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 2wer_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LREIVSNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAKSG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N 1.994 124.826 122.820 0.019 0.000 2.354 2 A HA 0.807 5.128 4.320 0.001 0.000 0.269 2 A C 0.232 177.834 177.584 0.031 0.000 1.109 2 A CA -0.185 51.860 52.037 0.014 0.000 0.800 2 A CB 0.463 19.464 19.000 0.002 0.000 1.045 2 A HN 0.714 nan 8.150 nan 0.000 0.489 3 S N 0.893 116.603 115.700 0.017 0.000 2.592 3 S HA 0.253 4.723 4.470 0.001 0.000 0.271 3 S C 0.042 174.633 174.600 -0.015 0.000 1.326 3 S CA -0.233 57.982 58.200 0.025 0.000 1.024 3 S CB 0.462 63.662 63.200 -0.000 0.000 0.921 3 S HN 0.710 nan 8.310 nan 0.000 0.527 4 E N 0.872 121.070 120.200 -0.003 0.000 2.195 4 E HA 0.404 4.754 4.350 0.001 0.000 0.271 4 E C -0.920 175.486 176.600 -0.324 0.000 0.923 4 E CA -0.564 55.726 56.400 -0.184 0.000 0.790 4 E CB 1.687 31.298 29.700 -0.149 0.000 1.155 4 E HN 0.392 nan 8.360 nan 0.000 0.402 5 T N 2.599 116.812 114.554 -0.568 0.000 2.823 5 T HA 0.536 4.887 4.350 0.001 0.000 0.279 5 T C -0.938 173.215 174.700 -0.912 0.000 0.998 5 T CA -0.482 61.296 62.100 -0.536 0.000 0.994 5 T CB 0.335 69.010 68.868 -0.321 0.000 0.960 5 T HN 0.208 nan 8.240 nan 0.000 0.448 6 F N 1.036 120.557 119.950 -0.715 0.000 2.577 6 F HA 0.478 5.005 4.527 0.001 0.000 0.318 6 F C 0.376 175.740 175.800 -0.727 0.000 1.065 6 F CA -1.258 56.261 58.000 -0.803 0.000 0.929 6 F CB 1.522 39.782 39.000 -1.234 0.000 1.237 6 F HN 0.295 nan 8.300 nan 0.000 0.468 7 E N 1.461 121.561 120.200 -0.166 0.000 2.216 7 E HA 0.270 4.621 4.350 0.001 0.000 0.279 7 E C -0.963 175.727 176.600 0.149 0.000 0.997 7 E CA -0.546 55.849 56.400 -0.008 0.000 0.817 7 E CB 1.264 30.991 29.700 0.046 0.000 1.096 7 E HN 0.355 nan 8.360 nan 0.000 0.393 8 F N 1.417 121.545 119.950 0.297 0.000 2.471 8 F HA -0.023 4.505 4.527 0.001 0.000 0.353 8 F C 1.615 177.533 175.800 0.197 0.000 1.113 8 F CA -0.069 58.142 58.000 0.350 0.000 1.262 8 F CB 0.621 39.788 39.000 0.278 0.000 1.146 8 F HN 0.348 nan 8.300 nan 0.000 0.578 9 Q N 3.035 123.070 119.800 0.392 0.000 2.354 9 Q HA 0.056 4.397 4.340 0.001 0.000 0.310 9 Q C 0.835 176.943 176.000 0.179 0.000 1.104 9 Q CA 0.325 56.265 55.803 0.228 0.000 0.968 9 Q CB 1.147 29.988 28.738 0.173 0.000 1.251 9 Q HN 0.835 nan 8.270 nan 0.000 0.411 10 A N 4.014 126.902 122.820 0.113 0.000 1.883 10 A HA -0.241 4.080 4.320 0.001 0.000 0.217 10 A C 1.634 179.234 177.584 0.027 0.000 1.186 10 A CA 1.944 54.022 52.037 0.069 0.000 0.624 10 A CB -0.638 18.392 19.000 0.049 0.000 0.822 10 A HN 0.961 nan 8.150 nan 0.000 0.444 11 E N -0.709 119.504 120.200 0.022 0.000 2.418 11 E HA -0.017 4.334 4.350 0.001 0.000 0.197 11 E C 1.646 178.206 176.600 -0.066 0.000 1.026 11 E CA 0.570 56.963 56.400 -0.012 0.000 0.862 11 E CB -0.165 29.539 29.700 0.008 0.000 0.799 11 E HN 0.730 nan 8.360 nan 0.000 0.518 12 I N 0.717 121.242 120.570 -0.075 0.000 2.400 12 I HA -0.169 4.001 4.170 0.001 0.000 0.248 12 I C 2.234 178.142 176.117 -0.349 0.000 1.109 12 I CA 0.934 62.088 61.300 -0.243 0.000 1.425 12 I CB -0.126 37.801 38.000 -0.122 0.000 1.094 12 I HN 0.008 nan 8.210 nan 0.000 0.425 13 T N 0.196 114.612 114.554 -0.229 0.000 2.759 13 T HA -0.210 4.140 4.350 0.001 0.000 0.269 13 T C 1.903 176.481 174.700 -0.202 0.000 1.042 13 T CA 1.135 63.080 62.100 -0.258 0.000 1.140 13 T CB -0.171 68.646 68.868 -0.085 0.000 0.864 13 T HN 0.261 nan 8.240 nan 0.000 0.455 14 Q N 0.448 120.167 119.800 -0.136 0.000 2.016 14 Q HA -0.030 4.311 4.340 0.001 0.000 0.200 14 Q C 2.464 178.391 176.000 -0.121 0.000 0.978 14 Q CA 1.159 56.899 55.803 -0.106 0.000 0.833 14 Q CB -0.719 27.978 28.738 -0.067 0.000 0.895 14 Q HN 0.442 nan 8.270 nan 0.000 0.427 15 L N 0.563 121.706 121.223 -0.134 0.000 2.013 15 L HA -0.218 4.123 4.340 0.001 0.000 0.212 15 L C 2.277 179.073 176.870 -0.123 0.000 1.073 15 L CA 1.781 56.561 54.840 -0.100 0.000 0.753 15 L CB -0.589 41.398 42.059 -0.120 0.000 0.890 15 L HN 0.214 nan 8.230 nan 0.000 0.432 16 M N -1.228 118.218 119.600 -0.255 0.000 2.286 16 M HA -0.283 4.198 4.480 0.001 0.000 0.262 16 M C 2.535 178.712 176.300 -0.206 0.000 1.071 16 M CA 2.442 57.575 55.300 -0.279 0.000 1.091 16 M CB -0.934 31.358 32.600 -0.514 0.000 1.260 16 M HN 0.443 nan 8.290 nan 0.000 0.442 17 S N 0.782 116.354 115.700 -0.213 0.000 2.402 17 S HA -0.138 4.333 4.470 0.001 0.000 0.233 17 S C 1.786 176.310 174.600 -0.127 0.000 1.030 17 S CA 1.501 59.592 58.200 -0.182 0.000 1.003 17 S CB -0.662 62.450 63.200 -0.147 0.000 0.813 17 S HN 0.426 nan 8.310 nan 0.000 0.477 18 L N -0.016 121.146 121.223 -0.102 0.000 2.131 18 L HA -0.003 4.338 4.340 0.001 0.000 0.210 18 L C 2.268 179.093 176.870 -0.076 0.000 1.092 18 L CA 1.418 56.204 54.840 -0.090 0.000 0.759 18 L CB -0.849 41.163 42.059 -0.079 0.000 0.903 18 L HN 0.250 nan 8.230 nan 0.000 0.435 19 I N 0.331 120.878 120.570 -0.037 0.000 2.252 19 I HA -0.255 3.916 4.170 0.001 0.000 0.245 19 I C 2.627 178.758 176.117 0.024 0.000 1.102 19 I CA 1.663 62.978 61.300 0.027 0.000 1.385 19 I CB -0.200 37.872 38.000 0.120 0.000 1.064 19 I HN 0.255 nan 8.210 nan 0.000 0.414 20 I N 0.940 121.509 120.570 -0.003 0.000 2.493 20 I HA -0.205 3.966 4.170 0.001 0.000 0.254 20 I C 1.010 177.119 176.117 -0.013 0.000 1.160 20 I CA 1.393 62.711 61.300 0.030 0.000 1.445 20 I CB -0.050 37.950 38.000 -0.000 0.000 1.086 20 I HN 0.273 nan 8.210 nan 0.000 0.433 21 N N 0.975 119.642 118.700 -0.054 0.000 2.380 21 N HA 0.076 4.817 4.740 0.001 0.000 0.255 21 N C -0.138 175.300 175.510 -0.120 0.000 1.158 21 N CA 0.092 53.098 53.050 -0.072 0.000 0.878 21 N CB 0.424 38.865 38.487 -0.077 0.000 1.138 21 N HN 0.176 nan 8.380 nan 0.000 0.509 22 T N -0.278 114.194 114.554 -0.138 0.000 2.875 22 T HA 0.188 4.539 4.350 0.001 0.000 0.284 22 T C 1.031 175.590 174.700 -0.235 0.000 0.995 22 T CA -0.457 61.474 62.100 -0.281 0.000 1.060 22 T CB 1.737 70.420 68.868 -0.309 0.000 0.967 22 T HN -0.028 nan 8.240 nan 0.000 0.476 23 V N 5.987 125.700 119.914 -0.336 0.000 3.633 23 V HA 0.336 4.456 4.120 0.001 0.000 0.283 23 V C -0.520 175.577 176.094 0.005 0.000 1.305 23 V CA -0.017 62.201 62.300 -0.136 0.000 1.153 23 V CB -1.417 30.357 31.823 -0.082 0.000 0.950 23 V HN 0.767 nan 8.190 nan 0.000 0.432 24 Y N 1.264 121.582 120.300 0.029 0.000 2.397 24 Y HA 0.455 5.006 4.550 0.001 0.000 0.335 24 Y C 1.417 177.345 175.900 0.048 0.000 1.213 24 Y CA -0.544 57.577 58.100 0.035 0.000 1.391 24 Y CB 0.257 38.738 38.460 0.035 0.000 1.293 24 Y HN 0.192 nan 8.280 nan 0.000 0.557 25 S N 0.880 116.723 115.700 0.238 0.000 2.626 25 S HA 0.067 4.538 4.470 0.001 0.000 0.257 25 S C 0.513 175.202 174.600 0.149 0.000 1.288 25 S CA -0.230 58.061 58.200 0.153 0.000 0.980 25 S CB -0.022 63.243 63.200 0.108 0.000 0.975 25 S HN 0.824 nan 8.310 nan 0.000 0.577 26 N N -0.173 118.608 118.700 0.135 0.000 2.783 26 N HA -0.149 4.592 4.740 0.001 0.000 0.247 26 N C -0.028 175.571 175.510 0.148 0.000 1.089 26 N CA 0.469 53.599 53.050 0.133 0.000 0.690 26 N CB -1.197 37.350 38.487 0.100 0.000 0.991 26 N HN 0.560 nan 8.380 nan 0.000 0.552 27 K N 0.073 120.582 120.400 0.183 0.000 2.574 27 K HA -0.121 4.200 4.320 0.001 0.000 0.193 27 K C 1.495 178.218 176.600 0.204 0.000 1.035 27 K CA 1.263 57.654 56.287 0.172 0.000 0.982 27 K CB 0.026 32.622 32.500 0.161 0.000 0.795 27 K HN 0.675 nan 8.250 nan 0.000 0.491 28 E N 0.318 120.646 