 124.435 122.820 0.254 0.000 2.515 42 A HA 0.920 5.243 4.320 0.004 0.000 0.298 42 A C -0.059 177.664 177.584 0.232 0.000 1.059 42 A CA -0.646 51.529 52.037 0.230 0.000 0.698 42 A CB 1.645 20.757 19.000 0.186 0.000 1.289 42 A HN 1.640 nan 8.150 nan 0.000 0.404 43 T N -0.816 113.882 114.554 0.240 0.000 2.856 43 T HA 0.765 5.117 4.350 0.004 0.000 0.283 43 T C 0.049 174.872 174.700 0.205 0.000 1.008 43 T CA -0.032 62.199 62.100 0.219 0.000 0.997 43 T CB 1.661 70.678 68.868 0.249 0.000 0.992 43 T HN 1.639 nan 8.240 nan 0.000 0.454 44 G N 1.935 110.826 108.800 0.151 0.000 2.461 44 G HA2 0.659 4.622 3.960 0.004 0.000 0.323 44 G HA3 0.659 4.622 3.960 0.004 0.000 0.323 44 G C -1.313 173.626 174.900 0.066 0.000 1.229 44 G CA -0.856 44.313 45.100 0.114 0.000 0.941 44 G HN 0.738 nan 8.290 nan 0.000 0.477 45 I N 1.155 121.753 120.570 0.047 0.000 2.466 45 I HA 0.445 4.617 4.170 0.004 0.000 0.289 45 I C 0.647 176.763 176.117 -0.003 0.000 1.026 45 I CA -0.810 60.471 61.300 -0.031 0.000 1.078 45 I CB 2.306 40.249 38.000 -0.095 0.000 1.249 45 I HN 0.572 nan 8.210 nan 0.000 0.429 46 A N 4.923 127.735 122.820 -0.013 0.000 3.063 46 A HA 0.702 5.024 4.320 0.004 0.000 0.263 46 A C 0.604 178.186 177.584 -0.005 0.000 1.736 46 A CA 0.409 52.448 52.037 0.003 0.000 1.408 46 A CB -1.257 17.748 19.000 0.009 0.000 1.108 46 A HN 0.881 nan 8.150 nan 0.000 0.621 47 G N -0.572 108.229 108.800 0.002 0.000 3.021 47 G HA2 0.571 4.533 3.960 0.004 0.000 0.290 47 G HA3 0.571 4.533 3.960 0.004 0.000 0.290 47 G C 0.125 175.036 174.900 0.018 0.000 1.291 47 G CA 0.240 45.339 45.100 -0.001 0.000 0.834 47 G HN 0.718 nan 8.290 nan 0.000 0.564 48 T N -1.740 112.824 114.554 0.017 0.000 2.802 48 T HA 0.422 4.775 4.350 0.004 0.000 0.305 48 T C 1.874 176.604 174.700 0.050 0.000 1.053 48 T CA 0.989 63.105 62.100 0.027 0.000 1.058 48 T CB 1.076 69.956 68.868 0.020 0.000 0.988 48 T HN 1.405 nan 8.240 nan 0.000 0.539 49 A N 2.002 124.856 122.820 0.057 0.000 1.917 49 A HA 0.075 4.397 4.320 0.004 0.000 0.219 49 A C 2.716 180.357 177.584 0.096 0.000 1.182 49 A CA 2.264 54.354 52.037 0.088 0.000 0.633 49 A CB -1.600 17.446 19.000 0.076 0.000 0.819 49 A HN 1.339 nan 8.150 nan 0.000 0.448 50 A N -0.761 122.095 122.820 0.060 0.000 1.898 50 A HA 0.057 4.379 4.320 0.004 0.000 0.216 50 A C 2.224 179.835 177.584 0.044 0.000 1.181 50 A CA 1.649 53.711 52.037 0.043 0.000 0.620 50 A CB -0.918 18.099 19.000 0.028 0.000 0.819 50 A HN 0.416 nan 8.150 nan 0.000 0.442 51 V N 0.064 120.006 119.914 0.046 0.000 2.332 51 V HA -0.283 3.840 4.120 0.004 0.000 0.248 51 V C 3.052 179.197 176.094 0.085 0.000 1.055 51 V CA 2.020 64.348 62.300 0.046 0.000 1.038 51 V CB -1.328 30.502 31.823 0.010 0.000 0.651 51 V HN 0.610 nan 8.190 nan 0.000 0.450 52 A N 0.147 123.032 122.820 0.108 0.000 1.902 52 A HA -0.142 4.180 4.320 0.004 0.000 0.217 52 A C 2.335 180.022 177.584 0.172 0.000 1.181 52 A CA 2.286 54.437 52.037 0.190 0.000 0.623 52 A CB -0.625 18.531 19.000 0.260 0.000 0.818 52 A HN 0.425 nan 8.150 nan 0.000 0.443 53 V N -0.638 119.293 119.914 0.029 0.000 2.255 53 V HA -0.149 3.974 4.120 0.004 0.000 0.243 53 V C 2.313 178.311 176.094 -0.159 0.000 1.038 53 V CA 1.671 63.781 62.300 -0.316 0.000 1.008 53 V CB -1.112 30.551 31.823 -0.266 0.000 0.645 53 V HN 0.411 nan 8.190 nan 0.000 0.449 54 E N -0.024 120.152 120.200 -0.040 0.000 2.171 54 E HA -0.225 4.127 4.350 0.004 0.000 0.197 54 E C 1.913 178.529 176.600 0.027 0.000 0.997 54 E CA 1.680 58.073 56.400 -0.012 0.000 0.810 54 E CB -0.402 29.308 29.700 0.017 0.000 0.738 54 E HN 0.697 nan 8.360 nan 0.000 0.467 55 F N 1.006 120.920 119.950 -0.060 0.000 2.074 55 F HA -0.097 4.433 4.527 0.005 0.000 0.293 55 F C 2.334 178.123 175.800 -0.018 0.000 1.116 55 F CA 1.461 59.433 58.000 -0.046 0.000 1.212 55 F CB -0.311 38.656 39.000 -0.056 0.000 0.998 55 F HN -0.004 nan 8.300 nan 0.000 0.471 56 A N 0.673 123.548 122.820 0.093 0.000 1.892 56 A HA -0.281 4.042 4.320 0.004 0.000 0.218 56 A C 2.291 179.836 177.584 -0.065 0.000 1.188 56 A CA 2.075 54.132 52.037 0.033 0.000 0.631 56 A CB -1.052 18.004 19.000 0.094 0.000 0.822 56 A HN 0.492 nan 8.150 nan 0.000 0.447 57 R N -1.050 119.374 120.500 -0.126 0.000 2.094 57 R HA -0.196 4.147 4.340 0.004 0.000 0.239 57 R C 2.074 178.310 176.300 -0.106 0.000 1.137 57 R CA 1.948 57.978 56.100 -0.117 0.000 0.943 57 R CB -0.480 29.746 30.300 -0.122 0.000 0.850 57 R HN 0.447 nan 8.270 nan 0.000 0.433 58 L N -0.112 121.031 121.223 -0.134 0.000 2.017 58 L HA -0.198 4.145 4.340 0.004 0.000 0.208 58 L C 2.001 178.787 176.870 -0.140 0.000 1.073 58 L CA 1.814 56.567 54.840 -0.146 0.000 0.745 58 L CB -1.023 40.927 42.059 -0.182 0.000 0.894 58 L HN 0.260 nan 8.230 nan 0.000 0.432 59 Y N 0.258 120.339 120.300 -0.366 0.000 2.181 59 Y HA -0.181 4.371 4.550 0.005 0.000 0.288 59 Y C 2.399 178.198 175.900 -0.168 0.000 1.146 59 Y CA 1.579 59.487 58.100 -0.320 0.000 1.164 59 Y CB -0.724 37.496 38.460 -0.399 0.000 0.982 59 Y HN 0.257 nan 8.280 nan 0.000 0.515 60 A N -0.829 121.908 122.820 -0.139 0.000 1.902 60 A HA -0.147 4.176 4.320 0.004 0.000 0.217 60 A C 2.420 179.911 177.584 -0.155 0.000 1.181 60 A CA 1.962 53.897 52.037 -0.169 0.000 0.623 60 A CB -1.316 17.647 19.000 -0.062 0.000 0.818 60 A HN 0.312 nan 8.150 nan 0.000 0.443 61 V N 0.093 119.938 119.914 -0.115 0.000 2.295 61 V HA -0.258 3.865 4.120 0.004 0.000 0.246 61 V C 2.524 178.576 176.094 -0.071 0.000 1.049 61 V CA 2.219 64.472 62.300 -0.078 0.000 1.024 61 V CB -0.705 31.070 31.823 -0.080 0.000 0.648 61 V HN 0.593 nan 8.190 nan 0.000 0.447 62 E N -0.120 120.004 120.200 -0.127 0.000 2.038 62 E HA -0.230 4.123 4.350 0.004 0.000 0.195 62 E C 2.270 178.825 176.600 -0.073 0.000 1.000 62 E CA 1.641 57.981 56.400 -0.099 0.000 0.803 62 E CB -0.246 29.377 29.700 -0.129 0.000 0.750 62 E HN 0.507 nan 8.360 nan 0.000 0.448 63 L N 0.484 121.557 121.223 -0.251 0.000 1.990 63 L HA -0.255 4.087 4.340 0.004 0.000 0.213 63 L C 2.757 179.609 176.870 -0.030 0.000 1.072 63 L CA 1.829 56.541 54.840 -0.214 0.000 0.755 63 L CB -0.587 41.250 42.059 -0.370 0.000 0.889 