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 2pt0_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 QDAWLHFHXE 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 0.000 174.700 174.700 -0.000 0.000 1.109 34 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 34 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 35 V N 3.403 123.318 119.914 0.002 0.000 2.398 35 V HA 0.344 4.627 4.120 0.273 0.000 0.286 35 V C 1.444 177.550 176.094 0.019 0.000 1.026 35 V CA -0.329 61.979 62.300 0.012 0.000 0.868 35 V CB 1.634 33.466 31.823 0.015 0.000 0.982 35 V HN 1.031 nan 8.190 nan 0.000 0.443 36 T N 2.524 117.094 114.554 0.026 0.000 2.770 36 T HA 0.016 4.529 4.350 0.273 0.000 0.263 36 T C 0.456 175.185 174.700 0.048 0.000 1.039 36 T CA 1.083 63.202 62.100 0.031 0.000 1.142 36 T CB 0.036 68.921 68.868 0.028 0.000 0.868 36 T HN 0.620 nan 8.240 nan 0.000 0.435 37 E N 1.447 121.691 120.200 0.073 0.000 2.241 37 E HA 0.349 4.862 4.350 0.273 0.000 0.263 37 E C -2.602 174.085 176.600 0.145 0.000 0.882 37 E CA -2.127 54.340 56.400 0.112 0.000 0.769 37 E CB 2.062 31.857 29.700 0.158 0.000 1.185 37 E HN 0.224 nan 8.360 nan 0.000 0.415 38 P HA 0.210 nan 4.420 nan 0.000 0.276 38 P C 0.105 177.424 177.300 0.032 0.000 1.252 38 P CA -0.570 62.568 63.100 0.063 0.000 0.802 38 P CB 0.854 32.555 31.700 0.002 0.000 1.035 39 V N 0.700 120.586 119.914 -0.046 0.000 2.694 39 V HA 0.266 4.550 4.120 0.273 0.000 0.306 39 V C 1.778 177.712 176.094 -0.267 0.000 1.054 39 V CA 1.883 63.998 62.300 -0.307 0.000 1.161 39 V CB -0.414 31.293 31.823 -0.194 0.000 0.916 39 V HN 1.122 nan 8.190 nan 0.000 0.490 40 G N 3.986 112.555 108.800 -0.385 0.000 2.213 40 G HA2 -0.226 3.898 3.960 0.273 0.000 0.236 40 G HA3 -0.226 3.898 3.960 0.273 0.000 0.236 40 G C 0.608 175.569 174.900 0.101 0.000 0.991 40 G CA 0.257 45.320 45.100 -0.063 0.000 0.629 40 G HN 0.776 nan 8.290 nan 0.000 0.517 41 S N 0.092 115.803 115.700 0.017 0.000 2.855 41 S HA 0.378 5.012 4.470 0.273 0.000 0.249 41 S C 1.282 176.024 174.600 0.236 0.000 1.033 41 S CA -0.212 58.062 58.200 0.124 0.000 1.038 41 S CB 0.067 63.326 63.200 0.099 0.000 0.960 41 S HN 0.353 nan 8.310 nan 0.000 0.548 42 Y N 2.139 122.543 120.300 0.172 0.000 2.151 42 Y HA -0.185 4.528 4.550 0.272 0.000 0.284 42 Y C 2.598 178.642 175.900 0.240 0.000 1.166 42 Y CA 0.438 58.648 58.100 0.183 0.000 1.163 42 Y CB -1.193 37.367 38.460 0.168 0.000 0.974 42 Y HN 0.441 nan 8.280 nan 0.000 0.511 43 A N 0.182 123.259 122.820 0.428 0.000 2.076 43 A HA -0.211 4.272 4.320 0.273 0.000 0.220 43 A C 2.298 179.874 177.584 -0.014 0.000 1.160 43 A CA 1.267 53.374 52.037 0.117 0.000 0.653 43 A CB -0.642 18.223 19.000 -0.226 0.000 0.801 43 A HN 0.440 nan 8.150 nan 0.000 0.455 44 R N -0.666 119.867 120.500 0.054 0.000 2.237 44 R HA -0.025 4.478 4.340 0.273 0.000 0.219 44 R C 2.074 178.402 176.300 0.046 0.000 1.080 44 R CA 0.840 56.953 56.100 0.023 0.000 0.995 44 R CB -0.296 30.032 30.300 0.047 0.000 0.875 44 R HN 0.518 nan 8.270 nan 0.000 0.462 45 A N 0.900 123.774 122.820 0.091 0.000 2.123 45 A HA -0.016 4.467 4.320 0.273 0.000 0.214 45 A C 0.519 178.164 177.584 0.102 0.000 1.152 45 A CA 0.391 52.482 52.037 0.089 0.000 0.728 45 A CB 0.131 19.185 19.000 0.091 0.000 0.814 45 A HN 0.102 nan 8.150 nan 0.000 0.464 46 E N 0.610 120.872 120.200 0.103 0.000 2.374 46 E HA 0.191 4.705 4.350 0.273 0.000 0.260 46 E C -0.478 176.219 176.600 0.161 0.000 1.101 46 E CA -0.182 56.319 56.400 0.169 0.000 0.907 46 E CB 0.481 30.245 29.700 0.107 0.000 1.014 46 E HN 0.326 nan 8.360 nan 0.000 0.427 47 R N 2.623 123.291 120.500 0.281 0.000 2.204 47 R HA 0.182 4.686 4.340 0.273 0.000 0.341 47 R C -1.839 174.642 176.300 0.301 0.000 1.035 47 R CA -1.704 54.519 56.100 0.204 0.000 0.887 47 R CB 0.560 30.935 30.300 0.125 0.000 1.114 47 R HN 0.217 nan 8.270 nan 0.000 0.473 48 P HA -0.267 nan 4.420 nan 0.000 0.216 48 P C 1.271 178.696 177.300 0.208 0.000 1.150 48 P CA 1.205 64.439 63.100 0.222 0.000 0.843 48 P CB 0.206 31.958 31.700 0.088 0.000 0.787 49 Q N -0.712 119.151 119.800 0.105 0.000 2.439 49 Q HA -0.173 4.330 4.340 0.273 0.000 0.211 49 Q C 0.390 176.366 176.000 -0.040 0.000 0.978 49 Q CA 1.483 57.310 55.803 0.040 0.000 0.897 49 Q CB -0.919 27.829 28.738 0.017 0.000 0.956 49 Q HN 0.286 nan 8.270 nan 0.000 0.483 50 D N -0.391 119.929 120.400 -0.133 0.000 2.339 50 D HA 0.120 4.923 4.640 0.273 0.000 0.217 50 D C -0.285 175.533 176.300 -0.804 0.000 1.050 50 D CA 0.172 53.883 54.000 -0.482 0.000 0.856 50 D CB 0.067 40.462 40.800 -0.674 0.000 0.922 50 D HN 0.282 nan 8.370 nan 0.000 0.518 51 F N 0.768 120.728 119.950 0.017 0.000 2.810 51 F HA 0.225 4.916 4.527 0.274 0.000 0.353 51 F C 0.558 176.356 175.800 -0.004 0.000 1.227 51 F CA -0.720 57.282 58.000 0.005 0.000 1.210 51 F CB 0.294 39.354 39.000 0.099 0.000 1.039 51 F HN -0.345 nan 8.300 nan 0.000 0.509 52 E N 0.997 121.257 120.200 0.100 0.000 2.415 52 E HA 0.270 4.784 4.350 0.273 0.000 0.262 52 E C 0.854 177.469 176.600 0.026 0.000 1.038 52 E CA -0.158 56.296 56.400 0.089 0.000 0.921 52 E CB 0.781 30.537 29.700 0.093 0.000 0.950 52 E HN 0.359 nan 8.360 nan 0.000 0.438 53 G N 1.091 109.837 108.800 -0.090 0.000 2.491 53 G HA2 0.184 4.307 3.960 0.273 0.000 0.238 53 G HA3 0.184 4.307 3.960 0.273 0.000 0.238 53 G C -0.064 174.430 174.900 -0.678 0.000 1.277 53 G CA -0.209 44.474 45.100 -0.695 0.000 0.851 53 G HN 0.630 nan 8.290 nan 0.000 0.573 54 F N -0.330 118.953 119.950 -1.111 0.000 2.975 54 F HA 0.568 5.258 4.527 0.272 0.000 0.366 54 F C -0.377 174.949 175.800 -0.791 0.000 1.071 54 F CA -0.701 56.878 58.000 -0.702 0.000 1.102 54 F CB 0.175 39.010 39.000 -0.276 0.000 1.176 54 F HN 0.568 nan 8.300 nan 0.000 0.545 55 V N 0.137 119.108 119.914 -1.571 0.000 3.147 55 V HA 0.372 4.655 4.120 0.273 0.000 0.299 55 V C -1.914 173.866 176.094 -0.524 0.000 1.302 55 V CA -1.147 60.735 62.300 -0.697 0.000 1.015 55 V CB 1.907 33.535 31.823 -0.326 0.000 1.086 55 V HN 0.281 nan 8.190 nan 0.000 0.437 56 W N 5.526 126.857 121.300 0.051 0.000 2.481 56 W HA 0.511 5.334 4.660 0.272 0.000 0.320 56 W C 0.751 177.203 176.519 -0.112 0.000 1.209 56 W CA -0.185 57.224 57.345 0.107 0.000 1.400 56 W CB 0.567 30.111 29.460 0.140 0.000 1.361 56 W HN 0.508 nan 8.180 nan 0.000 0.456 57 R N 3.845 124.412 120.500 0.111 0.000 2.390 57 R HA 0.271 4.774 4.340 0.273 0.000 0.291 57 R C -0.457 175.836 176.300 -0.012 0.000 1.070 57 R CA -0.911 55.155 56.100 -0.057 0.000 1.014 57 R CB 0.665 30.869 30.300 -0.159 0.000 1.007 57 R HN 0.480 nan 8.270 nan 0.000 0.466 58 L N 4.862 126.042 121.223 -0.071 0.000 2.369 58 L HA 0.121 4.625 4.340 0.273 0.000 0.279 58 L C 0.054 176.887 176.870 -0.061 0.000 1.108 58 L CA 0.505 55.310 54.840 -0.059 0.000 0.852 58 L CB 0.996 43.017 42.059 -0.063 0.000 1.169 58 L HN 0.722 nan 8.230 nan 0.000 0.452 59 D N 2.966 123.329 120.400 -0.060 0.000 2.289 59 D HA 0.032 4.835 4.640 0.273 0.000 0.207 59 D C 0.134 176.406 176.300 -0.047 0.000 0.966 59 D CA 0.856 54.814 54.000 -0.069 0.000 0.868 59 D CB 0.129 40.861 40.800 -0.112 0.000 0.943 59 D HN 0.547 nan 8.370 nan 0.000 0.514 60 N N 0.318 119.003 118.700 -0.025 0.000 2.521 60 N HA -0.044 4.860 4.740 0.273 0.000 0.269 60 N C -0.906 174.613 175.510 0.015 0.000 1.079 60 N CA -0.205 52.850 53.050 0.007 0.000 0.980 60 N CB 1.843 40.352 38.487 0.036 0.000 1.667 60 N HN -0.261 nan 8.380 nan 0.000 0.498 61 D N 1.683 122.092 120.400 0.016 0.000 2.363 61 D HA 0.135 4.939 4.640 0.273 0.000 0.220 61 D C 1.202 177.516 176.300 0.024 0.000 0.994 61 D CA 1.028 55.037 54.000 0.015 0.000 0.890 61 D CB -0.346 40.461 40.800 0.011 0.000 0.906 61 D HN 0.885 nan 8.370 nan 0.000 0.530 62 G N 0.691 109.512 108.800 0.036 0.000 2.155 62 G HA2 -0.356 3.767 3.960 0.273 0.000 0.257 62 G HA3 -0.356 3.767 3.960 0.273 0.000 0.257 62 G C 1.154 176.069 174.900 0.026 0.000 0.983 62 G CA 0.568 45.691 45.100 0.038 0.000 0.676 62 G HN 0.333 nan 8.290 nan 0.000 0.528 63 K N -0.012 120.402 120.400 0.023 0.000 2.228 63 K HA 0.079 4.563 4.320 0.273 0.000 0.202 63 K C 1.078 177.688 176.600 0.016 0.000 1.051 63 K CA 0.695 56.992 56.287 0.017 0.000 0.960 63 K CB 0.110 32.620 32.500 0.017 0.000 0.743 63 K HN 0.551 nan 8.250 nan 0.000 0.458 64 E N -0.149 120.064 120.200 0.021 0.000 2.280 64 E HA 0.276 4.789 4.350 0.273 0.000 0.264 64 E C 0.820 177.423 176.600 0.004 0.000 1.064 64 E CA -0.182 56.228 56.400 0.017 0.000 0.900 64 E CB 1.281 31.000 29.700 0.030 0.000 1.123 64 E HN -0.034 nan 8.360 nan 0.000 0.418 65 A N 1.884 124.697 122.820 -0.012 0.000 1.968 65 A HA 0.026 4.510 4.320 0.273 0.000 0.217 65 A C 0.895 178.440 177.584 -0.066 0.000 1.169 65 A CA 1.003 53.016 52.037 -0.040 0.000 0.638 65 A CB 0.006 18.976 19.000 -0.050 0.000 0.812 65 A HN 0.439 nan 8.150 nan 0.000 0.446 66 L N -0.500 120.693 121.223 -0.050 0.000 2.333 66 L HA 0.411 4.914 4.340 0.273 0.000 0.263 66 L C -2.420 174.470 176.870 0.033 0.000 1.014 66 L CA -2.639 52.153 54.840 -0.080 0.000 0.820 66 L CB 2.204 44.166 42.059 -0.163 0.000 1.352 66 L HN -0.033 nan 8.230 nan 0.000 0.421 67 P HA 0.129 nan 4.420 nan 0.000 0.272 67 P C -0.979 176.448 177.300 0.211 0.000 1.240 67 P CA -0.550 62.672 63.100 0.202 0.000 0.791 67 P CB 0.581 32.496 31.700 0.359 0.000 0.978 68 R N 1.186 121.801 120.500 0.191 0.000 2.679 68 R HA 0.118 4.622 4.340 0.273 0.000 0.269 68 R C 0.948 177.389 176.300 0.235 0.000 1.076 68 R CA -0.172 56.037 56.100 0.182 0.000 1.160 68 R CB -0.873 29.507 30.300 0.133 0.000 1.054 68 R HN 0.595 nan 8.270 nan 0.000 0.507 69 N N 0.110 118.936 118.700 0.210 0.000 2.714 69 N HA -0.257 4.647 4.740 0.273 0.000 0.250 69 N C -0.512 175.153 175.510 0.258 0.000 1.117 69 N CA 0.647 53.819 53.050 0.203 0.000 0.719 69 N CB -1.278 37.315 38.487 0.177 0.000 1.081 69 N HN 0.444 nan 8.380 nan 0.000 0.557 70 F N 2.528 122.584 119.950 0.177 0.000 2.543 70 F HA 0.209 4.901 4.527 0.276 0.000 0.375 70 F C 1.045 176.961 175.800 0.193 0.000 1.075 70 F CA -0.100 58.030 58.000 0.217 0.000 1.225 70 F CB 0.503 39.609 39.000 0.177 0.000 1.099 70 F HN 0.125 nan 8.300 nan 0.000 0.561 71 R N 3.205 123.348 120.500 -0.595 0.000 2.663 71 R HA 0.625 5.128 4.340 0.273 0.000 0.267 71 R C -1.637 174.459 176.300 -0.339 0.000 1.038 71 R CA -0.799 55.077 56.100 -0.373 0.000 0.886 71 R CB 1.414 31.661 30.300 -0.088 0.000 1.249 71 R HN 0.650 nan 8.270 nan 0.000 0.463 72 T N -2.066 112.409 114.554 -0.133 0.000 2.901 72 T HA 0.271 4.784 4.350 0.273 0.000 0.293 72 T C 0.857 175.628 174.700 0.118 0.000 1.084 72 T CA -0.282 61.881 62.100 0.104 0.000 1.008 72 T CB 1.788 70.849 68.868 0.320 0.000 1.170 72 T HN 0.652 nan 8.240 nan 0.000 0.509 73 S N 0.232 116.009 115.700 0.127 0.000 2.595 73 S HA 0.124 4.758 4.470 0.273 0.000 0.235 73 S C 1.879 176.543 174.600 0.108 0.000 0.974 73 S CA 0.291 58.533 58.200 0.069 