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 3d1q_1_A DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGRTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.699 174.700 -0.002 0.000 1.109 34 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 34 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 35 V N 3.955 123.869 119.914 0.000 0.000 2.567 35 V HA 0.655 4.769 4.120 -0.009 0.000 0.289 35 V C 1.380 177.483 176.094 0.016 0.000 1.049 35 V CA 0.553 62.859 62.300 0.010 0.000 0.969 35 V CB 1.226 33.059 31.823 0.017 0.000 0.995 35 V HN 0.905 nan 8.190 nan 0.000 0.471 36 T N 3.161 117.727 114.554 0.021 0.000 2.770 36 T HA 0.082 4.427 4.350 -0.009 0.000 0.263 36 T C 0.370 175.094 174.700 0.041 0.000 1.039 36 T CA 1.321 63.436 62.100 0.025 0.000 1.142 36 T CB -0.175 68.706 68.868 0.023 0.000 0.868 36 T HN 0.825 nan 8.240 nan 0.000 0.435 37 E N 1.532 121.770 120.200 0.064 0.000 2.241 37 E HA 0.349 4.694 4.350 -0.009 0.000 0.263 37 E C -2.622 174.058 176.600 0.133 0.000 0.882 37 E CA -2.169 54.291 56.400 0.100 0.000 0.769 37 E CB 2.017 31.802 29.700 0.142 0.000 1.185 37 E HN 0.224 nan 8.360 nan 0.000 0.415 38 P HA 0.187 nan 4.420 nan 0.000 0.276 38 P C 0.136 177.469 177.300 0.055 0.000 1.244 38 P CA -0.543 62.596 63.100 0.066 0.000 0.801 38 P CB 0.830 32.533 31.700 0.004 0.000 1.006 39 V N 0.994 120.905 119.914 -0.005 0.000 2.720 39 V HA 0.218 4.333 4.120 -0.009 0.000 0.307 39 V C 1.838 177.791 176.094 -0.235 0.000 1.071 39 V CA 1.918 64.070 62.300 -0.247 0.000 1.199 39 V CB -0.495 31.229 31.823 -0.165 0.000 0.900 39 V HN 1.130 nan 8.190 nan 0.000 0.494 40 G N 3.858 112.443 108.800 -0.359 0.000 2.213 40 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.236 40 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.236 40 G C 0.581 175.536 174.900 0.093 0.000 0.991 40 G CA 0.250 45.316 45.100 -0.058 0.000 0.629 40 G HN 0.815 nan 8.290 nan 0.000 0.517 41 S N 0.228 115.948 115.700 0.033 0.000 2.843 41 S HA 0.396 4.861 4.470 -0.009 0.000 0.249 41 S C 1.219 175.961 174.600 0.236 0.000 1.047 41 S CA -0.266 58.009 58.200 0.126 0.000 1.042 41 S CB 0.060 63.318 63.200 0.097 0.000 0.936 41 S HN 0.351 nan 8.310 nan 0.000 0.531 42 Y N 2.112 122.504 120.300 0.153 0.000 2.151 42 Y HA -0.180 4.364 4.550 -0.010 0.000 0.284 42 Y C 2.607 178.636 175.900 0.216 0.000 1.166 42 Y CA 0.435 58.628 58.100 0.155 0.000 1.163 42 Y CB -1.192 37.333 38.460 0.108 0.000 0.974 42 Y HN 0.456 nan 8.280 nan 0.000 0.511 43 A N 0.202 123.271 122.820 0.415 0.000 2.076 43 A HA -0.224 4.091 4.320 -0.009 0.000 0.220 43 A C 2.315 179.880 177.584 -0.033 0.000 1.160 43 A CA 1.381 53.471 52.037 0.090 0.000 0.653 43 A CB -0.658 18.191 19.000 -0.252 0.000 0.801 43 A HN 0.438 nan 8.150 nan 0.000 0.455 44 R N -0.676 119.847 120.500 0.038 0.000 2.241 44 R HA -0.055 4.279 4.340 -0.009 0.000 0.224 44 R C 2.083 178.404 176.300 0.036 0.000 1.101 44 R CA 0.889 56.996 56.100 0.012 0.000 0.995 44 R CB -0.316 30.008 30.300 0.039 0.000 0.870 44 R HN 0.525 nan 8.270 nan 0.000 0.463 45 A N 0.855 123.721 122.820 0.078 0.000 2.123 45 A HA -0.013 4.301 4.320 -0.009 0.000 0.214 45 A C 0.460 178.101 177.584 0.096 0.000 1.152 45 A CA 0.363 52.448 52.037 0.080 0.000 0.728 45 A CB 0.133 19.182 19.000 0.081 0.000 0.814 45 A HN 0.109 nan 8.150 nan 0.000 0.464 46 E N 0.582 120.836 120.200 0.091 0.000 2.373 46 E HA 0.192 4.536 4.350 -0.009 0.000 0.263 46 E C -0.500 176.200 176.600 0.165 0.000 1.073 46 E CA -0.276 56.220 56.400 0.160 0.000 0.894 46 E CB 0.570 30.328 29.700 0.097 0.000 1.008 46 E HN 0.292 nan 8.360 nan 0.000 0.420 47 R N 2.630 123.304 120.500 0.291 0.000 2.196 47 R HA 0.143 4.478 4.340 -0.009 0.000 0.340 47 R C -1.727 174.769 176.300 0.327 0.000 1.043 47 R CA -1.646 54.590 56.100 0.225 0.000 0.883 47 R CB 0.474 30.865 30.300 0.150 0.000 1.078 47 R HN 0.244 nan 8.270 nan 0.000 0.462 48 P HA -0.257 nan 4.420 nan 0.000 0.216 48 P C 1.210 178.645 177.300 0.225 0.000 1.153 48 P CA 1.193 64.429 63.100 0.227 0.000 0.858 48 P CB 0.193 31.953 31.700 0.100 0.000 0.789 49 Q N -0.656 119.218 119.800 0.123 0.000 2.364 49 Q HA -0.170 4.164 4.340 -0.009 0.000 0.209 49 Q C 0.394 176.381 176.000 -0.021 0.000 0.977 49 Q CA 1.479 57.315 55.803 0.056 0.000 0.885 49 Q CB -0.956 27.799 28.738 0.027 0.000 0.941 49 Q HN 0.282 nan 8.270 nan 0.000 0.464 50 D N -0.313 120.031 120.400 -0.092 0.000 2.339 50 D HA 0.105 4.740 4.640 -0.009 0.000 0.217 50 D C -0.290 175.528 176.300 -0.804 0.000 1.050 50 D CA 0.203 53.921 54.000 -0.470 0.000 0.856 50 D CB 0.049 40.443 40.800 -0.675 0.000 0.922 50 D HN 0.283 nan 8.370 nan 0.000 0.518 51 F N 0.763 120.721 119.950 0.013 0.000 2.810 51 F HA 0.234 4.756 4.527 -0.008 0.000 0.353 51 F C 0.532 176.322 175.800 -0.018 0.000 1.227 51 F CA -0.758 57.236 58.000 -0.011 0.000 1.210 51 F CB 0.164 39.200 39.000 0.061 0.000 1.039 51 F HN -0.340 nan 8.300 nan 0.000 0.509 52 E N 1.034 121.293 120.200 0.098 0.000 2.398 52 E HA 0.267 4.612 4.350 -0.009 0.000 0.263 52 E C 0.878 177.483 176.600 0.009 0.000 1.046 52 E CA -0.178 56.272 56.400 0.084 0.000 0.908 52 E CB 0.811 30.566 29.700 0.093 0.000 0.963 52 E HN 0.375 nan 8.360 nan 0.000 0.431 53 G N 1.344 110.073 108.800 -0.118 0.000 2.484 53 G HA2 0.131 4.086 3.960 -0.009 0.000 0.235 53 G HA3 0.131 4.086 3.960 -0.009 0.000 0.235 53 G C -0.022 174.450 174.900 -0.714 0.000 1.282 53 G CA -0.105 44.545 45.100 -0.751 0.000 0.857 53 G HN 0.635 nan 8.290 nan 0.000 0.571 54 F N -0.258 119.005 119.950 -1.145 0.000 2.975 54 F HA 0.552 5.073 4.527 -0.010 0.000 0.366 54 F C -0.346 174.994 175.800 -0.767 0.000 1.071 54 F CA -0.607 56.975 58.000 -0.697 0.000 1.102 54 F CB 0.129 38.964 39.000 -0.276 0.000 1.176 54 F HN 0.600 nan 8.300 nan 0.000 0.545 55 V N -0.014 119.037 119.914 -1.438 0.000 3.147 55 V HA 0.389 4.503 4.120 -0.009 0.000 0.299 55 V C -1.931 173.856 176.094 -0.512 0.000 1.302 55 V CA -1.172 60.760 62.300 -0.614 0.000 1.015 55 V CB 1.900 33.602 31.823 -0.201 0.000 1.086 55 V HN 0.272 nan 8.190 nan 0.000 0.437 56 W N 5.371 126.707 121.300 0.061 0.000 2.507 56 W HA 0.506 5.160 4.660 -0.010 0.000 0.334 56 W C 0.785 177.241 176.519 -0.105 0.000 1.165 56 W CA -0.153 57.253 57.345 0.102 0.000 1.460 56 W CB 0.518 30.062 29.460 0.140 0.000 1.404 56 W HN 0.519 nan 8.180 nan 0.000 0.435 57 R N 3.726 124.288 120.500 0.104 0.000 2.390 57 R HA 0.261 4.596 4.340 -0.009 0.000 0.291 57 R C -0.427 175.869 176.300 -0.007 0.000 1.070 57 R CA -0.891 55.176 56.100 -0.054 0.000 1.014 57 R CB 0.661 30.867 30.300 -0.157 0.000 1.007 57 R HN 0.483 nan 8.270 nan 0.000 0.466 58 L N 4.835 126.018 121.223 -0.067 0.000 2.369 58 L HA 0.106 4.441 4.340 -0.009 0.000 0.279 58 L C 0.149 176.983 176.870 -0.059 0.000 1.108 58 L CA 0.510 55.317 54.840 -0.055 0.000 0.852 58 L CB 0.964 42.987 42.059 -0.061 0.000 1.169 58 L HN 0.721 nan 8.230 nan 0.000 0.452 59 D N 3.042 123.407 120.400 -0.059 0.000 2.289 59 D HA 0.027 4.662 4.640 -0.009 0.000 0.207 59 D C 0.115 176.385 176.300 -0.050 0.000 0.966 59 D CA 0.822 54.780 54.000 -0.070 0.000 0.868 59 D CB 0.169 40.900 40.800 -0.114 0.000 0.943 59 D HN 0.533 nan 8.370 nan 0.000 0.514 60 N N 0.461 119.143 118.700 -0.029 0.000 2.521 60 N HA -0.039 4.696 4.740 -0.009 0.000 0.269 60 N C -0.907 174.612 175.510 0.015 0.000 1.079 60 N CA -0.218 52.835 53.050 0.005 0.000 0.980 60 N CB 1.925 40.431 38.487 0.032 0.000 1.667 60 N HN -0.266 nan 8.380 nan 0.000 0.498 61 D N 1.608 122.018 120.400 0.017 0.000 2.363 61 D HA 0.137 4.772 4.640 -0.009 0.000 0.226 61 D C 1.219 177.535 176.300 0.026 0.000 1.020 61 D CA 0.935 54.945 54.000 0.016 0.000 0.892 61 D CB -0.353 40.455 40.800 0.013 0.000 0.900 61 D HN 0.869 nan 8.370 nan 0.000 0.531 62 G N 0.557 109.380 108.800 0.039 0.000 2.166 62 G HA2 -0.430 3.525 3.960 -0.009 0.000 0.260 62 G HA3 -0.430 3.525 3.960 -0.009 0.000 0.260 62 G C 1.055 175.972 174.900 0.029 0.000 0.986 62 G CA 0.703 45.828 45.100 0.042 0.000 0.683 62 G HN 0.475 nan 8.290 nan 0.000 0.527 63 K N -0.328 120.088 120.400 0.026 0.000 2.228 63 K HA 0.069 4.383 4.320 -0.009 0.000 0.202 63 K C 0.956 177.566 176.600 0.018 0.000 1.051 63 K CA 0.747 57.045 56.287 0.020 0.000 0.960 63 K CB 0.056 32.568 32.500 0.019 0.000 0.743 63 K HN 0.425 nan 8.250 nan 0.000 0.458 64 E N -0.193 120.021 120.200 0.024 0.000 2.283 64 E HA 0.164 4.509 4.350 -0.009 0.000 0.267 64 E C 0.600 177.203 176.600 0.006 0.000 1.045 64 E CA -0.124 56.287 56.400 0.019 0.000 0.884 64 E CB 1.345 31.064 29.700 0.032 0.000 1.106 64 E HN 0.040 nan 8.360 nan 0.000 0.408 65 A N 1.979 124.792 122.820 -0.012 0.000 2.015 65 A HA 0.006 4.321 4.320 -0.009 0.000 0.219 65 A C 0.898 178.442 177.584 -0.066 0.000 1.163 65 A CA 1.038 53.050 52.037 -0.040 0.000 0.646 65 A CB -0.013 18.956 19.000 -0.052 0.000 0.806 65 A HN 0.449 nan 8.150 nan 0.000 0.448 66 L N -0.709 120.485 121.223 -0.049 0.000 2.309 66 L HA 0.409 4.744 4.340 -0.009 0.000 0.261 66 L C -2.382 174.509 176.870 0.035 0.000 1.021 66 L CA -2.674 52.118 54.840 -0.081 0.000 0.823 66 L CB 2.287 44.250 42.059 -0.160 0.000 1.366 66 L HN -0.039 nan 8.230 nan 0.000 0.423 67 P HA 0.141 nan 4.420 nan 0.000 0.273 67 P C -1.036 176.394 177.300 0.217 0.000 1.250 67 P CA -0.561 62.662 63.100 0.205 0.000 0.793 67 P CB 0.539 32.454 31.700 0.359 0.000 1.011 68 R N 0.935 121.553 120.500 0.197 0.000 2.615 68 R HA 0.135 4.469 4.340 -0.009 0.000 0.270 68 R C 0.862 177.302 176.300 0.234 0.000 1.081 68 R CA -0.231 55.980 56.100 0.184 0.000 1.154 68 R CB -0.910 29.470 30.300 0.134 0.000 1.063 68 R HN 0.576 nan 8.270 nan 0.000 0.519 69 N N 0.236 119.060 118.700 0.207 0.000 2.714 69 N HA -0.257 4.477 4.740 -0.009 0.000 0.250 69 N C -0.488 175.166 175.510 0.240 0.000 1.117 69 N CA 0.668 53.835 53.050 0.195 0.000 0.719 69 N CB -1.318 37.270 38.487 0.169 0.000 1.081 69 N HN 0.470 nan 8.380 nan 0.000 0.557 70 F N 2.422 122.477 119.950 0.174 0.000 2.543 70 F HA 0.179 4.701 4.527 -0.009 0.000 0.375 70 F C 1.071 176.987 175.800 0.193 0.000 1.075 70 F CA -0.063 58.066 58.000 0.215 0.000 1.225 70 F CB 0.474 39.580 39.000 0.176 0.000 1.099 70 F HN 0.122 nan 8.300 nan 0.000 0.561 71 R N 3.124 123.253 120.500 -0.619 0.000 2.710 71 R HA 0.661 4.996 4.340 -0.009 0.000 0.270 71 R C -1.520 174.554 176.300 -0.377 0.000 1.021 71 R CA -0.835 55.028 56.100 -0.395 0.000 0.889 71 R CB 1.467 31.706 30.300 -0.101 0.000 1.243 71 R HN 0.629 nan 8.270 nan 0.000 0.464 72 T N -2.263 112.210 114.554 -0.136 0.000 2.901 72 T HA 0.260 4.604 4.350 -0.009 0.000 0.293 72 T C 0.822 175.593 174.700 0.118 0.000 1.084 72 T CA -0.308 61.855 62.100 0.105 0.000 1.008 72 T CB 1.778 70.841 68.868 0.324 0.000 1.170 72 T HN 0.668 nan 8.240 nan 0.000 0.509 73 S N 0.160 115.932 115.700 0.121 0.000 2.603 73 S HA 0.162 4.627 4.470 -0.009 0.000 0.229 73 S C 1.756 176.415 174.600 0.099 0.000 0.972 73 S CA 0.211 58.447 58.200 0.059 0.000 0.935 73 S CB -0.631 62.553 63.200 -0.027 0.000 0.769 73 S HN 1.053 nan 8.310 nan 0.000 0.536 74 A