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 2z80_1_A DATA FIRST_RESID 27 DATA SEQUENCE SLScDRNGIc KGSSGSLNSI PSGLTEAVKS LDLSNNRITY ISNSDLQRCV DATA SEQUENCE NLQALVLTSN GINTIEEDSF SSLGSLEHLD LSYNYLSNLS SSWFKPLSSL DATA SEQUENCE TFLNLLGNPY KTLGETSLFS HLTKLQILRV GNMDTFTKIQ RKDFAGLTFL DATA SEQUENCE EELEIDASDL QSYEPKSLKS IQNVSHLILH MKQHILLLEI FVDVTSSVEC DATA SEQUENCE LELRDTDLDT FHFSXXXXXX TNSLIKKFTF RNVKITDESL FQVMKLLNQI DATA SEQUENCE SGLLELEFSR NQLKSVPDGI FDRLTSLQKI WLHTNPWDcS cPRIDYLSRW DATA SEQUENCE LNKNSQKEQG SAKcSGSGKP VRSIIcP 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.603 174.600 0.004 0.000 1.055 27 S CA 0.000 58.203 58.200 0.005 0.000 1.107 27 S CB 0.000 63.202 63.200 0.003 0.000 0.593 28 L N 2.417 123.642 121.223 0.003 0.000 2.596 28 L HA 0.681 5.009 4.340 -0.020 0.000 0.265 28 L C -1.073 175.797 176.870 -0.001 0.000 0.962 28 L CA 0.101 54.942 54.840 0.002 0.000 0.891 28 L CB 1.615 43.677 42.059 0.004 0.000 1.248 28 L HN 0.756 nan 8.230 nan 0.000 0.410 29 S N 3.576 119.274 115.700 -0.003 0.000 2.451 29 S HA 0.820 5.278 4.470 -0.020 0.000 0.301 29 S C -0.462 174.133 174.600 -0.007 0.000 1.116 29 S CA -0.586 57.611 58.200 -0.005 0.000 1.093 29 S CB 1.174 64.370 63.200 -0.006 0.000 1.017 29 S HN 0.689 nan 8.310 nan 0.000 0.482 30 c N 3.733 122.329 118.600 -0.007 0.000 2.417 30 c HA 0.704 5.261 4.570 -0.020 0.000 0.324 30 c C 0.298 174.382 174.090 -0.010 0.000 1.240 30 c CA -0.746 55.578 56.329 -0.009 0.000 1.632 30 c CB 0.793 43.299 42.510 -0.006 0.000 2.241 30 c HN 1.045 nan 8.230 nan 0.000 0.499 31 D N 1.553 121.946 120.400 -0.013 0.000 2.451 31 D HA 0.173 4.800 4.640 -0.020 0.000 0.259 31 D C 1.215 177.508 176.300 -0.011 0.000 1.201 31 D CA -0.838 53.155 54.000 -0.012 0.000 1.028 31 D CB 0.412 41.202 40.800 -0.016 0.000 1.095 31 D HN 0.673 nan 8.370 nan 0.000 0.539 32 R N -0.142 120.351 120.500 -0.010 0.000 2.193 32 R HA -0.102 4.226 4.340 -0.020 0.000 0.229 32 R C 0.458 176.752 176.300 -0.009 0.000 1.110 32 R CA 1.313 57.408 56.100 -0.009 0.000 0.988 32 R CB -0.863 29.432 30.300 -0.008 0.000 0.871 32 R HN 0.359 nan 8.270 nan 0.000 0.458 33 N N 0.026 118.719 118.700 -0.012 0.000 2.398 33 N HA 0.124 4.852 4.740 -0.020 0.000 0.188 33 N C 0.545 176.047 175.510 -0.014 0.000 1.122 33 N CA 0.664 53.706 53.050 -0.013 0.000 0.866 33 N CB 1.110 39.587 38.487 -0.017 0.000 0.970 33 N HN 0.499 nan 8.380 nan 0.000 0.462 34 G N 0.531 109.323 108.800 -0.013 0.000 2.141 34 G HA2 -0.253 3.695 3.960 -0.020 0.000 0.231 34 G HA3 -0.253 3.695 3.960 -0.020 0.000 0.231 34 G C -0.082 174.808 174.900 -0.017 0.000 0.984 34 G CA -0.441 44.652 45.100 -0.012 0.000 0.660 34 G HN 0.279 nan 8.290 nan 0.000 0.525 35 I N 1.554 122.112 120.570 -0.021 0.000 2.308 35 I HA 0.306 4.464 4.170 -0.020 0.000 0.293 35 I C 0.631 176.734 176.117 -0.023 0.000 1.078 35 I CA -0.620 60.663 61.300 -0.028 0.000 1.292 35 I CB 0.586 38.566 38.000 -0.035 0.000 1.423 35 I HN 0.107 nan 8.210 nan 0.000 0.493 36 c N 6.027 124.614 118.600 -0.021 0.000 2.376 36 c HA 0.557 5.115 4.570 -0.020 0.000 0.335 36 c C 0.191 174.270 174.090 -0.018 0.000 1.229 36 c CA -0.894 55.426 56.329 -0.016 0.000 1.867 36 c CB 0.883 43.388 42.510 -0.009 0.000 2.319 36 c HN 0.670 nan 8.230 nan 0.000 0.515 37 K N 0.758 121.149 120.400 -0.015 0.000 2.427 37 K HA 0.527 4.835 4.320 -0.020 0.000 0.252 37 K C -0.017 176.579 176.600 -0.008 0.000 0.931 37 K CA -0.308 55.971 56.287 -0.014 0.000 0.793 37 K CB 2.040 34.528 32.500 -0.020 0.000 1.211 37 K HN 0.871 nan 8.250 nan 0.000 0.426 38 G N 1.409 110.206 108.800 -0.004 0.000 3.506 38 G HA2 0.060 4.008 3.960 -0.020 0.000 0.268 38 G HA3 0.060 4.008 3.960 -0.020 0.000 0.268 38 G C 0.634 175.533 174.900 -0.001 0.000 0.959 38 G CA -0.298 44.802 45.100 0.001 0.000 1.823 38 G HN 0.580 nan 8.290 nan 0.000 0.615 39 S N 1.015 116.712 115.700 -0.004 0.000 2.434 39 S HA -0.212 4.246 4.470 -0.020 0.000 0.240 39 S C 2.014 176.613 174.600 -0.003 0.000 1.052 39 S CA 1.618 59.815 58.200 -0.005 0.000 1.198 39 S CB -0.424 62.772 63.200 -0.005 0.000 1.124 39 S HN 0.842 nan 8.310 nan 0.000 0.426 40 S N 1.308 117.008 115.700 -0.000 0.000 2.565 40 S HA 0.534 4.992 4.470 -0.020 0.000 0.274 40 S C 0.225 174.828 174.600 0.005 0.000 1.309 40 S CA -0.495 57.706 58.200 0.002 0.000 1.043 40 S CB 1.348 64.549 63.200 0.002 0.000 0.939 40 S HN 0.517 nan 8.310 nan 0.000 0.504 41 G N 0.591 109.395 108.800 0.006 0.000 2.716 41 G HA2 0.409 4.357 3.960 -0.020 0.000 0.296 41 G HA3 0.409 4.357 3.960 -0.020 0.000 0.296 41 G C 0.364 175.271 174.900 0.013 0.000 0.811 41 G CA -0.358 44.748 45.100 0.010 0.000 1.758 41 G HN 0.852 nan 8.290 nan 0.000 0.512 42 S N 1.924 117.632 115.700 0.014 0.000 2.760 42 S HA 0.156 4.614 4.470 -0.020 0.000 0.263 42 S C 0.680 175.291 174.600 0.018 0.000 1.007 42 S CA -0.432 57.777 58.200 0.015 0.000 1.358 42 S CB -0.155 63.052 63.200 0.012 0.000 1.228 42 S HN 0.365 nan 8.310 nan 0.000 0.684 43 L N 3.656 124.890 121.223 0.019 0.000 2.410 43 L HA 0.296 4.624 4.340 -0.020 0.000 0.273 43 L C 0.997 177.884 176.870 0.029 0.000 1.144 43 L CA -0.303 54.550 54.840 0.022 0.000 0.863 43 L CB 0.485 42.557 42.059 0.022 0.000 1.140 43 L HN 0.392 nan 8.230 nan 0.000 0.463 44 N N -0.036 118.681 118.700 0.029 0.000 2.299 44 N HA 0.005 4.732 4.740 -0.020 0.000 0.187 44 N C -0.048 175.488 175.510 0.043 0.000 1.099 44 N CA 0.094 53.165 53.050 0.035 0.000 0.867 44 N CB 0.508 39.011 38.487 0.027 0.000 0.974 44 N HN 0.608 nan 8.380 nan 0.000 0.477 45 S N -1.175 114.550 115.700 0.041 0.000 2.636 45 S HA 0.417 4.874 4.470 -0.020 0.000 0.266 45 S C -0.946 173.680 174.600 0.043 0.000 1.147 45 S CA -1.189 57.042 58.200 0.050 0.000 0.815 45 S CB 0.420 63.648 63.200 0.047 0.000 1.119 45 S HN 0.033 nan 8.310 nan 0.000 0.470 46 I N 2.302 122.900 120.570 0.048 0.000 2.618 46 I HA 0.228 4.386 4.170 -0.020 0.000 0.284 46 I C -2.113 174.024 176.117 0.033 0.000 1.146 46 I CA -1.567 59.757 61.300 0.040 0.000 1.425 46 I CB 0.231 38.259 38.000 0.047 0.000 1.383 46 I HN 0.474 nan 8.210 nan 0.000 0.562 47 P HA -0.025 nan 4.420 nan 0.000 0.265 47 P C -0.515 176.797 177.300 0.021 0.000 1.187 47 P CA -0.040 63.072 63.100 0.020 0.000 0.766 47 P CB 0.399 32.109 31.700 0.016 0.000 0.820 48 S N 1.305 117.015 115.700 0.017 0.000 2.617 48 S HA 0.510 4.968 4.470 -0.020 0.000 0.269 48 S C 1.141 175.750 174.600 0.014 0.000 1.292 48 S CA 0.061 58.271 58.200 0.017 0.000 1.010 48 S CB 0.583 63.791 63.200 0.013 0.000 0.944 48 S HN 0.947 nan 8.310 nan 0.000 0.536 49 G N 0.298 109.107 108.800 0.014 0.000 2.143 49 G HA2 -0.216 3.732 3.960 -0.020 0.000 0.248 49 G HA3 -0.216 3.732 3.960 -0.020 0.000 0.248 49 G C -0.068 174.840 174.900 0.013 0.000 0.991 49 G CA 0.180 45.288 45.100 0.012 0.000 0.689 49 G HN 0.781 nan 8.290 nan 0.000 0.522 50 L N 1.346 122.578 121.223 0.016 0.000 2.453 50 L HA 0.459 4.787 4.340 -0.020 0.000 0.272 50 L C 1.504 178.383 176.870 0.016 0.000 1.182 50 L CA 0.658 55.507 54.840 0.016 0.000 0.858 50 L CB 0.606 42.677 42.059 0.020 0.000 1.120 50 L HN 0.485 nan 8.230 nan 0.000 0.474 51 T N -1.650 112.911 114.554 0.013 0.000 2.844 51 T HA 0.281 4.619 4.350 -0.020 0.000 0.274 51 T C 0.725 175.433 174.700 0.012 0.000 0.991 51 T CA -0.770 61.338 62.100 0.012 0.000 0.983 51 T CB 1.173 70.047 68.868 0.009 0.000 1.310 51 T HN 0.475 nan 8.240 nan 0.000 0.596 52 E N 0.130 120.337 120.200 0.012 0.000 2.409 52 E HA 0.152 4.490 4.350 -0.020 0.000 0.198 52 E C 1.983 178.588 176.600 0.008 0.000 1.024 52 E CA 1.035 57.442 56.400 0.011 0.000 0.861 52 E CB -0.679 29.027 29.700 0.011 0.000 0.788 52 E HN 0.704 nan 8.360 nan 0.000 0.521 53 A N 0.345 123.168 122.820 0.006 0.000 2.067 53 A HA 0.012 4.320 4.320 -0.020 0.000 0.217 53 A C 0.992 178.576 177.584 0.001 0.000 1.156 53 A CA 0.051 52.090 52.037 0.003 0.000 0.683 53 A CB 0.082 19.083 19.000 0.002 0.000 0.808 53 A HN 0.071 nan 8.150 nan 0.000 0.455 54 V N 1.365 121.280 119.914 0.003 0.000 2.450 54 V HA 0.001 4.109 4.120 -0.020 0.000 0.281 54 V C 1.021 177.114 176.094 -0.003 0.000 1.019 54 V CA 0.622 62.922 62.300 -0.000 0.000 1.062 54 V CB 0.580 32.405 31.823 0.004 0.000 0.979 54 V HN 0.480 nan 8.190 nan 0.000 0.477 55 K N 2.343 122.737 120.400 -0.009 0.000 2.348 55 K HA 0.208 4.516 4.320 -0.020 0.000 0.194 55 K C 0.599 177.187 176.600 -0.021 0.000 1.052 55 K CA 0.296 56.575 56.287 -0.013 0.000 1.004 55 K CB 0.758 33.249 32.500 -0.016 0.000 0.873 55 K HN 0.580 nan 8.250 nan 0.000 0.523 56 S N 0.625 116.309 115.700 -0.026 0.000 2.546 56 S HA 0.483 4.941 4.470 -0.020 0.000 0.272 56 S C -2.176 172.405 174.600 -0.030 0.000 1.140 56 S CA -0.802 57.376 58.200 -0.038 0.000 0.920 56 S CB 1.128 64.292 63.200 -0.060 0.000 1.083 56 S HN 0.075 nan 8.310 nan 0.000 0.476 57 L N 4.362 125.568 121.223 -0.027 0.000 2.415 57 L HA 0.630 4.958 4.340 -0.020 0.000 0.268 57 L C -1.431 175.429 176.870 -0.016 0.000 0.984 57 L CA -0.139 54.691 54.840 -0.016 0.000 0.853 57 L CB 1.677 43.734 42.059 -0.003 0.000 1.215 57 L HN 0.686 nan 8.230 nan 0.000 0.419 58 D N 5.403 125.791 120.400 -0.019 0.000 2.460 58 D HA 0.310 4.938 4.640 -0.020 0.000 0.232 58 D C -0.226 176.072 176.300 -0.004 0.000 1.079 58 D CA -0.121 53.869 54.000 -0.016 0.000 0.864 58 D CB 1.003 41.782 40.800 -0.034 0.000 1.048 58 D HN 0.619 nan 8.370 nan 0.000 0.523 59 L N 2.845 124.072 121.223 0.007 0.000 3.110 59 L HA 0.147 4.475 4.340 -0.020 0.000 0.266 59 L C 0.886 177.765 176.870 0.015 0.000 1.257 59 L CA -0.458 54.389 54.840 0.012 0.000 1.038 59 L CB 0.162 42.232 42.059 0.018 0.000 1.395 59 L HN 0.243 nan 8.230 nan 0.000 0.566 60 S N -0.735 114.973 115.700 0.014 0.000 2.573 60 S HA 0.082 4.540 4.470 -0.020 0.000 0.277 60 S C 0.876 175.481 174.600 0.009 0.000 1.346 60 S CA -0.355 57.855 58.200 0.017 0.000 1.034 60 S CB 0.496 63.707 63.200 0.018 0.000 0.879 60 S HN 0.539 nan 8.310 nan 0.000 0.528 61 N N 1.315 120.020 118.700 0.007 0.000 2.758 61 N HA -0.148 4.580 4.740 -0.020 0.000 0.248 61 N C -0.650 174.865 175.510 0.009 0.000 1.076 61 N CA 0.726 53.777 53.050 0.002 0.000 0.696 61 N CB -1.566 36.918 38.487 -0.006 0.000 0.979 61 N HN 0.727 nan 8.380 nan 0.000 0.550 62 N N 0.234 118.943 118.700 0.016 0.000 3.061 62 N HA 0.383 5.111 4.740 -0.020 0.000 0.346 62 N C 0.451 175.981 175.510 0.032 0.000 1.392 62 N CA -0.483 52.581 53.050 0.022 0.000 0.762 62 N CB 0.857 39.358 38.487 0.023 0.000 1.367 62 N HN 0.073 nan 8.380 nan 0.000 0.607 63 R N 0.551 121.074 120.500 0.039 0.000 2.748 63 R HA 0.439 4.767 4.340 -0.020 0.000 0.395 63 R C -0.362 175.976 176.300 0.064 0.000 1.128 63 R CA -0.214 55.919 56.100 0.055 0.000 1.042 63 R CB 0.001 30.332 30.300 0.051 0.000 1.392 63 R HN 0.435 nan 8.270 nan 0.000 0.582 64 I N 1.244 121.850 120.570 0.059 0.000 2.529 64 I HA -0.010 4.148 4.170 -0.020 0.000 0.284 64 I C 1.585 177.756 176.117 0.091 0.000 1.082 64 I CA 0.513 61.854 61.300 0.069 0.000 1.406 64 I CB 1.396 39.429 38.000 0.054 0.000 1.405 64 I HN 0.186 nan 8.210 nan 0.000 0.548 65 T N 1.821 116.447 114.554 0.120 0.000 2.986 65 T HA 0.175 4.513 4.350 -0.020 0.000 0.264 65 T C -0.208 174.604 174.700 0.188 0.000 0.964 65 T CA -0.161 62.031 62.100 0.153 0.000 0.895 65 T CB 0.056 69.021 68.868 0.162 0.000 1.163 65 T HN 0.467 nan 8.240 nan 0.000 0.517 66 Y N 0.436 120.748 120.300 0.020 0.000 