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 2isi_1_C DATA FIRST_RESID 43 DATA SEQUENCE ALYEDPPDQK TSPSGKPATL KICSWNVDGL RAWIKKKGLD WVKEEAPDIL DATA SEQUENCE CLQETKCSEN KLPAELQELP GLSHQYWSAP XXXEGYSGVG 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 0.000 177.233 177.584 -0.585 0.000 1.274 43 A CA 0.000 51.660 52.037 -0.628 0.000 0.836 43 A CB 0.000 18.616 19.000 -0.640 0.000 0.831 44 L N -0.640 120.410 121.223 -0.287 0.000 2.242 44 L HA 0.752 5.092 4.340 0.000 0.000 0.261 44 L C -0.284 176.681 176.870 0.158 0.000 1.052 44 L CA -0.909 53.901 54.840 -0.050 0.000 0.972 44 L CB 0.289 42.341 42.059 -0.012 0.000 1.562 44 L HN 0.582 nan 8.230 nan 0.000 0.509 45 Y N 0.013 120.344 120.300 0.052 0.000 2.479 45 Y HA 0.520 5.071 4.550 0.000 0.000 0.338 45 Y C -1.041 174.887 175.900 0.047 0.000 1.055 45 Y CA -0.744 57.400 58.100 0.074 0.000 1.023 45 Y CB 1.811 40.314 38.460 0.072 0.000 1.287 45 Y HN 0.648 nan 8.280 nan 0.000 0.447 46 E N 3.881 123.590 120.200 -0.818 0.000 2.191 46 E HA 0.238 4.588 4.350 0.000 0.000 0.263 46 E C -1.821 174.190 176.600 -0.982 0.000 0.881 46 E CA -0.635 55.398 56.400 -0.611 0.000 0.757 46 E CB 1.087 30.611 29.700 -0.295 0.000 1.147 46 E HN 0.618 nan 8.360 nan 0.000 0.414 47 D N 5.706 125.772 120.400 -0.556 0.000 2.339 47 D HA 0.157 4.797 4.640 0.000 0.000 0.256 47 D C -1.973 174.260 176.300 -0.112 0.000 1.214 47 D CA -1.488 52.395 54.000 -0.194 0.000 0.877 47 D CB 0.719 41.643 40.800 0.207 0.000 1.111 47 D HN 0.227 nan 8.370 nan 0.000 0.478 48 P HA 0.114 nan 4.420 nan 0.000 0.266 48 P C -2.442 174.891 177.300 0.054 0.000 1.195 48 P CA -0.955 62.130 63.100 -0.025 0.000 0.768 48 P CB 0.146 31.855 31.700 0.016 0.000 0.838 49 P HA -0.081 nan 4.420 nan 0.000 0.274 49 P C -0.492 176.861 177.300 0.088 0.000 1.248 49 P CA 0.667 63.804 63.100 0.062 0.000 0.827 49 P CB 0.080 31.800 31.700 0.033 0.000 0.972 50 D N 0.244 120.678 120.400 0.058 0.000 2.393 50 D HA 0.127 4.767 4.640 0.000 0.000 0.232 50 D C 0.101 176.314 176.300 -0.146 0.000 1.192 50 D CA 0.119 54.122 54.000 0.006 0.000 0.882 50 D CB -0.297 40.510 40.800 0.013 0.000 1.038 50 D HN 0.148 nan 8.370 nan 0.000 0.499 51 Q N 2.053 121.797 119.800 -0.094 0.000 2.348 51 Q HA 0.078 4.418 4.340 0.000 0.000 0.251 51 Q C -0.002 175.833 176.000 -0.276 0.000 1.113 51 Q CA 0.197 55.925 55.803 -0.125 0.000 0.902 51 Q CB 0.546 29.267 28.738 -0.028 0.000 1.333 51 Q HN -0.003 nan 8.270 nan 0.000 0.457 52 K N 1.667 121.879 120.400 -0.313 0.000 2.437 52 K HA 0.152 4.472 4.320 0.000 0.000 0.198 52 K C -0.531 175.972 176.600 -0.162 0.000 1.024 52 K CA 0.323 56.403 56.287 -0.345 0.000 1.148 52 K CB 0.510 32.818 32.500 -0.320 0.000 0.860 52 K HN 0.731 nan 8.250 nan 0.000 0.515 53 T N -2.110 112.377 114.554 -0.111 0.000 2.876 53 T HA 0.430 4.780 4.350 0.000 0.000 0.289 53 T C 0.189 174.859 174.700 -0.050 0.000 1.014 53 T CA -1.075 60.985 62.100 -0.068 0.000 0.986 53 T CB 1.712 70.546 68.868 -0.058 0.000 1.021 53 T HN 0.055 nan 8.240 nan 0.000 0.458 54 S N 1.917 117.595 115.700 -0.037 0.000 2.598 54 S HA 0.219 4.689 4.470 0.000 0.000 0.256 54 S C -1.712 172.871 174.600 -0.028 0.000 1.350 54 S CA -0.798 57.386 58.200 -0.027 0.000 0.984 54 S CB -0.291 62.895 63.200 -0.023 0.000 0.930 54 S HN 0.500 nan 8.310 nan 0.000 0.577 55 P HA 0.052 nan 4.420 nan 0.000 0.226 55 P C 0.793 178.079 177.300 -0.024 0.000 1.153 55 P CA 0.977 64.062 63.100 -0.025 0.000 0.777 55 P CB -0.032 31.659 31.700 -0.015 0.000 0.794 56 S N -1.675 114.012 115.700 -0.021 0.000 2.561 56 S HA 0.406 4.877 4.470 0.000 0.000 0.245 56 S C 1.456 176.042 174.600 -0.022 0.000 1.001 56 S CA 0.088 58.276 58.200 -0.020 0.000 1.002 56 S CB -1.151 62.040 63.200 -0.017 0.000 0.805 56 S HN 0.236 nan 8.310 nan 0.000 0.458 57 G N 1.625 110.409 108.800 -0.026 0.000 2.205 57 G HA2 -0.318 3.642 3.960 0.000 0.000 0.269 57 G HA3 -0.318 3.642 3.960 0.000 0.000 0.269 57 G C 0.092 174.975 174.900 -0.028 0.000 0.977 57 G CA 0.532 45.615 45.100 -0.028 0.000 0.652 57 G HN 0.627 nan 8.290 nan 0.000 0.539 58 K N 1.461 121.845 120.400 -0.026 0.000 2.485 58 K HA 0.216 4.536 4.320 0.000 0.000 0.277 58 K C -2.133 174.450 176.600 -0.029 0.000 0.990 58 K CA -0.642 55.630 56.287 -0.024 0.000 0.994 58 K CB 0.706 33.192 32.500 -0.023 0.000 0.906 58 K HN 0.195 nan 8.250 nan 0.000 0.488 59 P HA 0.061 nan 4.420 nan 0.000 0.282 59 P C -0.697 176.590 177.300 -0.021 0.000 1.274 59 P CA -0.261 62.822 63.100 -0.028 0.000 0.770 59 P CB 1.012 32.699 31.700 -0.021 0.000 0.867 60 A N 3.536 126.345 122.820 -0.020 0.000 2.547 60 A HA 0.129 4.449 4.320 0.000 0.000 0.233 60 A C 1.297 178.891 177.584 0.017 0.000 1.067 60 A CA 0.748 52.792 52.037 0.012 0.000 0.763 60 A CB -0.506 18.537 19.000 0.072 0.000 1.007 60 A HN 0.593 nan 8.150 nan 0.000 0.506 61 T N -0.060 114.497 114.554 0.004 0.000 3.041 61 T HA 0.378 4.728 4.350 0.000 0.000 0.276 61 T C -0.401 174.286 174.700 -0.021 0.000 0.948 61 T CA 0.127 62.223 62.100 -0.007 0.000 0.885 61 T CB -0.375 68.478 68.868 -0.025 0.000 1.175 61 T HN 0.496 nan 8.240 nan 0.000 0.529 62 L N 1.968 123.171 121.223 -0.034 0.000 2.436 62 L HA 0.641 4.981 4.340 0.000 0.000 0.268 62 L C -1.076 175.751 176.870 -0.072 0.000 0.974 62 L CA -0.516 54.280 54.840 -0.074 0.000 0.826 62 L CB 2.066 44.027 42.059 -0.164 0.000 1.291 62 L HN -0.095 nan 8.230 nan 0.000 0.406 63 K N 5.166 125.511 120.400 -0.091 0.000 2.376 63 K HA 0.718 5.038 4.320 0.000 0.000 0.257 63 K C -1.622 174.901 176.600 -0.128 0.000 0.939 63 K CA -0.470 55.691 56.287 -0.210 0.000 0.809 63 K CB 1.194 33.565 32.500 -0.216 0.000 1.121 63 K HN 0.610 nan 8.250 nan 0.000 0.425 64 I N 3.606 124.087 120.570 -0.148 0.000 2.466 64 I HA 0.280 4.451 4.170 0.000 0.000 0.289 64 I C -0.710 175.532 176.117 0.209 0.000 1.026 64 I CA -1.030 60.308 61.300 0.064 0.000 1.078 64 I CB 1.889 39.990 38.000 0.169 0.000 1.249 64 I HN 0.602 nan 8.210 nan 0.000 0.429 65 C N 4.694 124.175 119.300 0.301 0.000 2.355 65 C HA 0.740 5.201 4.460 0.000 0.000 0.332 65 C C 0.247 175.470 174.990 0.390 0.000 1.255 65 C CA -0.067 59.180 59.018 0.381 0.000 1.792 65 C CB 0.966 28.915 27.740 0.348 0.000 2.300 65 C HN 0.822 nan 8.230 nan 0.000 0.515 66 S N 5.105 120.998 115.700 0.322 0.000 2.532 66 S HA 0.810 5.281 4.470 0.000 0.000 0.299 66 S C -1.718 172.996 174.600 0.190 0.000 1.105 66 S CA -0.291 57.978 58.200 0.114 0.000 1.018 66 S CB 1.031 64.048 63.200 -0.305 0.000 1.021 66 S HN 0.840 nan 8.310 nan 0.000 0.483 67 W N 4.282 125.561 121.300 -0.035 0.000 3.439 67 W HA 0.392 5.053 4.660 0.000 0.000 0.323 67 W C -1.341 175.075 176.519 -0.171 0.000 1.174 67 W CA -1.143 56.162 57.345 -0.068 0.000 1.224 67 W CB 1.022 30.453 29.460 -0.048 0.000 1.348 67 W HN 0.757 nan 8.180 nan 0.000 0.498 68 N N 3.136 121.942 118.700 0.176 0.000 2.555 68 N HA 0.200 4.940 4.740 0.000 0.000 0.244 68 N C 0.915 176.115 175.510 -0.517 0.000 1.114 68 N CA 0.064 52.970 53.050 -0.241 0.000 0.963 68 N CB 0.917 39.161 38.487 -0.404 0.000 1.276 68 N HN 0.247 nan 8.380 nan 0.000 0.510 69 V N 0.162 119.605 119.914 -0.784 0.000 3.383 69 V HA -0.013 4.107 4.120 0.000 0.000 0.272 69 V C 0.581 176.372 176.094 -0.504 0.000 1.181 69 V CA 0.653 62.326 62.300 -1.045 0.000 1.171 69 V CB -1.530 29.375 31.823 -1.530 0.000 0.800 69 V HN 0.763 nan 8.190 nan 0.000 0.515 70 D N 1.378 121.512 120.400 -0.443 0.000 2.894 70 D HA 0.120 4.761 4.640 0.000 0.000 0.216 70 D C 0.537 176.740 176.300 -0.161 0.000 1.245 70 D CA 1.550 55.367 54.000 -0.305 0.000 0.728 70 D CB -1.431 39.230 40.800 -0.231 0.000 0.924 70 D HN 1.770 nan 8.370 nan 0.000 0.395 71 G N 0.997 109.689 108.800 -0.180 0.000 3.224 71 G HA2 -0.154 3.806 3.960 0.000 0.000 0.684 71 G HA3 -0.154 3.806 3.960 0.000 0.000 0.684 71 G C 0.653 175.534 174.900 -0.033 0.000 1.180 71 G CA -0.178 44.873 45.100 -0.081 0.000 1.099 71 G HN 0.476 nan 8.290 nan 0.000 0.476 72 L N 1.155 122.346 121.223 -0.053 0.000 2.042 72 L HA -0.103 4.238 4.340 0.000 0.000 0.210 72 L C 3.147 180.102 176.870 0.141 0.000 1.076 72 L CA 2.113 56.970 54.840 0.027 0.000 0.749 72 L CB -0.096 41.938 42.059 -0.041 0.000 0.893 72 L HN 0.693 nan 8.230 nan 0.000 0.432 73 R N -1.155 119.379 120.500 0.056 0.000 2.093 73 R HA -0.018 4.322 4.340 0.000 0.000 0.224 73 R C 2.292 178.624 176.300 0.053 0.000 1.101 73 R CA 0.927 57.055 56.100 0.046 0.000 0.979 73 R CB -0.308 29.993 30.300 0.002 0.000 0.877 73 R HN 0.355 nan 8.270 nan 0.000 0.441 74 A N 0.768 123.623 122.820 0.059 0.000 1.902 74 A HA -0.208 4.112 4.320 0.000 0.000 0.217 74 A C 1.838 179.478 177.584 0.093 0.000 1.181 74 A CA 1.161 53.233 52.037 0.058 0.000 0.623 74 A CB -0.772 18.266 19.000 0.063 0.000 0.818 74 A HN 0.566 nan 8.150 nan 0.000 0.443 75 W N 0.813 122.055 121.300 -0.096 0.000 2.335 75 W HA -0.186 4.475 4.660 0.000 0.000 0.311 75 W C 1.809 178.275 176.519 -0.089 0.000 1.213 75 W CA 1.997 59.254 57.345 -0.146 0.000 1.274 75 W CB -0.381 28.929 29.460 -0.250 0.000 1.148 75 W HN 0.309 nan 8.180 nan 0.000 0.498 76 I N 0.600 121.119 120.570 -0.085 0.000 2.179 76 I HA -0.309 3.861 4.170 0.000 0.000 0.242 76 I C 2.407 178.420 176.117 -0.172 0.000 1.088 76 I CA 1.835 62.990 61.300 -0.242 0.000 1.357 76 I CB -0.862 37.098 38.000 -0.066 0.000 1.051 76 I HN -0.110 nan 8.210 nan 0.000 0.409 77 K N 1.828 122.181 120.400 -0.080 0.000 2.074 77 K HA -0.182 4.138 4.320 0.000 0.000 0.209 77 K C 1.598 178.155 176.600 -0.072 0.000 1.048 77 K CA 1.622 57.874 56.287 -0.059 0.000 0.926 77 K CB -0.083 32.399 32.500 -0.029 0.000 0.713 77 K HN 0.176 nan 8.250 nan 0.000 0.444 78 K N 0.584 120.934 120.400 -0.084 0.000 2.546 78 K HA 0.045 4.365 4.320 0.000 0.000 0.198 78 K C -0.368 176.163 176.600 -0.116 0.000 1.028 78 K CA 0.257 56.502 56.287 -0.069 0.000 1.150 78 K CB 0.151 32.647 32.500 -0.008 0.000 0.876 78 K HN 0.143 nan 8.250 nan 0.000 0.508 79 K N -1.548 118.745 120.400 -0.178 0.000 3.281 79 K HA -0.190 4.131 4.320 0.000 0.000 0.295 79 K C 1.060 177.509 176.600 -0.251 0.000 1.233 79 K CA 0.287 56.473 56.287 -0.170 0.000 0.866 79 K CB -1.801 30.669 32.500 -0.049 0.000 1.265 79 K HN 0.527 nan 8.250 nan 0.000 0.482 80 G N 0.718 109.121 108.800 -0.663 0.000 2.422 80 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 80 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 80 G C 1.074 175.471 174.900 -0.839 0.000 1.140 80 G CA 0.666 45.173 45.100 -0.989 0.000 0.775 80 G HN 0.226 nan 8.290 nan 0.000 0.545 81 L N 0.401 121.042 121.223 -0.970 0.000 2.610 81 L HA 0.163 4.504 4.340 0.000 0.000 0.232 81 L C 1.689 178.530 176.870 -0.048 0.000 1.149 81 L CA 0.896 55.490 54.840 -0.409 0.000 0.872 81 L CB 0.022 41.913 42.059 -0.280 0.000 0.992 81 L HN 0.069 nan 8.230 nan 0.000 0.447 82 D N -1.611 118.776 120.400 -0.023 0.000 2.162 82 D HA -0.195 4.446 4.640 0.000 0.000 0.205 82 D C 1.582 177.979 176.300 0.161 0.000 0.964 82 D CA 0.899 54.935 54.000 0.061 0.000 0.847 82 D CB -0.170 40.661 40.800 0.051 0.000 0.988 82 D HN 0.491 nan 8.370 nan 0.000 0.480 83 W N 2.089 123.448 121.300 0.097 0.000 2.374 83 W HA -0.175 4.485 4.660 0.001 0.000 0.288 83 W C 1.995 178.636 176.519 0.203 0.000 1.218 83 W CA 0.903 58.350 57.345 0.169 0.000 1.245 83 W CB -0.139 29.483 29.460 0.271 0.000 1.126 83 W HN -0.276 nan 8.180 nan 0.000 0.545 84 V N 1.189 121.375 119.914 0.452 0.000 2.343 84 V HA -0.327 3.793 4.120 0.000 0.000 0.247 84 V C 2.175 178.284 176.094 0.026 0.000 1.051 84 V CA 2.286 64.776 62.300 0.317 0.000 1.036 84 V CB -0.791 31.340 31.823 0.514 0.000 0.654 84 V HN 0.127 nan 8.190 nan 0.000 0.451 85 K N -0.445 119.976 120.400 0.034 0.000 2.442 85 K HA -0.149 4.171 4.320 0.000 0.000 0.198 85 K C 1.963 178.503 176.600 -0.099 0.000 1.044 85 K CA 0.840 57.121 56.287 -0.011 0.000 0.948 85 K CB -0.032 32.476 32.500 0.013 0.000 0.762 85 K HN 0.496 nan 8.250 nan 0.000 0.472 86 E N 0.880 120.941 120.200 -0.232 0.000 2.038 86 E HA -0.138 4.212 4.350 0.000 0.000 0.190 86 E C 1.921 178.301 176.600 -0.366 0.000 0.967 86 E CA 0.785 56.995 56.400 -0.316 0.000 0.816 86 E CB -0.243 29.174 29.700 -0.472 0.000 0.784 86 E HN 0.156 nan 8.360 nan 0.000 0.456 87 E N 1.201 121.007 120.200 -0.655 0.000 2.114 87 E HA -0.180 4.170 4.350 0.000 0.000 0.199 87 E C 0.411 176.889 176.600 -0.203 0.000 1.008 87 E CA 1.523 57.624 56.400 -0.497 0.000 0.810 87 E CB -0.319 28.970 29.700 -0.685 0.000 0.739 87 E HN 0.310 nan 8.360 nan 0.000 0.456 88 A N -0.162 122.574 122.820 -0.141 0.000 2.640 88 A HA -0.188 4.132 4.320 0.000 0.000 0.300 88 A C -1.743 175.836 177.584 -0.008 0.000 1.499 88 A CA 0.729 52.742 52.037 -0.040 0.000 0.759 88 A CB -2.223 16.756 19.000 -0.036 0.000 1.048 88 A HN 0.415 nan 8.150 nan 0.000 0.450 89 P HA 0.251 nan 4.420 nan 0.000 0.277 89 P C 0.218 177.547 177.300 0.049 0.000 1.276 89 P CA -0.072 63.038 63.100 0.017 0.000 0.788 89 P CB 0.602 32.330 31.700 0.047 0.000 1.114 90 D N -0.651 119.772 120.400 0.037 0.000 2.271 90 D HA 0.149 4.790 4.640 0.000 0.000 0.206 90 D C 0.643 176.997 176.300 0.089 0.000 0.967 90 D CA 1.094 55.122 54.000 0.046 0.000 0.867 90 D CB 0.513 41.309 40.800 -0.006 0.000 0.960 90 D HN 0.317 nan 8.370 nan 0.000 0.509 91 I N 1.155 121.791 120.570 0.111 0.000 2.569 91 I HA 0.228 4.398 4.170 0.000 0.000 0.290 91 I C -1.369 174.865 176.117 0.194 0.000 1.088 91 I CA -0.929 60.475 61.300 0.172 0.000 1.047 91 I CB 2.980 41.106 38.000 0.211 0.000 1.237 91 I HN -0.219 nan 8.210 nan 0.000 0.421 92 L N 6.685 128.023 121.223 0.191 0.000 2.341 92 L HA 0.638 4.979 4.340 0.000 0.000 0.278 92 L C -1.225 175.733 176.870 0.145 0.000 1.005 92 L CA -0.052 54.910 54.840 0.203 0.000 0.818 92 L CB 1.480 43.671 42.059 0.220 0.000 1.259 92 L HN 0.672 nan 8.230 nan 0.000 0.418 93 C N 6.001 125.393 119.300 0.154 0.000 2.322 93 C HA 0.606 5.066 4.460 0.000 0.000 0.324 93 C C -0.279 174.739 174.990 0.047 0.000 1.249 93 C CA -1.007 58.059 59.018 0.080 0.000 1.453 93 C CB 0.395 28.191 27.740 0.093 0.000 2.145 93 C HN 0.662 nan 8.230 nan 0.000 0.466 94 L N 3.853 125.056 121.223 -0.034 0.000 2.307 94 L HA 0.564 4.904 4.340 0.000 0.000 0.284 94 L C -0.420 176.381 176.870 -0.115 0.000 1.023 94 L CA -0.323 54.449 54.840 -0.113 0.000 0.810 94 L CB 1.205 43.152 42.059 -0.187 0.000 1.231 94 L HN 0.572 nan 8.230 nan 0.000 0.423 95 Q N 1.120 120.816 119.800 -0.174 0.000 2.301 95 Q HA 0.355 4.695 4.340 0.000 0.000 0.267 95 Q C -0.462 175.254 176.000 -0.473 0.000 1.035 95 Q CA -0.817 54.853 55.803 -0.223 0.000 0.856 95 Q CB 1.532 30.224 28.738 -0.077 0.000 1.337 95 Q HN 0.521 nan 8.270 nan 0.000 0.450 96 E N 0.019 119.777 120.200 -0.737 0.000 2.246 96 E HA -0.270 4.080 4.350 0.000 0.000 0.211 96 E C -0.294 176.024 176.600 -0.470 0.000 1.278 96 E CA 0.683 56.574 56.400 -0.848 0.000 0.694 96 E CB -0.942 28.146 29.700 -1.019 0.000 1.166 96 E HN 0.839 nan 8.360 nan 0.000 0.370 97 T N -1.066 113.301 114.554 -0.311 0.000 2.951 97 T HA -0.091 4.259 4.350 0.000 0.000 0.268 97 T C 1.140 175.740 174.700 -0.165 0.000 1.073 97 T CA 0.874 62.861 62.100 -0.188 0.000 1.134 97 T CB -0.184 68.663 68.868 -0.036 0.000 0.884 97 T HN 0.496 nan 8.240 nan 0.000 0.479 98 K N -0.771 119.522 120.400 -0.179 0.000 3.349 98 K HA -0.172 4.148 4.320 0.000 0.000 0.310 98 K C -0.197 176.355 176.600 -0.079 0.000 1.267 98 K CA 0.604 56.821 56.287 -0.117 0.000 0.920 98 K CB -2.302 30.136 32.500 -0.102 0.000 1.240 98 K HN 0.594 nan 8.250 nan 0.000 0.453 99 C N 1.965 121.211 119.300 -0.091 0.000 2.432 99 C HA 0.419 4.879 4.460 0.000 0.000 0.334 99 C C 0.455 175.378 174.990 -0.112 0.000 1.155 99 C CA -0.238 58.719 59.018 -0.102 0.000 1.335 99 C CB 0.659 28.318 27.740 -0.135 0.000 1.964 99 C HN 0.428 nan 8.230 nan 0.000 0.444 100 S N 3.889 119.535 115.700 -0.090 0.000 2.573 100 S HA 0.071 4.542 4.470 0.000 0.000 0.277 100 S C 1.080 175.587 174.600 -0.154 0.000 1.346 100 S CA 0.090 58.239 58.200 -0.084 0.000 1.034 100 S CB 0.783 63.946 63.200 -0.060 0.000 0.879 100 S HN 0.892 nan 8.310 nan 0.000 0.528 101 E N 1.118 121.235 120.200 -0.138 0.000 2.338 101 E HA -0.229 4.121 4.350 0.000 0.000 0.197 101 E C 1.461 177.950 176.600 -0.185 0.000 1.007 101 E CA 0.483 56.744 56.400 -0.233 0.000 0.849 101 E CB -0.209 29.445 29.700 -0.077 0.000 0.774 101 E HN 0.722 nan 8.360 nan 0.000 0.506 102 N N 1.882 120.511 118.700 -0.119 0.000 2.058 102 N HA -0.156 4.584 4.740 0.000 0.000 0.191 102 N C 0.610 176.054 175.510 -0.109 0.000 1.037 102 N CA 1.229 54.225 53.050 -0.091 0.000 0.848 102 N CB -0.010 38.438 38.487 -0.065 0.000 1.021 102 N HN 0.180 nan 8.380 nan 0.000 0.422 103 K N 1.290 121.617 120.400 -0.123 0.000 2.559 103 K HA 0.253 4.573 4.320 0.000 0.000 0.236 103 K C -0.480 176.015 176.600 -0.174 0.000 1.185 103 K CA -0.186 56.028 56.287 -0.122 0.000 1.157 103 K CB 0.085 32.530 32.500 -0.091 0.000 1.782 103 K HN 0.109 nan 8.250 nan 0.000 0.419 104 L N 2.103 123.194 121.223 -0.221 0.000 2.309 104 L HA 0.400 4.741 4.340 0.000 0.000 0.282 104 L C -1.978 174.781 176.870 -0.186 0.000 1.036 104 L CA -2.384 52.274 54.840 -0.302 0.000 0.806 104 L CB 1.023 42.789 42.059 -0.488 0.000 1.220 104 L HN 0.219 nan 8.230 nan 0.000 0.429 105 P HA -0.033 nan 4.420 nan 0.000 0.271 105 P C 0.104 177.371 177.300 -0.055 0.000 1.233 105 P CA 0.018 63.072 63.100 -0.076 0.000 0.795 105 P CB 0.695 32.373 31.700 -0.037 0.000 0.936 106 A N 0.975 123.777 122.820 -0.030 0.000 1.975 106 A HA -0.100 4.220 4.320 0.000 0.000 0.215 106 A C 1.810 179.398 177.584 0.007 0.000 1.170 106 A CA 1.133 53.161 52.037 -0.015 0.000 0.656 106 A CB -0.825 18.167 19.000 -0.013 0.000 0.821 106 A HN 0.570 nan 8.150 nan 0.000 0.449 107 E N 0.100 120.309 120.200 0.015 0.000 2.085 107 E HA -0.171 4.179 4.350 0.000 0.000 0.194 107 E C 1.697 178.344 176.600 0.077 0.000 0.994 107 E CA 1.034 57.457 56.400 0.038 0.000 0.801 107 E CB -0.395 29.324 29.700 0.032 0.000 0.743 107 E HN 0.417 nan 8.360 nan 0.000 0.453 108 L N 0.453 121.731 121.223 0.091 0.000 1.944 108 L HA -0.216 4.124 4.340 0.000 0.000 0.218 108 L C 1.922 178.884 176.870 0.152 0.000 1.075 108 L CA 1.731 56.666 54.840 0.159 0.000 0.767 108 L CB -0.742 41.372 42.059 0.091 0.000 0.890 108 L HN 0.106 nan 8.230 nan 0.000 0.434 109 Q N -0.204 119.649 119.800 0.089 0.000 2.294 109 Q HA -0.079 4.261 4.340 0.000 0.000 0.207 109 Q C 0.552 176.588 176.000 0.060 0.000 0.887 109 Q CA 0.605 56.457 55.803 0.081 0.000 0.987 109 Q CB -0.220 28.541 28.738 0.038 0.000 1.101 109 Q HN 0.370 nan 8.270 nan 0.000 0.447 110 E N -1.265 118.979 120.200 0.075 0.000 2.653 110 E HA 0.098 4.448 4.350 0.000 0.000 0.218 110 E C -0.332 176.312 176.600 0.073 0.000 0.911 110 E CA -0.184 56.250 56.400 0.057 0.000 1.355 110 E CB 0.175 29.901 29.700 0.043 0.000 1.314 110 E HN 0.285 nan 8.360 nan 0.000 0.686 111 L N 5.720 127.009 121.223 0.110 0.000 2.771 111 L HA -0.017 4.323 4.340 0.000 0.000 0.278 111 L C -1.887 175.042 176.870 0.098 0.000 1.175 111 L CA -0.423 54.494 54.840 0.129 0.000 0.973 111 L