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 3lvf_1_O DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG SETVVSGASC DATA SEQUENCE TTNSLAPVAK VLNDDFGLVE GLMTTIHAYT GDQNTQDAPH RKGDKRRARA DATA SEQUENCE AAENIIPNST GAAKAIGKVI PEIDGKLDGG AQRVPVATGS LTELTVVLEK DATA SEQUENCE QDVTVEQVNE AMKNASNESF GYTEDEIVSS DVVGMTYGSL FDATQTRVMS DATA SEQUENCE VGDRQLVKVA AWYDNEMSYT AQLVRTLAYL AELS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 V N 2.522 122.407 119.914 -0.049 0.000 2.529 3 V HA 0.129 4.248 4.120 -0.001 0.000 0.292 3 V C 0.506 176.560 176.094 -0.067 0.000 1.028 3 V CA 0.385 62.651 62.300 -0.056 0.000 1.074 3 V CB 0.598 32.386 31.823 -0.057 0.000 0.958 3 V HN 0.690 nan 8.190 nan 0.000 0.481 4 K N 4.377 124.734 120.400 -0.072 0.000 2.285 4 K HA 0.488 4.808 4.320 -0.001 0.000 0.286 4 K C -0.791 175.733 176.600 -0.125 0.000 1.072 4 K CA -0.338 55.898 56.287 -0.085 0.000 0.913 4 K CB 1.346 33.803 32.500 -0.072 0.000 1.067 4 K HN 0.468 nan 8.250 nan 0.000 0.479 5 V N 2.252 122.090 119.914 -0.126 0.000 2.513 5 V HA 0.541 4.660 4.120 -0.001 0.000 0.299 5 V C -0.216 175.764 176.094 -0.190 0.000 1.035 5 V CA -0.928 61.279 62.300 -0.155 0.000 0.889 5 V CB 1.587 33.348 31.823 -0.104 0.000 0.988 5 V HN 0.860 nan 8.190 nan 0.000 0.440 6 A N 5.444 128.072 122.820 -0.321 0.000 2.342 6 A HA 0.869 5.189 4.320 -0.001 0.000 0.323 6 A C -0.743 176.724 177.584 -0.194 0.000 1.125 6 A CA -0.567 51.248 52.037 -0.370 0.000 0.785 6 A CB 0.766 19.149 19.000 -1.028 0.000 1.221 6 A HN 0.774 nan 8.150 nan 0.000 0.463 7 I N 2.358 122.937 120.570 0.015 0.000 2.312 7 I HA 0.192 4.361 4.170 -0.001 0.000 0.290 7 I C -0.207 176.037 176.117 0.211 0.000 1.008 7 I CA -0.493 60.888 61.300 0.135 0.000 1.226 7 I CB 1.444 39.623 38.000 0.298 0.000 1.371 7 I HN 0.642 nan 8.210 nan 0.000 0.468 8 N N 5.064 123.876 118.700 0.187 0.000 2.439 8 N HA 0.527 5.267 4.740 -0.001 0.000 0.249 8 N C -0.162 175.518 175.510 0.284 0.000 1.003 8 N CA 0.233 53.452 53.050 0.281 0.000 0.942 8 N CB 1.086 39.752 38.487 0.298 0.000 1.115 8 N HN 0.829 nan 8.380 nan 0.000 0.505 9 G N 3.080 112.064 108.800 0.307 0.000 2.897 9 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.436 9 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.436 9 G C -0.614 174.487 174.900 0.336 0.000 1.079 9 G CA -0.769 44.510 45.100 0.298 0.000 1.090 9 G HN 0.504 nan 8.290 nan 0.000 0.480 10 F N 3.623 123.653 119.950 0.134 0.000 2.752 10 F HA 0.512 5.039 4.527 -0.000 0.000 0.332 10 F C 1.220 177.065 175.800 0.075 0.000 1.188 10 F CA -0.056 58.002 58.000 0.097 0.000 1.296 10 F CB -0.154 38.887 39.000 0.070 0.000 1.526 10 F HN 0.596 nan 8.300 nan 0.000 0.576 11 G N 1.037 109.872 108.800 0.060 0.000 2.773 11 G HA2 0.147 4.107 3.960 -0.001 0.000 0.186 11 G HA3 0.147 4.107 3.960 -0.001 0.000 0.186 11 G C 1.117 175.979 174.900 -0.064 0.000 1.411 11 G CA -0.362 44.746 45.100 0.014 0.000 1.054 11 G HN 0.118 nan 8.290 nan 0.000 0.579 12 R N -0.700 119.796 120.500 -0.006 0.000 2.080 12 R HA -0.051 4.288 4.340 -0.001 0.000 0.236 12 R C 2.462 178.766 176.300 0.006 0.000 1.137 12 R CA 0.919 57.012 56.100 -0.012 0.000 0.943 12 R CB -0.973 29.340 30.300 0.021 0.000 0.846 12 R HN 0.406 nan 8.270 nan 0.000 0.431 13 I N 0.011 120.618 120.570 0.063 0.000 2.252 13 I HA -0.094 4.075 4.170 -0.001 0.000 0.245 13 I C 2.437 178.608 176.117 0.091 0.000 1.102 13 I CA 1.414 62.784 61.300 0.116 0.000 1.385 13 I CB -1.888 36.230 38.000 0.196 0.000 1.064 13 I HN 0.211 nan 8.210 nan 0.000 0.414 14 G N 1.205 110.051 108.800 0.076 0.000 2.446 14 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 14 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 14 G C 1.904 176.794 174.900 -0.016 0.000 1.168 14 G CA 0.507 45.669 45.100 0.103 0.000 0.771 14 G HN 0.326 nan 8.290 nan 0.000 0.551 15 R N -0.250 120.044 120.500 -0.343 0.000 2.075 15 R HA 0.147 4.486 4.340 -0.001 0.000 0.232 15 R C 2.659 178.899 176.300 -0.100 0.000 1.126 15 R CA 0.709 56.470 56.100 -0.566 0.000 0.963 15 R CB -0.453 29.379 30.300 -0.780 0.000 0.858 15 R HN 0.326 nan 8.270 nan 0.000 0.435 16 L N 0.261 121.464 121.223 -0.034 0.000 2.141 16 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 16 L C 2.663 179.588 176.870 0.091 0.000 1.094 16 L CA 0.983 55.852 54.840 0.047 0.000 0.763 16 L CB -0.593 41.491 42.059 0.043 0.000 0.908 16 L HN 0.232 nan 8.230 nan 0.000 0.437 17 A N 0.092 122.972 122.820 0.100 0.000 1.902 17 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 17 A C 2.180 179.849 177.584 0.141 0.000 1.181 17 A CA 1.391 53.488 52.037 0.101 0.000 0.623 17 A CB -0.828 18.235 19.000 0.106 0.000 0.818 17 A HN 0.382 nan 8.150 nan 0.000 0.443 18 F N 0.711 120.717 119.950 0.093 0.000 2.095 18 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 18 F C 2.487 178.367 175.800 0.132 0.000 1.104 18 F CA 2.137 60.226 58.000 0.148 0.000 1.232 18 F CB -0.153 39.021 39.000 0.290 0.000 0.987 18 F HN 0.120 nan 8.300 nan 0.000 0.475 19 R N -0.375 120.338 120.500 0.355 0.000 2.083 19 R HA -0.209 4.131 4.340 -0.001 0.000 0.237 19 R C 2.325 178.706 176.300 0.135 0.000 1.137 19 R CA 1.682 57.982 56.100 0.333 0.000 0.951 19 R CB -0.491 29.994 30.300 0.308 0.000 0.851 19 R HN 0.154 nan 8.270 nan 0.000 0.434 20 R N 1.258 121.798 120.500 0.066 0.000 2.075 20 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 20 R C 1.977 178.249 176.300 -0.047 0.000 1.126 20 R CA 1.332 57.431 56.100 -0.001 0.000 0.963 20 R CB -0.473 29.817 30.300 -0.016 0.000 0.858 20 R HN 0.197 nan 8.270 nan 0.000 0.435 21 I N 0.760 121.283 120.570 -0.078 0.000 2.361 21 I HA -0.278 3.891 4.170 -0.001 0.000 0.251 21 I C 1.938 177.965 176.117 -0.149 0.000 1.133 21 I CA 0.989 62.210 61.300 -0.130 0.000 1.413 21 I CB -0.276 37.624 38.000 -0.166 0.000 1.073 21 I HN 0.244 nan 8.210 nan 0.000 0.424 22 Q N 0.665 120.372 119.800 -0.154 0.000 2.234 22 Q HA -0.233 4.106 4.340 -0.001 0.000 0.206 22 Q C 1.597 177.560 176.000 -0.061 0.000 0.980 22 Q CA 1.465 57.211 55.803 -0.095 0.000 0.869 22 Q CB -0.215 28.535 28.738 0.020 0.000 0.912 22 Q HN 0.640 nan 8.270 nan 0.000 0.436 23 E N -0.375 119.790 120.200 -0.058 0.000 2.472 23 E HA 0.079 4.429 4.350 -0.001 0.000 0.196 23 E C -0.332 176.231 176.600 -0.061 0.000 1.033 23 E CA -0.129 56.237 56.400 -0.055 0.000 0.886 23 E CB 0.947 30.615 29.700 -0.052 0.000 0.944 23 E HN -0.060 nan 8.360 nan 0.000 0.492 24 V N 2.361 122.233 119.914 -0.071 0.000 2.328 24 V HA 0.097 4.216 4.120 -0.001 0.000 0.278 24 V C 0.029 176.085 176.094 -0.064 0.000 1.021 24 V CA -0.605 61.652 62.300 -0.070 0.000 0.838 24 V CB 1.234 33.007 31.823 -0.083 0.000 0.999 24 V HN 0.111 nan 8.190 nan 0.000 0.447 25 E N 3.282 123.451 120.200 -0.052 0.000 2.366 25 E HA 0.393 4.742 4.350 -0.001 0.000 0.266 25 E C 1.185 177.759 176.600 -0.044 0.000 1.015 25 E CA 1.014 57.387 56.400 -0.044 0.000 0.906 25 E CB 0.628 30.307 29.700 -0.034 0.000 0.979 25 E HN 0.990 nan 8.360 nan 0.000 0.443 26 G N 3.780 112.553 108.800 -0.045 0.000 2.231 26 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.206 26 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.206 26 G C -0.106 174.762 174.900 -0.053 0.000 