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 3g6x_1_A DATA FIRST_RESID 25 DATA SEQUENCE ASSRVIVHVD LDCFYAQVEM ISNPELKDKP LGVQQKYLVV TCNYEARKLG DATA SEQUENCE VKKLMNVRDA KEKCPQLVLV NGEDLTRYRE MSYKVTELLE EFSPVVERLG DATA SEQUENCE FDENFVDLTE MVEKRLQQLQ SDELSAVTVS GHVYNNQSIN LLDVLHIRLL DATA SEQUENCE VGSQIAAEMR EAMYNQLGLT GCAGVASNKL LAKLVSGVFK PNQQTVLLPE DATA SEQUENCE SCQHLIHSLN HIKEIPGIGY KTAKCLEALG INSVRDLQTF SPKILEKELG DATA SEQUENCE ISVAQRIQKL SFGEDNSPVI LSGPPQSFSE EDSFKKCSSE VEAKNKIEEL DATA SEQUENCE LASLLNRVCQ DGRKPHTVRL IIRRYSSEKH YGRESRQCPI PSHVIQXXXX DATA SEQUENCE XXXXVMTPMV DILMKLFRNM XXXXXXXXXT LLSVCFCNLK 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.588 177.584 0.006 0.000 1.274 25 A CA 0.000 52.041 52.037 0.007 0.000 0.836 25 A CB 0.000 19.005 19.000 0.008 0.000 0.831 26 S N 0.152 115.856 115.700 0.007 0.000 2.346 26 S HA 0.263 4.741 4.470 0.013 0.000 0.204 26 S C 1.183 175.788 174.600 0.008 0.000 1.008 26 S CA 1.173 59.376 58.200 0.005 0.000 0.925 26 S CB -0.032 63.171 63.200 0.005 0.000 0.903 26 S HN 0.944 nan 8.310 nan 0.000 0.537 27 S N 1.403 117.110 115.700 0.012 0.000 2.548 27 S HA 0.463 4.940 4.470 0.013 0.000 0.277 27 S C -0.432 174.179 174.600 0.020 0.000 1.315 27 S CA -0.412 57.799 58.200 0.017 0.000 1.050 27 S CB 0.130 63.343 63.200 0.022 0.000 0.918 27 S HN 0.372 nan 8.310 nan 0.000 0.497 28 R N 2.213 122.725 120.500 0.021 0.000 2.778 28 R HA 0.649 4.997 4.340 0.013 0.000 0.277 28 R C -1.392 174.926 176.300 0.030 0.000 0.977 28 R CA -0.874 55.239 56.100 0.023 0.000 0.950 28 R CB 1.776 32.086 30.300 0.016 0.000 1.165 28 R HN 0.388 nan 8.270 nan 0.000 0.474 29 V N 4.297 124.231 119.914 0.035 0.000 2.376 29 V HA 0.382 4.510 4.120 0.013 0.000 0.287 29 V C -0.438 175.685 176.094 0.048 0.000 1.015 29 V CA -0.683 61.641 62.300 0.040 0.000 0.834 29 V CB 1.468 33.314 31.823 0.039 0.000 1.001 29 V HN 0.526 nan 8.190 nan 0.000 0.428 30 I N 5.199 125.804 120.570 0.059 0.000 2.433 30 I HA 0.495 4.673 4.170 0.013 0.000 0.292 30 I C -0.131 176.049 176.117 0.104 0.000 1.001 30 I CA -0.711 60.644 61.300 0.091 0.000 1.119 30 I CB 1.881 39.943 38.000 0.104 0.000 1.289 30 I HN 0.349 nan 8.210 nan 0.000 0.438 31 V N 6.560 126.538 119.914 0.106 0.000 2.483 31 V HA 0.418 4.546 4.120 0.013 0.000 0.295 31 V C -0.600 175.569 176.094 0.125 0.000 1.035 31 V CA -0.402 61.946 62.300 0.079 0.000 0.896 31 V CB 1.763 33.584 31.823 -0.004 0.000 0.986 31 V HN 0.794 nan 8.190 nan 0.000 0.447 32 H N 5.689 124.728 119.070 -0.051 0.000 2.511 32 H HA 0.595 5.158 4.556 0.012 0.000 0.328 32 H C -1.525 173.666 175.328 -0.229 0.000 1.044 32 H CA -0.563 55.327 56.048 -0.262 0.000 1.212 32 H CB 1.865 31.447 29.762 -0.300 0.000 1.428 32 H HN 0.508 nan 8.280 nan 0.000 0.483 33 V N 5.447 124.978 119.914 -0.639 0.000 2.435 33 V HA 0.159 4.287 4.120 0.013 0.000 0.290 33 V C -0.106 175.594 176.094 -0.657 0.000 1.030 33 V CA -0.552 61.461 62.300 -0.479 0.000 0.881 33 V CB 1.616 33.255 31.823 -0.306 0.000 0.983 33 V HN 0.765 nan 8.190 nan 0.000 0.445 34 D N 4.218 124.358 120.400 -0.433 0.000 2.479 34 D HA 0.374 5.022 4.640 0.013 0.000 0.246 34 D C -0.557 175.642 176.300 -0.169 0.000 1.336 34 D CA -0.344 53.443 54.000 -0.355 0.000 0.967 34 D CB 1.233 41.883 40.800 -0.251 0.000 1.275 34 D HN 0.345 nan 8.370 nan 0.000 0.577 35 L N 1.679 122.812 121.223 -0.149 0.000 2.466 35 L HA 0.313 4.660 4.340 0.013 0.000 0.257 35 L C 0.624 177.535 176.870 0.069 0.000 1.189 35 L CA -0.598 54.227 54.840 -0.025 0.000 0.813 35 L CB 0.563 42.631 42.059 0.016 0.000 1.118 35 L HN 0.292 nan 8.230 nan 0.000 0.471 36 D N 0.341 120.816 120.400 0.125 0.000 2.308 36 D HA 0.120 4.768 4.640 0.013 0.000 0.251 36 D C 0.564 177.023 176.300 0.264 0.000 1.127 36 D CA -0.075 54.048 54.000 0.205 0.000 0.876 36 D CB 0.984 41.864 40.800 0.134 0.000 1.176 36 D HN 0.841 nan 8.370 nan 0.000 0.446 37 C N 2.264 121.723 119.300 0.264 0.000 3.267 37 C HA -0.237 4.231 4.460 0.013 0.000 0.260 37 C C 1.699 176.766 174.990 0.128 0.000 1.396 37 C CA -0.839 58.257 59.018 0.130 0.000 2.176 37 C CB -3.064 24.737 27.740 0.101 0.000 1.417 37 C HN 0.686 nan 8.230 nan 0.000 0.517 38 F N 1.406 121.338 119.950 -0.031 0.000 2.065 38 F HA -0.090 4.444 4.527 0.012 0.000 0.298 38 F C 2.157 178.006 175.800 0.081 0.000 1.112 38 F CA 2.356 60.374 58.000 0.029 0.000 1.212 38 F CB -0.529 38.491 39.000 0.033 0.000 0.975 38 F HN 0.498 nan 8.300 nan 0.000 0.476 39 Y N 0.288 120.335 120.300 -0.423 0.000 2.242 39 Y HA -0.001 4.557 4.550 0.013 0.000 0.291 39 Y C 2.651 178.332 175.900 -0.366 0.000 1.137 39 Y CA 0.517 58.112 58.100 -0.842 0.000 1.181 39 Y CB -1.755 36.109 38.460 -0.993 0.000 0.989 39 Y HN 0.182 nan 8.280 nan 0.000 0.527 40 A N -0.222 122.577 122.820 -0.036 0.000 1.933 40 A HA -0.221 4.107 4.320 0.013 0.000 0.218 40 A C 2.250 179.848 177.584 0.024 0.000 1.175 40 A CA 1.555 53.599 52.037 0.011 0.000 0.628 40 A CB -0.691 18.316 19.000 0.011 0.000 0.814 40 A HN 0.471 nan 8.150 nan 0.000 0.444 41 Q N -0.525 119.288 119.800 0.022 0.000 2.084 41 Q HA -0.125 4.223 4.340 0.013 0.000 0.202 41 Q C 2.136 178.144 176.000 0.013 0.000 0.978 41 Q CA 1.751 57.584 55.803 0.050 0.000 0.844 41 Q CB -0.239 28.561 28.738 0.103 0.000 0.898 41 Q HN 0.511 nan 8.270 nan 0.000 0.426 42 V N 1.231 121.105 119.914 -0.068 0.000 2.407 42 V HA -0.218 3.910 4.120 0.013 0.000 0.248 42 V C 2.039 178.158 176.094 0.042 0.000 1.055 42 V CA 1.603 63.884 62.300 -0.031 0.000 1.049 42 V CB -0.420 31.381 31.823 -0.036 0.000 0.662 42 V HN 0.310 nan 8.190 nan 0.000 0.455 43 E N -0.402 119.842 120.200 0.073 0.000 2.152 43 E HA -0.110 4.248 4.350 0.013 0.000 0.192 43 E C 2.162 178.788 176.600 0.044 0.000 0.983 43 E CA 1.134 57.577 56.400 0.072 0.000 0.818 43 E CB -0.238 29.517 29.700 0.090 0.000 0.758 43 E HN 0.568 nan 8.360 nan 0.000 0.467 44 M N 0.048 119.674 119.600 0.044 0.000 2.156 44 M HA -0.067 4.421 4.480 0.013 0.000 0.264 44 M C 2.352 178.674 176.300 0.037 0.000 1.067 44 M CA 1.033 56.359 55.300 0.043 0.000 1.131 44 M CB -0.234 32.398 32.600 0.054 0.000 1.368 44 M HN 0.028 nan 8.290 nan 0.000 0.416 45 I N -0.408 120.184 120.570 0.036 0.000 2.127 45 I HA -0.309 3.869 4.170 0.013 0.000 0.241 45 I C 2.495 178.621 176.117 0.014 0.000 1.075 45 I CA 1.283 62.599 61.300 0.026 0.000 1.334 45 I CB -0.404 37.609 38.000 0.023 0.000 1.040 45 I HN 0.217 nan 8.210 nan 0.000 0.405 46 S N 0.189 115.895 115.700 0.010 0.000 2.370 46 S HA -0.163 4.315 4.470 0.013 0.000 0.226 46 S C 1.170 175.773 174.600 0.004 0.000 1.033 46 S CA 1.283 59.483 58.200 0.001 0.000 1.011 46 S CB -0.272 62.924 63.200 -0.008 0.000 0.852 46 S HN 0.367 nan 8.310 nan 0.000 0.457 47 N N 0.439 119.146 118.700 0.012 0.000 2.804 47 N HA 0.309 5.057 4.740 0.013 0.000 0.251 47 N C -2.548 172.973 175.510 0.018 0.000 1.250 47 N CA -2.247 50.811 53.050 0.013 0.000 0.820 47 N CB 1.157 39.652 38.487 0.013 0.000 1.156 47 N HN -0.128 nan 8.380 nan 0.000 0.512 48 P HA -0.187 nan 4.420 nan 0.000 0.218 48 P C 0.668 177.982 177.300 0.023 0.000 1.152 48 P CA 1.423 64.537 63.100 0.022 0.000 0.857 48 P CB 0.405 32.116 31.700 0.018 0.000 0.787 49 E N -0.999 119.213 120.200 0.019 0.000 2.267 49 E HA -0.158 4.200 4.350 0.013 0.000 0.197 49 E C 1.757 178.369 176.600 0.021 0.000 0.998 49 E CA 0.738 57.148 56.400 0.018 0.000 0.830 49 E CB -0.532 29.177 29.700 0.014 0.000 0.751 49 E HN 0.323 nan 8.360 nan 0.000 0.491 50 L N 0.635 121.872 121.223 0.024 0.000 2.313 50 L HA -0.012 4.336 4.340 0.013 0.000 0.214 50 L C 1.401 178.290 176.870 0.032 0.000 1.119 50 L CA 0.316 55.172 54.840 0.027 0.000 0.809 50 L CB -0.229 41.847 42.059 0.028 0.000 0.933 50 L HN -0.036 nan 8.230 nan 0.000 0.449 51 K N 1.329 121.750 120.400 0.035 0.000 2.469 51 K HA -0.094 4.234 4.320 0.013 0.000 0.274 51 K C 0.441 177.064 176.600 0.038 0.000 0.983 51 K CA 0.742 57.054 56.287 0.042 0.000 0.974 51 K CB 0.400 32.926 32.500 0.043 0.000 0.913 51 K HN 0.301 nan 8.250 nan 0.000 0.493 52 D N -0.127 120.298 120.400 0.042 0.000 2.931 52 D HA -0.250 4.398 4.640 0.013 0.000 0.228 52 D C -0.921 175.398 176.300 0.032 0.000 1.180 52 D CA 1.328 55.350 54.000 0.037 0.000 0.784 52 D CB -1.019 39.800 40.800 0.033 0.000 1.093 52 D HN 0.398 nan 8.370 nan 0.000 0.421 53 K N 0.172 120.590 120.400 0.031 0.000 2.203 53 K HA 0.475 4.803 4.320 0.013 0.000 0.251 53 K C -2.573 174.043 176.600 0.026 0.000 0.944 53 K CA -2.364 53.938 56.287 0.026 0.000 0.829 53 K CB 1.717 34.230 32.500 0.022 0.000 1.125 53 K HN -0.098 nan 8.250 nan 0.000 0.430 54 P HA 0.052 nan 4.420 nan 0.000 0.271 54 P C -1.281 176.026 177.300 0.011 0.000 1.226 54 P CA -0.291 62.817 63.100 0.015 0.000 0.765 54 P CB 0.617 32.323 31.700 0.009 0.000 0.835 55 L N 3.694 124.922 121.223 0.007 0.000 2.436 55 L HA 0.791 5.139 4.340 0.013 0.000 0.268 55 L C -0.531 176.337 176.870 -0.003 0.000 0.974 55 L CA -0.306 54.540 54.840 0.009 0.000 0.826 55 L CB 2.107 44.179 42.059 0.021 0.000 1.291 55 L HN 0.482 nan 8.230 nan 0.000 0.406 56 G N 3.603 112.402 108.800 -0.001 0.000 2.448 56 G HA2 0.626 4.594 3.960 0.013 0.000 0.324 56 G HA3 0.626 4.594 3.960 0.013 0.000 0.324 56 G C -1.663 173.243 174.900 0.010 0.000 1.203 56 G CA -0.587 44.507 45.100 -0.009 0.000 0.954 56 G HN 0.483 nan 8.290 nan 0.000 0.480 57 V N 1.600 121.521 119.914 0.012 0.000 2.398 57 V HA 0.424 4.551 4.120 0.013 0.000 0.286 57 V C 0.107 176.224 176.094 0.039 0.000 1.026 57 V CA -0.588 61.743 62.300 0.052 0.000 0.868 57 V CB 1.279 33.157 31.823 0.091 0.000 0.982 57 V HN 0.823 nan 8.190 nan 0.000 0.443 58 Q N 3.782 123.609 119.800 0.044 0.000 2.274 58 Q HA 0.604 4.952 4.340 0.013 0.000 0.260 58 Q C -1.176 174.839 176.000 0.025 0.000 0.974 58 Q CA -0.643 55.170 55.803 0.016 0.000 0.876 58 Q CB 1.872 30.620 28.738 0.017 0.000 1.297 58 Q HN 0.743 nan 8.270 nan 0.000 0.446 59 Q N 3.059 122.846 119.800 -0.023 0.000 2.269 59 Q HA 0.263 4.611 4.340 0.013 0.000 0.263 59 Q C -0.734 175.207 176.000 -0.098 0.000 0.983 59 Q CA -0.809 54.980 55.803 -0.024 0.000 0.777 59 Q CB 1.675 30.404 28.738 -0.014 0.000 1.273 59 Q HN 0.644 nan 8.270 nan 0.000 0.440 60 K N -0.079 120.302 120.400 -0.032 0.000 1.699 60 K HA -0.294 4.034 4.320 0.013 0.000 0.127 60 K C 0.831 177.426 176.600 -0.009 0.000 1.157 60 K CA 2.490 58.776 56.287 -0.002 0.000 0.341 60 K CB -1.563 30.935 32.500 -0.004 0.000 0.645 60 K HN 0.930 nan 8.250 nan 0.000 0.848 61 Y N 0.604 120.918 120.300 0.023 0.000 2.468 61 Y HA 0.568 5.126 4.550 0.013 0.000 0.268 61 Y C 0.758 176.662 175.900 0.007 0.000 1.177 61 Y CA -0.542 57.567 58.100 0.015 0.000 1.265 61 Y CB 0.391 38.857 38.460 0.010 0.000 1.103 61 Y HN 0.149 nan 8.280 nan 0.000 0.522 62 L N 1.565 122.537 121.223 -0.418 0.000 2.334 62 L HA 0.471 4.819 4.340 0.013 0.000 0.276 62 L C -0.711 176.079 176.870 -0.134 0.000 1.014 62 L CA -1.283 53.387 54.840 -0.283 0.000 0.815 62 L CB 2.480 44.300 42.059 -0.397 0.000 1.268 62 L HN -0.124 nan 8.230 nan 0.000 0.428 63 V N 4.298 124.163 119.914 -0.082 0.000 2.304 63 V HA 0.030 4.157 4.120 0.013 0.000 0.262 63 V C 1.138 177.182 176.094 -0.082 0.000 1.061 63 V CA -0.261 62.003 62.300 -0.059 0.000 0.872 63 V CB 1.129 32.928 31.823 -0.042 0.000 1.077 63 V HN 0.734 nan 8.190 nan 0.000 0.480 64 V N 2.028 121.893 119.914 -0.083 0.000 2.453 64 V HA 0.087 4.215 4.120 0.013 0.000 0.247 64 V C 0.865 176.868 176.094 -0.151 0.000 1.048 64 V CA 1.690 63.919 62.300 -0.119 0.000 1.049 64 V CB -0.074 31.683 31.823 -0.109 0.000 0.672 64 V HN 0.737 nan 8.190 nan 0.000 0.457 65 T N -0.518 113.955 114.554 -0.134 0.000 2.816 65 T HA 0.659 5.017 4.350 0.013 0.000 0.299 65 T C -1.271 173.365 174.700 -0.107 0.000 1.230 65 T CA 0.055 62.065 62.100 -0.151 0.000 1.007 65 T CB 1.532 70.275 68.868 -0.208 0.000 1.289 65 T HN 1.052 nan 8.240 nan 0.000 0.508 66 C N 2.554 121.778 119.300 -0.125 0.000 3.239 66 C HA 0.866 5.334 4.460 0.013 0.000 0.317 66 C C -0.016 174.898 174.990 -0.127 0.000 1.310 66 C CA -1.297 57.662 59.018 -0.099 0.000 1.371 66 C CB 0.434 28.117 27.740 -0.094 0.000 1.714 66 C HN 1.063 nan 8.230 nan 0.000 0.473 67 N N 0.174 118.839 118.700 -0.057 0.000 2.288 67 N HA 0.112 4.860 4.740 0.013 0.000 0.237 67 N C 0.142 175.616 175.510 -0.060 0.000 1.311 67 N CA -0.076 52.973 53.050 -0.001 0.000 0.909 67 N CB 0.112 38.641 38.487 0.069 0.000 1.167 67 N HN 0.793 nan 8.380 nan 0.000 0.476 68 Y N -1.757 118.549 120.300 0.010 0.000 2.439 68 Y HA -0.061 4.499 4.550 0.016 0.000 0.292 68 Y C 2.324 178.228 175.900 0.008 0.000 1.130 68 Y CA 1.122 59.227 58.100 0.008 0.000 1.254 68 Y CB -0.075 38.392 38.460 0.013 0.000 1.000 68 Y HN 0.728 nan 8.280 nan 0.000 0.554 69 E N 0.555 120.821 120.200 0.110 0.000 2.051 69 E HA -0.214 4.144 4.350 0.013 0.000 0.192 69 E C 2.293 178.906 176.600 0.021 0.000 0.991 69 E CA 1.449 57.886 56.400 0.062 0.000 0.799 69 E CB -0.281 29.452 29.700 0.054 0.000 0.748 69 E HN 0.329 nan 8.360 nan 0.000 0.449 70 A N 0.665 123.482 122.820 -0.005 0.000 1.902 70 A HA -0.162 4.166 4.320 