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 2iee_1_B DATA FIRST_RESID 14 DATA SEQUENCE WEQIKDKGKI VVATSGTLYP TSYHDTXXXX DKLTGYEVEV VREAAKRLGL DATA SEQUENCE KVEFKEXGID GXLTAVNSGQ VDAAANDIDV TKDREEKFAF STPYKYSYGT DATA SEQUENCE AIVRKDDLSG IKTLKDLKGK KAAGXATTVY XEVARKYGAK EVIYDNATNE DATA SEQUENCE QYLKDVANGR TDVILNDYYL QTLALAAFPD LNITIHPDIK YXPNKQALVX DATA SEQUENCE KKSNAALQKK XNEALKEXSK DGSLTKLSKQ FFNKADVSKK IDADVQDVD 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 14 W HA 0.000 nan 4.660 nan 0.000 0.303 14 W C 0.000 176.514 176.519 -0.009 0.000 1.175 14 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 14 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 15 E N 1.586 121.715 120.200 -0.119 0.000 2.209 15 E HA -0.211 4.139 4.350 0.000 0.000 0.196 15 E C 1.878 178.338 176.600 -0.234 0.000 0.993 15 E CA 1.567 57.823 56.400 -0.240 0.000 0.819 15 E CB -0.257 29.402 29.700 -0.068 0.000 0.745 15 E HN 0.453 nan 8.360 nan 0.000 0.477 16 Q N 0.307 120.018 119.800 -0.147 0.000 2.020 16 Q HA -0.095 4.246 4.340 0.000 0.000 0.202 16 Q C 2.550 178.440 176.000 -0.184 0.000 0.982 16 Q CA 0.965 56.695 55.803 -0.121 0.000 0.838 16 Q CB -0.455 28.247 28.738 -0.060 0.000 0.899 16 Q HN 0.382 nan 8.270 nan 0.000 0.423 17 I N 0.921 121.352 120.570 -0.232 0.000 2.127 17 I HA -0.302 3.868 4.170 0.000 0.000 0.241 17 I C 2.669 178.538 176.117 -0.413 0.000 1.075 17 I CA 1.331 62.462 61.300 -0.282 0.000 1.334 17 I CB -0.381 37.464 38.000 -0.259 0.000 1.040 17 I HN 0.203 nan 8.210 nan 0.000 0.405 18 K N 0.854 120.835 120.400 -0.699 0.000 2.044 18 K HA -0.298 4.022 4.320 0.000 0.000 0.210 18 K C 1.796 178.198 176.600 -0.330 0.000 1.049 18 K CA 2.393 58.303 56.287 -0.628 0.000 0.927 18 K CB -0.181 31.837 32.500 -0.802 0.000 0.713 18 K HN 0.210 nan 8.250 nan 0.000 0.443 19 D N 0.159 120.396 120.400 -0.272 0.000 2.144 19 D HA -0.117 4.523 4.640 0.000 0.000 0.199 19 D C 1.548 177.765 176.300 -0.139 0.000 0.984 19 D CA 1.282 55.181 54.000 -0.168 0.000 0.834 19 D CB 0.229 40.950 40.800 -0.133 0.000 0.955 19 D HN 0.151 nan 8.370 nan 0.000 0.465 20 K N -1.045 119.264 120.400 -0.152 0.000 2.211 20 K HA 0.040 4.360 4.320 0.000 0.000 0.203 20 K C 1.409 177.941 176.600 -0.114 0.000 1.050 20 K CA 0.805 57.021 56.287 -0.117 0.000 0.945 20 K CB 0.049 32.482 32.500 -0.112 0.000 0.732 20 K HN 0.278 nan 8.250 nan 0.000 0.451 21 G N 2.148 110.861 108.800 -0.145 0.000 2.148 21 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 21 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 21 G C -0.195 174.641 174.900 -0.107 0.000 0.981 21 G CA 1.010 46.038 45.100 -0.121 0.000 0.670 21 G HN 0.442 nan 8.290 nan 0.000 0.528 22 K N -1.218 119.110 120.400 -0.120 0.000 2.711 22 K HA 0.682 5.002 4.320 0.000 0.000 0.294 22 K C -0.611 175.925 176.600 -0.108 0.000 1.037 22 K CA -0.916 55.307 56.287 -0.106 0.000 0.858 22 K CB 1.022 33.463 32.500 -0.099 0.000 1.521 22 K HN 0.841 nan 8.250 nan 0.000 0.386 23 I N -1.033 119.469 120.570 -0.112 0.000 2.646 23 I HA 0.615 4.785 4.170 0.000 0.000 0.299 23 I C -0.833 175.191 176.117 -0.155 0.000 1.036 23 I CA -1.404 59.835 61.300 -0.103 0.000 1.074 23 I CB 2.155 40.114 38.000 -0.068 0.000 1.258 23 I HN 0.292 nan 8.210 nan 0.000 0.430 24 V N 5.797 125.639 119.914 -0.120 0.000 2.383 24 V HA 0.411 4.531 4.120 0.000 0.000 0.275 24 V C 0.073 176.090 176.094 -0.127 0.000 1.036 24 V CA -0.523 61.699 62.300 -0.130 0.000 0.889 24 V CB 1.298 33.077 31.823 -0.073 0.000 0.985 24 V HN 0.565 nan 8.190 nan 0.000 0.459 25 V N 4.229 124.028 119.914 -0.192 0.000 2.444 25 V HA 0.711 4.831 4.120 0.000 0.000 0.294 25 V C 0.439 176.567 176.094 0.057 0.000 1.022 25 V CA -0.678 61.563 62.300 -0.097 0.000 0.850 25 V CB 1.724 33.436 31.823 -0.185 0.000 0.992 25 V HN 0.970 nan 8.190 nan 0.000 0.426 26 A N 3.512 126.371 122.820 0.065 0.000 2.354 26 A HA 0.807 5.127 4.320 0.000 0.000 0.269 26 A C 0.158 177.816 177.584 0.123 0.000 1.109 26 A CA -0.029 52.060 52.037 0.088 0.000 0.800 26 A CB 1.067 20.090 19.000 0.038 0.000 1.045 26 A HN 0.880 nan 8.150 nan 0.000 0.489 27 T N -0.496 114.128 114.554 0.117 0.000 2.830 27 T HA 0.388 4.738 4.350 0.000 0.000 0.322 27 T C 1.091 175.820 174.700 0.049 0.000 1.501 27 T CA 0.231 62.375 62.100 0.073 0.000 1.036 27 T CB 1.007 69.898 68.868 0.038 0.000 1.379 27 T HN 1.325 nan 8.240 nan 0.000 0.493 28 S N 1.314 117.035 115.700 0.034 0.000 2.406 28 S HA 0.306 4.776 4.470 0.000 0.000 0.224 28 S C 1.932 176.569 174.600 0.062 0.000 1.030 28 S CA 1.430 59.660 58.200 0.050 0.000 0.958 28 S CB -0.649 62.583 63.200 0.053 0.000 0.811 28 S HN 2.261 nan 8.310 nan 0.000 0.489 29 G N 1.131 109.943 108.800 0.021 0.000 2.162 29 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 29 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 29 G C 0.574 175.575 174.900 0.169 0.000 0.976 29 G CA 0.995 46.114 45.100 0.031 0.000 0.655 29 G HN 1.536 nan 8.290 nan 0.000 0.533 30 T N -2.007 112.623 114.554 0.128 0.000 3.415 30 T HA 0.654 5.005 4.350 0.000 0.000 0.282 30 T C 0.119 174.886 174.700 0.111 0.000 1.007 30 T CA -0.331 61.850 62.100 0.135 0.000 0.958 30 T CB 0.153 69.079 68.868 0.096 0.000 1.171 30 T HN 0.456 nan 8.240 nan 0.000 0.500 31 L N 2.483 123.778 121.223 0.120 0.000 2.462 31 L HA 0.457 4.797 4.340 0.000 0.000 0.255 31 L C -0.934 175.986 176.870 0.082 0.000 1.076 31 L CA -1.261 53.633 54.840 0.091 0.000 0.920 31 L CB 0.988 43.089 42.059 0.069 0.000 1.214 31 L HN 0.379 nan 8.230 nan 0.000 0.472 32 Y N 5.922 126.159 120.300 -0.106 0.000 2.425 32 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 32 Y C -1.531 174.240 175.900 -0.215 0.000 1.157 32 Y CA -1.266 56.636 58.100 -0.331 0.000 1.372 32 Y CB 1.004 39.187 38.460 -0.462 0.000 1.253 32 Y HN 0.327 nan 8.280 nan 0.000 0.536 33 P HA 0.102 nan 4.420 nan 0.000 0.276 33 P C 0.282 177.327 177.300 -0.425 0.000 1.585 33 P CA 0.259 62.700 63.100 -1.098 0.000 1.162 33 P CB 0.207 30.954 31.700 -1.589 0.000 1.556 34 T N -4.547 109.883 114.554 -0.206 0.000 3.051 34 T HA 0.139 4.489 4.350 0.000 0.000 0.255 34 T C 0.728 175.339 174.700 -0.149 0.000 1.085 34 T CA 0.131 62.163 62.100 -0.113 0.000 1.109 34 T CB -0.194 68.721 68.868 0.079 0.000 0.921 34 T HN 0.084 nan 8.240 nan 0.000 0.488 35 S N 0.611 116.298 115.700 -0.022 0.000 2.446 35 S HA 0.578 5.048 4.470 0.000 0.000 0.230 35 S C -1.353 173.284 174.600 0.062 0.000 1.051 35 S CA -1.023 57.112 58.200 -0.108 0.000 1.113 35 S CB 0.090 63.225 63.200 -0.108 0.000 1.184 35 S HN 0.604 nan 8.310 nan 0.000 0.435 36 Y N 0.239 120.415 120.300 -0.206 0.000 2.853 36 Y HA 0.634 5.184 4.550 0.000 0.000 0.326 36 Y C -1.116 174.663 175.900 -0.201 0.000 1.384 36 Y CA -1.333 56.717 58.100 -0.084 0.000 1.077 36 Y CB 0.589 39.094 38.460 0.075 0.000 1.395 36 Y HN 0.473 nan 8.280 nan 0.000 0.451 37 H N 1.141 120.243 119.070 0.053 0.000 2.457 37 H HA 0.467 5.023 4.556 0.000 0.000 0.335 37 H C -1.319 174.034 175.328 0.042 0.000 1.115 37 H CA -0.518 55.500 56.048 -0.051 0.000 1.219 37 H CB 2.154 31.919 29.762 0.005 0.000 1.471 37 H HN 0.666 nan 8.280 nan 0.000 0.491 38 D N 0.393 120.819 120.400 0.043 0.000 2.552 38 D HA 0.335 4.975 4.640 0.000 0.000 0.239 38 D C -0.673 175.661 176.300 0.057 0.000 1.139 38 D CA -0.255 53.801 54.000 0.093 0.000 0.914 38 D CB 3.480 44.323 40.800 0.072 0.000 1.461 38 D HN 0.530 nan 8.370 nan 0.000 0.462 45 K N 1.423 121.849 120.400 0.044 0.000 2.378 45 K HA 0.412 4.733 4.320 0.000 0.000 0.252 45 K C -1.159 175.343 176.600 -0.163 0.000 0.931 45 K CA -0.693 55.575 56.287 -0.031 0.000 0.794 45 K CB 2.124 34.597 32.500 -0.046 0.000 1.181 45 K HN -0.072 nan 8.250 nan 0.000 0.425 46 L N 3.356 124.416 121.223 -0.271 0.000 2.313 46 L HA 0.336 4.676 4.340 0.000 0.000 0.282 46 L C -0.192 176.373 