CB 0.004 42.177 42.059 0.191 0.000 1.286 111 L HN -0.201 nan 8.230 nan 0.000 0.481 112 P HA 0.002 nan 4.420 nan 0.000 0.263 112 P C 0.747 178.088 177.300 0.069 0.000 1.195 112 P CA 1.000 64.136 63.100 0.061 0.000 0.762 112 P CB 1.168 32.897 31.700 0.048 0.000 0.799 113 G N 3.773 112.609 108.800 0.061 0.000 3.206 113 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 113 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 113 G C 0.327 175.283 174.900 0.093 0.000 1.350 113 G CA 0.027 45.170 45.100 0.072 0.000 0.836 113 G HN 0.516 nan 8.290 nan 0.000 0.548 114 L N 2.523 123.812 121.223 0.109 0.000 2.416 114 L HA 0.424 4.764 4.340 0.000 0.000 0.243 114 L C 0.794 177.721 176.870 0.096 0.000 1.373 114 L CA 0.056 54.977 54.840 0.135 0.000 1.227 114 L CB 0.495 42.647 42.059 0.154 0.000 1.428 114 L HN 0.188 nan 8.230 nan 0.000 0.425 115 S N 0.229 115.940 115.700 0.019 0.000 2.945 115 S HA 0.226 4.697 4.470 0.000 0.000 0.227 115 S C -0.154 174.228 174.600 -0.365 0.000 1.353 115 S CA -0.222 57.902 58.200 -0.127 0.000 1.236 115 S CB -0.577 62.521 63.200 -0.170 0.000 1.069 115 S HN 0.402 nan 8.310 nan 0.000 0.509 116 H N 1.369 120.460 119.070 0.035 0.000 2.809 116 H HA 0.220 4.776 4.556 0.000 0.000 0.268 116 H C -0.734 174.471 175.328 -0.206 0.000 1.403 116 H CA -0.344 55.688 56.048 -0.026 0.000 1.564 116 H CB 0.298 30.173 29.762 0.188 0.000 1.834 116 H HN 0.328 nan 8.280 nan 0.000 0.613 117 Q N 1.500 121.115 119.800 -0.308 0.000 2.256 117 Q HA 0.450 4.791 4.340 0.000 0.000 0.257 117 Q C -1.060 174.458 176.000 -0.804 0.000 0.936 117 Q CA -0.554 55.022 55.803 -0.377 0.000 0.903 117 Q CB 1.774 30.581 28.738 0.115 0.000 1.263 117 Q HN 0.390 nan 8.270 nan 0.000 0.440 118 Y N 1.197 121.299 120.300 -0.330 0.000 2.346 118 Y HA 0.456 5.006 4.550 0.000 0.000 0.332 118 Y C -1.200 174.517 175.900 -0.305 0.000 0.985 118 Y CA -0.817 57.230 58.100 -0.089 0.000 1.112 118 Y CB 1.036 39.523 38.460 0.045 0.000 1.170 118 Y HN 0.563 nan 8.280 nan 0.000 0.447 119 W N 0.891 122.336 121.300 0.242 0.000 2.799 119 W HA 0.751 5.412 4.660 0.000 0.000 0.349 119 W C -0.362 176.146 176.519 -0.018 0.000 1.100 119 W CA -1.119 56.296 57.345 0.116 0.000 1.174 119 W CB 2.076 31.548 29.460 0.020 0.000 1.427 119 W HN 0.302 nan 8.180 nan 0.000 0.547 120 S N 1.209 117.046 115.700 0.228 0.000 2.536 120 S HA 0.723 5.193 4.470 0.000 0.000 0.246 120 S C -1.077 173.570 174.600 0.079 0.000 1.077 120 S CA -0.330 57.902 58.200 0.054 0.000 1.091 120 S CB -0.319 62.948 63.200 0.112 0.000 1.148 120 S HN 0.724 nan 8.310 nan 0.000 0.447 121 A N 5.175 128.018 122.820 0.039 0.000 2.387 121 A HA 1.044 5.364 4.320 0.000 0.000 0.303 121 A C -2.653 174.941 177.584 0.017 0.000 1.145 121 A CA -1.547 50.502 52.037 0.020 0.000 0.801 121 A CB 0.798 19.801 19.000 0.005 0.000 1.342 121 A HN 0.598 nan 8.150 nan 0.000 0.440 127 G N 2.771 111.588 108.800 0.027 0.000 2.132 127 G HA2 -0.261 3.699 3.960 0.000 0.000 0.234 127 G HA3 -0.261 3.699 3.960 0.000 0.000 0.234 127 G C -0.972 173.979 174.900 0.085 0.000 0.989 127 G CA 0.237 45.351 45.100 0.023 0.000 0.676 127 G HN 0.637 nan 8.290 nan 0.000 0.522 128 Y N 0.545 120.800 120.300 -0.075 0.000 2.433 128 Y HA 0.552 5.102 4.550 0.001 0.000 0.337 128 Y C 0.734 176.583 175.900 -0.085 0.000 1.026 128 Y CA 0.275 58.331 58.100 -0.073 0.000 1.037 128 Y CB 1.594 40.027 38.460 -0.046 0.000 1.245 128 Y HN 0.850 nan 8.280 nan 0.000 0.443 129 S N 2.108 117.357 115.700 -0.752 0.000 3.236 129 S HA 0.092 4.562 4.470 0.000 0.000 0.629 129 S C 0.027 174.408 174.600 -0.365 0.000 2.873 129 S CA 1.578 59.395 58.200 -0.638 0.000 3.603 129 S CB -1.663 61.184 63.200 -0.589 0.000 0.287 129 S HN 2.401 nan 8.310 nan 0.000 1.458 130 G N -0.738 107.936 108.800 -0.210 0.000 3.190 130 G HA2 0.366 4.326 3.960 0.000 0.000 0.686 130 G HA3 0.366 4.326 3.960 0.000 0.000 0.686 130 G C -0.664 174.193 174.900 -0.071 0.000 1.033 130 G CA -0.048 45.001 45.100 -0.085 0.000 0.797 130 G HN 1.953 nan 8.290 nan 0.000 0.567 131 V N 0.819 120.757 119.914 0.040 0.000 2.960 131 V HA 1.090 5.211 4.120 0.000 0.000 0.315 131 V C 0.625 176.777 176.094 0.097 0.000 1.087 131 V CA -0.111 62.217 62.300 0.048 0.000 0.982 131 V CB 2.078 33.948 31.823 0.079 0.000 1.039 131 V HN 2.400 nan 8.190 nan 0.000 0.437 132 G N 1.159 109.950 108.800 -0.014 0.000 2.667 132 G HA2 0.689 4.650 3.960 0.000 0.000 0.298 132 G HA3 0.689 4.650 3.960 0.000 0.000 0.298 132 G C -1.902 172.836 174.900 -0.270 0.000 1.377 132 G CA -0.792 44.137 45.100 -0.284 0.000 0.964 132 G HN 1.225 nan 8.290 nan 0.000 0.493 133 L N 1.771 122.799 121.223 -0.326 0.000 2.427 133 L HA 0.592 4.932 4.340 0.000 0.000 0.264 133 L C -1.453 175.378 176.870 -0.064 0.000 0.989 133 L CA -0.721 54.063 54.840 -0.093 0.000 0.865 133 L CB 1.105 43.180 42.059 0.026 0.000 1.209 133 L HN 0.344 nan 8.230 nan 0.000 0.430 134 L N 3.771 124.965 121.223 -0.048 0.000 2.307 134 L HA 0.664 5.005 4.340 0.000 0.000 0.284 134 L C 0.121 177.099 176.870 0.180 0.000 1.023 134 L CA 0.022 54.886 54.840 0.040 0.000 0.810 134 L CB 1.707 43.785 42.059 0.031 0.000 1.231 134 L HN 0.459 nan 8.230 nan 0.000 0.423 135 S N 1.606 117.468 115.700 0.271 0.000 2.548 135 S HA 0.471 4.941 4.470 0.000 0.000 0.286 135 S C 0.716 175.512 174.600 0.327 0.000 1.098 135 S CA -0.661 57.721 58.200 0.302 0.000 0.930 135 S CB 1.615 65.059 63.200 0.406 0.000 1.070 135 S HN 0.748 nan 8.310 nan 0.000 0.480 136 R N 1.252 121.900 120.500 0.246 0.000 2.153 136 R HA 0.136 4.476 4.340 0.000 0.000 0.218 136 R C -0.212 176.284 176.300 0.326 0.000 1.072 136 R CA 0.846 57.096 56.100 0.250 0.000 0.990 136 R CB 0.090 30.476 30.300 0.143 0.000 0.889 136 R HN 0.545 nan 8.270 nan 0.000 0.452 137 Q N 0.035 119.958 119.800 0.205 0.000 2.312 137 Q HA 0.122 4.463 4.340 0.000 0.000 0.263 137 Q C -1.167 174.760 176.000 -0.121 0.000 0.995 137 Q CA -0.423 55.428 55.803 0.081 0.000 0.853 137 Q CB 2.019 30.791 28.738 0.057 0.000 1.300 137 Q HN 0.165 nan 8.270 nan 0.000 0.448 138 C N 5.287 124.266 119.300 -0.534 0.000 2.648 138 C HA 0.248 4.708 4.460 0.000 0.000 0.406 138 C C -1.741 173.190 174.990 -0.098 0.000 1.406 138 C CA -0.897 57.770 59.018 -0.585 0.000 1.610 138 C CB -0.764 26.703 27.740 -0.455 0.000 2.451 138 C HN 0.524 nan 8.230 nan 0.000 0.608 139 P HA 0.027 nan 4.420 nan 0.000 0.270 139 P C 0.664 177.797 177.300 -0.278 0.000 1.227 139 P CA -0.215 62.667 63.100 -0.362 0.000 0.788 139 P CB 0.401 31.643 31.700 -0.764 0.000 0.926 140 L N 0.060 121.089 121.223 -0.325 0.000 2.095 140 L HA 0.113 4.453 4.340 0.000 0.000 0.204 140 L C 0.987 177.723 176.870 -0.224 0.000 1.080 140 L CA 1.826 56.549 54.840 -0.195 0.000 0.759 140 L CB -0.947 41.020 42.059 -0.152 0.000 0.914 140 L HN 0.388 nan 8.230 nan 0.000 0.439 141 K N -1.089 119.112 120.400 -0.332 0.000 2.543 141 K HA 0.549 4.869 4.320 0.000 0.000 0.255 141 K C -1.891 174.458 176.600 -0.418 0.000 0.934 141 K CA -0.409 55.700 56.287 -0.295 0.000 0.810 141 K CB 2.213 34.585 32.500 -0.212 0.000 1.315 141 K HN -0.290 nan 8.250 nan 0.000 0.433 142 V N 2.723 122.389 119.914 -0.414 0.000 2.483 142 V HA 0.511 4.631 4.120 0.000 0.000 0.297 142 V C -0.444 175.359 176.094 -0.485 0.000 1.027 142 V CA -0.701 61.263 62.300 -0.561 0.000 0.855 142 V CB 1.287 32.596 31.823 -0.856 0.000 0.995 142 V HN 0.893 nan 8.190 nan 0.000 0.424 143 S N 4.104 119.489 115.700 -0.524 0.000 2.671 143 S HA 0.885 5.355 4.470 0.000 0.000 0.299 143 S C -1.466 172.758 174.600 -0.627 0.000 1.116 143 S CA -0.686 57.264 58.200 -0.416 0.000 0.912 143 S CB 2.080 65.191 63.200 -0.149 0.000 1.130 143 S HN 0.447 nan 8.310 nan 0.000 0.501 144 Y N -0.176 120.127 120.300 0.005 0.000 2.499 144 Y HA 0.755 5.305 4.550 0.000 0.000 0.347 144 Y C 0.982 176.871 175.900 -0.019 0.000 0.987 144 Y CA 0.211 58.319 58.100 0.013 0.000 1.044 144 Y CB 1.811 40.293 38.460 0.036 0.000 1.245 144 Y HN 1.444 nan 8.280 nan 0.000 0.461 145 G N 1.282 110.144 108.800 0.103 0.000 2.698 145 G HA2 -0.133 3.827 3.960 0.000 0.000 0.225 145 G HA3 -0.133 3.827 3.960 0.000 0.000 0.225 145 G C -0.692 173.996 174.900 -0.354 0.000 1.345 145 G CA -0.373 44.702 45.100 -0.041 0.000 0.871 145 G HN 1.309 nan 8.290 nan 0.000 0.540 146 I N -3.104 117.151 120.570 -0.526 0.000 2.900 146 I HA 0.572 4.742 4.170 0.000 0.000 0.331 146 I C 1.070 176.807 176.117 -0.632 0.000 1.427 146 I CA 0.182 60.723 61.300 -1.265 0.000 0.836 146 I CB 0.459 37.801 38.000 -1.096 0.000 2.115 146 I HN 2.404 nan 8.210 nan 0.000 0.578 147 G N 1.862 110.476 108.800 -0.311 0.000 2.421 147 G HA2 -0.296 3.665 3.960 0.000 0.000 0.300 147 G HA3 -0.296 3.665 3.960 0.000 0.000 0.300 147 G C -0.343 174.539 174.900 -0.030 0.000 0.974 147 G CA 1.041 46.093 45.100 -0.080 0.000 1.062 147 G HN 0.837 nan 8.290 nan 0.000 0.514 148 D N -0.976 119.412 120.400 -0.020 0.000 2.333 148 D HA 0.164 4.805 4.640 0.000 0.000 0.225 148 D C 1.048 177.369 176.300 0.035 0.000 1.345 148 D CA -0.557 53.465 54.000 0.036 0.000 0.971 148 D CB 0.281 41.146 40.800 0.109 0.000 1.451 148 D HN 0.199 nan 8.370 nan 0.000 0.561 149 E N 1.547 121.754 120.200 0.012 0.000 2.169 149 E HA -0.282 4.068 4.350 0.000 0.000 0.202 149 E C 1.253 177.836 176.600 -0.028 0.000 1.016 149 E CA 1.380 57.781 56.400 0.001 0.000 0.817 149 E CB 0.329 30.025 29.700 -0.006 0.000 0.736 149 E HN 0.642 nan 8.360 nan 0.000 0.462 150 E N -0.042 120.099 120.200 -0.099 0.000 2.153 150 E HA -0.197 4.154 4.350 0.000 0.000 0.194 150 E C 1.400 177.858 