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 3kk8_1_A DATA FIRST_RESID 6 DATA SEQUENCE STKFSDNYDV KEELGKGAFS VVRRCVHKTT GLEFAAKIIN TKKLSARDFQ DATA SEQUENCE KLEREARICR KLQHPNIVRL HDSIQEESFH YLVFDLVTGG ELFEDIVARE DATA SEQUENCE FYSEADASHC IQQILESIAY CHSNGIVHRN LKPENLLLAS KAKGAAVKLA DATA SEQUENCE DFGLAIEVND SEAWHGFAGT PGYLSPEVLK KDPYSKPVDI WACGVILYIL DATA SEQUENCE LVGYPPFWDE DQHRLYAQIK AGAYDYPSPE WDTVTPEAKS LIDSMLTVNP DATA SEQUENCE KKRITADQAL KVPWICNRER VASAIHRQDX VDCL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.647 174.600 0.078 0.000 1.055 6 S CA 0.000 58.244 58.200 0.073 0.000 1.107 6 S CB 0.000 63.232 63.200 0.053 0.000 0.593 7 T N -0.525 114.064 114.554 0.057 0.000 3.393 7 T HA 0.454 4.813 4.350 0.017 0.000 0.298 7 T C 0.598 175.314 174.700 0.026 0.000 1.004 7 T CA -0.485 61.645 62.100 0.052 0.000 0.956 7 T CB 0.561 69.455 68.868 0.044 0.000 1.182 7 T HN 0.172 nan 8.240 nan 0.000 0.497 8 K N 0.497 120.919 120.400 0.037 0.000 2.442 8 K HA 0.095 4.425 4.320 0.017 0.000 0.198 8 K C 1.028 177.661 176.600 0.056 0.000 1.044 8 K CA 0.521 56.829 56.287 0.035 0.000 0.948 8 K CB -0.426 32.107 32.500 0.055 0.000 0.762 8 K HN 0.530 nan 8.250 nan 0.000 0.472 9 F N 0.934 120.797 119.950 -0.146 0.000 2.164 9 F HA -0.036 4.501 4.527 0.016 0.000 0.287 9 F C 2.561 178.293 175.800 -0.113 0.000 1.086 9 F CA 1.067 58.936 58.000 -0.219 0.000 1.249 9 F CB -0.436 38.029 39.000 -0.891 0.000 1.059 9 F HN -0.065 nan 8.300 nan 0.000 0.490 10 S N -0.116 115.511 115.700 -0.122 0.000 2.423 10 S HA -0.168 4.312 4.470 0.017 0.000 0.231 10 S C 1.594 176.101 174.600 -0.155 0.000 1.014 10 S CA 1.610 59.732 58.200 -0.130 0.000 0.965 10 S CB -0.606 62.595 63.200 0.002 0.000 0.785 10 S HN 0.425 nan 8.310 nan 0.000 0.495 11 D N 1.190 121.514 120.400 -0.126 0.000 2.264 11 D HA 0.034 4.684 4.640 0.017 0.000 0.208 11 D C 1.441 177.610 176.300 -0.218 0.000 0.966 11 D CA 0.735 54.657 54.000 -0.131 0.000 0.864 11 D CB -0.179 40.568 40.800 -0.087 0.000 0.933 11 D HN 0.446 nan 8.370 nan 0.000 0.499 12 N N -1.135 117.387 118.700 -0.296 0.000 2.210 12 N HA 0.007 4.757 4.740 0.017 0.000 0.203 12 N C -0.601 174.413 175.510 -0.827 0.000 1.175 12 N CA 0.068 52.804 53.050 -0.524 0.000 0.894 12 N CB 1.287 39.501 38.487 -0.456 0.000 1.041 12 N HN 0.157 nan 8.380 nan 0.000 0.506 13 Y N 0.525 120.474 120.300 -0.584 0.000 2.477 13 Y HA 0.326 4.886 4.550 0.016 0.000 0.347 13 Y C -0.591 175.064 175.900 -0.408 0.000 0.981 13 Y CA -1.113 56.656 58.100 -0.552 0.000 1.033 13 Y CB 1.512 39.407 38.460 -0.940 0.000 1.245 13 Y HN -0.230 nan 8.280 nan 0.000 0.455 14 D N 2.073 122.438 120.400 -0.060 0.000 2.274 14 D HA 0.346 4.996 4.640 0.017 0.000 0.239 14 D C -0.701 175.636 176.300 0.062 0.000 1.104 14 D CA -0.149 53.839 54.000 -0.019 0.000 0.840 14 D CB 2.074 42.863 40.800 -0.019 0.000 1.100 14 D HN 0.161 nan 8.370 nan 0.000 0.477 15 V N 4.082 124.047 119.914 0.084 0.000 2.546 15 V HA 0.179 4.309 4.120 0.017 0.000 0.284 15 V C 0.880 177.034 176.094 0.101 0.000 1.050 15 V CA -0.322 62.068 62.300 0.149 0.000 0.981 15 V CB 1.305 33.248 31.823 0.201 0.000 0.990 15 V HN 0.353 nan 8.190 nan 0.000 0.474 16 K N 2.851 123.313 120.400 0.104 0.000 2.264 16 K HA 0.415 4.745 4.320 0.017 0.000 0.272 16 K C 0.236 176.875 176.600 0.064 0.000 1.003 16 K CA -0.696 55.634 56.287 0.072 0.000 1.266 16 K CB 0.234 32.774 32.500 0.066 0.000 1.820 16 K HN 0.752 nan 8.250 nan 0.000 0.818 17 E N 1.931 122.162 120.200 0.051 0.000 2.390 17 E HA -0.021 4.338 4.350 0.017 0.000 0.261 17 E C -0.526 176.100 176.600 0.042 0.000 1.076 17 E CA -0.026 56.398 56.400 0.040 0.000 0.905 17 E CB 0.581 30.300 29.700 0.031 0.000 0.984 17 E HN 0.417 nan 8.360 nan 0.000 0.427 18 E N 2.272 122.490 120.200 0.031 0.000 2.366 18 E HA 0.005 4.365 4.350 0.017 0.000 0.266 18 E C 0.296 176.911 176.600 0.025 0.000 1.015 18 E CA -0.110 56.305 56.400 0.025 0.000 0.906 18 E CB 0.416 30.124 29.700 0.014 0.000 0.979 18 E HN 0.599 nan 8.360 nan 0.000 0.443 19 L N 3.558 124.798 121.223 0.029 0.000 2.408 19 L HA 0.376 4.726 4.340 0.017 0.000 0.215 19 L C 1.055 177.933 176.870 0.015 0.000 1.081 19 L CA 0.415 55.270 54.840 0.026 0.000 0.840 19 L CB 0.336 42.417 42.059 0.036 0.000 1.002 19 L HN 0.660 nan 8.230 nan 0.000 0.468 20 G N 0.284 109.090 108.800 0.010 0.000 2.466 20 G HA2 0.455 4.425 3.960 0.017 0.000 0.291 20 G HA3 0.455 4.425 3.960 0.017 0.000 0.291 20 G C -1.940 172.958 174.900 -0.004 0.000 1.460 20 G CA -0.660 44.440 45.100 0.000 0.000 0.791 20 G HN -0.025 nan 8.290 nan 0.000 0.505 21 K N -0.508 119.886 120.400 -0.010 0.000 2.532 21 K HA 0.836 5.166 4.320 0.017 0.000 0.265 21 K C -0.217 176.371 176.600 -0.019 0.000 0.948 21 K CA -0.914 55.364 56.287 -0.014 0.000 0.842 21 K CB 2.518 35.008 32.500 -0.018 0.000 1.392 21 K HN 1.133 nan 8.250 nan 0.000 0.436 22 G N 0.073 108.863 108.800 -0.017 0.000 3.086 22 G HA2 0.631 4.601 3.960 0.017 0.000 0.282 22 G HA3 0.631 4.601 3.960 0.017 0.000 0.282 22 G C -1.322 173.543 174.900 -0.058 0.000 1.343 22 G CA -0.893 44.194 45.100 -0.023 0.000 0.895 22 G HN 0.694 nan 8.290 nan 0.000 0.557 23 A N -1.093 121.681 122.820 -0.077 0.000 2.491 23 A HA 0.557 4.887 4.320 0.017 0.000 0.261 23 A C 0.291 177.827 177.584 -0.081 0.000 1.101 23 A CA 0.333 52.201 52.037 -0.283 0.000 0.772 23 A CB -1.030 17.813 19.000 -0.263 0.000 1.043 23 A HN 1.454 nan 8.150 nan 0.000 0.501 24 F N 0.484 120.439 119.950 0.009 0.000 2.794 24 F HA -0.265 4.271 4.527 0.016 0.000 0.335 24 F C 0.860 176.673 175.800 0.021 0.000 0.653 24 F CA 1.158 59.167 58.000 0.015 0.000 1.266 24 F CB -2.095 36.906 39.000 0.002 0.000 1.666 24 F HN 1.031 nan 8.300 nan 0.000 0.314 25 S N -1.452 114.323 115.700 0.125 0.000 2.570 25 S HA 0.842 5.322 4.470 0.017 0.000 0.270 25 S C -1.132 173.482 174.600 0.024 0.000 1.149 25 S CA -0.244 58.002 58.200 0.078 0.000 0.837 25 S CB 2.316 65.561 63.200 0.075 0.000 1.124 25 S HN 0.781 nan 8.310 nan 0.000 0.465 26 V N 1.301 121.211 119.914 -0.007 0.000 2.962 26 V HA 0.831 4.961 4.120 0.017 0.000 0.313 26 V C -1.440 174.642 176.094 -0.020 0.000 1.099 26 V CA -0.603 61.687 62.300 -0.018 0.000 0.971 26 V CB 2.099 33.903 31.823 -0.032 0.000 1.028 26 V HN 1.016 nan 8.190 nan 0.000 0.430 27 V N 6.617 126.531 119.914 0.000 0.000 2.417 27 V HA 0.668 4.797 4.120 0.017 0.000 0.291 27 V C -0.116 175.998 176.094 0.034 0.000 1.024 27 V CA -0.598 61.716 62.300 0.023 0.000 0.861 27 V CB 1.689 33.531 31.823 0.032 0.000 0.985 27 V HN 0.915 nan 8.190 nan 0.000 0.436 28 R N 2.916 123.449 120.500 0.055 0.000 2.686 28 R HA 0.568 4.918 4.340 0.017 0.000 0.286 28 R C -0.339 176.032 176.300 0.120 0.000 0.969 28 R CA -0.986 55.160 56.100 0.076 0.000 0.898 28 R CB 2.602 32.949 30.300 0.077 0.000 1.183 28 R HN 0.652 nan 8.270 nan 0.000 0.456 29 R N 1.413 121.979 120.500 0.111 0.000 2.643 29 R HA 0.197 4.547 4.340 0.017 0.000 0.270 29 R C -0.518 175.885 176.300 0.171 0.000 1.061 29 R CA 0.087 56.267 56.100 0.133 0.000 1.107 29 R CB 0.340 30.696 30.300 0.093 0.000 0.999 29 R HN 0.836 nan 8.270 nan 0.000 0.460 30 C N 0.521 119.955 119.300 0.224 0.000 3.241 30 C HA 0.785 5.255 4.460 0.017 0.000 0.312 30 C C -1.019 174.147 174.990 0.293 0.000 1.350 30 C CA -1.019 58.158 59.018 0.265 0.000 1.415 30 C CB 1.159 29.111 27.740 0.353 0.000 1.770 30 C HN 0.497 nan 8.230 nan 0.000 0.466 31 V N 1.874 121.948 119.914 0.267 0.000 2.577 31 V HA 0.417 4.547 4.120 0.017 0.000 0.303 31 V C -0.131 176.098 176.094 0.225 0.000 1.042 31 V CA -0.101 62.332 62.300 0.222 0.000 0.872 31 V CB 1.223 33.099 31.823 0.089 0.000 0.998 31 V HN 1.062 nan 8.190 nan 0.000 0.423 32 H N 4.378 123.547 119.070 0.166 0.000 2.803 32 H HA 0.208 4.774 4.556 0.017 0.000 0.330 32 H C 0.730 175.956 175.328 -0.170 0.000 1.057 32 H CA 0.379 56.321 56.048 -0.176 0.000 1.458 32 H CB 1.192 30.896 29.762 -0.097 0.000 1.470 32 H HN 0.674 nan 8.280 nan 0.000 0.560 33 K N 1.980 121.955 120.400 -0.709 0.000 2.062 33 K HA -0.089 4.240 4.320 0.017 0.000 0.205 33 K C 2.040 178.468 176.600 -0.286 0.000 1.051 33 K CA 1.693 57.746 56.287 -0.390 0.000 0.941 33 K CB 0.123 32.398 32.500 -0.376 0.000 0.719 33 K HN 0.666 nan 8.250 nan 0.000 0.440 34 T N -1.621 112.704 114.554 -0.380 0.000 3.043 34 T HA -0.052 4.308 4.350 0.017 0.000 0.263 34 T C 1.987 176.702 174.700 0.024 0.000 1.094 34 T CA 1.293 63.318 62.100 -0.125 0.000 1.127 34 T CB -0.162 68.654 68.868 -0.088 0.000 0.905 34 T HN 0.254 nan 8.240 nan 0.000 0.490 35 T N -2.821 111.848 114.554 0.193 0.000 3.014 35 T HA 0.474 4.834 4.350 0.017 0.000 0.250 35 T C 1.994 176.743 174.700 0.082 0.000 1.060 35 T CA 0.718 62.904 62.100 0.145 0.000 1.040 35 T CB -0.286 68.673 68.868 0.151 0.000 0.971 35 T HN 0.886 nan 8.240 nan 0.000 0.497 36 G N 1.597 110.445 108.800 0.081 0.000 2.184 36 G HA2 -0.222 3.748 3.960 0.017 0.000 0.264 36 G HA3 -0.222 3.748 3.960 0.017 0.000 0.264 36 G C 0.003 174.915 174.900 0.020 0.000 0.975 36 G CA 0.311 45.431 45.100 0.032 0.000 0.642 36 G HN 0.645 nan 8.290 nan 0.000 0.536 37 L N 0.537 121.787 121.223 0.045 0.000 2.439 37 L HA 0.423 4.773 4.340 0.017 0.000 0.269 37 L C 0.844 177.589 176.870 -0.209 0.000 1.179 37 L CA -0.173 54.588 54.840 -0.133 0.000 0.828 37 L CB 0.575 42.519 42.059 -0.193 0.000 1.106 37 L HN 0.223 nan 8.230 nan 0.000 0.467 38 E N 1.638 121.580 120.200 -0.431 0.000 2.222 38 E HA 0.619 4.979 4.350 0.017 0.000 0.272 38 E C -1.377 174.814 176.600 -0.680 0.000 0.982 38 E CA -0.437 55.780 56.400 -0.304 0.000 0.842 38 E CB 1.793 31.389 29.700 -0.173 0.000 1.144 38 E HN 0.224 nan 8.360 nan 0.000 0.397 39 F N -0.287 119.728 119.950 0.108 0.000 2.745 39 F HA 0.532 5.069 4.527 0.016 0.000 0.316 39 F C -0.747 175.134 175.800 0.136 0.000 1.155 39 F CA -0.986 57.084 58.000 0.117 0.000 0.937 39 F CB 1.313 40.388 39.000 0.125 0.000 1.361 39 F HN 0.422 nan 8.300 nan 