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 2ewm_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQRLKDKLAV ITGGANGIGR AIAERFAVEG ADIAIADLVP APEAEAAIRN DATA SEQUENCE LGRRVLTVKC DVSQPGDVEA FGKQVISTFG RCDILVNNAG IYPLIPFDEL DATA SEQUENCE TFEQWKKTFE INVDSGFLMA KAFVPGMKRN GWGRIINLTS TTYWLKIEAY DATA SEQUENCE THYISTKAAN IGFTRALASD LGKDGITVNA IAPSLVRTAT TXXXXXXXXX DATA SEQUENCE XXXXXXLQAI PRLQVPLDLT GAAAFLASDD ASFITGQTLA VDGGMVRH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.871 68.868 0.005 0.000 0.612 3 Q N 2.481 122.274 119.800 -0.011 0.000 2.423 3 Q HA 0.251 4.591 4.340 -0.000 0.000 0.235 3 Q C 0.913 176.889 176.000 -0.040 0.000 1.100 3 Q CA -0.236 55.554 55.803 -0.021 0.000 0.908 3 Q CB 0.868 29.593 28.738 -0.023 0.000 1.312 3 Q HN 0.451 nan 8.270 nan 0.000 0.497 4 R N 1.303 121.779 120.500 -0.041 0.000 2.276 4 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 4 R C 0.970 177.206 176.300 -0.106 0.000 1.017 4 R CA 0.693 56.759 56.100 -0.057 0.000 1.010 4 R CB 0.283 30.567 30.300 -0.026 0.000 0.900 4 R HN 0.435 nan 8.270 nan 0.000 0.469 5 L N 0.381 121.529 121.223 -0.124 0.000 3.014 5 L HA 0.262 4.602 4.340 -0.000 0.000 0.263 5 L C 0.025 176.809 176.870 -0.144 0.000 1.207 5 L CA -0.614 54.122 54.840 -0.173 0.000 1.017 5 L CB 0.212 42.120 42.059 -0.252 0.000 1.360 5 L HN -0.103 nan 8.230 nan 0.000 0.560 6 K N 1.566 121.898 120.400 -0.113 0.000 2.511 6 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 6 K C 0.531 177.065 176.600 -0.110 0.000 1.008 6 K CA 0.861 57.094 56.287 -0.090 0.000 1.050 6 K CB 0.029 32.485 32.500 -0.072 0.000 0.889 6 K HN 0.172 nan 8.250 nan 0.000 0.484 7 D N 1.375 121.725 120.400 -0.083 0.000 3.028 7 D HA -0.180 4.460 4.640 -0.000 0.000 0.207 7 D C -0.635 175.601 176.300 -0.106 0.000 1.100 7 D CA 1.005 54.957 54.000 -0.080 0.000 0.995 7 D CB -0.306 40.442 40.800 -0.087 0.000 1.108 7 D HN 0.496 nan 8.370 nan 0.000 0.421 8 K N 0.540 120.862 120.400 -0.129 0.000 2.118 8 K HA 0.446 4.766 4.320 -0.000 0.000 0.267 8 K C 0.190 176.718 176.600 -0.120 0.000 0.991 8 K CA -0.648 55.557 56.287 -0.137 0.000 0.916 8 K CB 1.846 34.250 32.500 -0.160 0.000 1.041 8 K HN 0.094 nan 8.250 nan 0.000 0.455 9 L N 2.009 123.157 121.223 -0.126 0.000 2.305 9 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 9 L C -1.004 175.755 176.870 -0.186 0.000 1.013 9 L CA -0.356 54.346 54.840 -0.231 0.000 0.819 9 L CB 1.126 43.015 42.059 -0.283 0.000 1.227 9 L HN 0.670 nan 8.230 nan 0.000 0.417 10 A N 5.502 128.224 122.820 -0.164 0.000 2.331 10 A HA 0.673 4.993 4.320 -0.000 0.000 0.320 10 A C -0.989 176.541 177.584 -0.090 0.000 1.138 10 A CA -0.478 51.534 52.037 -0.041 0.000 0.790 10 A CB 1.597 20.718 19.000 0.201 0.000 1.206 10 A HN 0.489 nan 8.150 nan 0.000 0.470 11 V N 3.767 123.619 119.914 -0.104 0.000 2.427 11 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 11 V C -0.381 175.717 176.094 0.007 0.000 1.034 11 V CA -0.159 62.101 62.300 -0.066 0.000 0.893 11 V CB 1.271 32.982 31.823 -0.186 0.000 0.982 11 V HN 0.725 nan 8.190 nan 0.000 0.452 12 I N 4.591 125.174 120.570 0.021 0.000 2.476 12 I HA 0.266 4.436 4.170 -0.000 0.000 0.281 12 I C 0.305 176.399 176.117 -0.038 0.000 1.040 12 I CA -0.411 60.877 61.300 -0.020 0.000 1.094 12 I CB 2.210 40.171 38.000 -0.064 0.000 1.219 12 I HN 0.666 nan 8.210 nan 0.000 0.450 13 T N 1.345 115.869 114.554 -0.050 0.000 2.907 13 T HA 0.436 4.786 4.350 -0.000 0.000 0.298 13 T C 1.169 175.826 174.700 -0.072 0.000 1.017 13 T CA 0.306 62.351 62.100 -0.092 0.000 1.118 13 T CB 1.471 70.289 68.868 -0.084 0.000 0.948 13 T HN 1.042 nan 8.240 nan 0.000 0.531 14 G N 1.675 110.427 108.800 -0.081 0.000 2.198 14 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.260 14 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.260 14 G C 0.855 175.728 174.900 -0.046 0.000 1.025 14 G CA 0.090 45.157 45.100 -0.056 0.000 0.769 14 G HN 1.464 nan 8.290 nan 0.000 0.507 15 G N -0.531 108.240 108.800 -0.049 0.000 2.956 15 G HA2 0.421 4.380 3.960 -0.000 0.000 0.207 15 G HA3 0.421 4.380 3.960 -0.000 0.000 0.207 15 G C 1.540 176.424 174.900 -0.027 0.000 1.162 15 G CA 1.540 46.615 45.100 -0.042 0.000 0.796 15 G HN 1.393 nan 8.290 nan 0.000 0.527 16 A N 0.041 122.848 122.820 -0.022 0.000 2.016 16 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 16 A C 1.179 178.757 177.584 -0.010 0.000 1.162 16 A CA 0.587 52.617 52.037 -0.012 0.000 0.662 16 A CB 0.071 19.063 19.000 -0.013 0.000 0.812 16 A HN 0.352 nan 8.150 nan 0.000 0.450 17 N N -3.467 115.226 118.700 -0.012 0.000 2.972 17 N HA 0.440 5.180 4.740 -0.000 0.000 0.262 17 N C 0.639 176.147 175.510 -0.003 0.000 1.478 17 N CA 0.189 53.236 53.050 -0.005 0.000 0.841 17 N CB 0.642 39.129 38.487 0.000 0.000 1.512 17 N HN 0.429 nan 8.380 nan 0.000 0.548 18 G N 0.936 109.738 108.800 0.005 0.000 2.652 18 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.318 18 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.318 18 G C 1.080 175.975 174.900 -0.008 0.000 1.295 18 G CA 0.860 45.965 45.100 0.008 0.000 0.999 18 G HN 0.568 nan 8.290 nan 0.000 0.548 19 I N 1.746 122.311 120.570 -0.008 0.000 2.208 19 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 19 I C 3.132 179.215 176.117 -0.056 0.000 1.097 19 I CA 1.829 63.112 61.300 -0.028 0.000 1.363 19 I CB -0.846 37.142 38.000 -0.021 0.000 1.051 19 I HN 0.631 nan 8.210 nan 0.000 0.413 20 G N 0.740 109.510 108.800 -0.049 0.000 2.459 20 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 20 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 20 G C 1.747 176.595 174.900 -0.087 0.000 1.183 20 G CA 1.041 46.097 45.100 -0.074 0.000 0.776 20 G HN 0.293 nan 8.290 nan 0.000 0.552 21 R N 0.570 121.037 120.500 -0.055 0.000 2.080 21 R HA -0.005 4.335 4.340 -0.000 0.000 0.236 21 R C 2.928 179.192 176.300 -0.061 0.000 1.137 21 R CA 1.740 57.812 56.100 -0.047 0.000 0.943 21 R CB -0.566 29.721 30.300 -0.023 0.000 0.846 21 R HN 0.270 nan 8.270 nan 0.000 0.431 22 A N 1.118 123.905 122.820 -0.055 0.000 1.903 22 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 22 A C 2.225 179.750 177.584 -0.098 0.000 1.191 22 A CA 1.882 53.887 52.037 -0.053 0.000 0.638 22 A CB -0.682 18.295 19.000 -0.038 0.000 0.823 22 A HN 0.440 nan 8.150 nan 0.000 0.451 23 I N -0.607 119.858 120.570 -0.175 0.000 2.202 23 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 23 I C 3.026 178.863 176.117 -0.467 0.000 1.091 23 I CA 1.013 62.088 61.300 -0.374 0.000 1.368 23 I CB -0.503 37.217 38.000 -0.467 0.000 1.058 23 I HN 0.385 nan 8.210 nan 0.000 0.410 24 A N 0.669 123.316 122.820 -0.289 0.000 1.917 24 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 24 A C 2.200 179.762 177.584 -0.037 0.000 1.182 24 A CA 1.933 53.875 52.037 -0.158 0.000 0.633 24 A CB -0.639 18.314 19.000 -0.078 0.000 0.819 24 A HN 0.478 nan 8.150 nan 0.000 0.448 25 E N -1.196 118.985 120.200 -0.030 0.000 2.072 25 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 25 E C 2.296 178.933 176.600 0.060 0.000 0.985 25 E CA 1.126 57.538 56.400 0.020 0.000 0.801 25 E CB -0.158 29.547 29.700 0.009 0.000 0.750 25 E HN 0.462 nan 8.360 nan 0.000 0.452 26 R N 0.774 121.306 120.500 0.052 0.000 2.096 26 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 26 R C 1.856 178.331 176.300 0.292 0.000 1.127 26 R CA 1.320 57.501 56.100 0.134 0.000 0.968 26 R CB -0.587 29.784 30.300 0.118 0.000 0.861 26 R HN 0.094 nan 8.270 nan 0.000 0.440 27 F N 0.276 120.233 119.950 0.011 0.000 2.186 27 F HA 0.110 4.637 4.527 -0.000 0.000 0.299 27 F C 2.314 178.113 175.800 -0.002 0.000 1.090 27 F CA 0.721 58.724 58.000 0.005 0.000 1.307 27 F CB -1.241 37.757 39.000 -0.004 0.000 1.019 27 F HN 0.205 nan 8.300 nan 0.000 0.489 28 A N -0.223 122.712 122.820 0.193 0.000 1.930 28 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 28 A C 2.437 180.064 177.584 0.072 0.000 1.175 28 A CA 1.652 53.749 52.037 0.099 0.000 0.627 28 A CB -1.150 17.895 19.000 0.075 0.000 0.815 28 A HN 0.153 nan 8.150 nan 0.000 0.443 29 V N 0.531 120.494 119.914 0.082 0.000 2.407 29 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 29 V C 2.195 178.317 176.094 0.047 0.000 1.055 29 V CA 1.961 64.297 62.300 0.059 0.000 1.049 29 V CB -0.654 31.208 31.823 0.065 0.000 0.662 29 V HN 0.520 nan 8.190 nan 