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 1u26_1_A DATA FIRST_RESID 23 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 AKAL 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.703 174.700 0.005 0.000 1.109 23 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 23 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 24 V N 3.081 123.000 119.914 0.009 0.000 2.376 24 V HA 0.404 4.525 4.120 0.002 0.000 0.287 24 V C 0.962 177.072 176.094 0.026 0.000 1.015 24 V CA -0.213 62.100 62.300 0.021 0.000 0.834 24 V CB 1.442 33.280 31.823 0.025 0.000 1.001 24 V HN 0.713 nan 8.190 nan 0.000 0.428 25 T N 2.532 117.104 114.554 0.030 0.000 2.770 25 T HA 0.018 4.370 4.350 0.002 0.000 0.263 25 T C 0.479 175.210 174.700 0.052 0.000 1.039 25 T CA 1.115 63.235 62.100 0.033 0.000 1.142 25 T CB 0.060 68.945 68.868 0.029 0.000 0.868 25 T HN 0.602 nan 8.240 nan 0.000 0.435 26 E N 1.765 122.013 120.200 0.079 0.000 2.220 26 E HA 0.321 4.672 4.350 0.002 0.000 0.256 26 E C -2.619 174.081 176.600 0.166 0.000 0.881 26 E CA -2.439 54.037 56.400 0.125 0.000 0.766 26 E CB 1.654 31.460 29.700 0.175 0.000 1.187 26 E HN 0.269 nan 8.360 nan 0.000 0.419 27 P HA 0.089 nan 4.420 nan 0.000 0.272 27 P C 0.250 177.572 177.300 0.037 0.000 1.230 27 P CA -0.473 62.668 63.100 0.068 0.000 0.788 27 P CB 0.841 32.546 31.700 0.008 0.000 0.949 28 V N 1.312 121.204 119.914 -0.037 0.000 2.584 28 V HA 0.216 4.337 4.120 0.002 0.000 0.303 28 V C 1.780 177.713 176.094 -0.269 0.000 1.035 28 V CA 2.005 64.123 62.300 -0.303 0.000 1.172 28 V CB -0.620 31.079 31.823 -0.206 0.000 0.896 28 V HN 1.128 nan 8.190 nan 0.000 0.486 29 G N 3.939 112.505 108.800 -0.390 0.000 2.184 29 G HA2 -0.192 3.770 3.960 0.002 0.000 0.206 29 G HA3 -0.192 3.770 3.960 0.002 0.000 0.206 29 G C 0.505 175.458 174.900 0.088 0.000 0.995 29 G CA 0.158 45.213 45.100 -0.074 0.000 0.651 29 G HN 0.772 nan 8.290 nan 0.000 0.511 30 S N -0.334 115.386 115.700 0.032 0.000 3.009 30 S HA 0.315 4.787 4.470 0.002 0.000 0.254 30 S C 1.238 175.985 174.600 0.244 0.000 1.004 30 S CA -0.232 58.047 58.200 0.132 0.000 1.119 30 S CB 0.044 63.307 63.200 0.105 0.000 1.075 30 S HN 0.321 nan 8.310 nan 0.000 0.618 31 Y N 2.050 122.440 120.300 0.149 0.000 2.283 31 Y HA -0.175 4.376 4.550 0.002 0.000 0.285 31 Y C 2.510 178.545 175.900 0.225 0.000 1.176 31 Y CA 0.407 58.601 58.100 0.156 0.000 1.229 31 Y CB -1.067 37.468 38.460 0.125 0.000 0.975 31 Y HN 0.453 nan 8.280 nan 0.000 0.537 32 A N 0.041 123.099 122.820 0.396 0.000 2.067 32 A HA -0.171 4.151 4.320 0.002 0.000 0.219 32 A C 2.309 179.885 177.584 -0.015 0.000 1.158 32 A CA 1.014 53.128 52.037 0.128 0.000 0.661 32 A CB -0.546 18.365 19.000 -0.149 0.000 0.801 32 A HN 0.406 nan 8.150 nan 0.000 0.452 33 R N -0.473 120.054 120.500 0.046 0.000 2.241 33 R HA -0.020 4.321 4.340 0.002 0.000 0.224 33 R C 1.952 178.275 176.300 0.039 0.000 1.101 33 R CA 0.865 56.975 56.100 0.016 0.000 0.995 33 R CB -0.296 30.030 30.300 0.042 0.000 0.870 33 R HN 0.487 nan 8.270 nan 0.000 0.463 34 A N 0.768 123.638 122.820 0.082 0.000 2.208 34 A HA 0.002 4.323 4.320 0.002 0.000 0.209 34 A C 0.281 177.923 177.584 0.097 0.000 1.161 34 A CA 0.302 52.388 52.037 0.082 0.000 0.782 34 A CB 0.131 19.182 19.000 0.084 0.000 0.816 34 A HN 0.071 nan 8.150 nan 0.000 0.477 35 E N 0.584 120.838 120.200 0.089 0.000 2.349 35 E HA 0.249 4.600 4.350 0.002 0.000 0.265 35 E C -0.481 176.203 176.600 0.141 0.000 1.064 35 E CA -0.277 56.211 56.400 0.147 0.000 0.886 35 E CB 0.635 30.368 29.700 0.054 0.000 1.036 35 E HN 0.315 nan 8.360 nan 0.000 0.413 36 R N 2.868 123.523 120.500 0.258 0.000 2.215 36 R HA 0.193 4.534 4.340 0.002 0.000 0.337 36 R C -1.830 174.629 176.300 0.266 0.000 1.010 36 R CA -1.704 54.509 56.100 0.189 0.000 0.871 36 R CB 0.651 31.019 30.300 0.112 0.000 1.134 36 R HN 0.226 nan 8.270 nan 0.000 0.477 37 P HA -0.310 nan 4.420 nan 0.000 0.214 37 P C 1.224 178.632 177.300 0.181 0.000 1.172 37 P CA 1.322 64.535 63.100 0.189 0.000 0.925 37 P CB 0.133 31.881 31.700 0.080 0.000 0.793 38 Q N -0.754 119.098 119.800 0.087 0.000 2.534 38 Q HA -0.236 4.105 4.340 0.002 0.000 0.218 38 Q C 0.544 176.527 176.000 -0.028 0.000 0.989 38 Q CA 1.723 57.547 55.803 0.035 0.000 0.903 38 Q CB -1.180 27.566 28.738 0.014 0.000 0.942 38 Q HN 0.317 nan 8.270 nan 0.000 0.501 39 D N -0.591 119.765 120.400 -0.073 0.000 2.366 39 D HA 0.102 4.743 4.640 0.002 0.000 0.205 39 D C -0.185 175.726 176.300 -0.647 0.000 1.022 39 D CA 0.305 54.057 54.000 -0.413 0.000 0.868 39 D CB 0.161 40.571 40.800 -0.649 0.000 0.953 39 D HN 0.302 nan 8.370 nan 0.000 0.514 40 F N 1.091 121.051 119.950 0.016 0.000 2.881 40 F HA 0.308 4.836 4.527 0.002 0.000 0.343 40 F C 0.524 176.316 175.800 -0.013 0.000 1.233 40 F CA -0.804 57.194 58.000 -0.003 0.000 1.262 40 F CB -0.059 38.974 39.000 0.055 0.000 0.980 40 F HN -0.387 nan 8.300 nan 0.000 0.506 41 E N 0.843 121.108 120.200 0.108 0.000 2.418 41 E HA 0.285 4.636 4.350 0.002 0.000 0.261 41 E C 0.918 177.524 176.600 0.011 0.000 1.070 41 E CA -0.135 56.318 56.400 0.087 0.000 0.931 41 E CB 0.765 30.521 29.700 0.093 0.000 0.954 41 E HN 0.443 nan 8.360 nan 0.000 0.439 42 G N 0.984 109.705 108.800 -0.133 0.000 2.544 42 G HA2 0.206 4.167 3.960 0.002 0.000 0.242 42 G HA3 0.206 4.167 3.960 0.002 0.000 0.242 42 G C -0.086 174.376 174.900 -0.729 0.000 1.247 42 G CA -0.154 44.458 45.100 -0.814 0.000 0.840 42 G HN 0.624 nan 8.290 nan 0.000 0.578 43 F N -0.755 118.498 119.950 -1.162 0.000 3.021 43 F HA 0.531 5.059 4.527 0.002 0.000 0.376 43 F C -0.416 174.961 175.800 -0.704 0.000 1.075 43 F CA -0.611 56.981 58.000 -0.680 0.000 1.073 43 F CB 0.101 38.941 39.000 -0.267 0.000 1.243 43 F HN 0.599 nan 8.300 nan 0.000 0.540 44 V N 0.060 119.149 119.914 -1.375 0.000 3.120 44 V HA 0.406 4.527 4.120 0.002 0.000 0.303 44 V C -1.922 173.865 176.094 -0.513 0.000 1.238 44 V CA -1.157 60.791 62.300 -0.585 0.000 1.008 44 V CB 2.030 33.723 31.823 -0.217 0.000 1.064 44 V HN 0.289 nan 8.190 nan 0.000 0.434 45 W N 5.307 126.621 121.300 0.024 0.000 2.481 45 W HA 0.512 5.174 4.660 0.002 0.000 0.320 45 W C 0.788 177.242 176.519 -0.108 0.000 1.209 45 W CA -0.297 57.106 57.345 0.097 0.000 1.400 45 W CB 0.640 30.179 29.460 0.133 0.000 1.361 45 W HN 0.413 nan 8.180 nan 0.000 0.456 46 R N 3.292 123.882 120.500 0.150 0.000 2.441 46 R HA 0.212 4.553 4.340 0.002 0.000 0.284 46 R C -0.510 175.790 176.300 0.000 0.000 1.070 46 R CA -0.887 55.195 56.100 -0.030 0.000 1.047 46 R CB 0.908 31.136 30.300 -0.121 0.000 1.016 46 R HN 0.419 nan 8.270 nan 0.000 0.477 47 L N 4.914 126.098 121.223 -0.065 0.000 2.342 47 L HA 0.097 4.439 4.340 0.002 0.000 0.285 47 L C 0.490 177.323 176.870 -0.061 0.000 1.095 47 L CA 0.476 55.281 54.840 -0.058 0.000 0.843 47 L CB 0.704 42.726 42.059 -0.062 0.000 1.201 47 L HN 0.615 nan 8.230 nan 0.000 0.445 48 D N 2.989 123.350 120.400 -0.064 0.000 2.224 48 D HA -0.031 4.610 4.640 0.002 0.000 0.205 48 D C 0.227 176.494 176.300 -0.055 0.000 0.965 48 D CA 0.987 54.942 54.000 -0.075 0.000 0.852 48 D CB 0.198 40.925 40.800 -0.122 0.000 0.947 48 D HN 0.536 nan 8.370 nan 0.000 0.494 49 N N 0.165 118.844 118.700 -0.035 0.000 2.521 49 N HA -0.033 4.708 4.740 0.002 0.000 0.269 49 N C -0.829 174.687 175.510 0.009 0.000 1.079 49 N CA -0.226 52.823 53.050 -0.000 0.000 0.980 49 N CB 1.964 40.467 38.487 0.027 0.000 1.667 49 N HN -0.259 nan 8.380 nan 0.000 0.498 50 D N 1.530 121.937 120.400 0.012 0.000 2.347 50 D HA 0.160 4.801 4.640 0.002 0.000 0.213 50 D C 1.220 177.534 176.300 0.023 0.000 0.985 50 D CA 1.081 55.088 54.000 0.013 0.000 0.879 50 D CB -0.173 40.633 40.800 0.009 0.000 0.919 50 D HN 0.867 nan 8.370 nan 0.000 0.526 51 G N 0.447 109.267 108.800 0.033 0.000 2.159 51 G HA2 -0.348 3.613 3.960 0.002 0.000 0.256 51 G HA3 -0.348 3.613 3.960 0.002 0.000 0.256 51 G C 1.210 176.124 174.900 0.023 0.000 0.977 51 G CA 0.502 45.623 45.100 0.035 0.000 0.652 51 G HN 0.277 nan 8.290 nan 0.000 0.531 52 K N 0.164 120.576 120.400 0.020 0.000 2.097 52 K HA 0.042 4.364 4.320 0.002 0.000 0.205 52 K C 1.098 177.706 176.600 0.013 0.000 1.050 52 K CA 0.920 57.216 56.287 0.015 0.000 0.938 52 K CB -0.032 32.477 32.500 0.015 0.000 0.718 52 K HN 0.537 nan 8.250 nan 0.000 0.442 53 E N -0.375 119.836 120.200 0.019 0.000 2.349 53 E HA 0.240 4.591 4.350 0.002 0.000 0.265 53 E C 0.508 177.109 176.600 0.001 0.000 1.064 53 E CA 0.060 56.468 56.400 0.015 0.000 0.886 53 E CB 1.303 31.020 29.700 0.028 0.000 1.036 53 E HN 0.117 nan 8.360 nan 0.000 0.413 54 A N 3.476 126.286 122.820 -0.017 0.000 2.123 54 A HA 0.164 4.486 4.320 0.002 0.000 0.214 54 A C 0.302 177.840 177.584 -0.077 0.000 1.152 54 A CA 0.592 52.603 52.037 -0.044 0.000 0.728 54 A CB -0.019 18.949 19.000 -0.052 0.000 0.814 54 A HN 0.442 nan 8.150 nan 0.000 0.464 55 L N 0.116 121.301 121.223 -0.063 0.000 2.354 55 L HA 0.410 4.752 4.340 0.002 0.000 0.264 55 L C -2.472 174.402 176.870 0.007 0.000 1.008 55 L CA -2.580 52.195 54.840 -0.107 0.000 0.819 55 L CB 2.535 44.490 42.059 -0.174 0.000 1.339 55 L HN -0.033 nan 8.230 nan 0.000 0.420 56 P HA 0.161 nan 4.420 nan 0.000 0.274 56 P C -0.929 176.494 177.300 0.204 0.000 1.246 56 P CA -0.612 62.598 63.100 0.183 0.000 0.795 56 P CB 0.610 32.507 31.700 0.328 0.000 1.006 57 R N 1.090 121.700 120.500 0.184 0.000 2.774 57 R HA 0.090 4.431 4.340 0.002 0.000 0.269 57 R C 0.891 177.326 176.300 0.225 0.000 1.068 57 R CA -0.117 56.087 56.100 0.172 0.000 1.180 57 R CB -0.890 29.484 30.300 0.124 0.000 1.077 57 R HN 0.579 nan 8.270 nan 0.000 0.513 58 N N 0.402 119.219 118.700 0.195 0.000 2.710 58 N HA -0.267 4.474 4.740 0.002 0.000 0.249 58 N C -0.545 175.113 175.510 0.246 0.000 1.059 58 N CA 0.679 53.842 53.050 0.188 0.000 0.720 58 N CB -1.206 37.375 38.487 0.156 0.000 0.983 58 N HN 0.427 nan 8.380 nan 0.000 0.544 59 F N 2.191 122.235 119.950 0.156 0.000 2.506 59 F HA 0.180 4.709 4.527 0.003 0.000 0.371 59 F C 1.079 176.984 175.800 0.175 0.000 1.078 59 F CA -0.382 57.737 58.000 0.199 0.000 1.195 59 F CB 0.473 39.581 39.000 0.180 0.000 1.099 59 F HN 0.110 nan 8.300 nan 0.000 0.548 60 R N 3.283 123.499 120.500 -0.473 0.000 2.774 60 R HA 0.726 5.067 4.340 0.002 0.000 0.272 60 R C -1.528 174.553 176.300 -0.366 0.000 1.000 60 R CA -1.016 54.883 56.100 -0.336 0.000 0.906 60 R CB 1.760 32.005 30.300 -0.091 0.000 1.227 60 R HN 0.505 nan 8.270 nan 0.000 0.468 61 T N 0.294 114.757 114.554 -0.151 0.000 2.893 61 T HA 0.152 4.503 4.350 0.002 0.000 0.291 61 T C 1.083 175.829 174.700 0.076 0.000 1.028 61 T CA -0.377 61.751 62.100 0.048 0.000 0.995 61 T CB 1.811 70.786 68.868 0.177 0.000 1.051 61 T HN 0.740 nan 8.240 nan 0.000 0.470 62 S N 1.263 117.009 115.700 0.077 0.000 2.442 62 S HA -0.042 4.429 4.470 0.002 0.000 0.236 62 S C 1.871 176.510 174.600 0.066 0.000 1.007 62 S CA 0.750 58.965 58.200 0.025 0.000 0.965 62 S CB -0.244 62.914 63.200 -0.070 0.000 0.773 62 S HN 0.738 nan 8.310 nan 0.000 0.504 63 A N 0.873 123.782 122.820 