0.996 26 G CA -0.116 44.958 45.100 -0.043 0.000 0.645 26 G HN 0.468 nan 8.290 nan 0.000 0.498 27 L N 0.764 121.948 121.223 -0.064 0.000 2.365 27 L HA 0.773 5.112 4.340 -0.001 0.000 0.273 27 L C -0.389 176.427 176.870 -0.089 0.000 1.000 27 L CA -0.730 54.065 54.840 -0.076 0.000 0.819 27 L CB 2.116 44.126 42.059 -0.081 0.000 1.284 27 L HN 0.094 nan 8.230 nan 0.000 0.418 28 E N 2.110 122.256 120.200 -0.090 0.000 2.260 28 E HA 0.320 4.669 4.350 -0.001 0.000 0.266 28 E C -1.390 175.153 176.600 -0.096 0.000 0.887 28 E CA -0.623 55.718 56.400 -0.098 0.000 0.777 28 E CB 3.075 32.732 29.700 -0.071 0.000 1.205 28 E HN 0.218 nan 8.360 nan 0.000 0.414 29 V N 4.258 124.102 119.914 -0.117 0.000 2.427 29 V HA 0.013 4.133 4.120 -0.001 0.000 0.268 29 V C 1.200 177.289 176.094 -0.009 0.000 1.046 29 V CA 0.050 62.325 62.300 -0.041 0.000 0.970 29 V CB 0.767 32.615 31.823 0.041 0.000 1.001 29 V HN 0.648 nan 8.190 nan 0.000 0.476 30 V N 1.983 121.883 119.914 -0.023 0.000 3.644 30 V HA 0.740 4.860 4.120 -0.001 0.000 0.267 30 V C 0.630 176.727 176.094 0.005 0.000 1.277 30 V CA 0.693 62.982 62.300 -0.018 0.000 1.096 30 V CB 0.128 31.942 31.823 -0.015 0.000 0.828 30 V HN 0.873 nan 8.190 nan 0.000 0.446 31 A N 0.449 123.287 122.820 0.030 0.000 2.589 31 A HA 0.815 5.135 4.320 -0.001 0.000 0.296 31 A C -0.919 176.742 177.584 0.128 0.000 1.062 31 A CA 0.033 52.150 52.037 0.132 0.000 0.686 31 A CB 2.025 21.278 19.000 0.421 0.000 1.282 31 A HN 1.401 nan 8.150 nan 0.000 0.404 32 V N -0.388 119.598 119.914 0.121 0.000 2.876 32 V HA 0.918 5.038 4.120 -0.001 0.000 0.312 32 V C -0.825 175.430 176.094 0.270 0.000 1.085 32 V CA -0.871 61.497 62.300 0.113 0.000 0.945 32 V CB 1.864 33.538 31.823 -0.248 0.000 1.017 32 V HN 1.032 nan 8.190 nan 0.000 0.428 33 N N 2.049 120.943 118.700 0.322 0.000 2.258 33 N HA 0.640 5.379 4.740 -0.001 0.000 0.299 33 N C -1.065 174.595 175.510 0.251 0.000 1.047 33 N CA -0.334 52.911 53.050 0.325 0.000 0.814 33 N CB 2.466 41.178 38.487 0.376 0.000 1.413 33 N HN 1.076 nan 8.380 nan 0.000 0.478 34 D N 1.662 122.180 120.400 0.197 0.000 3.455 34 D HA 0.347 4.987 4.640 -0.001 0.000 0.320 34 D C -0.785 175.588 176.300 0.121 0.000 1.401 34 D CA -0.233 53.873 54.000 0.176 0.000 0.982 34 D CB 0.691 41.607 40.800 0.195 0.000 1.397 34 D HN 0.435 nan 8.370 nan 0.000 0.607 35 L N 0.999 122.279 121.223 0.095 0.000 3.288 35 L HA 0.306 4.646 4.340 -0.001 0.000 0.293 35 L C 0.318 177.216 176.870 0.047 0.000 1.294 35 L CA 0.006 54.880 54.840 0.056 0.000 1.006 35 L CB 1.302 43.378 42.059 0.028 0.000 1.407 35 L HN 0.176 nan 8.230 nan 0.000 0.592 36 T N -1.112 113.475 114.554 0.056 0.000 2.696 36 T HA 0.354 4.704 4.350 -0.001 0.000 0.291 36 T C -1.647 173.072 174.700 0.031 0.000 1.095 36 T CA -0.486 61.640 62.100 0.042 0.000 1.026 36 T CB 1.827 70.726 68.868 0.052 0.000 1.390 36 T HN 0.355 nan 8.240 nan 0.000 0.513 37 D N 0.206 120.618 120.400 0.019 0.000 2.348 37 D HA 0.365 5.004 4.640 -0.001 0.000 0.249 37 D C 0.416 176.718 176.300 0.004 0.000 1.110 37 D CA -0.525 53.479 54.000 0.008 0.000 0.967 37 D CB 0.544 41.344 40.800 0.000 0.000 1.139 37 D HN 0.322 nan 8.370 nan 0.000 0.466 38 D N -0.180 120.220 120.400 0.001 0.000 2.144 38 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 38 D C 1.292 177.575 176.300 -0.029 0.000 0.984 38 D CA 1.034 55.037 54.000 0.006 0.000 0.834 38 D CB -0.309 40.513 40.800 0.036 0.000 0.955 38 D HN 0.607 nan 8.370 nan 0.000 0.465 39 D N -0.057 120.335 120.400 -0.014 0.000 2.123 39 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 39 D C 1.954 178.252 176.300 -0.003 0.000 0.992 39 D CA 0.908 54.901 54.000 -0.011 0.000 0.833 39 D CB -0.083 40.709 40.800 -0.013 0.000 0.954 39 D HN 0.006 nan 8.370 nan 0.000 0.455 40 M N -0.338 119.260 119.600 -0.003 0.000 2.099 40 M HA -0.004 4.476 4.480 -0.001 0.000 0.262 40 M C 1.947 178.267 176.300 0.034 0.000 1.067 40 M CA 1.343 56.659 55.300 0.027 0.000 1.124 40 M CB -0.384 32.231 32.600 0.025 0.000 1.353 40 M HN 0.129 nan 8.290 nan 0.000 0.410 41 L N -0.414 120.793 121.223 -0.026 0.000 2.012 41 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 41 L C 2.566 179.258 176.870 -0.297 0.000 1.073 41 L CA 1.370 56.163 54.840 -0.079 0.000 0.748 41 L CB -1.268 40.666 42.059 -0.208 0.000 0.891 41 L HN 0.440 nan 8.230 nan 0.000 0.431 42 A N -0.758 121.799 122.820 -0.439 0.000 1.902 42 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 42 A C 2.108 179.561 177.584 -0.219 0.000 1.181 42 A CA 1.906 53.643 52.037 -0.500 0.000 0.623 42 A CB -0.840 17.970 19.000 -0.317 0.000 0.818 42 A HN 0.520 nan 8.150 nan 0.000 0.443 43 H N -0.170 118.824 119.070 -0.128 0.000 2.353 43 H HA 0.026 4.581 4.556 -0.001 0.000 0.300 43 H C 1.665 177.009 175.328 0.026 0.000 1.090 43 H CA 1.949 58.006 56.048 0.015 0.000 1.327 43 H CB -0.180 29.619 29.762 0.061 0.000 1.383 43 H HN 0.361 nan 8.280 nan 0.000 0.508 44 L N -0.371 120.863 121.223 0.019 0.000 2.313 44 L HA -0.057 4.282 4.340 -0.001 0.000 0.214 44 L C 2.136 178.902 176.870 -0.174 0.000 1.119 44 L CA 0.269 55.082 54.840 -0.044 0.000 0.809 44 L CB -0.156 41.903 42.059 0.001 0.000 0.933 44 L HN 0.307 nan 8.230 nan 0.000 0.449 45 L N -0.027 121.051 121.223 -0.242 0.000 2.072 45 L HA -0.136 4.204 4.340 -0.001 0.000 0.205 45 L C 2.432 179.109 176.870 -0.323 0.000 1.079 45 L CA 1.767 56.397 54.840 -0.351 0.000 0.752 45 L CB -0.367 41.413 42.059 -0.466 0.000 0.906 45 L HN 0.035 nan 8.230 nan 0.000 0.436 46 K N -1.380 118.804 120.400 -0.360 0.000 2.026 46 K HA -0.104 4.216 4.320 -0.001 0.000 0.208 46 K C -0.314 175.956 176.600 -0.549 0.000 1.048 46 K CA 1.239 57.243 56.287 -0.473 0.000 0.929 46 K CB -0.149 31.915 32.500 -0.727 0.000 0.713 46 K HN 0.169 nan 8.250 nan 0.000 0.439 47 Y N 0.141 120.321 120.300 -0.201 0.000 2.364 47 Y HA 0.301 4.851 4.550 -0.001 0.000 0.340 47 Y C -0.591 175.237 175.900 -0.120 0.000 0.975 47 Y CA -1.460 56.536 58.100 -0.173 0.000 1.089 47 Y CB 1.576 39.856 38.460 -0.300 0.000 1.192 47 Y HN -0.101 nan 8.280 nan 0.000 0.454 48 D N 1.466 121.918 120.400 0.085 0.000 2.736 48 D HA 0.174 4.814 4.640 -0.001 0.000 0.243 48 D C 0.338 176.662 176.300 0.041 0.000 1.304 48 D CA -0.154 53.868 54.000 0.037 0.000 0.934 48 D CB 2.059 42.866 40.800 0.012 0.000 1.382 48 D HN 0.610 nan 8.370 nan 0.000 0.571 49 T N 2.905 117.478 114.554 0.032 0.000 2.635 49 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 49 T C 1.789 176.496 174.700 0.012 0.000 1.040 49 T CA 1.273 63.388 62.100 0.026 0.000 1.156 49 T CB 0.091 68.975 68.868 0.027 0.000 0.863 49 T HN 0.456 nan 8.240 nan 0.000 0.430 50 M N 0.306 119.905 119.600 -0.002 0.000 2.486 50 M HA 0.191 4.670 4.480 -0.001 0.000 0.264 50 M C 1.818 178.111 176.300 -0.012 0.000 1.125 50 M CA 0.914 56.204 55.300 -0.017 0.000 1.144 50 M CB -0.475 32.100 32.600 -0.041 0.000 1.353 50 M HN 0.163 nan 8.290 nan 0.000 0.466 51 Q N 0.358 120.157 119.800 -0.002 0.000 2.319 51 Q HA 0.355 4.694 4.340 -0.001 0.000 0.202 51 Q C 0.780 176.789 176.000 0.014 0.000 0.896 51 Q CA 0.482 56.288 55.803 0.004 0.000 0.942 51 Q CB 0.734 29.478 28.738 0.009 0.000 1.083 51 Q HN 0.558 nan 8.270 nan 0.000 0.510 52 