0.000 0.472 40 A N 0.838 123.890 122.820 0.387 0.000 2.287 40 A HA 0.831 5.161 4.320 0.017 0.000 0.317 40 A C -1.017 176.743 177.584 0.295 0.000 1.220 40 A CA -0.477 51.729 52.037 0.282 0.000 0.835 40 A CB 0.434 19.571 19.000 0.228 0.000 1.180 40 A HN 0.973 nan 8.150 nan 0.000 0.500 41 A N 2.875 125.817 122.820 0.204 0.000 2.260 41 A HA 0.570 4.900 4.320 0.017 0.000 0.308 41 A C 0.141 177.770 177.584 0.074 0.000 1.254 41 A CA -0.529 51.570 52.037 0.103 0.000 0.874 41 A CB 0.255 19.271 19.000 0.028 0.000 1.153 41 A HN 0.783 nan 8.150 nan 0.000 0.527 42 K N 3.637 124.108 120.400 0.119 0.000 2.262 42 K HA 0.509 4.839 4.320 0.017 0.000 0.282 42 K C -1.155 175.386 176.600 -0.098 0.000 1.066 42 K CA -0.161 56.170 56.287 0.074 0.000 0.901 42 K CB 0.286 32.925 32.500 0.232 0.000 1.089 42 K HN 0.684 nan 8.250 nan 0.000 0.476 43 I N 6.763 127.223 120.570 -0.184 0.000 2.330 43 I HA 0.289 4.469 4.170 0.017 0.000 0.289 43 I C -0.490 175.523 176.117 -0.173 0.000 1.001 43 I CA -0.788 60.260 61.300 -0.421 0.000 1.193 43 I CB 1.214 38.908 38.000 -0.509 0.000 1.345 43 I HN 0.483 nan 8.210 nan 0.000 0.461 44 I N 5.894 126.405 120.570 -0.099 0.000 2.406 44 I HA 0.242 4.422 4.170 0.017 0.000 0.290 44 I C 0.228 176.439 176.117 0.156 0.000 0.999 44 I CA -0.582 60.753 61.300 0.058 0.000 1.124 44 I CB 1.455 39.464 38.000 0.015 0.000 1.289 44 I HN 0.477 nan 8.210 nan 0.000 0.441 45 N N 4.092 122.905 118.700 0.189 0.000 2.402 45 N HA 0.078 4.828 4.740 0.017 0.000 0.259 45 N C 0.612 176.084 175.510 -0.063 0.000 1.167 45 N CA 0.427 53.464 53.050 -0.023 0.000 0.949 45 N CB 0.911 39.429 38.487 0.053 0.000 1.212 45 N HN 0.588 nan 8.380 nan 0.000 0.493 46 T N 2.845 117.328 114.554 -0.119 0.000 3.067 46 T HA -0.057 4.303 4.350 0.017 0.000 0.261 46 T C 1.610 176.302 174.700 -0.014 0.000 1.110 46 T CA 0.670 62.747 62.100 -0.039 0.000 1.113 46 T CB 0.162 69.050 68.868 0.033 0.000 0.917 46 T HN 0.659 nan 8.240 nan 0.000 0.499 47 K N 1.087 121.439 120.400 -0.081 0.000 2.432 47 K HA 0.085 4.415 4.320 0.017 0.000 0.196 47 K C 1.482 178.063 176.600 -0.032 0.000 1.038 47 K CA 0.891 57.144 56.287 -0.056 0.000 0.986 47 K CB 0.069 32.517 32.500 -0.087 0.000 0.782 47 K HN 0.117 nan 8.250 nan 0.000 0.485 48 K N 0.901 121.289 120.400 -0.021 0.000 2.373 48 K HA 0.263 4.593 4.320 0.017 0.000 0.202 48 K C -0.107 176.420 176.600 -0.121 0.000 1.025 48 K CA -0.230 56.076 56.287 0.031 0.000 1.115 48 K CB 0.509 33.117 32.500 0.181 0.000 0.858 48 K HN 0.091 nan 8.250 nan 0.000 0.525 49 L N 2.482 123.588 121.223 -0.195 0.000 2.349 49 L HA 0.112 4.462 4.340 0.017 0.000 0.275 49 L C 0.797 177.557 176.870 -0.184 0.000 1.115 49 L CA -0.367 54.261 54.840 -0.353 0.000 0.820 49 L CB 1.191 43.135 42.059 -0.192 0.000 1.135 49 L HN 0.142 nan 8.230 nan 0.000 0.445 50 S N 2.111 117.673 115.700 -0.230 0.000 2.593 50 S HA 0.250 4.730 4.470 0.017 0.000 0.269 50 S C 1.175 175.751 174.600 -0.040 0.000 1.334 50 S CA -0.135 58.003 58.200 -0.103 0.000 1.015 50 S CB 1.602 64.749 63.200 -0.087 0.000 0.912 50 S HN 0.712 nan 8.310 nan 0.000 0.541 51 A N 1.740 124.541 122.820 -0.031 0.000 1.948 51 A HA -0.166 4.164 4.320 0.017 0.000 0.220 51 A C 2.310 179.904 177.584 0.017 0.000 1.177 51 A CA 1.876 53.900 52.037 -0.021 0.000 0.636 51 A CB -0.853 18.119 19.000 -0.047 0.000 0.815 51 A HN 0.955 nan 8.150 nan 0.000 0.449 52 R N -0.694 119.806 120.500 -0.001 0.000 2.073 52 R HA -0.112 4.238 4.340 0.017 0.000 0.229 52 R C 1.487 177.788 176.300 0.003 0.000 1.120 52 R CA 1.419 57.522 56.100 0.005 0.000 0.967 52 R CB -0.251 30.048 30.300 -0.001 0.000 0.862 52 R HN 0.437 nan 8.270 nan 0.000 0.436 53 D N -0.131 120.248 120.400 -0.034 0.000 2.149 53 D HA -0.205 4.445 4.640 0.017 0.000 0.198 53 D C 1.539 177.804 176.300 -0.059 0.000 0.990 53 D CA 1.165 55.113 54.000 -0.087 0.000 0.839 53 D CB -0.172 40.487 40.800 -0.236 0.000 0.948 53 D HN 0.214 nan 8.370 nan 0.000 0.460 54 F N 1.225 121.092 119.950 -0.138 0.000 2.146 54 F HA -0.150 4.387 4.527 0.017 0.000 0.298 54 F C 2.618 178.360 175.800 -0.097 0.000 1.096 54 F CA 1.216 59.140 58.000 -0.127 0.000 1.275 54 F CB 0.048 38.974 39.000 -0.124 0.000 1.008 54 F HN -0.125 nan 8.300 nan 0.000 0.480 55 Q N 0.762 120.682 119.800 0.200 0.000 2.135 55 Q HA -0.305 4.045 4.340 0.017 0.000 0.204 55 Q C 2.262 178.282 176.000 0.034 0.000 0.981 55 Q CA 2.014 57.883 55.803 0.110 0.000 0.856 55 Q CB -0.284 28.488 28.738 0.057 0.000 0.902 55 Q HN 0.425 nan 8.270 nan 0.000 0.425 56 K N -0.056 120.344 120.400 -0.000 0.000 2.097 56 K HA -0.153 4.177 4.320 0.017 0.000 0.205 56 K C 2.165 178.735 176.600 -0.050 0.000 1.050 56 K CA 0.935 57.209 56.287 -0.021 0.000 0.938 56 K CB -0.108 32.379 32.500 -0.022 0.000 0.718 56 K HN 0.260 nan 8.250 nan 0.000 0.442 57 L N 1.785 122.936 121.223 -0.120 0.000 2.027 57 L HA -0.130 4.220 4.340 0.017 0.000 0.206 57 L C 1.809 178.576 176.870 -0.171 0.000 1.074 57 L CA 1.802 56.530 54.840 -0.188 0.000 0.745 57 L CB -0.330 41.491 42.059 -0.397 0.000 0.898 57 L HN 0.192 nan 8.230 nan 0.000 0.433 58 E N -0.552 119.553 120.200 -0.159 0.000 2.051 58 E HA -0.281 4.079 4.350 0.017 0.000 0.192 58 E C 2.333 178.915 176.600 -0.030 0.000 0.991 58 E CA 1.384 57.739 56.400 -0.075 0.000 0.799 58 E CB -0.204 29.521 29.700 0.041 0.000 0.748 58 E HN 0.451 nan 8.360 nan 0.000 0.449 59 R N 1.116 121.608 120.500 -0.014 0.000 2.081 59 R HA -0.183 4.167 4.340 0.017 0.000 0.235 59 R C 2.233 178.535 176.300 0.003 0.000 1.131 59 R CA 1.728 57.827 56.100 -0.002 0.000 0.960 59 R CB -0.063 30.238 30.300 0.002 0.000 0.856 59 R HN 0.134 nan 8.270 nan 0.000 0.436 60 E N -0.297 119.910 120.200 0.011 0.000 2.106 60 E HA -0.158 4.201 4.350 0.017 0.000 0.192 60 E C 1.708 178.334 176.600 0.043 0.000 0.984 60 E CA 1.052 57.484 56.400 0.053 0.000 0.806 60 E CB -0.058 29.688 29.700 0.078 0.000 0.750 60 E HN 0.481 nan 8.360 nan 0.000 0.458 61 A N 1.409 124.238 122.820 0.015 0.000 1.930 61 A HA -0.149 4.181 4.320 0.017 0.000 0.217 61 A C 2.191 179.758 177.584 -0.028 0.000 1.175 61 A CA 1.371 53.407 52.037 -0.002 0.000 0.627 61 A CB -0.473 18.518 19.000 -0.016 0.000 0.815 61 A HN 0.214 nan 8.150 nan 0.000 0.443 62 R N -0.257 120.229 120.500 -0.024 0.000 2.066 62 R HA -0.040 4.310 4.340 0.017 0.000 0.232 62 R C 1.923 178.197 176.300 -0.044 0.000 1.131 62 R CA 1.698 57.782 56.100 -0.026 0.000 0.955 62 R CB -0.368 29.923 30.300 -0.014 0.000 0.851 62 R HN 0.518 nan 8.270 nan 0.000 0.432 63 I N -0.075 120.466 120.570 -0.048 0.000 2.226 63 I HA -0.335 3.845 4.170 0.017 0.000 0.245 63 I C 2.555 178.568 176.117 -0.174 0.000 1.100 63 I CA 0.926 62.175 61.300 -0.086 0.000 1.374 63 I CB -0.254 37.715 38.000 -0.052 0.000 1.057 63 I HN 0.388 nan 8.210 nan 0.000 0.413 64 C N 0.560 119.751 119.300 -0.181 0.000 2.435 64 C HA -0.122 4.348 4.460 0.017 0.000 0.279 64 C C 2.952 177.854 174.990 -0.147 0.000 1.321 64 C CA 0.833 59.707 59.018 -0.240 0.000 1.752 64 C CB -0.981 26.724 27.740 -0.059 0.000 1.959 64 C HN 0.390 nan 8.230 nan 0.000 0.500 65 R N 1.203 121.641 120.500 -0.103 0.000 2.148 65 R HA -0.024 4.326 4.340 0.017 0.000 0.227 65 R C 2.079 178.342 176.300 -0.062 0.000 1.103 65 R CA 1.456 57.504 56.100 -0.087 0.000 0.983 65 R CB -0.260 29.999 30.300 -0.067 0.000 0.874 65 R HN 0.526 nan 8.270 nan 0.000 0.451 66 K N -0.436 119.930 120.400 -0.056 0.000 2.217 66 K HA 0.033 4.363 4.320 0.017 0.000 0.202 66 K C -0.055 176.567 176.600 0.036 0.000 1.051 66 K CA 0.497 56.773 56.287 -0.019 0.000 0.952 66 K CB 0.122 32.604 32.500 -0.031 0.000 0.736 66 K HN 0.142 nan 8.250 nan 0.000 0.453 67 L N 2.744 123.978 121.223 0.019 0.000 2.261 67 L HA 0.161 4.511 4.340 0.017 0.000 0.289 67 L C -0.399 176.543 176.870 0.121 0.000 1.059 67 L CA -0.392 54.554 54.840 0.177 0.000 0.816 67 L CB 0.844 42.920 42.059 0.028 0.000 1.191 67 L HN 0.046 nan 8.230 nan 0.000 0.431 68 Q N 4.460 124.355 119.800 0.157 0.000 2.394 68 Q HA 0.419 4.769 4.340 0.017 0.000 0.261 68 Q C -1.180 174.675 176.000 -0.241 0.000 1.023 68 Q CA -0.289 55.496 55.803 -0.029 0.000 0.720 68 Q CB 2.409 31.151 28.738 0.008 0.000 1.241 68 Q HN 0.526 nan 8.270 nan 0.000 0.483 69 H N 2.957 121.796 119.070 -0.385 0.000 3.046 69 H HA 0.245 4.811 4.556 0.016 0.000 0.363 69 H C -2.183 173.021 175.328 -0.207 0.000 1.203 69 H CA -1.514 54.248 56.048 -0.476 0.000 1.169 69 H CB 2.571 31.803 29.762 -0.883 0.000 1.851 69 H HN 0.094 nan 8.280 nan 0.000 0.546 70 P HA -0.034 nan 4.420 nan 0.000 0.225 70 P C 0.021 177.357 177.300 0.061 0.000 1.148 70 P CA 0.982 64.011 63.100 -0.118 0.000 0.779 70 P CB 0.313 31.899 31.700 -0.191 0.000 0.780 71 N N -0.704 118.175 118.700 0.299 0.000 2.321 71 N HA 0.245 4.995 4.740 0.017 0.000 0.242 71 N C -0.100 175.506 175.510 0.160 0.000 1.141 71 N CA -0.052 53.125 53.050 0.211 0.000 0.864 71 N CB 0.188 38.799 38.487 0.208 0.000 1.100 71 N HN 0.144 nan 8.380 nan 0.000 0.510 72 I N 0.475 121.143 120.570 0.163 0.000 2.545 72 I HA 0.265 4.444 4.170 0.017 0.000 0.292 72 I C -0.283 175.930 176.117 0.160 0.000 1.040 72 I CA -1.221 60.184 61.300 0.175 0.000 1.068 72 I CB 2.427 40.526 38.000 0.165 0.000 1.251 72 I HN -0.253 nan 8.210 nan 0.000 0.424 73 V N 6.711 126.738 119.914 0.189 0.000 2.409 73 V HA 0.107 4.237 4.120 0.017 0.000 0.270 73 V C 0.630 176.869 176.094 0.242 0.000 1.019 73 V CA -0.025 62.386 62.300 0.184 0.000 1.066 73 V CB -0.565 31.327 31.823 0.114 0.000 1.021 73 V HN 0.640 nan 8.190 nan 0.000 0.476 74 R N 3.721 124.343 120.500 0.204 0.000 2.490 74 R HA 0.483 4.833 4.340 0.017 0.000 0.278 74 R C -0.497 175.853 176.300 0.084 0.000 1.069 74 R CA -0.823 55.314 56.100 0.061 0.000 1.080 74 R CB 1.004 31.224 30.300 -0.133 0.000 1.030 74 R HN 0.529 nan 8.270 nan 0.000 0.491 75 L N 3.294 124.469 121.223 -0.080 0.000 2.257 75 L HA 0.198 4.548 4.340 0.017 0.000 0.290 75 L C 0.378 177.040 176.870 -0.346 0.000 