0.013 0.000 0.217 70 A C 2.180 179.733 177.584 -0.050 0.000 1.181 70 A CA 1.610 53.630 52.037 -0.028 0.000 0.623 70 A CB -0.489 18.487 19.000 -0.040 0.000 0.818 70 A HN 0.210 nan 8.150 nan 0.000 0.443 71 R N -0.208 120.237 120.500 -0.092 0.000 2.120 71 R HA -0.102 4.246 4.340 0.013 0.000 0.234 71 R C 2.019 178.297 176.300 -0.037 0.000 1.123 71 R CA 1.550 57.586 56.100 -0.107 0.000 0.975 71 R CB -0.229 29.936 30.300 -0.225 0.000 0.866 71 R HN 0.505 nan 8.270 nan 0.000 0.446 72 K N 0.162 120.563 120.400 0.001 0.000 2.148 72 K HA -0.077 4.251 4.320 0.013 0.000 0.204 72 K C 1.076 177.679 176.600 0.006 0.000 1.050 72 K CA 0.817 57.115 56.287 0.019 0.000 0.942 72 K CB 0.094 32.617 32.500 0.038 0.000 0.724 72 K HN 0.031 nan 8.250 nan 0.000 0.446 73 L N -0.277 120.945 121.223 -0.002 0.000 2.645 73 L HA 0.135 4.483 4.340 0.013 0.000 0.234 73 L C 1.171 178.035 176.870 -0.011 0.000 1.165 73 L CA 0.671 55.509 54.840 -0.003 0.000 0.944 73 L CB 0.319 42.377 42.059 -0.001 0.000 1.149 73 L HN 0.415 nan 8.230 nan 0.000 0.446 74 G N -1.713 107.077 108.800 -0.017 0.000 2.308 74 G HA2 -0.263 3.705 3.960 0.013 0.000 0.221 74 G HA3 -0.263 3.705 3.960 0.013 0.000 0.221 74 G C 0.385 175.265 174.900 -0.034 0.000 1.032 74 G CA -0.089 44.998 45.100 -0.022 0.000 0.623 74 G HN 0.038 nan 8.290 nan 0.000 0.506 75 V N 2.698 122.588 119.914 -0.040 0.000 2.557 75 V HA 0.309 4.437 4.120 0.013 0.000 0.301 75 V C 0.836 176.887 176.094 -0.072 0.000 1.026 75 V CA 0.755 63.025 62.300 -0.050 0.000 1.137 75 V CB 0.938 32.729 31.823 -0.052 0.000 0.917 75 V HN 0.446 nan 8.190 nan 0.000 0.484 76 K N 3.548 123.908 120.400 -0.067 0.000 2.185 76 K HA 0.499 4.827 4.320 0.013 0.000 0.240 76 K C -0.260 176.285 176.600 -0.092 0.000 0.983 76 K CA -1.063 55.175 56.287 -0.081 0.000 0.873 76 K CB 1.681 34.143 32.500 -0.064 0.000 1.118 76 K HN 0.517 nan 8.250 nan 0.000 0.441 77 K N 1.670 122.006 120.400 -0.106 0.000 2.382 77 K HA 0.074 4.401 4.320 0.013 0.000 0.275 77 K C 0.049 176.592 176.600 -0.096 0.000 1.009 77 K CA 0.170 56.388 56.287 -0.114 0.000 0.970 77 K CB 0.138 32.563 32.500 -0.125 0.000 0.934 77 K HN 0.501 nan 8.250 nan 0.000 0.479 78 L N 0.846 122.007 121.223 -0.102 0.000 3.737 78 L HA -0.260 4.088 4.340 0.013 0.000 0.418 78 L C 0.019 176.852 176.870 -0.061 0.000 1.216 78 L CA 0.222 55.008 54.840 -0.091 0.000 0.915 78 L CB -1.768 40.236 42.059 -0.092 0.000 1.834 78 L HN 0.742 nan 8.230 nan 0.000 0.943 79 M N 2.145 121.714 119.600 -0.053 0.000 2.188 79 M HA 0.313 4.801 4.480 0.013 0.000 0.357 79 M C 0.915 177.214 176.300 -0.002 0.000 1.204 79 M CA -0.217 55.068 55.300 -0.024 0.000 1.095 79 M CB 0.922 33.504 32.600 -0.030 0.000 1.604 79 M HN 0.357 nan 8.290 nan 0.000 0.464 80 N N 3.907 122.634 118.700 0.047 0.000 2.374 80 N HA -0.048 4.700 4.740 0.013 0.000 0.241 80 N C 0.428 175.978 175.510 0.067 0.000 1.262 80 N CA 0.032 53.148 53.050 0.110 0.000 0.880 80 N CB 0.923 39.518 38.487 0.180 0.000 1.105 80 N HN 0.644 nan 8.380 nan 0.000 0.438 81 V N 3.519 123.482 119.914 0.081 0.000 2.392 81 V HA -0.236 3.892 4.120 0.013 0.000 0.249 81 V C 2.693 178.810 176.094 0.039 0.000 1.059 81 V CA 1.837 64.166 62.300 0.049 0.000 1.051 81 V CB -0.599 31.259 31.823 0.058 0.000 0.658 81 V HN 0.671 nan 8.190 nan 0.000 0.455 82 R N -0.067 120.461 120.500 0.046 0.000 2.064 82 R HA -0.145 4.202 4.340 0.013 0.000 0.228 82 R C 2.159 178.469 176.300 0.018 0.000 1.144 82 R CA 1.828 57.945 56.100 0.028 0.000 0.932 82 R CB -0.616 29.699 30.300 0.025 0.000 0.833 82 R HN 0.452 nan 8.270 nan 0.000 0.429 83 D N 0.565 120.975 120.400 0.017 0.000 2.172 83 D HA -0.205 4.443 4.640 0.013 0.000 0.196 83 D C 1.683 177.985 176.300 0.003 0.000 0.999 83 D CA 1.761 55.766 54.000 0.008 0.000 0.856 83 D CB -0.247 40.557 40.800 0.007 0.000 0.934 83 D HN 0.345 nan 8.370 nan 0.000 0.453 84 A N -0.069 122.754 122.820 0.005 0.000 1.930 84 A HA -0.084 4.244 4.320 0.013 0.000 0.215 84 A C 2.080 179.664 177.584 -0.000 0.000 1.176 84 A CA 1.292 53.327 52.037 -0.003 0.000 0.632 84 A CB -0.212 18.786 19.000 -0.005 0.000 0.819 84 A HN 0.107 nan 8.150 nan 0.000 0.445 85 K N 0.002 120.405 120.400 0.006 0.000 2.361 85 K HA -0.018 4.310 4.320 0.013 0.000 0.196 85 K C 1.699 178.302 176.600 0.005 0.000 1.039 85 K CA 1.030 57.321 56.287 0.006 0.000 1.001 85 K CB 0.082 32.588 32.500 0.011 0.000 0.795 85 K HN 0.729 nan 8.250 nan 0.000 0.495 86 E N -0.767 119.436 120.200 0.004 0.000 2.474 86 E HA -0.083 4.275 4.350 0.013 0.000 0.194 86 E C 1.510 178.110 176.600 -0.000 0.000 1.041 86 E CA 0.365 56.766 56.400 0.002 0.000 0.874 86 E CB 0.292 29.993 29.700 0.002 0.000 0.914 86 E HN -0.044 nan 8.360 nan 0.000 0.498 87 K N 0.286 120.685 120.400 -0.002 0.000 2.243 87 K HA 0.067 4.395 4.320 0.013 0.000 0.201 87 K C -0.249 176.349 176.600 -0.004 0.000 1.051 87 K CA 0.720 57.005 56.287 -0.005 0.000 0.970 87 K CB 0.536 33.031 32.500 -0.009 0.000 0.755 87 K HN 0.217 nan 8.250 nan 0.000 0.465 88 C N 0.904 120.202 119.300 -0.003 0.000 3.296 88 C HA 0.475 4.943 4.460 0.013 0.000 0.317 88 C C -2.279 172.711 174.990 0.001 0.000 1.040 88 C CA -1.905 57.112 59.018 -0.002 0.000 1.352 88 C CB 0.686 28.423 27.740 -0.005 0.000 1.797 88 C HN 0.248 nan 8.230 nan 0.000 0.552 89 P HA -0.136 nan 4.420 nan 0.000 0.218 89 P C 1.067 178.370 177.300 0.006 0.000 1.148 89 P CA 1.526 64.629 63.100 0.005 0.000 0.822 89 P CB 0.181 31.884 31.700 0.005 0.000 0.784 90 Q N -1.102 118.701 119.800 0.006 0.000 2.403 90 Q HA 0.128 4.476 4.340 0.013 0.000 0.203 90 Q C 0.488 176.492 176.000 0.007 0.000 0.932 90 Q CA -0.085 55.722 55.803 0.007 0.000 0.945 90 Q CB -0.968 27.775 28.738 0.008 0.000 1.045 90 Q HN 0.139 nan 8.270 nan 0.000 0.511 91 L N 1.687 122.913 121.223 0.005 0.000 2.700 91 L HA -0.018 4.330 4.340 0.013 0.000 0.276 91 L C -0.594 176.280 176.870 0.008 0.000 1.200 91 L CA 0.228 55.071 54.840 0.004 0.000 0.951 91 L CB 0.369 42.428 42.059 0.000 0.000 1.226 91 L HN 0.011 nan 8.230 nan 0.000 0.489 92 V N 7.268 127.188 119.914 0.010 0.000 2.555 92 V HA 0.191 4.319 4.120 0.013 0.000 0.286 92 V C 0.491 176.594 176.094 0.014 0.000 1.044 92 V CA -0.268 62.040 62.300 0.013 0.000 1.026 92 V CB 0.909 32.742 31.823 0.016 0.000 0.981 92 V HN 0.602 nan 8.190 nan 0.000 0.480 93 L N 5.947 127.180 121.223 0.016 0.000 2.346 93 L HA 0.779 5.126 4.340 0.013 0.000 0.276 93 L C -0.382 176.503 176.870 0.026 0.000 1.006 93 L CA -0.752 54.100 54.840 0.019 0.000 0.817 93 L CB 2.003 44.073 42.059 0.018 0.000 1.272 93 L HN 0.606 nan 8.230 nan 0.000 0.421 94 V N -0.379 119.555 119.914 0.034 0.000 2.823 94 V HA 0.495 4.623 4.120 0.013 0.000 0.312 94 V C -0.517 175.610 176.094 0.054 0.000 1.072 94 V CA -0.781 61.544 62.300 0.041 0.000 0.937 94 V CB 1.922 33.772 31.823 0.045 0.000 1.013 94 V HN 0.816 nan 8.190 nan 0.000 0.430 95 N N 2.514 121.242 118.700 0.047 0.000 2.442 95 N HA 0.310 5.057 4.740 0.013 0.000 0.265 95 N C 0.569 176.127 175.510 0.080 0.000 1.138 95 N CA 0.694 53.776 53.050 0.053 0.000 0.956 95 N CB 1.685 40.194 38.487 0.036 0.000 1.067 95 N HN 1.171 nan 8.380 nan 0.000 0.474 96 G N 2.867 111.737 108.800 0.118 0.000 4.044 96 G HA2 0.079 4.047 3.960 0.013 0.000 0.297 96 G HA3 0.079 4.047 3.960 0.013 0.000 0.297 96 G C 0.794 175.796 174.900 0.170 0.000 1.101 96 G CA -0.241 44.982 45.100 0.206 0.000 0.884 96 G HN 0.635 nan 8.290 nan 0.000 0.538 97 E N 0.119 120.374 120.200 0.092 0.000 2.152 97 E HA -0.054 4.304 4.350 0.013 0.000 0.192 97 E C 0.360 176.996 176.600 0.060 0.000 0.983 97 E CA 0.314 56.761 56.400 0.078 0.000 0.818 97 E CB 0.281 30.017 29.700 0.061 0.000 0.758 97 E HN 0.280 nan 8.360 nan 0.000 0.467 98 D N 0.328 120.733 120.400 0.009 0.000 2.316 98 D HA 0.040 4.688 4.640 0.013 0.000 0.245 98 D C 0.437 176.657 176.300 -0.133 0.000 1.171 98 D CA 0.013 53.992 54.000 -0.036 0.000 0.856 98 D CB 1.020 41.781 40.800 -0.065 0.000 1.090 98 D HN 0.043 nan 8.370 nan 0.000 0.476 99 L N 3.067 124.267 121.223 -0.038 0.000 2.607 99 L HA 0.006 4.354 4.340 0.013 0.000 0.228 99 L C 2.018 178.835 176.870 -0.087 0.000 1.123 99 L CA 0.002 54.841 54.840 -0.001 0.000 0.890 99 L CB -0.119 42.117 42.059 0.294 0.000 1.103 99 L HN 0.375 nan 8.230 nan 0.000 0.468 100 T N 0.269 114.750 114.554 -0.122 0.000 2.635 100 T HA -0.235 4.122 4.350 0.013 0.000 0.267 100 T C 2.027 176.652 174.700 -0.125 0.000 1.040 100 T CA 1.620 63.677 62.100 -0.071 0.000 1.156 100 T CB -0.147 68.681 68.868 -0.067 0.000 0.863 100 T HN 0.385 nan 8.240 nan 0.000 0.430 101 R N -0.203 120.119 120.500 -0.296 0.000 2.092 101 R HA -0.008 4.340 4.340 0.013 0.000 0.231 101 R C 2.401 178.605 176.300 -0.160 0.000 1.119 101 R CA 1.265 57.212 56.100 -0.254 0.000 0.970 101 R CB -0.475 29.627 30.300 -0.330 0.000 0.864 101 R HN 0.561 nan 8.270 nan 0.000 0.440 102 Y N 0.460 120.711 120.300 -0.081 0.000 2.163 102 Y HA -0.167 4.392 4.550 0.014 0.000 0.288 102 Y C 2.784 178.779 175.900 0.158 0.000 1.136 102 Y CA 0.731 58.823 58.100 -0.013 0.000 1.147 102 Y CB -0.220 38.177 38.460 -0.104 0.000 0.987 102 Y HN 0.005 nan 8.280 nan 0.000 0.509 103 R N 1.075 121.668 120.500 0.155 0.000 2.083 103 R HA -0.212 4.136 4.340 0.013 0.000 0.237 103 R C 1.892 178.193 176.300 0.002 0.000 1.137 103 R CA 2.050 58.028 56.100 -0.204 0.000 0.951 103 R CB -0.236 30.030 30.300 -0.056 0.000 0.851 103 R HN 0.423 nan 8.270 nan 0.000 0.434 104 E N 0.030 120.269 120.200 0.065 0.000 2.070 104 E HA -0.270 4.088 4.350 0.013 0.000 0.197 104 E C 1.914 178.588 176.600 0.123 0.000 1.004 104 E CA 1.954 58.410 56.400 0.094 0.000 0.805 104 E CB -0.164 29.562 29.700 0.044 0.000 0.744 104 E HN 0.234 nan 8.360 nan 0.000 0.451 105 M N 0.337 120.030 119.600 0.154 0.000 2.229 105 M HA -0.119 4.369 4.480 0.013 0.000 0.264 105 M C 2.235 178.660 176.300 0.209 0.000 1.063 105 M CA 1.286 56.711 55.300 0.208 0.000 1.114 105 M CB -0.143 32.627 32.600 0.282 0.000 1.387 105 M HN -0.030 nan 8.290 nan 0.000 0.420 106 S N -0.901 114.910 115.700 0.185 0.000 2.370 106 S HA -0.193 4.285 4.470 0.013 0.000 0.226 106 S C 1.863 176.287 174.600 -0.294 0.000 1.033 106 S CA 1.503 59.612 58.200 -0.151 0.000 1.011 106 S CB -0.475 62.471 63.200 -0.423 0.000 0.852 106 S HN 0.662 nan 8.310 nan 0.000 0.457 107 Y N 1.385 121.637 120.300 -0.080 0.000 2.314 107 Y HA 0.099 4.658 4.550 0.014 0.000 0.293 107 Y C 2.451 178.342 175.900 -0.016 0.000 1.129 107 Y CA 1.177 59.243 58.100 -0.057 0.000 1.201 107 Y CB -0.093 38.333 38.460 -0.057 0.000 0.999 107 Y HN 0.217 nan 8.280 nan 0.000 0.541 108 K N -0.425 120.046 120.400 0.118 0.000 2.103 108 K HA -0.170 4.158 4.320 0.013 0.000 0.207 108 K C 1.975 178.608 176.600 0.056 0.000 1.048 108 K CA 1.573 57.913 56.287 0.087 0.000 0.930 108 K CB -0.459 32.090 32.500 0.083 0.000 0.716 108 K HN 0.124 nan 8.250 nan 0.000 0.444 109 V N 1.148 121.073 119.914 0.018 0.000 2.295 109 V HA -0.254 3.874 4.120 0.013 0.000 0.246 109 V C 2.152 178.230 176.094 -0.026 0.000 1.049 109 V CA 2.155 64.445 62.300 -0.017 0.000 1.024 109 V CB -0.611 31.163 31.823 -0.083 0.000 0.648 109 V HN 0.406 nan 8.190 nan 0.000 0.447 110 T N -0.463 114.054 114.554 -0.062 0.000 2.708 110 T HA -0.216 4.141 4.350 0.013 0.000 0.266 110 T C 1.802 176.528 174.700 0.044 0.000 1.037 110 T CA 1.741 63.821 62.100 -0.033 0.000 1.146 110 T CB -0.267 68.555 68.868 -0.078 0.000 0.865 110 T HN 0.581 nan 8.240 nan 0.000 0.435 111 E N 0.707 120.951 120.200 0.074 0.000 2.077 111 E HA -0.072 4.285 4.350 0.013 0.000 0.193 111 E C 2.232 178.885 176.600 0.088 0.000 0.989 111 E CA 0.735 57.187 56.400 0.086 0.000 0.800 111 E CB -0.298 29.455 29.700 0.089 0.000 0.746 111 E HN 0.384 nan 8.360 nan 0.000 0.452 112 L N 0.962 122.239 121.223 0.091 0.000 2.042 112 L HA -0.209 4.139 4.340 0.013 0.000 0.210 112 L C 2.190 179.192 176.870 0.221 0.000 1.076 112 L CA 1.199 56.117 54.840 0.131 0.000 0.749 112 L CB -0.084 42.050 42.059 0.124 0.000 0.893 112 L HN 0.169 nan 8.230 nan 0.000 0.432 113 L N -0.406 120.913 121.223 0.159 0.000 2.141 113 L HA -0.188 4.160 4.340 0.013 0.000 0.209 113 L C 2.410 179.407 176.870 0.212 0.000 1.094 113 L CA 1.169 56.113 54.840 0.174 0.000 0.763 113 L CB -0.520 41.555 42.059 0.027 0.000 0.908 113 L HN 0.321 nan 8.230 nan 0.000 0.437 114 E N -0.099 120.185 120.200 0.140 0.000 2.268 114 E HA -0.247 4.111 4.350 0.013 0.000 0.195 114 E C 1.932 178.597 176.600 0.109 0.000 0.995 114 E CA 0.685 57.154 56.400 0.114 0.000 0.836 114 E CB 0.039 29.790 29.700 0.085 0.000 0.763 114 E HN 0.459 nan 8.360 nan 0.000 0.491 115 E N 0.006 120.271 120.200 0.109 0.000 2.208 115 E HA -0.152 4.206 4.350 0.013 0.000 0.193 115 E C 1.348 177.927 176.600 -0.035 0.000 0.988 115 E CA 0.577 56.987 56.400 0.016 0.000 0.828 115 E CB 0.081 29.762 29.700 -0.031 0.000 0.763 115 E HN 0.189 nan 8.360 nan 0.000 0.478 116 F N 0.401 120.360 119.950 0.016 0.000 2.098 116 F HA 0.042 4.578 4.527 0.014 0.000 0.294 116 F C 1.349 177.160 175.800 0.018 0.000 1.107 116 F CA 0.848 58.857 58.000 0.016 0.000 1.234 116 F CB 0.289 39.298 