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 1e9n_1_A DATA FIRST_RESID 43 DATA SEQUENCE ALYEDPPDQK TSPSGKPATL KICSWNVDGL RAWIKKKGLD WVKEEAPDIL DATA SEQUENCE CLQETKCSEN KLPAELQELP GLSHQYWSAP SXXEGYSGVG LLSRQCPLKV DATA SEQUENCE SYGIGDEEHD QEGRVIVAEF DSFVLVTAYV PNAGRGLVRL EYRQRWDEAF DATA SEQUENCE RKFLKGLASR KPLVLCGDLN VAHEEIDLRN PKGNKKNAGF TPQERQGFGE DATA SEQUENCE LLQAVPLADS FRHLYPNTPY AYTFWTYMMN ARSKNVGWRL DYFLLSHSLL DATA SEQUENCE PALCDSKIRS KALGSDHCPI TLYLAL 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.327 177.584 -0.428 0.000 1.274 43 A CA 0.000 51.663 52.037 -0.623 0.000 0.836 43 A CB 0.000 18.850 19.000 -0.249 0.000 0.831 44 L N 0.366 121.458 121.223 -0.217 0.000 2.418 44 L HA 0.566 4.908 4.340 0.003 0.000 0.265 44 L C -0.327 176.653 176.870 0.184 0.000 1.143 44 L CA 0.083 54.921 54.840 -0.003 0.000 0.809 44 L CB 0.466 42.520 42.059 -0.007 0.000 1.124 44 L HN 0.397 nan 8.230 nan 0.000 0.456 45 Y N 1.834 122.160 120.300 0.042 0.000 2.386 45 Y HA 0.420 4.971 4.550 0.003 0.000 0.334 45 Y C -0.587 175.328 175.900 0.025 0.000 1.002 45 Y CA -0.859 57.272 58.100 0.052 0.000 1.068 45 Y CB 1.455 39.929 38.460 0.023 0.000 1.203 45 Y HN 0.706 nan 8.280 nan 0.000 0.443 46 E N 4.968 124.644 120.200 -0.874 0.000 2.279 46 E HA 0.197 4.549 4.350 0.003 0.000 0.252 46 E C -1.581 174.521 176.600 -0.831 0.000 0.894 46 E CA -0.814 55.212 56.400 -0.624 0.000 0.785 46 E CB 0.804 30.333 29.700 -0.286 0.000 1.237 46 E HN 0.689 nan 8.360 nan 0.000 0.418 47 D N 5.414 125.432 120.400 -0.638 0.000 2.487 47 D HA 0.059 4.701 4.640 0.003 0.000 0.243 47 D C -1.967 174.217 176.300 -0.194 0.000 1.154 47 D CA -0.799 53.015 54.000 -0.309 0.000 0.876 47 D CB 0.830 41.650 40.800 0.034 0.000 1.161 47 D HN 0.245 nan 8.370 nan 0.000 0.478 48 P HA 0.203 nan 4.420 nan 0.000 0.271 48 P C -2.609 174.677 177.300 -0.022 0.000 1.244 48 P CA -1.148 61.892 63.100 -0.100 0.000 0.793 48 P CB -0.484 31.161 31.700 -0.093 0.000 0.984 49 P HA 0.092 nan 4.420 nan 0.000 0.269 49 P C -0.558 176.756 177.300 0.023 0.000 1.215 49 P CA 0.182 63.289 63.100 0.011 0.000 0.780 49 P CB 0.085 31.784 31.700 -0.002 0.000 0.898 50 D N 1.173 121.578 120.400 0.008 0.000 2.458 50 D HA 0.059 4.700 4.640 0.003 0.000 0.243 50 D C 0.367 176.581 176.300 -0.144 0.000 1.146 50 D CA 0.616 54.581 54.000 -0.058 0.000 0.877 50 D CB 0.112 40.836 40.800 -0.128 0.000 1.176 50 D HN 0.262 nan 8.370 nan 0.000 0.461 51 Q N 1.509 121.212 119.800 -0.161 0.000 2.347 51 Q HA 0.252 4.594 4.340 0.003 0.000 0.262 51 Q C -0.605 175.213 176.000 -0.302 0.000 0.980 51 Q CA -0.322 55.390 55.803 -0.152 0.000 0.867 51 Q CB 0.989 29.697 28.738 -0.049 0.000 1.242 51 Q HN 0.141 nan 8.270 nan 0.000 0.453 52 K N 1.869 122.102 120.400 -0.278 0.000 2.440 52 K HA 0.218 4.540 4.320 0.003 0.000 0.206 52 K C -0.594 175.920 176.600 -0.144 0.000 1.025 52 K CA 0.234 56.341 56.287 -0.300 0.000 1.135 52 K CB 0.851 33.163 32.500 -0.313 0.000 0.856 52 K HN 0.772 nan 8.250 nan 0.000 0.502 53 T N -2.502 111.989 114.554 -0.105 0.000 2.903 53 T HA 0.425 4.776 4.350 0.003 0.000 0.299 53 T C 0.063 174.732 174.700 -0.052 0.000 1.093 53 T CA -0.973 61.090 62.100 -0.062 0.000 1.002 53 T CB 1.695 70.533 68.868 -0.050 0.000 1.127 53 T HN 0.027 nan 8.240 nan 0.000 0.488 54 S N 1.608 117.285 115.700 -0.039 0.000 2.614 54 S HA 0.398 4.870 4.470 0.003 0.000 0.265 54 S C -1.586 172.995 174.600 -0.031 0.000 1.303 54 S CA -1.068 57.111 58.200 -0.035 0.000 1.000 54 S CB 0.341 63.522 63.200 -0.031 0.000 0.935 54 S HN 0.578 nan 8.310 nan 0.000 0.551 55 P HA -0.091 nan 4.420 nan 0.000 0.218 55 P C 1.442 178.729 177.300 -0.022 0.000 1.148 55 P CA 1.602 64.687 63.100 -0.025 0.000 0.822 55 P CB -0.274 31.415 31.700 -0.019 0.000 0.784 56 S N -1.681 114.006 115.700 -0.021 0.000 2.603 56 S HA 0.249 4.721 4.470 0.003 0.000 0.220 56 S C 1.601 176.190 174.600 -0.018 0.000 0.967 56 S CA 0.713 58.902 58.200 -0.018 0.000 0.920 56 S CB -1.177 62.013 63.200 -0.016 0.000 0.773 56 S HN 0.310 nan 8.310 nan 0.000 0.529 57 G N 0.853 109.640 108.800 -0.022 0.000 2.194 57 G HA2 -0.225 3.737 3.960 0.003 0.000 0.236 57 G HA3 -0.225 3.737 3.960 0.003 0.000 0.236 57 G C -0.097 174.790 174.900 -0.020 0.000 0.987 57 G CA 0.025 45.113 45.100 -0.021 0.000 0.635 57 G HN 0.601 nan 8.290 nan 0.000 0.520 58 K N 1.931 122.319 120.400 -0.020 0.000 2.298 58 K HA 0.423 4.745 4.320 0.003 0.000 0.280 58 K C -2.334 174.253 176.600 -0.021 0.000 1.032 58 K CA -1.423 54.853 56.287 -0.018 0.000 0.958 58 K CB 1.231 33.721 32.500 -0.015 0.000 0.978 58 K HN 0.148 nan 8.250 nan 0.000 0.472 59 P HA 0.032 nan 4.420 nan 0.000 0.274 59 P C -0.846 176.449 177.300 -0.009 0.000 1.231 59 P CA -0.425 62.663 63.100 -0.019 0.000 0.790 59 P CB 0.721 32.414 31.700 -0.012 0.000 0.951 60 A N 2.137 124.955 122.820 -0.004 0.000 2.511 60 A HA 0.307 4.629 4.320 0.003 0.000 0.242 60 A C 1.275 178.882 177.584 0.038 0.000 1.069 60 A CA 0.633 52.690 52.037 0.034 0.000 0.763 60 A CB -0.658 18.410 19.000 0.114 0.000 1.001 60 A HN 0.671 nan 8.150 nan 0.000 0.498 61 T N -0.325 114.240 114.554 0.018 0.000 2.975 61 T HA 0.398 4.750 4.350 0.003 0.000 0.257 61 T C -0.002 174.695 174.700 -0.006 0.000 1.003 61 T CA 0.239 62.344 62.100 0.010 0.000 0.932 61 T CB -0.194 68.673 68.868 -0.002 0.000 1.087 61 T HN 0.698 nan 8.240 nan 0.000 0.512 62 L N 0.965 122.171 121.223 -0.027 0.000 2.438 62 L HA 0.691 5.032 4.340 0.003 0.000 0.270 62 L C -1.259 175.538 176.870 -0.123 0.000 0.972 62 L CA -0.772 54.019 54.840 -0.081 0.000 0.831 62 L CB 2.237 44.210 42.059 -0.142 0.000 1.273 62 L HN 0.068 nan 8.230 nan 0.000 0.405 63 K N 6.121 126.435 120.400 -0.143 0.000 2.450 63 K HA 0.648 4.969 4.320 0.003 0.000 0.257 63 K C -1.595 174.896 176.600 -0.182 0.000 0.953 63 K CA -0.484 55.644 56.287 -0.265 0.000 0.844 63 K CB 1.004 33.337 32.500 -0.278 0.000 1.103 63 K HN 0.704 nan 8.250 nan 0.000 0.429 64 I N 3.971 124.408 120.570 -0.223 0.000 2.406 64 I HA 0.303 4.474 4.170 0.003 0.000 0.290 64 I C -0.517 175.662 176.117 0.104 0.000 0.999 64 I CA -1.118 60.159 61.300 -0.038 0.000 1.124 64 I CB 1.666 39.667 38.000 0.002 0.000 1.289 64 I HN 0.597 nan 8.210 nan 0.000 0.441 65 C N 4.926 124.368 119.300 0.238 0.000 2.351 65 C HA 0.684 5.146 4.460 0.003 0.000 0.326 65 C C 0.200 175.414 174.990 0.374 0.000 1.272 65 C CA -0.055 59.172 59.018 0.348 0.000 1.650 65 C CB 1.121 29.065 27.740 0.339 0.000 2.257 65 C HN 0.839 nan 8.230 nan 0.000 0.505 66 S N 4.901 120.806 115.700 0.342 0.000 2.500 66 S HA 0.854 5.325 4.470 0.003 0.000 0.301 66 S C -1.672 173.037 174.600 0.182 0.000 1.092 66 S CA -0.287 58.014 58.200 0.168 0.000 1.030 66 S CB 0.975 64.112 63.200 -0.106 0.000 1.031 66 S HN 0.814 nan 8.310 nan 0.000 0.483 67 W N 3.698 124.959 121.300 -0.065 0.000 3.372 67 W HA 0.392 5.054 4.660 0.003 0.000 0.315 67 W C -1.416 174.942 176.519 -0.268 0.000 1.223 67 W CA -1.161 56.098 57.345 -0.142 0.000 1.202 67 W CB 0.998 30.372 29.460 -0.143 0.000 1.367 67 W HN 0.764 nan 8.180 nan 0.000 0.531 68 N N 2.659 121.396 118.700 0.062 0.000 2.485 68 N HA 0.322 5.063 4.740 0.003 0.000 0.243 68 N C 0.670 175.897 175.510 -0.472 0.000 0.987 68 N CA -0.190 52.639 53.050 -0.368 0.000 0.940 68 N CB 1.337 39.401 38.487 -0.706 0.000 1.122 68 N HN 0.234 nan 8.380 nan 0.000 0.509 69 V N 0.370 119.857 119.914 -0.712 0.000 3.541 69 V HA 0.173 4.295 4.120 0.003 0.000 0.267 69 V C 0.544 176.398 176.094 -0.400 0.000 1.213 69 V CA 0.412 62.160 62.300 -0.919 0.000 1.149 69 V CB -0.903 29.996 31.823 -1.540 0.000 0.822 69 V HN 0.866 nan 8.190 nan 0.000 0.462 70 D N 1.108 121.334 120.400 -0.289 0.000 2.697 70 D HA 0.079 4.721 4.640 0.003 0.000 0.235 70 D C 0.493 176.758 176.300 -0.059 0.000 1.167 70 D CA 1.601 55.533 54.000 -0.113 0.000 0.656 70 D CB -1.465 39.375 40.800 0.067 0.000 1.025 70 D HN 1.939 nan 8.370 nan 0.000 0.419 71 G N -0.380 108.350 108.800 -0.116 0.000 3.421 71 G HA2 -0.170 3.792 3.960 0.003 0.000 0.686 71 G HA3 -0.170 3.792 3.960 0.003 0.000 0.686 71 G C 0.843 175.750 174.900 0.010 0.000 1.056 71 G CA -0.220 44.852 45.100 -0.045 0.000 0.891 71 G HN 0.435 nan 8.290 nan 0.000 0.514 72 L N 1.559 122.787 121.223 0.008 0.000 1.963 72 L HA -0.215 4.127 4.340 0.003 0.000 0.220 72 L C 3.265 180.249 176.870 0.190 0.000 1.076 72 L CA 2.624 57.536 54.840 0.119 0.000 0.772 72 L CB -0.291 41.800 42.059 0.053 0.000 0.892 72 L HN 0.787 nan 8.230 nan 0.000 0.435 73 R N -0.390 120.159 120.500 0.081 0.000 2.081 73 R HA -0.130 4.212 4.340 0.003 0.000 0.235 73 R C 2.272 178.604 176.300 0.054 0.000 1.131 73 R CA 1.290 57.420 56.100 0.049 0.000 0.960 73 R CB -0.672 29.634 30.300 0.009 0.000 0.856 73 R HN 0.385 nan 8.270 nan 0.000 0.436 74 A N 0.933 123.795 122.820 0.069 0.000 1.969 74 A HA -0.175 4.147 4.320 0.003 0.000 0.218 74 A C 1.869 179.514 177.584 0.102 0.000 1.169 74 A CA 1.014 53.090 52.037 0.065 0.000 0.635 74 A CB -0.693 18.345 19.000 0.064 0.000 0.810 74 A HN 0.586 nan 8.150 nan 0.000 0.445 75 W N 0.568 121.818 121.300 -0.084 0.000 2.378 75 W HA -0.136 4.526 4.660 0.003 0.000 0.313 75 W C 1.765 178.230 176.519 -0.091 0.000 1.197 75 W CA 1.716 58.981 57.345 -0.133 0.000 1.304 75 W CB -0.523 28.796 29.460 -0.234 0.000 1.148 75 W HN 0.273 nan 8.180 nan 0.000 0.494 76 I N 1.157 121.628 120.570 -0.165 0.000 2.194 76 I HA -0.401 3.771 4.170 0.003 0.000 0.246 76 I C 2.513 178.488 176.117 -0.237 0.000 1.093 76 I CA 2.236 63.332 61.300 -0.340 0.000 1.355 76 I CB -0.679 37.257 38.000 -0.106 0.000 1.046 76 I HN -0.015 nan 8.210 nan 0.000 0.413 77 K N 1.879 122.209 120.400 -0.116 0.000 2.074 77 K HA -0.185 4.137 4.320 0.003 0.000 0.209 77 K C 1.087 177.637 176.600 -0.082 0.000 1.048 77 K CA 1.687 57.928 56.287 -0.077 0.000 0.926 77 K CB -0.105 32.373 32.500 -0.037 0.000 0.713 77 K HN 0.153 nan 8.250 nan 0.000 0.444 78 K N 1.407 121.754 120.400 -0.089 0.000 3.173 78 K HA 0.086 4.408 4.320 0.003 0.000 0.255 78 K C -0.764 175.771 176.600 -0.108 0.000 1.235 78 K CA -0.015 56.238 56.287 -0.058 0.000 1.250 78 K CB 0.156 32.657 32.500 0.002 0.000 1.382 78 K HN 0.165 nan 8.250 nan 0.000 0.421 79 K N -0.676 119.636 120.400 -0.148 0.000 2.948 79 K HA -0.262 4.060 4.320 0.003 0.000 0.253 79 K C 1.135 177.580 176.600 -0.258 0.000 0.970 79 K CA 0.443 56.633 56.287 -0.162 0.000 0.716 79 K CB -1.763 30.712 32.500 -0.042 0.000 1.249 79 K HN 0.629 nan 8.250 nan 0.000 0.483 80 G N 0.495 108.886 108.800 -0.682 0.000 2.443 80 G HA2 -0.192 3.770 3.960 0.003 0.000 0.219 80 G HA3 -0.192 3.770 3.960 0.003 0.000 0.219 80 G C 1.217 175.771 174.900 -0.577 0.000 1.131 80 G CA 0.595 45.152 45.100 -0.906 0.000 0.775 80 G HN 0.300 nan 8.290 nan 0.000 0.547 81 L N 0.350 121.146 121.223 -0.713 0.000 2.093 81 L HA -0.044 4.298 4.340 0.003 0.000 0.208 81 L C 2.303 179.173 176.870 -0.000 0.000 1.085 81 L CA 1.169 55.838 54.840 -0.286 0.000 0.755 81 L CB -0.239 41.671 42.059 -0.248 0.000 0.904 81 L HN 0.153 nan 8.230 nan 0.000 0.435 82 D N -1.045 119.349 120.400 -0.010 0.000 2.144 82 D HA -0.238 4.403 4.640 0.003 0.000 0.200 82 D C 1.662 178.037 176.300 0.124 0.000 0.978 82 D CA 1.001 55.033 54.000 0.052 0.000 0.833 82 D CB -0.244 40.576 40.800 0.034 0.000 0.961 82 D HN 0.409 nan 8.370 nan 0.000 0.470 83 W N 1.618 122.975 121.300 0.095 0.000 2.355 83 W HA -0.214 4.447 4.660 0.003 0.000 0.309 83 W C 2.176 178.823 176.519 0.213 0.000 1.206 83 W CA 1.217 58.674 57.345 0.187 0.000 1.284 83 W CB -0.340 29.308 29.460 0.314 0.000 1.145 83 W HN -0.252 nan 8.180 nan 0.000 0.502 84 V N 1.842 122.062 119.914 0.509 0.000 2.332 84 V HA -0.372 3.750 4.120 0.003 0.000 0.248 84 V C 2.504 178.608 176.094 0.018 0.000 1.055 84 V CA 2.270 64.774 62.300 0.340 0.000 1.038 84 V CB -0.873 31.251 31.823 0.501 0.000 0.651 84 V HN 0.166 nan 8.190 nan 0.000 0.450 85 K N -0.408 120.008 120.400 0.027 0.000 2.032 85 K HA -0.203 4.118 4.320 0.003 0.000 0.209 85 K C 2.105 178.642 176.600 -0.105 0.000 1.048 85 K CA 1.412 57.689 56.287 -0.017 0.000 0.927 85 K CB -0.378 32.125 32.500 0.004 0.000 0.712 85 K HN 0.428 nan 8.250 nan 0.000 0.441 86 E N 0.979 121.059 120.200 -0.202 0.000 2.106 86 E HA -0.176 4.176 4.350 0.003 0.000 0.192 86 E C 1.982 178.374 176.600 -0.346 0.000 0.984 86 E CA 1.002 57.248 56.400 -0.257 0.000 0.806 86 E CB -0.074 29.445 29.700 -0.302 0.000 0.750 86 E HN 0.307 nan 8.360 nan 0.000 0.458 87 E N 0.712 120.565 120.200 -0.579 0.000 2.072 87 E HA -0.042 4.310 4.350 0.003 0.000 0.191 87 E C 0.263 176.731 176.600 -0.219 0.000 0.985 87 E CA 1.135 57.214 56.400 -0.536 0.000 0.801 87 E CB -0.193 29.026 29.700 -0.802 0.000 0.750 87 E HN 0.177 nan 8.360 nan 0.000 0.452 88 A N 0.646 123.385 122.820 -0.136 0.000 2.362 88 A HA -0.158 4.164 4.320 0.003 0.000 0.290 88 A C -2.109 175.464 177.584 -0.018 0.000 1.441 88 A CA 0.646 52.657 52.037 -0.042 0.000 0.743 88 A CB -2.057 16.922 19.000 -0.035 0.000 1.125 88 A HN 0.314 nan 8.150 nan 0.000 0.378 89 P HA 0.349 nan 4.420 nan 0.000 0.276 89 P C 0.277 177.599 177.300 0.037 0.000 1.261 89 P CA -0.264 62.843 63.100 0.011 0.000 0.800 89 P CB 0.689 32.435 31.700 0.077 0.000 1.066 90 D N -0.374 120.037 120.400 0.018 0.000 2.271 90 D HA 0.146 4.788 4.640 0.003 0.000 0.206 90 D C 0.610 176.956 176.300 0.076 0.000 0.967 90 D CA 1.144 55.166 54.000 0.038 0.000 0.867 90 D CB 0.410 41.207 40.800 -0.005 0.000 0.960 90 D HN 0.340 nan 8.370 nan 0.000 0.509 91 I N 1.000 121.618 120.570 0.080 0.000 2.569 91 I HA 0.249 4.421 4.170 0.003 0.000 0.290 91 I C -1.310 174.904 176.117 0.161 0.000 1.088 91 I CA -0.984 60.395 61.300 0.132 0.000 1.047 91 I CB 2.938 41.016 38.000 0.129 0.000 1.237 91 I HN -0.267 nan 8.210 nan 0.000 0.421 92 L N 6.764 128.093 121.223 0.177 0.000 2.343 92 L HA 0.564 4.905 4.340 0.003 0.000 0.278 92 L C -1.022 175.937 176.870 0.149 0.000 0.996 92 L CA -0.055 54.904 54.840 0.198 0.000 0.831 92 L CB 1.140 43.337 42.059 0.230 0.000 1.232 92 L HN 0.662 nan 8.230 nan 0.000 0.413 93 C N 5.977 125.374 119.300 0.161 0.000 2.281 93 C HA 0.646 5.107 4.460 0.003 0.000 0.325 93 C C -0.021 175.008 174.990 0.065 0.000 1.282 93 C CA -1.028 58.050 59.018 0.100 0.000 1.640 93 C CB 0.031 27.846 27.740 0.125 0.000 2.288 93 C HN 0.662 nan 8.230 nan 0.000 0.507 94 L N 3.499 124.716 121.223 -0.010 0.000 2.329 94 L HA 0.570 4.912 4.340 0.003 0.000 0.279 94 L C -0.493 176.312 176.870 -0.107 0.000 1.014 94 L CA -0.397 54.386 54.840 -0.094 0.000 0.814 94 L CB 1.415 43.391 42.059 -0.139 0.000 1.257 94 L HN 0.594 nan 8.230 nan 0.000 0.424 95 Q N 1.376 121.058 119.800 -0.197 0.000 2.348 95 Q HA 0.398 4.740 4.340 0.003 0.000 0.271 95 Q C -0.807 174.906 176.000 -0.478 0.000 1.067 95 Q CA -0.762 54.876 55.803 -0.274 0.000 0.839 95 Q CB 1.722 30.338 28.738 -0.202 0.000 1.354 95 Q HN 0.392 nan 8.270 nan 0.000 0.447 96 E N 0.453 120.249 120.200 -0.673 0.000 2.246 96 E HA -0.223 4.129 4.350 0.003 0.000 0.211 96 E C 0.018 176.394 176.600 -0.374 0.000 1.278 96 E CA 0.742 56.735 56.400 -0.679 0.000 0.694 96 E CB -1.006 28.243 29.700 -0.751 0.000 1.166 96 E HN 0.938 nan 8.360 nan 0.000 0.370 97 T N -1.602 112.807 114.554 -0.240 0.000 2.904 97 T HA -0.137 4.215 4.350 0.003 0.000 0.267 97 T C 1.076 175.715 174.700 -0.101 0.000 1.059 97 T CA 0.904 62.930 62.100 -0.125 0.000 1.137 97 T CB -0.320 68.555 68.868 0.011 0.000 0.879 97 T HN 0.482 nan 8.240 nan 0.000 0.467 98 K N -0.441 119.891 120.400 -0.114 0.000 3.071 98 K HA -0.190 4.132 4.320 0.003 0.000 0.262 98 K C -0.283 176.296 176.600 -0.035 0.000 0.977 98 K CA 0.245 56.492 56.287 -0.068 0.000 0.721 98 K CB -3.067 29.405 32.500 -0.047 0.000 1.293 98 K HN 0.535 nan 8.250 nan 0.000 0.475 99 C N 1.169 120.445 119.300 -0.040 0.000 2.752 99 C HA 0.409 4.870 4.460 0.003 0.000 0.360 99 C C 0.145 175.101 174.990 -0.057 0.000 1.081 99 C CA 0.032 59.019 59.018 -0.051 0.000 1.272 99 C CB 1.484 29.178 27.740 -0.077 0.000 1.754 99 C HN 0.550 nan 8.230 nan 0.000 0.483 100 S N 3.388 119.056 115.700 -0.054 0.000 2.579 100 S HA 0.163 4.634 4.470 0.003 0.000 0.275 100 S C 0.985 175.517 174.600 -0.113 0.000 1.345 100 S CA 0.119 58.288 58.200 -0.052 0.000 1.031 100 S CB 1.061 64.239 63.200 -0.036 0.000 0.892 100 S HN 0.950 nan 8.310 nan 0.000 0.529 101 E N 2.178 122.324 120.200 -0.091 0.000 2.160 101 E HA -0.245 4.107 4.350 0.003 0.000 0.195 101 E C 2.219 178.727 176.600 -0.154 0.000 0.991 101 E CA 1.421 57.724 56.400 -0.162 0.000 0.810 101 E CB -0.732 28.949 29.700 -0.032 0.000 0.742 101 E HN 0.868 nan 8.360 nan 0.000 0.466 102 N N 0.262 118.905 118.700 -0.094 0.000 2.270 102 N HA -0.104 4.638 4.740 0.003 0.000 0.181 102 N C 1.911 177.367 175.510 -0.091 0.000 1.016 102 N CA 1.615 54.619 53.050 -0.077 0.000 0.870 102 N CB -0.810 nan 38.487 nan 0.000 0.979 102 N HN 0.302 nan 8.380 nan 0.000 0.431 103 K N 0.390 120.728 120.400 -0.103 0.000 2.410 103 K HA 0.528 4.850 4.320 0.003 0.000 0.200 103 K C 0.571 177.089 176.600 -0.138 0.000 1.023 103 K CA -0.400 55.828 56.287 -0.098 0.000 1.149 103 K CB -0.785 nan 32.500 nan 0.000 0.859 103 K HN 0.580 nan 8.250 nan 0.000 0.514 104 L N 2.155 123.253 121.223 -0.209 0.000 2.525 104 L HA 0.110 4.452 4.340 0.003 0.000 0.278 104 L C -1.927 174.830 176.870 -0.188 0.000 1.218 104 L CA -1.651 53.015 54.840 -0.290 0.000 0.878 104 L CB 0.587 42.360 42.059 -0.476 0.000 1.127 104 L HN 0.241 nan 8.230 nan 0.000 0.492 105 P HA 0.052 nan 4.420 nan 0.000 0.271 105 P C 0.160 177.415 177.300 -0.075 0.000 1.216 105 P CA -0.209 62.839 63.100 -0.087 0.000 0.776 105 P CB 1.052 32.722 31.700 -0.050 0.000 0.881 106 A N 3.351 126.141 122.820 -0.049 0.000 1.908 106 A HA -0.243 4.079 4.320 0.003 0.000 0.218 106 A C 1.896 179.474 177.584 -0.011 0.000 1.181 106 A CA 1.778 53.796 52.037 -0.032 0.000 0.627 106 A CB -1.080 17.904 19.000 -0.026 0.000 0.818 106 A HN 0.559 nan 8.150 nan 0.000 0.445 107 E N -0.021 120.177 120.200 -0.003 0.000 2.086 107 E HA -0.262 4.089 4.350 0.003 0.000 0.205 107 E C 1.728 178.355 176.600 0.047 0.000 1.027 107 E CA 1.545 57.954 56.400 0.016 0.000 0.830 107 E CB -0.610 29.098 29.700 0.013 0.000 0.751 107 E HN 0.427 nan 8.360 nan 0.000 0.456 108 L N 0.824 122.085 121.223 0.064 0.000 2.034 108 L HA -0.283 4.059 4.340 0.003 0.000 0.217 108 L C 2.411 179.361 176.870 0.133 0.000 1.077 108 L CA 1.899 56.817 54.840 0.129 0.000 0.769 108 L CB -0.966 41.165 42.059 0.119 0.000 0.890 108 L HN 0.240 nan 8.230 nan 0.000 0.435 109 Q N -0.960 118.885 119.800 0.075 0.000 2.224 109 Q HA -0.200 4.142 4.340 0.003 0.000 0.203 109 Q C 2.217 178.249 176.000 0.053 0.000 0.970 109 Q CA 1.579 57.423 55.803 0.069 0.000 0.865 109 Q CB 0.096 28.852 28.738 0.030 0.000 0.922 109 Q HN 0.720 nan 8.270 nan 0.000 0.445 110 E N 0.689 120.917 120.200 0.046 0.000 2.204 110 E HA -0.085 4.267 4.350 0.003 0.000 0.195 110 E C 0.900 177.529 176.600 0.049 0.000 0.990 110 E CA 0.479 56.901 56.400 0.037 0.000 0.821 110 E CB -0.794 28.924 29.700 0.030 0.000 0.750 110 E HN 0.395 nan 8.360 nan 0.000 0.477 111 L N 1.702 122.971 121.223 0.077 0.000 2.852 111 L HA -0.058 4.283 