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 3l0h_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNAR GRMESTRALL AAAGVEFEEK FIKSAEDLDK LRNDGYLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYIEGIADLG DATA SEQUENCE EMILLLPVCP PEEKDAKLAL IKEKIKNRYF PAFEKVLKSH GQDYLVGNKL DATA SEQUENCE SRADIHLVEL LYYVEELDSS LISSFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPMDEKSL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.660 176.600 0.100 0.000 0.988 4 K CA 0.000 56.338 56.287 0.086 0.000 0.838 4 K CB 0.000 32.538 32.500 0.064 0.000 1.064 5 P HA -0.008 nan 4.420 nan 0.000 0.267 5 P C -1.171 176.190 177.300 0.101 0.000 1.201 5 P CA -0.051 63.116 63.100 0.111 0.000 0.775 5 P CB 0.511 32.279 31.700 0.113 0.000 0.854 6 K N 2.227 122.658 120.400 0.053 0.000 2.502 6 K HA 0.384 4.718 4.320 0.022 0.000 0.254 6 K C -1.453 175.085 176.600 -0.103 0.000 0.947 6 K CA -0.678 55.597 56.287 -0.019 0.000 0.834 6 K CB 0.453 32.936 32.500 -0.028 0.000 1.112 6 K HN 0.141 nan 8.250 nan 0.000 0.427 7 L N 5.200 126.342 121.223 -0.134 0.000 2.264 7 L HA 0.297 4.650 4.340 0.022 0.000 0.289 7 L C -0.113 176.659 176.870 -0.163 0.000 1.044 7 L CA -0.235 54.545 54.840 -0.100 0.000 0.807 7 L CB 0.895 42.900 42.059 -0.089 0.000 1.192 7 L HN 0.554 nan 8.230 nan 0.000 0.425 8 H N 4.598 123.751 119.070 0.138 0.000 2.641 8 H HA 0.410 4.978 4.556 0.021 0.000 0.295 8 H C -1.127 174.429 175.328 0.380 0.000 1.070 8 H CA -0.158 56.011 56.048 0.201 0.000 1.257 8 H CB 1.115 30.990 29.762 0.188 0.000 1.393 8 H HN 0.530 nan 8.280 nan 0.000 0.464 9 Y N 2.823 123.311 120.300 0.313 0.000 2.750 9 Y HA 0.206 4.769 4.550 0.021 0.000 0.335 9 Y C -1.178 175.068 175.900 0.576 0.000 1.252 9 Y CA -1.812 56.552 58.100 0.440 0.000 1.064 9 Y CB 1.319 39.999 38.460 0.367 0.000 1.321 9 Y HN 0.413 nan 8.280 nan 0.000 0.451 10 F N 1.179 120.989 119.950 -0.234 0.000 2.370 10 F HA 0.453 4.993 4.527 0.021 0.000 0.319 10 F C 0.299 176.174 175.800 0.126 0.000 1.129 10 F CA -0.983 57.001 58.000 -0.026 0.000 1.109 10 F CB 0.586 39.496 39.000 -0.150 0.000 1.262 10 F HN 0.433 nan 8.300 nan 0.000 0.534 11 N N 2.253 120.781 118.700 -0.288 0.000 2.434 11 N HA 0.424 5.177 4.740 0.022 0.000 0.273 11 N C -0.938 174.188 175.510 -0.640 0.000 1.210 11 N CA 0.496 53.165 53.050 -0.635 0.000 0.992 11 N CB -0.014 37.883 38.487 -0.984 0.000 1.355 11 N HN 0.949 nan 8.380 nan 0.000 0.495 12 A N 3.078 125.588 122.820 -0.518 0.000 2.489 12 A HA 0.301 4.634 4.320 0.022 0.000 0.293 12 A C 0.630 178.130 177.584 -0.139 0.000 1.004 12 A CA -0.665 51.084 52.037 -0.480 0.000 0.626 12 A CB 0.657 19.042 19.000 -1.025 0.000 1.345 12 A HN 0.498 nan 8.150 nan 0.000 0.447 13 R N 0.331 120.796 120.500 -0.059 0.000 2.070 13 R HA 0.216 4.570 4.340 0.022 0.000 0.227 13 R C 1.830 178.201 176.300 0.119 0.000 1.147 13 R CA 1.687 57.803 56.100 0.026 0.000 0.924 13 R CB -0.685 29.584 30.300 -0.053 0.000 0.827 13 R HN 1.906 nan 8.270 nan 0.000 0.431 14 G N 1.018 109.936 108.800 0.196 0.000 2.632 14 G HA2 -0.395 3.578 3.960 0.022 0.000 0.322 14 G HA3 -0.395 3.578 3.960 0.022 0.000 0.322 14 G C 0.351 175.283 174.900 0.054 0.000 1.326 14 G CA 0.926 46.217 45.100 0.319 0.000 0.986 14 G HN 0.456 nan 8.290 nan 0.000 0.541 15 R N -0.691 119.755 120.500 -0.091 0.000 2.388 15 R HA 0.339 4.692 4.340 0.022 0.000 0.247 15 R C 2.024 178.097 176.300 -0.377 0.000 0.931 15 R CA 0.498 56.477 56.100 -0.202 0.000 1.082 15 R CB 0.149 30.367 30.300 -0.136 0.000 1.135 15 R HN 0.372 nan 8.270 nan 0.000 0.525 16 M N 0.362 119.620 119.600 -0.570 0.000 2.534 16 M HA 0.089 4.582 4.480 0.022 0.000 0.263 16 M C 1.742 177.948 176.300 -0.156 0.000 1.152 16 M CA 1.289 56.324 55.300 -0.443 0.000 1.145 16 M CB 0.389 32.646 32.600 -0.571 0.000 1.333 16 M HN -0.144 nan 8.290 nan 0.000 0.477 17 E N -0.092 120.077 120.200 -0.052 0.000 2.118 17 E HA -0.164 4.199 4.350 0.022 0.000 0.195 17 E C 1.828 178.478 176.600 0.084 0.000 0.992 17 E CA 1.974 58.428 56.400 0.089 0.000 0.804 17 E CB -0.173 29.627 29.700 0.167 0.000 0.741 17 E HN 0.627 nan 8.360 nan 0.000 0.458 18 S N -1.443 114.276 115.700 0.031 0.000 2.423 18 S HA -0.135 4.348 4.470 0.022 0.000 0.231 18 S C 2.039 176.621 174.600 -0.030 0.000 1.014 18 S CA 1.397 59.607 58.200 0.018 0.000 0.965 18 S CB -0.629 62.536 63.200 -0.058 0.000 0.785 18 S HN 0.223 nan 8.310 nan 0.000 0.495 19 T N 2.568 117.070 114.554 -0.088 0.000 2.737 19 T HA -0.000 4.363 4.350 0.022 0.000 0.265 19 T C 1.996 176.551 174.700 -0.240 0.000 1.038 19 T CA 1.279 63.292 62.100 -0.145 0.000 1.144 19 T CB -0.244 68.526 68.868 -0.163 0.000 0.866 19 T HN 0.467 nan 8.240 nan 0.000 0.434 20 R N 1.312 121.683 120.500 -0.215 0.000 2.083 20 R HA -0.036 4.317 4.340 0.022 0.000 0.237 20 R C 2.821 178.926 176.300 -0.325 0.000 1.137 20 R CA 1.494 57.471 56.100 -0.205 0.000 0.951 20 R CB -0.609 29.799 30.300 0.179 0.000 0.851 20 R HN 0.368 nan 8.270 nan 0.000 0.434 21 A N 1.082 123.641 122.820 -0.435 0.000 1.969 21 A HA -0.125 4.208 4.320 0.022 0.000 0.218 21 A C 2.098 179.370 177.584 -0.520 0.000 1.169 21 A CA 0.965 52.458 52.037 -0.908 0.000 0.635 21 A CB -0.322 18.458 19.000 -0.367 0.000 0.810 21 A HN 0.225 nan 8.150 nan 0.000 0.445 22 L N -0.437 120.621 121.223 -0.276 0.000 2.109 22 L HA 0.021 4.375 4.340 0.022 0.000 0.207 22 L C 2.233 178.969 176.870 -0.223 0.000 1.086 22 L CA 1.336 56.052 54.840 -0.205 0.000 0.760 22 L CB -0.421 41.589 42.059 -0.081 0.000 0.910 22 L HN 0.380 nan 8.230 nan 0.000 0.437 23 L N -0.568 120.520 121.223 -0.226 0.000 2.012 23 L HA -0.243 4.110 4.340 0.022 0.000 0.210 23 L C 2.697 179.495 176.870 -0.119 0.000 1.073 23 L CA 1.407 56.144 54.840 -0.173 0.000 0.748 23 L CB -1.024 40.949 42.059 -0.143 0.000 0.891 23 L HN 0.380 nan 8.230 nan 0.000 0.431 24 A N 0.050 122.792 122.820 -0.131 0.000 1.851 24 A HA -0.239 4.094 4.320 0.022 0.000 0.216 24 A C 2.542 180.026 177.584 -0.167 0.000 1.195 24 A CA 1.991 53.946 52.037 -0.136 0.000 0.622 24 A CB -1.017 17.777 19.000 -0.342 0.000 0.831 24 A HN 0.414 nan 8.150 nan 0.000 0.444 25 A N -0.381 122.295 122.820 -0.240 0.000 1.997 25 A HA 0.062 4.395 4.320 0.022 0.000 0.221 25 A C 2.302 179.801 177.584 -0.142 0.000 1.172 25 A CA 2.258 54.195 52.037 -0.167 0.000 0.645 25 A CB -0.879 18.013 19.000 -0.180 0.000 0.813 25 A HN 1.250 nan 8.150 nan 0.000 0.454 26 A N -1.791 120.916 122.820 -0.188 0.000 2.238 26 A HA 0.407 4.740 4.320 0.022 0.000 0.208 26 A C 1.780 179.239 177.584 -0.209 0.000 1.177 26 A CA 1.164 53.067 52.037 -0.222 0.000 0.804 26 A CB -1.046 17.695 19.000 -0.431 0.000 0.823 26 A HN 1.978 nan 8.150 nan 0.000 0.482 27 G N -1.104 107.607 108.800 -0.149 0.000 2.221 27 G HA2 -0.174 3.800 3.960 0.022 0.000 0.265 27 G HA3 -0.174 3.800 3.960 0.022 0.000 0.265 27 G C 0.003 174.834 174.900 -0.115 0.000 1.041 27 G CA 0.289 45.329 45.100 -0.099 0.000 0.807 27 G HN 0.800 nan 8.290 nan 0.000 0.502 28 V N 0.436 120.258 119.914 -0.153 0.000 2.370 28 V HA 0.378 4.512 4.120 0.022 0.000 0.279 28 V C 0.721 176.824 176.094 0.014 0.000 1.029 28 V CA -0.716 61.511 62.300 -0.121 0.000 0.870 28 V CB 1.713 33.371 31.823 -0.274 0.000 0.984 28 V HN 0.440 nan 8.190 nan 0.000 0.451 29 E N 4.147 124.339 120.200 -0.013 0.000 2.354 29 E HA 0.495 4.858 4.350 0.022 0.000 0.269 29 E C -1.136 175.477 176.600 0.020 0.000 1.036 29 E CA -0.217 56.138 56.400 -0.076 0.000 0.876 29 E CB 0.918 30.570 29.700 -0.081 0.000 1.009 29 E HN 0.567 nan 8.360 nan 0.000 0.416 30 F N 0.168 120.108 119.950 -0.017 0.000 2.645 30 F HA 0.489 5.026 4.527 0.016 0.000 0.310 30 F C -0.841 174.942 175.800 -0.029 0.000 1.102 30 F CA -1.126 56.863 58.000 -0.018 0.000 0.952 30 F CB 0.888 39.877 39.000 -0.019 0.000 1.326 30 F HN 0.218 nan 8.300 nan 0.000 0.456 31 E N 0.614 120.942 120.200 0.213 0.000 2.222 31 E HA 0.414 4.777 4.350 0.022 0.000 0.272 31 E C -1.410 175.247 176.600 0.095 0.000 0.982 31 E CA -0.948 55.501 56.400 0.081 0.000 0.842 31 E CB 2.362 32.061 29.700 -0.001 0.000 1.144 31 E HN 0.683 nan 8.360 nan 0.000 0.397 32 E N 1.423 121.571 120.200 -0.086 0.000 2.199 32 E HA 0.192 4.556 4.350 0.022 0.000 0.265 32 E C -1.235 175.040 176.600 -0.542 0.000 0.882 32 E CA -0.556 55.649 56.400 -0.324 0.000 0.759 32 E CB 1.487 30.924 29.700 -0.440 0.000 1.148 32 E HN 0.137 nan 8.360 nan 0.000 0.412 33 K N 4.394 124.502 120.400 -0.487 0.000 2.316 33 K HA 0.279 4.612 4.320 0.022 0.000 0.267 33 K C -1.295 175.157 176.600 -0.246 0.000 1.025 33 K CA -0.572 55.502 56.287 -0.356 0.000 0.896 33 K CB 0.457 32.819 32.500 -0.229 0.000 1.124 33 K HN 0.289 nan 8.250 nan 0.000 0.451 34 F N 5.248 125.242 119.950 0.074 0.000 2.411 34 F HA 0.309 4.852 4.527 0.027 0.000 0.355 34 F C 0.656 176.506 175.800 0.083 0.000 1.117 34 F CA -0.829 57.227 58.000 0.093 0.000 1.139 34 F CB 0.457 39.498 39.000 0.069 0.000 1.120 34 F HN 0.290 nan 8.300 nan 0.000 0.493 35 I N 5.168 125.919 120.570 0.301 0.000 2.618 35 I HA 0.021 4.204 4.170 0.022 0.000 0.284 35 I C 1.048 177.243 176.117 0.130 0.000 1.146 35 I CA 0.018 61.411 61.300 0.154 0.000 1.425 35 I CB 0.701 38.748 38.000 0.079 0.000 1.383 35 I HN 0.543 nan 8.210 nan 0.000 0.562 36 K N 3.644 124.079 120.400 0.058 0.000 2.329 36 K HA 0.160 4.493 4.320 0.022 0.000 0.198 36 K C 0.639 177.214 176.600 -0.042 0.000 1.085 36 K CA 0.476 56.777 56.287 0.024 0.000 0.961 36 K CB 0.233 32.750 32.500 0.029 0.000 0.971 36 K HN 0.733 nan 8.250 nan 0.000 0.502 37 S N -0.944 114.714 115.700 -0.069 0.000 2.751 37 S HA 0.654 5.137 4.470 0.022 0.000 0.310 37 S C 0.933 175.438 174.600 -0.159 0.000 1.128 37 S CA -0.266 57.871 58.200 -0.105 0.000 0.931 37 S CB 1.725 64.883 63.200 -0.070 0.000 1.177 37 S HN 0.034 nan 8.310 nan 0.000 0.530 38 A N -0.330 122.396 122.820 -0.156 0.000 2.119 38 A HA 0.108 4.441 4.320 0.022 0.000 0.216 38 A C 1.887 179.406 177.584 -0.108 0.000 1.152 38 A CA 1.147 53.086 52.037 -0.164 0.000 0.708 38 A CB -0.889 18.026 19.000 -0.142 0.000 0.805 38 A HN 0.939 nan 8.150 nan 0.000 0.460 39 E N 0.066 120.216 120.200 -0.083 0.000 2.107 39 E HA -0.198 4.166 4.350 0.022 0.000 0.191 39 E C 0.987 177.551 176.600 -0.060 0.000 0.982 39 E CA 1.134 57.497 56.400 -0.061 0.000 0.809 39 E CB -0.044 29.627 29.700 -0.048 0.000 0.756 39 E HN 0.482 nan 8.360 nan 0.000 0.459 40 D N 0.547 120.909 120.400 -0.063 0.000 2.117 40 D HA -0.156 4.497 4.640 0.022 0.000 0.197 40 D C 1.943 178.209 176.300 -0.056 0.000 0.987 40 D CA 0.565 54.535 54.000 -0.049 0.000 0.829 40 D CB -0.215 40.569 40.800 -0.027 0.000 0.961 40 D HN 0.175 nan 8.370 nan 0.000 0.460 41 L N 1.332 122.506 121.223 -0.081 0.000 1.976 41 L HA -0.171 4.182 4.340 0.022 0.000 0.209 41 L C 1.465 178.308 176.870 -0.044 0.000 1.071 41 L CA 1.890 56.693 54.840 -0.062 0.000 0.746 41 L CB -0.723 41.271 42.059 -0.107 0.000 0.890 41 L HN -0.134 nan 8.230 nan 0.000 0.432 42 D N -0.420 119.950 120.400 -0.049 0.000 2.158 42 D HA -0.261 4.392 4.640 0.022 0.000 0.197 42 D C 2.131 178.401 176.300 -0.050 0.000 0.995 42 D CA 1.569 55.547 54.000 -0.038 0.000 0.846 42 D CB -0.119 40.659 40.800 -0.038 0.000 0.941 42 D HN 0.377 nan 8.370 nan 0.000 0.456 43 K N 0.656 121.015 120.400 -0.068 0.000 2.032 43 K HA -0.123 4.210 4.320 0.022 0.000 0.209 43 K C 2.084 178.588 176.600 -0.159 0.000 1.048 43 K CA 0.985 57.213 56.287 -0.098 0.000 0.927 43 K CB -0.429 32.013 32.500 -0.096 0.000 0.712 43 K HN 0.107 nan 8.250 nan 0.000 0.441 44 L N 0.522 121.643 121.223 -0.169 0.000 2.017 44 L HA -0.139 4.215 4.340 0.022 0.000 0.208 44 L C 2.672 179.486 176.870 -0.094 0.000 1.073 44 L CA 1.623 56.323 54.840 -0.233 0.000 0.745 44 L CB -0.431 41.539 42.059 -0.149 0.000 0.894 44 L HN 0.170 nan 8.230 nan 0.000 0.432 45 R N -0.008 120.473 120.500 -0.031 0.000 2.132 45 R HA -0.214 4.139 4.340 0.022 0.000 0.233 45 R C 2.153 178.455 176.300 0.003 0.000 1.125 45 R CA 2.009 58.113 56.100 0.007 0.000 0.914 45 R CB -0.790 29.519 30.300 0.015 0.000 0.845 45 R HN 0.369 nan 8.270 nan 0.000 0.431 46 N N 0.874 119.564 118.700 -0.017 0.000 2.069 46 N HA -0.191 4.563 4.740 0.022 0.000 0.196 46 N C 1.150 176.657 175.510 -0.005 0.000 1.024 46 N CA 1.625 54.666 53.050 -0.015 0.000 0.869 46 N CB -0.625 37.844 38.487 -0.029 0.000 1.035 46 N HN 0.233 nan 8.380 nan 0.000 0.434 47 D N -0.472 119.909 120.400 -0.030 0.000 2.392 47 D HA 0.066 4.719 4.640 0.022 0.000 0.228 47 D C 1.149 177.559 176.300 0.184 0.000 1.003 47 D CA 0.894 54.907 54.000 0.023 0.000 0.917 47 D CB -0.471 40.220 40.800 -0.181 0.000 0.890 47 D HN 0.458 nan 8.370 nan 0.000 0.532 48 G N -0.186 108.692 108.800 0.130 0.000 2.136 48 G HA2 -0.371 3.602 3.960 0.022 0.000 0.242 48 G HA3 -0.371 3.602 3.960 0.022 0.000 0.242 48 G C 0.760 175.747 174.900 0.146 0.000 0.989 48 G CA 0.211 45.377 45.100 0.111 0.000 0.682 48 G HN 0.472 nan 8.290 nan 0.000 0.522 49 Y N -0.460 119.798 120.300 -0.071 0.000 2.544 49 Y HA 0.421 4.985 4.550 0.023 0.000 0.286 49 Y C 1.443 177.285 175.900 -0.097 0.000 1.141 49 Y CA 0.247 58.289 58.100 -0.098 0.000 1.299 49 Y CB 0.429 38.802 38.460 -0.145 0.000 1.030 49 Y HN 0.226 nan 8.280 nan 0.000 0.543 50 L N 0.168 121.436 121.223 0.075 0.000 2.372 50 L HA 0.208 4.561 4.340 0.022 0.000 0.273 50 L C 0.851 177.693 176.870 -0.046 0.000 0.989 50 L CA -0.329 54.529 54.840 0.031 0.000 0.841 50 L CB 1.646 43.751 42.059 0.077 0.000 1.225 50 L HN 0.173 nan 8.230 nan 0.000 0.414 51 M N 2.601 122.104 119.600 -0.162 0.000 2.080 51 M HA -0.149 4.344 4.480 0.022 0.000 0.260 51 M C 0.435 176.449 176.300 -0.477 0.000 1.068 51 M CA 2.419 57.465 55.300 -0.423 0.000 1.109 51 M CB 0.147 32.294 32.600 -0.755 0.000 1.342 51 M HN 0.493 nan 8.290 nan 0.000 0.405 52 F N 0.298 120.263 119.950 0.025 0.000 2.750 52 F HA 0.274 4.814 4.527 0.023 0.000 0.297 52 F C 0.335 176.157 175.800 0.037 0.000 1.138 52 F CA -0.559 57.456 58.000 0.025 0.000 1.346 52 F CB 0.066 39.077 39.000 0.019 0.000 0.965 52 F HN 0.196 nan 8.300 nan 0.000 0.514 53 Q N -0.215 119.670 119.800 0.142 0.000 2.503 53 Q HA -0.239 4.114 4.340 0.022 0.000 0.267 53 Q C -0.459 175.633 176.000 0.152 0.000 1.030 53 Q CA 0.743 56.619 55.803 0.120 0.000 1.041 53 Q CB -2.191 26.610 28.738 0.104 0.000 1.406 53 Q HN 0.604 nan 8.270 nan 0.000 0.524 54 Q N -0.647 119.261 119.800 0.179 0.000 2.397 54 Q HA 0.721 5.074 4.340 0.022 0.000 0.275 54 Q C -0.139 175.992 176.000 0.218 0.000 1.090 54 Q CA -0.649 55.273 55.803 0.198 0.000 0.809 54 Q CB 2.712 31.547 28.738 0.162 0.000 1.362 54 Q HN 0.129 nan 8.270 nan 0.000 0.431 55 V N -1.536 118.551 119.914 0.288 0.000 3.096 55 V HA 0.660 4.793 4.120 0.022 0.000 0.319 55 V C -2.423 173.867 176.094 0.326 0.000 1.082 55 V CA -2.438 60.070 62.300 0.346 0.000 1.022 55 V CB 0.453 32.584 31.823 0.514 0.000 1.103 55 V HN 0.623 nan 8.190 nan 0.000 0.455 56 P HA 0.212 nan 4.420 nan 0.000 0.267 56 P C -0.641 176.772 177.300 0.189 0.000 1.200 56 P CA 0.149 63.376 63.100 0.211 0.000 0.772 56 P CB 0.307 31.981 31.700 -0.043 0.000 0.855 57 M N 2.412 122.149 119.600 0.228 0.000 2.501 57 M HA 0.413 4.907 4.480 0.022 0.000 0.293 57 M C -1.936 174.495 176.300 0.219 0.000 1.192 57 M CA -0.982 54.427 55.300 0.180 0.000 0.886 57 M CB 2.549 35.241 32.600 0.152 0.000 1.710 57 M HN 0.023 nan 8.290 nan 0.000 0.457 58 V N 3.230 123.226 119.914 0.136 0.000 2.577 58 V HA 0.421 4.555 4.120 