63 L HN 0.216 nan 8.230 nan 0.000 0.432 64 E N -0.664 119.516 120.200 -0.033 0.000 2.051 64 E HA -0.293 4.059 4.350 0.004 0.000 0.192 64 E C 2.262 178.893 176.600 0.051 0.000 0.991 64 E CA 1.186 57.592 56.400 0.009 0.000 0.799 64 E CB -0.231 29.464 29.700 -0.009 0.000 0.748 64 E HN 0.442 nan 8.360 nan 0.000 0.449 65 H N -0.607 118.449 119.070 -0.023 0.000 2.292 65 H HA -0.266 4.293 4.556 0.004 0.000 0.292 65 H C 2.029 177.366 175.328 0.015 0.000 1.100 65 H CA 2.264 58.305 56.048 -0.012 0.000 1.238 65 H CB -0.441 29.311 29.762 -0.015 0.000 1.355 65 H HN 0.422 nan 8.280 nan 0.000 0.484 66 Y N 1.371 121.664 120.300 -0.013 0.000 2.181 66 Y HA -0.211 4.342 4.550 0.004 0.000 0.288 66 Y C 2.830 178.672 175.900 -0.096 0.000 1.146 66 Y CA 2.105 60.163 58.100 -0.070 0.000 1.164 66 Y CB -0.297 38.144 38.460 -0.032 0.000 0.982 66 Y HN 0.348 nan 8.280 nan 0.000 0.515 67 E N 0.260 120.507 120.200 0.079 0.000 2.077 67 E HA -0.230 4.123 4.350 0.004 0.000 0.193 67 E C 2.050 178.577 176.600 -0.122 0.000 0.989 67 E CA 1.448 57.850 56.400 0.002 0.000 0.800 67 E CB -0.068 29.668 29.700 0.060 0.000 0.746 67 E HN 0.503 nan 8.360 nan 0.000 0.452 68 K N 0.177 120.498 120.400 -0.130 0.000 2.097 68 K HA -0.118 4.204 4.320 0.004 0.000 0.206 68 K C 2.293 178.768 176.600 -0.209 0.000 1.049 68 K CA 1.079 57.279 56.287 -0.145 0.000 0.933 68 K CB -0.080 32.343 32.500 -0.128 0.000 0.717 68 K HN 0.232 nan 8.250 nan 0.000 0.442 69 L N 0.790 121.823 121.223 -0.317 0.000 2.072 69 L HA -0.138 4.205 4.340 0.004 0.000 0.205 69 L C 1.770 178.453 176.870 -0.312 0.000 1.079 69 L CA 1.068 55.711 54.840 -0.329 0.000 0.752 69 L CB -0.077 41.736 42.059 -0.410 0.000 0.906 69 L HN 0.147 nan 8.230 nan 0.000 0.436 70 E N -0.903 119.041 120.200 -0.426 0.000 2.498 70 E HA 0.145 4.498 4.350 0.004 0.000 0.203 70 E C 1.483 177.955 176.600 -0.213 0.000 1.013 70 E CA 0.738 56.907 56.400 -0.385 0.000 0.927 70 E CB 1.068 30.350 29.700 -0.696 0.000 1.012 70 E HN 0.432 nan 8.360 nan 0.000 0.482 71 G N 1.238 109.941 108.800 -0.161 0.000 2.320 71 G HA2 -0.318 3.645 3.960 0.004 0.000 0.242 71 G HA3 -0.318 3.645 3.960 0.004 0.000 0.242 71 G C 0.550 175.437 174.900 -0.021 0.000 1.033 71 G CA 0.558 45.614 45.100 -0.074 0.000 0.620 71 G HN 0.340 nan 8.290 nan 0.000 0.517 72 V N -2.646 117.268 119.914 0.000 0.000 3.040 72 V HA 0.910 5.032 4.120 0.004 0.000 0.312 72 V C -2.695 173.512 176.094 0.188 0.000 1.115 72 V CA -2.552 59.803 62.300 0.092 0.000 0.998 72 V CB 2.017 33.911 31.823 0.119 0.000 1.042 72 V HN 0.091 nan 8.190 nan 0.000 0.433 73 P HA 0.415 nan 4.420 nan 0.000 0.274 73 P C -0.280 177.101 177.300 0.135 0.000 1.237 73 P CA -0.460 62.745 63.100 0.176 0.000 0.793 73 P CB 0.467 32.232 31.700 0.109 0.000 0.977 74 L N 0.681 121.866 121.223 -0.063 0.000 2.483 74 L HA 0.107 4.449 4.340 0.004 0.000 0.275 74 L C 1.407 178.185 176.870 -0.153 0.000 1.220 74 L CA 0.112 54.787 54.840 -0.275 0.000 0.833 74 L CB -0.293 41.474 42.059 -0.487 0.000 1.102 74 L HN 0.490 nan 8.230 nan 0.000 0.490 75 T N -1.635 112.832 114.554 -0.146 0.000 2.813 75 T HA 0.019 4.372 4.350 0.004 0.000 0.297 75 T C 0.901 175.550 174.700 -0.085 0.000 1.036 75 T CA -0.301 61.725 62.100 -0.124 0.000 1.044 75 T CB 0.472 69.305 68.868 -0.059 0.000 0.993 75 T HN 0.430 nan 8.240 nan 0.000 0.535 76 F N 1.686 121.538 119.950 -0.162 0.000 2.126 76 F HA -0.016 4.514 4.527 0.004 0.000 0.299 76 F C 2.656 178.379 175.800 -0.129 0.000 1.096 76 F CA 1.855 59.784 58.000 -0.118 0.000 1.255 76 F CB -1.076 37.863 39.000 -0.102 0.000 0.997 76 F HN 0.783 nan 8.300 nan 0.000 0.479 77 A N 0.217 122.990 122.820 -0.077 0.000 1.917 77 A HA -0.168 4.155 4.320 0.004 0.000 0.219 77 A C 2.538 179.941 177.584 -0.301 0.000 1.182 77 A CA 1.985 53.898 52.037 -0.207 0.000 0.633 77 A CB -1.838 17.100 19.000 -0.105 0.000 0.819 77 A HN 0.518 nan 8.150 nan 0.000 0.448 78 G N -0.354 108.300 108.800 -0.244 0.000 2.446 78 G HA2 -0.267 3.695 3.960 0.004 0.000 0.217 78 G HA3 -0.267 3.695 3.960 0.004 0.000 0.217 78 G C 1.652 176.375 174.900 -0.296 0.000 1.168 78 G CA 1.172 46.112 45.100 -0.266 0.000 0.771 78 G HN 0.605 nan 8.290 nan 0.000 0.551 79 K N 0.022 120.226 120.400 -0.327 0.000 2.020 79 K HA -0.090 4.232 4.320 0.004 0.000 0.212 79 K C 2.448 178.905 176.600 -0.239 0.000 1.050 79 K CA 1.404 57.525 56.287 -0.278 0.000 0.929 79 K CB -0.350 31.947 32.500 -0.339 0.000 0.714 79 K HN 0.341 nan 8.250 nan 0.000 0.443 80 I N 1.302 121.587 120.570 -0.474 0.000 2.226 80 I HA -0.305 3.868 4.170 0.004 0.000 0.245 80 I C 2.321 178.227 176.117 -0.352 0.000 1.100 80 I CA 1.032 62.070 61.300 -0.437 0.000 1.374 80 I CB -0.398 37.197 38.000 -0.676 0.000 1.057 80 I HN 0.233 nan 8.210 nan 0.000 0.413 81 N N 1.103 119.579 118.700 -0.374 0.000 2.018 81 N HA -0.206 4.537 4.740 0.004 0.000 0.196 81 N C 1.934 177.380 175.510 -0.107 0.000 1.043 81 N CA 1.581 54.477 53.050 -0.257 0.000 0.856 81 N CB -0.068 38.294 38.487 -0.209 0.000 1.042 81 N HN 0.053 nan 8.380 nan 0.000 0.423 82 R N 0.674 121.126 120.500 -0.079 0.000 2.117 82 R HA -0.101 4.242 4.340 0.004 0.000 0.243 82 R C 2.203 178.545 176.300 0.070 0.000 1.143 82 R CA 0.542 56.643 56.100 0.001 0.000 0.968 82 R CB -1.418 28.877 30.300 -0.008 0.000 0.863 82 R HN 0.404 nan 8.270 nan 0.000 0.444 83 L N 0.317 121.599 121.223 0.099 0.000 1.989 83 L HA -0.183 4.159 4.340 0.004 0.000 0.211 83 L C 2.247 179.115 176.870 -0.002 0.000 1.071 83 L CA 1.876 56.687 54.840 -0.049 0.000 0.749 83 L CB -0.541 41.423 42.059 -0.158 0.000 0.890 83 L HN 0.206 nan 8.230 nan 0.000 0.431 84 A N -0.043 122.855 122.820 0.129 0.000 1.902 84 A HA -0.218 4.105 4.320 0.004 0.000 0.217 84 A C 2.086 179.761 177.584 0.152 0.000 1.181 84 A CA 1.638 53.857 52.037 0.303 0.000 0.623 84 A CB -0.672 18.526 19.000 0.329 0.000 0.818 84 A HN 0.480 nan 8.150 nan 0.000 0.443 85 I N -0.891 119.729 120.570 0.083 0.000 2.163 85 I HA -0.328 3.844 4.170 0.004 0.000 0.243 85 I C 2.728 178.870 176.117 0.043 0.000 1.085 85 I CA 2.035 63.371 61.300 0.059 0.000 1.347 85 I CB -0.260 37.760 38.000 0.033 0.000 1.044 85 I HN 0.522 nan 