176.870 -0.508 0.000 1.092 46 L CA 0.889 55.391 54.840 -0.563 0.000 0.831 46 L CB 1.165 42.892 42.059 -0.553 0.000 1.159 46 L HN 0.872 nan 8.230 nan 0.000 0.442 47 T N 2.787 116.960 114.554 -0.635 0.000 2.572 47 T HA 0.874 5.224 4.350 0.000 0.000 0.274 47 T C -0.603 173.614 174.700 -0.806 0.000 0.949 47 T CA -0.170 61.580 62.100 -0.583 0.000 1.126 47 T CB 0.869 69.519 68.868 -0.363 0.000 1.478 47 T HN 1.271 nan 8.240 nan 0.000 0.492 48 G N -0.306 107.913 108.800 -0.967 0.000 2.576 48 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 48 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 48 G C -0.188 173.858 174.900 -1.422 0.000 1.242 48 G CA 0.290 44.644 45.100 -1.243 0.000 0.819 48 G HN 1.006 nan 8.290 nan 0.000 0.655 49 Y N 0.395 119.743 120.300 -1.588 0.000 2.002 49 Y HA -0.272 4.278 4.550 0.000 0.000 0.268 49 Y C 2.678 178.350 175.900 -0.380 0.000 1.177 49 Y CA 3.272 60.974 58.100 -0.665 0.000 1.111 49 Y CB -0.208 38.179 38.460 -0.121 0.000 0.952 49 Y HN 0.871 nan 8.280 nan 0.000 0.491 50 E N -0.793 119.154 120.200 -0.421 0.000 2.077 50 E HA -0.181 4.169 4.350 0.000 0.000 0.193 50 E C 2.166 178.487 176.600 -0.464 0.000 0.989 50 E CA 1.659 57.757 56.400 -0.504 0.000 0.800 50 E CB -0.267 29.347 29.700 -0.144 0.000 0.746 50 E HN 0.383 nan 8.360 nan 0.000 0.452 51 V N 1.647 121.298 119.914 -0.439 0.000 2.343 51 V HA -0.231 3.889 4.120 0.000 0.000 0.247 51 V C 2.236 178.149 176.094 -0.302 0.000 1.051 51 V CA 1.978 63.995 62.300 -0.472 0.000 1.036 51 V CB -0.420 30.956 31.823 -0.746 0.000 0.654 51 V HN 0.298 nan 8.190 nan 0.000 0.451 52 E N -0.268 119.723 120.200 -0.349 0.000 2.152 52 E HA -0.112 4.239 4.350 0.000 0.000 0.192 52 E C 2.293 178.771 176.600 -0.204 0.000 0.983 52 E CA 0.920 57.205 56.400 -0.193 0.000 0.818 52 E CB -0.352 29.299 29.700 -0.082 0.000 0.758 52 E HN 0.482 nan 8.360 nan 0.000 0.467 53 V N 1.055 120.728 119.914 -0.401 0.000 2.307 53 V HA -0.198 3.922 4.120 0.000 0.000 0.245 53 V C 2.526 178.450 176.094 -0.284 0.000 1.045 53 V CA 1.227 63.265 62.300 -0.436 0.000 1.024 53 V CB -0.402 30.914 31.823 -0.845 0.000 0.651 53 V HN 0.061 nan 8.190 nan 0.000 0.449 54 V N 0.054 119.816 119.914 -0.254 0.000 2.358 54 V HA -0.256 3.864 4.120 0.000 0.000 0.246 54 V C 2.550 178.644 176.094 -0.000 0.000 1.047 54 V CA 2.364 64.616 62.300 -0.081 0.000 1.035 54 V CB -0.793 31.051 31.823 0.034 0.000 0.658 54 V HN 0.519 nan 8.190 nan 0.000 0.452 55 R N 0.258 120.799 120.500 0.069 0.000 2.091 55 R HA -0.254 4.086 4.340 0.000 0.000 0.238 55 R C 2.297 178.605 176.300 0.014 0.000 1.136 55 R CA 2.217 58.363 56.100 0.077 0.000 0.959 55 R CB -0.206 30.175 30.300 0.135 0.000 0.856 55 R HN 0.535 nan 8.270 nan 0.000 0.437 56 E N 0.212 120.405 120.200 -0.012 0.000 2.107 56 E HA -0.057 4.293 4.350 0.000 0.000 0.191 56 E C 1.677 178.274 176.600 -0.005 0.000 0.982 56 E CA 1.471 57.864 56.400 -0.010 0.000 0.809 56 E CB -0.156 29.531 29.700 -0.021 0.000 0.756 56 E HN 0.438 nan 8.360 nan 0.000 0.459 57 A N 0.851 123.661 122.820 -0.017 0.000 1.902 57 A HA -0.055 4.265 4.320 0.000 0.000 0.217 57 A C 2.440 180.039 177.584 0.024 0.000 1.181 57 A CA 2.106 54.145 52.037 0.003 0.000 0.623 57 A CB -1.028 17.973 19.000 0.001 0.000 0.818 57 A HN 0.382 nan 8.150 nan 0.000 0.443 58 A N -0.259 122.572 122.820 0.018 0.000 1.898 58 A HA -0.132 4.188 4.320 0.000 0.000 0.216 58 A C 2.122 179.726 177.584 0.034 0.000 1.181 58 A CA 1.907 53.963 52.037 0.032 0.000 0.620 58 A CB -0.458 18.537 19.000 -0.009 0.000 0.819 58 A HN 0.568 nan 8.150 nan 0.000 0.442 59 K N -0.100 120.310 120.400 0.017 0.000 2.063 59 K HA -0.169 4.151 4.320 0.000 0.000 0.208 59 K C 2.022 178.640 176.600 0.029 0.000 1.048 59 K CA 1.534 57.832 56.287 0.017 0.000 0.928 59 K CB -0.194 32.313 32.500 0.012 0.000 0.713 59 K HN 0.441 nan 8.250 nan 0.000 0.442 60 R N 0.247 120.766 120.500 0.032 0.000 2.285 60 R HA -0.010 4.330 4.340 0.000 0.000 0.213 60 R C 1.735 178.070 176.300 0.058 0.000 1.068 60 R CA 0.579 56.701 56.100 0.037 0.000 1.004 60 R CB -0.025 30.293 30.300 0.029 0.000 0.873 60 R HN 0.280 nan 8.270 nan 0.000 0.467 61 L N -0.408 120.865 121.223 0.084 0.000 2.607 61 L HA 0.218 4.558 4.340 0.000 0.000 0.228 61 L C 0.895 177.850 176.870 0.143 0.000 1.123 61 L CA 0.157 55.089 54.840 0.153 0.000 0.890 61 L CB 0.372 42.578 42.059 0.246 0.000 1.103 61 L HN 0.365 nan 8.230 nan 0.000 0.468 62 G N 0.931 109.776 108.800 0.076 0.000 2.137 62 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 62 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 62 G C -0.126 174.782 174.900 0.013 0.000 1.002 62 G CA -0.018 45.107 45.100 0.041 0.000 0.702 62 G HN 0.250 nan 8.290 nan 0.000 0.515 63 L N -1.010 120.224 121.223 0.017 0.000 2.341 63 L HA 0.670 5.010 4.340 0.000 0.000 0.267 63 L C 0.574 177.426 176.870 -0.030 0.000 1.009 63 L CA -1.185 53.645 54.840 -0.018 0.000 0.819 63 L CB 1.838 43.892 42.059 -0.009 0.000 1.323 63 L HN -0.040 nan 8.230 nan 0.000 0.425 64 K N 0.470 120.838 120.400 -0.054 0.000 2.177 64 K HA 0.751 5.071 4.320 0.000 0.000 0.238 64 K C -1.237 175.295 176.600 -0.114 0.000 1.015 64 K CA -0.767 55.482 56.287 -0.064 0.000 0.922 64 K CB 2.205 34.671 32.500 -0.057 0.000 1.127 64 K HN 0.234 nan 8.250 nan 0.000 0.469 65 V N 1.074 120.892 119.914 -0.160 0.000 2.588 65 V HA 0.206 4.326 4.120 0.000 0.000 0.304 65 V C -0.750 175.128 176.094 -0.361 0.000 1.042 65 V CA -0.773 61.327 62.300 -0.334 0.000 0.877 65 V CB 1.653 33.145 31.823 -0.551 0.000 0.996 65 V HN 0.734 nan 8.190 nan 0.000 0.425 66 E N 3.820 123.804 120.200 -0.360 0.000 2.102 66 E HA 0.450 4.800 4.350 0.000 0.000 0.263 66 E C -1.562 174.860 176.600 -0.296 0.000 0.894 66 E CA -0.527 55.738 56.400 -0.225 0.000 0.746 66 E CB 0.806 30.435 29.700 -0.119 0.000 1.129 66 E HN 0.497 nan 8.360 nan 0.000 0.416 67 F N 3.180 123.113 119.950 -0.030 0.000 2.396 67 F HA 0.319 4.846 4.527 0.000 0.000 0.343 67 F C 0.699 176.491 175.800 -0.014 0.000 1.104 67 F CA -0.296 57.686 58.000 -0.031 0.000 1.161 67 F CB 1.085 40.053 39.000 -0.054 0.000 1.146 67 F HN 0.189 nan 8.300 nan 0.000 0.522 68 K N 3.546 124.045 120.400 0.163 0.000 2.425 68 K HA 0.280 4.600 4.320 0.000 0.000 0.259 68 K C -0.368 176.297 176.600 0.108 0.000 0.978 68 K CA -0.541 55.807 56.287 0.102 0.000 0.883 68 K CB 1.489 34.021 32.500 0.053 0.000 1.110 68 K HN 0.670 nan 8.250 nan 0.000 0.436 72 I N -0.115 120.476 120.570 0.035 0.000 2.657 72 I HA -0.045 4.125 4.170 0.000 0.000 0.261 72 I C 0.895 177.026 176.117 0.024 0.000 1.212 72 I CA 0.847 62.165 61.300 0.029 0.000 1.453 72 I CB 0.024 38.046 38.000 0.036 0.000 1.092 72 I HN 0.516 nan 8.210 nan 0.000 0.452 73 D N 1.200 121.617 120.400 0.029 0.000 2.371 73 D HA 0.404 5.044 4.640 0.000 0.000 0.256 73 D C 0.392 176.708 176.300 0.026 0.000 1.193 73 D CA 1.122 55.139 54.000 0.029 0.000 0.881 73 D CB 0.422 41.240 40.800 0.031 0.000 1.143 73 D HN 0.525 nan 8.370 nan 0.000 0.473 77 T N 0.734 115.325 114.554 0.062 0.000 2.821 77 T HA -0.062 4.288 4.350 0.000 0.000 0.267 77 T C 1.849 176.586 174.700 0.061 0.000 1.046 77 T CA 1.600 63.749 62.100 0.081 0.000 1.139 77 T CB 0.013 68.915 68.868 0.057 0.000 0.871 77 T HN 0.392 nan 8.240 nan 0.000 0.454 78 A N 0.917 123.757 122.820 0.035 0.000 1.969 78 A HA -0.005 4.315 4.320 0.000 0.000 0.218 78 A C 2.534 180.136 177.584 0.029 0.000 1.169 78 A CA 1.056 53.108 52.037 0.025 0.000 0.635 78 A CB -0.860 18.149 19.000 0.014 0.000 0.810 78 A HN 0.354 nan 8.150 nan 0.000 0.445 79 V N 0.685 120.617 119.914 0.029 0.000 2.270 79 V HA -0.302 3.818 4.120 0.000 0.000 0.245 79 V C 2.194 178.342 176.094 0.090 0.000 1.043 79 V CA 2.317 64.642 62.300 0.041 0.000 1.014 79 V CB -1.119 30.708 31.823 0.007 0.000 0.645 79 V HN 0.652 nan 8.190 nan 0.000 0.447 80 N N 0.699 