2.470 66 Y HA 0.665 5.203 4.550 -0.020 0.000 0.341 66 Y C -1.885 173.999 175.900 -0.027 0.000 1.021 66 Y CA -1.578 56.521 58.100 -0.002 0.000 1.025 66 Y CB 1.681 40.144 38.460 0.005 0.000 1.266 66 Y HN 0.108 nan 8.280 nan 0.000 0.448 67 I N 5.303 125.757 120.570 -0.193 0.000 2.418 67 I HA 0.402 4.560 4.170 -0.020 0.000 0.287 67 I C -0.525 175.513 176.117 -0.131 0.000 1.008 67 I CA -0.635 60.598 61.300 -0.112 0.000 1.104 67 I CB 1.890 39.749 38.000 -0.234 0.000 1.264 67 I HN 0.645 nan 8.210 nan 0.000 0.438 68 S N 3.076 118.824 115.700 0.079 0.000 2.722 68 S HA 0.369 4.827 4.470 -0.020 0.000 0.292 68 S C 0.598 175.197 174.600 -0.002 0.000 1.135 68 S CA -0.719 57.548 58.200 0.112 0.000 1.003 68 S CB 1.518 64.837 63.200 0.198 0.000 1.067 68 S HN 0.680 nan 8.310 nan 0.000 0.546 69 N N 0.987 119.687 118.700 -0.001 0.000 2.137 69 N HA -0.170 4.558 4.740 -0.020 0.000 0.190 69 N C 1.772 177.283 175.510 0.001 0.000 1.017 69 N CA 1.504 54.541 53.050 -0.021 0.000 0.859 69 N CB -0.229 38.256 38.487 -0.004 0.000 1.002 69 N HN 0.789 nan 8.380 nan 0.000 0.428 70 S N 0.030 115.742 115.700 0.019 0.000 2.496 70 S HA -0.001 4.456 4.470 -0.020 0.000 0.224 70 S C 1.206 175.824 174.600 0.029 0.000 0.996 70 S CA 0.427 58.641 58.200 0.024 0.000 0.927 70 S CB 0.131 63.345 63.200 0.023 0.000 0.774 70 S HN 0.104 nan 8.310 nan 0.000 0.524 71 D N 2.458 122.877 120.400 0.033 0.000 2.126 71 D HA -0.081 4.547 4.640 -0.020 0.000 0.190 71 D C 1.258 177.587 176.300 0.047 0.000 1.001 71 D CA 1.322 55.346 54.000 0.041 0.000 0.841 71 D CB -0.220 40.607 40.800 0.045 0.000 0.949 71 D HN 0.448 nan 8.370 nan 0.000 0.446 72 L N 0.339 121.598 121.223 0.060 0.000 3.066 72 L HA 0.212 4.540 4.340 -0.020 0.000 0.265 72 L C 1.774 178.684 176.870 0.067 0.000 1.232 72 L CA -0.144 54.741 54.840 0.074 0.000 1.031 72 L CB 0.283 42.417 42.059 0.125 0.000 1.379 72 L HN -0.113 nan 8.230 nan 0.000 0.563 73 Q N 0.896 120.725 119.800 0.049 0.000 2.234 73 Q HA -0.134 4.194 4.340 -0.020 0.000 0.206 73 Q C 1.811 177.833 176.000 0.037 0.000 0.980 73 Q CA 1.486 57.314 55.803 0.042 0.000 0.869 73 Q CB 0.246 29.002 28.738 0.031 0.000 0.912 73 Q HN 0.483 nan 8.270 nan 0.000 0.436 74 R N -1.453 119.068 120.500 0.034 0.000 2.312 74 R HA 0.164 4.492 4.340 -0.020 0.000 0.205 74 R C 0.484 176.800 176.300 0.027 0.000 0.904 74 R CA -0.093 56.023 56.100 0.027 0.000 1.052 74 R CB 0.537 30.850 30.300 0.022 0.000 1.014 74 R HN 0.141 nan 8.270 nan 0.000 0.503 75 C N 2.613 121.933 119.300 0.033 0.000 3.305 75 C HA 0.063 4.511 4.460 -0.020 0.000 0.566 75 C C 2.143 177.150 174.990 0.029 0.000 1.178 75 C CA -0.622 58.413 59.018 0.029 0.000 1.317 75 C CB -1.677 26.082 27.740 0.031 0.000 1.634 75 C HN 0.339 nan 8.230 nan 0.000 0.643 76 V N -1.294 118.636 119.914 0.027 0.000 3.241 76 V HA -0.033 4.075 4.120 -0.020 0.000 0.269 76 V C 1.246 177.353 176.094 0.022 0.000 1.151 76 V CA 1.764 64.080 62.300 0.028 0.000 1.158 76 V CB -0.541 31.297 31.823 0.025 0.000 0.764 76 V HN 0.723 nan 8.190 nan 0.000 0.508 77 N N 0.226 118.936 118.700 0.017 0.000 2.177 77 N HA 0.280 5.008 4.740 -0.020 0.000 0.218 77 N C 0.169 175.685 175.510 0.008 0.000 1.182 77 N CA -0.244 52.814 53.050 0.012 0.000 0.882 77 N CB 1.064 39.556 38.487 0.009 0.000 1.052 77 N HN 0.449 nan 8.380 nan 0.000 0.519 78 L N 1.852 123.081 121.223 0.010 0.000 2.477 78 L HA 0.019 4.347 4.340 -0.020 0.000 0.272 78 L C 1.223 178.095 176.870 0.002 0.000 1.157 78 L CA 0.768 55.610 54.840 0.002 0.000 0.889 78 L CB 0.621 42.681 42.059 0.002 0.000 1.158 78 L HN 0.056 nan 8.230 nan 0.000 0.473 79 Q N 4.017 123.816 119.800 -0.002 0.000 2.392 79 Q HA 0.424 4.752 4.340 -0.020 0.000 0.219 79 Q C -0.224 175.784 176.000 0.015 0.000 0.895 79 Q CA 0.437 56.244 55.803 0.006 0.000 0.929 79 Q CB 0.677 29.413 28.738 -0.003 0.000 1.077 79 Q HN 0.771 nan 8.270 nan 0.000 0.532 80 A N 1.131 123.948 122.820 -0.006 0.000 2.427 80 A HA 0.609 4.917 4.320 -0.020 0.000 0.298 80 A C -1.854 175.732 177.584 0.002 0.000 1.036 80 A CA -0.536 51.505 52.037 0.006 0.000 0.701 80 A CB 1.420 20.349 19.000 -0.118 0.000 1.250 80 A HN 0.119 nan 8.150 nan 0.000 0.412 81 L N 3.086 124.336 121.223 0.045 0.000 2.404 81 L HA 0.734 5.062 4.340 -0.020 0.000 0.272 81 L C -1.489 175.422 176.870 0.068 0.000 0.980 81 L CA -0.364 54.480 54.840 0.008 0.000 0.836 81 L CB 1.871 43.880 42.059 -0.084 0.000 1.238 81 L HN 0.424 nan 8.230 nan 0.000 0.408 82 V N 7.195 127.140 119.914 0.052 0.000 2.376 82 V HA 0.398 4.506 4.120 -0.020 0.000 0.287 82 V C 0.313 176.437 176.094 0.051 0.000 1.015 82 V CA -0.214 62.133 62.300 0.079 0.000 0.834 82 V CB 1.505 33.360 31.823 0.053 0.000 1.001 82 V HN 0.721 nan 8.190 nan 0.000 0.428 83 L N 3.308 124.567 121.223 0.059 0.000 3.202 83 L HA 0.241 4.569 4.340 -0.020 0.000 0.278 83 L C 0.773 177.673 176.870 0.051 0.000 1.268 83 L CA -0.071 54.796 54.840 0.044 0.000 1.034 83 L CB 0.737 42.818 42.059 0.036 0.000 1.407 83 L HN 0.622 nan 8.230 nan 0.000 0.581 84 T N -0.086 114.512 114.554 0.072 0.000 2.946 84 T HA -0.016 4.321 4.350 -0.020 0.000 0.312 84 T C 1.010 175.746 174.700 0.060 0.000 1.066 84 T CA 0.314 62.471 62.100 0.095 0.000 1.138 84 T CB 0.579 69.517 68.868 0.116 0.000 1.014 84 T HN 0.364 nan 8.240 nan 0.000 0.544 85 S N 2.379 118.123 115.700 0.072 0.000 3.628 85 S HA -0.147 4.311 4.470 -0.020 0.000 0.373 85 S C 0.406 174.996 174.600 -0.016 0.000 0.968 85 S CA 0.262 58.469 58.200 0.012 0.000 1.215 85 S CB -1.268 61.920 63.200 -0.020 0.000 0.912 85 S HN 0.768 nan 8.310 nan 0.000 0.495 86 N N -0.279 118.402 118.700 -0.031 0.000 2.989 86 N HA 0.618 5.346 4.740 -0.020 0.000 0.338 86 N C 0.883 176.360 175.510 -0.055 0.000 1.369 86 N CA -0.114 52.930 53.050 -0.011 0.000 0.794 86 N CB 1.271 39.766 38.487 0.013 0.000 1.359 86 N HN 0.324 nan 8.380 nan 0.000 0.609 87 G N 0.339 109.165 108.800 0.045 0.000 4.044 87 G HA2 0.297 4.245 3.960 -0.020 0.000 0.297 87 G HA3 0.297 4.245 3.960 -0.020 0.000 0.297 87 G C 0.204 175.243 174.900 0.232 0.000 1.101 87 G CA -0.208 44.999 45.100 0.180 0.000 0.884 87 G HN 0.383 nan 8.290 nan 0.000 0.538 88 I N 1.793 122.418 120.570 0.092 0.000 2.662 88 I HA -0.018 4.140 4.170 -0.020 0.000 0.285 88 I C 1.006 177.204 176.117 0.134 0.000 1.161 88 I CA -0.016 61.332 61.300 0.081 0.000 1.415 88 I CB 0.834 38.833 38.000 -0.002 0.000 1.385 88 I HN 0.357 nan 8.210 nan 0.000 0.552 89 N N 2.380 121.163 118.700 0.138 0.000 2.166 89 N HA 0.083 4.811 4.740 -0.020 0.000 0.213 89 N C -0.294 175.265 175.510 0.083 0.000 1.222 89 N CA -0.233 52.913 53.050 0.160 0.000 0.900 89 N CB 0.942 39.536 38.487 0.178 0.000 1.055 89 N HN 0.434 nan 8.380 nan 0.000 0.515 90 T N 0.760 115.287 114.554 -0.045 0.000 3.032 90 T HA 0.485 4.823 4.350 -0.020 0.000 0.312 90 T C -1.202 173.214 174.700 -0.473 0.000 1.078 90 T CA -0.407 61.567 62.100 -0.209 0.000 1.028 90 T CB 1.647 70.328 68.868 -0.310 0.000 1.091 90 T HN 0.049 nan 8.240 nan 0.000 0.457 91 I N 2.573 122.934 120.570 -0.348 0.000 2.468 91 I HA 0.275 4.433 4.170 -0.020 0.000 0.284 91 I C 0.337 176.299 176.117 -0.258 0.000 1.038 91 I CA -0.792 60.179 61.300 -0.548 0.000 1.083 91 I CB 1.838 39.154 38.000 -1.139 0.000 1.223 91 I HN 0.556 nan 8.210 nan 0.000 0.443 92 E N 4.811 124.817 120.200 -0.323 0.000 2.442 92 E HA -0.074 4.264 4.350 -0.020 0.000 0.262 92 E C 0.934 177.514 176.600 -0.033 0.000 1.004 92 E CA 0.143 56.472 56.400 -0.117 0.000 0.928 92 E CB 1.041 30.696 29.700 -0.075 0.000 0.937 92 E HN 0.606 nan 8.360 nan 0.000 0.446 93 E N 2.282 122.506 120.200 0.041 0.000 2.113 93 E HA -0.295 4.043 4.350 -0.020 0.000 0.210 93 E C 0.265 176.876 176.600 0.018 0.000 1.040 93 E CA 1.850 58.275 56.400 0.041 0.000 0.847 93 E CB 0.159 29.850 29.700 -0.014 0.000 0.755 93 E HN 0.442 nan 8.360 nan 0.000 0.459 94 D N -0.514 119.865 120.400 -0.035 0.000 2.491 94 D HA 0.097 4.725 4.640 -0.020 0.000 0.228 94 D C 0.875 177.116 176.300 -0.099 0.000 1.183 94 D CA 0.025 54.001 54.000 -0.041 0.000 0.827 94 D CB 0.674 41.467 40.800 -0.013 0.000 0.989 94 D HN 0.029 nan 8.370 nan 0.000 0.494 95 S N 0.115 115.654 115.700 -0.267 0.000 2.419 95 S HA -0.126 4.332 4.470 -0.020 0.000 0.235 95 S C 1.012 175.498 174.600 -0.191 0.000 1.019 95 S CA 0.825 58.802 58.200 -0.372 0.000 0.982 95 S CB -0.073 62.670 63.200 -0.762 0.000 0.789 95 S HN 0.276 nan 8.310 nan 0.000 0.490 96 F N 1.208 121.133 119.950 -0.041 0.000 2.639 96 F HA 0.280 4.796 4.527 -0.018 0.000 0.302 96 F C 2.047 177.854 175.800 0.012 0.000 1.097 96 F CA -0.823 57.164 58.000 -0.021 0.000 1.294 96 F CB -1.167 37.815 39.000 -0.030 0.000 1.027 96 F HN 0.135 nan 8.300 nan 0.000 0.550 97 S N -0.723 115.065 115.700 0.148 0.000 2.387 97 S HA -0.213 4.245 4.470 -0.020 0.000 0.230 97 S C 1.896 176.552 174.600 0.093 0.000 1.035 97 S CA 1.915 60.176 58.200 0.101 0.000 1.014 97 S CB -0.747 62.487 63.200 0.055 0.000 0.836 97 S HN 0.246 nan 8.310 nan 0.000 0.466 98 S N 1.478 117.233 115.700 0.092 0.000 2.593 98 S HA 0.343 4.801 4.470 -0.020 0.000 0.217 98 S C 0.795 175.438 174.600 0.071 0.000 0.966 98 S CA 0.034 58.276 58.200 0.070 0.000 0.914 98 S CB -0.338 62.898 63.200 0.059 0.000 0.776 98 S HN 0.483 nan 8.310 nan 0.000 0.523 99 L N 1.989 123.268 121.223 0.093 0.000 2.955 99 L HA 0.240 4.567 4.340 -0.020 0.000 0.238 99 L C 1.797 178.703 176.870 0.059 0.000 1.359 99 L CA -0.386 54.493 54.840 0.066 0.000 1.214 99 L CB -0.872 41.215 42.059 0.047 0.000 1.600 99 L HN 0.273 nan 8.230 nan 0.000 0.442 100 G N -0.561 108.273 108.800 0.057 0.000 2.509 100 G HA2 -0.157 3.791 3.960 -0.020 0.000 0.218 100 G HA3 -0.157 3.791 3.960 -0.020 0.000 0.218 100 G C 1.406 176.333 174.900 0.046 0.000 1.124 100 G CA 0.335 45.468 45.100 0.055 0.000 0.776 100 G HN 0.450 nan 8.290 nan 0.000 0.547 101 S N -0.441 115.282 115.700 0.037 0.000 2.575 101 S HA 0.217 4.675 4.470 -0.020 0.000 0.215 101 S C 0.532 175.151 174.600 0.032 0.000 0.966 101 S CA -0.626 57.593 58.200 0.032 0.000 0.911 101 S CB 0.168 63.383 63.200 0.023 0.000 0.780 101 S HN 0.213 nan 8.310 nan 0.000 0.514 102 L N 2.750 123.992 121.223 0.031 0.000 2.513 102 L HA 0.092 4.420 4.340 -0.020 0.000 0.272 102 L C 0.886 177.787 176.870 0.052 0.000 1.187 102 L CA 1.002 55.858 54.840 0.026 0.000 0.895 102 L CB 0.316 42.370 42.059 -0.007 0.000 1.147 102 L HN 0.110 nan 8.230 nan 0.000 0.483 103 E N 1.948 122.190 120.200 0.070 0.000 2.421 103 E HA 0.062 4.400 4.350 -0.020 0.000 0.209 103 E C -0.474 176.222 176.600 0.161 0.000 0.871 103 E CA 0.019 56.477 56.400 0.097 0.000 1.064 103 E CB 0.561 30.310 29.700 0.082 0.000 1.075 103 E HN 0.671 nan 8.360 nan 0.000 0.513 104 H N 0.485 119.583 119.070 0.047 0.000 2.727 104 H HA 0.428 4.974 4.556 -0.015 0.000 0.330 104 H C -1.721 173.662 175.328 0.092 0.000 0.986 104 H CA -0.901 55.203 56.048 0.094 0.000 1.251 104 H CB 0.957 30.682 29.762 -0.060 0.000 1.493 104 H HN -0.077 nan 8.280 nan 0.000 0.515 105 L N 5.165 126.423 121.223 0.058 0.000 2.376 105 L HA 0.405 4.733 4.340 -0.020 0.000 0.275 105 L C -1.541 175.371 176.870 0.070 0.000 0.987 105 L CA -0.418 54.449 54.840 0.046 0.000 0.828 105 L CB 1.676 43.733 42.059 -0.004 0.000 1.249 105 L HN 0.723 nan 8.230 nan 0.000 0.409 106 D N 5.106 125.580 120.400 0.122 0.000 2.471 106 D HA 0.327 4.955 4.640 -0.020 0.000 0.245 106 D C -0.154 176.211 176.300 0.108 