176.600 -0.237 0.000 0.988 150 E CA 1.083 57.345 56.400 -0.229 0.000 0.811 150 E CB 0.124 29.594 29.700 -0.383 0.000 0.746 150 E HN 0.418 nan 8.360 nan 0.000 0.466 151 H N -1.105 118.079 119.070 0.191 0.000 2.652 151 H HA 0.133 4.690 4.556 0.000 0.000 0.274 151 H C 0.147 175.613 175.328 0.230 0.000 1.021 151 H CA 0.185 56.421 56.048 0.313 0.000 1.187 151 H CB 0.563 30.540 29.762 0.358 0.000 1.505 151 H HN 0.132 nan 8.280 nan 0.000 0.530 152 D N 0.845 121.356 120.400 0.184 0.000 2.561 152 D HA 0.040 4.680 4.640 0.000 0.000 0.232 152 D C 1.446 177.804 176.300 0.097 0.000 1.198 152 D CA 0.191 54.264 54.000 0.123 0.000 0.826 152 D CB 0.577 41.413 40.800 0.060 0.000 0.992 152 D HN 0.197 nan 8.370 nan 0.000 0.490 153 Q N -0.359 119.507 119.800 0.111 0.000 2.442 153 Q HA 0.124 4.465 4.340 0.000 0.000 0.228 153 Q C 0.854 176.908 176.000 0.090 0.000 0.902 153 Q CA 0.465 56.313 55.803 0.075 0.000 0.933 153 Q CB 0.330 29.095 28.738 0.045 0.000 1.071 153 Q HN 0.407 nan 8.270 nan 0.000 0.562 154 E N 0.941 121.213 120.200 0.121 0.000 2.368 154 E HA 0.233 4.583 4.350 0.000 0.000 0.188 154 E C -0.017 176.622 176.600 0.066 0.000 1.061 154 E CA 0.001 56.478 56.400 0.128 0.000 0.933 154 E CB -0.009 29.794 29.700 0.170 0.000 1.091 154 E HN 0.342 nan 8.360 nan 0.000 0.458 155 G N 2.398 111.241 108.800 0.073 0.000 2.352 155 G HA2 -0.336 3.625 3.960 0.000 0.000 0.283 155 G HA3 -0.336 3.625 3.960 0.000 0.000 0.283 155 G C 0.437 175.374 174.900 0.062 0.000 0.946 155 G CA 0.367 45.506 45.100 0.064 0.000 1.317 155 G HN 0.354 nan 8.290 nan 0.000 0.478 156 R N -1.236 119.323 120.500 0.097 0.000 2.476 156 R HA 0.393 4.733 4.340 0.000 0.000 0.276 156 R C 0.228 176.618 176.300 0.150 0.000 0.941 156 R CA 0.123 56.281 56.100 0.097 0.000 1.088 156 R CB 1.328 31.624 30.300 -0.006 0.000 1.216 156 R HN 0.338 nan 8.270 nan 0.000 0.533 157 V N 1.169 121.185 119.914 0.169 0.000 3.012 157 V HA 0.485 4.605 4.120 0.000 0.000 0.307 157 V C -0.825 175.379 176.094 0.184 0.000 1.166 157 V CA -0.834 61.574 62.300 0.180 0.000 0.974 157 V CB 2.978 34.898 31.823 0.163 0.000 1.040 157 V HN 0.018 nan 8.190 nan 0.000 0.428 158 I N 2.512 123.170 120.570 0.147 0.000 2.769 158 I HA 0.639 4.810 4.170 0.000 0.000 0.298 158 I C -1.250 174.856 176.117 -0.019 0.000 1.128 158 I CA -1.010 60.319 61.300 0.047 0.000 1.031 158 I CB 2.586 40.618 38.000 0.054 0.000 1.235 158 I HN 0.277 nan 8.210 nan 0.000 0.423 159 V N 4.395 124.209 119.914 -0.166 0.000 2.409 159 V HA 0.644 4.764 4.120 0.000 0.000 0.290 159 V C -0.191 175.711 176.094 -0.319 0.000 1.017 159 V CA -0.457 61.759 62.300 -0.141 0.000 0.841 159 V CB 1.557 33.373 31.823 -0.012 0.000 1.003 159 V HN 0.798 nan 8.190 nan 0.000 0.426 160 A N 3.904 126.514 122.820 -0.351 0.000 2.318 160 A HA 0.776 5.096 4.320 0.000 0.000 0.324 160 A C -0.317 176.869 177.584 -0.664 0.000 1.170 160 A CA -0.540 51.145 52.037 -0.587 0.000 0.810 160 A CB 1.006 19.634 19.000 -0.621 0.000 1.198 160 A HN 0.813 nan 8.150 nan 0.000 0.484 161 E N 2.903 122.677 120.200 -0.710 0.000 2.114 161 E HA 0.531 4.881 4.350 0.000 0.000 0.266 161 E C -1.483 174.725 176.600 -0.653 0.000 0.896 161 E CA -0.282 55.777 56.400 -0.567 0.000 0.750 161 E CB 0.521 30.014 29.700 -0.345 0.000 1.121 161 E HN 0.495 nan 8.360 nan 0.000 0.413 162 F N 1.897 121.630 119.950 -0.361 0.000 2.461 162 F HA 0.218 4.745 4.527 0.000 0.000 0.332 162 F C 1.656 177.397 175.800 -0.098 0.000 1.073 162 F CA -0.662 57.199 58.000 -0.230 0.000 1.017 162 F CB 0.628 39.464 39.000 -0.273 0.000 1.301 162 F HN 0.475 nan 8.300 nan 0.000 0.492 163 D N 0.199 120.742 120.400 0.238 0.000 2.173 163 D HA -0.201 4.440 4.640 0.000 0.000 0.205 163 D C 2.242 178.640 176.300 0.165 0.000 1.002 163 D CA 2.492 56.580 54.000 0.147 0.000 0.881 163 D CB -0.744 40.135 40.800 0.132 0.000 1.062 163 D HN 0.515 nan 8.370 nan 0.000 0.459 164 S N 0.324 116.160 115.700 0.226 0.000 2.359 164 S HA -0.159 4.311 4.470 0.000 0.000 0.223 164 S C 1.000 175.788 174.600 0.313 0.000 1.039 164 S CA 1.364 59.700 58.200 0.227 0.000 1.042 164 S CB -0.567 62.748 63.200 0.191 0.000 0.915 164 S HN 0.378 nan 8.310 nan 0.000 0.439 165 F N -0.356 119.645 119.950 0.085 0.000 2.782 165 F HA 0.878 5.405 4.527 0.000 0.000 0.366 165 F C -1.091 174.775 175.800 0.111 0.000 1.171 165 F CA -2.531 55.516 58.000 0.078 0.000 1.064 165 F CB 1.012 40.054 39.000 0.071 0.000 1.449 165 F HN -0.083 nan 8.300 nan 0.000 0.520 166 V N 2.346 122.134 119.914 -0.210 0.000 2.525 166 V HA 0.505 4.625 4.120 0.000 0.000 0.299 166 V C -1.195 174.759 176.094 -0.233 0.000 1.034 166 V CA -0.622 61.467 62.300 -0.352 0.000 0.863 166 V CB 1.549 33.260 31.823 -0.187 0.000 0.999 166 V HN 0.853 nan 8.190 nan 0.000 0.423 167 L N 6.966 128.002 121.223 -0.311 0.000 2.334 167 L HA 0.824 5.165 4.340 0.000 0.000 0.275 167 L C -0.711 176.171 176.870 0.020 0.000 1.036 167 L CA 0.077 54.927 54.840 0.018 0.000 0.807 167 L CB 1.887 44.038 42.059 0.153 0.000 1.231 167 L HN 0.401 nan 8.230 nan 0.000 0.438 168 V N 4.091 124.072 119.914 0.112 0.000 2.509 168 V HA 0.331 4.451 4.120 0.000 0.000 0.289 168 V C -0.117 176.086 176.094 0.182 0.000 1.026 168 V CA -0.443 61.936 62.300 0.132 0.000 0.872 168 V CB 1.477 33.385 31.823 0.142 0.000 1.017 168 V HN 0.912 nan 8.190 nan 0.000 0.436 169 T N 3.741 118.392 114.554 0.161 0.000 2.909 169 T HA 0.863 5.214 4.350 0.000 0.000 0.286 169 T C -0.215 174.606 174.700 0.202 0.000 1.002 169 T CA 0.386 62.579 62.100 0.155 0.000 1.074 169 T CB 1.318 70.249 68.868 0.105 0.000 0.984 169 T HN 1.191 nan 8.240 nan 0.000 0.495 170 A N 3.115 126.059 122.820 0.206 0.000 2.594 170 A HA 0.567 4.888 4.320 0.000 0.000 0.296 170 A C -2.107 175.587 177.584 0.184 0.000 1.061 170 A CA -0.681 51.489 52.037 0.220 0.000 0.689 170 A CB 1.130 20.330 19.000 0.333 0.000 1.280 170 A HN 0.838 nan 8.150 nan 0.000 0.406 171 Y N 2.342 122.621 120.300 -0.035 0.000 2.402 171 Y HA 0.558 5.108 4.550 0.000 0.000 0.332 171 Y C -0.660 175.093 175.900 -0.245 0.000 0.960 171 Y CA -0.850 57.170 58.100 -0.134 0.000 1.228 171 Y CB 1.148 39.493 38.460 -0.192 0.000 1.120 171 Y HN 0.544 nan 8.280 nan 0.000 0.491 172 V N 9.090 128.668 119.914 -0.560 0.000 2.583 172 V HA 0.265 4.385 4.120 0.000 0.000 0.287 172 V C -1.922 173.560 176.094 -1.019 0.000 1.051 172 V CA -1.874 59.973 62.300 -0.755 0.000 1.010 172 V CB 0.976 32.615 31.823 -0.305 0.000 0.988 172 V HN 0.699 nan 8.190 nan 0.000 0.478 173 P HA -0.040 nan 4.420 nan 0.000 0.260 173 P C -0.283 176.724 177.300 -0.489 0.000 1.185 173 P CA 0.157 62.825 63.100 -0.721 0.000 0.763 173 P CB 0.369 31.705 31.700 -0.607 0.000 0.776 174 N N 2.864 121.334 118.700 -0.384 0.000 2.453 174 N HA 0.045 4.786 4.740 0.000 0.000 0.253 174 N C 1.084 176.513 175.510 -0.136 0.000 1.252 174 N CA 0.010 52.905 53.050 -0.258 0.000 0.917 174 N CB 0.832 39.188 38.487 -0.218 0.000 1.117 174 N HN 0.344 nan 8.380 nan 0.000 0.442 175 A N 1.819 124.583 122.820 -0.092 0.000 2.238 175 A HA 0.301 4.621 4.320 0.000 0.000 0.208 175 A C 1.010 178.589 177.584 -0.007 0.000 1.177 175 A CA 0.727 52.749 52.037 -0.026 0.000 0.804 175 A CB -1.039 17.958 19.000 -0.005 0.000 0.823 175 A HN 1.045 nan 8.150 nan 0.000 0.482 176 G N -0.304 108.477 108.800 -0.030 0.000 2.881 176 G HA2 -0.226 3.735 3.960 0.000 0.000 0.681 176 G HA3 -0.226 3.735 3.960 0.000 0.000 0.681 176 G C -0.250 174.647 174.900 -0.005 0.000 1.567 176 G CA -0.249 44.841 45.100 -0.017 0.000 1.013 176 G HN 0.756 nan 8.290 nan 0.000 0.580 177 R N 0.498 120.996 120.500 -0.002 0.000 2.734 177 R HA 0.400 4.740 4.340 0.000 0.000 0.266 177 R C 1.805 178.115 176.300 0.017 0.000 1.044 177 R CA 1.096 57.203 56.100 0.011 0.000 1.128 177 R CB 0.106 30.414 30.300 0.012 0.000 1.010 177 R HN 2.285 nan 8.270 nan 0.000 0.461 178 G N 1.282 110.098 108.800 0.026 0.000 2.220 178 G HA2 -0.346 3.615 3.960 0.000 0.000 0.269 178 G HA3 -0.346 3.615 3.960 0.000 0.000 0.269 178 G C 0.547 175.464 174.900 0.029 0.000 0.977 178 G CA 0.363 45.479 45.100 0.026 0.000 0.634 178 G HN 0.676 nan 8.290 nan 0.000 0.539 179 L N -1.981 119.259 121.223 0.029 0.000 4.089 179 L HA -0.322 4.018 4.340 0.000 0.000 0.408 179 L C 2.368 179.258 176.870 0.034 0.000 1.184 179 L CA 0.863 55.723 54.840 0.033 0.000 0.947 179 L CB -2.503 39.580 42.059 0.041 0.000 2.066 179 L HN 0.891 nan 8.230 nan 0.000 0.851 180 V N -2.214 117.716 119.914 0.027 0.000 2.233 180 V HA -0.338 3.782 4.120 0.000 0.000 0.252 180 V C 2.251 178.375 176.094 0.050 0.000 1.063 180 V CA 2.310 64.627 62.300 0.028 0.000 1.032 180 V CB -0.583 31.246 31.823 0.011 0.000 0.645 180 V HN 0.598 nan 8.190 nan 0.000 0.446 181 R N 0.130 120.667 120.500 0.062 0.000 2.323 181 R HA 0.209 4.550 4.340 0.000 0.000 0.198 181 R C 1.953 178.327 176.300 0.123 0.000 0.988 181 R CA 0.454 56.632 56.100 0.130 0.000 1.041 181 R CB -0.358 30.035 30.300 0.154 0.000 0.926 181 R HN 0.481 nan 8.270 nan 0.000 0.476 182 L N 1.621 122.887 121.223 0.072 0.000 2.351 182 L HA -0.191 4.149 4.340 0.000 0.000 0.220 182 L C 1.924 178.832 176.870 0.063 0.000 1.127 182 L CA 1.801 56.674 54.840 0.054 0.000 0.786 182 L CB -0.321 41.765 42.059 0.046 0.000 0.914 182 L HN 0.192 nan 8.230 nan 0.000 0.443 183 E N -2.317 117.938 120.200 0.092 0.000 2.251 183 E HA -0.183 4.167 4.350 0.000 0.000 0.194 183 E C 1.992 178.676 176.600 0.140 0.000 0.964 183 E CA 0.204 56.663 56.400 0.098 0.000 0.868 183 E CB -0.182 29.576 29.700 0.095 0.000 0.828 183 E HN 0.557 nan 