0.000 0.455 30 E N -0.117 120.117 120.200 0.056 0.000 2.482 30 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 30 E C 1.805 178.394 176.600 -0.018 0.000 1.047 30 E CA 0.880 57.288 56.400 0.014 0.000 0.869 30 E CB 0.091 29.782 29.700 -0.013 0.000 0.836 30 E HN 0.696 nan 8.360 nan 0.000 0.520 31 G N 0.544 109.342 108.800 -0.003 0.000 2.163 31 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.213 31 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.213 31 G C 0.374 175.256 174.900 -0.031 0.000 0.991 31 G CA 0.088 45.177 45.100 -0.018 0.000 0.653 31 G HN 0.507 nan 8.290 nan 0.000 0.518 32 A N -0.212 122.592 122.820 -0.028 0.000 2.279 32 A HA 0.699 5.019 4.320 -0.000 0.000 0.303 32 A C -0.077 177.496 177.584 -0.018 0.000 1.108 32 A CA -0.304 51.706 52.037 -0.045 0.000 0.830 32 A CB 0.770 19.727 19.000 -0.072 0.000 1.106 32 A HN 0.167 nan 8.150 nan 0.000 0.493 33 D N 0.343 120.704 120.400 -0.066 0.000 2.253 33 D HA 0.496 5.136 4.640 -0.000 0.000 0.249 33 D C -0.356 175.839 176.300 -0.175 0.000 1.049 33 D CA 0.168 54.117 54.000 -0.085 0.000 0.929 33 D CB 1.311 42.053 40.800 -0.097 0.000 1.176 33 D HN 0.211 nan 8.370 nan 0.000 0.437 34 I N 0.431 120.921 120.570 -0.134 0.000 2.646 34 I HA 0.516 4.686 4.170 -0.000 0.000 0.299 34 I C -0.176 175.863 176.117 -0.130 0.000 1.036 34 I CA -1.084 60.148 61.300 -0.114 0.000 1.074 34 I CB 1.312 39.316 38.000 0.006 0.000 1.258 34 I HN 0.289 nan 8.210 nan 0.000 0.430 35 A N 7.097 129.861 122.820 -0.093 0.000 2.410 35 A HA 0.747 5.067 4.320 -0.000 0.000 0.289 35 A C -0.708 177.003 177.584 0.212 0.000 1.200 35 A CA -0.389 51.695 52.037 0.078 0.000 0.751 35 A CB 0.629 19.610 19.000 -0.031 0.000 1.161 35 A HN 0.599 nan 8.150 nan 0.000 0.459 36 I N 1.978 122.681 120.570 0.221 0.000 2.392 36 I HA 0.589 4.759 4.170 -0.000 0.000 0.295 36 I C 0.553 176.730 176.117 0.100 0.000 0.985 36 I CA -0.380 61.000 61.300 0.133 0.000 1.221 36 I CB 2.038 40.078 38.000 0.066 0.000 1.366 36 I HN 0.685 nan 8.210 nan 0.000 0.467 37 A N 5.446 128.176 122.820 -0.150 0.000 2.319 37 A HA 0.695 5.014 4.320 -0.000 0.000 0.310 37 A C -1.048 176.404 177.584 -0.219 0.000 1.152 37 A CA -0.351 51.431 52.037 -0.424 0.000 0.783 37 A CB 1.069 19.449 19.000 -1.033 0.000 1.184 37 A HN 0.724 nan 8.150 nan 0.000 0.474 38 D N 1.737 122.052 120.400 -0.141 0.000 2.648 38 D HA 0.244 4.884 4.640 -0.000 0.000 0.244 38 D C 0.588 176.851 176.300 -0.061 0.000 1.244 38 D CA -0.531 53.415 54.000 -0.089 0.000 0.772 38 D CB 1.545 42.312 40.800 -0.054 0.000 1.379 38 D HN 0.298 nan 8.370 nan 0.000 0.428 39 L N 0.633 121.824 121.223 -0.053 0.000 2.093 39 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 39 L C 1.263 178.119 176.870 -0.023 0.000 1.085 39 L CA 1.015 55.833 54.840 -0.038 0.000 0.755 39 L CB -0.232 41.803 42.059 -0.040 0.000 0.904 39 L HN 0.296 nan 8.230 nan 0.000 0.435 40 V N -4.484 115.417 119.914 -0.021 0.000 2.994 40 V HA 0.558 4.678 4.120 -0.000 0.000 0.318 40 V C -2.481 173.611 176.094 -0.003 0.000 1.085 40 V CA -2.481 59.812 62.300 -0.011 0.000 0.998 40 V CB 0.950 32.766 31.823 -0.013 0.000 1.063 40 V HN -0.148 nan 8.190 nan 0.000 0.447 41 P HA 0.347 nan 4.420 nan 0.000 0.269 41 P C -0.406 176.901 177.300 0.011 0.000 1.217 41 P CA 0.195 63.303 63.100 0.013 0.000 0.783 41 P CB 0.622 32.330 31.700 0.013 0.000 0.898 42 A N 3.251 126.082 122.820 0.019 0.000 3.201 42 A HA 0.374 4.693 4.320 -0.000 0.000 0.312 42 A C -1.671 175.925 177.584 0.021 0.000 1.011 42 A CA -1.021 51.027 52.037 0.018 0.000 0.987 42 A CB -0.413 18.600 19.000 0.022 0.000 1.060 42 A HN 0.333 nan 8.150 nan 0.000 0.505 43 P HA -0.215 nan 4.420 nan 0.000 0.213 43 P C 1.109 178.420 177.300 0.018 0.000 1.170 43 P CA 1.655 64.766 63.100 0.018 0.000 0.902 43 P CB 0.280 31.989 31.700 0.014 0.000 0.789 44 E N -0.379 119.830 120.200 0.014 0.000 2.085 44 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 44 E C 2.090 178.699 176.600 0.015 0.000 0.994 44 E CA 1.583 57.991 56.400 0.013 0.000 0.801 44 E CB -1.061 28.645 29.700 0.009 0.000 0.743 44 E HN 0.173 nan 8.360 nan 0.000 0.453 45 A N 1.275 124.105 122.820 0.015 0.000 1.835 45 A HA -0.271 4.049 4.320 -0.000 0.000 0.215 45 A C 2.084 179.684 177.584 0.027 0.000 1.199 45 A CA 1.702 53.749 52.037 0.017 0.000 0.615 45 A CB -0.658 18.350 19.000 0.015 0.000 0.838 45 A HN 0.189 nan 8.150 nan 0.000 0.444 46 E N -0.454 119.766 120.200 0.034 0.000 2.048 46 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 46 E C 2.373 178.995 176.600 0.036 0.000 1.021 46 E CA 1.289 57.714 56.400 0.042 0.000 0.825 46 E CB -0.385 29.342 29.700 0.045 0.000 0.756 46 E HN 0.595 nan 8.360 nan 0.000 0.454 47 A N 1.445 124.282 122.820 0.029 0.000 1.873 47 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 47 A C 2.428 180.027 177.584 0.025 0.000 1.193 47 A CA 2.371 54.423 52.037 0.025 0.000 0.629 47 A CB -0.912 18.100 19.000 0.020 0.000 0.826 47 A HN 0.353 nan 8.150 nan 0.000 0.447 48 A N -0.384 122.450 122.820 0.023 0.000 1.908 48 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 48 A C 2.130 179.731 177.584 0.028 0.000 1.181 48 A CA 1.682 53.733 52.037 0.023 0.000 0.627 48 A CB -0.630 18.381 19.000 0.019 0.000 0.818 48 A HN 0.542 nan 8.150 nan 0.000 0.445 49 I N -1.160 119.430 120.570 0.033 0.000 2.439 49 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 49 I C 2.715 178.857 176.117 0.042 0.000 1.139 49 I CA 0.955 62.280 61.300 0.041 0.000 1.438 49 I CB -0.321 37.707 38.000 0.048 0.000 1.085 49 I HN 0.286 nan 8.210 nan 0.000 0.427 50 R N 1.155 121.679 120.500 0.040 0.000 2.070 50 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 50 R C 1.887 178.205 176.300 0.031 0.000 1.137 50 R CA 1.915 58.038 56.100 0.037 0.000 0.945 50 R CB -0.692 29.628 30.300 0.033 0.000 0.845 50 R HN 0.485 nan 8.270 nan 0.000 0.430 51 N N 0.646 119.362 118.700 0.027 0.000 2.503 51 N HA -0.159 4.581 4.740 -0.000 0.000 0.189 51 N C 1.343 176.867 175.510 0.023 0.000 1.048 51 N CA 0.588 53.652 53.050 0.023 0.000 0.905 51 N CB -0.076 38.424 38.487 0.020 0.000 0.951 51 N HN 0.225 nan 8.380 nan 0.000 0.446 52 L N -0.754 120.486 121.223 0.027 0.000 2.529 52 L HA 0.167 4.506 4.340 -0.000 0.000 0.223 52 L C 1.305 178.191 176.870 0.026 0.000 1.113 52 L CA 0.087 54.944 54.840 0.027 0.000 0.861 52 L CB 0.163 42.241 42.059 0.033 0.000 1.012 52 L HN 0.229 nan 8.230 nan 0.000 0.461 53 G N 0.284 109.100 108.800 0.028 0.000 2.131 53 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.223 53 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.223 53 G C 0.083 175.003 174.900 0.033 0.000 0.990 53 G CA -0.421 44.695 45.100 0.027 0.000 0.671 53 G HN 0.111 nan 8.290 nan 0.000 0.521 54 R N -0.202 120.323 120.500 0.042 0.000 2.787 54 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 54 R C 0.646 176.993 176.300 0.079 0.000 0.993 54 R CA -0.858 55.274 56.100 0.054 0.000 0.993 54 R CB 0.799 31.129 30.300 0.049 0.000 1.155 54 R HN 0.327 nan 8.270 nan 0.000 0.486 55 R N 0.116 120.686 120.500 0.118 0.000 2.490 55 R HA 0.449 4.789 4.340 -0.000 0.000 0.278 55 R C -0.385 176.043 176.300 0.214 0.000 1.069 55 R CA -0.501 55.710 56.100 0.186 0.000 1.080 55 R CB 1.140 31.625 30.300 0.308 0.000 1.030 55 R HN 0.248 nan 8.270 nan 0.000 0.491 56 V N 4.279 124.327 119.914 0.223 0.000 2.851 56 V HA 0.455 4.575 4.120 -0.000 0.000 0.307 56 V C -1.873 174.369 176.094 0.247 0.000 1.129 56 V CA -0.910 61.516 62.300 0.211 0.000 0.932 56 V CB 2.055 33.949 31.823 0.118 0.000 1.024 56 V HN 0.528 nan 8.190 nan 0.000 0.426 57 L N 5.706 127.108 121.223 0.298 0.000 2.381 57 L HA 0.899 5.239 4.340 -0.000 0.000 0.274 57 L C -0.329 176.675 176.870 0.223 0.000 0.988 57 L CA 0.441 55.440 54.840 0.265 0.000 0.824 57 L CB 2.279 44.568 42.059 0.384 0.000 1.263 57 L HN 0.781 nan 8.230 nan 0.000 0.410 58 T N 4.190 118.850 114.554 0.175 0.000 2.841 58 T HA 0.784 5.134 4.350 -0.000 0.000 0.283 58 T C -1.154 173.647 174.700 0.168 0.000 1.000 58 T CA -0.452 61.743 62.100 0.158 0.000 0.977 58 T CB 1.714 70.640 68.868 0.097 0.000 0.979 58 T HN 0.369 nan 8.240 nan 0.000 0.446 59 V N 3.111 123.138 119.914 0.188 0.000 2.623 59 V HA 0.433 4.553 4.120 -0.000 0.000 0.304 59 V C -0.078 176.066 176.094 0.083 0.000 1.054 59 V CA -1.195 61.212 62.300 0.179 0.000 0.882 59 V CB 2.104 