8.210 nan 0.000 0.408 86 M N 0.425 120.039 119.600 0.025 0.000 2.080 86 M HA -0.220 4.263 4.480 0.004 0.000 0.260 86 M C 2.310 178.642 176.300 0.053 0.000 1.068 86 M CA 1.943 57.253 55.300 0.017 0.000 1.109 86 M CB -0.085 32.492 32.600 -0.037 0.000 1.342 86 M HN 0.027 nan 8.290 nan 0.000 0.405 87 V N 0.828 120.752 119.914 0.016 0.000 2.255 87 V HA -0.319 3.804 4.120 0.004 0.000 0.247 87 V C 2.383 178.479 176.094 0.003 0.000 1.051 87 V CA 2.339 64.608 62.300 -0.051 0.000 1.018 87 V CB -0.883 30.747 31.823 -0.322 0.000 0.641 87 V HN 0.522 nan 8.190 nan 0.000 0.445 88 R N 0.016 120.544 120.500 0.048 0.000 2.127 88 R HA -0.114 4.228 4.340 0.004 0.000 0.238 88 R C 2.403 178.726 176.300 0.039 0.000 1.134 88 R CA 1.288 57.423 56.100 0.059 0.000 0.975 88 R CB -0.759 29.592 30.300 0.085 0.000 0.865 88 R HN 0.624 nan 8.270 nan 0.000 0.447 89 G N 0.830 109.652 108.800 0.037 0.000 2.432 89 G HA2 -0.230 3.732 3.960 0.004 0.000 0.219 89 G HA3 -0.230 3.732 3.960 0.004 0.000 0.219 89 G C 1.169 176.084 174.900 0.025 0.000 1.135 89 G CA 0.583 45.701 45.100 0.029 0.000 0.767 89 G HN 0.257 nan 8.290 nan 0.000 0.550 90 N N -0.109 118.609 118.700 0.029 0.000 2.424 90 N HA 0.134 4.877 4.740 0.004 0.000 0.178 90 N C 1.978 177.492 175.510 0.006 0.000 1.060 90 N CA 0.165 53.228 53.050 0.023 0.000 0.901 90 N CB 0.182 38.694 38.487 0.040 0.000 0.979 90 N HN 0.278 nan 8.380 nan 0.000 0.451 91 L N -0.066 121.160 121.223 0.005 0.000 2.375 91 L HA 0.188 4.531 4.340 0.004 0.000 0.215 91 L C 2.149 179.024 176.870 0.009 0.000 1.108 91 L CA 0.220 55.062 54.840 0.003 0.000 0.830 91 L CB -0.167 41.896 42.059 0.006 0.000 0.959 91 L HN 0.049 nan 8.230 nan 0.000 0.457 92 A N 0.767 123.595 122.820 0.014 0.000 1.841 92 A HA 0.052 4.375 4.320 0.004 0.000 0.214 92 A C 1.700 179.290 177.584 0.009 0.000 1.195 92 A CA 1.035 53.080 52.037 0.013 0.000 0.611 92 A CB -0.690 18.320 19.000 0.017 0.000 0.835 92 A HN 0.310 nan 8.150 nan 0.000 0.443 100 A N 1.623 124.378 122.820 -0.107 0.000 2.506 100 A HA 0.664 4.986 4.320 0.004 0.000 0.320 100 A C -0.364 177.081 177.584 -0.232 0.000 1.424 100 A CA -0.171 51.772 52.037 -0.157 0.000 1.044 100 A CB 0.141 19.028 19.000 -0.188 0.000 1.140 100 A HN 0.235 nan 8.150 nan 0.000 0.538 101 L N 4.670 125.800 121.223 -0.155 0.000 2.257 101 L HA 0.430 4.773 4.340 0.004 0.000 0.290 101 L C -2.180 174.611 176.870 -0.130 0.000 1.044 101 L CA -2.064 52.694 54.840 -0.137 0.000 0.810 101 L CB 0.601 42.653 42.059 -0.012 0.000 1.193 101 L HN 0.382 nan 8.230 nan 0.000 0.425 102 P HA 0.349 nan 4.420 nan 0.000 0.276 102 P C -0.785 176.577 177.300 0.103 0.000 1.252 102 P CA -0.588 62.414 63.100 -0.163 0.000 0.802 102 P CB 1.316 32.798 31.700 -0.363 0.000 1.035 103 L N 2.045 123.337 121.223 0.116 0.000 2.376 103 L HA 0.483 4.826 4.340 0.004 0.000 0.275 103 L C -1.174 175.806 176.870 0.182 0.000 0.987 103 L CA -1.073 53.868 54.840 0.169 0.000 0.828 103 L CB 1.649 43.782 42.059 0.123 0.000 1.249 103 L HN 0.269 nan 8.230 nan 0.000 0.409 104 L N 4.812 126.170 121.223 0.224 0.000 2.313 104 L HA 0.795 5.137 4.340 0.004 0.000 0.283 104 L C -0.437 176.576 176.870 0.239 0.000 1.013 104 L CA 0.040 55.015 54.840 0.225 0.000 0.816 104 L CB 1.638 43.836 42.059 0.232 0.000 1.236 104 L HN 0.641 nan 8.230 nan 0.000 0.419 105 A N 3.384 126.346 122.820 0.237 0.000 2.330 105 A HA 0.945 5.268 4.320 0.004 0.000 0.327 105 A C -0.190 177.567 177.584 0.288 0.000 1.155 105 A CA 0.130 52.305 52.037 0.230 0.000 0.803 105 A CB 1.219 20.331 19.000 0.188 0.000 1.208 105 A HN 0.975 nan 8.150 nan 0.000 0.477 106 G N -0.599 108.362 108.800 0.269 0.000 2.684 106 G HA2 0.528 4.491 3.960 0.004 0.000 0.290 106 G HA3 0.528 4.491 3.960 0.004 0.000 0.290 106 G C -2.087 172.867 174.900 0.090 0.000 1.425 106 G CA -0.400 44.885 45.100 0.308 0.000 0.822 106 G HN 0.780 nan 8.290 nan 0.000 0.482 107 Y N 0.706 120.999 120.300 -0.011 0.000 2.350 107 Y HA 0.525 5.077 4.550 0.004 0.000 0.338 107 Y C -0.979 174.752 175.900 -0.282 0.000 0.961 107 Y CA -0.803 57.196 58.100 -0.169 0.000 1.100 107 Y CB 2.297 40.714 38.460 -0.071 0.000 1.179 107 Y HN 0.455 nan 8.280 nan 0.000 0.454 108 D N 6.631 126.662 120.400 -0.615 0.000 2.428 108 D HA 0.146 4.788 4.640 0.004 0.000 0.221 108 D C 1.218 177.310 176.300 -0.348 0.000 1.123 108 D CA -0.190 53.547 54.000 -0.438 0.000 0.869 108 D CB 0.475 40.981 40.800 -0.490 0.000 1.032 108 D HN 0.648 nan 8.370 nan 0.000 0.506 109 I N 1.298 121.766 120.570 -0.170 0.000 2.315 109 I HA -0.177 3.995 4.170 0.004 0.000 0.248 109 I C 0.983 177.170 176.117 0.118 0.000 1.117 109 I CA 0.816 62.105 61.300 -0.018 0.000 1.404 109 I CB -0.604 37.355 38.000 -0.067 0.000 1.071 109 I HN 0.265 nan 8.210 nan 0.000 0.419 110 H N 2.142 121.163 119.070 -0.081 0.000 2.567 110 H HA 0.326 4.885 4.556 0.004 0.000 0.276 110 H C 1.088 176.369 175.328 -0.078 0.000 1.016 110 H CA -0.140 55.877 56.048 -0.053 0.000 1.186 110 H CB -0.742 29.007 29.762 -0.020 0.000 1.351 110 H HN 0.466 nan 8.280 nan 0.000 0.605 111 A N 0.478 123.284 122.820 -0.024 0.000 2.425 111 A HA 0.256 4.579 4.320 0.004 0.000 0.249 111 A C 1.621 179.163 177.584 -0.070 0.000 1.084 111 A CA 0.236 52.218 52.037 -0.090 0.000 0.781 111 A CB 0.378 19.248 19.000 -0.216 0.000 1.019 111 A HN 0.452 nan 8.150 nan 0.000 0.490 112 S N 1.294 116.962 115.700 -0.055 0.000 2.356 112 S HA -0.135 4.338 4.470 0.004 0.000 0.223 112 S C 0.603 175.176 174.600 -0.046 0.000 1.032 112 S CA 1.415 59.590 58.200 -0.041 0.000 1.005 112 S CB -0.340 62.841 63.200 -0.032 0.000 0.867 112 S HN 0.793 nan 8.310 nan 0.000 0.449 113 D N 2.465 122.827 120.400 -0.064 0.000 2.373 113 D HA 0.417 5.059 4.640 0.004 0.000 0.227 113 D C -2.198 174.049 176.300 -0.087 0.000 1.091 113 D CA -2.711 51.254 54.000 -0.059 0.000 0.840 113 D CB 1.626 42.395 40.800 -0.052 0.000 1.060 113 D HN -0.033 nan 8.370 nan 0.000 0.502 114 P HA -0.081 nan 4.420 nan 0.000 0.226 114 P C 1.210 178.507 177.300 -0.006 0.000 1.153 114 P CA 0.616 63.708 63.100 -0.013 0.000 0.777 114 P CB 0.406 32.149 31.700 0.072 0.000 0.794 115 Q N -0.206 119.582 119.800 -0.021 0.000 2.079 115 Q HA -0.037 4.306 4.340 0.004 0.000 0.200 115 Q C 1.277 177.239 176.000 -0.064 0.000 0.974 115 Q CA 1.653 57.448 55.803 -0.013 0.000 0.840 115 Q CB -0.604 28.131 28.738 -0.005 0.000 0.898 115 Q HN 0.335 nan 8.270 nan 0.000 0.430 116 S N -1.174 114.464 115.700 -0.104 0.000 2.484 116 S HA 0.574 5.047 4.470 0.004 0.000 0.242 116 S C 0.722 175.177 174.600 -0.242 0.000 1.158 116 S CA 0.031 58.150 58.200 -0.135 0.000 1.162 116 S CB 0.859 64.006 63.200 -0.088 0.000 0.850 116 S HN 0.227 nan 8.310 nan 0.000 0.477 117 A N 0.863 123.450 122.820 -0.388 0.000 2.275 117 A HA 0.602 4.924 4.320 0.004 0.000 0.212 117 A C 1.272 178.421 177.584 -0.725 0.000 1.201 117 A CA 0.083 51.706 52.037 -0.691 0.000 0.843 117 A CB -0.555 17.707 19.000 -1.230 0.000 0.873 117 A HN 0.717 nan 8.150 nan 0.000 0.492 118 G N 0.165 108.711 108.800 -0.423 0.000 2.491 118 G HA2 0.456 4.419 3.960 0.004 0.000 0.242 118 G HA3 0.456 4.419 3.960 0.004 0.000 0.242 118 G C -0.167 174.577 174.900 -0.260 0.000 1.266 118 G CA -0.332 44.612 45.100 -0.260 0.000 0.844 118 G HN 0.242 nan 8.290 nan 0.000 0.571 119 R N 1.052 121.421 120.500 -0.218 0.000 2.621 119 R HA 0.430 4.773 4.340 0.004 0.000 0.284 119 R C -0.977 175.336 176.300 0.021 0.000 0.998 119 R CA -0.674 55.313 56.100 -0.188 0.000 0.895 119 R CB 2.207 32.168 30.300 -0.565 0.000 1.195 119 R HN 0.471 nan 8.270 nan 0.000 0.450 120 I N 2.361 122.972 120.570 0.067 0.000 2.466 120 I HA 0.445 4.617 4.170 0.004 0.000 0.289 120 I C -0.504 175.695 176.117 0.138 0.000 1.026 120 I CA -1.130 60.241 61.300 0.118 0.000 1.078 120 I CB 2.406 40.450 38.000 0.074 0.000 1.249 120 I HN 0.085 nan 8.210 nan 0.000 0.429 121 V N 4.757 124.775 119.914 0.174 0.000 2.588 121 V HA 0.552 4.674 4.120 0.004 0.000 0.304 121 V C -0.124 176.041 176.094 0.118 0.000 1.042 121 V CA -0.397 61.984 62.300 0.136 0.000 0.877 121 V CB 2.121 34.040 31.823 0.159 0.000 0.996 121 V HN 0.913 nan 8.190 nan 0.000 0.425 122 S N 3.540 119.247 115.700 0.012 0.000 2.671 122 S HA 0.899 5.372 4.470 0.004 0.000 0.299 122 S C -1.242 173.314 174.600 -0.072 0.000 1.116 122 S CA -0.698 57.559 58.200 0.094 0.000 0.912 122 S CB 2.123 65.360 63.200 0.061 0.000 1.130 122 S HN 0.281 nan 8.310 nan 0.000 0.501 123 F N 1.188 121.160 119.950 0.037 0.000 2.551 123 F HA 0.474 5.003 4.527 0.004 0.000 0.316 123 F C 0.154 175.953 175.800 -0.001 0.000 1.089 123 F CA -0.834 57.186 58.000 0.034 0.000 0.915 123 F CB 1.654 40.671 39.000 0.029 0.000 1.186 123 F HN 0.783 nan 8.300 nan 0.000 0.456 124 D N 1.120 121.592 120.400 0.121 0.000 2.451 124 D HA 0.398 5.041 4.640 0.004 0.000 0.259 124 D C 1.154 177.494 176.300 0.067 0.000 1.201 124 D CA -0.292 53.739 54.000 0.052 0.000 1.028 124 D CB 0.432 41.225 40.800 -0.012 0.000 1.095 124 D HN 0.551 nan 8.370 nan 0.000 0.539 125 A N 0.123 122.960 122.820 0.028 0.000 1.958 125 A HA -0.058 4.265 4.320 0.004 0.000 0.221 125 A C 2.006 179.607 177.584 0.028 0.000 1.178 125 A CA 2.450 54.499 52.037 0.020 0.000 0.642 125 A CB -1.253 17.749 19.000 0.004 0.000 0.816 125 A HN 0.770 nan 8.150 nan 0.000 0.453 126 A N -2.008 120.832 122.820 0.033 0.000 2.379 126 A HA 0.459 4.782 4.320 0.004 0.000 0.236 126 A C 1.555 179.184 177.584 0.075 0.000 1.272 126 A CA 0.970 53.030 52.037 0.038 0.000 0.886 126 A CB -0.999 18.012 19.000 0.019 0.000 0.962 126 A HN 1.974 nan 8.150 nan 0.000 0.504 127 G N -1.320 107.555 108.800 0.126 0.000 2.147 127 G HA2 -0.038 3.924 3.960 0.004 0.000 0.244 127 G HA3 -0.038 3.924 3.960 0.004 0.000 0.244 127 G C 0.547 175.645 174.900 0.329 0.000 1.005 127 G CA 0.150 45.384 45.100 0.223 0.000 0.713 127 G HN 1.408 nan 8.290 nan 0.000 0.515 128 G N 0.137 109.056 108.800 0.198 0.000 2.332 128 G HA2 0.567 4.529 3.960 0.004 0.000 0.310 128 G HA3 0.567 4.529 3.960 0.004 0.000 0.310 128 G C 0.705 175.552 174.900 -0.088 0.000 1.123 128 G CA -0.243 44.893 45.100 0.061 0.000 0.873 128 G HN 0.829 nan 8.290 nan 0.000 0.460 129 W N 1.451 122.562 121.300 -0.315 0.000 2.183 129 W HA 0.547 5.209 4.660 0.004 0.000 0.348 129 W C -0.596 175.668 176.519 -0.426 0.000 1.257 129 W CA -1.204 55.671 57.345 -0.783 0.000 1.324 129 W CB 0.415 29.414 29.460 -0.768 0.000 1.144 129 W HN 0.480 nan 8.180 nan 0.000 0.622 130 N N 0.944 119.494 118.700 -0.250 0.000 2.493 130 N HA 0.315 5.057 4.740 0.004 0.000 0.279 130 N C -1.569 173.935 175.510 -0.010 0.000 1.082 130 N CA -0.611 52.306 53.050 -0.221 0.000 0.963 130 N CB 1.871 40.229 38.487 -0.215 0.000 1.627 130 N HN 0.316 nan 8.380 nan 0.000 0.499 131 I N 2.147 122.748 120.570 0.051 0.000 2.365 131 I HA 0.198 4.370 4.170 0.004 0.000 0.291 131 I C -0.067 176.052 176.117 0.004 0.000 1.004 131 I CA -0.505 60.853 61.300 0.098 0.000 1.311 131 I CB 1.255 39.360 38.000 0.175 0.000 1.401 131 I HN 0.387 nan 8.210 nan 0.000 0.491 132 E N 6.092 126.290 120.200 -0.004 0.000 2.152 132 E HA 0.167 4.519 4.350 0.004 0.000 0.285 132 E C -0.029 176.530 176.600 -0.069 0.000 1.043 132 E CA 0.008 56.372 56.400 -0.060 0.000 0.839 132 E CB 1.067 30.726 29.700 -0.069 0.000 1.069 132 E HN 0.522 nan 8.360 nan 0.000 0.399 133 E N 1.556 121.702 120.200 -0.089 0.000 2.498 133 E HA 0.036 4.388 4.350 0.004 0.000 0.203 133 E C 0.685 177.223 176.600 -0.104 0.000 1.013 133 E CA 0.024 56.379 56.400 -0.074 0.000 0.927 133 E CB 0.516 30.183 29.700 -0.054 0.000 1.012 133 E HN 0.398 nan 8.360 nan 0.000 0.482 134 E N -0.104 119.981 120.200 -0.192 0.000 2.481 134 E HA 0.005 4.357 4.350 0.004 0.000 0.195 134 E C 1.131 177.499 176.600 -0.387 0.000 1.047 134 E CA 0.490 56.711 56.400 -0.298 0.000 0.867 134 E CB 0.464 29.883 29.700 -0.468 0.000 0.858 134 E HN 0.385 nan 8.360 nan 0.000 0.513 135 G N 0.856 109.495 108.800 -0.269 0.000 2.258 135 G HA2 -0.287 3.676 3.960 0.004 0.000 0.233 135 G HA3 -0.287 3.676 3.960 0.004 0.000 0.233 135 G C 0.023 174.775 174.900 -0.246 0.000 1.006 135 G CA 0.567 45.561 45.100 -0.176 0.000 0.620 135 G HN 0.337 nan 8.290 nan 0.000 0.511 136 Y N -1.445 118.658 120.300 -0.328 0.000 2.677 136 Y HA 0.907 5.460 4.550 0.005 0.000 0.334 136 Y C -0.421 175.411 175.900 -0.114 