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 2ev1_1_A DATA FIRST_RESID 11 DATA SEQUENCE ANIDDLLGDL GGTARAERAK LVEWLLEQGI TPDEIRATNP PLLLATRHLV DATA SEQUENCE GDDGTYVSAR EISENYGVDL ELLQRVQRAV GLARVDDPDA VVHMRADGEA DATA SEQUENCE AARAQRFVEL GLNPDQVVLV VRVLAEGLSH AAEAMRYTAL EAIMRPGATE DATA SEQUENCE LDIAKGSQAL VSQIVPLLGP MIQDMLFMQL RHMME 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.588 177.584 0.006 0.000 1.274 11 A CA 0.000 52.041 52.037 0.006 0.000 0.836 11 A CB 0.000 19.003 19.000 0.005 0.000 0.831 12 N N 1.894 120.598 118.700 0.006 0.000 2.106 12 N HA -0.132 4.603 4.740 -0.009 0.000 0.188 12 N C 1.691 177.206 175.510 0.008 0.000 1.029 12 N CA 2.248 55.301 53.050 0.006 0.000 0.848 12 N CB -0.598 37.892 38.487 0.006 0.000 1.007 12 N HN 0.889 nan 8.380 nan 0.000 0.423 13 I N -1.955 118.621 120.570 0.010 0.000 2.530 13 I HA -0.145 4.020 4.170 -0.009 0.000 0.257 13 I C 1.026 177.150 176.117 0.011 0.000 1.179 13 I CA 1.444 62.752 61.300 0.013 0.000 1.440 13 I CB -0.455 37.556 38.000 0.017 0.000 1.087 13 I HN -0.116 nan 8.210 nan 0.000 0.440 14 D N 1.737 122.143 120.400 0.009 0.000 2.149 14 D HA -0.273 4.362 4.640 -0.009 0.000 0.194 14 D C 1.799 178.103 176.300 0.007 0.000 1.001 14 D CA 2.093 56.098 54.000 0.008 0.000 0.849 14 D CB -0.326 40.478 40.800 0.006 0.000 0.939 14 D HN 0.616 nan 8.370 nan 0.000 0.449 15 D N -0.533 119.871 120.400 0.007 0.000 2.149 15 D HA -0.110 4.525 4.640 -0.009 0.000 0.198 15 D C 1.871 178.175 176.300 0.007 0.000 0.990 15 D CA 0.757 54.760 54.000 0.006 0.000 0.839 15 D CB -0.066 40.737 40.800 0.005 0.000 0.948 15 D HN 0.178 nan 8.370 nan 0.000 0.460 16 L N -0.203 121.025 121.223 0.010 0.000 2.395 16 L HA 0.014 4.348 4.340 -0.009 0.000 0.218 16 L C 1.992 178.869 176.870 0.013 0.000 1.130 16 L CA 0.241 55.088 54.840 0.012 0.000 0.826 16 L CB -0.111 41.958 42.059 0.016 0.000 0.941 16 L HN 0.179 nan 8.230 nan 0.000 0.451 17 L N -1.006 120.224 121.223 0.011 0.000 2.375 17 L HA 0.209 4.543 4.340 -0.009 0.000 0.215 17 L C 1.770 178.645 176.870 0.008 0.000 1.108 17 L CA 0.369 55.215 54.840 0.010 0.000 0.830 17 L CB -0.761 41.304 42.059 0.010 0.000 0.959 17 L HN 0.380 nan 8.230 nan 0.000 0.457 18 G N 1.165 109.969 108.800 0.007 0.000 2.634 18 G HA2 -0.374 3.581 3.960 -0.009 0.000 0.309 18 G HA3 -0.374 3.581 3.960 -0.009 0.000 0.309 18 G C 0.371 175.274 174.900 0.004 0.000 1.265 18 G CA 0.563 45.666 45.100 0.005 0.000 0.998 18 G HN 0.333 nan 8.290 nan 0.000 0.551 19 D N 0.989 121.392 120.400 0.004 0.000 2.349 19 D HA 0.108 4.743 4.640 -0.009 0.000 0.224 19 D C 1.406 177.707 176.300 0.003 0.000 1.029 19 D CA 0.162 54.164 54.000 0.003 0.000 0.879 19 D CB -0.054 40.747 40.800 0.003 0.000 0.906 19 D HN 0.342 nan 8.370 nan 0.000 0.528 20 L N 0.888 122.113 121.223 0.004 0.000 2.525 20 L HA 0.158 4.492 4.340 -0.009 0.000 0.278 20 L C 1.249 178.121 176.870 0.003 0.000 1.218 20 L CA 0.105 54.947 54.840 0.003 0.000 0.878 20 L CB 0.594 42.655 42.059 0.004 0.000 1.127 20 L HN -0.065 nan 8.230 nan 0.000 0.492 21 G N 0.958 109.759 108.800 0.002 0.000 2.568 21 G HA2 0.629 4.583 3.960 -0.009 0.000 0.313 21 G HA3 0.629 4.583 3.960 -0.009 0.000 0.313 21 G C -0.012 174.888 174.900 0.000 0.000 1.227 21 G CA -0.021 45.079 45.100 0.001 0.000 0.979 21 G HN 0.981 nan 8.290 nan 0.000 0.486 22 G N -0.340 108.460 108.800 -0.000 0.000 2.552 22 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.265 22 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.265 22 G C 1.275 176.173 174.900 -0.002 0.000 1.234 22 G CA 0.880 45.980 45.100 -0.001 0.000 0.944 22 G HN 1.262 nan 8.290 nan 0.000 0.568 23 T N 1.509 116.061 114.554 -0.004 0.000 2.759 23 T HA 0.062 4.406 4.350 -0.009 0.000 0.269 23 T C 2.836 177.533 174.700 -0.006 0.000 1.042 23 T CA 2.908 65.004 62.100 -0.005 0.000 1.140 23 T CB -0.670 68.193 68.868 -0.007 0.000 0.864 23 T HN 1.483 nan 8.240 nan 0.000 0.455 24 A N 1.563 124.380 122.820 -0.005 0.000 1.908 24 A HA -0.142 4.173 4.320 -0.009 0.000 0.218 24 A C 2.296 179.879 177.584 -0.002 0.000 1.181 24 A CA 1.798 53.833 52.037 -0.004 0.000 0.627 24 A CB -0.576 18.423 19.000 -0.003 0.000 0.818 24 A HN 0.419 nan 8.150 nan 0.000 0.445 25 R N -0.554 119.946 120.500 -0.000 0.000 2.073 25 R HA -0.089 4.245 4.340 -0.009 0.000 0.234 25 R C 2.344 178.645 176.300 0.003 0.000 1.134 25 R CA 1.400 57.501 56.100 0.002 0.000 0.952 25 R CB -0.383 29.919 30.300 0.003 0.000 0.850 25 R HN 0.453 nan 8.270 nan 0.000 0.433 26 A N 0.939 123.760 122.820 0.001 0.000 1.898 26 A HA -0.159 4.156 4.320 -0.009 0.000 0.216 26 A C 1.907 179.491 177.584 -0.001 0.000 1.181 26 A CA 1.420 53.457 52.037 0.001 0.000 0.620 26 A CB -0.397 18.602 19.000 -0.001 0.000 0.819 26 A HN 0.456 nan 8.150 nan 0.000 0.442 27 E N -0.897 119.299 120.200 -0.006 0.000 2.077 27 E HA -0.230 4.115 4.350 -0.009 0.000 0.193 27 E C 2.308 178.904 176.600 -0.006 0.000 0.989 27 E CA 1.308 57.700 56.400 -0.012 0.000 0.800 27 E CB -0.132 29.557 29.700 -0.018 0.000 0.746 27 E HN 0.446 nan 8.360 nan 0.000 0.452 28 R N 1.142 121.642 120.500 0.001 0.000 2.096 28 R HA -0.076 4.259 4.340 -0.009 0.000 0.235 28 R C 1.958 178.270 176.300 0.020 0.000 1.127 28 R CA 1.564 57.670 56.100 0.010 0.000 0.968 28 R CB -0.640 29.666 30.300 0.011 0.000 0.861 28 R HN 0.133 nan 8.270 nan 0.000 0.440 29 A N 0.727 123.557 122.820 0.017 0.000 1.902 29 A HA -0.155 4.160 4.320 -0.009 0.000 0.217 29 A C 1.979 179.585 177.584 0.036 0.000 1.181 29 A CA 1.684 53.736 52.037 0.024 0.000 0.623 29 A CB -0.404 18.607 19.000 0.018 0.000 0.818 29 A HN 0.378 nan 8.150 nan 0.000 0.443 30 K N -0.914 119.503 120.400 0.028 0.000 2.057 30 K HA -0.116 4.198 4.320 -0.009 0.000 0.207 30 K C 1.956 178.596 176.600 0.067 0.000 1.049 30 K CA 1.375 57.685 56.287 0.037 0.000 0.931 30 K CB -0.407 32.097 32.500 0.006 0.000 0.714 30 K HN 0.407 nan 8.250 nan 0.000 0.440 31 L N 1.133 122.383 121.223 0.045 0.000 2.012 31 L HA -0.179 4.155 4.340 -0.009 0.000 0.210 31 L C 2.066 179.031 176.870 0.157 0.000 1.073 31 L CA 1.535 56.422 54.840 0.078 0.000 0.748 31 L CB -0.390 41.688 42.059 0.031 0.000 0.891 31 L HN -0.105 nan 8.230 nan 0.000 0.431 32 V N -0.022 119.952 119.914 0.101 0.000 2.343 32 V HA -0.310 3.805 4.120 -0.009 0.000 0.247 32 V C 2.599 178.749 176.094 0.094 0.000 1.051 32 V CA 1.989 64.342 62.300 0.088 0.000 1.036 32 V CB -0.712 31.142 31.823 0.052 0.000 0.654 32 V HN 0.650 nan 8.190 nan 0.000 0.451 33 E N -0.997 119.260 120.200 0.096 0.000 2.070 33 E HA -0.335 4.009 4.350 -0.009 0.000 