N 0.843 123.771 122.820 0.180 0.000 2.267 74 A HA 0.266 4.581 4.320 -0.009 0.000 0.213 74 A C 0.190 177.847 177.584 0.122 0.000 1.192 74 A CA -0.262 51.879 52.037 0.173 0.000 0.851 74 A CB -0.048 19.104 19.000 0.253 0.000 0.881 74 A HN 0.418 nan 8.150 nan 0.000 0.494 75 D N 0.741 121.201 120.400 0.101 0.000 2.357 75 D HA 0.454 5.088 4.640 -0.009 0.000 0.242 75 D C 0.507 176.839 176.300 0.053 0.000 1.153 75 D CA 0.437 54.480 54.000 0.073 0.000 0.918 75 D CB 0.862 41.694 40.800 0.053 0.000 1.181 75 D HN 0.284 nan 8.370 nan 0.000 0.435 76 A N 1.205 124.052 122.820 0.044 0.000 2.407 76 A HA 0.352 4.667 4.320 -0.009 0.000 0.248 76 A C 0.212 177.809 177.584 0.022 0.000 1.082 76 A CA -0.425 51.632 52.037 0.032 0.000 0.785 76 A CB 0.032 19.049 19.000 0.029 0.000 1.020 76 A HN 0.521 nan 8.150 nan 0.000 0.489 77 L N 1.808 123.041 121.223 0.017 0.000 2.371 77 L HA 0.429 4.764 4.340 -0.009 0.000 0.272 77 L C 0.790 177.661 176.870 0.001 0.000 1.124 77 L CA -0.096 54.750 54.840 0.010 0.000 0.816 77 L CB 0.478 42.551 42.059 0.025 0.000 1.129 77 L HN 0.803 nan 8.230 nan 0.000 0.448 78 R N 1.091 121.578 120.500 -0.021 0.000 2.923 78 R HA 0.697 5.032 4.340 -0.009 0.000 0.252 78 R C -0.472 175.813 176.300 -0.025 0.000 1.130 78 R CA -0.980 55.107 56.100 -0.021 0.000 1.043 78 R CB 1.408 31.691 30.300 -0.029 0.000 1.205 78 R HN 0.726 nan 8.270 nan 0.000 0.495 79 A N 2.483 125.298 122.820 -0.010 0.000 2.520 79 A HA 0.187 4.501 4.320 -0.009 0.000 0.235 79 A C -1.891 175.688 177.584 -0.007 0.000 1.065 79 A CA -0.653 51.388 52.037 0.007 0.000 0.764 79 A CB -0.547 18.459 19.000 0.010 0.000 1.002 79 A HN 0.418 nan 8.150 nan 0.000 0.502 80 P HA 0.196 nan 4.420 nan 0.000 0.274 80 P C -0.573 176.830 177.300 0.172 0.000 1.237 80 P CA -0.333 62.849 63.100 0.136 0.000 0.793 80 P CB 0.577 32.329 31.700 0.087 0.000 0.977 81 E N 1.310 121.744 120.200 0.389 0.000 2.360 81 E HA 0.002 4.347 4.350 -0.009 0.000 0.269 81 E C 1.252 177.868 176.600 0.028 0.000 1.022 81 E CA -0.479 56.032 56.400 0.186 0.000 0.887 81 E CB 0.530 30.389 29.700 0.265 0.000 0.990 81 E HN 0.270 nan 8.360 nan 0.000 0.426 82 K N 3.139 123.497 120.400 -0.071 0.000 2.113 82 K HA -0.225 4.090 4.320 -0.009 0.000 0.208 82 K C 1.771 178.232 176.600 -0.232 0.000 1.047 82 K CA 1.566 57.758 56.287 -0.158 0.000 0.928 82 K CB -0.269 32.139 32.500 -0.153 0.000 0.716 82 K HN 0.522 nan 8.250 nan 0.000 0.446 83 K N -0.109 120.118 120.400 -0.287 0.000 2.281 83 K HA -0.106 4.209 4.320 -0.009 0.000 0.203 83 K C 1.646 178.068 176.600 -0.296 0.000 1.046 83 K CA 1.367 57.455 56.287 -0.333 0.000 0.938 83 K CB -0.397 31.762 32.500 -0.568 0.000 0.737 83 K HN 0.072 nan 8.250 nan 0.000 0.458 84 F N 0.630 120.474 119.950 -0.177 0.000 2.797 84 F HA 0.137 4.650 4.527 -0.025 0.000 0.302 84 F C -0.216 175.550 175.800 -0.057 0.000 1.130 84 F CA -0.362 57.468 58.000 -0.284 0.000 1.387 84 F CB -0.373 38.154 39.000 -0.788 0.000 1.107 84 F HN 0.061 nan 8.300 nan 0.000 0.577 85 H N 0.402 119.424 119.070 -0.081 0.000 2.604 85 H HA -0.158 4.398 4.556 0.000 0.000 0.321 85 H C -0.205 175.062 175.328 -0.101 0.000 1.132 85 H CA -0.160 55.851 56.048 -0.061 0.000 1.129 85 H CB -1.929 27.825 29.762 -0.014 0.000 1.526 85 H HN 0.237 nan 8.280 nan 0.000 0.415 86 L N -0.423 120.740 121.223 -0.100 0.000 2.416 86 L HA 0.332 4.667 4.340 -0.009 0.000 0.263 86 L C 0.968 177.855 176.870 0.029 0.000 1.065 86 L CA -0.949 53.798 54.840 -0.156 0.000 0.798 86 L CB 0.655 42.394 42.059 -0.533 0.000 1.267 86 L HN 0.163 nan 8.230 nan 0.000 0.467 87 D N 0.322 120.835 120.400 0.189 0.000 2.393 87 D HA 0.246 4.881 4.640 -0.009 0.000 0.232 87 D C 0.634 177.084 176.300 0.248 0.000 1.192 87 D CA -0.191 53.924 54.000 0.191 0.000 0.882 87 D CB 1.668 42.572 40.800 0.173 0.000 1.038 87 D HN 0.559 nan 8.370 nan 0.000 0.499 88 A N 3.685 126.589 122.820 0.141 0.000 2.125 88 A HA 0.034 4.349 4.320 -0.009 0.000 0.219 88 A C 1.988 179.644 177.584 0.119 0.000 1.156 88 A CA 1.439 53.550 52.037 0.123 0.000 0.671 88 A CB -0.236 18.800 19.000 0.059 0.000 0.794 88 A HN 0.610 nan 8.150 nan 0.000 0.459 89 A N -1.690 121.201 122.820 0.117 0.000 2.021 89 A HA 0.169 4.484 4.320 -0.009 0.000 0.216 89 A C 0.920 178.559 177.584 0.091 0.000 1.163 89 A CA 0.075 52.162 52.037 0.084 0.000 0.676 89 A CB -0.455 18.586 19.000 0.068 0.000 0.818 89 A HN 0.507 nan 8.150 nan 0.000 0.453 90 Y N 0.644 120.950 120.300 0.009 0.000 2.717 90 Y HA 0.265 4.806 4.550 -0.015 0.000 0.330 90 Y C -0.148 175.724 175.900 -0.047 0.000 1.217 90 Y CA 0.057 58.118 58.100 -0.065 0.000 1.506 90 Y CB 0.511 38.849 38.460 -0.204 0.000 1.268 90 Y HN -0.054 nan 8.280 nan 0.000 0.561 91 V N 9.655 129.120 119.914 -0.749 0.000 2.294 91 V HA 0.276 4.391 4.120 -0.009 0.000 0.272 91 V C -2.102 173.523 176.094 -0.782 0.000 1.027 91 V CA -1.888 60.093 62.300 -0.531 0.000 0.823 91 V CB 0.780 32.421 31.823 -0.303 0.000 1.030 91 V HN 0.716 nan 8.190 nan 0.000 0.457 92 P HA 0.140 nan 4.420 nan 0.000 0.271 92 P C 0.089 177.311 177.300 -0.130 0.000 1.216 92 P CA 0.144 63.115 63.100 -0.215 0.000 0.776 92 P CB 0.639 32.385 31.700 0.077 0.000 0.881 93 S N 2.413 118.073 115.700 -0.067 0.000 2.560 93 S HA 0.054 4.519 4.470 -0.009 0.000 0.284 93 S C 0.858 175.457 174.600 -0.002 0.000 1.327 93 S CA -0.108 58.072 58.200 -0.034 0.000 1.055 93 S CB 0.024 63.224 63.200 0.000 0.000 0.868 93 S HN 0.306 nan 8.310 nan 0.000 0.506 94 R N 1.245 121.742 120.500 -0.005 0.000 2.427 94 R HA 0.128 4.463 4.340 -0.009 0.000 0.262 94 R C -0.195 176.111 176.300 0.010 0.000 0.943 94 R CA -0.210 55.895 56.100 0.009 0.000 1.081 94 R CB 0.132 30.436 30.300 0.007 0.000 1.166 94 R HN 0.674 nan 8.270 nan 0.000 0.534 95 E N 0.739 120.945 120.200 0.010 0.000 2.585 95 E HA -0.047 4.297 4.350 -0.009 0.000 0.252 95 E C 1.010 177.615 176.600 0.008 0.000 0.981 95 E CA 1.362 57.768 56.400 0.009 0.000 0.943 95 E CB 0.088 29.796 29.700 0.013 0.000 0.923 95 E HN 0.400 nan 8.360 nan 0.000 0.486 96 G N 4.349 113.147 108.800 -0.003 0.000 2.199 96 G HA2 -0.352 3.603 3.960 -0.009 0.000 0.254 96 G HA3 -0.352 3.603 3.960 -0.009 0.000 0.254 96 G C 0.992 175.869 174.900 -0.038 0.000 0.982 96 G CA 0.519 45.608 45.100 -0.019 0.000 0.632 96 G HN 0.546 nan 8.290 nan 0.000 0.529 97 M N 0.088 119.677 119.600 -0.019 0.000 2.175 97 M HA 0.030 4.504 4.480 -0.009 0.000 0.264 97 M C 1.914 178.192 176.300 -0.037 0.000 1.063 97 M CA 1.847 57.134 55.300 -0.020 0.000 1.119 97 M CB -0.267 32.340 32.600 0.011 0.000 1.377 97 M HN 0.098 nan 8.290 nan 0.000 0.415 98 D N 0.515 120.903 120.400 -0.019 0.000 2.219 98 D HA -0.037 4.597 4.640 -0.009 0.000 0.205 98 D C 1.626 177.877 176.300 -0.082 0.000 0.970 98 D CA 1.155 55.163 54.000 0.013 0.000 0.851 98 D CB 0.042 40.870 40.800 0.045 0.000 0.943 98 D HN 0.324 nan 8.370 nan 0.000 0.488 99 A N 0.022 122.712 122.820 -0.216 0.000 2.308 99 A HA 0.100 4.415 4.320 -0.009 0.000 0.217 99 A C 1.836 178.947 177.584 -0.788 0.000 1.216 99 A CA -0.124 51.597 52.037 -0.526 0.000 0.864 99 A CB -0.093 18.768 19.000 -0.232 0.000 0.902 99 A HN 0.142 nan 8.150 nan 0.000 0.499 100 L N 0.024 120.986 121.223 -0.435 0.000 2.017 100 L HA -0.110 4.224 4.340 -0.009 0.000 0.208 100 L C 0.633 177.286 176.870 -0.361 0.000 1.073 100 L CA 2.397 57.062 54.840 -0.293 0.000 0.745 100 L CB -1.042 40.932 42.059 -0.142 0.000 0.894 100 L HN 0.700 nan 8.230 nan 0.000 0.432 101 H N -0.892 117.931 119.070 -0.412 0.000 2.827 101 H HA -0.120 4.430 4.556 -0.009 0.000 0.330 101 H C -0.215 174.219 175.328 -1.490 0.000 1.236 101 H CA 0.416 55.828 56.048 -1.059 0.000 1.165 101 H CB -1.890 27.611 29.762 -0.434 0.000 1.532 101 H HN 0.558 nan 8.280 nan 0.000 0.434 102 I N -2.111 117.849 120.570 -1.017 0.000 3.074 102 I HA 0.842 5.007 4.170 -0.009 0.000 0.310 102 I C -0.168 175.906 176.117 -0.072 0.000 1.153 102 I CA -0.749 60.233 61.300 -0.529 0.000 0.993 102 I CB 2.747 40.755 38.000 0.013 0.000 1.237 102 I HN 0.162 nan 8.210 nan 0.000 0.443 103 S N 1.458 117.324 115.700 0.275 0.000 2.656 103 S HA 0.984 5.449 4.470 -0.009 0.000 0.273 103 S C -0.574 174.136 174.600 0.184 0.000 1.168 103 S CA -0.392 58.027 58.200 0.365 0.000 0.817 103 S CB 1.474 65.133 63.200 0.765 0.000 1.146 103 S HN 1.376 nan 8.310 nan 0.000 0.475 104 G N -0.366 108.475 108.800 0.069 0.000 2.692 104 G HA2 0.803 4.757 3.960 -0.009 0.000 0.291 104 G HA3 0.803 4.757 3.960 -0.009 0.000 0.291 104 G C -0.926 174.094 174.900 0.199 0.000 1.423 104 G CA -0.145 44.961 45.100 0.010 0.000 0.843 104 G HN 1.875 nan 8.290 nan 0.000 0.486 105 S N -1.320 114.554 115.700 0.289 0.000 2.643 105 S HA 0.755 5.220 4.470 -0.009 0.000 0.266 105 S C 0.000 174.832 174.600 0.386 0.000 1.130 105 S CA 0.248 58.719 58.200 0.451 0.000 0.817 105 S CB 0.821 64.487 63.200 0.777 0.000 1.107 105 S HN 2.102 nan 8.310 nan 0.000 0.471 106 S N 1.346 117.243 115.700 0.327 0.000 2.652 106 S HA 0.790 5.255 4.470 -0.009 0.000 0.267 106 S C 0.848 175.547 174.600 0.164 0.000 1.201 106 S CA -0.293 58.037 58.200 0.216 0.000 0.996 106 S CB -0.072 63.220 63.200 0.154 0.000 1.054 106 S HN 1.929 nan 8.310 nan 0.000 0.561 107 A N 0.152 122.955 122.820 -0.029 0.000 2.366 107 A HA 0.613 4.928 4.320 -0.009 0.000 0.250 107 A C -0.149 177.236 177.584 -0.332 0.000 1.099 107 A CA -0.397 51.382 52.037 -0.429 0.000 0.794 107 A CB -0.675 18.132 19.000 -0.321 0.000 1.056 107 A HN 1.151 nan 8.150 nan 0.000 0.499 108 F N -2.352 117.612 119.950 0.023 0.000 2.685 108 F HA 0.670 5.191 4.527 -0.011 0.000 0.315 108 F C 0.242 176.130 175.800 0.148 0.000 1.126 108 F CA -0.585 57.449 58.000 0.056 0.000 0.950 108 F CB 0.641 39.649 39.000 0.012 0.000 1.360 108 F HN 0.672 nan 8.300 nan 0.000 0.469 109 T N -2.543 112.241 114.554 0.383 0.000 2.847 109 T HA 0.425 4.770 4.350 -0.009 0.000 0.279 109 T C -2.288 172.577 174.700 0.275 0.000 0.984 109 T CA -1.748 60.550 62.100 0.330 0.000 0.988 109 T CB 1.496 70.463 68.868 0.165 0.000 1.040 109 T HN 0.396 nan 8.240 nan 0.000 0.528 110 P HA -0.008 nan 4.420 nan 0.000 0.216 110 P C 1.651 178.903 177.300 -0.080 0.000 1.150 110 P CA 1.426 64.473 63.100 -0.089 0.000 0.837 110 P CB -0.294 31.294 31.700 -0.187 0.000 0.786 111 A N -0.445 122.350 122.820 -0.041 0.000 1.933 111 A HA -0.257 4.058 4.320 -0.009 0.000 0.218 111 A C 2.222 179.754 177.584 -0.087 0.000 1.175 111 A CA 1.570 53.568 52.037 -0.064 0.000 0.628 111 A CB -1.277 17.699 19.000 -0.039 0.000 0.814 111 A HN 0.192 nan 8.150 nan 0.000 0.444 112 Q N -1.216 118.558 119.800 -0.043 0.000 2.124 112 Q HA -0.129 4.206 4.340 -0.009 0.000 0.202 112 Q C 2.034 177.899 176.000 -0.226 0.000 0.977 112 Q CA 1.347 57.105 55.803 -0.075 0.000 0.850 112 Q CB -0.278 28.493 28.738 0.055 0.000 0.901 112 Q HN 0.567 nan 8.270 nan 0.000 0.429 113 L N 1.184 122.214 121.223 -0.323 0.000 2.083 113 L HA -0.173 4.162 4.340 -0.009 0.000 0.209 113 L C 1.773 178.396 176.870 -0.412 0.000 1.083 113 L CA 1.804 56.264 54.840 -0.632 0.000 0.752 113 L CB -0.171 41.396 42.059 -0.820 0.000 0.899 113 L HN -0.001 nan 8.230 nan 0.000 0.433 114 K N -0.656 119.578 120.400 -0.277 0.000 2.097 114 K HA -0.132 4.183 4.320 -0.009 0.000 0.206 114 K C 1.812 178.275 176.600 -0.229 0.000 1.049 114 K CA 1.349 57.503 56.287 -0.222 0.000 0.933 114 K CB -0.243 32.159 32.500 -0.163 0.000 0.717 114 K HN 0.377 nan 8.250 nan 0.000 0.442 115 N N 0.620 119.179 118.700 -0.235 0.000 2.188 115 N HA -0.116 4.618 4.740 -0.009 0.000 0.184 115 N C 1.846 177.155 175.510 -0.336 0.000 1.018 115 N CA 0.841 53.744 53.050 -0.244 0.000 0.858 115 N CB -0.352 38.002 38.487 -0.221 0.000 0.989 115 N HN -0.053 nan 8.380 nan 0.000 0.426 116 V N 1.580 121.240 119.914 -0.424 0.000 2.295 116 V HA -0.184 3.930 4.120 -0.009 0.000 0.246 116 V C 2.430 178.293 176.094 -0.384 0.000 1.049 116 V CA 1.822 63.800 62.300 -0.535 0.000 1.024 116 V CB -1.004 30.451 31.823 -0.612 0.000 0.648 116 V HN 0.290 nan 8.190 nan 0.000 0.447 117 A N -0.071 122.549 122.820 -0.333 0.000 1.940 117 A HA -0.147 4.168 4.320 -0.009 0.000 0.219 117 A C 2.404 179.851 177.584 -0.229 0.000 1.176 117 A CA 2.195 54.077 52.037 -0.258 0.000 0.631 117 A CB -0.761 18.110 19.000 -0.216 0.000 0.814 117 A HN 0.584 nan 8.150 nan 0.000 0.446 118 A N -0.583 122.108 122.820 -0.215 0.000 1.898 118 A HA -0.136 4.179 4.320 -0.009 0.000 0.216 118 A C 2.150 179.626 177.584 -0.181 0.000 1.181 118 A CA 1.782 53.713 52.037 -0.177 0.000 0.620 118 A CB -0.404 18.503 19.000 -0.154 0.000 0.819 118 A HN 0.503 nan 8.150 nan 0.000 0.442 119 K N -0.490 119.787 120.400 -0.206 0.000 2.026 119 K HA -0.050 4.264 4.320 -0.009 0.000 0.208 119 K C 1.894 178.375 176.600 -0.198 0.000 1.048 119 K CA 1.469 57.654 56.287 -0.171 0.000 0.929 119 K CB -0.366 32.021 32.500 -0.188 0.000 0.713 119 K HN 0.494 nan 8.250 nan 0.000 0.439 120 L N 0.385 121.442 121.223 -0.276 0.000 2.131 120 L HA -0.160 4.174 4.340 -0.009 0.000 0.210 120 L C 2.475 179.066 176.870 -0.466 0.000 1.092 120 L CA 0.788 55.321 54.840 -0.512 0.000 0.759 120 L CB -0.350 41.319 42.059 -0.650 0.000 0.903 120 L HN 0.091 nan 8.230 nan 0.000 0.435 121 R N 1.086 121.409 120.500 -0.294 0.000 2.152 121 R HA -0.163 4.172 4.340 -0.009 0.000 0.232 121 R C 1.814 178.010 176.300 -0.174 0.000 1.117 121 R CA 1.352 57.324 56.100 -0.212 0.000 0.981 121 R CB -0.366 29.840 30.300 -0.157 0.000 0.870 121 R HN 0.421 nan 8.270 nan 0.000 0.451 122 E N -0.326 119.774 120.200 -0.166 0.000 2.478 122 E HA -0.098 4.247 4.350 -0.009 0.000 0.198 122 E C 1.000 177.536 176.600 -0.106 0.000 1.046 122 E CA 0.717 57.050 56.400 -0.112 0.000 0.870 122 E CB 0.154 29.804 29.700 -0.084 0.000 0.818 122 E HN 0.340 nan 8.360 nan 0.000 0.527 123 K N -0.230 120.060 120.400 -0.182 0.000 2.373 123 K HA 0.108 4.422 4.320 -0.009 0.000 0.200 123 K C 0.350 176.896 176.600 -0.090 0.000 1.054 123 K CA 0.182 56.393 56.287 -0.127 0.000 1.065 123 K CB 1.338 33.700 32.500 -0.231 0.000 0.886 123 K HN -0.130 nan 8.250 nan 0.000 0.546 124 T N -1.802 112.670 114.554 -0.136 0.000 2.802 124 T HA 0.502 4.847 4.350 -0.009 0.000 0.311 124 T C -1.285 173.372 174.700 -0.071 0.000 1.405 124 T CA -0.462 61.587 62.100 -0.086 0.000 1.016 124 T CB 1.808 70.651 68.868 -0.040 0.000 1.352 124 T HN -0.066 nan 8.240 nan 0.000 0.498 125 A N 1.272 124.067 122.820 -0.042 0.000 2.470 125 A HA 0.686 5.001 4.320 -0.009 0.000 0.251 125 A C 0.985 178.559 177.584 -0.016 0.000 1.245 125 A CA 0.453 52.471 52.037 -0.031 0.000 0.932 125 A CB -0.229 18.759 19.000 -0.020 0.000 1.037 125 A HN 0.993 nan 8.150 nan 0.000 0.522 126 G N 0.535 109.336 108.800 0.001 0.000 2.535 126 G HA2 0.539 4.494 3.960 -0.009 0.000 0.303 126 G HA3 0.539 4.494 3.960 -0.009 0.000 0.303 126 G C -2.700 172.222 174.900 0.037 0.000 1.237 126 G CA -1.620 43.498 45.100 0.029 0.000 0.986 126 G HN 0.117 nan 8.290 nan 0.000 0.494 127 P HA 0.268 nan 4.420 nan 0.000 0.275 127 P C -0.657 176.687 177.300 0.073 0.000 1.227 127 P CA 0.017 63.108 63.100 -0.014 0.000 0.781 127 P CB 1.360 33.003 31.700 -0.095 0.000 0.906 128 I N 3.350 123.923 120.570 0.004 0.000 2.339 128 I HA 0.241 4.406 4.170 -0.009 0.000 0.290 128 I C -0.123 176.054 176.117 0.100 0.000 0.994 128 I CA -0.798 60.584 61.300 0.137 0.000 1.191 128 I CB 0.492 38.508 38.000 0.026 0.000 1.343 128 I HN 0.257 nan 8.210 nan 0.000 0.458 129 Y N 3.555 123.986 120.300 0.217 0.000 2.342 129 Y HA 0.234 4.778 4.550 -0.009 0.000 0.334 129 Y C 0.267 176.300 175.900 0.221 0.000 1.067 129 Y CA -0.846 57.383 58.100 0.214 0.000 1.128 129 Y CB 0.980 39.589 38.460 0.248 0.000 1.200 129 Y HN 0.454 nan 8.280 nan 0.000 0.464 130 D N 2.799 123.422 120.400 0.372 0.000 2.393 130 D HA 0.214 4.849 4.640 -0.009 0.000 0.232 130 D C -1.104 175.349 176.300 0.254 0.000 1.192 130 D CA -0.127 54.108 54.000 0.390 0.000 0.882 130 D CB 0.557 41.629 40.800 0.453 0.000 1.038 130 D HN 0.232 nan 8.370 nan 0.000 0.499 131 V N 4.762 124.755 119.914 0.132 0.000 2.304 131 V HA 0.124 4.239 4.120 -0.009 0.000 0.262 131 V C 0.340 176.347 176.094 -0.145 0.000 1.061 131 V CA -0.837 61.404 62.300 -0.098 0.000 0.872 131 V CB 0.761 32.394 31.823 -0.317 0.000 1.077 131 V HN 0.505 nan 8.190 nan 0.000 0.480 132 D N 4.799 125.049 120.400 -0.251 0.000 2.352 132 D HA 0.187 4.821 4.640 -0.009 0.000 0.245 132 D C 0.614 176.673 176.300 -0.401 0.000 1.224 132 D CA -0.043 53.764 54.000 -0.323 0.000 0.879 132 D CB 1.182 41.991 40.800 0.016 0.000 1.057 132 D HN 0.474 nan 8.370 nan 0.000 0.491 133 L N 3.701 124.633 121.223 -0.486 0.000 2.685 133 L HA 0.234 4.568 4.340 -0.009 0.000 0.233 133 L C 0.829 177.526 176.870 -0.288 0.000 1.173 133 L CA -0.147 54.440 54.840 -0.422 0.000 0.961 133 L CB -0.061 41.736 42.059 -0.436 0.000 1.217 133 L HN 0.043 nan 8.230 nan 0.000 0.478 134 R N 0.735 121.094 120.500 -0.235 0.000 2.202 134 R HA 0.089 4.423 4.340 -0.009 0.000 0.334 134 R C 0.870 177.156 176.300 -0.023 0.000 1.036 134 R CA -0.149 55.859 56.100 -0.154 0.000 0.878 134 R CB 1.134 31.250 30.300 -0.306 0.000 1.067 134 R HN 0.173 nan 8.270 nan 0.000 0.457 135 Q N 2.598 122.370 119.800 -0.045 0.000 2.172 135 Q HA -0.098 4.236 4.340 -0.009 0.000 0.200 135 Q C 0.226 176.254 176.000 0.046 0.000 0.964 135 Q CA 0.900 56.693 55.803 -0.018 0.000 0.855 135 Q CB 0.399 29.102 28.738 -0.059 0.000 0.918 135 Q HN 0.564 nan 8.270 nan 0.000 0.444 136 E N 1.085 121.322 120.200 0.063 0.000 2.413 136 E HA 0.035 4.379 4.350 -0.009 0.000 0.263 136 E C -0.826 175.919 176.600 0.242 0.000 1.015 136 E CA 0.088 56.556 56.400 0.114 0.000 0.916 136 E CB 0.784 30.534 29.700 0.084 0.000 0.947 136 E HN -0.040 nan 8.360 nan 0.000 0.440 137 S N 3.525 119.350 115.700 0.208 0.000 2.516 137 S HA 0.121 4.585 4.470 -0.009 0.000 0.282 137 S C 0.101 174.902 174.600 0.336 0.000 1.286 137 S CA -0.268 58.057 58.200 0.209 0.000 1.066 137 S CB -0.198 63.096 63.200 0.157 0.000 0.884 137 S HN 0.646 nan 8.310 nan 0.000 0.491 138 H N 0.253 119.418 119.070 0.158 0.000 2.990 138 H HA 0.855 5.407 4.556 -0.007 0.000 0.343 138 H C 0.017 175.368 175.328 0.038 0.000 1.270 138 H CA -0.823 55.305 56.048 0.133 0.000 1.118 138 H CB 1.230 31.015 29.762 0.039 0.000 1.861 138 H HN 0.732 nan 8.280 nan 0.000 0.544 139 G N -0.369 108.374 108.800 -0.094 0.000 2.393 139 G HA2 0.357 4.312 3.960 -0.009 0.000 0.264 139 G HA3 0.357 4.312 3.960 -0.009 0.000 0.264 139 G C -2.354 172.160 174.900 -0.644 0.000 1.221 139 G CA -0.850 44.101 45.100 -0.247 0.000 0.912 139 G HN 0.499 nan 8.290 nan 0.000 0.483 140 Y N -0.612 119.638 120.300 -0.084 0.000 2.354 140 Y HA 0.651 5.195 4.550 -0.010 0.000 0.330 140 Y C -0.724 175.082 175.900 -0.157 0.000 1.011 140 Y CA -0.789 57.255 58.100 -0.093 0.000 1.099 140 Y CB 2.268 40.702 38.460 -0.042 0.000 1.179 140 Y HN 0.329 nan 8.280 nan 0.000 0.442 141 L N 4.665 125.821 121.223 -0.113 0.000 2.280 141 L HA 0.395 4.730 4.340 -0.009 0.000 0.287 141 L C -0.093 176.733 176.870 -0.073 0.000 1.023 141 L CA -0.634 54.107 54.840 -0.164 0.000 0.819 141 L CB 0.684 42.543 42.059 -0.333 0.000 1.212 141 L HN 0.681 nan 8.230 nan 0.000 0.420 142 D N 3.760 124.132 120.400 -0.046 0.000 2.708 142 D HA -0.216 4.418 4.640 -0.009 0.000 0.236 142 D C 1.270 177.577 176.300 0.011 0.000 1.146 142 D CA 1.343 55.332 54.000 -0.019 0.000 0.662 142 D CB -0.884 39.902 40.800 -0.023 0.000 1.059 142 D HN 1.062 nan 8.370 nan 0.000 0.428 143 G N -0.952 107.878 108.800 0.050 0.000 2.205 143 G HA2 -0.346 3.608 3.960 -0.009 0.000 0.261 143 G HA3 -0.346 3.608 3.960 -0.009 0.000 0.261 143 G C 0.415 175.414 174.900 0.165 0.000 0.980 143 G CA 0.283 45.437 45.100 0.091 0.000 0.632 143 G HN 0.544 nan 8.290 nan 0.000 0.533 144 I N 3.457 124.085 120.570 0.097 0.000 2.325 144 I HA 0.288 4.453 4.170 -0.009 0.000 0.291 144 I C -1.739 174.375 176.117 -0.005 0.000 1.019 144 I CA -2.312 59.022 61.300 0.056 0.000 1.302 144 I CB 1.394 39.383 38.000 -0.018 0.000 1.401 144 I HN -0.088 nan 8.210 nan 0.000 0.485 145 P HA 0.100 nan 4.420 nan 0.000 0.270 145 P C -0.668 176.490 177.300 -0.237 0.000 1.242 145 P CA 0.092 62.979 63.100 -0.356 0.000 0.768 145 P CB 0.902 32.497 31.700 -0.176 0.000 0.820 146 V N 0.965 120.727 119.914 -0.253 0.000 3.102 146 V HA 0.925 5.039 4.120 -0.009 0.000 0.312 146 V C -0.461 175.736 176.094 0.172 0.000 1.135 146 V CA -1.151 61.135 62.300 -0.023 0.000 1.022 146 V CB 1.975 33.779 31.823 -0.033 0.000 1.056 146 V HN 0.650 nan 8.190 nan 0.000 0.436 147 S N 0.618 116.533 115.700 0.360 0.000 2.546 147 S HA 0.487 4.952 4.470 -0.009 0.000 0.274 147 S C -1.105 173.740 174.600 0.409 0.000 1.121 147 S CA -0.546 57.906 58.200 0.420 0.000 0.887 147 S CB 1.928 65.254 63.200 0.210 0.000 1.094 147 S HN 1.323 nan 8.310 nan 0.000 0.474 148 W N 4.372 125.657 121.300 -0.024 0.000 2.497 148 W HA 0.304 4.959 4.660 -0.008 0.000 0.354 148 W C -1.456 174.931 176.519 -0.221 0.000 1.111 148 W CA -0.533 56.561 57.345 -0.419 0.000 1.510 148 W CB 0.206 29.305 29.460 -0.603 0.000 1.466 148 W HN 0.820 nan 8.180 nan 0.000 0.409 149 Y N 5.458 125.320 120.300 -0.730 0.000 2.327 149 Y HA 0.499 5.044 4.550 -0.009 0.000 0.336 149 Y C 0.292 175.583 175.900 -1.015 0.000 1.035 149 Y CA 0.153 57.840 58.100 -0.689 0.000 1.165 149 Y CB 0.816 38.921 38.460 -0.592 0.000 1.181 149 Y HN 0.361 nan 8.280 nan 0.000 0.494 150 G N 4.430 112.571 108.800 -1.099 0.000 2.511 150 G HA2 0.265 4.220 3.960 -0.009 0.000 0.318 150 G HA3 0.265 4.220 3.960 -0.009 0.000 0.318 150 G C -1.305 173.147 174.900 -0.746 0.000 1.210 150 G CA -1.036 43.658 45.100 -0.676 0.000 0.969 150 G HN 0.715 nan 8.290 nan 0.000 0.484 151 E N -0.130 120.001 120.200 -0.114 0.000 2.568 151 E HA 0.015 4.360 4.350 -0.009 0.000 0.262 151 E C 0.593 177.024 176.600 -0.282 0.000 0.961 151 E CA 0.368 56.723 56.400 -0.075 0.000 0.945 151 E CB 0.117 29.835 29.700 0.030 0.000 0.924 151 E HN 0.565 nan 8.360 nan 0.000 0.467 152 R N 2.732 123.022 120.500 -0.349 0.000 3.994 152 R HA -0.258 4.076 4.340 -0.009 0.000 0.403 152 R C -0.079 175.983 176.300 -0.396 0.000 1.126 152 R CA 0.794 56.533 56.100 -0.602 0.000 1.143 152 R CB -1.774 27.501 