34.140 31.823 0.355 0.000 1.002 59 V HN 0.815 nan 8.190 nan 0.000 0.424 60 K N 3.578 124.014 120.400 0.061 0.000 2.363 60 K HA 0.414 4.734 4.320 -0.000 0.000 0.289 60 K C -0.736 175.874 176.600 0.015 0.000 1.063 60 K CA 0.069 56.370 56.287 0.022 0.000 0.967 60 K CB 0.262 32.775 32.500 0.022 0.000 0.987 60 K HN 0.806 nan 8.250 nan 0.000 0.473 61 C N 4.442 123.722 119.300 -0.033 0.000 2.782 61 C HA 0.314 4.774 4.460 -0.000 0.000 0.328 61 C C -1.300 173.645 174.990 -0.075 0.000 1.145 61 C CA -0.899 58.089 59.018 -0.049 0.000 1.358 61 C CB 1.450 29.127 27.740 -0.105 0.000 1.841 61 C HN 0.938 nan 8.230 nan 0.000 0.477 62 D N 3.529 123.901 120.400 -0.047 0.000 2.441 62 D HA 0.157 4.797 4.640 -0.000 0.000 0.221 62 D C 1.396 177.663 176.300 -0.054 0.000 1.156 62 D CA -0.068 53.903 54.000 -0.048 0.000 0.896 62 D CB 1.339 42.122 40.800 -0.028 0.000 1.028 62 D HN 0.714 nan 8.370 nan 0.000 0.509 63 V N 2.249 122.115 119.914 -0.081 0.000 3.284 63 V HA -0.134 3.986 4.120 -0.000 0.000 0.273 63 V C 1.491 177.561 176.094 -0.041 0.000 1.178 63 V CA 1.667 63.922 62.300 -0.075 0.000 1.177 63 V CB -1.104 30.661 31.823 -0.097 0.000 0.793 63 V HN 0.481 nan 8.190 nan 0.000 0.536 64 S N -1.586 114.094 115.700 -0.035 0.000 2.535 64 S HA 0.206 4.676 4.470 -0.000 0.000 0.214 64 S C 0.799 175.394 174.600 -0.007 0.000 0.980 64 S CA -0.353 57.833 58.200 -0.023 0.000 0.907 64 S CB -0.122 63.059 63.200 -0.031 0.000 0.790 64 S HN 0.615 nan 8.310 nan 0.000 0.510 65 Q N 1.692 121.489 119.800 -0.005 0.000 2.340 65 Q HA 0.409 4.749 4.340 -0.000 0.000 0.259 65 Q C -2.192 173.819 176.000 0.018 0.000 0.964 65 Q CA -2.437 53.370 55.803 0.007 0.000 0.900 65 Q CB 1.432 30.173 28.738 0.004 0.000 1.228 65 Q HN 0.098 nan 8.270 nan 0.000 0.449 66 P HA -0.227 nan 4.420 nan 0.000 0.216 66 P C 1.228 178.544 177.300 0.027 0.000 1.157 66 P CA 1.962 65.082 63.100 0.033 0.000 0.880 66 P CB 0.276 32.000 31.700 0.041 0.000 0.791 67 G N -0.356 108.459 108.800 0.025 0.000 2.491 67 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 67 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 67 G C 1.169 176.091 174.900 0.038 0.000 1.180 67 G CA 1.445 46.561 45.100 0.026 0.000 0.774 67 G HN 0.201 nan 8.290 nan 0.000 0.562 68 D N -0.061 120.362 120.400 0.039 0.000 2.104 68 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 68 D C 2.757 179.116 176.300 0.099 0.000 0.994 68 D CA 0.990 55.025 54.000 0.058 0.000 0.830 68 D CB -0.449 40.369 40.800 0.030 0.000 0.959 68 D HN 0.207 nan 8.370 nan 0.000 0.452 69 V N 0.665 120.622 119.914 0.072 0.000 2.343 69 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 69 V C 2.349 178.500 176.094 0.095 0.000 1.051 69 V CA 1.753 64.117 62.300 0.106 0.000 1.036 69 V CB -0.495 31.355 31.823 0.046 0.000 0.654 69 V HN 0.252 nan 8.190 nan 0.000 0.451 70 E N 0.314 120.534 120.200 0.033 0.000 2.077 70 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 70 E C 2.251 178.858 176.600 0.013 0.000 0.989 70 E CA 1.398 57.791 56.400 -0.012 0.000 0.800 70 E CB -0.189 29.504 29.700 -0.011 0.000 0.746 70 E HN 0.567 nan 8.360 nan 0.000 0.452 71 A N 0.755 123.610 122.820 0.059 0.000 1.877 71 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 71 A C 2.011 179.659 177.584 0.106 0.000 1.186 71 A CA 1.353 53.432 52.037 0.070 0.000 0.620 71 A CB -0.977 18.072 19.000 0.082 0.000 0.822 71 A HN 0.507 nan 8.150 nan 0.000 0.443 72 F N 1.359 121.331 119.950 0.037 0.000 2.126 72 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 72 F C 2.281 178.163 175.800 0.137 0.000 1.096 72 F CA 1.499 59.555 58.000 0.093 0.000 1.255 72 F CB -0.739 38.326 39.000 0.108 0.000 0.997 72 F HN 0.198 nan 8.300 nan 0.000 0.479 73 G N 0.197 109.003 108.800 0.010 0.000 2.446 73 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 73 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 73 G C 1.766 176.600 174.900 -0.109 0.000 1.168 73 G CA 1.053 46.020 45.100 -0.222 0.000 0.771 73 G HN 0.364 nan 8.290 nan 0.000 0.551 74 K N -0.167 120.186 120.400 -0.077 0.000 2.002 74 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 74 K C 2.596 179.175 176.600 -0.035 0.000 1.048 74 K CA 1.336 57.599 56.287 -0.040 0.000 0.930 74 K CB -0.281 32.203 32.500 -0.027 0.000 0.714 74 K HN 0.349 nan 8.250 nan 0.000 0.438 75 Q N 0.863 120.630 119.800 -0.054 0.000 2.197 75 Q HA -0.178 4.162 4.340 -0.000 0.000 0.207 75 Q C 1.873 177.828 176.000 -0.075 0.000 0.984 75 Q CA 1.295 57.062 55.803 -0.060 0.000 0.869 75 Q CB 0.130 28.842 28.738 -0.043 0.000 0.906 75 Q HN 0.130 nan 8.270 nan 0.000 0.426 76 V N 0.524 120.367 119.914 -0.119 0.000 2.379 76 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 76 V C 2.178 178.362 176.094 0.150 0.000 1.044 76 V CA 1.004 63.307 62.300 0.006 0.000 1.036 76 V CB -0.310 31.463 31.823 -0.082 0.000 0.664 76 V HN 0.409 nan 8.190 nan 0.000 0.453 77 I N -0.024 120.618 120.570 0.118 0.000 2.439 77 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 77 I C 2.488 178.638 176.117 0.055 0.000 1.139 77 I CA 1.267 62.636 61.300 0.115 0.000 1.438 77 I CB -1.220 36.835 38.000 0.092 0.000 1.085 77 I HN 0.267 nan 8.210 nan 0.000 0.427 78 S N 0.516 116.222 115.700 0.010 0.000 2.371 78 S HA -0.116 4.353 4.470 -0.000 0.000 0.224 78 S C 2.071 176.627 174.600 -0.074 0.000 1.029 78 S CA 1.716 59.901 58.200 -0.026 0.000 0.978 78 S CB -0.185 62.993 63.200 -0.035 0.000 0.833 78 S HN 0.458 nan 8.310 nan 0.000 0.466 79 T N 1.174 115.652 114.554 -0.126 0.000 2.737 79 T HA 0.023 4.373 4.350 -0.000 0.000 0.265 79 T C 1.090 175.491 174.700 -0.498 0.000 1.038 79 T CA 1.279 63.167 62.100 -0.353 0.000 1.144 79 T CB -0.274 68.296 68.868 -0.497 0.000 0.866 79 T HN 0.422 nan 8.240 nan 0.000 0.434 80 F N -0.330 119.605 119.950 -0.025 0.000 2.724 80 F HA 0.428 4.955 4.527 -0.000 0.000 0.306 80 F C 1.923 177.716 175.800 -0.012 0.000 1.100 80 F CA -0.033 57.954 58.000 -0.021 0.000 1.255 80 F CB 0.112 39.093 39.000 -0.031 0.000 1.072 80 F HN 0.272 nan 8.300 nan 0.000 0.589 81 G N 1.731 110.621 108.800 0.149 0.000 2.168 81 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 81 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 81 G C 0.239 175.206 174.900 0.111 0.000 0.977 81 G CA 0.441 45.600 45.100 0.099 0.000 0.659 81 G HN 0.630 nan 8.290 nan 0.000 0.533 82 R N -2.708 117.876 120.500 0.140 0.000 3.033 82 R HA 0.555 4.895 4.340 -0.000 0.000 0.284 82 R C -1.325 174.991 176.300 0.028 0.000 0.997 82 R CA -0.470 55.690 56.100 0.101 0.000 0.851 82 R CB 0.266 30.610 30.300 0.073 0.000 1.297 82 R HN 0.962 nan 8.270 nan 0.000 0.518 83 C N 1.993 121.291 119.300 -0.002 0.000 2.432 83 C HA 0.514 4.974 4.460 -0.000 0.000 0.334 83 C C -0.141 174.832 174.990 -0.030 0.000 1.155 83 C CA -0.406 58.514 59.018 -0.164 0.000 1.335 83 C CB 1.027 28.445 27.740 -0.536 0.000 1.964 83 C HN 0.933 nan 8.230 nan 0.000 0.444 84 D N 3.226 123.631 120.400 0.008 0.000 2.338 84 D HA 0.199 4.839 4.640 -0.000 0.000 0.208 84 D C 0.164 176.563 176.300 0.164 0.000 0.997 84 D CA 0.970 55.077 54.000 0.178 0.000 0.880 84 D CB 0.639 41.575 40.800 0.227 0.000 0.980 84 D HN 0.575 nan 8.370 nan 0.000 0.509 85 I N 1.444 122.046 120.570 0.052 0.000 2.499 85 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 85 I C -1.259 174.859 176.117 0.001 0.000 1.048 85 I CA -0.945 60.381 61.300 0.045 0.000 1.062 85 I CB 2.824 40.876 38.000 0.087 0.000 1.238 85 I HN -0.219 nan 8.210 nan 0.000 0.426 86 L N 8.263 129.496 121.223 0.017 0.000 2.325 86 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 86 L C -1.086 175.824 176.870 0.066 0.000 1.004 86 L CA -0.422 54.433 54.840 0.025 0.000 0.823 86 L CB 1.703 43.803 42.059 0.068 0.000 1.236 86 L HN 0.325 nan 8.230 nan 0.000 0.415 87 V N 5.386 125.336 119.914 0.060 0.000 2.326 87 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 87 V C -0.194 175.916 176.094 0.026 0.000 1.015 87 V CA -0.707 61.620 62.300 0.044 0.000 0.823 87 V CB 1.144 32.968 31.823 0.001 0.000 1.009 87 V HN 0.700 nan 8.190 nan 0.000 0.436 88 N N 3.969 122.694 118.700 0.040 0.000 2.555 88 N HA 0.095 4.835 4.740 -0.000 0.000 0.244 88 N C 0.754 176.263 175.510 -0.001 0.000 1.114 88 N CA 0.141 53.208 53.050 0.027 0.000 0.963 88 N CB 0.733 39.253 38.487 0.055 0.000 1.276 88 N HN 0.753 nan 8.380 nan 0.000 0.510 89 N