G N 1.793 110.606 108.800 0.021 0.000 2.795 52 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.664 52 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.664 52 G C -0.775 174.151 174.900 0.043 0.000 1.381 52 G CA -0.796 44.322 45.100 0.030 0.000 0.853 52 G HN 0.214 nan 8.290 nan 0.000 0.545 53 R N -0.832 119.693 120.500 0.042 0.000 2.590 53 R HA 0.317 4.657 4.340 -0.001 0.000 0.274 53 R C 0.545 176.864 176.300 0.031 0.000 1.061 53 R CA -0.264 55.848 56.100 0.020 0.000 1.081 53 R CB 0.359 30.666 30.300 0.011 0.000 0.984 53 R HN 0.472 nan 8.270 nan 0.000 0.448 54 F N 1.664 121.539 119.950 -0.126 0.000 2.572 54 F HA -0.052 4.475 4.527 -0.001 0.000 0.370 54 F C 1.239 177.002 175.800 -0.061 0.000 1.103 54 F CA 0.619 58.574 58.000 -0.077 0.000 1.286 54 F CB 0.864 39.814 39.000 -0.083 0.000 1.105 54 F HN 0.531 nan 8.300 nan 0.000 0.583 55 T N 3.933 118.030 114.554 -0.761 0.000 2.701 55 T HA 0.028 4.377 4.350 -0.001 0.000 0.263 55 T C 1.265 175.695 174.700 -0.449 0.000 1.040 55 T CA 1.206 62.993 62.100 -0.522 0.000 1.147 55 T CB -0.724 67.864 68.868 -0.466 0.000 0.865 55 T HN 0.741 nan 8.240 nan 0.000 0.426 56 G N 0.715 109.081 108.800 -0.724 0.000 2.516 56 G HA2 0.401 4.360 3.960 -0.001 0.000 0.276 56 G HA3 0.401 4.360 3.960 -0.001 0.000 0.276 56 G C -0.632 174.355 174.900 0.144 0.000 1.390 56 G CA -0.603 44.406 45.100 -0.152 0.000 1.050 56 G HN 0.380 nan 8.290 nan 0.000 0.519 57 E N -1.454 118.864 120.200 0.198 0.000 2.191 57 E HA 0.483 4.832 4.350 -0.001 0.000 0.278 57 E C -0.957 175.771 176.600 0.213 0.000 0.972 57 E CA -0.443 56.058 56.400 0.168 0.000 0.804 57 E CB 2.230 31.991 29.700 0.101 0.000 1.110 57 E HN 0.114 nan 8.360 nan 0.000 0.394 58 V N 2.801 122.798 119.914 0.139 0.000 2.531 58 V HA 0.367 4.486 4.120 -0.001 0.000 0.301 58 V C -0.444 175.690 176.094 0.067 0.000 1.034 58 V CA -0.688 61.667 62.300 0.092 0.000 0.865 58 V CB 1.711 33.511 31.823 -0.038 0.000 0.995 58 V HN 0.680 nan 8.190 nan 0.000 0.424 59 E N 3.007 123.265 120.200 0.097 0.000 2.275 59 E HA 0.553 4.902 4.350 -0.001 0.000 0.270 59 E C -1.531 175.131 176.600 0.104 0.000 0.882 59 E CA -0.622 55.825 56.400 0.080 0.000 0.758 59 E CB 2.611 32.353 29.700 0.070 0.000 1.195 59 E HN 0.454 nan 8.360 nan 0.000 0.419 60 V N 4.610 124.570 119.914 0.075 0.000 2.521 60 V HA 0.167 4.286 4.120 -0.001 0.000 0.286 60 V C 0.512 176.640 176.094 0.057 0.000 1.034 60 V CA 0.007 62.355 62.300 0.081 0.000 1.045 60 V CB 0.579 32.429 31.823 0.045 0.000 0.974 60 V HN 0.489 nan 8.190 nan 0.000 0.480 61 V N 1.694 121.638 119.914 0.050 0.000 3.164 61 V HA 0.662 4.781 4.120 -0.001 0.000 0.313 61 V C -0.292 175.798 176.094 -0.007 0.000 1.188 61 V CA -1.160 61.149 62.300 0.016 0.000 1.058 61 V CB 1.931 33.756 31.823 0.004 0.000 1.110 61 V HN 0.590 nan 8.190 nan 0.000 0.453 62 D N 0.674 121.064 120.400 -0.017 0.000 2.401 62 D HA 0.466 5.105 4.640 -0.001 0.000 0.254 62 D C 1.177 177.442 176.300 -0.058 0.000 1.192 62 D CA 2.030 56.012 54.000 -0.030 0.000 0.885 62 D CB 0.582 41.368 40.800 -0.022 0.000 1.147 62 D HN 1.505 nan 8.370 nan 0.000 0.478 63 G N 1.925 110.677 108.800 -0.081 0.000 2.176 63 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.253 63 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.253 63 G C 0.737 175.512 174.900 -0.209 0.000 0.979 63 G CA 0.155 45.168 45.100 -0.145 0.000 0.641 63 G HN 1.158 nan 8.290 nan 0.000 0.530 64 G N -1.001 107.716 108.800 -0.138 0.000 2.553 64 G HA2 0.630 4.590 3.960 -0.001 0.000 0.106 64 G HA3 0.630 4.590 3.960 -0.001 0.000 0.106 64 G C -0.625 174.285 174.900 0.017 0.000 1.126 64 G CA 0.088 45.104 45.100 -0.141 0.000 1.075 64 G HN 1.704 nan 8.290 nan 0.000 0.472 65 F N -0.714 119.156 119.950 -0.133 0.000 2.613 65 F HA 0.903 5.429 4.527 -0.001 0.000 0.310 65 F C -0.519 175.243 175.800 -0.063 0.000 1.085 65 F CA -1.356 56.583 58.000 -0.102 0.000 0.945 65 F CB 2.011 40.930 39.000 -0.136 0.000 1.298 65 F HN 0.547 nan 8.300 nan 0.000 0.455 66 R N 2.105 122.688 120.500 0.138 0.000 2.338 66 R HA 0.748 5.087 4.340 -0.001 0.000 0.317 66 R C -2.069 174.340 176.300 0.182 0.000 0.968 66 R CA -0.675 55.475 56.100 0.085 0.000 0.849 66 R CB 1.800 32.137 30.300 0.061 0.000 1.128 66 R HN 0.768 nan 8.270 nan 0.000 0.448 67 V N 5.462 125.494 119.914 0.196 0.000 2.350 67 V HA 0.195 4.315 4.120 -0.001 0.000 0.285 67 V C -0.049 176.183 176.094 0.230 0.000 1.014 67 V CA -0.785 61.685 62.300 0.284 0.000 0.831 67 V CB 1.169 33.263 31.823 0.451 0.000 1.000 67 V HN 1.065 nan 8.190 nan 0.000 0.433 68 N N 4.330 123.156 118.700 0.211 0.000 2.725 68 N HA -0.243 4.497 4.740 -0.001 0.000 0.251 68 N C 1.163 176.727 175.510 0.090 0.000 1.031 68 N CA 0.754 53.888 53.050 0.141 0.000 0.720 68 N CB -0.798 37.774 38.487 0.142 0.000 0.930 68 N HN 1.333 nan 8.380 nan 0.000 0.543 69 G N -1.257 107.591 108.800 0.080 0.000 2.336 69 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.233 69 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.233 69 G C 0.045 174.969 174.900 0.040 0.000 1.053 69 G CA 0.406 45.536 45.100 0.050 0.000 0.625 69 G HN 0.267 nan 8.290 nan 0.000 0.511 70 K N 1.820 122.249 120.400 0.049 0.000 2.297 70 K HA 0.444 4.763 4.320 -0.001 0.000 0.286 70 K C 0.052 176.655 176.600 0.006 0.000 1.053 70 K CA -0.290 56.012 56.287 0.026 0.000 0.940 70 K CB 1.441 33.958 32.500 0.028 0.000 1.019 70 K HN 0.415 nan 8.250 nan 0.000 0.475 71 E N 1.271 121.452 120.200 -0.031 0.000 2.316 71 E HA 0.124 4.473 4.350 -0.001 0.000 0.275 71 E C -0.789 175.719 176.600 -0.154 0.000 1.029 71 E CA -0.145 56.202 56.400 -0.089 0.000 0.871 71 E CB 0.918 30.573 29.700 -0.075 0.000 1.022 71 E HN 0.126 nan 8.360 nan 0.000 0.418 72 V N 5.218 124.933 119.914 -0.332 0.000 2.448 72 V HA 0.267 4.387 4.120 -0.001 0.000 0.295 72 V C -0.197 175.591 176.094 -0.511 0.000 1.025 72 V CA -1.041 60.984 62.300 -0.458 0.000 0.859 72 V CB 1.566 32.912 31.823 -0.795 0.000 0.988 72 V HN 0.510 nan 8.190 nan 0.000 0.431 73 K N 3.184 123.399 120.400 -0.309 0.000 2.276 73 K HA 0.437 4.757 4.320 -0.001 0.000 0.283 73 K C 0.259 176.587 176.600 -0.454 0.000 1.044 73 K CA 0.036 56.115 56.287 -0.346 0.000 0.944 73 K CB 1.555 33.950 32.500 -0.176 0.000 1.012 73 K HN 0.852 nan 8.250 nan 0.000 0.472 74 S N 2.256 117.600 115.700 -0.592 0.000 2.537 74 S HA 0.793 5.262 4.470 -0.001 0.000 0.301 74 S C -0.535 173.601 174.600 -0.774 0.000 1.092 74 S CA -0.739 57.192 58.200 -0.448 0.000 1.048 74 S CB 0.745 63.839 63.200 -0.176 0.000 1.053 74 S HN 0.367 nan 8.310 nan 0.000 0.501 75 F N 0.305 120.267 119.950 0.020 0.000 2.629 75 F HA 0.626 5.152 4.527 -0.001 0.000 0.316 75 F C 0.458 176.265 175.800 0.011 0.000 1.081 75 F CA -0.869 57.132 58.000 0.001 0.000 0.954 75 F CB 2.525 41.507 39.000 -0.030 0.000 1.337 75 F HN 0.738 nan 8.300 nan 0.000 0.474 76 S N 0.040 115.854 115.700 0.190 0.000 2.327 76 S HA 0.408 4.878 4.470 -0.001 0.000 0.203 76 S C -0.994 173.650 174.600 0.074 0.000 1.326 76 S CA -0.562 57.702 58.200 0.108 0.000 1.248 76 S CB 0.257 63.495 63.200 0.064 0.000 1.199 76 S HN 0.535 nan 8.310 nan 0.000 0.422 77 E N 2.930 123.170 120.200 0.066 0.000 2.102 77 E HA 0.455 4.804 4.350 -0.001 