0.000 0.942 73 S CB -0.650 62.541 63.200 -0.014 0.000 0.766 73 S HN 1.052 nan 8.310 nan 0.000 0.536 74 A N 0.970 123.903 122.820 0.189 0.000 2.238 74 A HA 0.228 4.712 4.320 0.273 0.000 0.210 74 A C 0.262 177.919 177.584 0.122 0.000 1.179 74 A CA -0.156 51.990 52.037 0.182 0.000 0.827 74 A CB -0.121 19.037 19.000 0.264 0.000 0.856 74 A HN 0.393 nan 8.150 nan 0.000 0.488 75 D N 0.838 121.297 120.400 0.100 0.000 2.399 75 D HA 0.441 5.244 4.640 0.273 0.000 0.241 75 D C 0.485 176.815 176.300 0.050 0.000 1.133 75 D CA 0.561 54.602 54.000 0.068 0.000 0.890 75 D CB 0.940 41.767 40.800 0.045 0.000 1.201 75 D HN 0.315 nan 8.370 nan 0.000 0.432 76 A N 1.862 124.707 122.820 0.042 0.000 2.407 76 A HA 0.339 4.823 4.320 0.273 0.000 0.248 76 A C 0.239 177.835 177.584 0.019 0.000 1.082 76 A CA -0.453 51.602 52.037 0.030 0.000 0.785 76 A CB 0.108 19.124 19.000 0.027 0.000 1.020 76 A HN 0.549 nan 8.150 nan 0.000 0.489 77 L N 2.026 123.258 121.223 0.015 0.000 2.397 77 L HA 0.426 4.930 4.340 0.273 0.000 0.271 77 L C 1.023 177.893 176.870 -0.000 0.000 1.148 77 L CA -0.310 54.535 54.840 0.008 0.000 0.825 77 L CB 0.442 42.514 42.059 0.022 0.000 1.117 77 L HN 0.985 nan 8.230 nan 0.000 0.456 78 R N 2.323 122.811 120.500 -0.020 0.000 2.875 78 R HA 0.828 5.331 4.340 0.273 0.000 0.251 78 R C -0.546 175.742 176.300 -0.021 0.000 1.123 78 R CA -0.878 55.209 56.100 -0.021 0.000 1.064 78 R CB 1.068 31.349 30.300 -0.033 0.000 1.205 78 R HN 0.535 nan 8.270 nan 0.000 0.503 79 A N 1.844 124.658 122.820 -0.009 0.000 2.483 79 A HA 0.300 4.784 4.320 0.273 0.000 0.238 79 A C -1.857 175.727 177.584 -0.000 0.000 1.070 79 A CA -1.184 50.859 52.037 0.009 0.000 0.770 79 A CB -0.471 18.535 19.000 0.010 0.000 1.008 79 A HN 0.661 nan 8.150 nan 0.000 0.497 80 P HA 0.152 nan 4.420 nan 0.000 0.272 80 P C -0.540 176.857 177.300 0.161 0.000 1.230 80 P CA -0.209 62.971 63.100 0.133 0.000 0.788 80 P CB 0.558 32.298 31.700 0.066 0.000 0.949 81 E N 0.960 121.389 120.200 0.382 0.000 2.338 81 E HA 0.026 4.539 4.350 0.273 0.000 0.272 81 E C 1.216 177.807 176.600 -0.015 0.000 1.029 81 E CA -0.273 56.222 56.400 0.158 0.000 0.872 81 E CB 0.631 30.458 29.700 0.212 0.000 1.015 81 E HN 0.333 nan 8.360 nan 0.000 0.417 82 K N 2.748 123.087 120.400 -0.101 0.000 2.074 82 K HA -0.245 4.238 4.320 0.273 0.000 0.209 82 K C 1.914 178.344 176.600 -0.284 0.000 1.048 82 K CA 1.741 57.913 56.287 -0.192 0.000 0.926 82 K CB -0.131 32.265 32.500 -0.172 0.000 0.713 82 K HN 0.453 nan 8.250 nan 0.000 0.444 83 K N 0.373 120.579 120.400 -0.323 0.000 2.218 83 K HA -0.170 4.313 4.320 0.273 0.000 0.205 83 K C 1.497 177.892 176.600 -0.342 0.000 1.046 83 K CA 1.653 57.714 56.287 -0.377 0.000 0.933 83 K CB -0.378 31.745 32.500 -0.628 0.000 0.728 83 K HN 0.129 nan 8.250 nan 0.000 0.454 84 F N 0.509 120.330 119.950 -0.215 0.000 2.789 84 F HA 0.117 4.793 4.527 0.248 0.000 0.300 84 F C -0.157 175.615 175.800 -0.047 0.000 1.132 84 F CA -0.184 57.634 58.000 -0.303 0.000 1.404 84 F CB -0.363 38.158 39.000 -0.799 0.000 1.114 84 F HN 0.075 nan 8.300 nan 0.000 0.584 85 H N 0.297 119.324 119.070 -0.073 0.000 2.604 85 H HA -0.152 4.564 4.556 0.267 0.000 0.321 85 H C -0.178 175.103 175.328 -0.078 0.000 1.132 85 H CA -0.127 55.894 56.048 -0.046 0.000 1.129 85 H CB -1.923 27.840 29.762 0.002 0.000 1.526 85 H HN 0.221 nan 8.280 nan 0.000 0.415 86 L N -0.447 120.726 121.223 -0.083 0.000 2.416 86 L HA 0.328 4.832 4.340 0.273 0.000 0.263 86 L C 0.962 177.861 176.870 0.048 0.000 1.065 86 L CA -0.909 53.861 54.840 -0.117 0.000 0.798 86 L CB 0.634 42.423 42.059 -0.449 0.000 1.267 86 L HN 0.168 nan 8.230 nan 0.000 0.467 87 D N 0.248 120.768 120.400 0.200 0.000 2.393 87 D HA 0.247 5.050 4.640 0.273 0.000 0.232 87 D C 0.601 177.040 176.300 0.231 0.000 1.192 87 D CA -0.148 53.962 54.000 0.182 0.000 0.882 87 D CB 1.703 42.591 40.800 0.148 0.000 1.038 87 D HN 0.556 nan 8.370 nan 0.000 0.499 88 A N 3.653 126.553 122.820 0.132 0.000 2.067 88 A HA 0.033 4.516 4.320 0.273 0.000 0.219 88 A C 1.952 179.601 177.584 0.108 0.000 1.158 88 A CA 1.428 53.534 52.037 0.113 0.000 0.661 88 A CB -0.179 18.853 19.000 0.054 0.000 0.801 88 A HN 0.596 nan 8.150 nan 0.000 0.452 89 A N -1.847 121.037 122.820 0.106 0.000 2.123 89 A HA 0.206 4.690 4.320 0.273 0.000 0.214 89 A C 0.855 178.490 177.584 0.085 0.000 1.152 89 A CA -0.027 52.055 52.037 0.075 0.000 0.728 89 A CB -0.424 18.613 19.000 0.061 0.000 0.814 89 A HN 0.496 nan 8.150 nan 0.000 0.464 90 Y N 0.544 120.839 120.300 -0.008 0.000 2.620 90 Y HA 0.291 4.968 4.550 0.211 0.000 0.330 90 Y C -0.160 175.705 175.900 -0.057 0.000 1.186 90 Y CA 0.029 58.081 58.100 -0.080 0.000 1.467 90 Y CB 0.602 38.923 38.460 -0.230 0.000 1.262 90 Y HN -0.073 nan 8.280 nan 0.000 0.550 91 V N 9.614 129.066 119.914 -0.770 0.000 2.275 91 V HA 0.271 4.554 4.120 0.273 0.000 0.272 91 V C -2.100 173.522 176.094 -0.787 0.000 1.028 91 V CA -1.885 60.091 62.300 -0.540 0.000 0.810 91 V CB 0.637 32.273 31.823 -0.311 0.000 1.043 91 V HN 0.725 nan 8.190 nan 0.000 0.453 92 P HA 0.113 nan 4.420 nan 0.000 0.269 92 P C 0.102 177.317 177.300 -0.141 0.000 1.209 92 P CA 0.204 63.157 63.100 -0.244 0.000 0.776 92 P CB 0.577 32.319 31.700 0.071 0.000 0.876 93 S N 2.126 117.785 115.700 -0.068 0.000 2.562 93 S HA 0.095 4.728 4.470 0.273 0.000 0.281 93 S C 0.802 175.401 174.600 -0.001 0.000 1.333 93 S CA -0.247 57.933 58.200 -0.034 0.000 1.052 93 S CB 0.009 63.209 63.200 0.000 0.000 0.884 93 S HN 0.295 nan 8.310 nan 0.000 0.506 94 R N 1.831 122.328 120.500 -0.004 0.000 2.427 94 R HA 0.165 4.669 4.340 0.273 0.000 0.262 94 R C 0.120 176.426 176.300 0.011 0.000 0.943 94 R CA -0.147 55.959 56.100 0.010 0.000 1.081 94 R CB 0.127 30.431 30.300 0.007 0.000 1.166 94 R HN 0.737 nan 8.270 nan 0.000 0.534 95 E N 0.582 120.788 120.200 0.011 0.000 2.585 95 E HA -0.078 4.435 4.350 0.273 0.000 0.252 95 E C 0.719 177.325 176.600 0.009 0.000 0.981 95 E CA 0.985 57.391 56.400 0.010 0.000 0.943 95 E CB 0.219 29.928 29.700 0.014 0.000 0.923 95 E HN 0.468 nan 8.360 nan 0.000 0.486 96 G N 4.288 113.086 108.800 -0.002 0.000 2.205 96 G HA2 -0.351 3.772 3.960 0.273 0.000 0.261 96 G HA3 -0.351 3.772 3.960 0.273 0.000 0.261 96 G C 0.881 175.759 174.900 -0.037 0.000 0.980 96 G CA 0.552 45.640 45.100 -0.019 0.000 0.632 96 G HN 0.607 nan 8.290 nan 0.000 0.533 97 M N 0.156 119.746 119.600 -0.016 0.000 2.175 97 M HA 0.001 4.645 4.480 0.273 0.000 0.264 97 M C 2.010 178.292 176.300 -0.029 0.000 1.063 97 M CA 1.938 57.228 55.300 -0.016 0.000 1.119 97 M CB -0.367 32.242 32.600 0.014 0.000 1.377 97 M HN 0.123 nan 8.290 nan 0.000 0.415 98 D N 0.645 121.039 120.400 -0.010 0.000 2.178 98 D HA -0.091 4.713 4.640 0.273 0.000 0.201 98 D C 1.674 177.935 176.300 -0.066 0.000 0.980 98 D CA 1.478 55.491 54.000 0.022 0.000 0.842 98 D CB -0.003 40.824 40.800 0.045 0.000 0.948 98 D HN 0.361 nan 8.370 nan 0.000 0.472 99 A N -0.007 122.689 122.820 -0.208 0.000 2.308 99 A HA 0.095 4.578 4.320 0.273 0.000 0.217 99 A C 1.870 178.979 177.584 -0.792 0.000 1.216 99 A CA -0.134 51.591 52.037 -0.519 0.000 0.864 99 A CB -0.082 18.778 19.000 -0.233 0.000 0.902 99 A HN 0.134 nan 8.150 nan 0.000 0.499 100 L N 0.014 120.972 121.223 -0.442 0.000 2.046 100 L HA -0.104 4.400 4.340 0.273 0.000 0.208 100 L C 0.668 177.316 176.870 -0.369 0.000 1.077 100 L CA 2.306 56.965 54.840 -0.301 0.000 0.747 100 L CB -1.048 40.925 42.059 -0.142 0.000 0.896 100 L HN 0.698 nan 8.230 nan 0.000 0.432 101 H N -0.846 117.961 119.070 -0.438 0.000 2.750 101 H HA -0.140 4.580 4.556 0.273 0.000 0.327 101 H C -0.161 174.227 175.328 -1.567 0.000 1.199 101 H CA 0.410 55.777 56.048 -1.135 0.000 1.149 101 H CB -1.913 27.549 29.762 -0.500 0.000 1.543 101 H HN 0.561 nan 8.280 nan 0.000 0.427 102 I N -2.201 117.767 120.570 -1.003 0.000 3.074 102 I HA 0.838 5.171 4.170 0.273 0.000 0.310 102 I C -0.151 175.938 176.117 -0.047 0.000 1.153 102 I CA -0.794 60.197 61.300 -0.515 0.000 0.993 102 I CB 2.758 40.773 38.000 0.025 0.000 1.237 102 I HN 0.148 nan 8.210 nan 0.000 0.443 103 S N 1.403 117.288 115.700 0.308 0.000 2.625 103 S HA 0.965 5.599 4.470 0.273 0.000 0.271 103 S C -0.596 174.150 174.600 0.243 0.000 1.161 103 S CA -0.412 58.023 58.200 0.393 0.000 0.820 103 S CB 1.446 65.091 63.200 0.741 0.000 1.137 103 S HN 1.338 nan 8.310 nan 0.000 0.470 104 G N -0.277 108.597 108.800 0.123 0.000 2.690 104 G HA2 0.824 4.948 3.960 0.273 0.000 0.291 104 G HA3 0.824 4.948 3.960 0.273 0.000 0.291 104 G C -0.920 174.112 174.900 0.220 0.000 1.403 104 G CA -0.228 44.901 45.100 0.047 0.000 0.864 104 G HN 1.855 nan 8.290 nan 0.000 0.480 105 S N -1.113 114.761 115.700 0.290 0.000 2.643 105 S HA 0.758 5.392 4.470 0.273 0.000 0.266 105 S C -0.319 174.510 174.600 0.382 0.000 1.130 105 S CA -0.391 58.083 58.200 0.457 0.000 0.817 105 S CB 1.100 64.764 63.200 0.773 0.000 1.107 105 S HN 0.920 nan 8.310 nan 0.000 0.471 106 S N 0.432 116.322 115.700 0.317 0.000 2.607 106 S HA 0.839 5.473 4.470 0.273 0.000 0.272 106 S C 0.838 175.540 174.600 0.169 0.000 1.166 106 S CA -0.193 58.133 58.200 0.211 0.000 1.021 106 S CB 0.133 63.418 63.200 0.142 0.000 1.113 106 S HN 1.311 nan 8.310 nan 0.000 0.531 107 A N 0.336 123.153 122.820 -0.006 0.000 2.448 107 A HA 0.552 5.035 4.320 0.273 0.000 0.239 107 A C -0.437 177.023 177.584 -0.207 0.000 1.080 107 A CA 0.096 51.945 52.037 -0.313 0.000 0.779 107 A CB -0.586 18.263 19.000 -0.253 0.000 1.026 107 A HN 0.622 nan 8.150 nan 0.000 0.499 108 F N -1.671 118.305 119.950 0.043 0.000 2.643 108 F HA 0.700 5.390 4.527 0.271 0.000 0.314 108 F C 0.249 176.137 175.800 0.146 0.000 1.096 108 F CA -0.622 57.415 58.000 0.062 0.000 0.953 108 F CB 0.713 39.723 39.000 0.016 0.000 1.345 108 F HN 0.658 nan 8.300 nan 0.000 0.468 109 T N -2.344 112.435 114.554 0.376 0.000 2.847 109 T HA 0.433 4.947 4.350 0.273 0.000 0.279 109 T C -2.275 172.576 174.700 0.252 0.000 0.984 109 T CA -1.844 60.449 62.100 0.322 0.000 0.988 109 T CB 1.529 70.493 68.868 0.161 0.000 1.040 109 T HN 0.402 nan 8.240 nan 0.000 0.528 110 P HA -0.033 nan 4.420 nan 0.000 0.215 110 P C 1.640 178.884 177.300 -0.094 0.000 1.153 110 P CA 1.495 64.525 63.100 -0.116 0.000 0.853 110 P CB -0.293 31.284 31.700 -0.205 0.000 0.788 111 A N -0.527 122.262 122.820 -0.051 0.000 1.930 111 A HA -0.249 4.235 4.320 0.273 0.000 0.217 111 A C 2.229 179.759 177.584 -0.089 0.000 1.175 111 A CA 1.551 53.547 52.037 -0.069 0.000 0.627 111 A CB -1.262 17.712 19.000 -0.042 0.000 0.815 111 A HN 0.190 nan 8.150 nan 0.000 0.443 112 Q N -1.215 118.556 119.800 -0.048 0.000 2.119 112 Q HA -0.110 4.394 4.340 0.273 0.000 0.201 112 Q C 2.032 177.899 176.000 -0.221 0.000 0.972 112 Q CA 1.319 57.075 55.803 -0.078 0.000 0.847 112 Q CB -0.261 28.504 28.738 0.046 0.000 0.903 112 Q HN 0.570 nan 8.270 nan 0.000 0.433 113 L N 1.142 122.185 