N 1.065 119.754 118.700 -0.017 0.000 2.294 89 N HA 0.068 4.808 4.740 -0.000 0.000 0.186 89 N C 0.117 175.617 175.510 -0.016 0.000 1.107 89 N CA -0.262 52.775 53.050 -0.021 0.000 0.884 89 N CB 0.395 38.860 38.487 -0.037 0.000 1.030 89 N HN 0.390 nan 8.380 nan 0.000 0.482 90 A N -0.091 122.710 122.820 -0.030 0.000 2.511 90 A HA 0.554 4.874 4.320 -0.000 0.000 0.242 90 A C 0.558 178.127 177.584 -0.024 0.000 1.069 90 A CA 0.645 52.661 52.037 -0.035 0.000 0.763 90 A CB -0.342 18.624 19.000 -0.058 0.000 1.001 90 A HN 0.414 nan 8.150 nan 0.000 0.498 91 G N 0.580 109.375 108.800 -0.009 0.000 2.442 91 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 91 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 91 G C -0.902 173.997 174.900 -0.002 0.000 1.564 91 G CA -0.192 44.916 45.100 0.014 0.000 0.828 91 G HN 1.518 nan 8.290 nan 0.000 0.571 92 I N -1.160 119.387 120.570 -0.038 0.000 2.740 92 I HA 0.843 5.013 4.170 -0.000 0.000 0.303 92 I C -0.664 175.332 176.117 -0.201 0.000 1.044 92 I CA -1.577 59.581 61.300 -0.237 0.000 1.064 92 I CB 2.410 40.300 38.000 -0.184 0.000 1.249 92 I HN 0.646 nan 8.210 nan 0.000 0.433 93 Y N 1.863 122.015 120.300 -0.247 0.000 2.558 93 Y HA 0.569 5.119 4.550 -0.000 0.000 0.316 93 Y C -2.862 172.943 175.900 -0.158 0.000 0.967 93 Y CA -2.516 55.222 58.100 -0.602 0.000 1.126 93 Y CB -0.688 37.025 38.460 -1.246 0.000 1.155 93 Y HN 0.369 nan 8.280 nan 0.000 0.628 94 P HA 0.192 nan 4.420 nan 0.000 0.281 94 P C -0.215 177.320 177.300 0.393 0.000 1.252 94 P CA -0.060 63.143 63.100 0.172 0.000 0.778 94 P CB 2.243 33.998 31.700 0.091 0.000 0.895 95 L N 4.577 125.942 121.223 0.236 0.000 2.410 95 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 95 L C 0.469 177.417 176.870 0.129 0.000 1.144 95 L CA 0.062 54.957 54.840 0.091 0.000 0.863 95 L CB -0.078 41.911 42.059 -0.117 0.000 1.140 95 L HN 0.305 nan 8.230 nan 0.000 0.463 96 I N 5.164 125.864 120.570 0.218 0.000 2.529 96 I HA 0.287 4.456 4.170 -0.000 0.000 0.284 96 I C -2.400 173.801 176.117 0.139 0.000 1.088 96 I CA -1.964 59.397 61.300 0.101 0.000 1.062 96 I CB 2.035 39.987 38.000 -0.079 0.000 1.218 96 I HN 0.318 nan 8.210 nan 0.000 0.442 97 P HA -0.003 nan 4.420 nan 0.000 0.266 97 P C 0.543 177.937 177.300 0.158 0.000 1.195 97 P CA -0.026 63.144 63.100 0.117 0.000 0.768 97 P CB 0.535 32.273 31.700 0.063 0.000 0.838 98 F N 3.238 123.232 119.950 0.073 0.000 2.154 98 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 98 F C 1.793 177.613 175.800 0.035 0.000 1.087 98 F CA 2.013 60.055 58.000 0.071 0.000 1.274 98 F CB -0.556 38.485 39.000 0.067 0.000 1.009 98 F HN 0.309 nan 8.300 nan 0.000 0.485 99 D N -0.348 120.006 120.400 -0.077 0.000 2.264 99 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 99 D C 1.802 177.996 176.300 -0.177 0.000 0.966 99 D CA 1.063 54.956 54.000 -0.179 0.000 0.864 99 D CB -0.094 40.681 40.800 -0.042 0.000 0.933 99 D HN 0.292 nan 8.370 nan 0.000 0.499 100 E N -0.505 119.625 120.200 -0.116 0.000 2.452 100 E HA 0.047 4.397 4.350 -0.000 0.000 0.197 100 E C 0.241 176.778 176.600 -0.106 0.000 1.022 100 E CA -0.224 56.122 56.400 -0.090 0.000 0.890 100 E CB 0.104 29.778 29.700 -0.043 0.000 0.918 100 E HN 0.237 nan 8.360 nan 0.000 0.496 101 L N 3.030 124.169 121.223 -0.140 0.000 2.530 101 L HA 0.054 4.394 4.340 -0.000 0.000 0.273 101 L C 0.340 177.147 176.870 -0.105 0.000 1.141 101 L CA 0.266 55.045 54.840 -0.101 0.000 0.905 101 L CB 0.161 42.215 42.059 -0.009 0.000 1.202 101 L HN -0.058 nan 8.230 nan 0.000 0.473 102 T N 1.352 115.888 114.554 -0.031 0.000 2.902 102 T HA 0.203 4.553 4.350 -0.000 0.000 0.280 102 T C 0.941 175.712 174.700 0.119 0.000 0.992 102 T CA -0.438 61.672 62.100 0.016 0.000 1.015 102 T CB 0.592 69.472 68.868 0.019 0.000 1.044 102 T HN 0.437 nan 8.240 nan 0.000 0.520 103 F N 1.222 121.169 119.950 -0.003 0.000 2.216 103 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 103 F C 1.986 177.875 175.800 0.149 0.000 1.085 103 F CA 1.340 59.373 58.000 0.056 0.000 1.326 103 F CB -0.528 38.471 39.000 -0.000 0.000 1.027 103 F HN 0.674 nan 8.300 nan 0.000 0.497 104 E N 0.183 120.388 120.200 0.008 0.000 2.047 104 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 104 E C 2.213 178.783 176.600 -0.051 0.000 0.987 104 E CA 1.617 57.974 56.400 -0.072 0.000 0.799 104 E CB -0.423 29.278 29.700 0.001 0.000 0.752 104 E HN 0.541 nan 8.360 nan 0.000 0.449 105 Q N -0.489 119.318 119.800 0.012 0.000 2.084 105 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 105 Q C 1.985 178.049 176.000 0.107 0.000 0.978 105 Q CA 1.191 57.009 55.803 0.024 0.000 0.844 105 Q CB -0.367 28.363 28.738 -0.014 0.000 0.898 105 Q HN 0.474 nan 8.270 nan 0.000 0.426 106 W N 2.154 123.430 121.300 -0.040 0.000 2.355 106 W HA -0.216 4.444 4.660 0.000 0.000 0.309 106 W C 1.705 178.262 176.519 0.064 0.000 1.206 106 W CA 1.495 58.889 57.345 0.082 0.000 1.284 106 W CB -0.054 29.468 29.460 0.104 0.000 1.145 106 W HN 0.010 nan 8.180 nan 0.000 0.502 107 K N 1.165 121.536 120.400 -0.048 0.000 2.097 107 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 107 K C 2.016 178.562 176.600 -0.090 0.000 1.050 107 K CA 1.768 57.927 56.287 -0.212 0.000 0.938 107 K CB -0.505 31.725 32.500 -0.450 0.000 0.718 107 K HN -0.146 nan 8.250 nan 0.000 0.442 108 K N -0.211 120.152 120.400 -0.061 0.000 2.097 108 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 108 K C 1.660 178.247 176.600 -0.022 0.000 1.049 108 K CA 1.960 58.226 56.287 -0.036 0.000 0.933 108 K CB -0.635 31.849 32.500 -0.027 0.000 0.717 108 K HN 0.179 nan 8.250 nan 0.000 0.442 109 T N 0.087 114.640 114.554 -0.002 0.000 2.867 109 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 109 T C 1.474 176.071 174.700 -0.172 0.000 1.057 109 T CA 1.179 63.256 62.100 -0.039 0.000 1.136 109 T CB -0.316 68.580 68.868 0.046 0.000 0.874 109 T HN 0.092 nan 8.240 nan 0.000 0.466 110 F N 1.539 121.328 119.950 -0.268 0.000 2.206 110 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 110 F C 2.428 178.108 175.800 -0.200 0.000 1.090 110 F CA 0.792 58.619 58.000 -0.288 0.000 1.323 110 F CB -0.246 38.532 39.000 -0.370 0.000 1.028 110 F HN 0.190 nan 8.300 nan 0.000 0.492 111 E N 0.176 120.385 120.200 0.015 0.000 2.110 111 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 111 E C 2.210 178.781 176.600 -0.048 0.000 0.988 111 E CA 1.514 57.902 56.400 -0.020 0.000 0.804 111 E CB -0.187 29.497 29.700 -0.026 0.000 0.745 111 E HN 0.440 nan 8.360 nan 0.000 0.458 112 I N 1.058 121.589 120.570 -0.065 0.000 2.339 112 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 112 I C 1.723 177.781 176.117 -0.099 0.000 1.096 112 I CA 0.575 61.831 61.300 -0.074 0.000 1.408 112 I CB -0.122 37.837 38.000 -0.067 0.000 1.092 112 I HN 0.009 nan 8.210 nan 0.000 0.423 113 N N 0.257 118.870 118.700 -0.144 0.000 2.300 113 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 113 N C 1.655 177.030 175.510 -0.226 0.000 1.016 113 N CA 1.047 53.986 53.050 -0.185 0.000 0.876 113 N CB 0.035 38.369 38.487 -0.255 0.000 0.979 113 N HN 0.168 nan 8.380 nan 0.000 0.432 114 V N 0.443 120.213 119.914 -0.240 0.000 2.806 114 V HA 0.041 4.161 4.120 -0.000 0.000 0.239 114 V C 1.363 177.334 176.094 -0.206 0.000 1.113 114 V CA 0.692 62.844 62.300 -0.245 0.000 1.137 114 V CB -0.208 31.488 31.823 -0.212 0.000 0.865 114 V HN 0.007 nan 8.190 nan 0.000 0.482 115 D N 1.509 121.843 120.400 -0.110 0.000 2.123 115 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 115 D C 2.408 178.702 176.300 -0.011 0.000 0.992 115 D CA 1.988 55.958 54.000 -0.050 0.000 0.833 115 D CB -0.347 40.442 40.800 -0.019 0.000 0.954 115 D HN 0.550 nan 8.370 nan 0.000 0.455 116 S N 0.294 115.966 115.700 -0.046 0.000 2.365 116 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 116 S C 2.330 176.913 174.600 -0.028 0.000 1.039 116 S CA 1.599 59.780 58.200 -0.032 0.000 1.033 116 S CB -1.291 61.877 63.200 -0.053 0.000 0.887 116 S HN 0.308 nan 8.310 nan 0.000 0.447 117 G N 0.611 109.353 108.800 -0.096 0.000 2.442 117 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 117 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 117 G C 1.171 176.036 174.900 -0.059 0.000 1.141 117 G CA 0.883 45.929 45.100 -0.090 0.000 0.763 117 G HN 0.523 nan 8.290 nan 0.000 0.554 118 F N 1.142 