8.360 nan 0.000 0.481 184 Y N 1.978 122.317 120.300 0.064 0.000 2.200 184 Y HA -0.157 4.394 4.550 0.000 0.000 0.290 184 Y C 2.285 178.267 175.900 0.136 0.000 1.137 184 Y CA 1.954 60.116 58.100 0.102 0.000 1.163 184 Y CB -0.335 38.169 38.460 0.073 0.000 0.988 184 Y HN -0.037 nan 8.280 nan 0.000 0.518 185 R N 0.890 121.307 120.500 -0.139 0.000 2.103 185 R HA -0.207 4.134 4.340 0.000 0.000 0.242 185 R C 2.122 178.392 176.300 -0.049 0.000 1.142 185 R CA 2.322 58.315 56.100 -0.179 0.000 0.960 185 R CB -0.649 29.608 30.300 -0.073 0.000 0.858 185 R HN 0.586 nan 8.270 nan 0.000 0.439 186 Q N -0.602 119.196 119.800 -0.003 0.000 2.119 186 Q HA -0.066 4.275 4.340 0.000 0.000 0.201 186 Q C 2.034 178.045 176.000 0.017 0.000 0.972 186 Q CA 1.471 57.289 55.803 0.026 0.000 0.847 186 Q CB -0.060 28.701 28.738 0.037 0.000 0.903 186 Q HN 0.330 nan 8.270 nan 0.000 0.433 187 R N -0.370 120.138 120.500 0.014 0.000 2.275 187 R HA -0.057 4.283 4.340 0.000 0.000 0.199 187 R C 1.802 178.059 176.300 -0.072 0.000 0.989 187 R CA 0.522 56.645 56.100 0.038 0.000 1.016 187 R CB -0.031 30.363 30.300 0.156 0.000 0.918 187 R HN 0.479 nan 8.270 nan 0.000 0.473 188 W N 2.144 123.202 121.300 -0.405 0.000 2.488 188 W HA -0.075 4.585 4.660 0.000 0.000 0.304 188 W C 0.638 176.989 176.519 -0.281 0.000 1.175 188 W CA 0.889 57.863 57.345 -0.620 0.000 1.365 188 W CB -0.285 28.757 29.460 -0.696 0.000 1.131 188 W HN -0.037 nan 8.180 nan 0.000 0.520 189 D N 0.798 121.249 120.400 0.084 0.000 2.172 189 D HA -0.262 4.379 4.640 0.000 0.000 0.196 189 D C 1.962 178.239 176.300 -0.039 0.000 0.999 189 D CA 2.014 56.069 54.000 0.093 0.000 0.856 189 D CB -0.461 40.419 40.800 0.133 0.000 0.934 189 D HN 0.434 nan 8.370 nan 0.000 0.453 190 E N 0.317 120.477 120.200 -0.067 0.000 2.016 190 E HA -0.090 4.260 4.350 0.000 0.000 0.190 190 E C 1.984 178.519 176.600 -0.109 0.000 0.985 190 E CA 0.885 57.243 56.400 -0.069 0.000 0.802 190 E CB -0.033 29.646 29.700 -0.036 0.000 0.762 190 E HN 0.126 nan 8.360 nan 0.000 0.448 191 A N 0.498 123.221 122.820 -0.162 0.000 2.070 191 A HA -0.156 4.164 4.320 0.000 0.000 0.220 191 A C 1.870 179.344 177.584 -0.183 0.000 1.159 191 A CA 0.955 52.892 52.037 -0.166 0.000 0.656 191 A CB -0.647 18.234 19.000 -0.198 0.000 0.800 191 A HN 0.445 nan 8.150 nan 0.000 0.453 192 F N 1.483 121.100 119.950 -0.555 0.000 2.094 192 F HA -0.066 4.461 4.527 0.000 0.000 0.291 192 F C 2.476 178.147 175.800 -0.216 0.000 1.109 192 F CA 1.259 58.927 58.000 -0.552 0.000 1.221 192 F CB -0.652 37.810 39.000 -0.896 0.000 1.014 192 F HN 0.371 nan 8.300 nan 0.000 0.473 193 R N 0.565 120.925 120.500 -0.234 0.000 2.127 193 R HA -0.145 4.195 4.340 0.000 0.000 0.238 193 R C 1.981 178.154 176.300 -0.212 0.000 1.134 193 R CA 1.676 57.601 56.100 -0.292 0.000 0.975 193 R CB -0.784 29.392 30.300 -0.206 0.000 0.865 193 R HN 0.213 nan 8.270 nan 0.000 0.447 194 K N 0.506 120.830 120.400 -0.126 0.000 1.991 194 K HA -0.185 4.136 4.320 0.000 0.000 0.212 194 K C 1.968 178.525 176.600 -0.071 0.000 1.049 194 K CA 1.878 58.116 56.287 -0.081 0.000 0.932 194 K CB -0.480 31.998 32.500 -0.036 0.000 0.717 194 K HN 0.123 nan 8.250 nan 0.000 0.441 195 F N 2.174 122.023 119.950 -0.168 0.000 2.154 195 F HA -0.204 4.323 4.527 0.000 0.000 0.301 195 F C 1.739 177.422 175.800 -0.195 0.000 1.087 195 F CA 1.354 59.266 58.000 -0.146 0.000 1.274 195 F CB -0.202 38.739 39.000 -0.099 0.000 1.009 195 F HN -0.059 nan 8.300 nan 0.000 0.485 196 L N 0.036 120.999 121.223 -0.434 0.000 2.072 196 L HA -0.176 4.164 4.340 0.000 0.000 0.205 196 L C 2.596 179.225 176.870 -0.401 0.000 1.079 196 L CA 1.611 56.129 54.840 -0.538 0.000 0.752 196 L CB -0.724 41.015 42.059 -0.533 0.000 0.906 196 L HN 0.070 nan 8.230 nan 0.000 0.436 197 K N 0.260 120.483 120.400 -0.295 0.000 2.147 197 K HA -0.134 4.187 4.320 0.000 0.000 0.205 197 K C 2.034 178.504 176.600 -0.216 0.000 1.049 197 K CA 1.246 57.403 56.287 -0.218 0.000 0.936 197 K CB -0.223 32.180 32.500 -0.162 0.000 0.722 197 K HN 0.322 nan 8.250 nan 0.000 0.446 198 G N 1.453 110.105 108.800 -0.247 0.000 2.421 198 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 198 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 198 G C 1.465 176.204 174.900 -0.269 0.000 1.171 198 G CA 0.788 45.755 45.100 -0.222 0.000 0.775 198 G HN 0.195 nan 8.290 nan 0.000 0.543 199 L N 0.718 121.689 121.223 -0.420 0.000 1.976 199 L HA -0.081 4.259 4.340 0.000 0.000 0.209 199 L C 3.471 180.198 176.870 -0.238 0.000 1.071 199 L CA 1.080 55.696 54.840 -0.374 0.000 0.746 199 L CB -0.713 41.037 42.059 -0.515 0.000 0.890 199 L HN 0.314 nan 8.230 nan 0.000 0.432 200 A N 0.572 123.254 122.820 -0.230 0.000 1.923 200 A HA -0.327 3.994 4.320 0.000 0.000 0.222 200 A C 1.979 179.495 177.584 -0.114 0.000 1.258 200 A CA 2.570 54.514 52.037 -0.156 0.000 0.670 200 A CB -1.290 17.616 19.000 -0.158 0.000 0.834 200 A HN 0.576 nan 8.150 nan 0.000 0.470 201 S N -1.503 114.128 115.700 -0.115 0.000 3.120 201 S HA 0.312 4.782 4.470 0.000 0.000 0.259 201 S C 0.920 175.473 174.600 -0.078 0.000 1.191 201 S CA 0.272 58.422 58.200 -0.084 0.000 1.257 201 S CB -0.075 63.077 63.200 -0.080 0.000 0.964 201 S HN 0.537 nan 8.310 nan 0.000 0.473 202 R N -0.475 119.978 120.500 -0.079 0.000 2.773 202 R HA 0.405 4.745 4.340 0.000 0.000 0.196 202 R C -0.207 176.062 176.300 -0.052 0.000 0.938 202 R CA 0.411 56.469 56.100 -0.070 0.000 1.265 202 R CB 0.276 30.520 30.300 -0.093 0.000 1.668 202 R HN 0.338 nan 8.270 nan 0.000 0.583 203 K N -0.464 119.907 120.400 -0.049 0.000 2.614 203 K HA 0.466 4.787 4.320 0.000 0.000 0.293 203 K C -2.976 173.627 176.600 0.006 0.000 1.045 203 K CA -1.660 54.620 56.287 -0.011 0.000 0.880 203 K CB 1.788 34.281 32.500 -0.012 0.000 1.552 203 K HN -0.231 nan 8.250 nan 0.000 0.404 204 P HA 0.341 nan 4.420 nan 0.000 0.281 204 P C -1.404 175.958 177.300 0.102 0.000 1.249 204 P CA -0.561 62.579 63.100 0.067 0.000 0.810 204 P CB 0.671 32.426 31.700 0.093 0.000 1.008 205 L N 2.663 123.921 121.223 0.059 0.000 2.365 205 L HA 0.613 4.953 4.340 0.000 0.000 0.273 205 L C -1.313 175.630 176.870 0.122 0.000 1.000 205 L CA -0.585 54.295 54.840 0.068 0.000 0.819 205 L CB 2.032 44.060 42.059 -0.051 0.000 1.284 205 L HN 0.047 nan 8.230 nan 0.000 0.418 206 V N 5.606 125.655 119.914 0.226 0.000 2.483 206 V HA 0.511 4.632 4.120 0.000 0.000 0.297 206 V C -0.977 175.259 176.094 0.235 0.000 1.027 206 V CA -0.533 61.928 62.300 0.268 0.000 0.855 206 V CB 1.842 33.915 31.823 0.418 0.000 0.995 206 V HN 0.676 nan 8.190 nan 0.000 0.424 207 L N 7.857 129.198 121.223 0.196 0.000 2.349 207 L HA 0.870 5.211 4.340 0.000 0.000 0.278 207 L C -0.221 176.757 176.870 0.180 0.000 0.996 207 L CA 0.083 55.021 54.840 0.164 0.000 0.825 207 L CB 1.164 43.268 42.059 0.076 0.000 1.243 207 L HN 0.892 nan 8.230 nan 0.000 0.412 208 C N 2.177 121.542 119.300 0.109 0.000 2.973 208 C HA 1.099 5.559 4.460 0.000 0.000 0.329 208 C C 0.467 175.434 174.990 -0.039 0.000 1.327 208 C CA 0.061 58.988 59.018 -0.152 0.000 1.632 208 C CB 0.870 28.263 27.740 -0.577 0.000 2.098 208 C HN 1.582 nan 8.230 nan 0.000 0.469 209 G N 0.533 109.264 108.800 -0.114 0.000 2.343 209 G HA2 0.230 4.190 3.960 0.000 0.000 0.562 209 G HA3 0.230 4.190 3.960 0.000 0.000 0.562 209 G C -1.644 173.299 174.900 0.072 0.000 1.269 209 G CA 0.045 45.156 45.100 0.018 0.000 1.011 209 G HN 1.095 nan 8.290 nan 0.000 0.498 210 D N 0.845 121.316 120.400 0.118 0.000 2.468 210 D HA 0.361 5.001 4.640 0.000 0.000 0.218 210 D C 1.683 178.030 176.300 0.077 0.000 1.155 210 D CA -0.422 53.644 54.000 0.109 0.000 0.924 210 D CB 0.221 41.130 40.800 0.181 0.000 1.029 210 D HN 0.383 nan 8.370 nan 0.000 0.515 211 L N 2.801 124.133 121.223 0.181 0.000 2.610 211 L HA 0.028 4.368 4.340 0.000 0.000 0.232 211 L C 0.807 177.728 176.870 0.085 0.000 1.149 211 L CA -0.131 54.852 54.840 0.239 0.000 0.872 211 L CB -0.576 41.789 42.059 0.509 0.000 0.992 211 L HN 0.455 nan 8.230 nan 0.000 0.447 212 N N 0.975 119.652 118.700 -0.040 0.000 2.671 212 N HA -0.184 4.557 4.740 0.000 0.000 0.261 212 N C -0.879 174.602 175.510 -0.047 0.000 1.053 212 N CA 0.763 53.734 53.050 -0.132 0.000 0.732 212 N CB -0.537 37.788 38.487 -0.270 0.000 0.887 212 N HN 0.177 nan 8.380 nan 0.000 0.546 213 V N -0.360 119.564 119.914 0.017 0.000 2.872 213 V HA 0.475 4.595 4.120 0.000 0.000 0.257 213 V C -1.372 174.793 176.094 0.118 0.000 1.698 213 V CA -0.261 62.092 62.300 0.087 0.000 0.913 213 V CB 1.485 33.301 31.823 -0.012 0.000 1.269 213 V HN 0.383 nan 8.190 nan 0.000 0.463 214 A N 4.610 127.617 122.820 0.313 0.000 2.478 214 A HA 0.456 4.777 4.320 0.000 0.000 0.327 214 A C 0.779 178.588 177.584 0.375 0.000 1.431 214 A CA 0.470 52.670 52.037 0.272 0.000 1.014 214 A CB -0.407 18.665 19.000 0.121 0.000 1.143 214 A HN 1.319 nan 8.150 nan 0.000 0.532 215 H N 1.685 120.816 119.070 0.103 0.000 2.260 215 H HA -0.158 4.398 4.556 0.000 0.000 0.288 215 H C 0.269 175.756 175.328 0.265 0.000 1.094 215 H CA 1.971 58.111 56.048 0.152 0.000 1.197 215 H CB 0.317 30.223 29.762 0.241 0.000 1.346 215 H HN 0.620 nan 8.280 nan 0.000 0.486 216 E N -0.211 120.182 120.200 0.322 0.000 2.235 216 E HA 0.060 4.410 4.350 0.000 0.000 0.265 216 E C 0.591 177.340 176.600 0.250 0.000 0.940 216 E CA -0.370 56.152 56.400 0.203 0.000 0.819 216 E CB 1.457 31.155 29.700 -0.004 0.000 1.206 216 E HN 0.479 nan 8.360 nan 0.000 0.409 217 E N 0.691 121.039 120.200 0.247 0.000 2.463 217 E HA -0.119 4.231 