121.223 -0.301 0.000 2.093 113 L HA -0.161 4.342 4.340 0.273 0.000 0.208 113 L C 1.781 178.413 176.870 -0.397 0.000 1.085 113 L CA 1.795 56.280 54.840 -0.591 0.000 0.755 113 L CB -0.158 41.457 42.059 -0.740 0.000 0.904 113 L HN -0.014 nan 8.230 nan 0.000 0.435 114 K N -0.647 119.591 120.400 -0.270 0.000 2.097 114 K HA -0.132 4.352 4.320 0.273 0.000 0.206 114 K C 1.828 178.293 176.600 -0.225 0.000 1.049 114 K CA 1.303 57.459 56.287 -0.218 0.000 0.933 114 K CB -0.181 32.222 32.500 -0.161 0.000 0.717 114 K HN 0.387 nan 8.250 nan 0.000 0.442 115 N N 0.492 119.052 118.700 -0.233 0.000 2.188 115 N HA -0.114 4.789 4.740 0.273 0.000 0.184 115 N C 1.827 177.141 175.510 -0.328 0.000 1.018 115 N CA 0.863 53.769 53.050 -0.239 0.000 0.858 115 N CB -0.254 38.105 38.487 -0.214 0.000 0.989 115 N HN -0.055 nan 8.380 nan 0.000 0.426 116 V N 1.625 121.284 119.914 -0.423 0.000 2.307 116 V HA -0.168 4.116 4.120 0.273 0.000 0.245 116 V C 2.428 178.288 176.094 -0.390 0.000 1.045 116 V CA 1.756 63.730 62.300 -0.543 0.000 1.024 116 V CB -0.942 30.493 31.823 -0.646 0.000 0.651 116 V HN 0.273 nan 8.190 nan 0.000 0.449 117 A N -0.008 122.609 122.820 -0.338 0.000 1.902 117 A HA -0.142 4.341 4.320 0.273 0.000 0.217 117 A C 2.419 179.866 177.584 -0.229 0.000 1.181 117 A CA 2.160 54.040 52.037 -0.262 0.000 0.623 117 A CB -0.769 18.098 19.000 -0.221 0.000 0.818 117 A HN 0.573 nan 8.150 nan 0.000 0.443 118 A N -0.282 122.410 122.820 -0.213 0.000 1.902 118 A HA -0.159 4.324 4.320 0.273 0.000 0.217 118 A C 2.127 179.604 177.584 -0.178 0.000 1.181 118 A CA 1.823 53.756 52.037 -0.174 0.000 0.623 118 A CB -0.423 18.485 19.000 -0.153 0.000 0.818 118 A HN 0.541 nan 8.150 nan 0.000 0.443 119 K N -0.406 119.873 120.400 -0.202 0.000 2.057 119 K HA -0.021 4.463 4.320 0.273 0.000 0.207 119 K C 1.848 178.328 176.600 -0.200 0.000 1.049 119 K CA 1.384 57.572 56.287 -0.166 0.000 0.931 119 K CB -0.368 32.035 32.500 -0.161 0.000 0.714 119 K HN 0.467 nan 8.250 nan 0.000 0.440 120 L N 0.434 121.488 121.223 -0.283 0.000 2.141 120 L HA -0.126 4.378 4.340 0.273 0.000 0.209 120 L C 2.470 179.070 176.870 -0.450 0.000 1.094 120 L CA 0.752 55.284 54.840 -0.513 0.000 0.763 120 L CB -0.300 41.376 42.059 -0.638 0.000 0.908 120 L HN 0.080 nan 8.230 nan 0.000 0.437 121 R N 0.978 121.307 120.500 -0.285 0.000 2.193 121 R HA -0.150 4.354 4.340 0.273 0.000 0.229 121 R C 1.833 178.032 176.300 -0.167 0.000 1.110 121 R CA 1.248 57.226 56.100 -0.204 0.000 0.988 121 R CB -0.318 29.891 30.300 -0.151 0.000 0.871 121 R HN 0.411 nan 8.270 nan 0.000 0.458 122 E N -0.267 119.834 120.200 -0.165 0.000 2.347 122 E HA -0.097 4.417 4.350 0.273 0.000 0.196 122 E C 1.094 177.629 176.600 -0.108 0.000 1.008 122 E CA 0.794 57.127 56.400 -0.112 0.000 0.852 122 E CB 0.159 29.807 29.700 -0.087 0.000 0.783 122 E HN 0.361 nan 8.360 nan 0.000 0.505 123 K N -0.128 120.161 120.400 -0.185 0.000 2.353 123 K HA 0.093 4.576 4.320 0.273 0.000 0.195 123 K C 0.545 177.078 176.600 -0.111 0.000 1.031 123 K CA 0.278 56.475 56.287 -0.149 0.000 1.079 123 K CB 1.091 33.422 32.500 -0.282 0.000 0.857 123 K HN -0.125 nan 8.250 nan 0.000 0.535 124 T N -1.722 112.747 114.554 -0.142 0.000 2.840 124 T HA 0.474 4.987 4.350 0.273 0.000 0.317 124 T C -1.326 173.337 174.700 -0.062 0.000 1.401 124 T CA -0.510 61.540 62.100 -0.083 0.000 1.028 124 T CB 1.816 70.666 68.868 -0.030 0.000 1.317 124 T HN -0.052 nan 8.240 nan 0.000 0.495 125 A N 1.424 124.226 122.820 -0.031 0.000 2.470 125 A HA 0.689 5.172 4.320 0.273 0.000 0.251 125 A C 0.966 178.548 177.584 -0.004 0.000 1.245 125 A CA 0.424 52.448 52.037 -0.022 0.000 0.932 125 A CB -0.264 18.729 19.000 -0.013 0.000 1.037 125 A HN 0.999 nan 8.150 nan 0.000 0.522 126 G N 0.487 109.298 108.800 0.017 0.000 2.531 126 G HA2 0.552 4.675 3.960 0.273 0.000 0.313 126 G HA3 0.552 4.675 3.960 0.273 0.000 0.313 126 G C -2.730 172.204 174.900 0.058 0.000 1.238 126 G CA -1.734 43.395 45.100 0.048 0.000 0.994 126 G HN 0.104 nan 8.290 nan 0.000 0.493 127 P HA 0.233 nan 4.420 nan 0.000 0.271 127 P C -0.669 176.697 177.300 0.111 0.000 1.216 127 P CA 0.144 63.254 63.100 0.017 0.000 0.776 127 P CB 1.278 32.958 31.700 -0.034 0.000 0.881 128 I N 3.630 124.217 120.570 0.029 0.000 2.339 128 I HA 0.255 4.589 4.170 0.273 0.000 0.290 128 I C -0.108 176.074 176.117 0.110 0.000 0.994 128 I CA -0.856 60.543 61.300 0.165 0.000 1.191 128 I CB 0.679 38.706 38.000 0.044 0.000 1.343 128 I HN 0.266 nan 8.210 nan 0.000 0.458 129 Y N 3.470 123.905 120.300 0.225 0.000 2.342 129 Y HA 0.246 4.960 4.550 0.273 0.000 0.334 129 Y C 0.205 176.243 175.900 0.230 0.000 1.067 129 Y CA -0.840 57.393 58.100 0.221 0.000 1.128 129 Y CB 1.062 39.675 38.460 0.254 0.000 1.200 129 Y HN 0.445 nan 8.280 nan 0.000 0.464 130 D N 2.766 123.392 120.400 0.376 0.000 2.411 130 D HA 0.222 5.026 4.640 0.273 0.000 0.225 130 D C -1.149 175.320 176.300 0.283 0.000 1.156 130 D CA -0.151 54.092 54.000 0.405 0.000 0.874 130 D CB 0.591 41.665 40.800 0.457 0.000 1.034 130 D HN 0.229 nan 8.370 nan 0.000 0.502 131 V N 4.771 124.785 119.914 0.167 0.000 2.304 131 V HA 0.126 4.410 4.120 0.273 0.000 0.262 131 V C 0.332 176.375 176.094 -0.086 0.000 1.061 131 V CA -0.835 61.433 62.300 -0.054 0.000 0.872 131 V CB 0.795 32.465 31.823 -0.255 0.000 1.077 131 V HN 0.504 nan 8.190 nan 0.000 0.480 132 D N 4.718 125.005 120.400 -0.189 0.000 2.336 132 D HA 0.188 4.991 4.640 0.273 0.000 0.249 132 D C 0.629 176.704 176.300 -0.376 0.000 1.213 132 D CA -0.016 53.820 54.000 -0.274 0.000 0.870 132 D CB 1.262 42.114 40.800 0.086 0.000 1.076 132 D HN 0.462 nan 8.370 nan 0.000 0.483 133 L N 3.601 124.538 121.223 -0.476 0.000 2.653 133 L HA 0.219 4.722 4.340 0.273 0.000 0.231 133 L C 0.830 177.522 176.870 -0.297 0.000 1.153 133 L CA -0.116 54.468 54.840 -0.427 0.000 0.933 133 L CB 0.007 41.796 42.059 -0.449 0.000 1.175 133 L HN 0.059 nan 8.230 nan 0.000 0.473 134 R N 0.640 120.993 120.500 -0.245 0.000 2.202 134 R HA 0.088 4.591 4.340 0.273 0.000 0.334 134 R C 0.835 177.121 176.300 -0.023 0.000 1.036 134 R CA -0.131 55.875 56.100 -0.157 0.000 0.878 134 R CB 1.198 31.314 30.300 -0.307 0.000 1.067 134 R HN 0.146 nan 8.270 nan 0.000 0.457 135 Q N 2.594 122.371 119.800 -0.039 0.000 2.187 135 Q HA -0.085 4.418 4.340 0.273 0.000 0.199 135 Q C 0.204 176.237 176.000 0.054 0.000 0.957 135 Q CA 0.779 56.576 55.803 -0.010 0.000 0.857 135 Q CB 0.414 29.123 28.738 -0.050 0.000 0.929 135 Q HN 0.578 nan 8.270 nan 0.000 0.453 136 E N 1.049 121.291 120.200 0.071 0.000 2.415 136 E HA 0.030 4.544 4.350 0.273 0.000 0.262 136 E C -0.824 175.925 176.600 0.249 0.000 1.038 136 E CA 0.112 56.587 56.400 0.124 0.000 0.921 136 E CB 0.745 30.504 29.700 0.098 0.000 0.950 136 E HN -0.040 nan 8.360 nan 0.000 0.438 137 S N 3.127 118.961 115.700 0.222 0.000 2.510 137 S HA 0.159 4.793 4.470 0.273 0.000 0.279 137 S C 0.044 174.852 174.600 0.346 0.000 1.284 137 S CA -0.394 57.938 58.200 0.220 0.000 1.059 137 S CB -0.088 63.208 63.200 0.159 0.000 0.901 137 S HN 0.635 nan 8.310 nan 0.000 0.491 138 H N 0.142 119.306 119.070 0.156 0.000 3.008 138 H HA 0.839 5.559 4.556 0.274 0.000 0.354 138 H C -0.067 175.277 175.328 0.028 0.000 1.252 138 H CA -0.906 55.218 56.048 0.127 0.000 1.117 138 H CB 1.233 31.018 29.762 0.038 0.000 1.857 138 H HN 0.741 nan 8.280 nan 0.000 0.547 139 G N -0.253 108.487 108.800 -0.100 0.000 2.450 139 G HA2 0.382 4.506 3.960 0.273 0.000 0.273 139 G HA3 0.382 4.506 3.960 0.273 0.000 0.273 139 G C -2.364 172.198 174.900 -0.563 0.000 1.221 139 G CA -0.866 44.096 45.100 -0.229 0.000 0.900 139 G HN 0.474 nan 8.290 nan 0.000 0.483 140 Y N -0.134 120.112 120.300 -0.089 0.000 2.354 140 Y HA 0.638 5.352 4.550 0.272 0.000 0.330 140 Y C -0.135 175.669 175.900 -0.159 0.000 1.011 140 Y CA -0.676 57.366 58.100 -0.097 0.000 1.099 140 Y CB 2.252 40.683 38.460 -0.049 0.000 1.179 140 Y HN 0.312 nan 8.280 nan 0.000 0.442 141 L N 4.083 125.240 121.223 -0.110 0.000 2.298 141 L HA 0.402 4.905 4.340 0.273 0.000 0.284 141 L C -0.554 176.269 176.870 -0.078 0.000 1.013 141 L CA -0.686 54.054 54.840 -0.166 0.000 0.824 141 L CB 1.293 43.153 42.059 -0.332 0.000 1.221 141 L HN 0.724 nan 8.230 nan 0.000 0.418 142 D N 3.231 123.601 120.400 -0.049 0.000 2.772 142 D HA -0.199 4.604 4.640 0.273 0.000 0.233 142 D C 1.227 177.531 176.300 0.007 0.000 1.143 142 D CA 1.526 55.512 54.000 -0.023 0.000 0.700 142 D CB -0.797 39.986 40.800 -0.029 0.000 1.076 142 D HN 1.104 nan 8.370 nan 0.000 0.430 143 G N -0.930 107.896 108.800 0.044 0.000 2.184 143 G HA2 -0.351 3.772 3.960 0.273 0.000 0.264 143 G HA3 -0.351 3.772 3.960 0.273 0.000 0.264 143 G C 0.431 175.432 174.900 0.168 0.000 0.975 143 G CA 0.348 45.501 45.100 0.087 0.000 0.642 143 G HN 0.552 nan 8.290 nan 0.000 0.536 144 I N 3.355 123.984 120.570 0.097 0.000 2.352 144 I HA 0.290 4.624 4.170 0.273 0.000 0.290 144 I C -1.691 174.423 176.117 -0.005 0.000 1.036 144 I CA -2.296 59.036 61.300 0.053 0.000 1.336 144 I CB 1.379 39.365 38.000 -0.023 0.000 1.407 144 I HN -0.082 nan 8.210 nan 0.000 0.497 145 P HA 0.132 nan 4.420 nan 0.000 0.276 145 P C -0.743 176.418 177.300 -0.231 0.000 1.253 145 P CA 0.025 62.916 63.100 -0.348 0.000 0.766 145 P CB 1.079 32.667 31.700 -0.186 0.000 0.845 146 V N 0.888 120.652 119.914 -0.250 0.000 3.102 146 V HA 0.915 5.199 4.120 0.273 0.000 0.312 146 V C -0.495 175.697 176.094 0.162 0.000 1.135 146 V CA -1.130 61.152 62.300 -0.030 0.000 1.022 146 V CB 1.959 33.746 31.823 -0.061 0.000 1.056 146 V HN 0.654 nan 8.190 nan 0.000 0.436 147 S N 0.762 116.670 115.700 0.347 0.000 2.546 147 S HA 0.516 5.149 4.470 0.273 0.000 0.274 147 S C -1.119 173.743 174.600 0.437 0.000 1.121 147 S CA -0.532 57.914 58.200 0.410 0.000 0.887 147 S CB 1.915 65.241 63.200 0.210 0.000 1.094 147 S HN 1.301 nan 8.310 nan 0.000 0.474 148 W N 4.189 125.507 121.300 0.030 0.000 2.507 148 W HA 0.335 5.159 4.660 0.273 0.000 0.334 148 W C -1.550 174.859 176.519 -0.182 0.000 1.165 148 W CA -0.559 56.572 57.345 -0.356 0.000 1.460 148 W CB 0.323 29.455 29.460 -0.547 0.000 1.404 148 W HN 0.828 nan 8.180 nan 0.000 0.435 149 Y N 5.691 125.575 120.300 -0.692 0.000 2.327 149 Y HA 0.510 5.223 4.550 0.272 0.000 0.336 149 Y C 0.261 175.614 175.900 -0.913 0.000 1.035 149 Y CA 0.083 57.793 58.100 -0.649 0.000 1.165 149 Y CB 0.843 38.974 38.460 -0.549 0.000 1.181 149 Y HN 0.377 nan 8.280 nan 0.000 0.494 150 G N 4.514 112.673 108.800 -1.068 0.000 2.568 150 G HA2 0.318 4.442 3.960 0.273 0.000 0.313 150 G HA3 0.318 4.442 3.960 0.273 0.000 0.313 150 G C -1.194 173.274 174.900 -0.720 0.000 1.227 150 G CA -0.980 43.749 45.100 -0.617 0.000 0.979 150 G HN 0.679 nan 8.290 nan 0.000 0.486 151 E N 0.136 120.281 120.200 -0.091 0.000 2.568 151 E HA 0.005 4.519 4.350 0.273 0.000 0.262 151 E C 0.288 176.732 176.600 -0.260 0.000 0.961 151 E CA 