0.149 0.000 2.275 63 A HA 0.266 4.588 4.320 0.002 0.000 0.212 63 A C 0.310 177.962 177.584 0.113 0.000 1.201 63 A CA -0.200 51.927 52.037 0.151 0.000 0.843 63 A CB -0.192 18.955 19.000 0.245 0.000 0.873 63 A HN 0.432 nan 8.150 nan 0.000 0.492 64 D N 0.552 121.009 120.400 0.094 0.000 2.363 64 D HA 0.418 5.059 4.640 0.002 0.000 0.240 64 D C 0.440 176.770 176.300 0.050 0.000 1.236 64 D CA 0.645 54.687 54.000 0.069 0.000 0.927 64 D CB 0.653 41.481 40.800 0.047 0.000 1.150 64 D HN 0.280 nan 8.370 nan 0.000 0.458 65 A N 0.910 123.755 122.820 0.042 0.000 2.331 65 A HA 0.415 4.736 4.320 0.002 0.000 0.283 65 A C 0.187 177.783 177.584 0.019 0.000 1.142 65 A CA -0.613 51.442 52.037 0.031 0.000 0.812 65 A CB 0.090 19.108 19.000 0.029 0.000 1.074 65 A HN 0.498 nan 8.150 nan 0.000 0.497 66 L N 2.087 123.319 121.223 0.016 0.000 2.485 66 L HA 0.286 4.627 4.340 0.002 0.000 0.275 66 L C 0.972 177.841 176.870 -0.002 0.000 1.207 66 L CA 0.215 55.060 54.840 0.008 0.000 0.855 66 L CB 0.111 42.183 42.059 0.022 0.000 1.114 66 L HN 0.877 nan 8.230 nan 0.000 0.485 67 R N 1.773 122.258 120.500 -0.026 0.000 2.943 67 R HA 0.717 5.058 4.340 0.002 0.000 0.246 67 R C -0.610 175.666 176.300 -0.041 0.000 1.201 67 R CA -0.680 55.401 56.100 -0.030 0.000 1.056 67 R CB 1.572 31.848 30.300 -0.039 0.000 1.243 67 R HN 0.712 nan 8.270 nan 0.000 0.498 68 A N 2.671 125.474 122.820 -0.028 0.000 2.511 68 A HA 0.255 4.576 4.320 0.002 0.000 0.242 68 A C -2.009 175.546 177.584 -0.048 0.000 1.069 68 A CA -0.908 51.119 52.037 -0.017 0.000 0.763 68 A CB -0.347 18.651 19.000 -0.003 0.000 1.001 68 A HN 0.540 nan 8.150 nan 0.000 0.498 69 P HA 0.187 nan 4.420 nan 0.000 0.274 69 P C -0.473 176.886 177.300 0.098 0.000 1.246 69 P CA -0.268 62.856 63.100 0.040 0.000 0.795 69 P CB 0.643 32.345 31.700 0.004 0.000 1.006 70 E N 0.363 120.729 120.200 0.276 0.000 2.331 70 E HA 0.053 4.404 4.350 0.002 0.000 0.272 70 E C 1.185 177.813 176.600 0.047 0.000 1.036 70 E CA -0.473 56.019 56.400 0.154 0.000 0.864 70 E CB 1.021 30.862 29.700 0.235 0.000 1.035 70 E HN 0.395 nan 8.360 nan 0.000 0.408 71 K N 3.308 123.691 120.400 -0.028 0.000 1.991 71 K HA -0.247 4.074 4.320 0.002 0.000 0.212 71 K C 1.879 178.408 176.600 -0.117 0.000 1.049 71 K CA 2.114 58.368 56.287 -0.055 0.000 0.932 71 K CB -0.057 32.408 32.500 -0.058 0.000 0.717 71 K HN 0.467 nan 8.250 nan 0.000 0.441 72 K N -0.229 120.036 120.400 -0.225 0.000 2.227 72 K HA -0.217 4.104 4.320 0.002 0.000 0.208 72 K C 1.512 177.892 176.600 -0.368 0.000 1.045 72 K CA 2.197 58.278 56.287 -0.344 0.000 0.931 72 K CB -0.690 31.479 32.500 -0.551 0.000 0.721 72 K HN 0.201 nan 8.250 nan 0.000 0.469 73 F N 0.713 120.497 119.950 -0.277 0.000 2.811 73 F HA 0.080 4.608 4.527 0.002 0.000 0.301 73 F C 0.414 176.101 175.800 -0.189 0.000 1.151 73 F CA 0.547 58.293 58.000 -0.424 0.000 1.412 73 F CB -0.542 37.912 39.000 -0.909 0.000 1.113 73 F HN 0.277 nan 8.300 nan 0.000 0.579 74 H N 0.608 119.641 119.070 -0.062 0.000 2.655 74 H HA -0.179 4.378 4.556 0.002 0.000 0.313 74 H C -0.282 174.992 175.328 -0.090 0.000 1.141 74 H CA -0.514 55.508 56.048 -0.044 0.000 1.138 74 H CB -1.075 28.697 29.762 0.017 0.000 1.446 74 H HN 0.211 nan 8.280 nan 0.000 0.415 75 L N 0.463 121.634 121.223 -0.087 0.000 2.387 75 L HA 0.202 4.543 4.340 0.002 0.000 0.266 75 L C 0.738 177.606 176.870 -0.004 0.000 1.059 75 L CA -0.583 54.139 54.840 -0.197 0.000 0.801 75 L CB 0.908 42.610 42.059 -0.595 0.000 1.223 75 L HN 0.229 nan 8.230 nan 0.000 0.456 76 D N 0.764 121.241 120.400 0.129 0.000 2.393 76 D HA 0.249 4.890 4.640 0.002 0.000 0.232 76 D C 0.693 177.137 176.300 0.240 0.000 1.192 76 D CA -0.184 53.914 54.000 0.163 0.000 0.882 76 D CB 1.609 42.487 40.800 0.129 0.000 1.038 76 D HN 0.558 nan 8.370 nan 0.000 0.499 77 A N 3.619 126.526 122.820 0.145 0.000 2.172 77 A HA 0.077 4.399 4.320 0.002 0.000 0.216 77 A C 1.949 179.612 177.584 0.133 0.000 1.154 77 A CA 1.293 53.408 52.037 0.130 0.000 0.701 77 A CB -0.233 18.811 19.000 0.073 0.000 0.789 77 A HN 0.611 nan 8.150 nan 0.000 0.465 78 A N -1.909 120.993 122.820 0.136 0.000 2.178 78 A HA 0.269 4.590 4.320 0.002 0.000 0.211 78 A C 0.781 178.441 177.584 0.126 0.000 1.157 78 A CA -0.089 52.011 52.037 0.105 0.000 0.780 78 A CB -0.364 18.686 19.000 0.083 0.000 0.828 78 A HN 0.488 nan 8.150 nan 0.000 0.476 79 Y N 0.119 120.443 120.300 0.040 0.000 2.397 79 Y HA 0.370 4.922 4.550 0.002 0.000 0.335 79 Y C -0.286 175.615 175.900 0.001 0.000 1.213 79 Y CA -0.150 57.938 58.100 -0.020 0.000 1.391 79 Y CB 0.800 39.189 38.460 -0.119 0.000 1.293 79 Y HN -0.087 nan 8.280 nan 0.000 0.557 80 V N 8.400 127.870 119.914 -0.739 0.000 2.380 80 V HA 0.308 4.429 4.120 0.002 0.000 0.286 80 V C -2.217 173.471 176.094 -0.676 0.000 1.015 80 V CA -1.801 60.211 62.300 -0.481 0.000 0.834 80 V CB 1.118 32.779 31.823 -0.269 0.000 1.009 80 V HN 0.723 nan 8.190 nan 0.000 0.428 81 P HA 0.212 nan 4.420 nan 0.000 0.272 81 P C 0.048 177.282 177.300 -0.109 0.000 1.223 81 P CA 0.075 63.071 63.100 -0.173 0.000 0.784 81 P CB 0.669 32.413 31.700 0.074 0.000 0.923 82 S N 1.368 117.036 115.700 -0.055 0.000 2.584 82 S HA 0.144 4.616 4.470 0.002 0.000 0.270 82 S C 0.728 175.328 174.600 -0.000 0.000 1.346 82 S CA -0.217 57.966 58.200 -0.029 0.000 1.018 82 S CB 0.128 63.327 63.200 -0.002 0.000 0.899 82 S HN 0.336 nan 8.310 nan 0.000 0.542 83 R N 0.619 121.119 120.500 -0.001 0.000 2.543 83 R HA 0.178 4.519 4.340 0.002 0.000 0.323 83 R C -0.491 175.815 176.300 0.010 0.000 1.002 83 R CA -0.279 55.827 56.100 0.010 0.000 1.106 83 R CB 0.256 30.560 30.300 0.007 0.000 1.280 83 R HN 0.648 nan 8.270 nan 0.000 0.549 84 E N 0.909 121.116 120.200 0.011 0.000 2.694 84 E HA -0.061 4.290 4.350 0.002 0.000 0.250 84 E C 0.999 177.606 176.600 0.011 0.000 0.963 84 E CA 1.438 57.845 56.400 0.011 0.000 0.949 84 E CB 0.081 29.791 29.700 0.017 0.000 0.911 84 E HN 0.428 nan 8.360 nan 0.000 0.500 85 G N 4.471 113.271 108.800 -0.000 0.000 2.168 85 G HA2 -0.343 3.619 3.960 0.002 0.000 0.263 85 G HA3 -0.343 3.619 3.960 0.002 0.000 0.263 85 G C 0.908 175.785 174.900 -0.037 0.000 0.977 85 G CA 0.656 45.747 45.100 -0.015 0.000 0.659 85 G HN 0.553 nan 8.290 nan 0.000 0.533 86 M N -0.279 119.306 119.600 -0.025 0.000 2.236 86 M HA 0.031 4.512 4.480 0.002 0.000 0.266 86 M C 1.896 178.158 176.300 -0.063 0.000 1.070 86 M CA 1.494 56.775 55.300 -0.032 0.000 1.137 86 M CB -0.282 32.319 32.600 0.001 0.000 1.378 86 M HN 0.093 nan 8.290 nan 0.000 0.426 87 D N 0.643 121.016 120.400 -0.045 0.000 2.264 87 D HA -0.049 4.592 4.640 0.002 0.000 0.208 87 D C 1.605 177.784 176.300 -0.202 0.000 0.966 87 D CA 1.145 55.127 54.000 -0.030 0.000 0.864 87 D CB 0.216 41.029 40.800 0.022 0.000 0.933 87 D HN 0.330 nan 8.370 nan 0.000 0.499 88 A N 0.245 122.886 122.820 -0.299 0.000 2.252 88 A HA 0.133 4.454 4.320 0.002 0.000 0.213 88 A C 2.046 179.231 177.584 -0.663 0.000 1.188 88 A CA -0.246 51.451 52.037 -0.567 0.000 0.863 88 A CB -0.157 18.723 19.000 -0.200 0.000 0.893 88 A HN 0.146 nan 8.150 nan 0.000 0.495 89 L N -0.896 120.101 121.223 -0.377 0.000 2.042 89 L HA -0.178 4.163 4.340 0.002 0.000 0.210 89 L C 0.076 176.774 176.870 -0.285 0.000 1.076 89 L CA 1.427 56.133 54.840 -0.223 0.000 0.749 89 L CB -0.493 41.492 42.059 -0.123 0.000 0.893 89 L HN 0.644 nan 8.230 nan 0.000 0.432 90 H N -0.151 118.721 119.070 -0.331 0.000 2.680 90 H HA -0.108 4.449 4.556 0.002 0.000 0.328 90 H C -0.401 174.059 175.328 -1.445 0.000 1.139 90 H CA 0.882 56.380 56.048 -0.917 0.000 1.124 90 H CB -2.056 27.513 29.762 -0.322 0.000 1.584 90 H HN 0.295 nan 8.280 nan 0.000 0.410 91 I N 0.381 120.303 120.570 -1.079 0.000 2.865 91 I HA 0.436 4.608 4.170 0.002 0.000 0.302 91 I C 0.032 176.018 176.117 -0.219 0.000 1.140 91 I CA -0.565 60.369 61.300 -0.611 0.000 1.021 91 I CB 2.406 40.346 38.000 -0.099 0.000 1.233 91 I HN 0.385 nan 8.210 nan 0.000 0.427 92 S N 2.378 118.118 115.700 0.066 0.000 2.607 92 S HA 0.951 5.422 4.470 0.002 0.000 0.273 92 S C -0.760 173.878 174.600 0.064 0.000 1.148 92 S CA -0.683 57.639 58.200 0.204 0.000 0.833 92 S CB 2.316 65.876 63.200 0.599 0.000 1.130 92 S HN 0.940 nan 8.310 nan 0.000 0.470 93 G N -0.299 108.473 108.800 -0.046 0.000 2.708 93 G HA2 0.866 4.827 3.960 0.002 0.000 0.289 93 G HA3 0.866 4.827 3.960 0.002 0.000 0.289 93 G C -0.759 174.188 174.900 0.078 0.000 1.416 93 G CA -0.238 44.819 45.100 -0.072 0.000 0.829 93 G HN 2.030 nan 8.290 nan 0.000 0.480 94 S N -1.617 114.199 115.700 0.194 0.000 2.653 94 S HA 0.637 5.108 4.470 0.002 0.000 0.264 94 S C -0.471 174.333 174.600 0.340 0.000 1.070 94 S CA -0.118 58.316 58.200 0.389 0.000 0.885 94 S CB 0.597 64.244 63.200 0.745 0.000 1.157 94 S HN 1.147 nan 8.310 nan 0.000 0.479 95 S N 0.401 116.285 115.700 0.307 0.000 2.666 95 S HA 0.873 5.344 4.470 0.002 0.000 0.279 95 S C 0.825 175.476 174.600 0.085 0.000 1.149 95 S CA -0.222 58.089 58.200 0.186 0.000 1.020 95 S CB 0.538 63.818 63.200 0.132 0.000 1.127 95 S HN 1.348 nan 8.310 nan 0.000 0.537 96 A N 0.263 123.028 122.820 -0.093 0.000 2.429 96 A HA 0.583 4.904 4.320 0.002 0.000 0.242 96 A C -0.402 176.992 177.584 -0.316 0.000 1.088 96 A CA 0.131 51.895 52.037 -0.455 0.000 0.784 96 A CB -0.538 18.281 19.000 -0.303 0.000 1.038 96 A HN 0.670 nan 8.150 nan 0.000 0.501 97 F N -2.229 117.717 119.950 -0.007 0.000 2.715 97 F HA 0.705 5.233 4.527 0.001 0.000 0.318 97 F C 0.095 175.986 175.800 0.153 0.000 1.141 97 F CA -0.618 57.410 58.000 0.045 0.000 0.950 97 F CB 0.753 39.758 39.000 0.008 0.000 1.374 97 F HN 0.649 nan 8.300 nan 0.000 0.477 98 T N -2.596 112.205 114.554 0.412 0.000 2.934 98 T HA 0.471 4.822 4.350 0.002 0.000 0.283 98 T C -2.387 172.469 174.700 0.261 0.000 1.005 98 T CA -2.054 60.252 62.100 0.344 0.000 1.041 98 T CB 1.783 70.751 68.868 0.167 0.000 1.042 98 T HN 0.377 nan 8.240 nan 0.000 0.505 99 P HA -0.095 nan 4.420 nan 0.000 0.216 99 P C 1.661 178.906 177.300 -0.093 0.000 1.150 99 P CA 1.561 64.593 63.100 -0.114 0.000 0.843 99 P CB -0.247 31.319 31.700 -0.224 0.000 0.787 100 A N -0.354 122.436 122.820 -0.049 0.000 1.902 100 A HA -0.277 4.044 4.320 0.002 0.000 0.217 100 A C 2.206 179.735 177.584 -0.091 0.000 1.181 100 A CA 1.682 53.678 52.037 -0.067 0.000 0.623 100 A CB -1.301 17.675 19.000 -0.040 0.000 0.818 100 A HN 0.228 nan 8.150 nan 0.000 0.443 101 Q N -0.702 119.065 119.800 -0.055 0.000 2.119 101 Q HA -0.037 4.304 4.340 0.002 0.000 0.201 101 Q C 2.082 177.935 176.000 -0.245 0.000 0.972 101 Q CA 1.024 56.772 55.803 -0.092 0.000 0.847 101 Q CB -0.271 28.487 28.738 0.033 0.000 0.903 101 Q HN 0.623 nan 8.270 nan 0.000 0.433 102 L N 0.876 121.889 121.223 -0.351 0.000 2.083 102 L HA -0.189 4.152 4.340 0.002 0.000 0.209 102 L C 2.282 178.919 176.870 -0.388 0.000 1.083 102 L CA 1.370 55.836 54.840 -0.623 0.000 0.752 102 L CB -0.239 41.387 42.059 -0.721 0.000 0.899 102 L HN 0.238 nan 8.230 nan 0.000 0.433 103 K N -0.040 120.202 120.400 -0.265 0.000 2.057 103 K HA -0.171 4.150 4.320 0.002 0.000 0.207 103 K C 1.780 178.256 176.600 -0.207 0.000 1.049 103 K CA 1.199 57.364 56.287 -0.204 0.000 0.931 103 K CB -0.215 32.193 32.500 -0.152 0.000 0.714 103 K HN 0.430 nan 8.250 nan 0.000 0.440 104 N N 0.701 119.273 118.700 -0.213 0.000 2.084 104 N HA -0.135 4.607 4.740 0.002 0.000 0.190 104 N C 2.014 177.348 175.510 -0.294 0.000 1.030 104 N CA 0.936 53.854 53.050 -0.220 0.000 0.849 104 N CB -0.513 37.851 38.487 -0.205 0.000 1.012 104 N HN -0.072 nan 8.380 nan 0.000 0.423 105 V N 1.972 121.659 119.914 -0.378 0.000 2.233 105 V HA -0.267 3.854 4.120 0.002 0.000 0.247 105 V C 2.523 178.444 176.094 -0.289 0.000 1.050 105 V CA 2.047 64.080 62.300 -0.445 0.000 1.010 105 V CB -1.114 30.405 31.823 -0.507 0.000 0.637 105 V HN 0.313 nan 8.190 nan 0.000 0.444 106 A N -0.004 122.649 122.820 -0.278 0.000 1.865 106 A HA -0.211 4.110 4.320 0.002 0.000 0.217 106 A C 2.460 179.933 177.584 -0.185 0.000 1.191 106 A CA 2.575 54.486 52.037 -0.211 0.000 0.623 106 A CB -1.067 17.819 19.000 -0.190 0.000 0.826 106 A HN 0.649 nan 8.150 nan 0.000 0.444 107 A N -0.639 122.076 122.820 -0.175 0.000 1.917 107 A HA -0.251 4.070 4.320 0.002 0.000 0.219 107 A C 2.152 179.649 177.584 -0.144 0.000 1.182 107 A CA 2.214 54.164 52.037 -0.145 0.000 0.633 107 A CB -0.489 18.432 19.000 -0.132 0.000 0.819 107 A HN 0.559 nan 8.150 nan 0.000 0.448 108 K N -0.750 119.558 120.400 -0.155 0.000 2.097 108 K HA 0.041 4.362 4.320 0.002 0.000 0.205 108 K C 1.801 178.321 176.600 -0.134 0.000 1.050 108 K CA 1.083 57.301 56.287 -0.115 0.000 0.938 108 K CB -0.226 32.207 32.500 -0.111 0.000 0.718 108 K HN 0.533 nan 8.250 nan 0.000 0.442 109 L N 0.059 121.160 121.223 -0.203 0.000 2.179 109 L HA -0.057 4.284 4.340 0.002 0.000 0.208 109 L C 2.413 179.009 176.870 -0.456 0.000 1.096 109 L CA 0.441 55.015 54.840 -0.443 0.000 0.779 109 L CB -0.305 41.444 42.059 -0.517 0.000 0.922 109 L HN 0.068 nan 8.230 nan 0.000 0.443 110 R N 0.977 121.309 120.500 -0.279 0.000 2.159 110 R HA -0.167 4.174 4.340 0.002 0.000 0.237 110 R C 1.806 177.996 176.300 -0.183 0.000 1.131 110 R CA 1.215 57.188 56.100 -0.211 0.000 0.982 110 R CB -0.274 29.938 30.300 -0.148 0.000 0.868 110 R HN 0.526 nan 8.270 nan 0.000 0.453 111 E N -0.169 119.927 120.200 -0.173 0.000 2.347 111 E HA -0.123 4.228 4.350 0.002 0.000 0.196 111 E C 1.013 177.538 176.600 -0.125 0.000 1.008 111 E CA 0.760 57.088 56.400 -0.120 0.000 0.852 111 E CB 0.152 29.801 29.700 -0.085 0.000 0.783 111 E HN 0.312 nan 8.360 nan 0.000 0.505 112 K N 0.286 120.552 120.400 -0.223 0.000 2.358 112 K HA 0.081 4.402 4.320 0.002 0.000 0.200 112 K C -0.134 176.357 176.600 -0.183 0.000 1.030 112 K CA 0.301 56.469 56.287 -0.199 0.000 1.097 112 K CB 1.142 33.438 32.500 -0.340 0.000 0.862 112 K HN 0.013 nan 8.250 nan 0.000 0.534 113 T N -3.535 110.900 114.554 -0.197 0.000 2.893 113 T HA 0.429 4.781 4.350 0.002 0.000 0.337 113 T C -0.217 174.425 174.700 -0.096 0.000 1.587 113 T CA -0.903 61.118 62.100 -0.133 0.000 1.066 113 T CB 1.734 70.537 68.868 -0.110 0.000 1.414 113 T HN -0.095 nan 8.240 nan 0.000 0.488 114 A N 0.588 123.373 122.820 -0.058 0.000 2.390 114 A HA 0.731 5.053 4.320 0.002 0.000 0.232 114 A C 1.117 178.686 177.584 -0.025 0.000 1.233 114 A CA 0.245 52.257 52.037 -0.041 0.000 0.907 114 A CB -0.313 18.671 19.000 -0.028 0.000 0.967 114 A HN 1.282 nan 8.150 nan 0.000 0.512 115 G N 1.027 109.819 108.800 -0.013 0.000 2.476 115 G HA2 0.500 4.462 3.960 0.002 0.000 0.286 115 G HA3 0.500 4.462 3.960 0.002 0.000 0.286 115 G C -2.568 172.357 174.900 0.042 0.000 1.177 115 G CA -1.444 43.671 45.100 0.025 0.000 0.870 115 G HN 0.132 nan 8.290 nan 0.000 0.528 116 P HA 0.173 nan 4.420 nan 0.000 0.271 116 P C -0.753 176.606 177.300 0.097 0.000 1.216 116 P CA -0.110 62.994 63.100 0.007 0.000 0.771 116 P CB 1.178 32.839 31.700 -0.065 0.000 0.864 117 I N 4.355 124.949 120.570 0.039 0.000 2.315 117 I HA 0.219 4.390 4.170 0.002 0.000 0.291 117 I C 0.267 176.466 176.117 0.136 0.000 1.006 117 I CA -0.549 60.856 61.300 0.175 0.000 1.265 117 I CB -0.046 37.996 38.000 0.070 0.000 1.387 117 I HN 0.227 nan 8.210 nan 0.000 0.475 118 Y N 3.365 123.792 120.300 0.212 0.000 2.334 118 Y HA 0.362 4.914 4.550 0.002 0.000 0.328 118 Y C 0.287 176.315 175.900 0.213 0.000 1.130 118 Y CA -0.887 57.336 58.100 0.205 0.000 1.163 118 Y CB 0.939 39.539 38.460 0.234 0.000 1.207 118 Y HN 0.492 nan 8.280 nan 0.000 0.471 119 D N 2.269 122.883 120.400 0.356 0.000 2.443 119 D HA 0.280 4.921 4.640 0.002 0.000 0.221 119 D C -1.306 175.124 176.300 0.217 0.000 1.097 119 D CA -0.266 53.960 54.000 0.376 0.000 0.865 119 D CB 0.593 41.653 40.800 0.432 0.000 1.034 119 D HN 0.231 nan 8.370 nan 0.000 0.511 120 V N 4.711 124.695 119.914 0.116 0.000 2.322 120 V HA 0.140 4.261 4.120 0.002 0.000 0.258 120 V C 0.324 176.290 176.094 -0.212 0.000 1.074 120 V CA -0.772 61.469 62.300 -0.098 0.000 0.909 120 V CB 0.774 32.469 31.823 -0.213 0.000 1.090 120 V HN 0.536 nan 8.190 nan 0.000 0.486 121 D N 4.918 125.111 120.400 -0.345 0.000 2.336 121 D HA 0.175 4.816 4.640 0.002 0.000 0.249 121 D C 0.613 176.641 176.300 -0.453 0.000 1.213 121 D CA -0.059 53.676 54.000 -0.442 0.000 0.870 121 D CB 1.284 42.024 40.800 -0.099 0.000 1.076 121 D HN 0.475 nan 8.370 nan 0.000 0.483 122 L N 3.688 124.602 121.223 -0.515 0.000 2.685 122 L HA 0.245 4.587 4.340 0.002 0.000 0.233 122 L C 0.872 177.560 176.870 -0.303 0.000 1.173 122 L CA -0.170 54.394 54.840 -0.459 0.000 0.961 122 L CB -0.036 41.726 42.059 -0.495 0.000 1.217 122 L HN 0.035 nan 8.230 nan 0.000 0.478 123 R N 0.780 121.137 120.500 -0.238 0.000 2.202 123 R HA 0.104 4.445 4.340 0.002 0.000 0.334 123 R C 0.869 177.171 176.300 0.003 0.000 1.036 123 R CA -0.122 55.890 56.100 -0.147 0.000 0.878 123 R CB 1.368 31.456 30.300 -0.352 0.000 1.067 123 R HN 0.166 nan 8.270 nan 0.000 0.457 124 Q N 2.697 122.484 119.800 -0.021 0.000 2.137 124 Q HA -0.078 4.263 4.340 0.002 0.000 0.198 124 Q C 0.196 176.239 176.000 0.072 0.000 0.960 124 Q CA 0.760 56.566 55.803 0.005 0.000 0.847 124 Q CB 0.386 29.101 28.738 -0.039 0.000 0.915 124 Q HN 0.583 nan 8.270 nan 0.000 0.448 125 E N 1.228 121.479 120.200 0.085 0.000 2.437 125 E HA 0.021 4.372 4.350 0.002 0.000 0.263 125 E C -0.825 175.929 176.600 0.257 0.000 1.030 125 E CA 0.136 56.614 56.400 0.131 0.000 0.934 125 E CB 0.680 30.442 29.700 0.103 0.000 0.943 125 E HN -0.010 nan 8.360 nan 0.000 0.444 126 S N 3.167 119.003 115.700 0.228 0.000 2.516 126 S HA 0.146 4.617 4.470 0.002 0.000 0.282 126 S C 0.069 174.885 174.600 0.360 0.000 1.286 126 S CA -0.366 57.975 58.200 0.235 0.000 1.066 126 S CB -0.097 63.207 63.200 0.174 0.000 0.884 126 S HN 0.636 nan 8.310 nan 0.000 0.491 127 H N 0.022 119.188 119.070 0.160 0.000 3.008 127 H HA 0.846 5.403 4.556 0.002 0.000 0.354 127 H C -0.084 175.265 175.328 0.036 0.000 1.252 127 H CA -0.921 55.202 56.048 0.124 0.000 1.117 127 H CB 1.278 31.063 29.762 0.038 0.000 1.857 127 H HN 0.761 nan 8.280 nan 0.000 0.547 128 G N -0.119 108.635 108.800 -0.077 0.000 2.348 128 G HA2 0.361 4.322 3.960 0.002 0.000 0.296 128 G HA3 0.361 4.322 3.960 0.002 0.000 0.296 128 G C -2.371 172.218 174.900 -0.518 0.000 1.258 128 G CA -0.942 44.039 45.100 -0.198 0.000 0.868 128 G HN 0.475 nan 8.290 nan 0.000 0.488 129 Y N -0.821 119.428 120.300 -0.084 0.000 2.409 129 Y HA 0.725 5.275 4.550 0.001 0.000 0.343 129 Y C -0.464 175.329 175.900 -0.178 0.000 0.973 129 Y CA -0.887 57.150 58.100 -0.106 0.000 1.064 129 Y CB 2.322 40.751 38.460 -0.051 0.000 1.207 129 Y HN 0.305 nan 8.280 nan 0.000 0.452 130 L N 3.945 125.097 121.223 -0.118 0.000 2.319 130 L HA 0.392 4.733 4.340 0.002 0.000 0.281 130 L C -0.404 176.415 176.870 -0.085 0.000 1.005 130 L CA -0.739 53.994 54.840 -0.179 0.000 0.828 130 L CB 1.012 42.867 42.059 -0.340 0.000 1.227 130 L HN 0.672 nan 8.230 nan 0.000 0.415 131 D N 3.558 123.922 120.400 -0.060 0.000 2.751 131 D HA -0.199 4.442 4.640 0.002 0.000 0.233 131 D C 1.303 177.604 176.300 0.001 0.000 1.149 131 D CA 1.520 55.501 54.000 -0.033 0.000 0.682 131 D CB -0.948 39.830 40.800 -0.037 0.000 1.068 131 D HN 1.062 nan 8.370 nan 0.000 0.429 132 G N -1.063 107.760 108.800 0.038 0.000 2.205 132 G HA2 -0.347 3.614 3.960 0.002 0.000 0.261 132 G HA3 -0.347 3.614 3.960 0.002 0.000 0.261 132 G C 0.434 175.429 174.900 0.159 0.000 0.980 132 G CA 0.277 45.422 45.100 0.075 0.000 0.632 132 G HN 0.552 nan 8.290 nan 0.000 0.533 133 I N 3.551 124.179 120.570 0.096 0.000 2.352 133 I HA 0.282 4.454 4.170 0.002 0.000 0.290 133 I C -1.677 174.439 176.117 -0.001 0.000 1.036 133 I CA -2.231 59.100 61.300 0.052 0.000 1.336 133 I CB 1.387 39.370 38.000 -0.028 0.000 1.407 133 I HN -0.063 nan 8.210 nan 0.000 0.497 134 P HA 0.176 nan 4.420 nan 0.000 0.276 134 P C -0.797 176.367 177.300 -0.228 0.000 1.235 134 P CA 0.031 62.935 63.100 -0.325 0.000 0.772 134 P CB 1.404 32.992 31.700 -0.187 0.000 0.871 135 V N 0.217 119.979 119.914 -0.253 0.000 3.206 135 V HA 0.909 5.031 4.120 0.002 0.000 0.305 135 V C -0.846 175.331 176.094 0.138 0.000 1.257 135 V CA -1.032 61.239 62.300 -0.049 0.000 1.057 135 V CB 1.795 33.550 31.823 -0.113 0.000 1.075 135 V HN 0.740 nan 8.190 nan 0.000 0.443 136 S N -0.021 115.921 115.700 0.403 0.000 2.550 136 S HA 0.504 4.975 4.470 0.002 0.000 0.270 136 S C -1.254 173.665 174.600 0.531 0.000 1.145 136 S CA -0.562 57.940 58.200 0.504 0.000 0.852 136 S CB 1.897 65.257 63.200 0.267 0.000 1.119 136 S HN 1.513 nan 8.310 nan 0.000 0.465 137 W N 3.727 125.044 121.300 0.029 0.000 2.507 137 W HA 0.327 4.988 4.660 0.001 0.000 0.334 137 W C -1.371 175.033 176.519 -0.192 0.000 1.165 137 W CA -0.476 56.626 57.345 -0.405 0.000 1.460 137 W CB 0.251 29.367 29.460 -0.574 0.000 1.404 137 W HN 0.806 nan 8.180 nan 0.000 0.435 138 Y N 5.461 125.376 120.300 -0.642 0.000 2.316 138 Y HA 0.505 5.057 4.550 0.003 0.000 0.331 138 Y C 0.301 175.615 175.900 -0.977 0.000 1.083 138 Y CA 0.405 58.117 58.100 -0.646 0.000 1.206 138 Y CB 0.975 39.106 38.460 -0.549 0.000 1.195 138 Y HN 0.386 nan 8.280 nan 0.000 0.497 139 G N 4.129 112.199 108.800 -1.217 0.000 2.730 139 G HA2 0.281 4.242 3.960 0.002 0.000 0.289 139 G HA3 0.281 4.242 3.960 0.002 0.000 0.289 139 G C -1.253 173.214 174.900 -0.721 0.000 1.341 139 G CA -0.978 43.676 45.100 -0.743 0.000 0.932 139 G HN 0.526 nan 8.290 nan 0.000 0.481 140 E N 0.436 120.597 120.200 -0.064 0.000 2.608 140 E HA -0.049 4.302 4.350 0.002 0.000 0.259 140 E C 0.452 176.912 176.600 -0.232 0.000 0.951 140 E CA 0.623 57.028 56.400 0.008 0.000 0.945 140 E CB 0.344 30.151 29.700 0.179 0.000 0.916 140 E HN 0.598 nan 8.360 nan 0.000 0.477 141 R N 2.166 122.442 120.500 -0.373 0.000 3.847 141 R HA -0.267 4.074 4.340 0.002 0.000 0.304 141 R C -0.008 175.952 176.300 -0.566 0.000 1.203 141 R CA 0.881 56.556 56.100 -0.709 0.000 0.835 141 R CB -1.354 27.851 30.300 -1.825 0.000 1.253 141 R HN 0.711 nan 8.270 nan 0.000 0.516 142 D N -2.081 118.009 120.400 -0.517 