0.022 0.000 0.303 58 V C -0.654 175.491 176.094 0.086 0.000 1.042 58 V CA -0.861 61.509 62.300 0.116 0.000 0.872 58 V CB 1.967 33.808 31.823 0.030 0.000 0.998 58 V HN 0.818 nan 8.190 nan 0.000 0.423 59 E N 5.025 125.298 120.200 0.122 0.000 2.194 59 E HA 0.660 5.023 4.350 0.022 0.000 0.284 59 E C -0.764 175.861 176.600 0.041 0.000 1.035 59 E CA -0.218 56.218 56.400 0.060 0.000 0.836 59 E CB 2.210 31.967 29.700 0.094 0.000 1.070 59 E HN 0.598 nan 8.360 nan 0.000 0.401 60 I N 2.636 123.208 120.570 0.003 0.000 2.649 60 I HA 0.077 4.260 4.170 0.022 0.000 0.289 60 I C -1.291 174.828 176.117 0.002 0.000 1.222 60 I CA -0.464 60.858 61.300 0.036 0.000 1.046 60 I CB 1.493 39.542 38.000 0.082 0.000 1.272 60 I HN 0.409 nan 8.210 nan 0.000 0.425 61 D N 5.582 126.013 120.400 0.051 0.000 2.708 61 D HA -0.182 4.471 4.640 0.022 0.000 0.236 61 D C 0.992 177.288 176.300 -0.007 0.000 1.146 61 D CA 1.821 55.851 54.000 0.050 0.000 0.662 61 D CB -1.233 39.643 40.800 0.127 0.000 1.059 61 D HN 1.231 nan 8.370 nan 0.000 0.428 62 G N -1.569 107.218 108.800 -0.021 0.000 2.168 62 G HA2 -0.372 3.601 3.960 0.022 0.000 0.263 62 G HA3 -0.372 3.601 3.960 0.022 0.000 0.263 62 G C 0.391 175.242 174.900 -0.082 0.000 0.977 62 G CA 0.889 45.962 45.100 -0.045 0.000 0.659 62 G HN 0.475 nan 8.290 nan 0.000 0.533 63 M N -0.633 118.900 119.600 -0.110 0.000 2.528 63 M HA 0.508 5.001 4.480 0.022 0.000 0.318 63 M C 0.287 176.506 176.300 -0.135 0.000 1.195 63 M CA -0.458 54.757 55.300 -0.141 0.000 1.000 63 M CB 1.584 34.065 32.600 -0.199 0.000 1.615 63 M HN -0.026 nan 8.290 nan 0.000 0.469 64 K N 2.483 122.795 120.400 -0.146 0.000 2.356 64 K HA 0.424 4.757 4.320 0.022 0.000 0.243 64 K C -1.173 175.367 176.600 -0.100 0.000 1.072 64 K CA -0.142 56.066 56.287 -0.133 0.000 1.014 64 K CB 0.360 32.733 32.500 -0.212 0.000 1.523 64 K HN 0.575 nan 8.250 nan 0.000 0.455 65 L N 4.535 125.708 121.223 -0.083 0.000 2.363 65 L HA 0.111 4.464 4.340 0.022 0.000 0.286 65 L C 0.428 177.294 176.870 -0.007 0.000 1.106 65 L CA -0.499 54.299 54.840 -0.069 0.000 0.859 65 L CB 0.253 42.245 42.059 -0.112 0.000 1.223 65 L HN 0.322 nan 8.230 nan 0.000 0.446 66 V N 1.920 121.842 119.914 0.012 0.000 3.262 66 V HA 0.524 4.657 4.120 0.022 0.000 0.313 66 V C -0.326 175.828 176.094 0.100 0.000 1.070 66 V CA -0.734 61.609 62.300 0.072 0.000 1.049 66 V CB 1.561 33.445 31.823 0.102 0.000 1.157 66 V HN 0.819 nan 8.190 nan 0.000 0.454 67 Q N 0.367 120.239 119.800 0.120 0.000 2.979 67 Q HA -0.139 4.215 4.340 0.022 0.000 0.108 67 Q C 0.912 176.933 176.000 0.035 0.000 1.574 67 Q CA 0.839 56.694 55.803 0.086 0.000 0.387 67 Q CB -1.481 27.325 28.738 0.114 0.000 0.612 67 Q HN 1.179 nan 8.270 nan 0.000 0.321 68 T N 2.266 116.821 114.554 0.001 0.000 2.624 68 T HA -0.246 4.117 4.350 0.022 0.000 0.268 68 T C 1.717 176.402 174.700 -0.025 0.000 1.041 68 T CA 2.048 64.128 62.100 -0.034 0.000 1.159 68 T CB -0.022 68.808 68.868 -0.065 0.000 0.863 68 T HN 0.453 nan 8.240 nan 0.000 0.434 69 R N 0.760 121.252 120.500 -0.013 0.000 2.092 69 R HA 0.102 4.456 4.340 0.022 0.000 0.231 69 R C 2.836 179.157 176.300 0.035 0.000 1.119 69 R CA 1.082 57.182 56.100 0.000 0.000 0.970 69 R CB -0.446 29.859 30.300 0.009 0.000 0.864 69 R HN 0.394 nan 8.270 nan 0.000 0.440 70 A N 1.014 123.863 122.820 0.048 0.000 1.933 70 A HA -0.149 4.185 4.320 0.022 0.000 0.218 70 A C 2.081 179.710 177.584 0.074 0.000 1.175 70 A CA 1.252 53.330 52.037 0.068 0.000 0.628 70 A CB -0.392 18.646 19.000 0.063 0.000 0.814 70 A HN 0.172 nan 8.150 nan 0.000 0.444 71 I N -0.482 120.116 120.570 0.046 0.000 2.202 71 I HA -0.233 3.950 4.170 0.022 0.000 0.242 71 I C 2.345 178.510 176.117 0.080 0.000 1.091 71 I CA 1.117 62.447 61.300 0.051 0.000 1.368 71 I CB -0.258 37.747 38.000 0.008 0.000 1.058 71 I HN 0.268 nan 8.210 nan 0.000 0.410 72 L N 0.012 121.254 121.223 0.032 0.000 2.072 72 L HA -0.131 4.222 4.340 0.022 0.000 0.205 72 L C 2.271 179.136 176.870 -0.007 0.000 1.079 72 L CA 0.937 55.783 54.840 0.010 0.000 0.752 72 L CB -0.794 41.244 42.059 -0.034 0.000 0.906 72 L HN 0.236 nan 8.230 nan 0.000 0.436 73 N N -0.257 118.451 118.700 0.013 0.000 2.061 73 N HA -0.269 4.485 4.740 0.022 0.000 0.193 73 N C 1.700 177.298 175.510 0.147 0.000 1.030 73 N CA 1.613 54.698 53.050 0.058 0.000 0.856 73 N CB -0.502 38.103 38.487 0.197 0.000 1.023 73 N HN 0.359 nan 8.380 nan 0.000 0.424 74 Y N 1.239 121.570 120.300 0.052 0.000 2.109 74 Y HA -0.028 4.531 4.550 0.014 0.000 0.285 74 Y C 2.251 178.183 175.900 0.054 0.000 1.131 74 Y CA 1.275 59.407 58.100 0.053 0.000 1.121 74 Y CB -0.440 38.042 38.460 0.038 0.000 0.987 74 Y HN -0.061 nan 8.280 nan 0.000 0.495 75 I N 0.548 121.239 120.570 0.202 0.000 2.229 75 I HA -0.445 3.738 4.170 0.022 0.000 0.250 75 I C 2.594 178.784 176.117 0.122 0.000 1.096 75 I CA 1.531 62.941 61.300 0.183 0.000 1.358 75 I CB -0.701 37.396 38.000 0.163 0.000 1.047 75 I HN 0.421 nan 8.210 nan 0.000 0.422 76 A N -0.375 122.451 122.820 0.009 0.000 1.897 76 A HA -0.148 4.185 4.320 0.022 0.000 0.215 76 A C 2.474 180.075 177.584 0.028 0.000 1.181 76 A CA 1.938 53.948 52.037 -0.045 0.000 0.620 76 A CB -0.600 18.216 19.000 -0.307 0.000 0.821 76 A HN 0.380 nan 8.150 nan 0.000 0.443 77 S N -0.367 115.360 115.700 0.045 0.000 2.345 77 S HA -0.145 4.338 4.470 0.022 0.000 0.220 77 S C 1.988 176.484 174.600 -0.173 0.000 1.031 77 S CA 1.533 59.735 58.200 0.004 0.000 0.996 77 S CB -0.294 62.900 63.200 -0.010 0.000 0.882 77 S HN 0.651 nan 8.310 nan 0.000 0.445 78 K N 0.349 120.524 120.400 -0.375 0.000 2.077 78 K HA -0.188 4.145 4.320 0.022 0.000 0.213 78 K C 0.767 176.964 176.600 -0.672 0.000 1.051 78 K CA 1.725 57.631 56.287 -0.634 0.000 0.929 78 K CB -0.234 31.726 32.500 -0.900 0.000 0.715 78 K HN 0.430 nan 8.250 nan 0.000 0.451 79 Y N 0.641 120.878 120.300 -0.104 0.000 2.625 79 Y HA 0.236 4.793 4.550 0.012 0.000 0.285 79 Y C -0.076 175.786 175.900 -0.064 0.000 1.168 79 Y CA -0.423 57.632 58.100 -0.074 0.000 1.250 79 Y CB 0.161 38.581 38.460 -0.067 0.000 1.130 79 Y HN 0.144 nan 8.280 nan 0.000 0.526 80 N N 0.335 119.036 118.700 0.003 0.000 2.747 80 N HA -0.213 4.540 4.740 0.022 0.000 0.249 80 N C -0.041 175.477 175.510 0.013 0.000 1.107 80 N CA 0.805 53.856 53.050 0.001 0.000 0.707 80 N CB -1.417 37.060 38.487 -0.017 0.000 1.054 80 N HN 0.467 nan 8.380 nan 0.000 0.555 81 L N -0.898 120.344 121.223 0.030 0.000 2.741 81 L HA 0.154 4.507 4.340 0.022 0.000 0.237 81 L C 0.778 177.676 176.870 0.048 0.000 1.178 81 L CA 0.020 54.858 54.840 -0.003 0.000 0.973 81 L CB -0.019 42.010 42.059 -0.050 0.000 1.255 81 L HN 0.097 nan 8.230 nan 0.000 0.498 82 Y N 1.044 121.318 120.300 -0.044 0.000 2.696 82 Y HA 0.492 5.055 4.550 0.021 0.000 0.260 82 Y C 1.014 176.889 175.900 -0.041 0.000 1.165 82 Y CA -0.643 57.436 58.100 -0.035 0.000 1.189 82 Y CB 0.043 38.486 38.460 -0.028 0.000 1.180 82 Y HN 0.174 nan 8.280 nan 0.000 0.538 83 G N 1.340 110.205 108.800 0.107 0.000 2.757 83 G HA2 -0.292 3.681 3.960 0.022 0.000 0.638 83 G HA3 -0.292 3.681 3.960 0.022 0.000 0.638 83 G C 0.678 175.566 174.900 -0.021 0.000 1.344 83 G CA -0.091 45.020 45.100 0.019 0.000 0.855 83 G HN 0.406 nan 8.290 nan 0.000 0.537 84 K N -0.477 119.901 120.400 -0.037 0.000 2.334 84 K HA 0.385 4.718 4.320 0.022 0.000 0.195 84 K C 0.580 177.147 176.600 -0.055 0.000 1.045 84 K CA 1.437 57.698 56.287 -0.042 0.000 1.004 84 K CB 0.325 32.803 32.500 -0.036 0.000 0.837 84 K HN 0.939 nan 8.250 nan 0.000 0.510 85 D N -0.237 120.122 120.400 -0.069 0.000 2.851 85 D HA 0.002 4.656 4.640 0.022 0.000 0.339 85 D C 0.750 176.987 176.300 -0.105 0.000 1.347 85 D CA -0.623 53.329 