0.533 56.898 56.400 -0.058 0.000 0.945 151 E CB 0.462 30.203 29.700 0.069 0.000 0.924 151 E HN 0.566 nan 8.360 nan 0.000 0.467 152 R N 1.898 122.183 120.500 -0.358 0.000 4.000 152 R HA -0.254 4.250 4.340 0.273 0.000 0.362 152 R C -0.117 175.930 176.300 -0.423 0.000 1.183 152 R CA 0.828 56.524 56.100 -0.673 0.000 1.011 152 R CB -1.476 27.713 30.300 -1.851 0.000 1.501 152 R HN 0.849 nan 8.270 nan 0.000 0.553 153 D N -1.996 118.175 120.400 -0.381 0.000 2.772 153 D HA -0.181 4.623 4.640 0.273 0.000 0.233 153 D C -0.522 175.826 176.300 0.079 0.000 1.143 153 D CA 1.442 55.325 54.000 -0.196 0.000 0.700 153 D CB -0.713 40.190 40.800 0.171 0.000 1.076 153 D HN 0.516 nan 8.370 nan 0.000 0.430 154 W N -0.077 121.064 121.300 -0.265 0.000 2.937 154 W HA 0.698 5.520 4.660 0.271 0.000 0.435 154 W C 1.714 178.160 176.519 -0.122 0.000 0.912 154 W CA -0.155 57.056 57.345 -0.223 0.000 2.209 154 W CB -0.844 28.353 29.460 -0.439 0.000 1.144 154 W HN 0.263 nan 8.180 nan 0.000 0.762 155 A N 0.639 123.486 122.820 0.044 0.000 2.070 155 A HA -0.176 4.308 4.320 0.273 0.000 0.220 155 A C 1.631 179.261 177.584 0.078 0.000 1.159 155 A CA 1.546 53.605 52.037 0.036 0.000 0.656 155 A CB -0.095 18.872 19.000 -0.056 0.000 0.800 155 A HN 0.135 nan 8.150 nan 0.000 0.453 156 N N -0.749 117.980 118.700 0.049 0.000 2.235 156 N HA 0.168 5.072 4.740 0.273 0.000 0.231 156 N C -0.223 175.265 175.510 -0.037 0.000 1.177 156 N CA -0.362 52.701 53.050 0.023 0.000 0.874 156 N CB 0.188 38.688 38.487 0.023 0.000 1.097 156 N HN 0.405 nan 8.380 nan 0.000 0.518 157 L N 0.640 121.817 121.223 -0.077 0.000 2.559 157 L HA 0.195 4.698 4.340 0.273 0.000 0.282 157 L C 1.385 178.177 176.870 -0.130 0.000 1.232 157 L CA 1.292 56.002 54.840 -0.216 0.000 0.885 157 L CB 0.013 41.856 42.059 -0.360 0.000 1.131 157 L HN 0.462 nan 8.230 nan 0.000 0.498 158 G N 2.598 111.309 108.800 -0.148 0.000 2.234 158 G HA2 -0.299 3.824 3.960 0.273 0.000 0.260 158 G HA3 -0.299 3.824 3.960 0.273 0.000 0.260 158 G C 0.560 175.436 174.900 -0.039 0.000 0.987 158 G CA 0.501 45.553 45.100 -0.081 0.000 0.625 158 G HN 0.661 nan 8.290 nan 0.000 0.532 159 K N 1.518 121.897 120.400 -0.035 0.000 2.237 159 K HA 0.482 4.966 4.320 0.273 0.000 0.270 159 K C 1.164 177.759 176.600 -0.008 0.000 1.015 159 K CA 0.318 56.598 56.287 -0.011 0.000 0.949 159 K CB 0.969 33.464 32.500 -0.009 0.000 0.976 159 K HN 0.486 nan 8.250 nan 0.000 0.472 160 S N 0.603 116.312 115.700 0.016 0.000 2.608 160 S HA -0.046 4.588 4.470 0.273 0.000 0.261 160 S C 1.202 175.820 174.600 0.029 0.000 1.314 160 S CA -0.424 57.795 58.200 0.032 0.000 0.992 160 S CB 1.341 64.582 63.200 0.068 0.000 0.935 160 S HN 0.759 nan 8.310 nan 0.000 0.564 161 Q N -0.251 119.567 119.800 0.031 0.000 2.124 161 Q HA -0.215 4.288 4.340 0.273 0.000 0.202 161 Q C 1.958 177.982 176.000 0.040 0.000 0.977 161 Q CA 1.873 57.683 55.803 0.012 0.000 0.850 161 Q CB -0.377 28.355 28.738 -0.010 0.000 0.901 161 Q HN 0.981 nan 8.270 nan 0.000 0.429 162 H N 0.374 119.428 119.070 -0.027 0.000 2.319 162 H HA -0.115 4.605 4.556 0.272 0.000 0.299 162 H C 1.532 176.840 175.328 -0.033 0.000 1.092 162 H CA 2.304 58.337 56.048 -0.026 0.000 1.302 162 H CB 0.133 29.888 29.762 -0.010 0.000 1.373 162 H HN 0.366 nan 8.280 nan 0.000 0.497 163 E N -0.341 119.825 120.200 -0.058 0.000 2.106 163 E HA -0.085 4.428 4.350 0.273 0.000 0.192 163 E C 2.392 178.928 176.600 -0.107 0.000 0.984 163 E CA 0.757 57.087 56.400 -0.117 0.000 0.806 163 E CB -0.129 29.560 29.700 -0.018 0.000 0.750 163 E HN 0.600 nan 8.360 nan 0.000 0.458 164 A N 1.250 124.034 122.820 -0.061 0.000 1.902 164 A HA -0.150 4.334 4.320 0.273 0.000 0.217 164 A C 2.113 179.652 177.584 -0.076 0.000 1.181 164 A CA 0.940 52.950 52.037 -0.046 0.000 0.623 164 A CB -0.400 18.586 19.000 -0.023 0.000 0.818 164 A HN 0.137 nan 8.150 nan 0.000 0.443 165 L N -0.832 120.333 121.223 -0.097 0.000 2.141 165 L HA -0.120 4.384 4.340 0.273 0.000 0.209 165 L C 2.953 179.698 176.870 -0.207 0.000 1.094 165 L CA 1.711 56.481 54.840 -0.117 0.000 0.763 165 L CB -1.455 40.554 42.059 -0.082 0.000 0.908 165 L HN 0.481 nan 8.230 nan 0.000 0.437 166 A N -0.422 122.219 122.820 -0.298 0.000 1.930 166 A HA -0.240 4.244 4.320 0.273 0.000 0.217 166 A C 2.160 179.409 177.584 -0.559 0.000 1.175 166 A CA 1.661 53.403 52.037 -0.491 0.000 0.627 166 A CB -0.523 18.190 19.000 -0.479 0.000 0.815 166 A HN 0.468 nan 8.150 nan 0.000 0.443 167 D N -0.394 119.849 120.400 -0.262 0.000 2.097 167 D HA -0.226 4.577 4.640 0.273 0.000 0.195 167 D C 1.879 178.113 176.300 -0.108 0.000 0.989 167 D CA 1.653 55.579 54.000 -0.124 0.000 0.827 167 D CB -0.151 40.624 40.800 -0.042 0.000 0.966 167 D HN 0.663 nan 8.370 nan 0.000 0.456 168 E N 0.468 120.609 120.200 -0.098 0.000 2.051 168 E HA -0.238 4.276 4.350 0.273 0.000 0.192 168 E C 2.438 179.009 176.600 -0.049 0.000 0.991 168 E CA 0.811 57.185 56.400 -0.044 0.000 0.799 168 E CB -0.103 29.561 29.700 -0.061 0.000 0.748 168 E HN 0.149 nan 8.360 nan 0.000 0.449 169 R N -0.533 119.887 120.500 -0.133 0.000 2.083 169 R HA -0.190 4.314 4.340 0.273 0.000 0.237 169 R C 2.215 178.527 176.300 0.020 0.000 1.137 169 R CA 2.156 58.197 56.100 -0.099 0.000 0.951 169 R CB -0.381 29.808 30.300 -0.185 0.000 0.851 169 R HN 0.425 nan 8.270 nan 0.000 0.434 170 H N -0.759 118.309 119.070 -0.002 0.000 2.321 170 H HA -0.050 4.670 4.556 0.273 0.000 0.300 170 H C 2.406 177.746 175.328 0.019 0.000 1.087 170 H CA 1.508 57.565 56.048 0.017 0.000 1.319 170 H CB 0.053 29.802 29.762 -0.021 0.000 1.379 170 H HN 0.209 nan 8.280 nan 0.000 0.501 171 R N 0.475 121.036 120.500 0.102 0.000 2.081 171 R HA -0.095 4.408 4.340 0.273 0.000 0.235 171 R C 2.387 178.790 176.300 0.172 0.000 1.131 171 R CA 1.030 57.157 56.100 0.044 0.000 0.960 171 R CB -0.189 30.045 30.300 -0.110 0.000 0.856 171 R HN 0.284 nan 8.270 nan 0.000 0.436 172 L N -0.828 120.487 121.223 0.155 0.000 2.027 172 L HA -0.196 4.307 4.340 0.273 0.000 0.206 172 L C 2.556 179.450 176.870 0.039 0.000 1.074 172 L CA 1.440 56.320 54.840 0.067 0.000 0.745 172 L CB -0.528 41.546 42.059 0.025 0.000 0.898 172 L HN 0.258 nan 8.230 nan 0.000 0.433 173 H N 0.236 119.304 119.070 -0.003 0.000 2.387 173 H HA -0.107 4.612 4.556 0.273 0.000 0.299 173 H C 2.062 177.376 175.328 -0.022 0.000 1.090 173 H CA 1.355 57.391 56.048 -0.020 0.000 1.332 173 H CB 0.084 29.852 29.762 0.009 0.000 1.386 173 H HN 0.275 nan 8.280 nan 0.000 0.516 174 A N 0.281 123.047 122.820 -0.090 0.000 2.067 174 A HA 0.053 4.537 4.320 0.273 0.000 0.219 174 A C 2.458 179.975 177.584 -0.111 0.000 1.158 174 A CA 1.239 53.198 52.037 -0.131 0.000 0.661 174 A CB -0.933 18.043 19.000 -0.039 0.000 0.801 174 A HN 0.586 nan 8.150 nan 0.000 0.452 175 A N -0.911 121.859 122.820 -0.082 0.000 2.067 175 A HA 0.292 4.776 4.320 0.273 0.000 0.217 175 A C 0.975 178.468 177.584 -0.152 0.000 1.156 175 A CA 0.172 52.160 52.037 -0.082 0.000 0.683 175 A CB -0.431 18.481 19.000 -0.147 0.000 0.808 175 A HN 0.535 nan 8.150 nan 0.000 0.455 176 L N 0.689 121.767 121.223 -0.241 0.000 2.559 176 L HA 0.100 4.603 4.340 0.273 0.000 0.274 176 L C 0.452 177.144 176.870 -0.297 0.000 1.205 176 L CA 0.968 55.593 54.840 -0.358 0.000 0.907 176 L CB -0.694 41.079 42.059 -0.476 0.000 1.153 176 L HN 0.569 nan 8.230 nan 0.000 0.490 177 H N 2.163 121.195 119.070 -0.063 0.000 3.080 177 H HA -0.141 4.579 4.556 0.273 0.000 0.254 177 H C -0.260 175.048 175.328 -0.033 0.000 1.179 177 H CA 0.957 56.980 56.048 -0.043 0.000 1.144 177 H CB -1.220 28.517 29.762 -0.042 0.000 1.261 177 H HN 0.508 nan 8.280 nan 0.000 0.333 178 K N 0.551 120.979 120.400 0.046 0.000 2.295 178 K HA 0.531 5.015 4.320 0.273 0.000 0.239 178 K C 0.490 177.118 176.600 0.047 0.000 0.991 178 K CA -0.594 55.719 56.287 0.042 0.000 0.845 178 K CB 1.468 33.983 32.500 0.025 0.000 1.197 178 K HN -0.060 nan 8.250 nan 0.000 0.441 179 T N 1.281 115.874 114.554 0.064 0.000 2.817 179 T HA 0.380 4.893 4.350 0.273 0.000 0.293 179 T C 0.073 174.846 174.700 0.122 0.000 0.964 179 T CA -0.608 61.540 62.100 0.080 0.000 1.085 179 T CB 0.499 69.414 68.868 0.078 0.000 0.921 179 T HN 0.402 nan 8.240 nan 0.000 0.502 180 V N 1.540 121.535 119.914 0.135 0.000 3.040 180 V HA 0.733 5.017 4.120 0.273 0.000 0.312 180 V C -1.544 174.720 176.094 0.282 0.000 1.115 180 V CA -1.303 61.133 62.300 0.226 0.000 0.998 180 V CB 1.893 33.793 31.823 0.129 0.000 1.042 180 V HN 0.710 nan 8.190 nan 0.000 0.433 181 Y N 3.557 124.001 120.300 0.239 0.000 2.334 181 Y HA 0.790 5.503 4.550 0.273 0.000 0.336 181 Y C -0.725 175.319 175.900 0.239 0.000 0.960 181 Y CA -1.899 56.318 58.100 0.194 0.000 1.164 181 Y CB 1.234 39.805 38.460 0.184 0.000 1.155 181 Y HN 0.716 nan 8.280 nan 0.000 0.478 182 I N 6.299 126.766 120.570 -0.172 0.000 2.389 182 I HA 0.765 5.098 4.170 0.273 0.000 0.288 182 I C -0.540 175.337 176.117 -0.399 0.000 0.999 182 I CA -0.766 60.408 61.300 -0.209 0.000 1.129 182 I CB 1.394 39.348 38.000 -0.077 0.000 1.288 182 I HN 0.777 nan 8.210 nan 0.000 0.444 183 A N 8.414 130.976 122.820 -0.429 0.000 2.539 183 A HA 0.911 5.395 4.320 0.273 0.000 0.296 183 A C -2.903 174.574 177.584 -0.179 0.000 1.073 183 A CA -1.426 50.419 52.037 -0.320 0.000 0.700 183 A CB 2.070 20.802 19.000 -0.447 0.000 1.296 183 A HN 0.390 nan 8.150 nan 0.000 0.405 184 P HA 0.523 nan 4.420 nan 0.000 0.278 184 P C -0.896 176.342 177.300 -0.103 0.000 1.258 184 P CA -0.355 62.686 63.100 -0.098 0.000 0.811 184 P CB 0.866 32.533 31.700 -0.055 0.000 1.063 185 L N 0.522 121.664 121.223 -0.136 0.000 2.325 185 L HA 0.579 5.082 4.340 0.273 0.000 0.279 185 L C 1.319 178.151 176.870 -0.065 0.000 1.054 185 L CA -0.114 54.651 54.840 -0.124 0.000 0.804 185 L CB 1.225 43.142 42.059 -0.235 0.000 1.200 185 L HN 0.575 nan 8.230 nan 0.000 0.436 186 G N 1.290 110.071 108.800 -0.031 0.000 3.387 186 G HA2 0.168 4.291 3.960 0.273 0.000 0.194 186 G HA3 0.168 4.291 3.960 0.273 0.000 0.194 186 G C -0.593 174.273 174.900 -0.057 0.000 1.417 186 G CA -0.302 44.778 45.100 -0.034 0.000 0.777 186 G HN 0.371 nan 8.290 nan 0.000 0.721 187 K N 1.397 121.750 120.400 -0.079 0.000 2.466 187 K HA 0.073 4.557 4.320 0.273 0.000 0.278 187 K C 0.045 176.565 176.600 -0.133 0.000 1.048 187 K CA 0.234 56.395 56.287 -0.208 0.000 1.088 187 K CB -0.799 31.612 32.500 -0.149 0.000 0.884 187 K HN 0.562 nan 8.250 nan 0.000 0.478 188 H N 2.969 122.064 119.070 0.042 0.000 2.741 188 H HA -0.191 4.529 4.556 0.272 0.000 0.305 188 H C -0.225 175.148 175.328 0.074 0.000 1.169 188 H CA 1.073 57.154 56.048 0.055 0.000 1.144 188 H CB -1.156 28.633 29.762 0.044 0.000 1.397 188 H HN 0.673 nan 8.280 nan 0.000 0.409 189 K N -1.746 118.725 120.400 0.119 0.000 3.071 189 K HA -0.150 4.334 4.320 0.273 0.000 0.265 189 K C -0.046 176.650 176.600 0.160 0.000 1.060 189 K CA 0.806 57.160 56.287 0.112 0.000 