0.000 2.772 142 D HA -0.184 4.457 4.640 0.002 0.000 0.233 142 D C -0.637 175.674 176.300 0.019 0.000 1.143 142 D CA 1.417 55.223 54.000 -0.324 0.000 0.700 142 D CB -0.631 40.230 40.800 0.101 0.000 1.076 142 D HN 0.525 nan 8.370 nan 0.000 0.430 143 W N -0.064 121.052 121.300 -0.307 0.000 2.616 143 W HA 0.710 5.372 4.660 0.002 0.000 0.419 143 W C 1.558 177.996 176.519 -0.134 0.000 0.835 143 W CA -0.209 56.980 57.345 -0.260 0.000 2.483 143 W CB -0.726 28.411 29.460 -0.539 0.000 1.289 143 W HN 0.257 nan 8.180 nan 0.000 0.755 144 A N 0.493 123.337 122.820 0.041 0.000 2.168 144 A HA -0.111 4.210 4.320 0.002 0.000 0.215 144 A C 1.506 179.135 177.584 0.074 0.000 1.152 144 A CA 1.348 53.401 52.037 0.026 0.000 0.716 144 A CB -0.015 18.935 19.000 -0.083 0.000 0.794 144 A HN 0.136 nan 8.150 nan 0.000 0.465 145 N N -0.830 117.898 118.700 0.048 0.000 2.241 145 N HA 0.167 4.909 4.740 0.002 0.000 0.238 145 N C -0.309 175.180 175.510 -0.036 0.000 1.244 145 N CA -0.372 52.693 53.050 0.025 0.000 0.880 145 N CB 0.288 38.792 38.487 0.029 0.000 1.179 145 N HN 0.371 nan 8.380 nan 0.000 0.513 146 L N 0.765 121.942 121.223 -0.076 0.000 2.543 146 L HA 0.193 4.534 4.340 0.002 0.000 0.285 146 L C 1.431 178.220 176.870 -0.134 0.000 1.236 146 L CA 1.408 56.114 54.840 -0.224 0.000 0.871 146 L CB 0.049 41.905 42.059 -0.338 0.000 1.121 146 L HN 0.494 nan 8.230 nan 0.000 0.501 147 G N 2.385 111.090 108.800 -0.159 0.000 2.220 147 G HA2 -0.320 3.641 3.960 0.002 0.000 0.269 147 G HA3 -0.320 3.641 3.960 0.002 0.000 0.269 147 G C 0.597 175.472 174.900 -0.043 0.000 0.977 147 G CA 0.626 45.674 45.100 -0.087 0.000 0.634 147 G HN 0.654 nan 8.290 nan 0.000 0.539 148 K N 1.233 121.610 120.400 -0.038 0.000 2.154 148 K HA 0.501 4.823 4.320 0.002 0.000 0.264 148 K C 1.159 177.754 176.600 -0.007 0.000 1.008 148 K CA 0.263 56.544 56.287 -0.011 0.000 0.937 148 K CB 0.876 33.374 32.500 -0.004 0.000 1.002 148 K HN 0.436 nan 8.250 nan 0.000 0.469 149 S N 0.533 116.242 115.700 0.016 0.000 2.614 149 S HA -0.033 4.439 4.470 0.002 0.000 0.265 149 S C 1.230 175.848 174.600 0.030 0.000 1.303 149 S CA -0.463 57.755 58.200 0.029 0.000 1.000 149 S CB 1.449 64.684 63.200 0.057 0.000 0.935 149 S HN 0.759 nan 8.310 nan 0.000 0.551 150 Q N 0.261 120.080 119.800 0.031 0.000 2.045 150 Q HA -0.274 4.068 4.340 0.002 0.000 0.206 150 Q C 2.003 178.032 176.000 0.049 0.000 0.991 150 Q CA 2.389 58.204 55.803 0.019 0.000 0.851 150 Q CB -0.578 28.164 28.738 0.007 0.000 0.911 150 Q HN 0.980 nan 8.270 nan 0.000 0.418 151 H N 0.123 119.187 119.070 -0.010 0.000 2.265 151 H HA -0.159 4.398 4.556 0.002 0.000 0.295 151 H C 1.714 177.041 175.328 -0.003 0.000 1.084 151 H CA 2.431 58.475 56.048 -0.006 0.000 1.261 151 H CB -0.072 29.691 29.762 0.001 0.000 1.360 151 H HN 0.430 nan 8.280 nan 0.000 0.487 152 E N -0.072 120.129 120.200 0.003 0.000 2.097 152 E HA -0.261 4.090 4.350 0.002 0.000 0.196 152 E C 2.419 178.972 176.600 -0.077 0.000 1.000 152 E CA 1.041 57.408 56.400 -0.054 0.000 0.804 152 E CB -0.288 29.426 29.700 0.023 0.000 0.740 152 E HN 0.626 nan 8.360 nan 0.000 0.454 153 A N 1.289 124.085 122.820 -0.041 0.000 1.865 153 A HA -0.194 4.127 4.320 0.002 0.000 0.217 153 A C 2.227 179.780 177.584 -0.052 0.000 1.191 153 A CA 1.372 53.392 52.037 -0.028 0.000 0.623 153 A CB -0.734 18.258 19.000 -0.013 0.000 0.826 153 A HN 0.161 nan 8.150 nan 0.000 0.444 154 L N -1.048 120.122 121.223 -0.089 0.000 2.217 154 L HA -0.121 4.221 4.340 0.002 0.000 0.211 154 L C 3.026 179.797 176.870 -0.165 0.000 1.107 154 L CA 0.810 55.587 54.840 -0.105 0.000 0.783 154 L CB -0.695 41.311 42.059 -0.088 0.000 0.919 154 L HN 0.457 nan 8.230 nan 0.000 0.442 155 A N 0.148 122.816 122.820 -0.254 0.000 1.902 155 A HA -0.271 4.050 4.320 0.002 0.000 0.217 155 A C 2.168 179.676 177.584 -0.126 0.000 1.181 155 A CA 1.940 53.816 52.037 -0.268 0.000 0.623 155 A CB -0.606 18.204 19.000 -0.316 0.000 0.818 155 A HN 0.465 nan 8.150 nan 0.000 0.443 156 D N -0.398 119.965 120.400 -0.061 0.000 2.117 156 D HA -0.220 4.421 4.640 0.002 0.000 0.197 156 D C 1.848 178.144 176.300 -0.005 0.000 0.987 156 D CA 1.646 55.644 54.000 -0.003 0.000 0.829 156 D CB -0.157 40.646 40.800 0.005 0.000 0.961 156 D HN 0.662 nan 8.370 nan 0.000 0.460 157 E N 0.288 120.475 120.200 -0.022 0.000 2.023 157 E HA -0.213 4.138 4.350 0.002 0.000 0.196 157 E C 2.460 179.056 176.600 -0.007 0.000 1.003 157 E CA 0.997 57.394 56.400 -0.004 0.000 0.809 157 E CB 0.047 29.719 29.700 -0.047 0.000 0.755 157 E HN 0.175 nan 8.360 nan 0.000 0.449 158 R N -0.602 119.854 120.500 -0.073 0.000 2.094 158 R HA -0.172 4.169 4.340 0.002 0.000 0.239 158 R C 2.630 178.913 176.300 -0.029 0.000 1.137 158 R CA 1.734 57.778 56.100 -0.094 0.000 0.943 158 R CB -0.563 29.611 30.300 -0.211 0.000 0.850 158 R HN 0.402 nan 8.270 nan 0.000 0.433 159 H N 0.456 119.517 119.070 -0.014 0.000 2.293 159 H HA -0.047 4.510 4.556 0.002 0.000 0.300 159 H C 2.263 177.598 175.328 0.012 0.000 1.082 159 H CA 1.446 57.494 56.048 0.000 0.000 1.308 159 H CB -0.131 29.610 29.762 -0.036 0.000 1.375 159 H HN 0.165 nan 8.280 nan 0.000 0.495 160 R N -0.167 120.393 120.500 0.101 0.000 2.103 160 R HA -0.145 4.196 4.340 0.002 0.000 0.242 160 R C 2.384 178.797 176.300 0.188 0.000 1.142 160 R CA 1.071 57.184 56.100 0.023 0.000 0.960 160 R CB -0.380 29.845 30.300 -0.125 0.000 0.858 160 R HN 0.123 nan 8.270 nan 0.000 0.439 161 L N -0.488 120.843 121.223 0.179 0.000 2.005 161 L HA -0.158 4.183 4.340 0.002 0.000 0.207 161 L C 2.314 179.209 176.870 0.043 0.000 1.072 161 L CA 1.883 56.784 54.840 0.101 0.000 0.744 161 L CB -0.940 41.148 42.059 0.048 0.000 0.895 161 L HN 0.184 nan 8.230 nan 0.000 0.433 162 H N -0.896 118.180 119.070 0.008 0.000 2.421 162 H HA -0.068 4.489 4.556 0.002 0.000 0.298 162 H C 2.004 177.335 175.328 0.004 0.000 1.087 162 H CA 1.320 57.365 56.048 -0.004 0.000 1.330 162 H CB 0.168 29.941 29.762 0.018 0.000 1.388 162 H HN 0.336 nan 8.280 nan 0.000 0.526 163 A N -0.032 122.838 122.820 0.084 0.000 2.119 163 A HA 0.081 4.402 4.320 0.002 0.000 0.217 163 A C 2.390 179.969 177.584 -0.008 0.000 1.153 163 A CA 1.076 53.137 52.037 0.039 0.000 0.692 163 A CB -0.745 18.280 19.000 0.043 0.000 0.799 163 A HN 0.551 nan 8.150 nan 0.000 0.458 164 A N -0.797 122.009 122.820 -0.025 0.000 2.016 164 A HA 0.283 4.604 4.320 0.002 0.000 0.217 164 A C 0.960 178.468 177.584 -0.126 0.000 1.162 164 A CA 0.121 52.134 52.037 -0.040 0.000 0.662 164 A CB -0.428 18.514 19.000 -0.096 0.000 0.812 164 A HN 0.491 nan 8.150 nan 0.000 0.450 165 L N 0.862 121.939 121.223 -0.243 0.000 2.578 165 L HA 0.008 4.349 4.340 0.002 0.000 0.279 165 L C 0.533 177.232 176.870 -0.286 0.000 1.227 165 L CA 1.188 55.787 54.840 -0.400 0.000 0.900 165 L CB -0.836 40.855 42.059 -0.612 0.000 1.144 165 L HN 0.599 nan 8.230 nan 0.000 0.496 166 H N 1.994 121.024 119.070 -0.066 0.000 3.047 166 H HA -0.153 4.404 4.556 0.002 0.000 0.263 166 H C -0.037 175.280 175.328 -0.018 0.000 1.168 166 H CA 0.960 56.985 56.048 -0.038 0.000 1.152 166 H CB -1.116 28.624 29.762 -0.036 0.000 1.278 166 H HN 0.490 nan 8.280 nan 0.000 0.339 167 K N 0.704 121.142 120.400 0.064 0.000 2.166 167 K HA 0.472 4.794 4.320 0.002 0.000 0.245 167 K C 0.462 177.100 176.600 0.064 0.000 0.967 167 K CA -0.529 55.795 56.287 0.063 0.000 0.863 167 K CB 1.444 33.977 32.500 0.055 0.000 1.107 167 K HN -0.049 nan 8.250 nan 0.000 0.436 168 T N 1.692 116.293 114.554 0.078 0.000 2.727 168 T HA 0.283 4.634 4.350 0.002 0.000 0.298 168 T C 0.086 174.865 174.700 0.132 0.000 0.942 168 T CA -0.560 61.593 62.100 0.088 0.000 0.997 168 T CB 0.172 69.088 68.868 0.080 0.000 0.917 168 T HN 0.378 nan 8.240 nan 0.000 0.487 169 V N 2.412 122.411 119.914 0.141 0.000 2.994 169 V HA 0.747 4.868 4.120 0.002 0.000 0.318 169 V C -1.275 174.996 176.094 0.296 0.000 1.085 169 V CA -1.167 61.273 62.300 0.233 0.000 0.998 169 V CB 1.738 33.654 31.823 0.154 0.000 1.063 169 V HN 0.664 nan 8.190 nan 0.000 0.447 170 Y N 4.555 125.000 120.300 0.241 0.000 2.328 170 Y HA 0.783 5.333 4.550 0.001 0.000 0.333 170 Y C -0.835 175.215 175.900 0.251 0.000 0.958 170 Y CA -2.096 56.122 58.100 0.198 0.000 1.167 170 Y CB 1.462 40.036 38.460 0.189 0.000 1.151 170 Y HN 0.915 nan 8.280 nan 0.000 0.470 171 I N 5.728 126.228 120.570 -0.117 0.000 2.406 171 I HA 0.921 5.092 4.170 0.002 0.000 0.290 171 I C -1.429 174.446 176.117 -0.404 0.000 0.999 171 I CA -0.432 60.756 61.300 -0.187 0.000 1.124 171 I CB 1.167 39.128 38.000 -0.066 0.000 1.289 171 I HN 0.700 nan 8.210 nan 0.000 0.441 172 A N 8.011 130.576 122.820 -0.426 0.000 2.539 172 A HA 0.954 5.275 4.320 0.002 0.000 0.296 172 A C -3.037 174.440 177.584 -0.178 0.000 1.073 172 A CA -1.356 50.486 52.037 -0.325 0.000 0.700 172 A CB 1.671 20.386 19.000 -0.474 0.000 1.296 172 A HN 0.552 nan 8.150 nan 0.000 0.405 173 P HA 0.568 nan 4.420 nan 0.000 0.278 173 P C -0.959 176.277 177.300 -0.107 0.000 1.258 173 P CA -0.334 62.707 63.100 -0.098 0.000 0.811 173 P CB 0.954 32.621 31.700 -0.055 0.000 1.063 174 L N 0.245 121.386 121.223 -0.136 0.000 2.331 174 L HA 0.663 5.004 4.340 0.002 0.000 0.275 174 L C 1.261 178.086 176.870 -0.075 0.000 1.022 174 L CA -0.232 54.529 54.840 -0.133 0.000 0.812 174 L CB 1.614 43.521 42.059 -0.253 0.000 1.257 174 L HN 0.576 nan 8.230 nan 0.000 0.435 175 G N 0.825 109.595 108.800 -0.049 0.000 2.890 175 G HA2 0.201 4.162 3.960 0.002 0.000 0.199 175 G HA3 0.201 4.162 3.960 0.002 0.000 0.199 175 G C -0.683 174.178 174.900 -0.066 0.000 1.729 175 G CA -0.234 44.837 45.100 -0.048 0.000 0.767 175 G HN 0.309 nan 8.290 nan 0.000 0.804 176 K N 1.086 121.408 120.400 -0.131 0.000 2.350 176 K HA 0.375 4.696 4.320 0.002 0.000 0.279 176 K C 0.148 176.589 176.600 -0.266 0.000 1.027 176 K CA 0.015 56.114 56.287 -0.312 0.000 0.969 176 K CB 0.069 32.267 32.500 -0.502 0.000 0.954 176 K HN 0.525 nan 8.250 nan 0.000 0.474 177 H N 1.672 120.770 119.070 0.047 0.000 3.179 177 H HA -0.217 4.341 4.556 0.003 0.000 0.250 177 H C -0.422 174.954 175.328 0.079 0.000 1.142 177 H CA 1.139 57.222 56.048 0.058 0.000 1.165 177 H CB -1.682 28.106 29.762 0.043 0.000 1.253 177 H HN 0.715 nan 8.280 nan 0.000 0.325 178 K N -1.413 119.068 120.400 0.136 0.000 3.125 178 K HA -0.140 4.181 4.320 0.002 0.000 0.268 178 K C -0.172 176.511 176.600 0.139 0.000 1.078 178 K CA 0.925 57.273 56.287 0.102 0.000 0.775 178 K CB -1.274 31.334 32.500 0.179 0.000 1.253 178 K HN 0.453 nan 8.250 nan 0.000 0.486 179 L N -0.446 120.847 121.223 0.117 0.000 2.319 179 L HA 0.565 4.906 4.340 0.002 0.000 0.267 179 L C -1.952 174.980 176.870 0.103 0.000 1.011 179 L CA -2.821 52.118 54.840 0.165 0.000 0.818 179 L CB 1.642 43.789 42.059 0.147 0.000 1.316 179 L HN -0.185 nan 8.230 nan 0.000 0.432 180 P HA -0.028 nan 4.420 nan 0.000 0.269 180 P C -1.239 176.128 177.300 0.112 0.000 1.205 180 P CA 0.175 63.347 63.100 0.121 0.000 0.780 180 P CB 0.362 32.220 31.700 0.263 0.000 0.858 181 E N 0.930 121.188 120.200 0.097 