0.000 1.116 106 D CA -0.123 53.973 54.000 0.159 0.000 0.853 106 D CB 1.329 42.284 40.800 0.259 0.000 1.123 106 D HN 0.671 nan 8.370 nan 0.000 0.540 107 L N 2.080 123.358 121.223 0.092 0.000 3.014 107 L HA 0.179 4.507 4.340 -0.020 0.000 0.263 107 L C 1.046 177.951 176.870 0.058 0.000 1.207 107 L CA -0.264 54.622 54.840 0.078 0.000 1.017 107 L CB 0.600 42.723 42.059 0.106 0.000 1.360 107 L HN 0.205 nan 8.230 nan 0.000 0.560 108 S N -0.105 115.627 115.700 0.054 0.000 2.563 108 S HA 0.016 4.474 4.470 -0.020 0.000 0.284 108 S C 0.086 174.709 174.600 0.039 0.000 1.331 108 S CA 0.195 58.380 58.200 -0.026 0.000 1.047 108 S CB -0.084 63.152 63.200 0.060 0.000 0.859 108 S HN 0.355 nan 8.310 nan 0.000 0.514 109 Y N 1.498 121.768 120.300 -0.050 0.000 3.027 109 Y HA -0.219 4.319 4.550 -0.020 0.000 0.195 109 Y C 0.603 176.376 175.900 -0.211 0.000 1.381 109 Y CA 0.436 58.467 58.100 -0.115 0.000 1.015 109 Y CB -1.845 36.559 38.460 -0.093 0.000 1.329 109 Y HN 0.578 nan 8.280 nan 0.000 0.462 110 N N -0.935 117.675 118.700 -0.151 0.000 3.184 110 N HA 0.427 5.155 4.740 -0.020 0.000 0.353 110 N C -0.301 175.000 175.510 -0.348 0.000 1.441 110 N CA -0.711 52.175 53.050 -0.273 0.000 0.723 110 N CB 0.573 39.013 38.487 -0.078 0.000 1.547 110 N HN 0.232 nan 8.380 nan 0.000 0.624 111 Y N 0.668 121.018 120.300 0.082 0.000 2.722 111 Y HA 0.367 4.906 4.550 -0.018 0.000 0.314 111 Y C -0.380 175.586 175.900 0.111 0.000 1.008 111 Y CA -0.534 57.615 58.100 0.083 0.000 1.294 111 Y CB 0.371 38.874 38.460 0.072 0.000 1.231 111 Y HN 0.086 nan 8.280 nan 0.000 0.558 112 L N 0.559 121.934 121.223 0.253 0.000 2.385 112 L HA 0.130 4.458 4.340 -0.020 0.000 0.281 112 L C 1.173 178.247 176.870 0.341 0.000 1.106 112 L CA 0.704 55.725 54.840 0.302 0.000 0.856 112 L CB 1.041 43.316 42.059 0.360 0.000 1.186 112 L HN 0.182 nan 8.230 nan 0.000 0.453 113 S N 1.954 117.818 115.700 0.274 0.000 2.528 113 S HA 0.207 4.665 4.470 -0.020 0.000 0.219 113 S C 0.533 175.283 174.600 0.250 0.000 0.985 113 S CA 0.230 58.577 58.200 0.244 0.000 0.914 113 S CB -0.133 63.164 63.200 0.162 0.000 0.776 113 S HN 0.664 nan 8.310 nan 0.000 0.526 114 N N 0.232 119.064 118.700 0.219 0.000 2.484 114 N HA 0.438 5.166 4.740 -0.020 0.000 0.269 114 N C -1.670 173.848 175.510 0.013 0.000 1.237 114 N CA -0.405 52.701 53.050 0.094 0.000 0.838 114 N CB 1.722 40.222 38.487 0.021 0.000 1.593 114 N HN 0.026 nan 8.380 nan 0.000 0.485 115 L N 0.485 121.598 121.223 -0.183 0.000 2.334 115 L HA 0.568 4.896 4.340 -0.020 0.000 0.273 115 L C 0.438 176.880 176.870 -0.714 0.000 1.013 115 L CA -0.691 53.915 54.840 -0.390 0.000 0.816 115 L CB 1.862 43.793 42.059 -0.213 0.000 1.278 115 L HN 0.373 nan 8.230 nan 0.000 0.431 116 S N -0.424 114.397 115.700 -1.464 0.000 2.478 116 S HA 0.232 4.690 4.470 -0.020 0.000 0.312 116 S C 0.927 175.026 174.600 -0.835 0.000 1.094 116 S CA -0.401 57.074 58.200 -1.209 0.000 1.081 116 S CB 1.508 63.744 63.200 -1.606 0.000 1.007 116 S HN 0.731 nan 8.310 nan 0.000 0.475 117 S N 3.600 119.049 115.700 -0.418 0.000 2.419 117 S HA -0.138 4.320 4.470 -0.020 0.000 0.233 117 S C 1.971 176.485 174.600 -0.144 0.000 1.016 117 S CA 1.409 59.511 58.200 -0.164 0.000 0.974 117 S CB -0.809 62.311 63.200 -0.133 0.000 0.786 117 S HN 0.977 nan 8.310 nan 0.000 0.492 118 S N 0.383 115.925 115.700 -0.264 0.000 2.442 118 S HA -0.066 4.392 4.470 -0.020 0.000 0.236 118 S C 1.496 176.068 174.600 -0.047 0.000 1.007 118 S CA 0.611 58.728 58.200 -0.139 0.000 0.965 118 S CB -0.886 62.227 63.200 -0.146 0.000 0.773 118 S HN 0.710 nan 8.310 nan 0.000 0.504 119 W N 1.262 122.355 121.300 -0.344 0.000 2.388 119 W HA 0.187 4.836 4.660 -0.019 0.000 0.294 119 W C 1.544 177.887 176.519 -0.293 0.000 1.212 119 W CA -0.061 57.014 57.345 -0.451 0.000 1.271 119 W CB -1.332 27.637 29.460 -0.819 0.000 1.126 119 W HN 0.357 nan 8.180 nan 0.000 0.535 120 F N 0.257 120.429 119.950 0.369 0.000 2.754 120 F HA 0.142 4.657 4.527 -0.021 0.000 0.297 120 F C 2.133 178.047 175.800 0.189 0.000 1.122 120 F CA 0.241 58.406 58.000 0.276 0.000 1.400 120 F CB -1.088 38.060 39.000 0.247 0.000 1.117 120 F HN -0.185 nan 8.300 nan 0.000 0.587 121 K N 1.166 121.713 120.400 0.245 0.000 2.074 121 K HA -0.168 4.140 4.320 -0.020 0.000 0.209 121 K C -0.915 175.768 176.600 0.137 0.000 1.048 121 K CA 1.631 58.013 56.287 0.158 0.000 0.926 121 K CB -0.982 31.565 32.500 0.079 0.000 0.713 121 K HN 0.177 nan 8.250 nan 0.000 0.444 122 P HA 0.050 nan 4.420 nan 0.000 0.255 122 P C -0.264 177.121 177.300 0.140 0.000 1.248 122 P CA 0.579 63.755 63.100 0.127 0.000 0.807 122 P CB 0.258 32.036 31.700 0.131 0.000 1.150 123 L N -0.703 120.632 121.223 0.187 0.000 3.064 123 L HA 0.238 4.566 4.340 -0.020 0.000 0.233 123 L C 1.038 178.003 176.870 0.158 0.000 1.333 123 L CA -0.037 54.906 54.840 0.172 0.000 1.140 123 L CB -0.255 41.935 42.059 0.219 0.000 1.519 123 L HN -0.148 nan 8.230 nan 0.000 0.493 124 S N -0.669 115.110 115.700 0.132 0.000 2.500 124 S HA -0.107 4.350 4.470 -0.020 0.000 0.239 124 S C 1.873 176.532 174.600 0.100 0.000 0.989 124 S CA 0.964 59.238 58.200 0.123 0.000 0.951 124 S CB 0.058 63.321 63.200 0.104 0.000 0.759 124 S HN 0.505 nan 8.310 nan 0.000 0.523 125 S N 0.900 116.652 115.700 0.087 0.000 2.593 125 S HA 0.236 4.694 4.470 -0.020 0.000 0.217 125 S C 0.354 174.997 174.600 0.072 0.000 0.966 125 S CA -0.248 57.994 58.200 0.071 0.000 0.914 125 S CB -0.136 63.099 63.200 0.059 0.000 0.776 125 S HN 0.247 nan 8.310 nan 0.000 0.523 126 L N 3.254 124.525 121.223 0.081 0.000 2.540 126 L HA 0.051 4.379 4.340 -0.020 0.000 0.276 126 L C 1.544 178.448 176.870 0.056 0.000 1.212 126 L CA 0.998 55.882 54.840 0.073 0.000 0.893 126 L CB 0.501 42.605 42.059 0.075 0.000 1.138 126 L HN 0.287 nan 8.230 nan 0.000 0.491 127 T N 0.660 115.258 114.554 0.073 0.000 2.958 127 T HA 0.232 4.570 4.350 -0.020 0.000 0.256 127 T C 0.058 174.812 174.700 0.091 0.000 0.983 127 T CA -0.149 61.993 62.100 0.071 0.000 0.924 127 T CB -0.073 68.849 68.868 0.090 0.000 1.136 127 T HN 0.188 nan 8.240 nan 0.000 0.506 128 F N 1.505 121.398 119.950 -0.093 0.000 2.557 128 F HA 0.720 5.240 4.527 -0.011 0.000 0.316 128 F C -2.055 173.596 175.800 -0.250 0.000 1.141 128 F CA -1.597 56.292 58.000 -0.186 0.000 0.922 128 F CB 2.031 40.888 39.000 -0.239 0.000 1.194 128 F HN 0.059 nan 8.300 nan 0.000 0.443 129 L N 6.836 127.623 121.223 -0.727 0.000 2.482 129 L HA 0.529 4.857 4.340 -0.020 0.000 0.269 129 L C -1.944 174.539 176.870 -0.646 0.000 0.967 129 L CA -0.332 54.207 54.840 -0.502 0.000 0.851 129 L CB 1.531 43.360 42.059 -0.383 0.000 1.242 129 L HN 0.665 nan 8.230 nan 0.000 0.404 130 N N 5.152 123.603 118.700 -0.415 0.000 2.483 130 N HA 0.452 5.180 4.740 -0.020 0.000 0.267 130 N C -0.588 174.871 175.510 -0.086 0.000 0.998 130 N CA -0.343 52.535 53.050 -0.286 0.000 0.918 130 N CB 1.236 39.635 38.487 -0.145 0.000 1.215 130 N HN 0.762 nan 8.380 nan 0.000 0.500 131 L N 2.417 123.599 121.223 -0.067 0.000 2.959 131 L HA 0.333 4.661 4.340 -0.020 0.000 0.259 131 L C 0.153 177.036 176.870 0.022 0.000 1.185 131 L CA -0.481 54.399 54.840 0.067 0.000 0.998 131 L CB 0.185 42.340 42.059 0.161 0.000 1.337 131 L HN 0.300 nan 8.230 nan 0.000 0.555 132 L N 1.120 122.254 121.223 -0.148 0.000 2.483 132 L HA 0.246 4.574 4.340 -0.020 0.000 0.276 132 L C 1.409 177.920 176.870 -0.598 0.000 1.213 132 L CA 1.499 56.144 54.840 -0.324 0.000 0.843 132 L CB 0.446 42.318 42.059 -0.311 0.000 1.107 132 L HN 0.370 nan 8.230 nan 0.000 0.487 133 G N 1.934 110.336 108.800 -0.664 0.000 2.162 133 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.260 133 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.260 133 G C 0.445 175.101 174.900 -0.406 0.000 0.976 133 G CA 0.109 44.752 45.100 -0.762 0.000 0.655 133 G HN 0.616 nan 8.290 nan 0.000 0.533 134 N N 0.970 119.459 118.700 -0.351 0.000 2.443 134 N HA 0.394 5.122 4.740 -0.020 0.000 0.295 134 N C -2.289 173.018 175.510 -0.339 0.000 1.076 134 N CA -1.317 51.628 53.050 -0.175 0.000 0.919 134 N CB 2.110 40.674 38.487 0.128 0.000 1.176 134 N HN 0.023 nan 8.380 nan 0.000 0.487 135 P HA 0.019 nan 4.420 nan 0.000 0.249 135 P C -1.056 176.265 177.300 0.035 0.000 1.686 135 P CA 0.072 63.152 63.100 -0.033 0.000 0.873 135 P CB -0.895 30.863 31.700 0.097 0.000 1.828 136 Y N -1.910 118.474 120.300 0.140 0.000 2.352 136 Y HA 0.452 4.989 4.550 -0.021 0.000 0.326 136 Y C 1.528 177.559 175.900 0.218 0.000 1.166 136 Y CA -1.454 56.741 58.100 0.158 0.000 1.182 136 Y CB 0.889 39.446 38.460 0.161 0.000 1.216 136 Y HN -0.247 nan 8.280 nan 0.000 0.474 137 K N 0.617 121.218 120.400 0.335 0.000 2.186 137 K HA 0.047 4.355 4.320 -0.020 0.000 0.202 137 K C -0.063 176.627 176.600 0.150 0.000 1.052 137 K CA 1.370 57.776 56.287 0.197 0.000 0.965 137 K CB 0.151 32.701 32.500 0.083 0.000 0.746 137 K HN 1.020 nan 8.250 nan 0.000 0.457 138 T N -4.005 110.703 114.554 0.257 0.000 2.754 138 T HA 0.286 4.624 4.350 -0.020 0.000 0.296 138 T C 0.631 175.481 174.700 0.251 0.000 1.205 138 T CA -0.905 61.283 62.100 0.146 0.000 1.009 138 T CB 0.734 69.581 68.868 -0.035 0.000 1.368 138 T HN -0.023 nan 8.240 nan 0.000 0.509 139 L N 0.986 122.287 121.223 0.129 0.000 2.599 139 L HA 0.474 4.802 4.340 -0.020 0.000 0.230 139 L C 1.470 178.229 176.870 -0.186 0.000 1.141 139 L CA 0.623 55.403 54.840 -0.100 0.000 0.877 139 L CB -1.004 40.969 42.059 -0.144 0.000 1.009 139 L HN 1.242 nan 8.230 nan 0.000 0.447 140 G N 0.380 109.105 108.800 -0.124 0.000 2.525 140 G HA2 -0.169 3.779 3.960 -0.020 0.000 0.685 140 G HA3 -0.169 3.779 3.960 -0.020 0.000 0.685 140 G C -0.086 174.728 174.900 -0.143 0.000 1.290 140 G CA -0.569 44.445 45.100 -0.144 0.000 0.915 140 G HN 0.212 nan 8.290 nan 0.000 0.548 141 E N -0.524 119.596 120.200 -0.133 0.000 2.479 141 E HA 0.190 4.528 4.350 -0.020 0.000 0.193 141 E C 0.401 176.923 176.600 -0.131 0.000 1.049 141 E CA 0.819 57.147 56.400 -0.119 0.000 0.870 141 E CB 0.407 30.050 29.700 -0.096 0.000 0.944 141 E HN 0.409 nan 8.360 nan 0.000 0.492 142 T N 0.428 114.885 114.554 -0.162 0.000 2.848 142 T HA 0.219 4.556 4.350 -0.020 0.000 0.285 142 T C -0.204 174.367 174.700 -0.214 0.000 0.995 142 T CA -0.654 61.348 62.100 -0.162 0.000 0.970 142 T CB 1.934 70.711 68.868 -0.152 0.000 0.976 142 T HN -0.182 nan 8.240 nan 0.000 0.441 143 S N 2.811 118.393 115.700 -0.196 0.000 2.544 143 S HA 0.043 4.501 4.470 -0.020 0.000 0.290 143 S C 1.003 175.411 174.600 -0.320 0.000 1.276 143 S CA -0.491 57.554 58.200 -0.258 0.000 1.075 143 S CB 0.136 63.235 63.200 -0.170 0.000 0.849 143 S HN 0.423 nan 8.310 nan 0.000 0.494 144 L N 2.670 123.518 121.223 -0.625 0.000 2.307 144 L HA 0.280 4.608 4.340 -0.020 0.000 0.211 144 L C 0.753 177.250 176.870 -0.622 0.000 1.099 144 L CA 1.339 55.742 54.840 -0.728 0.000 0.816 144 L CB -0.481 40.827 42.059 -1.251 0.000 0.952 144 L HN 0.678 nan 8.230 nan 0.000 0.455 145 F N -2.574 117.330 119.950 -0.076 0.000 2.698 145 F HA 0.278 4.794 4.527 -0.019 0.000 0.304 145 F C 2.006 177.780 175.800 -0.044 0.000 1.108 145 F CA -0.336 57.625 58.000 -0.066 0.000 1.263 145 F CB -1.199 37.740 39.000 -0.100 0.000 1.013 145 F HN -0.190 nan 8.300 nan 0.000 0.532 146 S N -0.494 115.218 115.700 0.020 0.000 2.413 146 S HA -0.229 4.229 4.470 -0.020 0.000 0.237 146 S C 1.264 175.664 174.600 -0.333 0.000 