4.340 0.003 0.000 0.281 111 L C -1.067 175.842 176.870 0.065 0.000 1.110 111 L CA -0.634 54.260 54.840 0.089 0.000 1.030 111 L CB 0.262 42.404 42.059 0.139 0.000 1.405 111 L HN 0.273 nan 8.230 nan 0.000 0.464 112 P HA -0.178 nan 4.420 nan 0.000 0.213 112 P C 1.227 178.552 177.300 0.042 0.000 1.170 112 P CA 1.817 64.940 63.100 0.038 0.000 0.902 112 P CB 0.195 31.916 31.700 0.036 0.000 0.789 113 G N -1.665 107.169 108.800 0.056 0.000 2.986 113 G HA2 0.238 4.200 3.960 0.003 0.000 0.213 113 G HA3 0.238 4.200 3.960 0.003 0.000 0.213 113 G C 0.444 175.395 174.900 0.085 0.000 1.156 113 G CA -0.051 45.087 45.100 0.064 0.000 0.763 113 G HN 0.195 nan 8.290 nan 0.000 0.547 114 L N 1.934 123.211 121.223 0.090 0.000 2.384 114 L HA 0.316 4.658 4.340 0.003 0.000 0.261 114 L C 0.879 177.795 176.870 0.076 0.000 1.024 114 L CA -0.416 54.493 54.840 0.116 0.000 0.899 114 L CB 1.988 44.131 42.059 0.140 0.000 1.243 114 L HN 0.137 nan 8.230 nan 0.000 0.449 115 S N -1.283 114.415 115.700 -0.003 0.000 2.559 115 S HA 0.174 4.646 4.470 0.003 0.000 0.226 115 S C 0.609 175.042 174.600 -0.277 0.000 1.030 115 S CA -0.274 57.840 58.200 -0.143 0.000 0.956 115 S CB 0.092 63.166 63.200 -0.210 0.000 0.900 115 S HN 0.453 nan 8.310 nan 0.000 0.510 116 H N 2.924 122.034 119.070 0.066 0.000 2.820 116 H HA 0.433 4.991 4.556 0.002 0.000 0.278 116 H C -0.491 174.774 175.328 -0.104 0.000 1.142 116 H CA 0.037 56.081 56.048 -0.007 0.000 1.346 116 H CB 0.226 30.082 29.762 0.156 0.000 1.438 116 H HN 0.555 nan 8.280 nan 0.000 0.473 117 Q N 3.315 122.959 119.800 -0.259 0.000 2.322 117 Q HA 0.357 4.698 4.340 0.003 0.000 0.265 117 Q C -0.953 174.631 176.000 -0.692 0.000 0.985 117 Q CA -0.743 54.875 55.803 -0.308 0.000 0.849 117 Q CB 1.808 30.633 28.738 0.144 0.000 1.274 117 Q HN 0.476 nan 8.270 nan 0.000 0.449 118 Y N 0.453 120.497 120.300 -0.427 0.000 2.509 118 Y HA 0.662 5.213 4.550 0.003 0.000 0.341 118 Y C -0.832 174.708 175.900 -0.601 0.000 1.038 118 Y CA -1.102 56.857 58.100 -0.234 0.000 1.089 118 Y CB 1.339 39.798 38.460 -0.003 0.000 1.241 118 Y HN 0.549 nan 8.280 nan 0.000 0.468 119 W N -0.089 121.425 121.300 0.357 0.000 3.217 119 W HA 0.664 5.326 4.660 0.002 0.000 0.323 119 W C -0.808 175.813 176.519 0.170 0.000 1.216 119 W CA -0.758 56.718 57.345 0.219 0.000 1.194 119 W CB 2.132 31.652 29.460 0.101 0.000 1.397 119 W HN 0.393 nan 8.180 nan 0.000 0.537 120 S N 1.381 117.290 115.700 0.348 0.000 2.547 120 S HA 0.926 5.398 4.470 0.003 0.000 0.281 120 S C -1.013 173.667 174.600 0.133 0.000 1.118 120 S CA -0.223 58.080 58.200 0.172 0.000 0.947 120 S CB 0.979 64.332 63.200 0.256 0.000 1.053 120 S HN 0.951 nan 8.310 nan 0.000 0.482 121 A N 4.260 127.122 122.820 0.069 0.000 2.609 121 A HA 0.883 5.205 4.320 0.003 0.000 0.291 121 A C -3.217 174.390 177.584 0.037 0.000 1.096 121 A CA -1.431 50.635 52.037 0.048 0.000 0.684 121 A CB 0.743 19.768 19.000 0.042 0.000 1.282 121 A HN 0.580 nan 8.150 nan 0.000 0.412 122 P HA 0.449 nan 4.420 nan 0.000 0.268 122 P C 0.772 178.097 177.300 0.042 0.000 1.204 122 P CA 0.923 64.062 63.100 0.064 0.000 0.768 122 P CB 0.539 32.316 31.700 0.130 0.000 0.842 127 G N 0.661 109.494 108.800 0.054 0.000 2.153 127 G HA2 -0.299 3.663 3.960 0.003 0.000 0.252 127 G HA3 -0.299 3.663 3.960 0.003 0.000 0.252 127 G C -0.765 174.224 174.900 0.149 0.000 0.994 127 G CA 1.212 46.353 45.100 0.069 0.000 0.698 127 G HN 0.399 nan 8.290 nan 0.000 0.521 128 Y N -0.506 119.781 120.300 -0.022 0.000 2.519 128 Y HA 0.543 5.095 4.550 0.003 0.000 0.336 128 Y C 0.529 176.424 175.900 -0.009 0.000 1.089 128 Y CA 0.367 58.459 58.100 -0.015 0.000 1.025 128 Y CB 1.315 39.772 38.460 -0.005 0.000 1.318 128 Y HN 1.152 nan 8.280 nan 0.000 0.452 129 S N 2.635 117.896 115.700 -0.730 0.000 3.416 129 S HA 0.014 4.485 4.470 0.003 0.000 0.627 129 S C 0.219 174.647 174.600 -0.286 0.000 2.746 129 S CA 2.663 60.541 58.200 -0.538 0.000 3.896 129 S CB -1.786 61.051 63.200 -0.605 0.000 0.264 129 S HN 2.821 nan 8.310 nan 0.000 1.229 130 G N -0.774 107.944 108.800 -0.137 0.000 2.764 130 G HA2 0.328 4.290 3.960 0.003 0.000 0.686 130 G HA3 0.328 4.290 3.960 0.003 0.000 0.686 130 G C -0.262 174.616 174.900 -0.036 0.000 1.258 130 G CA -0.061 45.016 45.100 -0.039 0.000 0.846 130 G HN 2.104 nan 8.290 nan 0.000 0.596 131 V N 0.398 120.355 119.914 0.072 0.000 3.130 131 V HA 1.101 5.222 4.120 0.003 0.000 0.310 131 V C 0.565 176.760 176.094 0.168 0.000 1.158 131 V CA 0.027 62.375 62.300 0.080 0.000 1.029 131 V CB 1.900 33.773 31.823 0.083 0.000 1.057 131 V HN 2.596 nan 8.190 nan 0.000 0.436 132 G N 0.513 109.348 108.800 0.058 0.000 2.690 132 G HA2 0.715 4.677 3.960 0.003 0.000 0.293 132 G HA3 0.715 4.677 3.960 0.003 0.000 0.293 132 G C -2.113 172.626 174.900 -0.269 0.000 1.399 132 G CA -0.776 44.206 45.100 -0.196 0.000 0.890 132 G HN 1.250 nan 8.290 nan 0.000 0.485 133 L N 0.948 121.911 121.223 -0.433 0.000 2.482 133 L HA 0.614 4.955 4.340 0.003 0.000 0.269 133 L C -1.623 175.159 176.870 -0.146 0.000 0.967 133 L CA -0.802 53.941 54.840 -0.163 0.000 0.851 133 L CB 1.605 43.651 42.059 -0.021 0.000 1.242 133 L HN 0.386 nan 8.230 nan 0.000 0.404 134 L N 3.844 125.039 121.223 -0.047 0.000 2.333 134 L HA 0.680 5.021 4.340 0.003 0.000 0.280 134 L C -0.048 176.927 176.870 0.175 0.000 1.004 134 L CA -0.184 54.688 54.840 0.054 0.000 0.820 134 L CB 1.721 43.823 42.059 0.071 0.000 1.247 134 L HN 0.421 nan 8.230 nan 0.000 0.416 135 S N 1.256 117.106 115.700 0.250 0.000 2.526 135 S HA 0.498 4.969 4.470 0.003 0.000 0.293 135 S C 0.840 175.618 174.600 0.298 0.000 1.092 135 S CA -0.616 57.760 58.200 0.294 0.000 0.980 135 S CB 1.734 65.186 63.200 0.419 0.000 1.048 135 S HN 0.756 nan 8.310 nan 0.000 0.483 136 R N 1.795 122.434 120.500 0.232 0.000 2.066 136 R HA 0.044 4.386 4.340 0.003 0.000 0.232 136 R C 0.098 176.578 176.300 0.300 0.000 1.131 136 R CA 1.231 57.458 56.100 0.212 0.000 0.955 136 R CB -0.040 30.340 30.300 0.133 0.000 0.851 136 R HN 0.665 nan 8.270 nan 0.000 0.432 137 Q N -0.348 119.608 119.800 0.260 0.000 2.222 137 Q HA 0.190 4.531 4.340 0.003 0.000 0.252 137 Q C -1.024 175.064 176.000 0.147 0.000 0.926 137 Q CA -0.723 55.206 55.803 0.209 0.000 0.899 137 Q CB 2.524 31.369 28.738 0.177 0.000 1.250 137 Q HN 0.195 nan 8.270 nan 0.000 0.441 138 C N 3.953 123.120 119.300 -0.221 0.000 2.576 138 C HA 0.338 4.800 4.460 0.003 0.000 0.401 138 C C -1.945 172.946 174.990 -0.165 0.000 1.314 138 C CA -1.348 57.412 59.018 -0.429 0.000 1.855 138 C CB -0.518 26.805 27.740 -0.695 0.000 2.537 138 C HN 0.578 nan 8.230 nan 0.000 0.578 139 P HA 0.109 nan 4.420 nan 0.000 0.272 139 P C 0.598 177.642 177.300 -0.427 0.000 1.230 139 P CA -0.315 62.390 63.100 -0.658 0.000 0.788 139 P CB 0.436 31.581 31.700 -0.924 0.000 0.949 140 L N 0.042 120.994 121.223 -0.453 0.000 2.141 140 L HA 0.062 4.403 4.340 0.003 0.000 0.209 140 L C 1.098 177.816 176.870 -0.252 0.000 1.094 140 L CA 1.791 56.470 54.840 -0.268 0.000 0.763 140 L CB -1.225 40.697 42.059 -0.229 0.000 0.908 140 L HN 0.522 nan 8.230 nan 0.000 0.437 141 K N -1.488 118.702 120.400 -0.350 0.000 2.589 141 K HA 0.457 4.779 4.320 0.003 0.000 0.265 141 K C -1.928 174.430 176.600 -0.403 0.000 0.935 141 K CA -0.393 55.720 56.287 -0.289 0.000 0.850 141 K CB 2.029 34.404 32.500 -0.207 0.000 1.372 141 K HN -0.327 nan 8.250 nan 0.000 0.420 142 V N 2.780 122.461 119.914 -0.389 0.000 2.487 142 V HA 0.570 4.692 4.120 0.003 0.000 0.298 142 V C -0.489 175.330 176.094 -0.458 0.000 1.028 142 V CA -0.471 61.495 62.300 -0.556 0.000 0.860 142 V CB 1.511 32.807 31.823 -0.879 0.000 0.991 142 V HN 0.891 nan 8.190 nan 0.000 0.427 143 S N 4.471 119.849 115.700 -0.537 0.000 2.661 143 S HA 0.874 5.345 4.470 0.003 0.000 0.285 143 S C -1.649 172.577 174.600 -0.625 0.000 1.138 143 S CA -0.647 57.309 58.200 -0.406 0.000 0.855 143 S CB 2.125 65.256 63.200 -0.116 0.000 1.136 143 S HN 0.428 nan 8.310 nan 0.000 0.484 144 Y N -0.027 120.280 120.300 0.011 0.000 2.512 144 Y HA 0.753 5.305 4.550 0.003 0.000 0.348 144 Y C 0.994 176.877 175.900 -0.028 0.000 0.990 144 Y CA 0.107 58.214 58.100 0.011 0.000 1.033 144 Y CB 1.562 40.042 38.460 0.033 0.000 1.259 144 Y HN 1.465 nan 8.280 nan 0.000 0.461 145 G N 1.366 110.225 108.800 0.098 0.000 2.796 145 G HA2 -0.230 3.732 3.960 0.003 0.000 0.226 145 G HA3 -0.230 3.732 3.960 0.003 0.000 0.226 145 G C 0.034 174.730 174.900 -0.339 0.000 1.381 145 G CA -0.122 44.951 45.100 -0.045 0.000 0.867 145 G HN 1.343 nan 8.290 nan 0.000 0.552 146 I N -2.444 117.836 120.570 -0.483 0.000 3.936 146 I HA 0.566 4.738 4.170 0.003 0.000 0.330 146 I C 1.403 177.160 176.117 -0.602 0.000 1.509 146 I CA 0.648 61.286 61.300 -1.104 0.000 1.126 146 I CB 0.074 37.461 38.000 -1.020 0.000 1.115 146 I HN 2.435 nan 8.210 nan 0.000 0.424 147 G N 1.767 110.419 108.800 -0.247 0.000 2.147 147 G HA2 -0.282 3.679 3.960 0.003 0.000 0.244 147 G HA3 -0.282 3.679 3.960 0.003 0.000 0.244 147 G C -0.338 174.548 174.900 -0.023 0.000 1.005 147 G CA 0.508 45.573 45.100 -0.058 0.000 0.713 147 G HN 0.642 nan 8.290 nan 0.000 0.515 148 D N -0.202 120.179 120.400 -0.033 0.000 2.402 148 D HA 0.319 4.960 4.640 0.003 0.000 0.252 148 D C 1.109 177.406 176.300 -0.005 0.000 1.294 148 D CA -0.536 53.470 54.000 0.009 0.000 0.948 148 D CB 0.679 41.526 40.800 0.078 0.000 1.202 148 D HN 0.118 nan 8.370 nan 0.000 0.561 149 E N 2.264 122.453 120.200 -0.019 0.000 2.169 149 E HA -0.293 4.059 4.350 0.003 0.000 0.202 149 E C 1.167 177.737 176.600 -0.050 0.000 1.016 149 E CA 