0.000 2.428 181 E HA 0.425 4.776 4.350 0.002 0.000 0.307 181 E C 0.058 176.715 176.600 0.096 0.000 0.902 181 E CA -0.217 56.232 56.400 0.083 0.000 0.799 181 E CB 0.243 29.959 29.700 0.028 0.000 1.351 181 E HN 0.670 nan 8.360 nan 0.000 0.392 182 G N 2.645 111.524 108.800 0.132 0.000 2.575 182 G HA2 0.098 4.060 3.960 0.002 0.000 0.267 182 G HA3 0.098 4.060 3.960 0.002 0.000 0.267 182 G C 0.620 175.639 174.900 0.198 0.000 1.264 182 G CA 0.039 45.218 45.100 0.131 0.000 0.935 182 G HN 1.762 nan 8.290 nan 0.000 0.568 183 G N -1.437 107.446 108.800 0.138 0.000 2.384 183 G HA2 0.582 4.543 3.960 0.002 0.000 0.204 183 G HA3 0.582 4.543 3.960 0.002 0.000 0.204 183 G C -0.391 174.610 174.900 0.168 0.000 1.237 183 G CA 0.860 46.034 45.100 0.123 0.000 1.060 183 G HN 2.580 nan 8.290 nan 0.000 0.514 184 E N -2.369 117.940 120.200 0.181 0.000 2.433 184 E HA 0.699 5.051 4.350 0.002 0.000 0.278 184 E C -1.328 175.425 176.600 0.254 0.000 0.976 184 E CA -0.843 55.664 56.400 0.178 0.000 0.793 184 E CB 2.450 32.204 29.700 0.089 0.000 1.311 184 E HN 1.744 nan 8.360 nan 0.000 0.460 185 V N 1.190 121.222 119.914 0.197 0.000 2.656 185 V HA 0.857 4.978 4.120 0.002 0.000 0.307 185 V C -1.563 174.596 176.094 0.108 0.000 1.051 185 V CA -0.299 62.118 62.300 0.194 0.000 0.893 185 V CB 1.370 33.295 31.823 0.170 0.000 0.999 185 V HN 0.885 nan 8.190 nan 0.000 0.426 186 R N 4.410 124.964 120.500 0.090 0.000 2.766 186 R HA 0.665 5.006 4.340 0.002 0.000 0.270 186 R C -1.305 175.022 176.300 0.045 0.000 1.035 186 R CA -1.087 55.044 56.100 0.053 0.000 0.911 186 R CB 1.270 31.588 30.300 0.030 0.000 1.243 186 R HN 0.585 nan 8.270 nan 0.000 0.460 187 R N 1.061 121.582 120.500 0.036 0.000 2.215 187 R HA 0.324 4.665 4.340 0.002 0.000 0.337 187 R C -0.538 175.775 176.300 0.022 0.000 1.010 187 R CA -0.822 55.301 56.100 0.039 0.000 0.871 187 R CB 1.418 31.747 30.300 0.049 0.000 1.134 187 R HN 0.294 nan 8.270 nan 0.000 0.477 188 V N 3.893 123.800 119.914 -0.011 0.000 2.617 188 V HA -0.092 4.029 4.120 0.002 0.000 0.304 188 V C 1.058 177.123 176.094 -0.049 0.000 1.040 188 V CA 0.566 62.829 62.300 -0.061 0.000 1.149 188 V CB 0.966 32.712 31.823 -0.128 0.000 0.914 188 V HN 0.760 nan 8.190 nan 0.000 0.487 189 Q N 2.688 122.461 119.800 -0.045 0.000 2.391 189 Q HA 0.229 4.570 4.340 0.002 0.000 0.243 189 Q C 0.623 176.568 176.000 -0.093 0.000 0.874 189 Q CA 0.424 56.220 55.803 -0.012 0.000 0.950 189 Q CB 0.818 29.576 28.738 0.034 0.000 1.103 189 Q HN 0.741 nan 8.270 nan 0.000 0.544 190 K N 0.574 120.914 120.400 -0.099 0.000 2.397 190 K HA 0.499 4.820 4.320 0.002 0.000 0.253 190 K C -1.466 175.064 176.600 -0.116 0.000 0.932 190 K CA -0.356 55.871 56.287 -0.099 0.000 0.795 190 K CB 2.053 34.519 32.500 -0.056 0.000 1.159 190 K HN -0.239 nan 8.250 nan 0.000 0.424 191 V N 4.410 124.249 119.914 -0.125 0.000 2.444 191 V HA 0.365 4.486 4.120 0.002 0.000 0.294 191 V C -0.737 175.327 176.094 -0.050 0.000 1.022 191 V CA -0.704 61.529 62.300 -0.113 0.000 0.850 191 V CB 1.595 33.320 31.823 -0.163 0.000 0.992 191 V HN 0.833 nan 8.190 nan 0.000 0.426 192 Q N 1.357 121.159 119.800 0.003 0.000 2.399 192 Q HA 0.624 4.965 4.340 0.002 0.000 0.276 192 Q C -0.636 175.426 176.000 0.103 0.000 1.098 192 Q CA -0.606 55.221 55.803 0.041 0.000 0.827 192 Q CB 2.665 31.421 28.738 0.029 0.000 1.386 192 Q HN 0.693 nan 8.270 nan 0.000 0.443 193 T N 0.148 114.732 114.554 0.051 0.000 2.895 193 T HA 0.099 4.450 4.350 0.002 0.000 0.283 193 T C 0.859 175.591 174.700 0.053 0.000 1.014 193 T CA -0.425 61.685 62.100 0.018 0.000 1.037 193 T CB 1.087 69.904 68.868 -0.085 0.000 1.006 193 T HN 0.554 nan 8.240 nan 0.000 0.468 194 E N 2.095 122.359 120.200 0.106 0.000 2.068 194 E HA -0.262 4.090 4.350 0.002 0.000 0.207 194 E C 1.830 178.346 176.600 -0.140 0.000 1.032 194 E CA 1.985 58.530 56.400 0.242 0.000 0.839 194 E CB -0.147 29.770 29.700 0.362 0.000 0.758 194 E HN 0.833 nan 8.360 nan 0.000 0.457 195 Q N 0.441 119.788 119.800 -0.754 0.000 2.096 195 Q HA -0.235 4.106 4.340 0.002 0.000 0.208 195 Q C 2.017 177.840 176.000 -0.295 0.000 0.993 195 Q CA 2.220 57.482 55.803 -0.901 0.000 0.862 195 Q CB -0.055 28.164 28.738 -0.865 0.000 0.915 195 Q HN 0.320 nan 8.270 nan 0.000 0.416 196 E N -0.765 119.313 120.200 -0.203 0.000 2.051 196 E HA -0.183 4.168 4.350 0.002 0.000 0.192 196 E C 2.074 178.602 176.600 -0.120 0.000 0.991 196 E CA 1.535 57.860 56.400 -0.125 0.000 0.799 196 E CB 0.017 29.659 29.700 -0.097 0.000 0.748 196 E HN 0.235 nan 8.360 nan 0.000 0.449 197 V N 1.192 121.018 119.914 -0.147 0.000 2.407 197 V HA -0.270 3.851 4.120 0.002 0.000 0.248 197 V C 2.236 178.267 176.094 -0.104 0.000 1.055 197 V CA 1.825 64.003 62.300 -0.204 0.000 1.049 197 V CB -0.619 30.936 31.823 -0.447 0.000 0.662 197 V HN 0.323 nan 8.190 nan 0.000 0.455 198 A N -0.351 122.467 122.820 -0.003 0.000 1.873 198 A HA -0.191 4.130 4.320 0.002 0.000 0.215 198 A C 2.169 179.761 177.584 0.014 0.000 1.186 198 A CA 1.589 53.664 52.037 0.063 0.000 0.616 198 A CB -0.448 18.722 19.000 0.283 0.000 0.823 198 A HN 0.593 nan 8.150 nan 0.000 0.442 199 E N -0.030 120.172 120.200 0.003 0.000 2.070 199 E HA -0.212 4.140 4.350 0.002 0.000 0.197 199 E C 2.272 178.846 176.600 -0.042 0.000 1.004 199 E CA 1.161 57.553 56.400 -0.012 0.000 0.805 199 E CB -0.375 29.312 29.700 -0.021 0.000 0.744 199 E HN 0.600 nan 8.360 nan 0.000 0.451 200 A N 1.350 124.133 122.820 -0.062 0.000 2.024 200 A HA -0.080 4.241 4.320 0.002 0.000 0.220 200 A C 2.253 179.786 177.584 -0.085 0.000 1.164 200 A CA 1.579 53.571 52.037 -0.076 0.000 0.643 200 A CB -0.359 18.584 19.000 -0.094 0.000 0.806 200 A HN 0.272 nan 8.150 nan 0.000 0.451 201 A N -1.871 120.894 122.820 -0.092 0.000 2.251 201 A HA 0.432 4.753 4.320 0.002 0.000 0.209 201 A C 1.672 179.199 177.584 -0.096 0.000 1.187 201 A CA 1.070 53.040 52.037 -0.112 0.000 0.823 201 A CB -0.890 18.018 19.000 -0.152 0.000 0.846 201 A HN 1.867 nan 8.150 nan 0.000 0.486 202 G N -1.299 107.458 108.800 -0.073 0.000 2.137 202 G HA2 -0.241 3.720 3.960 0.002 0.000 0.237 202 G HA3 -0.241 3.720 3.960 0.002 0.000 0.237 202 G C 0.024 174.885 174.900 -0.065 0.000 1.002 202 G CA 0.525 45.584 45.100 -0.069 0.000 0.702 202 G HN 0.423 nan 8.290 nan 0.000 0.515 203 M N -0.174 119.400 119.600 -0.043 0.000 2.508 203 M HA 0.512 4.993 4.480 0.002 0.000 0.327 203 M C 0.795 177.091 176.300 -0.007 0.000 1.160 203 M CA -0.757 54.530 55.300 -0.022 0.000 0.980 203 M CB 1.615 34.231 32.600 0.027 0.000 1.693 203 M HN 0.101 nan 8.290 nan 0.000 0.452 204 R N 0.824 121.257 120.500 -0.112 0.000 2.490 204 R HA 0.301 4.642 4.340 0.002 0.000 0.278 204 R C -1.304 175.091 176.300 0.158 0.000 1.069 204 R CA -0.334 55.695 56.100 -0.118 0.000 1.080 204 R CB 0.880 30.816 30.300 -0.606 0.000 1.030 204 R HN 0.536 nan 8.270 nan 0.000 0.491 205 Y N 2.456 122.842 120.300 0.145 0.000 2.341 205 Y HA 0.376 4.927 4.550 0.002 0.000 0.337 205 Y C -1.357 174.755 175.900 0.353 0.000 1.014 205 Y CA -0.943 57.298 58.100 0.235 0.000 1.111 205 Y CB 0.883 39.439 38.460 0.160 0.000 1.194 205 Y HN 0.471 nan 8.280 nan 0.000 0.462 206 F N 6.673 126.338 119.950 -0.476 0.000 2.557 206 F HA 0.569 5.098 4.527 0.002 0.000 0.316 206 F C -1.452 173.921 175.800 -0.713 0.000 1.141 206 F CA -0.891 56.830 58.000 -0.465 0.000 0.922 206 F CB 1.102 39.769 39.000 -0.553 0.000 1.194 206 F HN 0.506 nan 8.300 nan 0.000 0.443 207 R N 6.071 125.936 120.500 -1.057 0.000 2.445 207 R HA 0.734 5.075 4.340 0.002 0.000 0.308 207 R C -1.747 174.070 176.300 -0.805 0.000 0.961 207 R CA -0.417 55.235 56.100 -0.747 0.000 0.862 207 R CB 0.843 30.971 30.300 -0.288 0.000 1.144 207 R HN 0.689 nan 8.270 nan 0.000 0.447 208 I N 3.903 124.128 120.570 -0.575 0.000 2.493 208 I HA 0.346 4.518 4.170 0.002 0.000 0.279 208 I C -0.379 175.552 176.117 -0.309 0.000 1.045 208 I CA -0.984 60.042 61.300 -0.456 0.000 1.106 208 I CB 2.061 39.756 38.000 -0.509 0.000 1.216 208 I HN 0.755 nan 8.210 nan 0.000 0.459 209 A N 5.454 128.155 122.820 -0.199 0.000 2.655 209 A HA 0.628 4.950 4.320 0.002 0.000 0.297 209 A C 0.529 178.039 177.584 -0.122 0.000 1.461 209 A CA -0.087 51.876 52.037 -0.123 0.000 1.146 209 A CB -0.313 18.645 19.000 -0.071 0.000 1.108 209 A HN 0.736 nan 8.150 nan 0.000 0.550 210 A N 3.217 125.951 122.820 -0.144 0.000 2.292 210 A HA 0.654 4.975 4.320 0.002 0.000 0.319 210 A C 0.658 178.178 177.584 -0.107 0.000 1.206 210 A CA -0.389 51.572 52.037 -0.126 0.000 0.835 210 A CB 0.241 19.166 19.000 -0.125 0.000 1.164 210 A HN 0.656 nan 8.150 nan 0.000 0.505 211 T N 2.132 116.614 114.554 -0.120 0.000 2.900 211 T HA 0.045 4.396 4.350 0.002 0.000 0.307 211 T C 0.987 175.667 174.700 -0.034 0.000 1.065 211 T CA 0.041 62.070 62.100 -0.118 0.000 1.105 211 T CB 0.463 69.161 68.868 -0.283 0.000 0.979 211 T HN 0.788 nan 8.240 nan 0.000 0.544 212 D N 0.861 121.315 120.400 0.090 0.000 1.254 212 D HA -0.165 4.476 4.640 0.002 0.000 0.325 212 D C 1.526 177.843 176.300 0.029 0.000 1.425 212 D CA 0.833 54.854 54.000 0.035 0.000 1.157 212 D CB -0.198 40.622 40.800 0.034 0.000 2.265 212 D HN 0.694 nan 8.370 nan 0.000 0.705 213 H N -1.068 118.106 119.070 0.173 0.000 2.522 213 H HA -0.045 4.512 4.556 0.002 0.000 0.301 213 H C 0.686 176.021 175.328 0.011 0.000 1.112 213 H CA 0.280 56.363 56.048 0.058 0.000 1.219 213 H CB -1.208 28.602 29.762 0.081 0.000 1.340 213 H HN 0.023 nan 8.280 nan 0.000 0.613 214 V N -4.414 115.566 119.914 0.109 0.000 3.102 214 V HA 0.274 4.396 4.120 0.002 0.000 0.312 214 V C -0.049 176.109 176.094 0.108 0.000 1.135 214 V CA -1.555 60.813 62.300 0.114 0.000 1.022 214 V CB 2.841 34.675 31.823 0.018 0.000 1.056 214 V HN 0.309 nan 8.190 nan 0.000 0.436 215 W N 2.434 123.736 121.300 0.003 0.000 2.193 215 W HA 0.342 5.003 4.660 0.002 0.000 0.338 215 W C -2.556 173.916 176.519 -0.078 0.000 1.310 215 W CA -1.010 56.288 57.345 -0.079 0.000 1.243 215 W CB 0.942 30.367 29.460 -0.059 0.000 1.165 215 W HN 0.492 nan 8.180 nan 0.000 0.566 216 P HA -0.002 nan 4.420 nan 0.000 0.271 216 P C -0.165 176.905 177.300 -0.384 0.000 1.216 216 P CA 0.401 63.106 63.100 -0.658 0.000 0.776 216 P CB 0.648 31.856 31.700 -0.819 0.000 0.881 217 T N 0.687 115.175 114.554 -0.111 0.000 2.802 217 T HA 0.116 4.468 4.350 0.002 0.000 0.305 217 T C -1.804 172.999 174.700 0.171 0.000 1.053 217 T CA -1.213 60.923 62.100 0.060 0.000 1.058 217 T CB -0.158 68.732 68.868 0.037 0.000 0.988 217 T HN 0.195 nan 8.240 nan 0.000 0.539 218 P HA -0.038 nan 4.420 nan 0.000 0.219 218 P C 1.194 178.684 177.300 0.316 0.000 1.146 218 P CA 0.861 64.220 63.100 0.432 0.000 0.808 218 P CB 0.060 31.868 31.700 0.180 0.000 0.779 219 E N -0.637 119.668 120.200 0.176 0.000 2.047 219 E HA -0.145 4.207 4.350 0.002 0.000 0.191 219 E C 1.753 178.428 176.600 0.126 0.000 0.987 219 E CA 1.245 57.725 56.400 0.134 0.000 0.799 219 E CB -1.010 28.738 29.700 0.080 0.000 0.752 219 E HN 0.380 nan 8.360 nan 0.000 0.449 220 N N 0.027 118.776 118.700 0.082 0.000 