30.300 -1.708 0.000 1.695 152 R HN 0.941 nan 8.270 nan 0.000 0.555 153 D N -2.087 118.029 120.400 -0.474 0.000 2.870 153 D HA -0.177 4.457 4.640 -0.009 0.000 0.228 153 D C -0.605 175.707 176.300 0.021 0.000 1.147 153 D CA 1.438 55.267 54.000 -0.285 0.000 0.757 153 D CB -0.779 40.078 40.800 0.096 0.000 1.091 153 D HN 0.509 nan 8.370 nan 0.000 0.429 154 W N 0.086 121.224 121.300 -0.270 0.000 2.817 154 W HA 0.716 5.370 4.660 -0.010 0.000 0.433 154 W C 1.663 178.105 176.519 -0.128 0.000 0.838 154 W CA -0.152 57.059 57.345 -0.224 0.000 2.356 154 W CB -0.766 28.439 29.460 -0.424 0.000 1.216 154 W HN 0.250 nan 8.180 nan 0.000 0.793 155 A N 0.557 123.399 122.820 0.037 0.000 2.070 155 A HA -0.163 4.152 4.320 -0.009 0.000 0.220 155 A C 1.640 179.269 177.584 0.076 0.000 1.159 155 A CA 1.490 53.541 52.037 0.024 0.000 0.656 155 A CB -0.062 18.888 19.000 -0.083 0.000 0.800 155 A HN 0.139 nan 8.150 nan 0.000 0.453 156 N N -0.648 118.082 118.700 0.050 0.000 2.234 156 N HA 0.166 4.900 4.740 -0.009 0.000 0.227 156 N C -0.232 175.260 175.510 -0.030 0.000 1.151 156 N CA -0.354 52.711 53.050 0.024 0.000 0.865 156 N CB 0.177 38.677 38.487 0.021 0.000 1.066 156 N HN 0.394 nan 8.380 nan 0.000 0.515 157 L N 0.683 121.871 121.223 -0.058 0.000 2.578 157 L HA 0.190 4.525 4.340 -0.009 0.000 0.279 157 L C 1.363 178.166 176.870 -0.112 0.000 1.227 157 L CA 1.268 55.995 54.840 -0.189 0.000 0.900 157 L CB -0.036 41.855 42.059 -0.281 0.000 1.144 157 L HN 0.471 nan 8.230 nan 0.000 0.496 158 G N 2.642 111.362 108.800 -0.135 0.000 2.205 158 G HA2 -0.279 3.675 3.960 -0.009 0.000 0.261 158 G HA3 -0.279 3.675 3.960 -0.009 0.000 0.261 158 G C 0.488 175.366 174.900 -0.036 0.000 0.980 158 G CA 0.415 45.471 45.100 -0.073 0.000 0.632 158 G HN 0.639 nan 8.290 nan 0.000 0.533 159 K N 1.618 121.998 120.400 -0.033 0.000 2.218 159 K HA 0.502 4.817 4.320 -0.009 0.000 0.276 159 K C 1.180 177.775 176.600 -0.008 0.000 1.022 159 K CA 0.267 56.547 56.287 -0.011 0.000 0.946 159 K CB 1.185 33.679 32.500 -0.009 0.000 1.000 159 K HN 0.485 nan 8.250 nan 0.000 0.468 160 S N 0.929 116.638 115.700 0.016 0.000 2.587 160 S HA -0.102 4.363 4.470 -0.009 0.000 0.260 160 S C 1.261 175.877 174.600 0.027 0.000 1.353 160 S CA -0.229 57.989 58.200 0.031 0.000 0.995 160 S CB 1.061 64.302 63.200 0.068 0.000 0.912 160 S HN 0.776 nan 8.310 nan 0.000 0.568 161 Q N -0.113 119.703 119.800 0.027 0.000 2.124 161 Q HA -0.228 4.106 4.340 -0.009 0.000 0.202 161 Q C 1.983 178.006 176.000 0.039 0.000 0.977 161 Q CA 1.965 57.773 55.803 0.008 0.000 0.850 161 Q CB -0.399 28.329 28.738 -0.017 0.000 0.901 161 Q HN 0.984 nan 8.270 nan 0.000 0.429 162 H N 0.392 119.443 119.070 -0.030 0.000 2.319 162 H HA -0.130 4.421 4.556 -0.009 0.000 0.299 162 H C 1.542 176.849 175.328 -0.036 0.000 1.092 162 H CA 2.352 58.384 56.048 -0.028 0.000 1.302 162 H CB 0.098 29.853 29.762 -0.013 0.000 1.373 162 H HN 0.387 nan 8.280 nan 0.000 0.497 163 E N -0.424 119.740 120.200 -0.060 0.000 2.106 163 E HA -0.078 4.267 4.350 -0.009 0.000 0.192 163 E C 2.381 178.916 176.600 -0.108 0.000 0.984 163 E CA 0.734 57.060 56.400 -0.123 0.000 0.806 163 E CB -0.120 29.564 29.700 -0.027 0.000 0.750 163 E HN 0.602 nan 8.360 nan 0.000 0.458 164 A N 1.201 123.985 122.820 -0.061 0.000 1.898 164 A HA -0.141 4.174 4.320 -0.009 0.000 0.216 164 A C 2.105 179.644 177.584 -0.075 0.000 1.181 164 A CA 0.894 52.903 52.037 -0.047 0.000 0.620 164 A CB -0.364 18.622 19.000 -0.024 0.000 0.819 164 A HN 0.134 nan 8.150 nan 0.000 0.442 165 L N -0.836 120.331 121.223 -0.094 0.000 2.141 165 L HA -0.124 4.210 4.340 -0.009 0.000 0.209 165 L C 2.957 179.709 176.870 -0.195 0.000 1.094 165 L CA 1.732 56.507 54.840 -0.110 0.000 0.763 165 L CB -1.450 40.565 42.059 -0.074 0.000 0.908 165 L HN 0.480 nan 8.230 nan 0.000 0.437 166 A N -0.371 122.277 122.820 -0.285 0.000 1.898 166 A HA -0.241 4.074 4.320 -0.009 0.000 0.216 166 A C 2.153 179.413 177.584 -0.540 0.000 1.181 166 A CA 1.630 53.381 52.037 -0.477 0.000 0.620 166 A CB -0.580 18.130 19.000 -0.483 0.000 0.819 166 A HN 0.461 nan 8.150 nan 0.000 0.442 167 D N -0.292 119.948 120.400 -0.268 0.000 2.133 167 D HA -0.244 4.391 4.640 -0.009 0.000 0.195 167 D C 1.864 178.099 176.300 -0.107 0.000 0.997 167 D CA 1.744 55.664 54.000 -0.133 0.000 0.840 167 D CB -0.149 40.623 40.800 -0.047 0.000 0.947 167 D HN 0.687 nan 8.370 nan 0.000 0.452 168 E N 0.153 120.295 120.200 -0.097 0.000 2.047 168 E HA -0.182 4.162 4.350 -0.009 0.000 0.191 168 E C 2.442 179.019 176.600 -0.039 0.000 0.987 168 E CA 0.596 56.973 56.400 -0.038 0.000 0.799 168 E CB 0.064 29.731 29.700 -0.055 0.000 0.752 168 E HN 0.196 nan 8.360 nan 0.000 0.449 169 R N -0.629 119.800 120.500 -0.117 0.000 2.073 169 R HA -0.141 4.193 4.340 -0.009 0.000 0.234 169 R C 2.366 178.694 176.300 0.047 0.000 1.134 169 R CA 1.908 57.963 56.100 -0.075 0.000 0.952 169 R CB -0.533 29.681 30.300 -0.143 0.000 0.850 169 R HN 0.501 nan 8.270 nan 0.000 0.433 170 H N -0.441 118.631 119.070 0.003 0.000 2.321 170 H HA -0.049 4.502 4.556 -0.009 0.000 0.300 170 H C 2.385 177.726 175.328 0.021 0.000 1.087 170 H CA 1.037 57.098 56.048 0.021 0.000 1.319 170 H CB 0.070 29.821 29.762 -0.017 0.000 1.379 170 H HN 0.111 nan 8.280 nan 0.000 0.501 171 R N 0.465 121.031 120.500 0.110 0.000 2.081 171 R HA -0.093 4.242 4.340 -0.009 0.000 0.235 171 R C 2.386 178.787 176.300 0.168 0.000 1.131 171 R CA 0.985 57.118 56.100 0.056 0.000 0.960 171 R CB -0.169 30.095 30.300 -0.059 0.000 0.856 171 R HN 0.277 nan 8.270 nan 0.000 0.436 172 L N -0.863 120.453 121.223 0.154 0.000 2.027 172 L HA -0.202 4.133 4.340 -0.009 0.000 0.206 172 L C 2.537 179.432 176.870 0.042 0.000 1.074 172 L CA 1.438 56.318 54.840 0.067 0.000 0.745 172 L CB -0.502 41.574 42.059 0.028 0.000 0.898 172 L HN 0.258 nan 8.230 nan 0.000 0.433 173 H N 0.125 119.193 119.070 -0.004 0.000 2.421 173 H HA -0.089 4.462 4.556 -0.009 0.000 0.298 173 H C 2.041 177.353 175.328 -0.027 0.000 1.087 173 H CA 1.252 57.286 56.048 -0.022 0.000 1.330 173 H CB 0.115 29.881 29.762 0.007 0.000 1.388 173 H HN 0.277 nan 8.280 nan 0.000 0.526 174 A N 0.276 123.037 122.820 -0.098 0.000 2.067 174 A HA 0.077 4.392 4.320 -0.009 0.000 0.219 174 A C 2.484 179.996 177.584 -0.120 0.000 1.158 174 A CA 1.171 53.122 52.037 -0.143 0.000 0.661 174 A CB -0.921 18.049 19.000 -0.050 0.000 0.801 174 A HN 0.574 nan 8.150 nan 0.000 0.452 175 A N -0.706 122.062 122.820 -0.088 0.000 2.014 175 A HA 0.233 4.547 4.320 -0.009 0.000 0.218 175 A C 1.039 178.532 177.584 -0.151 0.000 1.163 175 A CA 0.352 52.337 52.037 -0.087 0.000 0.652 175 A CB -0.506 18.398 19.000 -0.161 0.000 0.808 175 A HN 0.587 nan 8.150 nan 0.000 0.449 176 L N 0.647 121.727 121.223 -0.238 0.000 2.559 176 L HA 0.050 4.385 4.340 -0.009 0.000 0.274 176 L C 0.501 177.183 176.870 -0.314 0.000 1.205 176 L CA 1.092 55.719 54.840 -0.355 0.000 0.907 176 L CB -0.795 40.987 42.059 -0.461 0.000 1.153 176 L HN 0.575 nan 8.230 nan 0.000 0.490 177 H N 2.016 121.049 119.070 -0.061 0.000 3.211 177 H HA -0.145 4.406 4.556 -0.009 0.000 0.240 177 H C -0.151 175.157 175.328 -0.033 0.000 1.148 177 H CA 1.058 57.081 56.048 -0.042 0.000 1.160 177 H CB -1.168 28.570 29.762 -0.041 0.000 1.232 177 H HN 0.520 nan 8.280 nan 0.000 0.321 178 K N 0.799 121.224 120.400 0.041 0.000 2.221 178 K HA 0.500 4.815 4.320 -0.009 0.000 0.243 178 K C 0.536 177.164 176.600 0.046 0.000 0.968 178 K CA -0.532 55.779 56.287 0.040 0.000 0.846 178 K CB 1.413 33.925 32.500 0.020 0.000 1.141 178 K HN -0.048 nan 8.250 nan 0.000 0.434 179 T N 1.312 115.904 114.554 0.064 0.000 2.832 179 T HA 0.350 4.695 4.350 -0.009 0.000 0.296 179 T C 0.101 174.873 174.700 0.121 0.000 0.968 179 T CA -0.563 61.584 62.100 0.080 0.000 1.107 179 T CB 0.450 69.365 68.868 0.078 0.000 0.916 179 T HN 0.408 nan 8.240 nan 0.000 0.517 180 V N 1.463 121.458 119.914 0.135 0.000 3.040 180 V HA 0.716 4.831 4.120 -0.009 0.000 0.312 180 V C -1.597 174.668 176.094 0.285 0.000 1.115 180 V CA -1.307 61.129 62.300 0.226 0.000 0.998 180 V CB 1.924 33.822 31.823 0.125 0.000 1.042 180 V HN 0.706 nan 8.190 nan 0.000 0.433 181 Y N 3.492 123.939 120.300 0.245 0.000 2.356 181 Y HA 0.772 5.317 4.550 -0.008 0.000 0.334 181 Y C -0.644 175.406 175.900 0.251 0.000 0.958 181 Y CA -1.797 56.425 58.100 0.202 0.000 1.196 181 Y CB 1.123 39.697 38.460 0.190 0.000 1.137 181 Y HN 0.709 nan 8.280 nan 0.000 0.485 182 I N 6.222 126.682 120.570 -0.184 0.000 2.378 182 I HA 0.765 4.930 4.170 -0.009 0.000 0.291 182 I C -0.450 175.420 176.117 -0.412 0.000 0.992 182 I CA -0.744 60.431 61.300 -0.208 0.000 1.154 182 I CB 1.311 39.265 38.000 -0.076 0.000 1.315 182 I HN 0.766 nan 8.210 nan 0.000 0.448 183 A N 8.387 130.962 122.820 -0.408 0.000 2.572 183 A HA 0.872 5.187 4.320 -0.009 0.000 0.295 183 A C -2.917 174.561 177.584 -0.177 0.000 1.072 183 A CA -1.358 50.483 52.037 -0.325 0.000 0.691 183 A CB 2.057 20.761 19.000 -0.493 0.000 1.291 183 A HN 0.402 nan 8.150 nan 0.000 0.404 184 P HA 0.489 nan 4.420 nan 0.000 0.279 184 P C -0.799 176.443 177.300 -0.097 0.000 1.252 184 P CA -0.318 62.726 63.100 -0.094 0.000 0.811 184 P CB 0.891 32.560 31.700 -0.051 0.000 1.035 185 L N 1.190 122.331 121.223 -0.138 0.000 2.350 185 L HA 0.515 4.850 4.340 -0.009 0.000 0.275 185 L C 1.419 178.252 176.870 -0.061 0.000 1.099 185 L CA 0.122 54.886 54.840 -0.128 0.000 0.808 185 L CB 0.913 42.826 42.059 -0.243 0.000 1.149 185 L HN 0.610 nan 8.230 nan 0.000 0.442 186 G N 2.042 110.829 108.800 -0.022 0.000 3.244 186 G HA2 0.187 4.142 3.960 -0.009 0.000 0.197 186 G HA3 0.187 4.142 3.960 -0.009 0.000 0.197 186 G C -0.649 174.240 174.900 -0.019 0.000 1.531 186 G CA -0.515 44.577 45.100 -0.013 0.000 0.747 186 G HN 0.626 nan 8.290 nan 0.000 0.763 187 K N 0.821 121.224 120.400 0.005 0.000 2.466 187 K HA 0.085 4.400 4.320 -0.009 0.000 0.278 187 K C -0.175 176.461 176.600 0.060 0.000 1.048 187 K CA 0.409 56.696 56.287 0.001 0.000 1.088 187 K CB -0.220 32.341 32.500 0.102 0.000 0.884 187 K HN 0.608 nan 8.250 nan 0.000 0.478 188 H N 2.480 121.576 119.070 0.043 0.000 2.741 188 H HA -0.143 4.409 4.556 -0.007 0.000 0.305 188 H C -0.413 174.961 175.328 0.077 0.000 1.169 188 H CA 1.118 57.199 56.048 0.056 0.000 1.144 188 H CB -0.769 29.019 29.762 0.044 0.000 1.397 188 H HN 0.888 nan 8.280 nan 0.000 0.409 189 K N -2.028 118.423 120.400 0.084 0.000 3.129 189 K HA -0.163 4.151 4.320 -0.009 0.000 0.273 189 K C 0.168 176.863 176.600 0.158 0.000 1.123 189 K CA 0.731 57.077 56.287 0.099 0.000 0.800 189 K CB -1.420 31.197 32.500 0.195 0.000 1.238 189 K HN 0.491 nan 8.250 nan 0.000 0.492 190 L N 0.202 121.506 121.223 0.135 0.000 2.333 190 L HA 0.429 4.764 4.340 -0.009 0.000 0.269 190 L C -2.068 174.879 176.870 0.129 0.000 1.010 190 L CA -2.413 52.532 54.840 0.176 0.000 0.818 190 L CB 1.672 43.813 42.059 0.136 0.000 1.306 190 L HN -0.238 nan 8.230 nan 0.000 0.430 191 P HA -0.020 nan 4.420 nan 0.000 0.265 191 P C -1.196 176.194 177.300 0.151 0.000 1.187 191 P