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 2hq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLKGKTAIV TGSSRGLGKA IAWKLGNMGA NIVLNGSPAS TSLDATAEEF DATA SEQUENCE KAAGINVVVA KGDVKNPEDV ENMVKTAMDA FGRIDILVNN AXXXXXXXXX DATA SEQUENCE XXXXXXWDDV LNTNLKSAYL CTKAVSKIML KQKSGKIINI TSXXXXXXXX DATA SEQUENCE XQANYAASKA GLIGFTKSIA KEFAAKGIYC NAVAPGIIKT DMTDVLPDKV DATA SEQUENCE KEMYLNNIPL KRFGTPEEVA NVVGFLASDD SNYITGQVIN IDGGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 Q N 0.467 120.233 119.800 -0.056 0.000 2.181 2 Q HA 0.003 4.345 4.340 0.004 0.000 0.205 2 Q C 0.726 176.690 176.000 -0.059 0.000 0.980 2 Q CA 1.728 57.500 55.803 -0.051 0.000 0.862 2 Q CB -0.217 28.493 28.738 -0.046 0.000 0.905 2 Q HN 0.490 nan 8.270 nan 0.000 0.429 3 L N -0.065 121.115 121.223 -0.071 0.000 2.965 3 L HA 0.228 4.570 4.340 0.004 0.000 0.254 3 L C 0.332 177.151 176.870 -0.084 0.000 1.220 3 L CA -0.584 54.209 54.840 -0.078 0.000 1.023 3 L CB -0.080 41.927 42.059 -0.086 0.000 1.355 3 L HN -0.070 nan 8.230 nan 0.000 0.545 4 K N 0.932 121.286 120.400 -0.075 0.000 2.491 4 K HA 0.334 4.656 4.320 0.004 0.000 0.279 4 K C 1.359 177.918 176.600 -0.069 0.000 1.026 4 K CA 0.629 56.872 56.287 -0.073 0.000 1.070 4 K CB -0.577 31.889 32.500 -0.057 0.000 0.887 4 K HN 0.557 nan 8.250 nan 0.000 0.481 5 G N 1.042 109.794 108.800 -0.080 0.000 2.184 5 G HA2 -0.260 3.703 3.960 0.004 0.000 0.264 5 G HA3 -0.260 3.703 3.960 0.004 0.000 0.264 5 G C 0.332 175.183 174.900 -0.082 0.000 0.975 5 G CA 0.816 45.874 45.100 -0.070 0.000 0.642 5 G HN 0.804 nan 8.290 nan 0.000 0.536 6 K N 0.268 120.608 120.400 -0.101 0.000 2.095 6 K HA 0.613 4.935 4.320 0.004 0.000 0.252 6 K C -0.315 176.186 176.600 -0.165 0.000 0.977 6 K CA -0.254 55.972 56.287 -0.101 0.000 0.900 6 K CB 1.210 33.663 32.500 -0.079 0.000 1.060 6 K HN 0.058 nan 8.250 nan 0.000 0.449 7 T N 1.118 115.589 114.554 -0.138 0.000 2.792 7 T HA 0.488 4.840 4.350 0.004 0.000 0.280 7 T C -1.064 173.585 174.700 -0.085 0.000 0.990 7 T CA -0.658 61.335 62.100 -0.179 0.000 0.960 7 T CB 1.412 70.226 68.868 -0.091 0.000 0.939 7 T HN 0.620 nan 8.240 nan 0.000 0.439 8 A N 3.989 126.760 122.820 -0.081 0.000 2.318 8 A HA 0.788 5.110 4.320 0.004 0.000 0.317 8 A C -0.379 177.214 177.584 0.017 0.000 1.159 8 A CA -0.721 51.302 52.037 -0.024 0.000 0.799 8 A CB 0.451 19.438 19.000 -0.022 0.000 1.194 8 A HN 0.876 nan 8.150 nan 0.000 0.479 9 I N 2.737 123.324 120.570 0.029 0.000 2.331 9 I HA 0.356 4.529 4.170 0.004 0.000 0.292 9 I C -0.730 175.410 176.117 0.037 0.000 0.998 9 I CA -0.623 60.702 61.300 0.042 0.000 1.267 9 I CB 1.695 39.718 38.000 0.038 0.000 1.386 9 I HN 0.290 nan 8.210 nan 0.000 0.476 10 V N 4.917 124.857 119.914 0.042 0.000 2.376 10 V HA 0.252 4.374 4.120 0.004 0.000 0.287 10 V C 0.443 176.555 176.094 0.031 0.000 1.015 10 V CA -0.712 61.614 62.300 0.044 0.000 0.834 10 V CB 1.495 33.357 31.823 0.064 0.000 1.001 10 V HN 0.862 nan 8.190 nan 0.000 0.428 11 T N 0.998 115.569 114.554 0.028 0.000 2.868 11 T HA 0.490 4.842 4.350 0.004 0.000 0.292 11 T C 1.083 175.793 174.700 0.017 0.000 1.028 11 T CA 0.401 62.512 62.100 0.019 0.000 1.059 11 T CB 1.261 70.139 68.868 0.018 0.000 0.991 11 T HN 1.976 nan 8.240 nan 0.000 0.531 12 G N 1.410 110.215 108.800 0.007 0.000 2.371 12 G HA2 -0.225 3.737 3.960 0.004 0.000 0.299 12 G HA3 -0.225 3.737 3.960 0.004 0.000 0.299 12 G C 0.434 175.338 174.900 0.006 0.000 1.014 12 G CA 0.335 45.438 45.100 0.004 0.000 1.097 12 G HN 1.694 nan 8.290 nan 0.000 0.512 13 S N -1.363 114.335 115.700 -0.003 0.000 2.602 13 S HA 0.371 4.844 4.470 0.004 0.000 0.240 13 S C 1.942 176.520 174.600 -0.037 0.000 0.992 13 S CA 0.794 58.994 58.200 -0.001 0.000 0.971 13 S CB 0.603 63.805 63.200 0.005 0.000 0.855 13 S HN 1.290 nan 8.310 nan 0.000 0.481 14 S N 0.637 116.315 115.700 -0.037 0.000 2.428 14 S HA 0.333 4.805 4.470 0.004 0.000 0.230 14 S C 0.987 175.568 174.600 -0.032 0.000 1.014 14 S CA 0.531 58.700 58.200 -0.051 0.000 0.957 14 S CB -0.407 62.770 63.200 -0.039 0.000 0.784 14 S HN 1.005 nan 8.310 nan 0.000 0.499 15 R N -0.222 120.272 120.500 -0.010 0.000 2.733 15 R HA 0.701 5.043 4.340 0.004 0.000 0.272 15 R C 0.732 177.038 176.300 0.011 0.000 1.029 15 R CA -0.006 56.094 56.100 -0.001 0.000 0.888 15 R CB -0.664 29.630 30.300 -0.009 0.000 1.251 15 R HN 1.438 nan 8.270 nan 0.000 0.464 16 G N -0.068 108.737 108.800 0.009 0.000 2.574 16 G HA2 -0.125 3.837 3.960 0.004 0.000 0.286 16 G HA3 -0.125 3.837 3.960 0.004 0.000 0.286 16 G C 1.017 175.934 174.900 0.028 0.000 1.212 16 G CA 1.115 46.221 45.100 0.009 0.000 0.979 16 G HN 1.818 nan 8.290 nan 0.000 0.557 17 L N 1.992 123.230 121.223 0.024 0.000 2.042 17 L HA 0.158 4.500 4.340 0.004 0.000 0.210 17 L C 3.112 180.020 176.870 0.063 0.000 1.076 17 L CA 3.411 58.275 54.840 0.039 0.000 0.749 17 L CB -1.220 40.853 42.059 0.025 0.000 0.893 17 L HN 1.042 nan 8.230 nan 0.000 0.432 18 G N -1.013 107.819 108.800 0.054 0.000 2.418 18 G HA2 -0.336 3.626 3.960 0.004 0.000 0.217 18 G HA3 -0.336 3.626 3.960 0.004 0.000 0.217 18 G C 1.706 176.670 174.900 0.107 0.000 1.158 18 G CA 0.867 46.007 45.100 0.066 0.000 0.771 18 G HN 0.459 nan 8.290 nan 0.000 0.545 19 K N 0.649 121.114 120.400 0.107 0.000 2.057 19 K HA 0.045 4.367 4.320 0.004 0.000 0.207 19 K C 2.733 179.517 176.600 0.307 0.000 1.049 19 K CA 1.396 57.795 56.287 0.188 0.000 0.931 19 K CB -0.363 32.209 32.500 0.121 0.000 0.714 19 K HN 0.187 nan 8.250 nan 0.000 0.440 20 A N 1.400 124.338 122.820 0.196 0.000 1.902 20 A HA -0.124 4.199 4.320 0.004 0.000 0.217 20 A C 2.112 179.844 177.584 0.246 0.000 1.181 20 A CA 1.534 53.696 52.037 0.209 0.000 0.623 20 A CB -0.577 18.494 19.000 0.118 0.000 0.818 20 A HN 0.374 nan 8.150 nan 0.000 0.443 21 I N -0.263 120.417 120.570 0.183 0.000 2.163 21 I HA -0.305 3.867 4.170 0.004 0.000 0.243 21 I C 2.995 179.220 176.117 0.181 0.000 1.085 21 I CA 1.189 62.579 61.300 0.150 0.000 1.347 21 I CB -0.372 37.692 38.000 0.106 0.000 1.044 21 I HN 0.364 nan 8.210 nan 0.000 0.408 22 A N 0.573 123.546 122.820 0.255 0.000 1.902 22 A HA -0.265 4.057 4.320 0.004 0.000 0.217 22 A C 2.276 180.110 177.584 0.418 0.000 1.181 22 A CA 1.344 53.586 52.037 0.342 0.000 0.623 22 A CB -1.175 18.048 19.000 0.372 0.000 0.818 22 A HN 0.742 nan 8.150 nan 0.000 0.443 23 W N 1.106 122.539 121.300 0.222 0.000 2.335 23 W HA -0.261 4.400 4.660 0.001 0.000 0.311 23 W C 1.987 178.415 176.519 -0.151 0.000 1.213 23 W CA 2.480 59.692 57.345 -0.221 0.000 1.274 23 W CB -0.137 29.227 29.460 -0.160 0.000 1.148 23 W HN 0.345 nan 8.180 nan 0.000 0.498 24 K N 0.712 121.111 120.400 -0.002 0.000 2.025 24 K HA -0.158 4.164 4.320 0.004 0.000 0.207 24 K C 2.215 178.721 176.600 -0.156 0.000 1.049 24 K CA 1.949 58.172 56.287 -0.107 0.000 0.933 24 K CB -1.062 31.458 32.500 0.034 0.000 0.714 24 K HN 0.260 nan 8.250 nan 0.000 0.438 25 L N -0.339 120.841 121.223 -0.071 0.000 2.046 25 L HA -0.059 4.283 4.340 0.004 0.000 0.208 25 L C 2.469 179.257 176.870 -0.137 0.000 1.077 25 L CA 1.441 56.236 54.840 -0.074 0.000 0.747 25 L CB -1.053 40.997 42.059 -0.015 0.000 0.896 25 L HN 0.450 nan 8.230 nan 0.000 0.432 26 G N 0.005 108.703 108.800 -0.170 0.000 2.440 26 G HA2 -0.272 3.690 3.960 0.004 0.000 0.218 26 G HA3 -0.272 3.690 3.960 0.004 0.000 0.218 26 G C 1.380 176.062 174.900 -0.364 0.000 1.154 26 G CA 0.728 45.681 45.100 -0.246 0.000 0.767 26 G HN 0.346 nan 8.290 nan 0.000 0.552 27 N N 0.073 118.461 118.700 -0.521 0.000 2.494 27 N HA 0.051 4.793 4.740 0.004 0.000 0.182 27 N C 1.934 177.275 175.510 -0.282 0.000 1.076 27 N CA 0.381 53.136 53.050 -0.492 0.000 0.908 27 