39.000 0.015 0.000 1.002 116 F HN -0.155 nan 8.300 nan 0.000 0.472 117 S N -0.795 115.038 115.700 0.222 0.000 2.533 117 S HA 0.330 4.808 4.470 0.013 0.000 0.271 117 S C -2.295 172.365 174.600 0.101 0.000 1.143 117 S CA -1.252 57.026 58.200 0.130 0.000 0.891 117 S CB 1.709 64.984 63.200 0.125 0.000 1.105 117 S HN -0.181 nan 8.310 nan 0.000 0.468 118 P HA 0.112 nan 4.420 nan 0.000 0.236 118 P C 0.018 177.356 177.300 0.064 0.000 1.177 118 P CA 0.355 63.494 63.100 0.065 0.000 0.773 118 P CB -0.012 31.717 31.700 0.048 0.000 0.878 119 V N 1.898 121.850 119.914 0.063 0.000 2.322 119 V HA 0.158 4.286 4.120 0.013 0.000 0.258 119 V C 0.200 176.337 176.094 0.072 0.000 1.074 119 V CA -0.313 62.023 62.300 0.060 0.000 0.909 119 V CB 1.143 32.995 31.823 0.048 0.000 1.090 119 V HN -0.205 nan 8.190 nan 0.000 0.486 120 V N 4.477 124.436 119.914 0.076 0.000 2.487 120 V HA 0.439 4.566 4.120 0.013 0.000 0.298 120 V C -0.107 176.043 176.094 0.094 0.000 1.028 120 V CA -0.683 61.669 62.300 0.086 0.000 0.860 120 V CB 2.054 33.918 31.823 0.068 0.000 0.991 120 V HN 0.880 nan 8.190 nan 0.000 0.427 121 E N 4.494 124.778 120.200 0.139 0.000 2.166 121 E HA 0.523 4.881 4.350 0.013 0.000 0.275 121 E C -0.440 176.264 176.600 0.173 0.000 0.941 121 E CA -0.769 55.724 56.400 0.155 0.000 0.784 121 E CB 1.208 31.011 29.700 0.172 0.000 1.115 121 E HN 0.577 nan 8.360 nan 0.000 0.399 122 R N 3.145 123.707 120.500 0.103 0.000 2.500 122 R HA 0.480 4.828 4.340 0.013 0.000 0.275 122 R C -0.520 175.845 176.300 0.108 0.000 1.051 122 R CA -0.557 55.571 56.100 0.048 0.000 1.088 122 R CB 0.964 31.251 30.300 -0.021 0.000 1.063 122 R HN 0.449 nan 8.270 nan 0.000 0.511 123 L N 2.421 123.687 121.223 0.071 0.000 2.504 123 L HA 0.355 4.703 4.340 0.013 0.000 0.265 123 L C -0.025 176.875 176.870 0.050 0.000 0.975 123 L CA 0.069 54.972 54.840 0.105 0.000 0.864 123 L CB 1.236 43.409 42.059 0.189 0.000 1.212 123 L HN 0.961 nan 8.230 nan 0.000 0.416 124 G N 2.899 111.742 108.800 0.071 0.000 2.641 124 G HA2 -0.337 3.631 3.960 0.013 0.000 0.254 124 G HA3 -0.337 3.631 3.960 0.013 0.000 0.254 124 G C 0.183 175.202 174.900 0.199 0.000 1.315 124 G CA 0.522 45.675 45.100 0.087 0.000 0.907 124 G HN 0.608 nan 8.290 nan 0.000 0.572 125 F N 0.776 120.668 119.950 -0.097 0.000 2.743 125 F HA 0.166 4.700 4.527 0.012 0.000 0.297 125 F C 2.055 177.579 175.800 -0.461 0.000 1.131 125 F CA 0.735 58.644 58.000 -0.153 0.000 1.426 125 F CB 0.426 39.516 39.000 0.150 0.000 1.116 125 F HN 0.532 nan 8.300 nan 0.000 0.583 126 D N -0.917 119.322 120.400 -0.267 0.000 2.594 126 D HA 0.052 4.700 4.640 0.013 0.000 0.256 126 D C -0.295 175.785 176.300 -0.367 0.000 1.393 126 D CA 0.019 53.696 54.000 -0.538 0.000 0.797 126 D CB -0.419 39.910 40.800 -0.785 0.000 1.110 126 D HN 0.183 nan 8.370 nan 0.000 0.495 127 E N 0.355 120.390 120.200 -0.276 0.000 2.183 127 E HA 0.472 4.830 4.350 0.013 0.000 0.271 127 E C -0.603 175.810 176.600 -0.311 0.000 0.919 127 E CA -0.761 55.427 56.400 -0.352 0.000 0.781 127 E CB 1.645 31.219 29.700 -0.210 0.000 1.140 127 E HN 0.063 nan 8.360 nan 0.000 0.402 128 N N 2.257 120.710 118.700 -0.412 0.000 2.235 128 N HA 0.357 5.105 4.740 0.013 0.000 0.293 128 N C -1.365 173.978 175.510 -0.279 0.000 1.083 128 N CA -0.487 52.424 53.050 -0.231 0.000 0.801 128 N CB 1.550 39.938 38.487 -0.166 0.000 1.559 128 N HN 0.231 nan 8.380 nan 0.000 0.472 129 F N 0.683 120.648 119.950 0.025 0.000 2.422 129 F HA 0.507 5.043 4.527 0.014 0.000 0.333 129 F C 0.412 176.221 175.800 0.016 0.000 1.095 129 F CA -0.751 57.280 58.000 0.051 0.000 1.038 129 F CB 1.469 40.512 39.000 0.071 0.000 1.156 129 F HN -0.029 nan 8.300 nan 0.000 0.483 130 V N 1.693 121.722 119.914 0.192 0.000 2.588 130 V HA 0.232 4.359 4.120 0.013 0.000 0.304 130 V C -0.823 175.336 176.094 0.108 0.000 1.042 130 V CA -0.954 61.415 62.300 0.116 0.000 0.877 130 V CB 1.863 33.717 31.823 0.053 0.000 0.996 130 V HN 0.622 nan 8.190 nan 0.000 0.425 131 D N 4.081 124.532 120.400 0.086 0.000 2.352 131 D HA 0.250 4.898 4.640 0.013 0.000 0.245 131 D C 0.594 176.930 176.300 0.060 0.000 1.224 131 D CA -0.023 54.016 54.000 0.064 0.000 0.879 131 D CB 1.271 42.098 40.800 0.045 0.000 1.057 131 D HN 0.526 nan 8.370 nan 0.000 0.491 132 L N 3.096 124.353 121.223 0.056 0.000 2.611 132 L HA 0.036 4.384 4.340 0.013 0.000 0.229 132 L C 2.027 178.927 176.870 0.049 0.000 1.137 132 L CA -0.082 54.791 54.840 0.055 0.000 0.901 132 L CB -0.121 41.966 42.059 0.047 0.000 1.098 132 L HN 0.296 nan 8.230 nan 0.000 0.456 133 T N -0.235 114.344 114.554 0.043 0.000 2.684 133 T HA -0.205 4.153 4.350 0.013 0.000 0.267 133 T C 1.709 176.431 174.700 0.036 0.000 1.036 133 T CA 1.565 63.687 62.100 0.036 0.000 1.148 133 T CB -0.035 68.851 68.868 0.030 0.000 0.863 133 T HN 0.425 nan 8.240 nan 0.000 0.436 134 E N 0.394 120.616 120.200 0.037 0.000 2.106 134 E HA -0.036 4.322 4.350 0.013 0.000 0.192 134 E C 2.191 178.814 176.600 0.039 0.000 0.984 134 E CA 0.789 57.210 56.400 0.034 0.000 0.806 134 E CB -0.201 29.519 29.700 0.033 0.000 0.750 134 E HN 0.422 nan 8.360 nan 0.000 0.458 135 M N 0.473 120.103 119.600 0.049 0.000 2.117 135 M HA -0.167 4.321 4.480 0.013 0.000 0.262 135 M C 2.224 178.554 176.300 0.051 0.000 1.065 135 M CA 1.184 56.519 55.300 0.057 0.000 1.114 135 M CB 0.112 32.761 32.600 0.081 0.000 1.361 135 M HN -0.010 nan 8.290 nan 0.000 0.408 136 V N 0.446 120.388 119.914 0.047 0.000 2.295 136 V HA -0.267 3.860 4.120 0.013 0.000 0.246 136 V C 2.397 178.512 176.094 0.035 0.000 1.049 136 V CA 1.858 64.183 62.300 0.042 0.000 1.024 136 V CB -0.795 31.052 31.823 0.039 0.000 0.648 136 V HN 0.475 nan 8.190 nan 0.000 0.447 137 E N 0.101 120.321 120.200 0.032 0.000 2.058 137 E HA -0.262 4.096 4.350 0.013 0.000 0.194 137 E C 2.297 178.912 176.600 0.025 0.000 0.997 137 E CA 1.575 57.991 56.400 0.027 0.000 0.801 137 E CB -0.237 29.478 29.700 0.024 0.000 0.746 137 E HN 0.571 nan 8.360 nan 0.000 0.450 138 K N 0.734 121.150 120.400 0.027 0.000 2.057 138 K HA -0.153 4.175 4.320 0.013 0.000 0.207 138 K C 2.176 178.791 176.600 0.024 0.000 1.049 138 K CA 1.201 57.503 56.287 0.024 0.000 0.931 138 K CB 0.005 32.520 32.500 0.025 0.000 0.714 138 K HN -0.032 nan 8.250 nan 0.000 0.440 139 R N 0.450 120.968 120.500 0.029 0.000 2.096 139 R HA -0.076 4.272 4.340 0.013 0.000 0.235 139 R C 2.464 178.778 176.300 0.024 0.000 1.127 139 R CA 1.269 57.386 56.100 0.028 0.000 0.968 139 R CB -0.317 30.004 30.300 0.035 0.000 0.861 139 R HN 0.240 nan 8.270 nan 0.000 0.440 140 L N 0.701 121.939 121.223 0.024 0.000 2.017 140 L HA -0.235 4.113 4.340 0.013 0.000 0.208 140 L C 2.413 179.294 176.870 0.018 0.000 1.073 140 L CA 1.531 56.384 54.840 0.021 0.000 0.745 140 L CB -0.470 41.603 42.059 0.023 0.000 0.894 140 L HN 0.253 nan 8.230 nan 0.000 0.432 141 Q N -0.612 119.198 119.800 0.017 0.000 2.297 141 Q HA -0.224 4.124 4.340 0.013 0.000 0.208 141 Q C 1.989 177.997 176.000 0.012 0.000 0.981 141 Q CA 1.041 56.852 55.803 0.014 0.000 0.876 141 Q CB 0.034 28.779 28.738 0.013 0.000 0.921 141 Q HN 0.466 nan 8.270 nan 0.000 0.446 142 Q N -0.395 119.413 119.800 0.014 0.000 2.424 142 Q HA 0.117 4.465 4.340 0.013 0.000 0.204 142 Q C 0.271 176.278 176.000 0.012 0.000 0.933 142 Q CA 0.398 56.209 55.803 0.012 0.000 0.929 142 Q CB 0.413 29.159 28.738 0.013 0.000 1.037 142 Q HN 0.374 nan 8.270 nan 0.000 0.511 143 L N 1.799 123.030 121.223 0.013 0.000 2.357 143 L HA 0.209 4.557 4.340 0.013 0.000 0.273 143 L C 0.438 177.314 176.870 0.010 0.000 1.080 143 L CA -0.677 54.169 54.840 0.011 0.000 0.803 143 L CB 0.788 42.855 42.059 0.013 0.000 1.174 143 L HN 0.015 nan 8.230 nan 0.000 0.443 144 Q N 0.231 120.036 119.800 0.008 0.000 2.249 144 Q HA 0.260 4.608 4.340 0.013 0.000 0.226 144 Q C 0.028 176.032 176.000 0.007 0.000 0.983 144 Q CA -0.741 55.066 55.803 0.007 0.000 0.930 144 Q CB 0.418 29.160 28.738 0.006 0.000 1.193 144 Q HN 0.532 nan 8.270 nan 0.000 0.508 145 S N -0.165 115.538 115.700 0.006 0.000 3.305 145 S HA 0.125 4.603 4.470 0.013 0.000 0.248 145 S C 0.114 174.717 174.600 0.005 0.000 1.288 145 S CA 0.374 58.577 58.200 0.006 0.000 1.249 145 S CB -1.253 61.950 63.200 0.005 0.000 1.116 145 S HN 0.744 nan 8.310 nan 0.000 0.465 146 D N 1.828 122.231 120.400 0.006 0.000 2.829 146 D HA 0.036 4.684 4.640 0.013 0.000 0.250 146 D C 1.353 177.656 176.300 0.006 0.000 1.304 146 D CA 0.159 54.163 54.000 0.005 0.000 1.197 146 D CB -0.436 40.367 40.800 0.004 0.000 1.501 146 D HN 0.553 nan 8.370 nan 0.000 0.424 147 E N 0.381 120.585 120.200 0.007 0.000 2.478 147 E HA 0.082 4.440 4.350 0.013 0.000 0.198 147 E C 1.911 178.516 176.600 0.010 0.000 1.046 147 E CA 0.348 56.753 56.400 0.008 0.000 0.870 147 E CB 0.181 29.886 29.700 0.008 0.000 0.818 147 E HN 0.413 nan 8.360 nan 0.000 0.527 148 L N 2.076 123.306 121.223 0.010 0.000 2.131 148 L HA -0.143 4.205 4.340 0.013 0.000 0.210 148 L C 2.345 179.223 176.870 0.014 0.000 1.092 148 L CA 1.889 56.737 54.840 0.013 0.000 0.759 148 L CB -0.254 41.812 42.059 0.012 0.000 0.903 148 L HN 0.241 nan 8.230 nan 0.000 0.435 149 S N -1.622 114.084 115.700 0.011 0.000 2.558 149 S HA 0.152 4.630 4.470 0.013 0.000 0.217 149 S C 1.749 176.355 174.600 0.010 0.000 0.975 149 S CA 0.287 58.494 58.200 0.011 0.000 0.912 149 S CB -0.165 63.039 63.200 0.008 0.000 0.776 149 S HN 0.347 nan 8.310 nan 0.000 0.526 150 A N 1.018 123.843 122.820 0.009 0.000 2.218 150 A HA 0.482 4.810 4.320 0.013 0.000 0.209 150 A C 0.739 178.328 177.584 0.008 0.000 1.168 150 A CA -0.131 51.910 52.037 0.007 0.000 0.804 150 A CB -0.330 18.673 19.000 0.005 0.000 0.834 150 A HN 0.394 nan 8.150 nan 0.000 0.482 151 V N 2.397 122.318 119.914 0.012 0.000 2.617 151 V HA 0.262 4.390 4.120 0.013 0.000 0.304 151 V C 0.823 176.923 176.094 0.010 0.000 1.040 151 V CA 0.957 63.265 62.300 0.014 0.000 1.149 151 V CB 0.186 32.022 31.823 0.021 0.000 0.914 151 V HN 0.635 nan 8.190 nan 0.000 0.487 152 T N 2.020 116.576 114.554 0.004 0.000 2.916 152 T HA 0.644 5.002 4.350 0.013 0.000 0.292 152 T C -0.466 174.228 174.700 -0.011 0.000 1.064 152 T CA -0.758 61.339 62.100 -0.005 0.000 1.011 152 T CB 1.782 70.642 68.868 -0.013 0.000 1.152 152 T HN 0.450 nan 8.240 nan 0.000 0.510 153 V N 1.095 120.996 119.914 -0.022 0.000 2.834 153 V HA 0.612 4.740 4.120 0.013 0.000 0.301 153 V C 0.188 176.253 176.094 -0.048 0.000 1.066 153 V CA -0.152 62.129 62.300 -0.032 0.000 1.052 153 V CB 1.554 33.353 31.823 -0.040 0.000 1.021 153 V HN 1.138 nan 8.190 nan 0.000 0.480 154 S N 4.273 119.943 115.700 -0.051 0.000 2.456 154 S HA 0.737 5.215 4.470 0.013 0.000 0.316 154 S C 0.043 174.582 174.600 -0.102 0.000 1.089 154 S CA 0.482 58.639 58.200 -0.071 0.000 1.101 154 S CB 0.161 63.330 63.200 -0.051 0.000 0.995 154 S HN 2.281 nan 8.310 nan 0.000 0.468 155 G N 4.169 112.866 108.800 -0.172 0.000 2.632 155 G HA2 -0.149 3.818 3.960 0.013 0.000 0.224 155 G HA3 -0.149 3.818 3.960 0.013 0.000 0.224 155 G C -0.745 173.967 174.900 -0.314 0.000 1.341 155 G CA -0.626 44.303 45.100 -0.285 0.000 0.880 155 G HN 0.896 nan 8.290 nan 0.000 0.566 156 H N -0.847 118.115 119.070 -0.180 0.000 2.629 156 H HA 0.432 4.983 4.556 -0.007 0.000 0.357 156 H C 0.181 175.471 175.328 -0.063 0.000 1.121 156 H CA 0.403 56.318 56.048 -0.222 0.000 1.406 156 H CB 1.240 30.706 29.762 -0.492 0.000 1.456 156 H HN 0.401 nan 8.280 nan 0.000 0.579 157 V N 3.846 123.808 119.914 0.080 0.000 2.370 157 V HA -0.010 4.117 4.120 0.013 0.000 0.283 157 V C -0.082 176.090 176.094 0.129 0.000 1.023 157 V CA -0.779 61.567 62.300 0.078 0.000 0.857 157 V CB 0.644 32.469 31.823 0.003 0.000 0.985 157 V HN 0.626 nan 8.190 nan 0.000 0.443 158 Y N 5.982 126.332 120.300 0.085 0.000 2.810 158 Y HA -0.043 4.518 4.550 0.018 0.000 0.332 158 Y C 1.347 177.247 175.900 -0.001 0.000 1.243 158 Y CA 1.478 59.628 58.100 0.085 0.000 1.537 158 Y CB 0.077 38.569 38.460 0.052 0.000 1.265 158 Y HN 0.928 nan 8.280 nan 0.000 0.572 159 N N 2.993 121.148 118.700 -0.909 0.000 2.741 159 N HA -0.350 4.398 4.740 0.013 0.000 0.251 159 N C 0.027 175.339 175.510 -0.330 0.000 1.112 159 N CA 1.434 54.008 53.050 -0.794 0.000 0.750 159 N CB -1.698 36.220 38.487 -0.948 0.000 1.119 159 N HN 0.865 nan 8.380 nan 0.000 0.561 160 N N -0.570 118.027 118.700 -0.172 0.000 2.721 160 N HA -0.294 4.454 4.740 0.013 0.000 0.249 160 N C -0.514 174.953 175.510 -0.071 0.000 1.072 160 N CA 1.464 54.467 53.050 -0.079 0.000 0.710 160 N CB -0.786 37.664 38.487 -0.061 0.000 0.993 160 N HN 0.775 nan 8.380 nan 0.000 0.547 161 Q N 0.165 119.921 119.800 -0.074 0.000 2.332 161 Q HA 0.244 4.592 4.340 0.013 0.000 0.263 161 Q C -0.525 175.462 176.000 -0.022 0.000 0.979 161 Q CA -0.137 55.639 55.803 -0.045 0.000 0.885 161 Q CB 0.538 29.255 28.738 -0.034 0.000 1.218 161 Q HN 0.423 nan 8.270 nan 0.000 0.405 162 S N 3.505 119.210 115.700 0.009 0.000 2.562 162 S HA 0.187 4.665 4.470 0.013 0.000 0.281 162 S C 0.150 174.792 174.600 0.069 0.000 1.333 162 S CA -0.270 57.950 58.200 0.033 0.000 1.052 162 S CB 0.308 