119.486 118.700 0.145 0.000 2.104 80 N HA -0.163 4.577 4.740 0.000 0.000 0.190 80 N C 1.780 177.324 175.510 0.057 0.000 1.024 80 N CA 1.554 54.672 53.050 0.114 0.000 0.853 80 N CB -0.168 38.392 38.487 0.122 0.000 1.008 80 N HN 0.586 nan 8.380 nan 0.000 0.424 81 S N -0.369 115.361 115.700 0.049 0.000 2.603 81 S HA 0.159 4.629 4.470 0.000 0.000 0.220 81 S C 1.424 176.038 174.600 0.023 0.000 0.967 81 S CA 0.367 58.585 58.200 0.030 0.000 0.920 81 S CB 0.180 63.397 63.200 0.027 0.000 0.773 81 S HN 0.445 nan 8.310 nan 0.000 0.529 82 G N 1.256 110.072 108.800 0.026 0.000 2.160 82 G HA2 -0.308 3.652 3.960 0.000 0.000 0.251 82 G HA3 -0.308 3.652 3.960 0.000 0.000 0.251 82 G C 0.582 175.487 174.900 0.008 0.000 1.008 82 G CA 0.515 45.625 45.100 0.016 0.000 0.724 82 G HN 0.571 nan 8.290 nan 0.000 0.514 83 Q N -1.158 118.649 119.800 0.011 0.000 2.230 83 Q HA 0.226 4.567 4.340 0.000 0.000 0.202 83 Q C 1.432 177.432 176.000 -0.001 0.000 0.963 83 Q CA 1.529 57.336 55.803 0.006 0.000 0.866 83 Q CB 0.236 28.980 28.738 0.011 0.000 0.931 83 Q HN 1.176 nan 8.270 nan 0.000 0.452 84 V N -3.953 115.961 119.914 -0.001 0.000 3.078 84 V HA 0.285 4.405 4.120 0.000 0.000 0.311 84 V C -0.254 175.835 176.094 -0.009 0.000 1.138 84 V CA -0.927 61.366 62.300 -0.011 0.000 1.007 84 V CB 2.055 33.872 31.823 -0.009 0.000 1.045 84 V HN -0.133 nan 8.190 nan 0.000 0.432 85 D N 1.316 121.705 120.400 -0.018 0.000 2.289 85 D HA 0.444 5.084 4.640 0.000 0.000 0.207 85 D C 0.649 176.949 176.300 0.000 0.000 0.966 85 D CA 1.763 55.761 54.000 -0.003 0.000 0.868 85 D CB 1.203 42.000 40.800 -0.006 0.000 0.943 85 D HN 1.062 nan 8.370 nan 0.000 0.514 86 A N -0.230 122.582 122.820 -0.013 0.000 2.586 86 A HA 0.684 5.005 4.320 0.000 0.000 0.290 86 A C -1.737 175.836 177.584 -0.017 0.000 1.086 86 A CA -0.322 51.705 52.037 -0.017 0.000 0.665 86 A CB 1.292 20.294 19.000 0.003 0.000 1.279 86 A HN 0.019 nan 8.150 nan 0.000 0.423 87 A N -0.224 122.578 122.820 -0.032 0.000 2.343 87 A HA 0.856 5.176 4.320 0.000 0.000 0.308 87 A C -0.261 177.346 177.584 0.038 0.000 1.092 87 A CA 0.105 52.134 52.037 -0.013 0.000 0.751 87 A CB 1.163 20.113 19.000 -0.083 0.000 1.203 87 A HN 2.441 nan 8.150 nan 0.000 0.452 88 A N 2.781 125.656 122.820 0.092 0.000 2.483 88 A HA 0.680 5.000 4.320 0.000 0.000 0.308 88 A C -0.335 177.310 177.584 0.102 0.000 1.291 88 A CA -0.435 51.685 52.037 0.139 0.000 0.774 88 A CB 0.126 19.230 19.000 0.172 0.000 1.134 88 A HN 0.846 nan 8.150 nan 0.000 0.471 89 N N 2.547 121.306 118.700 0.099 0.000 2.635 89 N HA 0.091 4.831 4.740 0.000 0.000 0.252 89 N C -0.753 174.813 175.510 0.092 0.000 1.589 89 N CA -0.030 53.066 53.050 0.077 0.000 0.828 89 N CB 0.425 38.944 38.487 0.053 0.000 1.403 89 N HN 0.602 nan 8.380 nan 0.000 0.518 90 D N 1.025 121.503 120.400 0.129 0.000 2.708 90 D HA -0.168 4.472 4.640 0.000 0.000 0.236 90 D C -0.333 176.022 176.300 0.092 0.000 1.146 90 D CA 0.621 54.698 54.000 0.129 0.000 0.662 90 D CB -0.687 40.188 40.800 0.124 0.000 1.059 90 D HN 0.419 nan 8.370 nan 0.000 0.428 91 I N 1.205 121.830 120.570 0.091 0.000 2.452 91 I HA 0.114 4.284 4.170 0.000 0.000 0.287 91 I C 0.866 177.013 176.117 0.050 0.000 1.079 91 I CA -0.176 61.177 61.300 0.087 0.000 1.387 91 I CB 0.389 38.466 38.000 0.127 0.000 1.404 91 I HN 0.049 nan 8.210 nan 0.000 0.522 92 D N 5.918 126.328 120.400 0.016 0.000 2.389 92 D HA 0.089 4.729 4.640 0.000 0.000 0.247 92 D C -0.021 176.168 176.300 -0.185 0.000 1.128 92 D CA -0.096 53.861 54.000 -0.072 0.000 0.884 92 D CB 1.811 42.589 40.800 -0.037 0.000 1.194 92 D HN 0.125 nan 8.370 nan 0.000 0.441 93 V N 3.184 122.850 119.914 -0.414 0.000 2.405 93 V HA 0.199 4.319 4.120 0.000 0.000 0.264 93 V C 0.860 176.731 176.094 -0.372 0.000 1.048 93 V CA -0.060 61.766 62.300 -0.790 0.000 0.966 93 V CB 0.547 31.852 31.823 -0.864 0.000 1.015 93 V HN 0.659 nan 8.190 nan 0.000 0.477 94 T N 2.120 116.547 114.554 -0.211 0.000 2.930 94 T HA 0.479 4.829 4.350 0.000 0.000 0.290 94 T C 0.856 175.558 174.700 0.003 0.000 1.052 94 T CA -0.998 61.067 62.100 -0.059 0.000 1.017 94 T CB 2.087 70.963 68.868 0.014 0.000 1.137 94 T HN 0.323 nan 8.240 nan 0.000 0.511 95 K N 1.033 121.441 120.400 0.013 0.000 2.057 95 K HA -0.120 4.200 4.320 0.000 0.000 0.207 95 K C 1.741 178.383 176.600 0.070 0.000 1.049 95 K CA 1.958 58.266 56.287 0.035 0.000 0.931 95 K CB -0.725 31.788 32.500 0.022 0.000 0.714 95 K HN 0.863 nan 8.250 nan 0.000 0.440 96 D N 0.840 121.283 120.400 0.072 0.000 2.117 96 D HA -0.141 4.500 4.640 0.000 0.000 0.197 96 D C 1.891 178.275 176.300 0.140 0.000 0.987 96 D CA 1.190 55.241 54.000 0.085 0.000 0.829 96 D CB 0.148 40.992 40.800 0.074 0.000 0.961 96 D HN 0.104 nan 8.370 nan 0.000 0.460 97 R N -0.129 120.502 120.500 0.218 0.000 2.115 97 R HA 0.012 4.352 4.340 0.000 0.000 0.226 97 R C 2.253 178.828 176.300 0.458 0.000 1.100 97 R CA 1.041 57.377 56.100 0.394 0.000 0.980 97 R CB -0.090 30.522 30.300 0.520 0.000 0.875 97 R HN 0.368 nan 8.270 nan 0.000 0.445 98 E N 0.763 121.193 120.200 0.384 0.000 2.204 98 E HA -0.197 4.153 4.350 0.000 0.000 0.195 98 E C 1.311 178.013 176.600 0.171 0.000 0.990 98 E CA 1.217 57.825 56.400 0.346 0.000 0.821 98 E CB 0.088 29.919 29.700 0.217 0.000 0.750 98 E HN 0.536 nan 8.360 nan 0.000 0.477 99 E N 0.464 120.725 120.200 0.102 0.000 2.479 99 E HA -0.007 4.343 4.350 0.000 0.000 0.193 99 E C 1.163 177.731 176.600 -0.055 0.000 1.049 99 E CA 0.240 56.654 56.400 0.024 0.000 0.870 99 E CB 0.265 29.975 29.700 0.017 0.000 0.944 99 E HN 0.061 nan 8.360 nan 0.000 0.492 100 K N -0.422 119.921 120.400 -0.096 0.000 2.435 100 K HA 0.241 4.561 4.320 0.000 0.000 0.199 100 K C -0.451 175.674 176.600 -0.792 0.000 1.153 100 K CA 0.127 56.166 56.287 -0.413 0.000 0.974 100 K CB 0.732 32.972 32.500 -0.434 0.000 0.997 100 K HN -0.049 nan 8.250 nan 0.000 0.547 101 F N 0.132 120.039 119.950 -0.071 0.000 2.650 101 F HA 0.549 5.076 4.527 0.000 0.000 0.320 101 F C -0.811 174.876 175.800 -0.189 0.000 1.091 101 F CA -1.516 56.370 58.000 -0.191 0.000 0.962 101 F CB 1.248 40.013 39.000 -0.391 0.000 1.363 101 F HN -0.276 nan 8.300 nan 0.000 0.482 102 A N 1.117 123.933 122.820 -0.006 0.000 2.304 102 A HA 0.785 5.105 4.320 0.000 0.000 0.323 102 A C -1.598 175.914 177.584 -0.120 0.000 1.195 102 A CA -0.281 51.752 52.037 -0.007 0.000 0.826 102 A CB 0.133 19.142 19.000 0.014 0.000 1.184 102 A HN 0.517 nan 8.150 nan 0.000 0.496 103 F N 1.165 121.140 119.950 0.042 0.000 2.507 103 F HA 0.532 5.059 4.527 0.000 0.000 0.327 103 F C 1.163 176.949 175.800 -0.023 0.000 1.068 103 F CA -0.044 57.953 58.000 -0.005 0.000 0.965 103 F CB 2.277 41.257 39.000 -0.032 0.000 1.192 103 F HN 0.687 nan 8.300 nan 0.000 0.476 104 S N -0.378 115.432 115.700 0.183 0.000 2.681 104 S HA 0.474 4.944 4.470 0.000 0.000 0.270 104 S C -0.075 174.545 174.600 0.034 0.000 1.209 104 S CA -0.696 57.557 58.200 0.089 0.000 0.988 104 S CB 0.765 64.022 63.200 0.095 0.000 1.006 104 S HN 0.700 nan 8.310 nan 0.000 0.558 105 T N -0.460 114.104 114.554 0.018 0.000 2.926 105 T HA 0.388 4.738 4.350 0.000 0.000 0.307 105 T C -2.739 171.888 174.700 -0.121 0.000 1.059 105 T CA -1.204 60.886 62.100 -0.017 0.000 1.122 105 T CB -0.497 68.392 68.868 0.035 0.000 0.972 105 T HN 0.460 nan 8.240 nan 0.000 0.545 106 P HA 0.123 nan 4.420 nan 0.000 0.269 106 P C -0.364 176.792 177.300 -0.241 0.000 1.209 106 P CA -0.232 62.604 63.100 -0.441 0.000 0.776 106 P CB -0.004 31.284 31.700 -0.688 0.000 0.876 107 Y N 0.069 120.323 120.300 -0.076 0.000 2.641 107 Y HA 0.571 5.121 4.550 0.000 0.000 0.248 107 Y C 0.175 176.156 175.900 0.135 0.000 1.170 107 Y CA -0.759 57.380 58.100 0.066 0.000 1.201 107 Y CB 0.026 38.525 38.460 0.064 0.000 1.232 107 Y HN 0.130 nan 8.280 nan 0.000 0.537 108 K N 0.375 120.808 