1.388 57.775 56.400 -0.022 0.000 0.817 149 E CB 0.345 30.034 29.700 -0.020 0.000 0.736 149 E HN 0.711 nan 8.360 nan 0.000 0.462 150 E N -0.730 119.384 120.200 -0.144 0.000 2.150 150 E HA -0.185 4.166 4.350 0.003 0.000 0.193 150 E C 1.446 177.935 176.600 -0.185 0.000 0.985 150 E CA 1.058 57.314 56.400 -0.240 0.000 0.814 150 E CB 0.047 29.521 29.700 -0.377 0.000 0.752 150 E HN 0.349 nan 8.360 nan 0.000 0.466 151 H N -0.599 118.584 119.070 0.189 0.000 2.586 151 H HA 0.141 4.699 4.556 0.003 0.000 0.273 151 H C 0.152 175.614 175.328 0.223 0.000 0.997 151 H CA 0.261 56.488 56.048 0.298 0.000 1.177 151 H CB 0.606 30.468 29.762 0.167 0.000 1.471 151 H HN 0.173 nan 8.280 nan 0.000 0.538 152 D N 0.782 121.286 120.400 0.174 0.000 2.491 152 D HA 0.048 4.690 4.640 0.003 0.000 0.228 152 D C 1.069 177.425 176.300 0.094 0.000 1.183 152 D CA 0.141 54.211 54.000 0.117 0.000 0.827 152 D CB 0.623 41.455 40.800 0.054 0.000 0.989 152 D HN 0.253 nan 8.370 nan 0.000 0.494 153 Q N -0.340 119.522 119.800 0.102 0.000 2.217 153 Q HA 0.149 4.490 4.340 0.003 0.000 0.217 153 Q C 0.365 176.412 176.000 0.078 0.000 0.844 153 Q CA 0.178 56.022 55.803 0.068 0.000 0.957 153 Q CB 0.804 29.567 28.738 0.042 0.000 1.127 153 Q HN 0.400 nan 8.270 nan 0.000 0.503 154 E N 0.409 120.668 120.200 0.097 0.000 2.651 154 E HA 0.286 4.638 4.350 0.003 0.000 0.208 154 E C 0.020 176.649 176.600 0.049 0.000 0.997 154 E CA -0.210 56.240 56.400 0.084 0.000 1.020 154 E CB 0.730 30.487 29.700 0.095 0.000 1.052 154 E HN 0.289 nan 8.360 nan 0.000 0.465 155 G N 2.471 111.313 108.800 0.070 0.000 2.352 155 G HA2 -0.337 3.624 3.960 0.003 0.000 0.283 155 G HA3 -0.337 3.624 3.960 0.003 0.000 0.283 155 G C 0.473 175.425 174.900 0.087 0.000 0.946 155 G CA 0.405 45.554 45.100 0.081 0.000 1.317 155 G HN 0.321 nan 8.290 nan 0.000 0.478 156 R N -1.278 119.287 120.500 0.107 0.000 2.419 156 R HA 0.334 4.676 4.340 0.003 0.000 0.235 156 R C 0.228 176.604 176.300 0.128 0.000 0.899 156 R CA 0.241 56.398 56.100 0.096 0.000 1.048 156 R CB 1.330 31.627 30.300 -0.006 0.000 1.182 156 R HN 0.335 nan 8.270 nan 0.000 0.544 157 V N 1.853 121.856 119.914 0.148 0.000 2.623 157 V HA 0.437 4.559 4.120 0.003 0.000 0.304 157 V C -0.775 175.401 176.094 0.137 0.000 1.054 157 V CA -0.714 61.671 62.300 0.141 0.000 0.882 157 V CB 2.553 34.433 31.823 0.095 0.000 1.002 157 V HN 0.054 nan 8.190 nan 0.000 0.424 158 I N 4.247 124.877 120.570 0.099 0.000 2.509 158 I HA 0.601 4.773 4.170 0.003 0.000 0.293 158 I C -0.841 175.245 176.117 -0.051 0.000 1.020 158 I CA -0.963 60.318 61.300 -0.032 0.000 1.088 158 I CB 2.372 40.348 38.000 -0.039 0.000 1.267 158 I HN 0.289 nan 8.210 nan 0.000 0.430 159 V N 5.134 124.944 119.914 -0.175 0.000 2.378 159 V HA 0.712 4.833 4.120 0.003 0.000 0.288 159 V C -0.057 175.881 176.094 -0.259 0.000 1.016 159 V CA -0.523 61.716 62.300 -0.100 0.000 0.840 159 V CB 1.416 33.252 31.823 0.023 0.000 0.994 159 V HN 0.800 nan 8.190 nan 0.000 0.431 160 A N 3.845 126.532 122.820 -0.222 0.000 2.319 160 A HA 0.723 5.045 4.320 0.003 0.000 0.310 160 A C -0.419 176.890 177.584 -0.458 0.000 1.152 160 A CA -0.574 51.220 52.037 -0.405 0.000 0.783 160 A CB 0.993 19.758 19.000 -0.391 0.000 1.184 160 A HN 0.860 nan 8.150 nan 0.000 0.474 161 E N 2.436 122.292 120.200 -0.574 0.000 2.227 161 E HA 0.614 4.965 4.350 0.003 0.000 0.282 161 E C -1.292 174.802 176.600 -0.844 0.000 1.015 161 E CA -0.197 55.881 56.400 -0.536 0.000 0.823 161 E CB 0.596 30.085 29.700 -0.352 0.000 1.081 161 E HN 0.503 nan 8.360 nan 0.000 0.396 162 F N 1.581 121.234 119.950 -0.496 0.000 2.697 162 F HA 0.243 4.772 4.527 0.003 0.000 0.386 162 F C 1.384 177.003 175.800 -0.302 0.000 1.154 162 F CA -0.706 57.022 58.000 -0.453 0.000 1.108 162 F CB 0.699 39.267 39.000 -0.721 0.000 1.429 162 F HN 0.472 nan 8.300 nan 0.000 0.509 163 D N -0.134 120.318 120.400 0.087 0.000 2.078 163 D HA -0.131 4.511 4.640 0.003 0.000 0.193 163 D C 1.933 178.267 176.300 0.057 0.000 0.990 163 D CA 2.214 56.244 54.000 0.050 0.000 0.827 163 D CB -0.360 40.486 40.800 0.075 0.000 0.975 163 D HN 0.377 nan 8.370 nan 0.000 0.451 164 S N -0.819 114.968 115.700 0.145 0.000 2.556 164 S HA 0.202 4.673 4.470 0.003 0.000 0.216 164 S C 0.262 175.052 174.600 0.318 0.000 0.970 164 S CA -0.505 57.816 58.200 0.201 0.000 0.912 164 S CB -0.276 63.046 63.200 0.204 0.000 0.790 164 S HN 0.282 nan 8.310 nan 0.000 0.504 165 F N -2.099 117.900 119.950 0.081 0.000 2.900 165 F HA 0.720 5.248 4.527 0.003 0.000 0.321 165 F C -2.114 173.764 175.800 0.130 0.000 1.160 165 F CA -1.577 56.467 58.000 0.073 0.000 0.890 165 F CB 0.898 39.928 39.000 0.050 0.000 1.334 165 F HN -0.209 nan 8.300 nan 0.000 0.459 166 V N 2.402 122.323 119.914 0.011 0.000 2.540 166 V HA 0.642 4.764 4.120 0.003 0.000 0.302 166 V C -1.211 175.025 176.094 0.237 0.000 1.035 166 V CA -0.658 61.613 62.300 -0.049 0.000 0.873 166 V CB 1.581 33.376 31.823 -0.047 0.000 0.992 166 V HN 0.826 nan 8.190 nan 0.000 0.428 167 L N 6.479 127.821 121.223 0.198 0.000 2.296 167 L HA 0.741 5.083 4.340 0.003 0.000 0.286 167 L C -0.590 176.397 176.870 0.196 0.000 1.023 167 L CA 0.051 55.100 54.840 0.348 0.000 0.812 167 L CB 1.694 44.057 42.059 0.507 0.000 1.223 167 L HN 0.441 nan 8.230 nan 0.000 0.421 168 V N 3.847 123.888 119.914 0.212 0.000 2.540 168 V HA 0.563 4.685 4.120 0.003 0.000 0.302 168 V C -0.044 176.185 176.094 0.226 0.000 1.035 168 V CA -0.534 61.890 62.300 0.207 0.000 0.873 168 V CB 1.803 33.773 31.823 0.245 0.000 0.992 168 V HN 0.819 nan 8.190 nan 0.000 0.428 169 T N 3.622 118.295 114.554 0.199 0.000 2.807 169 T HA 0.822 5.174 4.350 0.003 0.000 0.279 169 T C -0.519 174.301 174.700 0.200 0.000 0.993 169 T CA 0.034 62.243 62.100 0.180 0.000 0.970 169 T CB 1.207 70.152 68.868 0.128 0.000 0.950 169 T HN 1.117 nan 8.240 nan 0.000 0.441 170 A N 3.687 126.633 122.820 0.210 0.000 2.539 170 A HA 0.667 4.988 4.320 0.003 0.000 0.296 170 A C -1.986 175.684 177.584 0.144 0.000 1.073 170 A CA -0.684 51.463 52.037 0.183 0.000 0.700 170 A CB 1.394 20.537 19.000 0.238 0.000 1.296 170 A HN 0.849 nan 8.150 nan 0.000 0.405 171 Y N 2.680 122.937 120.300 -0.073 0.000 2.478 171 Y HA 0.533 5.085 4.550 0.003 0.000 0.329 171 Y C -0.586 175.140 175.900 -0.289 0.000 0.967 171 Y CA -1.067 56.934 58.100 -0.166 0.000 1.255 171 Y CB 0.657 38.999 38.460 -0.196 0.000 1.103 171 Y HN 0.472 nan 8.280 nan 0.000 0.497 172 V N 8.943 128.502 119.914 -0.591 0.000 2.715 172 V HA 0.199 4.321 4.120 0.003 0.000 0.299 172 V C -1.923 173.530 176.094 -1.068 0.000 1.054 172 V CA -1.595 60.193 62.300 -0.853 0.000 1.077 172 V CB 0.554 32.111 31.823 -0.443 0.000 0.972 172 V HN 0.685 nan 8.190 nan 0.000 0.484 173 P HA 0.017 nan 4.420 nan 0.000 0.267 173 P C -0.239 176.770 177.300 -0.486 0.000 1.209 173 P CA 0.094 62.755 63.100 -0.732 0.000 0.763 173 P CB 0.242 31.647 31.700 -0.492 0.000 0.816 174 N N 2.722 121.202 118.700 -0.367 0.000 2.518 174 N HA 0.037 4.779 4.740 0.003 0.000 0.266 174 N C 1.211 176.647 175.510 -0.124 0.000 1.196 174 N CA -0.037 52.872 53.050 -0.234 0.000 0.947 174 N CB 0.995 39.365 38.487 -0.195 0.000 1.098 174 N HN 0.279 nan 8.380 nan 0.000 0.450 175 A N 2.822 125.589 122.820 -0.088 0.000 2.070 175 A HA 0.158 4.479 4.320 0.003 0.000 0.220 175 A C 1.115 178.693 177.584 -0.010 0.000 1.159 175 A CA 1.333 53.354 52.037 -0.027 0.000 0.656 175 A CB -1.102 17.894 19.000 -0.007 0.000 0.800 175 A HN 1.154 nan 8.150 nan 0.000 0.453 176 G N -1.398 107.384 108.800 -0.029 0.000 2.781 176 G HA2 -0.166 3.796 3.960 0.003 0.000 0.683 176 G HA3 -0.166 3.796 3.960 0.003 0.000 0.683 176 G C -0.392 174.506 174.900 -0.003 0.000 1.390 176 G CA -0.370 44.720 45.100 -0.016 0.000 0.850 176 G HN 0.657 nan 8.290 nan 0.000 0.557 177 R N 0.364 120.866 120.500 0.002 0.000 2.522 177 R HA 0.388 4.730 4.340 0.003 0.000 0.284 177 R C 1.648 177.960 176.300 0.019 0.000 1.032 177 R CA 1.258 57.367 56.100 0.015 0.000 1.049 177 R CB 0.192 30.502 30.300 0.016 0.000 0.956 177 R HN 2.341 nan 8.270 nan 0.000 0.422 178 G N 2.831 111.648 108.800 0.028 0.000 2.168 178 G HA2 -0.318 3.643 3.960 0.003 0.000 0.257 178 G HA3 -0.318 3.643 3.960 0.003 0.000 0.257 178 G C 0.528 175.445 174.900 0.029 0.000 0.997 178 G CA 0.291 45.409 45.100 0.029 0.000 0.708 178 G HN 0.757 nan 8.290 nan 0.000 0.520 179 L N -2.579 118.662 121.223 0.030 0.000 3.839 179 L HA -0.318 4.023 4.340 0.003 0.000 0.416 179 L C 2.169 179.058 176.870 0.031 0.000 1.195 179 L CA 0.939 55.798 54.840 0.031 0.000 0.946 179 L CB -2.294 39.787 42.059 0.036 0.000 1.891 179 L HN 1.038 nan 8.230 nan 0.000 0.963 180 V N -2.703 117.227 119.914 0.026 0.000 2.759 180 V HA -0.101 4.020 4.120 0.003 0.000 0.256 180 V C 2.066 178.182 176.094 0.037 0.000 1.080 180 V CA 1.743 64.058 62.300 0.025 0.000 1.101 180 V CB -0.324 31.507 31.823 0.013 0.000 0.698 180 V HN 0.593 nan 8.190 nan 0.000 0.477 181 R N -0.921 119.605 120.500 0.044 0.000 2.397 181 R HA 0.310 4.652 4.340 0.003 0.000 0.241 181 R C 1.748 178.111 176.300 0.106 0.000 0.914 181 R CA 0.095 56.247 56.100 0.086 0.000 1.071 181 R CB 0.208 30.551 30.300 0.072 0.000 1.116 181 R HN 0.497 nan 8.270 nan 0.000 0.524 182 L N 1.876 123.138 121.223 0.065 0.000 1.997 182 L HA -0.235 4.107 4.340 0.003 0.000 0.216 182 L C 1.817 178.725 176.870 0.062 0.000 1.074 182 L CA 1.997 56.867 54.840 0.051 0.000 0.763 182 L CB -0.456 41.627 42.059 0.040 0.000 0.890 182 L HN 0.171 nan 8.230 nan 0.000 0.434 183 E N -1.983 118.265 120.200 0.079 0.000 2.058 183 E HA -0.308 4.044 4.350 0.003 0.000 0.194 183 E C 2.149 178.816 176.600 0.112 0.000 0.997 183 E CA 1.704 58.154 56.400 0.085 0.000 0.801 183 E CB -0.361 29.391 29.700 0.086 0.000 0.746 183 E HN 0.618 nan 8.360 nan 0.000 0.450 184 Y N 1.542 121.877 120.300 0.058 0.000 2.097 184 Y HA -0.289 4.263 4.550 0.003 0.000 0.282 184 Y C 2.359 178.327 175.900 0.114 0.000 1.152 184 Y CA 2.040 60.197 58.100 0.095 0.000 1.136 184 Y CB -0.309 38.193 38.460 0.070 0.000 0.975 184 Y HN -0.110 nan 8.280 nan 0.000 0.498 185 R N 0.994 121.447 120.500 -0.078 0.000 2.113 185 R HA -0.245 4.097 4.340 0.003 0.000 0.244 185 R C 2.127 178.380 176.300 -0.078 0.000 1.142 185 R CA 2.473 58.492 56.100 -0.136 0.000 0.953 185 R CB -0.929 29.345 30.300 -0.042 0.000 0.860 185 R HN 0.645 nan 8.270 nan 0.000 0.438 186 Q N -0.613 119.167 119.800 -0.033 0.000 2.124 186 Q HA -0.106 4.236 4.340 0.003 0.000 0.202 186 Q C 2.276 178.256 176.000 -0.034 0.000 0.977 186 Q CA 1.676 57.475 55.803 -0.006 0.000 0.850 186 Q CB -0.162 28.584 28.738 0.013 0.000 0.901 186 Q HN 0.358 nan 8.270 nan 0.000 0.429 187 R N 0.009 120.465 120.500 -0.073 0.000 2.092 187 R HA -0.127 4.215 4.340 0.003 0.000 0.231 187 R C 2.089 178.266 176.300 -0.206 0.000 1.119 187 R CA 1.224 57.286 56.100 -0.063 0.000 0.970 187 R CB -0.370 29.954 30.300 0.039 0.000 0.864 187 R HN 0.491 nan 8.270 nan 0.000 0.440 188 W N 2.864 123.787 121.300 -0.628 0.000 2.333 188 W HA -0.230 4.431 4.660 0.003 0.000 0.316 188 W C 0.816 177.107 176.519 -0.379 0.000 1.215 188 W CA 1.609 58.462 57.345 -0.819 0.000 1.278 188 W CB -0.534 28.447 29.460 -0.798 0.000 1.154 188 W HN 0.049 nan 8.180 nan 0.000 0.486 189 D N 0.379 120.820 120.400 0.068 0.000 2.133 189 D HA -0.260 4.381 4.640 0.003 0.000 0.192 189 D C 2.065 178.324 176.300 -0.068 0.000 1.001 189 D CA 2.176 56.234 54.000 0.097 0.000 0.844 189 D CB -0.699 40.183 40.800 0.138 0.000 0.944 189 D HN 0.389 nan 8.370 nan 0.000 0.447 190 E N -0.277 119.868 120.200 -0.092 0.000 2.077 190 E HA -0.138 4.214 4.350 0.003 0.000 0.193 190 E C 1.985 178.513 176.600 -0.120 0.000 0.989 190 E CA 0.944 57.293 56.400 -0.085 0.000 0.800 190 E CB -0.004 29.665 29.700 -0.051 0.000 0.746 190 E HN 0.215 nan 8.360 nan 0.000 0.452 191 A N 0.557 123.256 122.820 -0.202 0.000 1.930 191 A HA -0.153 4.168 4.320 0.003 0.000 0.217 191 A C 1.891 179.362 177.584 -0.189 0.000 1.175 191 A CA 0.795 52.715 52.037 -0.194 0.000 0.627 191 A CB -0.573 18.274 19.000 -0.254 0.000 0.815 191 A HN 0.344 nan 8.150 nan 0.000 0.443 192 F N 0.635 120.229 119.950 -0.593 0.000 2.113 192 F HA -0.058 4.470 4.527 0.003 0.000 0.297 192 F C 2.276 177.970 175.800 -0.178 0.000 1.103 192 F CA 1.397 59.088 58.000 -0.514 0.000 1.248 192 F CB -0.689 37.851 39.000 -0.767 0.000 0.999 192 F HN 0.231 nan 8.300 nan 0.000 0.475 193 R N 0.625 121.028 120.500 -0.162 0.000 2.096 193 R HA -0.234 4.108 4.340 0.003 0.000 0.240 193 R C 2.500 178.695 176.300 -0.174 0.000 1.139 193 R CA 2.128 58.101 56.100 -0.212 0.000 0.952 193 R CB -0.427 29.789 30.300 -0.141 0.000 0.854 193 R HN 0.233 nan 8.270 nan 0.000 0.436 194 K N -0.446 119.893 120.400 -0.101 0.000 2.057 194 K HA -0.201 4.120 4.320 0.003 0.000 0.207 194 K C 2.011 178.578 176.600 -0.056 0.000 1.049 194 K CA 1.665 57.910 56.287 -0.070 0.000 0.931 194 K CB -0.306 32.174 32.500 -0.033 0.000 0.714 194 K HN 0.184 nan 8.250 nan 0.000 0.440 195 F N 1.968 121.826 119.950 -0.153 0.000 2.102 195 F HA -0.173 4.356 4.527 0.003 0.000 0.298 195 F C 1.822 177.521 175.800 -0.169 0.000 1.105 195 F CA 1.367 59.290 58.000 -0.128 0.000 1.239 195 F CB -0.319 38.632 39.000 -0.081 0.000 0.991 195 F HN -0.039 nan 8.300 nan 0.000 0.474 196 L N 0.310 121.306 121.223 -0.379 0.000 2.046 196 L HA -0.239 4.103 4.340 0.003 0.000 0.208 196 L C 2.623 179.261 176.870 -0.387 0.000 1.077 196 L CA 1.834 56.388 54.840 -0.477 0.000 0.747 196 L CB -0.842 40.927 42.059 -0.484 0.000 0.896 196 L HN 0.148 nan 8.230 nan 0.000 0.432 197 K N 0.288 120.511 120.400 -0.296 0.000 2.044 197 K HA -0.198 4.123 4.320 0.003 0.000 0.210 197 K C 2.022 178.484 176.600 -0.230 0.000 1.049 197 K CA 1.684 57.832 56.287 -0.232 0.000 0.927 197 K CB -0.364 32.029 32.500 -0.178 0.000 0.713 197 K HN 0.360 nan 8.250 nan 0.000 0.443 198 G N 1.219 109.866 108.800 -0.255 0.000 2.422 198 G HA2 -0.222 3.740 3.960 0.003 0.000 0.218 198 G HA3 -0.222 3.740 3.960 0.003 0.000 0.218 198 G C 1.508 176.244 174.900 -0.273 0.000 1.146 198 G CA 0.520 45.481 45.100 -0.232 0.000 0.769 198 G HN 0.215 nan 8.290 nan 0.000 0.547 199 L N 0.510 121.488 121.223 -0.408 0.000 1.994 199 L HA -0.115 4.227 4.340 0.003 0.000 0.208 199 L C 3.400 180.131 176.870 -0.230 0.000 1.071 199 L CA 1.369 55.986 54.840 -0.373 0.000 0.745 199 L CB -0.428 41.321 42.059 -0.517 0.000 0.892 199 L HN 0.348 nan 8.230 nan 0.000 0.431 200 A N -0.406 122.282 122.820 -0.220 0.000 1.972 200 A HA -0.219 4.103 4.320 0.003 0.000 0.219 200 A C 2.440 179.948 177.584 -0.128 0.000 1.169 200 A CA 1.778 53.722 52.037 -0.156 0.000 0.635 200 A CB -0.620 18.277 19.000 -0.171 0.000 0.810 200 A HN 0.579 nan 8.150 nan 0.000 0.446 201 S N -0.998 114.618 115.700 -0.140 0.000 2.442 201 S HA -0.120 4.351 4.470 0.003 0.000 0.236 201 S C 1.976 176.522 174.600 -0.091 0.000 1.007 201 S CA 1.326 59.460 58.200 -0.111 0.000 0.965 201 S CB -0.274 62.859 63.200 -0.111 0.000 0.773 201 S HN 0.609 nan 8.310 nan 0.000 0.504 202 R N 0.192 120.632 120.500 -0.100 0.000 2.167 202 R HA 0.392 4.734 4.340 0.003 0.000 0.201 202 R C 0.090 176.352 176.300 -0.063 0.000 1.024 202 R CA 0.482 56.533 56.100 -0.080 0.000 1.053 202 R CB 0.288 30.533 30.300 -0.092 0.000 0.987 202 R HN 0.310 nan 8.270 nan 0.000 0.493 203 K N 0.273 120.634 120.400 -0.065 0.000 2.502 203 K HA 0.356 4.678 4.320 0.003 0.000 0.257 203 K C -2.832 173.762 176.600 -0.010 0.000 0.938 203 K CA -2.241 54.027 56.287 -0.032 0.000 0.819 203 K CB 2.307 34.781 32.500 -0.043 0.000 1.333 203 K HN -0.242 nan 8.250 nan 0.000 0.434 204 P HA 0.054 nan 4.420 nan 0.000 0.268 204 P C -1.359 176.010 177.300 0.114 0.000 1.205 204 P CA -0.324 62.811 63.100 0.058 0.000 0.771 204 P CB 0.495 32.244 31.700 0.081 0.000 0.858 205 L N 4.070 125.335 121.223 0.071 0.000 2.362 205 L HA 0.634 4.976 4.340 0.003 0.000 0.271 205 L C -1.372 175.568 176.870 0.116 0.000 1.002 205 L CA -0.668 54.232 54.840 0.101 0.000 0.818 205 L CB 2.282 44.337 42.059 -0.006 0.000 1.298 205 L HN 0.060 nan 8.230 nan 0.000 0.420 206 V N 5.396 125.431 119.914 0.203 0.000 2.444 206 V HA 0.526 4.648 4.120 0.003 0.000 0.294 206 V C -0.771 175.454 176.094 0.219 0.000 1.022 206 V CA -0.464 61.951 62.300 0.192 0.000 0.850 206 V CB 1.461 33.396 31.823 0.186 0.000 0.992 206 V HN 0.742 nan 8.190 nan 0.000 0.426 207 L N 7.351 128.685 121.223 0.186 0.000 2.333 207 L HA 0.933 5.275 4.340 0.003 0.000 0.280 207 L C -0.257 176.727 176.870 0.189 0.000 1.004 207 L CA 0.041 54.985 54.840 0.175 0.000 0.820 207 L CB 1.365 43.473 42.059 0.083 0.000 1.247 207 L HN 0.913 nan 8.230 nan 0.000 0.416 208 C N 2.128 121.520 119.300 0.155 0.000 2.971 208 C HA 1.103 5.564 4.460 0.003 0.000 0.310 208 C C 0.243 175.255 174.990 0.037 0.000 1.285 208 C CA 0.107 59.109 59.018 -0.027 0.000 1.593 208 C CB 0.894 28.461 27.740 -0.287 0.000 2.076 208 C HN 1.537 nan 8.230 nan 0.000 0.472 209 G N 0.929 109.711 108.800 -0.031 0.000 2.362 209 G HA2 0.374 4.335 3.960 0.003 0.000 0.288 209 G HA3 0.374 4.335 3.960 0.003 0.000 0.288 209 G C -2.144 172.807 174.900 0.085 0.000 1.305 209 G CA 0.002 45.133 45.100 0.052 0.000 0.910 209 G HN 1.122 nan 8.290 nan 0.000 0.518 210 D N 0.440 120.897 120.400 0.095 0.000 2.443 210 D HA 0.469 5.111 4.640 0.003 0.000 0.221 210 D C 1.521 177.886 176.300 0.108 0.000 1.097 210 D CA -0.611 53.451 54.000 0.104 0.000 0.865 210 D CB 0.391 41.201 40.800 0.015 0.000 1.034 210 D HN 0.385 nan 8.370 nan 0.000 0.511 211 L N 2.630 123.965 121.223 0.188 0.000 2.599 211 L HA 0.195 4.537 4.340 0.003 0.000 0.230 211 L C 0.470 177.376 176.870 0.060 0.000 1.141 211 L CA -0.254 54.692 54.840 0.177 0.000 0.877 211 L CB -0.990 41.253 42.059 0.307 0.000 1.009 211 L HN 0.453 nan 8.230 nan 0.000 0.447 212 N N -0.076 118.622 118.700 -0.004 0.000 2.714 212 N HA -0.180 4.561 4.740 0.003 0.000 0.252 212 N C -0.731 174.752 175.510 -0.045 0.000 1.014 212 N CA 0.553 53.543 53.050 -0.100 0.000 0.735 212 N CB -0.480 37.876 38.487 -0.218 0.000 0.924 212 N HN 0.173 nan 8.380 nan 0.000 0.540 213 V N -0.513 119.414 119.914 0.022 0.000 2.823 213 V HA 0.662 4.783 4.120 0.003 0.000 0.296 213 V C -1.274 174.873 176.094 0.087 0.000 1.250 213 V CA -0.267 62.055 62.300 0.038 0.000 0.939 213 V CB 1.765 33.555 31.823 -0.055 0.000 1.062 213 V HN 0.189 nan 8.190 nan 0.000 0.433 214 A N 4.574 127.551 122.820 0.262 0.000 2.279 214 A HA 0.443 4.764 4.320 0.003 0.000 0.306 214 A C 0.772 178.558 177.584 0.338 0.000 1.300 214 A CA 0.283 52.489 52.037 0.282 0.000 0.925 214 A CB -0.091 19.042 19.000 0.222 0.000 1.152 214 A HN 1.199 nan 8.150 nan 0.000 0.544 215 H N 1.630 120.740 119.070 0.066 0.000 2.267 215 H HA -0.087 4.471 4.556 0.003 0.000 0.297 215 H C 0.272 175.740 175.328 0.233 0.000 1.080 215 H CA 1.755 57.835 56.048 0.053 0.000 1.278 215 H CB 0.368 30.207 29.762 0.129 0.000 1.365 215 H HN 0.700 nan 8.280 nan 0.000 0.489 216 E N -0.711 119.632 120.200 0.239 0.000 2.404 216 E HA 0.094 4.445 4.350 0.003 0.000 0.264 216 E C 0.977 177.750 176.600 0.288 0.000 0.946 216 E CA -0.522 55.974 56.400 0.161 0.000 0.806 216 E CB 1.077 30.765 