54.000 -0.079 0.000 0.888 85 D CB 0.008 40.775 40.800 -0.056 0.000 1.431 85 D HN 0.031 nan 8.370 nan 0.000 0.509 86 I N -2.378 118.134 120.570 -0.097 0.000 2.928 86 I HA 0.093 4.277 4.170 0.022 0.000 0.266 86 I C 1.575 177.637 176.117 -0.092 0.000 1.234 86 I CA 0.355 61.588 61.300 -0.112 0.000 1.483 86 I CB -0.199 37.744 38.000 -0.095 0.000 1.097 86 I HN 0.113 nan 8.210 nan 0.000 0.455 87 K N 1.622 121.981 120.400 -0.068 0.000 2.007 87 K HA -0.085 4.248 4.320 0.022 0.000 0.206 87 K C 2.029 178.592 176.600 -0.062 0.000 1.047 87 K CA 1.624 57.879 56.287 -0.054 0.000 0.937 87 K CB -0.170 32.310 32.500 -0.034 0.000 0.718 87 K HN 0.368 nan 8.250 nan 0.000 0.438 88 E N 0.770 120.934 120.200 -0.059 0.000 2.048 88 E HA -0.269 4.095 4.350 0.022 0.000 0.202 88 E C 2.152 178.707 176.600 -0.075 0.000 1.021 88 E CA 1.490 57.855 56.400 -0.058 0.000 0.825 88 E CB -0.130 29.546 29.700 -0.040 0.000 0.756 88 E HN 0.172 nan 8.360 nan 0.000 0.454 89 R N 0.177 120.607 120.500 -0.117 0.000 2.133 89 R HA -0.210 4.143 4.340 0.022 0.000 0.247 89 R C 2.252 178.500 176.300 -0.087 0.000 1.151 89 R CA 1.400 57.397 56.100 -0.171 0.000 0.971 89 R CB -0.317 29.734 30.300 -0.414 0.000 0.866 89 R HN 0.193 nan 8.270 nan 0.000 0.447 90 A N 0.707 123.469 122.820 -0.096 0.000 1.858 90 A HA -0.143 4.190 4.320 0.022 0.000 0.216 90 A C 2.104 179.619 177.584 -0.115 0.000 1.190 90 A CA 1.238 53.230 52.037 -0.075 0.000 0.617 90 A CB -0.618 18.345 19.000 -0.060 0.000 0.827 90 A HN 0.219 nan 8.150 nan 0.000 0.443 91 L N -0.584 120.529 121.223 -0.183 0.000 2.012 91 L HA -0.221 4.132 4.340 0.022 0.000 0.210 91 L C 2.551 179.016 176.870 -0.675 0.000 1.073 91 L CA 1.503 56.077 54.840 -0.443 0.000 0.748 91 L CB -0.710 41.124 42.059 -0.373 0.000 0.891 91 L HN 0.367 nan 8.230 nan 0.000 0.431 92 I N -0.161 120.229 120.570 -0.300 0.000 2.208 92 I HA -0.302 3.881 4.170 0.022 0.000 0.245 92 I C 2.187 178.326 176.117 0.035 0.000 1.097 92 I CA 1.266 62.511 61.300 -0.091 0.000 1.363 92 I CB -0.322 37.758 38.000 0.133 0.000 1.051 92 I HN 0.293 nan 8.210 nan 0.000 0.413 93 D N 0.296 120.735 120.400 0.064 0.000 2.103 93 D HA -0.191 4.462 4.640 0.022 0.000 0.199 93 D C 2.107 178.473 176.300 0.110 0.000 0.978 93 D CA 1.109 55.185 54.000 0.126 0.000 0.829 93 D CB -0.199 40.672 40.800 0.118 0.000 0.981 93 D HN 0.245 nan 8.370 nan 0.000 0.464 94 M N -0.151 119.478 119.600 0.048 0.000 2.089 94 M HA -0.281 4.212 4.480 0.022 0.000 0.257 94 M C 1.810 178.312 176.300 0.338 0.000 1.071 94 M CA 1.552 56.930 55.300 0.130 0.000 1.096 94 M CB -0.089 32.559 32.600 0.080 0.000 1.330 94 M HN 0.015 nan 8.290 nan 0.000 0.403 95 Y N 0.556 121.000 120.300 0.240 0.000 2.200 95 Y HA -0.139 4.424 4.550 0.022 0.000 0.290 95 Y C 2.345 178.461 175.900 0.360 0.000 1.137 95 Y CA 1.302 59.643 58.100 0.401 0.000 1.163 95 Y CB -1.379 37.334 38.460 0.421 0.000 0.988 95 Y HN 0.468 nan 8.280 nan 0.000 0.518 96 I N -2.680 118.121 120.570 0.384 0.000 3.059 96 I HA 0.009 4.192 4.170 0.022 0.000 0.270 96 I C 1.615 177.845 176.117 0.189 0.000 1.238 96 I CA 1.083 62.544 61.300 0.269 0.000 1.478 96 I CB -0.194 37.951 38.000 0.242 0.000 1.097 96 I HN -0.021 nan 8.210 nan 0.000 0.455 97 E N 2.098 122.419 120.200 0.202 0.000 2.158 97 E HA -0.011 4.352 4.350 0.022 0.000 0.191 97 E C 2.281 178.985 176.600 0.172 0.000 0.982 97 E CA 1.223 57.709 56.400 0.144 0.000 0.823 97 E CB -0.098 29.676 29.700 0.123 0.000 0.766 97 E HN 0.656 nan 8.360 nan 0.000 0.468 98 G N 1.313 110.274 108.800 0.270 0.000 2.402 98 G HA2 -0.196 3.778 3.960 0.022 0.000 0.216 98 G HA3 -0.196 3.778 3.960 0.022 0.000 0.216 98 G C 1.757 176.825 174.900 0.281 0.000 1.162 98 G CA 0.425 45.733 45.100 0.348 0.000 0.777 98 G HN 0.152 nan 8.290 nan 0.000 0.539 99 I N 1.556 122.317 120.570 0.318 0.000 2.099 99 I HA -0.215 3.968 4.170 0.022 0.000 0.239 99 I C 3.332 179.463 176.117 0.023 0.000 1.066 99 I CA 1.165 62.551 61.300 0.143 0.000 1.324 99 I CB -0.321 37.741 38.000 0.103 0.000 1.037 99 I HN 0.231 nan 8.210 nan 0.000 0.401 100 A N 0.282 123.120 122.820 0.029 0.000 1.927 100 A HA -0.318 4.015 4.320 0.022 0.000 0.220 100 A C 1.974 179.545 177.584 -0.021 0.000 1.185 100 A CA 2.521 54.551 52.037 -0.012 0.000 0.639 100 A CB -0.754 18.238 19.000 -0.013 0.000 0.820 100 A HN 0.404 nan 8.150 nan 0.000 0.451 101 D N -0.886 119.509 120.400 -0.007 0.000 2.097 101 D HA -0.086 4.567 4.640 0.022 0.000 0.197 101 D C 1.880 178.120 176.300 -0.101 0.000 0.984 101 D CA 1.205 55.200 54.000 -0.008 0.000 0.826 101 D CB -0.375 40.479 40.800 0.090 0.000 0.973 101 D HN 0.307 nan 8.370 nan 0.000 0.460 102 L N 0.889 121.936 121.223 -0.294 0.000 1.994 102 L HA -0.015 4.339 4.340 0.022 0.000 0.208 102 L C 2.220 179.004 176.870 -0.143 0.000 1.071 102 L CA 2.325 56.950 54.840 -0.358 0.000 0.745 102 L CB -1.161 40.508 42.059 -0.650 0.000 0.892 102 L HN 0.110 nan 8.230 nan 0.000 0.431 103 G N -0.927 107.826 108.800 -0.078 0.000 2.703 103 G HA2 -0.476 3.497 3.960 0.022 0.000 0.222 103 G HA3 -0.476 3.497 3.960 0.022 0.000 0.222 103 G C 1.496 176.385 174.900 -0.018 0.000 1.183 103 G CA 1.287 46.388 45.100 0.001 0.000 0.775 103 G HN 0.505 nan 8.290 nan 0.000 0.615 104 E N 0.150 120.329 120.200 -0.034 0.000 2.085 104 E HA -0.110 4.253 4.350 0.022 0.000 0.194 104 E C 2.695 179.274 176.600 -0.035 0.000 0.994 104 E CA 1.396 57.775 56.400 -0.036 0.000 0.801 104 E CB -0.298 29.382 29.700 -0.034 0.000 0.743 104 E HN 0.581 nan 8.360 nan 0.000 0.453 105 M N -0.510 119.067 119.600 -0.037 0.000 2.149 105 M HA -0.150 4.344 4.480 0.022 0.000 0.261 105 M C 2.119 178.404 176.300 -0.025 0.000 1.064 105 M CA 1.357 56.639 55.300 -0.029 0.000 1.102 105 M CB -0.275 32.308 32.600 -0.030 0.000 1.369 105 M HN 0.167 nan 8.290 nan 0.000 0.408 106 I N -0.195 120.359 120.570 -0.027 0.000 2.233 106 I HA -0.243 3.940 4.170 0.022 0.000 0.243 106 I C 2.370 178.465 176.117 -0.037 0.000 1.093 106 I CA 0.573 61.860 61.300 -0.022 0.000 1.380 106 I CB -0.435 37.565 38.000 0.000 0.000 1.067 106 I HN 0.241 nan 8.210 nan 0.000 0.413 107 L N 1.009 122.205 121.223 -0.045 0.000 2.043 107 L HA -0.200 4.153 4.340 0.022 0.000 0.212 107 L C 1.972 178.828 176.870 -0.024 0.000 1.075 107 L CA 2.076 56.889 54.840 -0.045 0.000 0.752 107 L CB -0.551 41.484 42.059 -0.040 0.000 0.891 107 L HN 0.195 nan 8.230 nan 0.000 0.432 108 L N -1.415 119.792 121.223 -0.027 0.000 2.607 108 L HA 0.033 4.386 4.340 0.022 0.000 0.228 108 L C 2.025 178.890 176.870 -0.008 0.000 1.123 108 L CA -0.306 54.518 54.840 -0.027 0.000 0.890 108 L CB -0.110 41.921 42.059 -0.048 0.000 1.103 108 L HN 0.266 nan 8.230 nan 0.000 0.468 109 L N 1.573 122.793 121.223 -0.005 0.000 2.127 109 L HA -0.102 4.252 4.340 0.022 0.000 0.211 109 L C -0.542 176.339 176.870 0.019 0.000 1.089 109 L CA 2.092 56.935 54.840 0.005 0.000 0.757 109 L CB -0.935 41.125 42.059 0.002 0.000 0.899 109 L HN 0.162 nan 8.230 nan 0.000 0.434 110 P HA 0.019 nan 4.420 nan 0.000 0.234 110 P C 1.294 178.640 177.300 0.076 0.000 1.175 110 P CA 0.755 63.884 63.100 0.050 0.000 0.801 110 P CB -0.039 31.695 31.700 0.057 0.000 0.891 111 V N -2.939 117.025 119.914 0.083 0.000 3.623 111 V HA 0.071 4.205 4.120 0.022 0.000 0.274 111 V C 0.821 176.957 176.094 0.071 0.000 1.244 111 V CA -0.725 61.645 62.300 0.117 0.000 1.182 111 V CB -2.118 29.772 31.823 0.111 0.000 0.925 111 V HN 0.112 nan 8.190 nan 0.000 0.462 112 C N 2.674 122.001 119.300 0.045 0.000 2.527 112 C HA 0.598 5.072 4.460 0.022 0.000 0.396 112 C C -1.870 173.141 174.990 0.035 0.000 1.289 112 C CA -1.831 57.204 59.018 0.028 0.000 2.047 112 C CB 0.451 28.202 27.740 0.018 0.000 2.568 112 C HN 0.501 nan 