0.767 189 K CB -1.111 31.512 32.500 0.205 0.000 1.241 189 K HN 0.535 nan 8.250 nan 0.000 0.486 190 L N -0.371 120.931 121.223 0.132 0.000 2.341 190 L HA 0.527 5.030 4.340 0.273 0.000 0.267 190 L C -2.064 174.880 176.870 0.123 0.000 1.009 190 L CA -2.718 52.229 54.840 0.178 0.000 0.819 190 L CB 1.808 43.955 42.059 0.146 0.000 1.323 190 L HN -0.230 nan 8.230 nan 0.000 0.425 191 P HA 0.003 nan 4.420 nan 0.000 0.265 191 P C -1.228 176.159 177.300 0.145 0.000 1.187 191 P CA 0.229 63.420 63.100 0.151 0.000 0.766 191 P CB 0.412 32.293 31.700 0.301 0.000 0.820 192 E N 2.220 122.487 120.200 0.112 0.000 2.294 192 E HA 0.461 4.974 4.350 0.273 0.000 0.272 192 E C 0.298 176.964 176.600 0.109 0.000 0.896 192 E CA -0.384 56.075 56.400 0.099 0.000 0.802 192 E CB 0.519 30.248 29.700 0.048 0.000 1.267 192 E HN 0.618 nan 8.360 nan 0.000 0.406 193 G N 3.041 111.928 108.800 0.145 0.000 2.527 193 G HA2 0.045 4.169 3.960 0.273 0.000 0.268 193 G HA3 0.045 4.169 3.960 0.273 0.000 0.268 193 G C 0.682 175.712 174.900 0.216 0.000 1.175 193 G CA -0.032 45.153 45.100 0.142 0.000 0.962 193 G HN 1.784 nan 8.290 nan 0.000 0.560 194 G N -0.915 107.963 108.800 0.131 0.000 2.482 194 G HA2 0.527 4.651 3.960 0.273 0.000 0.214 194 G HA3 0.527 4.651 3.960 0.273 0.000 0.214 194 G C -0.265 174.726 174.900 0.151 0.000 1.271 194 G CA 1.141 46.302 45.100 0.103 0.000 0.944 194 G HN 2.686 nan 8.290 nan 0.000 0.568 195 E N -2.533 117.765 120.200 0.163 0.000 2.423 195 E HA 0.659 5.173 4.350 0.273 0.000 0.280 195 E C -1.421 175.316 176.600 0.228 0.000 1.030 195 E CA -1.169 55.330 56.400 0.165 0.000 0.812 195 E CB 2.031 31.780 29.700 0.082 0.000 1.313 195 E HN 1.004 nan 8.360 nan 0.000 0.456 196 V N 1.205 121.227 119.914 0.181 0.000 2.487 196 V HA 0.679 4.962 4.120 0.273 0.000 0.298 196 V C -0.378 175.777 176.094 0.102 0.000 1.028 196 V CA -0.611 61.795 62.300 0.177 0.000 0.860 196 V CB 1.137 33.048 31.823 0.147 0.000 0.991 196 V HN 0.797 nan 8.190 nan 0.000 0.427 197 R N 3.030 123.581 120.500 0.086 0.000 2.739 197 R HA 0.759 5.263 4.340 0.273 0.000 0.271 197 R C -0.951 175.375 176.300 0.043 0.000 1.010 197 R CA -1.147 54.983 56.100 0.050 0.000 0.897 197 R CB 2.146 32.461 30.300 0.026 0.000 1.236 197 R HN 0.533 nan 8.270 nan 0.000 0.466 198 R N 1.946 122.467 120.500 0.035 0.000 2.215 198 R HA 0.277 4.781 4.340 0.273 0.000 0.337 198 R C -0.850 175.466 176.300 0.027 0.000 1.010 198 R CA -0.527 55.596 56.100 0.038 0.000 0.871 198 R CB 1.231 31.557 30.300 0.043 0.000 1.134 198 R HN 0.507 nan 8.270 nan 0.000 0.477 199 V N 5.436 125.351 119.914 0.001 0.000 2.540 199 V HA -0.038 4.246 4.120 0.273 0.000 0.297 199 V C 0.716 176.804 176.094 -0.010 0.000 1.024 199 V CA 0.345 62.622 62.300 -0.038 0.000 1.105 199 V CB 1.404 33.162 31.823 -0.109 0.000 0.938 199 V HN 0.855 nan 8.190 nan 0.000 0.482 200 Q N 2.966 122.762 119.800 -0.006 0.000 2.280 200 Q HA 0.270 4.773 4.340 0.273 0.000 0.228 200 Q C 0.434 176.415 176.000 -0.032 0.000 0.857 200 Q CA 0.258 56.083 55.803 0.036 0.000 0.939 200 Q CB 0.951 29.727 28.738 0.063 0.000 1.114 200 Q HN 0.759 nan 8.270 nan 0.000 0.514 201 K N 0.169 120.528 120.400 -0.067 0.000 2.525 201 K HA 0.500 4.984 4.320 0.273 0.000 0.254 201 K C -1.628 174.922 176.600 -0.084 0.000 0.934 201 K CA -0.373 55.873 56.287 -0.067 0.000 0.802 201 K CB 2.203 34.682 32.500 -0.035 0.000 1.295 201 K HN -0.223 nan 8.250 nan 0.000 0.433 202 V N 3.776 123.642 119.914 -0.080 0.000 2.588 202 V HA 0.448 4.732 4.120 0.273 0.000 0.304 202 V C -1.001 175.076 176.094 -0.028 0.000 1.042 202 V CA -0.700 61.558 62.300 -0.071 0.000 0.877 202 V CB 1.857 33.627 31.823 -0.089 0.000 0.996 202 V HN 0.822 nan 8.190 nan 0.000 0.425 203 Q N 1.421 121.229 119.800 0.013 0.000 2.389 203 Q HA 0.623 5.127 4.340 0.273 0.000 0.277 203 Q C -0.451 175.600 176.000 0.086 0.000 1.082 203 Q CA -0.821 54.999 55.803 0.028 0.000 0.810 203 Q CB 2.838 31.579 28.738 0.005 0.000 1.374 203 Q HN 0.895 nan 8.270 nan 0.000 0.422 204 T N -2.840 111.725 114.554 0.018 0.000 2.881 204 T HA 0.201 4.714 4.350 0.273 0.000 0.278 204 T C 0.826 175.557 174.700 0.052 0.000 0.982 204 T CA -0.640 61.457 62.100 -0.004 0.000 0.989 204 T CB 1.358 70.162 68.868 -0.107 0.000 1.058 204 T HN 0.768 nan 8.240 nan 0.000 0.529 205 E N -0.258 119.979 120.200 0.060 0.000 2.204 205 E HA -0.192 4.321 4.350 0.273 0.000 0.194 205 E C 2.104 178.552 176.600 -0.253 0.000 0.989 205 E CA 0.754 57.267 56.400 0.187 0.000 0.824 205 E CB -0.031 29.927 29.700 0.429 0.000 0.756 205 E HN 0.801 nan 8.360 nan 0.000 0.477 206 Q N 0.511 119.895 119.800 -0.694 0.000 2.096 206 Q HA -0.233 4.271 4.340 0.273 0.000 0.204 206 Q C 1.742 177.539 176.000 -0.339 0.000 0.982 206 Q CA 1.832 57.092 55.803 -0.905 0.000 0.850 206 Q CB 0.093 28.387 28.738 -0.740 0.000 0.901 206 Q HN 0.341 nan 8.270 nan 0.000 0.422 207 E N -0.704 119.362 120.200 -0.223 0.000 2.072 207 E HA -0.152 4.361 4.350 0.273 0.000 0.191 207 E C 2.055 178.564 176.600 -0.152 0.000 0.985 207 E CA 1.332 57.644 56.400 -0.146 0.000 0.801 207 E CB 0.127 29.759 29.700 -0.113 0.000 0.750 207 E HN 0.199 nan 8.360 nan 0.000 0.452 208 V N 1.371 121.170 119.914 -0.191 0.000 2.358 208 V HA -0.253 4.031 4.120 0.273 0.000 0.246 208 V C 2.312 178.317 176.094 -0.149 0.000 1.047 208 V CA 1.771 63.922 62.300 -0.249 0.000 1.035 208 V CB -0.662 30.858 31.823 -0.506 0.000 0.658 208 V HN 0.310 nan 8.190 nan 0.000 0.452 209 A N -0.177 122.601 122.820 -0.069 0.000 1.877 209 A HA -0.265 4.219 4.320 0.273 0.000 0.216 209 A C 2.163 179.726 177.584 -0.035 0.000 1.186 209 A CA 2.010 54.049 52.037 0.003 0.000 0.620 209 A CB -0.522 18.582 19.000 0.174 0.000 0.822 209 A HN 0.616 nan 8.150 nan 0.000 0.443 210 E N -0.335 119.836 120.200 -0.049 0.000 2.110 210 E HA -0.106 4.408 4.350 0.273 0.000 0.193 210 E C 2.173 178.731 176.600 -0.070 0.000 0.988 210 E CA 0.920 57.291 56.400 -0.049 0.000 0.804 210 E CB -0.282 29.389 29.700 -0.048 0.000 0.745 210 E HN 0.626 nan 8.360 nan 0.000 0.458 211 A N 0.944 123.710 122.820 -0.091 0.000 2.067 211 A HA 0.008 4.492 4.320 0.273 0.000 0.219 211 A C 2.153 179.674 177.584 -0.106 0.000 1.158 211 A CA 1.361 53.339 52.037 -0.098 0.000 0.661 211 A CB -0.200 18.730 19.000 -0.118 0.000 0.801 211 A HN 0.257 nan 8.150 nan 0.000 0.452 212 A N -1.983 120.768 122.820 -0.115 0.000 2.308 212 A HA 0.450 4.934 4.320 0.273 0.000 0.217 212 A C 1.607 179.123 177.584 -0.114 0.000 1.216 212 A CA 1.014 52.971 52.037 -0.132 0.000 0.864 212 A CB -0.646 18.249 19.000 -0.175 0.000 0.902 212 A HN 1.788 nan 8.150 nan 0.000 0.499 213 G N -1.072 107.674 108.800 -0.090 0.000 2.137 213 G HA2 -0.231 3.893 3.960 0.273 0.000 0.237 213 G HA3 -0.231 3.893 3.960 0.273 0.000 0.237 213 G C 0.002 174.854 174.900 -0.079 0.000 1.002 213 G CA 0.492 45.543 45.100 -0.082 0.000 0.702 213 G HN 0.408 nan 8.290 nan 0.000 0.515 214 M N -0.224 119.339 119.600 -0.062 0.000 2.508 214 M HA 0.546 5.189 4.480 0.273 0.000 0.327 214 M C 0.906 177.192 176.300 -0.024 0.000 1.160 214 M CA -0.790 54.485 55.300 -0.041 0.000 0.980 214 M CB 1.592 34.196 32.600 0.007 0.000 1.693 214 M HN 0.129 nan 8.290 nan 0.000 0.452 215 R N 0.482 120.911 120.500 -0.118 0.000 2.637 215 R HA 0.366 4.869 4.340 0.273 0.000 0.269 215 R C -1.326 175.072 176.300 0.164 0.000 1.089 215 R CA -0.314 55.717 56.100 -0.115 0.000 1.177 215 R CB 0.775 30.713 30.300 -0.603 0.000 1.091 215 R HN 0.551 nan 8.270 nan 0.000 0.540 216 Y N 1.006 121.391 120.300 0.142 0.000 2.425 216 Y HA 0.448 5.162 4.550 0.273 0.000 0.344 216 Y C -1.605 174.494 175.900 0.331 0.000 0.969 216 Y CA -1.282 56.951 58.100 0.222 0.000 1.052 216 Y CB 1.266 39.810 38.460 0.140 0.000 1.215 216 Y HN 0.479 nan 8.280 nan 0.000 0.451 217 F N 6.270 125.887 119.950 -0.555 0.000 2.607 217 F HA 0.547 5.237 4.527 0.272 0.000 0.322 217 F C -1.496 173.825 175.800 -0.798 0.000 1.176 217 F CA -0.776 56.877 58.000 -0.579 0.000 0.977 217 F CB 1.085 39.678 39.000 -0.679 0.000 1.242 217 F HN 0.529 nan 8.300 nan 0.000 0.465 218 R N 5.885 125.630 120.500 -1.259 0.000 2.346 218 R HA 0.735 5.238 4.340 0.273 0.000 0.311 218 R C -1.711 174.122 176.300 -0.778 0.000 0.983 218 R CA -0.338 55.268 56.100 -0.824 0.000 0.880 218 R CB 0.767 30.813 30.300 -0.423 0.000 1.100 218 R HN 0.693 nan 8.270 nan 0.000 0.453 219 I N 3.831 124.101 120.570 -0.500 0.000 2.448 219 I HA 0.346 4.680 4.170 0.273 0.000 0.281 219 I C -0.302 175.652 176.117 -0.272 0.000 1.027 219 I CA -0.885 60.192 61.300 -0.371 0.000 1.111 219 I CB 2.101 39.851 38.000 -0.418 0.000 1.236 219 I HN 0.780 nan 8.210 nan 0.000 0.452 220 A N 5.790 128.502 122.820 -0.179 0.000 2.899 220 A HA 0.618 5.102 4.320 0.273 0.000 0.287 220 A C 0.565 178.084 177.584 -0.109 0.000 1.715 220 A CA -0.137 51.831 52.037 -0.116 0.000 1.393 220 A CB -0.463 18.493 19.000 -0.074 0.000 1.070 220 A HN 0.711 nan 8.150 nan 0.000 0.587 221 A N 2.438 125.178 122.820 -0.134 0.000 2.290 221 A HA 0.631 5.114 4.320 0.273 0.000 0.310 221 A C 0.608 178.126 177.584 -0.111 0.000 1.202 221 A CA -0.344 51.624 52.037 -0.115 0.000 0.837 221 A CB 0.216 19.161 19.000 -0.092 0.000 1.139 221 A HN 0.566 nan 8.150 nan 0.000 0.509 222 T N 2.231 116.711 114.554 -0.124 0.000 2.870 222 T HA 0.137 4.651 4.350 0.273 0.000 0.300 222 T C 0.182 174.845 174.700 -0.061 0.000 0.989 222 T CA 0.184 62.207 62.100 -0.129 0.000 1.139 222 T CB 0.300 69.002 68.868 -0.277 0.000 0.920 222 T HN 0.708 nan 8.240 nan 0.000 0.537 223 D N 1.364 121.770 120.400 0.011 0.000 2.423 223 D HA -0.035 4.769 4.640 0.273 0.000 0.238 223 D C 1.087 177.420 176.300 0.055 0.000 1.142 223 D CA 0.486 54.426 54.000 -0.101 0.000 0.884 223 D CB 0.280 40.962 40.800 -0.197 0.000 1.199 223 D HN 0.756 nan 8.370 nan 0.000 0.438 224 H N -1.105 118.030 119.070 0.107 0.000 3.882 224 H HA -0.190 4.529 4.556 0.272 0.000 0.165 224 H C 0.296 175.627 175.328 0.005 0.000 0.896 224 H CA 1.210 57.294 56.048 0.060 0.000 1.243 224 H CB -2.165 27.730 29.762 0.222 0.000 0.958 224 H HN 0.314 nan 8.280 nan 0.000 0.400 225 V N -3.948 116.023 119.914 0.096 0.000 3.102 225 V HA 0.500 4.783 4.120 0.273 0.000 0.312 225 V C 0.327 176.488 176.094 0.111 0.000 1.135 225 V CA -1.058 61.294 62.300 0.087 0.000 1.022 225 V CB 3.013 34.794 31.823 -0.069 0.000 1.056 225 V HN 0.348 nan 8.190 nan 0.000 0.436 226 W N 2.863 124.179 121.300 0.025 0.000 2.257 226 W HA 0.323 5.145 4.660 0.271 0.000 0.337 226 W C -2.503 173.978 176.519 -0.063 0.000 1.321 226 W CA -1.052 56.269 57.345 -0.041 0.000 1.267 226 W CB 0.879 30.330 29.460 -0.014 0.000 1.187 226 W HN 0.506 nan 8.180 nan 0.000 0.565 227 P HA -0.036 nan 4.420 nan 0.000 0.266 227 P C -0.031 176.965 177.300 -0.507 0.000 1.195 227 P CA 0.549 63.215 63.100 -0.723 0.000 0.768 227 P CB 0.593 31.754 31.700 -0.898 0.000 0.838 228 T N 0.862 115.319 114.554 -0.161 0.000 2.766 228 T HA 