2.069 220 N HA -0.131 4.611 4.740 0.002 0.000 0.191 220 N C 1.750 177.345 175.510 0.141 0.000 1.031 220 N CA 1.071 54.157 53.050 0.061 0.000 0.852 220 N CB -0.140 38.347 38.487 0.000 0.000 1.018 220 N HN 0.098 nan 8.380 nan 0.000 0.423 221 I N 0.881 121.502 120.570 0.085 0.000 2.439 221 I HA -0.180 3.991 4.170 0.002 0.000 0.251 221 I C 1.502 177.737 176.117 0.196 0.000 1.139 221 I CA 0.788 62.105 61.300 0.029 0.000 1.438 221 I CB -0.172 37.588 38.000 -0.399 0.000 1.085 221 I HN 0.087 nan 8.210 nan 0.000 0.427 222 D N 0.818 121.375 120.400 0.262 0.000 2.097 222 D HA -0.198 4.443 4.640 0.002 0.000 0.195 222 D C 2.184 178.632 176.300 0.247 0.000 0.989 222 D CA 1.094 55.249 54.000 0.259 0.000 0.827 222 D CB -0.270 40.670 40.800 0.235 0.000 0.966 222 D HN 0.223 nan 8.370 nan 0.000 0.456 223 R N -0.310 120.338 120.500 0.248 0.000 2.103 223 R HA -0.188 4.153 4.340 0.002 0.000 0.242 223 R C 2.298 178.853 176.300 0.426 0.000 1.142 223 R CA 1.115 57.390 56.100 0.292 0.000 0.960 223 R CB -0.476 29.949 30.300 0.210 0.000 0.858 223 R HN 0.138 nan 8.270 nan 0.000 0.439 224 F N 1.111 121.225 119.950 0.273 0.000 2.146 224 F HA -0.086 4.442 4.527 0.002 0.000 0.298 224 F C 1.784 177.784 175.800 0.334 0.000 1.096 224 F CA 1.249 59.453 58.000 0.341 0.000 1.275 224 F CB -0.315 38.875 39.000 0.317 0.000 1.008 224 F HN -0.016 nan 8.300 nan 0.000 0.480 225 L N -0.012 121.295 121.223 0.139 0.000 1.989 225 L HA -0.245 4.096 4.340 0.002 0.000 0.211 225 L C 2.827 179.753 176.870 0.093 0.000 1.071 225 L CA 1.410 56.278 54.840 0.046 0.000 0.749 225 L CB -1.302 40.842 42.059 0.142 0.000 0.890 225 L HN 0.231 nan 8.230 nan 0.000 0.431 226 A N -0.287 122.624 122.820 0.151 0.000 1.908 226 A HA -0.295 4.026 4.320 0.002 0.000 0.218 226 A C 2.189 179.822 177.584 0.082 0.000 1.181 226 A CA 1.915 54.034 52.037 0.137 0.000 0.627 226 A CB -0.898 18.209 19.000 0.178 0.000 0.818 226 A HN 0.467 nan 8.150 nan 0.000 0.445 227 F N -1.298 118.584 119.950 -0.114 0.000 2.163 227 F HA -0.121 4.407 4.527 0.002 0.000 0.297 227 F C 2.115 177.671 175.800 -0.406 0.000 1.094 227 F CA 1.774 59.553 58.000 -0.368 0.000 1.290 227 F CB -0.384 38.179 39.000 -0.729 0.000 1.017 227 F HN 0.350 nan 8.300 nan 0.000 0.483 228 Y N 1.496 121.516 120.300 -0.466 0.000 2.128 228 Y HA -0.210 4.341 4.550 0.002 0.000 0.284 228 Y C 2.566 178.243 175.900 -0.371 0.000 1.154 228 Y CA 2.001 59.767 58.100 -0.555 0.000 1.149 228 Y CB -0.518 37.584 38.460 -0.597 0.000 0.976 228 Y HN -0.069 nan 8.280 nan 0.000 0.505 229 R N -0.675 119.785 120.500 -0.065 0.000 2.159 229 R HA -0.150 4.191 4.340 0.002 0.000 0.237 229 R C 2.118 178.291 176.300 -0.212 0.000 1.131 229 R CA 1.776 57.835 56.100 -0.069 0.000 0.982 229 R CB -0.646 29.689 30.300 0.058 0.000 0.868 229 R HN 0.562 nan 8.270 nan 0.000 0.453 230 T N -1.761 112.616 114.554 -0.295 0.000 3.057 230 T HA 0.154 4.505 4.350 0.002 0.000 0.254 230 T C 0.986 175.462 174.700 -0.374 0.000 1.094 230 T CA -0.149 61.782 62.100 -0.281 0.000 1.088 230 T CB -0.021 68.705 68.868 -0.237 0.000 0.934 230 T HN -0.028 nan 8.240 nan 0.000 0.497 231 L N 2.211 123.087 121.223 -0.579 0.000 2.529 231 L HA 0.237 4.578 4.340 0.002 0.000 0.287 231 L C -2.048 174.627 176.870 -0.325 0.000 1.241 231 L CA -1.582 52.916 54.840 -0.569 0.000 0.857 231 L CB -0.299 41.303 42.059 -0.761 0.000 1.113 231 L HN 0.095 nan 8.230 nan 0.000 0.504 232 P HA 0.034 nan 4.420 nan 0.000 0.276 232 P C 0.157 177.397 177.300 -0.100 0.000 1.230 232 P CA -0.347 62.693 63.100 -0.100 0.000 0.776 232 P CB 0.758 32.445 31.700 -0.022 0.000 0.888 233 Q N 2.520 122.274 119.800 -0.076 0.000 2.242 233 Q HA -0.255 4.086 4.340 0.002 0.000 0.211 233 Q C 0.482 176.488 176.000 0.010 0.000 0.992 233 Q CA 1.973 57.747 55.803 -0.048 0.000 0.889 233 Q CB -0.111 28.616 28.738 -0.020 0.000 0.913 233 Q HN 0.513 nan 8.270 nan 0.000 0.422 234 D N -0.901 119.513 120.400 0.024 0.000 2.722 234 D HA 0.227 4.868 4.640 0.002 0.000 0.239 234 D C -0.692 175.653 176.300 0.074 0.000 1.249 234 D CA -0.011 54.024 54.000 0.058 0.000 0.830 234 D CB 0.029 40.848 40.800 0.031 0.000 1.025 234 D HN 0.279 nan 8.370 nan 0.000 0.486 235 A N 0.496 123.360 122.820 0.072 0.000 2.363 235 A HA 0.380 4.701 4.320 0.002 0.000 0.270 235 A C -0.616 177.091 177.584 0.206 0.000 1.121 235 A CA -0.757 51.369 52.037 0.148 0.000 0.800 235 A CB 0.510 19.512 19.000 0.002 0.000 1.052 235 A HN 0.475 nan 8.150 nan 0.000 0.493 236 W N 4.553 125.935 121.300 0.137 0.000 2.329 236 W HA 0.517 5.179 4.660 0.002 0.000 0.312 236 W C -2.185 174.441 176.519 0.178 0.000 1.054 236 W CA -0.980 56.450 57.345 0.142 0.000 1.245 236 W CB 1.322 30.839 29.460 0.094 0.000 1.255 236 W HN 0.401 nan 8.180 nan 0.000 0.436 237 L N 6.514 127.690 121.223 -0.079 0.000 2.264 237 L HA 0.170 4.511 4.340 0.002 0.000 0.289 237 L C 0.415 177.212 176.870 -0.121 0.000 1.044 237 L CA -0.396 54.369 54.840 -0.125 0.000 0.807 237 L CB 0.841 42.666 42.059 -0.390 0.000 1.192 237 L HN 0.326 nan 8.230 nan 0.000 0.425 238 H N 5.237 124.322 119.070 0.024 0.000 2.683 238 H HA 0.290 4.848 4.556 0.002 0.000 0.270 238 H C -0.949 174.429 175.328 0.083 0.000 1.201 238 H CA -0.566 55.584 56.048 0.171 0.000 1.277 238 H CB 0.242 30.222 29.762 0.364 0.000 1.400 238 H HN 0.311 nan 8.280 nan 0.000 0.504 239 F N 3.589 123.473 119.950 -0.110 0.000 2.410 239 F HA 0.221 4.749 4.527 0.002 0.000 0.334 239 F C 0.782 176.519 175.800 -0.106 0.000 1.134 239 F CA 0.113 58.042 58.000 -0.117 0.000 1.227 239 F CB 0.638 39.561 39.000 -0.128 0.000 1.194 239 F HN 0.684 nan 8.300 nan 0.000 0.571 240 H N -0.327 118.824 119.070 0.136 0.000 3.112 240 H HA 0.564 5.122 4.556 0.002 0.000 0.347 240 H C -1.082 174.263 175.328 0.028 0.000 1.188 240 H CA -1.758 54.363 56.048 0.121 0.000 1.240 240 H CB 0.494 30.448 29.762 0.321 0.000 1.920 240 H HN 0.777 nan 8.280 nan 0.000 0.535 241 C N 1.864 121.236 119.300 0.119 0.000 3.925 241 C HA 0.634 5.095 4.460 0.002 0.000 0.259 241 C C 1.598 176.628 174.990 0.067 0.000 3.437 241 C CA 0.249 59.259 59.018 -0.013 0.000 1.834 241 C CB 0.898 28.603 27.740 -0.059 0.000 3.946 241 C HN 1.009 nan 8.230 nan 0.000 0.494 242 E N 1.194 121.381 120.200 -0.022 0.000 2.024 242 E HA 0.166 4.517 4.350 0.002 0.000 0.190 242 E C 1.923 178.524 176.600 0.002 0.000 0.974 242 E CA 1.899 58.278 56.400 -0.034 0.000 0.810 242 E CB -0.615 29.060 29.700 -0.042 0.000 0.775 242 E HN 0.749 nan 8.360 nan 0.000 0.453 243 A N -0.738 122.091 122.820 0.014 0.000 2.195 243 A HA 0.409 4.730 4.320 0.002 0.000 0.210 243 A C 1.640 179.271 177.584 0.078 0.000 1.165 243 A CA 0.785 52.848 52.037 0.043 0.000 0.806 243 A CB -0.423 18.601 19.000 0.040 0.000 0.847 243 A HN 0.591 nan 8.150 nan 0.000 0.482 244 G N -1.454 107.394 108.800 0.081 0.000 2.160 244 G HA2 -0.191 3.770 3.960 0.002 0.000 0.244 244 G HA3 -0.191 3.770 3.960 0.002 0.000 0.244 244 G C 0.698 175.657 174.900 0.100 0.000 1.022 244 G CA 0.900 46.068 45.100 0.115 0.000 0.741 244 G HN 1.273 nan 8.290 nan 0.000 0.508 245 V N -0.721 119.234 119.914 0.069 0.000 3.444 245 V HA 0.593 4.714 4.120 0.002 0.000 0.210 245 V C 2.523 178.621 176.094 0.007 0.000 1.217 245 V CA 2.086 64.437 62.300 0.085 0.000 1.302 245 V CB -0.344 31.560 31.823 0.135 0.000 1.341 245 V HN 0.802 nan 8.190 nan 0.000 0.522 246 G N 0.462 109.206 108.800 -0.093 0.000 2.701 246 G HA2 -0.263 3.699 3.960 0.002 0.000 0.215 246 G HA3 -0.263 3.699 3.960 0.002 0.000 0.215 246 G C 1.573 176.474 174.900 0.002 0.000 1.297 246 G CA 1.295 46.307 45.100 -0.147 0.000 0.807 246 G HN 0.513 nan 8.290 nan 0.000 0.608 247 R N -0.756 119.722 120.500 -0.036 0.000 2.081 247 R HA -0.033 4.309 4.340 0.002 0.000 0.235 247 R C 2.871 179.184 176.300 0.022 0.000 1.131 247 R CA 1.525 57.611 56.100 -0.024 0.000 0.960 247 R CB -0.753 29.514 30.300 -0.055 0.000 0.856 247 R HN 0.436 nan 8.270 nan 0.000 0.436 248 T N -0.329 114.228 114.554 0.005 0.000 2.788 248 T HA -0.111 4.240 4.350 0.002 0.000 0.268 248 T C 1.659 176.332 174.700 -0.046 0.000 1.044 248 T CA 1.859 63.958 62.100 -0.002 0.000 1.139 248 T CB -0.125 68.775 68.868 0.054 0.000 0.867 248 T HN 0.257 nan 8.240 nan 0.000 0.454 249 T N 1.462 116.041 114.554 0.041 0.000 2.904 249 T HA 0.182 4.533 4.350 0.002 0.000 0.267 249 T C 2.287 177.011 174.700 0.039 0.000 1.059 249 T CA 0.938 63.092 62.100 0.090 0.000 1.137 249 T CB -0.618 68.378 68.868 0.214 0.000 0.879 249 T HN 0.478 nan 8.240 nan 0.000 0.467 250 A N 1.277 124.093 122.820 -0.006 0.000 1.873 250 A HA -0.085 4.236 4.320 0.002 0.000 0.218 250 A C 1.919 179.006 177.584 -0.828 0.000 1.193 250 A CA 1.578 53.327 52.037 -0.480 0.000 0.629 250 A CB -1.043 17.549 19.000 -0.679 0.000 0.826 250 A HN 0.507 nan 8.150 nan 0.000 0.447 251 F N -0.856 118.623 119.950 -0.786 0.000 2.367 251 F HA 0.021 4.550 4.527 0.002 0.000 0.298 251 F C 2.511 177.628 175.800 -1.139 0.000 1.094 251 F CA 1.060 58.349 58.000 -1.185 0.000 1.409 251 F CB -0.324 37.715 39.000 -1.602 0.000 1.064 251 F HN 0.096 nan 8.300 nan 0.000 0.528 252 M N -0.668 118.495 119.600 -0.728 0.000 2.117 252 M HA -0.181 4.300 4.480 0.002 0.000 0.262 252 M C 2.158 178.342 176.300 -0.193 0.000 1.065 252 M CA 1.236 56.315 55.300 -0.369 0.000 1.114 252 M CB -0.534 31.982 32.600 -0.140 0.000 1.361 252 M HN -0.008 nan 8.290 nan 0.000 0.408 253 V N 0.470 120.265 119.914 -0.200 0.000 2.358 253 V HA -0.262 3.859 4.120 0.002 0.000 0.246 253 V C 2.323 178.336 176.094 -0.135 0.000 1.047 253 V CA 1.694 63.929 62.300 -0.108 0.000 1.035 253 V CB -0.512 31.268 31.823 -0.072 0.000 0.658 253 V HN 0.492 nan 8.190 nan 0.000 0.452 254 M N -0.331 119.060 119.600 -0.348 0.000 2.086 254 M HA -0.167 4.314 4.480 0.002 0.000 0.261 254 M C 2.273 178.552 176.300 -0.035 0.000 1.067 254 M CA 2.238 57.340 55.300 -0.330 0.000 1.116 254 M CB -0.857 31.185 32.600 -0.930 0.000 1.348 254 M HN 0.370 nan 8.290 nan 0.000 0.407 255 T N -0.175 114.380 114.554 0.002 0.000 2.746 255 T HA -0.176 4.175 4.350 0.002 0.000 0.267 255 T C 1.517 176.278 174.700 0.101 0.000 1.039 255 T CA 1.487 63.688 62.100 0.168 0.000 1.142 255 T CB -0.475 68.625 68.868 0.386 0.000 0.866 255 T HN 0.363 nan 8.240 nan 0.000 0.444 256 D N 1.056 121.497 120.400 0.068 0.000 2.116 256 D HA -0.114 4.527 4.640 0.002 0.000 0.193 256 D C 2.096 178.444 176.300 0.080 0.000 0.998 256 D CA 1.325 55.366 54.000 0.069 0.000 0.836 256 D CB -0.172 40.661 40.800 0.056 0.000 0.951 256 D HN 0.400 nan 8.370 nan 0.000 0.449 257 M N -0.568 119.086 119.600 0.091 0.000 2.062 257 M HA -0.165 4.317 4.480 0.002 0.000 0.259 257 M C 2.322 178.627 176.300 0.009 0.000 1.076 257 M CA 0.671 56.030 55.300 0.098 0.000 1.122 257 M CB -0.494 32.205 32.600 0.164 0.000 1.312 257 M HN 0.002 nan 8.290 nan 0.000 0.412 258 L N 0.748 121.925 121.223 -0.077 0.000 2.030 258 L HA -0.283 4.058 4.340 0.002 0.000 0.222 258 L C 2.426 179.313 176.870 0.028 0.000 1.082 258 L CA 2.052 56.727 54.840 -0.275 0.000 0.785 258 L CB -0.882 40.818 42.059 -0.598 0.000 