120.200 0.214 0.000 2.400 28 E HA -0.040 4.310 4.350 0.001 0.000 0.195 28 E C 1.555 178.092 176.600 -0.103 0.000 1.012 28 E CA 0.110 56.610 56.400 0.166 0.000 0.875 28 E CB 0.113 29.996 29.700 0.304 0.000 0.859 28 E HN 0.081 nan 8.360 nan 0.000 0.498 29 I N 2.374 122.888 120.570 -0.092 0.000 2.530 29 I HA -0.224 3.946 4.170 0.001 0.000 0.257 29 I C 2.186 178.179 176.117 -0.207 0.000 1.179 29 I CA 1.090 62.256 61.300 -0.223 0.000 1.440 29 I CB -1.120 36.805 38.000 -0.124 0.000 1.087 29 I HN 0.288 nan 8.210 nan 0.000 0.440 30 F N 0.754 120.591 119.950 -0.188 0.000 2.154 30 F HA -0.241 4.287 4.527 0.001 0.000 0.301 30 F C 2.144 177.834 175.800 -0.184 0.000 1.087 30 F CA 1.244 59.127 58.000 -0.196 0.000 1.274 30 F CB -1.047 37.804 39.000 -0.249 0.000 1.009 30 F HN 0.009 nan 8.300 nan 0.000 0.485 31 L N 2.027 122.343 121.223 -1.513 0.000 2.072 31 L HA -0.052 4.289 4.340 0.001 0.000 0.205 31 L C 2.833 179.421 176.870 -0.469 0.000 1.079 31 L CA 1.941 56.106 54.840 -1.124 0.000 0.752 31 L CB -0.914 40.522 42.059 -1.038 0.000 0.906 31 L HN 0.342 nan 8.230 nan 0.000 0.436 32 R N -1.243 119.046 120.500 -0.352 0.000 2.120 32 R HA -0.117 4.224 4.340 0.001 0.000 0.234 32 R C 1.709 177.932 176.300 -0.128 0.000 1.123 32 R CA 1.257 57.253 56.100 -0.172 0.000 0.975 32 R CB -0.837 29.395 30.300 -0.114 0.000 0.866 32 R HN 0.291 nan 8.270 nan 0.000 0.446 33 E N 1.542 121.654 120.200 -0.146 0.000 2.051 33 E HA -0.121 4.230 4.350 0.001 0.000 0.192 33 E C 2.173 178.731 176.600 -0.071 0.000 0.991 33 E CA 1.161 57.508 56.400 -0.087 0.000 0.799 33 E CB -0.281 29.374 29.700 -0.074 0.000 0.748 33 E HN 0.436 nan 8.360 nan 0.000 0.449 34 I N 0.678 121.191 120.570 -0.095 0.000 2.163 34 I HA -0.254 3.917 4.170 0.001 0.000 0.243 34 I C 2.395 178.479 176.117 -0.056 0.000 1.085 34 I CA 0.955 62.219 61.300 -0.060 0.000 1.347 34 I CB -0.256 37.701 38.000 -0.071 0.000 1.044 34 I HN -0.049 nan 8.210 nan 0.000 0.408 35 V N -0.180 119.690 119.914 -0.074 0.000 2.427 35 V HA -0.256 3.864 4.120 0.001 0.000 0.248 35 V C 2.572 178.656 176.094 -0.016 0.000 1.051 35 V CA 2.014 64.290 62.300 -0.039 0.000 1.048 35 V CB -0.389 31.413 31.823 -0.035 0.000 0.666 35 V HN 0.466 nan 8.190 nan 0.000 0.456 36 S N 0.389 116.076 115.700 -0.021 0.000 2.356 36 S HA -0.246 4.224 4.470 0.001 0.000 0.223 36 S C 1.817 176.407 174.600 -0.017 0.000 1.032 36 S CA 2.278 60.475 58.200 -0.004 0.000 1.005 36 S CB -0.565 62.630 63.200 -0.008 0.000 0.867 36 S HN 0.745 nan 8.310 nan 0.000 0.449 37 N N 0.766 119.445 118.700 -0.035 0.000 2.120 37 N HA -0.031 4.710 4.740 0.001 0.000 0.188 37 N C 2.071 177.537 175.510 -0.073 0.000 1.024 37 N CA 0.992 54.010 53.050 -0.054 0.000 0.852 37 N CB -0.323 38.132 38.487 -0.052 0.000 1.003 37 N HN 0.520 nan 8.380 nan 0.000 0.424 38 A N 0.476 123.253 122.820 -0.071 0.000 1.902 38 A HA -0.172 4.149 4.320 0.001 0.000 0.217 38 A C 2.290 179.790 177.584 -0.139 0.000 1.181 38 A CA 1.715 53.687 52.037 -0.107 0.000 0.623 38 A CB -0.888 18.057 19.000 -0.091 0.000 0.818 38 A HN 0.277 nan 8.150 nan 0.000 0.443 39 S N -0.195 115.471 115.700 -0.056 0.000 2.359 39 S HA -0.212 4.259 4.470 0.001 0.000 0.224 39 S C 1.699 176.300 174.600 0.002 0.000 1.035 39 S CA 1.840 60.053 58.200 0.022 0.000 1.018 39 S CB -0.566 62.733 63.200 0.165 0.000 0.876 39 S HN 0.579 nan 8.310 nan 0.000 0.448 40 D N 1.397 121.789 120.400 -0.013 0.000 2.117 40 D HA -0.027 4.614 4.640 0.001 0.000 0.197 40 D C 2.209 178.467 176.300 -0.070 0.000 0.987 40 D CA 1.326 55.310 54.000 -0.027 0.000 0.829 40 D CB -0.712 40.063 40.800 -0.041 0.000 0.961 40 D HN 0.506 nan 8.370 nan 0.000 0.460 41 A N 0.496 123.248 122.820 -0.114 0.000 1.933 41 A HA -0.109 4.212 4.320 0.001 0.000 0.218 41 A C 2.374 179.853 177.584 -0.175 0.000 1.175 41 A CA 0.864 52.818 52.037 -0.139 0.000 0.628 41 A CB -0.694 18.211 19.000 -0.159 0.000 0.814 41 A HN 0.200 nan 8.150 nan 0.000 0.444 42 L N -0.626 120.430 121.223 -0.279 0.000 2.093 42 L HA -0.159 4.182 4.340 0.001 0.000 0.208 42 L C 2.078 178.847 176.870 -0.169 0.000 1.085 42 L CA 1.214 55.802 54.840 -0.421 0.000 0.755 42 L CB -0.576 40.827 42.059 -1.094 0.000 0.904 42 L HN 0.262 nan 8.230 nan 0.000 0.435 43 D N 0.198 120.589 120.400 -0.016 0.000 2.116 43 D HA -0.204 4.437 4.640 0.001 0.000 0.193 43 D C 2.180 178.527 176.300 0.078 0.000 0.998 43 D CA 1.261 55.334 54.000 0.122 0.000 0.836 43 D CB -0.040 40.819 40.800 0.099 0.000 0.951 43 D HN 0.049 nan 8.370 nan 0.000 0.449 44 K N 0.302 120.707 120.400 0.009 0.000 2.026 44 K HA -0.065 4.256 4.320 0.001 0.000 0.208 44 K C 1.995 178.628 176.600 0.055 0.000 1.048 44 K CA 0.279 56.579 56.287 0.021 0.000 0.929 44 K CB -0.561 31.921 32.500 -0.030 0.000 0.713 44 K HN 0.106 nan 8.250 nan 0.000 0.439 45 I N 0.580 121.149 120.570 -0.001 0.000 2.394 45 I HA -0.156 4.015 4.170 0.001 0.000 0.251 45 I C 2.148 178.282 176.117 0.029 0.000 1.136 45 I CA 1.253 62.551 61.300 -0.005 0.000 1.425 45 I CB -0.097 37.867 38.000 -0.059 0.000 1.079 45 I HN 0.059 nan 8.210 nan 0.000 0.425 46 R N -1.089 119.446 120.500 0.058 0.000 2.066 46 R HA -0.232 4.109 4.340 0.001 0.000 0.232 46 R C 2.453 178.806 176.300 0.089 0.000 1.131 46 R CA 1.702 57.851 56.100 0.082 0.000 0.955 46 R CB -0.617 29.766 30.300 0.139 0.000 0.851 46 R HN 0.425 nan 8.270 nan 0.000 0.432 47 Y N 1.540 121.848 120.300 0.014 0.000 2.128 47 Y HA -0.309 4.241 4.550 0.001 0.000 0.284 47 Y C 2.235 178.133 175.900 -0.002 0.000 1.154 47 Y CA 2.387 60.491 58.100 0.006 0.000 1.149 47 Y CB -0.121 38.340 38.460 0.003 0.000 0.976 47 Y HN 0.042 nan 8.280 nan 0.000 0.505 48 K N 0.277 120.756 120.400 0.132 0.000 2.147 48 K HA -0.157 4.164 4.320 0.001 0.000 0.205 48 K C 2.060 178.639 176.600 -0.035 0.000 1.049 48 K CA 1.763 58.079 56.287 0.047 0.000 0.936 48 K CB -0.624 31.913 32.500 0.062 0.000 0.722 48 K HN 0.338 nan 8.250 nan 0.000 0.446 49 S N 0.484 116.167 115.700 -0.028 0.000 2.447 49 S HA -0.082 4.389 4.470 0.001 0.000 0.233 49 S C 1.906 176.465 174.600 -0.068 0.000 1.006 49 S CA 0.887 59.066 58.200 -0.036 0.000 0.957 49 S CB -0.584 62.607 63.200 -0.014 0.000 0.773 49 S HN 0.371 nan 8.310 nan 0.000 0.507 50 L N 1.886 123.031 121.223 -0.129 0.000 2.083 50 L HA -0.070 4.271 4.340 0.001 0.000 0.209 50 L C 2.673 179.469 176.870 -0.125 0.000 1.083 50 L CA 1.536 56.284 54.840 -0.152 0.000 0.752 50 L CB -0.560 41.335 42.059 -0.273 0.000 0.899 50 L HN 0.601 nan 8.230 nan 0.000 0.433 51 S N -3.827 111.798 115.700 -0.125 0.000 2.559 51 S HA 0.095 4.566 4.470 0.001 0.000 0.226 51 S C 0.415 174.984 174.600 -0.052 0.000 1.000 51 S CA -0.395 57.755 58.200 -0.084 0.000 0.948 51 S CB 0.436 63.584 63.200 -0.086 0.000 0.870 51 S HN 0.205 nan 8.310 nan 0.000 0.497 52 D N 2.009 122.381 120.400 -0.047 0.000 2.552 52 D HA 0.326 4.966 4.640 0.001 0.000 0.285 52 D C -2.182 174.103 176.300 -0.024 0.000 1.206 52 D CA -1.949 52.034 54.000 -0.028 0.000 0.826 52 D CB 1.601 42.390 40.800 -0.019 0.000 1.179 52 D HN 0.000 nan 8.370 nan 0.000 0.508 53 P HA -0.130 nan 4.420 nan 0.000 0.219 53 P C 0.942 178.236 177.300 -0.009 0.000 1.146 53 P CA 0.772 63.862 63.100 -0.017 0.000 0.808 53 P CB 0.500 32.191 31.700 -0.015 0.000 0.779 54 K N -0.453 119.942 120.400 -0.008 0.000 2.486 54 K HA -0.024 4.297 4.320 0.001 0.000 0.194 54 K C 2.159 178.757 176.600 -0.003 0.000 1.033 54 K CA 0.426 56.710 56.287 -0.004 0.000 1.004 54 K CB -0.130 32.368 32.500 -0.003 0.000 0.798 54 K HN 0.131 nan 8.250 nan 0.000 0.495 55 Q N 0.538 