120.897 119.950 -0.326 0.000 2.074 118 F HA 0.097 4.624 4.527 -0.000 0.000 0.293 118 F C 2.506 178.313 175.800 0.012 0.000 1.116 118 F CA 1.103 59.019 58.000 -0.140 0.000 1.212 118 F CB -0.388 38.494 39.000 -0.197 0.000 0.998 118 F HN 0.033 nan 8.300 nan 0.000 0.471 119 L N -0.262 120.956 121.223 -0.008 0.000 2.043 119 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 119 L C 2.607 179.405 176.870 -0.120 0.000 1.075 119 L CA 1.316 56.105 54.840 -0.086 0.000 0.752 119 L CB -0.724 41.360 42.059 0.041 0.000 0.891 119 L HN 0.263 nan 8.230 nan 0.000 0.432 120 M N -0.757 118.835 119.600 -0.013 0.000 2.132 120 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 120 M C 2.588 178.939 176.300 0.087 0.000 1.065 120 M CA 1.873 57.229 55.300 0.093 0.000 1.122 120 M CB -1.082 31.641 32.600 0.205 0.000 1.365 120 M HN 0.326 nan 8.290 nan 0.000 0.411 121 A N 0.292 123.142 122.820 0.050 0.000 1.902 121 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 121 A C 2.181 179.709 177.584 -0.093 0.000 1.181 121 A CA 1.393 53.461 52.037 0.052 0.000 0.623 121 A CB -0.431 18.657 19.000 0.148 0.000 0.818 121 A HN 0.305 nan 8.150 nan 0.000 0.443 122 K N -0.054 120.177 120.400 -0.282 0.000 2.147 122 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 122 K C 2.105 178.566 176.600 -0.232 0.000 1.049 122 K CA 1.297 57.401 56.287 -0.306 0.000 0.936 122 K CB -0.611 31.618 32.500 -0.451 0.000 0.722 122 K HN 0.487 nan 8.250 nan 0.000 0.446 123 A N -0.256 122.384 122.820 -0.301 0.000 1.970 123 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 123 A C 1.555 178.796 177.584 -0.572 0.000 1.170 123 A CA 0.868 52.606 52.037 -0.498 0.000 0.645 123 A CB -0.207 18.345 19.000 -0.748 0.000 0.816 123 A HN 0.184 nan 8.150 nan 0.000 0.447 124 F N -1.750 118.200 119.950 -0.001 0.000 2.717 124 F HA 0.166 4.693 4.527 -0.000 0.000 0.297 124 F C 1.993 177.792 175.800 -0.002 0.000 1.113 124 F CA -0.127 57.879 58.000 0.009 0.000 1.319 124 F CB -0.090 38.930 39.000 0.032 0.000 1.097 124 F HN -0.032 nan 8.300 nan 0.000 0.595 125 V N 1.561 121.542 119.914 0.111 0.000 2.407 125 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 125 V C -0.382 175.736 176.094 0.039 0.000 1.055 125 V CA 1.942 64.274 62.300 0.054 0.000 1.049 125 V CB -1.443 30.381 31.823 0.001 0.000 0.662 125 V HN 0.145 nan 8.190 nan 0.000 0.455 126 P HA -0.156 nan 4.420 nan 0.000 0.215 126 P C 1.721 179.047 177.300 0.043 0.000 1.157 126 P CA 1.971 65.081 63.100 0.017 0.000 0.874 126 P CB -0.307 31.390 31.700 -0.005 0.000 0.790 127 G N -0.976 107.869 108.800 0.076 0.000 2.402 127 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 127 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 127 G C 1.469 176.424 174.900 0.093 0.000 1.162 127 G CA 0.856 46.012 45.100 0.093 0.000 0.777 127 G HN 0.196 nan 8.290 nan 0.000 0.539 128 M N 0.174 119.833 119.600 0.099 0.000 2.108 128 M HA -0.055 4.425 4.480 -0.000 0.000 0.261 128 M C 2.555 178.895 176.300 0.067 0.000 1.066 128 M CA 1.472 56.825 55.300 0.089 0.000 1.107 128 M CB -0.245 32.387 32.600 0.053 0.000 1.356 128 M HN 0.129 nan 8.290 nan 0.000 0.406 129 K N -0.427 119.998 120.400 0.043 0.000 2.097 129 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 129 K C 2.157 178.782 176.600 0.041 0.000 1.050 129 K CA 0.862 57.166 56.287 0.030 0.000 0.938 129 K CB -0.116 32.393 32.500 0.015 0.000 0.718 129 K HN 0.230 nan 8.250 nan 0.000 0.442 130 R N 0.938 121.465 120.500 0.045 0.000 2.081 130 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 130 R C 1.490 177.822 176.300 0.054 0.000 1.131 130 R CA 1.390 57.516 56.100 0.043 0.000 0.960 130 R CB -0.716 29.609 30.300 0.041 0.000 0.856 130 R HN 0.412 nan 8.270 nan 0.000 0.436 131 N N -0.433 118.312 118.700 0.074 0.000 2.467 131 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 131 N C 0.743 176.326 175.510 0.122 0.000 1.106 131 N CA 0.380 53.484 53.050 0.090 0.000 0.892 131 N CB 0.327 38.880 38.487 0.109 0.000 0.969 131 N HN 0.324 nan 8.380 nan 0.000 0.454 132 G N 0.532 109.397 108.800 0.109 0.000 2.168 132 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 132 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 132 G C -0.611 174.406 174.900 0.196 0.000 0.997 132 G CA 0.329 45.498 45.100 0.114 0.000 0.708 132 G HN 0.468 nan 8.290 nan 0.000 0.520 133 W N -0.851 120.443 121.300 -0.011 0.000 3.425 133 W HA 0.553 5.213 4.660 -0.000 0.000 0.318 133 W C 0.043 176.548 176.519 -0.023 0.000 1.201 133 W CA 0.243 57.576 57.345 -0.020 0.000 1.212 133 W CB 1.488 30.932 29.460 -0.025 0.000 1.355 133 W HN 0.775 nan 8.180 nan 0.000 0.515 134 G N 3.641 112.074 108.800 -0.611 0.000 2.601 134 G HA2 0.713 4.673 3.960 -0.000 0.000 0.291 134 G HA3 0.713 4.673 3.960 -0.000 0.000 0.291 134 G C -2.075 172.349 174.900 -0.793 0.000 1.456 134 G CA -1.083 43.727 45.100 -0.484 0.000 0.804 134 G HN 0.239 nan 8.290 nan 0.000 0.499 135 R N 0.260 120.491 120.500 -0.448 0.000 2.512 135 R HA 0.417 4.757 4.340 -0.000 0.000 0.291 135 R C -1.324 174.894 176.300 -0.136 0.000 1.097 135 R CA -0.551 55.346 56.100 -0.339 0.000 0.940 135 R CB 1.694 31.813 30.300 -0.302 0.000 1.198 135 R HN 0.521 nan 8.270 nan 0.000 0.429 136 I N 4.776 125.278 120.570 -0.113 0.000 2.418 136 I HA 0.490 4.660 4.170 -0.000 0.000 0.287 136 I C -0.089 176.017 176.117 -0.018 0.000 1.008 136 I CA -0.720 60.558 61.300 -0.036 0.000 1.104 136 I CB 1.879 39.858 38.000 -0.034 0.000 1.264 136 I HN 0.381 nan 8.210 nan 0.000 0.438 137 I N 6.323 126.911 120.570 0.029 0.000 2.418 137 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 137 I C -0.630 175.516 176.117 0.049 0.000 1.008 137 I CA -0.606 60.717 61.300 0.039 0.000 1.104 137 I CB 1.509 39.552 38.000 0.071 0.000 1.264 137 I HN 0.501 nan 8.210 nan 0.000 0.438 138 N N 6.856 125.583 118.700 0.045 0.000 2.362 138 N HA 0.430 5.170 4.740 -0.000 0.000 0.298 138 N C -0.998 174.519 175.510 0.012 0.000 1.048 138 N CA -0.638 52.441 53.050 0.047 0.000 0.858 138 N CB 2.621 41.160 38.487 0.087 0.000 1.218 138 N HN 0.328 nan 8.380 nan 0.000 0.488 139 L N 1.526 122.746 121.223 -0.006 0.000 2.276 139 L HA 0.320 4.660 4.340 -0.000 0.000 0.286 139 L C 1.194 178.026 176.870 -0.063 0.000 1.061 139 L CA 0.334 55.161 54.840 -0.021 0.000 0.807 139 L CB 0.940 42.990 42.059 -0.015 0.000 1.177 139 L HN 0.612 nan 8.230 nan 0.000 0.429 140 T N 2.037 116.545 114.554 -0.078 0.000 2.619 140 T HA 0.561 4.911 4.350 -0.000 0.000 0.244 140 T C -0.590 174.032 174.700 -0.130 0.000 0.893 140 T CA -0.311 61.691 62.100 -0.163 0.000 1.093 140 T CB 1.743 70.481 68.868 -0.216 0.000 1.567 140 T HN 0.542 nan 8.240 nan 0.000 0.549 141 S N -0.784 114.818 115.700 -0.163 0.000 2.533 141 S HA 0.418 4.888 4.470 -0.000 0.000 0.271 141 S C 0.938 175.560 174.600 0.037 0.000 1.143 141 S CA 0.200 58.358 58.200 -0.069 0.000 0.891 141 S CB 1.194 64.318 63.200 -0.126 0.000 1.105 141 S HN 0.957 nan 8.310 nan 0.000 0.468 142 T N 0.299 114.943 114.554 0.150 0.000 3.007 142 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 142 T C 1.942 176.800 174.700 0.264 0.000 1.107 142 T CA 1.802 64.094 62.100 0.319 0.000 1.118 142 T CB -1.208 67.793 68.868 0.222 0.000 0.889 142 T HN 0.873 nan 8.240 nan 0.000 0.506 143 T N -0.990 113.641 114.554 0.129 0.000 2.946 143 T HA -0.205 4.145 4.350 -0.000 0.000 0.271 143 T C 1.614 176.340 174.700 0.044 0.000 1.104 143 T CA 0.933 63.098 62.100 0.108 0.000 1.114 143 T CB -0.987 67.948 68.868 0.112 0.000 0.867 143 T HN 0.476 nan 8.240 nan 0.000 0.513 144 Y N 0.689 120.855 120.300 -0.224 0.000 2.256 144 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 144 Y C 1.560 177.203 175.900 -0.428 0.000 1.155 144 Y CA 0.641 58.456 58.100 -0.476 0.000 1.203 144 Y CB -0.402 37.517 38.460 -0.903 0.000 0.980 144 Y HN 0.328 nan 8.280 nan 0.000 0.530 145 W N 0.308 121.528 121.300 -0.132 0.000 3.127 145 W HA 0.320 4.980 4.660 -0.000 0.000 0.344 145 W C -0.638 175.829 176.519 -0.087 0.000 1.151 145 W CA -0.197 57.036 57.345 -0.187 0.000 1.765 145 W CB -0.085 29.314 29.460 -0.103 0.000 1.085 145 W HN -0.091 nan 8.180 nan 0.000 0.596 146 L N 1.065 122.365 121.223 0.129 0.000 2.322 146 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 146 L C 0.587 177.499 176.870 0.070 0.000 1.012 146 L CA -0.907 53.997 54.840 0.106 0.000 