1.044 146 S CA 1.760 59.870 58.200 -0.151 0.000 1.024 146 S CB -0.451 62.625 63.200 -0.208 0.000 0.829 146 S HN 0.534 nan 8.310 nan 0.000 0.475 147 H N -0.677 118.444 119.070 0.085 0.000 2.674 147 H HA 0.322 4.866 4.556 -0.021 0.000 0.274 147 H C -0.227 175.155 175.328 0.090 0.000 1.121 147 H CA -0.112 55.983 56.048 0.078 0.000 1.132 147 H CB 0.128 29.932 29.762 0.070 0.000 1.606 147 H HN 0.280 nan 8.280 nan 0.000 0.558 148 L N 2.049 123.371 121.223 0.166 0.000 2.480 148 L HA 0.094 4.422 4.340 -0.020 0.000 0.243 148 L C 0.999 177.919 176.870 0.082 0.000 1.315 148 L CA -0.089 54.829 54.840 0.129 0.000 1.231 148 L CB -0.022 42.104 42.059 0.112 0.000 1.444 148 L HN 0.044 nan 8.230 nan 0.000 0.409 149 T N -1.390 113.220 114.554 0.093 0.000 3.098 149 T HA -0.075 4.263 4.350 -0.020 0.000 0.266 149 T C 1.574 176.323 174.700 0.082 0.000 1.145 149 T CA 1.095 63.243 62.100 0.081 0.000 1.092 149 T CB -0.043 68.880 68.868 0.091 0.000 0.908 149 T HN 0.425 nan 8.240 nan 0.000 0.526 150 K N 0.099 120.541 120.400 0.070 0.000 2.374 150 K HA 0.270 4.578 4.320 -0.020 0.000 0.202 150 K C 0.028 176.653 176.600 0.042 0.000 1.040 150 K CA -0.391 55.932 56.287 0.060 0.000 1.085 150 K CB 0.328 32.863 32.500 0.058 0.000 0.873 150 K HN 0.158 nan 8.250 nan 0.000 0.539 151 L N 1.935 123.171 121.223 0.022 0.000 2.499 151 L HA -0.088 4.239 4.340 -0.020 0.000 0.273 151 L C 0.852 177.708 176.870 -0.024 0.000 1.195 151 L CA 1.115 55.939 54.840 -0.026 0.000 0.882 151 L CB 0.600 42.604 42.059 -0.092 0.000 1.133 151 L HN 0.151 nan 8.230 nan 0.000 0.483 152 Q N 4.214 123.997 119.800 -0.029 0.000 2.477 152 Q HA 0.377 4.704 4.340 -0.020 0.000 0.252 152 Q C -0.485 175.477 176.000 -0.063 0.000 0.869 152 Q CA 0.295 56.088 55.803 -0.016 0.000 0.969 152 Q CB 0.892 29.644 28.738 0.023 0.000 1.144 152 Q HN 0.570 nan 8.270 nan 0.000 0.577 153 I N 1.619 122.121 120.570 -0.112 0.000 2.466 153 I HA 0.348 4.506 4.170 -0.020 0.000 0.289 153 I C -1.486 174.385 176.117 -0.410 0.000 1.026 153 I CA -0.966 60.205 61.300 -0.214 0.000 1.078 153 I CB 2.145 40.064 38.000 -0.136 0.000 1.249 153 I HN -0.006 nan 8.210 nan 0.000 0.429 154 L N 7.454 128.446 121.223 -0.384 0.000 2.410 154 L HA 0.615 4.943 4.340 -0.020 0.000 0.270 154 L C -1.141 175.513 176.870 -0.359 0.000 0.983 154 L CA -0.201 54.369 54.840 -0.452 0.000 0.822 154 L CB 1.610 43.388 42.059 -0.468 0.000 1.285 154 L HN 0.504 nan 8.230 nan 0.000 0.409 155 R N 4.765 125.049 120.500 -0.360 0.000 2.513 155 R HA 0.835 5.163 4.340 -0.020 0.000 0.301 155 R C -1.339 174.852 176.300 -0.182 0.000 0.968 155 R CA -0.823 55.134 56.100 -0.239 0.000 0.872 155 R CB 2.182 32.344 30.300 -0.230 0.000 1.177 155 R HN 0.545 nan 8.270 nan 0.000 0.444 156 V N -1.080 118.755 119.914 -0.132 0.000 3.159 156 V HA 1.002 5.110 4.120 -0.020 0.000 0.308 156 V C 0.096 176.024 176.094 -0.278 0.000 1.190 156 V CA -0.154 62.082 62.300 -0.105 0.000 1.037 156 V CB 1.740 33.554 31.823 -0.014 0.000 1.060 156 V HN 0.993 nan 8.190 nan 0.000 0.437 157 G N 1.955 110.501 108.800 -0.423 0.000 2.483 157 G HA2 0.389 4.337 3.960 -0.020 0.000 0.521 157 G HA3 0.389 4.337 3.960 -0.020 0.000 0.521 157 G C -1.146 173.439 174.900 -0.526 0.000 1.278 157 G CA 0.095 44.730 45.100 -0.774 0.000 0.965 157 G HN 2.641 nan 8.290 nan 0.000 0.504 158 N N -2.662 115.829 118.700 -0.349 0.000 3.185 158 N HA 0.513 5.241 4.740 -0.020 0.000 0.238 158 N C 0.676 176.123 175.510 -0.103 0.000 1.451 158 N CA -0.137 52.760 53.050 -0.256 0.000 0.888 158 N CB 0.954 39.265 38.487 -0.294 0.000 1.413 158 N HN 0.766 nan 8.380 nan 0.000 0.511 159 M N -0.544 119.013 119.600 -0.073 0.000 2.419 159 M HA 0.106 4.574 4.480 -0.020 0.000 0.264 159 M C -0.488 175.828 176.300 0.027 0.000 1.082 159 M CA 1.548 56.841 55.300 -0.011 0.000 1.119 159 M CB 0.086 32.689 32.600 0.004 0.000 1.398 159 M HN 0.574 nan 8.290 nan 0.000 0.453 160 D N -2.024 118.391 120.400 0.024 0.000 2.489 160 D HA 0.130 4.758 4.640 -0.020 0.000 0.231 160 D C 1.062 177.389 176.300 0.046 0.000 1.114 160 D CA 0.536 54.559 54.000 0.038 0.000 0.842 160 D CB 0.710 41.532 40.800 0.036 0.000 1.133 160 D HN 0.289 nan 8.370 nan 0.000 0.506 161 T N -0.172 114.412 114.554 0.049 0.000 2.964 161 T HA 0.101 4.438 4.350 -0.020 0.000 0.249 161 T C 0.383 175.154 174.700 0.117 0.000 1.000 161 T CA -0.413 61.725 62.100 0.064 0.000 0.992 161 T CB 0.520 69.414 68.868 0.043 0.000 1.087 161 T HN -0.057 nan 8.240 nan 0.000 0.489 162 F N 4.570 124.499 119.950 -0.034 0.000 2.519 162 F HA 0.253 4.769 4.527 -0.018 0.000 0.375 162 F C 1.403 177.234 175.800 0.051 0.000 1.084 162 F CA -0.146 57.868 58.000 0.023 0.000 1.147 162 F CB 0.589 39.596 39.000 0.012 0.000 1.088 162 F HN 0.064 nan 8.300 nan 0.000 0.555 163 T N 1.153 115.534 114.554 -0.288 0.000 3.004 163 T HA 0.332 4.670 4.350 -0.020 0.000 0.266 163 T C 0.101 174.632 174.700 -0.281 0.000 0.986 163 T CA -0.312 61.665 62.100 -0.206 0.000 0.902 163 T CB -0.012 68.806 68.868 -0.084 0.000 1.118 163 T HN 0.428 nan 8.240 nan 0.000 0.522 164 K N 0.785 120.883 120.400 -0.504 0.000 2.468 164 K HA 0.673 4.981 4.320 -0.020 0.000 0.252 164 K C -1.613 174.756 176.600 -0.384 0.000 0.932 164 K CA -0.708 55.382 56.287 -0.328 0.000 0.794 164 K CB 2.827 35.206 32.500 -0.202 0.000 1.241 164 K HN 0.122 nan 8.250 nan 0.000 0.428 165 I N 2.864 123.362 120.570 -0.119 0.000 2.406 165 I HA 0.210 4.368 4.170 -0.020 0.000 0.290 165 I C -0.490 175.585 176.117 -0.070 0.000 0.999 165 I CA -0.651 60.664 61.300 0.025 0.000 1.124 165 I CB 1.892 40.088 38.000 0.327 0.000 1.289 165 I HN 0.440 nan 8.210 nan 0.000 0.441 166 Q N 4.436 124.176 119.800 -0.102 0.000 2.297 166 Q HA 0.445 4.773 4.340 -0.020 0.000 0.268 166 Q C 0.672 176.591 176.000 -0.134 0.000 1.045 166 Q CA -0.831 54.890 55.803 -0.137 0.000 0.861 166 Q CB 2.324 30.982 28.738 -0.133 0.000 1.344 166 Q HN 0.452 nan 8.270 nan 0.000 0.452 167 R N 1.350 121.770 120.500 -0.132 0.000 2.152 167 R HA -0.151 4.177 4.340 -0.020 0.000 0.232 167 R C 1.429 177.683 176.300 -0.075 0.000 1.117 167 R CA 1.703 57.746 56.100 -0.096 0.000 0.981 167 R CB 0.163 30.408 30.300 -0.092 0.000 0.870 167 R HN 0.551 nan 8.270 nan 0.000 0.451 168 K N -0.339 119.996 120.400 -0.108 0.000 2.366 168 K HA 0.005 4.313 4.320 -0.020 0.000 0.198 168 K C -0.333 176.163 176.600 -0.172 0.000 1.044 168 K CA 0.425 56.641 56.287 -0.119 0.000 0.973 168 K CB 0.076 32.500 32.500 -0.127 0.000 0.767 168 K HN 0.035 nan 8.250 nan 0.000 0.475 169 D N 1.078 121.329 120.400 -0.250 0.000 2.399 169 D HA 0.033 4.660 4.640 -0.020 0.000 0.241 169 D C 0.365 176.442 176.300 -0.373 0.000 1.133 169 D CA 0.010 53.701 54.000 -0.514 0.000 0.890 169 D CB 0.201 40.509 40.800 -0.820 0.000 1.201 169 D HN 0.149 nan 8.370 nan 0.000 0.432 170 F N -1.883 118.176 119.950 0.182 0.000 2.825 170 F HA -0.268 4.247 4.527 -0.021 0.000 0.358 170 F C 1.005 176.848 175.800 0.072 0.000 0.639 170 F CA 0.245 58.353 58.000 0.179 0.000 1.153 170 F CB -2.304 36.749 39.000 0.089 0.000 1.610 170 F HN 0.405 nan 8.300 nan 0.000 0.305 171 A N 0.515 123.405 122.820 0.117 0.000 2.511 171 A HA 0.465 4.773 4.320 -0.020 0.000 0.242 171 A C 1.637 179.235 177.584 0.023 0.000 1.069 171 A CA 1.244 53.303 52.037 0.035 0.000 0.763 171 A CB -0.156 18.824 19.000 -0.034 0.000 1.001 171 A HN 1.971 nan 8.150 nan 0.000 0.498 172 G N 0.863 109.650 108.800 -0.021 0.000 2.258 172 G HA2 -0.198 3.750 3.960 -0.020 0.000 0.233 172 G HA3 -0.198 3.750 3.960 -0.020 0.000 0.233 172 G C 0.155 175.036 174.900 -0.032 0.000 1.006 172 G CA 0.160 45.224 45.100 -0.059 0.000 0.620 172 G HN 0.885 nan 8.290 nan 0.000 0.511 173 L N 1.920 123.149 121.223 0.010 0.000 2.313 173 L HA 0.508 4.835 4.340 -0.020 0.000 0.282 173 L C 1.442 178.242 176.870 -0.117 0.000 1.092 173 L CA 0.298 55.123 54.840 -0.025 0.000 0.831 173 L CB 1.350 43.415 42.059 0.010 0.000 1.159 173 L HN 0.180 nan 8.230 nan 0.000 0.442 174 T N 1.678 116.113 114.554 -0.200 0.000 3.056 174 T HA 0.250 4.588 4.350 -0.020 0.000 0.243 174 T C -0.117 174.176 174.700 -0.677 0.000 0.995 174 T CA 0.455 62.270 62.100 -0.475 0.000 1.091 174 T CB 0.227 68.727 68.868 -0.613 0.000 0.990 174 T HN 0.093 nan 8.240 nan 0.000 0.464 175 F N 1.444 121.373 119.950 -0.035 0.000 2.477 175 F HA 0.712 5.227 4.527 -0.021 0.000 0.335 175 F C -0.752 175.016 175.800 -0.054 0.000 1.130 175 F CA -1.461 56.514 58.000 -0.041 0.000 0.948 175 F CB 1.448 40.432 39.000 -0.028 0.000 1.154 175 F HN -0.101 nan 8.300 nan 0.000 0.439 176 L N 2.964 124.247 121.223 0.100 0.000 2.401 176 L HA 0.492 4.820 4.340 -0.020 0.000 0.266 176 L C 0.892 177.776 176.870 0.023 0.000 0.991 176 L CA -0.345 54.502 54.840 0.013 0.000 0.818 176 L CB 2.025 44.038 42.059 -0.077 0.000 1.321 176 L HN 0.469 nan 8.230 nan 0.000 0.413 177 E N 1.084 121.290 120.200 0.010 0.000 2.140 177 E HA 0.072 4.410 4.350 -0.020 0.000 0.191 177 E C -0.200 176.415 176.600 0.025 0.000 0.973 177 E CA 0.535 56.953 56.400 0.031 0.000 0.829 177 E CB 0.641 30.352 29.700 0.017 0.000 0.781 177 E HN 0.588 nan 8.360 nan 0.000 0.466 178 E N 0.110 120.288 120.200 -0.037 0.000 2.321 178 E HA 0.319 4.657 4.350 -0.020 0.000 0.281 178 E C -1.891 174.634 176.600 -0.124 0.000 0.910 178 E CA -0.499 55.864 56.400 -0.061 0.000 0.770 178 E CB 1.385 31.034 29.700 -0.085 0.000 1.225 178 E HN -0.104 nan 8.360 nan 0.000 0.417 179 L N 3.863 125.005 121.223 -0.135 0.000 2.372 179 L HA 0.506 4.834 4.340 -0.020 0.000 0.274 179 L C -1.342 175.438 176.870 -0.150 0.000 0.988 179 L CA -0.241 54.483 54.840 -0.193 0.000 0.833 179 L CB 1.658 43.560 42.059 -0.262 0.000 1.236 179 L HN 0.619 nan 8.230 nan 0.000 0.410 180 E N 5.502 125.622 120.200 -0.133 0.000 2.145 180 E HA 0.547 4.885 4.350 -0.020 0.000 0.270 180 E C -1.447 175.128 176.600 -0.042 0.000 0.906 180 E CA -0.498 55.866 56.400 -0.060 0.000 0.761 180 E CB 1.159 30.840 29.700 -0.033 0.000 1.116 180 E HN 0.705 nan 8.360 nan 0.000 0.408 181 I N 3.988 124.574 120.570 0.027 0.000 2.411 181 I HA 0.171 4.329 4.170 -0.020 0.000 0.284 181 I C -0.646 175.539 176.117 0.112 0.000 1.012 181 I CA -0.823 60.507 61.300 0.049 0.000 1.119 181 I CB 1.543 39.611 38.000 0.113 0.000 1.261 181 I HN 0.467 nan 8.210 nan 0.000 0.448 182 D N 6.662 127.031 120.400 -0.052 0.000 2.441 182 D HA 0.363 4.991 4.640 -0.020 0.000 0.221 182 D C 0.164 176.498 176.300 0.056 0.000 1.156 182 D CA -0.118 53.809 54.000 -0.122 0.000 0.896 182 D CB 1.374 41.933 40.800 -0.402 0.000 1.028 182 D HN 0.628 nan 8.370 nan 0.000 0.509 183 A N 3.107 126.058 122.820 0.219 0.000 2.911 183 A HA 0.243 4.550 4.320 -0.020 0.000 0.304 183 A C 1.776 179.494 177.584 0.223 0.000 1.144 183 A CA -0.411 51.835 52.037 0.348 0.000 0.988 183 A CB 0.064 19.285 19.000 0.368 0.000 1.141 183 A HN 0.434 nan 8.150 nan 0.000 0.552 184 S N 0.339 116.140 115.700 0.169 0.000 2.378 184 S HA -0.197 4.261 4.470 -0.020 0.000 0.229 184 S C 1.359 176.026 174.600 0.112 0.000 1.052 184 S CA 2.106 60.385 58.200 0.131 0.000 1.084 184 S CB -0.151 63.106 63.200 0.094 0.000 0.950 184 S HN 0.709 nan 8.310 nan 0.000 0.440 185 D N 0.571 121.038 120.400 0.112 0.000 2.460 185 D HA 0.190 4.818 4.640 -0.020 0.000 0.229 185 D C -0.281 176.059 176.300 0.066 0.000 1.170 185 D CA -0.315 53.733 54.000 0.080 0.000 0.827 185 D CB -0.401 40.439 40.800 0.066 0.000 0.973 185 D HN 0.084 nan 8.370 