4.350 0.000 0.000 0.201 217 E C 1.433 178.019 176.600 -0.024 0.000 1.045 217 E CA 0.334 56.809 56.400 0.125 0.000 0.872 217 E CB 0.048 29.850 29.700 0.169 0.000 0.797 217 E HN 0.394 nan 8.360 nan 0.000 0.538 218 I N 0.771 121.338 120.570 -0.004 0.000 3.419 218 I HA -0.105 4.065 4.170 0.000 0.000 0.286 218 I C 0.676 176.772 176.117 -0.036 0.000 1.268 218 I CA 0.632 61.895 61.300 -0.060 0.000 1.414 218 I CB 0.267 38.238 38.000 -0.047 0.000 1.074 218 I HN -0.072 nan 8.210 nan 0.000 0.457 219 D N 1.801 122.209 120.400 0.014 0.000 2.349 219 D HA 0.133 4.774 4.640 0.000 0.000 0.215 219 D C 0.555 176.903 176.300 0.080 0.000 1.016 219 D CA 0.449 54.492 54.000 0.072 0.000 0.870 219 D CB 0.531 41.396 40.800 0.109 0.000 0.917 219 D HN 0.381 nan 8.370 nan 0.000 0.524 220 L N -2.329 118.792 121.223 -0.170 0.000 2.455 220 L HA 0.548 4.889 4.340 0.000 0.000 0.264 220 L C 0.680 177.316 176.870 -0.390 0.000 0.968 220 L CA -0.966 53.509 54.840 -0.607 0.000 0.827 220 L CB 2.677 43.901 42.059 -1.391 0.000 1.317 220 L HN -0.428 nan 8.230 nan 0.000 0.407 221 R N 1.829 122.082 120.500 -0.412 0.000 2.200 221 R HA 0.001 4.342 4.340 0.000 0.000 0.234 221 R C 0.312 176.520 176.300 -0.152 0.000 1.127 221 R CA 1.387 57.438 56.100 -0.083 0.000 0.989 221 R CB -0.156 30.100 30.300 -0.073 0.000 0.869 221 R HN 0.840 nan 8.270 nan 0.000 0.459 222 N N -0.368 118.125 118.700 -0.345 0.000 2.790 222 N HA 0.151 4.891 4.740 0.000 0.000 0.256 222 N C -2.297 172.984 175.510 -0.381 0.000 1.409 222 N CA -1.743 51.151 53.050 -0.260 0.000 0.799 222 N CB 1.477 39.862 38.487 -0.171 0.000 1.170 222 N HN 0.011 nan 8.380 nan 0.000 0.507 223 P HA -0.104 nan 4.420 nan 0.000 0.216 223 P C 1.148 178.515 177.300 0.113 0.000 1.153 223 P CA 0.940 63.879 63.100 -0.268 0.000 0.844 223 P CB 0.903 32.559 31.700 -0.072 0.000 0.787 224 K N -0.095 120.341 120.400 0.060 0.000 2.020 224 K HA -0.108 4.212 4.320 0.000 0.000 0.212 224 K C 2.516 179.169 176.600 0.089 0.000 1.050 224 K CA 1.963 58.302 56.287 0.086 0.000 0.929 224 K CB -1.091 31.439 32.500 0.049 0.000 0.714 224 K HN 0.156 nan 8.250 nan 0.000 0.443 225 G N 1.336 110.164 108.800 0.047 0.000 2.418 225 G HA2 -0.209 3.752 3.960 0.000 0.000 0.217 225 G HA3 -0.209 3.752 3.960 0.000 0.000 0.217 225 G C 1.147 176.111 174.900 0.107 0.000 1.158 225 G CA 0.625 45.762 45.100 0.061 0.000 0.771 225 G HN 0.249 nan 8.290 nan 0.000 0.545 226 N N 0.391 119.156 118.700 0.108 0.000 2.313 226 N HA 0.069 4.810 4.740 0.000 0.000 0.207 226 N C 1.369 177.118 175.510 0.399 0.000 1.141 226 N CA 0.060 53.248 53.050 0.230 0.000 0.830 226 N CB 0.372 38.941 38.487 0.137 0.000 1.008 226 N HN 0.366 nan 8.380 nan 0.000 0.481 227 K N 0.270 120.870 120.400 0.334 0.000 2.515 227 K HA -0.047 4.274 4.320 0.000 0.000 0.196 227 K C 1.459 178.127 176.600 0.113 0.000 1.038 227 K CA 0.754 57.154 56.287 0.189 0.000 0.967 227 K CB 0.319 32.873 32.500 0.090 0.000 0.780 227 K HN -0.090 nan 8.250 nan 0.000 0.483 228 K N 0.446 120.935 120.400 0.148 0.000 2.360 228 K HA 0.121 4.442 4.320 0.000 0.000 0.196 228 K C -0.425 176.254 176.600 0.132 0.000 1.049 228 K CA 0.115 56.469 56.287 0.111 0.000 1.049 228 K CB 0.517 33.072 32.500 0.092 0.000 0.881 228 K HN 0.095 nan 8.250 nan 0.000 0.542 229 N N -0.036 118.785 118.700 0.202 0.000 2.472 229 N HA 0.406 5.146 4.740 0.000 0.000 0.289 229 N C -1.144 174.504 175.510 0.230 0.000 1.156 229 N CA -0.672 52.504 53.050 0.210 0.000 0.940 229 N CB 1.438 40.085 38.487 0.267 0.000 1.200 229 N HN 0.024 nan 8.380 nan 0.000 0.511 230 A N 0.395 123.292 122.820 0.128 0.000 2.546 230 A HA 0.404 4.725 4.320 0.000 0.000 0.243 230 A C 1.345 178.989 177.584 0.100 0.000 1.063 230 A CA 0.872 52.954 52.037 0.074 0.000 0.757 230 A CB -0.830 18.161 19.000 -0.015 0.000 0.991 230 A HN 0.974 nan 8.150 nan 0.000 0.503 231 G N 0.281 109.180 108.800 0.165 0.000 2.218 231 G HA2 -0.168 3.793 3.960 0.000 0.000 0.216 231 G HA3 -0.168 3.793 3.960 0.000 0.000 0.216 231 G C 0.103 175.409 174.900 0.677 0.000 0.994 231 G CA 0.510 45.788 45.100 0.296 0.000 0.637 231 G HN 1.687 nan 8.290 nan 0.000 0.505 232 F N 2.585 122.744 119.950 0.348 0.000 2.548 232 F HA 0.398 4.925 4.527 0.000 0.000 0.379 232 F C 0.692 176.561 175.800 0.115 0.000 1.380 232 F CA 0.426 58.539 58.000 0.189 0.000 1.095 232 F CB 0.111 39.134 39.000 0.039 0.000 1.270 232 F HN 0.312 nan 8.300 nan 0.000 0.509 233 T N -1.763 112.816 114.554 0.042 0.000 2.918 233 T HA 0.417 4.767 4.350 0.000 0.000 0.283 233 T C -1.885 172.754 174.700 -0.102 0.000 1.001 233 T CA -1.810 60.268 62.100 -0.036 0.000 1.041 233 T CB 1.753 70.641 68.868 0.033 0.000 1.028 233 T HN -0.156 nan 8.240 nan 0.000 0.511 234 P HA -0.146 nan 4.420 nan 0.000 0.214 234 P C 1.657 178.940 177.300 -0.029 0.000 1.163 234 P CA 1.139 64.194 63.100 -0.076 0.000 0.889 234 P CB 0.009 31.681 31.700 -0.047 0.000 0.790 235 Q N 0.053 119.849 119.800 -0.006 0.000 2.029 235 Q HA -0.226 4.114 4.340 0.000 0.000 0.209 235 Q C 2.108 178.125 176.000 0.028 0.000 0.999 235 Q CA 1.928 57.740 55.803 0.015 0.000 0.857 235 Q CB -1.190 27.562 28.738 0.023 0.000 0.926 235 Q HN 0.434 nan 8.270 nan 0.000 0.415 236 E N -0.104 120.116 120.200 0.034 0.000 2.051 236 E HA -0.159 4.191 4.350 0.000 0.000 0.192 236 E C 2.162 178.810 176.600 0.081 0.000 0.991 236 E CA 0.973 57.410 56.400 0.061 0.000 0.799 236 E CB -0.138 29.604 29.700 0.070 0.000 0.748 236 E HN 0.232 nan 8.360 nan 0.000 0.449 237 R N 0.707 121.236 120.500 0.048 0.000 2.083 237 R HA -0.158 4.182 4.340 0.000 0.000 0.237 237 R C 2.569 178.928 176.300 0.099 0.000 1.137 237 R CA 1.341 57.490 56.100 0.082 0.000 0.951 237 R CB -0.255 30.047 30.300 0.005 0.000 0.851 237 R HN 0.153 nan 8.270 nan 0.000 0.434 238 Q N 0.350 120.183 119.800 0.055 0.000 2.096 238 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 238 Q C 2.041 178.061 176.000 0.034 0.000 0.982 238 Q CA 2.096 57.925 55.803 0.044 0.000 0.850 238 Q CB -0.330 28.422 28.738 0.024 0.000 0.901 238 Q HN 0.474 nan 8.270 nan 0.000 0.422 239 G N -0.194 108.635 108.800 0.049 0.000 2.443 239 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 239 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 239 G C 1.234 176.161 174.900 0.046 0.000 1.131 239 G CA 0.494 45.621 45.100 0.045 0.000 0.775 239 G HN 0.391 nan 8.290 nan 0.000 0.547 240 F N 2.157 122.041 119.950 -0.109 0.000 2.098 240 F HA 0.139 4.667 4.527 0.000 0.000 0.294 240 F C 2.589 178.215 175.800 -0.290 0.000 1.107 240 F CA 1.456 59.329 58.000 -0.212 0.000 1.234 240 F CB -0.575 38.239 39.000 -0.309 0.000 1.002 240 F HN 0.101 nan 8.300 nan 0.000 0.472 241 G N -0.465 108.171 108.800 -0.273 0.000 2.440 241 G HA2 -0.356 3.604 3.960 0.000 0.000 0.218 241 G HA3 -0.356 3.604 3.960 0.000 0.000 0.218 241 G C 1.415 176.205 174.900 -0.183 0.000 1.154 241 G CA 1.043 46.008 45.100 -0.224 0.000 0.767 241 G HN 0.386 nan 8.290 nan 0.000 0.552 242 E N 0.024 120.154 120.200 -0.116 0.000 2.333 242 E HA -0.127 4.223 4.350 0.000 0.000 0.200 242 E C 2.110 178.619 176.600 -0.151 0.000 1.010 242 E CA 0.775 57.117 56.400 -0.097 0.000 0.841 242 E CB -0.251 29.416 29.700 -0.055 0.000 0.757 242 E HN 0.426 nan 8.360 nan 0.000 0.508 243 L N -0.648 120.428 121.223 -0.245 0.000 2.130 243 L HA 0.141 4.481 4.340 0.000 0.000 0.200 243 L C 1.972 178.647 176.870 -0.324 0.000 1.075 243 L CA 1.254 55.917 54.840 -0.295 0.000 0.768 243 L CB -0.555 41.282 42.059 -0.369 0.000 0.933 243 L HN 0.201 nan 8.230 nan 0.000 0.451 244 L N -0.325 120.644 121.223 -0.423 0.000 2.261 244 L HA -0.190 4.150 4.340 0.000 0.000 0.216 244 L C 2.407 179.161 176.870 -0.193 0.000 1.114 244 L CA 1.350 55.982 54.840 -0.346 0.000 0.777 244 L CB -0.546 41.303 42.059 -0.351 0.000 0.910 244 L HN 0.502 nan 8.230 nan 0.000 0.440 245 Q N -0.965 118.745 119.800 -0.151 0.000 2.360 245 Q HA 0.068 4.408 4.340 0.000 0.000 0.202 245 Q C 1.678 177.633 176.000 -0.074 0.000 0.915 245 Q CA 0.643 56.403 55.803 -0.073 0.000 0.943 245 Q CB 0.382 29.087 28.738 -0.056 0.000 1.064 245 Q HN 0.507 nan 8.270 nan 0.000 0.511 246 A N -1.449 121.303 122.820 -0.114 0.000 2.009 246 A HA 0.114 4.434 4.320 0.000 0.000 0.197 246 A C 1.755 179.268 177.584 -0.118 0.000 1.471 246 A CA 0.127 52.102 52.037 -0.103 0.000 0.973 246 A CB -0.025 18.910 19.000 -0.109 0.000 1.020 246 A HN 0.168 nan 8.150 nan 0.000 0.476 247 V N 1.648 121.465 119.914 -0.162 0.000 2.255 247 V HA -0.066 4.055 4.120 0.000 0.000 0.247 247 V C -0.964 175.053 176.094 -0.129 0.000 1.051 247 V CA 2.176 64.372 62.300 -0.173 0.000 1.018 247 V CB -1.606 30.081 31.823 -0.226 0.000 0.641 247 V HN 0.546 nan 8.190 nan 0.000 0.445 248 P HA 0.583 nan 4.420 nan 0.000 0.285 248 P C -1.236 175.868 177.300 -0.327 0.000 1.285 248 P CA -0.393 62.609 63.100 -0.165 0.000 0.854 248 P CB 2.279 33.976 31.700 -0.006 0.000 1.180 249 L N -0.425 120.537 121.223 -0.435 0.000 2.465 249 L HA 0.755 5.095 4.340 0.000 0.000 0.257 249 L C -0.494 176.076 176.870 -0.500 0.000 0.988 249 L CA -1.006 53.552 54.840 -0.470 0.000 0.827 249 L CB 2.172 44.048 42.059 -0.305 0.000 1.397 249 L HN 0.415 nan 8.230 nan 0.000 0.410 250 A N -0.065 122.515 122.820 -0.400 0.000 2.350 250 A HA 0.513 4.833 4.320 0.000 0.000 0.324 250 A C -0.968 176.598 177.584 -0.031 0.000 1.118 250 A CA -0.438 51.479 52.037 -0.199 0.000 0.783 250 A CB 1.296 20.177 19.000 -0.199 0.000 1.236 250 A HN 0.682 nan 8.150 nan 0.000 0.457 251 D N 2.257 122.709 120.400 0.086 0.000 2.498 251 D HA 0.111 