0.000 1.154 136 Y CA -1.150 56.815 58.100 -0.224 0.000 1.070 136 Y CB 1.254 39.525 38.460 -0.314 0.000 1.294 136 Y HN 0.455 nan 8.280 nan 0.000 0.475 137 Q N 1.034 120.938 119.800 0.173 0.000 2.647 137 Q HA 0.809 5.152 4.340 0.004 0.000 0.283 137 Q C -2.169 173.907 176.000 0.127 0.000 0.943 137 Q CA -0.197 55.670 55.803 0.106 0.000 0.813 137 Q CB 2.327 31.085 28.738 0.034 0.000 1.477 137 Q HN 1.368 nan 8.270 nan 0.000 0.393 138 A N 0.916 123.794 122.820 0.096 0.000 2.574 138 A HA 0.840 5.162 4.320 0.004 0.000 0.297 138 A C -1.358 176.261 177.584 0.058 0.000 1.062 138 A CA 0.000 52.086 52.037 0.081 0.000 0.686 138 A CB 1.251 20.301 19.000 0.083 0.000 1.285 138 A HN 1.368 nan 8.150 nan 0.000 0.403 139 V N -0.968 118.979 119.914 0.055 0.000 3.040 139 V HA 1.039 5.161 4.120 0.004 0.000 0.312 139 V C 0.324 176.439 176.094 0.035 0.000 1.115 139 V CA 0.090 62.414 62.300 0.040 0.000 0.998 139 V CB 0.977 32.825 31.823 0.042 0.000 1.042 139 V HN 2.950 nan 8.190 nan 0.000 0.433 140 G N 2.156 110.970 108.800 0.023 0.000 2.498 140 G HA2 0.065 4.028 3.960 0.004 0.000 0.651 140 G HA3 0.065 4.028 3.960 0.004 0.000 0.651 140 G C 0.547 175.465 174.900 0.029 0.000 1.284 140 G CA 0.400 45.514 45.100 0.025 0.000 0.950 140 G HN 2.257 nan 8.290 nan 0.000 0.511 141 S N -1.123 114.601 115.700 0.040 0.000 2.382 141 S HA 0.121 4.594 4.470 0.004 0.000 0.228 141 S C 2.279 176.941 174.600 0.104 0.000 1.027 141 S CA 2.041 60.275 58.200 0.056 0.000 0.991 141 S CB -0.233 63.003 63.200 0.060 0.000 0.823 141 S HN 2.153 nan 8.310 nan 0.000 0.469 142 G N 1.354 110.236 108.800 0.137 0.000 3.181 142 G HA2 0.173 4.136 3.960 0.004 0.000 0.219 142 G HA3 0.173 4.136 3.960 0.004 0.000 0.219 142 G C 1.347 176.350 174.900 0.172 0.000 1.182 142 G CA 0.428 45.688 45.100 0.266 0.000 0.791 142 G HN 0.669 nan 8.290 nan 0.000 0.537 143 S N 0.356 116.088 115.700 0.054 0.000 2.383 143 S HA -0.062 4.411 4.470 0.004 0.000 0.229 143 S C 2.198 176.781 174.600 -0.028 0.000 1.030 143 S CA 0.531 58.745 58.200 0.024 0.000 1.002 143 S CB -0.303 62.903 63.200 0.009 0.000 0.829 143 S HN 0.231 nan 8.310 nan 0.000 0.467 144 L N -0.382 120.736 121.223 -0.175 0.000 2.027 144 L HA -0.025 4.317 4.340 0.004 0.000 0.206 144 L C 2.576 179.297 176.870 -0.249 0.000 1.074 144 L CA 1.700 56.367 54.840 -0.288 0.000 0.745 144 L CB -0.861 40.884 42.059 -0.524 0.000 0.898 144 L HN 0.326 nan 8.230 nan 0.000 0.433 145 F N 0.127 120.083 119.950 0.009 0.000 2.146 145 F HA -0.130 4.400 4.527 0.004 0.000 0.298 145 F C 2.685 178.487 175.800 0.004 0.000 1.096 145 F CA 1.005 59.008 58.000 0.005 0.000 1.275 145 F CB -1.161 37.837 39.000 -0.003 0.000 1.008 145 F HN 0.014 nan 8.300 nan 0.000 0.480 146 A N 0.281 123.213 122.820 0.186 0.000 1.877 146 A HA -0.208 4.114 4.320 0.004 0.000 0.216 146 A C 2.263 179.866 177.584 0.033 0.000 1.186 146 A CA 1.769 53.868 52.037 0.103 0.000 0.620 146 A CB -0.736 18.321 19.000 0.095 0.000 0.822 146 A HN 0.316 nan 8.150 nan 0.000 0.443 147 K N -0.284 120.141 120.400 0.042 0.000 2.063 147 K HA -0.096 4.227 4.320 0.004 0.000 0.208 147 K C 2.343 178.942 176.600 -0.003 0.000 1.048 147 K CA 1.564 57.884 56.287 0.054 0.000 0.928 147 K CB -0.186 32.394 32.500 0.133 0.000 0.713 147 K HN 0.434 nan 8.250 nan 0.000 0.442 148 S N 0.182 115.894 115.700 0.020 0.000 2.402 148 S HA -0.114 4.359 4.470 0.004 0.000 0.229 148 S C 1.939 176.542 174.600 0.005 0.000 1.021 148 S CA 1.223 59.437 58.200 0.024 0.000 0.974 148 S CB -0.078 63.146 63.200 0.041 0.000 0.800 148 S HN 0.350 nan 8.310 nan 0.000 0.484 149 S N 1.545 117.250 115.700 0.009 0.000 2.355 149 S HA -0.023 4.450 4.470 0.004 0.000 0.222 149 S C 1.936 176.484 174.600 -0.087 0.000 1.031 149 S CA 0.996 59.194 58.200 -0.003 0.000 0.993 149 S CB -0.345 62.878 63.200 0.038 0.000 0.859 149 S HN 0.438 nan 8.310 nan 0.000 0.453 150 M N 1.012 120.483 119.600 -0.213 0.000 2.149 150 M HA -0.133 4.350 4.480 0.004 0.000 0.261 150 M C 2.354 178.368 176.300 -0.476 0.000 1.064 150 M CA 1.723 56.759 55.300 -0.441 0.000 1.102 150 M CB -0.433 31.654 32.600 -0.855 0.000 1.369 150 M HN 0.358 nan 8.290 nan 0.000 0.408 151 K N 0.613 120.788 120.400 -0.377 0.000 2.059 151 K HA -0.206 4.116 4.320 0.004 0.000 0.212 151 K C 1.885 178.498 176.600 0.021 0.000 1.050 151 K CA 1.459 57.704 56.287 -0.069 0.000 0.927 151 K CB 0.106 32.641 32.500 0.059 0.000 0.714 151 K HN 0.159 nan 8.250 nan 0.000 0.447 152 K N 0.132 120.533 120.400 0.000 0.000 2.228 152 K HA -0.011 4.312 4.320 0.004 0.000 0.202 152 K C 1.939 178.559 176.600 0.034 0.000 1.051 152 K CA 0.796 57.100 56.287 0.029 0.000 0.960 152 K CB 0.179 32.693 32.500 0.023 0.000 0.743 152 K HN 0.282 nan 8.250 nan 0.000 0.458 153 L N -0.575 120.661 121.223 0.021 0.000 2.554 153 L HA 0.044 4.386 4.340 0.004 0.000 0.225 153 L C 2.041 178.961 176.870 0.084 0.000 1.104 153 L CA 0.038 54.899 54.840 0.035 0.000 0.866 153 L CB -0.231 41.839 42.059 0.018 0.000 1.047 153 L HN -0.004 nan 8.230 nan 0.000 0.468 154 Y N 1.761 122.035 120.300 -0.044 0.000 2.224 154 Y HA -0.278 4.274 4.550 0.003 0.000 0.289 154 Y C 2.854 178.781 175.900 0.046 0.000 1.146 154 Y CA 1.139 59.245 58.100 0.008 0.000 1.182 154 Y CB -0.318 38.180 38.460 0.063 0.000 0.983 154 Y HN 0.281 nan 8.280 nan 0.000 0.524 155 S N -0.233 115.484 115.700 0.029 0.000 2.400 155 S HA -0.349 4.123 4.470 0.004 0.000 0.234 155 S C 1.593 176.142 174.600 -0.085 0.000 1.049 155 S CA 1.875 60.048 58.200 -0.045 0.000 1.039 155 S CB -0.792 62.416 63.200 0.012 0.000 0.856 155 S HN 0.707 nan 8.310 nan 0.000 0.465 156 Q N 0.587 120.353 119.800 -0.056 0.000 2.444 156 Q HA 0.262 4.605 4.340 0.004 0.000 0.206 156 Q C -0.444 175.513 176.000 -0.071 0.000 0.948 156 Q CA 0.012 55.785 55.803 -0.050 0.000 0.946 156 Q CB 0.084 28.808 28.738 -0.023 0.000 1.027 156 Q HN 0.387 nan 8.270 nan 0.000 0.513 157 V N 1.707 121.540 119.914 -0.134 0.000 2.408 157 V HA 0.047 4.169 4.120 0.004 0.000 0.267 157 V C 0.994 177.030 176.094 -0.096 0.000 1.047 157 V CA 0.642 62.875 62.300 -0.112 0.000 0.937 157 V CB 1.060 32.803 31.823 -0.133 0.000 0.999 157 V HN 