29.700 -0.020 0.000 1.334 216 E HN 0.358 nan 8.360 nan 0.000 0.429 217 E N 0.340 120.685 120.200 0.241 0.000 2.118 217 E HA -0.150 4.202 4.350 0.003 0.000 0.195 217 E C 1.812 178.391 176.600 -0.035 0.000 0.992 217 E CA 0.749 57.221 56.400 0.121 0.000 0.804 217 E CB -0.017 29.754 29.700 0.120 0.000 0.741 217 E HN 0.386 nan 8.360 nan 0.000 0.458 218 I N 1.564 122.141 120.570 0.011 0.000 2.700 218 I HA -0.202 3.969 4.170 0.003 0.000 0.261 218 I C 0.815 176.942 176.117 0.017 0.000 1.219 218 I CA 1.042 62.337 61.300 -0.009 0.000 1.463 218 I CB 0.083 38.086 38.000 0.004 0.000 1.092 218 I HN -0.049 nan 8.210 nan 0.000 0.452 219 D N 1.709 122.122 120.400 0.022 0.000 2.363 219 D HA 0.118 4.760 4.640 0.003 0.000 0.226 219 D C 0.431 176.684 176.300 -0.079 0.000 1.020 219 D CA 0.576 54.598 54.000 0.036 0.000 0.892 219 D CB 0.096 40.961 40.800 0.109 0.000 0.900 219 D HN 0.424 nan 8.370 nan 0.000 0.531 220 L N -3.630 117.435 121.223 -0.263 0.000 2.710 220 L HA 0.515 4.857 4.340 0.003 0.000 0.260 220 L C 0.547 177.037 176.870 -0.633 0.000 0.993 220 L CA -0.953 53.447 54.840 -0.732 0.000 0.877 220 L CB 2.133 43.478 42.059 -1.190 0.000 1.461 220 L HN -0.471 nan 8.230 nan 0.000 0.413 221 R N 1.712 121.704 120.500 -0.845 0.000 2.092 221 R HA 0.039 4.381 4.340 0.003 0.000 0.231 221 R C 0.412 176.521 176.300 -0.319 0.000 1.119 221 R CA 1.857 57.722 56.100 -0.391 0.000 0.970 221 R CB -0.231 29.841 30.300 -0.380 0.000 0.864 221 R HN 0.833 nan 8.270 nan 0.000 0.440 222 N N -0.194 118.207 118.700 -0.499 0.000 2.841 222 N HA 0.214 4.955 4.740 0.003 0.000 0.257 222 N C -2.312 172.926 175.510 -0.453 0.000 1.396 222 N CA -2.152 50.679 53.050 -0.366 0.000 0.823 222 N CB 1.418 39.753 38.487 -0.254 0.000 1.162 222 N HN -0.088 nan 8.380 nan 0.000 0.503 223 P HA -0.148 nan 4.420 nan 0.000 0.216 223 P C 1.148 178.457 177.300 0.016 0.000 1.153 223 P CA 1.129 64.020 63.100 -0.349 0.000 0.848 223 P CB 0.577 32.205 31.700 -0.120 0.000 0.787 224 K N -0.277 120.119 120.400 -0.008 0.000 2.001 224 K HA -0.095 4.227 4.320 0.003 0.000 0.214 224 K C 2.282 178.901 176.600 0.032 0.000 1.050 224 K CA 2.001 58.306 56.287 0.031 0.000 0.934 224 K CB -1.203 31.300 32.500 0.006 0.000 0.718 224 K HN 0.182 nan 8.250 nan 0.000 0.443 225 G N 0.567 109.360 108.800 -0.012 0.000 2.776 225 G HA2 -0.125 3.837 3.960 0.003 0.000 0.209 225 G HA3 -0.125 3.837 3.960 0.003 0.000 0.209 225 G C 0.945 175.863 174.900 0.030 0.000 1.145 225 G CA 0.194 45.297 45.100 0.005 0.000 0.791 225 G HN 0.267 nan 8.290 nan 0.000 0.530 226 N N -0.247 118.476 118.700 0.039 0.000 2.171 226 N HA 0.064 4.806 4.740 0.003 0.000 0.212 226 N C 1.436 177.111 175.510 0.276 0.000 1.184 226 N CA -0.076 53.044 53.050 0.117 0.000 0.888 226 N CB 0.477 38.885 38.487 -0.131 0.000 1.038 226 N HN 0.234 nan 8.380 nan 0.000 0.517 227 K N 0.817 121.367 120.400 0.251 0.000 2.360 227 K HA -0.062 4.260 4.320 0.003 0.000 0.201 227 K C 1.189 177.848 176.600 0.098 0.000 1.046 227 K CA 1.114 57.496 56.287 0.158 0.000 0.940 227 K CB 0.192 32.737 32.500 0.074 0.000 0.748 227 K HN -0.032 nan 8.250 nan 0.000 0.465 228 K N -0.150 120.320 120.400 0.117 0.000 2.387 228 K HA 0.143 4.464 4.320 0.003 0.000 0.203 228 K C -0.667 176.003 176.600 0.116 0.000 1.030 228 K CA -0.120 56.222 56.287 0.091 0.000 1.099 228 K CB 0.639 33.180 32.500 0.068 0.000 0.863 228 K HN 0.115 nan 8.250 nan 0.000 0.529 229 N N 0.313 119.119 118.700 0.178 0.000 2.456 229 N HA 0.371 5.113 4.740 0.003 0.000 0.296 229 N C -0.969 174.672 175.510 0.217 0.000 1.102 229 N CA -0.625 52.546 53.050 0.203 0.000 0.924 229 N CB 1.466 40.132 38.487 0.299 0.000 1.186 229 N HN 0.025 nan 8.380 nan 0.000 0.492 230 A N 0.897 123.786 122.820 0.115 0.000 2.584 230 A HA 0.348 4.669 4.320 0.003 0.000 0.239 230 A C 1.426 179.046 177.584 0.061 0.000 1.043 230 A CA 0.975 53.041 52.037 0.048 0.000 0.756 230 A CB -0.846 18.131 19.000 -0.039 0.000 0.963 230 A HN 0.998 nan 8.150 nan 0.000 0.511 231 G N 0.315 109.175 108.800 0.100 0.000 2.194 231 G HA2 -0.214 3.747 3.960 0.003 0.000 0.236 231 G HA3 -0.214 3.747 3.960 0.003 0.000 0.236 231 G C 0.197 175.424 174.900 0.545 0.000 0.987 231 G CA 0.693 45.905 45.100 0.186 0.000 0.635 231 G HN 1.604 nan 8.290 nan 0.000 0.520 232 F N 2.338 122.460 119.950 0.286 0.000 2.875 232 F HA 0.355 4.883 4.527 0.003 0.000 0.334 232 F C 1.107 176.967 175.800 0.102 0.000 1.228 232 F CA 0.529 58.637 58.000 0.180 0.000 1.094 232 F CB 0.159 39.212 39.000 0.089 0.000 1.239 232 F HN 0.306 nan 8.300 nan 0.000 0.509 233 T N -1.453 113.144 114.554 0.070 0.000 2.868 233 T HA 0.270 4.622 4.350 0.003 0.000 0.292 233 T C -1.698 172.929 174.700 -0.122 0.000 1.028 233 T CA -1.444 60.640 62.100 -0.026 0.000 1.059 233 T CB 1.317 70.199 68.868 0.023 0.000 0.991 233 T HN -0.142 nan 8.240 nan 0.000 0.531 234 P HA -0.082 nan 4.420 nan 0.000 0.217 234 P C 1.554 178.827 177.300 -0.045 0.000 1.150 234 P CA 1.047 64.078 63.100 -0.115 0.000 0.832 234 P CB 0.026 31.677 31.700 -0.082 0.000 0.787 235 Q N -0.010 119.779 119.800 -0.017 0.000 2.030 235 Q HA -0.190 4.152 4.340 0.003 0.000 0.204 235 Q C 2.200 178.220 176.000 0.033 0.000 0.986 235 Q CA 1.697 57.507 55.803 0.011 0.000 0.843 235 Q CB -0.809 27.939 28.738 0.017 0.000 0.904 235 Q HN 0.379 nan 8.270 nan 0.000 0.420 236 E N 0.095 120.316 120.200 0.034 0.000 2.031 236 E HA -0.160 4.191 4.350 0.003 0.000 0.193 236 E C 2.093 178.756 176.600 0.104 0.000 0.994 236 E CA 0.981 57.421 56.400 0.066 0.000 0.800 236 E CB -0.031 29.708 29.700 0.065 0.000 0.752 236 E HN 0.219 nan 8.360 nan 0.000 0.447 237 R N 0.455 120.998 120.500 0.071 0.000 2.091 237 R HA -0.221 4.120 4.340 0.003 0.000 0.238 237 R C 2.485 178.906 176.300 0.201 0.000 1.136 237 R CA 1.669 57.857 56.100 0.147 0.000 0.959 237 R CB -0.301 30.005 30.300 0.010 0.000 0.856 237 R HN 0.135 nan 8.270 nan 0.000 0.437 238 Q N 0.607 120.470 119.800 0.105 0.000 2.084 238 Q HA -0.105 4.237 4.340 0.003 0.000 0.202 238 Q C 2.008 178.069 176.000 0.102 0.000 0.978 238 Q CA 2.078 57.938 55.803 0.094 0.000 0.844 238 Q CB -0.594 28.169 28.738 0.043 0.000 0.898 238 Q HN 0.320 nan 8.270 nan 0.000 0.426 239 G N -0.402 108.461 108.800 0.104 0.000 2.418 239 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 239 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 239 G C 1.228 176.184 174.900 0.094 0.000 1.158 239 G CA 0.721 45.876 45.100 0.091 0.000 0.771 239 G HN 0.434 nan 8.290 nan 0.000 0.545 240 F N 2.300 122.224 119.950 -0.043 0.000 2.075 240 F HA 0.016 4.545 4.527 0.003 0.000 0.297 240 F C 2.698 178.370 175.800 -0.212 0.000 1.113 240 F CA 1.620 59.521 58.000 -0.165 0.000 1.218 240 F CB -0.606 38.245 39.000 -0.248 0.000 0.984 240 F HN 0.133 nan 8.300 nan 0.000 0.472 241 G N -0.829 108.001 108.800 0.049 0.000 2.440 241 G HA2 -0.315 3.647 3.960 0.003 0.000 0.218 241 G HA3 -0.315 3.647 3.960 0.003 0.000 0.218 241 G C 1.598 176.461 174.900 -0.062 0.000 1.154 241 G CA 0.956 46.091 45.100 0.057 0.000 0.767 241 G HN 0.445 nan 8.290 nan 0.000 0.552 242 E N -0.604 119.567 120.200 -0.049 0.000 2.106 242 E HA -0.086 4.266 4.350 0.003 0.000 0.192 242 E C 2.385 178.900 176.600 -0.142 0.000 0.984 242 E CA 0.529 56.887 56.400 -0.069 0.000 0.806 242 E CB -0.147 29.531 29.700 -0.037 0.000 0.750 242 E HN 0.314 nan 8.360 nan 0.000 0.458 243 L N 0.981 122.075 121.223 -0.215 0.000 1.989 243 L HA -0.220 4.122 4.340 0.003 0.000 0.211 243 L C 2.015 178.692 176.870 -0.322 0.000 1.071 243 L CA 1.670 56.330 54.840 -0.300 0.000 0.749 243 L CB -0.599 41.206 42.059 -0.424 0.000 0.890 243 L HN 0.207 nan 8.230 nan 0.000 0.431 244 L N -0.983 120.008 121.223 -0.386 0.000 1.990 244 L HA -0.299 4.043 4.340 0.003 0.000 0.213 244 L C 2.698 179.482 176.870 -0.143 0.000 1.072 244 L CA 2.108 56.780 54.840 -0.280 0.000 0.755 244 L CB -0.674 41.237 42.059 -0.246 0.000 0.889 244 L HN 0.473 nan 8.230 nan 0.000 0.432 245 Q N -0.606 119.131 119.800 -0.104 0.000 2.079 245 Q HA -0.164 4.177 4.340 0.003 0.000 0.200 245 Q C 2.218 178.160 176.000 -0.097 0.000 0.974 245 Q CA 1.576 57.342 55.803 -0.062 0.000 0.840 245 Q CB 0.007 28.726 28.738 -0.032 0.000 0.898 245 Q HN 0.523 nan 8.270 nan 0.000 0.430 246 A N -0.491 122.257 122.820 -0.120 0.000 1.930 246 A HA -0.060 4.262 4.320 0.003 0.000 0.215 246 A C 2.139 179.628 177.584 -0.158 0.000 1.176 246 A CA 0.982 52.944 52.037 -0.124 0.000 0.632 246 A CB -0.452 18.480 19.000 -0.114 0.000 0.819 246 A HN 0.267 nan 8.150 nan 0.000 0.445 247 V N 0.818 120.614 119.914 -0.197 0.000 2.233 247 V HA -0.083 4.038 4.120 0.003 0.000 0.247 247 V C -1.116 174.843 176.094 -0.225 0.000 1.050 247 V CA 1.928 64.096 62.300 -0.219 0.000 1.010 247 V CB -1.617 30.058 31.823 -0.246 0.000 0.637 247 V HN 0.497 nan 8.190 nan 0.000 0.444 248 P HA 0.571 nan 4.420 nan 0.000 0.285 248 P C -1.140 175.946 177.300 -0.357 0.000 1.285 248 P CA -0.401 62.506 63.100 -0.321 0.000 0.854 248 P CB 1.827 33.264 31.700 -0.437 0.000 1.180 249 L N -0.196 120.902 121.223 -0.208 0.000 2.393 249 L HA 0.760 5.102 4.340 0.003 0.000 0.260 249 L C -0.278 176.678 176.870 0.144 0.000 1.002 249 L CA -1.054 53.742 54.840 -0.074 0.000 0.818 249 L CB 2.180 44.158 42.059 -0.134 0.000 1.369 249 L HN 0.370 nan 8.230 nan 0.000 0.412 250 A N 0.294 123.233 122.820 0.198 0.000 2.337 250 A HA 0.490 4.812 4.320 0.003 0.000 0.329 250 A C -1.048 176.618 177.584 0.137 0.000 1.146 250 A CA -0.428 51.702 52.037 0.154 0.000 0.800 250 A CB 1.079 20.093 19.000 0.023 0.000 1.220 250 A HN 0.662 nan 8.150 