120.334 119.800 -0.006 0.000 2.226 55 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 55 Q C 1.914 177.909 176.000 -0.008 0.000 0.975 55 Q CA 1.002 56.801 55.803 -0.007 0.000 0.866 55 Q CB 0.001 28.734 28.738 -0.009 0.000 0.915 55 Q HN 0.419 nan 8.270 nan 0.000 0.440 56 L N 0.337 121.557 121.223 -0.005 0.000 2.291 56 L HA -0.117 4.223 4.340 0.001 0.000 0.214 56 L C 1.938 178.811 176.870 0.004 0.000 1.120 56 L CA 0.658 55.496 54.840 -0.002 0.000 0.799 56 L CB -0.189 41.873 42.059 0.005 0.000 0.925 56 L HN 0.202 nan 8.230 nan 0.000 0.446 57 E N -0.279 119.925 120.200 0.006 0.000 2.265 57 E HA -0.178 4.173 4.350 0.001 0.000 0.196 57 E C 1.994 178.602 176.600 0.014 0.000 0.996 57 E CA 1.617 58.024 56.400 0.011 0.000 0.832 57 E CB -0.031 29.674 29.700 0.008 0.000 0.756 57 E HN 0.575 nan 8.360 nan 0.000 0.491 58 T N -1.035 113.524 114.554 0.010 0.000 2.962 58 T HA -0.128 4.223 4.350 0.001 0.000 0.270 58 T C 0.762 175.474 174.700 0.020 0.000 1.088 58 T CA 0.953 63.060 62.100 0.012 0.000 1.127 58 T CB 0.134 69.005 68.868 0.005 0.000 0.883 58 T HN -0.032 nan 8.240 nan 0.000 0.493 59 E N 0.649 120.861 120.200 0.021 0.000 2.656 59 E HA 0.289 4.639 4.350 0.001 0.000 0.395 59 E C -2.792 173.834 176.600 0.043 0.000 1.028 59 E CA -1.352 55.074 56.400 0.042 0.000 0.728 59 E CB 0.943 30.661 29.700 0.029 0.000 1.577 59 E HN -0.035 nan 8.360 nan 0.000 0.384 60 P HA 0.066 nan 4.420 nan 0.000 0.222 60 P C -0.445 176.904 177.300 0.082 0.000 1.153 60 P CA 0.485 63.617 63.100 0.054 0.000 0.798 60 P CB 0.294 32.024 31.700 0.050 0.000 0.796 61 D N 0.160 120.644 120.400 0.140 0.000 2.308 61 D HA 0.187 4.827 4.640 0.001 0.000 0.251 61 D C 0.107 176.540 176.300 0.221 0.000 1.127 61 D CA 0.146 54.280 54.000 0.224 0.000 0.876 61 D CB 0.597 41.579 40.800 0.303 0.000 1.176 61 D HN 0.039 nan 8.370 nan 0.000 0.446 62 L N 4.082 125.410 121.223 0.175 0.000 2.264 62 L HA 0.451 4.792 4.340 0.001 0.000 0.287 62 L C -0.559 176.388 176.870 0.129 0.000 1.039 62 L CA -0.816 54.039 54.840 0.026 0.000 0.829 62 L CB -0.267 41.837 42.059 0.075 0.000 1.211 62 L HN 0.303 nan 8.230 nan 0.000 0.427 63 F N 2.160 122.095 119.950 -0.025 0.000 2.662 63 F HA 0.764 5.292 4.527 0.002 0.000 0.312 63 F C -1.171 174.607 175.800 -0.037 0.000 1.113 63 F CA -1.314 56.691 58.000 0.009 0.000 0.951 63 F CB 1.216 40.226 39.000 0.018 0.000 1.344 63 F HN 0.037 nan 8.300 nan 0.000 0.462 64 I N 2.243 122.956 120.570 0.240 0.000 2.433 64 I HA 0.585 4.755 4.170 0.001 0.000 0.292 64 I C -0.714 175.571 176.117 0.279 0.000 1.001 64 I CA -0.770 60.627 61.300 0.161 0.000 1.119 64 I CB 2.168 40.213 38.000 0.075 0.000 1.289 64 I HN 0.756 nan 8.210 nan 0.000 0.438 65 R N 6.881 127.537 120.500 0.260 0.000 2.538 65 R HA 0.661 5.002 4.340 0.001 0.000 0.292 65 R C -1.851 174.513 176.300 0.107 0.000 1.008 65 R CA -0.503 55.711 56.100 0.188 0.000 0.896 65 R CB 1.590 32.015 30.300 0.209 0.000 1.187 65 R HN 0.636 nan 8.270 nan 0.000 0.440 66 I N 3.329 123.938 120.570 0.066 0.000 2.378 66 I HA 0.326 4.497 4.170 0.001 0.000 0.291 66 I C -0.527 175.612 176.117 0.037 0.000 0.992 66 I CA -0.665 60.666 61.300 0.051 0.000 1.154 66 I CB 2.433 40.461 38.000 0.046 0.000 1.315 66 I HN 0.560 nan 8.210 nan 0.000 0.448 67 T N 6.664 121.237 114.554 0.032 0.000 2.963 67 T HA 0.337 4.688 4.350 0.001 0.000 0.328 67 T C -2.606 172.100 174.700 0.012 0.000 1.048 67 T CA -1.352 60.758 62.100 0.017 0.000 1.033 67 T CB 1.385 70.259 68.868 0.011 0.000 1.010 67 T HN 0.196 nan 8.240 nan 0.000 0.469 68 P HA 0.272 nan 4.420 nan 0.000 0.271 68 P C -0.466 176.831 177.300 -0.004 0.000 1.220 68 P CA -0.419 62.689 63.100 0.014 0.000 0.768 68 P CB 0.513 32.228 31.700 0.025 0.000 0.848 69 K N 4.992 125.379 120.400 -0.021 0.000 2.606 69 K HA 0.233 4.553 4.320 0.001 0.000 0.196 69 K C -2.035 174.553 176.600 -0.019 0.000 1.048 69 K CA -1.499 54.773 56.287 -0.025 0.000 1.017 69 K CB 1.118 33.590 32.500 -0.046 0.000 1.413 69 K HN 0.240 nan 8.250 nan 0.000 0.568 70 P HA -0.254 nan 4.420 nan 0.000 0.215 70 P C 1.537 178.841 177.300 0.007 0.000 1.153 70 P CA 1.554 64.656 63.100 0.003 0.000 0.853 70 P CB 0.375 32.078 31.700 0.006 0.000 0.788 71 E N 0.247 120.452 120.200 0.008 0.000 2.086 71 E HA -0.316 4.035 4.350 0.001 0.000 0.200 71 E C 1.865 178.479 176.600 0.024 0.000 1.012 71 E CA 1.990 58.399 56.400 0.016 0.000 0.812 71 E CB -1.891 27.818 29.700 0.015 0.000 0.743 71 E HN 0.431 nan 8.360 nan 0.000 0.453 72 Q N -1.057 118.754 119.800 0.018 0.000 2.403 72 Q HA 0.269 4.610 4.340 0.001 0.000 0.203 72 Q C 0.105 176.125 176.000 0.033 0.000 0.932 72 Q CA 0.473 56.297 55.803 0.036 0.000 0.945 72 Q CB 0.503 29.253 28.738 0.019 0.000 1.045 72 Q HN 0.564 nan 8.270 nan 0.000 0.511 73 K N -0.410 119.997 120.400 0.012 0.000 3.096 73 K HA -0.162 4.159 4.320 0.001 0.000 0.266 73 K C -1.208 175.363 176.600 -0.048 0.000 1.043 73 K CA 0.114 56.407 56.287 0.010 0.000 0.758 73 K CB -1.785 30.745 32.500 0.051 0.000 1.260 73 K HN 0.025 nan 8.250 nan 0.000 0.481 74 V N 1.044 120.890 119.914 -0.113 0.000 2.628 74 V HA 0.555 4.676 4.120 0.001 0.000 0.306 74 V C -0.525 175.484 176.094 -0.141 0.000 1.045 74 V CA -0.959 61.191 62.300 -0.250 0.000 0.905 74 V CB 1.859 33.444 31.823 -0.396 0.000 0.997 74 V HN 0.232 nan 8.190 nan 0.000 0.436 75 L N 4.118 125.260 121.223 -0.136 0.000 2.349 75 L HA 0.609 4.949 4.340 0.001 0.000 0.278 75 L C -0.316 176.521 176.870 -0.055 0.000 0.996 75 L CA 0.186 55.000 54.840 -0.044 0.000 0.825 75 L CB 1.637 43.715 42.059 0.032 0.000 1.243 75 L HN 0.688 nan 8.230 nan 0.000 0.412 76 E N 4.791 124.974 120.200 -0.028 0.000 2.191 76 E HA 0.557 4.907 4.350 0.001 0.000 0.274 76 E C -1.265 175.350 176.600 0.026 0.000 0.948 76 E CA -0.667 55.726 56.400 -0.011 0.000 0.802 76 E CB 2.284 31.979 29.700 -0.009 0.000 1.137 76 E HN 0.440 nan 8.360 nan 0.000 0.397 77 I N 2.477 123.068 120.570 0.035 0.000 2.439 77 I HA 0.290 4.461 4.170 0.001 0.000 0.285 77 I C -0.284 175.857 176.117 0.040 0.000 1.021 77 I CA -0.334 60.991 61.300 0.042 0.000 1.091 77 I CB 1.596 39.615 38.000 0.031 0.000 1.242 77 I HN 0.267 nan 8.210 nan 0.000 0.439 78 R N 4.441 124.980 120.500 0.066 0.000 2.532 78 R HA 0.676 5.017 4.340 0.001 0.000 0.295 78 R C -1.422 174.880 176.300 0.004 0.000 0.968 78 R CA -0.511 55.628 56.100 0.065 0.000 0.916 78 R CB 1.325 31.722 30.300 0.161 0.000 1.124 78 R HN 0.785 nan 8.270 nan 0.000 0.463 79 D N 0.408 120.735 120.400 -0.122 0.000 2.490 79 D HA 0.165 4.806 4.640 0.001 0.000 0.232 79 D C -0.682 175.340 176.300 -0.463 0.000 1.053 79 D CA -0.830 52.981 54.000 -0.315 0.000 0.914 79 D CB 2.003 42.652 40.800 -0.252 0.000 1.431 79 D HN 0.356 nan 8.370 nan 0.000 0.483 80 S N -0.392 114.852 115.700 -0.760 0.000 2.526 80 S HA 0.473 4.944 4.470 0.001 0.000 0.247 80 S C 0.930 175.306 174.600 -0.373 0.000 1.076 80 S CA -0.579 57.265 58.200 -0.593 0.000 1.105 80 S CB -0.298 62.413 63.200 -0.815 0.000 0.793 80 S HN 0.665 nan 8.310 nan 0.000 0.458 81 G N 1.440 110.048 108.800 -0.321 0.000 2.468 81 G HA2 0.382 4.343 3.960 0.001 0.000 0.264 81 G HA3 0.382 4.343 3.960 0.001 0.000 0.264 81 G C 0.746 175.549 174.900 -0.161 0.000 1.460 81 G CA -0.450 44.505 45.100 -0.242 0.000 1.060 81 G HN 0.424 nan 8.290 nan 0.000 0.543 82 I N -0.193 120.300 120.570 -0.128 0.000 2.493 82 I HA 0.187 4.358 4.170 0.001 0.000 0.254 82 I C 1.382 177.450 176.117 -0.080 0.000 1.160 82 I CA 1.613 62.860 61.300 -0.088 0.000 1.445 82 I CB -0.494 37.464 38.000 -0.070 