N CB -0.030 38.050 38.487 -0.678 0.000 0.967 27 N HN 0.349 nan 8.380 nan 0.000 0.449 28 M N -0.719 118.751 119.600 -0.218 0.000 2.561 28 M HA 0.113 4.595 4.480 0.004 0.000 0.238 28 M C 1.001 177.224 176.300 -0.129 0.000 1.131 28 M CA 0.197 55.411 55.300 -0.143 0.000 1.046 28 M CB 0.520 33.056 32.600 -0.107 0.000 1.532 28 M HN 0.151 nan 8.290 nan 0.000 0.497 29 G N 0.275 108.983 108.800 -0.153 0.000 2.179 29 G HA2 -0.165 3.797 3.960 0.004 0.000 0.220 29 G HA3 -0.165 3.797 3.960 0.004 0.000 0.220 29 G C 0.144 174.962 174.900 -0.136 0.000 0.990 29 G CA -0.108 44.913 45.100 -0.132 0.000 0.646 29 G HN 0.652 nan 8.290 nan 0.000 0.517 30 A N 0.196 122.930 122.820 -0.143 0.000 2.371 30 A HA 0.610 4.932 4.320 0.004 0.000 0.257 30 A C 0.499 177.958 177.584 -0.208 0.000 1.089 30 A CA -0.259 51.683 52.037 -0.160 0.000 0.794 30 A CB 0.272 19.196 19.000 -0.127 0.000 1.029 30 A HN 0.343 nan 8.150 nan 0.000 0.488 31 N N 1.155 119.647 118.700 -0.346 0.000 2.497 31 N HA 0.231 4.973 4.740 0.004 0.000 0.268 31 N C -0.602 174.659 175.510 -0.416 0.000 1.171 31 N CA 0.185 52.869 53.050 -0.610 0.000 0.948 31 N CB 0.748 38.372 38.487 -1.439 0.000 1.069 31 N HN 0.390 nan 8.380 nan 0.000 0.460 32 I N 2.081 122.550 120.570 -0.169 0.000 2.404 32 I HA 0.255 4.427 4.170 0.004 0.000 0.293 32 I C -0.066 176.154 176.117 0.172 0.000 0.992 32 I CA -0.844 60.480 61.300 0.041 0.000 1.149 32 I CB 1.598 39.701 38.000 0.173 0.000 1.315 32 I HN 0.055 nan 8.210 nan 0.000 0.446 33 V N 7.084 127.089 119.914 0.152 0.000 2.294 33 V HA 0.361 4.483 4.120 0.004 0.000 0.272 33 V C 0.401 176.532 176.094 0.060 0.000 1.027 33 V CA -0.577 61.812 62.300 0.149 0.000 0.823 33 V CB 1.141 33.056 31.823 0.153 0.000 1.030 33 V HN 0.454 nan 8.190 nan 0.000 0.457 34 L N 4.542 125.772 121.223 0.011 0.000 2.436 34 L HA 0.471 4.813 4.340 0.004 0.000 0.265 34 L C 0.502 177.356 176.870 -0.027 0.000 1.168 34 L CA 0.164 54.974 54.840 -0.049 0.000 0.815 34 L CB 0.644 42.612 42.059 -0.152 0.000 1.109 34 L HN 0.694 nan 8.230 nan 0.000 0.462 35 N N 0.633 119.316 118.700 -0.028 0.000 2.260 35 N HA 0.697 5.439 4.740 0.004 0.000 0.293 35 N C -1.120 174.375 175.510 -0.024 0.000 1.058 35 N CA -0.214 52.825 53.050 -0.018 0.000 0.824 35 N CB 2.687 41.172 38.487 -0.004 0.000 1.551 35 N HN 0.726 nan 8.380 nan 0.000 0.475 36 G N 0.316 109.102 108.800 -0.022 0.000 2.451 36 G HA2 0.210 4.172 3.960 0.004 0.000 0.292 36 G HA3 0.210 4.172 3.960 0.004 0.000 0.292 36 G C -1.424 173.465 174.900 -0.018 0.000 1.427 36 G CA -0.581 44.506 45.100 -0.021 0.000 0.792 36 G HN 0.483 nan 8.290 nan 0.000 0.498 37 S N 0.470 116.161 115.700 -0.016 0.000 2.558 37 S HA 0.284 4.756 4.470 0.004 0.000 0.288 37 S C -0.384 174.207 174.600 -0.015 0.000 1.318 37 S CA -0.106 58.086 58.200 -0.014 0.000 1.056 37 S CB 1.020 64.213 63.200 -0.012 0.000 0.853 37 S HN 0.367 nan 8.310 nan 0.000 0.505 38 P HA -0.049 nan 4.420 nan 0.000 0.221 38 P C 0.763 178.055 177.300 -0.012 0.000 1.145 38 P CA 1.260 64.352 63.100 -0.013 0.000 0.795 38 P CB -0.164 31.529 31.700 -0.011 0.000 0.775 39 A N -0.559 122.254 122.820 -0.012 0.000 2.238 39 A HA 0.083 4.405 4.320 0.004 0.000 0.208 39 A C 1.363 178.940 177.584 -0.012 0.000 1.177 39 A CA 0.088 52.119 52.037 -0.011 0.000 0.804 39 A CB -0.856 18.138 19.000 -0.009 0.000 0.823 39 A HN 0.194 nan 8.150 nan 0.000 0.482 40 S N 0.136 115.828 115.700 -0.014 0.000 2.516 40 S HA 0.194 4.667 4.470 0.004 0.000 0.282 40 S C 1.340 175.931 174.600 -0.016 0.000 1.286 40 S CA 0.364 58.555 58.200 -0.016 0.000 1.066 40 S CB 0.434 63.622 63.200 -0.021 0.000 0.884 40 S HN 0.489 nan 8.310 nan 0.000 0.491 41 T N 3.519 118.064 114.554 -0.014 0.000 3.014 41 T HA -0.059 4.293 4.350 0.004 0.000 0.263 41 T C 1.994 176.685 174.700 -0.015 0.000 1.078 41 T CA 1.087 63.179 62.100 -0.012 0.000 1.135 41 T CB -0.186 68.676 68.868 -0.010 0.000 0.895 41 T HN 0.759 nan 8.240 nan 0.000 0.480 42 S N 1.448 117.137 115.700 -0.018 0.000 2.458 42 S HA 0.214 4.687 4.470 0.004 0.000 0.223 42 S C 1.955 176.536 174.600 -0.033 0.000 1.019 42 S CA -0.142 58.046 58.200 -0.021 0.000 0.937 42 S CB -0.621 62.567 63.200 -0.021 0.000 0.788 42 S HN 0.302 nan 8.310 nan 0.000 0.511 43 L N 1.802 123.002 121.223 -0.038 0.000 1.990 43 L HA -0.212 4.130 4.340 0.004 0.000 0.213 43 L C 2.004 178.839 176.870 -0.058 0.000 1.072 43 L CA 2.196 57.002 54.840 -0.055 0.000 0.755 43 L CB -0.614 41.417 42.059 -0.046 0.000 0.889 43 L HN 0.266 nan 8.230 nan 0.000 0.432 44 D N -0.319 120.059 120.400 -0.035 0.000 2.117 44 D HA -0.133 4.509 4.640 0.004 0.000 0.198 44 D C 2.159 178.450 176.300 -0.014 0.000 0.982 44 D CA 1.377 55.362 54.000 -0.024 0.000 0.828 44 D CB -0.126 40.666 40.800 -0.013 0.000 0.967 44 D HN 0.401 nan 8.370 nan 0.000 0.464 45 A N 0.390 123.204 122.820 -0.010 0.000 1.883 45 A HA -0.206 4.116 4.320 0.004 0.000 0.217 45 A C 2.359 179.953 177.584 0.016 0.000 1.186 45 A CA 2.340 54.380 52.037 0.005 0.000 0.624 45 A CB -1.070 17.931 19.000 0.002 0.000 0.822 45 A HN 0.234 nan 8.150 nan 0.000 0.444 46 T N 0.362 114.906 114.554 -0.017 0.000 2.684 46 T HA -0.080 4.273 4.350 0.004 0.000 0.267 46 T C 2.227 176.879 174.700 -0.081 0.000 1.036 46 T CA 1.824 63.900 62.100 -0.039 0.000 1.148 46 T CB -0.549 68.238 68.868 -0.136 0.000 0.863 46 T HN 0.635 nan 8.240 nan 0.000 0.436 47 A N 1.717 124.463 122.820 -0.124 0.000 1.908 47 A HA -0.159 4.163 4.320 0.004 0.000 0.218 47 A C 2.326 179.962 177.584 0.087 0.000 1.181 47 A CA 1.415 53.408 52.037 -0.073 0.000 0.627 47 A CB -0.426 18.541 19.000 -0.056 0.000 0.818 47 A HN 0.390 nan 8.150 nan 0.000 0.445 48 E N -0.065 120.182 120.200 0.079 0.000 2.072 48 E HA -0.190 4.162 4.350 0.004 0.000 0.191 48 E C 1.929 178.625 176.600 0.160 0.000 0.985 48 E CA 1.391 57.853 56.400 0.102 0.000 0.801 48 E CB -0.348 29.390 29.700 0.064 0.000 0.750 48 E HN 0.785 nan 8.360 nan 0.000 0.452 49 E N 0.037 120.352 120.200 0.193 0.000 2.058 49 E HA -0.177 4.175 4.350 0.004 0.000 0.194 49 E C 1.927 178.774 176.600 0.412 0.000 0.997 49 E CA 1.050 57.600 56.400 0.250 0.000 0.801 49 E CB -0.212 29.620 29.700 0.220 0.000 0.746 49 E HN 0.139 nan 8.360 nan 0.000 0.450 50 F N 0.916 120.987 119.950 0.202 0.000 2.102 50 F HA -0.208 4.320 4.527 0.002 0.000 0.298 50 F C 2.786 178.678 175.800 0.153 0.000 1.105 50 F CA 1.706 59.858 58.000 0.253 0.000 1.239 50 F CB -1.057 38.059 39.000 0.194 0.000 0.991 50 F HN 0.014 nan 8.300 nan 0.000 0.474 51 K N 0.244 120.830 120.400 0.309 0.000 2.057 51 K HA 0.020 4.342 4.320 0.004 0.000 0.207 51 K C 2.293 178.974 176.600 0.135 0.000 1.049 51 K CA 1.469 57.864 56.287 0.181 0.000 0.931 51 K CB -1.682 30.902 32.500 0.141 0.000 0.714 51 K HN 0.318 nan 8.250 nan 0.000 0.440 52 A N 0.749 123.656 122.820 0.144 0.000 2.019 52 A HA 0.299 4.621 4.320 0.004 0.000 0.219 52 A C 2.611 180.259 177.584 0.107 0.000 1.164 52 A CA 1.814 53.918 52.037 0.111 0.000 0.644 52 A CB -0.557 18.507 19.000 0.106 0.000 0.805 52 A HN 0.970 nan 8.150 nan 0.000 0.449 53 A N -1.979 120.927 122.820 0.143 0.000 2.238 53 A HA 0.417 4.739 4.320 0.004 0.000 0.208 53 A C 1.708 179.293 177.584 0.001 0.000 1.177 53 A CA 1.183 53.284 52.037 0.107 0.000 0.804 53 A CB -0.774 18.356 19.000 0.216 0.000 0.823 53 A HN 1.846 nan 8.150 nan 0.000 0.482 54 G N -1.015 107.798 108.800 0.022 0.000 2.141 54 G HA2 -0.188 3.774 3.960 0.004 0.000 0.231 54 G HA3 -0.188 3.774 3.960 0.004 0.000 0.231 54 G C 0.016 174.901 174.900 -0.025 0.000 0.984 54 G CA 0.086 45.183 45.100 -0.005 0.000 0.660 54 G HN 0.438 nan 8.290 nan 0.000 0.525 55 I N 1.100 121.664 120.570 -0.012 0.000 2.342 55 I HA 0.219 4.392 4.170 