63.535 63.200 0.045 0.000 0.884 162 S HN 0.492 nan 8.310 nan 0.000 0.506 163 I N 3.035 123.649 120.570 0.073 0.000 2.440 163 I HA 0.236 4.414 4.170 0.013 0.000 0.294 163 I C 0.369 176.627 176.117 0.235 0.000 0.995 163 I CA -0.411 60.982 61.300 0.154 0.000 1.306 163 I CB 0.829 38.871 38.000 0.072 0.000 1.407 163 I HN 0.462 nan 8.210 nan 0.000 0.501 164 N N 6.343 125.296 118.700 0.422 0.000 2.518 164 N HA 0.276 5.024 4.740 0.013 0.000 0.254 164 N C 0.295 175.844 175.510 0.066 0.000 0.979 164 N CA -0.316 52.796 53.050 0.104 0.000 0.930 164 N CB 1.336 39.771 38.487 -0.087 0.000 1.152 164 N HN 0.596 nan 8.380 nan 0.000 0.505 165 L N 2.920 124.175 121.223 0.054 0.000 2.456 165 L HA 0.007 4.355 4.340 0.013 0.000 0.224 165 L C 1.519 178.396 176.870 0.012 0.000 1.148 165 L CA 0.772 55.637 54.840 0.042 0.000 0.825 165 L CB 0.048 42.126 42.059 0.032 0.000 0.937 165 L HN 0.535 nan 8.230 nan 0.000 0.450 166 L N -1.220 119.993 121.223 -0.016 0.000 2.592 166 L HA 0.088 4.436 4.340 0.013 0.000 0.227 166 L C 0.496 177.332 176.870 -0.056 0.000 1.127 166 L CA -0.067 54.756 54.840 -0.028 0.000 0.884 166 L CB -0.115 41.927 42.059 -0.027 0.000 1.065 166 L HN 0.099 nan 8.230 nan 0.000 0.457 167 D N 0.557 120.896 120.400 -0.102 0.000 2.347 167 D HA 0.022 4.670 4.640 0.013 0.000 0.235 167 D C 0.962 177.230 176.300 -0.053 0.000 1.149 167 D CA 0.061 53.964 54.000 -0.162 0.000 0.850 167 D CB 2.270 42.776 40.800 -0.491 0.000 1.061 167 D HN -0.166 nan 8.370 nan 0.000 0.487 168 V N 5.458 125.358 119.914 -0.023 0.000 2.469 168 V HA -0.228 3.899 4.120 0.013 0.000 0.251 168 V C 2.171 178.293 176.094 0.047 0.000 1.064 168 V CA 1.618 63.927 62.300 0.015 0.000 1.066 168 V CB -0.258 31.571 31.823 0.010 0.000 0.667 168 V HN 0.617 nan 8.190 nan 0.000 0.461 169 L N -0.890 120.366 121.223 0.055 0.000 2.046 169 L HA -0.155 4.193 4.340 0.013 0.000 0.208 169 L C 2.589 179.573 176.870 0.191 0.000 1.077 169 L CA 1.753 56.658 54.840 0.108 0.000 0.747 169 L CB -0.936 41.193 42.059 0.117 0.000 0.896 169 L HN 0.381 nan 8.230 nan 0.000 0.432 170 H N -0.240 118.843 119.070 0.022 0.000 2.353 170 H HA -0.105 4.460 4.556 0.015 0.000 0.300 170 H C 2.262 177.602 175.328 0.020 0.000 1.090 170 H CA 1.193 57.255 56.048 0.023 0.000 1.327 170 H CB -0.108 29.666 29.762 0.021 0.000 1.383 170 H HN 0.095 nan 8.280 nan 0.000 0.508 171 I N 0.639 121.299 120.570 0.150 0.000 2.226 171 I HA -0.241 3.937 4.170 0.013 0.000 0.245 171 I C 2.243 178.398 176.117 0.063 0.000 1.100 171 I CA 1.241 62.592 61.300 0.085 0.000 1.374 171 I CB -0.732 37.302 38.000 0.057 0.000 1.057 171 I HN 0.225 nan 8.210 nan 0.000 0.413 172 R N 0.305 120.843 120.500 0.064 0.000 2.096 172 R HA -0.113 4.235 4.340 0.013 0.000 0.235 172 R C 2.349 178.676 176.300 0.045 0.000 1.127 172 R CA 1.072 57.202 56.100 0.050 0.000 0.968 172 R CB -0.307 30.022 30.300 0.048 0.000 0.861 172 R HN 0.304 nan 8.270 nan 0.000 0.440 173 L N 0.320 121.573 121.223 0.050 0.000 2.156 173 L HA -0.124 4.224 4.340 0.013 0.000 0.208 173 L C 2.179 179.062 176.870 0.022 0.000 1.095 173 L CA 0.912 55.772 54.840 0.033 0.000 0.770 173 L CB -0.243 41.830 42.059 0.023 0.000 0.914 173 L HN 0.208 nan 8.230 nan 0.000 0.439 174 L N -1.260 119.978 121.223 0.024 0.000 2.109 174 L HA -0.154 4.194 4.340 0.013 0.000 0.207 174 L C 2.496 179.376 176.870 0.016 0.000 1.086 174 L CA 0.712 55.561 54.840 0.014 0.000 0.760 174 L CB -0.472 41.598 42.059 0.018 0.000 0.910 174 L HN 0.078 nan 8.230 nan 0.000 0.437 175 V N 0.346 120.275 119.914 0.025 0.000 2.358 175 V HA -0.190 3.938 4.120 0.013 0.000 0.246 175 V C 2.699 178.808 176.094 0.024 0.000 1.047 175 V CA 1.938 64.254 62.300 0.026 0.000 1.035 175 V CB -1.262 30.580 31.823 0.032 0.000 0.658 175 V HN 0.558 nan 8.190 nan 0.000 0.452 176 G N 0.447 109.262 108.800 0.025 0.000 2.513 176 G HA2 -0.372 3.596 3.960 0.013 0.000 0.219 176 G HA3 -0.372 3.596 3.960 0.013 0.000 0.219 176 G C 1.900 176.803 174.900 0.005 0.000 1.160 176 G CA 1.752 46.863 45.100 0.019 0.000 0.767 176 G HN 0.658 nan 8.290 nan 0.000 0.571 177 S N -0.002 115.699 115.700 0.003 0.000 2.382 177 S HA -0.142 4.336 4.470 0.013 0.000 0.228 177 S C 2.237 176.827 174.600 -0.017 0.000 1.027 177 S CA 1.714 59.909 58.200 -0.009 0.000 0.991 177 S CB -0.398 62.796 63.200 -0.010 0.000 0.823 177 S HN 0.563 nan 8.310 nan 0.000 0.469 178 Q N 0.703 120.500 119.800 -0.005 0.000 2.046 178 Q HA 0.054 4.402 4.340 0.013 0.000 0.200 178 Q C 2.284 178.287 176.000 0.005 0.000 0.975 178 Q CA 1.762 57.565 55.803 0.001 0.000 0.836 178 Q CB -0.441 28.305 28.738 0.014 0.000 0.896 178 Q HN 0.624 nan 8.270 nan 0.000 0.428 179 I N 0.672 121.248 120.570 0.010 0.000 2.163 179 I HA -0.317 3.861 4.170 0.013 0.000 0.243 179 I C 2.439 178.492 176.117 -0.107 0.000 1.085 179 I CA 1.032 62.333 61.300 0.001 0.000 1.347 179 I CB -0.468 37.547 38.000 0.024 0.000 1.044 179 I HN 0.183 nan 8.210 nan 0.000 0.408 180 A N 0.803 123.564 122.820 -0.099 0.000 1.908 180 A HA -0.231 4.097 4.320 0.013 0.000 0.218 180 A C 2.558 180.069 177.584 -0.122 0.000 1.181 180 A CA 2.096 54.053 52.037 -0.133 0.000 0.627 180 A CB -0.934 18.019 19.000 -0.078 0.000 0.818 180 A HN 0.454 nan 8.150 nan 0.000 0.445 181 A N -0.228 122.549 122.820 -0.072 0.000 1.902 181 A HA -0.199 4.129 4.320 0.013 0.000 0.217 181 A C 1.901 179.465 177.584 -0.032 0.000 1.181 181 A CA 1.740 53.747 52.037 -0.051 0.000 0.623 181 A CB -0.587 18.390 19.000 -0.037 0.000 0.818 181 A HN 0.662 nan 8.150 nan 0.000 0.443 182 E N -0.610 119.584 120.200 -0.010 0.000 2.085 182 E HA -0.211 4.147 4.350 0.013 0.000 0.194 182 E C 2.096 178.701 176.600 0.008 0.000 0.994 182 E CA 1.579 58.023 56.400 0.073 0.000 0.801 182 E CB -0.314 29.510 29.700 0.208 0.000 0.743 182 E HN 0.679 nan 8.360 nan 0.000 0.453 183 M N 0.231 119.630 119.600 -0.334 0.000 2.086 183 M HA -0.171 4.317 4.480 0.013 0.000 0.261 183 M C 2.317 178.525 176.300 -0.153 0.000 1.067 183 M CA 1.556 56.550 55.300 -0.509 0.000 1.116 183 M CB -0.218 31.990 32.600 -0.654 0.000 1.348 183 M HN -0.003 nan 8.290 nan 0.000 0.407 184 R N -0.247 120.190 120.500 -0.105 0.000 2.092 184 R HA -0.096 4.252 4.340 0.013 0.000 0.231 184 R C 2.141 178.466 176.300 0.042 0.000 1.119 184 R CA 0.853 56.932 56.100 -0.034 0.000 0.970 184 R CB -0.327 29.946 30.300 -0.046 0.000 0.864 184 R HN 0.373 nan 8.270 nan 0.000 0.440 185 E N 0.858 121.088 120.200 0.050 0.000 2.051 185 E HA -0.130 4.228 4.350 0.013 0.000 0.192 185 E C 1.979 178.667 176.600 0.147 0.000 0.991 185 E CA 1.376 57.839 56.400 0.104 0.000 0.799 185 E CB -0.118 29.633 29.700 0.086 0.000 0.748 185 E HN 0.293 nan 8.360 nan 0.000 0.449 186 A N 0.790 123.700 122.820 0.150 0.000 1.902 186 A HA -0.166 4.161 4.320 0.013 0.000 0.217 186 A C 2.324 179.985 177.584 0.128 0.000 1.181 186 A CA 1.665 53.801 52.037 0.167 0.000 0.623 186 A CB -0.539 18.636 19.000 0.292 0.000 0.818 186 A HN 0.202 nan 8.150 nan 0.000 0.443 187 M N -2.317 117.351 119.600 0.114 0.000 2.106 187 M HA -0.189 4.299 4.480 0.013 0.000 0.259 187 M C 2.234 178.600 176.300 0.111 0.000 1.068 187 M CA 2.107 57.464 55.300 0.095 0.000 1.100 187 M CB -0.402 32.240 32.600 0.069 0.000 1.351 187 M HN 0.644 nan 8.290 nan 0.000 0.404 188 Y N 0.441 120.760 120.300 0.032 0.000 2.220 188 Y HA -0.192 4.369 4.550 0.019 0.000 0.291 188 Y C 2.127 178.047 175.900 0.034 0.000 1.129 188 Y CA 1.997 60.115 58.100 0.030 0.000 1.161 188 Y CB -0.441 38.030 38.460 0.018 0.000 0.997 188 Y HN 0.299 nan 8.280 nan 0.000 0.522 189 N N -0.454 118.261 118.700 0.025 0.000 2.188 189 N HA -0.167 4.581 4.740 0.013 0.000 0.184 189 N C 1.576 177.042 175.510 -0.074 0.000 1.018 189 N CA 1.831 54.858 53.050 -0.037 0.000 0.858 189 N CB -0.072 38.450 38.487 0.059 0.000 0.989 189 N HN 0.516 nan 8.380 nan 0.000 0.426 190 Q N -1.117 118.666 119.800 -0.028 0.000 2.373 190 Q HA 0.227 4.575 4.340 0.013 0.000 0.210 190 Q C 1.076 177.059 176.000 -0.028 0.000 0.913 190 Q CA 0.505 56.299 55.803 -0.015 0.000 0.911 190 Q CB 0.761 29.514 28.738 0.025 0.000 1.040 190 Q HN 0.389 nan 8.270 nan 0.000 0.521 191 L N -1.766 119.435 121.223 -0.036 0.000 2.920 191 L HA 0.359 4.707 4.340 0.013 0.000 0.257 191 L C 0.872 177.711 176.870 -0.052 0.000 1.150 191 L CA 0.266 55.098 54.840 -0.015 0.000 0.959 191 L CB 0.930 43.013 42.059 0.041 0.000 1.321 191 L HN 0.299 nan 8.230 nan 0.000 0.555 192 G N 1.460 110.154 108.800 -0.177 0.000 2.148 192 G HA2 -0.272 3.696 3.960 0.013 0.000 0.254 192 G HA3 -0.272 3.696 3.960 0.013 0.000 0.254 192 G C -0.008 174.871 174.900 -0.034 0.000 0.981 192 G CA 0.131 45.062 45.100 -0.281 0.000 0.670 192 G HN 0.211 nan 8.290 nan 0.000 0.528 193 L N 1.280 122.557 121.223 0.090 0.000 2.317 193 L HA 0.694 5.042 4.340 0.013 0.000 0.281 193 L C 0.951 177.984 176.870 0.271 0.000 1.024 193 L CA -0.388 54.572 54.840 0.200 0.000 0.810 193 L CB 1.975 44.141 42.059 0.179 0.000 1.240 193 L HN 0.318 nan 8.230 nan 0.000 0.427 194 T N -0.663 114.025 114.554 0.223 0.000 2.943 194 T HA 0.902 5.260 4.350 0.013 0.000 0.284 194 T C -0.029 174.712 174.700 0.068 0.000 1.015 194 T CA -0.546 61.627 62.100 0.122 0.000 1.042 194 T CB 2.151 71.047 68.868 0.047 0.000 1.055 194 T HN 0.815 nan 8.240 nan 0.000 0.500 195 G N -0.722 108.085 108.800 0.011 0.000 2.550 195 G HA2 0.516 4.484 3.960 0.013 0.000 0.293 195 G HA3 0.516 4.484 3.960 0.013 0.000 0.293 195 G C -1.353 173.523 174.900 -0.040 0.000 1.402 195 G CA -0.737 44.354 45.100 -0.015 0.000 0.784 195 G HN 0.995 nan 8.290 nan 0.000 0.482 196 C N -0.254 119.017 119.300 -0.049 0.000 2.399 196 C HA 0.974 5.442 4.460 0.013 0.000 0.348 196 C C 0.791 175.742 174.990 -0.064 0.000 1.183 196 C CA 0.321 59.320 59.018 -0.031 0.000 2.023 196 C CB 0.819 28.558 27.740 -0.002 0.000 2.361 196 C HN 1.159 nan 8.230 nan 0.000 0.521 197 A N 0.855 123.657 122.820 -0.030 0.000 2.469 197 A HA 0.933 5.261 4.320 0.013 0.000 0.299 197 A C -0.488 177.113 177.584 0.028 0.000 1.098 197 A CA -0.280 51.733 52.037 -0.040 0.000 0.737 197 A CB 1.346 20.309 19.000 -0.061 0.000 1.312 197 A HN 1.264 nan 8.150 nan 0.000 0.414 198 G N -0.301 108.528 108.800 0.048 0.000 2.643 198 G HA2 0.575 4.543 3.960 0.013 0.000 0.305 198 G HA3 0.575 4.543 3.960 0.013 0.000 0.305 198 G C -1.502 173.439 174.900 0.068 0.000 1.387 198 G CA -0.378 44.769 45.100 0.077 0.000 0.982 198 G HN 0.907 nan 8.290 nan 0.000 0.501 199 V N 1.046 120.993 119.914 0.056 0.000 2.495 199 V HA 0.902 5.029 4.120 0.013 0.000 0.298 199 V C 0.337 176.457 176.094 0.044 0.000 1.031 199 V CA 0.011 62.340 62.300 0.048 0.000 0.871 199 V CB 0.887 32.728 31.823 0.031 0.000 0.988 199 V HN 1.336 nan 8.190 nan 0.000 0.432 200 A N 3.155 126.003 122.820 0.046 0.000 2.536 200 A HA 0.688 5.016 4.320 0.013 0.000 0.293 200 A C 0.497 178.103 177.584 0.036 0.000 1.119 200 A CA 0.232 52.289 52.037 0.033 0.000 0.654 200 A CB 1.090 20.100 19.000 0.017 0.000 1.291 200 A HN 1.071 nan 8.150 nan 0.000 0.439 201 S N -0.196 115.521 115.700 0.028 0.000 2.593 201 S HA 0.149 4.627 4.470 0.013 0.000 0.217 201 S C 0.400 175.011 174.600 0.018 0.000 0.966 201 S CA 0.588 58.804 58.200 0.027 0.000 0.914 201 S CB -0.841 62.376 63.200 0.028 0.000 0.776 201 S HN 1.098 nan 8.310 nan 0.000 0.523 202 N N -0.458 118.251 118.700 0.014 0.000 2.934 202 N HA 0.289 5.037 4.740 0.013 0.000 0.253 202 N C -0.311 175.198 175.510 -0.001 0.000 1.466 202 N CA -0.964 52.083 53.050 -0.006 0.000 0.858 202 N CB 0.937 39.412 38.487 -0.021 0.000 1.459 202 N HN -0.194 nan 8.380 nan 0.000 0.532 203 K N 0.052 120.412 120.400 -0.067 0.000 2.057 203 K HA 0.019 4.347 4.320 0.013 0.000 0.206 203 K C 1.857 178.456 176.600 -0.002 0.000 1.050 203 K CA 0.695 56.922 56.287 -0.101 0.000 0.935 203 K CB -0.256 31.926 32.500 -0.531 0.000 0.715 203 K HN 0.423 nan 8.250 nan 0.000 0.439 204 L N 1.128 122.317 121.223 -0.057 0.000 1.990 204 L HA -0.248 4.099 4.340 0.013 0.000 0.213 204 L C 2.069 178.917 176.870 -0.038 0.000 1.072 204 L CA 1.444 56.258 54.840 -0.044 0.000 0.755 204 L CB -0.203 41.826 42.059 -0.050 0.000 0.889 204 L HN 0.163 nan 8.230 nan 0.000 0.432 205 L N 0.002 121.205 121.223 -0.033 0.000 2.056 205 L HA -0.102 4.246 4.340 0.013 0.000 0.207 205 L C 2.943 179.793 176.870 -0.033 0.000 1.078 205 L CA 1.893 56.703 54.840 -0.049 0.000 0.749 205 L CB -1.976 40.060 42.059 -0.037 0.000 0.901 205 L HN 0.309 nan 8.230 nan 0.000 0.433 206 A N -0.290 122.545 122.820 0.026 0.000 1.908 206 A HA -0.285 4.042 4.320 0.013 0.000 0.218 206 A C 2.478 180.070 177.584 0.014 0.000 1.181 206 A CA 2.191 54.272 52.037 0.072 0.000 0.627 206 A CB -0.469 18.643 19.000 0.186 0.000 0.818 206 A HN 0.413 nan 8.150 nan 0.000 0.445 207 K N -0.438 119.902 120.400 -0.099 0.000 2.103 207 K HA 0.055 4.383 4.320 0.013 0.000 0.204 207 K C 1.828 178.312 176.600 -0.194 0.000 1.052 207 K CA 0.942 56.954 56.287 -0.458 0.000 0.945 207 K CB -0.272 31.918 32.500 -0.515 0.000 0.722 207 K HN 0.457 nan 8.250 nan 0.000 0.443 208 L N 0.341 121.492 121.223 -0.120 0.000 2.093 208 L HA -0.125 4.223 