8.230 nan 0.000 0.573 113 P HA 0.147 nan 4.420 nan 0.000 0.264 113 P C -2.019 175.295 177.300 0.024 0.000 1.183 113 P CA -0.689 62.428 63.100 0.029 0.000 0.763 113 P CB 0.092 31.805 31.700 0.023 0.000 0.807 114 P HA -0.229 nan 4.420 nan 0.000 0.216 114 P C 1.339 178.649 177.300 0.016 0.000 1.153 114 P CA 1.521 64.633 63.100 0.020 0.000 0.858 114 P CB -0.196 31.515 31.700 0.018 0.000 0.789 115 E N 0.458 120.667 120.200 0.014 0.000 2.409 115 E HA -0.182 4.181 4.350 0.022 0.000 0.198 115 E C 1.115 177.722 176.600 0.011 0.000 1.024 115 E CA 1.199 57.606 56.400 0.012 0.000 0.861 115 E CB -0.692 29.014 29.700 0.010 0.000 0.788 115 E HN 0.390 nan 8.360 nan 0.000 0.521 116 E N 0.546 120.753 120.200 0.012 0.000 2.472 116 E HA 0.069 4.433 4.350 0.022 0.000 0.196 116 E C 1.706 178.312 176.600 0.011 0.000 1.033 116 E CA -0.169 56.237 56.400 0.010 0.000 0.886 116 E CB 0.264 29.970 29.700 0.010 0.000 0.944 116 E HN 0.141 nan 8.360 nan 0.000 0.492 117 K N 1.200 121.607 120.400 0.013 0.000 2.063 117 K HA -0.208 4.126 4.320 0.022 0.000 0.208 117 K C 1.158 177.765 176.600 0.011 0.000 1.048 117 K CA 1.617 57.912 56.287 0.013 0.000 0.928 117 K CB 0.175 32.684 32.500 0.016 0.000 0.713 117 K HN 0.010 nan 8.250 nan 0.000 0.442 118 D N 0.009 120.416 120.400 0.011 0.000 2.091 118 D HA -0.082 4.571 4.640 0.022 0.000 0.199 118 D C 1.818 178.123 176.300 0.009 0.000 0.980 118 D CA 1.277 55.283 54.000 0.010 0.000 0.831 118 D CB -0.370 40.436 40.800 0.010 0.000 0.987 118 D HN 0.278 nan 8.370 nan 0.000 0.460 119 A N 1.582 124.407 122.820 0.009 0.000 1.884 119 A HA -0.279 4.054 4.320 0.022 0.000 0.219 119 A C 2.051 179.640 177.584 0.008 0.000 1.197 119 A CA 1.947 53.989 52.037 0.008 0.000 0.637 119 A CB -0.520 18.484 19.000 0.007 0.000 0.827 119 A HN 0.166 nan 8.150 nan 0.000 0.450 120 K N -1.177 119.228 120.400 0.008 0.000 2.097 120 K HA -0.069 4.264 4.320 0.022 0.000 0.205 120 K C 1.974 178.578 176.600 0.006 0.000 1.050 120 K CA 1.222 57.513 56.287 0.007 0.000 0.938 120 K CB -0.402 32.101 32.500 0.006 0.000 0.718 120 K HN 0.404 nan 8.250 nan 0.000 0.442 121 L N 1.517 122.745 121.223 0.007 0.000 2.012 121 L HA -0.158 4.195 4.340 0.022 0.000 0.210 121 L C 2.265 179.138 176.870 0.005 0.000 1.073 121 L CA 1.893 56.737 54.840 0.006 0.000 0.748 121 L CB -0.795 41.269 42.059 0.009 0.000 0.891 121 L HN 0.126 nan 8.230 nan 0.000 0.431 122 A N -0.587 122.237 122.820 0.007 0.000 1.892 122 A HA -0.258 4.076 4.320 0.022 0.000 0.218 122 A C 2.297 179.885 177.584 0.007 0.000 1.188 122 A CA 2.209 54.251 52.037 0.007 0.000 0.631 122 A CB -1.153 17.852 19.000 0.008 0.000 0.822 122 A HN 0.505 nan 8.150 nan 0.000 0.447 123 L N -0.266 120.962 121.223 0.008 0.000 2.046 123 L HA -0.099 4.255 4.340 0.022 0.000 0.208 123 L C 2.240 179.119 176.870 0.015 0.000 1.077 123 L CA 1.704 56.552 54.840 0.012 0.000 0.747 123 L CB -0.378 41.689 42.059 0.014 0.000 0.896 123 L HN 0.438 nan 8.230 nan 0.000 0.432 124 I N -0.689 119.886 120.570 0.008 0.000 2.286 124 I HA -0.329 3.854 4.170 0.022 0.000 0.248 124 I C 2.395 178.502 176.117 -0.016 0.000 1.115 124 I CA 1.407 62.707 61.300 -0.001 0.000 1.392 124 I CB -0.343 37.649 38.000 -0.013 0.000 1.065 124 I HN 0.226 nan 8.210 nan 0.000 0.418 125 K N 0.133 120.523 120.400 -0.017 0.000 2.025 125 K HA -0.194 4.139 4.320 0.022 0.000 0.207 125 K C 2.191 178.775 176.600 -0.026 0.000 1.049 125 K CA 1.097 57.366 56.287 -0.030 0.000 0.933 125 K CB -0.194 32.300 32.500 -0.010 0.000 0.714 125 K HN 0.215 nan 8.250 nan 0.000 0.438 126 E N 1.816 122.014 120.200 -0.003 0.000 2.058 126 E HA -0.231 4.132 4.350 0.022 0.000 0.194 126 E C 1.730 178.335 176.600 0.008 0.000 0.997 126 E CA 1.499 57.903 56.400 0.007 0.000 0.801 126 E CB 0.145 29.851 29.700 0.010 0.000 0.746 126 E HN 0.137 nan 8.360 nan 0.000 0.450 127 K N 0.416 120.833 120.400 0.028 0.000 2.020 127 K HA -0.160 4.173 4.320 0.022 0.000 0.212 127 K C 2.482 179.148 176.600 0.110 0.000 1.050 127 K CA 1.407 57.744 56.287 0.083 0.000 0.929 127 K CB -0.579 32.036 32.500 0.191 0.000 0.714 127 K HN 0.286 nan 8.250 nan 0.000 0.443 128 I N 1.212 121.786 120.570 0.007 0.000 2.118 128 I HA -0.349 3.834 4.170 0.022 0.000 0.241 128 I C 2.662 178.603 176.117 -0.294 0.000 1.070 128 I CA 1.627 62.771 61.300 -0.260 0.000 1.327 128 I CB -0.298 37.422 38.000 -0.468 0.000 1.034 128 I HN 0.183 nan 8.210 nan 0.000 0.405 129 K N 0.916 121.252 120.400 -0.107 0.000 2.062 129 K HA -0.092 4.241 4.320 0.022 0.000 0.205 129 K C 1.705 178.390 176.600 0.142 0.000 1.051 129 K CA 1.530 57.863 56.287 0.076 0.000 0.941 129 K CB 0.040 32.599 32.500 0.097 0.000 0.719 129 K HN 0.210 nan 8.250 nan 0.000 0.440 130 N N -0.355 118.375 118.700 0.051 0.000 2.388 130 N HA 0.028 4.781 4.740 0.022 0.000 0.176 130 N C 1.402 176.890 175.510 -0.036 0.000 1.062 130 N CA 0.521 53.592 53.050 0.036 0.000 0.895 130 N CB 0.443 38.937 38.487 0.011 0.000 1.018 130 N HN 0.219 nan 8.380 nan 0.000 0.456 131 R N -0.972 119.458 120.500 -0.117 0.000 2.107 131 R HA 0.168 4.521 4.340 0.022 0.000 0.195 131 R C 1.359 177.419 176.300 -0.400 0.000 1.214 131 R CA 0.262 56.165 56.100 -0.329 0.000 1.129 131 R CB -0.063 29.905 30.300 -0.552 0.000 1.045 131 R HN -0.054 nan 8.270 nan 0.000 0.489 132 Y N -0.369 119.877 120.300 -0.090 0.000 2.201 132 Y HA 0.011 4.575 4.550 0.022 0.000 0.292 132 Y C 2.014 177.943 175.900 0.049 0.000 1.119 132 Y CA 0.947 59.015 58.100 -0.053 0.000 1.127 132 Y CB -0.309 38.178 38.460 0.044 0.000 1.019 132 Y HN 0.026 nan 8.280 nan 0.000 0.514 133 F N 0.133 119.994 119.950 -0.150 0.000 2.102 133 F HA -0.065 4.475 4.527 0.022 0.000 0.298 133 F C -0.490 175.018 175.800 -0.486 0.000 1.105 133 F CA 0.440 58.089 58.000 -0.585 0.000 1.239 133 F CB -2.407 35.711 39.000 -1.471 0.000 0.991 133 F HN 0.045 nan 8.300 nan 0.000 0.474 134 P HA -0.146 nan 4.420 nan 0.000 0.218 134 P C 1.586 178.881 177.300 -0.008 0.000 1.148 134 P CA 2.201 65.385 63.100 0.140 0.000 0.822 134 P CB -0.203 31.593 31.700 0.159 0.000 0.784 135 A N -0.997 121.737 122.820 -0.143 0.000 1.858 135 A HA -0.180 4.153 4.320 0.022 0.000 0.216 135 A C 1.866 179.240 177.584 -0.349 0.000 1.190 135 A CA 1.542 53.396 52.037 -0.305 0.000 0.617 135 A CB -1.780 16.919 19.000 -0.502 0.000 0.827 135 A HN 0.087 nan 8.150 nan 0.000 0.443 136 F N -0.187 119.703 119.950 -0.099 0.000 2.407 136 F HA 0.023 4.564 4.527 0.023 0.000 0.299 136 F C 2.223 177.929 175.800 -0.157 0.000 1.097 136 F CA 1.235 59.131 58.000 -0.173 0.000 1.422 136 F CB -0.411 38.497 39.000 -0.154 0.000 1.067 136 F HN 0.287 nan 8.300 nan 0.000 0.539 137 E N 1.249 121.486 120.200 0.062 0.000 2.106 137 E HA -0.199 4.164 4.350 0.022 0.000 0.192 137 E C 2.159 178.768 176.600 0.015 0.000 0.984 137 E CA 1.288 57.728 56.400 0.067 0.000 0.806 137 E CB -0.223 29.616 29.700 0.232 0.000 0.750 137 E HN 0.342 nan 8.360 nan 0.000 0.458 138 K N -0.283 120.113 120.400 -0.006 0.000 2.288 138 K HA -0.047 4.287 4.320 0.022 0.000 0.201 138 K C 1.664 178.212 176.600 -0.087 0.000 1.048 138 K CA 1.100 57.365 56.287 -0.037 0.000 0.956 138 K CB 0.140 32.621 32.500 -0.032 0.000 0.746 138 K HN 0.059 nan 8.250 nan 0.000 0.461 139 V N 1.846 121.691 119.914 -0.114 0.000 2.323 139 V HA -0.211 3.922 4.120 0.022 0.000 0.244 139 V C 2.356 178.240 176.094 -0.350 0.000 1.041 139 V CA 1.389 63.587 62.300 -0.170 0.000 1.025 139 V CB -0.408 31.306 31.823 -0.181 0.000 0.656 139 V HN 0.282 nan 8.190 nan 0.000 0.451 140 L N -0.115 120.959 121.223 -0.248 0.000 2.042 140 L HA -0.236 4.118 4.340 0.022 0.000 0.210 140 L C 2.597 179.299 176.870 -0.279 0.000 1.076 140 L CA 1.934 56.610 54.840 -0.273 0.000 0.749 140 