1.044 75 L CA 0.261 54.920 54.840 -0.301 0.000 0.810 75 L CB 0.694 42.556 42.059 -0.328 0.000 1.193 75 L HN 0.650 nan 8.230 nan 0.000 0.425 76 H N 2.213 121.170 119.070 -0.188 0.000 2.553 76 H HA 0.309 4.875 4.556 0.016 0.000 0.276 76 H C -0.413 174.806 175.328 -0.183 0.000 0.979 76 H CA 0.081 56.037 56.048 -0.153 0.000 1.268 76 H CB 1.063 30.703 29.762 -0.204 0.000 1.450 76 H HN 0.566 nan 8.280 nan 0.000 0.527 77 D N -0.327 120.001 120.400 -0.121 0.000 2.654 77 D HA 0.155 4.805 4.640 0.017 0.000 0.231 77 D C -1.248 174.955 176.300 -0.162 0.000 1.239 77 D CA -0.319 53.617 54.000 -0.107 0.000 0.790 77 D CB 2.469 43.234 40.800 -0.059 0.000 1.480 77 D HN -0.029 nan 8.370 nan 0.000 0.442 78 S N 2.423 118.062 115.700 -0.103 0.000 2.779 78 S HA 0.674 5.154 4.470 0.017 0.000 0.293 78 S C -1.314 173.213 174.600 -0.121 0.000 1.150 78 S CA -0.590 57.545 58.200 -0.109 0.000 1.057 78 S CB 0.052 63.271 63.200 0.031 0.000 1.021 78 S HN 0.358 nan 8.310 nan 0.000 0.485 79 I N 3.911 124.272 120.570 -0.347 0.000 2.439 79 I HA 0.360 4.540 4.170 0.017 0.000 0.285 79 I C -0.510 175.472 176.117 -0.225 0.000 1.021 79 I CA -0.631 60.566 61.300 -0.172 0.000 1.091 79 I CB 2.063 40.036 38.000 -0.046 0.000 1.242 79 I HN 0.508 nan 8.210 nan 0.000 0.439 80 Q N 5.423 125.266 119.800 0.071 0.000 2.322 80 Q HA 0.333 4.683 4.340 0.017 0.000 0.256 80 Q C -0.620 175.505 176.000 0.208 0.000 0.960 80 Q CA 0.103 56.061 55.803 0.259 0.000 0.934 80 Q CB 1.159 30.105 28.738 0.347 0.000 1.200 80 Q HN 0.567 nan 8.270 nan 0.000 0.435 81 E N 1.650 122.011 120.200 0.268 0.000 2.601 81 E HA 0.125 4.485 4.350 0.017 0.000 0.250 81 E C 0.209 176.933 176.600 0.207 0.000 1.099 81 E CA -0.417 56.137 56.400 0.256 0.000 0.968 81 E CB 0.763 30.699 29.700 0.393 0.000 1.290 81 E HN 0.706 nan 8.360 nan 0.000 0.505 82 E N -0.118 120.190 120.200 0.181 0.000 2.013 82 E HA -0.202 4.158 4.350 0.017 0.000 0.202 82 E C 1.284 177.917 176.600 0.055 0.000 1.018 82 E CA 2.733 59.200 56.400 0.111 0.000 0.834 82 E CB -0.258 29.504 29.700 0.103 0.000 0.770 82 E HN 0.356 nan 8.360 nan 0.000 0.459 83 S N -1.878 113.819 115.700 -0.004 0.000 2.540 83 S HA 0.305 4.785 4.470 0.017 0.000 0.222 83 S C 0.079 174.393 174.600 -0.478 0.000 1.008 83 S CA -0.618 57.428 58.200 -0.257 0.000 0.939 83 S CB 0.107 63.061 63.200 -0.410 0.000 0.865 83 S HN 0.118 nan 8.310 nan 0.000 0.499 84 F N 1.352 121.331 119.950 0.048 0.000 2.532 84 F HA 0.565 5.102 4.527 0.016 0.000 0.321 84 F C 0.057 175.819 175.800 -0.063 0.000 1.089 84 F CA -1.111 56.836 58.000 -0.088 0.000 0.926 84 F CB 1.412 40.264 39.000 -0.246 0.000 1.168 84 F HN 0.096 nan 8.300 nan 0.000 0.459 85 H N 1.499 120.524 119.070 -0.075 0.000 2.472 85 H HA 0.509 5.075 4.556 0.016 0.000 0.338 85 H C -1.731 173.422 175.328 -0.291 0.000 1.133 85 H CA -0.766 55.236 56.048 -0.076 0.000 1.216 85 H CB 0.957 30.657 29.762 -0.104 0.000 1.497 85 H HN 0.454 nan 8.280 nan 0.000 0.500 86 Y N 4.415 124.346 120.300 -0.615 0.000 2.331 86 Y HA 0.332 4.892 4.550 0.016 0.000 0.334 86 Y C -0.722 174.871 175.900 -0.511 0.000 0.960 86 Y CA -0.780 56.984 58.100 -0.561 0.000 1.130 86 Y CB 1.225 39.201 38.460 -0.807 0.000 1.164 86 Y HN 0.403 nan 8.280 nan 0.000 0.458 87 L N 4.728 125.828 121.223 -0.205 0.000 2.298 87 L HA 0.559 4.909 4.340 0.017 0.000 0.284 87 L C -0.832 175.847 176.870 -0.318 0.000 1.013 87 L CA -1.006 53.666 54.840 -0.281 0.000 0.824 87 L CB 1.317 43.264 42.059 -0.187 0.000 1.221 87 L HN 0.339 nan 8.230 nan 0.000 0.418 88 V N 4.316 124.000 119.914 -0.383 0.000 2.318 88 V HA 0.363 4.493 4.120 0.017 0.000 0.271 88 V C -0.176 175.817 176.094 -0.168 0.000 1.030 88 V CA -0.213 61.945 62.300 -0.237 0.000 0.844 88 V CB 0.649 32.259 31.823 -0.355 0.000 1.015 88 V HN 0.383 nan 8.190 nan 0.000 0.460 89 F N 1.229 121.292 119.950 0.190 0.000 2.509 89 F HA 0.495 5.032 4.527 0.017 0.000 0.334 89 F C 0.848 176.931 175.800 0.472 0.000 1.060 89 F CA -1.012 57.158 58.000 0.284 0.000 0.997 89 F CB 0.780 39.883 39.000 0.172 0.000 1.271 89 F HN 0.365 nan 8.300 nan 0.000 0.488 90 D N 1.433 122.244 120.400 0.685 0.000 2.506 90 D HA 0.040 4.690 4.640 0.017 0.000 0.234 90 D C -0.377 176.114 176.300 0.318 0.000 1.143 90 D CA 0.206 54.493 54.000 0.478 0.000 0.871 90 D CB 0.622 41.624 40.800 0.335 0.000 1.190 90 D HN 0.218 nan 8.370 nan 0.000 0.459 91 L N 3.642 124.979 121.223 0.190 0.000 2.319 91 L HA 0.272 4.622 4.340 0.017 0.000 0.280 91 L C -0.536 176.383 176.870 0.081 0.000 1.099 91 L CA -0.375 54.538 54.840 0.121 0.000 0.828 91 L CB 0.994 43.085 42.059 0.053 0.000 1.150 91 L HN 0.185 nan 8.230 nan 0.000 0.442 92 V N 1.897 121.853 119.914 0.071 0.000 2.604 92 V HA 0.712 4.842 4.120 0.017 0.000 0.305 92 V C 0.301 176.417 176.094 0.036 0.000 1.043 92 V CA 0.329 62.658 62.300 0.048 0.000 0.888 92 V CB 1.318 33.168 31.823 0.045 0.000 0.995 92 V HN 0.873 nan 8.190 nan 0.000 0.429 93 T N -0.344 114.227 114.554 0.028 0.000 3.091 93 T HA 0.302 4.662 4.350 0.017 0.000 0.277 93 T C 1.262 175.974 174.700 0.021 0.000 0.996 93 T CA 0.685 62.799 62.100 0.023 0.000 0.897 93 T CB 0.420 69.299 68.868 0.018 0.000 1.109 93 T HN 1.150 nan 8.240 nan 0.000 0.534 94 G N 0.772 109.586 108.800 0.023 0.000 3.042 94 G HA2 0.517 4.487 3.960 0.017 0.000 0.212 94 G HA3 0.517 4.487 3.960 0.017 0.000 0.212 94 G C 0.961 175.879 174.900 0.030 0.000 1.166 94 G CA 0.053 45.168 45.100 0.024 0.000 0.767 94 G HN 1.081 nan 8.290 nan 0.000 0.546 95 G N -0.071 108.747 108.800 0.030 0.000 2.796 95 G HA2 -0.172 3.798 3.960 0.017 0.000 0.571 95 G HA3 -0.172 3.798 3.960 0.017 0.000 0.571 95 G C -0.384 174.542 174.900 0.044 0.000 1.370 95 G CA -0.541 44.581 45.100 0.036 0.000 0.856 95 G HN 0.437 nan 8.290 nan 0.000 0.538 96 E N -0.490 119.744 120.200 0.058 0.000 2.383 96 E HA 0.298 4.658 4.350 0.017 0.000 0.264 96 E C 1.532 178.187 176.600 0.092 0.000 1.050 96 E CA -0.314 56.128 56.400 0.071 0.000 0.896 96 E CB 1.196 30.954 29.700 0.097 0.000 0.982 96 E HN 0.566 nan 8.360 nan 0.000 0.424 97 L N 3.524 124.791 121.223 0.073 0.000 2.079 97 L HA -0.186 4.164 4.340 0.017 0.000 0.210 97 L C 1.782 178.693 176.870 0.068 0.000 1.081 97 L CA 1.599 56.475 54.840 0.061 0.000 0.752 97 L CB -0.495 41.576 42.059 0.020 0.000 0.896 97 L HN 0.705 nan 8.230 nan 0.000 0.433 98 F N 0.481 120.413 119.950 -0.030 0.000 2.087 98 F HA -0.287 4.251 4.527 0.018 0.000 0.299 98 F C 2.384 178.183 175.800 -0.001 0.000 1.100 98 F CA 2.196 60.183 58.000 -0.021 0.000 1.226 98 F CB -0.151 38.835 39.000 -0.024 0.000 0.983 98 F HN 0.166 nan 8.300 nan 0.000 0.479 99 E N -0.048 120.272 120.200 0.200 0.000 2.150 99 E HA -0.211 4.149 4.350 0.017 0.000 0.193 99 E C 1.781 178.381 176.600 0.000 0.000 0.985 99 E CA 1.428 57.893 56.400 0.109 0.000 0.814 99 E CB -0.551 29.240 29.700 0.151 0.000 0.752 99 E HN 0.560 nan 8.360 nan 0.000 0.466 100 D N 0.321 120.736 120.400 0.025 0.000 2.149 100 D HA -0.054 4.596 4.640 0.017 0.000 0.201 100 D C 2.004 178.337 176.300 0.055 0.000 0.972 100 D CA 0.614 54.646 54.000 0.054 0.000 0.835 100 D CB 0.013 40.882 40.800 0.115 0.000 0.966 100 D HN 0.068 nan 8.370 nan 0.000 0.476 101 I N -0.292 120.256 120.570 -0.037 0.000 2.163 101 I HA -0.265 3.915 4.170 0.017 0.000 0.243 101 I C 2.366 178.407 176.117 -0.127 0.000 1.085 101 I CA 0.633 61.867 61.300 -0.110 0.000 1.347 101 I CB -0.284 37.557 38.000 -0.265 0.000 1.044 101 I HN -0.009 nan 8.210 nan 0.000 0.408 102 V N 1.073 120.841 119.914 -0.243 0.000 2.287 102 V HA -0.345 3.785 4.120 0.017 0.000 0.248 102 V C 2.717 178.763 176.094 -0.079 0.000 1.053 102 V CA 2.186 64.367 62.300 -0.197 0.000 1.027 102 V CB -1.082 30.590 31.823 -0.252 0.000 0.646 102 V HN 0.532 nan 8.190 nan 0.000 0.447 103 A N -0.261 122.528 122.820 -0.052 0.000 1.933 103 A HA -0.207 4.123 4.320 0.017 0.000 0.218 103 A C 2.311 179.873 177.584 -0.036 0.000 1.175 103 A CA 1.822 53.843 52.037 -0.028 0.000 0.628 103 A CB -0.422 18.570 19.000 -0.014 0.000 0.814 103 A HN 0.548 nan 8.150 nan 0.000 0.444 104 R N -1.492 118.990 120.500 -0.030 0.000 2.300 104 R HA 0.141 4.491 4.340 0.017 0.000 0.199 104 R C 0.532 176.761 176.300 -0.119 0.000 0.920 104 R CA 0.631 56.687 56.100 -0.073 0.000 1.046 104 R CB 0.002 30.280 30.300 -0.037 0.000 0.984 104 R HN 0.678 nan 8.270 nan 0.000 0.493 105 E N -1.511 118.666 120.200 -0.038 0.000 4.724 105 E HA -0.301 4.059 4.350 0.017 0.000 0.169 105 E C -0.188 176.515 176.600 0.172 0.000 1.223 105 E CA 1.992 58.423 56.400 0.052 0.000 2.386 105 E CB -1.128 28.632 29.700 0.100 0.000 1.790 105 E HN 0.346 nan 8.360 nan 0.000 0.449 106 F N -2.211 117.751 119.950 0.021 0.000 2.741 106 F HA 0.666 5.203 4.527 0.016 0.000 0.313 106 F C -1.194 174.734 175.800 0.215 0.000 1.153 106 F CA -1.307 56.706 58.000 0.022 0.000 0.931 106 F CB 0.931 39.876 39.000 -0.091 0.000 1.335 106 F HN -0.109 nan 8.300 nan 0.000 0.460 107 Y N 1.459 121.803 120.300 0.074 0.000 2.387 107 Y HA 0.485 5.042 4.550 0.013 0.000 0.330 107 Y C 0.814 176.781 175.900 0.112 0.000 1.133 107 Y CA -1.016 57.081 58.100 -0.005 0.000 1.152 107 Y CB 2.150 40.628 38.460 0.030 0.000 1.215 107 Y HN 0.904 nan 8.280 nan 0.000 0.466 108 S N 0.854 116.634 115.700 0.133 0.000 2.572 108 S HA -0.032 4.448 4.470 0.017 0.000 0.267 108 S C 0.777 175.483 174.600 0.176 0.000 1.361 108 S CA -0.424 57.855 58.200 0.133 0.000 1.009 108 S CB 0.881 64.090 63.200 0.015 0.000 0.888 108 S HN 0.837 nan 8.310 nan 0.000 0.553 109 E N 1.220 121.524 120.200 0.173 0.000 2.085 109 E HA -0.173 4.187 4.350 0.017 0.000 0.194 109 E C 2.405 179.036 176.600 0.052 0.000 0.994 109 E CA 1.287 57.841 56.400 0.256 0.000 0.801 109 E CB -0.511 29.382 29.700 0.322 0.000 0.743 109 E HN 0.821 nan 8.360 nan 0.000 0.453 110 A N 1.738 124.540 122.820 -0.030 0.000 1.883 110 A HA -0.230 4.100 4.320 0.017 0.000 0.217 110 A C 1.748 179.284 177.584 -0.080 0.000 1.186 