0.004 0.000 0.291 55 I C 0.437 176.607 176.117 0.087 0.000 1.010 55 I CA -0.942 60.354 61.300 -0.006 0.000 1.308 55 I CB 1.095 39.079 38.000 -0.027 0.000 1.400 55 I HN 0.055 nan 8.210 nan 0.000 0.488 56 N N 6.414 125.147 118.700 0.056 0.000 2.431 56 N HA 0.201 4.943 4.740 0.004 0.000 0.265 56 N C -1.206 174.423 175.510 0.198 0.000 1.184 56 N CA 0.161 53.285 53.050 0.123 0.000 0.943 56 N CB 0.982 39.520 38.487 0.085 0.000 1.080 56 N HN 0.410 nan 8.380 nan 0.000 0.477 57 V N 4.505 124.578 119.914 0.265 0.000 2.760 57 V HA 0.616 4.738 4.120 0.004 0.000 0.309 57 V C -1.071 175.160 176.094 0.228 0.000 1.077 57 V CA -0.670 61.791 62.300 0.268 0.000 0.910 57 V CB 1.912 33.862 31.823 0.212 0.000 1.008 57 V HN 0.326 nan 8.190 nan 0.000 0.424 58 V N 6.369 126.420 119.914 0.227 0.000 2.960 58 V HA 0.757 4.879 4.120 0.004 0.000 0.315 58 V C -0.870 175.250 176.094 0.044 0.000 1.087 58 V CA -0.297 62.048 62.300 0.074 0.000 0.982 58 V CB 2.537 34.326 31.823 -0.055 0.000 1.039 58 V HN 0.771 nan 8.190 nan 0.000 0.437 59 V N 4.279 124.192 119.914 -0.001 0.000 2.487 59 V HA 0.756 4.878 4.120 0.004 0.000 0.298 59 V C 0.135 176.218 176.094 -0.018 0.000 1.028 59 V CA -0.359 61.931 62.300 -0.016 0.000 0.860 59 V CB 1.509 33.313 31.823 -0.030 0.000 0.991 59 V HN 1.042 nan 8.190 nan 0.000 0.427 60 A N 5.407 128.219 122.820 -0.013 0.000 2.273 60 A HA 0.621 4.943 4.320 0.004 0.000 0.320 60 A C -0.063 177.511 177.584 -0.016 0.000 1.358 60 A CA -0.621 51.408 52.037 -0.014 0.000 0.910 60 A CB 0.246 19.242 19.000 -0.005 0.000 1.159 60 A HN 0.779 nan 8.150 nan 0.000 0.526 61 K N 1.750 122.139 120.400 -0.018 0.000 2.227 61 K HA 0.644 4.966 4.320 0.004 0.000 0.280 61 K C 0.297 176.889 176.600 -0.013 0.000 1.041 61 K CA 0.174 56.451 56.287 -0.017 0.000 0.905 61 K CB 1.593 34.083 32.500 -0.017 0.000 1.068 61 K HN 1.046 nan 8.250 nan 0.000 0.470 62 G N 0.282 109.074 108.800 -0.012 0.000 2.337 62 G HA2 0.263 4.225 3.960 0.004 0.000 0.298 62 G HA3 0.263 4.225 3.960 0.004 0.000 0.298 62 G C -1.980 172.916 174.900 -0.008 0.000 1.335 62 G CA -0.619 44.475 45.100 -0.009 0.000 0.875 62 G HN 0.597 nan 8.290 nan 0.000 0.579 63 D N -0.578 119.818 120.400 -0.006 0.000 2.349 63 D HA 0.676 5.318 4.640 0.004 0.000 0.232 63 D C 1.518 177.816 176.300 -0.003 0.000 1.071 63 D CA 0.126 54.124 54.000 -0.004 0.000 0.832 63 D CB 1.517 42.315 40.800 -0.004 0.000 1.086 63 D HN 1.696 nan 8.370 nan 0.000 0.504 64 V N -0.389 119.524 119.914 -0.001 0.000 3.592 64 V HA 0.003 4.125 4.120 0.004 0.000 0.272 64 V C 1.891 177.987 176.094 0.003 0.000 1.228 64 V CA 1.092 63.392 62.300 0.000 0.000 1.173 64 V CB -1.213 30.611 31.823 0.002 0.000 0.873 64 V HN 0.708 nan 8.190 nan 0.000 0.476 65 K N 1.228 121.630 120.400 0.003 0.000 2.426 65 K HA 0.054 4.377 4.320 0.004 0.000 0.193 65 K C 0.622 177.228 176.600 0.010 0.000 1.028 65 K CA 0.537 56.828 56.287 0.006 0.000 1.047 65 K CB -0.144 32.357 32.500 0.002 0.000 0.821 65 K HN 0.558 nan 8.250 nan 0.000 0.513 66 N N 1.336 120.040 118.700 0.006 0.000 2.392 66 N HA 0.209 4.951 4.740 0.004 0.000 0.283 66 N C -2.258 173.255 175.510 0.006 0.000 1.003 66 N CA -2.295 50.759 53.050 0.007 0.000 0.892 66 N CB 2.046 40.535 38.487 0.003 0.000 1.193 66 N HN -0.311 nan 8.380 nan 0.000 0.487 67 P HA -0.172 nan 4.420 nan 0.000 0.216 67 P C 1.030 178.330 177.300 -0.001 0.000 1.154 67 P CA 2.106 65.209 63.100 0.005 0.000 0.865 67 P CB 0.147 31.855 31.700 0.013 0.000 0.789 68 E N 0.055 120.255 120.200 -0.000 0.000 2.106 68 E HA -0.229 4.123 4.350 0.004 0.000 0.192 68 E C 1.712 178.308 176.600 -0.006 0.000 0.984 68 E CA 1.696 58.094 56.400 -0.003 0.000 0.806 68 E CB -1.609 28.090 29.700 -0.002 0.000 0.750 68 E HN 0.303 nan 8.360 nan 0.000 0.458 69 D N -0.019 120.378 120.400 -0.005 0.000 2.183 69 D HA -0.067 4.575 4.640 0.004 0.000 0.203 69 D C 2.119 178.414 176.300 -0.007 0.000 0.969 69 D CA 1.256 55.252 54.000 -0.006 0.000 0.842 69 D CB -0.054 40.743 40.800 -0.005 0.000 0.957 69 D HN 0.337 nan 8.370 nan 0.000 0.484 70 V N 1.530 121.439 119.914 -0.008 0.000 2.295 70 V HA -0.254 3.868 4.120 0.004 0.000 0.246 70 V C 2.827 178.913 176.094 -0.013 0.000 1.049 70 V CA 2.564 64.857 62.300 -0.011 0.000 1.024 70 V CB -1.104 30.708 31.823 -0.017 0.000 0.648 70 V HN 0.336 nan 8.190 nan 0.000 0.447 71 E N 0.699 120.891 120.200 -0.013 0.000 2.058 71 E HA -0.364 3.988 4.350 0.004 0.000 0.194 71 E C 1.860 178.453 176.600 -0.013 0.000 0.997 71 E CA 1.936 58.328 56.400 -0.013 0.000 0.801 71 E CB -1.150 28.543 29.700 -0.011 0.000 0.746 71 E HN 0.792 nan 8.360 nan 0.000 0.450 72 N N -0.516 118.176 118.700 -0.012 0.000 2.069 72 N HA -0.188 4.554 4.740 0.004 0.000 0.191 72 N C 2.015 177.516 175.510 -0.014 0.000 1.031 72 N CA 2.377 55.418 53.050 -0.014 0.000 0.852 72 N CB -0.254 38.225 38.487 -0.013 0.000 1.018 72 N HN 0.512 nan 8.380 nan 0.000 0.423 73 M N -0.153 119.441 119.600 -0.010 0.000 2.073 73 M HA -0.179 4.303 4.480 0.004 0.000 0.258 73 M C 1.680 177.979 176.300 -0.001 0.000 1.070 73 M CA 1.601 56.898 55.300 -0.005 0.000 1.103 73 M CB -0.181 32.419 32.600 -0.001 0.000 1.321 73 M HN 0.129 nan 8.290 nan 0.000 0.405 74 V N 0.723 120.634 119.914 -0.005 0.000 2.295 74 V HA -0.310 3.813 4.120 0.004 0.000 0.246 74 V C 2.396 178.485 176.094 -0.007 0.000 1.049 74 V CA 2.251 64.549 62.300 -0.004 0.000 1.024 74 V CB -0.887 30.929 31.823 -0.012 0.000 0.648 74 V HN 0.539 nan 8.190 nan 0.000 0.447 75 K N 0.052 120.443 120.400 -0.015 0.000 2.057 75 K HA -0.215 4.107 4.320 0.004 0.000 0.207 75 K C 2.337 178.915 176.600 -0.035 0.000 1.049 75 K CA 1.960 58.234 56.287 -0.022 0.000 0.931 75 K CB -0.321 32.165 32.500 -0.023 0.000 0.714 75 K HN 0.657 nan 8.250 nan 0.000 0.440 76 T N -1.259 113.273 114.554 -0.037 0.000 2.867 76 T HA -0.036 4.316 4.350 0.004 0.000 0.268 76 T C 1.898 176.548 174.700 -0.083 0.000 1.057 76 T CA 1.129 63.192 62.100 -0.062 0.000 1.136 76 T CB -0.204 68.633 68.868 -0.052 0.000 0.874 76 T HN 0.242 nan 8.240 nan 0.000 0.466 77 A N 2.201 125.009 122.820 -0.021 0.000 1.858 77 A HA 0.063 4.385 4.320 0.004 0.000 0.216 77 A C 2.580 180.172 177.584 0.013 0.000 1.190 77 A CA 1.906 53.969 52.037 0.043 0.000 0.617 77 A CB -0.716 18.340 19.000 0.093 0.000 0.827 77 A HN 0.481 nan 8.150 nan 0.000 0.443 78 M N -0.069 119.531 119.600 -0.001 0.000 2.099 78 M HA -0.115 4.367 4.480 0.004 0.000 0.262 78 M C 1.565 177.837 176.300 -0.045 0.000 1.067 78 M CA 1.456 56.755 55.300 -0.002 0.000 1.124 78 M CB -1.645 30.953 32.600 -0.003 0.000 1.353 78 M HN 0.346 nan 8.290 nan 0.000 0.410 79 D N 0.700 121.053 120.400 -0.078 0.000 2.133 79 D HA -0.112 4.530 4.640 0.004 0.000 0.195 79 D C 1.998 178.189 176.300 -0.181 0.000 0.997 79 D CA 1.832 55.770 54.000 -0.104 0.000 0.840 79 D CB -0.193 40.548 40.800 -0.098 0.000 0.947 79 D HN 0.354 nan 8.370 nan 0.000 0.452 80 A N -0.487 122.135 122.820 -0.330 0.000 1.872 80 A HA -0.048 4.274 4.320 0.004 0.000 0.214 80 A C 1.496 178.692 177.584 -0.645 0.000 1.187 80 A CA 1.075 52.701 52.037 -0.685 0.000 0.614 80 A CB -0.326 17.928 19.000 -1.242 0.000 0.826 80 A HN 0.215 nan 8.150 nan 0.000 0.442 81 F N -2.379 117.569 119.950 -0.003 0.000 2.831 81 F HA 0.404 4.933 4.527 0.003 0.000 0.334 81 F C 1.733 177.529 175.800 -0.005 0.000 1.071 81 F CA -0.081 57.917 58.000 -0.003 0.000 1.172 81 F CB -0.017 38.982 39.000 -0.002 0.000 1.054 81 F HN 0.357 nan 8.300 nan 0.000 0.572 82 G N 1.688 110.558 108.800 0.116 0.000 2.168 82 G HA2 -0.301 3.662 3.960 0.004 0.000 0.263 82 G HA3 -0.301 3.662 3.960 0.004 0.000 0.263 82 G C 0.303 175.243 174.900 0.067 0.000 0.977 82 G CA 0.464 45.604 45.100 