0.197 33 E C 2.059 178.732 176.600 0.122 0.000 1.004 33 E CA 2.303 58.756 56.400 0.088 0.000 0.805 33 E CB -0.295 29.457 29.700 0.086 0.000 0.744 33 E HN 0.712 nan 8.360 nan 0.000 0.451 34 W N 0.997 122.288 121.300 -0.015 0.000 2.381 34 W HA -0.100 4.555 4.660 -0.009 0.000 0.301 34 W C 1.926 178.429 176.519 -0.027 0.000 1.205 34 W CA 1.251 58.586 57.345 -0.018 0.000 1.285 34 W CB -0.197 29.253 29.460 -0.016 0.000 1.133 34 W HN 0.064 nan 8.180 nan 0.000 0.521 35 L N 0.115 121.452 121.223 0.189 0.000 2.046 35 L HA -0.251 4.084 4.340 -0.009 0.000 0.208 35 L C 2.450 179.234 176.870 -0.143 0.000 1.077 35 L CA 1.197 56.033 54.840 -0.008 0.000 0.747 35 L CB -0.967 41.150 42.059 0.097 0.000 0.896 35 L HN 0.059 nan 8.230 nan 0.000 0.432 36 L N -0.530 120.650 121.223 -0.073 0.000 2.083 36 L HA -0.205 4.130 4.340 -0.009 0.000 0.209 36 L C 2.418 179.207 176.870 -0.135 0.000 1.083 36 L CA 1.209 56.000 54.840 -0.081 0.000 0.752 36 L CB -0.484 41.554 42.059 -0.034 0.000 0.899 36 L HN 0.293 nan 8.230 nan 0.000 0.433 37 E N -0.311 119.780 120.200 -0.182 0.000 2.265 37 E HA -0.201 4.143 4.350 -0.009 0.000 0.196 37 E C 1.573 177.974 176.600 -0.332 0.000 0.996 37 E CA 0.627 56.886 56.400 -0.235 0.000 0.832 37 E CB 0.070 29.622 29.700 -0.248 0.000 0.756 37 E HN 0.435 nan 8.360 nan 0.000 0.491 38 Q N -0.678 118.848 119.800 -0.456 0.000 2.280 38 Q HA 0.112 4.447 4.340 -0.009 0.000 0.202 38 Q C 1.053 176.881 176.000 -0.286 0.000 0.903 38 Q CA 0.628 56.156 55.803 -0.458 0.000 0.948 38 Q CB 0.892 29.216 28.738 -0.690 0.000 1.058 38 Q HN 0.387 nan 8.270 nan 0.000 0.493 39 G N 0.698 109.375 108.800 -0.206 0.000 2.143 39 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.249 39 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.249 39 G C 0.138 174.965 174.900 -0.122 0.000 0.981 39 G CA -0.213 44.813 45.100 -0.124 0.000 0.665 39 G HN 0.274 nan 8.290 nan 0.000 0.528 40 I N 2.281 122.738 120.570 -0.188 0.000 2.529 40 I HA 0.326 4.490 4.170 -0.009 0.000 0.284 40 I C 1.409 177.496 176.117 -0.050 0.000 1.082 40 I CA 0.275 61.482 61.300 -0.154 0.000 1.406 40 I CB 0.418 38.312 38.000 -0.177 0.000 1.405 40 I HN 0.347 nan 8.210 nan 0.000 0.548 41 T N 3.671 118.228 114.554 0.006 0.000 2.922 41 T HA 0.356 4.701 4.350 -0.009 0.000 0.285 41 T C -1.844 172.868 174.700 0.019 0.000 1.005 41 T CA -1.734 60.378 62.100 0.020 0.000 1.061 41 T CB 1.602 70.498 68.868 0.047 0.000 1.007 41 T HN 0.307 nan 8.240 nan 0.000 0.502 42 P HA -0.081 nan 4.420 nan 0.000 0.216 42 P C 1.001 178.312 177.300 0.018 0.000 1.150 42 P CA 0.992 64.101 63.100 0.014 0.000 0.843 42 P CB 0.026 31.732 31.700 0.010 0.000 0.787 43 D N -0.499 119.912 120.400 0.020 0.000 2.144 43 D HA -0.151 4.483 4.640 -0.009 0.000 0.199 43 D C 1.902 178.216 176.300 0.024 0.000 0.984 43 D CA 1.067 55.075 54.000 0.014 0.000 0.834 43 D CB -0.445 40.361 40.800 0.010 0.000 0.955 43 D HN 0.332 nan 8.370 nan 0.000 0.465 44 E N 0.076 120.306 120.200 0.051 0.000 2.077 44 E HA -0.106 4.238 4.350 -0.009 0.000 0.193 44 E C 2.341 178.974 176.600 0.055 0.000 0.989 44 E CA 0.445 56.890 56.400 0.075 0.000 0.800 44 E CB -0.005 29.766 29.700 0.119 0.000 0.746 44 E HN 0.297 nan 8.360 nan 0.000 0.452 45 I N 0.722 121.316 120.570 0.040 0.000 2.179 45 I HA -0.281 3.884 4.170 -0.009 0.000 0.242 45 I C 2.521 178.655 176.117 0.028 0.000 1.088 45 I CA 1.133 62.454 61.300 0.035 0.000 1.357 45 I CB -0.218 37.800 38.000 0.029 0.000 1.051 45 I HN 0.011 nan 8.210 nan 0.000 0.409 46 R N 0.511 121.023 120.500 0.020 0.000 2.152 46 R HA -0.106 4.228 4.340 -0.009 0.000 0.232 46 R C 2.136 178.441 176.300 0.009 0.000 1.117 46 R CA 1.350 57.457 56.100 0.012 0.000 0.981 46 R CB -0.257 30.046 30.300 0.005 0.000 0.870 46 R HN 0.381 nan 8.270 nan 0.000 0.451 47 A N -0.054 122.773 122.820 0.012 0.000 2.178 47 A HA 0.055 4.369 4.320 -0.009 0.000 0.211 47 A C 0.356 177.951 177.584 0.018 0.000 1.157 47 A CA 0.491 52.531 52.037 0.005 0.000 0.780 47 A CB 0.483 19.479 19.000 -0.007 0.000 0.828 47 A HN 0.072 nan 8.150 nan 0.000 0.476 48 T N 1.720 116.292 114.554 0.030 0.000 2.833 48 T HA 0.395 4.740 4.350 -0.009 0.000 0.297 48 T C -0.896 173.823 174.700 0.032 0.000 1.015 48 T CA -0.626 61.497 62.100 0.038 0.000 0.963 48 T CB 0.645 69.547 68.868 0.056 0.000 0.955 48 T HN 0.235 nan 8.240 nan 0.000 0.449 49 N N 4.669 123.385 118.700 0.027 0.000 2.531 49 N HA 0.405 5.139 4.740 -0.009 0.000 0.268 49 N C -2.407 173.116 175.510 0.022 0.000 1.023 49 N CA -0.911 52.152 53.050 0.022 0.000 0.896 49 N CB 2.236 40.733 38.487 0.016 0.000 1.233 49 N HN 0.472 nan 8.380 nan 0.000 0.512 50 P HA 0.490 nan 4.420 nan 0.000 0.285 50 P C -2.309 175.010 177.300 0.032 0.000 1.269 50 P CA -1.216 61.897 63.100 0.023 0.000 0.844 50 P CB 1.460 33.169 31.700 0.016 0.000 1.094 51 P HA 0.019 nan 4.420 nan 0.000 0.255 51 P C 1.308 178.643 177.300 0.059 0.000 1.248 51 P CA -0.153 62.976 63.100 0.049 0.000 0.807 51 P CB 0.246 31.975 31.700 0.048 0.000 1.150 52 L N 0.385 121.634 121.223 0.043 0.000 2.034 52 L HA -0.161 4.173 4.340 -0.009 0.000 0.217 52 L C 1.762 178.667 176.870 0.057 0.000 1.077 52 L CA 2.055 56.916 54.840 0.034 0.000 0.769 52 L CB -1.161 40.903 42.059 0.008 0.000 0.890 52 L HN -0.040 nan 8.230 nan 0.000 0.435 53 L N -1.551 119.710 121.223 0.063 0.000 2.818 53 L HA 0.090 4.424 4.340 -0.009 0.000 0.243 53 L C 1.838 178.770 176.870 0.103 0.000 1.185 53 L CA -0.353 54.534 54.840 0.079 0.000 0.988 53 L CB -0.027 42.067 42.059 0.058 0.000 1.292 53 L HN 0.244 nan 8.230 nan 0.000 0.519 54 L N 0.471 121.756 121.223 0.102 0.000 2.042 54 L HA -0.220 4.114 4.340 -0.009 0.000 0.210 54 L C 2.797 179.705 176.870 0.064 0.000 1.076 54 L CA 1.604 56.500 54.840 0.094 0.000 0.749 54 L CB -0.366 41.726 42.059 0.055 0.000 0.893 54 L HN 0.422 nan 8.230 nan 0.000 0.432 55 A N -1.180 121.676 122.820 0.060 0.000 1.969 55 A HA -0.157 4.157 4.320 -0.009 0.000 0.218 55 A C 2.314 179.968 177.584 0.118 0.000 1.169 55 A CA 1.983 54.024 52.037 0.006 0.000 0.635 55 A CB -0.675 18.350 19.000 0.042 0.000 0.810 55 A HN 0.360 nan 8.150 nan 0.000 0.445 56 T N -0.876 113.765 114.554 0.144 0.000 2.821 56 T HA -0.104 4.240 4.350 -0.009 0.000 0.267 56 T C 2.039 176.813 174.700 0.125 0.000 1.046 56 T CA 1.371 63.545 62.100 0.125 0.000 1.139 56 T CB -0.194 68.734 68.868 0.099 0.000 0.871 56 T HN 0.535 nan 8.240 nan 0.000 0.454 57 R N 0.034 120.621 120.500 0.145 0.000 2.120 57 R HA -0.095 4.239 4.340 -0.009 0.000 0.234 57 R C 2.231 178.633 176.300 0.169 0.000 1.123 57 R CA 1.318 