0.000 0.263 77 E C -1.889 174.715 176.600 0.008 0.000 0.894 77 E CA -2.400 54.000 56.400 0.001 0.000 0.746 77 E CB 1.410 31.061 29.700 -0.082 0.000 1.129 77 E HN 0.209 nan 8.360 nan 0.000 0.416 78 P HA -0.048 nan 4.420 nan 0.000 0.223 78 P C -0.206 177.132 177.300 0.063 0.000 1.151 78 P CA 0.587 63.699 63.100 0.021 0.000 0.787 78 P CB 0.343 32.026 31.700 -0.027 0.000 0.788 79 D N -0.089 120.322 120.400 0.017 0.000 2.443 79 D HA 0.340 4.979 4.640 -0.001 0.000 0.221 79 D C 1.185 177.444 176.300 -0.068 0.000 1.097 79 D CA -0.520 53.494 54.000 0.024 0.000 0.865 79 D CB 1.065 41.855 40.800 -0.016 0.000 1.034 79 D HN -0.125 nan 8.370 nan 0.000 0.511 80 A N 2.948 125.714 122.820 -0.089 0.000 2.024 80 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 80 A C 2.064 179.416 177.584 -0.386 0.000 1.164 80 A CA 1.879 53.678 52.037 -0.396 0.000 0.643 80 A CB -0.479 17.910 19.000 -1.018 0.000 0.806 80 A HN 0.603 nan 8.150 nan 0.000 0.451 81 S N -0.439 115.123 115.700 -0.231 0.000 2.474 81 S HA -0.074 4.396 4.470 -0.001 0.000 0.235 81 S C 1.395 175.871 174.600 -0.207 0.000 0.997 81 S CA 1.301 59.395 58.200 -0.178 0.000 0.949 81 S CB -0.249 62.900 63.200 -0.086 0.000 0.766 81 S HN 0.641 nan 8.310 nan 0.000 0.517 82 K N 0.414 120.668 120.400 -0.242 0.000 2.374 82 K HA 0.349 4.668 4.320 -0.001 0.000 0.196 82 K C -0.230 176.132 176.600 -0.398 0.000 1.023 82 K CA -0.184 55.955 56.287 -0.247 0.000 1.103 82 K CB 0.048 32.444 32.500 -0.173 0.000 0.848 82 K HN 0.373 nan 8.250 nan 0.000 0.528 83 L N 2.992 123.839 121.223 -0.626 0.000 2.397 83 L HA 0.129 4.469 4.340 -0.001 0.000 0.271 83 L C -1.782 174.516 176.870 -0.953 0.000 1.148 83 L CA -1.759 52.430 54.840 -1.085 0.000 0.825 83 L CB 0.442 41.393 42.059 -1.847 0.000 1.117 83 L HN -0.106 nan 8.230 nan 0.000 0.456 84 P HA -0.009 nan 4.420 nan 0.000 0.220 84 P C 0.469 177.733 177.300 -0.060 0.000 1.778 84 P CA 0.103 62.969 63.100 -0.389 0.000 0.912 84 P CB -0.271 31.237 31.700 -0.319 0.000 1.861 85 W N 0.539 121.757 121.300 -0.137 0.000 2.388 85 W HA -0.070 4.589 4.660 -0.001 0.000 0.294 85 W C 2.329 178.821 176.519 -0.044 0.000 1.212 85 W CA 0.085 57.384 57.345 -0.076 0.000 1.271 85 W CB -0.231 29.205 29.460 -0.040 0.000 1.126 85 W HN 0.122 nan 8.180 nan 0.000 0.535 86 K N 0.732 121.246 120.400 0.189 0.000 2.025 86 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 86 K C 1.430 178.079 176.600 0.081 0.000 1.049 86 K CA 1.879 58.228 56.287 0.104 0.000 0.933 86 K CB -0.213 32.323 32.500 0.059 0.000 0.714 86 K HN -0.079 nan 8.250 nan 0.000 0.438 87 D N 0.635 121.078 120.400 0.071 0.000 2.178 87 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 87 D C 1.557 177.907 176.300 0.085 0.000 0.980 87 D CA 0.982 55.019 54.000 0.062 0.000 0.842 87 D CB 0.098 40.926 40.800 0.046 0.000 0.948 87 D HN 0.260 nan 8.370 nan 0.000 0.472 88 L N -0.193 121.107 121.223 0.128 0.000 2.592 88 L HA 0.106 4.446 4.340 -0.001 0.000 0.227 88 L C -0.272 176.644 176.870 0.077 0.000 1.127 88 L CA -0.023 54.896 54.840 0.131 0.000 0.884 88 L CB -0.437 41.755 42.059 0.221 0.000 1.065 88 L HN -0.033 nan 8.230 nan 0.000 0.457 89 N N 0.263 119.003 118.700 0.067 0.000 2.727 89 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 89 N C -0.301 175.202 175.510 -0.012 0.000 1.048 89 N CA 0.046 53.113 53.050 0.028 0.000 0.714 89 N CB -0.922 37.574 38.487 0.016 0.000 0.959 89 N HN 0.099 nan 8.380 nan 0.000 0.544 90 I N 0.810 121.360 120.570 -0.032 0.000 2.662 90 I HA -0.066 4.103 4.170 -0.001 0.000 0.285 90 I C 1.466 177.502 176.117 -0.134 0.000 1.161 90 I CA 0.548 61.751 61.300 -0.161 0.000 1.415 90 I CB 0.408 38.162 38.000 -0.409 0.000 1.385 90 I HN 0.234 nan 8.210 nan 0.000 0.552 91 D N 5.443 125.764 120.400 -0.133 0.000 2.144 91 D HA 0.032 4.671 4.640 -0.001 0.000 0.207 91 D C 0.335 176.562 176.300 -0.122 0.000 0.970 91 D CA 1.360 55.300 54.000 -0.100 0.000 0.853 91 D CB 0.537 41.289 40.800 -0.079 0.000 1.007 91 D HN 0.273 nan 8.370 nan 0.000 0.469 92 V N 1.393 121.210 119.914 -0.163 0.000 2.638 92 V HA 0.278 4.397 4.120 -0.001 0.000 0.306 92 V C -0.119 175.817 176.094 -0.264 0.000 1.052 92 V CA -0.881 61.318 62.300 -0.168 0.000 0.885 92 V CB 2.734 34.492 31.823 -0.108 0.000 0.999 92 V HN -0.230 nan 8.190 nan 0.000 0.424 93 V N 5.476 125.204 119.914 -0.310 0.000 2.406 93 V HA 0.344 4.464 4.120 -0.001 0.000 0.272 93 V C 0.124 176.072 176.094 -0.245 0.000 1.043 93 V CA -0.386 61.669 62.300 -0.408 0.000 0.915 93 V CB 1.514 32.943 31.823 -0.657 0.000 0.988 93 V HN 0.648 nan 8.190 nan 0.000 0.466 94 L N 4.513 125.638 121.223 -0.163 0.000 2.295 94 L HA 0.318 4.658 4.340 -0.001 0.000 0.288 94 L C 0.397 177.255 176.870 -0.021 0.000 1.079 94 L CA -0.248 54.561 54.840 -0.052 0.000 0.830 94 L CB 0.829 42.894 42.059 0.011 0.000 1.200 94 L HN 0.669 nan 8.230 nan 0.000 0.438 95 E N 3.126 123.324 120.200 -0.004 0.000 2.001 95 E HA 0.146 4.495 4.350 -0.001 0.000 0.279 95 E C -0.462 176.241 176.600 0.171 0.000 1.045 95 E CA -0.278 56.165 56.400 0.071 0.000 0.833 95 E CB 0.490 30.240 29.700 0.084 0.000 1.077 95 E HN 0.526 nan 8.360 nan 0.000 0.397 96 C N 3.329 122.753 119.300 0.207 0.000 3.098 96 C HA 0.159 4.618 4.460 -0.001 0.000 0.265 96 C C 1.643 176.782 174.990 0.247 0.000 1.572 96 C CA 0.268 59.415 59.018 0.215 0.000 1.788 96 C CB -1.079 26.780 27.740 0.198 0.000 2.982 96 C HN 0.843 nan 8.230 nan 0.000 0.532 97 T N -2.555 112.190 114.554 0.318 0.000 3.035 97 T HA 0.276 4.625 4.350 -0.001 0.000 0.259 97 T C 1.803 176.744 174.700 0.402 0.000 1.078 97 T CA 1.565 63.899 62.100 0.389 0.000 1.132 97 T CB -0.092 69.079 68.868 0.504 0.000 0.900 97 T HN 1.029 nan 8.240 nan 0.000 0.480 98 G N 0.527 109.497 108.800 0.283 0.000 2.176 98 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.253 98 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.253 98 G C 0.389 175.228 174.900 -0.101 0.000 0.979 98 G CA 0.219 45.364 45.100 0.076 0.000 0.641 98 G HN 0.557 nan 8.290 nan 0.000 0.530 99 F N -0.658 119.358 119.950 0.110 0.000 2.682 99 F HA 0.479 5.006 4.527 -0.000 0.000 0.308 99 F C 0.910 176.555 175.800 -0.259 0.000 1.093 99 F CA -0.248 57.712 58.000 -0.068 0.000 1.244 99 F CB 0.640 39.565 39.000 -0.123 0.000 1.052 99 F HN 0.194 nan 8.300 nan 0.000 0.573 100 Y N -0.508 119.922 120.300 0.216 0.000 2.629 100 Y HA 0.139 4.688 4.550 -0.001 0.000 0.282 100 Y C 0.984 176.964 175.900 0.132 0.000 0.994 100 Y CA -0.790 57.415 58.100 0.176 0.000 1.126 100 Y CB -0.001 38.594 38.460 0.225 0.000 1.187 100 Y HN -0.100 nan 8.280 nan 0.000 0.600 101 T N -2.660 111.994 114.554 0.166 0.000 3.607 101 T HA 0.304 4.653 4.350 -0.001 0.000 0.225 101 T C -0.458 174.299 174.700 0.095 0.000 0.904 101 T CA -0.160 62.011 62.100 0.119 0.000 0.962 101 T CB -0.360 68.542 68.868 0.056 0.000 1.221 101 T HN 0.362 nan 8.240 nan 0.000 0.641 102 D N -0.618 119.858 120.400 0.126 0.000 2.803 102 D HA 0.242 4.882 4.640 -0.001 0.000 0.218 102 D C 0.752 177.126 176.300 0.123 0.000 1.245 102 D CA -0.845 53.215 54.000 0.100 0.000 0.821 102 D CB 1.634 42.480 40.800 0.076 0.000 1.626 102 D HN -0.034 nan 8.370 nan 0.000 0.487 103 K N 1.456 121.915 120.400 0.098 0.000 