L CB -0.575 41.430 42.059 -0.089 0.000 0.893 140 L HN 0.297 nan 8.230 nan 0.000 0.432 141 K N -0.715 119.585 120.400 -0.166 0.000 2.155 141 K HA -0.132 4.202 4.320 0.022 0.000 0.203 141 K C 2.403 178.943 176.600 -0.100 0.000 1.052 141 K CA 0.986 57.217 56.287 -0.093 0.000 0.948 141 K CB 0.079 32.552 32.500 -0.045 0.000 0.728 141 K HN 0.079 nan 8.250 nan 0.000 0.448 142 S N 0.493 116.102 115.700 -0.152 0.000 2.369 142 S HA -0.218 4.265 4.470 0.022 0.000 0.225 142 S C 1.817 176.390 174.600 -0.045 0.000 1.043 142 S CA 2.162 60.300 58.200 -0.102 0.000 1.074 142 S CB -0.285 62.847 63.200 -0.115 0.000 0.962 142 S HN 0.672 nan 8.310 nan 0.000 0.433 143 H N -2.007 117.088 119.070 0.042 0.000 2.648 143 H HA 0.483 5.053 4.556 0.022 0.000 0.265 143 H C 1.314 176.661 175.328 0.031 0.000 0.961 143 H CA 0.597 56.670 56.048 0.042 0.000 1.185 143 H CB -0.776 29.022 29.762 0.060 0.000 1.449 143 H HN 0.440 nan 8.280 nan 0.000 0.523 144 G N 0.409 109.319 108.800 0.183 0.000 2.187 144 G HA2 -0.362 3.611 3.960 0.022 0.000 0.261 144 G HA3 -0.362 3.611 3.960 0.022 0.000 0.261 144 G C 0.014 175.032 174.900 0.197 0.000 1.000 144 G CA 0.643 45.830 45.100 0.144 0.000 0.718 144 G HN 0.613 nan 8.290 nan 0.000 0.519 145 Q N -0.889 119.149 119.800 0.397 0.000 2.249 145 Q HA 0.442 4.796 4.340 0.022 0.000 0.226 145 Q C 0.776 176.827 176.000 0.086 0.000 0.983 145 Q CA -0.588 55.300 55.803 0.142 0.000 0.930 145 Q CB 0.638 29.329 28.738 -0.079 0.000 1.193 145 Q HN 0.120 nan 8.270 nan 0.000 0.508 146 D N -0.488 119.868 120.400 -0.073 0.000 2.269 146 D HA -0.032 4.621 4.640 0.022 0.000 0.208 146 D C -0.514 175.465 176.300 -0.534 0.000 0.963 146 D CA 1.190 54.990 54.000 -0.333 0.000 0.864 146 D CB 0.238 40.713 40.800 -0.541 0.000 0.936 146 D HN 0.288 nan 8.370 nan 0.000 0.505 147 Y N -0.771 119.559 120.300 0.049 0.000 2.509 147 Y HA 0.320 4.884 4.550 0.023 0.000 0.341 147 Y C 1.272 177.249 175.900 0.128 0.000 1.038 147 Y CA -0.873 57.258 58.100 0.051 0.000 1.089 147 Y CB 1.292 39.757 38.460 0.008 0.000 1.241 147 Y HN -0.356 nan 8.280 nan 0.000 0.468 148 L N 0.799 122.212 121.223 0.317 0.000 2.083 148 L HA -0.051 4.303 4.340 0.022 0.000 0.209 148 L C -0.215 176.927 176.870 0.454 0.000 1.083 148 L CA 1.055 56.126 54.840 0.386 0.000 0.752 148 L CB -0.200 42.060 42.059 0.335 0.000 0.899 148 L HN 0.316 nan 8.230 nan 0.000 0.433 149 V N -0.903 119.178 119.914 0.278 0.000 2.569 149 V HA 0.545 4.678 4.120 0.022 0.000 0.301 149 V C 0.531 176.657 176.094 0.054 0.000 1.044 149 V CA -0.294 62.109 62.300 0.172 0.000 0.874 149 V CB 1.261 33.171 31.823 0.145 0.000 1.002 149 V HN 0.320 nan 8.190 nan 0.000 0.424 150 G N 4.389 113.185 108.800 -0.007 0.000 2.147 150 G HA2 -0.286 3.687 3.960 0.022 0.000 0.244 150 G HA3 -0.286 3.687 3.960 0.022 0.000 0.244 150 G C 0.542 175.420 174.900 -0.037 0.000 1.005 150 G CA 0.471 45.555 45.100 -0.028 0.000 0.713 150 G HN 1.256 nan 8.290 nan 0.000 0.515 151 N N -1.139 117.538 118.700 -0.037 0.000 2.721 151 N HA -0.194 4.559 4.740 0.022 0.000 0.249 151 N C 0.146 175.690 175.510 0.058 0.000 1.072 151 N CA 2.434 55.507 53.050 0.038 0.000 0.710 151 N CB -0.717 37.773 38.487 0.005 0.000 0.993 151 N HN 1.302 nan 8.380 nan 0.000 0.547 152 K N -0.613 119.735 120.400 -0.086 0.000 2.575 152 K HA 0.354 4.687 4.320 0.022 0.000 0.279 152 K C -0.976 175.173 176.600 -0.752 0.000 0.969 152 K CA -0.856 55.165 56.287 -0.442 0.000 0.868 152 K CB 0.718 33.090 32.500 -0.214 0.000 1.457 152 K HN -0.032 nan 8.250 nan 0.000 0.426 153 L N 2.815 123.438 121.223 -1.000 0.000 2.540 153 L HA 0.187 4.540 4.340 0.022 0.000 0.276 153 L C -0.412 176.303 176.870 -0.259 0.000 1.212 153 L CA 1.291 55.742 54.840 -0.648 0.000 0.893 153 L CB 0.485 42.290 42.059 -0.424 0.000 1.138 153 L HN 0.795 nan 8.230 nan 0.000 0.491 154 S N 4.202 119.824 115.700 -0.131 0.000 2.794 154 S HA 0.544 5.027 4.470 0.022 0.000 0.299 154 S C 0.754 175.277 174.600 -0.128 0.000 1.179 154 S CA -0.326 57.821 58.200 -0.088 0.000 0.838 154 S CB 1.022 64.208 63.200 -0.023 0.000 1.206 154 S HN 0.754 nan 8.310 nan 0.000 0.523 155 R N 0.042 120.433 120.500 -0.182 0.000 2.189 155 R HA 0.165 4.518 4.340 0.022 0.000 0.223 155 R C 1.935 177.965 176.300 -0.450 0.000 1.092 155 R CA 1.197 57.047 56.100 -0.416 0.000 0.989 155 R CB -0.956 29.096 30.300 -0.414 0.000 0.876 155 R HN 0.596 nan 8.270 nan 0.000 0.457 156 A N 2.157 124.902 122.820 -0.125 0.000 1.902 156 A HA -0.165 4.169 4.320 0.022 0.000 0.217 156 A C 1.541 179.100 177.584 -0.041 0.000 1.181 156 A CA 1.656 53.705 52.037 0.019 0.000 0.623 156 A CB -0.338 18.782 19.000 0.201 0.000 0.818 156 A HN 0.375 nan 8.150 nan 0.000 0.443 157 D N 0.181 120.562 120.400 -0.032 0.000 2.144 157 D HA -0.116 4.538 4.640 0.022 0.000 0.200 157 D C 1.895 178.152 176.300 -0.071 0.000 0.978 157 D CA 1.080 55.072 54.000 -0.012 0.000 0.833 157 D CB -0.252 40.611 40.800 0.105 0.000 0.961 157 D HN 0.353 nan 8.370 nan 0.000 0.470 158 I N 1.364 121.842 120.570 -0.154 0.000 2.202 158 I HA -0.189 3.995 4.170 0.022 0.000 0.242 158 I C 2.292 178.336 176.117 -0.121 0.000 1.091 158 I CA 1.296 62.490 61.300 -0.177 0.000 1.368 158 I CB -1.385 36.440 38.000 -0.292 0.000 1.058 158 I HN 0.088 nan 8.210 nan 0.000 0.410 159 H N 0.176 119.206 119.070 -0.067 0.000 2.395 159 H HA -0.045 4.524 4.556 0.021 0.000 0.299 159 H C 2.157 177.426 175.328 -0.099 0.000 1.070 159 H CA 0.879 56.885 56.048 -0.069 0.000 1.356 159 H CB -0.478 29.254 29.762 -0.049 0.000 1.401 159 H HN 0.162 nan 8.280 nan 0.000 0.524 160 L N 0.526 121.723 121.223 -0.044 0.000 2.017 160 L HA -0.112 4.241 4.340 0.022 0.000 0.208 160 L C 2.380 179.180 176.870 -0.116 0.000 1.073 160 L CA 1.144 55.882 54.840 -0.171 0.000 0.745 160 L CB -0.677 41.176 42.059 -0.343 0.000 0.894 160 L HN -0.027 nan 8.230 nan 0.000 0.432 161 V N -0.307 119.565 119.914 -0.070 0.000 2.358 161 V HA -0.275 3.858 4.120 0.022 0.000 0.246 161 V C 2.514 178.653 176.094 0.075 0.000 1.047 161 V CA 1.758 64.055 62.300 -0.005 0.000 1.035 161 V CB -0.582 31.269 31.823 0.045 0.000 0.658 161 V HN 0.599 nan 8.190 nan 0.000 0.452 162 E N 0.043 120.247 120.200 0.006 0.000 2.068 162 E HA -0.350 4.014 4.350 0.022 0.000 0.207 162 E C 2.209 178.570 176.600 -0.398 0.000 1.032 162 E CA 2.407 58.719 56.400 -0.146 0.000 0.839 162 E CB -0.281 29.353 29.700 -0.109 0.000 0.758 162 E HN 0.425 nan 8.360 nan 0.000 0.457 163 L N 0.959 122.041 121.223 -0.235 0.000 2.043 163 L HA -0.217 4.136 4.340 0.022 0.000 0.212 163 L C 2.361 179.210 176.870 -0.034 0.000 1.075 163 L CA 1.647 56.408 54.840 -0.131 0.000 0.752 163 L CB -0.404 41.661 42.059 0.009 0.000 0.891 163 L HN 0.275 nan 8.230 nan 0.000 0.432 164 L N -2.014 119.195 121.223 -0.022 0.000 2.081 164 L HA -0.285 4.068 4.340 0.022 0.000 0.212 164 L C 2.481 179.312 176.870 -0.064 0.000 1.080 164 L CA 1.547 56.377 54.840 -0.017 0.000 0.754 164 L CB -1.024 40.941 42.059 -0.157 0.000 0.893 164 L HN 0.283 nan 8.230 nan 0.000 0.433 165 Y N -0.933 119.300 120.300 -0.112 0.000 2.145 165 Y HA -0.277 4.287 4.550 0.023 0.000 0.286 165 Y C 2.636 178.578 175.900 0.070 0.000 1.145 165 Y CA 1.686 59.748 58.100 -0.063 0.000 1.148 165 Y CB -0.622 37.764 38.460 -0.123 0.000 0.981 165 Y HN 0.033 nan 8.280 nan 0.000 0.507 166 Y N -1.219 119.202 120.300 0.202 0.000 2.207 166 Y HA -0.208 4.355 4.550 0.021 0.000 0.287 166 Y C 2.487 178.441 175.900 0.090 0.000 1.156 166 Y CA 0.543 58.718 58.100 0.124 0.000 1.182 166 Y CB -1.464 37.051 38.460 0.093 0.000 0.979 166 Y HN -0.062 nan 8.280 nan 0.000 0.521 167 V N 0.034 120.086 119.914 0.229 0.000 2.379 167 V HA -0.247 3.886 4.120 0.022 0.000 0.245 167 