nan 0.000 0.472 251 D N 2.305 122.826 120.400 0.202 0.000 2.374 251 D HA 0.167 4.809 4.640 0.003 0.000 0.240 251 D C 1.552 178.056 176.300 0.341 0.000 1.229 251 D CA 0.648 54.845 54.000 0.328 0.000 0.895 251 D CB 0.691 41.761 40.800 0.449 0.000 1.046 251 D HN 0.483 nan 8.370 nan 0.000 0.498 252 S N 3.900 119.790 115.700 0.316 0.000 2.368 252 S HA -0.295 4.176 4.470 0.003 0.000 0.226 252 S C 1.968 176.776 174.600 0.348 0.000 1.044 252 S CA 0.858 59.218 58.200 0.267 0.000 1.062 252 S CB -0.887 62.466 63.200 0.257 0.000 0.931 252 S HN 0.560 nan 8.310 nan 0.000 0.440 253 F N 2.777 122.917 119.950 0.317 0.000 2.075 253 F HA 0.008 4.537 4.527 0.003 0.000 0.297 253 F C 2.735 178.727 175.800 0.320 0.000 1.113 253 F CA 1.789 59.996 58.000 0.345 0.000 1.218 253 F CB -0.368 38.808 39.000 0.293 0.000 0.984 253 F HN 0.101 nan 8.300 nan 0.000 0.472 254 R N -0.270 120.497 120.500 0.445 0.000 2.120 254 R HA -0.191 4.150 4.340 0.003 0.000 0.234 254 R C 2.188 178.557 176.300 0.116 0.000 1.123 254 R CA 1.943 58.217 56.100 0.289 0.000 0.975 254 R CB -1.278 29.255 30.300 0.388 0.000 0.866 254 R HN 0.591 nan 8.270 nan 0.000 0.446 255 H N -0.707 118.387 119.070 0.040 0.000 2.387 255 H HA -0.018 4.540 4.556 0.003 0.000 0.299 255 H C 1.585 176.797 175.328 -0.194 0.000 1.090 255 H CA 2.113 58.131 56.048 -0.051 0.000 1.332 255 H CB 0.038 29.785 29.762 -0.026 0.000 1.386 255 H HN 0.183 nan 8.280 nan 0.000 0.516 256 L N -1.005 120.095 121.223 -0.206 0.000 2.249 256 L HA -0.022 4.320 4.340 0.003 0.000 0.207 256 L C 0.350 176.650 176.870 -0.950 0.000 1.090 256 L CA 0.414 54.883 54.840 -0.619 0.000 0.802 256 L CB 0.205 41.743 42.059 -0.869 0.000 0.947 256 L HN 0.292 nan 8.230 nan 0.000 0.453 257 Y N -0.975 119.124 120.300 -0.335 0.000 2.525 257 Y HA 0.273 4.824 4.550 0.003 0.000 0.365 257 Y C -1.588 174.194 175.900 -0.195 0.000 0.929 257 Y CA -2.593 55.299 58.100 -0.347 0.000 1.196 257 Y CB -0.514 37.569 38.460 -0.628 0.000 1.232 257 Y HN -0.029 nan 8.280 nan 0.000 0.613 258 P HA -0.209 nan 4.420 nan 0.000 0.217 258 P C 0.189 177.503 177.300 0.023 0.000 1.151 258 P CA 1.755 64.845 63.100 -0.018 0.000 0.849 258 P CB 0.411 32.070 31.700 -0.069 0.000 0.787 259 N N -1.377 117.335 118.700 0.021 0.000 2.338 259 N HA 0.076 4.817 4.740 0.003 0.000 0.251 259 N C -0.408 175.118 175.510 0.026 0.000 1.199 259 N CA 0.168 53.230 53.050 0.019 0.000 0.879 259 N CB 0.334 38.823 38.487 0.004 0.000 1.159 259 N HN 0.070 nan 8.380 nan 0.000 0.514 260 T N 3.252 117.848 114.554 0.070 0.000 2.738 260 T HA 0.285 4.636 4.350 0.003 0.000 0.298 260 T C -2.045 172.652 174.700 -0.005 0.000 0.962 260 T CA -1.113 61.035 62.100 0.081 0.000 0.972 260 T CB 2.054 71.031 68.868 0.180 0.000 0.928 260 T HN 0.144 nan 8.240 nan 0.000 0.474 261 P HA 0.198 nan 4.420 nan 0.000 0.302 261 P C -0.175 176.826 177.300 -0.499 0.000 1.307 261 P CA -0.601 62.216 63.100 -0.472 0.000 0.754 261 P CB 0.276 31.474 31.700 -0.838 0.000 1.298 262 Y N -3.839 116.328 120.300 -0.221 0.000 4.317 262 Y HA -0.210 4.342 4.550 0.003 0.000 0.212 262 Y C 0.790 176.012 175.900 -1.131 0.000 1.080 262 Y CA 0.451 58.253 58.100 -0.496 0.000 1.735 262 Y CB -3.013 35.408 38.460 -0.066 0.000 1.567 262 Y HN 0.403 nan 8.280 nan 0.000 0.619 263 A N 0.021 122.065 122.820 -1.294 0.000 2.444 263 A HA 0.668 4.989 4.320 0.003 0.000 0.332 263 A C -0.551 176.379 177.584 -1.091 0.000 1.430 263 A CA -0.436 50.695 52.037 -1.510 0.000 0.975 263 A CB -0.164 18.105 19.000 -1.219 0.000 1.147 263 A HN 0.218 nan 8.150 nan 0.000 0.524 264 Y N -0.048 119.990 120.300 -0.436 0.000 2.621 264 Y HA 0.627 5.178 4.550 0.003 0.000 0.334 264 Y C 1.411 176.939 175.900 -0.619 0.000 1.074 264 Y CA -0.570 57.212 58.100 -0.530 0.000 1.149 264 Y CB 1.575 39.645 38.460 -0.650 0.000 1.302 264 Y HN 0.527 nan 8.280 nan 0.000 0.501 265 T N -3.180 111.025 114.554 -0.582 0.000 3.058 265 T HA 0.326 4.678 4.350 0.003 0.000 0.278 265 T C -0.667 173.651 174.700 -0.637 0.000 0.974 265 T CA -0.018 61.796 62.100 -0.477 0.000 0.893 265 T CB -0.226 68.491 68.868 -0.251 0.000 1.138 265 T HN 0.360 nan 8.240 nan 0.000 0.529 266 F N 1.309 120.528 119.950 -1.219 0.000 2.574 266 F HA 0.654 5.182 4.527 0.003 0.000 0.313 266 F C -2.381 172.817 175.800 -1.003 0.000 1.130 266 F CA -1.576 55.796 58.000 -1.046 0.000 0.936 266 F CB 1.534 39.885 39.000 -1.082 0.000 1.219 266 F HN 0.114 nan 8.300 nan 0.000 0.445 267 W N 5.193 125.691 121.300 -1.337 0.000 2.900 267 W HA 0.259 4.921 4.660 0.003 0.000 0.336 267 W C -0.359 175.380 176.519 -1.300 0.000 1.064 267 W CA -1.053 55.685 57.345 -1.011 0.000 1.237 267 W CB 1.807 31.018 29.460 -0.415 0.000 1.391 267 W HN 0.586 nan 8.180 nan 0.000 0.468 268 T N 1.556 115.653 114.554 -0.761 0.000 2.940 268 T HA -0.072 4.279 4.350 0.003 0.000 0.309 268 T C 0.989 175.612 174.700 -0.128 0.000 1.056 268 T CA 0.748 62.628 62.100 -0.366 0.000 1.137 268 T CB 0.515 69.377 68.868 -0.010 0.000 0.976 268 T HN 0.282 nan 8.240 nan 0.000 0.547 269 Y N 2.927 123.225 120.300 -0.003 0.000 2.207 269 Y HA -0.044 4.508 4.550 0.003 0.000 0.287 269 Y C 1.744 177.656 175.900 0.019 0.000 1.156 269 Y CA 0.827 58.941 58.100 0.023 0.000 1.182 269 Y CB -0.383 38.108 38.460 0.053 0.000 0.979 269 Y HN 0.516 nan 8.280 nan 0.000 0.521 270 M N -0.116 119.605 119.600 0.200 0.000 2.245 270 M HA -0.107 4.374 4.480 0.003 0.000 0.312 270 M C 1.109 177.461 176.300 0.088 0.000 1.070 270 M CA 0.001 55.376 55.300 0.125 0.000 1.162 270 M CB -0.375 32.292 32.600 0.111 0.000 1.448 270 M HN 0.340 nan 8.290 nan 0.000 0.446 271 M N 0.907 120.547 119.600 0.067 0.000 2.282 271 M HA -0.334 4.148 4.480 0.003 0.000 0.199 271 M C -0.207 176.117 176.300 0.041 0.000 0.349 271 M CA 0.757 56.087 55.300 0.049 0.000 0.416 271 M CB -2.088 30.541 32.600 0.048 0.000 1.366 271 M HN 0.881 nan 8.290 nan 0.000 0.907 272 N N -2.910 115.814 118.700 0.039 0.000 2.708 272 N HA -0.247 4.495 4.740 0.003 0.000 0.251 272 N C 0.938 176.456 175.510 0.014 0.000 1.123 272 N CA 0.817 53.879 53.050 0.020 0.000 0.739 272 N CB -0.892 37.599 38.487 0.008 0.000 1.113 272 N HN 0.762 nan 8.380 nan 0.000 0.561 273 A N 0.635 123.479 122.820 0.039 0.000 1.869 273 A HA -0.272 4.050 4.320 0.003 0.000 0.218 273 A C 2.054 179.671 177.584 0.055 0.000 1.203 273 A CA 2.231 54.311 52.037 0.072 0.000 0.638 273 A CB -0.609 18.449 19.000 0.097 0.000 0.831 273 A HN 0.490 nan 8.150 nan 0.000 0.450 274 R N -0.664 119.777 120.500 -0.097 0.000 2.091 274 R HA -0.148 4.193 4.340 0.003 0.000 0.238 274 R C 2.544 178.593 176.300 -0.418 0.000 1.136 274 R CA 1.864 57.604 56.100 -0.601 0.000 0.959 274 R CB -0.390 29.540 30.300 -0.616 0.000 0.856 274 R HN 0.553 nan 8.270 nan 0.000 0.437 275 S N 0.026 115.603 115.700 -0.205 0.000 2.368 275 S HA -0.119 4.353 4.470 0.003 0.000 0.225 275 S C 1.315 175.869 174.600 -0.077 0.000 1.030 275 S CA 1.445 59.567 58.200 -0.129 0.000 0.999 275 S CB 0.023 63.178 63.200 -0.076 0.000 0.844 275 S HN 0.366 nan 8.310 nan 0.000 0.459 276 K N 1.059 121.438 120.400 -0.034 0.000 2.437 276 K HA 0.241 4.562 4.320 0.003 0.000 0.198 276 K C 0.484 177.120 176.600 0.061 0.000 1.024 276 K CA 0.217 56.507 56.287 0.005 0.000 1.148 276 K CB -0.001 32.509 32.500 0.015 0.000 0.860 276 K HN 0.388 nan 8.250 nan 0.000 0.515 277 N N 0.699 119.459 118.700 0.099 0.000 2.721 277 N HA -0.168 4.574 4.740 0.003 0.000 0.249 277 N C -1.252 174.520 175.510 0.435 0.000 1.072 277 N CA 0.369 53.620 53.050 0.335 0.000 0.710 277 N CB -1.202 37.461 38.487 0.293 0.000 0.993 277 N HN -0.041 nan 8.380 nan 0.000 0.547 278 V N 0.486 120.600 119.914 0.333 0.000 2.221 278 V HA 0.656 4.777 4.120 0.003 0.000 0.258 278 V C 1.315 177.418 176.094 0.015 0.000 1.179 278 V CA 0.360 62.724 62.300 0.107 0.000 1.022 278 V CB 0.485 32.344 31.823 0.060 0.000 1.228 278 V HN 0.462 nan 8.190 nan 0.000 0.487 279 G N 2.601 111.137 108.800 -0.440 0.000 3.211 279 G HA2 0.731 4.693 3.960 0.003 0.000 0.262 279 G HA3 0.731 4.693 3.960 0.003 0.000 0.262 279 G C -2.025 172.249 174.900 -1.043 0.000 1.352 279 G CA -0.633 44.006 45.100 -0.768 0.000 1.004 279 G HN 0.397 nan 8.290 nan 0.000 0.559 280 W N -1.070 119.709 121.300 -0.868 0.000 3.033 280 W HA 0.687 5.348 4.660 0.003 0.000 0.336 280 W C -0.039 176.272 176.519 -0.347 0.000 1.173 280 W CA -1.333 55.698 57.345 -0.523 0.000 1.185 280 W CB 1.608 30.911 29.460 -0.262 0.000 1.425 280 W HN 0.439 nan 8.180 nan 0.000 0.536 281 R N 2.527 123.035 120.500 0.014 0.000 2.280 281 R HA 0.428 4.769 4.340 0.003 0.000 0.326 281 R C -0.055 176.112 176.300 -0.222 0.000 1.080 281 R CA -0.101 55.892 56.100 -0.179 0.000 1.002 281 R CB 0.012 30.158 30.300 -0.257 0.000 1.136 281 R HN 0.783 nan 8.270 nan 0.000 0.509 282 L N 1.952 123.057 121.223 -0.197 0.000 2.609 282 L HA 0.258 4.600 4.340 0.003 0.000 0.230 282 L C -0.405 176.455 176.870 -0.015 0.000 1.087 282 L CA 0.230 55.044 54.840 -0.044 0.000 0.874 282 L CB 0.407 42.436 42.059 -0.050 0.000 1.114 282 L HN 0.525 nan 8.230 nan 0.000 0.488 283 D N -0.843 119.413 120.400 -0.240 0.000 2.217 283 D HA 0.517 5.159 4.640 0.003 0.000 0.243 283 D C -1.132 174.940 176.300 -0.381 0.000 1.054 283 D CA -0.120 53.799 54.000 -0.136 0.000 0.838 283 D CB 1.324 42.085 40.800 -0.064 0.000 1.162 283 D HN -0.151 nan 8.370 nan 0.000 0.472 284 Y N 0.360 120.631 120.300 -0.049 0.000 2.638 284 Y HA 0.578 5.129 4.550 0.003 0.000 0.339 284 Y C -0.936 174.860 175.900 -0.174 0.000 1.084 284 Y CA -1.246 56.864 58.100 0.016 0.000 1.068 284 Y CB 1.291 39.871 38.460 0.201 