57.507 56.100 0.148 0.000 0.975 57 R CB -0.195 30.204 30.300 0.164 0.000 0.866 57 R HN 0.605 nan 8.270 nan 0.000 0.446 58 H N -0.204 118.883 119.070 0.029 0.000 2.423 58 H HA -0.086 4.464 4.556 -0.009 0.000 0.297 58 H C 2.069 177.404 175.328 0.012 0.000 1.075 58 H CA 1.226 57.281 56.048 0.012 0.000 1.342 58 H CB 0.130 29.894 29.762 0.004 0.000 1.395 58 H HN 0.226 nan 8.280 nan 0.000 0.530 59 L N 0.961 122.266 121.223 0.137 0.000 2.191 59 L HA -0.102 4.233 4.340 -0.009 0.000 0.212 59 L C 2.000 178.900 176.870 0.050 0.000 1.103 59 L CA 0.637 55.526 54.840 0.081 0.000 0.769 59 L CB -0.004 42.102 42.059 0.079 0.000 0.908 59 L HN 0.178 nan 8.230 nan 0.000 0.438 60 V N -3.899 116.042 119.914 0.045 0.000 3.342 60 V HA 0.556 4.671 4.120 -0.009 0.000 0.322 60 V C 1.126 177.217 176.094 -0.004 0.000 1.370 60 V CA 0.348 62.662 62.300 0.023 0.000 1.170 60 V CB -0.141 31.700 31.823 0.029 0.000 1.101 60 V HN 0.433 nan 8.190 nan 0.000 0.442 61 G N 0.192 108.977 108.800 -0.025 0.000 2.211 61 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.201 61 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.201 61 G C -0.102 174.716 174.900 -0.136 0.000 0.997 61 G CA 0.000 45.062 45.100 -0.064 0.000 0.652 61 G HN 0.645 nan 8.290 nan 0.000 0.500 62 D N 1.654 121.943 120.400 -0.185 0.000 2.417 62 D HA 0.409 5.044 4.640 -0.009 0.000 0.250 62 D C 0.974 176.897 176.300 -0.629 0.000 1.166 62 D CA 0.405 54.193 54.000 -0.352 0.000 0.881 62 D CB 0.865 41.492 40.800 -0.288 0.000 1.164 62 D HN 0.326 nan 8.370 nan 0.000 0.467 63 D N 2.053 122.164 120.400 -0.482 0.000 2.479 63 D HA 0.193 4.828 4.640 -0.009 0.000 0.218 63 D C 1.345 177.493 176.300 -0.253 0.000 1.177 63 D CA 0.162 53.932 54.000 -0.383 0.000 0.830 63 D CB -0.007 40.688 40.800 -0.175 0.000 1.014 63 D HN 0.547 nan 8.370 nan 0.000 0.503 64 G N 0.277 108.911 108.800 -0.277 0.000 2.179 64 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.260 64 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.260 64 G C 0.416 175.337 174.900 0.034 0.000 0.977 64 G CA 0.601 45.711 45.100 0.017 0.000 0.641 64 G HN 0.900 nan 8.290 nan 0.000 0.533 65 T N -1.856 112.599 114.554 -0.165 0.000 2.888 65 T HA 0.759 5.103 4.350 -0.009 0.000 0.284 65 T C -0.650 173.831 174.700 -0.366 0.000 1.017 65 T CA -0.841 61.205 62.100 -0.090 0.000 1.022 65 T CB 2.415 71.260 68.868 -0.038 0.000 1.013 65 T HN 0.432 nan 8.240 nan 0.000 0.465 66 Y N 0.529 120.842 120.300 0.020 0.000 2.499 66 Y HA 0.659 5.204 4.550 -0.009 0.000 0.347 66 Y C 0.069 175.997 175.900 0.048 0.000 0.987 66 Y CA -0.958 57.162 58.100 0.033 0.000 1.044 66 Y CB 2.432 40.901 38.460 0.014 0.000 1.245 66 Y HN 0.830 nan 8.280 nan 0.000 0.461 67 V N -1.204 118.837 119.914 0.210 0.000 3.130 67 V HA 0.866 4.980 4.120 -0.009 0.000 0.310 67 V C -0.355 175.883 176.094 0.240 0.000 1.158 67 V CA -1.089 61.316 62.300 0.176 0.000 1.029 67 V CB 1.499 33.401 31.823 0.133 0.000 1.057 67 V HN 0.798 nan 8.190 nan 0.000 0.436 68 S N 1.438 117.253 115.700 0.191 0.000 2.672 68 S HA 0.740 5.205 4.470 -0.009 0.000 0.276 68 S C 1.271 175.995 174.600 0.207 0.000 1.207 68 S CA -0.015 58.321 58.200 0.227 0.000 1.002 68 S CB 1.470 64.746 63.200 0.127 0.000 0.998 68 S HN 1.993 nan 8.310 nan 0.000 0.542 69 A N 1.435 124.373 122.820 0.197 0.000 1.933 69 A HA -0.090 4.225 4.320 -0.009 0.000 0.218 69 A C 2.282 179.896 177.584 0.050 0.000 1.175 69 A CA 1.580 53.644 52.037 0.045 0.000 0.628 69 A CB -0.864 18.156 19.000 0.033 0.000 0.814 69 A HN 0.938 nan 8.150 nan 0.000 0.444 70 R N -0.208 120.331 120.500 0.065 0.000 2.083 70 R HA -0.176 4.158 4.340 -0.009 0.000 0.237 70 R C 2.072 178.401 176.300 0.047 0.000 1.137 70 R CA 1.850 57.980 56.100 0.049 0.000 0.951 70 R CB -0.277 30.049 30.300 0.044 0.000 0.851 70 R HN 0.704 nan 8.270 nan 0.000 0.434 71 E N 0.071 120.305 120.200 0.057 0.000 2.085 71 E HA -0.212 4.132 4.350 -0.009 0.000 0.194 71 E C 2.025 178.657 176.600 0.053 0.000 0.994 71 E CA 1.581 58.009 56.400 0.046 0.000 0.801 71 E CB -0.127 29.607 29.700 0.056 0.000 0.743 71 E HN 0.409 nan 8.360 nan 0.000 0.453 72 I N 0.787 121.410 120.570 0.088 0.000 2.179 72 I HA -0.285 3.880 4.170 -0.009 0.000 0.242 72 I C 2.726 178.946 176.117 0.173 0.000 1.088 72 I CA 1.165 62.561 61.300 0.161 0.000 1.357 72 I CB -0.355 37.713 38.000 0.114 0.000 1.051 72 I HN 0.097 nan 8.210 nan 0.000 0.409 73 S N 0.581 116.338 115.700 0.095 0.000 2.382 73 S HA -0.202 4.262 4.470 -0.009 0.000 0.228 73 S C 1.958 176.596 174.600 0.063 0.000 1.027 73 S CA 1.388 59.636 58.200 0.079 0.000 0.991 73 S CB -0.233 62.994 63.200 0.045 0.000 0.823 73 S HN 0.370 nan 8.310 nan 0.000 0.469 74 E N 1.269 121.490 120.200 0.035 0.000 2.112 74 E HA -0.037 4.308 4.350 -0.009 0.000 0.190 74 E C 2.069 178.646 176.600 -0.038 0.000 0.979 74 E CA 0.429 56.832 56.400 0.004 0.000 0.814 74 E CB -0.694 29.006 29.700 -0.001 0.000 0.762 74 E HN 0.700 nan 8.360 nan 0.000 0.460 75 N N -0.123 118.527 118.700 -0.082 0.000 2.120 75 N HA -0.151 4.584 4.740 -0.009 0.000 0.188 75 N C 1.026 176.310 175.510 -0.376 0.000 1.024 75 N CA 0.962 53.851 53.050 -0.269 0.000 0.852 75 N CB 0.084 38.317 38.487 -0.424 0.000 1.003 75 N HN 0.182 nan 8.380 nan 0.000 0.424 76 Y N -0.645 119.651 120.300 -0.006 0.000 2.458 76 Y HA 0.297 4.841 4.550 -0.009 0.000 0.256 76 Y C 1.417 177.314 175.900 -0.006 0.000 1.159 76 Y CA 0.205 58.301 58.100 -0.007 0.000 1.261 76 Y CB 0.641 39.096 38.460 -0.009 0.000 1.119 76 Y HN 0.078 nan 8.280 nan 0.000 0.524 77 G N 1.531 110.390 108.800 0.098 0.000 2.246 77 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.273 77 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.273 77 G C -0.129 174.811 174.900 0.067 0.000 1.055 77 G CA 0.313 45.449 45.100 0.061 0.000 0.851 77 G HN 0.419 nan 8.290 nan 0.000 0.500 78 V N -2.984 116.979 119.914 0.081 0.000 2.881 78 V HA 0.827 4.942 4.120 -0.009 0.000 0.316 78 V C 0.322 176.440 176.094 0.040 0.000 1.070 78 V CA -1.038 61.296 62.300 0.056 0.000 0.976 78 V CB 2.043 33.898 31.823 0.055 0.000 1.038 78 V HN 0.291 nan 8.190 nan 0.000 0.446 79 D N 1.344 121.760 120.400 0.028 0.000 2.417 79 D HA 0.115 4.750 4.640 -0.009 0.000 0.250 79 D C 0.748 177.058 176.300 0.017 0.000 1.166 79 D CA -0.140 53.873 54.000 0.021 0.000 0.881 79 D CB 1.345 42.155 40.800 0.017 0.000 1.164 79 D HN 0.680 nan 8.370 nan 0.000 0.467 80 L N 4.200 125.434 121.223 0.017 0.000 2.046 80 L HA -0.119 4.216 4.340 -0.009 0.000 0.208 80 L C 1.717 178.592 176.870 0.009 0.000 1.077 80 L CA 1.762 56.611 