V C 2.331 178.505 176.094 0.132 0.000 1.044 167 V CA 1.896 64.290 62.300 0.156 0.000 1.036 167 V CB -0.589 31.347 31.823 0.188 0.000 0.664 167 V HN 0.362 nan 8.190 nan 0.000 0.453 168 E N 0.438 120.708 120.200 0.117 0.000 2.097 168 E HA -0.305 4.058 4.350 0.022 0.000 0.196 168 E C 2.130 178.785 176.600 0.092 0.000 1.000 168 E CA 1.956 58.403 56.400 0.077 0.000 0.804 168 E CB -0.082 29.619 29.700 0.002 0.000 0.740 168 E HN 0.728 nan 8.360 nan 0.000 0.454 169 E N 0.239 120.516 120.200 0.127 0.000 2.110 169 E HA -0.178 4.186 4.350 0.022 0.000 0.193 169 E C 2.227 178.878 176.600 0.084 0.000 0.988 169 E CA 0.949 57.417 56.400 0.114 0.000 0.804 169 E CB -0.023 29.762 29.700 0.142 0.000 0.745 169 E HN 0.325 nan 8.360 nan 0.000 0.458 170 L N 0.295 121.569 121.223 0.085 0.000 1.961 170 L HA -0.088 4.265 4.340 0.022 0.000 0.210 170 L C 0.964 177.865 176.870 0.050 0.000 1.072 170 L CA 0.852 55.727 54.840 0.058 0.000 0.749 170 L CB 0.127 42.214 42.059 0.047 0.000 0.889 170 L HN 0.090 nan 8.230 nan 0.000 0.432 171 D N -1.565 118.868 120.400 0.056 0.000 2.602 171 D HA 0.099 4.753 4.640 0.022 0.000 0.245 171 D C 0.627 176.969 176.300 0.069 0.000 1.325 171 D CA 0.009 54.041 54.000 0.054 0.000 0.952 171 D CB 1.585 42.412 40.800 0.044 0.000 1.317 171 D HN 0.041 nan 8.370 nan 0.000 0.577 172 S N 1.356 117.092 115.700 0.060 0.000 2.500 172 S HA -0.166 4.317 4.470 0.022 0.000 0.239 172 S C 1.727 176.371 174.600 0.074 0.000 0.989 172 S CA 1.177 59.413 58.200 0.061 0.000 0.951 172 S CB -0.176 63.049 63.200 0.042 0.000 0.759 172 S HN 0.375 nan 8.310 nan 0.000 0.523 173 S N 1.724 117.469 115.700 0.075 0.000 2.461 173 S HA 0.146 4.629 4.470 0.022 0.000 0.228 173 S C 1.727 176.407 174.600 0.133 0.000 1.005 173 S CA 0.295 58.545 58.200 0.082 0.000 0.942 173 S CB -0.759 62.478 63.200 0.060 0.000 0.776 173 S HN 0.530 nan 8.310 nan 0.000 0.514 174 L N 0.727 122.049 121.223 0.165 0.000 2.046 174 L HA 0.070 4.423 4.340 0.022 0.000 0.208 174 L C 2.566 179.736 176.870 0.501 0.000 1.077 174 L CA 1.462 56.449 54.840 0.244 0.000 0.747 174 L CB -0.471 41.659 42.059 0.118 0.000 0.896 174 L HN 0.336 nan 8.230 nan 0.000 0.432 175 I N -0.241 120.632 120.570 0.505 0.000 3.001 175 I HA -0.210 3.973 4.170 0.022 0.000 0.268 175 I C 2.540 178.873 176.117 0.359 0.000 1.267 175 I CA 0.762 62.372 61.300 0.517 0.000 1.472 175 I CB 0.080 38.188 38.000 0.181 0.000 1.089 175 I HN 0.348 nan 8.210 nan 0.000 0.468 176 S N 0.040 115.870 115.700 0.217 0.000 2.399 176 S HA -0.180 4.303 4.470 0.022 0.000 0.231 176 S C 1.860 176.448 174.600 -0.020 0.000 1.022 176 S CA 1.310 59.556 58.200 0.076 0.000 0.983 176 S CB -0.674 62.554 63.200 0.047 0.000 0.803 176 S HN 0.589 nan 8.310 nan 0.000 0.480 177 S N -0.126 115.493 115.700 -0.135 0.000 2.660 177 S HA 0.363 4.846 4.470 0.022 0.000 0.227 177 S C -0.321 173.858 174.600 -0.701 0.000 0.948 177 S CA -0.860 57.100 58.200 -0.399 0.000 0.948 177 S CB -0.808 62.099 63.200 -0.488 0.000 0.779 177 S HN 0.391 nan 8.310 nan 0.000 0.487 178 F N 2.166 122.124 119.950 0.013 0.000 2.449 178 F HA 0.446 4.986 4.527 0.022 0.000 0.329 178 F C -1.844 173.912 175.800 -0.075 0.000 1.245 178 F CA -2.471 55.508 58.000 -0.034 0.000 1.193 178 F CB 1.412 40.368 39.000 -0.074 0.000 1.425 178 F HN 0.044 nan 8.300 nan 0.000 0.544 179 P HA -0.128 nan 4.420 nan 0.000 0.218 179 P C 1.543 178.838 177.300 -0.008 0.000 1.149 179 P CA 1.350 64.449 63.100 -0.003 0.000 0.817 179 P CB 0.538 32.225 31.700 -0.021 0.000 0.785 180 L N -1.401 119.824 121.223 0.005 0.000 2.179 180 L HA -0.018 4.335 4.340 0.022 0.000 0.208 180 L C 2.780 179.617 176.870 -0.055 0.000 1.096 180 L CA 0.633 55.459 54.840 -0.023 0.000 0.779 180 L CB -0.842 41.207 42.059 -0.017 0.000 0.922 180 L HN -0.113 nan 8.230 nan 0.000 0.443 181 L N 0.108 121.292 121.223 -0.066 0.000 2.042 181 L HA -0.240 4.113 4.340 0.022 0.000 0.210 181 L C 2.642 179.412 176.870 -0.166 0.000 1.076 181 L CA 1.573 56.309 54.840 -0.175 0.000 0.749 181 L CB -0.330 41.529 42.059 -0.333 0.000 0.893 181 L HN 0.252 nan 8.230 nan 0.000 0.432 182 K N -0.236 120.098 120.400 -0.109 0.000 2.057 182 K HA -0.156 4.177 4.320 0.022 0.000 0.207 182 K C 2.152 178.700 176.600 -0.087 0.000 1.049 182 K CA 1.456 57.685 56.287 -0.096 0.000 0.931 182 K CB -0.273 32.194 32.500 -0.055 0.000 0.714 182 K HN 0.293 nan 8.250 nan 0.000 0.440 183 A N 1.156 123.933 122.820 -0.072 0.000 1.929 183 A HA -0.103 4.230 4.320 0.022 0.000 0.216 183 A C 2.104 179.640 177.584 -0.081 0.000 1.176 183 A CA 0.912 52.910 52.037 -0.066 0.000 0.628 183 A CB -0.452 18.515 19.000 -0.054 0.000 0.816 183 A HN 0.232 nan 8.150 nan 0.000 0.444 184 L N 0.113 121.278 121.223 -0.096 0.000 2.046 184 L HA -0.162 4.191 4.340 0.022 0.000 0.208 184 L C 2.325 179.144 176.870 -0.085 0.000 1.077 184 L CA 2.605 57.382 54.840 -0.105 0.000 0.747 184 L CB -0.434 41.557 42.059 -0.113 0.000 0.896 184 L HN 0.462 nan 8.230 nan 0.000 0.432 185 K N -1.321 119.019 120.400 -0.100 0.000 2.009 185 K HA -0.203 4.130 4.320 0.022 0.000 0.210 185 K C 1.904 178.483 176.600 -0.034 0.000 1.049 185 K CA 2.196 58.427 56.287 -0.093 0.000 0.929 185 K CB -0.333 32.059 32.500 -0.180 0.000 0.714 185 K HN 0.405 nan 8.250 nan 0.000 0.440 186 T N 0.792 115.319 114.554 -0.044 0.000 2.622 186 T HA -0.141 4.223 4.350 0.022 0.000 0.266 186 T C 1.921 176.621 174.700 -0.001 0.000 1.047 186 T CA 1.473 63.565 62.100 -0.014 0.000 1.159 186 T CB -0.223 68.629 68.868 -0.026 0.000 0.863 186 T HN 0.308 nan 8.240 nan 0.000 0.422 187 R N 0.214 120.697 120.500 -0.028 0.000 2.080 187 R HA -0.065 4.288 4.340 0.022 0.000 0.236 187 R C 2.485 178.786 176.300 0.002 0.000 1.137 187 R CA 1.316 57.397 56.100 -0.032 0.000 0.943 187 R CB -0.505 29.739 30.300 -0.093 0.000 0.846 187 R HN 0.306 nan 8.270 nan 0.000 0.431 188 I N 0.788 121.362 120.570 0.007 0.000 2.163 188 I HA -0.239 3.944 4.170 0.022 0.000 0.243 188 I C 2.059 178.218 176.117 0.069 0.000 1.085 188 I CA 1.551 62.881 61.300 0.051 0.000 1.347 188 I CB -1.242 36.785 38.000 0.046 0.000 1.044 188 I HN 0.075 nan 8.210 nan 0.000 0.408 189 S N 1.082 116.837 115.700 0.092 0.000 2.507 189 S HA -0.071 4.412 4.470 0.022 0.000 0.235 189 S C 1.512 176.160 174.600 0.081 0.000 0.988 189 S CA 0.654 58.928 58.200 0.124 0.000 0.944 189 S CB -0.267 63.059 63.200 0.210 0.000 0.762 189 S HN 0.482 nan 8.310 nan 0.000 0.526 190 N N 0.775 119.510 118.700 0.058 0.000 2.325 190 N HA 0.197 4.950 4.740 0.022 0.000 0.182 190 N C 0.068 175.603 175.510 0.041 0.000 1.088 190 N CA 0.033 53.109 53.050 0.043 0.000 0.879 190 N CB 0.050 38.555 38.487 0.030 0.000 0.983 190 N HN 0.366 nan 8.380 nan 0.000 0.471 191 L N 2.953 124.205 121.223 0.048 0.000 2.578 191 L HA -0.008 4.345 4.340 0.022 0.000 0.279 191 L C -0.892 175.999 176.870 0.035 0.000 1.227 191 L CA -0.824 54.044 54.840 0.045 0.000 0.900 191 L CB 0.268 42.359 42.059 0.053 0.000 1.144 191 L HN -0.069 nan 8.230 nan 0.000 0.496 192 P HA -0.152 nan 4.420 nan 0.000 0.219 192 P C 1.413 178.726 177.300 0.023 0.000 1.146 192 P CA 1.354 64.468 63.100 0.023 0.000 0.808 192 P CB -0.086 31.624 31.700 0.016 0.000 0.779 193 T N -2.970 111.592 114.554 0.014 0.000 2.812 193 T HA -0.050 4.313 4.350 0.022 0.000 0.264 193 T C 1.904 176.624 174.700 0.032 0.000 1.042 193 T CA 1.021 63.127 62.100 0.009 0.000 1.140 193 T CB -1.452 67.402 68.868 -0.023 0.000 0.870 193 T HN -0.102 nan 8.240 nan 0.000 0.445 194 V N 2.047 121.978 119.914 0.028 0.000 2.307 194 V HA -0.129 4.004 4.120 0.022 0.000 0.245 194 V C 2.813 178.961 176.094 0.091 0.000 1.045 194 V CA 1.997 64.330 62.300 0.056 0.000 1.024 194 V CB -0.820 31.026 31.823 