0.154 4.668 4.350 0.273 0.000 0.295 228 T C -1.819 172.970 174.700 0.147 0.000 1.024 228 T CA -1.346 60.770 62.100 0.027 0.000 1.018 228 T CB -0.134 68.746 68.868 0.022 0.000 1.002 228 T HN 0.170 nan 8.240 nan 0.000 0.532 229 P HA -0.026 nan 4.420 nan 0.000 0.218 229 P C 1.260 178.724 177.300 0.273 0.000 1.149 229 P CA 0.903 64.215 63.100 0.354 0.000 0.817 229 P CB 0.046 31.836 31.700 0.150 0.000 0.785 230 E N -0.631 119.663 120.200 0.157 0.000 2.051 230 E HA -0.167 4.347 4.350 0.273 0.000 0.192 230 E C 1.766 178.444 176.600 0.130 0.000 0.991 230 E CA 1.333 57.808 56.400 0.125 0.000 0.799 230 E CB -1.049 28.696 29.700 0.075 0.000 0.748 230 E HN 0.365 nan 8.360 nan 0.000 0.449 231 N N 0.039 118.796 118.700 0.096 0.000 2.069 231 N HA -0.145 4.759 4.740 0.273 0.000 0.191 231 N C 1.789 177.411 175.510 0.186 0.000 1.031 231 N CA 1.171 54.281 53.050 0.099 0.000 0.852 231 N CB -0.148 38.368 38.487 0.048 0.000 1.018 231 N HN 0.088 nan 8.380 nan 0.000 0.423 232 I N 0.802 121.443 120.570 0.118 0.000 2.353 232 I HA -0.191 4.142 4.170 0.273 0.000 0.248 232 I C 1.494 177.735 176.117 0.207 0.000 1.119 232 I CA 0.887 62.226 61.300 0.064 0.000 1.417 232 I CB -0.233 37.567 38.000 -0.334 0.000 1.078 232 I HN 0.082 nan 8.210 nan 0.000 0.421 233 D N 0.748 121.305 120.400 0.263 0.000 2.123 233 D HA -0.214 4.589 4.640 0.273 0.000 0.196 233 D C 2.197 178.631 176.300 0.223 0.000 0.992 233 D CA 1.157 55.303 54.000 0.245 0.000 0.833 233 D CB -0.235 40.700 40.800 0.225 0.000 0.954 233 D HN 0.219 nan 8.370 nan 0.000 0.455 234 R N -0.560 120.084 120.500 0.240 0.000 2.081 234 R HA -0.156 4.347 4.340 0.273 0.000 0.235 234 R C 2.261 178.789 176.300 0.380 0.000 1.131 234 R CA 0.945 57.214 56.100 0.280 0.000 0.960 234 R CB -0.497 29.943 30.300 0.234 0.000 0.856 234 R HN 0.143 nan 8.270 nan 0.000 0.436 235 F N 1.357 121.460 119.950 0.256 0.000 2.102 235 F HA -0.117 4.574 4.527 0.273 0.000 0.298 235 F C 1.750 177.717 175.800 0.279 0.000 1.105 235 F CA 1.445 59.630 58.000 0.308 0.000 1.239 235 F CB -0.388 38.815 39.000 0.339 0.000 0.991 235 F HN -0.013 nan 8.300 nan 0.000 0.474 236 L N -0.078 121.152 121.223 0.011 0.000 2.083 236 L HA -0.202 4.301 4.340 0.273 0.000 0.209 236 L C 2.767 179.597 176.870 -0.067 0.000 1.083 236 L CA 1.214 55.977 54.840 -0.128 0.000 0.752 236 L CB -1.284 40.774 42.059 -0.002 0.000 0.899 236 L HN 0.248 nan 8.230 nan 0.000 0.433 237 A N -0.191 122.653 122.820 0.039 0.000 1.930 237 A HA -0.245 4.238 4.320 0.273 0.000 0.217 237 A C 2.185 179.754 177.584 -0.025 0.000 1.175 237 A CA 1.365 53.426 52.037 0.040 0.000 0.627 237 A CB -0.741 18.323 19.000 0.107 0.000 0.815 237 A HN 0.452 nan 8.150 nan 0.000 0.443 238 F N -1.081 118.731 119.950 -0.230 0.000 2.113 238 F HA -0.180 4.510 4.527 0.272 0.000 0.297 238 F C 2.130 177.648 175.800 -0.469 0.000 1.103 238 F CA 1.954 59.671 58.000 -0.472 0.000 1.248 238 F CB -0.407 38.088 39.000 -0.843 0.000 0.999 238 F HN 0.330 nan 8.300 nan 0.000 0.475 239 Y N 1.474 121.338 120.300 -0.726 0.000 2.165 239 Y HA -0.216 4.498 4.550 0.274 0.000 0.286 239 Y C 2.600 178.177 175.900 -0.538 0.000 1.155 239 Y CA 1.929 59.560 58.100 -0.781 0.000 1.164 239 Y CB -0.526 37.487 38.460 -0.746 0.000 0.978 239 Y HN -0.013 nan 8.280 nan 0.000 0.513 240 R N -0.838 119.488 120.500 -0.290 0.000 2.120 240 R HA -0.122 4.381 4.340 0.273 0.000 0.234 240 R C 1.672 177.797 176.300 -0.292 0.000 1.123 240 R CA 1.738 57.702 56.100 -0.227 0.000 0.975 240 R CB -0.435 29.817 30.300 -0.079 0.000 0.866 240 R HN 0.499 nan 8.270 nan 0.000 0.446 241 T N -2.114 112.232 114.554 -0.347 0.000 3.145 241 T HA 0.277 4.791 4.350 0.273 0.000 0.255 241 T C 0.629 175.112 174.700 -0.361 0.000 1.039 241 T CA -0.265 61.665 62.100 -0.283 0.000 0.928 241 T CB 0.029 68.791 68.868 -0.178 0.000 1.029 241 T HN -0.056 nan 8.240 nan 0.000 0.554 242 L N 3.204 124.093 121.223 -0.557 0.000 2.397 242 L HA 0.373 4.876 4.340 0.273 0.000 0.271 242 L C -1.577 175.100 176.870 -0.321 0.000 1.148 242 L CA -2.033 52.485 54.840 -0.537 0.000 0.825 242 L CB 0.281 41.872 42.059 -0.780 0.000 1.117 242 L HN 0.123 nan 8.230 nan 0.000 0.456 243 P HA -0.002 nan 4.420 nan 0.000 0.274 243 P C -0.060 177.179 177.300 -0.101 0.000 1.237 243 P CA -0.467 62.574 63.100 -0.098 0.000 0.793 243 P CB 0.899 32.585 31.700 -0.023 0.000 0.977 244 Q N 1.093 120.852 119.800 -0.068 0.000 2.152 244 Q HA -0.221 4.283 4.340 0.273 0.000 0.206 244 Q C 0.762 176.781 176.000 0.031 0.000 0.985 244 Q CA 2.156 57.935 55.803 -0.040 0.000 0.863 244 Q CB -0.125 28.605 28.738 -0.013 0.000 0.904 244 Q HN 0.515 nan 8.270 nan 0.000 0.422 245 D N -0.756 119.677 120.400 0.056 0.000 2.336 245 D HA 0.153 4.956 4.640 0.273 0.000 0.228 245 D C -0.238 176.141 176.300 0.133 0.000 1.120 245 D CA 0.186 54.252 54.000 0.111 0.000 0.839 245 D CB -0.164 40.680 40.800 0.073 0.000 0.932 245 D HN 0.269 nan 8.370 nan 0.000 0.509 246 A N 0.541 123.428 122.820 0.111 0.000 2.462 246 A HA 0.295 4.778 4.320 0.273 0.000 0.243 246 A C -0.433 177.296 177.584 0.241 0.000 1.076 246 A CA -0.501 51.648 52.037 0.187 0.000 0.773 246 A CB 0.252 19.286 19.000 0.056 0.000 1.010 246 A HN 0.457 nan 8.150 nan 0.000 0.493 247 W N 4.212 125.615 121.300 0.172 0.000 2.532 247 W HA 0.556 5.379 4.660 0.272 0.000 0.321 247 W C -1.975 174.664 176.519 0.199 0.000 1.037 247 W CA -0.938 56.507 57.345 0.168 0.000 1.220 247 W CB 1.227 30.753 29.460 0.110 0.000 1.361 247 W HN 0.535 nan 8.180 nan 0.000 0.468 248 L N 6.266 127.499 121.223 0.016 0.000 2.287 248 L HA 0.175 4.679 4.340 0.273 0.000 0.287 248 L C -0.504 176.388 176.870 0.037 0.000 1.022 248 L CA -0.818 54.012 54.840 -0.016 0.000 0.814 248 L CB 1.237 43.087 42.059 -0.348 0.000 1.217 248 L HN 0.395 nan 8.230 nan 0.000 0.420 249 H N 3.667 122.825 119.070 0.146 0.000 2.661 249 H HA 0.437 5.157 4.556 0.273 0.000 0.290 249 H C -1.032 174.383 175.328 0.144 0.000 1.082 249 H CA -0.467 55.744 56.048 0.273 0.000 1.234 249 H CB 0.423 30.413 29.762 0.380 0.000 1.387 249 H HN 0.241 nan 8.280 nan 0.000 0.476 250 F N 4.419 124.266 119.950 -0.172 0.000 2.375 250 F HA 0.310 5.002 4.527 0.275 0.000 0.333 250 F C 0.733 176.458 175.800 -0.124 0.000 1.104 250 F CA -0.031 57.890 58.000 -0.132 0.000 1.149 250 F CB 0.773 39.698 39.000 -0.126 0.000 1.190 250 F HN 0.780 nan 8.300 nan 0.000 0.533 254 A N 0.487 123.309 122.820 0.004 0.000 2.488 254 A HA 0.797 5.281 4.320 0.273 0.000 0.298 254 A C 0.560 178.171 177.584 0.045 0.000 1.044 254 A CA 0.125 52.181 52.037 0.033 0.000 0.693 254 A CB 1.178 20.194 19.000 0.027 0.000 1.272 254 A HN 1.300 nan 8.150 nan 0.000 0.402 255 G N -0.584 108.261 108.800 0.075 0.000 2.512 255 G HA2 0.247 4.370 3.960 0.273 0.000 0.210 255 G HA3 0.247 4.370 3.960 0.273 0.000 0.210 255 G C 0.336 175.294 174.900 0.096 0.000 1.295 255 G CA 0.241 45.396 45.100 0.091 0.000 0.934 255 G HN 2.217 nan 8.290 nan 0.000 0.554 256 V N -2.846 117.126 119.914 0.098 0.000 3.261 256 V HA 0.675 4.958 4.120 0.273 0.000 0.330 256 V C 1.800 177.933 176.094 0.065 0.000 1.461 256 V CA 1.223 63.588 62.300 0.109 0.000 1.127 256 V CB -0.046 31.884 31.823 0.177 0.000 1.044 256 V HN 2.131 nan 8.190 nan 0.000 0.499 257 G N 1.731 110.517 108.800 -0.024 0.000 2.484 257 G HA2 -0.176 3.948 3.960 0.273 0.000 0.215 257 G HA3 -0.176 3.948 3.960 0.273 0.000 0.215 257 G C 1.560 176.490 174.900 0.050 0.000 1.219 257 G CA 1.189 46.244 45.100 -0.076 0.000 0.791 257 G HN 0.478 nan 8.290 nan 0.000 0.550 258 R N 0.057 120.552 120.500 -0.008 0.000 2.075 258 R HA -0.029 4.474 4.340 0.273 0.000 0.232 258 R C 3.099 179.403 176.300 0.007 0.000 1.126 258 R CA 1.762 57.857 56.100 -0.009 0.000 0.963 258 R CB -0.630 29.636 30.300 -0.056 0.000 0.858 258 R HN 0.549 nan 8.270 nan 0.000 0.435 259 T N -1.714 112.834 114.554 -0.010 0.000 2.746 259 T HA -0.116 4.397 4.350 0.273 0.000 0.267 259 T C 1.952 176.598 174.700 -0.089 0.000 1.039 259 T CA 1.825 63.896 62.100 -0.049 0.000 1.142 259 T CB -0.589 68.303 68.868 0.040 0.000 0.866 259 T HN 0.096 nan 8.240 nan 0.000 0.444 260 T N 2.120 116.703 114.554 0.049 0.000 2.788 260 T HA 0.128 4.642 4.350 0.273 0.000 0.268 260 T C 2.491 177.210 174.700 0.030 0.000 1.044 260 T CA 1.145 63.318 62.100 0.121 0.000 1.139 260 T CB -0.814 68.242 68.868 0.314 0.000 0.867 260 T HN 0.606 nan 8.240 nan 0.000 0.454 261 A N 0.965 123.758 122.820 -0.045 0.000 1.883 261 A HA -0.041 4.442 4.320 0.273 0.000 0.217 261 A C 1.943 179.070 177.584 -0.761 0.000 1.186 261 A CA 1.445 53.160 52.037 -0.538 0.000 0.624 261 A CB -0.990 17.592 19.000 -0.696 0.000 0.822 261 A HN 0.502 nan 8.150 nan 0.000 0.444 262 F N -0.816 118.676 119.950 -0.763 0.000 2.367 262 F HA 0.021 4.712 4.527 0.273 0.000 0.298 262 F C 2.460 177.614 175.800 -1.077 0.000 1.094 262 F CA 1.102 58.433 58.000 -1.115 0.000 1.409 262 F CB -0.284 37.827 39.000 -1.481 0.000 1.064 262 F HN 0.104 nan 8.300 nan 0.000 0.528 263 M N -0.913 118.274 119.600 -0.687 0.000 2.156 263 M HA -0.162 4.482 4.480 0.273 0.000 0.264 263 M C 2.174 178.361 176.300 -0.189 0.000 1.067 263 M CA 1.086 56.162 55.300 -0.373 0.000 1.131 263 M CB -0.466 32.035 32.600 -0.165 0.000 1.368 263 M HN -0.039 nan 8.290 nan 0.000 0.416 264 V N 0.578 120.373 119.914 -0.198 0.000 2.295 264 V HA -0.287 3.997 4.120 0.273 0.000 0.246 264 V C 2.369 178.383 176.094 -0.133 0.000 1.049 264 V CA 1.795 64.025 62.300 -0.116 0.000 1.024 264 V CB -0.495 31.258 31.823 -0.116 0.000 0.648 264 V HN 0.496 nan 8.190 nan 0.000 0.447 265 M N -0.549 118.854 119.600 -0.328 0.000 2.117 265 M HA -0.184 4.460 4.480 0.273 0.000 0.262 265 M C 2.241 178.514 176.300 -0.046 0.000 1.065 265 M CA 2.191 57.300 55.300 -0.319 0.000 1.114 265 M CB -0.774 31.298 32.600 -0.880 0.000 1.361 265 M HN 0.387 nan 8.290 nan 0.000 0.408 266 T N -0.261 114.278 114.554 -0.024 0.000 2.746 266 T HA -0.163 4.351 4.350 0.273 0.000 0.267 266 T C 1.444 176.168 174.700 0.040 0.000 1.039 266 T CA 1.490 63.643 62.100 0.089 0.000 1.142 266 T CB -0.382 68.673 68.868 0.311 0.000 0.866 266 T HN 0.347 nan 8.240 nan 0.000 0.444 267 D N 0.959 121.382 120.400 0.039 0.000 2.117 267 D HA -0.045 4.759 4.640 0.273 0.000 0.197 267 D C 2.109 178.447 176.300 0.063 0.000 0.987 267 D CA 1.110 55.139 54.000 0.048 0.000 0.829 267 D CB -0.212 40.615 40.800 0.046 0.000 0.961 267 D HN 0.352 nan 8.370 nan 0.000 0.460 268 M N -0.425 119.229 119.600 0.091 0.000 2.086 268 M HA -0.133 4.511 4.480 0.273 0.000 0.261 268 M C 2.447 178.778 176.300 0.051 0.000 1.067 268 M CA 0.979 56.357 55.300 0.131 0.000 1.116 268 M CB -0.214 32.530 32.600 0.239 0.000 1.348 268 M HN 0.038 nan 8.290 nan 0.000 0.407 269 L N -0.165 121.055 121.223 -0.004 0.000 2.046 269 L HA -0.221 4.283 4.340 0.273 0.000 0.208 269 L C 2.543 179.396 176.870 -0.029 0.000 1.077 269 L CA 1.405 56.171 54.840 -0.124 0.000 0.747 269 L CB -0.521 