4.340 0.013 0.000 0.208 208 L C 2.351 179.165 176.870 -0.094 0.000 1.085 208 L CA 0.681 55.458 54.840 -0.104 0.000 0.755 208 L CB -0.298 41.689 42.059 -0.121 0.000 0.904 208 L HN 0.085 nan 8.230 nan 0.000 0.435 209 V N -0.439 119.422 119.914 -0.089 0.000 2.871 209 V HA -0.163 3.964 4.120 0.013 0.000 0.256 209 V C 2.551 178.667 176.094 0.037 0.000 1.082 209 V CA 1.582 63.841 62.300 -0.069 0.000 1.105 209 V CB 0.081 31.856 31.823 -0.081 0.000 0.713 209 V HN 0.636 nan 8.190 nan 0.000 0.473 210 S N -0.024 115.713 115.700 0.062 0.000 2.447 210 S HA -0.035 4.443 4.470 0.013 0.000 0.233 210 S C 1.828 176.481 174.600 0.089 0.000 1.006 210 S CA 1.154 59.419 58.200 0.108 0.000 0.957 210 S CB -0.461 62.861 63.200 0.203 0.000 0.773 210 S HN 0.611 nan 8.310 nan 0.000 0.507 211 G N 0.534 109.367 108.800 0.056 0.000 3.042 211 G HA2 0.240 4.208 3.960 0.013 0.000 0.212 211 G HA3 0.240 4.208 3.960 0.013 0.000 0.212 211 G C 1.096 175.995 174.900 -0.001 0.000 1.166 211 G CA 0.271 45.392 45.100 0.035 0.000 0.767 211 G HN 0.428 nan 8.290 nan 0.000 0.546 212 V N 0.010 119.925 119.914 0.001 0.000 2.358 212 V HA 0.091 4.219 4.120 0.013 0.000 0.246 212 V C 0.577 176.445 176.094 -0.377 0.000 1.047 212 V CA 1.050 63.273 62.300 -0.127 0.000 1.035 212 V CB -0.458 31.373 31.823 0.014 0.000 0.658 212 V HN 0.258 nan 8.190 nan 0.000 0.452 213 F N 0.304 120.229 119.950 -0.042 0.000 2.403 213 F HA 0.607 5.137 4.527 0.006 0.000 0.355 213 F C 0.128 175.899 175.800 -0.048 0.000 1.119 213 F CA -0.514 57.422 58.000 -0.107 0.000 1.007 213 F CB 1.214 40.043 39.000 -0.284 0.000 1.194 213 F HN -0.138 nan 8.300 nan 0.000 0.443 214 K N 3.774 124.223 120.400 0.082 0.000 2.477 214 K HA 0.574 4.902 4.320 0.013 0.000 0.255 214 K C -2.655 173.888 176.600 -0.095 0.000 0.952 214 K CA -1.860 54.425 56.287 -0.002 0.000 0.826 214 K CB 2.472 34.999 32.500 0.044 0.000 1.331 214 K HN 0.246 nan 8.250 nan 0.000 0.437 215 P HA 0.193 nan 4.420 nan 0.000 0.281 215 P C -0.700 176.469 177.300 -0.218 0.000 1.281 215 P CA -0.426 62.385 63.100 -0.483 0.000 0.811 215 P CB 0.354 31.408 31.700 -1.076 0.000 1.154 216 N N -0.726 117.880 118.700 -0.156 0.000 2.714 216 N HA -0.192 4.556 4.740 0.013 0.000 0.253 216 N C -0.912 174.568 175.510 -0.051 0.000 1.024 216 N CA 1.050 54.042 53.050 -0.097 0.000 0.726 216 N CB -1.069 37.343 38.487 -0.125 0.000 0.908 216 N HN 0.517 nan 8.380 nan 0.000 0.542 217 Q N -0.780 119.022 119.800 0.004 0.000 2.626 217 Q HA 0.507 4.855 4.340 0.013 0.000 0.300 217 Q C -1.003 175.051 176.000 0.090 0.000 0.988 217 Q CA -0.932 54.909 55.803 0.063 0.000 0.761 217 Q CB 1.757 30.604 28.738 0.181 0.000 1.494 217 Q HN 0.456 nan 8.270 nan 0.000 0.439 218 Q N -0.588 119.282 119.800 0.118 0.000 2.456 218 Q HA 0.816 5.164 4.340 0.013 0.000 0.284 218 Q C -1.393 174.715 176.000 0.179 0.000 1.061 218 Q CA -0.846 55.022 55.803 0.107 0.000 0.799 218 Q CB 2.543 31.294 28.738 0.021 0.000 1.445 218 Q HN 0.465 nan 8.270 nan 0.000 0.411 219 T N 0.640 115.298 114.554 0.174 0.000 2.916 219 T HA 0.520 4.878 4.350 0.013 0.000 0.305 219 T C -1.508 173.278 174.700 0.144 0.000 1.119 219 T CA -0.683 61.553 62.100 0.226 0.000 1.008 219 T CB 1.985 71.066 68.868 0.354 0.000 1.129 219 T HN 0.522 nan 8.240 nan 0.000 0.480 220 V N 3.154 123.144 119.914 0.128 0.000 2.628 220 V HA 0.803 4.930 4.120 0.013 0.000 0.306 220 V C -1.304 174.851 176.094 0.102 0.000 1.045 220 V CA -1.031 61.318 62.300 0.081 0.000 0.905 220 V CB 1.662 33.506 31.823 0.034 0.000 0.997 220 V HN 0.781 nan 8.190 nan 0.000 0.436 221 L N 7.133 128.394 121.223 0.064 0.000 2.280 221 L HA 0.576 4.924 4.340 0.013 0.000 0.287 221 L C -0.578 176.305 176.870 0.021 0.000 1.023 221 L CA 0.140 55.014 54.840 0.058 0.000 0.819 221 L CB 0.969 43.018 42.059 -0.017 0.000 1.212 221 L HN 0.643 nan 8.230 nan 0.000 0.420 222 L N 6.760 127.984 121.223 0.001 0.000 2.399 222 L HA 0.400 4.748 4.340 0.013 0.000 0.266 222 L C -1.320 175.573 176.870 0.038 0.000 1.114 222 L CA -1.670 53.128 54.840 -0.070 0.000 0.804 222 L CB 0.441 42.313 42.059 -0.311 0.000 1.146 222 L HN 0.458 nan 8.230 nan 0.000 0.451 223 P HA -0.121 nan 4.420 nan 0.000 0.220 223 P C 0.748 178.114 177.300 0.111 0.000 1.148 223 P CA 0.938 64.098 63.100 0.099 0.000 0.803 223 P CB 0.274 32.044 31.700 0.115 0.000 0.782 224 E N -1.142 119.138 120.200 0.134 0.000 2.418 224 E HA -0.015 4.343 4.350 0.013 0.000 0.197 224 E C 1.306 177.987 176.600 0.134 0.000 1.026 224 E CA 0.813 57.290 56.400 0.128 0.000 0.862 224 E CB -0.583 29.198 29.700 0.134 0.000 0.799 224 E HN 0.148 nan 8.360 nan 0.000 0.518 225 S N -0.806 114.981 115.700 0.145 0.000 2.554 225 S HA 0.022 4.500 4.470 0.013 0.000 0.226 225 S C 1.505 176.237 174.600 0.220 0.000 0.980 225 S CA -0.337 57.993 58.200 0.217 0.000 0.939 225 S CB -0.046 63.324 63.200 0.283 0.000 0.832 225 S HN 0.476 nan 8.310 nan 0.000 0.486 226 C N 2.275 121.652 119.300 0.127 0.000 2.393 226 C HA -0.150 4.318 4.460 0.013 0.000 0.276 226 C C 2.671 177.706 174.990 0.076 0.000 1.215 226 C CA 1.295 60.351 59.018 0.063 0.000 1.743 226 C CB -0.874 26.901 27.740 0.057 0.000 2.044 226 C HN 0.469 nan 8.230 nan 0.000 0.464 227 Q N -0.244 119.636 119.800 0.133 0.000 2.124 227 Q HA -0.177 4.171 4.340 0.013 0.000 0.202 227 Q C 2.113 178.248 176.000 0.226 0.000 0.977 227 Q CA 1.805 57.703 55.803 0.157 0.000 0.850 227 Q CB -1.044 27.839 28.738 0.241 0.000 0.901 227 Q HN 0.828 nan 8.270 nan 0.000 0.429 228 H N 0.734 119.916 119.070 0.187 0.000 2.352 228 H HA -0.057 4.508 4.556 0.014 0.000 0.299 228 H C 2.054 177.508 175.328 0.210 0.000 1.097 228 H CA 1.150 57.337 56.048 0.231 0.000 1.311 228 H CB -0.161 29.765 29.762 0.273 0.000 1.377 228 H HN 0.202 nan 8.280 nan 0.000 0.504 229 L N 0.033 121.430 121.223 0.291 0.000 2.017 229 L HA -0.173 4.175 4.340 0.013 0.000 0.208 229 L C 2.667 179.496 176.870 -0.068 0.000 1.073 229 L CA 1.232 56.051 54.840 -0.036 0.000 0.745 229 L CB -0.357 41.467 42.059 -0.393 0.000 0.894 229 L HN 0.205 nan 8.230 nan 0.000 0.432 230 I N -0.494 120.009 120.570 -0.112 0.000 2.226 230 I HA -0.331 3.847 4.170 0.013 0.000 0.245 230 I C 2.387 178.355 176.117 -0.248 0.000 1.100 230 I CA 1.545 62.714 61.300 -0.218 0.000 1.374 230 I CB -0.340 37.484 38.000 -0.293 0.000 1.057 230 I HN 0.300 nan 8.210 nan 0.000 0.413 231 H N -0.688 118.345 119.070 -0.062 0.000 2.548 231 H HA 0.117 4.680 4.556 0.012 0.000 0.268 231 H C 2.394 177.663 175.328 -0.099 0.000 0.975 231 H CA 1.023 57.018 56.048 -0.089 0.000 1.195 231 H CB -0.180 29.525 29.762 -0.094 0.000 1.397 231 H HN 0.424 nan 8.280 nan 0.000 0.572 232 S N 0.356 116.056 115.700 0.000 0.000 2.474 232 S HA -0.033 4.444 4.470 0.013 0.000 0.235 232 S C 1.103 175.700 174.600 -0.005 0.000 0.997 232 S CA 0.079 58.276 58.200 -0.004 0.000 0.949 232 S CB -0.489 62.756 63.200 0.075 0.000 0.766 232 S HN 0.153 nan 8.310 nan 0.000 0.517 233 L N 2.233 123.444 121.223 -0.021 0.000 2.439 233 L HA 0.264 4.612 4.340 0.013 0.000 0.269 233 L C 0.993 177.860 176.870 -0.006 0.000 1.179 233 L CA -0.477 54.350 54.840 -0.021 0.000 0.828 233 L CB 0.196 42.227 42.059 -0.046 0.000 1.106 233 L HN 0.176 nan 8.230 nan 0.000 0.467 234 N N 0.144 118.853 118.700 0.015 0.000 2.236 234 N HA 0.057 4.805 4.740 0.013 0.000 0.196 234 N C -0.189 175.374 175.510 0.088 0.000 1.114 234 N CA 0.350 53.420 53.050 0.034 0.000 0.859 234 N CB 0.430 38.937 38.487 0.033 0.000 0.982 234 N HN 0.524 nan 8.380 nan 0.000 0.493 235 H N -0.289 118.763 119.070 -0.030 0.000 3.068 235 H HA 0.138 4.701 4.556 0.013 0.000 0.342 235 H C 0.719 176.022 175.328 -0.042 0.000 1.284 235 H CA -0.452 55.576 56.048 -0.032 0.000 1.181 235 H CB 1.630 31.377 29.762 -0.026 0.000 1.898 235 H HN -0.162 nan 8.280 nan 0.000 0.540 236 I N -0.498 119.976 120.570 -0.159 0.000 2.916 236 I HA -0.058 4.120 4.170 0.013 0.000 0.267 236 I C 1.942 178.102 176.117 0.071 0.000 1.263 236 I CA 0.635 61.894 61.300 -0.068 0.000 1.471 236 I CB -0.193 37.716 38.000 -0.151 0.000 1.089 236 I HN 0.072 nan 8.210 nan 0.000 0.468 237 K N 2.043 122.577 120.400 0.223 0.000 2.283 237 K HA -0.110 4.218 4.320 0.013 0.000 0.202 237 K C 1.588 178.217 176.600 0.048 0.000 1.048 237 K CA 1.189 57.543 56.287 0.113 0.000 0.948 237 K CB -0.042 32.504 32.500 0.076 0.000 0.742 237 K HN 0.528 nan 8.250 nan 0.000 0.458 238 E N -0.036 120.191 120.200 0.046 0.000 2.478 238 E HA -0.001 4.357 4.350 0.013 0.000 0.198 238 E C 0.042 176.632 176.600 -0.016 0.000 1.046 238 E CA 0.038 56.442 56.400 0.006 0.000 0.870 238 E CB 0.149 29.852 29.700 0.004 0.000 0.818 238 E HN 0.216 nan 8.360 nan 0.000 0.527 239 I N 2.607 123.165 120.570 -0.019 0.000 2.352 239 I HA 0.104 4.282 4.170 0.013 0.000 0.290 239 I C -2.220 173.880 176.117 -0.027 0.000 1.036 239 I CA -2.426 58.851 61.300 -0.039 0.000 1.336 239 I CB 0.829 38.796 38.000 -0.054 0.000 1.407 239 I HN -0.264 nan 8.210 nan 0.000 0.497 240 P HA 0.109 nan 4.420 nan 0.000 0.267 240 P C 0.746 178.034 177.300 -0.020 0.000 1.209 240 P CA 0.522 63.610 63.100 -0.020 0.000 0.763 240 P CB 0.807 32.495 31.700 -0.020 0.000 0.816 241 G N 3.048 111.842 108.800 -0.011 0.000 2.307 241 G HA2 -0.171 3.797 3.960 0.013 0.000 0.210 241 G HA3 -0.171 3.797 3.960 0.013 0.000 0.210 241 G C -0.025 174.869 174.900 -0.009 0.000 1.005 241 G CA -0.449 44.644 45.100 -0.013 0.000 0.634 241 G HN 0.485 nan 8.290 nan 0.000 0.496 242 I N 2.614 123.180 120.570 -0.007 0.000 2.307 242 I HA 0.571 4.749 4.170 0.013 0.000 0.289 242 I C 1.189 177.318 176.117 0.019 0.000 1.021 242 I CA -0.153 61.147 61.300 0.000 0.000 1.224 242 I CB 1.115 39.111 38.000 -0.007 0.000 1.376 242 I HN 0.215 nan 8.210 nan 0.000 0.470 243 G N 3.621 112.437 108.800 0.027 0.000 2.736 243 G HA2 0.075 4.043 3.960 0.013 0.000 0.229 243 G HA3 0.075 4.043 3.960 0.013 0.000 0.229 243 G C 0.311 175.278 174.900 0.111 0.000 1.380 243 G CA -0.113 45.022 45.100 0.059 0.000 1.040 243 G HN 0.524 nan 8.290 nan 0.000 0.568 244 Y N 1.030 121.316 120.300 -0.024 0.000 2.070 244 Y HA -0.159 4.399 4.550 0.013 0.000 0.280 244 Y C 3.120 179.005 175.900 -0.026 0.000 1.148 244 Y CA 3.140 61.222 58.100 -0.029 0.000 1.125 244 Y CB -0.784 37.659 38.460 -0.029 0.000 0.975 244 Y HN 0.465 nan 8.280 nan 0.000 0.492 245 K N -0.523 119.799 120.400 -0.131 0.000 2.057 245 K HA -0.106 4.222 4.320 0.013 0.000 0.206 245 K C 2.117 178.641 176.600 -0.127 0.000 1.050 245 K CA 2.059 58.197 56.287 -0.248 0.000 0.935 245 K CB -1.682 30.703 32.500 -0.192 0.000 0.715 245 K HN 0.536 nan 8.250 nan 0.000 0.439 246 T N 0.497 115.017 114.554 -0.057 0.000 2.777 246 T HA 0.048 4.406 4.350 0.013 0.000 0.266 246 T C 2.410 177.091 174.700 -0.032 0.000 1.040 246 T CA 1.301 63.374 62.100 -0.045 0.000 1.141 246 T CB -0.491 68.360 68.868 -0.029 0.000 0.868 246 T HN 0.617 nan 8.240 nan 0.000 0.444 247 A N 1.848 124.674 122.820 0.010 0.000 1.948 247 A HA -0.174 4.154 4.320 0.013 0.000 0.220 247 A C 2.305 179.910 177.584 0.034 0.000 1.177 247 A CA 1.401 53.472 52.037 0.057 0.000 0.636 247 A CB -0.330 18.729 19.000 0.100 0.000 0.815 247 A HN 0.188 nan 8.150 nan 0.000 0.449 248 K N -0.372 120.017 120.400 -0.018 0.000 2.031 248 K HA -0.057 4.270 4.320 0.013 0.000 0.205 248 K C 2.118 178.685 176.600 -0.055 0.000 1.049 248 K CA 1.251 57.512 56.287 -0.044 0.000 0.939 248 K CB -1.302 31.124 32.500 -0.123 0.000 0.717 248 K HN 0.591 nan 8.250 nan 0.000 0.438 249 C N 1.259 120.514 119.300 -0.075 0.000 2.393 249 C HA -0.126 4.342 4.460 0.013 0.000 0.276 249 C C 2.835 177.774 174.990 -0.085 0.000 1.215 249 C CA 0.721 59.694 59.018 -0.075 0.000 1.743 249 C CB -1.213 26.480 27.740 -0.078 0.000 2.044 249 C HN 0.379 nan 8.230 nan 0.000 0.464 250 L N 0.365 121.532 121.223 -0.094 0.000 2.042 250 L HA -0.211 4.136 4.340 0.013 0.000 0.210 250 L C 2.588 179.393 176.870 -0.109 0.000 1.076 250 L CA 1.686 56.438 54.840 -0.147 0.000 0.749 250 L CB -0.806 41.169 42.059 -0.140 0.000 0.893 250 L HN 0.450 nan 8.230 nan 0.000 0.432 251 E N 0.090 120.273 120.200 -0.027 0.000 2.013 251 E HA -0.321 4.037 4.350 0.013 0.000 0.202 251 E C 2.274 178.865 176.600 -0.017 0.000 1.018 251 E CA 1.413 57.818 56.400 0.008 0.000 0.834 251 E CB -0.277 29.448 29.700 0.040 0.000 0.770 251 E HN 0.450 nan 8.360 nan 0.000 0.459 252 A N 0.694 123.502 122.820 -0.021 0.000 1.984 252 A HA -0.259 4.069 4.320 0.013 0.000 0.224 252 A C 2.016 179.588 177.584 -0.020 0.000 1.256 252 A CA 1.964 53.989 52.037 -0.020 0.000 0.679 252 A CB -1.008 17.975 19.000 -0.029 0.000 0.829 252 A HN 0.283 nan 8.150 nan 0.000 0.483 253 L N -1.203 119.986 121.223 -0.057 0.000 2.645 253 L HA 0.291 4.639 4.340 0.013 0.000 0.235 253 L C 1.659 178.522 176.870 -0.012 0.000 1.150 253 L CA 0.560 55.368 54.840 -0.055 0.000 0.911 253 L CB -0.301 41.635 42.059 -0.204 0.000 1.077 253 L HN 0.631 nan 8.230 nan 0.000 0.438 254 G N 0.447 109.245 108.800 -0.004 0.000 2.162 254 G HA2 -0.304 3.664 3.960 0.013 0.000 0.260 254 G HA3 -0.304 3.664 3.960 0.013 0.000 0.260 254 G C 0.260 175.155 174.900 -0.008 0.000 