0.895 258 L HN 0.316 nan 8.230 nan 0.000 0.439 259 K N -1.276 119.185 120.400 0.100 0.000 2.305 259 K HA 0.005 4.326 4.320 0.002 0.000 0.199 259 K C -0.074 176.596 176.600 0.118 0.000 1.047 259 K CA 0.830 57.236 56.287 0.198 0.000 0.976 259 K CB 0.174 32.811 32.500 0.227 0.000 0.765 259 K HN 0.395 nan 8.250 nan 0.000 0.474 260 N N 0.902 119.653 118.700 0.085 0.000 2.703 260 N HA 0.116 4.858 4.740 0.002 0.000 0.283 260 N C -2.420 173.128 175.510 0.063 0.000 1.851 260 N CA -1.031 52.057 53.050 0.065 0.000 0.826 260 N CB 1.752 40.273 38.487 0.056 0.000 1.239 260 N HN 0.049 nan 8.380 nan 0.000 0.495 261 P HA -0.040 nan 4.420 nan 0.000 0.239 261 P C 0.438 177.736 177.300 -0.002 0.000 1.184 261 P CA 0.861 63.955 63.100 -0.010 0.000 0.760 261 P CB 0.510 32.195 31.700 -0.026 0.000 0.884 262 S N 0.051 115.768 115.700 0.029 0.000 2.388 262 S HA -0.003 4.469 4.470 0.002 0.000 0.223 262 S C 1.318 175.963 174.600 0.074 0.000 1.034 262 S CA 0.332 58.553 58.200 0.035 0.000 0.963 262 S CB -0.844 62.371 63.200 0.026 0.000 0.827 262 S HN 0.194 nan 8.310 nan 0.000 0.481 263 V N 2.528 122.497 119.914 0.091 0.000 2.963 263 V HA 0.427 4.548 4.120 0.002 0.000 0.306 263 V C 0.294 176.498 176.094 0.184 0.000 1.077 263 V CA -1.001 61.366 62.300 0.111 0.000 1.124 263 V CB 0.665 32.544 31.823 0.095 0.000 0.987 263 V HN 0.391 nan 8.190 nan 0.000 0.487 264 S N 4.568 120.351 115.700 0.138 0.000 2.603 264 S HA 0.292 4.763 4.470 0.002 0.000 0.268 264 S C 0.969 175.550 174.600 -0.032 0.000 1.317 264 S CA -0.197 58.069 58.200 0.111 0.000 1.012 264 S CB 1.160 64.390 63.200 0.050 0.000 0.926 264 S HN 1.025 nan 8.310 nan 0.000 0.539 265 L N 0.947 121.923 121.223 -0.411 0.000 2.043 265 L HA -0.195 4.147 4.340 0.002 0.000 0.212 265 L C 2.708 179.449 176.870 -0.214 0.000 1.075 265 L CA 2.153 56.584 54.840 -0.682 0.000 0.752 265 L CB -0.529 40.978 42.059 -0.921 0.000 0.891 265 L HN 0.995 nan 8.230 nan 0.000 0.432 266 K N -0.276 120.049 120.400 -0.125 0.000 1.985 266 K HA -0.231 4.090 4.320 0.002 0.000 0.210 266 K C 1.737 178.396 176.600 0.099 0.000 1.047 266 K CA 1.948 58.228 56.287 -0.012 0.000 0.932 266 K CB -0.137 32.293 32.500 -0.117 0.000 0.716 266 K HN 0.323 nan 8.250 nan 0.000 0.439 267 D N 0.854 121.309 120.400 0.091 0.000 2.116 267 D HA -0.204 4.437 4.640 0.002 0.000 0.193 267 D C 2.005 178.405 176.300 0.166 0.000 0.998 267 D CA 1.595 55.684 54.000 0.150 0.000 0.836 267 D CB -0.201 40.662 40.800 0.105 0.000 0.951 267 D HN 0.338 nan 8.370 nan 0.000 0.449 268 I N 0.632 121.273 120.570 0.119 0.000 2.179 268 I HA -0.239 3.932 4.170 0.002 0.000 0.242 268 I C 2.569 178.763 176.117 0.129 0.000 1.088 268 I CA 0.617 61.985 61.300 0.114 0.000 1.357 268 I CB -0.258 37.802 38.000 0.100 0.000 1.051 268 I HN -0.012 nan 8.210 nan 0.000 0.409 269 L N -0.491 120.805 121.223 0.121 0.000 1.989 269 L HA -0.266 4.075 4.340 0.002 0.000 0.211 269 L C 2.697 179.716 176.870 0.248 0.000 1.071 269 L CA 1.855 56.754 54.840 0.098 0.000 0.749 269 L CB -0.886 41.169 42.059 -0.007 0.000 0.890 269 L HN 0.167 nan 8.230 nan 0.000 0.431 270 Y N -0.014 120.405 120.300 0.198 0.000 2.097 270 Y HA -0.341 4.210 4.550 0.002 0.000 0.282 270 Y C 3.009 179.007 175.900 0.162 0.000 1.152 270 Y CA 1.784 60.016 58.100 0.220 0.000 1.136 270 Y CB -0.176 38.418 38.460 0.222 0.000 0.975 270 Y HN 0.055 nan 8.280 nan 0.000 0.498 271 R N -0.062 120.615 120.500 0.294 0.000 2.094 271 R HA -0.232 4.110 4.340 0.002 0.000 0.239 271 R C 2.227 178.593 176.300 0.110 0.000 1.137 271 R CA 1.913 58.113 56.100 0.166 0.000 0.943 271 R CB -0.220 30.158 30.300 0.130 0.000 0.850 271 R HN 0.249 nan 8.270 nan 0.000 0.433 272 Q N -0.615 119.252 119.800 0.111 0.000 2.226 272 Q HA -0.200 4.142 4.340 0.002 0.000 0.204 272 Q C 1.873 177.916 176.000 0.073 0.000 0.975 272 Q CA 1.490 57.339 55.803 0.077 0.000 0.866 272 Q CB -0.328 28.455 28.738 0.075 0.000 0.915 272 Q HN 0.633 nan 8.270 nan 0.000 0.440 273 H N 0.689 119.741 119.070 -0.031 0.000 2.317 273 H HA 0.020 4.577 4.556 0.002 0.000 0.304 273 H C 0.933 176.211 175.328 -0.082 0.000 1.067 273 H CA 0.853 56.831 56.048 -0.116 0.000 1.352 273 H CB 0.486 30.110 29.762 -0.230 0.000 1.398 273 H HN 0.269 nan 8.280 nan 0.000 0.510 274 E N 0.974 121.058 120.200 -0.193 0.000 2.510 274 E HA -0.092 4.259 4.350 0.002 0.000 0.202 274 E C 1.824 178.341 176.600 -0.139 0.000 1.072 274 E CA 0.863 57.129 56.400 -0.224 0.000 0.883 274 E CB -0.036 29.635 29.700 -0.048 0.000 0.818 274 E HN 0.712 nan 8.360 nan 0.000 0.548 275 I N -4.803 115.711 120.570 -0.094 0.000 3.956 275 I HA 0.393 4.565 4.170 0.002 0.000 0.333 275 I C 1.284 177.368 176.117 -0.055 0.000 1.302 275 I CA 0.291 61.562 61.300 -0.048 0.000 1.122 275 I CB 0.778 38.771 38.000 -0.011 0.000 1.013 275 I HN 0.023 nan 8.210 nan 0.000 0.405 276 G N 0.900 109.641 108.800 -0.099 0.000 2.273 276 G HA2 -0.094 3.868 3.960 0.002 0.000 0.162 276 G HA3 -0.094 3.868 3.960 0.002 0.000 0.162 276 G C 0.481 175.382 174.900 0.002 0.000 1.006 276 G CA -0.392 44.678 45.100 -0.051 0.000 0.704 276 G HN 0.697 nan 8.290 nan 0.000 0.487 277 G N -0.417 108.387 108.800 0.007 0.000 2.543 277 G HA2 0.601 4.563 3.960 0.002 0.000 0.290 277 G HA3 0.601 4.563 3.960 0.002 0.000 0.290 277 G C -0.078 174.919 174.900 0.162 0.000 1.310 277 G CA -0.475 44.676 45.100 0.086 0.000 1.025 277 G HN 0.569 nan 8.290 nan 0.000 0.502 278 F N -0.887 119.037 119.950 -0.042 0.000 2.399 278 F HA 0.517 5.045 4.527 0.002 0.000 0.313 278 F C -0.236 175.305 175.800 -0.432 0.000 1.202 278 F CA -0.774 57.122 58.000 -0.173 0.000 1.192 278 F CB 0.923 39.748 39.000 -0.292 0.000 1.256 278 F HN 0.386 nan 8.300 nan 0.000 0.558 279 Y N 3.357 122.566 120.300 -1.818 0.000 2.342 279 Y HA 0.272 4.823 4.550 0.002 0.000 0.338 279 Y C -0.951 174.323 175.900 -1.044 0.000 0.965 279 Y CA -0.782 56.337 58.100 -1.635 0.000 1.159 279 Y CB 0.495 37.268 38.460 -2.811 0.000 1.157 279 Y HN 0.622 nan 8.280 nan 0.000 0.486 280 Y N 4.987 124.781 120.300 -0.844 0.000 2.676 280 Y HA 0.320 4.871 4.550 0.002 0.000 0.331 280 Y C 1.013 176.573 175.900 -0.566 0.000 1.128 280 Y CA -0.266 57.582 58.100 -0.421 0.000 1.360 280 Y CB 0.197 38.576 38.460 -0.135 0.000 1.176 280 Y HN 0.761 nan 8.280 nan 0.000 0.518 281 G N 0.112 108.277 108.800 -1.057 0.000 2.537 281 G HA2 0.357 4.318 3.960 0.002 0.000 0.323 281 G HA3 0.357 4.318 3.960 0.002 0.000 0.323 281 G C -0.985 174.015 174.900 0.166 0.000 1.207 281 G CA -0.895 43.953 45.100 -0.420 0.000 0.976 281 G HN 0.333 nan 8.290 nan 0.000 0.487 282 E N -1.117 119.220 120.200 0.228 0.000 2.415 282 E HA 0.443 4.794 4.350 0.002 0.000 0.262 282 E C -0.778 176.093 176.600 0.451 0.000 1.038 282 E CA -0.168 56.387 56.400 0.258 0.000 0.921 282 E CB 0.591 30.364 29.700 0.123 0.000 0.950 282 E HN 0.530 nan 8.360 nan 0.000 0.438 283 F N -1.820 118.231 119.950 0.168 0.000 2.744 283 F HA 0.369 4.898 4.527 0.002 0.000 0.311 283 F C -2.941 172.914 175.800 0.092 0.000 1.144 283 F CA -2.715 55.382 58.000 0.162 0.000 0.938 283 F CB 0.828 39.987 39.000 0.266 0.000 1.292 283 F HN 0.206 nan 8.300 nan 0.000 0.444 284 P HA 0.128 nan 4.420 nan 0.000 0.257 284 P C -0.210 176.914 177.300 -0.293 0.000 1.269 284 P CA 0.497 63.537 63.100 -0.099 0.000 1.122 284 P CB 0.037 31.753 31.700 0.027 0.000 1.285 285 I N 3.931 124.163 120.570 -0.564 0.000 2.587 285 I HA 0.047 4.218 4.170 0.002 0.000 0.284 285 I C 1.115 177.094 176.117 -0.230 0.000 1.134 285 I CA 0.558 61.521 61.300 -0.562 0.000 1.410 285 I CB 0.030 37.733 38.000 -0.495 0.000 1.392 285 I HN 0.132 nan 8.210 nan 0.000 0.545 286 K N 5.670 125.983 120.400 -0.145 0.000 2.701 286 K HA 0.259 4.580 4.320 0.002 0.000 0.212 286 K C -0.259 176.304 176.600 -0.061 0.000 1.035 286 K CA -0.449 55.787 56.287 -0.086 0.000 1.048 286 K CB 1.588 34.047 32.500 -0.069 0.000 1.234 286 K HN 0.720 nan 8.250 nan 0.000 0.540 287 T N -0.923 113.602 114.554 -0.049 0.000 2.862 287 T HA 0.456 4.807 4.350 0.002 0.000 0.276 287 T C 0.174 174.866 174.700 -0.013 0.000 0.974 287 T CA -0.770 61.316 62.100 -0.024 0.000 0.966 287 T CB 1.211 70.069 68.868 -0.018 0.000 1.072 287 T HN 0.006 nan 8.240 nan 0.000 0.538 288 K N 0.919 121.321 120.400 0.002 0.000 2.098 288 K HA 0.321 4.642 4.320 0.002 0.000 0.261 288 K C 0.904 177.518 176.600 0.024 0.000 0.987 288 K CA -0.798 55.498 56.287 0.015 0.000 0.916 288 K CB 0.838 33.356 32.500 0.029 0.000 1.039 288 K HN 0.828 nan 8.250 nan 0.000 0.455 289 D N 1.545 121.961 120.400 0.027 0.000 2.263 289 D HA -0.282 4.360 4.640 0.002 0.000 0.193 289 D C 1.177 177.514 176.300 0.062 0.000 1.013 289 D CA 1.807 55.829 54.000 0.037 0.000 0.892 289 D CB 0.296 41.115 40.800 0.031 0.000 0.909 289 D HN 0.526 nan 8.370 nan 0.000 0.449 290 K N -0.725 119.719 120.400 0.073 0.000 2.366 290 K HA -0.035 4.287 4.320 0.002 0.000 0.198 290 K C 0.399 177.100 176.600 0.168 0.000 1.044 290 K CA 0.956 57.312 56.287 0.115 0.000 0.973 290 K CB 0.317 32.882 32.500 0.109 0.000 0.767 290 K HN 0.169 nan 8.250 nan 0.000 0.475 291 D N -0.287 120.154 120.400 0.069 0.000 2.402 291 D HA -0.001 4.640 4.640 0.002 0.000 0.216 291 D C 1.212 177.387 176.300 -0.207 0.000 1.128 291 D CA 0.199 54.141 54.000 -0.097 0.000 0.833 291 D CB 0.844 41.587 40.800 -0.095 0.000 0.971 291 D HN 0.177 nan 8.370 nan 0.000 0.503 292 S N 0.902 116.595 115.700 -0.013 0.000 2.402 292 S HA -0.186 4.286 4.470 0.002 0.000 0.233 292 S C 2.032 176.645 174.600 0.021 0.000 1.030 292 S CA 0.545 58.751 58.200 0.009 0.000 1.003 292 S CB -1.042 62.197 63.200 0.064 0.000 0.813 292 S HN 0.607 nan 8.310 nan 0.000 0.477 293 W N 2.365 123.711 121.300 0.077 0.000 2.387 293 W HA 0.001 4.662 4.660 0.002 0.000 0.272 293 W C 1.198 177.836 176.519 0.197 0.000 1.224 293 W CA 0.907 58.320 57.345 0.113 0.000 1.210 293 W CB -0.638 28.880 29.460 0.097 0.000 1.125 293 W HN 0.313 nan 8.180 nan 0.000 0.572 294 K N 0.556 120.542 120.400 -0.690 0.000 2.228 294 K HA -0.049 4.273 4.320 0.002 0.000 0.202 294 K C 2.156 178.738 176.600 -0.031 0.000 1.051 294 K CA 1.639 57.575 56.287 -0.584 0.000 0.960 294 K CB -0.312 31.686 32.500 -0.836 0.000 0.743 294 K HN -0.018 nan 8.250 nan 0.000 0.458 295 T N 2.512 117.089 114.554 0.038 0.000 2.565 295 T HA -0.261 4.091 4.350 0.002 0.000 0.265 295 T C 1.790 176.546 174.700 0.094 0.000 1.082 295 T CA 2.246 64.418 62.100 0.120 0.000 1.173 295 T CB -0.325 68.566 68.868 0.038 0.000 0.864 295 T HN 0.437 nan 8.240 nan 0.000 0.425 296 K N 0.528 120.910 120.400 -0.030 0.000 2.160 296 K HA -0.197 4.124 4.320 0.002 0.000 0.206 296 K C 1.922 178.484 176.600 -0.063 0.000 1.047 296 K CA 1.876 58.109 56.287 -0.089 0.000 0.930 296 K CB -0.657 31.686 32.500 -0.262 0.000 0.720 296 K HN 0.477 nan 8.250 nan 0.000 0.450 297 Y N -0.312 120.089 120.300 0.168 0.000 2.286 297 Y HA -0.097 4.455 4.550 0.002 0.000 0.293 297 Y C 1.988 177.931 175.900 0.072 0.000 1.124 297 Y CA 0.713 58.889 58.100 0.125 0.000 1.178 297 Y CB -0.175 38.334 38.460 0.082 0.000 1.010 297 Y HN -0.048 