41.235 42.059 -0.505 0.000 0.896 269 L HN 0.281 nan 8.230 nan 0.000 0.432 270 K N -0.405 120.005 120.400 0.018 0.000 2.243 270 K HA -0.004 4.479 4.320 0.273 0.000 0.201 270 K C 0.158 176.792 176.600 0.056 0.000 1.051 270 K CA 0.652 56.999 56.287 0.101 0.000 0.970 270 K CB 0.379 32.959 32.500 0.134 0.000 0.755 270 K HN 0.250 nan 8.250 nan 0.000 0.465 271 N N 1.116 119.843 118.700 0.044 0.000 2.723 271 N HA 0.111 5.015 4.740 0.273 0.000 0.290 271 N C -2.417 173.122 175.510 0.049 0.000 1.882 271 N CA -0.954 52.120 53.050 0.040 0.000 0.851 271 N CB 1.590 40.101 38.487 0.039 0.000 1.234 271 N HN 0.128 nan 8.380 nan 0.000 0.491 272 P HA -0.093 nan 4.420 nan 0.000 0.228 272 P C 1.101 178.409 177.300 0.014 0.000 1.151 272 P CA 0.970 64.068 63.100 -0.004 0.000 0.770 272 P CB 0.325 31.993 31.700 -0.054 0.000 0.786 273 S N -1.711 114.006 115.700 0.028 0.000 2.558 273 S HA 0.077 4.710 4.470 0.273 0.000 0.217 273 S C 0.852 175.494 174.600 0.071 0.000 0.975 273 S CA -0.276 57.946 58.200 0.036 0.000 0.912 273 S CB -0.853 62.358 63.200 0.019 0.000 0.776 273 S HN -0.115 nan 8.310 nan 0.000 0.526 274 V N 3.760 123.729 119.914 0.092 0.000 2.649 274 V HA 0.393 4.677 4.120 0.273 0.000 0.292 274 V C 0.864 177.047 176.094 0.149 0.000 1.055 274 V CA -0.422 61.939 62.300 0.102 0.000 1.023 274 V CB 1.156 33.033 31.823 0.089 0.000 0.992 274 V HN 0.634 nan 8.190 nan 0.000 0.480 275 S N 4.493 120.255 115.700 0.102 0.000 2.579 275 S HA 0.149 4.783 4.470 0.273 0.000 0.275 275 S C 0.923 175.495 174.600 -0.046 0.000 1.345 275 S CA -0.356 57.878 58.200 0.057 0.000 1.031 275 S CB 0.788 64.006 63.200 0.030 0.000 0.892 275 S HN 0.645 nan 8.310 nan 0.000 0.529 276 L N 1.963 122.988 121.223 -0.330 0.000 2.042 276 L HA -0.065 4.439 4.340 0.273 0.000 0.210 276 L C 2.510 179.296 176.870 -0.140 0.000 1.076 276 L CA 2.155 56.708 54.840 -0.479 0.000 0.749 276 L CB -0.956 40.606 42.059 -0.828 0.000 0.893 276 L HN 0.983 nan 8.230 nan 0.000 0.432 277 K N -0.835 119.519 120.400 -0.077 0.000 2.032 277 K HA -0.213 4.271 4.320 0.273 0.000 0.209 277 K C 1.806 178.496 176.600 0.150 0.000 1.048 277 K CA 1.868 58.178 56.287 0.039 0.000 0.927 277 K CB -0.220 32.218 32.500 -0.102 0.000 0.712 277 K HN 0.411 nan 8.250 nan 0.000 0.441 278 D N 0.824 121.295 120.400 0.119 0.000 2.117 278 D HA -0.150 4.654 4.640 0.273 0.000 0.197 278 D C 2.007 178.419 176.300 0.188 0.000 0.987 278 D CA 0.923 55.036 54.000 0.189 0.000 0.829 278 D CB -0.044 40.838 40.800 0.135 0.000 0.961 278 D HN 0.210 nan 8.370 nan 0.000 0.460 279 I N 1.048 121.694 120.570 0.127 0.000 2.163 279 I HA -0.227 4.107 4.170 0.273 0.000 0.243 279 I C 2.604 178.805 176.117 0.141 0.000 1.085 279 I CA 0.856 62.225 61.300 0.115 0.000 1.347 279 I CB -1.001 37.051 38.000 0.086 0.000 1.044 279 I HN 0.063 nan 8.210 nan 0.000 0.408 280 L N -0.981 120.330 121.223 0.147 0.000 2.046 280 L HA -0.247 4.257 4.340 0.273 0.000 0.208 280 L C 2.717 179.764 176.870 0.295 0.000 1.077 280 L CA 1.560 56.483 54.840 0.138 0.000 0.747 280 L CB -0.863 41.208 42.059 0.019 0.000 0.896 280 L HN 0.143 nan 8.230 nan 0.000 0.432 281 Y N 0.688 121.130 120.300 0.237 0.000 2.163 281 Y HA -0.232 4.322 4.550 0.006 0.000 0.288 281 Y C 2.951 178.957 175.900 0.178 0.000 1.136 281 Y CA 1.584 59.830 58.100 0.244 0.000 1.147 281 Y CB -0.110 38.498 38.460 0.246 0.000 0.987 281 Y HN 0.166 nan 8.280 nan 0.000 0.509 282 R N -0.203 120.476 120.500 0.298 0.000 2.115 282 R HA -0.134 4.370 4.340 0.273 0.000 0.226 282 R C 1.572 177.941 176.300 0.114 0.000 1.100 282 R CA 1.253 57.456 56.100 0.171 0.000 0.980 282 R CB -0.450 29.927 30.300 0.128 0.000 0.875 282 R HN 0.283 nan 8.270 nan 0.000 0.445 283 Q N 0.447 120.322 119.800 0.125 0.000 2.230 283 Q HA -0.135 4.369 4.340 0.273 0.000 0.202 283 Q C 1.742 177.794 176.000 0.087 0.000 0.963 283 Q CA 1.538 57.397 55.803 0.092 0.000 0.866 283 Q CB -0.274 28.520 28.738 0.093 0.000 0.931 283 Q HN 0.598 nan 8.270 nan 0.000 0.452 284 H N 1.173 120.246 119.070 0.005 0.000 2.372 284 H HA 0.032 4.737 4.556 0.249 0.000 0.301 284 H C 1.271 176.573 175.328 -0.044 0.000 1.065 284 H CA 1.578 57.577 56.048 -0.081 0.000 1.364 284 H CB 0.260 29.900 29.762 -0.204 0.000 1.406 284 H HN 0.200 nan 8.280 nan 0.000 0.521 285 E N 0.255 120.324 120.200 -0.218 0.000 2.478 285 E HA -0.026 4.488 4.350 0.273 0.000 0.198 285 E C 1.558 178.079 176.600 -0.132 0.000 1.046 285 E CA 0.885 57.146 56.400 -0.231 0.000 0.870 285 E CB 0.029 29.705 29.700 -0.040 0.000 0.818 285 E HN 0.772 nan 8.360 nan 0.000 0.527 286 I N -4.293 116.231 120.570 -0.077 0.000 3.883 286 I HA 0.370 4.704 4.170 0.273 0.000 0.326 286 I C 1.184 177.275 176.117 -0.042 0.000 1.283 286 I CA 0.358 61.637 61.300 -0.035 0.000 1.161 286 I CB 0.557 38.559 38.000 0.004 0.000 1.012 286 I HN 0.031 nan 8.210 nan 0.000 0.421 287 G N 0.760 109.507 108.800 -0.088 0.000 2.198 287 G HA2 -0.098 4.026 3.960 0.273 0.000 0.156 287 G HA3 -0.098 4.026 3.960 0.273 0.000 0.156 287 G C 0.384 175.300 174.900 0.026 0.000 1.012 287 G CA -0.399 44.677 45.100 -0.040 0.000 0.692 287 G HN 0.740 nan 8.290 nan 0.000 0.492 288 G N -0.670 108.153 108.800 0.038 0.000 2.568 288 G HA2 0.635 4.759 3.960 0.273 0.000 0.293 288 G HA3 0.635 4.759 3.960 0.273 0.000 0.293 288 G C -0.171 174.861 174.900 0.221 0.000 1.347 288 G CA -0.807 44.373 45.100 0.133 0.000 1.039 288 G HN 0.472 nan 8.290 nan 0.000 0.523 289 F N -0.918 119.039 119.950 0.011 0.000 2.403 289 F HA 0.487 5.191 4.527 0.294 0.000 0.320 289 F C -0.231 175.339 175.800 -0.382 0.000 1.176 289 F CA -0.671 57.228 58.000 -0.170 0.000 1.206 289 F CB 0.990 39.781 39.000 -0.349 0.000 1.235 289 F HN 0.373 nan 8.300 nan 0.000 0.565 290 Y N 3.979 123.203 120.300 -1.795 0.000 2.353 290 Y HA 0.242 5.003 4.550 0.352 0.000 0.340 290 Y C -0.810 174.490 175.900 -1.001 0.000 0.972 290 Y CA -0.668 56.508 58.100 -1.540 0.000 1.157 290 Y CB 0.479 37.397 38.460 -2.570 0.000 1.157 290 Y HN 0.645 nan 8.280 nan 0.000 0.495 291 Y N 4.640 124.431 120.300 -0.850 0.000 2.583 291 Y HA 0.304 5.018 4.550 0.273 0.000 0.294 291 Y C 1.126 176.705 175.900 -0.536 0.000 1.170 291 Y CA -0.153 57.711 58.100 -0.394 0.000 1.265 291 Y CB 0.307 38.698 38.460 -0.115 0.000 1.119 291 Y HN 0.758 nan 8.280 nan 0.000 0.522 292 G N -0.250 107.903 108.800 -1.078 0.000 2.613 292 G HA2 0.304 4.427 3.960 0.273 0.000 0.303 292 G HA3 0.304 4.427 3.960 0.273 0.000 0.303 292 G C -0.840 174.094 174.900 0.057 0.000 1.312 292 G CA -0.745 44.072 45.100 -0.472 0.000 1.036 292 G HN 0.149 nan 8.290 nan 0.000 0.513 293 E N -0.570 119.745 120.200 0.192 0.000 2.384 293 E HA 0.416 4.930 4.350 0.273 0.000 0.266 293 E C -0.783 176.051 176.600 0.391 0.000 1.012 293 E CA 0.408 56.938 56.400 0.217 0.000 0.901 293 E CB 0.771 30.535 29.700 0.105 0.000 0.967 293 E HN 0.395 nan 8.360 nan 0.000 0.435 294 F N 0.262 120.278 119.950 0.110 0.000 2.713 294 F HA 0.469 5.159 4.527 0.270 0.000 0.311 294 F C -2.848 172.930 175.800 -0.037 0.000 1.141 294 F CA -2.574 55.468 58.000 0.071 0.000 0.939 294 F CB 0.819 39.948 39.000 0.215 0.000 1.325 294 F HN 0.131 nan 8.300 nan 0.000 0.453 295 P HA 0.289 nan 4.420 nan 0.000 0.271 295 P C -0.390 176.657 177.300 -0.422 0.000 1.380 295 P CA 0.300 63.196 63.100 -0.341 0.000 0.992 295 P CB 0.456 31.942 31.700 -0.357 0.000 1.230 296 I N 3.868 124.040 120.570 -0.663 0.000 2.598 296 I HA 0.052 4.386 4.170 0.273 0.000 0.284 296 I C 0.912 176.907 176.117 -0.204 0.000 1.140 296 I CA 0.522 61.499 61.300 -0.538 0.000 1.420 296 I CB 0.071 37.795 38.000 -0.460 0.000 1.387 296 I HN 0.153 nan 8.210 nan 0.000 0.553 297 K N 4.894 125.238 120.400 -0.093 0.000 2.507 297 K HA 0.515 4.999 4.320 0.273 0.000 0.251 297 K C -0.744 175.846 176.600 -0.017 0.000 0.943 297 K CA -0.742 55.517 56.287 -0.046 0.000 0.794 297 K CB 2.285 34.767 32.500 -0.029 0.000 1.188 297 K HN 0.693 nan 8.250 nan 0.000 0.428 298 T N -0.560 113.989 114.554 -0.009 0.000 2.906 298 T HA 0.512 5.026 4.350 0.273 0.000 0.295 298 T C -0.437 174.267 174.700 0.007 0.000 1.075 298 T CA -1.146 60.956 62.100 0.004 0.000 1.005 298 T CB 1.519 70.387 68.868 -0.001 0.000 1.136 298 T HN 0.162 nan 8.240 nan 0.000 0.498 299 K N 0.966 121.375 120.400 0.015 0.000 2.202 299 K HA 0.298 4.782 4.320 0.273 0.000 0.264 299 K C 0.971 177.590 176.600 0.033 0.000 1.010 299 K CA -0.408 55.896 56.287 0.028 0.000 0.940 299 K CB 0.628 33.155 32.500 0.044 0.000 0.983 299 K HN 0.814 nan 8.250 nan 0.000 0.475 300 D N 1.434 121.857 120.400 0.039 0.000 2.149 300 D HA -0.237 4.567 4.640 0.273 0.000 0.194 300 D C 1.432 177.776 176.300 0.074 0.000 1.001 300 D CA 1.634 55.662 54.000 0.046 0.000 0.849 300 D CB 0.230 41.053 40.800 0.039 0.000 0.939 300 D HN 0.517 nan 8.370 nan 0.000 0.449 301 K N -0.399 120.052 120.400 0.084 0.000 2.211 301 K HA -0.127 4.357 4.320 0.273 0.000 0.204 301 K C 0.219 176.931 176.600 0.187 0.000 1.047 301 K CA 1.433 57.796 56.287 0.127 0.000 0.935 301 K CB 0.164 32.742 32.500 0.130 0.000 0.728 301 K HN 0.183 nan 8.250 nan 0.000 0.452 302 D N -0.282 120.166 120.400 0.080 0.000 2.593 302 D HA 0.016 4.819 4.640 0.273 0.000 0.241 302 D C 0.927 177.090 176.300 -0.227 0.000 1.257 302 D CA 0.150 54.083 54.000 -0.113 0.000 0.828 302 D CB 0.994 41.708 40.800 -0.142 0.000 1.049 302 D HN 0.222 nan 8.370 nan 0.000 0.490 303 S N 0.224 115.915 115.700 -0.015 0.000 2.447 303 S HA -0.122 4.512 4.470 0.273 0.000 0.233 303 S C 1.939 176.554 174.600 0.026 0.000 1.006 303 S CA -0.022 58.180 58.200 0.004 0.000 0.957 303 S CB -0.730 62.505 63.200 0.058 0.000 0.773 303 S HN 0.564 nan 8.310 nan 0.000 0.507 304 W N 2.081 123.415 121.300 0.055 0.000 2.465 304 W HA 0.105 4.932 4.660 0.277 0.000 0.268 304 W C 1.113 177.722 176.519 0.150 0.000 1.242 304 W CA 0.618 58.013 57.345 0.082 0.000 1.248 304 W CB -0.633 28.870 29.460 0.072 0.000 1.118 304 W HN 0.306 nan 8.180 nan 0.000 0.587 305 K N 0.717 120.694 120.400 -0.705 0.000 2.288 305 K HA -0.057 4.427 4.320 0.273 0.000 0.201 305 K C 2.123 178.666 176.600 -0.095 0.000 1.048 305 K CA 1.779 57.685 56.287 -0.635 0.000 0.956 305 K CB -0.331 31.650 32.500 -0.865 0.000 0.746 305 K HN -0.022 nan 8.250 nan 0.000 0.461 306 T N 2.354 116.917 114.554 0.015 0.000 2.624 306 T HA -0.241 4.273 4.350 0.273 0.000 0.268 306 T C 1.794 176.551 174.700 0.096 0.000 1.041 306 T CA 2.113 64.284 62.100 0.119 0.000 1.159 306 T CB -0.223 68.670 68.868 0.042 0.000 0.863 306 T HN 0.452 nan 8.240 nan 0.000 0.434 307 K N 0.327 120.714 120.400 -0.022 0.000 2.211 307 K HA -0.083 4.401 4.320 0.273 0.000 0.203 307 K C 1.833 178.431 176.600 -0.004 0.000 1.050 307 K CA 1.338 57.589 56.287 -0.060 0.000 0.945 307 K CB -0.507 31.865 32.500 -0.213 0.000 0.732 307 K HN 0.422 nan 8.250 nan 0.000 0.451 308 Y N -0.186 120.222 120.300 0.179 0.000 2.314 308 Y HA -0.119 4.593 4.550 0.271 0.000 0.293 308 Y