CA 0.254 63.450 63.100 0.160 0.000 0.766 191 P CB 0.396 32.286 31.700 0.318 0.000 0.820 192 E N 2.318 122.588 120.200 0.117 0.000 2.302 192 E HA 0.469 4.814 4.350 -0.009 0.000 0.263 192 E C 0.284 176.952 176.600 0.113 0.000 0.897 192 E CA -0.409 56.054 56.400 0.106 0.000 0.809 192 E CB 0.368 30.104 29.700 0.060 0.000 1.270 192 E HN 0.621 nan 8.360 nan 0.000 0.410 193 G N 2.918 111.808 108.800 0.150 0.000 2.528 193 G HA2 0.087 4.041 3.960 -0.009 0.000 0.262 193 G HA3 0.087 4.041 3.960 -0.009 0.000 0.262 193 G C 0.656 175.681 174.900 0.209 0.000 1.200 193 G CA -0.092 45.095 45.100 0.146 0.000 0.951 193 G HN 1.798 nan 8.290 nan 0.000 0.566 194 G N -1.070 107.805 108.800 0.126 0.000 2.416 194 G HA2 0.564 4.519 3.960 -0.009 0.000 0.203 194 G HA3 0.564 4.519 3.960 -0.009 0.000 0.203 194 G C -0.328 174.654 174.900 0.137 0.000 1.227 194 G CA 1.042 46.194 45.100 0.087 0.000 1.041 194 G HN 2.707 nan 8.290 nan 0.000 0.546 195 E N -2.396 117.893 120.200 0.149 0.000 2.407 195 E HA 0.632 4.977 4.350 -0.009 0.000 0.279 195 E C -1.520 175.207 176.600 0.212 0.000 1.012 195 E CA -1.151 55.342 56.400 0.154 0.000 0.800 195 E CB 1.976 31.722 29.700 0.077 0.000 1.276 195 E HN 0.972 nan 8.360 nan 0.000 0.452 196 V N 1.484 121.504 119.914 0.178 0.000 2.495 196 V HA 0.683 4.798 4.120 -0.009 0.000 0.298 196 V C -0.285 175.871 176.094 0.103 0.000 1.031 196 V CA -0.581 61.825 62.300 0.176 0.000 0.871 196 V CB 1.175 33.087 31.823 0.149 0.000 0.988 196 V HN 0.781 nan 8.190 nan 0.000 0.432 197 R N 3.201 123.753 120.500 0.088 0.000 2.680 197 R HA 0.651 4.986 4.340 -0.009 0.000 0.269 197 R C -1.086 175.240 176.300 0.044 0.000 1.026 197 R CA -1.087 55.044 56.100 0.052 0.000 0.889 197 R CB 2.212 32.529 30.300 0.029 0.000 1.241 197 R HN 0.521 nan 8.270 nan 0.000 0.463 198 R N 1.900 122.423 120.500 0.038 0.000 2.205 198 R HA 0.248 4.583 4.340 -0.009 0.000 0.342 198 R C -0.517 175.801 176.300 0.030 0.000 1.058 198 R CA -0.481 55.643 56.100 0.040 0.000 0.904 198 R CB 1.166 31.493 30.300 0.045 0.000 1.089 198 R HN 0.453 nan 8.270 nan 0.000 0.471 199 V N 5.239 125.155 119.914 0.004 0.000 2.540 199 V HA -0.054 4.061 4.120 -0.009 0.000 0.297 199 V C 0.859 176.952 176.094 -0.002 0.000 1.024 199 V CA 0.380 62.659 62.300 -0.034 0.000 1.105 199 V CB 1.403 33.163 31.823 -0.104 0.000 0.938 199 V HN 0.813 nan 8.190 nan 0.000 0.482 200 Q N 2.841 122.641 119.800 0.001 0.000 2.316 200 Q HA 0.249 4.584 4.340 -0.009 0.000 0.235 200 Q C 0.492 176.480 176.000 -0.020 0.000 0.863 200 Q CA 0.316 56.145 55.803 0.044 0.000 0.939 200 Q CB 0.856 29.630 28.738 0.061 0.000 1.108 200 Q HN 0.773 nan 8.270 nan 0.000 0.522 201 K N 0.085 120.452 120.400 -0.055 0.000 2.501 201 K HA 0.507 4.822 4.320 -0.009 0.000 0.252 201 K C -1.595 174.960 176.600 -0.075 0.000 0.934 201 K CA -0.399 55.853 56.287 -0.058 0.000 0.797 201 K CB 2.177 34.660 32.500 -0.029 0.000 1.270 201 K HN -0.233 nan 8.250 nan 0.000 0.431 202 V N 3.916 123.787 119.914 -0.072 0.000 2.588 202 V HA 0.436 4.551 4.120 -0.009 0.000 0.304 202 V C -1.014 175.067 176.094 -0.021 0.000 1.042 202 V CA -0.671 61.591 62.300 -0.063 0.000 0.877 202 V CB 1.789 33.565 31.823 -0.078 0.000 0.996 202 V HN 0.828 nan 8.190 nan 0.000 0.425 203 Q N 1.542 121.354 119.800 0.019 0.000 2.397 203 Q HA 0.612 4.947 4.340 -0.009 0.000 0.275 203 Q C -0.354 175.707 176.000 0.101 0.000 1.090 203 Q CA -0.791 55.034 55.803 0.035 0.000 0.809 203 Q CB 2.779 31.522 28.738 0.009 0.000 1.362 203 Q HN 0.894 nan 8.270 nan 0.000 0.431 204 T N -2.701 111.869 114.554 0.027 0.000 2.874 204 T HA 0.165 4.510 4.350 -0.009 0.000 0.281 204 T C 0.889 175.632 174.700 0.072 0.000 0.994 204 T CA -0.601 61.506 62.100 0.011 0.000 1.015 204 T CB 1.335 70.142 68.868 -0.102 0.000 1.028 204 T HN 0.797 nan 8.240 nan 0.000 0.523 205 E N -0.023 120.244 120.200 0.112 0.000 2.153 205 E HA -0.234 4.110 4.350 -0.009 0.000 0.194 205 E C 2.124 178.585 176.600 -0.233 0.000 0.988 205 E CA 1.053 57.600 56.400 0.245 0.000 0.811 205 E CB -0.084 29.918 29.700 0.503 0.000 0.746 205 E HN 0.817 nan 8.360 nan 0.000 0.466 206 Q N 0.468 119.827 119.800 -0.734 0.000 2.096 206 Q HA -0.256 4.079 4.340 -0.009 0.000 0.204 206 Q C 1.793 177.578 176.000 -0.357 0.000 0.982 206 Q CA 2.039 57.245 55.803 -0.995 0.000 0.850 206 Q CB 0.049 28.304 28.738 -0.806 0.000 0.901 206 Q HN 0.351 nan 8.270 nan 0.000 0.422 207 E N -0.723 119.335 120.200 -0.236 0.000 2.072 207 E HA -0.158 4.187 4.350 -0.009 0.000 0.191 207 E C 2.037 178.543 176.600 -0.156 0.000 0.985 207 E CA 1.432 57.741 56.400 -0.152 0.000 0.801 207 E CB 0.097 29.727 29.700 -0.117 0.000 0.750 207 E HN 0.192 nan 8.360 nan 0.000 0.452 208 V N 1.220 121.015 119.914 -0.199 0.000 2.407 208 V HA -0.263 3.852 4.120 -0.009 0.000 0.248 208 V C 2.238 178.247 176.094 -0.142 0.000 1.055 208 V CA 1.743 63.892 62.300 -0.253 0.000 1.049 208 V CB -0.668 30.837 31.823 -0.531 0.000 0.662 208 V HN 0.327 nan 8.190 nan 0.000 0.455 209 A N -0.017 122.770 122.820 -0.056 0.000 1.877 209 A HA -0.235 4.080 4.320 -0.009 0.000 0.216 209 A C 2.171 179.742 177.584 -0.022 0.000 1.186 209 A CA 1.840 53.891 52.037 0.023 0.000 0.620 209 A CB -0.471 18.661 19.000 0.219 0.000 0.822 209 A HN 0.619 nan 8.150 nan 0.000 0.443 210 E N -0.114 120.064 120.200 -0.037 0.000 2.077 210 E HA -0.131 4.214 4.350 -0.009 0.000 0.193 210 E C 2.202 178.762 176.600 -0.066 0.000 0.989 210 E CA 0.971 57.346 56.400 -0.041 0.000 0.800 210 E CB -0.324 29.350 29.700 -0.042 0.000 0.746 210 E HN 0.614 nan 8.360 nan 0.000 0.452 211 A N 1.251 124.019 122.820 -0.087 0.000 2.070 211 A HA -0.017 4.298 4.320 -0.009 0.000 0.220 211 A C 2.216 179.738 177.584 -0.102 0.000 1.159 211 A CA 1.406 53.386 52.037 -0.094 0.000 0.656 211 A CB -0.282 18.651 19.000 -0.112 0.000 0.800 211 A HN 0.260 nan 8.150 nan 0.000 0.453 212 A N -1.797 120.955 122.820 -0.113 0.000 2.275 212 A HA 0.444 4.759 4.320 -0.009 0.000 0.212 212 A C 1.579 179.095 177.584 -0.113 0.000 1.201 212 A CA 0.994 52.953 52.037 -0.131 0.000 0.843 212 A CB -0.811 18.084 19.000 -0.175 0.000 0.873 212 A HN 1.827 nan 8.150 nan 0.000 0.492 213 G N -1.013 107.734 108.800 -0.089 0.000 2.149 213 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.235 213 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.235 213 G C -0.059 174.793 174.900 -0.079 0.000 1.018 213 G CA 0.492 45.544 45.100 -0.082 0.000 0.728 213 G HN 0.421 nan 8.290 nan 0.000 0.508 214 M N -0.398 119.168 119.600 -0.058 0.000 2.528 214 M HA 0.541 5.016 4.480 -0.009 0.000 0.321 214 M C 0.780 177.071 176.300 -0.014 0.000 1.153 214 M CA -0.848 54.430 55.300 -0.036 0.000 0.951 214 M CB 1.816 34.425 32.600 0.013 0.000 1.705 214 M HN 0.130 nan 8.290 nan 0.000 0.451 215 R N 0.566 121.002 120.500 -0.106 0.000 2.637 215 R HA 0.360 4.695 4.340 -0.009 0.000 0.269 215 R C -1.305 175.112 176.300 0.196 0.000 1.089 215 R CA -0.273 55.777 56.100 -0.084 0.000 1.177 215 R CB 0.723 30.712 30.300 -0.519 0.000 1.091 215 R HN 0.558 nan 8.270 nan 0.000 0.540 216 Y N 1.101 121.500 120.300 0.166 0.000 2.409 216 Y HA 0.447 4.992 4.550 -0.009 0.000 0.343 216 Y C -1.557 174.553 175.900 0.349 0.000 0.973 216 Y CA -1.277 56.968 58.100 0.240 0.000 1.064 216 Y CB 1.283 39.834 38.460 0.152 0.000 1.207 216 Y HN 0.479 nan 8.280 nan 0.000 0.452 217 F N 6.292 125.950 119.950 -0.486 0.000 2.585 217 F HA 0.543 5.064 4.527 -0.010 0.000 0.319 217 F C -1.461 173.884 175.800 -0.759 0.000 1.165 217 F CA -0.785 56.900 58.000 -0.525 0.000 0.949 217 F CB 1.065 39.678 39.000 -0.645 0.000 1.218 217 F HN 0.533 nan 8.300 nan 0.000 0.453 218 R N 5.962 125.746 120.500 -1.193 0.000 2.346 218 R HA 0.733 5.068 4.340 -0.009 0.000 0.311 218 R C -1.735 174.092 176.300 -0.788 0.000 0.983 218 R CA -0.336 55.279 56.100 -0.809 0.000 0.880 218 R CB 0.788 30.854 30.300 -0.391 0.000 1.100 218 R HN 0.689 nan 8.270 nan 0.000 0.453 219 I N 3.967 124.216 120.570 -0.535 0.000 2.466 219 I HA 0.345 4.509 4.170 -0.009 0.000 0.279 219 I C -0.202 175.742 176.117 -0.289 0.000 1.033 219 I CA -0.888 60.163 61.300 -0.414 0.000 1.123 219 I CB 2.097 39.804 38.000 -0.489 0.000 1.237 219 I HN 0.796 nan 8.210 nan 0.000 0.460 220 A N 5.752 128.457 122.820 -0.192 0.000 3.030 220 A HA 0.579 4.894 4.320 -0.009 0.000 0.273 220 A C 0.691 178.204 177.584 -0.118 0.000 1.841 220 A CA -0.136 51.828 52.037 -0.122 0.000 1.479 220 A CB -0.556 18.397 19.000 -0.079 0.000 1.048 220 A HN 0.716 nan 8.150 nan 0.000 0.612 221 A N 1.970 124.705 122.820 -0.143 0.000 2.309 221 A HA 0.601 4.916 4.320 -0.009 0.000 0.298 221 A C 0.658 178.171 177.584 -0.118 0.000 1.165 221 A CA -0.268 51.696 52.037 -0.122 0.000 0.821 221 A CB 0.145 19.090 19.000 -0.093 0.000 1.102 221 A HN 0.532 nan 8.150 nan 0.000 0.500 222 T N 2.233 116.705 114.554 -0.137 0.000 2.870 222 T HA 0.133 4.477 4.350 -0.009 0.000 0.300 222 T C 0.182 174.836 174.700 -0.077 0.000 0.989 222 T CA 0.115 62.125 62.100 -0.150 0.000 1.139 222 T CB 0.303 68.983 68.868 -0.315 0.000 0.920 222 T HN 0.706 nan 8.240 nan 0.000 0.537 223 D N 1.114 121.511 120.400 -0.005 0.000 2.488 223 D HA -0.030 4.605 4.640 -0.009 0.000 0.238 223 D C 0.903 177.245 176.300 0.070 0.000 1.138 223 D CA 0.725 54.667 54.000 -0.098 0.000 0.873 223 D CB 0.198 40.876 40.800 -0.203 0.000 1.183 223 D HN 0.887 nan 8.370 nan 0.000 0.458 224 H N -1.417 117.717 119.070 0.106 0.000 3.863 224 H HA -0.222 4.327 4.556 -0.011 0.000 0.160 224 H C 0.296 175.627 175.328 0.004 0.000 0.870 224 H CA 1.113 57.196 56.048 0.058 0.000 1.247 224 H CB -1.514 28.380 29.762 0.221 0.000 0.921 224 H HN 0.267 nan 8.280 nan 0.000 0.421 225 V N -4.041 115.934 119.914 0.101 0.000 3.126 225 V HA 0.376 4.491 4.120 -0.009 0.000 0.314 225 V C 0.147 176.307 176.094 0.110 0.000 1.138 225 V CA -0.972 61.388 62.300 0.100 0.000 1.034 225 V CB 2.035 33.837 31.823 -0.036 0.000 1.075 225 V HN 0.352 nan 8.190 nan 0.000 0.442 226 W N 2.327 123.635 121.300 0.014 0.000 2.264 226 W HA 0.341 4.993 4.660 -0.013 0.000 0.331 226 W C -2.493 173.980 176.519 -0.077 0.000 1.364 226 W CA -1.196 56.112 57.345 -0.060 0.000 1.253 226 W CB 0.864 30.303 29.460 -0.035 0.000 1.215 226 W HN 0.502 nan 8.180 nan 0.000 0.561 227 P HA -0.062 nan 4.420 nan 0.000 0.266 227 P C -0.035 176.988 177.300 -0.462 0.000 1.193 227 P CA 0.696 63.370 63.100 -0.709 0.000 0.770 227 P CB 0.576 31.724 31.700 -0.921 0.000 0.836 228 T N 0.688 115.155 114.554 -0.146 0.000 2.788 228 T HA 0.188 4.532 4.350 -0.009 0.000 0.287 228 T C -1.845 172.950 174.700 0.159 0.000 1.007 228 T CA -1.504 60.617 62.100 0.035 0.000 1.005 228 T CB 0.064 68.945 68.868 0.021 0.000 1.012 228 T HN 0.166 nan 8.240 nan 0.000 0.530 229 P HA -0.045 nan 4.420 nan 0.000 0.218 229 P C 1.204 178.667 177.300 0.272 0.000 1.148 229 P CA 0.936 64.239 63.100 0.339 0.000 0.822 229 P CB 0.049 31.817 31.700 0.112 0.000 0.784 230 E N -0.690 119.602 120.200 0.153 0.000 2.047 230 E HA -0.159 4.186 4.350 -0.009 0.000 0.191 230 E C 1.748 178.423 176.600 0.125 0.000 0.987 230 E CA 1.280 