110 A CA 1.861 53.822 52.037 -0.127 0.000 0.624 110 A CB -0.368 18.566 19.000 -0.110 0.000 0.822 110 A HN 0.107 nan 8.150 nan 0.000 0.444 111 D N -0.169 120.221 120.400 -0.017 0.000 2.144 111 D HA 0.020 4.670 4.640 0.017 0.000 0.200 111 D C 2.200 178.634 176.300 0.223 0.000 0.978 111 D CA 1.380 55.391 54.000 0.018 0.000 0.833 111 D CB -0.375 40.312 40.800 -0.189 0.000 0.961 111 D HN 0.423 nan 8.370 nan 0.000 0.470 112 A N 0.383 123.381 122.820 0.296 0.000 1.930 112 A HA -0.137 4.193 4.320 0.017 0.000 0.217 112 A C 2.307 180.035 177.584 0.239 0.000 1.175 112 A CA 1.869 54.123 52.037 0.362 0.000 0.627 112 A CB -0.604 18.633 19.000 0.394 0.000 0.815 112 A HN 0.216 nan 8.150 nan 0.000 0.443 113 S N -1.118 114.560 115.700 -0.037 0.000 2.356 113 S HA -0.250 4.229 4.470 0.017 0.000 0.223 113 S C 2.068 176.625 174.600 -0.072 0.000 1.032 113 S CA 1.870 59.836 58.200 -0.389 0.000 1.005 113 S CB -0.537 62.003 63.200 -1.101 0.000 0.867 113 S HN 0.774 nan 8.310 nan 0.000 0.449 114 H N 0.124 119.125 119.070 -0.115 0.000 2.387 114 H HA -0.037 4.528 4.556 0.015 0.000 0.299 114 H C 2.517 177.859 175.328 0.024 0.000 1.090 114 H CA 1.766 57.784 56.048 -0.051 0.000 1.332 114 H CB -1.010 28.716 29.762 -0.060 0.000 1.386 114 H HN 0.514 nan 8.280 nan 0.000 0.516 115 C N -0.598 118.716 119.300 0.023 0.000 2.462 115 C HA -0.064 4.406 4.460 0.017 0.000 0.278 115 C C 2.780 177.757 174.990 -0.021 0.000 1.253 115 C CA 0.980 59.999 59.018 0.002 0.000 1.713 115 C CB -1.365 26.497 27.740 0.203 0.000 2.049 115 C HN 0.675 nan 8.230 nan 0.000 0.477 116 I N 0.882 121.485 120.570 0.055 0.000 2.493 116 I HA -0.145 4.035 4.170 0.017 0.000 0.254 116 I C 2.523 178.664 176.117 0.040 0.000 1.160 116 I CA 1.434 62.773 61.300 0.065 0.000 1.445 116 I CB -0.731 37.365 38.000 0.160 0.000 1.086 116 I HN 0.508 nan 8.210 nan 0.000 0.433 117 Q N -0.064 119.747 119.800 0.019 0.000 2.061 117 Q HA -0.289 4.061 4.340 0.017 0.000 0.204 117 Q C 2.153 178.137 176.000 -0.027 0.000 0.984 117 Q CA 2.006 57.814 55.803 0.008 0.000 0.846 117 Q CB -0.097 28.645 28.738 0.006 0.000 0.902 117 Q HN 0.609 nan 8.270 nan 0.000 0.421 118 Q N -0.101 119.639 119.800 -0.100 0.000 2.079 118 Q HA -0.131 4.218 4.340 0.017 0.000 0.200 118 Q C 2.178 178.153 176.000 -0.042 0.000 0.974 118 Q CA 1.326 57.082 55.803 -0.077 0.000 0.840 118 Q CB -0.050 28.600 28.738 -0.146 0.000 0.898 118 Q HN 0.470 nan 8.270 nan 0.000 0.430 119 I N 0.632 121.172 120.570 -0.049 0.000 2.179 119 I HA -0.299 3.881 4.170 0.017 0.000 0.242 119 I C 2.146 178.227 176.117 -0.059 0.000 1.088 119 I CA 1.146 62.412 61.300 -0.056 0.000 1.357 119 I CB -0.211 37.757 38.000 -0.052 0.000 1.051 119 I HN 0.189 nan 8.210 nan 0.000 0.409 120 L N 0.183 121.389 121.223 -0.030 0.000 2.141 120 L HA -0.194 4.155 4.340 0.017 0.000 0.209 120 L C 2.420 179.266 176.870 -0.040 0.000 1.094 120 L CA 1.296 56.120 54.840 -0.026 0.000 0.763 120 L CB -0.451 41.620 42.059 0.020 0.000 0.908 120 L HN 0.258 nan 8.230 nan 0.000 0.437 121 E N -0.435 119.751 120.200 -0.023 0.000 2.106 121 E HA -0.181 4.179 4.350 0.017 0.000 0.192 121 E C 2.331 178.823 176.600 -0.179 0.000 0.984 121 E CA 1.389 57.779 56.400 -0.017 0.000 0.806 121 E CB 0.018 29.769 29.700 0.085 0.000 0.750 121 E HN 0.519 nan 8.360 nan 0.000 0.458 122 S N 0.797 116.378 115.700 -0.200 0.000 2.382 122 S HA -0.124 4.356 4.470 0.017 0.000 0.228 122 S C 1.997 176.511 174.600 -0.143 0.000 1.027 122 S CA 0.658 58.702 58.200 -0.261 0.000 0.991 122 S CB -0.163 62.971 63.200 -0.110 0.000 0.823 122 S HN 0.089 nan 8.310 nan 0.000 0.469 123 I N 2.750 123.221 120.570 -0.166 0.000 2.286 123 I HA 0.024 4.204 4.170 0.017 0.000 0.245 123 I C 3.064 178.946 176.117 -0.392 0.000 1.104 123 I CA 1.020 62.142 61.300 -0.298 0.000 1.397 123 I CB -1.918 35.897 38.000 -0.308 0.000 1.072 123 I HN 0.426 nan 8.210 nan 0.000 0.417 124 A N 0.210 122.912 122.820 -0.195 0.000 1.908 124 A HA -0.294 4.036 4.320 0.017 0.000 0.218 124 A C 2.369 179.942 177.584 -0.018 0.000 1.181 124 A CA 1.668 53.657 52.037 -0.080 0.000 0.627 124 A CB -1.145 17.861 19.000 0.010 0.000 0.818 124 A HN 0.487 nan 8.150 nan 0.000 0.445 125 Y N -0.004 120.207 120.300 -0.148 0.000 2.200 125 Y HA -0.259 4.301 4.550 0.016 0.000 0.290 125 Y C 2.574 178.455 175.900 -0.032 0.000 1.137 125 Y CA 1.531 59.574 58.100 -0.096 0.000 1.163 125 Y CB -0.737 37.574 38.460 -0.248 0.000 0.988 125 Y HN 0.377 nan 8.280 nan 0.000 0.518 126 C N 0.217 119.515 119.300 -0.004 0.000 2.413 126 C HA -0.220 4.250 4.460 0.017 0.000 0.277 126 C C 2.559 177.581 174.990 0.054 0.000 1.228 126 C CA 1.761 60.793 59.018 0.023 0.000 1.731 126 C CB -1.580 26.265 27.740 0.176 0.000 2.042 126 C HN 0.663 nan 8.230 nan 0.000 0.468 127 H N 0.691 119.750 119.070 -0.018 0.000 2.387 127 H HA -0.138 4.428 4.556 0.016 0.000 0.299 127 H C 2.436 177.729 175.328 -0.057 0.000 1.090 127 H CA 1.495 57.532 56.048 -0.018 0.000 1.332 127 H CB -0.081 29.688 29.762 0.013 0.000 1.386 127 H HN 0.613 nan 8.280 nan 0.000 0.516 128 S N 0.425 116.142 115.700 0.028 0.000 2.481 128 S HA -0.075 4.405 4.470 0.017 0.000 0.231 128 S C 1.438 175.974 174.600 -0.106 0.000 0.996 128 S CA 0.708 58.886 58.200 -0.037 0.000 0.942 128 S CB 0.039 63.209 63.200 -0.051 0.000 0.768 128 S HN 0.396 nan 8.310 nan 0.000 0.520 129 N N 1.099 119.694 118.700 -0.175 0.000 2.235 129 N HA 0.206 4.956 4.740 0.017 0.000 0.209 129 N C 0.896 176.359 175.510 -0.079 0.000 1.122 129 N CA 0.592 53.538 53.050 -0.173 0.000 0.845 129 N CB 0.680 38.978 38.487 -0.314 0.000 1.004 129 N HN 0.655 nan 8.380 nan 0.000 0.499 130 G N 1.233 110.012 108.800 -0.035 0.000 2.160 130 G HA2 -0.222 3.748 3.960 0.017 0.000 0.251 130 G HA3 -0.222 3.748 3.960 0.017 0.000 0.251 130 G C -0.157 174.739 174.900 -0.005 0.000 1.008 130 G CA -0.152 44.935 45.100 -0.021 0.000 0.724 130 G HN 0.223 nan 8.290 nan 0.000 0.514 131 I N 0.568 121.166 120.570 0.047 0.000 2.378 131 I HA 0.513 4.693 4.170 0.017 0.000 0.291 131 I C 0.317 176.548 176.117 0.191 0.000 0.992 131 I CA -1.259 60.097 61.300 0.094 0.000 1.154 131 I CB 1.643 39.722 38.000 0.130 0.000 1.315 131 I HN -0.120 nan 8.210 nan 0.000 0.448 132 V N 5.754 125.735 119.914 0.110 0.000 2.417 132 V HA 0.262 4.392 4.120 0.017 0.000 0.291 132 V C 1.156 177.340 176.094 0.149 0.000 1.024 132 V CA -0.542 61.846 62.300 0.146 0.000 0.861 132 V CB 1.749 33.561 31.823 -0.019 0.000 0.985 132 V HN 0.745 nan 8.190 nan 0.000 0.436 133 H N 4.989 124.113 119.070 0.089 0.000 2.372 133 H HA 0.040 4.606 4.556 0.018 0.000 0.301 133 H C 1.499 176.787 175.328 -0.068 0.000 1.065 133 H CA 1.845 57.869 56.048 -0.041 0.000 1.364 133 H CB 0.390 30.052 29.762 -0.166 0.000 1.406 133 H HN 0.728 nan 8.280 nan 0.000 0.521 134 R N -1.075 119.511 120.500 0.143 0.000 3.884 134 R HA -0.194 4.155 4.340 0.017 0.000 0.464 134 R C -0.066 176.270 176.300 0.061 0.000 0.963 134 R CA 1.172 57.303 56.100 0.052 0.000 1.408 134 R CB -1.633 28.652 30.300 -0.025 0.000 2.054 134 R HN 0.290 nan 8.270 nan 0.000 0.522 135 N N 0.518 119.368 118.700 0.250 0.000 2.588 135 N HA 0.147 4.897 4.740 0.017 0.000 0.298 135 N C -1.249 174.291 175.510 0.050 0.000 1.718 135 N CA -0.322 52.802 53.050 0.123 0.000 0.888 135 N CB 0.542 39.044 38.487 0.025 0.000 1.389 135 N HN 0.094 nan 8.380 nan 0.000 0.491 136 L N 2.083 123.247 121.223 -0.098 0.000 2.410 136 L HA 0.345 4.694 4.340 0.017 0.000 0.273 136 L C -0.075 176.550 176.870 -0.409 0.000 1.144 136 L CA 0.637 55.264 54.840 -0.355 0.000 0.863 136 L CB -0.034 41.855 42.059 -0.283 0.000 1.140 136 L HN 0.332 nan 8.230 nan 0.000 0.463 137 K N 2.829 122.948 120.400 -0.468 0.000 2.658 137 K HA 0.438 4.768 4.320 0.017 0.000 0.293 137 K C -2.802 173.603 176.600 -0.325 0.000 1.026 137 K CA -1.446 54.424 56.287 -0.696 0.000 0.871 137 K CB 0.580 32.444 32.500 -1.059 0.000 1.524 137 K HN 0.035 nan 8.250 nan 0.000 0.400 138 P HA -0.114 nan 4.420 nan 0.000 0.220 138 P C 0.181 177.506 177.300 0.041 0.000 1.148 138 P CA 1.210 64.313 63.100 0.006 0.000 0.803 138 P CB 0.144 31.932 31.700 0.146 0.000 0.782 139 E N -1.010 119.177 120.200 -0.022 0.000 2.338 139 E HA -0.085 4.275 4.350 0.017 0.000 0.197 139 E C 1.035 177.584 176.600 -0.085 0.000 1.007 139 E CA 0.739 57.093 56.400 -0.076 0.000 0.849 139 E CB -0.619 28.961 29.700 -0.200 0.000 0.774 139 E HN 0.224 nan 8.360 nan 0.000 0.506 140 N N -0.106 118.523 118.700 -0.118 0.000 2.235 140 N HA 0.159 4.909 4.740 0.017 0.000 0.209 140 N C -0.809 174.628 175.510 -0.121 0.000 1.122 140 N CA 0.131 53.109 53.050 -0.120 0.000 0.845 140 N CB 0.608 39.010 38.487 -0.143 0.000 1.004 140 N HN 0.094 nan 8.380 nan 0.000 0.499 141 L N 1.112 122.283 121.223 -0.088 0.000 2.333 141 L HA 0.517 4.867 4.340 0.017 0.000 0.280 141 L C -0.626 176.233 176.870 -0.018 0.000 1.004 141 L CA -0.510 54.292 54.840 -0.064 0.000 0.820 141 L CB 1.961 43.978 42.059 -0.071 0.000 1.247 141 L HN -0.249 nan 8.230 nan 0.000 0.416 142 L N 4.283 125.503 121.223 -0.004 0.000 2.346 142 L HA 0.557 4.907 4.340 0.017 0.000 0.276 142 L C -0.530 176.355 176.870 0.024 0.000 1.006 142 L CA -0.753 54.095 54.840 0.013 0.000 0.817 142 L CB 2.160 44.224 42.059 0.008 0.000 1.272 142 L HN 0.441 nan 8.230 nan 0.000 0.421 143 L N 2.065 123.307 121.223 0.032 0.000 2.331 143 L HA 0.293 4.643 4.340 0.017 0.000 0.278 143 L C 1.349 178.238 176.870 0.032 0.000 1.106 143 L CA -0.114 54.747 54.840 0.035 0.000 0.824 143 L CB 1.585 43.668 42.059 0.040 0.000 1.142 143 L HN 0.863 nan 8.230 nan 0.000 0.443 144 A N 2.657 125.496 122.820 0.032 0.000 1.972 144 A HA -0.056 4.274 4.320 0.017 0.000 0.219 144 A C 1.081 178.680 177.584 0.025 0.000 1.169 144 A CA 1.667 53.724 52.037 0.033 0.000 0.635 144 A CB -0.185 18.834 19.000 0.032 0.000 0.810 144 A HN 0.799 nan 8.150 nan 0.000 0.446 145 S N -3.292 112.420 115.700 0.020 0.000 2.727 145 S HA 0.466 4.946 