120.400 0.054 0.000 2.570 108 K HA 0.484 4.804 4.320 0.000 0.000 0.256 108 K C -2.416 174.061 176.600 -0.206 0.000 0.939 108 K CA -0.489 55.816 56.287 0.031 0.000 0.833 108 K CB 1.524 34.097 32.500 0.122 0.000 1.318 108 K HN 0.020 nan 8.250 nan 0.000 0.433 109 Y N 0.880 121.180 120.300 0.001 0.000 2.462 109 Y HA 0.671 5.221 4.550 0.000 0.000 0.346 109 Y C 0.285 176.228 175.900 0.073 0.000 0.976 109 Y CA -0.450 57.666 58.100 0.028 0.000 1.044 109 Y CB 2.600 41.081 38.460 0.034 0.000 1.230 109 Y HN 0.653 nan 8.280 nan 0.000 0.455 110 S N 1.368 117.182 115.700 0.190 0.000 2.800 110 S HA 0.813 5.284 4.470 0.000 0.000 0.293 110 S C -2.240 172.379 174.600 0.032 0.000 1.209 110 S CA -0.511 57.709 58.200 0.033 0.000 0.884 110 S CB 1.077 64.334 63.200 0.095 0.000 1.244 110 S HN 0.673 nan 8.310 nan 0.000 0.540 111 Y N -1.704 118.588 120.300 -0.014 0.000 2.702 111 Y HA 0.695 5.245 4.550 0.000 0.000 0.336 111 Y C -0.321 175.468 175.900 -0.184 0.000 1.203 111 Y CA -0.886 57.148 58.100 -0.109 0.000 1.072 111 Y CB 0.160 38.523 38.460 -0.162 0.000 1.327 111 Y HN 0.811 nan 8.280 nan 0.000 0.456 112 G N 0.456 109.165 108.800 -0.152 0.000 2.476 112 G HA2 0.565 4.525 3.960 0.000 0.000 0.269 112 G HA3 0.565 4.525 3.960 0.000 0.000 0.269 112 G C -0.508 174.047 174.900 -0.575 0.000 1.195 112 G CA 0.118 44.926 45.100 -0.485 0.000 0.843 112 G HN 1.164 nan 8.290 nan 0.000 0.545 113 T N -2.143 112.373 114.554 -0.063 0.000 2.669 113 T HA 0.801 5.151 4.350 0.000 0.000 0.283 113 T C -0.520 174.374 174.700 0.324 0.000 1.019 113 T CA -0.389 61.839 62.100 0.213 0.000 1.039 113 T CB 1.789 70.798 68.868 0.235 0.000 1.374 113 T HN 1.526 nan 8.240 nan 0.000 0.523 114 A N 0.309 123.280 122.820 0.251 0.000 2.422 114 A HA 0.762 5.082 4.320 0.000 0.000 0.302 114 A C -0.881 176.799 177.584 0.159 0.000 1.041 114 A CA -0.887 51.262 52.037 0.186 0.000 0.708 114 A CB 0.855 19.934 19.000 0.130 0.000 1.257 114 A HN 0.856 nan 8.150 nan 0.000 0.414 115 I N 3.309 123.950 120.570 0.118 0.000 2.315 115 I HA 0.448 4.618 4.170 0.000 0.000 0.291 115 I C 0.059 176.234 176.117 0.096 0.000 1.006 115 I CA -0.369 60.990 61.300 0.099 0.000 1.265 115 I CB 1.329 39.369 38.000 0.067 0.000 1.387 115 I HN 0.614 nan 8.210 nan 0.000 0.475 116 V N 3.733 123.707 119.914 0.100 0.000 3.145 116 V HA 0.592 4.712 4.120 0.000 0.000 0.311 116 V C 0.042 176.172 176.094 0.059 0.000 1.238 116 V CA -1.291 61.062 62.300 0.090 0.000 1.066 116 V CB 1.534 33.438 31.823 0.134 0.000 1.144 116 V HN 0.586 nan 8.190 nan 0.000 0.465 117 R N 0.428 120.957 120.500 0.047 0.000 2.590 117 R HA 0.208 4.548 4.340 0.000 0.000 0.274 117 R C 1.188 177.499 176.300 0.019 0.000 1.061 117 R CA 0.104 56.222 56.100 0.030 0.000 1.081 117 R CB 0.537 30.852 30.300 0.025 0.000 0.984 117 R HN 0.854 nan 8.270 nan 0.000 0.448 118 K N 1.913 122.322 120.400 0.015 0.000 2.103 118 K HA -0.143 4.177 4.320 0.000 0.000 0.204 118 K C 1.053 177.652 176.600 -0.002 0.000 1.052 118 K CA 1.794 58.084 56.287 0.006 0.000 0.945 118 K CB 0.160 32.668 32.500 0.014 0.000 0.722 118 K HN 0.649 nan 8.250 nan 0.000 0.443 119 D N 0.742 121.144 120.400 0.004 0.000 2.149 119 D HA -0.170 4.470 4.640 0.000 0.000 0.201 119 D C 0.895 177.194 176.300 -0.001 0.000 0.972 119 D CA 1.387 55.388 54.000 0.002 0.000 0.835 119 D CB -0.205 40.599 40.800 0.006 0.000 0.966 119 D HN 0.422 nan 8.370 nan 0.000 0.476 120 D N -0.508 119.893 120.400 0.003 0.000 2.556 120 D HA 0.066 4.706 4.640 0.000 0.000 0.237 120 D C 0.948 177.254 176.300 0.010 0.000 1.296 120 D CA -0.565 53.438 54.000 0.005 0.000 0.807 120 D CB -0.701 40.106 40.800 0.010 0.000 1.084 120 D HN 0.198 nan 8.370 nan 0.000 0.510 121 L N 0.588 121.813 121.223 0.004 0.000 3.858 121 L HA -0.313 4.027 4.340 0.000 0.000 0.425 121 L C 0.019 176.936 176.870 0.079 0.000 1.177 121 L CA 0.550 55.403 54.840 0.021 0.000 0.943 121 L CB -2.443 39.591 42.059 -0.041 0.000 1.861 121 L HN 0.126 nan 8.230 nan 0.000 0.985 122 S N -1.720 114.012 115.700 0.053 0.000 3.473 122 S HA -0.233 4.237 4.470 0.000 0.000 0.339 122 S C 1.434 176.062 174.600 0.048 0.000 1.148 122 S CA 1.510 59.739 58.200 0.050 0.000 0.969 122 S CB -1.354 61.882 63.200 0.059 0.000 0.936 122 S HN 1.604 nan 8.310 nan 0.000 0.530 123 G N -0.224 108.604 108.800 0.046 0.000 2.203 123 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 123 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 123 G C -0.030 174.900 174.900 0.050 0.000 1.012 123 G CA 0.588 45.713 45.100 0.040 0.000 0.749 123 G HN 0.761 nan 8.290 nan 0.000 0.512 124 I N -0.796 119.827 120.570 0.088 0.000 2.377 124 I HA 0.393 4.563 4.170 0.000 0.000 0.293 124 I C 1.114 177.338 176.117 0.178 0.000 0.987 124 I CA -0.714 60.631 61.300 0.076 0.000 1.185 124 I CB 1.787 39.804 38.000 0.028 0.000 1.341 124 I HN 0.005 nan 8.210 nan 0.000 0.455 125 K N 2.246 122.685 120.400 0.065 0.000 2.306 125 K HA 0.159 4.479 4.320 0.000 0.000 0.200 125 K C 0.415 176.984 176.600 -0.053 0.000 1.083 125 K CA 0.612 56.956 56.287 0.096 0.000 0.959 125 K CB 0.736 33.266 32.500 0.050 0.000 0.994 125 K HN 0.818 nan 8.250 nan 0.000 0.492 126 T N -2.615 111.859 114.554 -0.133 0.000 2.838 126 T HA 0.260 4.610 4.350 0.000 0.000 0.292 126 T C 0.745 175.275 174.700 -0.283 0.000 1.113 126 T CA -0.778 61.202 62.100 -0.199 0.000 1.008 126 T CB 1.115 69.913 68.868 -0.116 0.000 1.259 126 T HN -0.182 nan 8.240 nan 0.000 0.520 127 L N 0.784 121.772 121.223 -0.392 0.000 2.129 127 L HA 0.052 4.392 4.340 0.000 0.000 0.212 127 L C 2.751 179.279 176.870 -0.570 0.000 1.087 127 L CA 1.769 56.214 54.840 -0.658 0.000 0.757 127 L CB -0.798 40.579 42.059 -1.136 0.000 0.896 127 L HN 0.848 nan 8.230 nan 0.000 0.434 128 K N -0.299 119.930 120.400 -0.285 0.000 2.211 128 K HA -0.193 4.127 4.320 0.000 0.000 0.204 128 K C 1.030 177.622 176.600 -0.014 0.000 1.047 128 K CA 1.383 57.670 56.287 -0.000 0.000 0.935 128 K CB -0.047 32.480 32.500 0.045 0.000 0.728 128 K HN 0.350 nan 8.250 nan 0.000 0.452 129 D N 0.583 120.936 120.400 -0.078 0.000 2.363 129 D HA -0.063 4.577 4.640 0.000 0.000 0.226 129 D C 1.259 177.534 176.300 -0.042 0.000 1.020 129 D CA 0.318 54.290 54.000 -0.045 0.000 0.892 129 D CB 0.283 41.055 40.800 -0.046 0.000 0.900 129 D HN 0.165 nan 8.370 nan 0.000 0.531 130 L N 0.711 121.897 121.223 -0.062 0.000 2.291 130 L HA -0.022 4.318 4.340 0.000 0.000 0.214 130 L C 1.198 178.076 176.870 0.013 0.000 1.120 130 L CA 0.654 55.472 54.840 -0.036 0.000 0.799 130 L CB -0.542 41.479 42.059 -0.063 0.000 0.925 130 L HN -0.136 nan 8.230 nan 0.000 0.446 131 K N 0.130 120.550 120.400 0.035 0.000 2.466 131 K HA 0.173 4.493 4.320 0.000 0.000 0.278 131 K C 1.215 177.827 176.600 0.019 0.000 1.048 131 K CA 0.910 57.219 56.287 0.037 0.000 1.088 131 K CB -0.142 32.382 32.500 0.041 0.000 0.884 131 K HN 0.317 nan 8.250 nan 0.000 0.478 132 G N 3.309 112.118 108.800 0.015 0.000 2.253 132 G HA2 -0.226 3.734 3.960 0.000 0.000 0.251 132 G HA3 -0.226 3.734 3.960 0.000 0.000 0.251 132 G C -0.237 174.667 174.900 0.006 0.000 0.998 132 G CA 0.006 45.111 45.100 0.008 0.000 0.621 132 G HN 0.561 nan 8.290 nan 0.000 0.524 133 K N 1.093 121.498 120.400 0.008 0.000 2.237 133 K HA 0.363 4.683 4.320 0.000 0.000 0.270 133 K C 0.399 177.004 176.600 0.008 0.000 1.015 133 K CA -0.251 56.041 56.287 0.008 0.000 0.949 133 K CB 0.863 33.367 32.500 0.007 0.000 0.976 133 K HN 0.335 nan 8.250 nan 0.000 0.472 134 K N 1.443 121.846 120.400 0.005 0.000 2.284 134 K HA 0.256 4.576 4.320 0.000 0.000 0.287 134 K C -0.322 176.289 176.600 0.018 0.000 1.081 134 K CA -0.278 56.009 56.287 -0.000 0.000 0.910 134 K CB 0.939 33.428 32.500 -0.018 0.000 1.088 134 K HN 0.545 nan 8.250 nan 0.000 0.478 135 A N 2.684 125.521 122.820 0.029 0.000 2.260 135 A HA 0.626 4.946 4.320 0.000 0.000 