0.067 0.000 0.659 82 G HN 0.615 nan 8.290 nan 0.000 0.533 83 R N -1.631 118.926 120.500 0.095 0.000 2.712 83 R HA 0.747 5.089 4.340 0.004 0.000 0.272 83 R C -1.520 174.820 176.300 0.066 0.000 1.032 83 R CA -1.265 54.871 56.100 0.060 0.000 0.874 83 R CB 0.880 31.205 30.300 0.042 0.000 1.256 83 R HN 0.337 nan 8.270 nan 0.000 0.468 84 I N 1.590 122.178 120.570 0.029 0.000 2.503 84 I HA 0.234 4.406 4.170 0.004 0.000 0.282 84 I C -0.344 175.770 176.117 -0.005 0.000 1.059 84 I CA -0.592 60.718 61.300 0.018 0.000 1.081 84 I CB 2.162 40.170 38.000 0.012 0.000 1.210 84 I HN 0.713 nan 8.210 nan 0.000 0.450 85 D N 5.593 125.986 120.400 -0.012 0.000 2.338 85 D HA 0.275 4.917 4.640 0.004 0.000 0.208 85 D C 0.371 176.661 176.300 -0.016 0.000 0.997 85 D CA 1.182 55.172 54.000 -0.017 0.000 0.880 85 D CB 1.350 42.135 40.800 -0.026 0.000 0.980 85 D HN 0.298 nan 8.370 nan 0.000 0.509 86 I N 1.309 121.868 120.570 -0.018 0.000 2.534 86 I HA 0.190 4.362 4.170 0.004 0.000 0.288 86 I C -1.373 174.742 176.117 -0.004 0.000 1.077 86 I CA -0.837 60.454 61.300 -0.015 0.000 1.051 86 I CB 2.990 40.976 38.000 -0.024 0.000 1.234 86 I HN -0.227 nan 8.210 nan 0.000 0.425 87 L N 8.231 129.454 121.223 -0.000 0.000 2.325 87 L HA 0.632 4.974 4.340 0.004 0.000 0.281 87 L C -1.053 175.830 176.870 0.022 0.000 1.004 87 L CA -0.437 54.410 54.840 0.011 0.000 0.823 87 L CB 1.663 43.725 42.059 0.005 0.000 1.236 87 L HN 0.321 nan 8.230 nan 0.000 0.415 88 V N 5.262 125.193 119.914 0.029 0.000 2.333 88 V HA 0.425 4.547 4.120 0.004 0.000 0.274 88 V C -0.099 176.021 176.094 0.044 0.000 1.028 88 V CA -0.687 61.636 62.300 0.038 0.000 0.851 88 V CB 0.977 32.824 31.823 0.041 0.000 1.000 88 V HN 0.699 nan 8.190 nan 0.000 0.456 89 N N 4.545 123.277 118.700 0.054 0.000 2.482 89 N HA 0.191 4.933 4.740 0.004 0.000 0.242 89 N C -0.481 175.059 175.510 0.050 0.000 1.100 89 N CA 0.034 53.118 53.050 0.056 0.000 0.946 89 N CB 0.760 39.297 38.487 0.083 0.000 1.227 89 N HN 0.728 nan 8.380 nan 0.000 0.508 90 N N 1.479 120.202 118.700 0.038 0.000 2.442 90 N HA 0.672 5.414 4.740 0.004 0.000 0.274 90 N C -1.359 174.164 175.510 0.022 0.000 1.002 90 N CA -0.445 52.624 53.050 0.033 0.000 0.910 90 N CB 1.142 39.651 38.487 0.036 0.000 1.244 90 N HN 0.511 nan 8.380 nan 0.000 0.492 108 D N 1.226 121.617 120.400 -0.014 0.000 2.104 108 D HA 0.003 4.645 4.640 0.004 0.000 0.194 108 D C 1.867 178.158 176.300 -0.017 0.000 0.994 108 D CA 2.777 56.767 54.000 -0.017 0.000 0.830 108 D CB -1.134 39.658 40.800 -0.014 0.000 0.959 108 D HN 0.646 nan 8.370 nan 0.000 0.452 109 D N 0.727 121.120 120.400 -0.013 0.000 2.144 109 D HA -0.051 4.591 4.640 0.004 0.000 0.199 109 D C 2.343 178.635 176.300 -0.014 0.000 0.984 109 D CA 1.970 55.962 54.000 -0.012 0.000 0.834 109 D CB -0.900 39.895 40.800 -0.010 0.000 0.955 109 D HN 0.236 nan 8.370 nan 0.000 0.465 110 V N 0.252 120.158 119.914 -0.014 0.000 2.270 110 V HA 0.046 4.168 4.120 0.004 0.000 0.245 110 V C 2.797 178.880 176.094 -0.019 0.000 1.043 110 V CA 1.989 64.281 62.300 -0.014 0.000 1.014 110 V CB -0.588 31.228 31.823 -0.012 0.000 0.645 110 V HN 0.463 nan 8.190 nan 0.000 0.447 111 L N 0.190 121.399 121.223 -0.024 0.000 2.141 111 L HA -0.113 4.229 4.340 0.004 0.000 0.209 111 L C 2.584 179.430 176.870 -0.040 0.000 1.094 111 L CA 1.380 56.200 54.840 -0.035 0.000 0.763 111 L CB -0.501 41.534 42.059 -0.040 0.000 0.908 111 L HN 0.523 nan 8.230 nan 0.000 0.437 112 N N -0.313 118.369 118.700 -0.031 0.000 2.171 112 N HA -0.139 4.603 4.740 0.004 0.000 0.184 112 N C 1.955 177.453 175.510 -0.019 0.000 1.021 112 N CA 1.981 55.016 53.050 -0.025 0.000 0.854 112 N CB -0.705 37.771 38.487 -0.018 0.000 0.994 112 N HN 0.420 nan 8.380 nan 0.000 0.426 113 T N -0.030 114.514 114.554 -0.017 0.000 2.639 113 T HA -0.155 4.198 4.350 0.004 0.000 0.261 113 T C 1.986 176.679 174.700 -0.012 0.000 1.053 113 T CA 2.472 64.565 62.100 -0.012 0.000 1.158 113 T CB -1.257 67.605 68.868 -0.011 0.000 0.863 113 T HN 0.384 nan 8.240 nan 0.000 0.413 114 N N 0.730 119.421 118.700 -0.015 0.000 2.081 114 N HA 0.163 4.906 4.740 0.004 0.000 0.191 114 N C 2.131 177.625 175.510 -0.026 0.000 1.053 114 N CA 1.706 54.748 53.050 -0.012 0.000 0.846 114 N CB -0.818 37.664 38.487 -0.009 0.000 1.032 114 N HN 0.364 nan 8.380 nan 0.000 0.431 115 L N 0.731 121.926 121.223 -0.048 0.000 2.044 115 L HA 0.106 4.448 4.340 0.004 0.000 0.205 115 L C 2.961 179.753 176.870 -0.131 0.000 1.075 115 L CA 2.744 57.524 54.840 -0.101 0.000 0.747 115 L CB -0.942 41.053 42.059 -0.107 0.000 0.903 115 L HN 0.573 nan 8.230 nan 0.000 0.435 116 K N -1.101 119.252 120.400 -0.078 0.000 2.097 116 K HA -0.080 4.242 4.320 0.004 0.000 0.205 116 K C 2.107 178.719 176.600 0.019 0.000 1.050 116 K CA 1.709 57.978 56.287 -0.030 0.000 0.938 116 K CB -1.465 31.023 32.500 -0.019 0.000 0.718 116 K HN 0.563 nan 8.250 nan 0.000 0.442 117 S N 0.653 116.352 115.700 -0.003 0.000 2.370 117 S HA -0.047 4.425 4.470 0.004 0.000 0.226 117 S C 2.562 177.164 174.600 0.003 0.000 1.033 117 S CA 1.156 59.358 58.200 0.004 0.000 1.011 117 S CB -0.431 62.770 63.200 0.002 0.000 0.852 117 S HN 0.797 nan 8.310 nan 0.000 0.457 118 A N 0.816 123.629 122.820 -0.012 0.000 1.902 118 A HA -0.117 4.205 4.320 0.004 0.000 0.217 118 A C 1.975 179.566 177.584 0.011 0.000 1.181 118 A CA 1.644 53.692 52.037 0.018 0.000 0.623 118 A CB -1.019 17.994 19.000 0.022 0.000 0.818 118 A HN 0.573 nan 8.150 nan 0.000 0.443 119 Y N 0.629 120.739 120.300 -0.317 0.000 2.128 119 Y HA -0.194 4.359 4.550 0.004 0.000 0.284 119 Y C 1.942 177.842 175.900 -0.001 0.000 1.154 119 Y CA 1.997 59.918 58.100 -0.298 0.000 1.149 119 Y CB -0.356 37.853 38.460 -0.419 0.000 0.976 119 Y HN 0.210 nan 8.280 nan 0.000 0.505 120 L N -1.333 119.798 121.223 -0.154 0.000 2.056 120 L HA -0.253 4.089 4.340 0.004 0.000 0.207 120 L C 2.612 179.400 176.870 -0.137 0.000 1.078 120 L CA 1.257 55.980 54.840 -0.195 0.000 0.749 120 L CB -0.886 41.152 42.059 -0.034 0.000 0.901 120 L HN 0.349 nan 8.230 nan 0.000 0.433 121 C N -0.671 118.594 119.300 -0.059 0.000 2.446 121 C HA -0.136 4.326 4.460 0.004 0.000 0.277 121 C C 2.961 177.933 174.990 -0.031 0.000 1.275 121 C CA 1.284 60.284 59.018 -0.030 0.000 1.727 121 C CB -0.786 26.956 27.740 0.003 0.000 2.010 121 C HN 0.524 nan 8.230 nan 0.000 0.486 122 T N 1.213 115.773 114.554 0.010 0.000 2.652 122 T HA -0.154 4.199 4.350 0.004 0.000 0.267 122 T C 2.380 177.045 174.700 -0.057 0.000 1.039 122 T CA 2.501 64.619 62.100 0.029 0.000 1.153 122 T CB -0.532 68.474 68.868 0.229 0.000 0.863 122 T HN 0.745 nan 8.240 nan 0.000 0.428 123 K N 1.392 121.723 120.400 -0.115 0.000 2.044 123 K HA 0.060 4.382 4.320 0.004 0.000 0.210 123 K C 2.533 179.070 176.600 -0.105 0.000 1.049 123 K CA 1.939 58.138 56.287 -0.147 0.000 0.927 123 K CB -1.443 30.855 32.500 -0.338 0.000 0.713 123 K HN 0.493 nan 8.250 nan 0.000 0.443 124 A N 0.270 123.029 122.820 -0.101 0.000 1.873 124 A HA 0.072 4.394 4.320 0.004 0.000 0.215 124 A C 2.599 180.143 177.584 -0.067 0.000 1.186 124 A CA 1.755 53.750 52.037 -0.069 0.000 0.616 124 A CB -0.353 18.614 19.000 -0.055 0.000 0.823 124 A HN 0.345 nan 8.150 nan 0.000 0.442 125 V N 1.078 120.947 119.914 -0.074 0.000 2.548 125 V HA -0.190 3.932 4.120 0.004 0.000 0.249 125 V C 2.920 178.938 176.094 -0.127 0.000 1.055 125 V CA 2.081 64.335 62.300 -0.077 0.000 1.065 125 V CB -0.727 31.061 31.823 -0.059 0.000 0.681 125 V HN 0.813 nan 8.190 nan 0.000 0.462 126 S N 1.150 116.735 115.700 -0.191 0.000 2.419 126 S HA -0.240 4.232 4.470 0.004 0.000 0.235 126 S C 2.150 176.615 174.600 -0.226 0.000 1.019 126 S CA 1.757 59.751 