4.470 0.017 0.000 0.278 145 S C -0.003 174.603 174.600 0.011 0.000 1.186 145 S CA -0.264 57.944 58.200 0.014 0.000 0.836 145 S CB 0.727 63.931 63.200 0.007 0.000 1.186 145 S HN 0.118 nan 8.310 nan 0.000 0.499 146 K N 0.311 120.715 120.400 0.005 0.000 2.418 146 K HA 0.325 4.655 4.320 0.017 0.000 0.195 146 K C 0.869 177.464 176.600 -0.008 0.000 1.035 146 K CA 0.640 56.927 56.287 0.001 0.000 1.003 146 K CB -0.226 32.273 32.500 -0.002 0.000 0.793 146 K HN 0.686 nan 8.250 nan 0.000 0.494 147 A N 2.338 125.153 122.820 -0.008 0.000 2.511 147 A HA 0.041 4.371 4.320 0.017 0.000 0.242 147 A C 0.001 177.574 177.584 -0.017 0.000 1.069 147 A CA -0.119 51.909 52.037 -0.015 0.000 0.763 147 A CB 0.259 19.252 19.000 -0.013 0.000 1.001 147 A HN 0.013 nan 8.150 nan 0.000 0.498 148 K N 0.950 121.329 120.400 -0.034 0.000 2.436 148 K HA 0.255 4.585 4.320 0.017 0.000 0.275 148 K C 1.298 177.885 176.600 -0.021 0.000 0.999 148 K CA 1.219 57.480 56.287 -0.043 0.000 0.980 148 K CB 0.318 32.775 32.500 -0.073 0.000 0.919 148 K HN 1.643 nan 8.250 nan 0.000 0.484 149 G N 0.532 109.340 108.800 0.012 0.000 2.179 149 G HA2 -0.317 3.653 3.960 0.017 0.000 0.260 149 G HA3 -0.317 3.653 3.960 0.017 0.000 0.260 149 G C 0.377 175.327 174.900 0.083 0.000 0.977 149 G CA 0.312 45.453 45.100 0.068 0.000 0.641 149 G HN 0.890 nan 8.290 nan 0.000 0.533 150 A N 0.344 123.191 122.820 0.045 0.000 2.483 150 A HA 0.708 5.038 4.320 0.017 0.000 0.238 150 A C 1.210 178.821 177.584 0.045 0.000 1.070 150 A CA 1.065 53.125 52.037 0.037 0.000 0.770 150 A CB 0.189 19.203 19.000 0.024 0.000 1.008 150 A HN 2.170 nan 8.150 nan 0.000 0.497 151 A N 1.657 124.499 122.820 0.036 0.000 2.540 151 A HA 0.444 4.774 4.320 0.017 0.000 0.239 151 A C 0.216 177.813 177.584 0.022 0.000 1.061 151 A CA -0.094 51.959 52.037 0.027 0.000 0.758 151 A CB -0.250 18.768 19.000 0.030 0.000 0.991 151 A HN 1.140 nan 8.150 nan 0.000 0.502 152 V N 3.966 123.883 119.914 0.004 0.000 2.406 152 V HA 0.259 4.389 4.120 0.017 0.000 0.272 152 V C 0.300 176.403 176.094 0.016 0.000 1.043 152 V CA -0.055 62.249 62.300 0.007 0.000 0.915 152 V CB 0.729 32.544 31.823 -0.013 0.000 0.988 152 V HN 0.861 nan 8.190 nan 0.000 0.466 153 K N 4.321 124.736 120.400 0.025 0.000 2.292 153 K HA 0.548 4.878 4.320 0.017 0.000 0.257 153 K C -0.932 175.690 176.600 0.036 0.000 0.940 153 K CA -0.921 55.395 56.287 0.048 0.000 0.811 153 K CB 2.308 34.850 32.500 0.069 0.000 1.120 153 K HN 0.456 nan 8.250 nan 0.000 0.428 154 L N 2.773 124.029 121.223 0.055 0.000 2.410 154 L HA 0.401 4.751 4.340 0.017 0.000 0.273 154 L C -0.586 176.369 176.870 0.142 0.000 1.152 154 L CA 0.670 55.525 54.840 0.025 0.000 0.855 154 L CB 0.615 42.688 42.059 0.022 0.000 1.129 154 L HN 0.842 nan 8.230 nan 0.000 0.463 155 A N 3.299 126.134 122.820 0.024 0.000 2.486 155 A HA 0.617 4.947 4.320 0.017 0.000 0.289 155 A C -0.474 177.110 177.584 0.001 0.000 1.176 155 A CA -0.234 51.849 52.037 0.077 0.000 0.757 155 A CB 0.777 19.768 19.000 -0.014 0.000 1.337 155 A HN 0.752 nan 8.150 nan 0.000 0.423 156 D N -1.347 119.081 120.400 0.045 0.000 3.357 156 D HA -0.150 4.500 4.640 0.017 0.000 0.238 156 D C -0.710 175.472 176.300 -0.197 0.000 1.126 156 D CA 0.712 54.700 54.000 -0.019 0.000 0.984 156 D CB -1.232 39.538 40.800 -0.051 0.000 0.925 156 D HN 0.448 nan 8.370 nan 0.000 0.414 157 F N 0.014 119.907 119.950 -0.095 0.000 2.663 157 F HA 0.313 4.850 4.527 0.017 0.000 0.299 157 F C 2.287 177.982 175.800 -0.176 0.000 1.143 157 F CA 0.179 58.056 58.000 -0.205 0.000 1.387 157 F CB 0.561 39.523 39.000 -0.063 0.000 1.019 157 F HN 0.363 nan 8.300 nan 0.000 0.523 158 G N -0.141 108.631 108.800 -0.047 0.000 2.498 158 G HA2 -0.145 3.825 3.960 0.017 0.000 0.219 158 G HA3 -0.145 3.825 3.960 0.017 0.000 0.219 158 G C 1.345 176.202 174.900 -0.071 0.000 1.119 158 G CA 0.515 45.594 45.100 -0.035 0.000 0.766 158 G HN 0.420 nan 8.290 nan 0.000 0.552 159 L N 0.315 121.447 121.223 -0.151 0.000 2.808 159 L HA 0.405 4.755 4.340 0.017 0.000 0.246 159 L C 1.402 178.190 176.870 -0.137 0.000 1.153 159 L CA -0.529 54.233 54.840 -0.129 0.000 0.956 159 L CB 0.337 42.315 42.059 -0.136 0.000 1.270 159 L HN 0.195 nan 8.230 nan 0.000 0.528 160 A N 1.510 124.249 122.820 -0.135 0.000 2.425 160 A HA 0.485 4.815 4.320 0.017 0.000 0.242 160 A C -0.030 177.530 177.584 -0.041 0.000 1.077 160 A CA -0.040 51.958 52.037 -0.065 0.000 0.781 160 A CB 0.140 19.212 19.000 0.121 0.000 1.020 160 A HN 0.343 nan 8.150 nan 0.000 0.494 161 I N -1.792 118.740 120.570 -0.063 0.000 2.785 161 I HA 0.654 4.834 4.170 0.017 0.000 0.302 161 I C -0.653 175.406 176.117 -0.097 0.000 1.069 161 I CA -0.869 60.361 61.300 -0.116 0.000 1.045 161 I CB 2.204 40.038 38.000 -0.277 0.000 1.236 161 I HN 0.618 nan 8.210 nan 0.000 0.429 162 E N 3.758 123.909 120.200 -0.081 0.000 2.174 162 E HA 0.541 4.901 4.350 0.017 0.000 0.282 162 E C -0.758 175.799 176.600 -0.071 0.000 0.992 162 E CA -0.839 55.527 56.400 -0.057 0.000 0.803 162 E CB 2.384 32.066 29.700 -0.029 0.000 1.090 162 E HN 0.579 nan 8.360 nan 0.000 0.396 163 V N 0.444 120.316 119.914 -0.069 0.000 2.914 163 V HA 0.540 4.669 4.120 0.017 0.000 0.314 163 V C -0.358 175.722 176.094 -0.023 0.000 1.084 163 V CA -1.019 61.251 62.300 -0.050 0.000 0.963 163 V CB 1.755 33.517 31.823 -0.101 0.000 1.025 163 V HN 0.755 nan 8.190 nan 0.000 0.432 164 N N 1.369 120.068 118.700 -0.002 0.000 2.645 164 N HA 0.335 5.084 4.740 0.017 0.000 0.308 164 N C 0.393 175.899 175.510 -0.005 0.000 1.335 164 N CA 0.122 53.170 53.050 -0.004 0.000 0.909 164 N CB -0.177 38.310 38.487 0.001 0.000 1.109 164 N HN 0.760 nan 8.380 nan 0.000 0.555 165 D N -2.181 118.218 120.400 -0.002 0.000 2.340 165 D HA 0.079 4.729 4.640 0.017 0.000 0.220 165 D C -0.319 175.984 176.300 0.004 0.000 1.039 165 D CA -0.232 53.768 54.000 -0.001 0.000 0.866 165 D CB -0.585 40.217 40.800 0.003 0.000 0.913 165 D HN 0.468 nan 8.370 nan 0.000 0.523 166 S N -1.107 114.597 115.700 0.007 0.000 2.648 166 S HA 0.523 5.003 4.470 0.017 0.000 0.305 166 S C -0.174 174.437 174.600 0.018 0.000 1.094 166 S CA -1.062 57.144 58.200 0.009 0.000 0.983 166 S CB 1.893 65.095 63.200 0.003 0.000 1.101 166 S HN 0.025 nan 8.310 nan 0.000 0.514 167 E N 0.031 120.242 120.200 0.017 0.000 2.343 167 E HA 0.644 5.004 4.350 0.017 0.000 0.269 167 E C -0.305 176.270 176.600 -0.042 0.000 1.047 167 E CA -0.629 55.783 56.400 0.021 0.000 0.874 167 E CB 1.307 31.033 29.700 0.044 0.000 1.033 167 E HN 0.826 nan 8.360 nan 0.000 0.409 168 A N 2.273 124.996 122.820 -0.160 0.000 2.594 168 A HA 0.306 4.636 4.320 0.017 0.000 0.291 168 A C -1.873 175.432 177.584 -0.465 0.000 1.105 168 A CA -0.739 51.089 52.037 -0.347 0.000 0.694 168 A CB 1.067 19.732 19.000 -0.558 0.000 1.291 168 A HN 0.766 nan 8.150 nan 0.000 0.410 169 W N 3.407 124.431 121.300 -0.461 0.000 2.481 169 W HA 0.264 4.933 4.660 0.016 0.000 0.320 169 W C -0.697 175.561 176.519 -0.434 0.000 1.209 169 W CA 0.054 57.194 57.345 -0.341 0.000 1.400 169 W CB 0.258 29.648 29.460 -0.117 0.000 1.361 169 W HN 0.811 nan 8.180 nan 0.000 0.456 170 H N 4.136 122.638 119.070 -0.948 0.000 2.551 170 H HA 0.195 4.761 4.556 0.017 0.000 0.271 170 H C 1.260 176.143 175.328 -0.742 0.000 0.984 170 H CA 0.974 56.583 56.048 -0.733 0.000 1.164 170 H CB 0.568 29.923 29.762 -0.679 0.000 1.437 170 H HN 0.625 nan 8.280 nan 0.000 0.550 171 G N 0.985 108.951 108.800 -1.390 0.000 2.612 171 G HA2 -0.192 3.777 3.960 0.017 0.000 0.686 171 G HA3 -0.192 3.777 3.960 0.017 0.000 0.686 171 G C -1.217 173.355 174.900 -0.546 0.000 1.274 171 G CA -0.818 43.749 45.100 -0.888 0.000 0.849 171 G HN 0.217 nan 8.290 nan 0.000 0.595 172 F N 1.718 121.580 119.950 -0.145 0.000 2.375 172 F HA 0.679 5.216 4.527 0.017 0.000 0.362 172 F C 0.534 176.319 175.800 -0.025 0.000 1.129 172 F CA 0.742 58.752 58.000 0.015 0.000 1.154 172 F CB 0.462 39.578 39.000 0.194 0.000 1.205 172 F HN 1.299 nan 8.300 nan 0.000 0.513 173 A N 4.029 126.622 122.820 -0.379 0.000 2.604 173 A HA 0.872 5.202 4.320 0.017 0.000 0.295 173 A C -0.403 176.996 177.584 -0.308 0.000 1.067 173 A CA -0.049 51.862 52.037 -0.211 0.000 0.683 173 A CB 1.098 20.042 19.000 -0.093 0.000 1.281 173 A HN 1.530 nan 8.150 nan 0.000 0.407 174 G N -0.634 108.060 108.800 -0.177 0.000 2.339 174 G HA2 0.516 4.486 3.960 0.017 0.000 0.275 174 G HA3 0.516 4.486 3.960 0.017 0.000 0.275 174 G C -0.848 174.038 174.900 -0.024 0.000 1.323 174 G CA 0.117 45.144 45.100 -0.121 0.000 0.927 174 G HN 1.290 nan 8.290 nan 0.000 0.486 175 T N 2.436 117.023 114.554 0.055 0.000 2.792 175 T HA 0.575 4.935 4.350 0.017 0.000 0.280 175 T C -1.588 173.263 174.700 0.251 0.000 0.990 175 T CA -0.842 61.357 62.100 0.165 0.000 0.960 175 T CB 2.388 71.373 68.868 0.194 0.000 0.939 175 T HN 0.221 nan 8.240 nan 0.000 0.439 176 P HA -0.143 nan 4.420 nan 0.000 0.217 176 P C 1.680 179.176 177.300 0.327 0.000 1.158 176 P CA 1.103 64.433 63.100 0.383 0.000 0.887 176 P CB 0.023 31.969 31.700 0.410 0.000 0.792 177 G N -2.792 106.138 108.800 0.216 0.000 2.559 177 G HA2 -0.196 3.774 3.960 0.017 0.000 0.216 177 G HA3 -0.196 3.774 3.960 0.017 0.000 0.216 177 G C 0.596 175.389 174.900 -0.177 0.000 1.126 177 G CA 0.439 45.548 45.100 0.014 0.000 0.778 177 G HN 0.314 nan 8.290 nan 0.000 0.543 178 Y N -0.381 120.043 120.300 0.206 0.000 2.481 178 Y HA 0.429 4.989 4.550 0.016 0.000 0.247 178 Y C 1.142 177.150 175.900 0.180 0.000 1.151 178 Y CA -0.868 57.359 58.100 0.212 0.000 1.238 178 Y CB 0.301 38.835 38.460 0.122 0.000 1.179 178 Y HN -0.081 nan 8.280 nan 0.000 0.524 179 L N 1.517 122.824 121.223 0.139 0.000 2.485 179 L HA 0.085 4.435 4.340 0.017 0.000 0.275 179 L C 0.837 177.494 176.870 -0.355 0.000 1.207 179 L CA -0.198 54.563 54.840 -0.132 0.000 0.855 179 L CB 0.556 42.453 42.059 -0.271 0.000 1.114 179 L HN 0.187 nan 8.230 nan 0.000 0.485 180 S N 2.109 117.474 