0.000 1.086 82 I HN 0.969 nan 8.210 nan 0.000 0.433 83 G N 0.934 109.676 108.800 -0.096 0.000 2.829 83 G HA2 -0.253 3.708 3.960 0.001 0.000 0.628 83 G HA3 -0.253 3.708 3.960 0.001 0.000 0.628 83 G C -0.525 174.327 174.900 -0.080 0.000 1.412 83 G CA -0.212 44.841 45.100 -0.078 0.000 0.864 83 G HN 0.241 nan 8.290 nan 0.000 0.544 84 M N 1.375 120.932 119.600 -0.070 0.000 2.263 84 M HA 0.416 4.897 4.480 0.001 0.000 0.295 84 M C 0.849 177.121 176.300 -0.047 0.000 1.028 84 M CA -0.384 54.864 55.300 -0.087 0.000 0.921 84 M CB 2.413 34.927 32.600 -0.143 0.000 1.601 84 M HN 1.103 nan 8.290 nan 0.000 0.440 85 T N -1.262 113.260 114.554 -0.053 0.000 2.701 85 T HA 0.174 4.525 4.350 0.001 0.000 0.303 85 T C 1.077 175.692 174.700 -0.142 0.000 1.030 85 T CA -0.347 61.724 62.100 -0.048 0.000 1.010 85 T CB 1.104 69.940 68.868 -0.054 0.000 1.007 85 T HN 0.838 nan 8.240 nan 0.000 0.532 86 K N 0.427 120.645 120.400 -0.303 0.000 2.044 86 K HA -0.185 4.136 4.320 0.001 0.000 0.210 86 K C 2.489 178.911 176.600 -0.297 0.000 1.049 86 K CA 1.561 57.516 56.287 -0.553 0.000 0.927 86 K CB -0.981 30.935 32.500 -0.974 0.000 0.713 86 K HN 0.740 nan 8.250 nan 0.000 0.443 87 A N 1.212 123.904 122.820 -0.212 0.000 1.908 87 A HA -0.209 4.112 4.320 0.001 0.000 0.218 87 A C 1.856 179.351 177.584 -0.148 0.000 1.181 87 A CA 1.860 53.806 52.037 -0.153 0.000 0.627 87 A CB -0.477 18.464 19.000 -0.099 0.000 0.818 87 A HN 0.527 nan 8.150 nan 0.000 0.445 88 E N -0.269 119.845 120.200 -0.143 0.000 2.106 88 E HA -0.101 4.250 4.350 0.001 0.000 0.192 88 E C 1.948 178.426 176.600 -0.204 0.000 0.984 88 E CA 0.942 57.252 56.400 -0.150 0.000 0.806 88 E CB -0.276 29.344 29.700 -0.132 0.000 0.750 88 E HN 0.623 nan 8.360 nan 0.000 0.458 89 L N 0.690 121.789 121.223 -0.207 0.000 2.042 89 L HA -0.217 4.124 4.340 0.001 0.000 0.210 89 L C 2.429 179.137 176.870 -0.270 0.000 1.076 89 L CA 1.085 55.764 54.840 -0.269 0.000 0.749 89 L CB -0.337 41.648 42.059 -0.124 0.000 0.893 89 L HN 0.164 nan 8.230 nan 0.000 0.432 90 I N -0.395 120.068 120.570 -0.179 0.000 2.252 90 I HA -0.258 3.912 4.170 0.001 0.000 0.245 90 I C 2.178 178.220 176.117 -0.125 0.000 1.102 90 I CA 1.037 62.247 61.300 -0.149 0.000 1.385 90 I CB -0.306 37.474 38.000 -0.367 0.000 1.064 90 I HN 0.314 nan 8.210 nan 0.000 0.414 91 N N 0.903 119.520 118.700 -0.139 0.000 2.109 91 N HA -0.123 4.618 4.740 0.001 0.000 0.188 91 N C 1.637 177.079 175.510 -0.114 0.000 1.034 91 N CA 1.319 54.314 53.050 -0.091 0.000 0.846 91 N CB -0.527 37.911 38.487 -0.081 0.000 1.010 91 N HN 0.224 nan 8.380 nan 0.000 0.425 92 N N 0.118 118.702 118.700 -0.194 0.000 2.244 92 N HA 0.052 4.793 4.740 0.001 0.000 0.183 92 N C 0.440 175.760 175.510 -0.317 0.000 1.016 92 N CA 0.612 53.519 53.050 -0.239 0.000 0.866 92 N CB 0.082 38.389 38.487 -0.299 0.000 0.980 92 N HN 0.196 nan 8.380 nan 0.000 0.430 93 L N -1.289 119.647 121.223 -0.479 0.000 3.062 93 L HA 0.450 4.791 4.340 0.001 0.000 0.255 93 L C 0.855 177.578 176.870 -0.244 0.000 1.274 93 L CA -0.226 54.227 54.840 -0.645 0.000 1.047 93 L CB 0.503 41.589 42.059 -1.623 0.000 1.402 93 L HN 0.218 nan 8.230 nan 0.000 0.550 94 G N -0.819 107.969 108.800 -0.020 0.000 3.578 94 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 94 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 94 G C 0.901 175.972 174.900 0.286 0.000 0.933 94 G CA 0.391 45.653 45.100 0.269 0.000 0.847 94 G HN 0.263 nan 8.290 nan 0.000 0.612 95 T N -0.700 113.964 114.554 0.184 0.000 3.031 95 T HA 0.436 4.787 4.350 0.001 0.000 0.254 95 T C 1.229 176.008 174.700 0.132 0.000 1.060 95 T CA 0.453 62.671 62.100 0.196 0.000 1.135 95 T CB 0.273 69.239 68.868 0.163 0.000 0.896 95 T HN 0.183 nan 8.240 nan 0.000 0.472 96 I N 1.649 122.273 120.570 0.089 0.000 2.677 96 I HA 0.486 4.657 4.170 0.001 0.000 0.305 96 I C 1.891 178.059 176.117 0.084 0.000 0.988 96 I CA -0.635 60.706 61.300 0.069 0.000 1.260 96 I CB 0.561 38.581 38.000 0.034 0.000 1.410 96 I HN 0.220 nan 8.210 nan 0.000 0.523 97 A N 3.265 126.128 122.820 0.071 0.000 2.234 97 A HA -0.015 4.305 4.320 0.001 0.000 0.216 97 A C 1.308 178.936 177.584 0.074 0.000 1.167 97 A CA 1.192 53.272 52.037 0.072 0.000 0.698 97 A CB -1.175 17.860 19.000 0.058 0.000 0.779 97 A HN 1.014 nan 8.150 nan 0.000 0.475 98 K N -1.492 118.953 120.400 0.075 0.000 4.456 98 K HA -0.057 4.264 4.320 0.001 0.000 0.525 98 K C 1.030 177.681 176.600 0.084 0.000 1.365 98 K CA 1.608 57.944 56.287 0.082 0.000 1.087 98 K CB -2.519 30.050 32.500 0.115 0.000 1.880 98 K HN 1.740 nan 8.250 nan 0.000 0.270 99 S N 1.396 117.138 115.700 0.071 0.000 2.380 99 S HA -0.001 4.470 4.470 0.001 0.000 0.229 99 S C 2.560 177.229 174.600 0.114 0.000 1.043 99 S CA 2.530 60.774 58.200 0.073 0.000 1.038 99 S CB -0.263 62.967 63.200 0.050 0.000 0.872 99 S HN 2.075 nan 8.310 nan 0.000 0.456 100 G N -0.078 108.812 108.800 0.150 0.000 2.920 100 G HA2 0.259 4.220 3.960 0.001 0.000 0.208 100 G HA3 0.259 4.220 3.960 0.001 0.000 0.208 100 G C 1.306 176.397 174.900 0.318 0.000 1.159 100 G CA 1.190 46.456 45.100 0.276 0.000 0.784 100 G HN 0.494 nan 8.290 nan 0.000 0.535 101 T N 0.982 115.652 114.554 0.194 0.000 2.472 101 T HA -0.141 4.210 4.350 0.001 0.000 0.249 101 T C 2.170 176.946 174.700 0.127 0.000 1.205 101 T CA 1.345 63.535 62.100 0.150 0.000 1.268 101 T CB -0.323 68.591 68.868 0.077 0.000 0.872 101 T HN 0.350 nan 8.240 nan 0.000 0.393 102 K N 1.389 121.835 120.400 0.077 0.000 2.163 102 K HA -0.264 4.057 4.320 0.001 0.000 0.210 102 K C 2.321 178.943 176.600 0.036 0.000 1.048 102 K CA 1.626 57.937 56.287 0.040 0.000 0.928 102 K CB -0.506 32.016 32.500 0.037 0.000 0.716 102 K HN 0.334 nan 8.250 nan 0.000 0.459 103 A N 1.107 123.987 122.820 0.101 0.000 1.841 103 A HA -0.206 4.115 4.320 0.001 0.000 0.216 103 A C 2.009 179.578 177.584 -0.026 0.000 1.199 103 A CA 1.678 53.797 52.037 0.135 0.000 0.621 103 A CB -1.135 18.053 19.000 0.313 0.000 0.835 103 A HN 0.573 nan 8.150 nan 0.000 0.445 104 F N 0.601 120.343 119.950 -0.347 0.000 2.111 104 F HA -0.291 4.236 4.527 0.001 0.000 0.300 104 F C 2.255 177.781 175.800 -0.457 0.000 1.088 104 F CA 2.282 59.696 58.000 -0.977 0.000 1.243 104 F CB -0.386 38.134 39.000 -0.801 0.000 0.996 104 F HN 0.216 nan 8.300 nan 0.000 0.483 105 M N -0.058 119.312 119.600 -0.383 0.000 2.086 105 M HA -0.224 4.257 4.480 0.001 0.000 0.261 105 M C 2.099 178.222 176.300 -0.295 0.000 1.067 105 M CA 2.159 57.244 55.300 -0.358 0.000 1.116 105 M CB -0.716 31.797 32.600 -0.145 0.000 1.348 105 M HN 0.166 nan 8.290 nan 0.000 0.407 106 E N 0.574 120.661 120.200 -0.187 0.000 2.077 106 E HA -0.164 4.187 4.350 0.001 0.000 0.193 106 E C 2.104 178.611 176.600 -0.154 0.000 0.989 106 E CA 1.291 57.619 56.400 -0.121 0.000 0.800 106 E CB -0.193 29.480 29.700 -0.046 0.000 0.746 106 E HN 0.511 nan 8.360 nan 0.000 0.452 107 A N 1.514 124.199 122.820 -0.225 0.000 1.828 107 A HA -0.183 4.138 4.320 0.001 0.000 0.215 107 A C 2.197 179.607 177.584 -0.290 0.000 1.203 107 A CA 1.055 52.965 52.037 -0.211 0.000 0.614 107 A CB -0.988 17.890 19.000 -0.203 0.000 0.844 107 A HN 0.202 nan 8.150 nan 0.000 0.445 108 L N 0.454 121.339 121.223 -0.563 0.000 2.058 108 L HA -0.288 4.053 4.340 0.001 0.000 0.226 108 L C 2.412 179.139 176.870 -0.238 0.000 1.089 108 L CA 2.072 56.619 54.840 -0.488 0.000 0.799 108 L CB -0.433 41.198 42.059 -0.713 0.000 0.900 108 L HN 0.626 nan 8.230 nan 0.000 0.442 109 S N -1.204 114.373 115.700 -0.205 0.000 2.942 109 S HA 0.285 4.756 