0.815 146 L CB 1.402 43.535 42.059 0.123 0.000 1.295 146 L HN -0.483 nan 8.230 nan 0.000 0.438 147 K N 3.692 124.130 120.400 0.063 0.000 2.273 147 K HA 0.500 4.820 4.320 -0.000 0.000 0.287 147 K C -1.355 175.285 176.600 0.066 0.000 1.089 147 K CA -0.047 56.271 56.287 0.052 0.000 0.909 147 K CB 0.477 32.999 32.500 0.037 0.000 1.123 147 K HN 0.607 nan 8.250 nan 0.000 0.473 148 I N 2.641 123.261 120.570 0.084 0.000 2.722 148 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 148 I C -0.556 175.610 176.117 0.082 0.000 1.267 148 I CA -0.509 60.845 61.300 0.089 0.000 1.036 148 I CB 1.851 39.942 38.000 0.152 0.000 1.281 148 I HN 0.581 nan 8.210 nan 0.000 0.423 149 E N 5.079 125.293 120.200 0.024 0.000 2.351 149 E HA 0.523 4.873 4.350 -0.000 0.000 0.255 149 E C 0.577 177.156 176.600 -0.036 0.000 1.188 149 E CA 0.207 56.619 56.400 0.020 0.000 0.940 149 E CB 0.828 30.535 29.700 0.012 0.000 1.094 149 E HN 0.863 nan 8.360 nan 0.000 0.474 150 A N 0.789 123.639 122.820 0.050 0.000 2.832 150 A HA -0.248 4.072 4.320 -0.000 0.000 0.280 150 A C -0.053 177.644 177.584 0.189 0.000 1.464 150 A CA 1.422 53.510 52.037 0.086 0.000 0.804 150 A CB -2.405 16.576 19.000 -0.032 0.000 1.020 150 A HN 0.689 nan 8.150 nan 0.000 0.563 151 Y N -1.726 118.714 120.300 0.233 0.000 2.721 151 Y HA 0.080 4.630 4.550 -0.000 0.000 0.251 151 Y C 1.929 177.922 175.900 0.156 0.000 1.136 151 Y CA 0.210 58.403 58.100 0.155 0.000 1.142 151 Y CB 0.663 39.211 38.460 0.146 0.000 1.212 151 Y HN 0.422 nan 8.280 nan 0.000 0.565 152 T N -0.270 114.575 114.554 0.485 0.000 2.720 152 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 152 T C 1.871 176.899 174.700 0.546 0.000 1.037 152 T CA 2.162 64.533 62.100 0.453 0.000 1.144 152 T CB -0.268 68.883 68.868 0.471 0.000 0.864 152 T HN 0.602 nan 8.240 nan 0.000 0.444 153 H N -0.245 119.133 119.070 0.514 0.000 2.299 153 H HA -0.070 4.486 4.556 -0.000 0.000 0.302 153 H C 2.298 177.659 175.328 0.055 0.000 1.078 153 H CA 1.547 57.819 56.048 0.373 0.000 1.323 153 H CB -1.340 28.652 29.762 0.384 0.000 1.381 153 H HN 0.418 nan 8.280 nan 0.000 0.498 154 Y N 1.984 121.841 120.300 -0.740 0.000 2.070 154 Y HA -0.141 4.409 4.550 -0.000 0.000 0.280 154 Y C 2.859 178.508 175.900 -0.418 0.000 1.148 154 Y CA 1.588 59.316 58.100 -0.620 0.000 1.125 154 Y CB -0.730 37.232 38.460 -0.830 0.000 0.975 154 Y HN 0.089 nan 8.280 nan 0.000 0.492 155 I N -0.646 119.696 120.570 -0.380 0.000 2.335 155 I HA -0.361 3.809 4.170 -0.000 0.000 0.251 155 I C 2.380 178.330 176.117 -0.279 0.000 1.129 155 I CA 1.595 62.684 61.300 -0.351 0.000 1.402 155 I CB -0.554 37.401 38.000 -0.076 0.000 1.069 155 I HN 0.185 nan 8.210 nan 0.000 0.424 156 S N 0.238 115.831 115.700 -0.178 0.000 2.382 156 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 156 S C 2.138 176.503 174.600 -0.391 0.000 1.027 156 S CA 2.015 60.143 58.200 -0.119 0.000 0.991 156 S CB -0.452 62.813 63.200 0.107 0.000 0.823 156 S HN 0.661 nan 8.310 nan 0.000 0.469 157 T N 0.352 114.468 114.554 -0.731 0.000 2.857 157 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 157 T C 1.677 176.012 174.700 -0.608 0.000 1.048 157 T CA 0.659 62.223 62.100 -0.893 0.000 1.139 157 T CB -0.177 68.101 68.868 -0.982 0.000 0.874 157 T HN 0.090 nan 8.240 nan 0.000 0.455 158 K N 1.722 121.732 120.400 -0.651 0.000 2.147 158 K HA 0.203 4.523 4.320 -0.000 0.000 0.205 158 K C 2.612 178.866 176.600 -0.577 0.000 1.049 158 K CA 1.301 57.222 56.287 -0.610 0.000 0.936 158 K CB -0.851 31.205 32.500 -0.740 0.000 0.722 158 K HN 0.551 nan 8.250 nan 0.000 0.446 159 A N 1.196 123.690 122.820 -0.543 0.000 1.929 159 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 159 A C 2.371 179.734 177.584 -0.369 0.000 1.176 159 A CA 1.553 53.219 52.037 -0.618 0.000 0.628 159 A CB -0.394 18.449 19.000 -0.261 0.000 0.816 159 A HN 0.259 nan 8.150 nan 0.000 0.444 160 A N 0.517 123.182 122.820 -0.258 0.000 1.933 160 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 160 A C 1.845 179.363 177.584 -0.111 0.000 1.175 160 A CA 1.630 53.587 52.037 -0.132 0.000 0.628 160 A CB -0.860 18.077 19.000 -0.106 0.000 0.814 160 A HN 0.717 nan 8.150 nan 0.000 0.444 161 N N -0.233 118.347 118.700 -0.200 0.000 2.104 161 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 161 N C 1.590 177.067 175.510 -0.056 0.000 1.024 161 N CA 1.516 54.499 53.050 -0.112 0.000 0.853 161 N CB -0.302 38.068 38.487 -0.195 0.000 1.008 161 N HN 0.521 nan 8.380 nan 0.000 0.424 162 I N 0.447 120.896 120.570 -0.202 0.000 2.286 162 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 162 I C 2.577 178.646 176.117 -0.081 0.000 1.104 162 I CA 0.882 62.071 61.300 -0.184 0.000 1.397 162 I CB -0.583 37.185 38.000 -0.388 0.000 1.072 162 I HN 0.203 nan 8.210 nan 0.000 0.417 163 G N 0.628 109.389 108.800 -0.065 0.000 2.418 163 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 163 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 163 G C 1.669 176.608 174.900 0.065 0.000 1.158 163 G CA 0.409 45.511 45.100 0.003 0.000 0.771 163 G HN 0.358 nan 8.290 nan 0.000 0.545 164 F N 1.753 121.670 119.950 -0.055 0.000 2.134 164 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 164 F C 2.880 178.667 175.800 -0.022 0.000 1.097 164 F CA 1.942 59.929 58.000 -0.020 0.000 1.264 164 F CB -0.148 38.844 39.000 -0.014 0.000 1.001 164 F HN 0.103 nan 8.300 nan 0.000 0.479 165 T N 0.792 115.323 114.554 -0.039 0.000 2.708 165 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 165 T C 1.950 176.563 174.700 -0.146 0.000 1.037 165 T CA 1.777 63.801 62.100 -0.127 0.000 1.146 165 T CB -0.259 68.586 68.868 -0.039 0.000 0.865 165 T HN 0.286 nan 8.240 nan 0.000 0.435 166 R N 0.883 121.332 120.500 -0.085 0.000 2.075 166 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 166 R C 2.807 179.053 176.300 -0.089 0.000 1.126 166 R CA 1.256 57.315 56.100 -0.068 0.000 0.963 166 R CB -0.414 29.870 30.300 -0.026 0.000 0.858 166 R HN 0.343 nan 8.270 nan 0.000 0.435 167 A N 1.167 123.931 122.820 -0.093 0.000 1.897 167 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 167 A C 2.063 179.562 177.584 -0.143 0.000 1.181 167 A CA 0.811 52.797 52.037 -0.084 0.000 0.620 167 A CB -0.380 18.601 19.000 -0.033 0.000 0.821 167 A HN 0.199 nan 8.150 nan 0.000 0.443 168 L N -0.182 120.876 121.223 -0.275 0.000 2.141 168 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 168 L C 2.620 179.356 176.870 -0.223 0.000 1.094 168 L CA 1.805 56.452 54.840 -0.321 0.000 0.763 168 L CB -0.676 40.997 42.059 -0.644 0.000 0.908 168 L HN 0.353 nan 8.230 nan 0.000 0.437 169 A N -1.502 121.196 122.820 -0.202 0.000 1.908 169 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 169 A C 2.399 179.906 177.584 -0.128 0.000 1.181 169 A CA 2.064 54.005 52.037 -0.159 0.000 0.627 169 A CB -0.893 18.024 19.000 -0.138 0.000 0.818 169 A HN 0.509 nan 8.150 nan 0.000 0.445 170 S N -0.031 115.605 115.700 -0.107 0.000 2.383 170 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 170 S C 1.513 176.070 174.600 -0.072 0.000 1.026 170 S CA 1.273 59.425 58.200 -0.081 0.000 0.981 170 S CB -0.343 62.821 63.200 -0.060 0.000 0.818 170 S HN 0.585 nan 8.310 nan 0.000 0.472 171 D N 1.186 121.539 120.400 -0.077 0.000 2.224 171 D HA 0.049 4.689 4.640 -0.000 0.000 0.205 171 D C 1.379 177.641 176.300 -0.063 0.000 0.965 171 D CA 0.788 54.752 54.000 -0.059 0.000 0.852 171 D CB -0.002 40.767 40.800 -0.052 0.000 0.947 171 D HN 0.362 nan 8.370 nan 0.000 0.494 172 L N -0.838 120.332 121.223 -0.087 0.000 2.766 172 L HA 0.309 4.649 4.340 -0.000 0.000 0.242 172 L C 2.234 179.048 176.870 -0.093 0.000 1.136 172 L CA 0.036 54.824 54.840 -0.087 0.000 0.933 172 L CB 0.201 42.197 42.059 -0.105 0.000 1.241 172 L HN -0.092 nan 8.230 nan 0.000 0.522 173 G N 1.208 109.949 108.800 -0.097 0.000 2.507 173 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 173 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 173 G C 1.512 176.367 174.900 -0.074 0.000 1.119 173 G CA 0.669 45.708 45.100 -0.102 0.000 0.751 173 G HN 0.348 nan 8.290 nan 0.000 0.574 174 K N 0.217 120.586 120.400 -0.052 0.000 2.458 174 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 174 K C 0.392 176.979 176.600 -0.023 0.000 1.024 174 K CA 0.315 56.584 56.287 -0.029 0.000 1.108 174 K CB 0.424 