54.840 0.014 0.000 0.747 80 L CB -0.479 41.591 42.059 0.019 0.000 0.896 80 L HN 0.494 nan 8.230 nan 0.000 0.432 81 E N -0.462 119.744 120.200 0.010 0.000 2.072 81 E HA -0.191 4.153 4.350 -0.009 0.000 0.191 81 E C 2.173 178.775 176.600 0.003 0.000 0.985 81 E CA 1.293 57.697 56.400 0.007 0.000 0.801 81 E CB -0.754 28.951 29.700 0.008 0.000 0.750 81 E HN 0.446 nan 8.360 nan 0.000 0.452 82 L N 0.937 122.162 121.223 0.003 0.000 2.046 82 L HA -0.113 4.222 4.340 -0.009 0.000 0.208 82 L C 2.288 179.152 176.870 -0.009 0.000 1.077 82 L CA 1.216 56.056 54.840 -0.000 0.000 0.747 82 L CB -0.661 41.402 42.059 0.006 0.000 0.896 82 L HN 0.137 nan 8.230 nan 0.000 0.432 83 L N -0.511 120.705 121.223 -0.012 0.000 2.042 83 L HA -0.258 4.077 4.340 -0.009 0.000 0.210 83 L C 2.446 179.290 176.870 -0.043 0.000 1.076 83 L CA 1.866 56.687 54.840 -0.032 0.000 0.749 83 L CB -0.647 41.394 42.059 -0.031 0.000 0.893 83 L HN 0.452 nan 8.230 nan 0.000 0.432 84 Q N -0.824 118.960 119.800 -0.025 0.000 2.119 84 Q HA -0.177 4.158 4.340 -0.009 0.000 0.201 84 Q C 2.296 178.290 176.000 -0.011 0.000 0.972 84 Q CA 1.463 57.256 55.803 -0.016 0.000 0.847 84 Q CB -0.168 28.573 28.738 0.005 0.000 0.903 84 Q HN 0.566 nan 8.270 nan 0.000 0.433 85 R N 0.039 120.533 120.500 -0.011 0.000 2.091 85 R HA -0.125 4.210 4.340 -0.009 0.000 0.238 85 R C 2.321 178.608 176.300 -0.021 0.000 1.136 85 R CA 1.427 57.520 56.100 -0.012 0.000 0.959 85 R CB -0.444 29.849 30.300 -0.011 0.000 0.856 85 R HN 0.105 nan 8.270 nan 0.000 0.437 86 V N 1.356 121.252 119.914 -0.031 0.000 2.358 86 V HA -0.244 3.871 4.120 -0.009 0.000 0.246 86 V C 2.297 178.366 176.094 -0.042 0.000 1.047 86 V CA 1.703 63.977 62.300 -0.043 0.000 1.035 86 V CB -0.499 31.294 31.823 -0.049 0.000 0.658 86 V HN 0.364 nan 8.190 nan 0.000 0.452 87 Q N -0.353 119.420 119.800 -0.045 0.000 2.124 87 Q HA -0.208 4.127 4.340 -0.009 0.000 0.202 87 Q C 2.487 178.489 176.000 0.003 0.000 0.977 87 Q CA 1.522 57.306 55.803 -0.032 0.000 0.850 87 Q CB -0.232 28.471 28.738 -0.058 0.000 0.901 87 Q HN 0.587 nan 8.270 nan 0.000 0.429 88 R N 0.245 120.747 120.500 0.004 0.000 2.081 88 R HA -0.119 4.216 4.340 -0.009 0.000 0.235 88 R C 2.282 178.580 176.300 -0.003 0.000 1.131 88 R CA 1.255 57.360 56.100 0.009 0.000 0.960 88 R CB -0.367 29.937 30.300 0.007 0.000 0.856 88 R HN 0.205 nan 8.270 nan 0.000 0.436 89 A N 0.552 123.362 122.820 -0.017 0.000 1.930 89 A HA -0.083 4.232 4.320 -0.009 0.000 0.217 89 A C 2.321 179.886 177.584 -0.031 0.000 1.175 89 A CA 1.150 53.171 52.037 -0.027 0.000 0.627 89 A CB -0.336 18.640 19.000 -0.040 0.000 0.815 89 A HN 0.112 nan 8.150 nan 0.000 0.443 90 V N -0.679 119.218 119.914 -0.029 0.000 2.358 90 V HA 0.061 4.176 4.120 -0.009 0.000 0.246 90 V C 2.069 178.155 176.094 -0.013 0.000 1.047 90 V CA 1.673 63.956 62.300 -0.027 0.000 1.035 90 V CB -1.394 30.414 31.823 -0.025 0.000 0.658 90 V HN 1.183 nan 8.190 nan 0.000 0.452 91 G N -0.489 108.312 108.800 0.003 0.000 2.147 91 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.244 91 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.244 91 G C 0.523 175.435 174.900 0.020 0.000 1.005 91 G CA 0.604 45.711 45.100 0.011 0.000 0.713 91 G HN 0.461 nan 8.290 nan 0.000 0.515 92 L N -0.619 120.624 121.223 0.033 0.000 2.556 92 L HA 0.540 4.874 4.340 -0.009 0.000 0.226 92 L C 1.769 178.676 176.870 0.061 0.000 1.089 92 L CA 0.716 55.581 54.840 0.042 0.000 0.864 92 L CB 0.111 42.195 42.059 0.041 0.000 1.067 92 L HN 0.461 nan 8.230 nan 0.000 0.477 93 A N 0.120 122.992 122.820 0.085 0.000 2.282 93 A HA 0.552 4.867 4.320 -0.009 0.000 0.319 93 A C 0.585 178.199 177.584 0.050 0.000 1.121 93 A CA -0.329 51.760 52.037 0.087 0.000 0.836 93 A CB 0.850 19.974 19.000 0.208 0.000 1.146 93 A HN 0.220 nan 8.150 nan 0.000 0.494 94 R N 0.873 121.381 120.500 0.012 0.000 2.582 94 R HA 0.368 4.703 4.340 -0.009 0.000 0.453 94 R C -1.624 174.671 176.300 -0.008 0.000 0.969 94 R CA 0.192 56.296 56.100 0.008 0.000 1.113 94 R CB 0.668 30.971 30.300 0.004 0.000 1.507 94 R HN 0.484 nan 8.270 nan 0.000 0.587 95 V N 0.849 120.750 119.914 -0.022 0.000 2.483 95 V HA 0.196 4.311 4.120 -0.009 0.000 0.297 95 V C 0.089 176.195 176.094 0.020 0.000 1.027 95 V CA -0.590 61.699 62.300 -0.018 0.000 0.855 95 V CB 1.765 33.558 31.823 -0.049 0.000 0.995 95 V HN 0.073 nan 8.190 nan 0.000 0.424 96 D N 1.633 122.054 120.400 0.035 0.000 2.354 96 D HA -0.008 4.627 4.640 -0.009 0.000 0.209 96 D C 0.714 177.049 176.300 0.058 0.000 1.015 96 D CA 0.175 54.210 54.000 0.059 0.000 0.867 96 D CB 0.289 41.113 40.800 0.041 0.000 0.933 96 D HN 0.673 nan 8.370 nan 0.000 0.520 97 D N 1.204 121.629 120.400 0.041 0.000 2.662 97 D HA -0.097 4.538 4.640 -0.009 0.000 0.233 97 D C -1.434 174.907 176.300 0.068 0.000 1.129 97 D CA -0.876 53.148 54.000 0.040 0.000 0.851 97 D CB 1.322 42.137 40.800 0.024 0.000 1.152 97 D HN 0.118 nan 8.370 nan 0.000 0.507 98 P HA -0.056 nan 4.420 nan 0.000 0.230 98 P C 0.176 177.524 177.300 0.080 0.000 1.158 98 P CA 0.713 63.859 63.100 0.078 0.000 0.769 98 P CB 0.475 32.206 31.700 0.052 0.000 0.807 99 D N -0.625 119.811 120.400 0.059 0.000 2.398 99 D HA 0.152 4.787 4.640 -0.009 0.000 0.210 99 D C 0.649 176.976 176.300 0.044 0.000 1.094 99 D CA -0.033 53.997 54.000 0.051 0.000 0.839 99 D CB 0.501 41.321 40.800 0.034 0.000 0.963 99 D HN 0.080 nan 8.370 nan 0.000 0.506 100 A N 1.112 123.955 122.820 0.039 0.000 2.454 100 A HA 0.257 4.571 4.320 -0.009 0.000 0.260 100 A C 0.548 178.134 177.584 0.004 0.000 1.106 100 A CA -0.187 51.852 52.037 0.003 0.000 0.780 100 A CB 0.511 19.495 19.000 -0.027 0.000 1.044 100 A HN -0.026 nan 8.150 nan 0.000 0.498 101 V N 4.869 124.785 119.914 0.002 0.000 2.153 101 V HA 0.154 4.269 4.120 -0.009 0.000 0.250 101 V C 0.926 177.015 176.094 -0.008 0.000 1.334 101 V CA 0.734 63.056 62.300 0.037 0.000 1.249 101 V CB -0.186 31.668 31.823 0.051 0.000 1.371 101 V HN 0.973 nan 8.190 nan 0.000 0.498 102 V N -0.090 119.771 119.914 -0.088 0.000 3.382 102 V HA 0.410 4.525 4.120 -0.009 0.000 0.296 102 V C 0.391 176.431 176.094 -0.090 0.000 1.529 102 V CA -0.157 62.041 62.300 -0.169 0.000 1.048 102 V CB -0.698 30.945 31.823 -0.300 0.000 0.878 102 V HN 0.698 nan 8.190 nan 0.000 0.442 103 H N 1.173 120.381 119.070 0.230 0.000 2.467 103 H HA 0.683 5.233 4.556 -0.009 0.000 0.326 103 H C 0.044 175.433 175.328 0.101 0.000 1.094 103 H CA -0.624 55.519 56.048 0.160 0.000 1.253 103 H CB 1.376 31.187 29.762 0.081 0.000 1.439 103 H HN 0.177 nan 8.280 nan 0.000 0.479 104 M N 