58.200 -0.343 0.000 0.982 126 S CB -0.557 62.298 63.200 -0.574 0.000 0.789 126 S HN 0.621 nan 8.310 nan 0.000 0.490 127 K N 1.526 121.855 120.400 -0.118 0.000 2.057 127 K HA 0.166 4.488 4.320 0.004 0.000 0.207 127 K C 2.009 178.577 176.600 -0.054 0.000 1.049 127 K CA 1.600 57.852 56.287 -0.059 0.000 0.931 127 K CB -1.209 31.272 32.500 -0.033 0.000 0.714 127 K HN 0.649 nan 8.250 nan 0.000 0.440 128 I N 0.154 120.688 120.570 -0.060 0.000 2.286 128 I HA -0.152 4.020 4.170 0.004 0.000 0.245 128 I C 2.809 178.894 176.117 -0.054 0.000 1.104 128 I CA 1.218 62.492 61.300 -0.044 0.000 1.397 128 I CB -0.125 37.856 38.000 -0.032 0.000 1.072 128 I HN 0.266 nan 8.210 nan 0.000 0.417 129 M N -0.021 119.526 119.600 -0.089 0.000 2.229 129 M HA -0.183 4.299 4.480 0.004 0.000 0.264 129 M C 2.267 178.516 176.300 -0.085 0.000 1.063 129 M CA 1.695 56.938 55.300 -0.096 0.000 1.114 129 M CB -0.288 32.224 32.600 -0.145 0.000 1.387 129 M HN 0.241 nan 8.290 nan 0.000 0.420 130 L N -0.119 121.049 121.223 -0.091 0.000 2.083 130 L HA -0.217 4.125 4.340 0.004 0.000 0.209 130 L C 2.402 179.264 176.870 -0.014 0.000 1.083 130 L CA 1.330 56.148 54.840 -0.037 0.000 0.752 130 L CB -0.480 41.578 42.059 -0.003 0.000 0.899 130 L HN 0.263 nan 8.230 nan 0.000 0.433 131 K N -0.387 120.002 120.400 -0.018 0.000 2.103 131 K HA -0.157 4.165 4.320 0.004 0.000 0.204 131 K C 2.100 178.694 176.600 -0.008 0.000 1.052 131 K CA 1.087 57.369 56.287 -0.009 0.000 0.945 131 K CB -0.042 32.453 32.500 -0.008 0.000 0.722 131 K HN 0.374 nan 8.250 nan 0.000 0.443 132 Q N 0.730 120.521 119.800 -0.015 0.000 2.291 132 Q HA -0.045 4.297 4.340 0.004 0.000 0.205 132 Q C -0.125 175.870 176.000 -0.010 0.000 0.970 132 Q CA 0.602 56.399 55.803 -0.011 0.000 0.876 132 Q CB 0.067 28.797 28.738 -0.014 0.000 0.935 132 Q HN 0.128 nan 8.270 nan 0.000 0.455 133 K N 0.768 121.159 120.400 -0.014 0.000 3.035 133 K HA -0.181 4.141 4.320 0.004 0.000 0.262 133 K C -0.898 175.691 176.600 -0.017 0.000 1.024 133 K CA 0.706 56.985 56.287 -0.014 0.000 0.748 133 K CB -1.861 30.635 32.500 -0.006 0.000 1.247 133 K HN 0.396 nan 8.250 nan 0.000 0.482 134 S N -1.762 113.927 115.700 -0.019 0.000 2.537 134 S HA 0.797 5.269 4.470 0.004 0.000 0.271 134 S C -0.375 174.222 174.600 -0.005 0.000 1.148 134 S CA -0.263 57.936 58.200 -0.001 0.000 0.868 134 S CB 2.744 65.953 63.200 0.015 0.000 1.115 134 S HN 0.666 nan 8.310 nan 0.000 0.461 135 G N 1.522 110.342 108.800 0.033 0.000 2.386 135 G HA2 0.433 4.396 3.960 0.004 0.000 0.302 135 G HA3 0.433 4.396 3.960 0.004 0.000 0.302 135 G C -2.323 172.631 174.900 0.090 0.000 1.629 135 G CA -0.989 44.125 45.100 0.023 0.000 0.917 135 G HN 0.630 nan 8.290 nan 0.000 0.676 136 K N 1.184 121.618 120.400 0.056 0.000 2.413 136 K HA 0.543 4.866 4.320 0.004 0.000 0.257 136 K C -0.769 175.844 176.600 0.022 0.000 0.946 136 K CA -0.692 55.635 56.287 0.066 0.000 0.823 136 K CB 2.554 35.051 32.500 -0.004 0.000 1.109 136 K HN 0.422 nan 8.250 nan 0.000 0.427 137 I N 4.488 125.077 120.570 0.031 0.000 2.362 137 I HA 0.405 4.578 4.170 0.004 0.000 0.289 137 I C -0.294 175.844 176.117 0.036 0.000 0.994 137 I CA -0.723 60.590 61.300 0.022 0.000 1.158 137 I CB 1.124 39.129 38.000 0.007 0.000 1.315 137 I HN 0.375 nan 8.210 nan 0.000 0.451 138 I N 6.236 126.828 120.570 0.037 0.000 2.439 138 I HA 0.323 4.495 4.170 0.004 0.000 0.285 138 I C -0.697 175.457 176.117 0.061 0.000 1.021 138 I CA -0.588 60.737 61.300 0.041 0.000 1.091 138 I CB 1.231 39.246 38.000 0.024 0.000 1.242 138 I HN 0.477 nan 8.210 nan 0.000 0.439 139 N N 7.181 125.928 118.700 0.078 0.000 2.426 139 N HA 0.456 5.198 4.740 0.004 0.000 0.275 139 N C -0.711 174.845 175.510 0.077 0.000 1.019 139 N CA -0.447 52.661 53.050 0.097 0.000 0.941 139 N CB 2.052 40.625 38.487 0.144 0.000 1.123 139 N HN 0.354 nan 8.380 nan 0.000 0.486 140 I N 1.634 122.243 120.570 0.065 0.000 2.321 140 I HA 0.175 4.347 4.170 0.004 0.000 0.291 140 I C 1.199 177.344 176.117 0.046 0.000 0.998 140 I CA -0.670 60.661 61.300 0.052 0.000 1.227 140 I CB 0.459 38.485 38.000 0.044 0.000 1.368 140 I HN 0.384 nan 8.210 nan 0.000 0.466 141 T N 2.625 117.204 114.554 0.042 0.000 2.899 141 T HA 0.385 4.737 4.350 0.004 0.000 0.295 141 T C 0.640 175.351 174.700 0.018 0.000 1.033 141 T CA -0.536 61.584 62.100 0.033 0.000 1.084 141 T CB 0.968 69.856 68.868 0.033 0.000 0.979 141 T HN 0.508 nan 8.240 nan 0.000 0.532 153 A N 1.687 124.511 122.820 0.007 0.000 1.933 153 A HA 0.038 4.360 4.320 0.004 0.000 0.218 153 A C 2.204 179.789 177.584 0.002 0.000 1.175 153 A CA 2.887 54.928 52.037 0.005 0.000 0.628 153 A CB -1.401 17.602 19.000 0.004 0.000 0.814 153 A HN 1.488 nan 8.150 nan 0.000 0.444 154 N N -1.578 117.122 118.700 0.000 0.000 2.069 154 N HA -0.214 4.528 4.740 0.004 0.000 0.191 154 N C 2.225 177.734 175.510 -0.003 0.000 1.031 154 N CA 2.975 56.023 53.050 -0.003 0.000 0.852 154 N CB -1.434 37.050 38.487 -0.005 0.000 1.018 154 N HN 0.999 nan 8.380 nan 0.000 0.423 155 Y N -0.627 119.672 120.300 -0.001 0.000 2.200 155 Y HA 0.357 4.909 4.550 0.004 0.000 0.290 155 Y C 3.221 179.123 175.900 0.003 0.000 1.137 155 Y CA 1.933 60.032 58.100 -0.001 0.000 1.163 155 Y CB -1.223 37.235 38.460 -0.003 0.000 0.988 155 Y HN 0.725 nan 8.280 nan 0.000 0.518 156 A N 0.636 123.460 122.820 0.006 0.000 1.877 156 A HA 0.060 4.382 4.320 0.004 0.000 0.216 156 A C 2.684 180.274 177.584 0.010 0.000 1.186 156 A CA 2.429 54.472 52.037 0.010 0.000 0.620 156 A CB -1.309 17.698 19.000 0.011 0.000 0.822 156 A HN 1.341 nan 8.150 nan 0.000 0.443 157 A N -0.640 122.184 122.820 0.006 0.000 1.902 157 A HA -0.045 4.278 4.320 0.004 0.000 0.217 157 A C 2.444 180.030 177.584 0.004 0.000 1.181 157 A CA 2.045 54.085 52.037 0.005 0.000 0.623 157 A CB -0.807 18.192 19.000 -0.001 0.000 0.818 157 A HN 0.462 nan 8.150 nan 0.000 0.443 158 S N -0.443 115.257 115.700 -0.000 0.000 2.355 158 S HA -0.154 4.318 4.470 0.004 0.000 0.222 158 S C 2.010 176.616 174.600 0.010 0.000 1.031 158 S CA 1.564 59.762 58.200 -0.003 0.000 0.993 158 S CB -0.257 62.938 63.200 -0.008 0.000 0.859 158 S HN 0.681 nan 8.310 nan 0.000 0.453 159 K N 1.463 121.872 120.400 0.015 0.000 2.032 159 K HA -0.089 4.233 4.320 0.004 0.000 0.209 159 K C 2.232 178.853 176.600 0.036 0.000 1.048 159 K CA 1.311 57.613 56.287 0.025 0.000 0.927 159 K CB -0.381 32.131 32.500 0.020 0.000 0.712 159 K HN 0.295 nan 8.250 nan 0.000 0.441 160 A N 0.639 123.478 122.820 0.031 0.000 1.930 160 A HA -0.043 4.279 4.320 0.004 0.000 0.217 160 A C 2.337 179.950 177.584 0.050 0.000 1.175 160 A CA 1.773 53.832 52.037 0.037 0.000 0.627 160 A CB -1.112 17.905 19.000 0.028 0.000 0.815 160 A HN 0.574 nan 8.150 nan 0.000 0.443 161 G N -0.059 108.766 108.800 0.042 0.000 2.446 161 G HA2 -0.187 3.775 3.960 0.004 0.000 0.217 161 G HA3 -0.187 3.775 3.960 0.004 0.000 0.217 161 G C 1.488 176.449 174.900 0.101 0.000 1.168 161 G CA 1.236 46.367 45.100 0.052 0.000 0.771 161 G HN 0.491 nan 8.290 nan 0.000 0.551 162 L N 0.639 121.916 121.223 0.090 0.000 2.083 162 L HA 0.100 4.442 4.340 0.004 0.000 0.209 162 L C 2.654 179.640 176.870 0.194 0.000 1.083 162 L CA 1.235 56.165 54.840 0.150 0.000 0.752 162 L CB -0.270 41.849 42.059 0.099 0.000 0.899 162 L HN 0.279 nan 8.230 nan 0.000 0.433 163 I N -0.858 119.787 120.570 0.124 0.000 2.202 163 I HA -0.201 3.971 4.170 0.004 0.000 0.242 163 I C 2.449 178.627 176.117 0.102 0.000 1.091 163 I CA 1.289 62.649 61.300 0.101 0.000 1.368 163 I CB -1.047 36.994 38.000 0.067 0.000 1.058 163 I HN 0.394 nan 8.210 nan 0.000 0.410 164 G N 0.535 109.399 108.800 0.108 0.000 2.418 164 G HA2 -0.306 3.656 3.960 0.004 