2.032 103 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 103 K C 0.583 177.246 176.600 0.106 0.000 1.048 103 K CA 1.734 58.080 56.287 0.099 0.000 0.927 103 K CB 0.023 32.568 32.500 0.075 0.000 0.712 103 K HN 0.466 nan 8.250 nan 0.000 0.441 104 D N 0.494 120.948 120.400 0.091 0.000 2.144 104 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 104 D C 1.788 178.157 176.300 0.116 0.000 0.978 104 D CA 1.062 55.115 54.000 0.087 0.000 0.833 104 D CB 0.041 40.880 40.800 0.064 0.000 0.961 104 D HN 0.259 nan 8.370 nan 0.000 0.470 105 K N 0.582 121.069 120.400 0.145 0.000 2.057 105 K HA 0.008 4.328 4.320 -0.001 0.000 0.206 105 K C 2.045 178.858 176.600 0.355 0.000 1.050 105 K CA 1.064 57.486 56.287 0.225 0.000 0.935 105 K CB -0.052 32.559 32.500 0.186 0.000 0.715 105 K HN 0.015 nan 8.250 nan 0.000 0.439 106 A N 1.135 124.138 122.820 0.304 0.000 2.119 106 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 106 A C 1.988 179.694 177.584 0.203 0.000 1.153 106 A CA 1.032 53.242 52.037 0.287 0.000 0.692 106 A CB -0.277 18.883 19.000 0.267 0.000 0.799 106 A HN 0.221 nan 8.150 nan 0.000 0.458 107 Q N 0.183 120.074 119.800 0.151 0.000 2.297 107 Q HA -0.064 4.275 4.340 -0.001 0.000 0.208 107 Q C 1.857 177.906 176.000 0.082 0.000 0.981 107 Q CA 1.561 57.431 55.803 0.112 0.000 0.876 107 Q CB -0.639 28.152 28.738 0.088 0.000 0.921 107 Q HN 0.595 nan 8.270 nan 0.000 0.446 108 A N -0.103 122.742 122.820 0.042 0.000 1.948 108 A HA -0.261 4.059 4.320 -0.001 0.000 0.220 108 A C 1.774 179.308 177.584 -0.084 0.000 1.177 108 A CA 1.805 53.812 52.037 -0.051 0.000 0.636 108 A CB -0.937 18.004 19.000 -0.099 0.000 0.815 108 A HN 0.583 nan 8.150 nan 0.000 0.449 109 H N -0.464 118.637 119.070 0.052 0.000 2.389 109 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 109 H C 2.149 177.591 175.328 0.189 0.000 1.081 109 H CA 1.610 57.765 56.048 0.179 0.000 1.345 109 H CB -0.220 29.640 29.762 0.163 0.000 1.393 109 H HN 0.392 nan 8.280 nan 0.000 0.520 110 I N 1.141 121.843 120.570 0.219 0.000 2.252 110 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 110 I C 2.127 178.308 176.117 0.106 0.000 1.102 110 I CA 0.994 62.379 61.300 0.141 0.000 1.385 110 I CB -1.070 36.989 38.000 0.099 0.000 1.064 110 I HN 0.236 nan 8.210 nan 0.000 0.414 111 E N 1.133 121.379 120.200 0.076 0.000 2.118 111 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 111 E C 2.231 178.850 176.600 0.031 0.000 0.992 111 E CA 1.380 57.804 56.400 0.040 0.000 0.804 111 E CB -0.148 29.562 29.700 0.017 0.000 0.741 111 E HN 0.501 nan 8.360 nan 0.000 0.458 112 A N -0.141 122.705 122.820 0.043 0.000 2.119 112 A HA 0.146 4.465 4.320 -0.001 0.000 0.217 112 A C 1.825 179.472 177.584 0.104 0.000 1.153 112 A CA 1.220 53.257 52.037 0.000 0.000 0.692 112 A CB -0.041 18.875 19.000 -0.139 0.000 0.799 112 A HN 0.383 nan 8.150 nan 0.000 0.458 113 G N -2.867 106.037 108.800 0.173 0.000 2.273 113 G HA2 0.249 4.208 3.960 -0.001 0.000 0.162 113 G HA3 0.249 4.208 3.960 -0.001 0.000 0.162 113 G C 0.348 175.348 174.900 0.167 0.000 1.006 113 G CA 0.034 45.229 45.100 0.158 0.000 0.704 113 G HN 1.340 nan 8.290 nan 0.000 0.487 114 A N 0.363 123.310 122.820 0.212 0.000 2.407 114 A HA 0.692 5.012 4.320 -0.001 0.000 0.248 114 A C 1.252 178.856 177.584 0.032 0.000 1.082 114 A CA 0.996 53.064 52.037 0.052 0.000 0.785 114 A CB 0.428 19.403 19.000 -0.043 0.000 1.020 114 A HN 0.312 nan 8.150 nan 0.000 0.489 115 K N 0.321 120.712 120.400 -0.016 0.000 2.137 115 K HA 0.035 4.354 4.320 -0.001 0.000 0.202 115 K C 0.097 176.695 176.600 -0.004 0.000 1.052 115 K CA 1.105 57.389 56.287 -0.006 0.000 0.961 115 K CB 0.035 32.524 32.500 -0.019 0.000 0.741 115 K HN 0.659 nan 8.250 nan 0.000 0.452 116 K N 0.241 120.624 120.400 -0.028 0.000 2.536 116 K HA 0.438 4.758 4.320 -0.001 0.000 0.269 116 K C -1.503 175.070 176.600 -0.044 0.000 0.965 116 K CA -0.772 55.503 56.287 -0.019 0.000 0.860 116 K CB 3.056 35.544 32.500 -0.020 0.000 1.423 116 K HN -0.281 nan 8.250 nan 0.000 0.438 117 V N 2.133 122.038 119.914 -0.015 0.000 2.638 117 V HA 0.391 4.511 4.120 -0.001 0.000 0.306 117 V C -1.368 174.727 176.094 0.001 0.000 1.052 117 V CA -0.900 61.380 62.300 -0.034 0.000 0.885 117 V CB 1.689 33.526 31.823 0.023 0.000 0.999 117 V HN 0.537 nan 8.190 nan 0.000 0.424 118 L N 6.513 127.728 121.223 -0.013 0.000 2.319 118 L HA 0.649 4.989 4.340 -0.001 0.000 0.281 118 L C -0.504 176.400 176.870 0.057 0.000 1.005 118 L CA 0.083 54.941 54.840 0.030 0.000 0.828 118 L CB 1.105 43.176 42.059 0.020 0.000 1.227 118 L HN 0.553 nan 8.230 nan 0.000 0.415 119 I N 3.808 124.437 120.570 0.098 0.000 2.371 119 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 119 I C 1.009 177.234 176.117 0.180 0.000 1.028 119 I CA -0.189 61.193 61.300 0.138 0.000 1.345 119 I CB 1.502 39.591 38.000 0.149 0.000 1.407 119 I HN 0.797 nan 8.210 nan 0.000 0.501 120 S N 4.857 120.684 115.700 0.213 0.000 2.871 120 S HA 0.553 5.023 4.470 -0.001 0.000 0.254 120 S C 0.164 174.931 174.600 0.279 0.000 1.088 120 S CA -0.219 58.184 58.200 0.337 0.000 1.166 120 S CB -0.403 62.992 63.200 0.325 0.000 0.826 120 S HN 0.768 nan 8.310 nan 0.000 0.471 121 A N 0.671 123.615 122.820 0.207 0.000 2.566 121 A HA 0.751 5.071 4.320 -0.001 0.000 0.290 121 A C -3.315 174.329 177.584 0.100 0.000 1.071 121 A CA -1.664 50.425 52.037 0.086 0.000 0.658 121 A CB 0.146 19.172 19.000 0.043 0.000 1.285 121 A HN 0.268 nan 8.150 nan 0.000 0.427 122 P HA 0.410 nan 4.420 nan 0.000 0.267 122 P C -0.477 176.857 177.300 0.057 0.000 1.200 122 P CA 0.564 63.698 63.100 0.057 0.000 0.772 122 P CB 0.839 32.555 31.700 0.027 0.000 0.855 123 A N 1.593 124.451 122.820 0.063 0.000 2.515 123 A HA 0.690 5.009 4.320 -0.001 0.000 0.298 123 A C -0.147 177.469 177.584 0.053 0.000 1.059 123 A CA -0.428 51.648 52.037 0.064 0.000 0.698 123 A CB 0.949 20.001 19.000 0.088 0.000 1.289 123 A HN 0.515 nan 8.150 nan 0.000 0.404 124 T N -0.594 113.988 114.554 0.047 0.000 2.874 124 T HA 0.812 5.162 4.350 -0.001 0.000 0.281 124 T C 0.666 175.394 174.700 0.046 0.000 0.994 124 T CA 0.220 62.343 62.100 0.039 0.000 1.015 124 T CB 1.263 70.148 68.868 0.029 0.000 1.028 124 T HN 2.665 nan 8.240 nan 0.000 0.523 125 G N 0.573 109.397 108.800 0.040 0.000 2.525 125 G HA2 0.010 3.969 3.960 -0.001 0.000 0.685 125 G HA3 0.010 3.969 3.960 -0.001 0.000 0.685 125 G C -0.894 174.030 174.900 0.040 0.000 1.290 125 G CA -0.367 44.757 45.100 0.041 0.000 0.915 125 G HN 0.990 nan 8.290 nan 0.000 0.548 126 D N 0.497 120.920 120.400 0.039 0.000 2.551 126 D HA 0.473 5.112 4.640 -0.001 0.000 0.223 126 D C 0.433 176.758 176.300 0.041 0.000 1.144 126 D CA 0.159 54.180 54.000 0.036 0.000 1.025 126 D CB -0.714 40.105 40.800 0.032 0.000 1.085 126 D HN 0.877 nan 8.370 nan 0.000 0.506 127 L N -0.816 120.434 121.223 0.044 0.000 2.403 127 L HA 0.656 4.996 4.340 -0.001 0.000 0.253 127 L C -0.500 176.398 176.870 0.048 0.000 1.045 127 L CA -1.175 53.695 54.840 0.050 0.000 0.845 127 L CB 1.051 43.147 42.059 0.061 0.000 1.447 127 L HN -0.270 nan 8.230 nan 0.000 0.411 128 K N -0.022 120.410 120.400 0.053 0.000 2.172 128 K HA 0.653 4.972 4.320 -0.001 0.000 0.276 128 K C -0.789 175.848 176.600 0.063 0.000 1.013 128 K CA -0.488 55.830 56.287 0.052 0.000 0.913 128 K CB 1.349 33.881 32.500 0.054 0.000 1.055 128 K HN 0.701 nan 8.250 nan 0.000 0.461 129 T N 3.825 118.413 114.554 0.057 0.000 2.756 129 T HA 0.379 4.728 4.350 -0.001 0.000 0.290 129 T C -0.282 174.459 174.700 0.068 0.000 0.985 129 T CA -0.593 61.548 62.100 0.068 0.000 0.955 129 T CB 0.339 69.242 68.868 0.058 0.000 0.930 129 T HN 0.248 nan 8.240 nan 0.000 0.451 130 I N 3.990 124.614 120.570 0.089 0.000 2.406 130 I HA 0.387 4.556 4.170 -0.001 0.000 0.290 130 I C -0.242 175.938 176.117 0.106 0.000 0.999 130 I CA -0.973 60.383 61.300 0.094 0.000 1.124 130 I CB 1.686 39.760 38.000 0.123 0.000 1.289 130 I HN 0.300 nan 8.210 nan 0.000 0.441 131 V N 7.073 127.038 119.914 0.086 0.000 2.328 131 V HA 0.276 4.396 4.120 -0.001 0.000 0.278 131 V C -0.004 176.162 176.094 0.119 0.000 1.021 131 V CA -0.751 61.608 62.300 0.098 0.000 0.838 131 V CB 1.425 33.282 31.823 0.057 0.000 0.999 131 V HN 0.490 nan 8.190 nan 0.000 0.447 132 F N 5.965 125.919 119.950 0.007 0.000 2.607 132 F HA 0.138 4.664 4.527 -0.002 0.000 0.374 132 F C 1.476 177.312 175.800 0.059 0.000 1.104 132 F CA 0.896 58.884 58.000 -0.020 0.000 1.296 132 F CB 0.233 39.140 39.000 -0.156 0.000 1.085 132 F HN 0.736 nan 8.300 nan 0.000 0.584 133 N N 2.081 120.599 118.700 -0.302 0.000 2.900 133 N HA -0.224 4.516 4.740 -0.001 0.000 0.240 133 N C 0.721 176.191 175.510 -0.066 0.000 0.953 133 N CA 1.596 54.583 53.050 -0.104 0.000 0.950 133 N CB -1.109 37.409 38.487 0.052 0.000 1.102 133 N HN 0.729 nan 8.380 nan 0.000 0.593 134 T N -0.758 113.755 114.554 -0.068 0.000 3.085 134 T HA 0.088 4.438 4.350 -0.001 0.000 0.241 134 T C 1.127 175.743 174.700 -0.140 0.000 0.988 134 T CA 0.946 62.987 62.100 -0.098 0.000 1.117 134 T CB 0.205 69.029 68.868 -0.074 0.000 0.978 134 T HN 0.455 nan 8.240 nan 0.000 0.454 135 N N 1.141 119.761 118.700 -0.134 0.000 2.301 135 N HA -0.024 4.716 4.740 -0.001 0.000 0.247 135 N C 0.882 176.287 175.510 -0.176 0.000 1.347 135 N CA -0.190 52.765 53.050 -0.158 0.000 0.844 135 N CB -0.728 37.713 38.487 -0.078 0.000 1.332 135 N HN 0.545 nan 8.380 nan 0.000 0.494 136 H N -0.079 118.829 119.070 -0.270 0.000 2.491 136 H HA 0.065 4.620 4.556 -0.001 0.000 0.290 136 H C 0.525 175.729 175.328 -0.207 0.000 1.050 136 H CA 0.683 56.561 56.048 -0.283 0.000 1.309 136 H CB 0.060 29.470 29.762 -0.587 0.000 1.392 136 H HN 0.273 nan 8.280 nan 0.000 0.554 137 Q N 0.692 120.104 119.800 -0.647 0.000 2.515 137 Q HA -0.049 4.290 4.340 -0.001 0.000 0.212 137 Q C 1.194 177.151 176.000 -0.071 0.000 0.970 137 Q CA 0.475 56.102 55.803 -0.294 0.000 0.941 137 Q CB 0.149 28.669 28.738 -0.363 0.000 0.998 137 Q HN 0.705 nan 8.270 nan 0.000 0.518 138 E N 0.146 120.309 120.200 -0.062 0.000 2.427 138 E HA 0.009 4.358 4.350 -0.001 0.000 0.196 138 E C -0.061 176.569 176.600 0.050 0.000 1.028 138 E CA 0.015 56.411 56.400 -0.007 0.000 0.864 138 E CB 0.280 29.970 29.700 -0.017 0.000 0.813 138 E HN 0.268 nan 8.360 nan 0.000 0.514 139 L N 1.489 122.781 121.223 0.115 0.000 2.371 139 L HA 0.059 4.399 4.340 -0.001 0.000 0.272 139 L C 0.582 177.528 176.870 0.126 0.000 1.124 139 L CA -0.213 54.716 54.840 0.149 0.000 0.816 139 L CB 0.722 42.930 42.059 0.249 0.000 1.129 139 L HN 0.080 nan 8.230 nan 0.000 0.448 140 D N -0.488 119.952 120.400 0.066 0.000 2.474 140 D HA 0.176 4.816 4.640 -0.001 0.000 0.213 140 D C 1.114 177.412 176.300 -0.004 0.000 1.120 140 D CA 0.465 54.482 54.000 0.028 0.000 0.836 140 D CB 0.949 41.761 40.800 0.021 0.000 1.019 140 D HN 0.668 nan 8.370 nan 0.000 0.507 141 G N 0.359 109.160 108.800 0.001 0.000 2.195 141 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.224 141 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.224 141 G C 1.170 176.066 174.900 -0.006 0.000 0.990 141 G CA 0.545 45.633 45.100 -0.020 0.000 0.639 141 G HN 0.710 nan 8.290 nan 0.000 0.514 142 S N -0.119 115.584 115.700 0.005 0.000 2.548 142 S HA 0.368 4.837 4.470 -0.001 0.000 0.215 142 S C 0.571 175.181 174.600 0.017 0.000 0.976 142 S CA 0.754 58.959 58.200 0.008 0.000 0.908 142 S CB 0.393 63.598 63.200 0.009 0.000 0.781 142 S HN 0.482 nan 8.310 nan 0.000 0.519 143 E N 1.600 121.814 120.200 0.025 0.000 2.384 143 E HA 0.253 4.602 4.350 -0.001 0.000 0.266 143 E C 0.944 177.562 176.600 0.031 0.000 1.012 143 E CA 0.290 56.710 56.400 0.033 0.000 0.901 143 E CB 0.843 30.570 29.700 0.045 0.000 0.967 143 E HN 0.222 nan 8.360 nan 0.000 0.435 144 T N 1.308 115.883 114.554 0.035 0.000 3.033 144 T HA 0.126 4.476 4.350 -0.001 0.000 0.248 144 T C 0.166 174.893 174.700 0.045 0.000 1.040 144 T CA 0.156 62.278 62.100 0.037 0.000 1.133 144 T CB 0.420 69.312 68.868 0.040 0.000 0.895 144 T HN 0.172 nan 8.240 nan 0.000 0.465 145 V N 2.334 122.281 119.914 0.055 0.000 2.531 145 V HA 0.694 4.814 4.120 -0.001 0.000 0.301 145 V C -0.853 175.281 176.094 0.067 0.000 1.034 145 V CA -0.855 61.485 62.300 0.066 0.000 0.865 145 V CB 1.870 33.743 31.823 0.083 0.000 0.995 145 V HN 0.116 nan 8.190 nan 0.000 0.424 146 V N 2.533 122.490 119.914 0.071 0.000 2.876 146 V HA 0.625 4.744 4.120 -0.001 0.000 0.312 146 V C -0.120 176.028 176.094 0.090 0.000 1.085 146 V CA -0.552 61.795 62.300 0.078 0.000 0.945 146 V CB 2.378 34.248 31.823 0.080 0.000 1.017 146 V HN 0.857 nan 8.190 nan 0.000 0.428 147 S N 1.674 117.432 115.700 0.096 0.000 2.489 147 S HA 0.574 5.043 4.470 -0.001 0.000 0.291 147 S C 0.950 175.627 174.600 0.128 0.000 1.151 147 S CA 0.191 58.459 58.200 0.114 0.000 1.082 147 S CB 1.425 64.688 63.200 0.105 0.000 1.019 147 S HN 1.130 nan 8.310 nan 0.000 0.492 148 G N 2.500 111.399 108.800 0.166 0.000 3.233 148 G HA2 0.503 4.463 3.960 -0.001 0.000 0.227 148 G HA3 0.503 4.463 3.960 -0.001 0.000 0.227 148 G C 0.773 175.841 174.900 0.279 0.000 1.175 148 G CA 0.399 45.602 45.100 0.172 0.000 0.781 148 G HN 1.559 nan 8.290 nan 0.000 0.542 149 A N -0.331 122.630 122.820 0.236 0.000 6.088 149 A HA 0.061 4.380 4.320 -0.001 0.000 0.261 149 A C 0.901 178.635 177.584 0.249 0.000 2.138 149 A CA 0.849 53.012 52.037 0.210 0.000 0.708 149 A CB -1.632 17.471 19.000 0.172 0.000 1.068 149 A HN 1.955 nan 8.150 nan 0.000 0.364 150 S N -1.512 114.271 115.700 0.139 0.000 2.718 150 S HA 0.536 5.005 4.470 -0.001 0.000 0.300 150 S C 1.475 176.085 174.600 0.015 0.000 1.117 150 S CA 0.217 58.390 58.200 -0.045 0.000 1.002 150 S CB 0.929 64.107 63.200 -0.036 0.000 1.092 150 S HN 2.409 nan 8.310 nan 0.000 0.542 151 C N 0.250 119.468 119.300 -0.137 0.000 2.413 151 C HA -0.059 4.400 4.460 -0.001 0.000 0.277 151 C C 2.558 177.578 174.990 0.049 0.000 1.228 151 C CA 1.476 60.599 59.018 0.175 0.000 1.731 151 C CB -2.354 25.587 27.740 0.334 0.000 2.042 151 C HN 0.907 nan 8.230 nan 0.000 0.468 152 T N 1.304 115.880 114.554 0.035 0.000 2.746 152 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 152 T C 1.832 176.416 174.700 -0.193 0.000 1.039 152 T CA 2.419 64.408 62.100 -0.186 0.000 1.142 152 T CB -0.824 68.076 68.868 0.053 0.000 0.866 152 T HN 0.726 nan 8.240 nan 0.000 0.444 153 T N 2.507 117.026 114.554 -0.059 0.000 2.788 153 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 