nan 0.000 0.496 186 L N 1.064 122.340 121.223 0.089 0.000 2.601 186 L HA -0.010 4.318 4.340 -0.020 0.000 0.277 186 L C 1.042 177.936 176.870 0.040 0.000 1.219 186 L CA 1.159 56.035 54.840 0.061 0.000 0.915 186 L CB 0.583 42.709 42.059 0.111 0.000 1.160 186 L HN 0.113 nan 8.230 nan 0.000 0.494 187 Q N 1.797 121.605 119.800 0.012 0.000 2.322 187 Q HA 0.237 4.565 4.340 -0.020 0.000 0.250 187 Q C -0.094 175.924 176.000 0.030 0.000 0.853 187 Q CA 0.070 55.883 55.803 0.017 0.000 0.951 187 Q CB 0.896 29.633 28.738 -0.001 0.000 1.114 187 Q HN 0.689 nan 8.270 nan 0.000 0.523 188 S N -0.190 115.527 115.700 0.029 0.000 2.548 188 S HA 0.508 4.966 4.470 -0.020 0.000 0.276 188 S C -2.162 172.508 174.600 0.116 0.000 1.129 188 S CA -0.504 57.727 58.200 0.051 0.000 0.931 188 S CB 1.222 64.419 63.200 -0.004 0.000 1.068 188 S HN 0.254 nan 8.310 nan 0.000 0.480 189 Y N 2.982 123.291 120.300 0.015 0.000 2.333 189 Y HA 0.440 4.977 4.550 -0.020 0.000 0.324 189 Y C -0.598 175.325 175.900 0.038 0.000 1.033 189 Y CA -0.519 57.604 58.100 0.039 0.000 1.224 189 Y CB 1.114 39.616 38.460 0.071 0.000 1.120 189 Y HN 0.716 nan 8.280 nan 0.000 0.457 190 E N 8.156 128.074 120.200 -0.470 0.000 2.299 190 E HA 0.145 4.483 4.350 -0.020 0.000 0.272 190 E C -2.355 173.894 176.600 -0.586 0.000 1.043 190 E CA -1.678 54.491 56.400 -0.386 0.000 0.895 190 E CB 0.471 30.017 29.700 -0.257 0.000 1.011 190 E HN 0.458 nan 8.360 nan 0.000 0.432 191 P HA -0.142 nan 4.420 nan 0.000 0.264 191 P C -0.349 176.883 177.300 -0.113 0.000 1.179 191 P CA 0.467 63.502 63.100 -0.109 0.000 0.763 191 P CB 0.460 32.166 31.700 0.010 0.000 0.806 192 K N -0.296 120.100 120.400 -0.006 0.000 3.553 192 K HA -0.160 4.148 4.320 -0.020 0.000 0.303 192 K C 1.460 178.064 176.600 0.006 0.000 1.327 192 K CA 1.074 57.371 56.287 0.016 0.000 0.983 192 K CB -2.469 30.028 32.500 -0.006 0.000 1.275 192 K HN 0.376 nan 8.250 nan 0.000 0.453 193 S N 0.803 116.454 115.700 -0.082 0.000 2.365 193 S HA -0.072 4.386 4.470 -0.020 0.000 0.225 193 S C 1.811 176.536 174.600 0.209 0.000 1.039 193 S CA 1.599 59.805 58.200 0.010 0.000 1.033 193 S CB -0.033 63.093 63.200 -0.123 0.000 0.887 193 S HN 0.371 nan 8.310 nan 0.000 0.447 194 L N 0.531 121.906 121.223 0.253 0.000 2.567 194 L HA 0.178 4.506 4.340 -0.020 0.000 0.225 194 L C 2.063 178.961 176.870 0.046 0.000 1.119 194 L CA 0.272 55.195 54.840 0.138 0.000 0.871 194 L CB -0.149 41.972 42.059 0.104 0.000 1.036 194 L HN 0.134 nan 8.230 nan 0.000 0.459 195 K N 1.073 121.511 120.400 0.062 0.000 2.147 195 K HA -0.153 4.155 4.320 -0.020 0.000 0.205 195 K C 2.176 178.765 176.600 -0.019 0.000 1.049 195 K CA 1.768 58.062 56.287 0.012 0.000 0.936 195 K CB -0.169 32.346 32.500 0.023 0.000 0.722 195 K HN 0.315 nan 8.250 nan 0.000 0.446 196 S N -0.005 115.691 115.700 -0.007 0.000 2.447 196 S HA -0.021 4.437 4.470 -0.020 0.000 0.233 196 S C 0.876 175.430 174.600 -0.077 0.000 1.006 196 S CA 0.343 58.523 58.200 -0.032 0.000 0.957 196 S CB -0.611 62.585 63.200 -0.007 0.000 0.773 196 S HN 0.242 nan 8.310 nan 0.000 0.507 197 I N 2.409 122.928 120.570 -0.085 0.000 2.452 197 I HA 0.095 4.253 4.170 -0.020 0.000 0.287 197 I C 1.518 177.531 176.117 -0.172 0.000 1.079 197 I CA -0.223 60.989 61.300 -0.147 0.000 1.387 197 I CB 0.759 38.669 38.000 -0.150 0.000 1.404 197 I HN 0.224 nan 8.210 nan 0.000 0.522 198 Q N 4.026 123.665 119.800 -0.268 0.000 2.083 198 Q HA -0.045 4.283 4.340 -0.020 0.000 0.198 198 Q C -0.189 175.737 176.000 -0.122 0.000 0.969 198 Q CA 1.181 56.846 55.803 -0.230 0.000 0.838 198 Q CB 0.100 28.613 28.738 -0.374 0.000 0.900 198 Q HN 0.645 nan 8.270 nan 0.000 0.436 199 N N -1.134 117.502 118.700 -0.107 0.000 2.324 199 N HA 0.358 5.085 4.740 -0.020 0.000 0.285 199 N C -1.868 173.651 175.510 0.015 0.000 1.076 199 N CA -0.286 52.789 53.050 0.040 0.000 0.864 199 N CB 2.839 41.489 38.487 0.272 0.000 1.632 199 N HN -0.226 nan 8.380 nan 0.000 0.478 200 V N 1.571 121.466 119.914 -0.033 0.000 2.488 200 V HA 0.265 4.373 4.120 -0.020 0.000 0.293 200 V C 0.554 176.612 176.094 -0.061 0.000 1.027 200 V CA -0.503 61.763 62.300 -0.057 0.000 0.862 200 V CB 1.555 33.305 31.823 -0.122 0.000 1.008 200 V HN 0.811 nan 8.190 nan 0.000 0.428 201 S N 2.414 118.108 115.700 -0.011 0.000 2.356 201 S HA -0.002 4.456 4.470 -0.020 0.000 0.223 201 S C 0.549 175.038 174.600 -0.185 0.000 1.032 201 S CA 1.166 59.348 58.200 -0.031 0.000 1.005 201 S CB -0.102 63.180 63.200 0.138 0.000 0.867 201 S HN 0.806 nan 8.310 nan 0.000 0.449 202 H N -0.475 118.530 119.070 -0.109 0.000 2.840 202 H HA 0.464 5.009 4.556 -0.017 0.000 0.340 202 H C -1.432 173.800 175.328 -0.160 0.000 1.004 202 H CA -0.770 55.196 56.048 -0.136 0.000 1.288 202 H CB 1.625 31.317 29.762 -0.115 0.000 1.607 202 H HN 0.087 nan 8.280 nan 0.000 0.522 203 L N 4.972 126.126 121.223 -0.114 0.000 2.325 203 L HA 0.489 4.817 4.340 -0.020 0.000 0.281 203 L C -1.175 175.596 176.870 -0.165 0.000 1.004 203 L CA -0.420 54.328 54.840 -0.154 0.000 0.823 203 L CB 0.909 42.846 42.059 -0.204 0.000 1.236 203 L HN 0.506 nan 8.230 nan 0.000 0.415 204 I N 6.272 126.765 120.570 -0.129 0.000 2.362 204 I HA 0.362 4.520 4.170 -0.020 0.000 0.289 204 I C -1.004 175.056 176.117 -0.095 0.000 0.994 204 I CA -0.547 60.670 61.300 -0.138 0.000 1.158 204 I CB 1.692 39.632 38.000 -0.099 0.000 1.315 204 I HN 0.426 nan 8.210 nan 0.000 0.451 205 L N 7.346 128.489 121.223 -0.133 0.000 2.343 205 L HA 0.478 4.806 4.340 -0.020 0.000 0.278 205 L C -0.895 175.948 176.870 -0.045 0.000 0.996 205 L CA -0.298 54.520 54.840 -0.037 0.000 0.831 205 L CB 1.098 43.124 42.059 -0.056 0.000 1.232 205 L HN 0.615 nan 8.230 nan 0.000 0.413 206 H N 6.659 125.732 119.070 0.004 0.000 2.517 206 H HA 0.432 4.975 4.556 -0.021 0.000 0.317 206 H C -0.596 174.762 175.328 0.051 0.000 1.080 206 H CA -0.415 55.647 56.048 0.024 0.000 1.301 206 H CB 2.170 31.948 29.762 0.026 0.000 1.425 206 H HN 0.579 nan 8.280 nan 0.000 0.471 207 M N 3.415 123.105 119.600 0.150 0.000 2.274 207 M HA 0.122 4.590 4.480 -0.020 0.000 0.272 207 M C -0.279 176.084 176.300 0.104 0.000 1.053 207 M CA -0.549 54.826 55.300 0.125 0.000 0.978 207 M CB 1.580 34.240 32.600 0.099 0.000 1.836 207 M HN 0.418 nan 8.290 nan 0.000 0.484 208 K N 1.714 122.172 120.400 0.098 0.000 2.062 208 K HA 0.019 4.326 4.320 -0.020 0.000 0.205 208 K C 0.130 176.776 176.600 0.076 0.000 1.051 208 K CA 1.179 57.516 56.287 0.083 0.000 0.941 208 K CB 0.165 32.708 32.500 0.072 0.000 0.719 208 K HN 0.628 nan 8.250 nan 0.000 0.440 209 Q N -0.083 119.751 119.800 0.057 0.000 2.221 209 Q HA 0.083 4.411 4.340 -0.020 0.000 0.242 209 Q C 0.363 176.395 176.000 0.054 0.000 0.940 209 Q CA -0.231 55.581 55.803 0.014 0.000 0.896 209 Q CB 1.158 29.877 28.738 -0.033 0.000 1.226 209 Q HN 0.391 nan 8.270 nan 0.000 0.463 210 H N -0.835 118.301 119.070 0.110 0.000 2.622 210 H HA 0.184 4.727 4.556 -0.020 0.000 0.269 210 H C 1.343 176.787 175.328 0.193 0.000 0.977 210 H CA -0.006 56.126 56.048 0.139 0.000 1.179 210 H CB 0.049 29.917 29.762 0.175 0.000 1.458 210 H HN 0.725 nan 8.280 nan 0.000 0.531 211 I N 0.649 121.178 120.570 -0.069 0.000 2.315 211 I HA -0.222 3.936 4.170 -0.020 0.000 0.251 211 I C 0.956 177.170 176.117 0.162 0.000 1.125 211 I CA 1.419 62.762 61.300 0.071 0.000 1.392 211 I CB 0.117 38.102 38.000 -0.025 0.000 1.065 211 I HN 0.364 nan 8.210 nan 0.000 0.424 212 L N -0.167 121.136 121.223 0.133 0.000 2.607 212 L HA 0.018 4.346 4.340 -0.020 0.000 0.228 212 L C 1.859 178.791 176.870 0.104 0.000 1.123 212 L CA -0.367 54.547 54.840 0.122 0.000 0.890 212 L CB 0.065 42.181 42.059 0.095 0.000 1.103 212 L HN 0.279 nan 8.230 nan 0.000 0.468 213 L N 0.490 121.819 121.223 0.178 0.000 1.989 213 L HA -0.208 4.120 4.340 -0.020 0.000 0.211 213 L C 2.201 179.205 176.870 0.225 0.000 1.071 213 L CA 2.044 56.987 54.840 0.171 0.000 0.749 213 L CB -0.324 41.847 42.059 0.188 0.000 0.890 213 L HN 0.197 nan 8.230 nan 0.000 0.431 214 L N -0.902 120.508 121.223 0.311 0.000 2.201 214 L HA -0.113 4.215 4.340 -0.020 0.000 0.212 214 L C 2.547 179.590 176.870 0.289 0.000 1.105 214 L CA 0.566 55.618 54.840 0.353 0.000 0.775 214 L CB -0.685 41.590 42.059 0.360 0.000 0.913 214 L HN 0.300 nan 8.230 nan 0.000 0.440 215 E N 0.506 120.827 120.200 0.202 0.000 2.077 215 E HA -0.172 4.166 4.350 -0.020 0.000 0.193 215 E C 2.290 178.945 176.600 0.091 0.000 0.989 215 E CA 1.323 57.837 56.400 0.188 0.000 0.800 215 E CB -0.070 29.766 29.700 0.226 0.000 0.746 215 E HN 0.536 nan 8.360 nan 0.000 0.452 216 I N 0.180 120.655 120.570 -0.158 0.000 2.286 216 I HA -0.210 3.948 4.170 -0.020 0.000 0.245 216 I C 2.337 178.430 176.117 -0.041 0.000 1.104 216 I CA 0.517 61.605 61.300 -0.355 0.000 1.397 216 I CB -0.254 37.475 38.000 -0.452 0.000 1.072 216 I HN -0.027 nan 8.210 nan 0.000 0.417 217 F N 2.024 121.954 119.950 -0.034 0.000 2.091 217 F HA -0.249 4.265 4.527 -0.021 0.000 0.299 217 F C 2.452 178.281 175.800 0.047 0.000 1.103 217 F CA 2.124 60.137 58.000 0.021 0.000 1.228 217 F CB -0.418 38.645 39.000 0.104 0.000 0.984 217 F HN -0.028 nan 8.300 nan 0.000 0.477 218 V N -2.438 117.540 119.914 0.107 0.000 2.720 218 V HA -0.192 3.916 4.120 -0.020 0.000 0.256 218 V C 1.605 177.668 176.094 -0.051 0.000 1.082 218 V CA 2.144 64.460 62.300 0.025 0.000 1.101 218 V CB -0.875 31.040 31.823 0.154 0.000 0.693 218 V HN 0.214 nan 8.190 nan 0.000 0.479 219 D N 0.690 121.080 120.400 -0.016 0.000 2.333 219 D HA 0.044 4.672 4.640 -0.020 0.000 0.208 219 D C 1.881 178.130 176.300 -0.085 0.000 0.984 219 D CA 1.576 55.579 54.000 0.005 0.000 0.873 219 D CB 0.782 41.669 40.800 0.145 0.000 0.935 219 D HN 0.665 nan 8.370 nan 0.000 0.521 220 V N -3.218 116.578 119.914 -0.196 0.000 3.556 220 V HA 0.151 4.259 4.120 -0.020 0.000 0.287 220 V C 1.943 177.833 176.094 -0.340 0.000 1.422 220 V CA 0.478 62.635 62.300 -0.238 0.000 1.038 220 V CB 0.243 31.928 31.823 -0.229 0.000 0.850 220 V HN -0.077 nan 8.190 nan 0.000 0.437 221 T N 1.114 115.359 114.554 -0.516 0.000 2.822 221 T HA -0.169 4.169 4.350 -0.020 0.000 0.270 221 T C 1.624 176.166 174.700 -0.263 0.000 1.064 221 T CA 2.598 64.363 62.100 -0.559 0.000 1.131 221 T CB -0.315 68.138 68.868 -0.693 0.000 0.858 221 T HN 0.624 nan 8.240 nan 0.000 0.483 222 S N -0.065 115.522 115.700 -0.188 0.000 2.540 222 S HA 0.170 4.628 4.470 -0.020 0.000 0.218 222 S C 1.661 176.204 174.600 -0.096 0.000 0.977 222 S CA 0.365 58.499 58.200 -0.110 0.000 0.918 222 S CB 0.489 63.644 63.200 -0.074 0.000 0.806 222 S HN 0.709 nan 8.310 nan 0.000 0.496 223 S N -0.368 115.258 115.700 -0.123 0.000 2.687 223 S HA 0.307 4.765 4.470 -0.020 0.000 0.247 223 S C 0.149 174.680 174.600 -0.115 0.000 1.050 223 S CA -0.314 57.826 58.200 -0.101 0.000 1.063 223 S CB 0.269 63.406 63.200 -0.105 0.000 1.039 223 S HN 0.082 nan 8.310 nan 0.000 0.580 224 V N 2.260 122.080 119.914 -0.157 0.000 2.435 224 V HA 0.439 4.547 4.120 -0.020 0.000 0.290 224 V C 1.098 177.083 176.094 -0.182 0.000 1.030 224 V CA -0.506 61.685 62.300 -0.181 0.000 0.881 224 V CB 1.711 33.392 31.823 -0.236 0.000 0.983 224 V HN 0.427 nan 8.190 nan 0.000 0.445 225 E N 2.251 122.335 120.200 -0.192 0.000 2.075 225 E HA -0.023 4.315 4.350 -0.020 0.000 0.190 225 E C 0.560 177.007 176.600 -0.256 0.000 0.969 225 E CA 0.633 56.916 56.400 -0.195 0.000 0.815 225 E CB 