0.314 135 A C -0.299 177.334 177.584 0.082 0.000 1.257 135 A CA -0.566 51.506 52.037 0.059 0.000 0.871 135 A CB 0.831 19.867 19.000 0.060 0.000 1.166 135 A HN 0.753 nan 8.150 nan 0.000 0.522 136 A N 1.880 124.780 122.820 0.134 0.000 2.281 136 A HA 1.011 5.331 4.320 0.000 0.000 0.329 136 A C 0.503 178.273 177.584 0.310 0.000 1.122 136 A CA 0.021 52.191 52.037 0.221 0.000 0.850 136 A CB 1.156 20.331 19.000 0.291 0.000 1.207 136 A HN 2.631 nan 8.150 nan 0.000 0.495 140 T N 1.861 116.475 114.554 0.099 0.000 3.298 140 T HA 0.569 4.919 4.350 0.000 0.000 0.318 140 T C -0.613 174.140 174.700 0.088 0.000 1.165 140 T CA 0.437 62.586 62.100 0.083 0.000 1.557 140 T CB 0.571 69.478 68.868 0.065 0.000 0.898 140 T HN 1.271 nan 8.240 nan 0.000 0.585 141 T N -2.255 112.362 114.554 0.105 0.000 2.841 141 T HA 0.533 4.883 4.350 0.000 0.000 0.296 141 T C 1.167 175.898 174.700 0.051 0.000 1.166 141 T CA -0.546 61.614 62.100 0.100 0.000 1.007 141 T CB 1.563 70.554 68.868 0.205 0.000 1.253 141 T HN -0.036 nan 8.240 nan 0.000 0.511 142 V N 0.526 120.403 119.914 -0.062 0.000 2.568 142 V HA 0.066 4.186 4.120 0.000 0.000 0.253 142 V C 0.557 176.587 176.094 -0.106 0.000 1.072 142 V CA 1.286 63.509 62.300 -0.127 0.000 1.084 142 V CB -1.316 30.368 31.823 -0.232 0.000 0.676 142 V HN 0.745 nan 8.190 nan 0.000 0.469 146 V N 1.525 121.474 119.914 0.059 0.000 2.358 146 V HA -0.163 3.957 4.120 0.000 0.000 0.246 146 V C 2.395 178.553 176.094 0.106 0.000 1.047 146 V CA 2.205 64.540 62.300 0.059 0.000 1.035 146 V CB -0.507 31.284 31.823 -0.053 0.000 0.658 146 V HN 0.413 nan 8.190 nan 0.000 0.452 147 A N 0.221 123.082 122.820 0.069 0.000 1.877 147 A HA -0.224 4.096 4.320 0.000 0.000 0.216 147 A C 2.389 180.023 177.584 0.082 0.000 1.186 147 A CA 1.843 53.922 52.037 0.071 0.000 0.620 147 A CB -0.475 18.565 19.000 0.066 0.000 0.822 147 A HN 0.509 nan 8.150 nan 0.000 0.443 148 R N -0.548 119.986 120.500 0.056 0.000 2.075 148 R HA -0.107 4.233 4.340 0.000 0.000 0.232 148 R C 2.342 178.644 176.300 0.003 0.000 1.126 148 R CA 1.441 57.559 56.100 0.030 0.000 0.963 148 R CB -0.357 29.955 30.300 0.020 0.000 0.858 148 R HN 0.597 nan 8.270 nan 0.000 0.435 149 K N 0.302 120.688 120.400 -0.022 0.000 2.160 149 K HA -0.187 4.133 4.320 0.000 0.000 0.206 149 K C 0.880 177.333 176.600 -0.246 0.000 1.047 149 K CA 1.501 57.703 56.287 -0.141 0.000 0.930 149 K CB 0.001 32.386 32.500 -0.193 0.000 0.720 149 K HN 0.199 nan 8.250 nan 0.000 0.450 150 Y N -0.594 119.675 120.300 -0.052 0.000 2.468 150 Y HA 0.198 4.748 4.550 0.000 0.000 0.268 150 Y C 1.192 177.068 175.900 -0.040 0.000 1.177 150 Y CA 0.451 58.519 58.100 -0.054 0.000 1.265 150 Y CB 1.079 39.492 38.460 -0.079 0.000 1.103 150 Y HN 0.320 nan 8.280 nan 0.000 0.522 151 G N -0.049 108.789 108.800 0.064 0.000 2.141 151 G HA2 -0.203 3.757 3.960 0.000 0.000 0.242 151 G HA3 -0.203 3.757 3.960 0.000 0.000 0.242 151 G C 0.364 175.288 174.900 0.038 0.000 0.982 151 G CA -0.113 45.010 45.100 0.038 0.000 0.662 151 G HN 0.593 nan 8.290 nan 0.000 0.527 152 A N -0.105 122.744 122.820 0.049 0.000 2.445 152 A HA 0.587 4.907 4.320 0.000 0.000 0.242 152 A C 0.655 178.252 177.584 0.022 0.000 1.075 152 A CA 0.423 52.480 52.037 0.034 0.000 0.777 152 A CB 0.327 19.350 19.000 0.038 0.000 1.013 152 A HN 0.424 nan 8.150 nan 0.000 0.493 153 K N 1.657 122.064 120.400 0.012 0.000 2.284 153 K HA 0.161 4.481 4.320 0.000 0.000 0.287 153 K C -0.095 176.506 176.600 0.002 0.000 1.081 153 K CA -0.001 56.287 56.287 0.002 0.000 0.910 153 K CB 0.890 33.386 32.500 -0.007 0.000 1.088 153 K HN 0.800 nan 8.250 nan 0.000 0.478 154 E N 3.001 123.203 120.200 0.004 0.000 2.316 154 E HA 0.128 4.478 4.350 0.000 0.000 0.275 154 E C -1.031 175.557 176.600 -0.021 0.000 1.029 154 E CA -0.488 55.917 56.400 0.009 0.000 0.871 154 E CB 0.782 30.496 29.700 0.022 0.000 1.022 154 E HN 0.172 nan 8.360 nan 0.000 0.418 155 V N 6.005 125.898 119.914 -0.035 0.000 2.604 155 V HA 0.438 4.558 4.120 0.000 0.000 0.305 155 V C -0.333 175.689 176.094 -0.121 0.000 1.043 155 V CA -0.873 61.355 62.300 -0.119 0.000 0.888 155 V CB 1.696 33.404 31.823 -0.191 0.000 0.995 155 V HN 0.619 nan 8.190 nan 0.000 0.429 156 I N 2.998 123.464 120.570 -0.174 0.000 2.689 156 I HA 0.493 4.663 4.170 0.000 0.000 0.299 156 I C -0.967 175.011 176.117 -0.231 0.000 1.059 156 I CA -0.923 60.325 61.300 -0.085 0.000 1.055 156 I CB 2.170 40.176 38.000 0.009 0.000 1.243 156 I HN 0.520 nan 8.210 nan 0.000 0.425 157 Y N 2.155 122.418 120.300 -0.063 0.000 2.323 157 Y HA 0.143 4.693 4.550 0.000 0.000 0.331 157 Y C 1.203 177.090 175.900 -0.022 0.000 1.092 157 Y CA -0.201 57.846 58.100 -0.089 0.000 1.150 157 Y CB 1.111 39.460 38.460 -0.184 0.000 1.200 157 Y HN 0.621 nan 8.280 nan 0.000 0.472 158 D N 1.505 121.973 120.400 0.113 0.000 2.078 158 D HA -0.190 4.450 4.640 0.000 0.000 0.193 158 D C -0.004 176.356 176.300 0.099 0.000 0.990 158 D CA 1.707 55.754 54.000 0.078 0.000 0.827 158 D CB 0.190 41.018 40.800 0.046 0.000 0.975 158 D HN 0.487 nan 8.370 nan 0.000 0.451 159 N N -0.770 117.997 118.700 0.111 0.000 2.875 159 N HA 0.481 5.221 4.740 0.000 0.000 0.253 159 N C -2.005 173.544 175.510 0.064 0.000 1.296 159 N CA -0.024 53.076 53.050 0.083 0.000 0.816 159 N CB 1.207 39.727 38.487 0.055 0.000 1.504 159 N HN 0.244 nan 8.380 nan 0.000 0.582 160 A N 1.195 124.041 122.820 0.043 0.000 2.556 160 A HA 0.772 5.092 4.320 0.000 0.000 0.294 160 A C 0.025 177.601 177.584 -0.013 0.000 1.091 160 A CA -0.513 51.490 52.037 -0.057 0.000 0.704 160 A CB 0.727 19.529 19.000 -0.330 0.000 1.300 160 A HN 0.542 nan 8.150 nan 0.000 0.406 161 T N -0.762 113.776 114.554 -0.028 0.000 2.828 161 T HA 0.236 4.586 4.350 0.000 0.000 0.290 161 T C 0.789 175.514 174.700 0.042 0.000 1.019 161 T CA 0.206 62.309 62.100 0.005 0.000 1.031 161 T CB 0.309 69.173 68.868 -0.007 0.000 1.001 161 T HN 0.530 nan 8.240 nan 0.000 0.531 162 N N 0.239 118.933 118.700 -0.009 0.000 2.166 162 N HA -0.097 4.643 4.740 0.000 0.000 0.186 162 N C 1.787 177.265 175.510 -0.052 0.000 1.019 162 N CA 1.231 54.220 53.050 -0.102 0.000 0.856 162 N CB -0.243 38.158 38.487 -0.143 0.000 0.993 162 N HN 0.854 nan 8.380 nan 0.000 0.426 163 E N 0.532 120.693 120.200 -0.064 0.000 2.118 163 E HA -0.298 4.052 4.350 0.000 0.000 0.195 163 E C 1.766 178.259 176.600 -0.178 0.000 0.992 163 E CA 1.001 57.289 56.400 -0.187 0.000 0.804 163 E CB 0.030 29.685 29.700 -0.076 0.000 0.741 163 E HN 0.243 nan 8.360 nan 0.000 0.458 164 Q N -0.456 119.281 119.800 -0.106 0.000 2.234 164 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 164 Q C 1.458 177.342 176.000 -0.195 0.000 0.980 164 Q CA 1.502 57.208 55.803 -0.162 0.000 0.869 164 Q CB -0.321 28.274 28.738 -0.238 0.000 0.912 164 Q HN 0.420 nan 8.270 nan 0.000 0.436 165 Y N -0.256 119.838 120.300 -0.344 0.000 2.145 165 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 165 Y C 1.915 177.739 175.900 -0.126 0.000 1.145 165 Y CA 1.445 59.408 58.100 -0.229 0.000 1.148 165 Y CB -0.345 38.010 38.460 -0.175 0.000 0.981 165 Y HN 0.099 nan 8.280 nan 0.000 0.507 166 L N -0.288 120.921 121.223 -0.023 0.000 2.046 166 L HA -0.231 4.109 4.340 0.000 0.000 0.208 166 L C 2.293 179.101 176.870 -0.104 0.000 1.077 166 L CA 1.491 56.265 54.840 -0.111 0.000 0.747 166 L CB -0.602 41.268 42.059 -0.315 0.000 0.896 166 L HN 0.166 nan 8.230 nan 0.000 0.432 167 K N -0.037 120.285 120.400 -0.130 0.000 2.097 167 K HA -0.164 4.156 4.320 0.000 0.000 0.206 167 K C 1.607 178.190 176.600 -0.029 0.000 1.049 167 K CA 1.373 57.611 56.287 -0.081 0.000 0.933 167 K CB -0.209 32.242 32.500 -0.081 0.000 0.717 167 K HN 0.266 nan 8.250 nan 0.000 0.442 168 D N 0.518 120.913 120.400 -0.009 0.000 2.219 168 D HA -0.090 4.550 4.640 0.000 0.000 0.205 168 D C 1.871 178.190 176.300 0.032 