153 T C 1.966 176.648 174.700 -0.030 0.000 1.044 153 T CA 0.883 62.965 62.100 -0.030 0.000 1.139 153 T CB -0.350 68.531 68.868 0.021 0.000 0.867 153 T HN 0.411 nan 8.240 nan 0.000 0.454 154 N N 1.229 119.939 118.700 0.017 0.000 2.244 154 N HA -0.092 4.648 4.740 -0.001 0.000 0.183 154 N C 2.240 177.729 175.510 -0.036 0.000 1.016 154 N CA 1.511 54.588 53.050 0.045 0.000 0.866 154 N CB -0.167 38.422 38.487 0.169 0.000 0.980 154 N HN 0.534 nan 8.380 nan 0.000 0.430 155 S N 0.576 116.145 115.700 -0.219 0.000 2.406 155 S HA -0.051 4.419 4.470 -0.001 0.000 0.228 155 S C 1.931 176.451 174.600 -0.133 0.000 1.020 155 S CA 0.372 58.417 58.200 -0.258 0.000 0.965 155 S CB -0.199 62.493 63.200 -0.846 0.000 0.798 155 S HN 0.195 nan 8.310 nan 0.000 0.488 156 L N 1.623 122.758 121.223 -0.147 0.000 2.168 156 L HA 0.488 4.827 4.340 -0.001 0.000 0.203 156 L C 2.621 179.429 176.870 -0.104 0.000 1.078 156 L CA 1.329 56.113 54.840 -0.094 0.000 0.780 156 L CB -1.209 40.804 42.059 -0.078 0.000 0.939 156 L HN 0.282 nan 8.230 nan 0.000 0.451 157 A N 1.269 124.027 122.820 -0.104 0.000 1.873 157 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 157 A C -0.032 177.435 177.584 -0.195 0.000 1.193 157 A CA 2.219 54.189 52.037 -0.112 0.000 0.629 157 A CB -2.298 16.659 19.000 -0.073 0.000 0.826 157 A HN 0.511 nan 8.150 nan 0.000 0.447 158 P HA -0.073 nan 4.420 nan 0.000 0.218 158 P C 1.594 178.492 177.300 -0.670 0.000 1.149 158 P CA 1.414 64.163 63.100 -0.586 0.000 0.817 158 P CB -0.231 30.877 31.700 -0.988 0.000 0.785 159 V N 1.127 120.743 119.914 -0.496 0.000 2.270 159 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 159 V C 2.875 178.916 176.094 -0.089 0.000 1.043 159 V CA 2.274 64.460 62.300 -0.191 0.000 1.014 159 V CB -1.769 30.088 31.823 0.057 0.000 0.645 159 V HN 0.093 nan 8.190 nan 0.000 0.447 160 A N -0.221 122.550 122.820 -0.081 0.000 1.933 160 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 160 A C 2.333 179.890 177.584 -0.045 0.000 1.175 160 A CA 2.276 54.288 52.037 -0.042 0.000 0.628 160 A CB -0.509 18.466 19.000 -0.041 0.000 0.814 160 A HN 0.542 nan 8.150 nan 0.000 0.444 161 K N -0.313 120.034 120.400 -0.090 0.000 2.026 161 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 161 K C 1.816 178.384 176.600 -0.053 0.000 1.048 161 K CA 1.661 57.900 56.287 -0.080 0.000 0.929 161 K CB -0.280 32.151 32.500 -0.114 0.000 0.713 161 K HN 0.230 nan 8.250 nan 0.000 0.439 162 V N 1.788 121.666 119.914 -0.060 0.000 2.295 162 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 162 V C 2.353 178.505 176.094 0.096 0.000 1.049 162 V CA 1.664 63.964 62.300 -0.001 0.000 1.024 162 V CB -0.398 31.434 31.823 0.014 0.000 0.648 162 V HN 0.329 nan 8.190 nan 0.000 0.447 163 L N 0.184 121.483 121.223 0.127 0.000 2.012 163 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 163 L C 2.459 179.450 176.870 0.202 0.000 1.073 163 L CA 2.243 57.223 54.840 0.232 0.000 0.748 163 L CB -0.687 41.435 42.059 0.105 0.000 0.891 163 L HN 0.439 nan 8.230 nan 0.000 0.431 164 N N -0.170 118.580 118.700 0.083 0.000 2.080 164 N HA -0.191 4.548 4.740 -0.001 0.000 0.189 164 N C 1.507 177.026 175.510 0.016 0.000 1.036 164 N CA 1.516 54.594 53.050 0.047 0.000 0.846 164 N CB -0.021 38.473 38.487 0.011 0.000 1.015 164 N HN 0.148 nan 8.380 nan 0.000 0.423 165 D N 0.015 120.406 120.400 -0.016 0.000 2.123 165 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 165 D C 0.940 177.170 176.300 -0.116 0.000 0.992 165 D CA 1.117 55.081 54.000 -0.059 0.000 0.833 165 D CB -0.277 40.483 40.800 -0.067 0.000 0.954 165 D HN 0.383 nan 8.370 nan 0.000 0.455 166 D N -1.617 118.676 120.400 -0.178 0.000 2.301 166 D HA 0.049 4.689 4.640 -0.001 0.000 0.206 166 D C 1.166 177.055 176.300 -0.686 0.000 0.979 166 D CA 0.378 54.085 54.000 -0.489 0.000 0.874 166 D CB 0.150 40.525 40.800 -0.707 0.000 0.968 166 D HN 0.258 nan 8.370 nan 0.000 0.510 167 F N -0.466 119.472 119.950 -0.019 0.000 2.834 167 F HA 0.341 4.869 4.527 0.002 0.000 0.332 167 F C 0.932 176.725 175.800 -0.011 0.000 1.056 167 F CA 0.010 58.002 58.000 -0.012 0.000 1.178 167 F CB 0.800 39.795 39.000 -0.007 0.000 1.037 167 F HN -0.140 nan 8.300 nan 0.000 0.580 168 G N 2.647 111.525 108.800 0.131 0.000 3.316 168 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.445 168 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.445 168 G C -0.938 174.010 174.900 0.079 0.000 1.002 168 G CA -0.704 44.441 45.100 0.075 0.000 0.818 168 G HN 0.235 nan 8.290 nan 0.000 0.404 169 L N 3.970 125.227 121.223 0.056 0.000 2.319 169 L HA 0.601 4.940 4.340 -0.001 0.000 0.280 169 L C 1.198 178.083 176.870 0.025 0.000 1.099 169 L CA 0.151 55.015 54.840 0.040 0.000 0.828 169 L CB 1.489 43.565 42.059 0.028 0.000 1.150 169 L HN 0.408 nan 8.230 nan 0.000 0.442 170 V N 3.902 123.828 119.914 0.020 0.000 2.403 170 V HA 0.168 4.288 4.120 -0.001 0.000 0.239 170 V C 0.481 176.580 176.094 0.007 0.000 1.041 170 V CA 1.229 63.536 62.300 0.013 0.000 1.051 170 V CB -0.499 31.331 31.823 0.012 0.000 0.704 170 V HN 0.959 nan 8.190 nan 0.000 0.472 171 E N -1.238 118.965 120.200 0.005 0.000 2.409 171 E HA 0.589 4.939 4.350 -0.001 0.000 0.280 171 E C -0.718 175.882 176.600 -0.000 0.000 1.079 171 E CA -0.476 55.925 56.400 0.002 0.000 0.840 171 E CB 1.762 31.463 29.700 0.000 0.000 1.309 171 E HN 0.232 nan 8.360 nan 0.000 0.447 172 G N 0.608 109.407 108.800 -0.002 0.000 2.673 172 G HA2 0.562 4.521 3.960 -0.001 0.000 0.292 172 G HA3 0.562 4.521 3.960 -0.001 0.000 0.292 172 G C -1.668 173.230 174.900 -0.004 0.000 1.450 172 G CA -0.877 44.221 45.100 -0.003 0.000 0.837 172 G HN 0.363 nan 8.290 nan 0.000 0.505 173 L N 1.155 122.375 121.223 -0.006 0.000 2.381 173 L HA 0.697 5.036 4.340 -0.001 0.000 0.268 173 L C -0.151 176.715 176.870 -0.006 0.000 0.997 173 L CA -0.806 54.030 54.840 -0.006 0.000 0.818 173 L CB 2.471 44.526 42.059 -0.007 0.000 1.310 173 L HN 0.556 nan 8.230 nan 0.000 0.416 174 M N 1.771 121.368 119.600 -0.005 0.000 2.528 174 M HA 0.569 5.049 4.480 -0.001 0.000 0.321 174 M C -1.390 174.910 176.300 0.000 0.000 1.153 174 M CA -0.094 55.204 55.300 -0.003 0.000 0.951 174 M CB 2.283 34.882 32.600 -0.001 0.000 1.705 174 M HN 0.521 nan 8.290 nan 0.000 0.451 175 T N 2.174 116.729 114.554 0.001 0.000 2.879 175 T HA 0.330 4.679 4.350 -0.001 0.000 0.290 175 T C -0.925 173.790 174.700 0.025 0.000 0.993 175 T CA -0.362 61.744 62.100 0.009 0.000 0.975 175 T CB 1.563 70.430 68.868 -0.002 0.000 0.981 175 T HN 0.713 nan 8.240 nan 0.000 0.439 176 T N 3.585 118.177 114.554 0.064 0.000 2.749 176 T HA 0.572 4.922 4.350 -0.001 0.000 0.287 176 T C -0.235 174.533 174.700 0.114 0.000 0.970 176 T CA -0.615 61.560 62.100 0.125 0.000 0.980 176 T CB -0.187 68.836 68.868 0.258 0.000 0.924 176 T HN 0.360 nan 8.240 nan 0.000 0.456 177 I N 6.681 127.289 120.570 0.063 0.000 2.291 177 I HA 0.305 4.475 4.170 -0.001 0.000 0.292 177 I C 0.512 176.661 176.117 0.054 0.000 1.064 177 I CA -0.304 61.024 61.300 0.046 0.000 1.269 177 I CB 0.299 38.293 38.000 -0.010 0.000 1.418 177 I HN 0.549 nan 8.210 nan 0.000 0.485 178 H N 5.670 124.738 119.070 -0.003 0.000 2.538 178 H HA 0.652 5.207 