115.700 -0.558 0.000 2.632 180 S HA 0.339 4.819 4.470 0.017 0.000 0.271 180 S C -1.996 172.073 174.600 -0.885 0.000 1.260 180 S CA -1.309 56.261 58.200 -1.050 0.000 1.010 180 S CB 1.432 64.257 63.200 -0.625 0.000 0.965 180 S HN 0.371 nan 8.310 nan 0.000 0.534 181 P HA -0.148 nan 4.420 nan 0.000 0.217 181 P C 1.676 178.754 177.300 -0.371 0.000 1.150 181 P CA 1.247 63.969 63.100 -0.630 0.000 0.832 181 P CB -0.041 31.305 31.700 -0.590 0.000 0.787 182 E N -0.174 119.835 120.200 -0.318 0.000 2.153 182 E HA -0.104 4.256 4.350 0.017 0.000 0.194 182 E C 1.856 178.404 176.600 -0.087 0.000 0.988 182 E CA 1.303 57.620 56.400 -0.137 0.000 0.811 182 E CB -1.430 28.248 29.700 -0.036 0.000 0.746 182 E HN 0.094 nan 8.360 nan 0.000 0.466 183 V N 1.810 121.569 119.914 -0.259 0.000 2.358 183 V HA -0.200 3.930 4.120 0.017 0.000 0.246 183 V C 2.662 178.750 176.094 -0.010 0.000 1.047 183 V CA 1.347 63.516 62.300 -0.219 0.000 1.035 183 V CB -0.520 30.926 31.823 -0.629 0.000 0.658 183 V HN 0.177 nan 8.190 nan 0.000 0.452 184 L N -0.461 120.663 121.223 -0.166 0.000 2.141 184 L HA -0.150 4.200 4.340 0.017 0.000 0.209 184 L C 2.317 179.170 176.870 -0.028 0.000 1.094 184 L CA 1.488 56.282 54.840 -0.078 0.000 0.763 184 L CB -0.516 41.363 42.059 -0.299 0.000 0.908 184 L HN 0.276 nan 8.230 nan 0.000 0.437 185 K N 0.233 120.591 120.400 -0.071 0.000 2.486 185 K HA 0.004 4.334 4.320 0.017 0.000 0.194 185 K C 0.123 176.657 176.600 -0.110 0.000 1.033 185 K CA 0.037 56.277 56.287 -0.078 0.000 1.004 185 K CB 0.146 32.594 32.500 -0.086 0.000 0.798 185 K HN 0.103 nan 8.250 nan 0.000 0.495 186 K N 1.813 122.167 120.400 -0.078 0.000 3.096 186 K HA -0.155 4.175 4.320 0.017 0.000 0.266 186 K C -1.038 175.278 176.600 -0.474 0.000 1.043 186 K CA 0.603 56.627 56.287 -0.437 0.000 0.758 186 K CB -1.343 30.812 32.500 -0.576 0.000 1.260 186 K HN 0.253 nan 8.250 nan 0.000 0.481 187 D N 0.523 120.884 120.400 -0.065 0.000 2.253 187 D HA 0.262 4.912 4.640 0.017 0.000 0.249 187 D C -2.243 174.259 176.300 0.337 0.000 1.049 187 D CA -1.908 52.115 54.000 0.037 0.000 0.929 187 D CB 0.989 41.817 40.800 0.046 0.000 1.176 187 D HN -0.101 nan 8.370 nan 0.000 0.437 188 P HA 0.072 nan 4.420 nan 0.000 0.268 188 P C -0.925 176.576 177.300 0.334 0.000 1.208 188 P CA 0.402 63.676 63.100 0.291 0.000 0.777 188 P CB 0.170 31.935 31.700 0.108 0.000 0.875 189 Y N -1.449 118.963 120.300 0.186 0.000 2.725 189 Y HA 0.805 5.365 4.550 0.017 0.000 0.333 189 Y C -0.322 175.667 175.900 0.148 0.000 1.242 189 Y CA -0.872 57.310 58.100 0.137 0.000 1.059 189 Y CB 0.471 39.003 38.460 0.119 0.000 1.306 189 Y HN 0.404 nan 8.280 nan 0.000 0.454 190 S N -0.577 115.295 115.700 0.285 0.000 3.813 190 S HA 0.282 4.761 4.470 0.017 0.000 0.309 190 S C 0.397 175.020 174.600 0.040 0.000 1.136 190 S CA -0.243 58.012 58.200 0.091 0.000 1.190 190 S CB 0.346 63.560 63.200 0.023 0.000 1.582 190 S HN 0.731 nan 8.310 nan 0.000 0.647 191 K N 1.286 121.600 120.400 -0.145 0.000 2.144 191 K HA -0.101 4.229 4.320 0.017 0.000 0.209 191 K C -1.332 175.206 176.600 -0.103 0.000 1.047 191 K CA 2.241 58.281 56.287 -0.412 0.000 0.927 191 K CB -1.070 31.022 32.500 -0.680 0.000 0.716 191 K HN 0.323 nan 8.250 nan 0.000 0.454 192 P HA -0.146 nan 4.420 nan 0.000 0.222 192 P C 1.426 178.822 177.300 0.159 0.000 1.147 192 P CA 0.958 64.130 63.100 0.119 0.000 0.790 192 P CB -0.141 31.628 31.700 0.114 0.000 0.780 193 V N -2.249 117.738 119.914 0.120 0.000 2.392 193 V HA -0.251 3.879 4.120 0.017 0.000 0.249 193 V C 1.652 177.847 176.094 0.168 0.000 1.059 193 V CA 2.269 64.620 62.300 0.085 0.000 1.051 193 V CB -1.425 30.369 31.823 -0.049 0.000 0.658 193 V HN 0.013 nan 8.190 nan 0.000 0.455 194 D N 0.446 120.966 120.400 0.200 0.000 2.224 194 D HA -0.006 4.644 4.640 0.017 0.000 0.205 194 D C 2.132 178.547 176.300 0.192 0.000 0.965 194 D CA 1.194 55.315 54.000 0.202 0.000 0.852 194 D CB -0.048 40.919 40.800 0.278 0.000 0.947 194 D HN 0.453 nan 8.370 nan 0.000 0.494 195 I N 0.239 120.948 120.570 0.230 0.000 2.353 195 I HA -0.180 4.000 4.170 0.017 0.000 0.248 195 I C 2.339 178.567 176.117 0.186 0.000 1.119 195 I CA 0.526 61.936 61.300 0.183 0.000 1.417 195 I CB -1.170 36.942 38.000 0.186 0.000 1.078 195 I HN 0.251 nan 8.210 nan 0.000 0.421 196 W N 2.573 123.910 121.300 0.062 0.000 2.335 196 W HA -0.243 4.431 4.660 0.023 0.000 0.311 196 W C 2.492 179.055 176.519 0.074 0.000 1.213 196 W CA 2.380 59.757 57.345 0.054 0.000 1.274 196 W CB -0.193 29.281 29.460 0.024 0.000 1.148 196 W HN 0.160 nan 8.180 nan 0.000 0.498 197 A N 0.153 123.173 122.820 0.333 0.000 1.933 197 A HA -0.241 4.089 4.320 0.017 0.000 0.218 197 A C 2.139 179.796 177.584 0.121 0.000 1.175 197 A CA 1.932 54.128 52.037 0.264 0.000 0.628 197 A CB -1.498 17.626 19.000 0.207 0.000 0.814 197 A HN 0.373 nan 8.150 nan 0.000 0.444 198 C N -1.049 118.289 119.300 0.063 0.000 2.413 198 C HA -0.029 4.441 4.460 0.017 0.000 0.277 198 C C 2.980 177.965 174.990 -0.008 0.000 1.265 198 C CA 0.675 59.706 59.018 0.022 0.000 1.752 198 C CB -1.615 26.140 27.740 0.023 0.000 1.998 198 C HN 0.716 nan 8.230 nan 0.000 0.489 199 G N 0.207 108.958 108.800 -0.082 0.000 2.418 199 G HA2 -0.154 3.816 3.960 0.017 0.000 0.217 199 G HA3 -0.154 3.816 3.960 0.017 0.000 0.217 199 G C 1.667 176.458 174.900 -0.182 0.000 1.158 199 G CA 1.281 46.275 45.100 -0.178 0.000 0.771 199 G HN 0.396 nan 8.290 nan 0.000 0.545 200 V N 1.241 121.041 119.914 -0.191 0.000 2.287 200 V HA -0.198 3.932 4.120 0.017 0.000 0.248 200 V C 2.792 178.919 176.094 0.055 0.000 1.053 200 V CA 1.715 63.954 62.300 -0.102 0.000 1.027 200 V CB -0.432 31.396 31.823 0.008 0.000 0.646 200 V HN 0.400 nan 8.190 nan 0.000 0.447 201 I N -0.629 120.013 120.570 0.121 0.000 2.226 201 I HA -0.239 3.941 4.170 0.017 0.000 0.245 201 I C 2.396 178.547 176.117 0.056 0.000 1.100 201 I CA 1.300 62.665 61.300 0.109 0.000 1.374 201 I CB -0.379 37.655 38.000 0.058 0.000 1.057 201 I HN 0.314 nan 8.210 nan 0.000 0.413 202 L N 0.228 121.482 121.223 0.052 0.000 2.046 202 L HA -0.273 4.076 4.340 0.017 0.000 0.208 202 L C 2.468 179.400 176.870 0.102 0.000 1.077 202 L CA 1.933 56.812 54.840 0.066 0.000 0.747 202 L CB -1.055 41.036 42.059 0.053 0.000 0.896 202 L HN 0.229 nan 8.230 nan 0.000 0.432 203 Y N -0.003 120.289 120.300 -0.013 0.000 2.128 203 Y HA -0.265 4.299 4.550 0.023 0.000 0.284 203 Y C 2.389 178.280 175.900 -0.014 0.000 1.154 203 Y CA 2.161 60.311 58.100 0.084 0.000 1.149 203 Y CB -0.304 38.113 38.460 -0.073 0.000 0.976 203 Y HN 0.238 nan 8.280 nan 0.000 0.505 204 I N -0.460 120.227 120.570 0.196 0.000 2.226 204 I HA -0.352 3.828 4.170 0.017 0.000 0.245 204 I C 2.314 178.375 176.117 -0.093 0.000 1.100 204 I CA 1.314 62.641 61.300 0.045 0.000 1.374 204 I CB -0.467 37.566 38.000 0.055 0.000 1.057 204 I HN 0.247 nan 8.210 nan 0.000 0.413 205 L N 0.052 121.211 121.223 -0.107 0.000 2.079 205 L HA -0.240 4.110 4.340 0.017 0.000 0.210 205 L C 2.438 179.247 176.870 -0.102 0.000 1.081 205 L CA 1.401 56.115 54.840 -0.210 0.000 0.752 205 L CB -0.468 41.478 42.059 -0.189 0.000 0.896 205 L HN 0.295 nan 8.230 nan 0.000 0.433 206 L N -0.963 120.171 121.223 -0.148 0.000 2.240 206 L HA -0.080 4.270 4.340 0.017 0.000 0.211 206 L C 1.917 178.456 176.870 -0.551 0.000 1.106 206 L CA 0.715 55.394 54.840 -0.268 0.000 0.793 206 L CB -0.049 41.765 42.059 -0.409 0.000 0.927 206 L HN 0.267 nan 8.230 nan 0.000 0.446 207 V N -6.118 113.400 119.914 -0.660 0.000 3.426 207 V HA 0.552 4.682 4.120 0.017 0.000 0.279 207 V C 1.157 176.988 176.094 -0.439 0.000 1.544 207 V CA 0.322 62.113 62.300 -0.847 0.000 1.017 207 V CB 0.407 31.439 31.823 -1.319 0.000 0.821 207 V HN 0.320 nan 8.190 nan 0.000 0.432 208 G N 0.760 109.419 108.800 -0.235 0.000 2.175 208 G HA2 -0.259 3.711 3.960 0.017 0.000 0.244 208 G HA3 -0.259 3.711 3.960 0.017 0.000 0.244 208 G C -0.140 174.797 174.900 0.061 0.000 0.982 208 G CA 0.685 45.771 45.100 -0.023 0.000 0.641 208 G HN 1.698 nan 8.290 nan 0.000 0.527 209 Y N -1.500 118.846 120.300 0.076 0.000 2.588 209 Y HA 0.865 5.425 4.550 0.016 0.000 0.343 209 Y C -2.888 173.139 175.900 0.211 0.000 1.065 209 Y CA -3.034 55.133 58.100 0.112 0.000 1.038 209 Y CB 1.019 39.551 38.460 0.120 0.000 1.297 209 Y HN 0.071 nan 8.280 nan 0.000 0.467 210 P HA 0.276 nan 4.420 nan 0.000 0.282 210 P C -2.391 174.815 177.300 -0.156 0.000 1.259 210 P CA -2.030 61.102 63.100 0.054 0.000 0.826 210 P CB 1.909 33.592 31.700 -0.027 0.000 1.064 211 P HA 0.019 nan 4.420 nan 0.000 0.222 211 P C -0.244 176.488 177.300 -0.946 0.000 1.153 211 P CA 1.156 63.386 63.100 -1.450 0.000 0.798 211 P CB 0.146 30.539 31.700 -2.178 0.000 0.796 212 F N -0.082 119.803 119.950 -0.108 0.000 2.499 212 F HA 0.511 5.050 4.527 0.020 0.000 0.333 212 F C 0.030 175.975 175.800 0.242 0.000 1.138 212 F CA -0.771 57.267 58.000 0.064 0.000 0.945 212 F CB 1.611 40.666 39.000 0.091 0.000 1.181 212 F HN -0.040 nan 8.300 nan 0.000 0.435 213 W N 5.013 126.391 121.300 0.130 0.000 3.571 213 W HA 0.371 5.039 4.660 0.015 0.000 0.294 213 W C -2.619 173.937 176.519 0.061 0.000 1.257 213 W CA -0.578 56.818 57.345 0.085 0.000 1.206 213 W CB 2.137 31.632 29.460 0.059 0.000 1.325 213 W HN 0.535 nan 8.180 nan 0.000 0.546 214 D N 2.771 122.448 120.400 -1.206 0.000 2.836 214 D HA 0.058 4.708 4.640 0.017 0.000 0.215 214 D C 0.244 175.699 176.300 -1.408 0.000 1.255 214 D CA -0.214 53.192 54.000 -0.991 0.000 0.822 214 D CB 2.019 42.550 40.800 -0.448 0.000 1.656 214 D HN 0.564 nan 8.370 nan 0.000 0.511 215 E N 0.734 120.421 120.200 -0.854 0.000 2.418 215 E HA -0.061 4.299 4.350 0.017 0.000 0.197 215 E C 0.166 176.540 176.600 -0.377 0.000 1.026 215 E CA 0.512 56.587 56.400 -0.543 0.000 0.862 215 E CB 0.462 30.048 29.700 -0.191 0.000 0.799 215 E HN 0.293 nan 8.360 nan 0.000 0.518 216 D N 1.086 121.274 120.400 -0.354 0.000 2.317 