0.976 254 G CA -0.064 45.050 45.100 0.024 0.000 0.655 254 G HN 0.336 nan 8.290 nan 0.000 0.533 255 I N 1.244 121.757 120.570 -0.096 0.000 2.301 255 I HA 0.302 4.480 4.170 0.013 0.000 0.292 255 I C 0.875 176.906 176.117 -0.144 0.000 1.046 255 I CA -0.651 60.562 61.300 -0.145 0.000 1.282 255 I CB 0.906 38.734 38.000 -0.286 0.000 1.409 255 I HN 0.031 nan 8.210 nan 0.000 0.484 256 N N 2.762 121.362 118.700 -0.167 0.000 2.557 256 N HA 0.044 4.792 4.740 0.013 0.000 0.217 256 N C 0.586 175.771 175.510 -0.541 0.000 1.062 256 N CA 0.303 53.169 53.050 -0.306 0.000 0.863 256 N CB 0.482 38.937 38.487 -0.053 0.000 1.390 256 N HN 0.601 nan 8.380 nan 0.000 0.445 257 S N 0.012 115.554 115.700 -0.264 0.000 2.693 257 S HA 0.357 4.835 4.470 0.013 0.000 0.276 257 S C 1.598 176.087 174.600 -0.184 0.000 1.192 257 S CA -0.704 57.375 58.200 -0.202 0.000 0.994 257 S CB 1.697 64.847 63.200 -0.085 0.000 1.012 257 S HN -0.125 nan 8.310 nan 0.000 0.550 258 V N 1.393 121.226 119.914 -0.134 0.000 2.332 258 V HA -0.156 3.972 4.120 0.013 0.000 0.248 258 V C 2.906 178.931 176.094 -0.115 0.000 1.055 258 V CA 2.292 64.500 62.300 -0.152 0.000 1.038 258 V CB -1.042 30.671 31.823 -0.184 0.000 0.651 258 V HN 0.935 nan 8.190 nan 0.000 0.450 259 R N -0.133 120.380 120.500 0.020 0.000 2.081 259 R HA -0.182 4.166 4.340 0.013 0.000 0.235 259 R C 2.086 178.373 176.300 -0.021 0.000 1.131 259 R CA 1.882 58.009 56.100 0.044 0.000 0.960 259 R CB -0.337 29.992 30.300 0.049 0.000 0.856 259 R HN 0.521 nan 8.270 nan 0.000 0.436 260 D N 0.682 121.064 120.400 -0.029 0.000 2.116 260 D HA -0.212 4.436 4.640 0.013 0.000 0.193 260 D C 1.801 178.114 176.300 0.020 0.000 0.998 260 D CA 1.035 55.039 54.000 0.007 0.000 0.836 260 D CB -0.286 40.494 40.800 -0.033 0.000 0.951 260 D HN 0.158 nan 8.370 nan 0.000 0.449 261 L N 1.024 122.201 121.223 -0.078 0.000 2.017 261 L HA -0.189 4.158 4.340 0.013 0.000 0.208 261 L C 2.141 178.969 176.870 -0.070 0.000 1.073 261 L CA 1.743 56.528 54.840 -0.092 0.000 0.745 261 L CB -0.703 41.262 42.059 -0.156 0.000 0.894 261 L HN 0.028 nan 8.230 nan 0.000 0.432 262 Q N -1.194 118.473 119.800 -0.221 0.000 2.124 262 Q HA -0.160 4.188 4.340 0.013 0.000 0.202 262 Q C 1.672 177.672 176.000 0.001 0.000 0.977 262 Q CA 2.073 57.600 55.803 -0.460 0.000 0.850 262 Q CB -0.273 27.969 28.738 -0.827 0.000 0.901 262 Q HN 0.731 nan 8.270 nan 0.000 0.429 263 T N -2.525 112.065 114.554 0.060 0.000 3.107 263 T HA 0.111 4.469 4.350 0.013 0.000 0.249 263 T C 0.168 174.948 174.700 0.134 0.000 1.096 263 T CA -0.408 61.764 62.100 0.121 0.000 1.012 263 T CB -0.151 68.763 68.868 0.077 0.000 0.977 263 T HN 0.037 nan 8.240 nan 0.000 0.527 264 F N 3.079 123.040 119.950 0.018 0.000 2.382 264 F HA 0.472 5.007 4.527 0.013 0.000 0.331 264 F C 0.863 176.681 175.800 0.031 0.000 1.121 264 F CA -0.885 57.123 58.000 0.013 0.000 1.183 264 F CB 1.098 40.095 39.000 -0.006 0.000 1.207 264 F HN 0.099 nan 8.300 nan 0.000 0.555 265 S N 6.448 121.810 115.700 -0.563 0.000 2.629 265 S HA 0.068 4.546 4.470 0.013 0.000 0.302 265 S C -1.746 172.895 174.600 0.068 0.000 1.244 265 S CA -0.945 57.094 58.200 -0.269 0.000 1.098 265 S CB 0.459 63.404 63.200 -0.425 0.000 0.858 265 S HN 0.511 nan 8.310 nan 0.000 0.502 266 P HA -0.102 nan 4.420 nan 0.000 0.215 266 P C 1.553 178.908 177.300 0.093 0.000 1.153 266 P CA 0.989 64.157 63.100 0.113 0.000 0.853 266 P CB 0.127 31.872 31.700 0.076 0.000 0.788 267 K N -0.336 120.094 120.400 0.049 0.000 2.032 267 K HA -0.118 4.210 4.320 0.013 0.000 0.209 267 K C 2.118 178.759 176.600 0.069 0.000 1.048 267 K CA 1.405 57.716 56.287 0.041 0.000 0.927 267 K CB -1.097 31.411 32.500 0.012 0.000 0.712 267 K HN 0.247 nan 8.250 nan 0.000 0.441 268 I N 0.604 121.230 120.570 0.093 0.000 2.252 268 I HA -0.265 3.913 4.170 0.013 0.000 0.245 268 I C 2.386 178.640 176.117 0.229 0.000 1.102 268 I CA 0.530 61.926 61.300 0.159 0.000 1.385 268 I CB -0.238 37.862 38.000 0.167 0.000 1.064 268 I HN 0.013 nan 8.210 nan 0.000 0.414 269 L N 0.974 122.380 121.223 0.305 0.000 2.046 269 L HA -0.220 4.128 4.340 0.013 0.000 0.208 269 L C 2.401 179.323 176.870 0.086 0.000 1.077 269 L CA 1.894 56.840 54.840 0.176 0.000 0.747 269 L CB -0.538 41.631 42.059 0.184 0.000 0.896 269 L HN 0.190 nan 8.230 nan 0.000 0.432 270 E N -0.299 119.951 120.200 0.083 0.000 2.058 270 E HA -0.224 4.134 4.350 0.013 0.000 0.194 270 E C 1.569 178.192 176.600 0.037 0.000 0.997 270 E CA 1.640 58.069 56.400 0.049 0.000 0.801 270 E CB -0.214 29.512 29.700 0.043 0.000 0.746 270 E HN 0.477 nan 8.360 nan 0.000 0.450 271 K N 1.296 121.723 120.400 0.044 0.000 2.862 271 K HA 0.088 4.416 4.320 0.013 0.000 0.229 271 K C 0.890 177.509 176.600 0.032 0.000 1.107 271 K CA 0.715 57.021 56.287 0.032 0.000 1.222 271 K CB 0.034 32.552 32.500 0.031 0.000 1.067 271 K HN 0.153 nan 8.250 nan 0.000 0.464 272 E N -1.205 119.012 120.200 0.028 0.000 2.661 272 E HA 0.238 4.596 4.350 0.013 0.000 0.202 272 E C 1.006 177.603 176.600 -0.005 0.000 0.911 272 E CA 0.086 56.494 56.400 0.014 0.000 1.581 272 E CB 0.408 30.121 29.700 0.023 0.000 1.667 272 E HN 0.272 nan 8.360 nan 0.000 0.911 273 L N 0.419 121.639 121.223 -0.005 0.000 2.766 273 L HA 0.532 4.880 4.340 0.013 0.000 0.242 273 L C 0.520 177.386 176.870 -0.007 0.000 1.136 273 L CA 0.073 54.904 54.840 -0.015 0.000 0.933 273 L CB 0.923 42.967 42.059 -0.024 0.000 1.241 273 L HN 0.325 nan 8.230 nan 0.000 0.522 274 G N 0.580 109.381 108.800 0.001 0.000 2.712 274 G HA2 -0.254 3.714 3.960 0.013 0.000 0.686 274 G HA3 -0.254 3.714 3.960 0.013 0.000 0.686 274 G C 0.216 175.121 174.900 0.008 0.000 1.321 274 G CA -0.114 44.988 45.100 0.003 0.000 0.813 274 G HN 0.081 nan 8.290 nan 0.000 0.599 275 I N 0.656 121.232 120.570 0.010 0.000 2.286 275 I HA -0.099 4.079 4.170 0.013 0.000 0.248 275 I C 2.685 178.808 176.117 0.010 0.000 1.115 275 I CA 2.538 63.846 61.300 0.013 0.000 1.392 275 I CB -0.121 37.886 38.000 0.011 0.000 1.065 275 I HN 0.776 nan 8.210 nan 0.000 0.418 276 S N -0.186 115.517 115.700 0.005 0.000 2.354 276 S HA -0.180 4.298 4.470 0.013 0.000 0.219 276 S C 2.003 176.604 174.600 0.002 0.000 1.035 276 S CA 2.079 60.280 58.200 0.002 0.000 1.037 276 S CB -0.466 62.733 63.200 -0.001 0.000 0.956 276 S HN 0.342 nan 8.310 nan 0.000 0.428 277 V N 2.228 122.141 119.914 -0.002 0.000 2.343 277 V HA -0.094 4.034 4.120 0.013 0.000 0.247 277 V C 2.832 178.925 176.094 -0.002 0.000 1.051 277 V CA 1.747 64.043 62.300 -0.006 0.000 1.036 277 V CB -1.385 30.430 31.823 -0.013 0.000 0.654 277 V HN 0.621 nan 8.190 nan 0.000 0.451 278 A N -1.004 121.819 122.820 0.005 0.000 1.873 278 A HA -0.276 4.052 4.320 0.013 0.000 0.215 278 A C 2.204 179.807 177.584 0.031 0.000 1.186 278 A CA 1.943 53.989 52.037 0.016 0.000 0.616 278 A CB -0.485 18.532 19.000 0.028 0.000 0.823 278 A HN 0.557 nan 8.150 nan 0.000 0.442 279 Q N -1.304 118.514 119.800 0.030 0.000 2.230 279 Q HA -0.072 4.276 4.340 0.013 0.000 0.202 279 Q C 2.271 178.292 176.000 0.035 0.000 0.963 279 Q CA 1.142 56.968 55.803 0.038 0.000 0.866 279 Q CB 0.002 28.756 28.738 0.026 0.000 0.931 279 Q HN 0.690 nan 8.270 nan 0.000 0.452 280 R N 0.559 121.071 120.500 0.021 0.000 2.066 280 R HA -0.054 4.294 4.340 0.013 0.000 0.224 280 R C 2.315 178.625 176.300 0.016 0.000 1.122 280 R CA 1.086 57.195 56.100 0.014 0.000 0.974 280 R CB -0.246 30.054 30.300 0.001 0.000 0.871 280 R HN 0.383 nan 8.270 nan 0.000 0.435 281 I N -0.994 119.581 120.570 0.007 0.000 2.361 281 I HA -0.195 3.983 4.170 0.013 0.000 0.251 281 I C 2.261 178.380 176.117 0.004 0.000 1.133 281 I CA 1.470 62.766 61.300 -0.006 0.000 1.413 281 I CB -0.427 37.559 38.000 -0.025 0.000 1.073 281 I HN 0.267 nan 8.210 nan 0.000 0.424 282 Q N 1.514 121.339 119.800 0.042 0.000 2.119 282 Q HA -0.169 4.179 4.340 0.013 0.000 0.201 282 Q C 2.238 178.352 176.000 0.189 0.000 0.972 282 Q CA 1.566 57.425 55.803 0.094 0.000 0.847 282 Q CB 0.062 28.888 28.738 0.147 0.000 0.903 282 Q HN 0.528 nan 8.270 nan 0.000 0.433 283 K N 0.026 120.521 120.400 0.159 0.000 2.057 283 K HA -0.130 4.197 4.320 0.013 0.000 0.207 283 K C 2.067 178.753 176.600 0.143 0.000 1.049 283 K CA 1.192 57.590 56.287 0.185 0.000 0.931 283 K CB -0.129 32.423 32.500 0.087 0.000 0.714 283 K HN 0.257 nan 8.250 nan 0.000 0.440 284 L N 1.156 122.411 121.223 0.053 0.000 2.127 284 L HA -0.212 4.136 4.340 0.013 0.000 0.211 284 L C 2.599 179.448 176.870 -0.035 0.000 1.089 284 L CA 1.446 56.287 54.840 0.002 0.000 0.757 284 L CB -0.670 41.374 42.059 -0.026 0.000 0.899 284 L HN 0.275 nan 8.230 nan 0.000 0.434 285 S N -0.489 115.164 115.700 -0.077 0.000 2.447 285 S HA -0.120 4.358 4.470 0.013 0.000 0.233 285 S C 1.572 175.943 174.600 -0.381 0.000 1.006 285 S CA 0.753 58.803 58.200 -0.251 0.000 0.957 285 S CB -0.615 62.387 63.200 -0.330 0.000 0.773 285 S HN 0.377 nan 8.310 nan 0.000 0.507 286 F N 1.977 121.891 119.950 -0.061 0.000 2.797 286 F HA 0.381 4.916 4.527 0.013 0.000 0.302 286 F C 2.009 177.769 175.800 -0.066 0.000 1.130 286 F CA 0.216 58.182 58.000 -0.057 0.000 1.387 286 F CB -0.206 38.781 39.000 -0.021 0.000 1.107 286 F HN 0.411 nan 8.300 nan 0.000 0.577 287 G N 0.545 109.366 108.800 0.035 0.000 2.159 287 G HA2 -0.291 3.676 3.960 0.013 0.000 0.256 287 G HA3 -0.291 3.676 3.960 0.013 0.000 0.256 287 G C 0.015 174.935 174.900 0.034 0.000 0.977 287 G CA -0.235 44.873 45.100 0.013 0.000 0.652 287 G HN 0.398 nan 8.290 nan 0.000 0.531 288 E N 0.436 120.675 120.200 0.066 0.000 2.175 288 E HA 0.546 4.904 4.350 0.013 0.000 0.278 288 E C -0.908 175.703 176.600 0.018 0.000 0.969 288 E CA -0.503 55.924 56.400 0.044 0.000 0.796 288 E CB 1.425 31.159 29.700 0.057 0.000 1.104 288 E HN 0.202 nan 8.360 nan 0.000 0.395 289 D N 2.285 122.683 120.400 -0.004 0.000 2.333 289 D HA -0.007 4.641 4.640 0.013 0.000 0.225 289 D C -0.459 175.822 176.300 -0.033 0.000 1.345 289 D CA -0.432 53.553 54.000 -0.025 0.000 0.971 289 D CB 0.211 40.985 40.800 -0.043 0.000 1.451 289 D HN 0.557 nan 8.370 nan 0.000 0.561 290 N N 1.640 120.322 118.700 -0.029 0.000 2.398 290 N HA -0.044 4.704 4.740 0.013 0.000 0.188 290 N C 0.005 175.489 175.510 -0.044 0.000 1.122 290 N CA -0.438 52.593 53.050 -0.030 0.000 0.866 290 N CB 0.212 38.687 38.487 -0.020 0.000 0.970 290 N HN 0.271 nan 8.380 nan 0.000 0.462 291 S N 1.707 117.369 115.700 -0.062 0.000 2.549 291 S HA 0.208 4.686 4.470 0.013 0.000 0.283 291 S C -2.123 172.421 174.600 -0.094 0.000 1.320 291 S CA -1.226 56.928 58.200 -0.077 0.000 1.058 291 S CB 0.748 63.891 63.200 -0.095 0.000 0.882 291 S HN 0.167 nan 8.310 nan 0.000 0.498 292 P HA 0.202 nan 4.420 nan 0.000 0.274 292 P C -0.572 176.672 177.300 -0.094 0.000 1.231 292 P CA -0.617 62.445 63.100 -0.064 0.000 0.790 292 P CB 0.577 32.256 31.700 -0.036 0.000 0.951 293 V N 4.100 123.968 119.914 -0.077 0.000 2.470 293 V HA 0.089 4.217 4.120 0.013 0.000 0.276 293 V C 0.891 176.973 176.094 -0.020 0.000 1.040 293 V CA 0.114 62.374 62.300 -0.067 0.000 1.008 293 V CB -0.198 31.621 31.823 -0.005 0.000 0.990 293 V HN 0.369 nan 8.190 nan 0.000 0.477 294 I N 5.267 125.830 120.570 -0.013 0.000 2.359 294 I HA 0.311 4.488 4.170 0.013 0.000 0.294 294 I C 0.166 176.304 176.117 0.036 0.000 0.987 294 I CA -0.499 60.807 61.300 0.010 0.000 1.225 294 I CB 1.593 39.595 38.000 0.003 0.000 1.366 294 I HN 0.461 nan 8.210 nan 0.000 0.466 295 L N 6.108 127.354 121.223 0.039 0.000 2.597 295 L HA 0.042 4.390 4.340 0.013 0.000 0.271 295 L C 1.159 178.063 176.870 0.057 0.000 1.157 295 L CA 0.385 55.255 54.840 0.051 0.000 0.928 295 L CB 0.916 43.002 42.059 0.045 0.000 1.216 295 L HN 0.798 nan 8.230 nan 0.000 0.481 296 S N 3.857 119.599 115.700 0.070 0.000 2.368 296 S HA 0.024 4.502 4.470 0.013 0.000 0.224 296 S C 1.162 175.815 174.600 0.088 0.000 1.029 296 S CA 0.664 58.911 58.200 0.079 0.000 0.988 296 S CB -0.289 62.964 63.200 0.089 0.000 0.838 296 S HN 1.121 nan 8.310 nan 0.000 0.462 297 G N 2.203 111.060 108.800 0.095 0.000 2.575 297 G HA2 -0.250 3.718 3.960 0.013 0.000 0.267 297 G HA3 -0.250 3.718 3.960 0.013 0.000 0.267 297 G C -2.613 172.355 174.900 0.113 0.000 1.264 297 G CA -0.175 44.980 45.100 0.091 0.000 0.935 297 G HN 0.414 nan 8.290 nan 0.000 0.568 298 P HA 0.411 nan 4.420 nan 0.000 0.274 298 P C -2.422 174.898 177.300 0.033 0.000 1.246 298 P CA -0.997 62.117 63.100 0.022 0.000 0.795 298 P CB 0.177 31.889 31.700 0.020 0.000 1.006 299 P HA 0.152 nan 4.420 nan 0.000 0.274 299 P C 0.603 177.885 177.300 -0.030 0.000 1.237 299 P CA -0.049 63.006 63.100 -0.075 0.000 0.793 299 P CB 0.527 32.012 31.700 -0.358 0.000 0.977 300 Q N -0.386 119.416 119.800 0.003 0.000 2.398 300 Q HA 0.085 4.433 4.340 0.013 0.000 0.204 300 Q C 0.589 176.650 176.000 0.102 0.000 0.932 300 Q CA 0.802 56.643 55.803 0.063 0.000 0.916 300 Q CB -0.099 28.676 28.738 0.060 0.000 1.024 300 Q HN 0.649 nan 8.270 nan 0.000 0.504 301 S N -0.947 114.774 115.700 0.034 0.000 2.596 301 S HA 0.735 5.213 4.470 0.013 0.000 0.270 301 S C -1.068 173.535 174.600 0.005 0.000 1.155 