2.518 122.164 119.600 0.076 0.000 2.249 104 M HA -0.030 4.445 4.480 -0.009 0.000 0.340 104 M C 2.033 178.253 176.300 -0.133 0.000 1.166 104 M CA 0.372 55.500 55.300 -0.287 0.000 1.115 104 M CB 0.796 33.254 32.600 -0.236 0.000 1.606 104 M HN 0.724 nan 8.290 nan 0.000 0.448 105 R N 2.465 122.852 120.500 -0.188 0.000 2.096 105 R HA -0.213 4.121 4.340 -0.009 0.000 0.240 105 R C 1.781 178.068 176.300 -0.022 0.000 1.139 105 R CA 2.353 58.418 56.100 -0.058 0.000 0.952 105 R CB -0.332 29.927 30.300 -0.068 0.000 0.854 105 R HN 0.901 nan 8.270 nan 0.000 0.436 106 A N 0.883 123.665 122.820 -0.064 0.000 1.969 106 A HA -0.149 4.166 4.320 -0.009 0.000 0.218 106 A C 1.559 179.115 177.584 -0.046 0.000 1.169 106 A CA 1.709 53.719 52.037 -0.045 0.000 0.635 106 A CB -0.328 18.636 19.000 -0.060 0.000 0.810 106 A HN 0.392 nan 8.150 nan 0.000 0.445 107 D N -0.068 120.308 120.400 -0.039 0.000 2.144 107 D HA -0.070 4.564 4.640 -0.009 0.000 0.199 107 D C 2.071 178.340 176.300 -0.052 0.000 0.984 107 D CA 1.458 55.442 54.000 -0.027 0.000 0.834 107 D CB -0.693 40.118 40.800 0.019 0.000 0.955 107 D HN 0.420 nan 8.370 nan 0.000 0.465 108 G N 0.604 109.381 108.800 -0.037 0.000 2.404 108 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.215 108 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.215 108 G C 1.473 176.286 174.900 -0.145 0.000 1.174 108 G CA 0.788 45.849 45.100 -0.065 0.000 0.780 108 G HN 0.332 nan 8.290 nan 0.000 0.537 109 E N 0.448 120.557 120.200 -0.152 0.000 2.085 109 E HA -0.104 4.241 4.350 -0.009 0.000 0.194 109 E C 2.724 179.128 176.600 -0.325 0.000 0.994 109 E CA 1.161 57.315 56.400 -0.410 0.000 0.801 109 E CB -0.252 29.348 29.700 -0.168 0.000 0.743 109 E HN 0.351 nan 8.360 nan 0.000 0.453 110 A N 1.122 123.841 122.820 -0.169 0.000 1.877 110 A HA -0.076 4.239 4.320 -0.009 0.000 0.216 110 A C 2.434 179.948 177.584 -0.118 0.000 1.186 110 A CA 1.804 53.771 52.037 -0.117 0.000 0.620 110 A CB -0.907 18.049 19.000 -0.073 0.000 0.822 110 A HN 0.419 nan 8.150 nan 0.000 0.443 111 A N -0.226 122.520 122.820 -0.123 0.000 1.978 111 A HA 0.159 4.474 4.320 -0.009 0.000 0.220 111 A C 2.358 179.874 177.584 -0.114 0.000 1.170 111 A CA 1.923 53.896 52.037 -0.108 0.000 0.636 111 A CB -0.852 18.078 19.000 -0.118 0.000 0.810 111 A HN 1.115 nan 8.150 nan 0.000 0.448 112 A N -0.406 122.300 122.820 -0.189 0.000 2.172 112 A HA -0.069 4.246 4.320 -0.009 0.000 0.216 112 A C 2.070 179.576 177.584 -0.130 0.000 1.154 112 A CA 1.029 52.947 52.037 -0.199 0.000 0.701 112 A CB -0.411 18.320 19.000 -0.447 0.000 0.789 112 A HN 0.567 nan 8.150 nan 0.000 0.465 113 R N -0.510 119.933 120.500 -0.094 0.000 2.235 113 R HA 0.015 4.350 4.340 -0.009 0.000 0.213 113 R C 2.263 178.663 176.300 0.168 0.000 1.059 113 R CA 0.801 56.912 56.100 0.019 0.000 0.997 113 R CB -0.320 30.014 30.300 0.057 0.000 0.884 113 R HN 0.502 nan 8.270 nan 0.000 0.462 114 A N 1.150 124.043 122.820 0.121 0.000 1.972 114 A HA -0.258 4.057 4.320 -0.009 0.000 0.219 114 A C 2.103 179.819 177.584 0.221 0.000 1.169 114 A CA 1.359 53.505 52.037 0.183 0.000 0.635 114 A CB -0.376 18.643 19.000 0.031 0.000 0.810 114 A HN 0.330 nan 8.150 nan 0.000 0.446 115 Q N -0.571 119.293 119.800 0.108 0.000 2.135 115 Q HA -0.245 4.090 4.340 -0.009 0.000 0.204 115 Q C 2.178 178.218 176.000 0.066 0.000 0.981 115 Q CA 2.021 57.867 55.803 0.073 0.000 0.856 115 Q CB -0.140 28.619 28.738 0.036 0.000 0.902 115 Q HN 0.485 nan 8.270 nan 0.000 0.425 116 R N -0.346 120.168 120.500 0.024 0.000 2.120 116 R HA -0.106 4.228 4.340 -0.009 0.000 0.234 116 R C 1.633 177.866 176.300 -0.112 0.000 1.123 116 R CA 1.614 57.664 56.100 -0.084 0.000 0.975 116 R CB -0.637 29.548 30.300 -0.192 0.000 0.866 116 R HN 0.369 nan 8.270 nan 0.000 0.446 117 F N -0.872 119.069 119.950 -0.015 0.000 2.171 117 F HA -0.159 4.363 4.527 -0.008 0.000 0.300 117 F C 2.282 178.075 175.800 -0.011 0.000 1.090 117 F CA 1.258 59.250 58.000 -0.014 0.000 1.293 117 F CB -0.457 38.531 39.000 -0.020 0.000 1.013 117 F HN -0.156 nan 8.300 nan 0.000 0.486 118 V N -0.117 119.902 119.914 0.176 0.000 2.358 118 V HA -0.242 3.873 4.120 -0.009 0.000 0.246 118 V C 2.055 178.179 176.094 0.049 0.000 1.047 118 V CA 1.844 64.198 62.300 0.091 0.000 1.035 118 V CB -0.602 31.262 31.823 0.068 0.000 0.658 118 V HN 0.315 nan 8.190 nan 0.000 0.452 119 E N 0.125 120.343 120.200 0.031 0.000 2.160 119 E HA -0.189 4.156 4.350 -0.009 0.000 0.195 119 E C 1.982 178.582 176.600 0.001 0.000 0.991 119 E CA 1.072 57.477 56.400 0.008 0.000 0.810 119 E CB -0.177 29.518 29.700 -0.008 0.000 0.742 119 E HN 0.508 nan 8.360 nan 0.000 0.466 120 L N -0.576 120.645 121.223 -0.002 0.000 2.599 120 L HA 0.072 4.407 4.340 -0.009 0.000 0.230 120 L C 1.372 178.252 176.870 0.016 0.000 1.141 120 L CA 0.484 55.321 54.840 -0.006 0.000 0.877 120 L CB 0.107 42.148 42.059 -0.030 0.000 1.009 120 L HN 0.346 nan 8.230 nan 0.000 0.447 121 G N -0.386 108.430 108.800 0.028 0.000 2.184 121 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.206 121 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.206 121 G C 0.199 175.122 174.900 0.038 0.000 0.995 121 G CA -0.555 44.562 45.100 0.028 0.000 0.651 121 G HN 0.139 nan 8.290 nan 0.000 0.511 122 L N 1.142 122.402 121.223 0.061 0.000 2.439 122 L HA 0.279 4.614 4.340 -0.009 0.000 0.269 122 L C 0.931 177.826 176.870 0.041 0.000 1.179 122 L CA -0.744 54.132 54.840 0.060 0.000 0.828 122 L CB 0.488 42.606 42.059 0.098 0.000 1.106 122 L HN 0.207 nan 8.230 nan 0.000 0.467 123 N N 4.184 122.898 118.700 0.023 0.000 2.452 123 N HA 0.038 4.772 4.740 -0.009 0.000 0.266 123 N C -1.666 173.850 175.510 0.009 0.000 1.209 123 N CA -1.243 51.815 53.050 0.013 0.000 0.929 123 N CB 1.457 39.947 38.487 0.005 0.000 1.063 123 N HN 0.336 nan 8.380 nan 0.000 0.472 124 P HA -0.118 nan 4.420 nan 0.000 0.216 124 P C 0.482 177.776 177.300 -0.009 0.000 1.150 124 P CA 1.116 64.219 63.100 0.004 0.000 0.837 124 P CB 0.402 32.107 31.700 0.008 0.000 0.786 125 D N -0.335 120.060 120.400 -0.009 0.000 2.123 125 D HA -0.166 4.468 4.640 -0.009 0.000 0.196 125 D C 2.177 178.463 176.300 -0.023 0.000 0.992 125 D CA 1.122 55.114 54.000 -0.014 0.000 0.833 125 D CB -0.441 40.353 40.800 -0.010 0.000 0.954 125 D HN 0.204 nan 8.370 nan 0.000 0.455 126 Q N 0.217 120.003 119.800 -0.023 0.000 2.123 126 Q HA -0.020 4.314 4.340 -0.009 0.000 0.199 126 Q C 2.565 178.531 176.000 -0.057 0.000 0.966 126 Q CA 0.319 56.102 55.803 -0.034 0.000 0.845 126 Q CB -0.401 28.322 28.738 -0.025 0.000 0.907 126 Q