4.751 4.640 0.000 0.000 0.229 251 D C 1.744 178.235 176.300 0.318 0.000 1.188 251 D CA 0.906 55.053 54.000 0.246 0.000 1.028 251 D CB 0.097 41.097 40.800 0.333 0.000 1.087 251 D HN 0.572 nan 8.370 nan 0.000 0.510 252 S N 2.586 118.464 115.700 0.296 0.000 2.408 252 S HA -0.338 4.133 4.470 0.000 0.000 0.241 252 S C 1.895 176.739 174.600 0.407 0.000 1.080 252 S CA 0.979 59.371 58.200 0.320 0.000 1.109 252 S CB -0.723 62.656 63.200 0.297 0.000 0.966 252 S HN 0.517 nan 8.310 nan 0.000 0.449 253 F N 2.641 122.802 119.950 0.351 0.000 2.128 253 F HA 0.251 4.778 4.527 0.000 0.000 0.295 253 F C 2.576 178.594 175.800 0.364 0.000 1.100 253 F CA 1.230 59.463 58.000 0.389 0.000 1.260 253 F CB -0.328 38.873 39.000 0.334 0.000 1.009 253 F HN 0.116 nan 8.300 nan 0.000 0.476 254 R N -0.753 119.979 120.500 0.387 0.000 2.316 254 R HA -0.105 4.235 4.340 0.000 0.000 0.202 254 R C 1.763 178.155 176.300 0.153 0.000 1.029 254 R CA 1.275 57.515 56.100 0.234 0.000 1.018 254 R CB -1.024 29.464 30.300 0.314 0.000 0.888 254 R HN 0.527 nan 8.270 nan 0.000 0.471 255 H N -0.768 118.336 119.070 0.057 0.000 2.320 255 H HA 0.163 4.720 4.556 0.000 0.000 0.309 255 H C 1.545 176.802 175.328 -0.119 0.000 1.057 255 H CA 1.672 57.721 56.048 0.002 0.000 1.374 255 H CB -0.154 29.634 29.762 0.043 0.000 1.421 255 H HN 0.131 nan 8.280 nan 0.000 0.532 256 L N -0.539 120.508 121.223 -0.294 0.000 2.131 256 L HA -0.128 4.212 4.340 0.000 0.000 0.210 256 L C 0.374 176.696 176.870 -0.913 0.000 1.092 256 L CA 1.117 55.553 54.840 -0.672 0.000 0.759 256 L CB -0.117 41.510 42.059 -0.719 0.000 0.903 256 L HN 0.366 nan 8.230 nan 0.000 0.435 257 Y N -1.555 118.523 120.300 -0.371 0.000 2.477 257 Y HA 0.253 4.803 4.550 0.000 0.000 0.340 257 Y C -1.666 174.065 175.900 -0.282 0.000 0.987 257 Y CA -1.900 55.968 58.100 -0.386 0.000 1.127 257 Y CB -0.060 38.010 38.460 -0.649 0.000 1.139 257 Y HN -0.055 nan 8.280 nan 0.000 0.637 258 P HA -0.092 nan 4.420 nan 0.000 0.236 258 P C 0.071 177.370 177.300 -0.002 0.000 1.172 258 P CA 1.341 64.431 63.100 -0.017 0.000 0.759 258 P CB 0.573 32.257 31.700 -0.026 0.000 0.843 259 N N -1.136 117.565 118.700 0.000 0.000 2.503 259 N HA 0.007 4.747 4.740 0.000 0.000 0.210 259 N C 0.236 175.751 175.510 0.009 0.000 1.077 259 N CA 0.457 53.508 53.050 0.001 0.000 0.855 259 N CB -0.616 37.871 38.487 -0.000 0.000 1.323 259 N HN 0.023 nan 8.380 nan 0.000 0.452 260 T N 4.745 119.327 114.554 0.048 0.000 2.704 260 T HA 0.038 4.388 4.350 0.000 0.000 0.271 260 T C -2.174 172.563 174.700 0.061 0.000 1.000 260 T CA -0.334 61.821 62.100 0.092 0.000 1.216 260 T CB 0.546 69.511 68.868 0.162 0.000 0.961 260 T HN 0.229 nan 8.240 nan 0.000 0.515 261 P HA 0.318 nan 4.420 nan 0.000 0.286 261 P C -0.446 176.669 177.300 -0.308 0.000 1.292 261 P CA -0.848 62.050 63.100 -0.336 0.000 0.842 261 P CB 0.621 31.920 31.700 -0.669 0.000 1.207 262 Y N -3.410 116.708 120.300 -0.303 0.000 4.604 262 Y HA -0.217 4.333 4.550 0.000 0.000 0.230 262 Y C 0.692 175.994 175.900 -0.998 0.000 1.066 262 Y CA 0.512 58.231 58.100 -0.636 0.000 1.990 262 Y CB -2.987 35.416 38.460 -0.095 0.000 1.619 262 Y HN 0.463 nan 8.280 nan 0.000 0.649 263 A N 0.123 122.400 122.820 -0.906 0.000 2.391 263 A HA 0.633 4.954 4.320 0.000 0.000 0.316 263 A C -0.436 176.558 177.584 -0.982 0.000 1.381 263 A CA -0.248 51.081 52.037 -1.181 0.000 0.998 263 A CB -0.181 18.305 19.000 -0.856 0.000 1.147 263 A HN 0.236 nan 8.150 nan 0.000 0.545 264 Y N 0.299 120.317 120.300 -0.470 0.000 2.602 264 Y HA 0.559 5.109 4.550 0.000 0.000 0.330 264 Y C 1.576 177.033 175.900 -0.739 0.000 1.114 264 Y CA -0.349 57.401 58.100 -0.582 0.000 1.182 264 Y CB 1.755 39.803 38.460 -0.686 0.000 1.305 264 Y HN 0.617 nan 8.280 nan 0.000 0.502 265 T N -3.123 111.023 114.554 -0.681 0.000 2.954 265 T HA 0.254 4.605 4.350 0.000 0.000 0.252 265 T C -0.464 173.718 174.700 -0.862 0.000 0.983 265 T CA 0.085 61.807 62.100 -0.630 0.000 0.941 265 T CB 0.030 68.641 68.868 -0.427 0.000 1.141 265 T HN 0.315 nan 8.240 nan 0.000 0.500 266 F N 1.134 120.306 119.950 -1.297 0.000 2.565 266 F HA 0.673 5.200 4.527 0.000 0.000 0.313 266 F C -2.289 172.926 175.800 -0.976 0.000 1.091 266 F CA -2.008 55.344 58.000 -1.080 0.000 0.915 266 F CB 1.682 40.051 39.000 -1.052 0.000 1.208 266 F HN 0.097 nan 8.300 nan 0.000 0.453 267 W N 5.147 125.681 121.300 -1.277 0.000 3.036 267 W HA 0.230 4.890 4.660 0.000 0.000 0.337 267 W C -0.581 175.272 176.519 -1.110 0.000 1.055 267 W CA -0.952 55.725 57.345 -1.112 0.000 1.248 267 W CB 1.678 30.872 29.460 -0.443 0.000 1.335 267 W HN 0.801 nan 8.180 nan 0.000 0.446 268 T N -0.998 113.063 114.554 -0.822 0.000 2.908 268 T HA -0.103 4.247 4.350 0.000 0.000 0.325 268 T C 0.689 175.379 174.700 -0.016 0.000 1.092 268 T CA 0.604 62.583 62.100 -0.203 0.000 1.125 268 T CB 1.010 69.886 68.868 0.014 0.000 1.016 268 T HN 0.287 nan 8.240 nan 0.000 0.550 269 Y N 1.226 121.574 120.300 0.080 0.000 2.439 269 Y HA 0.103 4.654 4.550 0.000 0.000 0.292 269 Y C 1.756 177.677 175.900 0.035 0.000 1.130 269 Y CA 0.028 58.164 58.100 0.060 0.000 1.254 269 Y CB -0.769 37.735 38.460 0.073 0.000 1.000 269 Y HN 0.742 nan 8.280 nan 0.000 0.554 270 M N -0.271 119.444 119.600 0.191 0.000 2.307 270 M HA 0.168 4.648 4.480 0.000 0.000 0.346 270 M C 0.174 176.522 176.300 0.079 0.000 1.552 270 M CA 0.488 55.857 55.300 0.115 0.000 1.116 270 M CB 0.053 32.710 32.600 0.095 0.000 1.889 270 M HN 0.328 nan 8.290 nan 0.000 0.460 271 M N 1.511 121.147 119.600 0.060 0.000 2.537 271 M HA -0.254 4.227 4.480 0.000 0.000 0.205 271 M C -0.396 175.922 176.300 0.031 0.000 0.450 271 M CA 0.716 56.038 55.300 0.038 0.000 0.553 271 M CB -2.731 29.889 32.600 0.034 0.000 2.046 271 M HN 1.047 nan 8.290 nan 0.000 0.797 272 N N -1.621 117.102 118.700 0.039 0.000 2.699 272 N HA -0.175 4.565 4.740 0.000 0.000 0.256 272 N C 0.775 176.284 175.510 -0.001 0.000 0.993 272 N CA 0.804 53.864 53.050 0.017 0.000 0.759 272 N CB -0.899 37.582 38.487 -0.009 0.000 0.906 272 N HN 0.764 nan 8.380 nan 0.000 0.541 273 A N -0.181 122.653 122.820 0.024 0.000 2.125 273 A HA -0.143 4.178 4.320 0.000 0.000 0.219 273 A C 2.189 179.784 177.584 0.017 0.000 1.156 273 A CA 1.613 53.670 52.037 0.033 0.000 0.671 273 A CB -0.264 18.759 19.000 0.039 0.000 0.794 273 A HN 0.522 nan 8.150 nan 0.000 0.459 274 R N -0.238 120.195 120.500 -0.113 0.000 2.073 274 R HA -0.075 4.266 4.340 0.000 0.000 0.229 274 R C 2.230 178.262 176.300 -0.445 0.000 1.120 274 R CA 1.606 57.365 56.100 -0.569 0.000 0.967 274 R CB -0.234 29.699 30.300 -0.612 0.000 0.862 274 R HN 0.478 nan 8.270 nan 0.000 0.436 275 S N 0.841 116.408 115.700 -0.222 0.000 2.368 275 S HA -0.101 4.370 4.470 0.000 0.000 0.225 275 S C 1.304 175.850 174.600 -0.091 0.000 1.030 275 S CA 1.371 59.482 58.200 -0.147 0.000 0.999 275 S CB -0.035 63.112 63.200 -0.087 0.000 0.844 275 S HN 0.377 nan 8.310 nan 0.000 0.459 276 K N 1.419 121.789 120.400 -0.051 0.000 2.476 276 K HA 0.165 4.486 4.320 0.000 0.000 0.196 276 K C 0.303 176.927 176.600 0.040 0.000 1.025 276 K CA 0.041 56.322 56.287 -0.010 0.000 1.138 276 K CB -0.232 32.269 32.500 0.002 0.000 0.860 276 K HN 0.242 nan 8.250 nan 0.000 0.515 277 N N 1.110 119.841 118.700 0.052 0.000 2.701 277 N HA -0.175 4.565 4.740 0.000 0.000 0.250 277 N C -1.027 174.713 175.510 0.383 0.000 1.046 277 N CA 0.345 53.565 53.050 0.283 0.000 0.733 277 N CB -1.156 37.505 38.487 0.291 0.000 0.973 277 N HN -0.036 nan 8.380 nan 0.000 0.541 278 V N 0.348 120.401 119.914 0.231 0.000 2.276 278 V HA 0.623 4.743 4.120 0.000 0.000 0.249 278 V C 1.388 177.444 176.094 -0.063 0.000 1.160 278 V CA 0.371 62.703 62.300 0.054 0.000 1.042 278 V CB 0.370 32.213 31.823 0.034 0.000 1.224 278 V HN 0.474 nan 8.190 nan 0.000 0.496 279 G N 2.734 111.192 108.800 -0.569 0.000 3.022 279 G HA2 0.714 4.674 3.960 0.000 0.000 0.284 279 G HA3 0.714 4.674 3.960 0.000 0.000 0.284 279 G C -2.153 172.064 174.900 -1.139 0.000 1.375 279 G CA -0.665 43.886 45.100 -0.915 0.000 0.902 279 G HN 0.378 nan 8.290 nan 0.000 0.538 280 W N -0.656 120.045 121.300 -0.998 0.000 2.936 280 W HA 0.696 5.357 4.660 0.000 0.000 0.338 280 W C 0.077 176.386 176.519 -0.350 0.000 1.121 280 W CA -1.148 55.884 57.345 -0.521 0.000 1.209 280 W CB 1.734 31.087 29.460 -0.179 0.000 1.420 280 W HN 0.426 nan 8.180 nan 0.000 0.516 281 R N 2.853 123.387 120.500 0.057 0.000 2.215 281 R HA 0.443 4.783 4.340 0.000 0.000 0.337 281 R C 0.036 176.160 176.300 -0.294 0.000 1.010 281 R CA -0.033 55.971 56.100 -0.159 0.000 0.871 281 R CB 0.156 30.370 30.300 -0.143 0.000 1.134 281 R HN 0.765 nan 8.270 nan 0.000 0.477 282 L N 1.882 122.871 121.223 -0.390 0.000 2.526 282 L HA 0.265 4.605 4.340 0.000 0.000 0.210 282 L C -0.049 176.458 176.870 -0.605 0.000 1.048 282 L CA -0.163 54.436 54.840 -0.401 0.000 0.852 282 L CB 0.064 41.984 42.059 -0.232 0.000 1.128 282 L HN 0.539 nan 8.230 nan 0.000 0.482 283 D N 0.161 120.293 120.400 -0.446 0.000 2.458 283 D HA 0.237 4.877 4.640 0.000 0.000 0.243 283 D C -0.903 175.126 176.300 -0.451 0.000 1.146 283 D CA 0.846 54.670 54.000 -0.292 0.000 0.877 283 D CB 0.427 41.139 40.800 -0.147 0.000 1.176 283 D HN -0.023 nan 8.370 nan 0.000 0.461 284 Y N 0.360 120.655 120.300 -0.008 0.000 2.698 284 Y HA 0.643 5.193 4.550 0.000 0.000 0.332 284 Y C -0.775 175.096 175.900 -0.048 0.000 1.119 284 Y CA -1.197 56.951 58.100 0.080 0.000 1.109 284 Y CB 1.459 40.048 38.460 0.215 0.000 1.308 284 Y HN 0.198 nan 8.280 