0.000 0.970 168 D CA 0.593 54.612 54.000 0.031 0.000 0.851 168 D CB 0.020 40.880 40.800 0.099 0.000 0.943 168 D HN -0.076 nan 8.370 nan 0.000 0.488 169 V N 1.024 120.957 119.914 0.030 0.000 2.323 169 V HA -0.154 3.966 4.120 0.000 0.000 0.244 169 V C 2.485 178.590 176.094 0.019 0.000 1.041 169 V CA 1.587 63.907 62.300 0.033 0.000 1.025 169 V CB -0.646 31.202 31.823 0.040 0.000 0.656 169 V HN 0.169 nan 8.190 nan 0.000 0.451 170 A N 1.806 124.629 122.820 0.005 0.000 1.940 170 A HA -0.242 4.078 4.320 0.000 0.000 0.219 170 A C 1.820 179.408 177.584 0.007 0.000 1.176 170 A CA 2.315 54.354 52.037 0.004 0.000 0.631 170 A CB -0.761 18.234 19.000 -0.008 0.000 0.814 170 A HN 0.810 nan 8.150 nan 0.000 0.446 171 N N -2.151 116.553 118.700 0.006 0.000 2.336 171 N HA 0.329 5.069 4.740 0.000 0.000 0.189 171 N C 0.927 176.442 175.510 0.009 0.000 1.113 171 N CA 1.111 54.166 53.050 0.007 0.000 0.858 171 N CB 0.094 38.584 38.487 0.005 0.000 0.970 171 N HN 0.736 nan 8.380 nan 0.000 0.471 172 G N 0.334 109.141 108.800 0.011 0.000 2.176 172 G HA2 -0.373 3.587 3.960 0.000 0.000 0.253 172 G HA3 -0.373 3.587 3.960 0.000 0.000 0.253 172 G C 0.961 175.865 174.900 0.007 0.000 0.979 172 G CA 0.277 45.384 45.100 0.010 0.000 0.641 172 G HN 0.456 nan 8.290 nan 0.000 0.530 173 R N 0.646 121.152 120.500 0.009 0.000 2.092 173 R HA 0.095 4.435 4.340 0.000 0.000 0.231 173 R C 1.707 178.004 176.300 -0.005 0.000 1.119 173 R CA 2.095 58.196 56.100 0.002 0.000 0.970 173 R CB -0.110 30.197 30.300 0.013 0.000 0.864 173 R HN 0.665 nan 8.270 nan 0.000 0.440 174 T N -3.854 110.707 114.554 0.012 0.000 2.858 174 T HA 0.297 4.647 4.350 0.000 0.000 0.285 174 T C -0.142 174.573 174.700 0.025 0.000 1.052 174 T CA -1.029 61.079 62.100 0.013 0.000 1.009 174 T CB 1.827 70.715 68.868 0.033 0.000 1.241 174 T HN -0.114 nan 8.240 nan 0.000 0.542 175 D N -0.861 119.557 120.400 0.030 0.000 2.482 175 D HA 0.325 4.965 4.640 0.000 0.000 0.251 175 D C 0.137 176.466 176.300 0.049 0.000 1.073 175 D CA 0.362 54.383 54.000 0.035 0.000 0.892 175 D CB 1.405 42.220 40.800 0.026 0.000 1.202 175 D HN 0.392 nan 8.370 nan 0.000 0.496 176 V N 0.669 120.618 119.914 0.057 0.000 3.147 176 V HA 0.459 4.579 4.120 0.000 0.000 0.299 176 V C -1.955 174.194 176.094 0.091 0.000 1.302 176 V CA -0.721 61.621 62.300 0.069 0.000 1.015 176 V CB 2.832 34.686 31.823 0.051 0.000 1.086 176 V HN -0.090 nan 8.190 nan 0.000 0.437 177 I N 5.598 126.227 120.570 0.098 0.000 2.468 177 I HA 0.424 4.594 4.170 0.000 0.000 0.285 177 I C -1.346 174.828 176.117 0.095 0.000 1.039 177 I CA -0.617 60.749 61.300 0.110 0.000 1.074 177 I CB 1.809 39.875 38.000 0.109 0.000 1.228 177 I HN 0.363 nan 8.210 nan 0.000 0.436 178 L N 6.634 127.925 121.223 0.113 0.000 2.289 178 L HA 0.568 4.908 4.340 0.000 0.000 0.285 178 L C -0.066 176.792 176.870 -0.021 0.000 1.049 178 L CA 0.231 55.168 54.840 0.162 0.000 0.804 178 L CB 0.757 42.975 42.059 0.264 0.000 1.195 178 L HN 0.581 nan 8.230 nan 0.000 0.428 179 N N 0.315 118.884 118.700 -0.219 0.000 3.227 179 N HA 0.134 4.874 4.740 0.000 0.000 0.241 179 N C -1.664 173.470 175.510 -0.627 0.000 1.480 179 N CA -0.747 51.832 53.050 -0.785 0.000 0.886 179 N CB 1.119 39.381 38.487 -0.375 0.000 1.406 179 N HN 0.544 nan 8.380 nan 0.000 0.514 180 D N -0.012 120.025 120.400 -0.606 0.000 2.488 180 D HA -0.008 4.632 4.640 0.000 0.000 0.238 180 D C 1.107 177.344 176.300 -0.104 0.000 1.138 180 D CA 0.170 54.078 54.000 -0.154 0.000 0.873 180 D CB 0.349 41.150 40.800 0.003 0.000 1.183 180 D HN 0.415 nan 8.370 nan 0.000 0.458 181 Y N 4.407 124.546 120.300 -0.269 0.000 2.053 181 Y HA -0.333 4.217 4.550 0.000 0.000 0.277 181 Y C 1.134 176.841 175.900 -0.322 0.000 1.159 181 Y CA 1.788 59.663 58.100 -0.375 0.000 1.125 181 Y CB -0.752 37.248 38.460 -0.766 0.000 0.969 181 Y HN 0.648 nan 8.280 nan 0.000 0.492 182 Y N 0.044 120.091 120.300 -0.422 0.000 2.165 182 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 182 Y C 2.585 178.375 175.900 -0.183 0.000 1.155 182 Y CA 1.708 59.549 58.100 -0.431 0.000 1.164 182 Y CB -0.901 37.345 38.460 -0.357 0.000 0.978 182 Y HN 0.166 nan 8.280 nan 0.000 0.513 183 L N -0.438 120.810 121.223 0.042 0.000 2.131 183 L HA -0.258 4.082 4.340 0.000 0.000 0.210 183 L C 2.299 179.153 176.870 -0.026 0.000 1.092 183 L CA 1.383 56.241 54.840 0.030 0.000 0.759 183 L CB -0.583 41.479 42.059 0.005 0.000 0.903 183 L HN 0.341 nan 8.230 nan 0.000 0.435 184 Q N -0.585 119.162 119.800 -0.089 0.000 2.172 184 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 184 Q C 2.266 178.221 176.000 -0.075 0.000 0.964 184 Q CA 1.918 57.682 55.803 -0.066 0.000 0.855 184 Q CB -0.190 28.523 28.738 -0.041 0.000 0.918 184 Q HN 0.653 nan 8.270 nan 0.000 0.444 185 T N -0.643 113.793 114.554 -0.196 0.000 2.867 185 T HA -0.058 4.293 4.350 0.000 0.000 0.268 185 T C 1.925 176.605 174.700 -0.034 0.000 1.057 185 T CA 0.632 62.634 62.100 -0.163 0.000 1.136 185 T CB -0.299 68.380 68.868 -0.314 0.000 0.874 185 T HN 0.136 nan 8.240 nan 0.000 0.466 186 L N 0.729 121.953 121.223 0.001 0.000 2.141 186 L HA 0.108 4.448 4.340 0.000 0.000 0.209 186 L C 3.295 180.211 176.870 0.076 0.000 1.094 186 L CA 0.958 55.826 54.840 0.046 0.000 0.763 186 L CB -0.758 41.339 42.059 0.064 0.000 0.908 186 L HN 0.382 nan 8.230 nan 0.000 0.437 187 A N 0.130 123.002 122.820 0.088 0.000 1.873 187 A HA -0.161 4.159 4.320 0.000 0.000 0.215 187 A C 2.120 179.840 177.584 0.226 0.000 1.186 187 A CA 1.334 53.474 52.037 0.173 0.000 0.616 187 A CB -0.521 18.539 19.000 0.100 0.000 0.823 187 A HN 0.245 nan 8.150 nan 0.000 0.442 188 L N -0.361 120.936 121.223 0.123 0.000 2.093 188 L HA -0.078 4.262 4.340 0.000 0.000 0.208 188 L C 2.910 179.833 176.870 0.089 0.000 1.085 188 L CA 1.773 56.681 54.840 0.115 0.000 0.755 188 L CB -0.843 41.256 42.059 0.066 0.000 0.904 188 L HN 0.397 nan 8.230 nan 0.000 0.435 189 A N -0.989 121.861 122.820 0.050 0.000 1.969 189 A HA -0.024 4.296 4.320 0.000 0.000 0.218 189 A C 2.420 179.977 177.584 -0.045 0.000 1.169 189 A CA 1.438 53.480 52.037 0.009 0.000 0.635 189 A CB -0.648 18.354 19.000 0.004 0.000 0.810 189 A HN 0.359 nan 8.150 nan 0.000 0.445 190 A N -1.658 121.120 122.820 -0.069 0.000 2.016 190 A HA 0.347 4.667 4.320 0.000 0.000 0.217 190 A C 0.473 177.679 177.584 -0.632 0.000 1.162 190 A CA 0.519 52.354 52.037 -0.337 0.000 0.662 190 A CB -0.213 18.568 19.000 -0.364 0.000 0.812 190 A HN 0.430 nan 8.150 nan 0.000 0.450 191 F N -0.384 119.565 119.950 -0.002 0.000 2.584 191 F HA 0.305 4.832 4.527 0.000 0.000 0.328 191 F C -1.913 173.889 175.800 0.004 0.000 1.407 191 F CA -1.798 56.202 58.000 -0.000 0.000 1.145 191 F CB 1.457 40.458 39.000 0.002 0.000 1.440 191 F HN 0.057 nan 8.300 nan 0.000 0.580 192 P HA -0.046 nan 4.420 nan 0.000 0.249 192 P C 0.306 177.647 177.300 0.068 0.000 1.241 192 P CA 0.874 64.015 63.100 0.068 0.000 0.781 192 P CB 0.275 31.990 31.700 0.026 0.000 1.088 193 D N -1.431 119.025 120.400 0.093 0.000 2.454 193 D HA 0.038 4.678 4.640 0.000 0.000 0.214 193 D C 0.856 177.203 176.300 0.079 0.000 1.088 193 D CA -0.082 53.963 54.000 0.074 0.000 0.855 193 D CB -0.387 40.453 40.800 0.066 0.000 1.025 193 D HN 0.170 nan 8.370 nan 0.000 0.502 194 L N 1.138 122.426 121.223 0.109 0.000 2.472 194 L HA 0.114 4.454 4.340 0.000 0.000 0.260 194 L C 0.783 177.680 176.870 0.046 0.000 1.209 194 L CA -0.433 54.449 54.840 0.069 0.000 0.817 194 L CB 0.347 42.435 42.059 0.048 0.000 1.106 194 L HN -0.105 nan 8.230 nan 0.000 0.479 195 N N 2.757 121.474 118.700 0.027 0.000 3.254 195 N HA 0.231 4.971 4.740 0.000 0.000 0.308 195 N C -0.870 174.653 175.510 0.022 0.000 1.281 195 N CA -0.114 52.950 53.050 0.023 0.000 1.212 195 N CB -0.538 37.959 38.487 0.017 0.000 1.478 195 N HN 0.439 nan 8.380 nan 0.000 