0.000 1.294 284 Y HN 0.272 nan 8.280 nan 0.000 0.480 285 F N 2.412 122.573 119.950 0.351 0.000 2.430 285 F HA 0.492 5.021 4.527 0.003 0.000 0.362 285 F C -0.888 175.049 175.800 0.228 0.000 1.103 285 F CA -0.696 57.447 58.000 0.238 0.000 1.045 285 F CB 0.736 39.840 39.000 0.174 0.000 1.276 285 F HN 0.089 nan 8.300 nan 0.000 0.444 286 L N 5.165 126.573 121.223 0.308 0.000 2.289 286 L HA 0.638 4.980 4.340 0.003 0.000 0.285 286 L C -0.553 176.397 176.870 0.134 0.000 1.049 286 L CA -0.665 54.282 54.840 0.178 0.000 0.804 286 L CB 1.138 43.218 42.059 0.034 0.000 1.195 286 L HN 0.410 nan 8.230 nan 0.000 0.428 287 L N 1.094 122.376 121.223 0.098 0.000 2.370 287 L HA 0.508 4.850 4.340 0.003 0.000 0.266 287 L C 0.184 177.089 176.870 0.058 0.000 1.002 287 L CA -0.705 54.171 54.840 0.060 0.000 0.818 287 L CB 1.890 43.962 42.059 0.021 0.000 1.325 287 L HN 0.450 nan 8.230 nan 0.000 0.418 288 S N -0.028 115.688 115.700 0.025 0.000 2.560 288 S HA 0.022 4.494 4.470 0.003 0.000 0.284 288 S C 1.001 175.659 174.600 0.098 0.000 1.327 288 S CA -0.374 57.827 58.200 0.002 0.000 1.055 288 S CB 0.304 63.495 63.200 -0.014 0.000 0.868 288 S HN 0.539 nan 8.310 nan 0.000 0.506 289 H N 2.196 121.234 119.070 -0.053 0.000 2.352 289 H HA -0.091 4.466 4.556 0.003 0.000 0.299 289 H C 2.467 177.763 175.328 -0.054 0.000 1.097 289 H CA 1.843 57.859 56.048 -0.054 0.000 1.311 289 H CB -0.943 28.797 29.762 -0.036 0.000 1.377 289 H HN 0.683 nan 8.280 nan 0.000 0.504 290 S N 0.242 115.991 115.700 0.082 0.000 2.465 290 S HA -0.103 4.369 4.470 0.003 0.000 0.241 290 S C 2.017 176.618 174.600 0.001 0.000 1.000 290 S CA 0.969 59.187 58.200 0.030 0.000 0.964 290 S CB -0.575 62.636 63.200 0.017 0.000 0.763 290 S HN 0.348 nan 8.310 nan 0.000 0.512 291 L N 0.217 121.434 121.223 -0.010 0.000 2.509 291 L HA 0.242 4.583 4.340 0.003 0.000 0.222 291 L C 2.158 178.981 176.870 -0.078 0.000 1.123 291 L CA 0.104 54.915 54.840 -0.047 0.000 0.856 291 L CB -0.440 41.580 42.059 -0.064 0.000 0.985 291 L HN 0.284 nan 8.230 nan 0.000 0.456 292 L N 0.606 121.775 121.223 -0.091 0.000 2.051 292 L HA -0.217 4.124 4.340 0.003 0.000 0.214 292 L C -0.263 176.542 176.870 -0.108 0.000 1.076 292 L CA 1.690 56.432 54.840 -0.164 0.000 0.758 292 L CB -1.797 40.123 42.059 -0.231 0.000 0.890 292 L HN 0.278 nan 8.230 nan 0.000 0.433 293 P HA -0.117 nan 4.420 nan 0.000 0.221 293 P C 1.078 178.350 177.300 -0.046 0.000 1.150 293 P CA 1.549 64.623 63.100 -0.043 0.000 0.800 293 P CB 0.005 31.689 31.700 -0.027 0.000 0.787 294 A N -1.029 121.756 122.820 -0.060 0.000 2.251 294 A HA 0.079 4.401 4.320 0.003 0.000 0.209 294 A C 0.894 178.434 177.584 -0.073 0.000 1.187 294 A CA -0.109 51.890 52.037 -0.064 0.000 0.823 294 A CB -0.992 17.960 19.000 -0.079 0.000 0.846 294 A HN 0.158 nan 8.150 nan 0.000 0.486 295 L N 0.038 121.213 121.223 -0.080 0.000 2.418 295 L HA 0.201 4.542 4.340 0.003 0.000 0.274 295 L C 0.669 177.514 176.870 -0.041 0.000 1.135 295 L CA 0.116 54.912 54.840 -0.074 0.000 0.870 295 L CB 0.613 42.606 42.059 -0.109 0.000 1.154 295 L HN 0.333 nan 8.230 nan 0.000 0.462 296 C N 2.655 121.946 119.300 -0.015 0.000 2.480 296 C HA 0.447 4.908 4.460 0.003 0.000 0.304 296 C C 0.382 175.380 174.990 0.013 0.000 1.399 296 C CA -0.149 58.862 59.018 -0.012 0.000 1.900 296 C CB -0.291 27.432 27.740 -0.028 0.000 2.194 296 C HN 0.915 nan 8.230 nan 0.000 0.550 297 D N -1.150 119.306 120.400 0.094 0.000 2.648 297 D HA 0.327 4.969 4.640 0.003 0.000 0.244 297 D C -1.581 174.860 176.300 0.235 0.000 1.244 297 D CA 0.139 54.247 54.000 0.181 0.000 0.772 297 D CB 1.824 42.741 40.800 0.195 0.000 1.379 297 D HN 0.016 nan 8.370 nan 0.000 0.428 298 S N 1.419 117.316 115.700 0.328 0.000 2.756 298 S HA 0.510 4.982 4.470 0.003 0.000 0.303 298 S C -0.932 173.978 174.600 0.518 0.000 1.135 298 S CA -0.797 57.628 58.200 0.374 0.000 1.066 298 S CB 0.264 63.738 63.200 0.457 0.000 1.008 298 S HN 0.223 nan 8.310 nan 0.000 0.482 299 K N 3.598 124.239 120.400 0.402 0.000 2.139 299 K HA 0.568 4.890 4.320 0.003 0.000 0.243 299 K C -0.562 176.211 176.600 0.288 0.000 0.983 299 K CA -0.707 55.800 56.287 0.368 0.000 0.890 299 K CB 1.129 33.818 32.500 0.315 0.000 1.090 299 K HN 0.593 nan 8.250 nan 0.000 0.445 300 I N 2.832 123.537 120.570 0.226 0.000 2.466 300 I HA 0.182 4.354 4.170 0.003 0.000 0.279 300 I C 0.040 176.235 176.117 0.130 0.000 1.033 300 I CA -0.782 60.579 61.300 0.102 0.000 1.123 300 I CB 1.087 39.084 38.000 -0.005 0.000 1.237 300 I HN 0.140 nan 8.210 nan 0.000 0.460 301 R N 4.366 124.894 120.500 0.047 0.000 3.710 301 R HA 0.162 4.504 4.340 0.003 0.000 0.201 301 R C 1.105 177.380 176.300 -0.042 0.000 1.641 301 R CA -0.107 56.002 56.100 0.015 0.000 1.390 301 R CB -0.369 29.890 30.300 -0.068 0.000 1.341 301 R HN 0.602 nan 8.270 nan 0.000 0.728 302 S N 1.779 117.531 115.700 0.085 0.000 2.393 302 S HA -0.266 4.206 4.470 0.003 0.000 0.235 302 S C 1.387 175.970 174.600 -0.027 0.000 1.061 302 S CA 1.681 59.952 58.200 0.119 0.000 1.129 302 S CB -0.037 63.289 63.200 0.209 0.000 1.011 302 S HN 0.519 nan 8.310 nan 0.000 0.436 303 K N 1.708 122.089 120.400 -0.033 0.000 2.366 303 K HA 0.261 4.583 4.320 0.003 0.000 0.198 303 K C 0.709 177.267 176.600 -0.072 0.000 1.044 303 K CA 0.497 56.751 56.287 -0.054 0.000 0.973 303 K CB -0.181 32.320 32.500 0.001 0.000 0.767 303 K HN 0.360 nan 8.250 nan 0.000 0.475 304 A N 2.276 124.984 122.820 -0.186 0.000 2.515 304 A HA 0.177 4.498 4.320 0.003 0.000 0.263 304 A C 0.085 177.627 177.584 -0.070 0.000 1.096 304 A CA -0.074 51.753 52.037 -0.350 0.000 0.769 304 A CB -0.285 17.956 19.000 -1.266 0.000 1.040 304 A HN 0.184 nan 8.150 nan 0.000 0.505 305 L N 1.992 123.279 121.223 0.106 0.000 2.431 305 L HA 0.724 5.066 4.340 0.003 0.000 0.260 305 L C 1.418 178.516 176.870 0.380 0.000 1.098 305 L CA 0.293 55.264 54.840 0.218 0.000 0.800 305 L CB 0.999 43.136 42.059 0.130 0.000 1.210 305 L HN 0.958 nan 8.230 nan 0.000 0.465 306 G N -0.537 108.463 108.800 0.334 0.000 2.738 306 G HA2 -0.116 3.845 3.960 0.003 0.000 0.195 306 G HA3 -0.116 3.845 3.960 0.003 0.000 0.195 306 G C -0.068 175.051 174.900 0.364 0.000 1.001 306 G CA 0.209 45.492 45.100 0.304 0.000 0.759 306 G HN 0.744 nan 8.290 nan 0.000 0.494 307 S N -0.714 115.231 115.700 0.408 0.000 2.757 307 S HA 0.498 4.969 4.470 0.003 0.000 0.285 307 S C -0.238 174.535 174.600 0.288 0.000 1.196 307 S CA 0.822 59.244 58.200 0.370 0.000 0.856 307 S CB 0.950 64.307 63.200 0.261 0.000 1.212 307 S HN 0.259 nan 8.310 nan 0.000 0.516 308 D N -0.184 120.257 120.400 0.069 0.000 2.350 308 D HA 0.166 4.807 4.640 0.003 0.000 0.213 308 D C 0.372 176.797 176.300 0.207 0.000 1.031 308 D CA 0.596 54.458 54.000 -0.230 0.000 0.861 308 D CB -0.290 40.099 40.800 -0.684 0.000 0.926 308 D HN 0.481 nan 8.370 nan 0.000 0.520 309 H N -0.460 118.804 119.070 0.323 0.000 2.573 309 H HA 0.467 5.025 4.556 0.003 0.000 0.351 309 H C -0.017 175.611 175.328 0.501 0.000 1.163 309 H CA -1.043 55.239 56.048 0.391 0.000 1.205 309 H CB 2.270 32.223 29.762 0.318 0.000 1.605 309 H HN 0.185 nan 8.280 nan 0.000 0.525 310 C N 1.713 121.273 119.300 0.433 0.000 2.401 310 C HA 0.648 5.109 4.460 0.003 0.000 0.356 310 C C -2.521 172.201 174.990 -0.446 0.000 1.192 310 C CA -2.260 56.788 59.018 0.050 0.000 2.028 310 C CB 1.894 29.738 27.740 0.173 0.000 2.344 310 C HN 0.497 nan 8.230 nan 0.000 0.525 311 P HA 0.579 nan 4.420 nan 0.000 0.278 311 P C -0.838 176.252 177.300 -0.351 0.000 1.266 311 P CA -0.296 62.202 63.100 -1.003 0.000 0.807 311 P CB 0.603 31.466 31.700 -1.394 0.000 1.094 312 I N -3.425 117.094 120.570 -0.086 0.000 2.647 312 I HA 0.693 4.864 4.170 0.003 0.000 0.295 312 I C -0.995 175.390 176.117 0.448 0.000 1.078 312 I CA -0.605 60.798 61.300 0.173 0.000 1.048 312 I CB 2.506 40.605 38.000 0.165 0.000 1.239 312 I HN 0.025 nan 8.210 nan 0.000 0.421 313 T N 5.959 120.769 114.554 0.428 0.000 2.881 313 T HA 0.593 4.945 4.350 0.003 0.000 0.290 313 T C -1.010 173.602 174.700 -0.148 0.000 1.000 313 T CA -0.392 61.813 62.100 0.174 0.000 0.978 313 T CB 1.853 70.771 68.868 0.084 0.000 0.997 313 T HN 0.546 nan 8.240 nan 0.000 0.443 314 L N 3.589 124.396 121.223 -0.694 0.000 2.329 314 L HA 0.660 5.002 4.340 0.003 0.000 0.279 314 L C -1.777 174.781 176.870 -0.520 0.000 1.014 314 L CA -0.622 53.722 54.840 -0.827 0.000 0.814 314 L CB 0.884 41.935 42.059 -1.681 0.000 1.257 314 L HN 0.634 nan 8.230 nan 0.000 0.424 315 Y N 5.539 125.703 120.300 -0.225 0.000 2.328 315 Y HA 0.627 5.178 4.550 0.003 0.000 0.333 315 Y C -0.556 175.248 175.900 -0.160 0.000 0.958 315 Y CA -0.508 57.503 58.100 -0.148 0.000 1.167 315 Y CB 1.432 39.847 38.460 -0.075 0.000 1.151 315 Y HN 0.390 nan 8.280 nan 0.000 0.470 316 L N 2.920 124.123 121.223 -0.033 0.000 2.354 316 L HA 0.821 5.162 4.340 0.003 0.000 0.269 316 L C -0.302 176.534 176.870 -0.057 0.000 1.005 316 L CA -1.322 53.462 54.840 -0.094 0.000 0.819 316 L CB 2.097 44.022 42.059 -0.224 0.000 1.311 316 L HN 0.654 nan 8.230 nan 0.000 0.423 317 A N 4.245 127.033 122.820 -0.055 0.000 2.582 317 A HA 0.652 4.974 4.320 0.003 0.000 0.336 317 A C -0.316 177.242 177.584 -0.044 0.000 1.445 317 A CA -0.363 51.652 52.037 -0.036 0.000 0.997 317 A CB -0.051 18.932 19.000 -0.028 0.000 1.148 317 A HN 0.613 nan 8.150 nan 0.000 0.514 318 L N 0.000 121.199 121.223 -0.041 0.000 2.949 318 L HA 0.000 4.342 4.340 0.003 0.000 0.249 318 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 318 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502