0.000 0.217 164 G HA3 -0.306 3.656 3.960 0.004 0.000 0.217 164 G C 1.601 176.582 174.900 0.135 0.000 1.158 164 G CA 0.442 45.601 45.100 0.098 0.000 0.771 164 G HN 0.304 nan 8.290 nan 0.000 0.545 165 F N 2.300 122.275 119.950 0.042 0.000 2.069 165 F HA -0.113 4.416 4.527 0.003 0.000 0.298 165 F C 2.860 178.706 175.800 0.076 0.000 1.113 165 F CA 2.142 60.181 58.000 0.065 0.000 1.214 165 F CB -0.751 38.297 39.000 0.080 0.000 0.978 165 F HN 0.120 nan 8.300 nan 0.000 0.474 166 T N 0.767 115.349 114.554 0.048 0.000 2.624 166 T HA -0.285 4.067 4.350 0.004 0.000 0.268 166 T C 1.957 176.612 174.700 -0.075 0.000 1.041 166 T CA 2.261 64.339 62.100 -0.037 0.000 1.159 166 T CB -0.345 68.561 68.868 0.064 0.000 0.863 166 T HN 0.278 nan 8.240 nan 0.000 0.434 167 K N 0.561 120.944 120.400 -0.029 0.000 2.097 167 K HA 0.019 4.341 4.320 0.004 0.000 0.205 167 K C 2.804 179.367 176.600 -0.062 0.000 1.050 167 K CA 1.031 57.301 56.287 -0.029 0.000 0.938 167 K CB -0.232 32.267 32.500 -0.003 0.000 0.718 167 K HN 0.149 nan 8.250 nan 0.000 0.442 168 S N 0.975 116.624 115.700 -0.084 0.000 2.348 168 S HA -0.106 4.366 4.470 0.004 0.000 0.221 168 S C 1.922 176.425 174.600 -0.162 0.000 1.033 168 S CA 0.901 59.037 58.200 -0.106 0.000 1.010 168 S CB -0.096 63.059 63.200 -0.073 0.000 0.891 168 S HN 0.110 nan 8.310 nan 0.000 0.442 169 I N 2.141 122.561 120.570 -0.252 0.000 2.208 169 I HA -0.152 4.020 4.170 0.004 0.000 0.245 169 I C 2.761 178.880 176.117 0.004 0.000 1.097 169 I CA 1.419 62.630 61.300 -0.149 0.000 1.363 169 I CB -1.901 35.921 38.000 -0.297 0.000 1.051 169 I HN 0.350 nan 8.210 nan 0.000 0.413 170 A N 0.727 123.523 122.820 -0.040 0.000 1.858 170 A HA -0.268 4.054 4.320 0.004 0.000 0.216 170 A C 2.478 180.036 177.584 -0.043 0.000 1.190 170 A CA 2.064 54.096 52.037 -0.008 0.000 0.617 170 A CB -0.644 18.348 19.000 -0.014 0.000 0.827 170 A HN 0.385 nan 8.150 nan 0.000 0.443 171 K N -0.303 120.051 120.400 -0.077 0.000 2.063 171 K HA -0.234 4.088 4.320 0.004 0.000 0.208 171 K C 2.112 178.624 176.600 -0.147 0.000 1.048 171 K CA 1.855 58.084 56.287 -0.097 0.000 0.928 171 K CB -0.187 32.260 32.500 -0.089 0.000 0.713 171 K HN 0.650 nan 8.250 nan 0.000 0.442 172 E N -0.742 119.318 120.200 -0.233 0.000 2.106 172 E HA -0.156 4.196 4.350 0.004 0.000 0.192 172 E C 1.049 177.326 176.600 -0.537 0.000 0.984 172 E CA 1.141 57.270 56.400 -0.451 0.000 0.806 172 E CB 0.029 29.314 29.700 -0.690 0.000 0.750 172 E HN 0.386 nan 8.360 nan 0.000 0.458 173 F N -0.617 119.280 119.950 -0.089 0.000 2.678 173 F HA 0.371 4.901 4.527 0.004 0.000 0.305 173 F C 1.841 177.568 175.800 -0.122 0.000 1.090 173 F CA 0.022 57.966 58.000 -0.093 0.000 1.272 173 F CB 0.475 39.421 39.000 -0.090 0.000 1.060 173 F HN 0.068 nan 8.300 nan 0.000 0.576 174 A N 0.725 123.536 122.820 -0.016 0.000 1.908 174 A HA -0.177 4.145 4.320 0.004 0.000 0.218 174 A C 2.446 179.981 177.584 -0.081 0.000 1.181 174 A CA 1.939 53.924 52.037 -0.088 0.000 0.627 174 A CB -1.032 17.910 19.000 -0.096 0.000 0.818 174 A HN 0.315 nan 8.150 nan 0.000 0.445 175 A N -0.684 122.104 122.820 -0.052 0.000 2.070 175 A HA -0.103 4.219 4.320 0.004 0.000 0.220 175 A C 1.832 179.402 177.584 -0.023 0.000 1.159 175 A CA 1.905 53.919 52.037 -0.038 0.000 0.656 175 A CB -0.273 18.706 19.000 -0.036 0.000 0.800 175 A HN 0.489 nan 8.150 nan 0.000 0.453 176 K N -1.466 118.932 120.400 -0.002 0.000 2.387 176 K HA 0.357 4.679 4.320 0.004 0.000 0.198 176 K C 0.994 177.574 176.600 -0.033 0.000 1.022 176 K CA 0.615 56.909 56.287 0.011 0.000 1.128 176 K CB 0.278 32.825 32.500 0.078 0.000 0.853 176 K HN 0.571 nan 8.250 nan 0.000 0.523 177 G N 1.075 109.817 108.800 -0.096 0.000 2.179 177 G HA2 -0.277 3.685 3.960 0.004 0.000 0.260 177 G HA3 -0.277 3.685 3.960 0.004 0.000 0.260 177 G C 0.055 174.786 174.900 -0.282 0.000 0.977 177 G CA -0.139 44.851 45.100 -0.184 0.000 0.641 177 G HN 0.264 nan 8.290 nan 0.000 0.533 178 I N 0.837 121.295 120.570 -0.186 0.000 2.395 178 I HA 0.448 4.620 4.170 0.004 0.000 0.289 178 I C 0.383 176.391 176.117 -0.181 0.000 1.023 178 I CA -0.984 60.231 61.300 -0.142 0.000 1.350 178 I CB 0.593 38.528 38.000 -0.107 0.000 1.409 178 I HN 0.061 nan 8.210 nan 0.000 0.507 179 Y N 4.704 124.992 120.300 -0.021 0.000 2.352 179 Y HA 0.456 5.008 4.550 0.003 0.000 0.326 179 Y C 0.174 176.057 175.900 -0.028 0.000 1.166 179 Y CA -0.310 57.775 58.100 -0.025 0.000 1.182 179 Y CB 1.663 40.097 38.460 -0.044 0.000 1.216 179 Y HN 0.489 nan 8.280 nan 0.000 0.474 180 C N 4.945 124.331 119.300 0.143 0.000 2.516 180 C HA 0.559 5.021 4.460 0.004 0.000 0.338 180 C C -1.199 173.828 174.990 0.062 0.000 1.132 180 C CA -0.592 58.469 59.018 0.072 0.000 1.310 180 C CB -0.613 27.140 27.740 0.021 0.000 1.898 180 C HN 0.923 nan 8.230 nan 0.000 0.452 181 N N 2.376 121.107 118.700 0.051 0.000 2.571 181 N HA 0.824 5.566 4.740 0.004 0.000 0.273 181 N C -1.055 174.487 175.510 0.053 0.000 1.340 181 N CA -0.373 52.705 53.050 0.045 0.000 0.789 181 N CB 2.252 40.757 38.487 0.030 0.000 1.514 181 N HN 0.845 nan 8.380 nan 0.000 0.499 182 A N 0.248 123.103 122.820 0.058 0.000 2.413 182 A HA 0.729 5.051 4.320 0.004 0.000 0.307 182 A C -0.984 176.638 177.584 0.063 0.000 1.087 182 A CA -0.533 51.544 52.037 0.065 0.000 0.750 182 A CB 1.232 20.275 19.000 0.072 0.000 1.296 182 A HN 0.292 nan 8.150 nan 0.000 0.423 183 V N 0.905 120.856 119.914 0.062 0.000 2.448 183 V HA 0.659 4.781 4.120 0.004 0.000 0.295 183 V C 0.244 176.367 176.094 0.049 0.000 1.025 183 V CA -0.167 62.168 62.300 0.059 0.000 0.859 183 V CB 1.438 33.298 31.823 0.061 0.000 0.988 183 V HN 1.255 nan 8.190 nan 0.000 0.431 184 A N 7.344 130.190 122.820 0.044 0.000 2.399 184 A HA 0.811 5.134 4.320 0.004 0.000 0.327 184 A C -2.770 174.831 177.584 0.028 0.000 1.367 184 A CA -1.616 50.442 52.037 0.035 0.000 0.842 184 A CB 0.513 19.534 19.000 0.035 0.000 1.142 184 A HN 0.597 nan 8.150 nan 0.000 0.495 185 P HA 0.322 nan 4.420 nan 0.000 0.275 185 P C 0.881 178.184 177.300 0.004 0.000 1.227 185 P CA 0.182 63.291 63.100 0.015 0.000 0.781 185 P CB 1.417 33.121 31.700 0.008 0.000 0.906 186 G N 2.524 111.330 108.800 0.009 0.000 2.873 186 G HA2 0.270 4.232 3.960 0.004 0.000 0.170 186 G HA3 0.270 4.232 3.960 0.004 0.000 0.170 186 G C -0.184 174.694 174.900 -0.037 0.000 1.608 186 G CA -0.735 44.366 45.100 0.001 0.000 1.084 186 G HN 0.465 nan 8.290 nan 0.000 0.563 187 I N 1.619 122.164 120.570 -0.042 0.000 2.436 187 I HA 0.169 4.342 4.170 0.004 0.000 0.289 187 I C -0.523 175.519 176.117 -0.125 0.000 1.083 187 I CA -0.098 61.100 61.300 -0.170 0.000 1.372 187 I CB 0.547 38.384 38.000 -0.272 0.000 1.408 187 I HN -0.014 nan 8.210 nan 0.000 0.516 188 I N 6.181 126.646 120.570 -0.176 0.000 2.493 188 I HA 0.230 4.402 4.170 0.004 0.000 0.298 188 I C 0.401 176.433 176.117 -0.142 0.000 0.998 188 I CA -1.037 60.212 61.300 -0.086 0.000 1.137 188 I CB 1.525 39.497 38.000 -0.046 0.000 1.310 188 I HN 0.589 nan 8.210 nan 0.000 0.445 189 K N 4.643 125.031 120.400 -0.019 0.000 2.453 189 K HA 0.108 4.430 4.320 0.004 0.000 0.280 189 K C -0.077 176.500 176.600 -0.038 0.000 1.045 189 K CA 0.373 56.662 56.287 0.004 0.000 1.059 189 K CB 0.270 32.822 32.500 0.088 0.000 0.901 189 K HN 0.921 nan 8.250 nan 0.000 0.475 190 T N -0.135 114.379 114.554 -0.068 0.000 2.742 190 T HA 0.188 4.540 4.350 0.004 0.000 0.282 190 T C 0.804 175.485 174.700 -0.032 0.000 1.025 190 T CA -0.598 61.469 62.100 -0.055 0.000 1.020 190 T CB 1.045 69.863 68.868 -0.083 0.000 1.317 190 T HN 0.574 nan 8.240 nan 0.000 0.538 191 D N 0.319 120.702 120.400 -0.027 0.000 2.178 191 D HA -0.157 4.485 4.640 0.004 