nan 8.280 nan 0.000 0.536 298 Y N 0.056 120.512 120.300 0.259 0.000 2.242 298 Y HA -0.164 4.387 4.550 0.002 0.000 0.291 298 Y C 2.339 178.359 175.900 0.199 0.000 1.137 298 Y CA 1.074 59.326 58.100 0.254 0.000 1.181 298 Y CB -0.362 38.224 38.460 0.211 0.000 0.989 298 Y HN -0.034 nan 8.280 nan 0.000 0.527 299 R N -0.191 120.468 120.500 0.265 0.000 2.090 299 R HA -0.153 4.188 4.340 0.002 0.000 0.228 299 R C 2.181 178.544 176.300 0.105 0.000 1.110 299 R CA 1.378 57.569 56.100 0.152 0.000 0.973 299 R CB -0.263 30.097 30.300 0.100 0.000 0.869 299 R HN 0.417 nan 8.270 nan 0.000 0.440 300 E N 1.394 121.657 120.200 0.104 0.000 2.106 300 E HA -0.188 4.163 4.350 0.002 0.000 0.192 300 E C 1.501 178.054 176.600 -0.078 0.000 0.984 300 E CA 1.175 57.554 56.400 -0.035 0.000 0.806 300 E CB 0.219 29.883 29.700 -0.060 0.000 0.750 300 E HN 0.214 nan 8.360 nan 0.000 0.458 301 K N 0.297 120.750 120.400 0.087 0.000 2.025 301 K HA -0.101 4.220 4.320 0.002 0.000 0.207 301 K C 2.252 178.811 176.600 -0.068 0.000 1.049 301 K CA 1.389 57.720 56.287 0.072 0.000 0.933 301 K CB -0.153 32.571 32.500 0.373 0.000 0.714 301 K HN 0.222 nan 8.250 nan 0.000 0.438 302 I N 0.945 121.580 120.570 0.108 0.000 2.264 302 I HA -0.285 3.886 4.170 0.002 0.000 0.248 302 I C 2.178 178.257 176.117 -0.063 0.000 1.111 302 I CA 1.122 62.471 61.300 0.081 0.000 1.382 302 I CB -0.242 37.845 38.000 0.144 0.000 1.060 302 I HN -0.049 nan 8.210 nan 0.000 0.418 303 V N 0.085 119.936 119.914 -0.105 0.000 2.453 303 V HA -0.214 3.907 4.120 0.002 0.000 0.247 303 V C 2.382 178.327 176.094 -0.247 0.000 1.048 303 V CA 1.270 63.491 62.300 -0.130 0.000 1.049 303 V CB -0.388 31.370 31.823 -0.108 0.000 0.672 303 V HN 0.357 nan 8.190 nan 0.000 0.457 304 M N 0.280 119.571 119.600 -0.515 0.000 2.319 304 M HA -0.010 4.471 4.480 0.002 0.000 0.265 304 M C 2.258 177.999 176.300 -0.931 0.000 1.068 304 M CA 1.474 56.234 55.300 -0.900 0.000 1.118 304 M CB -1.087 30.375 32.600 -1.897 0.000 1.395 304 M HN 0.536 nan 8.290 nan 0.000 0.435 305 I N -1.262 118.859 120.570 -0.748 0.000 2.394 305 I HA -0.115 4.056 4.170 0.002 0.000 0.251 305 I C 2.127 178.202 176.117 -0.070 0.000 1.136 305 I CA 1.487 62.576 61.300 -0.352 0.000 1.425 305 I CB -1.103 36.755 38.000 -0.237 0.000 1.079 305 I HN 0.280 nan 8.210 nan 0.000 0.425 306 E N 0.366 120.518 120.200 -0.081 0.000 2.150 306 E HA -0.198 4.153 4.350 0.002 0.000 0.193 306 E C 2.075 178.768 176.600 0.155 0.000 0.985 306 E CA 0.728 57.150 56.400 0.037 0.000 0.814 306 E CB 0.042 29.744 29.700 0.003 0.000 0.752 306 E HN 0.541 nan 8.360 nan 0.000 0.466 307 Q N -0.501 119.390 119.800 0.150 0.000 2.187 307 Q HA -0.105 4.236 4.340 0.002 0.000 0.199 307 Q C 1.845 178.143 176.000 0.497 0.000 0.957 307 Q CA 0.644 56.665 55.803 0.363 0.000 0.857 307 Q CB -0.207 28.772 28.738 0.402 0.000 0.929 307 Q HN 0.312 nan 8.270 nan 0.000 0.453 308 F N 0.137 120.190 119.950 0.173 0.000 2.146 308 F HA -0.230 4.299 4.527 0.002 0.000 0.298 308 F C 2.178 178.006 175.800 0.046 0.000 1.096 308 F CA 1.059 59.038 58.000 -0.036 0.000 1.275 308 F CB -0.408 38.430 39.000 -0.269 0.000 1.008 308 F HN 0.082 nan 8.300 nan 0.000 0.480 309 Y N 0.729 121.047 120.300 0.031 0.000 2.128 309 Y HA -0.312 4.239 4.550 0.002 0.000 0.284 309 Y C 2.859 178.700 175.900 -0.098 0.000 1.154 309 Y CA 2.256 60.330 58.100 -0.043 0.000 1.149 309 Y CB -0.400 38.072 38.460 0.020 0.000 0.976 309 Y HN -0.017 nan 8.280 nan 0.000 0.505 310 R N -1.000 119.552 120.500 0.087 0.000 2.096 310 R HA -0.249 4.093 4.340 0.002 0.000 0.235 310 R C 2.255 178.451 176.300 -0.174 0.000 1.127 310 R CA 1.756 57.891 56.100 0.058 0.000 0.968 310 R CB -0.736 29.745 30.300 0.302 0.000 0.861 310 R HN 0.582 nan 8.270 nan 0.000 0.440 311 Y N 0.534 120.496 120.300 -0.563 0.000 2.114 311 Y HA -0.237 4.314 4.550 0.002 0.000 0.284 311 Y C 1.893 177.291 175.900 -0.837 0.000 1.143 311 Y CA 1.774 59.100 58.100 -1.289 0.000 1.135 311 Y CB -0.528 37.188 38.460 -1.240 0.000 0.980 311 Y HN -0.165 nan 8.280 nan 0.000 0.499 312 V N 1.104 120.522 119.914 -0.827 0.000 2.233 312 V HA -0.378 3.744 4.120 0.002 0.000 0.247 312 V C 2.498 178.325 176.094 -0.445 0.000 1.050 312 V CA 2.363 64.265 62.300 -0.663 0.000 1.010 312 V CB -0.937 30.531 31.823 -0.593 0.000 0.637 312 V HN 0.450 nan 8.190 nan 0.000 0.444 313 Q N -0.138 119.383 119.800 -0.465 0.000 2.173 313 Q HA -0.276 4.066 4.340 0.002 0.000 0.208 313 Q C 2.119 177.959 176.000 -0.266 0.000 0.989 313 Q CA 1.899 57.500 55.803 -0.336 0.000 0.872 313 Q CB -0.423 28.126 28.738 -0.315 0.000 0.909 313 Q HN 0.732 nan 8.270 nan 0.000 0.420 314 E N -0.174 119.836 120.200 -0.317 0.000 2.371 314 E HA -0.053 4.299 4.350 0.002 0.000 0.194 314 E C 0.412 176.816 176.600 -0.326 0.000 1.012 314 E CA 0.308 56.560 56.400 -0.247 0.000 0.860 314 E CB 0.159 29.783 29.700 -0.126 0.000 0.811 314 E HN 0.356 nan 8.360 nan 0.000 0.502 315 N N -0.445 117.964 118.700 -0.485 0.000 2.238 315 N HA 0.110 4.851 4.740 0.002 0.000 0.235 315 N C 0.806 176.038 175.510 -0.464 0.000 1.209 315 N CA -0.183 52.601 53.050 -0.443 0.000 0.879 315 N CB 0.581 38.695 38.487 -0.623 0.000 1.136 315 N HN -0.065 nan 8.380 nan 0.000 0.517 316 R N 1.352 121.631 120.500 -0.368 0.000 2.088 316 R HA -0.115 4.226 4.340 0.002 0.000 0.232 316 R C 2.012 178.058 176.300 -0.424 0.000 1.136 316 R CA 1.847 57.709 56.100 -0.396 0.000 0.926 316 R CB -0.298 29.872 30.300 -0.217 0.000 0.837 316 R HN 0.233 nan 8.270 nan 0.000 0.429 317 A N 1.109 123.765 122.820 -0.273 0.000 1.906 317 A HA -0.278 4.043 4.320 0.002 0.000 0.222 317 A C 0.899 178.344 177.584 -0.232 0.000 1.282 317 A CA 2.331 54.244 52.037 -0.207 0.000 0.675 317 A CB -1.020 17.893 19.000 -0.146 0.000 0.838 317 A HN 0.565 nan 8.150 nan 0.000 0.469 318 D N -1.990 118.253 120.400 -0.261 0.000 2.277 318 D HA 0.419 5.061 4.640 0.002 0.000 0.279 318 D C 1.183 177.280 176.300 -0.340 0.000 1.197 318 D CA 0.778 54.642 54.000 -0.228 0.000 1.037 318 D CB -0.141 40.559 40.800 -0.167 0.000 1.128 318 D HN 0.264 nan 8.370 nan 0.000 0.531 319 G N -1.397 107.252 108.800 -0.252 0.000 4.222 319 G HA2 0.202 4.163 3.960 0.002 0.000 0.301 319 G HA3 0.202 4.163 3.960 0.002 0.000 0.301 319 G C -0.872 173.966 174.900 -0.102 0.000 1.171 319 G CA -0.506 44.451 45.100 -0.238 0.000 0.937 319 G HN 0.430 nan 8.290 nan 0.000 0.557 320 Y N -0.794 119.476 120.300 -0.050 0.000 3.234 320 Y HA -0.286 4.265 4.550 0.002 0.000 0.207 320 Y C 1.698 177.640 175.900 0.070 0.000 1.316 320 Y CA 0.534 58.618 58.100 -0.027 0.000 1.309 320 Y CB -2.509 35.965 38.460 0.023 0.000 1.408 320 Y HN 0.487 nan 8.280 nan 0.000 0.544 321 Q N -1.062 118.810 119.800 0.120 0.000 2.245 321 Q HA -0.014 4.327 4.340 0.002 0.000 0.201 321 Q C 0.845 176.939 176.000 0.157 0.000 0.955 321 Q CA 1.251 57.124 55.803 0.117 0.000 0.870 321 Q CB 0.204 28.974 28.738 0.053 0.000 0.945 321 Q HN 0.460 nan 8.270 nan 0.000 0.461 322 T N 3.370 118.030 114.554 0.176 0.000 2.799 322 T HA 0.163 4.514 4.350 0.002 0.000 0.296 322 T C -2.415 172.481 174.700 0.328 0.000 0.947 322 T CA -1.129 61.107 62.100 0.226 0.000 1.141 322 T CB 0.808 69.813 68.868 0.228 0.000 0.891 322 T HN -0.039 nan 8.240 nan 0.000 0.533 323 P HA -0.011 nan 4.420 nan 0.000 0.267 323 P C 0.734 178.216 177.300 0.304 0.000 1.205 323 P CA -0.475 62.784 63.100 0.266 0.000 0.765 323 P CB 0.457 32.275 31.700 0.197 0.000 0.828 324 W N 4.415 125.719 121.300 0.008 0.000 2.342 324 W HA -0.229 4.433 4.660 0.002 0.000 0.297 324 W C 1.287 177.878 176.519 0.119 0.000 1.213 324 W CA 2.187 59.436 57.345 -0.160 0.000 1.251 324 W CB -0.797 28.449 29.460 -0.357 0.000 1.136 324 W HN 0.408 nan 8.180 nan 0.000 0.526 325 S N 0.699 116.403 115.700 0.006 0.000 2.368 325 S HA -0.193 4.278 4.470 0.002 0.000 0.224 325 S C 1.858 176.409 174.600 -0.082 0.000 1.029 325 S CA 1.544 59.671 58.200 -0.121 0.000 0.988 325 S CB -0.956 62.274 63.200 0.050 0.000 0.838 325 S HN 0.106 nan 8.310 nan 0.000 0.462 326 V N 0.280 120.221 119.914 0.045 0.000 2.358 326 V HA -0.089 4.032 4.120 0.002 0.000 0.246 326 V C 2.131 178.280 176.094 0.091 0.000 1.047 326 V CA 1.758 64.100 62.300 0.068 0.000 1.035 326 V CB -0.961 30.933 31.823 0.119 0.000 0.658 326 V HN 0.743 nan 8.190 nan 0.000 0.452 327 W N -0.047 121.230 121.300 -0.037 0.000 2.374 327 W HA -0.131 4.531 4.660 0.002 0.000 0.288 327 W C 2.155 178.598 176.519 -0.128 0.000 1.218 327 W CA 1.315 58.650 57.345 -0.018 0.000 1.245 327 W CB -0.006 29.512 29.460 0.097 0.000 1.126 327 W HN 0.131 nan 8.180 nan 0.000 0.545 328 L N 0.790 121.886 121.223 -0.211 0.000 2.109 328 L HA -0.184 4.157 4.340 0.002 0.000 0.207 328 L C 2.346 179.021 176.870 -0.326 0.000 1.086 328 L CA 1.472 56.033 54.840 -0.465 0.000 0.760 328 L CB -0.513 41.109 42.059 -0.729 0.000 0.910 328 L HN -0.060 nan 8.230 nan 0.000 0.437 329 K N -0.533 119.737 120.400 -0.216 0.000 2.209 329 K HA -0.118 4.204 4.320 0.002 0.000 0.204 329 K C 1.853 178.351 176.600 -0.169 0.000 1.048 329 K CA 1.609 57.804 56.287 -0.153 0.000 0.940 329 K CB -0.042 32.403 32.500 -0.091 0.000 0.729 329 K HN 0.374 nan 8.250 nan 0.000 0.451 330 S N -0.542 115.045 115.700 -0.189 0.000 2.540 330 S HA 0.045 4.516 4.470 0.002 0.000 0.218 330 S C 0.156 174.441 174.600 -0.525 0.000 0.977 330 S CA -0.317 57.727 58.200 -0.260 0.000 0.918 330 S CB 0.017 63.110 63.200 -0.179 0.000 0.806 330 S HN 0.262 nan 8.310 nan 0.000 0.496 331 H N 2.064 120.774 119.070 -0.599 0.000 2.616 331 H HA 0.415 4.973 4.556 0.002 0.000 0.229 331 H C -2.873 172.164 175.328 -0.485 0.000 1.418 331 H CA -1.677 53.973 56.048 -0.663 0.000 1.248 331 H CB 0.359 29.338 29.762 -1.304 0.000 1.822 331 H HN 0.316 nan 8.280 nan 0.000 0.522 332 P HA 0.076 nan 4.420 nan 0.000 0.266 332 P C 0.026 177.264 177.300 -0.103 0.000 1.193 332 P CA 0.039 63.044 63.100 -0.158 0.000 0.770 332 P CB 1.088 32.714 31.700 -0.123 0.000 0.836 333 A N 3.667 126.442 122.820 -0.074 0.000 2.327 333 A HA 0.400 4.721 4.320 0.002 0.000 0.283 333 A C 0.548 178.110 177.584 -0.037 0.000 1.127 333 A CA -0.673 51.340 52.037 -0.039 0.000 0.810 333 A CB 0.178 19.151 19.000 -0.044 0.000 1.066 333 A HN 0.575 nan 8.150 nan 0.000 0.492 334 K N 1.790 122.180 120.400 -0.018 0.000 2.174 334 K HA 0.644 4.966 4.320 0.002 0.000 0.275 334 K C -0.037 176.564 176.600 0.001 0.000 1.015 334 K CA -0.174 56.110 56.287 -0.005 0.000 0.933 334 K CB 1.247 33.747 32.500 0.001 0.000 1.025 334 K HN 0.590 nan 8.250 nan 0.000 0.463 335 A N 4.285 127.122 122.820 0.028 0.000 2.450 335 A HA 0.478 4.799 4.320 0.002 0.000 0.255 335 A C -0.364 177.242 177.584 0.038 0.000 1.096 335 A CA -0.400 51.669 52.037 0.053 0.000 0.778 335 A CB -0.168 18.909 19.000 0.128 0.000 1.031 335 A HN 0.747 nan 8.150 nan 0.000 0.494 336 L N 0.000 121.242 121.223 0.032 0.000 2.949 336 L HA 0.000 4.341 4.340 0.002 0.000 0.249 336 L CA 0.000 54.855 54.840 0.025 0.000 0.813 336 L CB 0.000 42.067 42.059 0.014 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502