0.547 30.130 29.700 -0.195 0.000 0.776 225 E HN 0.689 nan 8.360 nan 0.000 0.457 226 C N 1.672 120.753 119.300 -0.365 0.000 2.340 226 C HA 0.598 5.046 4.460 -0.020 0.000 0.323 226 C C -1.020 173.739 174.990 -0.385 0.000 1.260 226 C CA -1.032 57.752 59.018 -0.389 0.000 1.464 226 C CB 0.080 27.497 27.740 -0.538 0.000 2.156 226 C HN 0.405 nan 8.230 nan 0.000 0.476 227 L N 5.258 126.188 121.223 -0.489 0.000 2.322 227 L HA 0.690 5.017 4.340 -0.020 0.000 0.281 227 L C -0.300 176.181 176.870 -0.648 0.000 1.014 227 L CA 0.356 54.817 54.840 -0.633 0.000 0.815 227 L CB 1.446 42.920 42.059 -0.976 0.000 1.247 227 L HN 0.829 nan 8.230 nan 0.000 0.421 228 E N 4.944 124.868 120.200 -0.460 0.000 2.218 228 E HA 0.402 4.740 4.350 -0.020 0.000 0.263 228 E C -1.918 174.489 176.600 -0.322 0.000 0.879 228 E CA -0.592 55.589 56.400 -0.365 0.000 0.762 228 E CB 1.499 31.045 29.700 -0.256 0.000 1.166 228 E HN 0.707 nan 8.360 nan 0.000 0.415 229 L N 5.038 126.081 121.223 -0.300 0.000 2.313 229 L HA 0.595 4.922 4.340 -0.020 0.000 0.283 229 L C -0.692 176.094 176.870 -0.141 0.000 1.013 229 L CA -0.641 54.086 54.840 -0.187 0.000 0.816 229 L CB 1.114 43.102 42.059 -0.119 0.000 1.236 229 L HN 0.648 nan 8.230 nan 0.000 0.419 230 R N 3.485 123.897 120.500 -0.147 0.000 2.740 230 R HA 0.340 4.668 4.340 -0.020 0.000 0.282 230 R C -0.442 175.852 176.300 -0.011 0.000 0.969 230 R CA -0.734 55.291 56.100 -0.124 0.000 0.918 230 R CB 1.574 31.669 30.300 -0.343 0.000 1.175 230 R HN 0.687 nan 8.270 nan 0.000 0.464 231 D N -0.820 119.601 120.400 0.036 0.000 3.006 231 D HA -0.152 4.476 4.640 -0.020 0.000 0.208 231 D C -0.463 175.885 176.300 0.080 0.000 1.116 231 D CA 1.591 55.634 54.000 0.071 0.000 0.998 231 D CB -1.331 39.531 40.800 0.102 0.000 1.124 231 D HN 0.584 nan 8.370 nan 0.000 0.413 232 T N 1.571 116.175 114.554 0.082 0.000 2.888 232 T HA 0.120 4.458 4.350 -0.020 0.000 0.301 232 T C 0.255 175.015 174.700 0.100 0.000 1.001 232 T CA -0.128 62.029 62.100 0.095 0.000 1.147 232 T CB 1.412 70.336 68.868 0.093 0.000 0.931 232 T HN 0.011 nan 8.240 nan 0.000 0.541 233 D N 2.884 123.356 120.400 0.120 0.000 2.365 233 D HA 0.123 4.750 4.640 -0.020 0.000 0.237 233 D C 0.533 176.959 176.300 0.211 0.000 1.190 233 D CA -0.394 53.684 54.000 0.131 0.000 0.867 233 D CB 0.472 41.346 40.800 0.122 0.000 1.050 233 D HN 0.464 nan 8.370 nan 0.000 0.491 234 L N 2.756 124.056 121.223 0.128 0.000 2.629 234 L HA 0.117 4.445 4.340 -0.020 0.000 0.230 234 L C 1.074 178.003 176.870 0.099 0.000 1.151 234 L CA -0.206 54.681 54.840 0.077 0.000 0.924 234 L CB -0.059 41.965 42.059 -0.058 0.000 1.137 234 L HN 0.329 nan 8.230 nan 0.000 0.457 235 D N 1.357 121.853 120.400 0.160 0.000 2.458 235 D HA -0.036 4.591 4.640 -0.020 0.000 0.243 235 D C 1.189 177.617 176.300 0.213 0.000 1.146 235 D CA 1.415 55.499 54.000 0.141 0.000 0.877 235 D CB 0.896 41.769 40.800 0.122 0.000 1.176 235 D HN 0.386 nan 8.370 nan 0.000 0.461 236 T N 0.711 115.353 114.554 0.146 0.000 6.412 236 T HA -0.292 4.046 4.350 -0.020 0.000 0.279 236 T C 0.328 175.070 174.700 0.069 0.000 2.177 236 T CA 0.593 62.790 62.100 0.161 0.000 3.599 236 T CB -2.552 66.460 68.868 0.241 0.000 1.259 236 T HN 0.309 nan 8.240 nan 0.000 1.146 237 F N 3.854 123.602 119.950 -0.336 0.000 2.529 237 F HA 0.556 5.071 4.527 -0.019 0.000 0.365 237 F C 0.471 176.214 175.800 -0.095 0.000 1.102 237 F CA -0.227 57.443 58.000 -0.551 0.000 1.271 237 F CB 0.567 39.218 39.000 -0.581 0.000 1.120 237 F HN 0.467 nan 8.300 nan 0.000 0.579 238 H N 6.850 125.297 119.070 -1.038 0.000 2.771 238 H HA 0.314 4.858 4.556 -0.020 0.000 0.361 238 H C -2.019 172.800 175.328 -0.848 0.000 1.108 238 H CA -0.848 54.782 56.048 -0.697 0.000 1.201 238 H CB 1.587 31.167 29.762 -0.303 0.000 1.681 238 H HN 0.657 nan 8.280 nan 0.000 0.534 239 F N 4.011 123.456 119.950 -0.842 0.000 2.467 239 F HA 0.446 4.962 4.527 -0.020 0.000 0.336 239 F C -0.543 175.146 175.800 -0.185 0.000 1.123 239 F CA -0.278 57.470 58.000 -0.420 0.000 0.964 239 F CB 1.262 40.085 39.000 -0.294 0.000 1.136 239 F HN 0.506 nan 8.300 nan 0.000 0.447 248 N N 2.554 121.286 118.700 0.054 0.000 2.666 248 N HA -0.157 4.571 4.740 -0.020 0.000 0.274 248 N C -0.333 175.192 175.510 0.025 0.000 1.043 248 N CA 0.831 53.905 53.050 0.039 0.000 0.782 248 N CB -1.281 37.222 38.487 0.026 0.000 0.912 248 N HN 0.555 nan 8.380 nan 0.000 0.556 249 S N 0.216 115.942 115.700 0.043 0.000 2.562 249 S HA 0.304 4.761 4.470 -0.020 0.000 0.281 249 S C 1.366 175.971 174.600 0.007 0.000 1.333 249 S CA -0.541 57.669 58.200 0.017 0.000 1.052 249 S CB 0.521 63.774 63.200 0.089 0.000 0.884 249 S HN 0.449 nan 8.310 nan 0.000 0.506 250 L N 4.550 125.755 121.223 -0.030 0.000 2.808 250 L HA 0.386 4.714 4.340 -0.020 0.000 0.246 250 L C 0.002 176.848 176.870 -0.040 0.000 1.153 250 L CA -0.187 54.636 54.840 -0.027 0.000 0.956 250 L CB -0.072 41.964 42.059 -0.039 0.000 1.270 250 L HN 0.578 nan 8.230 nan 0.000 0.528 251 I N 1.193 121.741 120.570 -0.038 0.000 2.618 251 I HA -0.039 4.119 4.170 -0.020 0.000 0.284 251 I C 1.169 177.281 176.117 -0.008 0.000 1.146 251 I CA 0.273 61.541 61.300 -0.052 0.000 1.425 251 I CB 0.764 38.749 38.000 -0.025 0.000 1.383 251 I HN 0.143 nan 8.210 nan 0.000 0.562 252 K N 4.956 125.334 120.400 -0.037 0.000 2.365 252 K HA 0.202 4.509 4.320 -0.020 0.000 0.195 252 K C 0.302 176.915 176.600 0.022 0.000 1.079 252 K CA 0.485 56.772 56.287 -0.001 0.000 0.979 252 K CB 0.401 32.889 32.500 -0.020 0.000 0.929 252 K HN 0.475 nan 8.250 nan 0.000 0.523 253 K N -0.139 120.246 120.400 -0.026 0.000 2.468 253 K HA 0.329 4.637 4.320 -0.020 0.000 0.252 253 K C -1.828 174.746 176.600 -0.043 0.000 0.932 253 K CA -0.503 55.783 56.287 -0.002 0.000 0.794 253 K CB 1.530 34.000 32.500 -0.051 0.000 1.241 253 K HN -0.130 nan 8.250 nan 0.000 0.428 254 F N 2.330 122.203 119.950 -0.129 0.000 2.539 254 F HA 0.394 4.909 4.527 -0.020 0.000 0.318 254 F C -0.922 174.668 175.800 -0.349 0.000 1.135 254 F CA -0.530 57.316 58.000 -0.257 0.000 0.915 254 F CB 2.262 41.144 39.000 -0.197 0.000 1.176 254 F HN 0.381 nan 8.300 nan 0.000 0.440 255 T N 5.776 120.265 114.554 -0.109 0.000 2.829 255 T HA 0.530 4.868 4.350 -0.020 0.000 0.280 255 T C -1.224 173.245 174.700 -0.385 0.000 0.999 255 T CA -0.325 61.647 62.100 -0.214 0.000 0.983 255 T CB 1.042 69.766 68.868 -0.239 0.000 0.968 255 T HN 0.257 nan 8.240 nan 0.000 0.446 256 F N 1.935 121.769 119.950 -0.194 0.000 2.507 256 F HA 0.666 5.181 4.527 -0.020 0.000 0.325 256 F C 0.448 176.198 175.800 -0.083 0.000 1.116 256 F CA -1.014 56.900 58.000 -0.143 0.000 0.930 256 F CB 1.770 40.628 39.000 -0.237 0.000 1.146 256 F HN 0.236 nan 8.300 nan 0.000 0.447 257 R N 2.317 122.865 120.500 0.080 0.000 2.538 257 R HA 0.352 4.680 4.340 -0.020 0.000 0.292 257 R C -0.327 176.001 176.300 0.047 0.000 1.008 257 R CA -0.564 55.559 56.100 0.039 0.000 0.896 257 R CB 0.980 31.259 30.300 -0.034 0.000 1.187 257 R HN 0.719 nan 8.270 nan 0.000 0.440 258 N N 1.687 120.420 118.700 0.056 0.000 2.735 258 N HA -0.180 4.548 4.740 -0.020 0.000 0.248 258 N C -0.848 174.699 175.510 0.062 0.000 1.083 258 N CA 1.213 54.293 53.050 0.049 0.000 0.703 258 N CB -0.748 37.764 38.487 0.042 0.000 1.005 258 N HN 0.367 nan 8.380 nan 0.000 0.550 259 V N -2.482 117.485 119.914 0.088 0.000 2.863 259 V HA 0.524 4.632 4.120 -0.020 0.000 0.307 259 V C 0.610 176.736 176.094 0.053 0.000 1.061 259 V CA -0.725 61.630 62.300 0.092 0.000 1.024 259 V CB 1.670 33.585 31.823 0.153 0.000 1.049 259 V HN 0.156 nan 8.190 nan 0.000 0.471 260 K N 3.681 124.108 120.400 0.045 0.000 2.264 260 K HA 0.680 4.987 4.320 -0.020 0.000 0.277 260 K C -0.802 175.802 176.600 0.007 0.000 1.067 260 K CA -0.122 56.179 56.287 0.023 0.000 0.900 260 K CB 1.479 34.002 32.500 0.038 0.000 1.124 260 K HN 0.764 nan 8.250 nan 0.000 0.469 261 I N 1.381 121.934 120.570 -0.029 0.000 3.074 261 I HA 0.418 4.576 4.170 -0.020 0.000 0.310 261 I C -0.704 175.372 176.117 -0.069 0.000 1.153 261 I CA -0.401 60.865 61.300 -0.056 0.000 0.993 261 I CB 2.503 40.440 38.000 -0.104 0.000 1.237 261 I HN 0.743 nan 8.210 nan 0.000 0.443 262 T N -0.367 114.147 114.554 -0.067 0.000 2.812 262 T HA 0.358 4.696 4.350 -0.020 0.000 0.294 262 T C 0.158 174.813 174.700 -0.074 0.000 1.159 262 T CA -0.623 61.439 62.100 -0.063 0.000 1.008 262 T CB 1.443 70.291 68.868 -0.033 0.000 1.289 262 T HN 0.487 nan 8.240 nan 0.000 0.514 263 D N 0.415 120.772 120.400 -0.072 0.000 2.133 263 D HA -0.091 4.536 4.640 -0.020 0.000 0.195 263 D C 1.815 178.084 176.300 -0.051 0.000 0.997 263 D CA 1.571 55.522 54.000 -0.081 0.000 0.840 263 D CB 0.016 40.764 40.800 -0.087 0.000 0.947 263 D HN 0.740 nan 8.370 nan 0.000 0.452 264 E N 0.037 120.216 120.200 -0.035 0.000 2.047 264 E HA -0.116 4.222 4.350 -0.020 0.000 0.191 264 E C 2.170 178.808 176.600 0.062 0.000 0.987 264 E CA 1.352 57.754 56.400 0.003 0.000 0.799 264 E CB 0.020 29.716 29.700 -0.006 0.000 0.752 264 E HN 0.272 nan 8.360 nan 0.000 0.449 265 S N 0.867 116.587 115.700 0.034 0.000 2.428 265 S HA -0.036 4.422 4.470 -0.020 0.000 0.230 265 S C 2.036 176.648 174.600 0.019 0.000 1.014 265 S CA 0.260 58.495 58.200 0.059 0.000 0.957 265 S CB -0.208 63.017 63.200 0.042 0.000 0.784 265 S HN 0.182 nan 8.310 nan 0.000 0.499 266 L N -0.198 120.996 121.223 -0.048 0.000 2.093 266 L HA 0.021 4.349 4.340 -0.020 0.000 0.208 266 L C 2.342 179.168 176.870 -0.073 0.000 1.085 266 L CA 1.502 56.260 54.840 -0.137 0.000 0.755 266 L CB -0.389 41.535 42.059 -0.224 0.000 0.904 266 L HN 0.364 nan 8.230 nan 0.000 0.435 267 F N 0.523 120.384 119.950 -0.149 0.000 2.134 267 F HA -0.257 4.258 4.527 -0.020 0.000 0.299 267 F C 2.645 178.388 175.800 -0.094 0.000 1.097 267 F CA 1.490 59.407 58.000 -0.137 0.000 1.264 267 F CB -0.138 38.783 39.000 -0.131 0.000 1.001 267 F HN 0.117 nan 8.300 nan 0.000 0.479 268 Q N 0.025 119.809 119.800 -0.027 0.000 2.079 268 Q HA -0.110 4.218 4.340 -0.020 0.000 0.200 268 Q C 2.574 178.580 176.000 0.011 0.000 0.974 268 Q CA 1.611 57.362 55.803 -0.086 0.000 0.840 268 Q CB -0.991 27.743 28.738 -0.008 0.000 0.898 268 Q HN 0.379 nan 8.270 nan 0.000 0.430 269 V N 0.978 120.920 119.914 0.047 0.000 2.407 269 V HA -0.240 3.868 4.120 -0.020 0.000 0.248 269 V C 2.256 178.218 176.094 -0.220 0.000 1.055 269 V CA 1.637 63.886 62.300 -0.085 0.000 1.049 269 V CB -0.478 31.192 31.823 -0.255 0.000 0.662 269 V HN 0.277 nan 8.190 nan 0.000 0.455 270 M N -0.041 119.425 119.600 -0.224 0.000 2.296 270 M HA -0.105 4.363 4.480 -0.020 0.000 0.265 270 M C 1.926 178.054 176.300 -0.286 0.000 1.064 270 M CA 1.660 56.828 55.300 -0.219 0.000 1.109 270 M CB -0.631 31.843 32.600 -0.211 0.000 1.396 270 M HN 0.176 nan 8.290 nan 0.000 0.430 271 K N -0.636 119.545 120.400 -0.365 0.000 2.097 271 K HA -0.161 4.146 4.320 -0.020 0.000 0.206 271 K C 1.815 178.181 176.600 -0.390 0.000 1.049 271 K CA 1.430 57.549 56.287 -0.280 0.000 0.933 271 K CB -0.515 31.908 32.500 -0.128 0.000 0.717 271 K HN 0.310 nan 8.250 nan 0.000 0.442 272 L N 1.243 122.006 121.223 -0.766 0.000 2.044 272 L HA -0.093 4.235 4.340 -0.020 0.000 0.205 272 L C 1.804 178.354 176.870 -0.533 0.000 1.075 272 L CA 1.493 55.611 54.840 -1.204 0.000 0.747 272 L CB -0.323 41.027 42.059 -1.182 0.000 0.903 272 L HN 0.090 nan 8.230 nan 0.000 0.435 273 L N -0.129 120.887 121.223 -0.344 0.000 2.131 273 L HA -0.180 4.148 4.340 -0.020 0.000 0.210 273 L C 2.159 178.996 176.870 -0.056 0.000 1.092 273 L CA 0.939 55.692 54.840 -0.145 0.000 0.759 273 L CB -0.891 41.111 42.059 -0.096 0.000 0.903 273 L HN 0.354 nan 8.230 nan 0.000 0.435 274 N N 0.500 119.150 118.700 -0.083 0.000 2.364 274 N HA -0.214 4.514 4.740 -0.020 0.000 0.183 274 N C 1.841 177.362 175.510 0.017 0.000 1.022 274 N CA 1.217 54.257 53.050 -0.017 0.000 0.883 274 N CB -0.152 38.314 38.487 -0.036 0.000 0.965 274 N HN 0.607 nan 8.380 nan 0.000 0.438 275 Q N 0.028 119.830 119.800 0.003 0.000 2.389 275 Q HA 0.087 4.415 4.340 -0.020 0.000 0.204 275 Q C 0.202 176.262 176.000 0.101 0.000 0.944 275 Q CA 0.397 56.243 55.803 0.072 0.000 0.908 275 Q CB 0.022 28.832 28.738 0.121 0.000 1.002 275 Q HN 0.241 nan 8.270 nan 0.000 0.493 276 I N 3.446 124.076 120.570 0.099 0.000 2.293 276 I HA -0.011 4.147 4.170 -0.020 0.000 0.299 276 I C 1.194 177.371 176.117 0.100 0.000 1.153 276 I CA -0.196 61.184 61.300 0.133 0.000 1.302 276 I CB 0.567 38.671 38.000 0.174 0.000 1.460 276 I HN 0.324 nan 8.210 nan 0.000 0.552 277 S N 3.844 119.597 115.700 0.088 0.000 2.392 277 S HA -0.185 4.273 4.470 -0.020 0.000 0.232 277 S C 1.712 176.352 174.600 0.066 0.000 1.041 277 S CA 1.347 59.590 58.200 0.072 0.000 1.026 277 S CB -0.393 62.844 63.200 0.063 0.000 0.845 277 S HN 0.722 nan 8.310 nan 0.000 0.465 278 G N 0.482 109.321 108.800 0.065 0.000 3.434 278 G HA2 0.430 4.378 3.960 -0.020 0.000 0.258 278 G HA3 0.430 4.378 3.960 -0.020 0.000 0.258 278 G C -0.001 174.938 174.900 0.064 0.000 1.128 278 G CA -0.524 44.609 45.100 0.056 0.000 0.792 278 G HN 0.475 nan 8.290 nan 0.000 0.539 279 L N 1.208 122.481 121.223 0.084 0.000 2.562 279 L HA 0.241 4.569 4.340 -0.020 0.000 0.271 279 L C 0.997 177.924 176.870 0.095 0.000 1.167 279 L CA 0.375 55.275 54.840 0.100 0.000 0.917 279 L CB 0.433 42.567 42.059 0.125 0.000 1.187 279 L HN 0.112 nan 8.230 nan 0.000 0.482 280 L N 3.359 124.637 121.223 0.092 0.000 2.575 280 L HA 0.350 4.678 4.340 -0.020 0.000 0.228 280 L C 0.270 177.215 176.870 0.125 0.000 1.075 280 L CA 0.039 54.933 54.840 0.091 0.000 0.867 280 L CB 0.055 42.156 42.059 0.071 0.000 1.097 280 L HN 0.599 nan 8.230 nan 0.000 0.485 281 E N 0.986 121.287 120.200 0.167 0.000 2.275 281 E HA 0.517 4.854 4.350 -0.020 0.000 0.270 281 E C -1.612 175.160 176.600 0.286 0.000 0.882 281 E CA -0.566 56.005 56.400 0.286 0.000 0.758 281 E CB 3.266 33.194 29.700 0.380 0.000 1.195 281 E HN -0.158 nan 8.360 nan 0.000 0.419 282 L N 2.337 123.774 121.223 0.357 0.000 2.406 282 L HA 0.355 4.683 4.340 -0.020 0.000 0.270 282 L C -1.152 175.942 176.870 0.375 0.000 0.982 282 L CA -0.260 54.735 54.840 0.259 0.000 0.843 282 L CB 1.662 43.828 42.059 0.178 0.000 1.225 282 L HN 0.552 nan 8.230 nan 0.000 0.412 283 E N 3.785 124.087 120.200 0.168 0.000 2.055 283 E HA 0.242 4.580 4.350 -0.020 0.000 0.274 283 E C -0.776 175.861 176.600 0.062 0.000 0.949 283 E CA -0.194 56.275 56.400 0.115 0.000 0.775 283 E CB 0.578 30.077 29.700 -0.336 0.000 1.097 283 E HN 0.637 nan 8.360 nan 0.000 0.404 284 F N 2.202 122.284 119.950 0.221 0.000 2.668 284 F HA 0.136 4.651 4.527 -0.020 0.000 0.301 284 F C 0.598 176.452 175.800 0.090 0.000 1.106 284 F CA -0.342 57.755 58.000 0.162 0.000 1.289 284 F CB 0.372 39.461 39.000 0.149 0.000 1.006 284 F HN 0.255 nan 8.300 nan 0.000 0.535 285 S N 0.187 115.990 115.700 0.172 0.000 2.593 285 S HA 0.308 4.766 4.470 -0.020 0.000 0.269 285 S C 0.768 175.379 174.600 0.018 0.000 1.334 285 S CA -0.586 57.597 58.200 -0.027 0.000 1.015 285 S CB 0.553 63.486 63.200 -0.446 0.000 0.912 285 S HN 0.444 nan 8.310 nan 0.000 0.541 286 R N 0.541 121.044 120.500 0.005 0.000 3.423 286 R HA -0.124 4.204 4.340 -0.020 0.000 0.271 286 R C -0.712 175.603 176.300 0.025 0.000 1.093 286 R CA 0.698 56.810 56.100 0.020 0.000 0.730 286 R CB -2.515 27.803 30.300 0.029 0.000 1.190 286 R HN 0.734 nan 8.270 nan 0.000 0.437 287 N N 0.862 119.566 118.700 0.006 0.000 2.299 287 N HA 0.006 4.734 4.740 -0.020 0.000 0.246 287 N C -0.289 175.175 175.510 -0.077 0.000 1.254 287 N CA -0.236 52.820 53.050 0.009 0.000 0.879 287 N CB 0.785 39.329 38.487 0.095 0.000 1.214 287 N HN 0.181 nan 8.380 nan 0.000 0.510 288 Q N 0.366 120.093 119.800 -0.121 0.000 2.457 288 Q HA -0.184 4.144 4.340 -0.020 0.000 0.283 288 Q C -0.616 175.227 176.000 -0.262 0.000 1.234 288 Q CA 0.606 56.309 55.803 -0.168 0.000 0.877 288 Q CB -1.587 27.093 28.738 -0.096 0.000 1.250 288 Q HN 0.310 nan 8.270 nan 0.000 0.481 289 L N 0.125 121.097 121.223 -0.419 0.000 2.426 289 L HA 0.057 4.385 4.340 -0.020 0.000 0.271 289 L C 1.650 178.069 176.870 -0.751 0.000 1.169 289 L CA 1.148 55.640 54.840 -0.581 0.000 0.836 289 L CB 0.498 42.089 42.059 -0.780 0.000 1.112 289 L HN 0.078 nan 8.230 nan 0.000 0.465 290 K N 0.305 120.454 120.400 -0.419 0.000 2.435 290 K HA 0.246 4.553 4.320 -0.020 0.000 0.199 290 K C -0.033 176.617 176.600 0.083 0.000 1.153 290 K CA 0.304 56.466 56.287 -0.209 0.000 0.974 290 K CB 0.731 33.173 32.500 -0.096 0.000 0.997 290 K HN 0.783 nan 8.250 nan 0.000 0.547 291 S N -0.554 115.219 115.700 0.122 0.000 2.661 291 S HA 0.579 5.037 4.470 -0.020 0.000 0.268 291 S C -1.162 173.568 174.600 0.216 0.000 1.162 291 S CA -0.860 57.512 58.200 0.287 0.000 0.817 291 S CB 1.573 64.840 63.200 0.112 0.000 1.141 291 S HN -0.027 nan 8.310 nan 0.000 0.477 292 V N -2.847 117.127 119.914 0.099 0.000 3.012 292 V HA 0.833 4.941 4.120 -0.020 0.000 0.307 292 V C -3.396 172.611 176.094 -0.146 0.000 1.166 292 V CA -2.363 59.889 62.300 -0.080 0.000 0.974 292 V CB 0.958 32.661 31.823 -0.200 0.000 1.040 292 V HN 0.793 nan 8.190 nan 0.000 0.428 293 P HA 0.291 nan 4.420 nan 0.000 0.271 293 P C -0.866 176.180 177.300 -0.423 0.000 1.218 293 P CA 0.116 63.063 63.100 -0.255 0.000 0.780 293 P CB 0.250 31.814 31.700 -0.227 0.000 0.901 294 D N 1.366 121.511 120.400 -0.425 0.000 2.488 294 D HA 0.253 4.881 4.640 -0.020 0.000 0.238 294 D C 1.625 177.359 176.300 -0.944 0.000 1.138 294 D CA 1.658 55.218 54.000 -0.732 0.000 0.873 294 D CB -0.132 40.452 40.800 -0.360 0.000 1.183 294 D HN 0.665 nan 8.370 nan 0.000 0.458 295 G N 2.008 109.723 108.800 -1.808 0.000 2.184 295 G HA2 -0.374 3.574 3.960 -0.020 0.000 0.264 295 G HA3 -0.374 3.574 3.960 -0.020 0.000 0.264 295 G C 1.188 175.807 174.900 -0.468 0.000 0.975 295 G CA 0.403 45.003 45.100 -0.834 0.000 0.642 295 G HN 0.539 nan 8.290 nan 0.000 0.536 296 I N -0.037 120.146 120.570 -0.645 0.000 2.248 296 I HA -0.035 4.123 4.170 -0.020 0.000 0.248 296 I C 2.066 177.972 176.117 -0.351 0.000 1.107 296 I CA 1.857 62.863 61.300 -0.490 0.000 1.373 296 I CB -0.245 37.305 38.000 -0.750 0.000 1.055 296 I HN 0.339 nan 8.210 nan 0.000 0.418 297 F N -0.409 119.492 119.950 -0.082 0.000 2.693 297 F HA 0.091 4.607 4.527 -0.020 0.000 0.303 297 F C 1.588 177.474 175.800 0.143 0.000 1.097 297 F CA -0.434 57.508 58.000 -0.096 0.000 1.330 297 F CB -0.245 38.408 39.000 -0.579 0.000 1.067 297 F HN 0.007 nan 8.300 nan 0.000 0.565 298 D N 0.714 121.296 120.400 0.303 0.000 2.309 298 D HA -0.093 4.535 4.640 -0.020 0.000 0.212 298 D C 1.742 178.172 176.300 0.216 0.000 0.968 298 D CA 0.971 55.152 54.000 0.301 0.000 0.882 298 D CB -0.135 40.795 40.800 0.215 0.000 0.918 298 D HN 0.324 nan 8.370 nan 0.000 0.503 299 R N -0.331 120.271 120.500 0.171 0.000 2.362 299 R HA 0.267 4.595 4.340 -0.020 0.000 0.227 299 R C 0.527 176.908 176.300 0.134 0.000 0.905 299 R CA -0.104 56.071 56.100 0.125 0.000 1.067 299 R CB 0.549 30.894 30.300 0.075 0.000 1.078 299 R HN 0.084 nan 8.270 nan 0.000 0.516 300 L N 2.155 123.490 121.223 0.186 0.000 2.796 300 L HA 0.109 4.436 4.340 -0.020 0.000 0.235 300 L C 1.347 178.318 176.870 0.168 0.000 1.344 300 L CA -0.153 54.791 54.840 0.174 0.000 1.245 300 L CB 0.188 42.370 42.059 0.205 0.000 1.556 300 L HN 0.205 nan 8.230 nan 0.000 0.423 301 T N -5.079 109.554 114.554 0.133 0.000 2.929 301 T HA -0.130 4.208 4.350 -0.020 0.000 0.271 301 T C 1.639 176.388 174.700 0.082 0.000 1.085 301 T CA 1.207 63.371 62.100 0.107 0.000 1.125 301 T CB 0.010 68.928 68.868 0.084 0.000 0.874 301 T HN 0.331 nan 8.240 nan 0.000 0.494 302 S N 0.540 116.289 115.700 0.081 0.000 2.575 302 S HA 0.356 4.814 4.470 -0.020 0.000 0.215 302 S C 0.390 175.031 174.600 0.069 0.000 0.966 302 S CA -0.579 57.660 58.200 0.065 0.000 0.911 302 S CB -0.319 62.918 63.200 0.062 0.000 0.780 302 S HN 0.390 nan 8.310 nan 0.000 0.514 303 L N 2.389 123.666 121.223 0.090 0.000 2.490 303 L HA 0.079 4.407 4.340 -0.020 0.000 0.274 303 L C 0.983 177.887 176.870 0.057 0.000 1.201 303 L CA 0.976 55.871 54.840 0.092 0.000 0.869 303 L CB 0.542 42.678 42.059 0.128 0.000 1.123 303 L HN 0.131 nan 8.230 nan 0.000 0.484 304 Q N 2.961 122.786 119.800 0.043 0.000 2.442 304 Q HA 0.230 4.558 4.340 -0.020 0.000 0.228 304 Q C -0.334 175.640 176.000 -0.043 0.000 0.902 304 Q CA 0.403 56.208 55.803 0.002 0.000 0.933 304 Q CB 0.716 29.460 28.738 0.011 0.000 1.071 304 Q HN 0.550 nan 8.270 nan 0.000 0.562 305 K N 0.570 120.947 120.400 -0.039 0.000 2.464 305 K HA 0.607 4.914 4.320 -0.020 0.000 0.253 305 K C -1.500 175.006 176.600 -0.156 0.000 0.933 305 K CA -0.467 55.700 56.287 -0.200 0.000 0.801 305 K CB 2.970 35.265 32.500 -0.341 0.000 1.271 305 K HN -0.060 nan 8.250 nan 0.000 0.430 306 I N 1.102 121.501 120.570 -0.285 0.000 2.722 306 I HA 0.452 4.610 4.170 -0.020 0.000 0.295 306 I C -1.489 174.547 176.117 -0.134 0.000 1.161 306 I CA -0.645 60.626 61.300 -0.048 0.000 1.032 306 I CB 1.593 39.577 38.000 -0.027 0.000 1.244 306 I HN 0.626 nan 8.210 nan 0.000 0.421 307 W N 7.997 129.350 121.300 0.088 0.000 2.532 307 W HA 0.438 5.086 4.660 -0.021 0.000 0.321 307 W C -0.387 176.199 176.519 0.112 0.000 1.037 307 W CA -0.480 56.926 57.345 0.101 0.000 1.220 307 W CB 1.810 31.298 29.460 0.046 0.000 1.361 307 W HN 0.429 nan 8.180 nan 0.000 0.468 308 L N 2.406 123.822 121.223 0.322 0.000 3.217 308 L HA 0.021 4.349 4.340 -0.020 0.000 0.288 308 L C 0.776 177.937 176.870 0.484 0.000 1.202 308 L CA -0.331 54.753 54.840 0.406 0.000 1.027 308 L CB -0.142 42.105 42.059 0.314 0.000 1.427 308 L HN 0.437 nan 8.230 nan 0.000 0.600 309 H N -1.973 117.337 119.070 0.401 0.000 2.598 309 H HA 0.197 4.741 4.556 -0.020 0.000 0.371 309 H C 0.454 175.935 175.328 0.256 0.000 1.468 309 H CA 0.078 56.327 56.048 0.335 0.000 1.454 309 H CB -0.097 29.815 29.762 0.250 0.000 1.579 309 H HN 0.008 nan 8.280 nan 0.000 0.611 310 T N 0.179 114.974 114.554 0.401 0.000 3.882 310 T HA -0.245 4.093 4.350 -0.020 0.000 0.366 310 T C -0.904 173.828 174.700 0.053 0.000 0.760 310 T CA 1.223 63.459 62.100 0.226 0.000 1.931 310 T CB -2.365 66.665 68.868 0.270 0.000 1.807 310 T HN 0.909 nan 8.240 nan 0.000 0.790 311 N N 0.918 119.601 118.700 -0.029 0.000 2.264 311 N HA 0.420 5.148 4.740 -0.020 0.000 0.288 311 N C -2.879 172.383 175.510 -0.415 0.000 1.094 311 N CA -1.835 51.000 53.050 -0.358 0.000 0.817 311 N CB 2.354 40.377 38.487 -0.773 0.000 1.604 311 N HN -0.080 nan 8.380 nan 0.000 0.473 312 P HA 0.084 nan 4.420 nan 0.000 0.225 312 P C -0.982 176.205 177.300 -0.188 0.000 1.813 312 P CA -0.261 62.725 63.100 -0.190 0.000 1.013 312 P CB -0.516 31.111 31.700 -0.123 0.000 1.961 313 W N 1.481 122.799 121.300 0.030 0.000 2.295 313 W HA 0.011 4.658 4.660 -0.021 0.000 