216 D HA 0.010 4.660 4.640 0.017 0.000 0.234 216 D C 0.491 176.605 176.300 -0.311 0.000 1.112 216 D CA -0.068 53.792 54.000 -0.234 0.000 0.840 216 D CB 1.519 42.242 40.800 -0.129 0.000 1.078 216 D HN -0.041 nan 8.370 nan 0.000 0.486 217 Q N 2.712 122.294 119.800 -0.363 0.000 2.230 217 Q HA -0.151 4.199 4.340 0.017 0.000 0.202 217 Q C 1.000 176.669 176.000 -0.552 0.000 0.963 217 Q CA 1.178 56.648 55.803 -0.554 0.000 0.866 217 Q CB 0.203 28.576 28.738 -0.608 0.000 0.931 217 Q HN 0.659 nan 8.270 nan 0.000 0.452 218 H N -0.589 118.343 119.070 -0.231 0.000 2.353 218 H HA -0.068 4.498 4.556 0.016 0.000 0.300 218 H C 2.108 177.383 175.328 -0.088 0.000 1.090 218 H CA 1.690 57.667 56.048 -0.118 0.000 1.327 218 H CB 0.171 29.888 29.762 -0.074 0.000 1.383 218 H HN 0.136 nan 8.280 nan 0.000 0.508 219 R N -0.027 120.474 120.500 0.002 0.000 2.073 219 R HA -0.123 4.226 4.340 0.017 0.000 0.234 219 R C 2.219 178.498 176.300 -0.035 0.000 1.134 219 R CA 1.252 57.337 56.100 -0.024 0.000 0.952 219 R CB -0.437 29.823 30.300 -0.067 0.000 0.850 219 R HN 0.191 nan 8.270 nan 0.000 0.433 220 L N 0.053 121.197 121.223 -0.132 0.000 1.989 220 L HA -0.225 4.125 4.340 0.017 0.000 0.211 220 L C 1.936 178.864 176.870 0.096 0.000 1.071 220 L CA 1.840 56.639 54.840 -0.068 0.000 0.749 220 L CB -0.626 41.313 42.059 -0.200 0.000 0.890 220 L HN 0.117 nan 8.230 nan 0.000 0.431 221 Y N -0.015 120.267 120.300 -0.030 0.000 2.293 221 Y HA -0.046 4.514 4.550 0.016 0.000 0.291 221 Y C 2.610 178.482 175.900 -0.048 0.000 1.137 221 Y CA 0.527 58.603 58.100 -0.039 0.000 1.202 221 Y CB -1.549 36.906 38.460 -0.008 0.000 0.990 221 Y HN 0.339 nan 8.280 nan 0.000 0.537 222 A N -0.083 122.822 122.820 0.141 0.000 1.933 222 A HA -0.238 4.092 4.320 0.017 0.000 0.218 222 A C 2.185 179.800 177.584 0.052 0.000 1.175 222 A CA 1.706 53.788 52.037 0.074 0.000 0.628 222 A CB -0.654 18.382 19.000 0.059 0.000 0.814 222 A HN 0.503 nan 8.150 nan 0.000 0.444 223 Q N -0.509 119.334 119.800 0.071 0.000 2.046 223 Q HA -0.077 4.273 4.340 0.017 0.000 0.200 223 Q C 2.032 178.052 176.000 0.034 0.000 0.975 223 Q CA 1.538 57.413 55.803 0.119 0.000 0.836 223 Q CB -0.313 28.552 28.738 0.212 0.000 0.896 223 Q HN 0.738 nan 8.270 nan 0.000 0.428 224 I N 0.830 121.289 120.570 -0.185 0.000 2.179 224 I HA -0.308 3.872 4.170 0.017 0.000 0.242 224 I C 2.172 178.124 176.117 -0.274 0.000 1.088 224 I CA 1.296 62.276 61.300 -0.534 0.000 1.357 224 I CB -0.254 37.453 38.000 -0.488 0.000 1.051 224 I HN 0.130 nan 8.210 nan 0.000 0.409 225 K N 0.717 121.011 120.400 -0.176 0.000 2.152 225 K HA -0.138 4.192 4.320 0.017 0.000 0.206 225 K C 1.990 178.555 176.600 -0.058 0.000 1.048 225 K CA 1.488 57.684 56.287 -0.152 0.000 0.933 225 K CB -0.189 32.255 32.500 -0.093 0.000 0.721 225 K HN 0.346 nan 8.250 nan 0.000 0.447 226 A N 0.303 123.131 122.820 0.012 0.000 2.218 226 A HA 0.168 4.498 4.320 0.017 0.000 0.209 226 A C 1.290 178.965 177.584 0.153 0.000 1.168 226 A CA 0.742 52.818 52.037 0.065 0.000 0.804 226 A CB -0.194 18.844 19.000 0.064 0.000 0.834 226 A HN 0.380 nan 8.150 nan 0.000 0.482 227 G N -1.211 107.744 108.800 0.259 0.000 2.246 227 G HA2 0.052 4.022 3.960 0.017 0.000 0.273 227 G HA3 0.052 4.022 3.960 0.017 0.000 0.273 227 G C 0.298 175.492 174.900 0.491 0.000 1.055 227 G CA 0.376 45.794 45.100 0.529 0.000 0.851 227 G HN 1.590 nan 8.290 nan 0.000 0.500 228 A N 0.297 123.392 122.820 0.457 0.000 2.506 228 A HA 0.756 5.086 4.320 0.017 0.000 0.320 228 A C -0.038 177.737 177.584 0.319 0.000 1.424 228 A CA 0.167 52.356 52.037 0.253 0.000 1.044 228 A CB -0.059 19.040 19.000 0.166 0.000 1.140 228 A HN 1.757 nan 8.150 nan 0.000 0.538 229 Y N 0.050 120.320 120.300 -0.051 0.000 2.655 229 Y HA 0.797 5.355 4.550 0.012 0.000 0.336 229 Y C -0.769 174.908 175.900 -0.372 0.000 1.154 229 Y CA -1.553 56.349 58.100 -0.331 0.000 1.055 229 Y CB 1.098 39.084 38.460 -0.789 0.000 1.295 229 Y HN 0.521 nan 8.280 nan 0.000 0.465 230 D N -0.786 119.388 120.400 -0.376 0.000 2.798 230 D HA 0.365 5.015 4.640 0.017 0.000 0.308 230 D C -1.962 173.979 176.300 -0.598 0.000 1.187 230 D CA -1.005 52.681 54.000 -0.523 0.000 1.033 230 D CB 1.149 41.799 40.800 -0.250 0.000 1.445 230 D HN 0.629 nan 8.370 nan 0.000 0.550 231 Y N -0.763 119.367 120.300 -0.283 0.000 2.748 231 Y HA 0.421 4.995 4.550 0.040 0.000 0.359 231 Y C -2.286 173.563 175.900 -0.085 0.000 1.030 231 Y CA -1.938 55.769 58.100 -0.654 0.000 1.169 231 Y CB 1.480 39.447 38.460 -0.821 0.000 1.127 231 Y HN -0.013 nan 8.280 nan 0.000 0.644 232 P HA 0.093 nan 4.420 nan 0.000 0.269 232 P C -0.070 177.433 177.300 0.339 0.000 1.209 232 P CA 0.117 63.395 63.100 0.298 0.000 0.776 232 P CB 1.004 32.880 31.700 0.292 0.000 0.876 233 S N 3.368 119.183 115.700 0.192 0.000 2.603 233 S HA 0.257 4.737 4.470 0.017 0.000 0.268 233 S C -1.329 173.332 174.600 0.101 0.000 1.317 233 S CA -0.661 57.623 58.200 0.140 0.000 1.012 233 S CB -0.014 63.239 63.200 0.088 0.000 0.926 233 S HN 0.470 nan 8.310 nan 0.000 0.539 234 P HA 0.050 nan 4.420 nan 0.000 0.245 234 P C 1.157 178.461 177.300 0.007 0.000 1.203 234 P CA 0.207 63.330 63.100 0.039 0.000 0.792 234 P CB 0.110 31.817 31.700 0.012 0.000 0.997 235 E N -0.181 120.001 120.200 -0.030 0.000 2.110 235 E HA -0.194 4.166 4.350 0.017 0.000 0.193 235 E C 1.131 177.547 176.600 -0.306 0.000 0.988 235 E CA 1.150 57.415 56.400 -0.225 0.000 0.804 235 E CB -1.187 28.322 29.700 -0.319 0.000 0.745 235 E HN 0.348 nan 8.360 nan 0.000 0.458 236 W N 1.775 123.034 121.300 -0.069 0.000 3.047 236 W HA 0.054 4.710 4.660 -0.006 0.000 0.250 236 W C 1.416 177.882 176.519 -0.088 0.000 1.314 236 W CA 0.283 57.570 57.345 -0.097 0.000 1.540 236 W CB 0.322 29.770 29.460 -0.019 0.000 1.127 236 W HN 0.005 nan 8.180 nan 0.000 0.679 237 D N -0.533 119.937 120.400 0.117 0.000 2.117 237 D HA -0.163 4.487 4.640 0.017 0.000 0.197 237 D C 2.190 178.510 176.300 0.033 0.000 0.987 237 D CA 2.190 56.233 54.000 0.071 0.000 0.829 237 D CB -0.843 39.984 40.800 0.045 0.000 0.961 237 D HN 0.159 nan 8.370 nan 0.000 0.460 238 T N -1.970 112.584 114.554 -0.000 0.000 3.107 238 T HA 0.191 4.551 4.350 0.017 0.000 0.249 238 T C 0.727 175.423 174.700 -0.006 0.000 1.096 238 T CA -0.322 61.775 62.100 -0.006 0.000 1.012 238 T CB -0.075 68.783 68.868 -0.017 0.000 0.977 238 T HN -0.209 nan 8.240 nan 0.000 0.527 239 V N 3.867 123.777 119.914 -0.008 0.000 2.583 239 V HA 0.359 4.489 4.120 0.017 0.000 0.287 239 V C 1.199 177.298 176.094 0.008 0.000 1.051 239 V CA -0.777 61.526 62.300 0.003 0.000 1.010 239 V CB 0.899 32.733 31.823 0.018 0.000 0.988 239 V HN 0.688 nan 8.190 nan 0.000 0.478 240 T N 3.853 118.420 114.554 0.022 0.000 2.900 240 T HA 0.153 4.513 4.350 0.017 0.000 0.307 240 T C -1.425 173.222 174.700 -0.088 0.000 1.065 240 T CA -1.147 60.957 62.100 0.007 0.000 1.105 240 T CB 0.978 69.904 68.868 0.097 0.000 0.979 240 T HN 0.540 nan 8.240 nan 0.000 0.544 241 P HA -0.012 nan 4.420 nan 0.000 0.221 241 P C 1.087 178.295 177.300 -0.155 0.000 1.150 241 P CA 0.887 63.914 63.100 -0.122 0.000 0.800 241 P CB 0.124 31.788 31.700 -0.061 0.000 0.787 242 E N 0.436 120.565 120.200 -0.118 0.000 2.077 242 E HA -0.109 4.251 4.350 0.017 0.000 0.193 242 E C 2.264 178.581 176.600 -0.471 0.000 0.989 242 E CA 1.571 57.884 56.400 -0.145 0.000 0.800 242 E CB -1.194 28.546 29.700 0.068 0.000 0.746 242 E HN 0.163 nan 8.360 nan 0.000 0.452 243 A N 1.086 123.448 122.820 -0.763 0.000 1.902 243 A HA -0.238 4.092 4.320 0.017 0.000 0.217 243 A C 1.915 179.122 177.584 -0.627 0.000 1.181 243 A CA 1.734 53.053 52.037 -1.196 0.000 0.623 243 A CB -0.335 18.153 19.000 -0.854 0.000 0.818 243 A HN 0.097 nan 8.150 nan 0.000 0.443 244 K N -0.506 119.612 120.400 -0.469 0.000 2.097 244 K HA -0.076 4.254 4.320 0.017 0.000 0.205 244 K C 2.421 178.888 176.600 -0.222 0.000 1.050 244 K CA 1.248 57.242 56.287 -0.488 0.000 0.938 244 K CB -0.203 31.833 32.500 -0.773 0.000 0.718 244 K HN 0.446 nan 8.250 nan 0.000 0.442 245 S N 1.233 116.815 115.700 -0.197 0.000 2.368 245 S HA -0.125 4.355 4.470 0.017 0.000 0.225 245 S C 1.940 176.497 174.600 -0.072 0.000 1.030 245 S CA 0.856 59.002 58.200 -0.090 0.000 0.999 245 S CB -0.158 62.998 63.200 -0.072 0.000 0.844 245 S HN 0.237 nan 8.310 nan 0.000 0.459 246 L N 1.661 122.797 121.223 -0.145 0.000 2.046 246 L HA 0.102 4.452 4.340 0.017 0.000 0.208 246 L C 2.059 178.882 176.870 -0.078 0.000 1.077 246 L CA 1.701 56.481 54.840 -0.101 0.000 0.747 246 L CB -0.698 41.267 42.059 -0.156 0.000 0.896 246 L HN 0.416 nan 8.230 nan 0.000 0.432 247 I N -0.195 120.310 120.570 -0.110 0.000 2.208 247 I HA -0.302 3.878 4.170 0.017 0.000 0.245 247 I C 1.993 178.099 176.117 -0.019 0.000 1.097 247 I CA 1.418 62.683 61.300 -0.058 0.000 1.363 247 I CB -0.587 37.425 38.000 0.020 0.000 1.051 247 I HN 0.302 nan 8.210 nan 0.000 0.413 248 D N 0.465 120.910 120.400 0.076 0.000 2.144 248 D HA -0.136 4.514 4.640 0.017 0.000 0.199 248 D C 2.374 178.721 176.300 0.078 0.000 0.984 248 D CA 1.249 55.334 54.000 0.141 0.000 0.834 248 D CB -0.206 40.679 40.800 0.142 0.000 0.955 248 D HN 0.189 nan 8.370 nan 0.000 0.465 249 S N 0.062 115.789 115.700 0.045 0.000 2.399 249 S HA -0.072 4.408 4.470 0.017 0.000 0.231 249 S C 2.013 176.646 174.600 0.055 0.000 1.022 249 S CA 0.826 59.059 58.200 0.054 0.000 0.983 249 S CB -0.043 63.184 63.200 0.045 0.000 0.803 249 S HN 0.294 nan 8.310 nan 0.000 0.480 250 M N 0.420 120.023 119.600 0.006 0.000 2.287 250 M HA 0.146 4.636 4.480 0.017 0.000 0.266 250 M C 0.564 176.810 176.300 -0.089 0.000 1.079 250 M CA 0.940 56.232 55.300 -0.013 0.000 1.146 250 M CB -0.203 32.361 32.600 -0.060 0.000 1.374 250 M HN 0.123 nan 8.290 nan 0.000 0.435 251 L N 1.124 122.194 121.223 -0.254 0.000 2.955 251 L HA 0.137 4.487 4.340 0.017 0.000 0.238 251 L C -0.252 176.668 176.870 0.083 0.000 1.359 251 L CA -0.201 54.294 