57.752 56.400 0.121 0.000 0.799 230 E CB -1.063 28.678 29.700 0.069 0.000 0.752 230 E HN 0.371 nan 8.360 nan 0.000 0.449 231 N N 0.120 118.876 118.700 0.093 0.000 2.069 231 N HA -0.147 4.587 4.740 -0.009 0.000 0.191 231 N C 1.777 177.396 175.510 0.181 0.000 1.031 231 N CA 1.208 54.311 53.050 0.089 0.000 0.852 231 N CB -0.148 38.368 38.487 0.048 0.000 1.018 231 N HN 0.089 nan 8.380 nan 0.000 0.423 232 I N 0.864 121.519 120.570 0.142 0.000 2.286 232 I HA -0.194 3.970 4.170 -0.009 0.000 0.245 232 I C 1.460 177.711 176.117 0.223 0.000 1.104 232 I CA 0.933 62.290 61.300 0.096 0.000 1.397 232 I CB -0.288 37.548 38.000 -0.273 0.000 1.072 232 I HN 0.090 nan 8.210 nan 0.000 0.417 233 D N 0.760 121.328 120.400 0.280 0.000 2.123 233 D HA -0.216 4.419 4.640 -0.009 0.000 0.196 233 D C 2.186 178.620 176.300 0.224 0.000 0.992 233 D CA 1.155 55.305 54.000 0.251 0.000 0.833 233 D CB -0.284 40.651 40.800 0.225 0.000 0.954 233 D HN 0.226 nan 8.370 nan 0.000 0.455 234 R N -0.535 120.105 120.500 0.234 0.000 2.081 234 R HA -0.161 4.174 4.340 -0.009 0.000 0.235 234 R C 2.258 178.780 176.300 0.369 0.000 1.131 234 R CA 0.935 57.196 56.100 0.268 0.000 0.960 234 R CB -0.476 29.952 30.300 0.213 0.000 0.856 234 R HN 0.137 nan 8.270 nan 0.000 0.436 235 F N 1.362 121.455 119.950 0.237 0.000 2.102 235 F HA -0.137 4.386 4.527 -0.007 0.000 0.298 235 F C 1.762 177.730 175.800 0.280 0.000 1.105 235 F CA 1.447 59.620 58.000 0.288 0.000 1.239 235 F CB -0.394 38.791 39.000 0.308 0.000 0.991 235 F HN -0.011 nan 8.300 nan 0.000 0.474 236 L N -0.138 121.110 121.223 0.042 0.000 2.046 236 L HA -0.203 4.131 4.340 -0.009 0.000 0.208 236 L C 2.784 179.632 176.870 -0.035 0.000 1.077 236 L CA 1.261 56.044 54.840 -0.095 0.000 0.747 236 L CB -1.314 40.754 42.059 0.014 0.000 0.896 236 L HN 0.233 nan 8.230 nan 0.000 0.432 237 A N -0.187 122.670 122.820 0.062 0.000 1.933 237 A HA -0.256 4.059 4.320 -0.009 0.000 0.218 237 A C 2.192 179.776 177.584 0.001 0.000 1.175 237 A CA 1.462 53.535 52.037 0.060 0.000 0.628 237 A CB -0.779 18.291 19.000 0.117 0.000 0.814 237 A HN 0.453 nan 8.150 nan 0.000 0.444 238 F N -1.088 118.734 119.950 -0.213 0.000 2.113 238 F HA -0.186 4.335 4.527 -0.010 0.000 0.297 238 F C 2.138 177.664 175.800 -0.457 0.000 1.103 238 F CA 1.977 59.701 58.000 -0.460 0.000 1.248 238 F CB -0.420 38.084 39.000 -0.826 0.000 0.999 238 F HN 0.335 nan 8.300 nan 0.000 0.475 239 Y N 1.630 121.539 120.300 -0.651 0.000 2.165 239 Y HA -0.234 4.311 4.550 -0.009 0.000 0.286 239 Y C 2.499 178.100 175.900 -0.498 0.000 1.155 239 Y CA 2.009 59.671 58.100 -0.730 0.000 1.164 239 Y CB -0.458 37.557 38.460 -0.743 0.000 0.978 239 Y HN 0.001 nan 8.280 nan 0.000 0.513 240 R N -0.924 119.433 120.500 -0.237 0.000 2.105 240 R HA -0.129 4.206 4.340 -0.009 0.000 0.239 240 R C 1.810 177.953 176.300 -0.262 0.000 1.135 240 R CA 1.820 57.816 56.100 -0.173 0.000 0.967 240 R CB -0.690 29.581 30.300 -0.049 0.000 0.861 240 R HN 0.469 nan 8.270 nan 0.000 0.442 241 T N -1.811 112.554 114.554 -0.314 0.000 3.145 241 T HA 0.287 4.632 4.350 -0.009 0.000 0.255 241 T C 0.598 175.088 174.700 -0.349 0.000 1.039 241 T CA -0.275 61.668 62.100 -0.262 0.000 0.928 241 T CB -0.001 68.763 68.868 -0.173 0.000 1.029 241 T HN -0.049 nan 8.240 nan 0.000 0.554 242 L N 2.233 123.131 121.223 -0.541 0.000 2.426 242 L HA 0.366 4.701 4.340 -0.009 0.000 0.271 242 L C -1.874 174.807 176.870 -0.316 0.000 1.169 242 L CA -2.126 52.390 54.840 -0.540 0.000 0.836 242 L CB 0.244 41.834 42.059 -0.781 0.000 1.112 242 L HN 0.058 nan 8.230 nan 0.000 0.465 243 P HA -0.026 nan 4.420 nan 0.000 0.270 243 P C 0.122 177.363 177.300 -0.099 0.000 1.223 243 P CA -0.296 62.748 63.100 -0.093 0.000 0.785 243 P CB 0.495 32.186 31.700 -0.015 0.000 0.923 244 Q N 1.448 121.211 119.800 -0.062 0.000 2.135 244 Q HA -0.209 4.126 4.340 -0.009 0.000 0.204 244 Q C 0.515 176.535 176.000 0.034 0.000 0.981 244 Q CA 1.810 57.592 55.803 -0.036 0.000 0.856 244 Q CB -0.139 28.593 28.738 -0.010 0.000 0.902 244 Q HN 0.495 nan 8.270 nan 0.000 0.425 245 D N -0.412 120.018 120.400 0.050 0.000 2.336 245 D HA 0.160 4.795 4.640 -0.009 0.000 0.228 245 D C -0.292 176.072 176.300 0.106 0.000 1.120 245 D CA 0.100 54.155 54.000 0.091 0.000 0.839 245 D CB -0.110 40.720 40.800 0.050 0.000 0.932 245 D HN 0.276 nan 8.370 nan 0.000 0.509 246 A N 0.584 123.461 122.820 0.095 0.000 2.477 246 A HA 0.285 4.600 4.320 -0.009 0.000 0.246 246 A C -0.417 177.305 177.584 0.230 0.000 1.078 246 A CA -0.570 51.570 52.037 0.173 0.000 0.770 246 A CB 0.240 19.285 19.000 0.075 0.000 1.011 246 A HN 0.458 nan 8.150 nan 0.000 0.494 247 W N 4.583 125.975 121.300 0.152 0.000 2.429 247 W HA 0.539 5.192 4.660 -0.012 0.000 0.314 247 W C -1.857 174.778 176.519 0.193 0.000 1.062 247 W CA -0.925 56.515 57.345 0.159 0.000 1.211 247 W CB 1.112 30.633 29.460 0.101 0.000 1.305 247 W HN 0.528 nan 8.180 nan 0.000 0.476 248 L N 6.459 127.676 121.223 -0.011 0.000 2.265 248 L HA 0.143 4.478 4.340 -0.009 0.000 0.289 248 L C -0.371 176.503 176.870 0.006 0.000 1.033 248 L CA -0.794 54.024 54.840 -0.038 0.000 0.814 248 L CB 1.027 42.871 42.059 -0.358 0.000 1.203 248 L HN 0.380 nan 8.230 nan 0.000 0.423 249 H N 3.752 122.907 119.070 0.142 0.000 2.685 249 H HA 0.415 4.965 4.556 -0.010 0.000 0.286 249 H C -0.930 174.467 175.328 0.115 0.000 1.102 249 H CA -0.449 55.756 56.048 0.262 0.000 1.254 249 H CB 0.305 30.293 29.762 0.376 0.000 1.397 249 H HN 0.237 nan 8.280 nan 0.000 0.473 250 F N 3.983 123.824 119.950 -0.180 0.000 2.375 250 F HA 0.314 4.836 4.527 -0.009 0.000 0.333 250 F C 0.518 176.241 175.800 -0.129 0.000 1.104 250 F CA -0.046 57.873 58.000 -0.136 0.000 1.149 250 F CB 0.823 39.753 39.000 -0.117 0.000 1.190 250 F HN 0.757 nan 8.300 nan 0.000 0.533 251 H N -0.266 118.887 119.070 0.138 0.000 3.068 251 H HA 0.614 5.163 4.556 -0.010 0.000 0.342 251 H C -1.015 174.338 175.328 0.043 0.000 1.284 251 H CA -1.565 54.563 56.048 0.133 0.000 1.181 251 H CB 0.833 30.783 29.762 0.313 0.000 1.898 251 H HN 0.779 nan 8.280 nan 0.000 0.540 252 C N 1.642 120.942 119.300 -0.000 0.000 4.212 252 C HA 0.623 5.078 4.460 -0.009 0.000 0.235 252 C C 1.460 176.465 174.990 0.025 0.000 3.607 252 C CA 0.347 59.302 59.018 -0.106 0.000 1.820 252 C CB 0.909 28.591 27.740 -0.097 0.000 4.340 252 C HN 1.019 nan 8.230 nan 0.000 0.498 253 E N 1.140 121.319 120.200 -0.035 0.000 2.079 253 E HA 0.260 4.605 4.350 -0.009 0.000 0.191 253 E C 1.917 178.525 176.600 0.013 0.000 0.961 253 E CA 1.575 57.956 56.400 -0.033 0.000 0.823 253 E CB -0.462 29.206 29.700 -0.053 0.000 0.789 253 E HN 0.749 nan 8.360 nan 0.000 0.459 254 A N -0.519 122.316 122.820 0.024 0.000 2.147 254 A HA 0.400 4.715 4.320 -0.009 0.000 0.211 254 A C 1.744 179.385 177.584 0.095 0.000 1.160 254 A CA 0.823 52.894 52.037 0.057 0.000 0.781 254 A CB -0.417 18.616 19.000 0.056 0.000 0.842 254 A HN 0.612 nan 8.150 nan 0.000 0.475 255 G N -1.699 107.159 108.800 0.096 0.000 2.137 255 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.237 255 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.237 255 G C 0.634 175.602 174.900 0.114 0.000 1.002 255 G CA 0.547 45.726 45.100 0.132 0.000 0.702 255 G HN 0.701 nan 8.290 nan 0.000 0.515 256 V N -0.205 119.760 119.914 0.085 0.000 3.050 256 V HA 0.431 4.545 4.120 -0.009 0.000 0.223 256 V C 2.865 178.985 176.094 0.044 0.000 1.162 256 V CA 2.045 64.404 62.300 0.098 0.000 1.247 256 V CB -1.024 30.874 31.823 0.125 0.000 1.125 256 V HN 0.521 nan 8.190 nan 0.000 0.508 257 G N 0.303 109.076 108.800 -0.045 0.000 2.575 257 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.215 257 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.215 257 G C 1.643 176.567 174.900 0.039 0.000 1.262 257 G CA 1.012 46.057 45.100 -0.091 0.000 0.807 257 G HN 0.368 nan 8.290 nan 0.000 0.567 258 R N -0.407 120.083 120.500 -0.017 0.000 2.081 258 R HA -0.037 4.298 4.340 -0.009 0.000 0.235 258 R C 2.928 179.233 176.300 0.009 0.000 1.131 258 R CA 1.698 57.785 56.100 -0.022 0.000 0.960 258 R CB -0.756 29.514 30.300 -0.050 0.000 0.856 258 R HN 0.314 nan 8.270 nan 0.000 0.436 259 T N 0.197 114.755 114.554 0.006 0.000 2.684 259 T HA -0.145 4.199 4.350 -0.009 0.000 0.267 259 T C 1.821 176.491 174.700 -0.049 0.000 1.036 259 T CA 2.001 64.101 62.100 -0.000 0.000 1.148 259 T CB -0.299 68.608 68.868 0.065 0.000 0.863 259 T HN 0.345 nan 8.240 nan 0.000 0.436 260 T N 1.870 116.459 114.554 0.057 0.000 2.821 260 T HA 0.050 4.394 4.350 -0.009 0.000 0.267 260 T C 2.390 177.105 174.700 0.025 0.000 1.046 260 T CA 0.977 63.146 62.100 0.114 0.000 1.139 260 T CB -0.526 68.515 68.868 0.289 0.000 0.871 260 T HN 0.418 nan 8.240 nan 0.000 0.454 261 A N 1.175 123.969 122.820 -0.043 0.000 1.883 261 A HA -0.063 4.252 4.320 -0.009 0.000 0.217 261 A C 1.956 179.059 177.584 -0.803 0.000 1.186 261 A CA 1.509 53.225 52.037 -0.535 0.000 0.624 261 A CB -1.053 17.502 19.000 -0.741 0.000 0.822 261 A HN 0.482 nan 8.150 nan 0.000 0.444 262 F N -0.685 118.799 119.950 -0.777 0.000 2.259 262 F HA -0.046 4.475 4.527 -0.010 0.000 0.298 262 F C 2.528 177.646 175.800 -1.137 0.000 1.088 262 F CA 1.342 58.647 58.000 -1.159 0.000 1.358 262 F CB -0.382 37.718 39.000 -1.500 0.000 1.040 262 F HN 0.101 nan 8.300 nan 0.000 0.505 263 M N -0.797 118.350 119.600 -0.755 0.000 2.117 263 M HA -0.197 4.278 4.480 -0.009 0.000 0.262 263 M C 2.190 178.358 176.300 -0.219 0.000 1.065 263 M CA 1.212 56.260 55.300 -0.420 0.000 1.114 263 M CB -0.579 31.920 32.600 -0.169 0.000 1.361 263 M HN -0.022 nan 8.290 nan 0.000 0.408 264 V N 0.535 120.321 119.914 -0.213 0.000 2.295 264 V HA -0.292 3.823 4.120 -0.009 0.000 0.246 264 V C 2.352 178.366 176.094 -0.133 0.000 1.049 264 V CA 1.856 64.085 62.300 -0.118 0.000 1.024 264 V CB -0.483 31.282 31.823 -0.098 0.000 0.648 264 V HN 0.499 nan 8.190 nan 0.000 0.447 265 M N -0.601 118.801 119.600 -0.330 0.000 2.108 265 M HA -0.192 4.283 4.480 -0.009 0.000 0.261 265 M C 2.221 178.495 176.300 -0.044 0.000 1.066 265 M CA 2.247 57.362 55.300 -0.308 0.000 1.107 265 M CB -0.795 31.285 32.600 -0.868 0.000 1.356 265 M HN 0.376 nan 8.290 nan 0.000 0.406 266 T N -0.255 114.279 114.554 -0.033 0.000 2.746 266 T HA -0.163 4.182 4.350 -0.009 0.000 0.267 266 T C 1.466 176.203 174.700 0.061 0.000 1.039 266 T CA 1.513 63.682 62.100 0.114 0.000 1.142 266 T CB -0.380 68.682 68.868 0.324 0.000 0.866 266 T HN 0.354 nan 8.240 nan 0.000 0.444 267 D N 0.992 121.417 120.400 0.041 0.000 2.104 267 D HA -0.057 4.578 4.640 -0.009 0.000 0.194 267 D C 2.126 178.463 176.300 0.063 0.000 0.994 267 D CA 1.167 55.197 54.000 0.050 0.000 0.830 267 D CB -0.221 40.606 40.800 0.046 0.000 0.959 267 D HN 0.358 nan 8.370 nan 0.000 0.452 268 M N -0.385 119.268 119.600 0.088 0.000 2.086 268 M HA -0.141 4.333 4.480 -0.009 0.000 0.261 268 M C 2.490 178.805 176.300 0.025 0.000 1.067 268 M CA 0.984 56.351 55.300 0.113 0.000 1.116 268 M CB -0.254 32.471 32.600 0.209 0.000 1.348 268 M HN 0.034 nan 8.290 nan 0.000 