0.393 nan 8.190 nan 0.000 0.472 158 T N -0.465 114.064 114.554 -0.042 0.000 2.980 158 T HA 0.218 4.570 4.350 0.004 0.000 0.252 158 T C 0.181 174.895 174.700 0.024 0.000 0.962 158 T CA 0.140 62.231 62.100 -0.015 0.000 0.932 158 T CB 0.466 69.320 68.868 -0.024 0.000 1.188 158 T HN 0.651 nan 8.240 nan 0.000 0.500 159 D N -0.070 120.315 120.400 -0.025 0.000 2.798 159 D HA 0.450 5.092 4.640 0.004 0.000 0.308 159 D C 1.367 177.419 176.300 -0.413 0.000 1.187 159 D CA -0.264 53.692 54.000 -0.073 0.000 1.033 159 D CB 0.678 41.432 40.800 -0.075 0.000 1.445 159 D HN 0.041 nan 8.370 nan 0.000 0.550 160 G N -0.781 107.572 108.800 -0.746 0.000 2.443 160 G HA2 -0.219 3.743 3.960 0.004 0.000 0.219 160 G HA3 -0.219 3.743 3.960 0.004 0.000 0.219 160 G C 0.965 175.543 174.900 -0.537 0.000 1.131 160 G CA 0.680 45.011 45.100 -1.282 0.000 0.775 160 G HN 0.532 nan 8.290 nan 0.000 0.547 161 D N 0.766 120.988 120.400 -0.297 0.000 2.120 161 D HA -0.106 4.537 4.640 0.004 0.000 0.202 161 D C 2.919 179.139 176.300 -0.132 0.000 0.972 161 D CA 1.421 55.319 54.000 -0.170 0.000 0.837 161 D CB 0.043 40.776 40.800 -0.112 0.000 0.989 161 D HN 0.400 nan 8.370 nan 0.000 0.469 162 S N -0.254 115.372 115.700 -0.123 0.000 2.383 162 S HA -0.048 4.425 4.470 0.004 0.000 0.227 162 S C 2.281 176.850 174.600 -0.051 0.000 1.026 162 S CA 1.276 59.432 58.200 -0.073 0.000 0.981 162 S CB -0.839 62.326 63.200 -0.058 0.000 0.818 162 S HN 0.220 nan 8.310 nan 0.000 0.472 163 G N 1.937 110.688 108.800 -0.081 0.000 2.442 163 G HA2 -0.109 3.854 3.960 0.004 0.000 0.219 163 G HA3 -0.109 3.854 3.960 0.004 0.000 0.219 163 G C 1.390 176.301 174.900 0.019 0.000 1.141 163 G CA 0.854 45.961 45.100 0.012 0.000 0.763 163 G HN 0.451 nan 8.290 nan 0.000 0.554 164 L N -0.103 121.091 121.223 -0.049 0.000 2.093 164 L HA 0.040 4.383 4.340 0.004 0.000 0.208 164 L C 2.919 179.790 176.870 0.001 0.000 1.085 164 L CA 1.257 56.089 54.840 -0.014 0.000 0.755 164 L CB -0.319 41.713 42.059 -0.045 0.000 0.904 164 L HN 0.269 nan 8.230 nan 0.000 0.435 165 R N -0.678 119.813 120.500 -0.016 0.000 2.066 165 R HA -0.136 4.206 4.340 0.004 0.000 0.232 165 R C 2.172 178.479 176.300 0.011 0.000 1.131 165 R CA 1.560 57.655 56.100 -0.009 0.000 0.955 165 R CB -0.185 30.100 30.300 -0.026 0.000 0.851 165 R HN 0.197 nan 8.270 nan 0.000 0.432 166 V N 1.455 121.383 119.914 0.023 0.000 2.282 166 V HA -0.319 3.804 4.120 0.004 0.000 0.249 166 V C 2.559 178.685 176.094 0.053 0.000 1.057 166 V CA 2.098 64.423 62.300 0.042 0.000 1.032 166 V CB -0.914 30.953 31.823 0.073 0.000 0.645 166 V HN 0.565 nan 8.190 nan 0.000 0.447 167 A N -0.361 122.501 122.820 0.070 0.000 1.873 167 A HA -0.221 4.102 4.320 0.004 0.000 0.218 167 A C 2.389 180.017 177.584 0.074 0.000 1.193 167 A CA 2.464 54.547 52.037 0.077 0.000 0.629 167 A CB -0.897 18.157 19.000 0.091 0.000 0.826 167 A HN 0.351 nan 8.150 nan 0.000 0.447 168 V N -0.156 119.798 119.914 0.066 0.000 2.407 168 V HA -0.257 3.866 4.120 0.004 0.000 0.248 168 V C 2.506 178.660 176.094 0.100 0.000 1.055 168 V CA 2.381 64.730 62.300 0.081 0.000 1.049 168 V CB -0.668 31.193 31.823 0.063 0.000 0.662 168 V HN 0.789 nan 8.190 nan 0.000 0.455 169 E N 0.089 120.329 120.200 0.068 0.000 2.107 169 E HA -0.157 4.195 4.350 0.004 0.000 0.191 169 E C 2.256 178.932 176.600 0.126 0.000 0.982 169 E CA 1.090 57.537 56.400 0.077 0.000 0.809 169 E CB -0.239 29.476 29.700 0.026 0.000 0.756 169 E HN 0.558 nan 8.360 nan 0.000 0.459 170 A N 1.089 123.960 122.820 0.086 0.000 1.883 170 A HA -0.190 4.133 4.320 0.004 0.000 0.217 170 A C 2.176 179.823 177.584 0.104 0.000 1.186 170 A CA 1.283 53.367 52.037 0.078 0.000 0.624 170 A CB -0.749 18.275 19.000 0.040 0.000 0.822 170 A HN 0.346 nan 8.150 nan 0.000 0.444 171 L N -2.266 119.023 121.223 0.110 0.000 2.201 171 L HA -0.156 4.187 4.340 0.004 0.000 0.212 171 L C 2.516 179.454 176.870 0.113 0.000 1.105 171 L CA 1.406 56.308 54.840 0.103 0.000 0.775 171 L CB -0.448 41.671 42.059 0.100 0.000 0.913 171 L HN 0.650 nan 8.230 nan 0.000 0.440 172 Y N 0.788 121.101 120.300 0.022 0.000 2.220 172 Y HA -0.218 4.333 4.550 0.001 0.000 0.291 172 Y C 2.305 178.199 175.900 -0.010 0.000 1.129 172 Y CA 1.469 59.574 58.100 0.007 0.000 1.161 172 Y CB 0.027 38.495 38.460 0.013 0.000 0.997 172 Y HN 0.161 nan 8.280 nan 0.000 0.522 173 D N 0.217 120.705 120.400 0.148 0.000 2.144 173 D HA -0.169 4.473 4.640 0.004 0.000 0.199 173 D C 2.240 178.504 176.300 -0.060 0.000 0.984 173 D CA 1.347 55.372 54.000 0.042 0.000 0.834 173 D CB -0.413 40.450 40.800 0.106 0.000 0.955 173 D HN 0.495 nan 8.370 nan 0.000 0.465 174 A N 1.129 123.956 122.820 0.012 0.000 1.877 174 A HA -0.069 4.253 4.320 0.004 0.000 0.216 174 A C 2.289 179.801 177.584 -0.120 0.000 1.186 174 A CA 2.147 54.203 52.037 0.031 0.000 0.620 174 A CB -0.639 18.425 19.000 0.106 0.000 0.822 174 A HN 0.235 nan 8.150 nan 0.000 0.443 175 A N -0.870 121.861 122.820 -0.149 0.000 2.119 175 A HA -0.073 4.249 4.320 0.004 0.000 0.217 175 A C 1.748 179.159 177.584 -0.289 0.000 1.153 175 A CA 1.794 53.715 52.037 -0.194 0.000 0.692 175 A CB -0.424 18.459 19.000 -0.194 0.000 0.799 175 A HN 0.475 nan 8.150 nan 0.000 0.458 176 D N -0.375 119.808 120.400 -0.362 0.000 2.249 176 D HA -0.054 4.588 4.640 0.004 0.000 0.205 176 D C 0.750 176.836 176.300 -0.357 0.000 0.962 176 D CA 1.009 54.785 54.000 -0.374 0.000 0.860 176 D CB 0.046 40.630 40.800 -0.360 0.000 0.955 176 D HN 0.378 nan 8.370 nan 0.000 0.505 177 D N -0.606 119.482 120.400 -0.521 0.000 2.441 177 D HA 0.070 4.713 4.640 0.004 0.000 0.210 177 D C -0.446 175.451 176.300 -0.672 0.000 1.102 177 D CA 0.007 53.559 54.000 -0.747 0.000 0.840 177 D CB 0.953 40.910 40.800 -1.404 0.000 0.990 177 D HN 0.190 nan 8.370 nan 0.000 0.505 178 D N -0.327 119.823 120.400 -0.415 0.000 2.629 178 D HA 0.117 4.760 4.640 0.004 0.000 0.250 178 D C 1.026 177.268 176.300 -0.097 0.000 1.126 178 D CA -0.467 53.449 54.000 -0.139 0.000 0.852 178 D CB 1.593 42.422 40.800 0.048 0.000 1.335 178 D HN -0.209 nan 8.370 nan 0.000 0.518 179 S N 2.157 117.822 115.700 -0.058 0.000 2.527 179 S HA 