0.335 313 W C 1.064 177.594 176.519 0.018 0.000 1.351 313 W CA -0.153 57.206 57.345 0.023 0.000 1.273 313 W CB 0.188 29.668 29.460 0.034 0.000 1.214 313 W HN 0.264 nan 8.180 nan 0.000 0.563 314 D N 3.840 124.396 120.400 0.259 0.000 2.393 314 D HA 0.090 4.718 4.640 -0.020 0.000 0.232 314 D C -0.114 176.281 176.300 0.158 0.000 1.192 314 D CA -0.332 53.759 54.000 0.152 0.000 0.882 314 D CB 0.387 41.247 40.800 0.100 0.000 1.038 314 D HN 0.352 nan 8.370 nan 0.000 0.499 315 c N 3.492 122.171 118.600 0.131 0.000 2.377 315 c HA 0.137 4.695 4.570 -0.020 0.000 0.341 315 c C 0.983 175.110 174.090 0.061 0.000 1.304 315 c CA -0.445 55.941 56.329 0.094 0.000 1.690 315 c CB -2.368 40.193 42.510 0.085 0.000 1.808 315 c HN 0.613 nan 8.230 nan 0.000 0.592 316 S N -1.074 114.661 115.700 0.058 0.000 2.560 316 S HA 0.049 4.507 4.470 -0.020 0.000 0.284 316 S C 1.094 175.716 174.600 0.037 0.000 1.327 316 S CA -0.393 57.832 58.200 0.041 0.000 1.055 316 S CB 0.622 63.843 63.200 0.036 0.000 0.868 316 S HN 0.552 nan 8.310 nan 0.000 0.506 317 c N 3.428 122.044 118.600 0.027 0.000 2.436 317 c HA 0.031 4.589 4.570 -0.020 0.000 0.277 317 c C -0.162 173.943 174.090 0.025 0.000 1.241 317 c CA 1.040 57.383 56.329 0.024 0.000 1.721 317 c CB -1.957 40.564 42.510 0.018 0.000 2.043 317 c HN 0.819 nan 8.230 nan 0.000 0.472 318 P HA -0.177 nan 4.420 nan 0.000 0.215 318 P C 1.675 178.990 177.300 0.026 0.000 1.163 318 P CA 1.599 64.710 63.100 0.019 0.000 0.894 318 P CB -0.230 31.477 31.700 0.012 0.000 0.791 319 R N -0.509 120.008 120.500 0.028 0.000 2.096 319 R HA -0.109 4.219 4.340 -0.020 0.000 0.240 319 R C 2.153 178.484 176.300 0.052 0.000 1.139 319 R CA 1.386 57.507 56.100 0.036 0.000 0.952 319 R CB -0.843 29.482 30.300 0.041 0.000 0.854 319 R HN 0.168 nan 8.270 nan 0.000 0.436 320 I N 0.815 121.415 120.570 0.051 0.000 3.684 320 I HA -0.126 4.032 4.170 -0.020 0.000 0.304 320 I C 0.923 177.058 176.117 0.029 0.000 1.278 320 I CA 0.473 61.797 61.300 0.041 0.000 1.272 320 I CB -0.145 37.876 38.000 0.035 0.000 1.029 320 I HN 0.232 nan 8.210 nan 0.000 0.458 321 D N 0.984 121.412 120.400 0.046 0.000 2.103 321 D HA -0.345 4.282 4.640 -0.020 0.000 0.190 321 D C 1.968 178.311 176.300 0.071 0.000 0.997 321 D CA 1.988 56.018 54.000 0.050 0.000 0.833 321 D CB -0.309 40.526 40.800 0.058 0.000 0.961 321 D HN 0.457 nan 8.370 nan 0.000 0.447 322 Y N 0.347 120.643 120.300 -0.005 0.000 2.097 322 Y HA -0.193 4.345 4.550 -0.020 0.000 0.282 322 Y C 2.122 178.051 175.900 0.047 0.000 1.152 322 Y CA 1.699 59.806 58.100 0.012 0.000 1.136 322 Y CB -0.819 37.618 38.460 -0.037 0.000 0.975 322 Y HN 0.127 nan 8.280 nan 0.000 0.498 323 L N 0.378 121.517 121.223 -0.140 0.000 2.046 323 L HA -0.172 4.156 4.340 -0.020 0.000 0.208 323 L C 2.677 179.459 176.870 -0.146 0.000 1.077 323 L CA 2.322 57.020 54.840 -0.235 0.000 0.747 323 L CB -1.265 40.658 42.059 -0.227 0.000 0.896 323 L HN 0.484 nan 8.230 nan 0.000 0.432 324 S N -0.806 114.829 115.700 -0.109 0.000 2.368 324 S HA -0.222 4.235 4.470 -0.020 0.000 0.225 324 S C 2.128 176.691 174.600 -0.063 0.000 1.030 324 S CA 1.109 59.262 58.200 -0.078 0.000 0.999 324 S CB -0.683 62.486 63.200 -0.053 0.000 0.844 324 S HN 0.494 nan 8.310 nan 0.000 0.459 325 R N -0.396 120.065 120.500 -0.065 0.000 2.075 325 R HA -0.041 4.287 4.340 -0.020 0.000 0.232 325 R C 2.127 178.379 176.300 -0.080 0.000 1.126 325 R CA 1.492 57.556 56.100 -0.061 0.000 0.963 325 R CB -0.442 29.839 30.300 -0.031 0.000 0.858 325 R HN 0.635 nan 8.270 nan 0.000 0.435 326 W N 1.413 122.509 121.300 -0.340 0.000 2.358 326 W HA -0.134 4.513 4.660 -0.021 0.000 0.303 326 W C 1.553 177.953 176.519 -0.198 0.000 1.208 326 W CA 1.230 58.380 57.345 -0.326 0.000 1.274 326 W CB -0.164 28.964 29.460 -0.555 0.000 1.138 326 W HN -0.032 nan 8.180 nan 0.000 0.515 327 L N 0.685 121.953 121.223 0.075 0.000 2.131 327 L HA -0.244 4.084 4.340 -0.020 0.000 0.210 327 L C 2.198 178.954 176.870 -0.191 0.000 1.092 327 L CA 1.200 56.014 54.840 -0.043 0.000 0.759 327 L CB -0.854 41.214 42.059 0.015 0.000 0.903 327 L HN 0.073 nan 8.230 nan 0.000 0.435 328 N N -0.068 118.537 118.700 -0.158 0.000 2.300 328 N HA -0.096 4.632 4.740 -0.020 0.000 0.179 328 N C 1.706 177.098 175.510 -0.196 0.000 1.016 328 N CA 0.867 53.827 53.050 -0.150 0.000 0.876 328 N CB 0.137 38.564 38.487 -0.100 0.000 0.979 328 N HN 0.392 nan 8.380 nan 0.000 0.432 329 K N 0.693 120.938 120.400 -0.259 0.000 2.062 329 K HA 0.088 4.396 4.320 -0.020 0.000 0.205 329 K C 0.385 176.766 176.600 -0.365 0.000 1.051 329 K CA 0.666 56.789 56.287 -0.273 0.000 0.941 329 K CB 0.133 32.469 32.500 -0.273 0.000 0.719 329 K HN 0.113 nan 8.250 nan 0.000 0.440 330 N N 1.565 119.911 118.700 -0.591 0.000 3.131 330 N HA 0.013 4.741 4.740 -0.020 0.000 0.312 330 N C 0.495 175.730 175.510 -0.457 0.000 1.433 330 N CA 0.045 52.711 53.050 -0.641 0.000 1.141 330 N CB 1.096 38.845 38.487 -1.230 0.000 1.431 330 N HN 0.142 nan 8.380 nan 0.000 0.523 331 S N 0.082 115.604 115.700 -0.297 0.000 2.440 331 S HA -0.168 4.290 4.470 -0.020 0.000 0.240 331 S C 1.431 175.926 174.600 -0.175 0.000 1.014 331 S CA 0.963 59.040 58.200 -0.206 0.000 0.980 331 S CB 0.111 63.220 63.200 -0.151 0.000 0.775 331 S HN 0.267 nan 8.310 nan 0.000 0.499 332 Q N 0.604 120.295 119.800 -0.182 0.000 2.384 332 Q HA 0.261 4.588 4.340 -0.020 0.000 0.207 332 Q C 1.684 177.588 176.000 -0.160 0.000 0.904 332 Q CA 0.355 56.070 55.803 -0.147 0.000 0.933 332 Q CB -0.025 28.640 28.738 -0.121 0.000 1.077 332 Q HN 0.684 nan 8.270 nan 0.000 0.522 333 K N 1.156 121.439 120.400 -0.194 0.000 2.076 333 K HA -0.041 4.266 4.320 -0.020 0.000 0.204 333 K C 0.897 177.386 176.600 -0.185 0.000 1.051 333 K CA 0.209 56.394 56.287 -0.172 0.000 0.949 333 K CB 0.110 32.518 32.500 -0.152 0.000 0.726 333 K HN 0.181 nan 8.250 nan 0.000 0.443 334 E N 2.196 122.310 120.200 -0.145 0.000 2.417 334 E HA -0.084 4.254 4.350 -0.020 0.000 0.261 334 E C -0.665 175.794 176.600 -0.235 0.000 1.000 334 E CA -0.005 56.310 56.400 -0.143 0.000 0.919 334 E CB 0.511 30.181 29.700 -0.049 0.000 0.955 334 E HN -0.009 nan 8.360 nan 0.000 0.455 335 Q N 2.832 122.388 119.800 -0.408 0.000 2.325 335 Q HA 0.442 4.770 4.340 -0.020 0.000 0.262 335 Q C 0.296 176.211 176.000 -0.142 0.000 0.968 335 Q CA 0.142 55.669 55.803 -0.459 0.000 0.877 335 Q CB 1.612 29.652 28.738 -1.164 0.000 1.253 335 Q HN 0.888 nan 8.270 nan 0.000 0.448 336 G N 1.870 110.652 108.800 -0.030 0.000 2.660 336 G HA2 -0.191 3.757 3.960 -0.020 0.000 0.215 336 G HA3 -0.191 3.757 3.960 -0.020 0.000 0.215 336 G C -0.834 174.099 174.900 0.054 0.000 1.345 336 G CA -0.240 44.882 45.100 0.037 0.000 0.877 336 G HN 0.644 nan 8.290 nan 0.000 0.549 337 S N -0.449 115.298 115.700 0.079 0.000 2.789 337 S HA 0.732 5.190 4.470 -0.020 0.000 0.286 337 S C 0.334 175.037 174.600 0.171 0.000 1.153 337 S CA 0.900 59.154 58.200 0.090 0.000 1.084 337 S CB 0.414 63.641 63.200 0.044 0.000 1.036 337 S HN 2.225 nan 8.310 nan 0.000 0.484 338 A N 5.099 128.033 122.820 0.190 0.000 2.511 338 A HA 0.479 4.787 4.320 -0.020 0.000 0.242 338 A C 0.109 177.824 177.584 0.218 0.000 1.069 338 A CA 0.158 52.361 52.037 0.276 0.000 0.763 338 A CB 0.186 19.262 19.000 0.127 0.000 1.001 338 A HN 0.810 nan 8.150 nan 0.000 0.498 339 K N 1.253 121.848 120.400 0.325 0.000 2.267 339 K HA 0.468 4.776 4.320 -0.020 0.000 0.246 339 K C -1.011 175.771 176.600 0.303 0.000 0.954 339 K CA -0.685 55.744 56.287 0.236 0.000 0.824 339 K CB 1.850 34.452 32.500 0.170 0.000 1.167 339 K HN 0.687 nan 8.250 nan 0.000 0.431 340 c N 2.070 120.790 118.600 0.201 0.000 2.601 340 c HA 0.149 4.707 4.570 -0.020 0.000 0.409 340 c C 0.994 175.172 174.090 0.147 0.000 1.293 340 c CA -0.654 55.792 56.329 0.196 0.000 2.101 340 c CB -0.136 42.450 42.510 0.125 0.000 2.639 340 c HN 0.855 nan 8.230 nan 0.000 0.592 341 S N 2.428 118.208 115.700 0.134 0.000 2.562 341 S HA 0.499 4.957 4.470 -0.020 0.000 0.281 341 S C 0.978 175.616 174.600 0.064 0.000 1.333 341 S CA 0.206 58.452 58.200 0.077 0.000 1.052 341 S CB 0.604 63.834 63.200 0.050 0.000 0.884 341 S HN 1.951 nan 8.310 nan 0.000 0.506 342 G N 2.675 111.505 108.800 0.049 0.000 5.347 342 G HA2 -0.413 3.534 3.960 -0.020 0.000 0.299 342 G HA3 -0.413 3.534 3.960 -0.020 0.000 0.299 342 G C 1.394 176.319 174.900 0.042 0.000 1.492 342 G CA 1.120 46.244 45.100 0.040 0.000 0.991 342 G HN 1.907 nan 8.290 nan 0.000 0.749 343 S N 1.196 116.924 115.700 0.046 0.000 2.402 343 S HA 0.314 4.772 4.470 -0.020 0.000 0.229 343 S C 2.682 177.310 174.600 0.047 0.000 1.021 343 S CA 2.010 60.235 58.200 0.042 0.000 0.974 343 S CB -0.386 62.838 63.200 0.041 0.000 0.800 343 S HN 2.773 nan 8.310 nan 0.000 0.484 344 G N 1.172 110.009 108.800 0.062 0.000 2.148 344 G HA2 -0.275 3.673 3.960 -0.020 0.000 0.254 344 G HA3 -0.275 3.673 3.960 -0.020 0.000 0.254 344 G C -0.045 174.894 174.900 0.064 0.000 0.981 344 G CA 0.420 45.561 45.100 0.067 0.000 0.670 344 G HN 0.652 nan 8.290 nan 0.000 0.528 345 K N 0.761 121.196 120.400 0.059 0.000 2.202 345 K HA 0.397 4.705 4.320 -0.020 0.000 0.264 345 K C -2.386 174.246 176.600 0.054 0.000 1.010 345 K CA -1.733 54.582 56.287 0.046 0.000 0.940 345 K CB 0.627 33.149 32.500 0.036 0.000 0.983 345 K HN 0.011 nan 8.250 nan 0.000 0.475 346 P HA -0.081 nan 4.420 nan 0.000 0.265 346 P C 0.700 178.008 177.300 0.013 0.000 1.193 346 P CA 0.005 63.124 63.100 0.032 0.000 0.765 346 P CB 0.607 32.316 31.700 0.015 0.000 0.823 347 V N 4.766 124.676 119.914 -0.007 0.000 2.392 347 V HA -0.277 3.831 4.120 -0.020 0.000 0.249 347 V C 2.245 178.301 176.094 -0.063 0.000 1.059 347 V CA 2.274 64.536 62.300 -0.063 0.000 1.051 347 V CB -1.134 30.557 31.823 -0.220 0.000 0.658 347 V HN 0.658 nan 8.190 nan 0.000 0.455 348 R N 1.329 121.796 120.500 -0.055 0.000 2.328 348 R HA -0.068 4.260 4.340 -0.020 0.000 0.207 348 R C 1.968 178.246 176.300 -0.036 0.000 1.056 348 R CA 1.317 57.387 56.100 -0.050 0.000 1.016 348 R CB -0.650 29.619 30.300 -0.051 0.000 0.872 348 R HN 0.602 nan 8.270 nan 0.000 0.471 349 S N 0.278 115.965 115.700 -0.022 0.000 2.558 349 S HA 0.153 4.611 4.470 -0.020 0.000 0.217 349 S C 0.818 175.412 174.600 -0.010 0.000 0.975 349 S CA -0.448 57.743 58.200 -0.014 0.000 0.912 349 S CB 0.048 63.246 63.200 -0.004 0.000 0.776 349 S HN 0.143 nan 8.310 nan 0.000 0.526 350 I N 2.617 123.180 120.570 -0.012 0.000 2.395 350 I HA 0.399 4.556 4.170 -0.020 0.000 0.289 350 I C -0.564 175.547 176.117 -0.010 0.000 1.023 350 I CA -0.947 60.350 61.300 -0.006 0.000 1.350 350 I CB 0.548 38.547 38.000 -0.002 0.000 1.409 350 I HN 0.167 nan 8.210 nan 0.000 0.507 351 I N 6.222 126.789 120.570 -0.005 0.000 2.439 351 I HA 0.287 4.445 4.170 -0.020 0.000 0.285 351 I C -0.269 175.848 176.117 0.001 0.000 1.021 351 I CA -0.007 61.290 61.300 -0.005 0.000 1.091 351 I CB 1.517 39.513 38.000 -0.007 0.000 1.242 351 I HN 0.460 nan 8.210 nan 0.000 0.439 352 c N 7.301 125.904 118.600 0.004 0.000 2.350 352 c HA 0.619 5.177 4.570 -0.020 0.000 0.348 352 c C -1.162 172.933 174.090 0.008 0.000 1.260 352 c CA -0.785 55.550 56.329 0.009 0.000 1.966 352 c CB 0.131 42.649 42.510 0.015 0.000 2.380 352 c HN 0.624 nan 8.230 nan 0.000 0.535 353 P HA 0.000 nan 4.420 nan 0.000 0.216 353 P CA 0.000 63.104 63.100 0.007 0.000 0.800 353 P CB 0.000 31.703 31.700 0.006 0.000 0.726