0.000 0.202 191 D C 2.477 178.767 176.300 -0.017 0.000 0.974 191 D CA 1.700 55.690 54.000 -0.016 0.000 0.841 191 D CB -0.899 39.892 40.800 -0.015 0.000 0.953 191 D HN 0.664 nan 8.370 nan 0.000 0.478 192 M N 1.498 121.077 119.600 -0.035 0.000 2.099 192 M HA -0.101 4.381 4.480 0.004 0.000 0.262 192 M C 2.768 179.045 176.300 -0.038 0.000 1.067 192 M CA 2.770 58.048 55.300 -0.038 0.000 1.124 192 M CB -2.073 30.493 32.600 -0.057 0.000 1.353 192 M HN 0.373 nan 8.290 nan 0.000 0.410 193 T N -2.218 112.289 114.554 -0.077 0.000 2.867 193 T HA -0.170 4.182 4.350 0.004 0.000 0.268 193 T C 1.504 176.242 174.700 0.063 0.000 1.057 193 T CA 1.638 63.694 62.100 -0.073 0.000 1.136 193 T CB -0.842 67.855 68.868 -0.286 0.000 0.874 193 T HN 0.599 nan 8.240 nan 0.000 0.466 194 D N 1.595 122.024 120.400 0.048 0.000 2.178 194 D HA 0.026 4.668 4.640 0.004 0.000 0.202 194 D C 2.045 178.380 176.300 0.059 0.000 0.974 194 D CA 1.437 55.477 54.000 0.067 0.000 0.841 194 D CB -0.276 40.548 40.800 0.041 0.000 0.953 194 D HN 0.597 nan 8.370 nan 0.000 0.478 195 V N 0.491 120.430 119.914 0.042 0.000 3.596 195 V HA 0.183 4.305 4.120 0.004 0.000 0.289 195 V C 1.009 177.133 176.094 0.049 0.000 1.336 195 V CA 0.036 62.359 62.300 0.038 0.000 1.137 195 V CB -0.605 31.231 31.823 0.022 0.000 0.966 195 V HN -0.043 nan 8.190 nan 0.000 0.428 196 L N 1.696 122.961 121.223 0.071 0.000 2.490 196 L HA 0.240 4.582 4.340 0.004 0.000 0.274 196 L C -1.674 175.250 176.870 0.089 0.000 1.201 196 L CA -1.397 53.500 54.840 0.095 0.000 0.869 196 L CB 0.585 42.736 42.059 0.153 0.000 1.123 196 L HN 0.252 nan 8.230 nan 0.000 0.484 197 P HA 0.036 nan 4.420 nan 0.000 0.265 197 P C 0.484 177.824 177.300 0.067 0.000 1.193 197 P CA 0.405 63.540 63.100 0.058 0.000 0.765 197 P CB 0.449 32.176 31.700 0.046 0.000 0.823 198 D N 2.194 122.623 120.400 0.049 0.000 2.190 198 D HA -0.221 4.421 4.640 0.004 0.000 0.200 198 D C 1.944 178.266 176.300 0.037 0.000 0.992 198 D CA 2.297 56.323 54.000 0.044 0.000 0.854 198 D CB -0.756 40.060 40.800 0.026 0.000 0.936 198 D HN 0.485 nan 8.370 nan 0.000 0.462 199 K N -0.248 120.168 120.400 0.027 0.000 2.062 199 K HA 0.440 4.762 4.320 0.004 0.000 0.205 199 K C 2.768 179.370 176.600 0.003 0.000 1.051 199 K CA 1.559 57.851 56.287 0.009 0.000 0.941 199 K CB -1.379 31.121 32.500 -0.000 0.000 0.719 199 K HN 1.047 nan 8.250 nan 0.000 0.440 200 V N 0.992 120.919 119.914 0.023 0.000 2.548 200 V HA -0.032 4.090 4.120 0.004 0.000 0.249 200 V C 2.714 178.875 176.094 0.111 0.000 1.055 200 V CA 3.049 65.356 62.300 0.011 0.000 1.065 200 V CB -1.370 30.488 31.823 0.058 0.000 0.681 200 V HN 0.593 nan 8.190 nan 0.000 0.462 201 K N 0.263 120.776 120.400 0.188 0.000 2.057 201 K HA -0.047 4.275 4.320 0.004 0.000 0.206 201 K C 2.232 178.938 176.600 0.176 0.000 1.050 201 K CA 2.264 58.729 56.287 0.297 0.000 0.935 201 K CB -1.349 31.286 32.500 0.226 0.000 0.715 201 K HN 0.937 nan 8.250 nan 0.000 0.439 202 E N -0.286 119.953 120.200 0.065 0.000 2.204 202 E HA 0.091 4.444 4.350 0.004 0.000 0.194 202 E C 2.444 179.047 176.600 0.005 0.000 0.989 202 E CA 2.353 58.761 56.400 0.012 0.000 0.824 202 E CB -1.163 28.534 29.700 -0.005 0.000 0.756 202 E HN 0.828 nan 8.360 nan 0.000 0.477 203 M N -0.589 118.996 119.600 -0.025 0.000 2.175 203 M HA 0.119 4.601 4.480 0.004 0.000 0.264 203 M C 2.453 178.711 176.300 -0.069 0.000 1.063 203 M CA 1.772 57.013 55.300 -0.099 0.000 1.119 203 M CB -1.193 31.277 32.600 -0.216 0.000 1.377 203 M HN 0.585 nan 8.290 nan 0.000 0.415 204 Y N -0.234 120.131 120.300 0.108 0.000 2.220 204 Y HA 0.074 4.626 4.550 0.004 0.000 0.291 204 Y C 2.146 178.130 175.900 0.139 0.000 1.129 204 Y CA 1.707 59.910 58.100 0.172 0.000 1.161 204 Y CB -0.728 37.925 38.460 0.321 0.000 0.997 204 Y HN 0.351 nan 8.280 nan 0.000 0.522 205 L N 0.803 122.142 121.223 0.193 0.000 2.079 205 L HA -0.223 4.119 4.340 0.004 0.000 0.210 205 L C 2.331 179.204 176.870 0.005 0.000 1.081 205 L CA 2.290 57.110 54.840 -0.033 0.000 0.752 205 L CB -1.555 40.392 42.059 -0.186 0.000 0.896 205 L HN 0.417 nan 8.230 nan 0.000 0.433 206 N N -0.938 117.774 118.700 0.020 0.000 2.453 206 N HA -0.139 4.603 4.740 0.004 0.000 0.183 206 N C 1.482 177.010 175.510 0.030 0.000 1.041 206 N CA 1.232 54.288 53.050 0.011 0.000 0.900 206 N CB -1.410 37.076 38.487 -0.002 0.000 0.961 206 N HN 0.661 nan 8.380 nan 0.000 0.443 207 N N -0.012 118.729 118.700 0.067 0.000 2.336 207 N HA 0.379 5.121 4.740 0.004 0.000 0.189 207 N C 0.208 175.770 175.510 0.086 0.000 1.113 207 N CA 0.078 53.175 53.050 0.078 0.000 0.858 207 N CB -0.001 38.551 38.487 0.108 0.000 0.970 207 N HN 0.584 nan 8.380 nan 0.000 0.471 208 I N 0.294 120.911 120.570 0.080 0.000 2.355 208 I HA 0.310 4.482 4.170 0.004 0.000 0.288 208 I C -1.803 174.335 176.117 0.035 0.000 0.999 208 I CA -2.010 59.331 61.300 0.070 0.000 1.163 208 I CB 2.440 40.495 38.000 0.092 0.000 1.316 208 I HN -0.083 nan 8.210 nan 0.000 0.454 209 P HA -0.179 nan 4.420 nan 0.000 0.217 209 P C 1.569 178.874 177.300 0.008 0.000 1.151 209 P CA 1.439 64.549 63.100 0.017 0.000 0.849 209 P CB 0.239 31.950 31.700 0.018 0.000 0.787 210 L N -1.692 119.537 121.223 0.010 0.000 2.478 210 L HA -0.004 4.338 4.340 0.004 0.000 0.223 210 L C 0.534 177.395 176.870 -0.016 0.000 1.140 210 L CA 0.608 55.449 54.840 0.000 0.000 0.842 210 L CB -0.523 41.540 42.059 0.007 0.000 0.953 210 L HN 0.003 nan 8.230 nan 0.000 0.452 211 K N 1.228 121.615 120.400 -0.022 0.000 3.117 211 K HA -0.184 4.138 4.320 0.004 0.000 0.269 211 K C -0.125 176.409 176.600 -0.111 0.000 1.098 211 K CA 0.791 57.045 56.287 -0.056 0.000 0.785 211 K CB -1.563 30.910 32.500 -0.045 0.000 1.242 211 K HN 0.656 nan 8.250 nan 0.000 0.491 212 R N -1.996 118.433 120.500 -0.118 0.000 2.690 212 R HA 0.500 4.843 4.340 0.004 0.000 0.269 212 R C -0.800 175.441 176.300 -0.098 0.000 1.037 212 R CA -0.995 54.990 56.100 -0.191 0.000 0.877 212 R CB 0.594 30.838 30.300 -0.094 0.000 1.255 212 R HN -0.207 nan 8.270 nan 0.000 0.467 213 F N 0.594 120.551 119.950 0.011 0.000 2.406 213 F HA 0.487 5.016 4.527 0.004 0.000 0.327 213 F C 1.541 177.340 175.800 -0.001 0.000 1.153 213 F CA 0.479 58.479 58.000 -0.001 0.000 1.218 213 F CB 0.664 39.658 39.000 -0.010 0.000 1.215 213 F HN 0.768 nan 8.300 nan 0.000 0.570 214 G N -0.164 108.762 108.800 0.210 0.000 2.616 214 G HA2 0.505 4.467 3.960 0.004 0.000 0.268 214 G HA3 0.505 4.467 3.960 0.004 0.000 0.268 214 G C -0.558 174.399 174.900 0.095 0.000 1.213 214 G CA -0.362 44.803 45.100 0.110 0.000 0.926 214 G HN 0.777 nan 8.290 nan 0.000 0.523 215 T N -2.281 112.311 114.554 0.063 0.000 2.932 215 T HA 0.569 4.921 4.350 0.004 0.000 0.289 215 T C -1.972 172.752 174.700 0.040 0.000 1.039 215 T CA -1.669 60.462 62.100 0.051 0.000 1.024 215 T CB 2.562 71.459 68.868 0.047 0.000 1.090 215 T HN 0.144 nan 8.240 nan 0.000 0.496 216 P HA -0.018 nan 4.420 nan 0.000 0.217 216 P C 1.083 178.417 177.300 0.055 0.000 1.150 216 P CA 0.967 64.090 63.100 0.038 0.000 0.832 216 P CB 0.100 31.818 31.700 0.031 0.000 0.787 217 E N 0.021 120.255 120.200 0.057 0.000 2.077 217 E HA -0.183 4.170 4.350 0.004 0.000 0.193 217 E C 1.951 178.590 176.600 0.064 0.000 0.989 217 E CA 1.191 57.635 56.400 0.073 0.000 0.800 217 E CB -0.758 28.984 29.700 0.069 0.000 0.746 217 E HN 0.410 nan 8.360 nan 0.000 0.452 218 E N -0.034 120.197 120.200 0.050 0.000 2.051 218 E HA -0.163 4.189 4.350 0.004 0.000 0.192 218 E C 2.086 178.714 176.600 0.046 0.000 0.991 218 E CA 1.370 57.795 56.400 0.042 0.000 0.799 218 E CB -0.057 29.665 29.700 0.036 0.000 0.748 218 E HN 0.059 nan 8.360 nan 0.000 0.449 219 V N 1.422 