4.470 0.001 0.000 0.244 109 S C 0.626 175.180 174.600 -0.077 0.000 1.011 109 S CA 0.271 58.407 58.200 -0.105 0.000 1.102 109 S CB 0.193 63.339 63.200 -0.089 0.000 0.812 109 S HN 0.396 nan 8.310 nan 0.000 0.486 110 A N -0.615 122.154 122.820 -0.084 0.000 2.665 110 A HA 0.680 5.001 4.320 0.001 0.000 0.268 110 A C 1.150 178.702 177.584 -0.054 0.000 1.044 110 A CA 0.056 52.060 52.037 -0.054 0.000 0.993 110 A CB -0.204 18.772 19.000 -0.040 0.000 1.229 110 A HN 1.536 nan 8.150 nan 0.000 0.576 111 G N -0.858 107.896 108.800 -0.077 0.000 2.148 111 G HA2 0.220 4.181 3.960 0.001 0.000 0.203 111 G HA3 0.220 4.181 3.960 0.001 0.000 0.203 111 G C 0.543 175.400 174.900 -0.071 0.000 0.993 111 G CA 0.175 45.225 45.100 -0.083 0.000 0.661 111 G HN 1.841 nan 8.290 nan 0.000 0.518 112 A N 0.380 123.160 122.820 -0.068 0.000 2.565 112 A HA 0.411 4.732 4.320 0.001 0.000 0.237 112 A C 0.751 178.329 177.584 -0.011 0.000 1.053 112 A CA 0.866 52.892 52.037 -0.017 0.000 0.755 112 A CB 0.252 19.236 19.000 -0.026 0.000 0.980 112 A HN 0.536 nan 8.150 nan 0.000 0.506 113 D N 1.516 121.939 120.400 0.037 0.000 2.382 113 D HA 0.098 4.738 4.640 0.001 0.000 0.240 113 D C 0.995 177.372 176.300 0.128 0.000 1.146 113 D CA -0.095 53.934 54.000 0.047 0.000 0.897 113 D CB 1.083 41.917 40.800 0.058 0.000 1.197 113 D HN 0.148 nan 8.370 nan 0.000 0.432 114 V N 2.748 122.745 119.914 0.139 0.000 3.306 114 V HA -0.117 4.004 4.120 0.001 0.000 0.264 114 V C 2.481 178.688 176.094 0.189 0.000 1.149 114 V CA 0.862 63.314 62.300 0.254 0.000 1.143 114 V CB -0.274 31.705 31.823 0.259 0.000 0.767 114 V HN 0.589 nan 8.190 nan 0.000 0.476 115 S N 0.155 115.927 115.700 0.119 0.000 2.423 115 S HA -0.269 4.202 4.470 0.001 0.000 0.238 115 S C 1.925 176.597 174.600 0.119 0.000 1.028 115 S CA 1.757 60.005 58.200 0.079 0.000 1.000 115 S CB -0.321 62.922 63.200 0.070 0.000 0.797 115 S HN 0.567 nan 8.310 nan 0.000 0.487 116 M N 0.245 119.973 119.600 0.213 0.000 2.460 116 M HA -0.025 4.455 4.480 0.001 0.000 0.263 116 M C 1.988 178.478 176.300 0.315 0.000 1.071 116 M CA 0.783 56.273 55.300 0.316 0.000 1.096 116 M CB -0.409 32.461 32.600 0.451 0.000 1.408 116 M HN 0.439 nan 8.290 nan 0.000 0.463 117 I N 0.449 121.050 120.570 0.052 0.000 2.151 117 I HA -0.257 3.914 4.170 0.001 0.000 0.243 117 I C 2.232 178.242 176.117 -0.179 0.000 1.080 117 I CA 1.832 62.812 61.300 -0.533 0.000 1.339 117 I CB -0.389 37.190 38.000 -0.702 0.000 1.039 117 I HN 0.301 nan 8.210 nan 0.000 0.409 118 G N -0.349 108.423 108.800 -0.048 0.000 2.442 118 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 118 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 118 G C 1.462 176.381 174.900 0.031 0.000 1.141 118 G CA 0.765 45.861 45.100 -0.006 0.000 0.763 118 G HN 0.543 nan 8.290 nan 0.000 0.554 119 Q N -0.781 119.063 119.800 0.074 0.000 2.291 119 Q HA -0.019 4.322 4.340 0.001 0.000 0.206 119 Q C 1.803 177.723 176.000 -0.133 0.000 0.976 119 Q CA 0.842 56.635 55.803 -0.016 0.000 0.875 119 Q CB -0.159 28.564 28.738 -0.026 0.000 0.927 119 Q HN 0.610 nan 8.270 nan 0.000 0.450 120 F N -0.903 119.038 119.950 -0.015 0.000 2.789 120 F HA 0.222 4.750 4.527 0.001 0.000 0.300 120 F C 1.503 177.294 175.800 -0.016 0.000 1.132 120 F CA 0.614 58.618 58.000 0.007 0.000 1.404 120 F CB 0.476 39.504 39.000 0.046 0.000 1.114 120 F HN 0.106 nan 8.300 nan 0.000 0.584 121 G N 0.611 109.470 108.800 0.099 0.000 2.136 121 G HA2 -0.249 3.712 3.960 0.001 0.000 0.242 121 G HA3 -0.249 3.712 3.960 0.001 0.000 0.242 121 G C 0.559 175.504 174.900 0.075 0.000 0.989 121 G CA 0.456 45.590 45.100 0.056 0.000 0.682 121 G HN 0.653 nan 8.290 nan 0.000 0.522 122 V N -2.776 117.175 119.914 0.062 0.000 3.078 122 V HA 0.690 4.811 4.120 0.001 0.000 0.344 122 V C 1.892 178.043 176.094 0.096 0.000 1.409 122 V CA 1.021 63.408 62.300 0.145 0.000 1.146 122 V CB 0.074 32.003 31.823 0.177 0.000 1.126 122 V HN 0.879 nan 8.190 nan 0.000 0.513 123 G N 0.806 109.605 108.800 -0.002 0.000 2.485 123 G HA2 -0.314 3.647 3.960 0.001 0.000 0.221 123 G HA3 -0.314 3.647 3.960 0.001 0.000 0.221 123 G C 1.131 176.022 174.900 -0.015 0.000 1.115 123 G CA 1.344 46.423 45.100 -0.034 0.000 0.751 123 G HN 0.630 nan 8.290 nan 0.000 0.567 124 F N 1.016 120.840 119.950 -0.211 0.000 2.120 124 F HA -0.162 4.366 4.527 0.002 0.000 0.300 124 F C 2.214 177.814 175.800 -0.334 0.000 1.095 124 F CA 1.229 59.013 58.000 -0.361 0.000 1.249 124 F CB -0.283 38.342 39.000 -0.625 0.000 0.995 124 F HN 0.266 nan 8.300 nan 0.000 0.480 125 Y N 0.255 120.524 120.300 -0.052 0.000 2.571 125 Y HA -0.090 4.460 4.550 0.001 0.000 0.294 125 Y C 2.797 178.685 175.900 -0.021 0.000 1.141 125 Y CA 0.793 58.858 58.100 -0.058 0.000 1.308 125 Y CB -1.004 37.527 38.460 0.118 0.000 1.002 125 Y HN 0.216 nan 8.280 nan 0.000 0.551 126 S N 1.003 116.721 115.700 0.029 0.000 2.462 126 S HA -0.243 4.228 4.470 0.001 0.000 0.243 126 S C 1.861 176.433 174.600 -0.048 0.000 1.003 126 S CA 1.441 59.658 58.200 0.028 0.000 0.970 126 S CB -1.050 62.162 63.200 0.020 0.000 0.762 126 S HN 0.589 nan 8.310 nan 0.000 0.510 127 L N -1.656 119.413 121.223 -0.257 0.000 2.261 127 L HA 0.238 4.579 4.340 0.001 0.000 0.216 127 L C 1.893 178.472 176.870 -0.485 0.000 1.114 127 L CA 1.358 55.955 54.840 -0.405 0.000 0.777 127 L CB -1.458 40.234 42.059 -0.612 0.000 0.910 127 L HN 0.185 nan 8.230 nan 0.000 0.440 128 F N -0.174 119.691 119.950 -0.141 0.000 2.699 128 F HA 0.041 4.569 4.527 0.001 0.000 0.298 128 F C 1.996 177.744 175.800 -0.087 0.000 1.154 128 F CA 0.495 58.440 58.000 -0.092 0.000 1.457 128 F CB -0.445 38.530 39.000 -0.042 0.000 1.106 128 F HN 0.089 nan 8.300 nan 0.000 0.585 129 L N -0.422 120.811 121.223 0.017 0.000 2.042 129 L HA -0.196 4.144 4.340 0.001 0.000 0.210 129 L C 2.189 178.996 176.870 -0.105 0.000 1.076 129 L CA 1.380 56.210 54.840 -0.016 0.000 0.749 129 L CB -0.687 41.376 42.059 0.007 0.000 0.893 129 L HN 0.210 nan 8.230 nan 0.000 0.432 130 V N -4.991 114.746 119.914 -0.295 0.000 3.645 130 V HA 0.513 4.634 4.120 0.001 0.000 0.275 130 V C 0.661 176.605 176.094 -0.250 0.000 1.356 130 V CA 0.044 62.132 62.300 -0.354 0.000 1.051 130 V CB -0.051 31.300 31.823 -0.788 0.000 0.828 130 V HN 0.137 nan 8.190 nan 0.000 0.441 131 A N 1.566 124.250 122.820 -0.228 0.000 2.365 131 A HA 0.718 5.039 4.320 0.001 0.000 0.318 131 A C -0.000 177.606 177.584 0.037 0.000 1.091 131 A CA 0.138 52.096 52.037 -0.132 0.000 0.763 131 A CB 1.454 20.301 19.000 -0.255 0.000 1.248 131 A HN 0.436 nan 8.150 nan 0.000 0.442 132 D N 0.403 120.873 120.400 0.116 0.000 2.363 132 D HA 0.222 4.863 4.640 0.001 0.000 0.214 132 D C 0.436 176.885 176.300 0.248 0.000 1.093 132 D CA 0.112 54.233 54.000 0.201 0.000 0.837 132 D CB 0.273 41.146 40.800 0.122 0.000 0.948 132 D HN 0.486 nan 8.370 nan 0.000 0.507 133 R N -0.504 120.131 120.500 0.225 0.000 2.664 133 R HA 0.581 4.922 4.340 0.001 0.000 0.266 133 R C -2.428 174.044 176.300 0.287 0.000 1.046 133 R CA -0.951 55.276 56.100 0.212 0.000 0.885 133 R CB 2.152 32.428 30.300 -0.040 0.000 1.254 133 R HN -0.034 nan 8.270 nan 0.000 0.465 134 V N 2.809 122.906 119.914 0.306 0.000 2.932 134 V HA 0.478 4.599 4.120 0.001 0.000 0.307 134 V C -1.707 174.654 176.094 0.444 0.000 1.147 134 V CA -0.426 62.090 62.300 0.361 0.000 0.951 134 V CB 2.448 34.390 31.823 0.198 0.000 1.031 134 V HN 0.883 nan 8.190 nan 0.000 0.426 135 Q N 3.721 123.807 119.800 0.477 0.000 2.337 135 Q HA 0.698 5.039 4.340 0.001 0.000 0.266 135 Q C -1.404 174.844 176.000 0.414 0.000 1.023 135 Q CA -0.742 55.326 55.803 0.441 0.000 0.829 135 Q CB 2.732 31.703 28.738 0.388 0.000 1.306 135 Q HN 0.642 nan 8.270 nan 0.000 0.449 136 V N 4.477 124.686 119.914 0.492 0.000 2.334 136 V HA 0.388 4.509 4.120 0.001 0.000 0.281 136 V C -0.422 175.812 176.094 0.232 0.000 1.016 136 V CA -0.423 62.054 62.300 0.294 0.000 0.832 136 V CB 0.873 32.776 31.823 0.134 0.000 0.999 136 V HN 0.650 nan 8.190 nan 0.000 0.439 137 I N 4.093 124.758 120.570 0.159 0.000 2.321 137 I HA 0.524 4.695 4.170 0.001 0.000 0.291 137 I C 0.271 176.439 176.117 0.085 0.000 0.998 137 I CA 0.298 61.680 61.300 0.136 0.000 1.227 137 I CB 1.659 39.727 38.000 0.113 0.000 1.368 137 I HN 0.579 nan 8.210 nan 0.000 0.466 138 S N 5.115 120.872 115.700 0.094 0.000 2.549 138 S HA 0.644 5.115 4.470 0.001 0.000 0.280 138 S C -1.064 173.578 174.600 0.070 0.000 1.109 138 S CA -0.691 57.538 58.200 0.049 0.000 0.905 138 S CB 1.482 64.685 63.200 0.004 0.000 1.081 138 S HN 0.504 nan 8.310 nan 0.000 0.477 139 K N 2.006 122.426 120.400 0.034 0.000 2.604 139 K HA 0.515 4.836 4.320 0.001 0.000 0.247 139 K C -0.777 175.830 176.600 0.011 0.000 0.956 139 K CA -0.279 56.030 56.287 0.037 0.000 0.896 139 K CB 1.535 34.051 32.500 0.026 0.000 1.131 139 K HN 0.466 nan 8.250 nan 0.000 0.440 140 S N 3.080 118.793 115.700 0.022 0.000 2.585 140 S HA 0.253 4.724 4.470 0.001 0.000 0.277 140 S C 0.643 175.250 174.600 0.012 0.000 1.241 140 S CA -0.498 57.704 58.200 0.003 0.000 1.041 140 S CB 0.654 63.854 63.200 -0.000 0.000 0.987 140 S HN 0.648 nan 8.310 nan 0.000 0.512 141 N N 2.543 121.244 118.700 0.000 0.000 2.348 141 N HA -0.074 4.667 4.740 0.001 0.000 0.185 141 N C 0.433 175.951 175.510 0.013 0.000 1.019 141 N CA 1.020 54.073 53.050 0.006 0.000 0.880 141 N CB -0.163 38.323 38.487 -0.001 0.000 0.965 141 N HN 0.622 nan 8.380 nan 0.000 0.437 142 D N -0.469 119.940 120.400 0.014 0.000 2.349 142 D HA 0.062 4.703 4.640 0.001 0.000 0.214 142 D C -0.135 176.187 176.300 0.036 0.000 1.063 142 D CA 0.367 54.379 54.000 0.018 0.000 0.847 142 D CB 0.591 41.396 40.800 0.007 0.000 0.933 142 D HN 0.154 nan 8.370 nan 0.000 0.513 143 D N -0.327 120.107 120.400 0.056 0.000 2.664 143 D HA 0.129 4.770 4.640 0.001 0.000 0.292 143 D C -0.386 175.985 176.300 0.119 0.000 1.214 143 D CA -0.442 53.621 54.000 0.105 0.000 0.932 143 D CB 1.691 42.570 40.800 0.132 0.000 1.420 143 D HN -0.355 nan 8.370 nan 0.000 0.471 144 E N 0.246 120.546 120.200 0.167 0.000 2.391 144 E HA 0.100 4.450 4.350 0.001 0.000 0.255 144 E C -0.188 176.456 176.600 0.074 0.000 1.187 144 E CA -0.170 56.268 56.400 0.064 0.000 0.941 144 E CB 0.313 29.984 29.700 -0.049 0.000 1.010 144 E HN 0.331 nan 8.360 nan 0.000 0.458 145 Q N 0.476 120.247 119.800 -0.048 0.000 2.304 145 Q HA 0.164 4.505 4.340 0.001 0.000 0.260 145 Q C -1.356 174.546 176.000 -0.164 0.000 0.965 145 Q CA 0.203 55.994 55.803 -0.020 0.000 0.898 145 Q CB 0.319 29.040 28.738 -0.028 0.000 1.196 145 Q HN 0.334 nan 8.270 nan 0.000 0.402 146 Y N 2.375 122.710 120.300 0.058 0.000 2.576 146 Y HA 0.532 5.083 4.550 0.001 0.000 0.346 146 Y C -0.540 175.429 175.900 0.115 0.000 1.018 146 Y CA -0.899 57.253 58.100 0.086 0.000 1.050 146 Y CB 1.648 40.163 38.460 0.092 0.000 1.280 146 Y HN 0.472 nan 8.280 nan 0.000 0.474 147 I N 1.412 122.171 120.570 0.315 0.000 2.418 147 I HA 0.192 4.363 4.170 0.001 0.000 0.287 147 I C -1.276 175.058 176.117 0.362 0.000 1.008 147 I CA -0.510 60.961 61.300 0.285 0.000 1.104 147 I CB 1.242 39.365 38.000 0.205 0.000 1.264 147 I HN 0.563 nan 8.210 nan 0.000 0.438 148 W N 7.464 128.861 121.300 0.162 0.000 2.417 148 W HA 0.538 5.198 4.660 0.001 0.000 0.317 148 W C -0.400 176.245 176.519 0.209 0.000 1.121 148 W CA -0.159 57.289 57.345 0.173 0.000 1.208 148 W CB 1.048 30.536 29.460 0.046 0.000 1.253 148 W HN 0.481 nan 8.180 nan 0.000 0.533 149 E N 4.261 124.279 120.200 -0.303 0.000 2.314 149 E HA 0.517 4.868 4.350 0.001 0.000 0.272 149 E C -1.718 174.583 176.600 -0.498 0.000 0.884 149 E CA -0.725 55.542 56.400 -0.221 0.000 0.753 149 E CB 2.093 31.779 29.700 -0.023 0.000 1.213 149 E HN 0.274 nan 8.360 nan 0.000 0.432 150 S N 2.217 117.780 115.700 -0.228 0.000 2.536 150 S HA 0.318 4.789 4.470 0.001 0.000 0.271 150 S C -1.066 173.676 174.600 0.238 0.000 1.134 150 S CA -0.737 57.480 58.200 0.029 0.000 0.897 150 S CB 0.855 64.199 63.200 0.239 0.000 1.094 150 S HN 0.636 nan 8.310 nan 0.000 0.473 151 N N 2.598 121.408 118.700 0.184 0.000 2.338 151 N HA 0.326 5.067 4.740 0.001 0.000 0.251 151 N C 0.592 176.148 175.510 0.076 0.000 1.199 151 N CA 0.295 53.449 53.050 0.172 0.000 0.879 151 N CB 0.311 38.836 38.487 0.062 0.000 1.159 151 N HN 1.302 nan 8.380 nan 0.000 0.514 152 A N -1.793 121.000 122.820 -0.045 0.000 2.979 152 A HA -0.101 4.220 4.320 0.001 0.000 0.260 152 A C 0.917 178.370 177.584 -0.218 0.000 1.282 152 A CA 1.055 52.834 52.037 -0.431 0.000 0.971 152 A CB -2.139 16.407 19.000 -0.756 0.000 1.124 152 A HN 0.757 nan 8.150 nan 0.000 0.826 153 G N -1.988 106.789 108.800 -0.039 0.000 2.563 153 G HA2 0.533 4.494 3.960 0.001 0.000 0.283 153 G HA3 0.533 4.494 3.960 0.001 0.000 0.283 153 G C 1.178 176.139 174.900 0.102 0.000 1.309 153 G CA 0.030 45.134 45.100 0.006 0.000 1.022 153 G HN 1.362 nan 8.290 nan 0.000 0.501 154 G N -1.006 107.870 108.800 0.127 0.000 2.679 154 G HA2 0.258 4.219 3.960 0.001 0.000 0.212 154 G HA3 0.258 4.219 3.960 0.001 0.000 0.212 154 G C 0.850 175.987 174.900 0.395 0.000 1.137 154 G CA 1.264 46.510 45.100 0.244 0.000 0.787 154 G HN 1.022 nan 8.290 nan 0.000 0.534 155 S N -0.440 115.433 115.700 0.289 0.000 2.566 155 S HA 0.799 5.269 4.470 0.001 0.000 0.298 155 S C -0.686 174.011 174.600 0.162 0.000 1.083 155 S CA -1.105 57.170 58.200 0.125 0.000 0.978 155 S CB 2.010 65.191 63.200 -0.031 0.000 1.073 155 S HN 0.453 nan 8.310 nan 0.000 0.491 156 F N -0.612 119.235 119.950 -0.171 0.000 2.611 156 F HA 0.898 5.425 4.527 0.001 0.000 0.324 156 F C -0.260 175.425 175.800 -0.192 0.000 1.061 156 F CA -0.807 56.998 58.000 -0.325 0.000 0.954 156 F CB 1.321 39.864 39.000 -0.762 0.000 1.301 156 F HN 0.749 nan 8.300 nan 0.000 0.482 157 T N -0.521 114.000 114.554 -0.056 0.000 2.912 157 T HA 0.799 5.150 4.350 0.001 0.000 0.288 157 T C -1.270 173.533 174.700 0.171 0.000 1.030 157 T CA -0.809 61.302 62.100 0.019 0.000 1.020 157 T CB 1.654 70.516 68.868 -0.010 0.000 1.056 157 T HN 0.707 nan 8.240 nan 0.000 0.480 158 V N 2.084 122.180 119.914 0.304 0.000 2.531 158 V HA 0.666 4.787 4.120 0.001 0.000 0.301 158 V C -0.322 175.964 176.094 0.321 0.000 1.034 158 V CA -0.643 61.868 62.300 0.352 0.000 0.865 158 V CB 2.023 34.078 31.823 0.387 0.000 0.995 158 V HN 1.206 nan 8.190 nan 0.000 0.424 159 T N 4.987 119.738 114.554 0.327 0.000 2.886 159 T HA 0.504 4.854 4.350 0.001 0.000 0.292 159 T C -0.608 174.236 174.700 0.240 0.000 1.012 159 T CA -0.507 61.747 62.100 0.256 0.000 0.982 159 T CB 1.804 70.757 68.868 0.142 0.000 1.018 159 T HN 0.488 nan 8.240 nan 0.000 0.451 160 L N 3.057 124.324 121.223 0.073 0.000 2.540 160 L HA 0.222 4.562 4.340 0.001 0.000 0.276 160 L C 0.161 176.916 176.870 -0.193 0.000 1.212 160 L CA 0.183 54.792 54.840 -0.385 0.000 0.893 160 L CB 0.166 42.063 42.059 -0.270 0.000 1.138 160 L HN 0.557 nan 8.230 nan 0.000 0.491 161 D N 4.581 124.839 120.400 -0.238 0.000 2.365 161 D HA 0.108 4.749 4.640 0.001 0.000 0.237 161 D C -0.099 176.160 176.300 -0.069 0.000 1.190 161 D CA 0.186 54.136 54.000 -0.084 