0.058 4.530 4.470 0.004 0.000 0.222 179 S C 1.659 176.239 174.600 -0.034 0.000 0.985 179 S CA 0.407 58.574 58.200 -0.055 0.000 0.921 179 S CB 0.204 63.379 63.200 -0.043 0.000 0.772 179 S HN 0.439 nan 8.310 nan 0.000 0.529 180 A N 0.914 123.726 122.820 -0.013 0.000 2.218 180 A HA 0.346 4.668 4.320 0.004 0.000 0.209 180 A C 0.935 178.516 177.584 -0.004 0.000 1.168 180 A CA 0.212 52.247 52.037 -0.003 0.000 0.804 180 A CB -0.199 18.809 19.000 0.013 0.000 0.834 180 A HN 0.425 nan 8.150 nan 0.000 0.482 181 T N 0.577 115.123 114.554 -0.012 0.000 2.795 181 T HA 0.527 4.880 4.350 0.004 0.000 0.282 181 T C 0.314 174.987 174.700 -0.044 0.000 0.980 181 T CA 0.024 62.115 62.100 -0.014 0.000 1.012 181 T CB 1.511 70.379 68.868 -0.001 0.000 0.936 181 T HN 0.319 nan 8.240 nan 0.000 0.457 182 G N 1.452 110.230 108.800 -0.036 0.000 2.377 182 G HA2 0.580 4.543 3.960 0.004 0.000 0.299 182 G HA3 0.580 4.543 3.960 0.004 0.000 0.299 182 G C 0.353 175.216 174.900 -0.062 0.000 1.150 182 G CA -0.620 44.448 45.100 -0.054 0.000 0.847 182 G HN 0.860 nan 8.290 nan 0.000 0.501 183 G N 0.664 109.409 108.800 -0.092 0.000 2.537 183 G HA2 0.593 4.556 3.960 0.004 0.000 0.297 183 G HA3 0.593 4.556 3.960 0.004 0.000 0.297 183 G C -2.565 172.293 174.900 -0.071 0.000 1.310 183 G CA -1.151 43.898 45.100 -0.086 0.000 1.027 183 G HN 0.511 nan 8.290 nan 0.000 0.505 184 P HA 0.169 nan 4.420 nan 0.000 0.276 184 P C -0.967 176.154 177.300 -0.298 0.000 1.264 184 P CA -0.132 62.849 63.100 -0.199 0.000 0.769 184 P CB 0.929 32.632 31.700 0.005 0.000 0.840 185 D N 3.491 123.630 120.400 -0.436 0.000 2.365 185 D HA 0.084 4.727 4.640 0.004 0.000 0.237 185 D C 0.946 177.028 176.300 -0.363 0.000 1.190 185 D CA -0.063 53.757 54.000 -0.301 0.000 0.867 185 D CB 0.538 41.208 40.800 -0.218 0.000 1.050 185 D HN 0.222 nan 8.370 nan 0.000 0.491 186 L N 3.141 124.245 121.223 -0.198 0.000 2.209 186 L HA -0.065 4.278 4.340 0.004 0.000 0.207 186 L C 2.263 179.110 176.870 -0.039 0.000 1.094 186 L CA 0.225 55.010 54.840 -0.091 0.000 0.790 186 L CB -0.067 41.995 42.059 0.005 0.000 0.932 186 L HN 0.314 nan 8.230 nan 0.000 0.447 187 V N 0.031 119.916 119.914 -0.048 0.000 2.343 187 V HA -0.262 3.860 4.120 0.004 0.000 0.247 187 V C 2.401 178.483 176.094 -0.021 0.000 1.051 187 V CA 1.804 64.089 62.300 -0.024 0.000 1.036 187 V CB -0.558 31.249 31.823 -0.027 0.000 0.654 187 V HN 0.416 nan 8.190 nan 0.000 0.451 188 R N -0.652 119.819 120.500 -0.049 0.000 2.290 188 R HA 0.253 4.595 4.340 0.004 0.000 0.197 188 R C 1.365 177.658 176.300 -0.013 0.000 0.913 188 R CA 0.600 56.681 56.100 -0.032 0.000 1.040 188 R CB 0.464 30.736 30.300 -0.047 0.000 0.992 188 R HN 0.591 nan 8.270 nan 0.000 0.500 189 G N 2.084 110.865 108.800 -0.032 0.000 2.298 189 G HA2 -0.246 3.717 3.960 0.004 0.000 0.287 189 G HA3 -0.246 3.717 3.960 0.004 0.000 0.287 189 G C -0.148 174.802 174.900 0.084 0.000 1.075 189 G CA 0.041 45.203 45.100 0.103 0.000 0.960 189 G HN 0.233 nan 8.290 nan 0.000 0.502 190 I N -0.498 119.921 120.570 -0.252 0.000 2.436 190 I HA 0.687 4.859 4.170 0.004 0.000 0.289 190 I C -0.157 175.718 176.117 -0.405 0.000 1.010 190 I CA -0.937 60.282 61.300 -0.134 0.000 1.098 190 I CB 1.294 39.235 38.000 -0.099 0.000 1.266 190 I HN -0.017 nan 8.210 nan 0.000 0.434 191 F N 5.199 125.157 119.950 0.013 0.000 2.631 191 F HA 0.616 5.145 4.527 0.004 0.000 0.328 191 F C -2.325 173.484 175.800 0.014 0.000 1.067 191 F CA -2.661 55.350 58.000 0.019 0.000 0.969 191 F CB 0.703 39.714 39.000 0.018 0.000 1.332 191 F HN 0.187 nan 8.300 nan 0.000 0.490 192 P HA 0.129 nan 4.420 nan 0.000 0.268 192 P C -0.497 176.863 177.300 0.100 0.000 1.208 192 P CA -0.246 62.926 63.100 0.121 0.000 0.777 192 P CB 0.294 32.063 31.700 0.116 0.000 0.875 193 T N -0.744 113.840 114.554 0.050 0.000 2.909 193 T HA 0.737 5.090 4.350 0.004 0.000 0.286 193 T C -0.250 174.465 174.700 0.024 0.000 1.002 193 T CA -0.640 61.472 62.100 0.020 0.000 1.074 193 T CB 1.063 69.909 68.868 -0.036 0.000 0.984 193 T HN 0.475 nan 8.240 nan 0.000 0.495 194 A N 1.666 124.499 122.820 0.022 0.000 2.532 194 A HA 0.850 5.172 4.320 0.004 0.000 0.290 194 A C -1.114 176.491 177.584 0.037 0.000 1.143 194 A CA -0.866 51.193 52.037 0.036 0.000 0.728 194 A CB 1.883 20.910 19.000 0.045 0.000 1.317 194 A HN 0.924 nan 8.150 nan 0.000 0.414 195 V N 0.923 120.875 119.914 0.062 0.000 2.808 195 V HA 0.472 4.594 4.120 0.004 0.000 0.308 195 V C -1.030 175.129 176.094 0.108 0.000 1.099 195 V CA -0.232 62.113 62.300 0.075 0.000 0.920 195 V CB 1.872 33.745 31.823 0.084 0.000 1.014 195 V HN 0.737 nan 8.190 nan 0.000 0.425 196 I N 5.166 125.803 120.570 0.111 0.000 2.433 196 I HA 0.563 4.736 4.170 0.004 0.000 0.292 196 I C -0.875 175.336 176.117 0.156 0.000 1.001 196 I CA -0.558 60.839 61.300 0.163 0.000 1.119 196 I CB 2.018 40.107 38.000 0.149 0.000 1.289 196 I HN 0.397 nan 8.210 nan 0.000 0.438 197 I N 5.727 126.410 120.570 0.188 0.000 2.433 197 I HA 0.411 4.584 4.170 0.004 0.000 0.292 197 I C -0.814 175.356 176.117 0.088 0.000 1.001 197 I CA -0.443 60.950 61.300 0.154 0.000 1.119 197 I CB 1.813 39.939 38.000 0.209 0.000 1.289 197 I HN 0.622 nan 8.210 nan 0.000 0.438 198 D N 4.755 125.101 120.400 -0.090 0.000 2.895 198 D HA 0.326 4.969 4.640 0.004 0.000 0.320 198 D C 0.560 176.286 176.300 -0.957 0.000 1.249 198 D CA -0.566 53.172 54.000 -0.437 0.000 0.997 198 D CB 1.280 42.013 40.800 -0.111 0.000 1.430 198 D HN 0.386 nan 8.370 nan 0.000 0.558 199 A N -0.008 122.225 122.820 -0.979 0.000 1.933 199 A HA -0.190 4.132 4.320 0.004 0.000 0.218 199 A C 1.539 179.050 177.584 -0.122 0.000 1.175 199 A CA 2.129 53.774 52.037 -0.655 0.000 0.628 199 A CB -0.797 18.068 19.000 -0.224 0.000 0.814 199 A HN 0.521 nan 8.150 nan 0.000 0.444 200 D N -1.057 119.306 120.400 -0.062 0.000 2.117 200 D HA 0.285 4.927 4.640 0.004 0.000 0.197 200 D C 1.201 177.548 176.300 0.077 0.000 0.987 200 D CA 1.729 55.749 54.000 0.034 0.000 0.829 200 D CB -0.064 40.739 40.800 0.004 0.000 0.961 200 D HN 0.649 nan 8.370 nan 0.000 0.460 201 G N -1.427 107.418 108.800 0.075 0.000 2.362 201 G HA2 