HN 0.223 nan 8.270 nan 0.000 0.439 127 V N 0.553 120.432 119.914 -0.058 0.000 2.343 127 V HA -0.202 3.912 4.120 -0.009 0.000 0.247 127 V C 2.459 178.489 176.094 -0.107 0.000 1.051 127 V CA 1.344 63.582 62.300 -0.104 0.000 1.036 127 V CB -0.562 31.217 31.823 -0.073 0.000 0.654 127 V HN 0.090 nan 8.190 nan 0.000 0.451 128 V N -0.325 119.548 119.914 -0.068 0.000 2.427 128 V HA -0.234 3.881 4.120 -0.009 0.000 0.248 128 V C 2.271 178.327 176.094 -0.064 0.000 1.051 128 V CA 1.830 64.093 62.300 -0.062 0.000 1.048 128 V CB -0.484 31.316 31.823 -0.039 0.000 0.666 128 V HN 0.446 nan 8.190 nan 0.000 0.456 129 L N -0.623 120.565 121.223 -0.057 0.000 2.083 129 L HA -0.141 4.194 4.340 -0.009 0.000 0.209 129 L C 2.450 179.278 176.870 -0.071 0.000 1.083 129 L CA 1.019 55.827 54.840 -0.054 0.000 0.752 129 L CB -0.617 41.417 42.059 -0.042 0.000 0.899 129 L HN 0.186 nan 8.230 nan 0.000 0.433 130 V N -0.747 119.111 119.914 -0.093 0.000 2.343 130 V HA -0.254 3.861 4.120 -0.009 0.000 0.247 130 V C 2.447 178.465 176.094 -0.127 0.000 1.051 130 V CA 1.538 63.767 62.300 -0.118 0.000 1.036 130 V CB -0.282 31.444 31.823 -0.162 0.000 0.654 130 V HN 0.198 nan 8.190 nan 0.000 0.451 131 V N 0.048 119.882 119.914 -0.133 0.000 2.287 131 V HA -0.331 3.784 4.120 -0.009 0.000 0.248 131 V C 2.574 178.614 176.094 -0.091 0.000 1.053 131 V CA 2.571 64.799 62.300 -0.120 0.000 1.027 131 V CB -0.833 30.926 31.823 -0.107 0.000 0.646 131 V HN 0.508 nan 8.190 nan 0.000 0.447 132 R N -0.201 120.254 120.500 -0.074 0.000 2.083 132 R HA -0.162 4.172 4.340 -0.009 0.000 0.237 132 R C 2.229 178.489 176.300 -0.066 0.000 1.137 132 R CA 2.048 58.111 56.100 -0.061 0.000 0.951 132 R CB -0.365 29.908 30.300 -0.045 0.000 0.851 132 R HN 0.413 nan 8.270 nan 0.000 0.434 133 V N 1.326 121.200 119.914 -0.067 0.000 2.358 133 V HA -0.236 3.879 4.120 -0.009 0.000 0.246 133 V C 2.432 178.479 176.094 -0.079 0.000 1.047 133 V CA 1.598 63.860 62.300 -0.063 0.000 1.035 133 V CB -0.390 31.400 31.823 -0.055 0.000 0.658 133 V HN 0.336 nan 8.190 nan 0.000 0.452 134 L N 0.044 121.213 121.223 -0.089 0.000 2.012 134 L HA -0.192 4.142 4.340 -0.009 0.000 0.210 134 L C 2.718 179.528 176.870 -0.100 0.000 1.073 134 L CA 1.770 56.554 54.840 -0.094 0.000 0.748 134 L CB -0.723 41.273 42.059 -0.106 0.000 0.891 134 L HN 0.367 nan 8.230 nan 0.000 0.431 135 A N -0.401 122.360 122.820 -0.098 0.000 1.933 135 A HA -0.224 4.091 4.320 -0.009 0.000 0.218 135 A C 2.126 179.621 177.584 -0.149 0.000 1.175 135 A CA 1.676 53.652 52.037 -0.102 0.000 0.628 135 A CB -0.429 18.523 19.000 -0.079 0.000 0.814 135 A HN 0.469 nan 8.150 nan 0.000 0.444 136 E N -0.680 119.422 120.200 -0.163 0.000 2.051 136 E HA -0.115 4.230 4.350 -0.009 0.000 0.192 136 E C 2.176 178.476 176.600 -0.501 0.000 0.991 136 E CA 0.822 57.058 56.400 -0.273 0.000 0.799 136 E CB -0.394 29.221 29.700 -0.141 0.000 0.748 136 E HN 0.604 nan 8.360 nan 0.000 0.449 137 G N 1.189 109.833 108.800 -0.260 0.000 2.418 137 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.217 137 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.217 137 G C 1.563 176.359 174.900 -0.173 0.000 1.158 137 G CA 0.520 45.515 45.100 -0.176 0.000 0.771 137 G HN 0.086 nan 8.290 nan 0.000 0.545 138 L N 1.550 122.684 121.223 -0.148 0.000 2.217 138 L HA -0.051 4.284 4.340 -0.009 0.000 0.211 138 L C 3.276 180.089 176.870 -0.095 0.000 1.107 138 L CA 1.200 55.986 54.840 -0.089 0.000 0.783 138 L CB -0.322 41.697 42.059 -0.066 0.000 0.919 138 L HN 0.422 nan 8.230 nan 0.000 0.442 139 S N -1.147 114.444 115.700 -0.182 0.000 2.382 139 S HA -0.217 4.247 4.470 -0.009 0.000 0.228 139 S C 1.937 176.518 174.600 -0.032 0.000 1.027 139 S CA 1.006 59.130 58.200 -0.127 0.000 0.991 139 S CB -0.547 62.558 63.200 -0.158 0.000 0.823 139 S HN 0.438 nan 8.310 nan 0.000 0.469 140 H N 2.267 121.337 119.070 0.000 0.000 2.357 140 H HA 0.256 4.809 4.556 -0.005 0.000 0.301 140 H C 2.702 178.032 175.328 0.003 0.000 1.082 140 H CA 1.210 57.258 56.048 -0.001 0.000 1.342 140 H CB -1.246 28.512 29.762 -0.007 0.000 1.389 140 H HN 0.593 nan 8.280 nan 0.000 0.511 141 A N 1.325 124.207 122.820 0.104 0.000 1.902 141 A HA -0.080 4.235 4.320 -0.009 0.000 0.217 141 A C 2.685 180.301 177.584 0.054 0.000 1.181 141 A CA 1.910 53.985 52.037 0.063 0.000 0.623 141 A CB -0.897 18.123 19.000 0.034 0.000 0.818 141 A HN 0.444 nan 8.150 nan 0.000 0.443 142 A N -0.487 122.358 122.820 0.041 0.000 1.972 142 A HA -0.169 4.146 4.320 -0.009 0.000 0.219 142 A C 2.058 179.678 177.584 0.060 0.000 1.169 142 A CA 1.739 53.801 52.037 0.042 0.000 0.635 142 A CB -0.450 18.566 19.000 0.027 0.000 0.810 142 A HN 0.589 nan 8.150 nan 0.000 0.446 143 E N 0.589 120.833 120.200 0.073 0.000 2.077 143 E HA -0.182 4.162 4.350 -0.009 0.000 0.193 143 E C 2.103 178.759 176.600 0.093 0.000 0.989 143 E CA 1.420 57.870 56.400 0.083 0.000 0.800 143 E CB -0.302 29.451 29.700 0.088 0.000 0.746 143 E HN 0.477 nan 8.360 nan 0.000 0.452 144 A N 0.727 123.595 122.820 0.079 0.000 1.968 144 A HA -0.087 4.228 4.320 -0.009 0.000 0.217 144 A C 2.320 179.970 177.584 0.110 0.000 1.169 144 A CA 1.346 53.430 52.037 0.079 0.000 0.638 144 A CB -0.433 18.593 19.000 0.044 0.000 0.812 144 A HN 0.285 nan 8.150 nan 0.000 0.446 145 M N -1.238 118.414 119.600 0.085 0.000 2.132 145 M HA -0.124 4.351 4.480 -0.009 0.000 0.263 145 M C 2.363 178.712 176.300 0.083 0.000 1.065 145 M CA 1.761 57.106 55.300 0.076 0.000 1.122 145 M CB -0.305 32.327 32.600 0.055 0.000 1.365 145 M HN 0.506 nan 8.290 nan 0.000 0.411 146 R N -0.132 120.420 120.500 0.087 0.000 2.080 146 R HA -0.239 4.096 4.340 -0.009 0.000 0.236 146 R C 2.272 178.627 176.300 0.092 0.000 1.137 146 R CA 2.109 58.257 56.100 0.079 0.000 0.943 146 R CB -0.630 29.718 30.300 0.080 0.000 0.846 146 R HN 0.394 nan 8.270 nan 0.000 0.431 147 Y N 1.304 121.614 120.300 0.016 0.000 2.181 147 Y HA -0.218 4.329 4.550 -0.005 0.000 0.288 147 Y C 2.256 178.162 175.900 0.010 0.000 1.146 147 Y CA 2.399 60.506 58.100 0.012 0.000 1.164 147 Y CB -0.349 38.118 38.460 0.010 0.000 0.982 147 Y HN 0.110 nan 8.280 nan 0.000 0.515 148 T N 0.613 115.295 114.554 0.213 0.000 2.684 148 T HA -0.250 4.095 4.350 -0.009 0.000 0.267 148 T C 2.090 176.793 174.700 0.003 0.000 1.036 148 T CA 1.603 63.773 62.100 0.116 0.000 1.148 148 T CB -0.841 68.097 68.868 0.116 0.000 0.863 148 T HN 0.513 nan 8.240 nan 0.000 0.436 149 A N 1.179 124.003 122.820 0.007 0.000 1.877 149 A HA 0.018 4.333 4.320 -0.009 0.000 0.216 149 A C 2.336 179.886 177.584 -0.057 