121.366 119.914 0.048 0.000 2.287 219 V HA -0.313 3.809 4.120 0.004 0.000 0.248 219 V C 2.349 178.481 176.094 0.064 0.000 1.053 219 V CA 1.902 64.233 62.300 0.052 0.000 1.027 219 V CB -0.875 30.975 31.823 0.045 0.000 0.646 219 V HN 0.348 nan 8.190 nan 0.000 0.447 220 A N 0.367 123.230 122.820 0.072 0.000 1.908 220 A HA -0.310 4.012 4.320 0.004 0.000 0.218 220 A C 2.053 179.683 177.584 0.076 0.000 1.181 220 A CA 2.453 54.540 52.037 0.084 0.000 0.627 220 A CB -0.964 18.102 19.000 0.110 0.000 0.818 220 A HN 0.718 nan 8.150 nan 0.000 0.445 221 N N -0.381 118.360 118.700 0.070 0.000 2.166 221 N HA -0.109 4.633 4.740 0.004 0.000 0.186 221 N C 1.523 177.088 175.510 0.091 0.000 1.019 221 N CA 1.246 54.336 53.050 0.066 0.000 0.856 221 N CB -0.194 38.321 38.487 0.047 0.000 0.993 221 N HN 0.308 nan 8.380 nan 0.000 0.426 222 V N 0.680 120.647 119.914 0.089 0.000 2.379 222 V HA -0.149 3.973 4.120 0.004 0.000 0.245 222 V C 2.241 178.433 176.094 0.165 0.000 1.044 222 V CA 1.163 63.542 62.300 0.132 0.000 1.036 222 V CB -0.353 31.526 31.823 0.093 0.000 0.664 222 V HN 0.132 nan 8.190 nan 0.000 0.453 223 V N 1.190 121.165 119.914 0.103 0.000 2.407 223 V HA -0.194 3.928 4.120 0.004 0.000 0.248 223 V C 2.667 178.793 176.094 0.053 0.000 1.055 223 V CA 2.139 64.482 62.300 0.071 0.000 1.049 223 V CB -1.529 30.329 31.823 0.058 0.000 0.662 223 V HN 0.605 nan 8.190 nan 0.000 0.455 224 G N -0.437 108.403 108.800 0.067 0.000 2.476 224 G HA2 -0.349 3.613 3.960 0.004 0.000 0.218 224 G HA3 -0.349 3.613 3.960 0.004 0.000 0.218 224 G C 1.529 176.465 174.900 0.059 0.000 1.164 224 G CA 1.188 46.316 45.100 0.046 0.000 0.768 224 G HN 0.497 nan 8.290 nan 0.000 0.560 225 F N 1.420 121.353 119.950 -0.028 0.000 2.069 225 F HA -0.030 4.499 4.527 0.004 0.000 0.298 225 F C 2.417 178.184 175.800 -0.054 0.000 1.113 225 F CA 1.402 59.381 58.000 -0.036 0.000 1.214 225 F CB -0.432 38.552 39.000 -0.025 0.000 0.978 225 F HN 0.054 nan 8.300 nan 0.000 0.474 226 L N -0.105 120.977 121.223 -0.234 0.000 2.265 226 L HA -0.145 4.197 4.340 0.004 0.000 0.215 226 L C 2.555 179.255 176.870 -0.284 0.000 1.117 226 L CA 0.919 55.553 54.840 -0.344 0.000 0.782 226 L CB -1.005 40.987 42.059 -0.112 0.000 0.914 226 L HN 0.328 nan 8.230 nan 0.000 0.441 227 A N -0.671 122.040 122.820 -0.182 0.000 2.030 227 A HA 0.024 4.346 4.320 0.004 0.000 0.215 227 A C 1.512 178.997 177.584 -0.166 0.000 1.164 227 A CA 0.621 52.573 52.037 -0.140 0.000 0.697 227 A CB -0.153 18.802 19.000 -0.075 0.000 0.827 227 A HN 0.421 nan 8.150 nan 0.000 0.457 228 S N -0.431 115.153 115.700 -0.193 0.000 2.645 228 S HA 0.231 4.704 4.470 0.004 0.000 0.266 228 S C 0.206 174.676 174.600 -0.218 0.000 1.258 228 S CA -0.089 58.014 58.200 -0.162 0.000 0.990 228 S CB 0.668 63.808 63.200 -0.099 0.000 0.967 228 S HN 0.218 nan 8.310 nan 0.000 0.556 229 D N 0.444 120.760 120.400 -0.141 0.000 2.310 229 D HA -0.024 4.618 4.640 0.004 0.000 0.212 229 D C 0.895 177.117 176.300 -0.130 0.000 0.965 229 D CA 0.722 54.646 54.000 -0.127 0.000 0.879 229 D CB -0.367 40.396 40.800 -0.062 0.000 0.921 229 D HN 0.550 nan 8.370 nan 0.000 0.510 230 D N -0.258 120.072 120.400 -0.117 0.000 2.263 230 D HA -0.094 4.548 4.640 0.004 0.000 0.208 230 D C 1.632 177.846 176.300 -0.142 0.000 0.971 230 D CA 0.766 54.751 54.000 -0.026 0.000 0.867 230 D CB -0.095 40.799 40.800 0.157 0.000 0.929 230 D HN 0.226 nan 8.370 nan 0.000 0.492 231 S N -0.502 114.873 115.700 -0.541 0.000 2.572 231 S HA 0.081 4.553 4.470 0.004 0.000 0.228 231 S C 0.578 174.920 174.600 -0.430 0.000 0.963 231 S CA -0.738 57.035 58.200 -0.711 0.000 0.939 231 S CB 0.052 62.492 63.200 -1.266 0.000 0.804 231 S HN -0.082 nan 8.310 nan 0.000 0.480 232 N N 1.974 120.500 118.700 -0.290 0.000 2.353 232 N HA 0.052 4.795 4.740 0.004 0.000 0.248 232 N C 0.086 175.674 175.510 0.130 0.000 1.240 232 N CA 0.588 53.547 53.050 -0.151 0.000 0.862 232 N CB -0.449 38.040 38.487 0.004 0.000 1.086 232 N HN 0.440 nan 8.380 nan 0.000 0.453 233 Y N -1.322 119.072 120.300 0.156 0.000 4.936 233 Y HA -0.280 4.272 4.550 0.003 0.000 0.260 233 Y C -0.489 175.510 175.900 0.165 0.000 0.928 233 Y CA 0.242 58.463 58.100 0.202 0.000 1.869 233 Y CB -1.208 37.313 38.460 0.102 0.000 1.344 233 Y HN 0.537 nan 8.280 nan 0.000 0.521 234 I N 1.496 122.123 120.570 0.095 0.000 2.312 234 I HA 0.412 4.585 4.170 0.004 0.000 0.290 234 I C 0.423 176.597 176.117 0.096 0.000 1.008 234 I CA 0.112 61.427 61.300 0.025 0.000 1.226 234 I CB 1.667 39.665 38.000 -0.003 0.000 1.371 234 I HN 0.112 nan 8.210 nan 0.000 0.468 235 T N 3.531 118.126 114.554 0.069 0.000 2.894 235 T HA 0.553 4.906 4.350 0.004 0.000 0.309 235 T C 0.358 175.074 174.700 0.026 0.000 1.208 235 T CA 0.243 62.404 62.100 0.102 0.000 1.016 235 T CB 1.543 70.488 68.868 0.128 0.000 1.192 235 T HN 0.937 nan 8.240 nan 0.000 0.491 236 G N 2.649 111.467 108.800 0.030 0.000 2.160 236 G HA2 -0.162 3.800 3.960 0.004 0.000 0.251 236 G HA3 -0.162 3.800 3.960 0.004 0.000 0.251 236 G C -0.147 174.763 174.900 0.017 0.000 1.008 236 G CA 0.152 45.258 45.100 0.009 0.000 0.724 236 G HN 0.662 nan 8.290 nan 0.000 0.514 237 Q N -0.895 118.923 119.800 0.030 0.000 2.297 237 Q HA 0.722 5.064 4.340 0.004 0.000 0.268 237 Q C -0.045 175.983 176.000 0.046 0.000 1.045 237 Q CA -0.782 55.044 55.803 0.037 0.000 0.861 237 Q CB 2.439 31.205 28.738 0.046 0.000 1.344 237 Q HN 0.332 nan 8.270 nan 0.000 0.452 238 V N 2.299 122.241 119.914 0.047 0.000 2.448 238 V HA 0.470 4.592 4.120 0.004 0.000 0.295 238 V C -0.056 176.071 176.094 0.055 0.000 1.025 238 V CA -0.611 61.720 62.300 0.052 0.000 0.859 238 V CB 1.528 33.379 31.823 0.046 0.000 0.988 238 V HN 0.597 nan 8.190 nan 0.000 0.431 239 I N 4.927 125.535 120.570 0.063 0.000 2.307 239 I HA 0.320 4.492 4.170 0.004 0.000 0.289 239 I C 0.053 176.198 176.117 0.047 0.000 1.021 239 I CA -0.284 61.052 61.300 0.061 0.000 1.224 239 I CB 0.769 38.820 38.000 0.085 0.000 1.376 239 I HN 0.581 nan 8.210 nan 0.000 0.470 240 N N 7.850 126.572 118.700 0.037 0.000 2.411 240 N HA 0.255 4.998 4.740 0.004 0.000 0.259 240 N C -0.504 175.022 175.510 0.027 0.000 1.103 240 N CA -0.018 53.051 53.050 0.032 0.000 0.954 240 N CB 2.239 40.743 38.487 0.028 0.000 1.085 240 N HN 0.572 nan 8.380 nan 0.000 0.485 241 I N 2.429 123.016 120.570 0.029 0.000 2.503 241 I HA 0.151 4.323 4.170 0.004 0.000 0.277 241 I C -0.533 175.602 176.117 0.030 0.000 1.078 241 I CA -0.428 60.888 61.300 0.026 0.000 1.184 241 I CB 0.062 38.079 38.000 0.028 0.000 1.353 241 I HN 0.420 nan 8.210 nan 0.000 0.490 242 D N 3.400 123.819 120.400 0.032 0.000 2.563 242 D HA 0.197 4.839 4.640 0.004 0.000 0.256 242 D C 1.016 177.346 176.300 0.049 0.000 1.400 242 D CA 0.315 54.339 54.000 0.040 0.000 0.800 242 D CB 0.351 41.172 40.800 0.036 0.000 1.145 242 D HN 0.538 nan 8.370 nan 0.000 0.501 243 G N 0.281 109.105 108.800 0.040 0.000 2.198 243 G HA2 0.013 3.975 3.960 0.004 0.000 0.260 243 G HA3 0.013 3.975 3.960 0.004 0.000 0.260 243 G C 1.258 176.177 174.900 0.032 0.000 1.025 243 G CA 0.656 45.778 45.100 0.037 0.000 0.769 243 G HN 1.462 nan 8.290 nan 0.000 0.507 244 G N -2.150 106.667 108.800 0.028 0.000 2.176 244 G HA2 -0.001 3.962 3.960 0.004 0.000 0.253 244 G HA3 -0.001 3.962 3.960 0.004 0.000 0.253 244 G C 0.665 175.584 174.900 0.031 0.000 0.979 244 G CA 0.834 45.949 45.100 0.025 0.000 0.641 244 G HN 1.932 nan 8.290 nan 0.000 0.530 245 L N 0.000 121.247 121.223 0.041 0.000 2.949 245 L HA 0.000 4.342 4.340 0.004 0.000 0.249 245 L CA 0.000 54.869 54.840 0.048 0.000 0.813 245 L CB 0.000 42.097 42.059 0.063 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502