0.408 4.371 3.960 0.004 0.000 0.288 201 G HA3 0.408 4.371 3.960 0.004 0.000 0.288 201 G C -1.624 173.276 174.900 -0.001 0.000 1.305 201 G CA -0.256 44.809 45.100 -0.058 0.000 0.910 201 G HN 0.276 nan 8.290 nan 0.000 0.518 202 A N -0.680 122.118 122.820 -0.036 0.000 2.274 202 A HA 0.787 5.110 4.320 0.004 0.000 0.309 202 A C -0.284 177.312 177.584 0.020 0.000 1.226 202 A CA -0.465 51.595 52.037 0.037 0.000 0.853 202 A CB 1.266 20.305 19.000 0.066 0.000 1.146 202 A HN 1.648 nan 8.150 nan 0.000 0.518 203 V N 2.979 122.917 119.914 0.040 0.000 2.735 203 V HA 0.262 4.385 4.120 0.004 0.000 0.310 203 V C -0.579 175.537 176.094 0.037 0.000 1.061 203 V CA -0.893 61.425 62.300 0.029 0.000 0.913 203 V CB 2.127 33.962 31.823 0.021 0.000 1.005 203 V HN 0.931 nan 8.190 nan 0.000 0.428 204 D N 2.459 122.876 120.400 0.028 0.000 2.390 204 D HA 0.203 4.845 4.640 0.004 0.000 0.249 204 D C -0.226 176.084 176.300 0.016 0.000 1.144 204 D CA 0.142 54.156 54.000 0.024 0.000 0.880 204 D CB 1.958 42.769 40.800 0.018 0.000 1.182 204 D HN 0.221 nan 8.370 nan 0.000 0.451 205 V N 5.199 125.123 119.914 0.016 0.000 2.508 205 V HA 0.119 4.242 4.120 0.004 0.000 0.281 205 V C -1.822 174.267 176.094 -0.008 0.000 1.041 205 V CA -1.271 61.032 62.300 0.004 0.000 1.016 205 V CB 0.695 32.522 31.823 0.006 0.000 0.984 205 V HN 0.418 nan 8.190 nan 0.000 0.478 206 P HA 0.128 nan 4.420 nan 0.000 0.268 206 P C 0.810 178.082 177.300 -0.047 0.000 1.205 206 P CA -0.172 62.912 63.100 -0.027 0.000 0.771 206 P CB 0.814 32.495 31.700 -0.031 0.000 0.858 207 E N 1.192 121.365 120.200 -0.046 0.000 2.085 207 E HA -0.181 4.172 4.350 0.004 0.000 0.194 207 E C 1.460 177.954 176.600 -0.177 0.000 0.994 207 E CA 1.608 57.959 56.400 -0.081 0.000 0.801 207 E CB -0.085 29.598 29.700 -0.029 0.000 0.743 207 E HN 0.431 nan 8.360 nan 0.000 0.453 208 S N 0.636 116.254 115.700 -0.137 0.000 2.370 208 S HA -0.250 4.223 4.470 0.004 0.000 0.226 208 S C 1.901 176.393 174.600 -0.180 0.000 1.033 208 S CA 1.452 59.553 58.200 -0.166 0.000 1.011 208 S CB -0.392 62.748 63.200 -0.100 0.000 0.852 208 S HN 0.265 nan 8.310 nan 0.000 0.457 209 R N 1.109 121.531 120.500 -0.130 0.000 2.081 209 R HA 0.023 4.365 4.340 0.004 0.000 0.235 209 R C 2.205 178.424 176.300 -0.135 0.000 1.131 209 R CA 1.379 57.412 56.100 -0.112 0.000 0.960 209 R CB -0.401 29.854 30.300 -0.076 0.000 0.856 209 R HN 0.420 nan 8.270 nan 0.000 0.436 210 I N 0.552 121.032 120.570 -0.149 0.000 2.286 210 I HA -0.220 3.953 4.170 0.004 0.000 0.248 210 I C 2.516 178.475 176.117 -0.264 0.000 1.115 210 I CA 1.170 62.387 61.300 -0.137 0.000 1.392 210 I CB -0.402 37.553 38.000 -0.076 0.000 1.065 210 I HN 0.303 nan 8.210 nan 0.000 0.418 211 A N 0.500 122.986 122.820 -0.557 0.000 1.902 211 A HA -0.266 4.056 4.320 0.004 0.000 0.217 211 A C 2.360 179.718 177.584 -0.377 0.000 1.181 211 A CA 1.934 53.377 52.037 -0.990 0.000 0.623 211 A CB -0.650 17.646 19.000 -1.174 0.000 0.818 211 A HN 0.532 nan 8.150 nan 0.000 0.443 212 E N -0.006 120.047 120.200 -0.244 0.000 2.077 212 E HA -0.188 4.164 4.350 0.004 0.000 0.193 212 E C 1.947 178.495 176.600 -0.087 0.000 0.989 212 E CA 1.265 57.587 56.400 -0.129 0.000 0.800 212 E CB -0.250 29.387 29.700 -0.106 0.000 0.746 212 E HN 0.615 nan 8.360 nan 0.000 0.452 213 L N 0.583 121.754 121.223 -0.087 0.000 2.046 213 L HA -0.168 4.175 4.340 0.004 0.000 0.208 213 L C 2.758 179.605 176.870 -0.038 0.000 1.077 213 L CA 1.190 55.997 54.840 -0.056 0.000 0.747 213 L CB -0.463 41.569 42.059 -0.044 0.000 0.896 213 L HN 0.229 nan 8.230 nan 0.000 0.432 214 A N -0.036 122.787 122.820 0.005 0.000 1.902 214 A HA -0.198 4.125 4.320 0.004 0.000 0.217 214 A C 2.389 179.992 177.584 0.032 0.000 1.181 214 A CA 1.420 53.502 52.037 0.074 0.000 0.623 214 A CB -0.454 18.737 19.000 0.319 0.000 0.818 214 A HN 0.313 nan 8.150 nan 0.000 0.443 215 R N -0.576 119.951 120.500 0.045 0.000 2.081 215 R HA -0.095 4.247 4.340 0.004 0.000 0.235 215 R C 2.501 178.786 176.300 -0.025 0.000 1.131 215 R CA 1.199 57.315 56.100 0.028 0.000 0.960 215 R CB -0.503 29.811 30.300 0.023 0.000 0.856 215 R HN 0.522 nan 8.270 nan 0.000 0.436 216 A N 1.524 124.318 122.820 -0.043 0.000 1.877 216 A HA -0.149 4.174 4.320 0.004 0.000 0.216 216 A C 2.178 179.710 177.584 -0.087 0.000 1.186 216 A CA 1.261 53.264 52.037 -0.056 0.000 0.620 216 A CB -0.516 18.451 19.000 -0.055 0.000 0.822 216 A HN 0.177 nan 8.150 nan 0.000 0.443 217 I N -0.336 120.155 120.570 -0.131 0.000 2.226 217 I HA -0.267 3.906 4.170 0.004 0.000 0.245 217 I C 2.314 178.276 176.117 -0.257 0.000 1.100 217 I CA 1.388 62.554 61.300 -0.223 0.000 1.374 217 I CB -0.450 37.336 38.000 -0.357 0.000 1.057 217 I HN 0.304 nan 8.210 nan 0.000 0.413 218 I N 0.808 121.244 120.570 -0.224 0.000 2.226 218 I HA -0.266 3.906 4.170 0.004 0.000 0.245 218 I C 2.447 178.525 176.117 -0.066 0.000 1.100 218 I CA 1.552 62.768 61.300 -0.139 0.000 1.374 218 I CB -0.419 37.559 38.000 -0.036 0.000 1.057 218 I HN 0.267 nan 8.210 nan 0.000 0.413 219 E N 0.385 120.554 120.200 -0.051 0.000 2.110 219 E HA -0.221 4.132 4.350 0.004 0.000 0.193 219 E C 2.247 178.826 176.600 -0.035 0.000 0.988 219 E CA 1.593 57.975 56.400 -0.030 0.000 0.804 219 E CB -0.189 29.496 29.700 -0.025 0.000 0.745 219 E HN 0.417 nan 8.360 nan 0.000 0.458 220 S N 0.883 116.552 115.700 -0.053 0.000 2.382 220 S HA -0.149 4.323 4.470 0.004 0.000 0.228 220 S C 1.887 176.464 174.600 -0.038 0.000 1.027 220 S CA 0.963 59.134 58.200 -0.047 0.000 0.991 220 S CB -0.033 63.129 63.200 -0.063 0.000 0.823 220 S HN 0.153 nan 8.310 nan 0.000 0.469 221 R N 0.845 121.318 120.500 -0.046 0.000 2.246 221 R HA 0.264 4.606 4.340 0.004 0.000 0.199 221 R C 0.847 177.147 176.300 0.001 0.000 0.984 221 R CA 0.316 56.404 56.100 -0.019 0.000 1.015 221 R CB -0.004 30.286 30.300 -0.017 0.000 0.930 221 R HN 0.337 nan 8.270 nan 0.000 0.475 222 S N 0.000 115.698 115.700 -0.003 0.000 2.498 222 S HA 0.000 4.473 4.470 0.004 0.000 0.327 222 S CA 0.000 58.203 58.200 0.005 0.000 1.107 222 S CB 0.000 63.203 63.200 0.005 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517