54.840 -0.575 0.000 1.214 251 L CB -0.978 40.608 42.059 -0.788 0.000 1.600 251 L HN 0.048 nan 8.230 nan 0.000 0.442 252 T N -0.541 114.184 114.554 0.285 0.000 2.744 252 T HA 0.142 4.502 4.350 0.017 0.000 0.291 252 T C 1.409 176.378 174.700 0.448 0.000 0.957 252 T CA -0.368 61.925 62.100 0.323 0.000 1.002 252 T CB 2.425 71.414 68.868 0.202 0.000 0.919 252 T HN -0.029 nan 8.240 nan 0.000 0.468 253 V N 2.960 123.095 119.914 0.367 0.000 2.358 253 V HA -0.068 4.062 4.120 0.017 0.000 0.246 253 V C 1.508 177.655 176.094 0.088 0.000 1.047 253 V CA 1.169 63.599 62.300 0.217 0.000 1.035 253 V CB -0.341 31.565 31.823 0.138 0.000 0.658 253 V HN 0.773 nan 8.190 nan 0.000 0.452 254 N N 1.477 120.237 118.700 0.100 0.000 2.405 254 N HA 0.065 4.815 4.740 0.017 0.000 0.260 254 N C -1.450 174.111 175.510 0.085 0.000 1.152 254 N CA -1.965 51.125 53.050 0.066 0.000 0.948 254 N CB 1.472 39.995 38.487 0.061 0.000 1.111 254 N HN 0.139 nan 8.380 nan 0.000 0.485 255 P HA -0.107 nan 4.420 nan 0.000 0.225 255 P C 0.435 177.787 177.300 0.086 0.000 1.148 255 P CA 1.048 64.203 63.100 0.091 0.000 0.779 255 P CB 0.411 32.156 31.700 0.075 0.000 0.780 256 K N 0.297 120.739 120.400 0.070 0.000 2.288 256 K HA -0.013 4.317 4.320 0.017 0.000 0.201 256 K C 1.620 178.260 176.600 0.066 0.000 1.048 256 K CA 0.873 57.197 56.287 0.062 0.000 0.956 256 K CB 0.043 32.572 32.500 0.049 0.000 0.746 256 K HN 0.273 nan 8.250 nan 0.000 0.461 257 K N 0.621 121.066 120.400 0.076 0.000 2.358 257 K HA 0.079 4.409 4.320 0.017 0.000 0.197 257 K C 0.565 177.221 176.600 0.095 0.000 1.025 257 K CA -0.217 56.117 56.287 0.078 0.000 1.104 257 K CB 0.636 33.180 32.500 0.074 0.000 0.855 257 K HN -0.018 nan 8.250 nan 0.000 0.531 258 R N 1.894 122.461 120.500 0.112 0.000 2.490 258 R HA 0.201 4.551 4.340 0.017 0.000 0.280 258 R C -0.103 176.264 176.300 0.112 0.000 1.077 258 R CA -0.241 55.939 56.100 0.133 0.000 1.065 258 R CB 0.489 30.894 30.300 0.175 0.000 1.003 258 R HN 0.055 nan 8.270 nan 0.000 0.470 259 I N 3.015 123.648 120.570 0.105 0.000 2.813 259 I HA -0.065 4.115 4.170 0.017 0.000 0.287 259 I C 0.489 176.670 176.117 0.107 0.000 1.196 259 I CA 0.574 61.930 61.300 0.094 0.000 1.421 259 I CB 0.859 38.908 38.000 0.082 0.000 1.365 259 I HN 0.809 nan 8.210 nan 0.000 0.591 260 T N 3.571 118.186 114.554 0.102 0.000 2.881 260 T HA 0.495 4.855 4.350 0.017 0.000 0.278 260 T C 1.001 175.770 174.700 0.115 0.000 0.982 260 T CA -0.208 61.965 62.100 0.122 0.000 0.989 260 T CB 1.631 70.568 68.868 0.115 0.000 1.058 260 T HN 0.697 nan 8.240 nan 0.000 0.529 261 A N 0.878 123.776 122.820 0.129 0.000 1.883 261 A HA -0.087 4.243 4.320 0.017 0.000 0.217 261 A C 2.018 179.647 177.584 0.076 0.000 1.186 261 A CA 1.784 53.870 52.037 0.082 0.000 0.624 261 A CB -1.159 17.857 19.000 0.026 0.000 0.822 261 A HN 0.907 nan 8.150 nan 0.000 0.444 262 D N -0.402 120.049 120.400 0.085 0.000 2.123 262 D HA -0.172 4.478 4.640 0.017 0.000 0.196 262 D C 2.207 178.552 176.300 0.075 0.000 0.992 262 D CA 1.680 55.726 54.000 0.077 0.000 0.833 262 D CB -0.409 40.437 40.800 0.077 0.000 0.954 262 D HN 0.664 nan 8.370 nan 0.000 0.455 263 Q N 0.144 119.990 119.800 0.078 0.000 2.119 263 Q HA -0.001 4.349 4.340 0.017 0.000 0.201 263 Q C 2.202 178.249 176.000 0.079 0.000 0.972 263 Q CA 1.318 57.166 55.803 0.074 0.000 0.847 263 Q CB -0.088 28.693 28.738 0.073 0.000 0.903 263 Q HN 0.219 nan 8.270 nan 0.000 0.433 264 A N 0.715 123.585 122.820 0.084 0.000 1.969 264 A HA -0.113 4.217 4.320 0.017 0.000 0.218 264 A C 1.940 179.585 177.584 0.101 0.000 1.169 264 A CA 0.923 53.016 52.037 0.093 0.000 0.635 264 A CB -0.492 18.563 19.000 0.091 0.000 0.810 264 A HN 0.299 nan 8.150 nan 0.000 0.445 265 L N -1.207 120.068 121.223 0.087 0.000 2.465 265 L HA -0.058 4.292 4.340 0.017 0.000 0.224 265 L C 1.847 178.765 176.870 0.080 0.000 1.145 265 L CA 0.930 55.820 54.840 0.083 0.000 0.834 265 L CB -0.106 41.996 42.059 0.072 0.000 0.944 265 L HN 0.311 nan 8.230 nan 0.000 0.451 266 K N -0.907 119.541 120.400 0.079 0.000 2.374 266 K HA 0.156 4.486 4.320 0.017 0.000 0.196 266 K C 0.205 176.854 176.600 0.081 0.000 1.023 266 K CA -0.177 56.153 56.287 0.072 0.000 1.103 266 K CB 0.753 33.291 32.500 0.064 0.000 0.848 266 K HN -0.016 nan 8.250 nan 0.000 0.528 267 V N 2.924 122.900 119.914 0.103 0.000 2.637 267 V HA 0.006 4.136 4.120 0.017 0.000 0.296 267 V C -1.487 174.690 176.094 0.140 0.000 1.046 267 V CA -1.139 61.235 62.300 0.122 0.000 1.066 267 V CB 1.140 33.051 31.823 0.147 0.000 0.968 267 V HN 0.038 nan 8.190 nan 0.000 0.483 268 P HA -0.176 nan 4.420 nan 0.000 0.216 268 P C 1.390 178.783 177.300 0.155 0.000 1.150 268 P CA 1.280 64.450 63.100 0.117 0.000 0.843 268 P CB 0.058 31.822 31.700 0.106 0.000 0.787 269 W N -0.088 121.228 121.300 0.026 0.000 2.392 269 W HA -0.142 4.516 4.660 -0.004 0.000 0.279 269 W C 1.703 178.242 176.519 0.034 0.000 1.225 269 W CA 1.222 58.583 57.345 0.026 0.000 1.233 269 W CB -0.345 29.131 29.460 0.026 0.000 1.122 269 W HN -0.181 nan 8.180 nan 0.000 0.561 270 I N -0.128 120.538 120.570 0.159 0.000 2.429 270 I HA -0.128 4.052 4.170 0.017 0.000 0.247 270 I C 2.053 178.153 176.117 -0.028 0.000 1.099 270 I CA 1.488 62.804 61.300 0.027 0.000 1.422 270 I CB -1.594 36.488 38.000 0.136 0.000 1.112 270 I HN 0.218 nan 8.210 nan 0.000 0.430 271 C N -1.633 117.678 119.300 0.017 0.000 3.000 271 C HA 0.363 4.833 4.460 0.017 0.000 0.286 271 C C 0.732 175.720 174.990 -0.005 0.000 1.343 271 C CA -0.834 58.189 59.018 0.007 0.000 1.742 271 C CB -2.227 25.533 27.740 0.032 0.000 2.200 271 C HN 0.250 nan 8.230 nan 0.000 0.621 272 N N 2.465 121.156 118.700 -0.014 0.000 2.439 272 N HA 0.200 4.949 4.740 0.017 0.000 0.243 272 N C -0.460 175.020 175.510 -0.050 0.000 1.088 272 N CA -0.138 52.902 53.050 -0.017 0.000 0.940 272 N CB 0.478 38.966 38.487 0.002 0.000 1.180 272 N HN 0.464 nan 8.380 nan 0.000 0.505 273 R N 1.942 122.416 120.500 -0.042 0.000 2.288 273 R HA 0.030 4.380 4.340 0.017 0.000 0.330 273 R C -0.025 176.239 176.300 -0.060 0.000 1.069 273 R CA -0.163 55.902 56.100 -0.058 0.000 0.941 273 R CB 0.531 30.805 30.300 -0.043 0.000 0.998 273 R HN 0.413 nan 8.270 nan 0.000 0.452 274 E N 4.016 124.167 120.200 -0.081 0.000 2.166 274 E HA -0.001 4.359 4.350 0.017 0.000 0.279 274 E C -0.049 176.504 176.600 -0.078 0.000 1.095 274 E CA -0.023 56.334 56.400 -0.072 0.000 0.888 274 E CB 0.542 30.193 29.700 -0.082 0.000 1.041 274 E HN 0.368 nan 8.360 nan 0.000 0.414 275 R N 3.526 123.989 120.500 -0.062 0.000 2.629 275 R HA 0.132 4.482 4.340 0.017 0.000 0.408 275 R C 1.338 177.603 176.300 -0.058 0.000 1.057 275 R CA -0.104 55.958 56.100 -0.064 0.000 1.119 275 R CB -0.017 30.253 30.300 -0.050 0.000 1.403 275 R HN 0.265 nan 8.270 nan 0.000 0.576 276 V N 0.670 120.551 119.914 -0.055 0.000 2.332 276 V HA -0.187 3.943 4.120 0.017 0.000 0.248 276 V C 2.047 178.105 176.094 -0.059 0.000 1.055 276 V CA 2.402 64.674 62.300 -0.048 0.000 1.038 276 V CB -0.421 31.376 31.823 -0.043 0.000 0.651 276 V HN 0.298 nan 8.190 nan 0.000 0.450 277 A N -0.197 122.576 122.820 -0.078 0.000 2.337 277 A HA 0.266 4.596 4.320 0.017 0.000 0.227 277 A C 1.380 178.887 177.584 -0.129 0.000 1.259 277 A CA 0.788 52.767 52.037 -0.095 0.000 0.870 277 A CB -0.185 18.755 19.000 -0.100 0.000 0.927 277 A HN 0.675 nan 8.150 nan 0.000 0.497 278 S N -1.991 113.637 115.700 -0.121 0.000 3.041 278 S HA 0.622 5.102 4.470 0.017 0.000 0.250 278 S C 0.400 174.948 174.600 -0.088 0.000 0.898 278 S CA 0.189 58.299 58.200 -0.150 0.000 1.100 278 S CB -0.604 62.503 63.200 -0.155 0.000 1.149 278 S HN 0.741 nan 8.310 nan 0.000 0.540 279 A N 2.138 124.925 122.820 -0.055 0.000 2.336 279 A HA 0.799 5.129 4.320 0.017 0.000 0.278 279 A C 0.600 178.220 177.584 0.060 0.000 1.371 279 A CA -0.915 51.120 52.037 -0.004 0.000 0.842 279 A CB -0.339 18.658 19.000 -0.005 0.000 1.363 279 A HN 0.945 nan 8.150 nan 0.000 0.517 280 I N -1.058 119.560 120.570 0.079 0.000 2.754 280 I HA 0.442 4.622 4.170 0.017 0.000 0.285 280 I C -0.014 176.223 176.117 0.200 0.000 1.166 280 I CA -0.226 61.160 61.300 0.143 0.000 1.417 280 I CB 0.326 38.358 38.000 0.053 0.000 1.382 280 I HN 0.759 nan 8.210 nan 0.000 0.588 281 H N 2.765 121.822 119.070 -0.023 0.000 2.930 281 H HA 0.532 5.098 4.556 0.018 0.000 0.371 281 H C -1.097 174.219 175.328 -0.020 0.000 1.169 281 H CA -1.441 54.593 56.048 -0.023 0.000 1.157 281 H CB 0.642 30.388 29.762 -0.027 0.000 1.789 281 H HN 0.630 nan 8.280 nan 0.000 0.547 282 R N 1.473 121.926 120.500 -0.078 0.000 2.570 282 R HA 0.196 4.546 4.340 0.017 0.000 0.277 282 R C -0.199 175.990 176.300 -0.185 0.000 1.039 282 R CA 0.206 56.230 56.100 -0.126 0.000 1.065 282 R CB 0.505 30.775 30.300 -0.050 0.000 0.964 282 R HN 0.593 nan 8.270 nan 0.000 0.428 283 Q N 1.515 121.195 119.800 -0.200 0.000 2.356 283 Q HA 0.221 4.571 4.340 0.017 0.000 0.270 283 Q C -0.937 175.012 176.000 -0.085 0.000 1.058 283 Q CA -0.942 54.764 55.803 -0.161 0.000 0.802 283 Q CB 2.343 30.946 28.738 -0.225 0.000 1.303 283 Q HN 0.461 nan 8.270 nan 0.000 0.444 287 D N 2.334 122.727 120.400 -0.012 0.000 2.478 287 D HA 0.435 5.085 4.640 0.017 0.000 0.240 287 D C -0.444 175.850 176.300 -0.010 0.000 1.364 287 D CA -0.124 53.870 54.000 -0.011 0.000 0.987 287 D CB 1.615 42.408 40.800 -0.011 0.000 1.328 287 D HN 0.573 nan 8.370 nan 0.000 0.584 288 C N 4.347 123.642 119.300 -0.010 0.000 2.638 288 C HA 0.411 4.881 4.460 0.017 0.000 0.282 288 C C 0.288 175.273 174.990 -0.008 0.000 1.473 288 C CA -0.453 58.560 59.018 -0.009 0.000 1.781 288 C CB -1.714 26.020 27.740 -0.009 0.000 2.780 288 C HN 0.419 nan 8.230 nan 0.000 0.531 289 L N 0.000 121.218 121.223 -0.008 0.000 2.949 289 L HA 0.000 4.350 4.340 0.017 0.000 0.249 289 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 289 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502