C 1.808 177.779 175.900 0.118 0.000 1.129 308 Y CA 0.723 58.918 58.100 0.159 0.000 1.201 308 Y CB -0.123 38.404 38.460 0.112 0.000 0.999 308 Y HN -0.041 nan 8.280 nan 0.000 0.541 309 Y N 0.080 120.543 120.300 0.271 0.000 2.200 309 Y HA -0.176 4.541 4.550 0.279 0.000 0.290 309 Y C 2.346 178.367 175.900 0.201 0.000 1.137 309 Y CA 1.024 59.275 58.100 0.251 0.000 1.163 309 Y CB -0.446 38.144 38.460 0.216 0.000 0.988 309 Y HN -0.029 nan 8.280 nan 0.000 0.518 310 R N -0.091 120.577 120.500 0.280 0.000 2.075 310 R HA -0.187 4.317 4.340 0.273 0.000 0.232 310 R C 2.186 178.565 176.300 0.133 0.000 1.126 310 R CA 1.543 57.739 56.100 0.161 0.000 0.963 310 R CB -0.365 29.997 30.300 0.104 0.000 0.858 310 R HN 0.441 nan 8.270 nan 0.000 0.435 311 E N 1.518 121.807 120.200 0.148 0.000 2.077 311 E HA -0.211 4.302 4.350 0.273 0.000 0.193 311 E C 1.605 178.179 176.600 -0.042 0.000 0.989 311 E CA 1.342 57.749 56.400 0.012 0.000 0.800 311 E CB 0.160 29.856 29.700 -0.006 0.000 0.746 311 E HN 0.216 nan 8.360 nan 0.000 0.452 312 K N 0.184 120.666 120.400 0.137 0.000 2.097 312 K HA -0.133 4.351 4.320 0.273 0.000 0.206 312 K C 2.191 178.799 176.600 0.015 0.000 1.049 312 K CA 1.444 57.816 56.287 0.142 0.000 0.933 312 K CB -0.135 32.681 32.500 0.527 0.000 0.717 312 K HN 0.237 nan 8.250 nan 0.000 0.442 313 I N 0.443 121.097 120.570 0.139 0.000 2.179 313 I HA -0.283 4.051 4.170 0.273 0.000 0.242 313 I C 2.169 178.259 176.117 -0.046 0.000 1.088 313 I CA 1.069 62.424 61.300 0.092 0.000 1.357 313 I CB -0.230 37.845 38.000 0.126 0.000 1.051 313 I HN -0.060 nan 8.210 nan 0.000 0.409 314 V N 0.371 120.238 119.914 -0.078 0.000 2.343 314 V HA -0.276 4.008 4.120 0.273 0.000 0.247 314 V C 2.466 178.436 176.094 -0.206 0.000 1.051 314 V CA 1.509 63.746 62.300 -0.105 0.000 1.036 314 V CB -0.447 31.320 31.823 -0.094 0.000 0.654 314 V HN 0.372 nan 8.190 nan 0.000 0.451 315 M N -1.227 118.100 119.600 -0.454 0.000 2.254 315 M HA -0.028 4.616 4.480 0.273 0.000 0.265 315 M C 2.141 178.009 176.300 -0.721 0.000 1.066 315 M CA 1.576 56.407 55.300 -0.781 0.000 1.123 315 M CB -1.073 30.425 32.600 -1.836 0.000 1.388 315 M HN 0.273 nan 8.290 nan 0.000 0.425 316 I N 0.605 120.800 120.570 -0.625 0.000 2.394 316 I HA -0.246 4.088 4.170 0.273 0.000 0.251 316 I C 2.138 178.248 176.117 -0.012 0.000 1.136 316 I CA 1.305 62.435 61.300 -0.283 0.000 1.425 316 I CB -0.033 37.837 38.000 -0.217 0.000 1.079 316 I HN 0.338 nan 8.210 nan 0.000 0.425 317 E N -0.545 119.644 120.200 -0.019 0.000 2.072 317 E HA -0.289 4.225 4.350 0.273 0.000 0.191 317 E C 2.065 178.785 176.600 0.200 0.000 0.985 317 E CA 0.965 57.418 56.400 0.087 0.000 0.801 317 E CB -0.068 29.659 29.700 0.045 0.000 0.750 317 E HN 0.358 nan 8.360 nan 0.000 0.452 318 Q N -0.003 119.911 119.800 0.190 0.000 2.119 318 Q HA -0.141 4.363 4.340 0.273 0.000 0.201 318 Q C 1.652 177.946 176.000 0.489 0.000 0.972 318 Q CA 1.139 57.161 55.803 0.365 0.000 0.847 318 Q CB -0.219 28.739 28.738 0.367 0.000 0.903 318 Q HN 0.276 nan 8.270 nan 0.000 0.433 319 F N -0.723 119.367 119.950 0.232 0.000 2.186 319 F HA -0.170 4.519 4.527 0.270 0.000 0.299 319 F C 1.900 177.753 175.800 0.090 0.000 1.090 319 F CA 1.397 59.423 58.000 0.044 0.000 1.307 319 F CB -0.454 38.415 39.000 -0.219 0.000 1.019 319 F HN 0.245 nan 8.300 nan 0.000 0.489 320 Y N 0.866 121.198 120.300 0.054 0.000 2.165 320 Y HA -0.283 4.436 4.550 0.282 0.000 0.286 320 Y C 2.781 178.620 175.900 -0.103 0.000 1.155 320 Y CA 2.210 60.293 58.100 -0.029 0.000 1.164 320 Y CB -0.458 38.021 38.460 0.032 0.000 0.978 320 Y HN 0.054 nan 8.280 nan 0.000 0.513 321 R N -0.850 119.659 120.500 0.015 0.000 2.091 321 R HA -0.264 4.239 4.340 0.273 0.000 0.238 321 R C 2.247 178.335 176.300 -0.353 0.000 1.136 321 R CA 1.925 57.992 56.100 -0.055 0.000 0.959 321 R CB -0.990 29.451 30.300 0.235 0.000 0.856 321 R HN 0.567 nan 8.270 nan 0.000 0.437 322 Y N 0.327 120.222 120.300 -0.675 0.000 2.128 322 Y HA -0.206 4.507 4.550 0.271 0.000 0.284 322 Y C 1.884 177.313 175.900 -0.785 0.000 1.154 322 Y CA 1.856 59.244 58.100 -1.187 0.000 1.149 322 Y CB -0.364 37.543 38.460 -0.921 0.000 0.976 322 Y HN -0.096 nan 8.280 nan 0.000 0.505 323 V N 0.754 120.220 119.914 -0.746 0.000 2.295 323 V HA -0.312 3.971 4.120 0.273 0.000 0.246 323 V C 2.414 178.179 176.094 -0.549 0.000 1.049 323 V CA 2.158 64.120 62.300 -0.564 0.000 1.024 323 V CB -0.704 30.857 31.823 -0.438 0.000 0.648 323 V HN 0.425 nan 8.190 nan 0.000 0.447 324 Q N -0.027 119.420 119.800 -0.588 0.000 2.084 324 Q HA -0.209 4.294 4.340 0.273 0.000 0.202 324 Q C 2.102 177.858 176.000 -0.406 0.000 0.978 324 Q CA 1.590 57.107 55.803 -0.476 0.000 0.844 324 Q CB -0.296 28.156 28.738 -0.477 0.000 0.898 324 Q HN 0.716 nan 8.270 nan 0.000 0.426 325 E N -0.168 119.763 120.200 -0.448 0.000 2.442 325 E HA 0.026 4.540 4.350 0.273 0.000 0.195 325 E C 0.992 177.315 176.600 -0.462 0.000 1.030 325 E CA 0.028 56.212 56.400 -0.360 0.000 0.869 325 E CB 0.284 29.852 29.700 -0.221 0.000 0.857 325 E HN 0.317 nan 8.360 nan 0.000 0.505 326 N N 0.434 118.704 118.700 -0.716 0.000 2.166 326 N HA 0.024 4.928 4.740 0.273 0.000 0.213 326 N C 1.381 176.256 175.510 -1.059 0.000 1.222 326 N CA -0.009 52.563 53.050 -0.796 0.000 0.900 326 N CB 0.546 38.418 38.487 -1.024 0.000 1.055 326 N HN 0.162 nan 8.380 nan 0.000 0.515 327 R N 1.184 121.064 120.500 -1.032 0.000 2.092 327 R HA 0.119 4.623 4.340 0.273 0.000 0.231 327 R C 2.042 177.973 176.300 -0.615 0.000 1.119 327 R CA 1.317 56.770 56.100 -1.078 0.000 0.970 327 R CB -0.521 29.459 30.300 -0.532 0.000 0.864 327 R HN -0.061 nan 8.270 nan 0.000 0.440 328 A N 2.626 125.195 122.820 -0.419 0.000 1.917 328 A HA -0.224 4.259 4.320 0.273 0.000 0.219 328 A C 1.458 178.905 177.584 -0.228 0.000 1.182 328 A CA 1.916 53.796 52.037 -0.262 0.000 0.633 328 A CB -0.578 18.303 19.000 -0.198 0.000 0.819 328 A HN 0.688 nan 8.150 nan 0.000 0.448 329 D N -2.475 117.769 120.400 -0.261 0.000 2.358 329 D HA 0.348 5.152 4.640 0.273 0.000 0.224 329 D C 0.904 177.103 176.300 -0.168 0.000 1.123 329 D CA 0.503 54.399 54.000 -0.173 0.000 0.833 329 D CB -0.727 39.999 40.800 -0.123 0.000 0.946 329 D HN 0.825 nan 8.370 nan 0.000 0.505 330 G N 0.597 109.243 108.800 -0.257 0.000 2.198 330 G HA2 -0.359 3.765 3.960 0.273 0.000 0.257 330 G HA3 -0.359 3.765 3.960 0.273 0.000 0.257 330 G C 0.055 174.948 174.900 -0.011 0.000 1.042 330 G CA -0.111 44.909 45.100 -0.132 0.000 0.791 330 G HN 0.286 nan 8.290 nan 0.000 0.502 331 Y N -2.493 117.748 120.300 -0.099 0.000 3.168 331 Y HA -0.271 4.442 4.550 0.272 0.000 0.207 331 Y C 1.926 177.839 175.900 0.022 0.000 1.280 331 Y CA 1.067 59.123 58.100 -0.073 0.000 1.235 331 Y CB -1.879 36.568 38.460 -0.021 0.000 1.370 331 Y HN 0.496 nan 8.280 nan 0.000 0.537 332 Q N -0.593 119.257 119.800 0.085 0.000 2.170 332 Q HA -0.051 4.453 4.340 0.273 0.000 0.203 332 Q C 0.757 176.849 176.000 0.152 0.000 0.976 332 Q CA 1.600 57.463 55.803 0.100 0.000 0.858 332 Q CB 0.035 28.804 28.738 0.052 0.000 0.907 332 Q HN 0.528 nan 8.270 nan 0.000 0.433 333 T N 3.359 118.027 114.554 0.191 0.000 2.744 333 T HA 0.348 4.861 4.350 0.273 0.000 0.291 333 T C -2.389 172.543 174.700 0.386 0.000 0.957 333 T CA -1.367 60.894 62.100 0.267 0.000 1.002 333 T CB 1.554 70.611 68.868 0.315 0.000 0.919 333 T HN -0.044 nan 8.240 nan 0.000 0.468 334 P HA 0.011 nan 4.420 nan 0.000 0.269 334 P C 0.785 178.279 177.300 0.323 0.000 1.215 334 P CA -0.653 62.636 63.100 0.316 0.000 0.780 334 P CB 0.642 32.474 31.700 0.219 0.000 0.898 335 W N 2.855 124.108 121.300 -0.079 0.000 2.338 335 W HA -0.237 4.587 4.660 0.273 0.000 0.304 335 W C 1.543 178.074 176.519 0.020 0.000 1.212 335 W CA 2.373 59.489 57.345 -0.381 0.000 1.264 335 W CB -0.896 28.299 29.460 -0.442 0.000 1.142 335 W HN 0.433 nan 8.180 nan 0.000 0.512 336 S N 0.721 116.428 115.700 0.012 0.000 2.382 336 S HA -0.208 4.425 4.470 0.273 0.000 0.228 336 S C 1.821 176.375 174.600 -0.078 0.000 1.027 336 S CA 1.697 59.826 58.200 -0.118 0.000 0.991 336 S CB -0.996 62.229 63.200 0.042 0.000 0.823 336 S HN 0.129 nan 8.310 nan 0.000 0.469 337 V N 0.184 120.129 119.914 0.052 0.000 2.307 337 V HA -0.088 4.196 4.120 0.273 0.000 0.245 337 V C 2.167 178.330 176.094 0.116 0.000 1.045 337 V CA 1.773 64.122 62.300 0.082 0.000 1.024 337 V CB -1.043 30.862 31.823 0.138 0.000 0.651 337 V HN 0.732 nan 8.190 nan 0.000 0.449 338 W N 0.326 121.635 121.300 0.016 0.000 2.363 338 W HA -0.200 4.623 4.660 0.272 0.000 0.296 338 W C 2.129 178.644 176.519 -0.006 0.000 1.212 338 W CA 1.693 59.094 57.345 0.095 0.000 1.260 338 W CB -0.185 29.406 29.460 0.217 0.000 1.131 338 W HN 0.214 nan 8.180 nan 0.000 0.530 339 L N 1.500 122.664 121.223 -0.097 0.000 2.141 339 L HA -0.110 4.393 4.340 0.273 0.000 0.209 339 L C 2.203 178.888 176.870 -0.308 0.000 1.094 339 L CA 1.973 56.581 54.840 -0.386 0.000 0.763 339 L CB -0.810 40.770 42.059 -0.799 0.000 0.908 339 L HN -0.104 nan 8.230 nan 0.000 0.437 340 K N -0.897 119.374 120.400 -0.215 0.000 2.148 340 K HA -0.068 4.416 4.320 0.273 0.000 0.204 340 K C 1.998 178.475 176.600 -0.205 0.000 1.050 340 K CA 1.417 57.603 56.287 -0.168 0.000 0.942 340 K CB -0.120 32.317 32.500 -0.105 0.000 0.724 340 K HN 0.544 nan 8.250 nan 0.000 0.446 341 S N -0.360 115.194 115.700 -0.243 0.000 2.501 341 S HA -0.018 4.616 4.470 0.273 0.000 0.220 341 S C 0.301 174.490 174.600 -0.686 0.000 0.997 341 S CA 0.165 58.141 58.200 -0.374 0.000 0.919 341 S CB -0.108 62.905 63.200 -0.312 0.000 0.778 341 S HN 0.281 nan 8.310 nan 0.000 0.523 342 H N 2.218 120.909 119.070 -0.632 0.000 2.379 342 H HA 0.437 5.156 4.556 0.273 0.000 0.229 342 H C -2.860 172.165 175.328 -0.507 0.000 1.423 342 H CA -1.869 53.759 56.048 -0.700 0.000 1.375 342 H CB 0.451 29.389 29.762 -1.374 0.000 1.592 342 H HN 0.312 nan 8.280 nan 0.000 0.507 343 P HA 0.098 nan 4.420 nan 0.000 0.267 343 P C 0.123 177.362 177.300 -0.101 0.000 1.200 343 P CA -0.075 62.926 63.100 -0.164 0.000 0.772 343 P CB 1.166 32.788 31.700 -0.130 0.000 0.855 344 A N 3.701 126.477 122.820 -0.072 0.000 2.304 344 A HA 0.477 4.961 4.320 0.273 0.000 0.271 344 A C 0.427 177.990 177.584 -0.034 0.000 1.091 344 A CA -0.362 51.655 52.037 -0.033 0.000 0.812 344 A CB 0.276 19.251 19.000 -0.041 0.000 1.056 344 A HN 0.584 nan 8.150 nan 0.000 0.489 345 K N 1.135 121.526 120.400 -0.015 0.000 2.324 345 K HA 0.701 5.184 4.320 0.273 0.000 0.253 345 K C -0.083 176.522 176.600 0.009 0.000 0.932 345 K CA -0.064 56.222 56.287 -0.001 0.000 0.799 345 K CB 1.621 34.123 32.500 0.003 0.000 1.154 345 K HN 0.729 nan 8.250 nan 0.000 0.425 346 A N 0.000 122.842 122.820 0.037 0.000 2.254 346 A HA 0.000 4.484 4.320 0.273 0.000 0.244 346 A CA 0.000 52.073 52.037 0.060 0.000 0.836 346 A CB 0.000 19.073 19.000 0.122 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486