32.912 32.500 -0.019 0.000 0.846 174 K HN 0.148 nan 8.250 nan 0.000 0.518 175 D N 0.141 120.517 120.400 -0.039 0.000 2.440 175 D HA 0.081 4.721 4.640 -0.000 0.000 0.216 175 D C 0.813 177.089 176.300 -0.040 0.000 1.150 175 D CA 0.136 54.119 54.000 -0.029 0.000 0.832 175 D CB 0.965 41.745 40.800 -0.033 0.000 0.992 175 D HN 0.278 nan 8.370 nan 0.000 0.502 176 G N 1.391 110.154 108.800 -0.061 0.000 2.160 176 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 176 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 176 G C 0.186 174.930 174.900 -0.260 0.000 1.008 176 G CA -0.094 44.948 45.100 -0.096 0.000 0.724 176 G HN 0.376 nan 8.290 nan 0.000 0.514 177 I N 1.360 121.789 120.570 -0.235 0.000 2.433 177 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 177 I C 0.659 176.610 176.117 -0.276 0.000 1.001 177 I CA -0.459 60.656 61.300 -0.308 0.000 1.119 177 I CB 2.112 39.990 38.000 -0.204 0.000 1.289 177 I HN 0.235 nan 8.210 nan 0.000 0.438 178 T N 2.913 117.271 114.554 -0.327 0.000 2.895 178 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 178 T C -0.558 174.018 174.700 -0.206 0.000 1.014 178 T CA -0.716 61.235 62.100 -0.248 0.000 1.037 178 T CB 1.866 70.585 68.868 -0.247 0.000 1.006 178 T HN 0.228 nan 8.240 nan 0.000 0.468 179 V N 3.769 123.581 119.914 -0.169 0.000 2.409 179 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 179 V C -0.591 175.439 176.094 -0.107 0.000 1.017 179 V CA -0.876 61.337 62.300 -0.145 0.000 0.841 179 V CB 0.997 32.709 31.823 -0.184 0.000 1.003 179 V HN 0.937 nan 8.190 nan 0.000 0.426 180 N N 2.183 120.841 118.700 -0.070 0.000 2.629 180 N HA 0.896 5.636 4.740 -0.000 0.000 0.279 180 N C -0.722 174.789 175.510 0.001 0.000 1.344 180 N CA -0.428 52.604 53.050 -0.030 0.000 0.789 180 N CB 2.770 41.243 38.487 -0.022 0.000 1.508 180 N HN 0.761 nan 8.380 nan 0.000 0.516 181 A N 0.372 123.207 122.820 0.025 0.000 2.515 181 A HA 0.806 5.126 4.320 -0.000 0.000 0.296 181 A C -1.140 176.478 177.584 0.057 0.000 1.094 181 A CA -0.523 51.533 52.037 0.031 0.000 0.718 181 A CB 1.177 20.183 19.000 0.009 0.000 1.307 181 A HN 0.549 nan 8.150 nan 0.000 0.408 182 I N 0.777 121.376 120.570 0.048 0.000 2.498 182 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 182 I C 0.139 176.286 176.117 0.050 0.000 1.032 182 I CA -0.596 60.742 61.300 0.063 0.000 1.073 182 I CB 2.237 40.272 38.000 0.058 0.000 1.251 182 I HN 0.728 nan 8.210 nan 0.000 0.426 183 A N 8.539 131.407 122.820 0.079 0.000 2.431 183 A HA 0.698 5.018 4.320 -0.000 0.000 0.318 183 A C -2.640 174.991 177.584 0.078 0.000 1.330 183 A CA -1.480 50.610 52.037 0.089 0.000 0.804 183 A CB 0.261 19.386 19.000 0.208 0.000 1.135 183 A HN 0.339 nan 8.150 nan 0.000 0.483 184 P HA 0.275 nan 4.420 nan 0.000 0.279 184 P C 0.596 177.915 177.300 0.032 0.000 1.276 184 P CA -0.123 62.995 63.100 0.029 0.000 0.801 184 P CB 1.545 33.248 31.700 0.004 0.000 1.127 185 S N -0.231 115.482 115.700 0.023 0.000 2.389 185 S HA 0.232 4.702 4.470 -0.000 0.000 0.230 185 S C 0.284 174.882 174.600 -0.004 0.000 1.197 185 S CA -0.657 57.559 58.200 0.026 0.000 1.092 185 S CB -0.545 62.670 63.200 0.025 0.000 1.050 185 S HN 0.458 nan 8.310 nan 0.000 0.466 186 L N 3.146 124.367 121.223 -0.003 0.000 2.358 186 L HA 0.449 4.789 4.340 -0.000 0.000 0.274 186 L C -1.068 175.785 176.870 -0.029 0.000 1.136 186 L CA -0.490 54.335 54.840 -0.026 0.000 0.970 186 L CB 0.258 42.316 42.059 -0.002 0.000 1.314 186 L HN 0.353 nan 8.230 nan 0.000 0.427 187 V N 4.487 124.372 119.914 -0.049 0.000 3.003 187 V HA 0.210 4.329 4.120 -0.000 0.000 0.305 187 V C 0.649 176.729 176.094 -0.023 0.000 1.078 187 V CA -0.501 61.781 62.300 -0.031 0.000 1.083 187 V CB 1.466 33.269 31.823 -0.034 0.000 1.039 187 V HN 0.692 nan 8.190 nan 0.000 0.481 188 R N 2.251 122.747 120.500 -0.007 0.000 2.280 188 R HA 0.400 4.740 4.340 -0.000 0.000 0.326 188 R C -0.031 176.275 176.300 0.009 0.000 1.080 188 R CA -0.172 55.930 56.100 0.003 0.000 1.002 188 R CB 0.486 30.789 30.300 0.006 0.000 1.136 188 R HN 1.028 nan 8.270 nan 0.000 0.509 189 T N -0.294 114.272 114.554 0.020 0.000 2.870 189 T HA 0.453 4.803 4.350 -0.000 0.000 0.277 189 T C 1.156 175.876 174.700 0.032 0.000 1.000 189 T CA -0.345 61.772 62.100 0.028 0.000 0.982 189 T CB 1.597 70.493 68.868 0.047 0.000 1.249 189 T HN 0.386 nan 8.240 nan 0.000 0.589 190 A N 0.013 122.850 122.820 0.029 0.000 2.209 190 A HA 0.176 4.496 4.320 -0.000 0.000 0.212 190 A C 2.038 179.640 177.584 0.030 0.000 1.158 190 A CA 1.435 53.487 52.037 0.024 0.000 0.742 190 A CB -1.177 17.832 19.000 0.016 0.000 0.790 190 A HN 1.086 nan 8.150 nan 0.000 0.472 191 T N -5.754 108.830 114.554 0.050 0.000 2.969 191 T HA 0.157 4.507 4.350 -0.000 0.000 0.258 191 T C 0.948 175.711 174.700 0.105 0.000 0.962 191 T CA 0.721 62.855 62.100 0.057 0.000 0.903 191 T CB -0.467 68.423 68.868 0.036 0.000 1.177 191 T HN 0.139 nan 8.240 nan 0.000 0.511 209 Q N -0.794 119.011 119.800 0.008 0.000 2.301 209 Q HA 0.714 5.054 4.340 -0.000 0.000 0.267 209 Q C 0.884 176.885 176.000 0.001 0.000 1.035 209 Q CA 0.227 56.033 55.803 0.006 0.000 0.856 209 Q CB 2.072 30.814 28.738 0.007 0.000 1.337 209 Q HN 0.173 nan 8.270 nan 0.000 0.450 210 A N 2.384 125.203 122.820 -0.003 0.000 1.929 210 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 210 A C 0.800 178.381 177.584 -0.004 0.000 1.176 210 A CA 0.881 52.914 52.037 -0.005 0.000 0.628 210 A CB 0.029 19.023 19.000 -0.010 0.000 0.816 210 A HN 0.663 nan 8.150 nan 0.000 0.444 211 I N 2.108 122.676 120.570 -0.003 0.000 2.307 211 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 211 I C -2.348 173.770 176.117 0.000 0.000 1.054 211 I CA -2.165 59.133 61.300 -0.002 0.000 1.218 211 I CB 1.453 39.452 38.000 -0.003 0.000 1.398 211 I HN 0.095 nan 8.210 nan 0.000 0.475 212 P HA 0.123 nan 4.420 nan 0.000 0.267 212 P C -0.457 176.845 177.300 0.003 0.000 1.328 212 P CA 0.114 63.216 63.100 0.002 0.000 0.990 212 P CB 0.530 32.231 31.700 0.002 0.000 1.168 213 R N 3.171 123.673 120.500 0.004 0.000 3.681 213 R HA 0.191 4.531 4.340 -0.000 0.000 0.252 213 R C -1.239 175.064 176.300 0.005 0.000 1.000 213 R CA -0.693 55.409 56.100 0.004 0.000 1.056 213 R CB 0.675 30.977 30.300 0.003 0.000 1.243 213 R HN 0.254 nan 8.270 nan 0.000 0.549 214 L N 3.222 124.448 121.223 0.005 0.000 2.439 214 L HA 0.262 4.602 4.340 -0.000 0.000 0.269 214 L C 0.769 177.642 176.870 0.004 0.000 1.179 214 L CA -0.001 54.843 54.840 0.005 0.000 0.828 214 L CB 0.897 42.959 42.059 0.005 0.000 1.106 214 L HN 0.570 nan 8.230 nan 0.000 0.467 215 Q N 2.383 122.185 119.800 0.003 0.000 2.293 215 Q HA 0.515 4.855 4.340 -0.000 0.000 0.251 215 Q C -0.973 175.028 176.000 0.001 0.000 0.930 215 Q CA -0.685 55.120 55.803 0.003 0.000 0.893 215 Q CB 1.630 30.370 28.738 0.002 0.000 1.215 215 Q HN 0.516 nan 8.270 nan 0.000 0.425 216 V N 0.900 120.815 119.914 0.002 0.000 2.914 216 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 216 V C -2.421 173.673 176.094 0.000 0.000 1.084 216 V CA -2.102 60.199 62.300 0.002 0.000 0.963 216 V CB 1.463 33.288 31.823 0.004 0.000 1.025 216 V HN 0.723 nan 8.190 nan 0.000 0.432 217 P HA -0.175 nan 4.420 nan 0.000 0.218 217 P C 1.849 179.147 177.300 -0.004 0.000 1.154 217 P CA 1.693 64.789 63.100 -0.006 0.000 0.872 217 P CB 0.106 31.801 31.700 -0.008 0.000 0.790 218 L N -0.747 120.477 121.223 0.001 0.000 2.129 218 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 218 L C 1.787 178.664 176.870 0.013 0.000 1.087 218 L CA 1.592 56.437 54.840 0.007 0.000 0.757 218 L CB -0.903 41.162 42.059 0.010 0.000 0.896 218 L HN 0.062 nan 8.230 nan 0.000 0.434 219 D N -0.271 120.135 120.400 0.011 0.000 2.178 219 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 219 D C 2.115 178.427 176.300 0.021 0.000 0.980 219 D CA 0.926 54.935 54.000 0.014 0.000 0.842 219 D CB 0.155 40.961 40.800 0.010 0.000 0.948 219 D HN 0.221 nan 8.370 nan 0.000 0.472 220 L N 0.784 122.018 121.223 0.018 0.000 2.270 220 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 220 L C 2.635 179.529 176.870 0.040 0.000 1.104 220 L CA 1.038 55.894 54.840 0.026 0.000 0.804 220 L CB -1.793 40.272 42.059 0.010 0.000 0.937 220 L HN 0.120 nan 8.230 nan 0.000 0.450 221 T N -2.468 112.105 114.554 0.031 0.000 2.737 221 T HA -0.156 4.193 4.350 -0.000 0.000 