0.038 0.000 0.651 194 V HN 0.506 nan 8.190 nan 0.000 0.449 195 K N 0.618 121.055 120.400 0.062 0.000 2.034 195 K HA -0.319 4.014 4.320 0.022 0.000 0.214 195 K C 2.328 178.958 176.600 0.050 0.000 1.051 195 K CA 2.392 58.709 56.287 0.051 0.000 0.931 195 K CB -0.279 32.245 32.500 0.039 0.000 0.715 195 K HN 0.415 nan 8.250 nan 0.000 0.446 196 K N -0.339 120.097 120.400 0.060 0.000 2.097 196 K HA -0.182 4.152 4.320 0.022 0.000 0.206 196 K C 2.040 178.695 176.600 0.091 0.000 1.049 196 K CA 1.384 57.705 56.287 0.056 0.000 0.933 196 K CB -0.228 32.299 32.500 0.045 0.000 0.717 196 K HN 0.181 nan 8.250 nan 0.000 0.442 197 F N 1.471 121.400 119.950 -0.036 0.000 2.293 197 F HA -0.042 4.499 4.527 0.022 0.000 0.300 197 F C 1.502 177.265 175.800 -0.062 0.000 1.086 197 F CA 1.039 59.018 58.000 -0.035 0.000 1.375 197 F CB 0.101 39.083 39.000 -0.029 0.000 1.045 197 F HN -0.039 nan 8.300 nan 0.000 0.516 198 L N -0.522 120.682 121.223 -0.033 0.000 2.509 198 L HA 0.040 4.393 4.340 0.022 0.000 0.222 198 L C 0.921 177.704 176.870 -0.145 0.000 1.123 198 L CA 0.095 54.830 54.840 -0.175 0.000 0.856 198 L CB -0.486 41.486 42.059 -0.146 0.000 0.985 198 L HN 0.009 nan 8.230 nan 0.000 0.456 199 Q N 0.566 120.312 119.800 -0.090 0.000 2.373 199 Q HA 0.171 4.524 4.340 0.022 0.000 0.255 199 Q C -2.035 173.913 176.000 -0.086 0.000 0.980 199 Q CA -1.884 53.881 55.803 -0.064 0.000 0.882 199 Q CB 0.643 29.361 28.738 -0.032 0.000 1.249 199 Q HN -0.067 nan 8.270 nan 0.000 0.438 200 P HA -0.032 nan 4.420 nan 0.000 0.268 200 P C 0.310 177.573 177.300 -0.062 0.000 1.208 200 P CA 0.811 63.873 63.100 -0.064 0.000 0.777 200 P CB 0.413 32.089 31.700 -0.040 0.000 0.875 201 G N 0.262 109.023 108.800 -0.064 0.000 2.225 201 G HA2 -0.262 3.711 3.960 0.022 0.000 0.254 201 G HA3 -0.262 3.711 3.960 0.022 0.000 0.254 201 G C 0.563 175.430 174.900 -0.055 0.000 0.988 201 G CA 0.468 45.539 45.100 -0.050 0.000 0.625 201 G HN 0.875 nan 8.290 nan 0.000 0.527 202 S N 0.457 116.106 115.700 -0.085 0.000 2.633 202 S HA 0.564 5.047 4.470 0.022 0.000 0.257 202 S C -0.728 173.829 174.600 -0.071 0.000 1.265 202 S CA -0.029 58.122 58.200 -0.082 0.000 0.980 202 S CB 1.082 64.206 63.200 -0.126 0.000 1.017 202 S HN 0.014 nan 8.310 nan 0.000 0.577 203 P HA 0.158 nan 4.420 nan 0.000 0.237 203 P C 0.237 177.556 177.300 0.032 0.000 1.178 203 P CA 0.126 63.299 63.100 0.122 0.000 0.766 203 P CB -0.002 31.895 31.700 0.329 0.000 0.876 204 R N 1.599 121.862 120.500 -0.395 0.000 2.523 204 R HA -0.012 4.341 4.340 0.022 0.000 0.281 204 R C 0.087 176.268 176.300 -0.198 0.000 0.969 204 R CA 0.681 56.418 56.100 -0.605 0.000 1.093 204 R CB 0.218 29.887 30.300 -1.052 0.000 0.917 204 R HN -0.074 nan 8.270 nan 0.000 0.408 205 K N 5.435 125.795 120.400 -0.067 0.000 2.118 205 K HA 0.442 4.775 4.320 0.022 0.000 0.254 205 K C -2.277 174.301 176.600 -0.036 0.000 0.961 205 K CA -1.926 54.340 56.287 -0.035 0.000 0.876 205 K CB 1.590 34.092 32.500 0.002 0.000 1.077 205 K HN 0.512 nan 8.250 nan 0.000 0.440 206 P HA 0.355 nan 4.420 nan 0.000 0.279 206 P C -2.617 174.663 177.300 -0.034 0.000 1.276 206 P CA -1.831 61.250 63.100 -0.033 0.000 0.801 206 P CB -0.483 31.192 31.700 -0.041 0.000 1.127 207 P HA 0.097 nan 4.420 nan 0.000 0.267 207 P C -0.032 177.247 177.300 -0.034 0.000 1.201 207 P CA 0.354 63.433 63.100 -0.035 0.000 0.775 207 P CB 0.165 31.863 31.700 -0.004 0.000 0.854 208 M N 3.158 122.742 119.600 -0.028 0.000 2.135 208 M HA 0.104 4.597 4.480 0.022 0.000 0.345 208 M C -0.038 176.271 176.300 0.015 0.000 1.340 208 M CA -0.621 54.678 55.300 -0.002 0.000 1.162 208 M CB -0.049 32.574 32.600 0.039 0.000 1.570 208 M HN 0.326 nan 8.290 nan 0.000 0.454 209 D N 3.546 123.951 120.400 0.008 0.000 2.393 209 D HA -0.015 4.638 4.640 0.022 0.000 0.246 209 D C 0.623 176.939 176.300 0.027 0.000 1.275 209 D CA -0.124 53.885 54.000 0.014 0.000 0.979 209 D CB 0.516 41.318 40.800 0.003 0.000 1.101 209 D HN 0.450 nan 8.370 nan 0.000 0.505 210 E N -0.383 119.830 120.200 0.022 0.000 2.118 210 E HA -0.204 4.159 4.350 0.022 0.000 0.195 210 E C 1.737 178.351 176.600 0.023 0.000 0.992 210 E CA 1.473 57.887 56.400 0.024 0.000 0.804 210 E CB -0.168 29.540 29.700 0.014 0.000 0.741 210 E HN 0.753 nan 8.360 nan 0.000 0.458 211 K N -0.699 119.711 120.400 0.017 0.000 2.314 211 K HA 0.158 4.491 4.320 0.022 0.000 0.198 211 K C 2.263 178.881 176.600 0.031 0.000 1.045 211 K CA 0.733 57.027 56.287 0.013 0.000 0.988 211 K CB 0.000 32.500 32.500 -0.000 0.000 0.783 211 K HN -0.163 nan 8.250 nan 0.000 0.484 212 S N 1.229 116.956 115.700 0.045 0.000 2.368 212 S HA -0.088 4.395 4.470 0.022 0.000 0.224 212 S C 1.863 176.573 174.600 0.183 0.000 1.029 212 S CA 0.726 58.987 58.200 0.101 0.000 0.988 212 S CB -0.267 62.961 63.200 0.047 0.000 0.838 212 S HN 0.367 nan 8.310 nan 0.000 0.462 213 L N 2.306 123.608 121.223 0.132 0.000 2.012 213 L HA -0.063 4.290 4.340 0.022 0.000 0.210 213 L C 2.295 179.197 176.870 0.053 0.000 1.073 213 L CA 2.601 57.524 54.840 0.139 0.000 0.748 213 L CB -1.101 41.022 42.059 0.106 0.000 0.891 213 L HN 0.346 nan 8.230 nan 0.000 0.431 214 E N 0.089 120.296 120.200 0.011 0.000 2.058 214 E HA -0.298 4.065 4.350 0.022 0.000 0.194 214 E C 2.153 178.708 176.600 -0.074 0.000 0.997 214 E CA 1.923 58.293 56.400 -0.050 0.000 0.801 214 E CB -0.507 29.172 29.700 -0.034 0.000 0.746 214 E HN 0.650 nan 8.360 nan 0.000 0.450 215 E N -0.341 119.849 120.200 -0.017 0.000 2.118 215 E HA -0.244 4.119 4.350 0.022 0.000 0.195 215 E C 1.891 178.429 176.600 -0.104 0.000 0.992 215 E CA 1.227 57.612 56.400 -0.025 0.000 0.804 215 E CB -0.278 29.460 29.700 0.063 0.000 0.741 215 E HN 0.360 nan 8.360 nan 0.000 0.458 216 A N 1.261 124.049 122.820 -0.054 0.000 1.902 216 A HA -0.147 4.187 4.320 0.022 0.000 0.217 216 A C 2.162 179.602 177.584 -0.241 0.000 1.181 216 A CA 1.336 53.275 52.037 -0.163 0.000 0.623 216 A CB -0.407 18.654 19.000 0.101 0.000 0.818 216 A HN 0.184 nan 8.150 nan 0.000 0.443 217 R N -0.819 119.403 120.500 -0.463 0.000 2.189 217 R HA -0.023 4.330 4.340 0.022 0.000 0.218 217 R C 2.122 178.170 176.300 -0.420 0.000 1.074 217 R CA 1.283 56.893 56.100 -0.817 0.000 0.991 217 R CB -0.111 29.777 30.300 -0.685 0.000 0.883 217 R HN 0.511 nan 8.270 nan 0.000 0.457 218 K N 0.678 120.903 120.400 -0.291 0.000 2.044 218 K HA 0.038 4.371 4.320 0.022 0.000 0.204 218 K C 1.984 178.439 176.600 -0.243 0.000 1.045 218 K CA 0.818 56.974 56.287 -0.217 0.000 0.951 218 K CB 0.112 32.513 32.500 -0.165 0.000 0.738 218 K HN 0.013 nan 8.250 nan 0.000 0.443 219 I N 0.255 120.613 120.570 -0.354 0.000 2.179 219 I HA -0.246 3.937 4.170 0.022 0.000 0.242 219 I C 1.525 177.267 176.117 -0.625 0.000 1.088 219 I CA 1.360 62.330 61.300 -0.550 0.000 1.357 219 I CB -0.144 37.328 38.000 -0.880 0.000 1.051 219 I HN 0.088 nan 8.210 nan 0.000 0.409 220 F N 0.755 120.626 119.950 -0.132 0.000 2.789 220 F HA 0.185 4.725 4.527 0.021 0.000 0.300 220 F C 0.822 176.666 175.800 0.072 0.000 1.132 220 F CA -0.102 57.904 58.000 0.010 0.000 1.404 220 F CB -0.348 38.728 39.000 0.127 0.000 1.114 220 F HN -0.050 nan 8.300 nan 0.000 0.584 221 R N 0.436 120.966 120.500 0.050 0.000 3.264 221 R HA -0.234 4.119 4.340 0.022 0.000 0.251 221 R C -0.750 175.632 176.300 0.137 0.000 0.971 221 R CA 0.704 56.819 56.100 0.026 0.000 0.658 221 R CB -2.858 27.462 30.300 0.034 0.000 1.095 221 R HN 0.479 nan 8.270 nan 0.000 0.443 222 F N 0.000 119.971 119.950 0.035 0.000 2.286 222 F HA 0.000 4.540 4.527 0.021 0.000 0.279 222 F CA 0.000 58.014 58.000 0.024 0.000 1.383 222 F CB 0.000 39.016 39.000 0.026 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574