0.407 269 L N -0.064 121.147 121.223 -0.021 0.000 2.012 269 L HA -0.234 4.101 4.340 -0.009 0.000 0.210 269 L C 2.590 179.436 176.870 -0.040 0.000 1.073 269 L CA 1.490 56.242 54.840 -0.148 0.000 0.748 269 L CB -0.506 41.237 42.059 -0.527 0.000 0.891 269 L HN 0.286 nan 8.230 nan 0.000 0.431 270 K N -0.474 119.939 120.400 0.022 0.000 2.228 270 K HA -0.016 4.299 4.320 -0.009 0.000 0.202 270 K C 0.172 176.803 176.600 0.053 0.000 1.051 270 K CA 0.671 57.020 56.287 0.103 0.000 0.960 270 K CB 0.348 32.930 32.500 0.137 0.000 0.743 270 K HN 0.263 nan 8.250 nan 0.000 0.458 271 N N 1.106 119.830 118.700 0.039 0.000 2.757 271 N HA 0.108 4.843 4.740 -0.009 0.000 0.296 271 N C -2.371 173.161 175.510 0.038 0.000 1.874 271 N CA -0.989 52.082 53.050 0.034 0.000 0.885 271 N CB 1.501 40.010 38.487 0.037 0.000 1.242 271 N HN 0.125 nan 8.380 nan 0.000 0.488 272 P HA -0.139 nan 4.420 nan 0.000 0.221 272 P C 1.161 178.456 177.300 -0.007 0.000 1.145 272 P CA 1.178 64.258 63.100 -0.034 0.000 0.795 272 P CB 0.303 31.961 31.700 -0.070 0.000 0.775 273 S N -1.688 114.022 115.700 0.016 0.000 2.562 273 S HA 0.068 4.533 4.470 -0.009 0.000 0.221 273 S C 0.868 175.509 174.600 0.068 0.000 0.975 273 S CA -0.286 57.932 58.200 0.030 0.000 0.918 273 S CB -0.905 62.304 63.200 0.016 0.000 0.772 273 S HN -0.108 nan 8.310 nan 0.000 0.531 274 V N 3.840 123.808 119.914 0.091 0.000 2.583 274 V HA 0.363 4.478 4.120 -0.009 0.000 0.287 274 V C 0.905 177.097 176.094 0.163 0.000 1.051 274 V CA -0.384 61.981 62.300 0.107 0.000 1.010 274 V CB 1.052 32.931 31.823 0.094 0.000 0.988 274 V HN 0.649 nan 8.190 nan 0.000 0.478 275 S N 4.754 120.522 115.700 0.113 0.000 2.584 275 S HA 0.137 4.602 4.470 -0.009 0.000 0.270 275 S C 0.941 175.524 174.600 -0.029 0.000 1.346 275 S CA -0.343 57.900 58.200 0.071 0.000 1.018 275 S CB 0.705 63.923 63.200 0.031 0.000 0.899 275 S HN 0.608 nan 8.310 nan 0.000 0.542 276 L N 1.577 122.607 121.223 -0.322 0.000 2.012 276 L HA -0.047 4.287 4.340 -0.009 0.000 0.210 276 L C 2.544 179.329 176.870 -0.142 0.000 1.073 276 L CA 2.181 56.729 54.840 -0.487 0.000 0.748 276 L CB -1.125 40.467 42.059 -0.778 0.000 0.891 276 L HN 0.987 nan 8.230 nan 0.000 0.431 277 K N -0.842 119.509 120.400 -0.081 0.000 2.032 277 K HA -0.218 4.097 4.320 -0.009 0.000 0.209 277 K C 1.830 178.514 176.600 0.140 0.000 1.048 277 K CA 1.904 58.211 56.287 0.035 0.000 0.927 277 K CB -0.203 32.228 32.500 -0.113 0.000 0.712 277 K HN 0.402 nan 8.250 nan 0.000 0.441 278 D N 0.724 121.189 120.400 0.108 0.000 2.097 278 D HA -0.153 4.481 4.640 -0.009 0.000 0.195 278 D C 1.989 178.396 176.300 0.178 0.000 0.989 278 D CA 0.961 55.065 54.000 0.173 0.000 0.827 278 D CB -0.071 40.804 40.800 0.126 0.000 0.966 278 D HN 0.200 nan 8.370 nan 0.000 0.456 279 I N 1.070 121.715 120.570 0.126 0.000 2.163 279 I HA -0.236 3.929 4.170 -0.009 0.000 0.243 279 I C 2.596 178.797 176.117 0.140 0.000 1.085 279 I CA 0.892 62.263 61.300 0.118 0.000 1.347 279 I CB -1.028 37.032 38.000 0.101 0.000 1.044 279 I HN 0.069 nan 8.210 nan 0.000 0.408 280 L N -0.963 120.345 121.223 0.143 0.000 2.017 280 L HA -0.249 4.085 4.340 -0.009 0.000 0.208 280 L C 2.740 179.783 176.870 0.288 0.000 1.073 280 L CA 1.623 56.536 54.840 0.122 0.000 0.745 280 L CB -0.979 41.071 42.059 -0.016 0.000 0.894 280 L HN 0.133 nan 8.230 nan 0.000 0.432 281 Y N 0.762 121.206 120.300 0.240 0.000 2.145 281 Y HA -0.261 4.292 4.550 0.004 0.000 0.286 281 Y C 2.998 179.010 175.900 0.187 0.000 1.145 281 Y CA 1.759 60.016 58.100 0.261 0.000 1.148 281 Y CB -0.151 38.464 38.460 0.258 0.000 0.981 281 Y HN 0.174 nan 8.280 nan 0.000 0.507 282 R N -0.158 120.526 120.500 0.307 0.000 2.092 282 R HA -0.150 4.185 4.340 -0.009 0.000 0.231 282 R C 1.717 178.088 176.300 0.118 0.000 1.119 282 R CA 1.365 57.570 56.100 0.174 0.000 0.970 282 R CB -0.542 29.835 30.300 0.129 0.000 0.864 282 R HN 0.270 nan 8.270 nan 0.000 0.440 283 Q N 0.495 120.371 119.800 0.126 0.000 2.167 283 Q HA -0.169 4.166 4.340 -0.009 0.000 0.202 283 Q C 1.886 177.939 176.000 0.089 0.000 0.970 283 Q CA 1.774 57.632 55.803 0.092 0.000 0.855 283 Q CB -0.381 28.411 28.738 0.090 0.000 0.911 283 Q HN 0.611 nan 8.270 nan 0.000 0.438 284 H N 1.047 120.119 119.070 0.004 0.000 2.333 284 H HA 0.012 4.540 4.556 -0.046 0.000 0.302 284 H C 1.377 176.680 175.328 -0.041 0.000 1.075 284 H CA 1.719 57.719 56.048 -0.080 0.000 1.348 284 H CB 0.202 29.857 29.762 -0.178 0.000 1.393 284 H HN 0.218 nan 8.280 nan 0.000 0.509 285 E N 0.145 120.216 120.200 -0.216 0.000 2.418 285 E HA -0.026 4.319 4.350 -0.009 0.000 0.197 285 E C 1.681 178.201 176.600 -0.133 0.000 1.026 285 E CA 0.869 57.122 56.400 -0.246 0.000 0.862 285 E CB 0.019 29.695 29.700 -0.040 0.000 0.799 285 E HN 0.769 nan 8.360 nan 0.000 0.518 286 I N -3.881 116.648 120.570 -0.068 0.000 3.684 286 I HA 0.318 4.482 4.170 -0.009 0.000 0.304 286 I C 1.137 177.230 176.117 -0.040 0.000 1.278 286 I CA 0.457 61.738 61.300 -0.032 0.000 1.272 286 I CB 0.325 38.328 38.000 0.005 0.000 1.029 286 I HN 0.036 nan 8.210 nan 0.000 0.458 287 G N 0.716 109.465 108.800 -0.086 0.000 2.164 287 G HA2 -0.083 3.872 3.960 -0.009 0.000 0.154 287 G HA3 -0.083 3.872 3.960 -0.009 0.000 0.154 287 G C 0.283 175.198 174.900 0.025 0.000 1.014 287 G CA -0.413 44.664 45.100 -0.038 0.000 0.683 287 G HN 0.759 nan 8.290 nan 0.000 0.500 288 G N -0.780 108.042 108.800 0.037 0.000 2.753 288 G HA2 0.670 4.625 3.960 -0.009 0.000 0.285 288 G HA3 0.670 4.625 3.960 -0.009 0.000 0.285 288 G C -0.206 174.816 174.900 0.203 0.000 1.344 288 G CA -0.940 44.234 45.100 0.124 0.000 1.050 288 G HN 0.555 nan 8.290 nan 0.000 0.532 289 F N -0.594 119.346 119.950 -0.018 0.000 2.444 289 F HA 0.445 4.972 4.527 -0.000 0.000 0.331 289 F C -0.186 175.336 175.800 -0.463 0.000 1.167 289 F CA -0.577 57.289 58.000 -0.222 0.000 1.262 289 F CB 0.812 39.581 39.000 -0.384 0.000 1.196 289 F HN 0.375 nan 8.300 nan 0.000 0.583 290 Y N 5.044 124.172 120.300 -1.953 0.000 2.353 290 Y HA 0.225 4.774 4.550 -0.002 0.000 0.340 290 Y C -0.734 174.435 175.900 -1.219 0.000 0.972 290 Y CA -0.592 56.486 58.100 -1.703 0.000 1.157 290 Y CB 0.406 37.295 38.460 -2.617 0.000 1.157 290 Y HN 0.668 nan 8.280 nan 0.000 0.495 291 Y N 4.520 124.247 120.300 -0.953 0.000 2.532 291 Y HA 0.299 4.851 4.550 0.004 0.000 0.283 291 Y C 1.164 176.730 175.900 -0.558 0.000 1.181 291 Y CA -0.231 57.619 58.100 -0.417 0.000 1.256 291 Y CB 0.339 38.732 38.460 -0.111 0.000 1.112 291 Y HN 0.761 nan 8.280 nan 0.000 0.521 292 G N -0.175 107.948 108.800 -1.128 0.000 2.613 292 G HA2 0.270 4.225 3.960 -0.009 0.000 0.303 292 G HA3 0.270 4.225 3.960 -0.009 0.000 0.303 292 G C -0.941 174.015 174.900 0.093 0.000 1.312 292 G CA -0.686 44.126 45.100 -0.481 0.000 1.036 292 G HN 0.154 nan 8.290 nan 0.000 0.513 293 E N -0.626 119.699 120.200 0.208 0.000 2.384 293 E HA 0.405 4.750 4.350 -0.009 0.000 0.266 293 E C -0.621 176.205 176.600 0.377 0.000 1.012 293 E CA 0.519 57.047 56.400 0.213 0.000 0.901 293 E CB 0.503 30.262 29.700 0.100 0.000 0.967 293 E HN 0.383 nan 8.360 nan 0.000 0.435 294 F N 0.911 120.919 119.950 0.097 0.000 2.741 294 F HA 0.553 5.086 4.527 0.010 0.000 0.313 294 F C -2.869 172.888 175.800 -0.072 0.000 1.153 294 F CA -2.811 55.213 58.000 0.041 0.000 0.931 294 F CB 0.602 39.710 39.000 0.180 0.000 1.335 294 F HN 0.131 nan 8.300 nan 0.000 0.460 295 P HA 0.336 nan 4.420 nan 0.000 0.271 295 P C -0.437 176.587 177.300 -0.459 0.000 1.380 295 P CA 0.201 63.068 63.100 -0.388 0.000 0.992 295 P CB 0.204 31.658 31.700 -0.410 0.000 1.230 296 I N 3.715 123.862 120.570 -0.705 0.000 2.598 296 I HA 0.050 4.215 4.170 -0.009 0.000 0.284 296 I C 0.843 176.827 176.117 -0.222 0.000 1.140 296 I CA 0.531 61.490 61.300 -0.568 0.000 1.420 296 I CB 0.178 37.885 38.000 -0.488 0.000 1.387 296 I HN 0.143 nan 8.210 nan 0.000 0.553 297 K N 4.951 125.284 120.400 -0.111 0.000 2.541 297 K HA 0.467 4.782 4.320 -0.009 0.000 0.250 297 K C -0.772 175.808 176.600 -0.034 0.000 0.950 297 K CA -0.737 55.513 56.287 -0.062 0.000 0.805 297 K CB 2.194 34.668 32.500 -0.044 0.000 1.166 297 K HN 0.669 nan 8.250 nan 0.000 0.430 298 T N -0.687 113.854 114.554 -0.021 0.000 2.908 298 T HA 0.449 4.793 4.350 -0.009 0.000 0.290 298 T C -0.075 174.623 174.700 -0.002 0.000 1.034 298 T CA -1.147 60.948 62.100 -0.008 0.000 1.010 298 T CB 1.564 70.425 68.868 -0.012 0.000 1.068 298 T HN 0.273 nan 8.240 nan 0.000 0.481 299 K N 0.921 121.324 120.400 0.005 0.000 2.187 299 K HA 0.127 4.442 4.320 -0.009 0.000 0.247 299 K C 0.730 177.349 176.600 0.031 0.000 1.019 299 K CA -0.629 55.670 56.287 0.020 0.000 0.893 299 K CB 0.328 32.847 32.500 0.032 0.000 1.025 299 K HN 0.598 nan 8.250 nan 0.000 0.500 300 D N 1.539 121.966 120.400 0.045 0.000 2.117 300 D HA -0.167 4.468 4.640 -0.009 0.000 0.197 300 D C 1.512 177.863 176.300 0.086 0.000 0.987 300 D CA 1.602 55.635 54.000 0.056 0.000 0.829 300 D CB 0.071 40.902 40.800 0.052 0.000 0.961 300 D HN 0.519 nan 8.370 nan 0.000 0.460 301 K N 0.318 120.783 120.400 0.108 0.000 2.555 301 K HA -0.034 4.281 4.320 -0.009 0.000 0.193 301 K C 0.415 177.138 176.600 0.204 0.000 1.032 301 K CA 0.869 57.253 56.287 0.162 0.000 1.004 301 K CB 0.361 32.973 32.500 0.187 0.000 0.804 301 K HN -0.137 nan 8.250 nan 0.000 0.496 302 D N 0.934 121.384 120.400 0.084 0.000 2.479 302 D HA 0.013 4.648 4.640 -0.009 0.000 0.218 302 D C 0.976 177.140 176.300 -0.227 0.000 1.177 302 D CA 0.211 54.143 54.000 -0.114 0.000 0.830 302 D CB 0.881 41.610 40.800 -0.120 0.000 1.014 302 D HN 0.309 nan 8.370 nan 0.000 0.503 303 S N 0.212 115.905 115.700 -0.011 0.000 2.442 303 S HA -0.138 4.327 4.470 -0.009 0.000 0.236 303 S C 1.968 176.594 174.600 0.042 0.000 1.007 303 S CA 0.185 58.393 58.200 0.014 0.000 0.965 303 S CB -0.798 62.444 63.200 0.071 0.000 0.773 303 S HN 0.557 nan 8.310 nan 0.000 0.504 304 W N 2.110 123.462 121.300 0.086 0.000 2.465 304 W HA 0.099 4.758 4.660 -0.002 0.000 0.268 304 W C 1.156 177.802 176.519 0.212 0.000 1.242 304 W CA 0.657 58.078 57.345 0.126 0.000 1.248 304 W CB -0.645 28.883 29.460 0.112 0.000 1.118 304 W HN 0.303 nan 8.180 nan 0.000 0.587 305 K N 0.775 120.781 120.400 -0.657 0.000 2.217 305 K HA -0.070 4.244 4.320 -0.009 0.000 0.202 305 K C 2.159 178.763 176.600 0.007 0.000 1.051 305 K CA 1.938 57.897 56.287 -0.547 0.000 0.952 305 K CB -0.394 31.655 32.500 -0.753 0.000 0.736 305 K HN -0.036 nan 8.250 nan 0.000 0.453 306 T N 2.382 116.979 114.554 0.072 0.000 2.592 306 T HA -0.262 4.082 4.350 -0.009 0.000 0.267 306 T C 1.772 176.554 174.700 0.137 0.000 1.060 306 T CA 2.239 64.429 62.100 0.150 0.000 1.167 306 T CB -0.298 68.604 68.868 0.056 0.000 0.863 306 T HN 0.457 nan 8.240 nan 0.000 0.431 307 K N 0.361 120.778 120.400 0.027 0.000 2.283 307 K HA -0.087 4.228 4.320 -0.009 0.000 0.202 307 K C 1.860 178.465 176.600 0.010 0.000 1.048 307 K CA 1.384 57.659 56.287 -0.020 0.000 0.948 307 K CB -0.505 31.896 32.500 -0.165 0.000 0.742 307 K HN 0.430 nan 8.250 nan 0.000 0.458 308 Y N -0.138 120.283 120.300 0.202 0.000 2.314 308 Y HA -0.107 4.436 4.550 -0.011 0.000 0.293 308 Y C 1.795 177.768 175.900 0.121 0.000 1.129 308 Y CA 0.763 58.962 58.100 0.166 0.000 1.201 308 Y CB -0.134 38.401 38.460 0.126 0.000 0.999 308 Y HN -0.046 nan 8.280 nan 0.000 0.541 309 Y N 0.029 120.500 120.300 0.286 0.000 2.200 309 Y HA -0.171 4.378 4.550 -0.001 0.000 0.290 309 Y C 2.329 178.359 175.900 0.217 0.000 1.137 309 Y CA 1.079 59.346 58.100 0.278 0.000 1.163 309 Y CB -0.392 38.225 38.460 0.261 0.000 0.988 309 Y HN -0.033 nan 8.280 nan 0.000 0.518 310 R N -0.133 120.538 120.500 0.285 0.000 2.092 310 R HA -0.172 4.163 4.340 -0.009 0.000 0.231 310 R C 2.170 178.539 176.300 0.115 0.000 1.119 310 R CA 1.456 57.651 56.100 0.157 0.000 0.970 310 R CB -0.315 30.043 30.300 0.097 0.000 0.864 310 R HN 0.434 nan 8.270 nan 0.000 0.440 311 E N 1.481 121.749 120.200 0.113 0.000 2.077 311 E HA -0.195 4.150 4.350 -0.009 0.000 0.193 311 E C 1.576 178.133 176.600 -0.072 0.000 0.989 311 E CA 1.223 57.599 56.400 -0.040 0.000 0.800 311 E CB 0.188 29.825 29.700 -0.105 0.000 0.746 311 E HN 0.211 nan 8.360 nan 0.000 0.452 312 K N 0.189 120.653 120.400 0.107 0.000 2.097 312 K HA -0.119 4.195 4.320 -0.009 0.000 0.206 312 K C 2.217 178.809 176.600 -0.013 0.000 1.049 312 K CA 1.263 57.609 56.287 0.099 0.000 0.933 312 K CB -0.118 32.666 32.500 0.474 0.000 0.717 312 K HN 0.246 nan 8.250 nan 0.000 0.442 313 I N 0.541 121.191 120.570 0.132 0.000 2.226 313 I HA -0.277 3.888 4.170 -0.009 0.000 0.245 313 I C 2.226 178.309 176.117 -0.057 0.000 1.100 313 I CA 1.038 62.392 61.300 0.090 0.000 1.374 313 I CB -0.179 37.898 38.000 0.129 0.000 1.057 313 I HN -0.069 nan 8.210 nan 0.000 0.413 314 V N 0.331 120.189 119.914 -0.092 0.000 2.358 314 V HA -0.256 3.858 4.120 -0.009 0.000 0.246 314 V C 2.444 178.408 176.094 -0.217 0.000 1.047 314 V CA 1.430 63.660 62.300 -0.116 0.000 1.035 314 V CB -0.367 31.398 31.823 -0.097 0.000 0.658 314 V HN 0.356 nan 8.190 nan 0.000 0.452 315 M N -1.138 118.181 119.600 -0.469 0.000 2.229 315 M HA -0.048 4.427 4.480 -0.009 0.000 0.264 315 M C 2.184 178.035 176.300 -0.748 0.000 1.063 315 M CA 1.502 56.334 55.300 -0.780 0.000 1.114 315 M CB -0.915 30.611 32.600 -1.790 0.000 1.387 315 M HN 0.221 nan 8.290 nan 0.000 0.420 316 I N 0.418 120.574 120.570 -0.690 0.000 2.208 316 I HA -0.267 3.898 4.170 -0.009 0.000 0.245 316 I C 2.085 178.171 176.117 -0.052 0.000 1.097 316 I CA 1.539 62.633 61.300 -0.345 0.000 1.363 316 I CB -0.880 36.976 38.000 -0.239 0.000 1.051 316 I HN 0.384 nan 8.210 nan 0.000 0.413 317 E N -0.027 120.144 120.200 -0.048 0.000 2.077 317 E HA -0.285 4.060 4.350 -0.009 0.000 0.193 317 E C 2.116 178.816 176.600 0.168 0.000 0.989 317 E CA 1.069 57.503 56.400 0.058 0.000 0.800 317 E CB -0.072 29.643 29.700 0.025 0.000 0.746 317 E HN 0.329 nan 8.360 nan 0.000 0.452 318 Q N -0.058 119.837 119.800 0.158 0.000 2.167 318 Q HA -0.145 4.190 4.340 -0.009 0.000 0.202 318 Q C 1.659 177.929 176.000 0.452 0.000 0.970 318 Q CA 1.152 57.161 55.803 0.343 0.000 0.855 318 Q CB -0.213 28.746 28.738 0.369 0.000 0.911 318 Q HN 0.288 nan 8.270 nan 0.000 0.438 319 F N -0.796 119.258 119.950 0.173 0.000 2.186 319 F HA -0.163 4.359 4.527 -0.008 0.000 0.299 319 F C 1.872 177.698 175.800 0.043 0.000 1.090 319 F CA 1.314 59.298 58.000 -0.027 0.000 1.307 319 F CB -0.437 38.398 39.000 -0.274 0.000 1.019 319 F HN 0.230 nan 8.300 nan 0.000 0.489 320 Y N 0.999 121.305 120.300 0.010 0.000 2.165 320 Y HA -0.286 4.260 4.550 -0.007 0.000 0.286 320 Y C 2.829 178.651 175.900 -0.129 0.000 1.155 320 Y CA 2.286 60.350 58.100 -0.060 0.000 1.164 320 Y CB -0.482 37.984 38.460 0.010 0.000 0.978 320 Y HN 0.045 nan 8.280 nan 0.000 0.513 321 R N -0.987 119.541 120.500 0.046 0.000 2.081 321 R HA -0.265 4.069 4.340 -0.009 0.000 0.235 321 R C 2.258 178.346 176.300 -0.353 0.000 1.131 321 R CA 1.859 57.940 56.100 -0.032 0.000 0.960 321 R CB -0.905 29.533 30.300 0.230 0.000 0.856 321 R HN 0.555 nan 8.270 nan 0.000 0.436 322 Y N 0.718 120.599 120.300 -0.698 0.000 2.128 322 Y HA -0.241 4.303 4.550 -0.009 0.000 0.284 322 Y C 1.970 177.386 175.900 -0.807 0.000 1.154 322 Y CA 1.892 59.262 58.100 -1.218 0.000 1.149 322 Y CB -0.431 37.450 38.460 -0.965 0.000 0.976 322 Y HN -0.122 nan 8.280 nan 0.000 0.505 323 V N 0.701 120.164 119.914 -0.752 0.000 2.343 323 V HA -0.318 3.797 4.120 -0.009 0.000 0.247 323 V C 2.377 178.146 176.094 -0.541 0.000 1.051 323 V CA 2.196 64.147 62.300 -0.582 0.000 1.036 323 V CB -0.682 30.842 31.823 -0.499 0.000 0.654 323 V HN 0.439 nan 8.190 nan 0.000 0.451 324 Q N -0.152 119.295 119.800 -0.589 0.000 2.167 324 Q HA -0.164 4.170 4.340 -0.009 0.000 0.202 324 Q C 2.031 177.797 176.000 -0.390 0.000 0.970 324 Q CA 1.342 56.866 55.803 -0.464 0.000 0.855 324 Q CB -0.199 28.275 28.738 -0.441 0.000 0.911 324 Q HN 0.725 nan 8.270 nan 0.000 0.438 325 E N -0.175 119.758 120.200 -0.445 0.000 2.474 325 E HA 0.064 4.409 4.350 -0.009 0.000 0.194 325 E C 0.806 177.137 176.600 -0.449 0.000 1.041 325 E CA -0.073 56.120 56.400 -0.346 0.000 0.874 325 E CB 0.343 29.926 29.700 -0.195 0.000 0.914 325 E HN 0.294 nan 8.360 nan 0.000 0.498 326 N N 0.769 119.049 118.700 -0.699 0.000 2.159 326 N HA 0.034 4.769 4.740 -0.009 0.000 0.217 326 N C 1.344 176.227 175.510 -1.046 0.000 1.223 326 N CA -0.017 52.572 53.050 -0.770 0.000 0.896 326 N CB 0.639 38.527 38.487 -0.998 0.000 1.064 326 N HN 0.176 nan 8.380 nan 0.000 0.518 327 R N 0.814 120.762 120.500 -0.921 0.000 2.093 327 R HA 0.196 4.531 4.340 -0.009 0.000 0.224 327 R C 1.960 177.915 176.300 -0.575 0.000 1.101 327 R CA 1.049 56.560 56.100 -0.981 0.000 0.979 327 R CB -0.396 29.606 30.300 -0.497 0.000 0.877 327 R HN -0.078 nan 8.270 nan 0.000 0.441 328 A N 2.634 125.220 122.820 -0.390 0.000 1.948 328 A HA -0.215 4.100 4.320 -0.009 0.000 0.220 328 A C 1.453 178.902 177.584 -0.224 0.000 1.177 328 A CA 1.885 53.774 52.037 -0.247 0.000 0.636 328 A CB -0.514 18.377 19.000 -0.182 0.000 0.815 328 A HN 0.687 nan 8.150 nan 0.000 0.449 329 D N -2.490 117.752 120.400 -0.264 0.000 2.342 329 D HA 0.327 4.962 4.640 -0.009 0.000 0.221 329 D C 0.936 177.122 176.300 -0.189 0.000 1.101 329 D CA 0.569 54.461 54.000 -0.180 0.000 0.837 329 D CB -0.680 40.044 40.800 -0.127 0.000 0.938 329 D HN 0.828 nan 8.370 nan 0.000 0.508 330 G N 0.639 109.253 108.800 -0.311 0.000 2.182 330 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.248 330 G HA3 -0.348 3.607 3.960 -0.009 0.000 0.248 330 G C 0.015 174.857 174.900 -0.097 0.000 1.042 330 G CA -0.130 44.847 45.100 -0.204 0.000 0.775 330 G HN 0.269 nan 8.290 nan 0.000 0.501 331 Y N -2.600 117.642 120.300 -0.097 0.000 3.234 331 Y HA -0.268 4.276 4.550 -0.009 0.000 0.207 331 Y C 1.894 177.812 175.900 0.030 0.000 1.316 331 Y CA 1.028 59.090 58.100 -0.064 0.000 1.309 331 Y CB -1.973 36.484 38.460 -0.006 0.000 1.408 331 Y HN 0.490 nan 8.280 nan 0.000 0.544 332 Q N -0.582 119.267 119.800 0.081 0.000 2.170 332 Q HA -0.045 4.290 4.340 -0.009 0.000 0.203 332 Q C 0.767 176.864 176.000 0.162 0.000 0.976 332 Q CA 1.567 57.434 55.803 0.105 0.000 0.858 332 Q CB 0.003 28.775 28.738 0.057 0.000 0.907 332 Q HN 0.537 nan 8.270 nan 0.000 0.433 333 T N 3.613 118.287 114.554 0.200 0.000 2.728 333 T HA 0.315 4.659 4.350 -0.009 0.000 0.296 333 T C -2.380 172.561 174.700 0.401 0.000 0.940 333 T CA -1.319 60.948 62.100 0.279 0.000 1.013 333 T CB 1.384 70.450 68.868 0.330 0.000 0.912 333 T HN -0.034 nan 8.240 nan 0.000 0.484 334 P HA -0.015 nan 4.420 nan 0.000 0.269 334 P C 0.836 178.342 177.300 0.342 0.000 1.215 334 P CA -0.587 62.706 63.100 0.322 0.000 0.780 334 P CB 0.619 32.452 31.700 0.222 0.000 0.898 335 W N 3.127 124.396 121.300 -0.052 0.000 2.318 335 W HA -0.258 4.397 4.660 -0.008 0.000 0.313 335 W C 1.576 178.113 176.519 0.031 0.000 1.221 335 W CA 2.359 59.489 57.345 -0.358 0.000 1.266 335 W CB -0.901 28.323 29.460 -0.394 0.000 1.150 335 W HN 0.442 nan 8.180 nan 0.000 0.496 336 S N 0.765 116.466 115.700 0.002 0.000 2.370 336 S HA -0.226 4.238 4.470 -0.009 0.000 0.226 336 S C 1.820 176.366 174.600 -0.090 0.000 1.033 336 S CA 1.784 59.897 58.200 -0.145 0.000 1.011 336 S CB -1.073 62.141 63.200 0.023 0.000 0.852 336 S HN 0.150 nan 8.310 nan 0.000 0.457 337 V N 0.285 120.230 119.914 0.052 0.000 2.307 337 V HA -0.099 4.015 4.120 -0.009 0.000 0.245 337 V C 2.166 178.335 176.094 0.125 0.000 1.045 337 V CA 1.829 64.180 62.300 0.084 0.000 1.024 337 V CB -1.012 30.894 31.823 0.138 0.000 0.651 337 V HN 0.742 nan 8.190 nan 0.000 0.449 338 W N 0.309 121.636 121.300 0.045 0.000 2.363 338 W HA -0.216 4.439 4.660 -0.009 0.000 0.296 338 W C 2.131 178.675 176.519 0.042 0.000 1.212 338 W CA 1.774 59.202 57.345 0.139 0.000 1.260 338 W CB -0.186 29.446 29.460 0.286 0.000 1.131 338 W HN 0.228 nan 8.180 nan 0.000 0.530 339 L N 1.544 122.740 121.223 -0.044 0.000 2.141 339 L HA -0.110 4.224 4.340 -0.009 0.000 0.209 339 L C 2.238 178.931 176.870 -0.295 0.000 1.094 339 L CA 1.977 56.607 54.840 -0.350 0.000 0.763 339 L CB -0.833 40.744 42.059 -0.803 0.000 0.908 339 L HN -0.108 nan 8.230 nan 0.000 0.437 340 K N -0.824 119.450 120.400 -0.211 0.000 2.148 340 K HA -0.059 4.256 4.320 -0.009 0.000 0.204 340 K C 1.964 178.440 176.600 -0.207 0.000 1.050 340 K CA 1.374 57.559 56.287 -0.169 0.000 0.942 340 K CB -0.089 32.346 32.500 -0.108 0.000 0.724 340 K HN 0.565 nan 8.250 nan 0.000 0.446 341 S N -0.408 115.141 115.700 -0.252 0.000 2.528 341 S HA -0.010 4.454 4.470 -0.009 0.000 0.219 341 S C 0.215 174.387 174.600 -0.713 0.000 0.985 341 S CA 0.039 58.002 58.200 -0.395 0.000 0.914 341 S CB -0.110 62.882 63.200 -0.347 0.000 0.776 341 S HN 0.276 nan 8.310 nan 0.000 0.526 342 H N 1.665 120.362 119.070 -0.621 0.000 2.379 342 H HA 0.483 5.033 4.556 -0.009 0.000 0.229 342 H C -3.098 171.945 175.328 -0.475 0.000 1.423 342 H CA -1.859 53.782 56.048 -0.678 0.000 1.375 342 H CB 0.224 29.197 29.762 -1.314 0.000 1.592 342 H HN 0.268 nan 8.280 nan 0.000 0.507 343 P HA 0.089 nan 4.420 nan 0.000 0.266 343 P C 0.096 177.348 177.300 -0.081 0.000 1.195 343 P CA -0.040 62.975 63.100 -0.141 0.000 0.768 343 P CB 0.829 32.461 31.700 -0.113 0.000 0.838 344 A N 3.637 126.425 122.820 -0.053 0.000 2.332 344 A HA 0.405 4.720 4.320 -0.009 0.000 0.258 344 A C -0.012 177.558 177.584 -0.024 0.000 1.087 344 A CA -0.225 51.801 52.037 -0.017 0.000 0.802 344 A CB 0.199 19.184 19.000 -0.025 0.000 1.042 344 A HN 0.483 nan 8.150 nan 0.000 0.489 345 K N 0.822 121.217 120.400 -0.008 0.000 2.270 345 K HA 0.587 4.902 4.320 -0.009 0.000 0.255 345 K C 0.098 176.701 176.600 0.006 0.000 0.936 345 K CA -0.448 55.840 56.287 0.001 0.000 0.809 345 K CB 2.117 34.620 32.500 0.006 0.000 1.131 345 K HN 0.840 nan 8.250 nan 0.000 0.427 346 A N 0.000 122.837 122.820 0.028 0.000 2.254 346 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 346 A CA 0.000 52.064 52.037 0.045 0.000 0.836 346 A CB 0.000 19.058 19.000 0.098 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486