301 S CA -0.885 57.403 58.200 0.146 0.000 0.827 301 S CB 1.190 64.467 63.200 0.128 0.000 1.130 301 S HN 0.009 nan 8.310 nan 0.000 0.467 302 F N 1.544 121.605 119.950 0.185 0.000 2.579 302 F HA 0.705 5.240 4.527 0.014 0.000 0.325 302 F C 0.316 176.246 175.800 0.217 0.000 1.162 302 F CA -0.170 57.947 58.000 0.195 0.000 0.946 302 F CB 2.325 41.435 39.000 0.183 0.000 1.211 302 F HN 0.926 nan 8.300 nan 0.000 0.447 303 S N 2.110 117.993 115.700 0.304 0.000 2.595 303 S HA 0.857 5.335 4.470 0.013 0.000 0.281 303 S C -1.256 173.468 174.600 0.207 0.000 1.117 303 S CA -0.893 57.449 58.200 0.237 0.000 0.873 303 S CB 2.864 66.157 63.200 0.156 0.000 1.108 303 S HN 0.551 nan 8.310 nan 0.000 0.477 304 E N 0.321 120.624 120.200 0.171 0.000 2.367 304 E HA 0.525 4.882 4.350 0.013 0.000 0.273 304 E C -1.242 175.427 176.600 0.116 0.000 0.903 304 E CA -0.852 55.635 56.400 0.144 0.000 0.764 304 E CB 2.385 32.173 29.700 0.146 0.000 1.252 304 E HN 0.748 nan 8.360 nan 0.000 0.446 305 E N 0.861 121.124 120.200 0.105 0.000 2.369 305 E HA 0.488 4.846 4.350 0.013 0.000 0.270 305 E C -1.466 175.201 176.600 0.111 0.000 0.909 305 E CA -0.808 55.647 56.400 0.090 0.000 0.775 305 E CB 2.403 32.141 29.700 0.064 0.000 1.270 305 E HN 0.277 nan 8.360 nan 0.000 0.445 306 D N -0.192 120.283 120.400 0.124 0.000 2.859 306 D HA 0.312 4.959 4.640 0.013 0.000 0.223 306 D C -1.648 174.693 176.300 0.067 0.000 1.218 306 D CA -0.212 53.898 54.000 0.184 0.000 0.850 306 D CB 2.231 43.231 40.800 0.332 0.000 1.656 306 D HN 0.201 nan 8.370 nan 0.000 0.484 307 S N 1.621 117.371 115.700 0.083 0.000 2.501 307 S HA 0.880 5.358 4.470 0.013 0.000 0.301 307 S C -1.447 173.219 174.600 0.111 0.000 1.096 307 S CA -0.567 57.585 58.200 -0.080 0.000 1.063 307 S CB 0.254 63.464 63.200 0.016 0.000 1.042 307 S HN 0.326 nan 8.310 nan 0.000 0.494 308 F N 1.438 121.426 119.950 0.064 0.000 3.102 308 F HA 0.422 4.957 4.527 0.013 0.000 0.359 308 F C -0.617 175.214 175.800 0.052 0.000 1.243 308 F CA -1.162 56.873 58.000 0.058 0.000 1.215 308 F CB 0.317 39.347 39.000 0.049 0.000 1.549 308 F HN 0.161 nan 8.300 nan 0.000 0.657 309 K N 4.062 124.539 120.400 0.128 0.000 2.339 309 K HA 0.282 4.610 4.320 0.013 0.000 0.286 309 K C 0.235 176.891 176.600 0.092 0.000 1.050 309 K CA -0.129 56.193 56.287 0.058 0.000 0.956 309 K CB 1.292 33.810 32.500 0.030 0.000 0.990 309 K HN 0.897 nan 8.250 nan 0.000 0.475 310 K N -0.080 120.362 120.400 0.070 0.000 4.378 310 K HA -0.298 4.030 4.320 0.013 0.000 0.416 310 K C 1.444 178.145 176.600 0.168 0.000 0.469 310 K CA 1.865 58.206 56.287 0.090 0.000 1.807 310 K CB -1.880 30.659 32.500 0.065 0.000 0.965 310 K HN 0.667 nan 8.250 nan 0.000 0.530 311 C N 1.603 121.072 119.300 0.282 0.000 2.397 311 C HA -0.092 4.376 4.460 0.013 0.000 0.286 311 C C 1.537 176.719 174.990 0.319 0.000 1.308 311 C CA 1.111 60.322 59.018 0.321 0.000 1.805 311 C CB -0.841 27.118 27.740 0.365 0.000 1.952 311 C HN 0.538 nan 8.230 nan 0.000 0.518 312 S N 0.211 116.203 115.700 0.486 0.000 2.434 312 S HA 0.272 4.750 4.470 0.013 0.000 0.318 312 S C 1.195 175.933 174.600 0.230 0.000 1.062 312 S CA 0.195 58.640 58.200 0.408 0.000 1.116 312 S CB 0.814 64.414 63.200 0.666 0.000 0.977 312 S HN 0.597 nan 8.310 nan 0.000 0.480 313 S N 3.941 119.737 115.700 0.159 0.000 2.442 313 S HA -0.047 4.431 4.470 0.013 0.000 0.236 313 S C 0.410 175.090 174.600 0.132 0.000 1.007 313 S CA 1.230 59.500 58.200 0.117 0.000 0.965 313 S CB -0.732 62.517 63.200 0.081 0.000 0.773 313 S HN 0.937 nan 8.310 nan 0.000 0.504 314 E N -1.615 118.708 120.200 0.204 0.000 2.613 314 E HA -0.070 4.288 4.350 0.013 0.000 0.307 314 E C 0.135 176.907 176.600 0.286 0.000 0.978 314 E CA 0.392 56.957 56.400 0.274 0.000 0.929 314 E CB -1.917 27.862 29.700 0.132 0.000 1.402 314 E HN 0.811 nan 8.360 nan 0.000 0.399 315 V N -2.354 117.687 119.914 0.212 0.000 5.720 315 V HA 0.248 4.376 4.120 0.013 0.000 0.105 315 V C 1.122 177.221 176.094 0.009 0.000 1.146 315 V CA 0.570 62.930 62.300 0.101 0.000 0.767 315 V CB -0.457 31.413 31.823 0.079 0.000 0.958 315 V HN 0.112 nan 8.190 nan 0.000 0.697 316 E N 0.844 121.055 120.200 0.019 0.000 2.381 316 E HA 0.631 4.989 4.350 0.013 0.000 0.198 316 E C 0.511 177.087 176.600 -0.039 0.000 1.204 316 E CA 1.066 57.457 56.400 -0.016 0.000 0.998 316 E CB -0.799 28.896 29.700 -0.007 0.000 1.080 316 E HN 2.501 nan 8.360 nan 0.000 0.481 317 A N 0.366 123.154 122.820 -0.053 0.000 2.872 317 A HA 0.576 4.904 4.320 0.013 0.000 0.305 317 A C 0.473 177.949 177.584 -0.179 0.000 1.171 317 A CA 0.164 52.162 52.037 -0.065 0.000 0.782 317 A CB 0.455 19.479 19.000 0.040 0.000 1.329 317 A HN 0.250 nan 8.150 nan 0.000 0.432 318 K N 0.919 121.202 120.400 -0.194 0.000 2.770 318 K HA 0.105 4.433 4.320 0.013 0.000 0.195 318 K C 1.043 177.565 176.600 -0.129 0.000 1.515 318 K CA 0.691 56.827 56.287 -0.251 0.000 1.199 318 K CB -0.140 32.201 32.500 -0.266 0.000 1.681 318 K HN 0.350 nan 8.250 nan 0.000 0.586 319 N N 0.948 119.587 118.700 -0.101 0.000 2.184 319 N HA -0.151 4.596 4.740 0.013 0.000 0.190 319 N C 1.245 176.726 175.510 -0.049 0.000 1.011 319 N CA 1.499 54.508 53.050 -0.067 0.000 0.867 319 N CB 0.174 38.621 38.487 -0.067 0.000 0.993 319 N HN 0.109 nan 8.380 nan 0.000 0.433 320 K N 0.440 120.810 120.400 -0.050 0.000 2.025 320 K HA 0.027 4.355 4.320 0.013 0.000 0.207 320 K C 1.909 178.528 176.600 0.033 0.000 1.049 320 K CA 0.787 57.070 56.287 -0.008 0.000 0.933 320 K CB -0.568 31.938 32.500 0.011 0.000 0.714 320 K HN 0.320 nan 8.250 nan 0.000 0.438 321 I N 1.312 121.890 120.570 0.014 0.000 2.361 321 I HA -0.257 3.921 4.170 0.013 0.000 0.251 321 I C 1.971 178.099 176.117 0.017 0.000 1.133 321 I CA 1.184 62.497 61.300 0.022 0.000 1.413 321 I CB -0.125 37.865 38.000 -0.016 0.000 1.073 321 I HN 0.278 nan 8.210 nan 0.000 0.424 322 E N 0.433 120.630 120.200 -0.005 0.000 2.077 322 E HA -0.228 4.130 4.350 0.013 0.000 0.193 322 E C 2.025 178.638 176.600 0.022 0.000 0.989 322 E CA 1.012 57.414 56.400 0.005 0.000 0.800 322 E CB -0.119 29.572 29.700 -0.015 0.000 0.746 322 E HN 0.513 nan 8.360 nan 0.000 0.452 323 E N 0.923 121.135 120.200 0.020 0.000 2.038 323 E HA -0.192 4.166 4.350 0.013 0.000 0.195 323 E C 2.361 178.995 176.600 0.056 0.000 1.000 323 E CA 0.850 57.269 56.400 0.031 0.000 0.803 323 E CB -0.188 29.527 29.700 0.025 0.000 0.750 323 E HN 0.226 nan 8.360 nan 0.000 0.448 324 L N 0.513 121.778 121.223 0.071 0.000 2.013 324 L HA -0.262 4.086 4.340 0.013 0.000 0.212 324 L C 2.668 179.608 176.870 0.117 0.000 1.073 324 L CA 0.824 55.722 54.840 0.097 0.000 0.753 324 L CB -0.503 41.618 42.059 0.103 0.000 0.890 324 L HN 0.172 nan 8.230 nan 0.000 0.432 325 L N -0.087 121.202 121.223 0.111 0.000 1.994 325 L HA -0.189 4.159 4.340 0.013 0.000 0.208 325 L C 2.723 179.662 176.870 0.115 0.000 1.071 325 L CA 2.084 57.014 54.840 0.149 0.000 0.745 325 L CB -0.879 41.252 42.059 0.119 0.000 0.892 325 L HN 0.201 nan 8.230 nan 0.000 0.431 326 A N -1.890 120.971 122.820 0.069 0.000 1.903 326 A HA -0.308 4.020 4.320 0.013 0.000 0.219 326 A C 2.566 180.171 177.584 0.036 0.000 1.191 326 A CA 2.440 54.500 52.037 0.040 0.000 0.638 326 A CB -1.218 17.796 19.000 0.025 0.000 0.823 326 A HN 0.506 nan 8.150 nan 0.000 0.451 327 S N -0.934 114.797 115.700 0.052 0.000 2.371 327 S HA -0.028 4.450 4.470 0.013 0.000 0.224 327 S C 1.935 176.573 174.600 0.063 0.000 1.029 327 S CA 1.172 59.403 58.200 0.051 0.000 0.978 327 S CB -0.464 62.773 63.200 0.062 0.000 0.833 327 S HN 0.475 nan 8.310 nan 0.000 0.466 328 L N 0.789 122.078 121.223 0.110 0.000 2.012 328 L HA -0.145 4.203 4.340 0.013 0.000 0.210 328 L C 2.369 179.213 176.870 -0.042 0.000 1.073 328 L CA 0.937 55.852 54.840 0.126 0.000 0.748 328 L CB -0.534 41.717 42.059 0.321 0.000 0.891 328 L HN 0.315 nan 8.230 nan 0.000 0.431 329 L N 0.045 121.233 121.223 -0.060 0.000 2.021 329 L HA -0.323 4.025 4.340 0.013 0.000 0.215 329 L C 2.377 179.146 176.870 -0.168 0.000 1.074 329 L CA 1.840 56.576 54.840 -0.172 0.000 0.760 329 L CB -0.984 41.024 42.059 -0.085 0.000 0.889 329 L HN 0.369 nan 8.230 nan 0.000 0.433 330 N N -0.773 117.872 118.700 -0.092 0.000 2.149 330 N HA -0.198 4.550 4.740 0.013 0.000 0.188 330 N C 2.021 177.476 175.510 -0.091 0.000 1.019 330 N CA 1.085 54.089 53.050 -0.077 0.000 0.857 330 N CB 0.134 38.599 38.487 -0.037 0.000 0.997 330 N HN 0.368 nan 8.380 nan 0.000 0.426 331 R N 0.252 120.699 120.500 -0.087 0.000 2.057 331 R HA -0.008 4.340 4.340 0.013 0.000 0.229 331 R C 2.295 178.441 176.300 -0.255 0.000 1.136 331 R CA 0.711 56.773 56.100 -0.065 0.000 0.952 331 R CB -0.614 29.733 30.300 0.080 0.000 0.848 331 R HN 0.060 nan 8.270 nan 0.000 0.430 332 V N 1.202 120.825 119.914 -0.485 0.000 2.392 332 V HA -0.342 3.786 4.120 0.013 0.000 0.249 332 V C 2.633 178.454 176.094 -0.455 0.000 1.059 332 V CA 1.778 63.623 62.300 -0.758 0.000 1.051 332 V CB -0.407 30.883 31.823 -0.889 0.000 0.658 332 V HN 0.548 nan 8.190 nan 0.000 0.455 333 C N -0.129 118.983 119.300 -0.315 0.000 2.550 333 C HA -0.247 4.220 4.460 0.013 0.000 0.287 333 C C 2.860 177.754 174.990 -0.159 0.000 1.210 333 C CA 1.709 60.604 59.018 -0.204 0.000 1.776 333 C CB -1.223 26.427 27.740 -0.151 0.000 2.032 333 C HN 0.612 nan 8.230 nan 0.000 0.439 334 Q N 0.363 120.088 119.800 -0.124 0.000 2.362 334 Q HA -0.300 4.048 4.340 0.013 0.000 0.216 334 Q C 1.550 177.504 176.000 -0.077 0.000 1.002 334 Q CA 2.636 58.390 55.803 -0.083 0.000 0.937 334 Q CB -0.914 27.789 28.738 -0.059 0.000 0.937 334 Q HN 0.902 nan 8.270 nan 0.000 0.424 335 D N -1.554 118.778 120.400 -0.113 0.000 2.117 335 D HA -0.112 4.536 4.640 0.013 0.000 0.198 335 D C 1.415 177.683 176.300 -0.054 0.000 0.982 335 D CA 2.358 56.316 54.000 -0.069 0.000 0.828 335 D CB -0.149 40.588 40.800 -0.104 0.000 0.967 335 D HN 0.372 nan 8.370 nan 0.000 0.464 336 G N -0.718 108.036 108.800 -0.077 0.000 2.254 336 G HA2 -0.269 3.699 3.960 0.013 0.000 0.225 336 G HA3 -0.269 3.699 3.960 0.013 0.000 0.225 336 G C 0.371 175.248 174.900 -0.039 0.000 1.003 336 G CA 0.218 45.288 45.100 -0.051 0.000 0.622 336 G HN 0.532 nan 8.290 nan 0.000 0.507 337 R N 0.502 120.979 120.500 -0.038 0.000 2.691 337 R HA 0.813 5.160 4.340 0.013 0.000 0.259 337 R C 0.075 176.343 176.300 -0.052 0.000 1.048 337 R CA 0.128 56.221 56.100 -0.011 0.000 1.086 337 R CB 0.780 31.099 30.300 0.031 0.000 1.166 337 R HN 0.571 nan 8.270 nan 0.000 0.526 338 K N 1.276 121.677 120.400 0.001 0.000 2.375 338 K HA 0.540 4.868 4.320 0.013 0.000 0.249 338 K C -2.808 173.854 176.600 0.103 0.000 0.942 338 K CA -2.109 54.162 56.287 -0.027 0.000 0.806 338 K CB 1.185 33.657 32.500 -0.046 0.000 1.227 338 K HN 0.551 nan 8.250 nan 0.000 0.430 339 P HA 0.385 nan 4.420 nan 0.000 0.282 339 P C -0.585 176.867 177.300 0.253 0.000 1.249 339 P CA -0.057 63.172 63.100 0.217 0.000 0.806 339 P CB 0.753 32.601 31.700 0.247 0.000 0.984 340 H N -0.534 118.603 119.070 0.113 0.000 2.893 340 H HA 0.221 4.785 4.556 0.013 0.000 0.270 340 H C -0.154 175.232 175.328 0.096 0.000 1.095 340 H CA 0.067 56.169 56.048 0.090 0.000 1.186 340 H CB 1.028 30.827 29.762 0.063 0.000 1.562 340 H HN 0.374 nan 8.280 nan 0.000 0.536 341 T N 1.096 115.787 114.554 0.227 0.000 2.903 341 T HA 0.369 4.727 4.350 0.013 0.000 0.299 341 T C -0.964 173.800 174.700 0.108 0.000 1.093 341 T CA -0.521 61.664 62.100 0.141 0.000 1.002 341 T CB 3.064 72.000 68.868 0.113 0.000 1.127 341 T HN -0.067 nan 8.240 nan 0.000 0.488 342 V N 1.968 121.879 119.914 -0.005 0.000 2.876 342 V HA 0.847 4.975 4.120 0.013 0.000 0.312 342 V C -1.138 174.879 176.094 -0.129 0.000 1.085 342 V CA -0.818 61.364 62.300 -0.196 0.000 0.945 342 V CB 2.004 33.625 31.823 -0.337 0.000 1.017 342 V HN 0.827 nan 8.190 nan 0.000 0.428 343 R N 4.204 124.606 120.500 -0.163 0.000 2.725 343 R HA 0.653 5.001 4.340 0.013 0.000 0.277 343 R C -2.329 173.926 176.300 -0.075 0.000 0.987 343 R CA -0.737 55.317 56.100 -0.077 0.000 0.901 343 R CB 2.022 32.302 30.300 -0.033 0.000 1.207 343 R HN 0.627 nan 8.270 nan 0.000 0.463 344 L N 4.348 125.554 121.223 -0.027 0.000 2.313 344 L HA 0.510 4.858 4.340 0.013 0.000 0.283 344 L C -0.889 175.987 176.870 0.010 0.000 1.013 344 L CA -0.335 54.511 54.840 0.009 0.000 0.816 344 L CB 1.735 43.826 42.059 0.052 0.000 1.236 344 L HN 0.524 nan 8.230 nan 0.000 0.419 345 I N 4.946 125.527 120.570 0.018 0.000 2.493 345 I HA 0.595 4.773 4.170 0.013 0.000 0.298 345 I C -0.240 175.881 176.117 0.006 0.000 0.998 345 I CA -0.392 60.912 61.300 0.006 0.000 1.137 345 I CB 1.768 39.772 38.000 0.007 0.000 1.310 345 I HN 0.475 nan 8.210 nan 0.000 0.445 346 I N 2.303 122.861 120.570 -0.020 0.000 2.969 346 I HA 0.693 4.871 4.170 0.013 0.000 0.307 346 I C -1.100 174.987 176.117 -0.050 0.000 1.149 346 I CA -0.866 60.412 61.300 -0.036 0.000 1.008 346 I CB 2.266 40.228 38.000 -0.064 0.000 1.232 346 I HN 0.548 nan 8.210 nan 0.000 0.435 347 R N 3.951 124.410 120.500 -0.068 0.000 2.513 347 R HA 0.599 4.947 4.340 0.013 0.000 0.301 347 R C -1.152 