0.000 0.867 161 D CB 0.564 41.336 40.800 -0.047 0.000 1.050 161 D HN 0.696 nan 8.370 nan 0.000 0.491 162 E N 2.329 122.509 120.200 -0.033 0.000 2.734 162 E HA 0.071 4.422 4.350 0.001 0.000 0.211 162 E C 1.033 177.632 176.600 -0.001 0.000 0.991 162 E CA 0.002 56.389 56.400 -0.022 0.000 1.065 162 E CB 0.972 30.659 29.700 -0.022 0.000 1.047 162 E HN 0.413 nan 8.360 nan 0.000 0.470 163 V N -3.468 116.453 119.914 0.011 0.000 3.497 163 V HA 0.306 4.426 4.120 0.001 0.000 0.272 163 V C 0.395 176.509 176.094 0.033 0.000 1.474 163 V CA -0.377 61.938 62.300 0.025 0.000 1.025 163 V CB 0.355 32.200 31.823 0.036 0.000 0.820 163 V HN -0.008 nan 8.190 nan 0.000 0.437 164 N N 2.119 120.840 118.700 0.034 0.000 2.459 164 N HA 0.340 5.081 4.740 0.001 0.000 0.288 164 N C -0.450 175.079 175.510 0.031 0.000 1.186 164 N CA -0.329 52.746 53.050 0.042 0.000 0.917 164 N CB 1.568 40.089 38.487 0.055 0.000 1.219 164 N HN 0.711 nan 8.380 nan 0.000 0.525 165 E N 0.658 120.878 120.200 0.033 0.000 2.467 165 E HA -0.010 4.341 4.350 0.001 0.000 0.264 165 E C -0.443 176.175 176.600 0.030 0.000 1.020 165 E CA -0.164 56.254 56.400 0.029 0.000 0.945 165 E CB 0.570 30.289 29.700 0.031 0.000 0.942 165 E HN 0.143 nan 8.360 nan 0.000 0.449 166 R N 2.496 123.011 120.500 0.025 0.000 2.522 166 R HA 0.181 4.522 4.340 0.001 0.000 0.284 166 R C 0.277 176.599 176.300 0.037 0.000 1.032 166 R CA -0.108 56.007 56.100 0.025 0.000 1.049 166 R CB -0.400 29.911 30.300 0.020 0.000 0.956 166 R HN 0.662 nan 8.270 nan 0.000 0.422 167 I N -1.503 119.089 120.570 0.037 0.000 2.412 167 I HA 0.426 4.597 4.170 0.001 0.000 0.296 167 I C 1.116 177.255 176.117 0.038 0.000 0.987 167 I CA -0.670 60.659 61.300 0.049 0.000 1.180 167 I CB 2.071 40.098 38.000 0.046 0.000 1.340 167 I HN 0.500 nan 8.210 nan 0.000 0.455 168 G N 5.506 114.335 108.800 0.048 0.000 2.421 168 G HA2 -0.066 3.894 3.960 0.001 0.000 0.216 168 G HA3 -0.066 3.894 3.960 0.001 0.000 0.216 168 G C 0.722 175.631 174.900 0.014 0.000 1.171 168 G CA 0.339 45.459 45.100 0.034 0.000 0.775 168 G HN 0.764 nan 8.290 nan 0.000 0.543 169 R N -1.863 118.636 120.500 -0.002 0.000 2.604 169 R HA 0.511 4.852 4.340 0.001 0.000 0.261 169 R C -0.247 176.013 176.300 -0.068 0.000 1.080 169 R CA 0.269 56.351 56.100 -0.030 0.000 0.917 169 R CB 0.956 31.232 30.300 -0.039 0.000 1.252 169 R HN 0.783 nan 8.270 nan 0.000 0.456 170 G N 0.805 109.562 108.800 -0.072 0.000 2.297 170 G HA2 -0.034 3.927 3.960 0.001 0.000 0.209 170 G HA3 -0.034 3.927 3.960 0.001 0.000 0.209 170 G C -1.434 173.423 174.900 -0.072 0.000 1.267 170 G CA -0.340 44.695 45.100 -0.109 0.000 1.127 170 G HN 0.627 nan 8.290 nan 0.000 0.498 171 T N 0.243 114.748 114.554 -0.081 0.000 2.933 171 T HA 0.635 4.986 4.350 0.001 0.000 0.305 171 T C -0.485 174.202 174.700 -0.023 0.000 1.092 171 T CA -0.339 61.731 62.100 -0.050 0.000 1.008 171 T CB 1.562 70.379 68.868 -0.086 0.000 1.102 171 T HN 0.663 nan 8.240 nan 0.000 0.469 172 I N 2.920 123.500 120.570 0.017 0.000 2.378 172 I HA 0.383 4.554 4.170 0.001 0.000 0.291 172 I C -0.946 175.205 176.117 0.057 0.000 0.992 172 I CA -0.951 60.372 61.300 0.038 0.000 1.154 172 I CB 1.587 39.619 38.000 0.054 0.000 1.315 172 I HN 0.304 nan 8.210 nan 0.000 0.448 173 L N 6.957 128.212 121.223 0.055 0.000 2.260 173 L HA 0.364 4.704 4.340 0.001 0.000 0.289 173 L C 0.298 177.202 176.870 0.057 0.000 1.057 173 L CA 0.132 55.023 54.840 0.086 0.000 0.811 173 L CB 0.645 42.755 42.059 0.084 0.000 1.184 173 L HN 0.470 nan 8.230 nan 0.000 0.429 174 R N 5.203 125.748 120.500 0.076 0.000 2.247 174 R HA 0.475 4.816 4.340 0.001 0.000 0.329 174 R C -1.347 174.916 176.300 -0.061 0.000 1.014 174 R CA -0.537 55.548 56.100 -0.025 0.000 0.907 174 R CB 0.383 30.675 30.300 -0.012 0.000 1.146 174 R HN 0.583 nan 8.270 nan 0.000 0.499 175 L N 5.385 126.519 121.223 -0.148 0.000 2.276 175 L HA 0.383 4.723 4.340 0.001 0.000 0.286 175 L C -0.614 176.092 176.870 -0.273 0.000 1.061 175 L CA -0.581 54.178 54.840 -0.134 0.000 0.807 175 L CB 0.808 42.777 42.059 -0.151 0.000 1.177 175 L HN 0.509 nan 8.230 nan 0.000 0.429 176 F N 3.966 123.894 119.950 -0.036 0.000 2.335 176 F HA 0.366 4.894 4.527 0.001 0.000 0.365 176 F C 0.391 176.169 175.800 -0.037 0.000 1.122 176 F CA -0.375 57.617 58.000 -0.013 0.000 1.151 176 F CB 0.541 39.549 39.000 0.014 0.000 1.282 176 F HN 0.264 nan 8.300 nan 0.000 0.513 177 L N 3.713 124.965 121.223 0.048 0.000 2.417 177 L HA 0.228 4.568 4.340 0.001 0.000 0.268 177 L C 0.589 177.486 176.870 0.046 0.000 1.158 177 L CA -0.636 54.206 54.840 0.003 0.000 0.819 177 L CB 0.577 42.634 42.059 -0.003 0.000 1.112 177 L HN 0.501 nan 8.230 nan 0.000 0.458 178 K N 1.236 121.650 120.400 0.023 0.000 2.414 178 K HA -0.042 4.279 4.320 0.001 0.000 0.272 178 K C 0.424 177.047 176.600 0.039 0.000 0.993 178 K CA -0.430 55.879 56.287 0.037 0.000 0.964 178 K CB 0.527 33.041 32.500 0.025 0.000 0.925 178 K HN 0.466 nan 8.250 nan 0.000 0.487 179 D N 1.562 121.985 120.400 0.038 0.000 2.265 179 D HA -0.163 4.478 4.640 0.001 0.000 0.208 179 D C 0.982 177.299 176.300 0.028 0.000 0.977 179 D CA 1.319 55.339 54.000 0.033 0.000 0.871 179 D CB 0.044 40.861 40.800 0.029 0.000 0.925 179 D HN 0.618 nan 8.370 nan 0.000 0.485 180 D N -0.889 119.528 120.400 0.029 0.000 2.340 180 D HA -0.049 4.592 4.640 0.001 0.000 0.217 180 D C 0.828 177.150 176.300 0.037 0.000 1.081 180 D CA 0.075 54.091 54.000 0.028 0.000 0.842 180 D CB 0.268 41.084 40.800 0.027 0.000 0.934 180 D HN 0.038 nan 8.370 nan 0.000 0.511 181 Q N 0.469 120.298 119.800 0.049 0.000 2.155 181 Q HA 0.263 4.603 4.340 0.001 0.000 0.220 181 Q C 1.859 177.915 176.000 0.093 0.000 0.819 181 Q CA -0.146 55.714 55.803 0.095 0.000 1.032 181 Q CB 1.075 29.877 28.738 0.107 0.000 1.151 181 Q HN 0.385 nan 8.270 nan 0.000 0.487 182 L N 0.931 122.176 121.223 0.036 0.000 2.549 182 L HA -0.151 4.190 4.340 0.001 0.000 0.229 182 L C 2.223 179.087 176.870 -0.011 0.000 1.158 182 L CA 0.977 55.832 54.840 0.025 0.000 0.842 182 L CB -0.375 41.693 42.059 0.015 0.000 0.952 182 L HN 0.335 nan 8.230 nan 0.000 0.452 183 E N 0.349 120.495 120.200 -0.090 0.000 2.153 183 E HA -0.266 4.085 4.350 0.001 0.000 0.194 183 E C 1.478 177.937 176.600 -0.236 0.000 0.988 183 E CA 1.410 57.684 56.400 -0.209 0.000 0.811 183 E CB -0.498 28.997 29.700 -0.342 0.000 0.746 183 E HN 0.535 nan 8.360 nan 0.000 0.466 184 Y N 0.945 121.277 120.300 0.053 0.000 2.632 184 Y HA 0.075 4.626 4.550 0.001 0.000 0.301 184 Y C 1.790 177.730 175.900 0.066 0.000 1.172 184 Y CA 0.284 58.441 58.100 0.094 0.000 1.328 184 Y CB 0.008 38.568 38.460 0.167 0.000 1.016 184 Y HN 0.036 nan 8.280 nan 0.000 0.529 185 L N -0.572 120.717 121.223 0.110 0.000 2.509 185 L HA 0.024 4.365 4.340 0.001 0.000 0.222 185 L C 0.301 177.195 176.870 0.040 0.000 1.123 185 L CA 0.309 55.189 54.840 0.066 0.000 0.856 185 L CB 0.008 42.088 42.059 0.035 0.000 0.985 185 L HN -0.011 nan 8.230 nan 0.000 0.456 186 E N 0.257 120.471 120.200 0.022 0.000 2.229 186 E HA 0.007 4.358 4.350 0.001 0.000 0.283 186 E C 0.847 177.457 176.600 0.018 0.000 1.030 186 E CA -0.006 56.397 56.400 0.004 0.000 0.836 186 E CB 1.289 30.974 29.700 -0.026 0.000 1.068 186 E HN 0.051 nan 8.360 nan 0.000 0.401 187 E N 3.915 124.124 120.200 0.014 0.000 2.049 187 E HA -0.346 4.005 4.350 0.001 0.000 0.198 187 E C 1.479 178.088 176.600 0.015 0.000 1.007 187 E CA 1.652 58.062 56.400 0.017 0.000 0.809 187 E CB 0.180 29.886 29.700 0.009 0.000 0.749 187 E HN 0.427 nan 