0.548 196 I N -3.185 117.403 120.570 0.029 0.000 3.074 196 I HA 0.754 4.924 4.170 0.000 0.000 0.310 196 I C -0.481 175.660 176.117 0.040 0.000 1.153 196 I CA -0.849 60.471 61.300 0.032 0.000 0.993 196 I CB 2.328 40.342 38.000 0.025 0.000 1.237 196 I HN -0.024 nan 8.210 nan 0.000 0.443 197 T N 2.417 116.998 114.554 0.046 0.000 2.775 197 T HA 0.483 4.833 4.350 0.000 0.000 0.320 197 T C -1.640 173.103 174.700 0.071 0.000 1.597 197 T CA -0.540 61.590 62.100 0.049 0.000 1.022 197 T CB 1.500 70.383 68.868 0.026 0.000 1.485 197 T HN 0.580 nan 8.240 nan 0.000 0.494 198 I N 3.638 124.261 120.570 0.088 0.000 2.325 198 I HA 0.256 4.426 4.170 0.000 0.000 0.291 198 I C 0.764 176.961 176.117 0.134 0.000 1.019 198 I CA -0.758 60.623 61.300 0.135 0.000 1.302 198 I CB 0.709 38.818 38.000 0.182 0.000 1.401 198 I HN 0.631 nan 8.210 nan 0.000 0.485 199 H N 9.731 128.843 119.070 0.071 0.000 3.125 199 H HA 0.012 4.568 4.556 0.000 0.000 0.310 199 H C -1.515 173.838 175.328 0.041 0.000 0.980 199 H CA -0.858 55.219 56.048 0.048 0.000 1.422 199 H CB 1.275 31.062 29.762 0.042 0.000 1.432 199 H HN 0.426 nan 8.280 nan 0.000 0.577 200 P HA -0.091 nan 4.420 nan 0.000 0.221 200 P C 0.327 177.699 177.300 0.120 0.000 1.150 200 P CA 0.981 64.106 63.100 0.043 0.000 0.800 200 P CB 0.649 32.319 31.700 -0.050 0.000 0.787 201 D N -0.490 120.097 120.400 0.312 0.000 2.388 201 D HA 0.138 4.778 4.640 0.000 0.000 0.208 201 D C 1.027 177.362 176.300 0.057 0.000 1.035 201 D CA 0.078 54.175 54.000 0.160 0.000 0.875 201 D CB 0.509 41.409 40.800 0.166 0.000 0.984 201 D HN 0.265 nan 8.370 nan 0.000 0.508 202 I N 1.955 122.563 120.570 0.064 0.000 2.363 202 I HA 0.102 4.273 4.170 0.000 0.000 0.292 202 I C 0.013 176.150 176.117 0.033 0.000 1.075 202 I CA 0.272 61.553 61.300 -0.030 0.000 1.333 202 I CB 0.328 38.246 38.000 -0.138 0.000 1.415 202 I HN -0.442 nan 8.210 nan 0.000 0.502 203 K N 7.529 127.907 120.400 -0.037 0.000 2.565 203 K HA 0.498 4.818 4.320 0.000 0.000 0.249 203 K C -1.386 175.148 176.600 -0.110 0.000 0.958 203 K CA -0.702 55.430 56.287 -0.259 0.000 0.806 203 K CB 2.152 34.258 32.500 -0.657 0.000 1.194 203 K HN 0.464 nan 8.250 nan 0.000 0.434 207 N N -0.131 118.628 118.700 0.098 0.000 2.825 207 N HA 0.758 5.498 4.740 0.000 0.000 0.253 207 N C -1.302 174.213 175.510 0.010 0.000 1.426 207 N CA -1.041 52.031 53.050 0.036 0.000 0.851 207 N CB 2.286 40.788 38.487 0.026 0.000 1.470 207 N HN 0.673 nan 8.380 nan 0.000 0.517 208 K N -0.817 119.517 120.400 -0.109 0.000 2.546 208 K HA 0.595 4.915 4.320 0.000 0.000 0.264 208 K C -1.580 174.839 176.600 -0.300 0.000 0.937 208 K CA -0.879 55.236 56.287 -0.287 0.000 0.833 208 K CB 1.858 34.062 32.500 -0.493 0.000 1.378 208 K HN 0.500 nan 8.250 nan 0.000 0.432 209 Q N 0.241 119.845 119.800 -0.326 0.000 2.399 209 Q HA 0.864 5.204 4.340 0.000 0.000 0.276 209 Q C -1.306 174.370 176.000 -0.540 0.000 1.098 209 Q CA -0.640 54.996 55.803 -0.279 0.000 0.827 209 Q CB 2.464 31.161 28.738 -0.069 0.000 1.386 209 Q HN 0.901 nan 8.270 nan 0.000 0.443 210 A N 0.297 122.825 122.820 -0.488 0.000 2.564 210 A HA 0.664 4.984 4.320 0.000 0.000 0.291 210 A C -1.914 175.570 177.584 -0.166 0.000 1.102 210 A CA -0.716 50.859 52.037 -0.770 0.000 0.660 210 A CB 0.598 19.359 19.000 -0.399 0.000 1.283 210 A HN 0.581 nan 8.150 nan 0.000 0.430 211 L N 0.797 122.017 121.223 -0.004 0.000 2.426 211 L HA 0.554 4.894 4.340 0.000 0.000 0.271 211 L C -0.117 176.796 176.870 0.071 0.000 1.169 211 L CA 0.510 55.460 54.840 0.184 0.000 0.836 211 L CB 0.904 43.102 42.059 0.232 0.000 1.112 211 L HN 0.564 nan 8.230 nan 0.000 0.465 215 K N 0.976 121.376 120.400 0.000 0.000 2.089 215 K HA -0.146 4.174 4.320 0.000 0.000 0.210 215 K C 1.359 177.953 176.600 -0.010 0.000 1.048 215 K CA 2.738 59.007 56.287 -0.029 0.000 0.926 215 K CB -0.216 32.226 32.500 -0.097 0.000 0.714 215 K HN 0.555 nan 8.250 nan 0.000 0.448 216 S N -0.336 115.360 115.700 -0.008 0.000 2.481 216 S HA -0.035 4.435 4.470 0.000 0.000 0.231 216 S C 1.163 175.775 174.600 0.019 0.000 0.996 216 S CA 0.460 58.662 58.200 0.003 0.000 0.942 216 S CB -0.338 62.863 63.200 0.002 0.000 0.768 216 S HN 0.247 nan 8.310 nan 0.000 0.520 217 N N 1.994 120.710 118.700 0.027 0.000 3.115 217 N HA 0.360 5.100 4.740 0.000 0.000 0.305 217 N C 1.143 176.673 175.510 0.033 0.000 1.305 217 N CA 0.439 53.514 53.050 0.043 0.000 1.154 217 N CB -0.012 38.507 38.487 0.052 0.000 1.454 217 N HN 0.543 nan 8.380 nan 0.000 0.551 218 A N 0.593 123.426 122.820 0.021 0.000 1.940 218 A HA -0.142 4.178 4.320 0.000 0.000 0.219 218 A C 2.286 179.859 177.584 -0.018 0.000 1.176 218 A CA 1.746 53.785 52.037 0.004 0.000 0.631 218 A CB -0.526 18.475 19.000 0.001 0.000 0.814 218 A HN 0.460 nan 8.150 nan 0.000 0.446 219 A N -0.371 122.449 122.820 -0.001 0.000 1.873 219 A HA -0.127 4.193 4.320 0.000 0.000 0.218 219 A C 2.163 179.670 177.584 -0.129 0.000 1.193 219 A CA 1.933 53.944 52.037 -0.043 0.000 0.629 219 A CB -0.724 18.335 19.000 0.099 0.000 0.826 219 A HN 0.765 nan 8.150 nan 0.000 0.447 220 L N -0.310 120.926 121.223 0.022 0.000 2.056 220 L HA -0.177 4.163 4.340 0.000 0.000 0.207 220 L C 2.529 179.370 176.870 -0.049 0.000 1.078 220 L CA 2.584 57.447 54.840 0.039 0.000 0.749 220 L CB -0.790 41.363 42.059 0.157 0.000 0.901 220 L HN 0.621 nan 8.230 nan 0.000 0.433 221 Q N -0.282 119.504 119.800 -0.023 0.000 2.045 221 Q HA -0.319 4.021 4.340 0.000 0.000 0.206 221 Q C 2.374 178.341 176.000 -0.055 0.000 0.991 221 Q CA 2.433 58.226 55.803 -0.016 0.000 0.851 221 Q CB -0.200 28.540 28.738 0.004 0.000 0.911 221 Q HN 0.572 nan 8.270 nan 0.000 0.418 222 K N 0.256 120.597 120.400 -0.098 0.000 2.057 222 K HA -0.125 4.195 4.320 0.000 0.000 0.207 222 K C 0.621 177.114 176.600 -0.179 0.000 1.049 222 K CA 0.796 57.009 56.287 -0.123 0.000 0.931 222 K CB 0.120 32.535 32.500 -0.141 0.000 0.714 222 K HN -0.059 nan 8.250 nan 0.000 0.440 226 E N 1.205 121.387 120.200 -0.031 0.000 2.077 226 E HA -0.045 4.305 4.350 0.000 0.000 0.193 226 E C 1.627 178.223 176.600 -0.008 0.000 0.989 226 E CA 1.500 57.882 56.400 -0.031 0.000 0.800 226 E CB 0.082 29.741 29.700 -0.070 0.000 0.746 226 E HN 0.372 nan 8.360 nan 0.000 0.452 227 A N 0.588 123.405 122.820 -0.004 0.000 1.929 227 A HA -0.091 4.229 4.320 0.000 0.000 0.216 227 A C 2.133 179.735 177.584 0.030 0.000 1.176 227 A CA 0.784 52.830 52.037 0.014 0.000 0.628 227 A CB -0.489 18.521 19.000 0.018 0.000 0.816 227 A HN 0.260 nan 8.150 nan 0.000 0.444 228 L N -0.644 120.607 121.223 0.046 0.000 2.141 228 L HA -0.156 4.184 4.340 0.000 0.000 0.209 228 L C 2.567 179.479 176.870 0.070 0.000 1.094 228 L CA 1.684 56.568 54.840 0.073 0.000 0.763 228 L CB -0.313 41.819 42.059 0.121 0.000 0.908 228 L HN 0.460 nan 8.230 nan 0.000 0.437 229 K N 0.597 121.028 120.400 0.052 0.000 2.057 229 K HA -0.155 4.165 4.320 0.000 0.000 0.206 229 K C 1.181 177.806 176.600 0.041 0.000 1.050 229 K CA 0.708 57.023 56.287 0.047 0.000 0.935 229 K CB 0.097 32.616 32.500 0.032 0.000 0.715 229 K HN 0.240 nan 8.250 nan 0.000 0.439 233 K N 1.154 121.582 120.400 0.046 0.000 2.155 233 K HA -0.016 4.304 4.320 0.000 0.000 0.203 233 K C 0.652 177.272 176.600 0.032 0.000 1.052 233 K CA 1.700 58.009 56.287 0.035 0.000 0.948 233 K CB -0.161 32.356 32.500 0.029 0.000 0.728 233 K HN 0.637 nan 8.250 nan 0.000 0.448 234 D N -1.130 119.291 120.400 0.034 0.000 2.342 234 D HA 0.082 4.722 4.640 0.000 0.000 0.221 234 D C 0.872 177.192 176.300 0.034 0.000 1.101 234 D CA 0.349 54.367 54.000 0.030 0.000 0.837 234 D CB 0.404 41.220 40.800 0.027 0.000 0.938 234 D HN 0.197 nan 8.370 nan 0.000 0.508 235 G N -0.251 108.574 108.800 0.042 0.000 2.162 235 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 235 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 