0.269 221 T C 2.019 176.790 174.700 0.119 0.000 1.040 221 T CA 1.336 63.468 62.100 0.053 0.000 1.142 221 T CB -0.878 68.014 68.868 0.040 0.000 0.861 221 T HN 0.312 nan 8.240 nan 0.000 0.456 222 G N 1.288 110.146 108.800 0.096 0.000 2.418 222 G HA2 0.075 4.035 3.960 -0.000 0.000 0.217 222 G HA3 0.075 4.035 3.960 -0.000 0.000 0.217 222 G C 1.938 176.936 174.900 0.163 0.000 1.158 222 G CA 0.855 46.021 45.100 0.111 0.000 0.771 222 G HN 0.765 nan 8.290 nan 0.000 0.545 223 A N 1.085 123.994 122.820 0.149 0.000 1.930 223 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 223 A C 2.805 180.550 177.584 0.269 0.000 1.175 223 A CA 2.123 54.288 52.037 0.213 0.000 0.627 223 A CB -0.735 18.356 19.000 0.150 0.000 0.815 223 A HN 0.736 nan 8.150 nan 0.000 0.443 224 A N 0.014 122.968 122.820 0.223 0.000 1.877 224 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 224 A C 2.521 180.351 177.584 0.410 0.000 1.186 224 A CA 2.177 54.382 52.037 0.280 0.000 0.620 224 A CB -1.087 18.024 19.000 0.185 0.000 0.822 224 A HN 1.066 nan 8.150 nan 0.000 0.443 225 A N -1.167 121.913 122.820 0.434 0.000 1.933 225 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 225 A C 2.032 179.719 177.584 0.171 0.000 1.175 225 A CA 1.656 53.860 52.037 0.279 0.000 0.628 225 A CB -0.707 18.445 19.000 0.254 0.000 0.814 225 A HN 0.757 nan 8.150 nan 0.000 0.444 226 F N 0.820 120.823 119.950 0.088 0.000 2.051 226 F HA -0.145 4.382 4.527 -0.000 0.000 0.296 226 F C 1.863 177.697 175.800 0.057 0.000 1.122 226 F CA 1.774 59.810 58.000 0.060 0.000 1.201 226 F CB -0.597 38.437 39.000 0.057 0.000 0.978 226 F HN 0.133 nan 8.300 nan 0.000 0.472 227 L N 0.270 121.393 121.223 -0.167 0.000 2.079 227 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 227 L C 2.610 179.361 176.870 -0.198 0.000 1.081 227 L CA 1.276 55.943 54.840 -0.288 0.000 0.752 227 L CB -1.196 40.838 42.059 -0.043 0.000 0.896 227 L HN 0.323 nan 8.230 nan 0.000 0.433 228 A N -0.672 122.099 122.820 -0.082 0.000 2.235 228 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 228 A C 1.380 178.966 177.584 0.003 0.000 1.172 228 A CA 0.674 52.668 52.037 -0.071 0.000 0.786 228 A CB -0.340 18.557 19.000 -0.172 0.000 0.804 228 A HN 0.476 nan 8.150 nan 0.000 0.479 229 S N -1.105 114.567 115.700 -0.048 0.000 2.738 229 S HA 0.303 4.773 4.470 -0.000 0.000 0.284 229 S C 0.270 174.908 174.600 0.062 0.000 1.146 229 S CA -0.235 57.980 58.200 0.025 0.000 0.997 229 S CB 0.724 63.924 63.200 0.001 0.000 1.081 229 S HN 0.201 nan 8.310 nan 0.000 0.553 230 D N 0.497 120.954 120.400 0.096 0.000 2.264 230 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 230 D C 0.689 177.019 176.300 0.050 0.000 0.966 230 D CA 0.919 54.986 54.000 0.112 0.000 0.864 230 D CB -0.432 40.417 40.800 0.083 0.000 0.933 230 D HN 0.560 nan 8.370 nan 0.000 0.499 231 D N 0.073 120.488 120.400 0.026 0.000 2.378 231 D HA -0.026 4.614 4.640 -0.000 0.000 0.222 231 D C 1.054 177.329 176.300 -0.042 0.000 0.980 231 D CA 0.459 54.501 54.000 0.069 0.000 0.907 231 D CB 0.084 41.024 40.800 0.233 0.000 0.899 231 D HN 0.151 nan 8.370 nan 0.000 0.527 232 A N -0.177 122.500 122.820 -0.239 0.000 2.610 232 A HA 0.187 4.507 4.320 -0.000 0.000 0.291 232 A C 1.678 179.182 177.584 -0.133 0.000 1.116 232 A CA 0.047 51.889 52.037 -0.324 0.000 0.963 232 A CB -0.008 18.504 19.000 -0.812 0.000 1.220 232 A HN 0.068 nan 8.150 nan 0.000 0.530 233 S N -1.218 114.471 115.700 -0.020 0.000 2.469 233 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 233 S C 1.027 175.680 174.600 0.089 0.000 0.998 233 S CA 1.096 59.305 58.200 0.016 0.000 0.957 233 S CB -0.479 62.777 63.200 0.094 0.000 0.764 233 S HN 0.447 nan 8.310 nan 0.000 0.514 234 F N 1.546 121.461 119.950 -0.058 0.000 2.664 234 F HA 0.536 5.063 4.527 -0.000 0.000 0.303 234 F C 0.014 175.790 175.800 -0.039 0.000 1.092 234 F CA -1.446 56.531 58.000 -0.038 0.000 1.305 234 F CB 0.240 39.233 39.000 -0.011 0.000 1.054 234 F HN 0.071 nan 8.300 nan 0.000 0.565 235 I N 0.612 121.155 120.570 -0.046 0.000 2.328 235 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 235 I C -0.012 176.027 176.117 -0.131 0.000 1.012 235 I CA -0.200 61.052 61.300 -0.081 0.000 1.195 235 I CB 1.410 39.392 38.000 -0.029 0.000 1.350 235 I HN -0.154 nan 8.210 nan 0.000 0.464 236 T N 3.302 117.766 114.554 -0.149 0.000 2.894 236 T HA 0.553 4.903 4.350 -0.000 0.000 0.309 236 T C 0.468 175.103 174.700 -0.108 0.000 1.208 236 T CA 0.362 62.378 62.100 -0.141 0.000 1.016 236 T CB 1.587 70.348 68.868 -0.178 0.000 1.192 236 T HN 0.913 nan 8.240 nan 0.000 0.491 237 G N 2.416 111.162 108.800 -0.091 0.000 2.162 237 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 237 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 237 G C 0.001 174.892 174.900 -0.016 0.000 0.976 237 G CA 0.344 45.405 45.100 -0.064 0.000 0.655 237 G HN 0.735 nan 8.290 nan 0.000 0.533 238 Q N 0.002 119.802 119.800 0.000 0.000 2.193 238 Q HA 0.686 5.026 4.340 -0.000 0.000 0.246 238 Q C -0.206 175.846 176.000 0.088 0.000 0.959 238 Q CA -0.065 55.772 55.803 0.057 0.000 0.904 238 Q CB 1.442 30.216 28.738 0.059 0.000 1.238 238 Q HN 0.183 nan 8.270 nan 0.000 0.469 239 T N 1.800 116.453 114.554 0.165 0.000 2.847 239 T HA 0.377 4.727 4.350 -0.000 0.000 0.291 239 T C -0.859 173.982 174.700 0.235 0.000 0.998 239 T CA -0.490 61.720 62.100 0.183 0.000 0.967 239 T CB 0.577 69.579 68.868 0.223 0.000 0.954 239 T HN 0.228 nan 8.240 nan 0.000 0.441 240 L N 4.171 125.498 121.223 0.173 0.000 2.265 240 L HA 0.753 5.093 4.340 -0.000 0.000 0.289 240 L C 0.078 177.033 176.870 0.140 0.000 1.033 240 L CA -0.594 54.347 54.840 0.169 0.000 0.814 240 L CB 0.407 42.553 42.059 0.145 0.000 1.203 240 L HN 0.723 nan 8.230 nan 0.000 0.423 241 A N 5.333 128.238 122.820 0.142 0.000 2.302 241 A HA 0.572 4.892 4.320 -0.000 0.000 0.295 241 A C -0.501 177.117 177.584 0.057 0.000 1.235 241 A CA -0.389 51.694 52.037 0.077 0.000 0.876 241 A CB 0.215 19.218 19.000 0.005 0.000 1.133 241 A HN 0.519 nan 8.150 nan 0.000 0.533 242 V N 4.575 124.521 119.914 0.054 0.000 2.250 242 V HA 0.265 4.385 4.120 -0.000 0.000 0.268 242 V C -0.381 175.731 176.094 0.030 0.000 1.043 242 V CA -0.054 62.268 62.300 0.037 0.000 0.814 242 V CB 0.589 32.436 31.823 0.041 0.000 1.072 242 V HN 1.013 nan 8.190 nan 0.000 0.451 243 D N 1.862 122.276 120.400 0.023 0.000 2.594 243 D HA 0.198 4.838 4.640 -0.000 0.000 0.256 243 D C 1.133 177.441 176.300 0.013 0.000 1.393 243 D CA 0.344 54.357 54.000 0.022 0.000 0.797 243 D CB 0.556 41.376 40.800 0.033 0.000 1.110 243 D HN 0.641 nan 8.370 nan 0.000 0.495 244 G N 0.290 109.094 108.800 0.007 0.000 2.160 244 G HA2 0.053 4.013 3.960 -0.000 0.000 0.244 244 G HA3 0.053 4.013 3.960 -0.000 0.000 0.244 244 G C 1.105 176.004 174.900 -0.002 0.000 1.022 244 G CA 0.366 45.467 45.100 0.002 0.000 0.741 244 G HN 1.398 nan 8.290 nan 0.000 0.508 245 G N -1.366 107.431 108.800 -0.006 0.000 2.182 245 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 245 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 245 G C 0.850 175.743 174.900 -0.012 0.000 1.042 245 G CA 1.441 46.532 45.100 -0.014 0.000 0.775 245 G HN 1.479 nan 8.290 nan 0.000 0.501 246 M N -0.812 118.785 119.600 -0.004 0.000 2.240 246 M HA 0.330 4.810 4.480 -0.000 0.000 0.257 246 M C 1.220 177.515 176.300 -0.009 0.000 1.107 246 M CA 1.001 56.302 55.300 0.002 0.000 1.169 246 M CB 0.322 32.934 32.600 0.020 0.000 1.307 246 M HN 0.054 nan 8.290 nan 0.000 0.447 247 V N 2.217 122.121 119.914 -0.018 0.000 2.649 247 V HA 0.221 4.341 4.120 -0.000 0.000 0.292 247 V C -0.619 175.404 176.094 -0.119 0.000 1.055 247 V CA -0.191 62.068 62.300 -0.069 0.000 1.023 247 V CB 1.143 32.917 31.823 -0.082 0.000 0.992 247 V HN 0.419 nan 8.190 nan 0.000 0.480 248 R N 2.880 123.284 120.500 -0.160 0.000 2.532 248 R HA 0.644 4.984 4.340 -0.000 0.000 0.297 248 R C -0.700 175.472 176.300 -0.214 0.000 0.984 248 R CA -0.684 55.323 56.100 -0.154 0.000 0.884 248 R CB 1.609 31.847 30.300 -0.104 0.000 1.182 248 R HN 1.071 nan 8.270 nan 0.000 0.442 249 H N 0.000 118.835 119.070 -0.391 0.000 2.539 249 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 249 H CA 0.000 55.817 56.048 -0.385 0.000 1.023 249 H CB 0.000 29.287 29.762 -0.792 0.000 1.292 249 H HN 0.000 nan 8.280 nan 0.000 0.496