8.360 nan 0.000 0.450 188 K N 0.183 120.586 120.400 0.004 0.000 2.026 188 K HA -0.237 4.083 4.320 0.001 0.000 0.208 188 K C 2.398 179.002 176.600 0.006 0.000 1.048 188 K CA 1.507 57.795 56.287 0.002 0.000 0.929 188 K CB -0.130 32.366 32.500 -0.006 0.000 0.713 188 K HN -0.086 nan 8.250 nan 0.000 0.439 189 R N 1.205 121.703 120.500 -0.003 0.000 2.096 189 R HA -0.098 4.243 4.340 0.001 0.000 0.240 189 R C 2.025 178.363 176.300 0.063 0.000 1.139 189 R CA 1.816 57.913 56.100 -0.006 0.000 0.952 189 R CB -0.605 29.642 30.300 -0.089 0.000 0.854 189 R HN 0.333 nan 8.270 nan 0.000 0.436 190 I N 0.294 120.913 120.570 0.082 0.000 2.226 190 I HA -0.277 3.894 4.170 0.001 0.000 0.245 190 I C 2.110 178.265 176.117 0.063 0.000 1.100 190 I CA 1.565 62.929 61.300 0.107 0.000 1.374 190 I CB -0.259 37.798 38.000 0.096 0.000 1.057 190 I HN 0.160 nan 8.210 nan 0.000 0.413 191 K N 0.408 120.831 120.400 0.038 0.000 2.097 191 K HA -0.217 4.104 4.320 0.001 0.000 0.205 191 K C 2.096 178.707 176.600 0.018 0.000 1.050 191 K CA 1.257 57.556 56.287 0.020 0.000 0.938 191 K CB -0.213 32.293 32.500 0.009 0.000 0.718 191 K HN 0.344 nan 8.250 nan 0.000 0.442 192 E N 1.166 121.381 120.200 0.025 0.000 2.077 192 E HA -0.177 4.174 4.350 0.001 0.000 0.193 192 E C 1.937 178.565 176.600 0.046 0.000 0.989 192 E CA 1.302 57.716 56.400 0.024 0.000 0.800 192 E CB 0.144 29.858 29.700 0.025 0.000 0.746 192 E HN 0.053 nan 8.360 nan 0.000 0.452 193 V N 1.780 121.747 119.914 0.088 0.000 2.358 193 V HA -0.246 3.875 4.120 0.001 0.000 0.246 193 V C 2.547 178.696 176.094 0.092 0.000 1.047 193 V CA 1.139 63.520 62.300 0.134 0.000 1.035 193 V CB -0.407 31.510 31.823 0.157 0.000 0.658 193 V HN 0.338 nan 8.190 nan 0.000 0.452 194 I N 0.895 121.489 120.570 0.039 0.000 2.179 194 I HA -0.231 3.939 4.170 0.001 0.000 0.242 194 I C 2.907 179.018 176.117 -0.010 0.000 1.088 194 I CA 2.274 63.581 61.300 0.012 0.000 1.357 194 I CB -1.465 36.537 38.000 0.003 0.000 1.051 194 I HN 0.424 nan 8.210 nan 0.000 0.409 195 K N 0.755 121.139 120.400 -0.027 0.000 2.097 195 K HA -0.153 4.168 4.320 0.001 0.000 0.206 195 K C 2.270 178.808 176.600 -0.103 0.000 1.049 195 K CA 1.310 57.558 56.287 -0.066 0.000 0.933 195 K CB -0.872 31.593 32.500 -0.058 0.000 0.717 195 K HN 0.284 nan 8.250 nan 0.000 0.442 196 R N -1.077 119.357 120.500 -0.111 0.000 2.092 196 R HA -0.072 4.269 4.340 0.001 0.000 0.231 196 R C 1.354 177.413 176.300 -0.402 0.000 1.119 196 R CA 1.588 57.532 56.100 -0.259 0.000 0.970 196 R CB -0.001 30.118 30.300 -0.301 0.000 0.864 196 R HN 0.709 nan 8.270 nan 0.000 0.440 197 H N -2.569 116.484 119.070 -0.030 0.000 3.255 197 H HA 0.257 4.814 4.556 0.001 0.000 0.256 197 H C 0.234 175.550 175.328 -0.020 0.000 1.049 197 H CA 0.109 56.145 56.048 -0.020 0.000 1.202 197 H CB 1.188 30.933 29.762 -0.029 0.000 1.497 197 H HN -0.000 nan 8.280 nan 0.000 0.503 198 S N 1.004 116.735 115.700 0.052 0.000 2.525 198 S HA 0.047 4.518 4.470 0.001 0.000 0.242 198 S C 1.436 176.013 174.600 -0.039 0.000 1.164 198 S CA -0.265 57.951 58.200 0.027 0.000 1.154 198 S CB 1.145 64.358 63.200 0.021 0.000 0.875 198 S HN 0.405 nan 8.310 nan 0.000 0.482 199 E N 1.210 121.332 120.200 -0.130 0.000 2.106 199 E HA -0.067 4.284 4.350 0.001 0.000 0.192 199 E C -0.278 176.067 176.600 -0.425 0.000 0.984 199 E CA 1.063 57.252 56.400 -0.351 0.000 0.806 199 E CB 0.064 29.395 29.700 -0.615 0.000 0.750 199 E HN 0.576 nan 8.360 nan 0.000 0.458 200 F N 1.370 121.317 119.950 -0.004 0.000 2.987 200 F HA 0.227 4.755 4.527 0.001 0.000 0.302 200 F C -0.506 175.286 175.800 -0.014 0.000 1.221 200 F CA -0.702 57.290 58.000 -0.013 0.000 1.307 200 F CB 0.921 39.913 39.000 -0.013 0.000 1.108 200 F HN -0.215 nan 8.300 nan 0.000 0.521 201 V N 0.966 120.927 119.914 0.079 0.000 2.439 201 V HA 0.330 4.451 4.120 0.001 0.000 0.282 201 V C 1.014 177.104 176.094 -0.008 0.000 1.039 201 V CA -0.227 62.115 62.300 0.070 0.000 0.913 201 V CB 1.389 33.263 31.823 0.086 0.000 0.983 201 V HN 0.507 nan 8.190 nan 0.000 0.460 202 A N 4.051 126.789 122.820 -0.136 0.000 2.119 202 A HA 0.118 4.439 4.320 0.001 0.000 0.216 202 A C 0.531 177.822 177.584 -0.489 0.000 1.152 202 A CA 0.832 52.642 52.037 -0.379 0.000 0.708 202 A CB -0.180 18.457 19.000 -0.605 0.000 0.805 202 A HN 0.723 nan 8.150 nan 0.000 0.460 203 Y N -0.255 120.065 120.300 0.033 0.000 2.457 203 Y HA 0.472 5.022 4.550 0.001 0.000 0.333 203 Y C -2.125 173.804 175.900 0.048 0.000 1.119 203 Y CA -2.998 55.126 58.100 0.040 0.000 1.143 203 Y CB 0.637 39.114 38.460 0.029 0.000 1.230 203 Y HN -0.011 nan 8.280 nan 0.000 0.469 204 P HA 0.103 nan 4.420 nan 0.000 0.267 204 P C -0.712 176.686 177.300 0.163 0.000 1.205 204 P CA 0.456 63.644 63.100 0.147 0.000 0.765 204 P CB 0.554 32.339 31.700 0.142 0.000 0.828 205 I N 3.463 124.096 120.570 0.106 0.000 2.307 205 I HA 0.192 4.363 4.170 0.001 0.000 0.289 205 I C 0.685 176.842 176.117 0.066 0.000 1.021 205 I CA -0.395 60.960 61.300 0.092 0.000 1.224 205 I CB 0.652 38.688 38.000 0.061 0.000 1.376 205 I HN 0.193 nan 8.210 nan 0.000 0.470 206 Q N 5.389 125.233 119.800 0.073 0.000 2.241 206 Q HA 0.571 4.912 4.340 0.001 0.000 0.254 206 Q C -1.061 174.953 176.000 0.024 0.000 0.917 206 Q CA -0.842 54.978 55.803 0.028 0.000 0.919 206 Q CB 2.718 31.447 28.738 -0.015 0.000 1.237 206 Q HN 0.414 nan 8.270 nan 0.000 0.434 207 L N 2.694 123.922 121.223 0.010 0.000 2.333 207 L HA 0.433 4.774 4.340 0.001 0.000 0.280 207 L C -1.351 175.518 176.870 -0.001 0.000 1.004 207 L CA -0.658 54.189 54.840 0.012 0.000 0.820 207 L CB 1.862 43.929 42.059 0.015 0.000 1.247 207 L HN 0.409 nan 8.230 nan 0.000 0.416 208 V N 6.214 126.128 119.914 0.000 0.000 2.364 208 V HA 0.466 4.587 4.120 0.001 0.000 0.272 208 V C -0.180 175.913 176.094 -0.002 0.000 1.036 208 V CA -0.475 61.820 62.300 -0.008 0.000 0.880 208 V CB 1.279 33.095 31.823 -0.012 0.000 0.991 208 V HN 0.552 nan 8.190 nan 0.000 0.460 209 V N 3.887 123.798 119.914 -0.005 0.000 2.555 209 V HA 0.490 4.611 4.120 0.001 0.000 0.302 209 V C 0.212 176.303 176.094 -0.005 0.000 1.038 209 V CA -0.480 61.819 62.300 -0.002 0.000 0.887 209 V CB 2.204 34.025 31.823 -0.003 0.000 0.991 209 V HN 0.844 nan 8.190 nan 0.000 0.434 210 T N 4.072 118.625 114.554 -0.002 0.000 2.758 210 T HA 0.682 5.033 4.350 0.001 0.000 0.285 210 T C 0.102 174.801 174.700 -0.003 0.000 0.981 210 T CA -0.491 61.608 62.100 -0.003 0.000 0.965 210 T CB 1.113 69.980 68.868 -0.002 0.000 0.927 210 T HN 0.923 nan 8.240 nan 0.000 0.448 211 K N 2.332 122.730 120.400 -0.004 0.000 2.345 211 K HA 0.564 4.885 4.320 0.001 0.000 0.255 211 K C -0.314 176.285 176.600 -0.003 0.000 0.934 211 K CA -0.984 55.301 56.287 -0.003 0.000 0.801 211 K CB 1.134 33.631 32.500 -0.004 0.000 1.137 211 K HN 0.826 nan 8.250 nan 0.000 0.424 212 E N 1.309 121.508 120.200 -0.002 0.000 2.344 212 E HA 0.274 4.624 4.350 0.001 0.000 0.270 212 E C -0.608 175.991 176.600 -0.002 0.000 1.021 212 E CA -0.369 56.030 56.400 -0.002 0.000 0.887 212 E CB 0.884 30.584 29.700 -0.001 0.000 0.997 212 E HN 0.382 nan 8.360 nan 0.000 0.429 213 V N 3.665 123.577 119.914 -0.002 0.000 2.455 213 V HA 0.512 4.633 4.120 0.001 0.000 0.273 213 V C 0.579 176.672 176.094 -0.002 0.000 1.045 213 V CA 0.972 63.271 62.300 -0.002 0.000 0.976 213 V CB 0.198 32.019 31.823 -0.003 0.000 0.993 213 V HN 0.869 nan 8.190 nan 0.000 0.475 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.351 4.350 0.001 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440