235 G C 1.318 176.253 174.900 0.058 0.000 0.976 235 G CA 0.542 45.671 45.100 0.048 0.000 0.655 235 G HN 0.331 nan 8.290 nan 0.000 0.533 236 S N -0.342 115.393 115.700 0.059 0.000 2.356 236 S HA -0.029 4.441 4.470 0.000 0.000 0.223 236 S C 2.381 177.041 174.600 0.099 0.000 1.032 236 S CA 1.504 59.742 58.200 0.064 0.000 1.005 236 S CB -0.191 63.036 63.200 0.046 0.000 0.867 236 S HN 0.315 nan 8.310 nan 0.000 0.449 237 L N 1.635 122.928 121.223 0.117 0.000 2.012 237 L HA -0.121 4.219 4.340 0.000 0.000 0.210 237 L C 2.621 179.635 176.870 0.239 0.000 1.073 237 L CA 1.799 56.758 54.840 0.199 0.000 0.748 237 L CB -1.710 40.470 42.059 0.201 0.000 0.891 237 L HN 0.277 nan 8.230 nan 0.000 0.431 238 T N -1.008 113.632 114.554 0.144 0.000 2.746 238 T HA -0.256 4.094 4.350 0.000 0.000 0.267 238 T C 1.946 176.706 174.700 0.100 0.000 1.039 238 T CA 1.597 63.756 62.100 0.099 0.000 1.142 238 T CB -0.120 68.786 68.868 0.064 0.000 0.866 238 T HN 0.278 nan 8.240 nan 0.000 0.444 239 K N 0.729 121.187 120.400 0.097 0.000 2.009 239 K HA -0.048 4.272 4.320 0.000 0.000 0.210 239 K C 2.257 178.925 176.600 0.112 0.000 1.049 239 K CA 1.237 57.570 56.287 0.077 0.000 0.929 239 K CB -0.325 32.210 32.500 0.059 0.000 0.714 239 K HN 0.279 nan 8.250 nan 0.000 0.440 240 L N 0.487 121.832 121.223 0.202 0.000 2.083 240 L HA -0.161 4.179 4.340 0.000 0.000 0.209 240 L C 2.714 179.887 176.870 0.505 0.000 1.083 240 L CA 1.200 56.249 54.840 0.349 0.000 0.752 240 L CB -0.458 41.821 42.059 0.367 0.000 0.899 240 L HN 0.303 nan 8.230 nan 0.000 0.433 241 S N 0.123 116.056 115.700 0.388 0.000 2.356 241 S HA -0.197 4.273 4.470 0.000 0.000 0.223 241 S C 2.008 176.689 174.600 0.135 0.000 1.032 241 S CA 1.360 59.632 58.200 0.120 0.000 1.005 241 S CB -0.024 63.082 63.200 -0.156 0.000 0.867 241 S HN 0.327 nan 8.310 nan 0.000 0.449 242 K N 0.639 121.082 120.400 0.070 0.000 2.152 242 K HA -0.170 4.150 4.320 0.000 0.000 0.206 242 K C 2.487 179.076 176.600 -0.018 0.000 1.048 242 K CA 1.522 57.826 56.287 0.028 0.000 0.933 242 K CB -0.238 32.270 32.500 0.012 0.000 0.721 242 K HN 0.548 nan 8.250 nan 0.000 0.447 243 Q N -0.057 119.700 119.800 -0.073 0.000 2.079 243 Q HA -0.132 4.209 4.340 0.000 0.000 0.200 243 Q C 1.311 177.055 176.000 -0.427 0.000 0.974 243 Q CA 1.488 57.117 55.803 -0.291 0.000 0.840 243 Q CB 0.112 28.573 28.738 -0.462 0.000 0.898 243 Q HN 0.267 nan 8.270 nan 0.000 0.430 244 F N -1.726 118.187 119.950 -0.061 0.000 2.714 244 F HA 0.164 4.691 4.527 0.000 0.000 0.294 244 F C 0.428 175.886 175.800 -0.570 0.000 1.120 244 F CA 0.099 57.932 58.000 -0.278 0.000 1.398 244 F CB 0.628 39.444 39.000 -0.307 0.000 1.120 244 F HN -0.029 nan 8.300 nan 0.000 0.589 245 F N 0.101 120.019 119.950 -0.053 0.000 2.908 245 F HA 0.268 4.795 4.527 0.000 0.000 0.328 245 F C 0.547 176.291 175.800 -0.094 0.000 1.211 245 F CA -0.980 56.936 58.000 -0.139 0.000 1.291 245 F CB -0.547 38.273 39.000 -0.300 0.000 0.962 245 F HN -0.170 nan 8.300 nan 0.000 0.505 246 N N 2.522 121.242 118.700 0.034 0.000 2.688 246 N HA -0.293 4.447 4.740 0.000 0.000 0.258 246 N C 0.279 175.808 175.510 0.032 0.000 1.016 246 N CA 0.932 53.994 53.050 0.020 0.000 0.747 246 N CB -0.400 38.101 38.487 0.023 0.000 0.895 246 N HN 0.303 nan 8.380 nan 0.000 0.543 247 K N -4.718 115.696 120.400 0.023 0.000 3.553 247 K HA -0.187 4.134 4.320 0.000 0.000 0.303 247 K C 0.218 176.837 176.600 0.033 0.000 1.327 247 K CA 1.412 57.712 56.287 0.022 0.000 0.983 247 K CB -2.258 30.252 32.500 0.017 0.000 1.275 247 K HN 0.681 nan 8.250 nan 0.000 0.453 248 A N 1.343 124.190 122.820 0.045 0.000 2.286 248 A HA 0.462 4.782 4.320 0.000 0.000 0.286 248 A C -0.220 177.321 177.584 -0.071 0.000 1.097 248 A CA -0.143 51.913 52.037 0.032 0.000 0.821 248 A CB 0.694 19.751 19.000 0.095 0.000 1.076 248 A HN 0.128 nan 8.150 nan 0.000 0.490 249 D N 1.667 122.018 120.400 -0.082 0.000 2.472 249 D HA 0.282 4.922 4.640 0.000 0.000 0.234 249 D C 1.021 177.169 176.300 -0.254 0.000 1.088 249 D CA -0.152 53.769 54.000 -0.133 0.000 0.882 249 D CB 1.005 41.789 40.800 -0.028 0.000 1.037 249 D HN 0.296 nan 8.370 nan 0.000 0.520 250 V N 1.929 121.484 119.914 -0.598 0.000 3.041 250 V HA -0.068 4.053 4.120 0.000 0.000 0.260 250 V C 1.829 177.803 176.094 -0.201 0.000 1.105 250 V CA 1.530 63.393 62.300 -0.728 0.000 1.125 250 V CB -0.750 30.199 31.823 -1.457 0.000 0.730 250 V HN 0.470 nan 8.190 nan 0.000 0.479 251 S N -0.195 115.464 115.700 -0.069 0.000 2.507 251 S HA 0.022 4.492 4.470 0.000 0.000 0.235 251 S C 0.827 175.564 174.600 0.229 0.000 0.988 251 S CA 0.377 58.688 58.200 0.185 0.000 0.944 251 S CB -0.550 62.787 63.200 0.229 0.000 0.762 251 S HN 0.772 nan 8.310 nan 0.000 0.526 252 K N 1.599 122.057 120.400 0.097 0.000 2.323 252 K HA 0.344 4.664 4.320 0.000 0.000 0.259 252 K C -0.659 175.892 176.600 -0.083 0.000 0.947 252 K CA -0.637 55.645 56.287 -0.008 0.000 0.819 252 K CB 1.754 34.248 32.500 -0.011 0.000 1.109 252 K HN 0.137 nan 8.250 nan 0.000 0.429 253 K N 3.385 123.543 120.400 -0.405 0.000 2.485 253 K HA 0.040 4.360 4.320 0.000 0.000 0.277 253 K C 0.003 176.533 176.600 -0.117 0.000 0.990 253 K CA -0.311 55.751 56.287 -0.375 0.000 0.994 253 K CB 0.466 32.521 32.500 -0.741 0.000 0.906 253 K HN 0.413 nan 8.250 nan 0.000 0.488 254 I N 3.527 124.098 120.570 0.002 0.000 2.496 254 I HA -0.046 4.124 4.170 0.000 0.000 0.285 254 I C 0.373 176.499 176.117 0.015 0.000 1.080 254 I CA -0.058 61.265 61.300 0.038 0.000 1.404 254 I CB 0.829 38.892 38.000 0.106 0.000 1.403 254 I HN 0.697 nan 8.210 nan 0.000 0.539 255 D N 6.582 126.978 120.400 -0.007 0.000 2.402 255 D HA 0.515 5.155 4.640 0.000 0.000 0.235 255 D C -0.549 175.735 176.300 -0.027 0.000 1.226 255 D CA 0.082 54.067 54.000 -0.024 0.000 0.918 255 D CB 0.393 41.177 40.800 -0.026 0.000 1.043 255 D HN 0.672 nan 8.370 nan 0.000 0.506 256 A N 3.433 126.226 122.820 -0.044 0.000 2.599 256 A HA 0.426 4.746 4.320 0.000 0.000 0.290 256 A C -1.312 176.200 177.584 -0.120 0.000 1.101 256 A CA -0.864 51.118 52.037 -0.091 0.000 0.674 256 A CB 1.268 20.187 19.000 -0.135 0.000 1.277 256 A HN 0.347 nan 8.150 nan 0.000 0.419 257 D N 2.083 122.400 120.400 -0.137 0.000 2.428 257 D HA 0.421 5.061 4.640 0.000 0.000 0.221 257 D C -0.068 176.122 176.300 -0.183 0.000 1.123 257 D CA 0.197 54.122 54.000 -0.124 0.000 0.869 257 D CB 1.293 42.042 40.800 -0.084 0.000 1.032 257 D HN 0.613 nan 8.370 nan 0.000 0.506 258 V N 0.744 120.539 119.914 -0.199 0.000 2.472 258 V HA 0.454 4.574 4.120 0.000 0.000 0.290 258 V C 0.004 176.036 176.094 -0.102 0.000 1.037 258 V CA -0.983 61.173 62.300 -0.240 0.000 0.908 258 V CB 1.638 33.265 31.823 -0.326 0.000 0.985 258 V HN 0.370 nan 8.190 nan 0.000 0.454 259 Q N 2.230 121.997 119.800 -0.054 0.000 2.259 259 Q HA 0.502 4.842 4.340 0.000 0.000 0.246 259 Q C -0.995 175.040 176.000 0.058 0.000 0.920 259 Q CA -0.698 55.111 55.803 0.010 0.000 0.895 259 Q CB 1.567 30.321 28.738 0.027 0.000 1.220 259 Q HN 0.749 nan 8.270 nan 0.000 0.439 260 D N 1.524 121.957 120.400 0.055 0.000 2.264 260 D HA 0.352 4.992 4.640 0.000 0.000 0.249 260 D C -0.666 175.691 176.300 0.095 0.000 1.070 260 D CA -0.304 53.738 54.000 0.070 0.000 0.912 260 D CB 1.934 42.759 40.800 0.041 0.000 1.193 260 D HN 0.314 nan 8.370 nan 0.000 0.427 261 V N 2.335 122.314 119.914 0.107 0.000 2.604 261 V HA 0.127 4.247 4.120 0.000 0.000 0.305 261 V C 0.440 176.562 176.094 0.047 0.000 1.043 261 V CA -0.983 61.379 62.300 0.103 0.000 0.888 261 V CB 2.044 33.960 31.823 0.155 0.000 0.995 261 V HN 0.549 nan 8.190 nan 0.000 0.429 262 D N 0.000 120.405 120.400 0.008 0.000 6.856 262 D HA 0.000 4.640 4.640 0.000 0.000 0.175 262 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 262 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683