0.000 1.186 149 A CA 1.238 53.267 52.037 -0.013 0.000 0.620 149 A CB -0.888 18.116 19.000 0.006 0.000 0.822 149 A HN 0.475 nan 8.150 nan 0.000 0.443 150 L N -0.734 120.433 121.223 -0.093 0.000 2.083 150 L HA -0.197 4.138 4.340 -0.009 0.000 0.209 150 L C 2.642 179.401 176.870 -0.185 0.000 1.083 150 L CA 1.685 56.445 54.840 -0.132 0.000 0.752 150 L CB -0.513 41.457 42.059 -0.149 0.000 0.899 150 L HN 0.589 nan 8.230 nan 0.000 0.433 151 E N 0.574 120.608 120.200 -0.277 0.000 2.118 151 E HA -0.270 4.074 4.350 -0.009 0.000 0.195 151 E C 2.164 178.691 176.600 -0.121 0.000 0.992 151 E CA 1.344 57.595 56.400 -0.249 0.000 0.804 151 E CB 0.057 29.590 29.700 -0.279 0.000 0.741 151 E HN 0.492 nan 8.360 nan 0.000 0.458 152 A N 0.545 123.314 122.820 -0.084 0.000 1.897 152 A HA -0.072 4.243 4.320 -0.009 0.000 0.215 152 A C 2.076 179.629 177.584 -0.051 0.000 1.181 152 A CA 0.994 53.002 52.037 -0.050 0.000 0.620 152 A CB -0.297 18.685 19.000 -0.029 0.000 0.821 152 A HN 0.281 nan 8.150 nan 0.000 0.443 153 I N -0.589 119.945 120.570 -0.059 0.000 2.480 153 I HA -0.043 4.122 4.170 -0.009 0.000 0.251 153 I C 0.353 176.432 176.117 -0.063 0.000 1.124 153 I CA 0.261 61.528 61.300 -0.055 0.000 1.444 153 I CB -0.117 37.853 38.000 -0.050 0.000 1.098 153 I HN 0.149 nan 8.210 nan 0.000 0.428 154 M N 3.315 122.870 119.600 -0.075 0.000 2.685 154 M HA 0.112 4.587 4.480 -0.009 0.000 0.316 154 M C -0.233 176.029 176.300 -0.062 0.000 1.523 154 M CA 0.611 55.868 55.300 -0.072 0.000 1.472 154 M CB -0.861 31.688 32.600 -0.085 0.000 1.525 154 M HN 0.050 nan 8.290 nan 0.000 0.471 155 R N 3.051 123.519 120.500 -0.054 0.000 2.457 155 R HA 0.517 4.851 4.340 -0.009 0.000 0.284 155 R C -2.252 174.023 176.300 -0.040 0.000 1.024 155 R CA -2.022 54.051 56.100 -0.044 0.000 1.025 155 R CB -0.124 30.151 30.300 -0.042 0.000 1.063 155 R HN 0.291 nan 8.270 nan 0.000 0.493 156 P HA 0.026 nan 4.420 nan 0.000 0.261 156 P C 0.682 177.965 177.300 -0.028 0.000 1.183 156 P CA 0.859 63.942 63.100 -0.028 0.000 0.761 156 P CB 0.335 32.022 31.700 -0.022 0.000 0.785 157 G N 2.203 110.987 108.800 -0.028 0.000 2.184 157 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.264 157 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.264 157 G C 0.481 175.360 174.900 -0.035 0.000 0.975 157 G CA -0.009 45.074 45.100 -0.028 0.000 0.642 157 G HN 0.877 nan 8.290 nan 0.000 0.536 158 A N 0.817 123.612 122.820 -0.041 0.000 2.511 158 A HA 0.610 4.925 4.320 -0.009 0.000 0.242 158 A C 1.173 178.724 177.584 -0.054 0.000 1.069 158 A CA 1.270 53.276 52.037 -0.052 0.000 0.763 158 A CB 0.083 19.047 19.000 -0.060 0.000 1.001 158 A HN 1.835 nan 8.150 nan 0.000 0.498 159 T N 0.292 114.808 114.554 -0.063 0.000 2.788 159 T HA 0.238 4.582 4.350 -0.009 0.000 0.287 159 T C 0.851 175.502 174.700 -0.081 0.000 1.007 159 T CA 0.327 62.389 62.100 -0.064 0.000 1.005 159 T CB 0.518 69.346 68.868 -0.066 0.000 1.012 159 T HN 0.674 nan 8.240 nan 0.000 0.530 160 E N -0.325 119.832 120.200 -0.072 0.000 2.085 160 E HA -0.111 4.234 4.350 -0.009 0.000 0.194 160 E C 1.875 178.392 176.600 -0.139 0.000 0.994 160 E CA 0.932 57.284 56.400 -0.081 0.000 0.801 160 E CB -0.237 29.432 29.700 -0.051 0.000 0.743 160 E HN 0.546 nan 8.360 nan 0.000 0.453 161 L N 1.447 122.572 121.223 -0.164 0.000 2.056 161 L HA -0.157 4.177 4.340 -0.009 0.000 0.207 161 L C 1.449 178.110 176.870 -0.347 0.000 1.078 161 L CA 1.826 56.490 54.840 -0.293 0.000 0.749 161 L CB -0.309 41.609 42.059 -0.236 0.000 0.901 161 L HN -0.043 nan 8.230 nan 0.000 0.433 162 D N -0.039 120.229 120.400 -0.221 0.000 2.116 162 D HA -0.240 4.395 4.640 -0.009 0.000 0.193 162 D C 2.276 178.463 176.300 -0.188 0.000 0.998 162 D CA 2.156 56.045 54.000 -0.186 0.000 0.836 162 D CB -0.198 40.531 40.800 -0.119 0.000 0.951 162 D HN 0.451 nan 8.370 nan 0.000 0.449 163 I N 0.863 121.334 120.570 -0.164 0.000 2.252 163 I HA -0.222 3.943 4.170 -0.009 0.000 0.245 163 I C 2.479 178.496 176.117 -0.166 0.000 1.102 163 I CA 0.980 62.201 61.300 -0.132 0.000 1.385 163 I CB -0.192 37.751 38.000 -0.095 0.000 1.064 163 I HN -0.075 nan 8.210 nan 0.000 0.414 164 A N 0.900 123.566 122.820 -0.255 0.000 1.877 164 A HA -0.220 4.094 4.320 -0.009 0.000 0.216 164 A C 2.327 179.661 177.584 -0.416 0.000 1.186 164 A CA 1.668 53.512 52.037 -0.321 0.000 0.620 164 A CB -0.451 18.267 19.000 -0.469 0.000 0.822 164 A HN 0.304 nan 8.150 nan 0.000 0.443 165 K N -0.861 119.180 120.400 -0.598 0.000 2.057 165 K HA -0.080 4.235 4.320 -0.009 0.000 0.206 165 K C 2.130 178.654 176.600 -0.127 0.000 1.050 165 K CA 1.042 57.104 56.287 -0.376 0.000 0.935 165 K CB -0.435 31.835 32.500 -0.383 0.000 0.715 165 K HN 0.469 nan 8.250 nan 0.000 0.439 166 G N 0.507 109.230 108.800 -0.129 0.000 2.422 166 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.218 166 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.218 166 G C 1.544 176.426 174.900 -0.031 0.000 1.146 166 G CA 0.993 46.054 45.100 -0.065 0.000 0.769 166 G HN 0.287 nan 8.290 nan 0.000 0.547 167 S N -0.285 115.395 115.700 -0.034 0.000 2.368 167 S HA -0.150 4.314 4.470 -0.009 0.000 0.224 167 S C 2.383 177.010 174.600 0.045 0.000 1.029 167 S CA 1.934 60.136 58.200 0.004 0.000 0.988 167 S CB -0.267 62.937 63.200 0.007 0.000 0.838 167 S HN 0.406 nan 8.310 nan 0.000 0.462 168 Q N 1.022 120.870 119.800 0.081 0.000 2.096 168 Q HA 0.031 4.365 4.340 -0.009 0.000 0.204 168 Q C 2.069 178.126 176.000 0.096 0.000 0.982 168 Q CA 2.026 57.916 55.803 0.145 0.000 0.850 168 Q CB -0.723 28.191 28.738 0.292 0.000 0.901 168 Q HN 0.596 nan 8.270 nan 0.000 0.422 169 A N -0.284 122.578 122.820 0.069 0.000 1.898 169 A HA -0.098 4.217 4.320 -0.009 0.000 0.216 169 A C 1.956 179.563 177.584 0.037 0.000 1.181 169 A CA 1.400 53.468 52.037 0.051 0.000 0.620 169 A CB -0.715 18.306 19.000 0.035 0.000 0.819 169 A HN 0.462 nan 8.150 nan 0.000 0.442 170 L N -0.276 120.964 121.223 0.028 0.000 2.068 170 L HA -0.008 4.326 4.340 -0.009 0.000 0.204 170 L C 2.308 179.195 176.870 0.028 0.000 1.076 170 L CA 1.761 56.613 54.840 0.021 0.000 0.753 170 L CB -0.505 41.560 42.059 0.010 0.000 0.910 170 L HN 0.115 nan 8.230 nan 0.000 0.439 171 V N -0.654 119.281 119.914 0.035 0.000 2.490 171 V HA -0.220 3.894 4.120 -0.009 0.000 0.250 171 V C 2.567 178.686 176.094 0.042 0.000 1.061 171 V CA 1.713 64.036 62.300 0.039 0.000 1.064 171 V CB -0.710 31.140 31.823 0.046 0.000 0.670 171 V HN 0.490 nan 8.190 nan 0.000 0.461 172 S N -0.450 115.278 115.700 0.047 0.000 2.399 172 S HA -0.259 4.205 4.470 -0.009 0.000 0.231 172 S C 1.972 176.592 174.600 0.034 0.000 1.022 172 S CA 1.487 59.713 58.200 0.044 0.000 0.983 172 S CB -0.257 62.972 63.200 0.049 0.000 0.803 172 S HN 0.697 nan 8.310 nan 0.000 0.480 173 Q N 0.131 119.950 119.800 0.031 0.000 2.187 173 Q HA 0.130 4.465 4.340 -0.009 0.000 0.199 173 Q C 2.031 178.045 176.000 0.024 0.000 0.957 173 Q CA 0.812 56.630 55.803 0.025 0.000 0.857 173 Q CB -0.193 28.558 28.738 0.022 0.000 0.929 173 Q HN 0.521 nan 8.270 nan 0.000 0.453 174 I N -0.024 120.561 120.570 0.026 0.000 2.353 174 I HA -0.221 3.944 4.170 -0.009 0.000 0.248 174 I C 2.165 178.297 176.117 0.026 0.000 1.119 174 I CA 0.592 61.907 61.300 0.025 0.000 1.417 174 I CB -0.174 37.842 38.000 0.026 0.000 1.078 174 I HN 0.015 nan 8.210 nan 0.000 0.421 175 V N 2.102 122.032 119.914 0.028 0.000 2.282 175 V HA -0.196 3.919 4.120 -0.009 0.000 0.249 175 V C -0.275 175.834 176.094 0.024 0.000 1.057 175 V CA 2.224 64.540 62.300 0.027 0.000 1.032 175 V CB -1.951 29.890 31.823 0.030 0.000 0.645 175 V HN 0.360 nan 8.190 nan 0.000 0.447 176 P HA -0.090 nan 4.420 nan 0.000 0.225 176 P C 1.641 178.954 177.300 0.021 0.000 1.148 176 P CA 1.269 64.382 63.100 0.021 0.000 0.779 176 P CB -0.057 31.654 31.700 0.019 0.000 0.780 177 L N -1.794 119.442 121.223 0.022 0.000 2.270 177 L HA 0.017 4.352 4.340 -0.009 0.000 0.210 177 L C 2.526 179.412 176.870 0.026 0.000 1.104 177 L CA 0.502 55.356 54.840 0.023 0.000 0.804 177 L CB -0.715 41.357 42.059 0.023 0.000 0.937 177 L HN -0.094 nan 8.230 nan 0.000 0.450 178 L N -0.172 121.067 121.223 0.026 0.000 2.027 178 L HA -0.069 4.265 4.340 -0.009 0.000 0.206 178 L C 2.695 179.583 176.870 0.030 0.000 1.074 178 L CA 1.407 56.264 54.840 0.028 0.000 0.745 178 L CB -1.028 41.047 42.059 0.026 0.000 0.898 178 L HN 0.287 nan 8.230 nan 0.000 0.433 179 G N 0.534 109.351 108.800 0.029 0.000 2.433 179 G HA2 -0.190 3.765 3.960 -0.009 0.000 0.216 179 G HA3 -0.190 3.765 3.960 -0.009 0.000 0.216 179 G C -0.703 174.223 174.900 0.043 0.000 1.186 179 G CA 0.711 45.831 45.100 0.033 0.000 0.779 179 G HN 0.307 nan 8.290 nan 0.000 0.543 180 P HA -0.106 nan 4.420 nan 0.000 0.216 180 P C 1.938 179.269 177.300 0.052 0.000 1.150 180 P CA 1.197 64.323 63.100 0.044 0.000 0.837 180 P CB -0.086 31.632 31.700 0.031 0.000 0.786 181 M N -0.928 118.698 119.600 0.044 0.000 2.067 181 M HA -0.124 4.350 4.480 -0.009 0.000 0.260 181 M C 1.924 178.256 176.300 0.054 0.000 1.069 181 M CA 1.802 57.129 55.300 0.045 0.000 1.117 181 M CB -1.266 31.356 32.600 0.036 0.000 1.334 181 M HN -0.192 nan 8.290 nan 0.000 0.407 182 I N -0.111 120.488 120.570 0.049 0.000 2.394 182 I HA -0.247 3.918 4.170 -0.009 0.000 0.251 182 I C 2.389 178.546 176.117 0.066 0.000 1.136 182 I CA 1.558 62.884 61.300 0.044 0.000 1.425 182 I CB -0.563 37.454 38.000 0.029 0.000 1.079 182 I HN 0.596 nan 8.210 nan 0.000 0.425 183 Q N 0.127 119.985 119.800 0.097 0.000 2.050 183 Q HA -0.271 4.063 4.340 -0.009 0.000 0.202 183 Q C 1.769 177.925 176.000 0.260 0.000 0.980 183 Q CA 2.248 58.159 55.803 0.180 0.000 0.840 183 Q CB -0.119 28.732 28.738 0.188 0.000 0.898 183 Q HN 0.458 nan 8.270 nan 0.000 0.424 184 D N -0.333 120.172 120.400 0.175 0.000 2.117 184 D HA -0.153 4.482 4.640 -0.009 0.000 0.197 184 D C 1.869 178.263 176.300 0.157 0.000 0.987 184 D CA 1.161 55.263 54.000 0.169 0.000 0.829 184 D CB -0.035 40.823 40.800 0.096 0.000 0.961 184 D HN 0.309 nan 8.370 nan 0.000 0.460 185 M N -0.181 119.480 119.600 0.102 0.000 2.159 185 M HA -0.102 4.373 4.480 -0.009 0.000 0.263 185 M C 2.165 178.496 176.300 0.052 0.000 1.063 185 M CA 0.688 56.029 55.300 0.069 0.000 1.110 185 M CB -0.695 31.931 32.600 0.042 0.000 1.374 185 M HN 0.118 nan 8.290 nan 0.000 0.411 186 L N 0.142 121.380 121.223 0.024 0.000 1.994 186 L HA -0.115 4.220 4.340 -0.009 0.000 0.208 186 L C 2.084 178.883 176.870 -0.119 0.000 1.071 186 L CA 1.937 56.725 54.840 -0.087 0.000 0.745 186 L CB -0.966 40.977 42.059 -0.193 0.000 0.892 186 L HN 0.070 nan 8.230 nan 0.000 0.431 187 F N -0.997 118.973 119.950 0.034 0.000 2.216 187 F HA -0.209 4.313 4.527 -0.009 0.000 0.300 187 F C 2.519 178.350 175.800 0.051 0.000 1.085 187 F CA 1.653 59.674 58.000 0.035 0.000 1.326 187 F CB -0.431 38.585 39.000 0.027 0.000 1.027 187 F HN 0.164 nan 8.300 nan 0.000 0.497 188 M N -0.171 119.554 119.600 0.209 0.000 2.108 188 M HA -0.253 4.222 4.480 -0.009 0.000 0.261 188 M C 2.245 178.680 176.300 0.226 0.000 1.066 188 M CA 1.671 57.096 55.300 0.208 0.000 1.107 188 M CB -0.124 32.567 32.600 0.153 0.000 1.356 188 M HN 0.006 nan 8.290 nan 0.000 0.406 189 Q N 0.241 120.111 119.800 0.116 0.000 2.079 189 Q HA -0.090 4.244 4.340 -0.009 0.000 0.200 189 Q C 2.167 178.213 176.000 0.076 0.000 0.974 189 Q CA 1.504 57.359 55.803 0.087 0.000 0.840 189 Q CB -0.552 28.198 28.738 0.019 0.000 0.898 189 Q HN 0.589 nan 8.270 nan 0.000 0.430 190 L N 0.148 121.388 121.223 0.028 0.000 2.131 190 L HA -0.147 4.188 4.340 -0.009 0.000 0.210 190 L C 2.541 179.434 176.870 0.039 0.000 1.092 190 L CA 0.997 55.844 54.840 0.012 0.000 0.759 190 L CB -0.320 41.714 42.059 -0.042 0.000 0.903 190 L HN 0.164 nan 8.230 nan 0.000 0.435 191 R N -1.109 119.421 120.500 0.050 0.000 2.115 191 R HA -0.106 4.229 4.340 -0.009 0.000 0.230 191 R C 1.970 178.150 176.300 -0.200 0.000 1.111 191 R CA 0.867 56.923 56.100 -0.074 0.000 0.976 191 R CB -0.197 30.028 30.300 -0.125 0.000 0.870 191 R HN 0.485 nan 8.270 nan 0.000 0.445 192 H N 0.055 119.142 119.070 0.027 0.000 2.563 192 H HA 0.068 4.619 4.556 -0.008 0.000 0.264 192 H C 1.978 177.312 175.328 0.011 0.000 0.957 192 H CA 0.795 56.854 56.048 0.018 0.000 1.173 192 H CB 0.371 30.142 29.762 0.016 0.000 1.420 192 H HN 0.287 nan 8.280 nan 0.000 0.551 193 M N -1.320 118.332 119.600 0.086 0.000 2.447 193 M HA 0.065 4.540 4.480 -0.009 0.000 0.264 193 M C 1.459 177.772 176.300 0.022 0.000 1.095 193 M CA 1.145 56.474 55.300 0.047 0.000 1.125 193 M CB -0.021 32.596 32.600 0.028 0.000 1.389 193 M HN -0.013 nan 8.290 nan 0.000 0.459 194 M N 1.553 121.156 119.600 0.004 0.000 2.388 194 M HA 0.099 4.573 4.480 -0.009 0.000 0.265 194 M C 1.424 177.715 176.300 -0.015 0.000 1.088 194 M CA 1.007 56.303 55.300 -0.007 0.000 1.134 194 M CB -0.368 32.225 32.600 -0.012 0.000 1.384 194 M HN 0.534 nan 8.290 nan 0.000 0.447 195 E N 0.000 120.181 120.200 -0.032 0.000 2.725 195 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 195 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 195 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440