nan 0.000 0.499 285 F N 1.822 122.010 119.950 0.396 0.000 2.915 285 F HA 0.427 4.954 4.527 0.001 0.000 0.350 285 F C -1.430 174.500 175.800 0.217 0.000 1.248 285 F CA -0.781 57.375 58.000 0.260 0.000 1.084 285 F CB 1.087 40.221 39.000 0.222 0.000 1.391 285 F HN 0.096 nan 8.300 nan 0.000 0.548 286 L N 5.377 126.789 121.223 0.316 0.000 2.296 286 L HA 0.627 4.967 4.340 0.000 0.000 0.286 286 L C -1.100 175.825 176.870 0.092 0.000 1.023 286 L CA -1.131 53.794 54.840 0.143 0.000 0.812 286 L CB 1.379 43.445 42.059 0.012 0.000 1.223 286 L HN 0.287 nan 8.230 nan 0.000 0.421 287 L N 1.883 123.120 121.223 0.022 0.000 2.317 287 L HA 0.477 4.818 4.340 0.000 0.000 0.281 287 L C 0.486 177.277 176.870 -0.131 0.000 1.024 287 L CA -0.572 54.258 54.840 -0.016 0.000 0.810 287 L CB 1.436 43.489 42.059 -0.010 0.000 1.240 287 L HN 0.542 nan 8.230 nan 0.000 0.427 288 S N 0.443 116.079 115.700 -0.107 0.000 2.510 288 S HA 0.123 4.593 4.470 0.000 0.000 0.279 288 S C 1.103 175.634 174.600 -0.116 0.000 1.284 288 S CA -0.408 57.693 58.200 -0.165 0.000 1.059 288 S CB 0.023 63.169 63.200 -0.091 0.000 0.901 288 S HN 0.618 nan 8.310 nan 0.000 0.491 289 H N 3.178 122.202 119.070 -0.077 0.000 2.383 289 H HA -0.194 4.362 4.556 0.000 0.000 0.286 289 H C 2.297 177.587 175.328 -0.065 0.000 1.126 289 H CA 2.239 58.235 56.048 -0.086 0.000 1.182 289 H CB -1.101 28.612 29.762 -0.081 0.000 1.352 289 H HN 0.915 nan 8.280 nan 0.000 0.480 290 S N 0.026 115.770 115.700 0.073 0.000 2.626 290 S HA -0.017 4.453 4.470 0.000 0.000 0.245 290 S C 1.896 176.504 174.600 0.012 0.000 0.973 290 S CA 0.677 58.895 58.200 0.031 0.000 0.959 290 S CB -0.448 62.763 63.200 0.018 0.000 0.762 290 S HN 0.333 nan 8.310 nan 0.000 0.539 291 L N -0.667 120.558 121.223 0.004 0.000 2.717 291 L HA 0.341 4.681 4.340 0.000 0.000 0.239 291 L C 1.913 178.772 176.870 -0.019 0.000 1.086 291 L CA 0.015 54.845 54.840 -0.017 0.000 0.897 291 L CB -0.206 41.836 42.059 -0.028 0.000 1.214 291 L HN 0.233 nan 8.230 nan 0.000 0.508 292 L N 0.908 122.125 121.223 -0.009 0.000 2.054 292 L HA -0.245 4.095 4.340 0.000 0.000 0.220 292 L C -0.439 176.444 176.870 0.021 0.000 1.081 292 L CA 1.869 56.710 54.840 0.001 0.000 0.780 292 L CB -1.931 40.122 42.059 -0.011 0.000 0.893 292 L HN 0.219 nan 8.230 nan 0.000 0.438 293 P HA -0.169 nan 4.420 nan 0.000 0.224 293 P C 0.991 178.287 177.300 -0.008 0.000 1.142 293 P CA 1.590 64.693 63.100 0.005 0.000 0.778 293 P CB 0.014 31.713 31.700 -0.002 0.000 0.764 294 A N -1.351 121.458 122.820 -0.019 0.000 2.169 294 A HA 0.086 4.406 4.320 0.000 0.000 0.210 294 A C 0.879 178.445 177.584 -0.030 0.000 1.168 294 A CA -0.074 51.941 52.037 -0.038 0.000 0.813 294 A CB -0.773 18.184 19.000 -0.071 0.000 0.861 294 A HN 0.148 nan 8.150 nan 0.000 0.481 295 L N 1.153 122.371 121.223 -0.008 0.000 2.565 295 L HA 0.136 4.476 4.340 0.000 0.000 0.275 295 L C 0.784 177.668 176.870 0.023 0.000 1.137 295 L CA -0.201 54.649 54.840 0.015 0.000 0.915 295 L CB -0.146 41.946 42.059 0.055 0.000 1.232 295 L HN 0.388 nan 8.230 nan 0.000 0.473 296 C N 2.830 122.150 119.300 0.032 0.000 2.739 296 C HA 0.265 4.725 4.460 0.000 0.000 0.285 296 C C 0.762 175.780 174.990 0.048 0.000 1.301 296 C CA -0.023 59.005 59.018 0.016 0.000 1.700 296 C CB -0.480 27.259 27.740 -0.000 0.000 2.147 296 C HN 0.895 nan 8.230 nan 0.000 0.510 297 D N -0.892 119.594 120.400 0.143 0.000 2.602 297 D HA 0.336 4.977 4.640 0.000 0.000 0.236 297 D C -1.490 174.980 176.300 0.283 0.000 1.209 297 D CA 0.074 54.207 54.000 0.223 0.000 0.831 297 D CB 2.058 43.005 40.800 0.246 0.000 1.478 297 D HN 0.145 nan 8.370 nan 0.000 0.438 298 S N 1.759 117.680 115.700 0.368 0.000 2.669 298 S HA 0.449 4.920 4.470 0.000 0.000 0.315 298 S C -0.814 174.088 174.600 0.503 0.000 1.106 298 S CA -0.801 57.623 58.200 0.374 0.000 1.107 298 S CB 0.197 63.676 63.200 0.465 0.000 0.990 298 S HN 0.206 nan 8.310 nan 0.000 0.471 299 K N 3.868 124.472 120.400 0.340 0.000 2.098 299 K HA 0.524 4.844 4.320 0.000 0.000 0.258 299 K C -0.463 176.241 176.600 0.174 0.000 0.973 299 K CA -0.615 55.850 56.287 0.296 0.000 0.898 299 K CB 1.048 33.713 32.500 0.275 0.000 1.057 299 K HN 0.631 nan 8.250 nan 0.000 0.447 300 I N 3.348 123.982 120.570 0.108 0.000 2.537 300 I HA 0.132 4.302 4.170 0.000 0.000 0.276 300 I C 0.174 176.322 176.117 0.052 0.000 1.063 300 I CA -0.811 60.464 61.300 -0.042 0.000 1.144 300 I CB 0.891 38.685 38.000 -0.343 0.000 1.252 300 I HN 0.174 nan 8.210 nan 0.000 0.480 301 R N 3.074 123.580 120.500 0.011 0.000 4.750 301 R HA 0.004 4.344 4.340 0.000 0.000 0.163 301 R C 1.345 177.639 176.300 -0.010 0.000 2.099 301 R CA 0.013 56.108 56.100 -0.008 0.000 1.621 301 R CB -0.973 29.196 30.300 -0.219 0.000 1.341 301 R HN 0.485 nan 8.270 nan 0.000 0.819 302 S N 0.701 116.473 115.700 0.121 0.000 2.484 302 S HA -0.127 4.343 4.470 0.000 0.000 0.250 302 S C 1.100 175.741 174.600 0.069 0.000 0.995 302 S CA 1.371 59.691 58.200 0.200 0.000 0.967 302 S CB 0.103 63.494 63.200 0.318 0.000 0.752 302 S HN 0.460 nan 8.310 nan 0.000 0.517 303 K N -0.240 120.173 120.400 0.022 0.000 2.438 303 K HA 0.314 4.634 4.320 0.000 0.000 0.206 303 K C 0.129 176.698 176.600 -0.050 0.000 1.081 303 K CA -0.091 56.186 56.287 -0.016 0.000 1.053 303 K CB 0.927 33.445 32.500 0.031 0.000 0.908 303 K HN 0.196 nan 8.250 nan 0.000 0.556 304 A N 1.817 124.522 122.820 -0.192 0.000 2.440 304 A HA 0.401 4.722 4.320 0.000 0.000 0.251 304 A C -0.037 177.486 177.584 -0.103 0.000 1.089 304 A CA -0.207 51.590 52.037 -0.400 0.000 0.779 304 A CB 0.163 18.300 19.000 -1.438 0.000 1.022 304 A HN 0.180 nan 8.150 nan 0.000 0.492 305 L N 1.306 122.570 121.223 0.067 0.000 2.358 305 L HA 0.730 5.070 4.340 0.000 0.000 0.268 305 L C 1.270 178.348 176.870 0.346 0.000 1.032 305 L CA 0.342 55.302 54.840 0.199 0.000 0.805 305 L CB 1.650 43.782 42.059 0.121 0.000 1.253 305 L HN 1.062 nan 8.230 nan 0.000 0.452 306 G N -0.245 108.723 108.800 0.281 0.000 2.273 306 G HA2 -0.107 3.853 3.960 0.000 0.000 0.162 306 G HA3 -0.107 3.853 3.960 0.000 0.000 0.162 306 G C -0.150 174.917 174.900 0.278 0.000 1.006 306 G CA 0.128 45.331 45.100 0.171 0.000 0.704 306 G HN 0.753 nan 8.290 nan 0.000 0.487 307 S N -0.753 115.155 115.700 0.345 0.000 2.683 307 S HA 0.484 4.954 4.470 0.000 0.000 0.269 307 S C -0.760 174.029 174.600 0.315 0.000 1.165 307 S CA 0.678 59.055 58.200 0.295 0.000 0.840 307 S CB 0.823 64.101 63.200 0.129 0.000 1.169 307 S HN 0.415 nan 8.310 nan 0.000 0.490 308 D N 0.242 120.732 120.400 0.149 0.000 2.358 308 D HA 0.204 4.844 4.640 0.000 0.000 0.224 308 D C 0.022 176.647 176.300 0.542 0.000 1.123 308 D CA 0.185 54.202 54.000 0.029 0.000 0.833 308 D CB -0.427 40.029 40.800 -0.573 0.000 0.946 308 D HN 0.519 nan 8.370 nan 0.000 0.505 309 H N -0.293 118.990 119.070 0.355 0.000 2.679 309 H HA 0.365 4.922 4.556 0.000 0.000 0.360 309 H C -0.173 175.513 175.328 0.595 0.000 1.105 309 H CA -1.122 55.174 56.048 0.414 0.000 1.196 309 H CB 2.367 32.311 29.762 0.303 0.000 1.636 309 H HN 0.208 nan 8.280 nan 0.000 0.531 310 C N 2.870 122.463 119.300 0.488 0.000 2.351 310 C HA 0.618 5.078 4.460 0.000 0.000 0.359 310 C C -2.361 172.445 174.990 -0.306 0.000 1.193 310 C CA -2.018 57.101 59.018 0.169 0.000 2.270 310 C CB 1.756 29.630 27.740 0.223 0.000 2.369 310 C HN 0.531 nan 8.230 nan 0.000 0.553 311 P HA 0.421 nan 4.420 nan 0.000 0.278 311 P C -0.935 176.148 177.300 -0.361 0.000 1.258 311 P CA 0.004 62.504 63.100 -0.998 0.000 0.811 311 P CB 1.175 31.846 31.700 -1.714 0.000 1.063 312 I N -2.147 118.366 120.570 -0.094 0.000 2.647 312 I HA 0.594 4.764 4.170 0.000 0.000 0.295 312 I C -1.242 175.092 176.117 0.360 0.000 1.078 312 I CA -0.706 60.662 61.300 0.113 0.000 1.048 312 I CB 1.550 39.628 38.000 0.130 0.000 1.239 312 I HN 0.130 nan 8.210 nan 0.000 0.421 313 T N 6.392 121.113 114.554 0.278 0.000 2.876 313 T HA 0.646 4.997 4.350 0.000 0.000 0.289 313 T C -0.731 173.842 174.700 -0.212 0.000 1.014 313 T CA -0.424 61.742 62.100 0.111 0.000 0.986 313 T CB 2.127 70.996 68.868 0.002 0.000 1.021 313 T HN 0.606 nan 8.240 nan 0.000 0.458 314 L N 3.041 123.882 121.223 -0.637 0.000 2.333 314 L HA 0.571 4.912 4.340 0.000 0.000 0.280 314 L C -1.645 174.968 176.870 -0.427 0.000 1.004 314 L CA -0.587 53.831 54.840 -0.703 0.000 0.820 314 L CB 0.755 41.989 42.059 -1.375 0.000 1.247 314 L HN 0.653 nan 8.230 nan 0.000 0.416 315 Y N 5.582 125.789 120.300 -0.156 0.000 2.328 315 Y HA 0.667 5.218 4.550 0.000 0.000 0.337 315 Y C -0.476 175.356 175.900 -0.114 0.000 1.008 315 Y CA -0.452 57.588 58.100 -0.099 0.000 1.129 315 Y CB 1.414 39.852 38.460 -0.037 0.000 1.185 315 Y HN 0.395 nan 8.280 nan 0.000 0.476 316 L N 3.175 124.419 121.223 0.035 0.000 2.422 316 L HA 0.780 5.120 4.340 0.000 0.000 0.264 316 L C -0.701 176.141 176.870 -0.046 0.000 0.984 316 L CA -1.147 53.662 54.840 -0.052 0.000 0.819 316 L CB 2.125 44.078 42.059 -0.178 0.000 1.330 316 L HN 0.632 nan 8.230 nan 0.000 0.410 317 A N 3.628 126.419 122.820 -0.048 0.000 2.303 317 A HA 0.962 5.282 4.320 0.000 0.000 0.317 317 A C -0.690 176.853 177.584 -0.068 0.000 1.149 317 A CA -0.282 51.729 52.037 -0.044 0.000 0.822 317 A CB 0.993 19.975 19.000 -0.031 0.000 1.131 317 A HN 0.661 nan 8.150 nan 0.000 0.493 318 L N 0.000 121.187 121.223 -0.059 0.000 2.949 318 L HA 0.000 4.340 4.340 0.000 0.000 0.249 318 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 318 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502