175.109 176.300 -0.066 0.000 0.968 347 R CA -0.675 55.386 56.100 -0.065 0.000 0.872 347 R CB 2.021 32.277 30.300 -0.073 0.000 1.177 347 R HN 0.868 nan 8.270 nan 0.000 0.444 348 R N 1.323 121.793 120.500 -0.049 0.000 2.700 348 R HA 0.613 4.960 4.340 0.013 0.000 0.253 348 R C -0.845 175.437 176.300 -0.030 0.000 1.091 348 R CA -0.078 55.999 56.100 -0.039 0.000 1.104 348 R CB 1.318 31.596 30.300 -0.037 0.000 1.202 348 R HN 0.591 nan 8.270 nan 0.000 0.532 349 Y N -1.830 118.458 120.300 -0.020 0.000 2.558 349 Y HA 0.566 5.124 4.550 0.013 0.000 0.333 349 Y C -0.032 175.862 175.900 -0.009 0.000 1.125 349 Y CA -0.274 57.817 58.100 -0.016 0.000 1.039 349 Y CB 1.270 39.720 38.460 -0.017 0.000 1.331 349 Y HN 0.792 nan 8.280 nan 0.000 0.456 350 S N -0.533 115.161 115.700 -0.009 0.000 2.227 350 S HA 0.743 5.221 4.470 0.013 0.000 0.267 350 S C 0.568 175.163 174.600 -0.009 0.000 0.987 350 S CA 1.254 59.450 58.200 -0.007 0.000 1.448 350 S CB -0.409 62.787 63.200 -0.006 0.000 1.118 350 S HN 2.728 nan 8.310 nan 0.000 0.555 351 S N -0.809 114.885 115.700 -0.010 0.000 2.627 351 S HA 0.690 5.168 4.470 0.013 0.000 0.268 351 S C -0.310 174.285 174.600 -0.010 0.000 1.130 351 S CA 0.677 58.870 58.200 -0.011 0.000 0.819 351 S CB -0.126 63.069 63.200 -0.008 0.000 1.100 351 S HN 1.218 nan 8.310 nan 0.000 0.465 352 E N -0.094 120.101 120.200 -0.009 0.000 2.511 352 E HA 0.582 4.940 4.350 0.013 0.000 0.214 352 E C 0.309 176.911 176.600 0.004 0.000 1.062 352 E CA 0.076 56.473 56.400 -0.005 0.000 1.213 352 E CB -0.628 29.066 29.700 -0.011 0.000 1.214 352 E HN 1.403 nan 8.360 nan 0.000 0.441 353 K N 0.117 120.520 120.400 0.005 0.000 2.307 353 K HA 0.471 4.799 4.320 0.013 0.000 0.285 353 K C 1.138 177.751 176.600 0.023 0.000 1.073 353 K CA 1.571 57.866 56.287 0.013 0.000 0.996 353 K CB -2.141 30.363 32.500 0.006 0.000 0.994 353 K HN 1.900 nan 8.250 nan 0.000 0.452 354 H N -2.349 116.748 119.070 0.045 0.000 1.452 354 H HA -0.172 4.392 4.556 0.013 0.000 0.090 354 H C 1.076 176.441 175.328 0.061 0.000 0.602 354 H CA 3.095 59.189 56.048 0.076 0.000 1.901 354 H CB -1.740 28.060 29.762 0.063 0.000 2.257 354 H HN 2.391 nan 8.280 nan 0.000 0.961 355 Y N -0.841 119.482 120.300 0.038 0.000 2.609 355 Y HA 0.714 5.271 4.550 0.013 0.000 0.342 355 Y C 1.491 177.396 175.900 0.008 0.000 1.058 355 Y CA -0.215 57.901 58.100 0.027 0.000 1.055 355 Y CB 1.068 39.549 38.460 0.035 0.000 1.292 355 Y HN 2.639 nan 8.280 nan 0.000 0.476 356 G N 2.070 110.872 108.800 0.003 0.000 2.194 356 G HA2 0.424 4.392 3.960 0.013 0.000 0.178 356 G HA3 0.424 4.392 3.960 0.013 0.000 0.178 356 G C -1.056 173.836 174.900 -0.013 0.000 2.173 356 G CA -0.746 44.350 45.100 -0.006 0.000 1.042 356 G HN 0.983 nan 8.290 nan 0.000 0.588 357 R N 0.537 121.029 120.500 -0.013 0.000 2.810 357 R HA 0.866 5.214 4.340 0.013 0.000 0.245 357 R C -0.365 175.922 176.300 -0.022 0.000 1.168 357 R CA -0.903 55.185 56.100 -0.020 0.000 1.096 357 R CB 1.707 31.997 30.300 -0.015 0.000 1.259 357 R HN 0.379 nan 8.270 nan 0.000 0.518 358 E N 0.196 120.379 120.200 -0.028 0.000 2.292 358 E HA 0.303 4.660 4.350 0.013 0.000 0.272 358 E C -1.529 175.054 176.600 -0.028 0.000 0.881 358 E CA -0.650 55.731 56.400 -0.031 0.000 0.754 358 E CB 2.458 32.131 29.700 -0.045 0.000 1.201 358 E HN 0.635 nan 8.360 nan 0.000 0.425 359 S N 2.773 118.460 115.700 -0.022 0.000 2.538 359 S HA 0.651 5.129 4.470 0.013 0.000 0.288 359 S C -0.624 173.967 174.600 -0.016 0.000 1.108 359 S CA -1.207 56.984 58.200 -0.015 0.000 0.971 359 S CB 1.705 64.901 63.200 -0.006 0.000 1.041 359 S HN 0.303 nan 8.310 nan 0.000 0.483 360 R N 2.316 122.807 120.500 -0.014 0.000 2.534 360 R HA 0.487 4.834 4.340 0.013 0.000 0.301 360 R C -0.523 175.775 176.300 -0.005 0.000 0.961 360 R CA -0.484 55.611 56.100 -0.008 0.000 0.871 360 R CB 1.725 32.019 30.300 -0.009 0.000 1.170 360 R HN 0.963 nan 8.270 nan 0.000 0.446 361 Q N 1.335 121.134 119.800 -0.001 0.000 2.399 361 Q HA 0.742 5.090 4.340 0.013 0.000 0.276 361 Q C -0.819 175.186 176.000 0.008 0.000 1.098 361 Q CA -0.817 54.986 55.803 0.000 0.000 0.827 361 Q CB 2.319 31.060 28.738 0.006 0.000 1.386 361 Q HN 0.810 nan 8.270 nan 0.000 0.443 362 C N -1.230 118.076 119.300 0.009 0.000 3.173 362 C HA 0.754 5.222 4.460 0.013 0.000 0.310 362 C C -2.808 172.200 174.990 0.030 0.000 1.306 362 C CA -1.874 57.156 59.018 0.019 0.000 1.426 362 C CB 1.152 28.902 27.740 0.017 0.000 1.800 362 C HN 0.770 nan 8.230 nan 0.000 0.470 363 P HA 0.351 nan 4.420 nan 0.000 0.271 363 P C -0.705 176.622 177.300 0.045 0.000 1.233 363 P CA 0.016 63.151 63.100 0.058 0.000 0.789 363 P CB 0.376 32.113 31.700 0.062 0.000 0.951 364 I N 2.227 122.826 120.570 0.049 0.000 2.336 364 I HA 0.243 4.421 4.170 0.013 0.000 0.292 364 I C -1.981 174.137 176.117 0.001 0.000 0.991 364 I CA -2.433 58.888 61.300 0.034 0.000 1.227 364 I CB 1.163 39.195 38.000 0.053 0.000 1.366 364 I HN 0.178 nan 8.210 nan 0.000 0.466 365 P HA 0.001 nan 4.420 nan 0.000 0.266 365 P C 0.573 177.852 177.300 -0.036 0.000 1.195 365 P CA -0.029 63.067 63.100 -0.008 0.000 0.768 365 P CB 0.600 32.300 31.700 0.000 0.000 0.838 366 S N 0.322 115.997 115.700 -0.041 0.000 2.453 366 S HA -0.182 4.296 4.470 0.013 0.000 0.231 366 S C 1.987 176.556 174.600 -0.052 0.000 1.005 366 S CA 1.204 59.361 58.200 -0.071 0.000 0.949 366 S CB -1.609 61.561 63.200 -0.050 0.000 0.774 366 S HN 0.669 nan 8.310 nan 0.000 0.510 367 H N 1.783 120.835 119.070 -0.030 0.000 2.290 367 H HA 0.013 4.577 4.556 0.013 0.000 0.298 367 H C 2.692 178.002 175.328 -0.029 0.000 1.087 367 H CA 2.418 58.452 56.048 -0.024 0.000 1.291 367 H CB -1.249 28.505 29.762 -0.013 0.000 1.369 367 H HN 0.622 nan 8.280 nan 0.000 0.492 368 V N -0.823 119.074 119.914 -0.027 0.000 2.667 368 V HA -0.065 4.063 4.120 0.013 0.000 0.252 368 V C 2.447 178.517 176.094 -0.040 0.000 1.065 368 V CA 1.615 63.902 62.300 -0.022 0.000 1.083 368 V CB -0.776 31.046 31.823 -0.002 0.000 0.692 368 V HN 0.716 nan 8.190 nan 0.000 0.468 369 I N -0.067 120.462 120.570 -0.068 0.000 2.118 369 I HA -0.214 3.964 4.170 0.013 0.000 0.241 369 I C 2.116 178.180 176.117 -0.088 0.000 1.070 369 I CA 1.588 62.825 61.300 -0.104 0.000 1.327 369 I CB -0.299 37.590 38.000 -0.185 0.000 1.034 369 I HN 0.463 nan 8.210 nan 0.000 0.405 380 M N 1.462 121.065 119.600 0.006 0.000 2.200 380 M HA -0.165 4.323 4.480 0.013 0.000 0.261 380 M C 2.538 178.849 176.300 0.019 0.000 1.074 380 M CA 2.994 58.304 55.300 0.016 0.000 1.098 380 M CB -0.817 31.787 32.600 0.008 0.000 1.268 380 M HN 0.847 nan 8.290 nan 0.000 0.432 381 T N -1.145 113.414 114.554 0.008 0.000 2.699 381 T HA -0.100 4.258 4.350 0.013 0.000 0.268 381 T C -0.947 173.759 174.700 0.010 0.000 1.036 381 T CA 1.415 63.518 62.100 0.005 0.000 1.147 381 T CB -2.232 66.636 68.868 -0.000 0.000 0.862 381 T HN 0.285 nan 8.240 nan 0.000 0.446 382 P HA 0.060 nan 4.420 nan 0.000 0.219 382 P C 1.706 179.021 177.300 0.025 0.000 1.150 382 P CA 0.819 63.928 63.100 0.015 0.000 0.814 382 P CB -0.174 31.533 31.700 0.012 0.000 0.787 383 M N -0.497 119.127 119.600 0.040 0.000 2.132 383 M HA -0.079 4.409 4.480 0.013 0.000 0.263 383 M C 2.225 178.549 176.300 0.040 0.000 1.065 383 M CA 1.160 56.497 55.300 0.061 0.000 1.122 383 M CB -1.611 31.058 32.600 0.116 0.000 1.365 383 M HN -0.192 nan 8.290 nan 0.000 0.411 384 V N 0.658 120.590 119.914 0.029 0.000 2.282 384 V HA -0.306 3.822 4.120 0.013 0.000 0.249 384 V C 2.010 178.105 176.094 0.002 0.000 1.057 384 V CA 2.207 64.513 62.300 0.009 0.000 1.032 384 V CB -0.817 31.005 31.823 -0.001 0.000 0.645 384 V HN 0.344 nan 8.190 nan 0.000 0.447 385 D N -0.256 120.148 120.400 0.007 0.000 2.092 385 D HA -0.158 4.490 4.640 0.013 0.000 0.193 385 D C 2.170 178.479 176.300 0.016 0.000 0.994 385 D CA 1.999 56.004 54.000 0.008 0.000 0.828 385 D CB -0.338 40.467 40.800 0.009 0.000 0.963 385 D HN 0.400 nan 8.370 nan 0.000 0.450 386 I N 0.492 121.074 120.570 0.019 0.000 2.163 386 I HA -0.198 3.980 4.170 0.013 0.000 0.243 386 I C 2.599 178.731 176.117 0.025 0.000 1.085 386 I CA 1.452 62.765 61.300 0.021 0.000 1.347 386 I CB -1.379 36.633 38.000 0.020 0.000 1.044 386 I HN 0.105 nan 8.210 nan 0.000 0.408 387 L N -0.873 120.362 121.223 0.020 0.000 2.012 387 L HA -0.242 4.106 4.340 0.013 0.000 0.210 387 L C 2.794 179.706 176.870 0.069 0.000 1.073 387 L CA 1.472 56.332 54.840 0.032 0.000 0.748 387 L CB -0.783 41.283 42.059 0.012 0.000 0.891 387 L HN 0.440 nan 8.230 nan 0.000 0.431 388 M N 0.385 120.003 119.600 0.030 0.000 2.435 388 M HA -0.179 4.309 4.480 0.013 0.000 0.262 388 M C 2.445 178.813 176.300 0.113 0.000 1.065 388 M CA 1.839 57.157 55.300 0.030 0.000 1.076 388 M CB -1.290 31.285 32.600 -0.040 0.000 1.403 388 M HN 0.319 nan 8.290 nan 0.000 0.454 389 K N 0.088 120.542 120.400 0.090 0.000 2.166 389 K HA 0.134 4.461 4.320 0.013 0.000 0.201 389 K C 1.908 178.565 176.600 0.094 0.000 1.052 389 K CA 0.637 56.976 56.287 0.086 0.000 0.969 389 K CB -1.021 31.509 32.500 0.051 0.000 0.761 389 K HN 0.454 nan 8.250 nan 0.000 0.459 390 L N -0.906 120.370 121.223 0.089 0.000 2.141 390 L HA 0.025 4.373 4.340 0.013 0.000 0.209 390 L C 2.562 179.488 176.870 0.092 0.000 1.094 390 L CA 1.202 56.084 54.840 0.070 0.000 0.763 390 L CB -0.490 41.598 42.059 0.048 0.000 0.908 390 L HN 0.385 nan 8.230 nan 0.000 0.437 391 F N 1.302 121.252 119.950 0.001 0.000 2.043 391 F HA -0.273 4.262 4.527 0.013 0.000 0.297 391 F C 2.723 178.528 175.800 0.008 0.000 1.121 391 F CA 1.724 59.728 58.000 0.008 0.000 1.199 391 F CB -0.075 38.932 39.000 0.013 0.000 0.968 391 F HN -0.152 nan 8.300 nan 0.000 0.478 392 R N -0.012 120.624 120.500 0.227 0.000 2.189 392 R HA -0.151 4.196 4.340 0.013 0.000 0.223 392 R C 2.016 178.326 176.300 0.016 0.000 1.092 392 R CA 1.172 57.348 56.100 0.126 0.000 0.989 392 R CB -0.714 29.672 30.300 0.143 0.000 0.876 392 R HN 0.446 nan 8.270 nan 0.000 0.457 393 N N -0.210 118.495 118.700 0.009 0.000 2.453 393 N HA -0.082 4.666 4.740 0.013 0.000 0.183 393 N C 0.302 175.778 175.510 -0.056 0.000 1.041 393 N CA 0.439 53.480 53.050 -0.016 0.000 0.900 393 N CB 0.268 38.752 38.487 -0.003 0.000 0.961 393 N HN 0.143 nan 8.380 nan 0.000 0.443 405 L N 3.483 124.413 121.223 -0.488 0.000 2.289 405 L HA 0.896 5.244 4.340 0.013 0.000 0.285 405 L C -0.408 176.348 176.870 -0.191 0.000 1.049 405 L CA -0.889 53.727 54.840 -0.374 0.000 0.804 405 L CB 0.642 42.595 42.059 -0.177 0.000 1.195 405 L HN 0.474 nan 8.230 nan 0.000 0.428 406 L N 3.886 125.064 121.223 -0.076 0.000 2.343 406 L HA 0.748 5.096 4.340 0.013 0.000 0.278 406 L C 0.375 177.299 176.870 0.089 0.000 0.996 406 L CA -0.325 54.574 54.840 0.098 0.000 0.831 406 L CB 1.344 43.555 42.059 0.254 0.000 1.232 406 L HN 0.959 nan 8.230 nan 0.000 0.413 407 S N 2.887 118.626 115.700 0.065 0.000 2.542 407 S HA 0.845 5.323 4.470 0.013 0.000 0.293 407 S C -0.601 174.030 174.600 0.052 0.000 1.089 407 S CA -0.701 57.539 58.200 0.067 0.000 0.961 407 S CB 2.443 65.677 63.200 0.057 0.000 1.062 407 S HN 0.152 nan 8.310 nan 0.000 0.483 408 V N 1.348 121.291 119.914 0.049 0.000 2.547 408 V HA 0.647 4.775 4.120 0.013 0.000 0.299 408 V C -0.148 175.946 176.094 0.001 0.000 1.040 408 V CA -0.748 61.544 62.300 -0.014 0.000 0.913 408 V CB 1.225 33.027 31.823 -0.036 0.000 0.992 408 V HN 1.157 nan 8.190 nan 0.000 0.449 409 C N 5.825 125.082 119.300 -0.071 0.000 2.397 409 C HA 0.682 5.150 4.460 0.013 0.000 0.325 409 C C -0.605 174.329 174.990 -0.093 0.000 1.201 409 C CA -0.819 58.209 59.018 0.017 0.000 1.377 409 C CB -0.234 27.538 27.740 0.053 0.000 2.038 409 C HN 0.717 nan 8.230 nan 0.000 0.457 410 F N 5.437 125.480 119.950 0.154 0.000 2.410 410 F HA 0.594 5.129 4.527 0.013 0.000 0.348 410 F C 1.196 177.115 175.800 0.199 0.000 1.106 410 F CA 0.125 58.214 58.000 0.148 0.000 1.163 410 F CB 0.836 39.901 39.000 0.108 0.000 1.129 410 F HN 0.930 nan 8.300 nan 0.000 0.516 411 C N 0.895 120.384 119.300 0.314 0.000 3.295 411 C HA 0.547 5.015 4.460 0.013 0.000 0.370 411 C C 0.254 175.377 174.990 0.223 0.000 1.974 411 C CA -1.296 57.876 59.018 0.258 0.000 1.282 411 C CB 1.318 29.160 27.740 0.169 0.000 2.380 411 C HN 1.004 nan 8.230 nan 0.000 0.443 412 N N 0.039 118.837 118.700 0.163 0.000 2.708 412 N HA -0.137 4.611 4.740 0.013 0.000 0.255 412 N C -0.718 174.870 175.510 0.130 0.000 1.046 412 N CA -0.094 53.027 53.050 0.118 0.000 0.715 412 N CB -0.386 38.172 38.487 0.119 0.000 0.895 412 N HN 0.619 nan 8.380 nan 0.000 0.545 413 L N 0.891 122.199 121.223 0.142 0.000 2.417 413 L HA 0.391 4.739 4.340 0.013 0.000 0.268 413 L C 0.829 177.725 176.870 0.044 0.000 1.158 413 L CA 0.840 55.765 54.840 0.142 0.000 0.819 413 L CB 1.099 43.270 42.059 0.188 0.000 1.112 413 L HN 0.292 nan 8.230 nan 0.000 0.458 414 K N 0.000 120.422 120.400 0.037 0.000 2.780 414 K HA 0.000 4.328 4.320 0.013 0.000 0.191 414 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 414 K CB 0.000 32.356 32.500 -0.240 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543