4.556 -0.002 0.000 0.353 178 H C -0.490 174.825 175.328 -0.023 0.000 1.109 178 H CA -0.908 55.121 56.048 -0.031 0.000 1.192 178 H CB 1.972 31.744 29.762 0.017 0.000 1.555 178 H HN 0.657 nan 8.280 nan 0.000 0.518 179 A N 4.342 127.061 122.820 -0.167 0.000 2.520 179 A HA 0.080 4.400 4.320 -0.001 0.000 0.235 179 A C -0.374 177.298 177.584 0.147 0.000 1.065 179 A CA -0.066 51.924 52.037 -0.079 0.000 0.764 179 A CB -0.568 18.272 19.000 -0.265 0.000 1.002 179 A HN 0.674 nan 8.150 nan 0.000 0.502 180 Y N 0.875 121.237 120.300 0.102 0.000 2.397 180 Y HA 0.516 5.064 4.550 -0.003 0.000 0.335 180 Y C 0.642 176.600 175.900 0.097 0.000 1.213 180 Y CA -0.194 57.964 58.100 0.096 0.000 1.391 180 Y CB 0.250 38.744 38.460 0.057 0.000 1.293 180 Y HN 0.761 nan 8.280 nan 0.000 0.557 181 T N -1.107 113.601 114.554 0.257 0.000 2.831 181 T HA 0.516 4.865 4.350 -0.001 0.000 0.287 181 T C 0.975 175.787 174.700 0.187 0.000 1.070 181 T CA -0.593 61.603 62.100 0.161 0.000 1.010 181 T CB 1.183 70.118 68.868 0.112 0.000 1.264 181 T HN 0.870 nan 8.240 nan 0.000 0.532 182 G N 0.270 109.150 108.800 0.134 0.000 2.679 182 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.212 182 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.212 182 G C 0.901 175.873 174.900 0.119 0.000 1.137 182 G CA 0.706 45.883 45.100 0.128 0.000 0.787 182 G HN 0.919 nan 8.290 nan 0.000 0.534 183 D N -0.277 120.194 120.400 0.118 0.000 2.336 183 D HA 0.008 4.647 4.640 -0.001 0.000 0.229 183 D C 0.740 177.178 176.300 0.229 0.000 1.061 183 D CA 0.094 54.180 54.000 0.143 0.000 0.875 183 D CB -0.029 40.836 40.800 0.108 0.000 0.904 183 D HN 0.321 nan 8.370 nan 0.000 0.525 184 Q N -0.100 119.804 119.800 0.173 0.000 2.301 184 Q HA 0.365 4.704 4.340 -0.001 0.000 0.267 184 Q C -0.530 175.543 176.000 0.122 0.000 1.035 184 Q CA -0.974 54.922 55.803 0.155 0.000 0.856 184 Q CB 1.407 30.213 28.738 0.113 0.000 1.337 184 Q HN -0.043 nan 8.270 nan 0.000 0.450 185 N N 0.227 118.990 118.700 0.104 0.000 2.513 185 N HA 0.121 4.861 4.740 -0.001 0.000 0.274 185 N C 0.436 175.948 175.510 0.004 0.000 1.189 185 N CA 0.093 53.179 53.050 0.060 0.000 0.975 185 N CB 1.220 39.747 38.487 0.067 0.000 1.157 185 N HN 0.529 nan 8.380 nan 0.000 0.465 186 T N 0.367 114.919 114.554 -0.002 0.000 2.770 186 T HA -0.034 4.315 4.350 -0.001 0.000 0.263 186 T C 0.580 175.254 174.700 -0.044 0.000 1.039 186 T CA 1.170 63.249 62.100 -0.034 0.000 1.142 186 T CB 0.103 68.965 68.868 -0.011 0.000 0.868 186 T HN 0.392 nan 8.240 nan 0.000 0.435 187 Q N 1.071 120.859 119.800 -0.020 0.000 2.399 187 Q HA 0.307 4.646 4.340 -0.001 0.000 0.276 187 Q C -1.239 174.757 176.000 -0.006 0.000 1.098 187 Q CA -0.725 55.067 55.803 -0.019 0.000 0.827 187 Q CB 1.246 29.977 28.738 -0.012 0.000 1.386 187 Q HN 0.192 nan 8.270 nan 0.000 0.443 188 D N 1.330 121.726 120.400 -0.007 0.000 2.581 188 D HA 0.264 4.903 4.640 -0.001 0.000 0.238 188 D C -0.607 175.700 176.300 0.011 0.000 1.145 188 D CA 0.871 54.872 54.000 0.002 0.000 0.866 188 D CB 0.270 41.069 40.800 -0.002 0.000 1.151 188 D HN 0.571 nan 8.370 nan 0.000 0.500 189 A N 3.603 126.438 122.820 0.025 0.000 2.608 189 A HA 0.577 4.896 4.320 -0.001 0.000 0.292 189 A C -2.839 174.774 177.584 0.047 0.000 1.066 189 A CA -1.360 50.694 52.037 0.028 0.000 0.676 189 A CB 0.990 20.004 19.000 0.023 0.000 1.277 189 A HN 0.245 nan 8.150 nan 0.000 0.413 190 P HA 0.211 nan 4.420 nan 0.000 0.264 190 P C -0.807 176.540 177.300 0.078 0.000 1.183 190 P CA 0.825 63.958 63.100 0.053 0.000 0.763 190 P CB 0.120 31.838 31.700 0.029 0.000 0.807 191 H N 1.797 120.871 119.070 0.007 0.000 2.459 191 H HA 0.266 4.822 4.556 0.000 0.000 0.332 191 H C 1.562 176.897 175.328 0.011 0.000 1.094 191 H CA -0.764 55.290 56.048 0.009 0.000 1.224 191 H CB 1.178 30.942 29.762 0.003 0.000 1.449 191 H HN 0.298 nan 8.280 nan 0.000 0.484 192 R N 2.914 123.207 120.500 -0.345 0.000 2.152 192 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 192 R C 0.434 176.722 176.300 -0.020 0.000 1.117 192 R CA 1.052 57.062 56.100 -0.150 0.000 0.981 192 R CB -0.025 30.181 30.300 -0.156 0.000 0.870 192 R HN 0.327 nan 8.270 nan 0.000 0.451 193 K N 0.137 120.604 120.400 0.112 0.000 2.404 193 K HA 0.147 4.466 4.320 -0.001 0.000 0.194 193 K C 0.964 177.669 176.600 0.176 0.000 1.023 193 K CA 0.673 57.070 56.287 0.183 0.000 1.094 193 K CB 0.762 33.396 32.500 0.223 0.000 0.841 193 K HN 0.525 nan 8.250 nan 0.000 0.523 194 G N 2.235 111.155 108.800 0.201 0.000 2.148 194 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.254 194 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.254 194 G C -0.313 174.621 174.900 0.057 0.000 0.981 194 G CA 0.249 45.413 45.100 0.106 0.000 0.670 194 G HN 0.364 nan 8.290 nan 0.000 0.528 195 D N 0.519 120.930 120.400 0.018 0.000 2.352 195 D HA 0.291 4.931 4.640 -0.001 0.000 0.245 195 D C 1.513 177.724 176.300 -0.148 0.000 1.224 195 D CA -0.215 53.689 54.000 -0.160 0.000 0.879 195 D CB 0.435 40.990 40.800 -0.408 0.000 1.057 195 D HN 0.371 nan 8.370 nan 0.000 0.491 196 K N 2.525 122.881 120.400 -0.074 0.000 2.362 196 K HA -0.040 4.280 4.320 -0.001 0.000 0.200 196 K C 1.678 178.242 176.600 -0.059 0.000 1.046 196 K CA 0.625 56.886 56.287 -0.043 0.000 0.952 196 K CB 0.610 33.096 32.500 -0.024 0.000 0.753 196 K HN 0.296 nan 8.250 nan 0.000 0.466 197 R N -0.015 120.428 120.500 -0.094 0.000 2.105 197 R HA 0.124 4.463 4.340 -0.001 0.000 0.214 197 R C 1.974 178.210 176.300 -0.106 0.000 1.091 197 R CA 0.395 56.445 56.100 -0.082 0.000 1.007 197 R CB 0.146 30.404 30.300 -0.070 0.000 0.912 197 R HN -0.009 nan 8.270 nan 0.000 0.450 198 R N 0.444 120.820 120.500 -0.207 0.000 2.285 198 R HA 0.036 4.376 4.340 -0.001 0.000 0.213 198 R C 1.853 178.092 176.300 -0.101 0.000 1.068 198 R CA 0.765 56.726 56.100 -0.231 0.000 1.004 198 R CB -0.010 30.004 30.300 -0.477 0.000 0.873 198 R HN 0.167 nan 8.270 nan 0.000 0.467 199 A N 1.098 123.873 122.820 -0.075 0.000 2.067 199 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 199 A C 0.787 178.393 177.584 0.035 0.000 1.158 199 A CA 0.759 52.834 52.037 0.063 0.000 0.661 199 A CB 0.016 19.047 19.000 0.051 0.000 0.801 199 A HN 0.025 nan 8.150 nan 0.000 0.452 200 R N -0.402 120.097 120.500 -0.002 0.000 2.500 200 R HA 0.499 4.838 4.340 -0.001 0.000 0.275 200 R C 0.240 176.526 176.300 -0.024 0.000 1.051 200 R CA 0.119 56.212 56.100 -0.012 0.000 1.088 200 R CB 0.024 30.312 30.300 -0.021 0.000 1.063 200 R HN 0.212 nan 8.270 nan 0.000 0.511 201 A N 1.647 124.446 122.820 -0.035 0.000 2.553 201 A HA 0.174 4.493 4.320 -0.001 0.000 0.258 201 A C 1.373 178.891 177.584 -0.109 0.000 1.069 201 A CA 0.755 52.753 52.037 -0.066 0.000 0.767 201 A CB -0.167 18.797 19.000 -0.060 0.000 0.997 201 A HN 0.845 nan 8.150 nan 0.000 0.512 202 A N 3.274 125.990 122.820 -0.174 0.000 1.898 202 A HA 0.187 4.506 4.320 -0.001 0.000 0.216 202 A C 2.071 179.412 177.584 -0.406 0.000 1.181 202 A CA 1.812 53.691 52.037 -0.263 0.000 0.620 202 A CB -0.438 18.358 19.000 -0.341 0.000 0.819 202 A HN 1.750 nan 8.150 nan 0.000 0.442 203 A N -0.977 121.545 122.820 -0.496 0.000 2.307 203 A HA 0.265 4.584 4.320 -0.001 0.000 0.218 203 A C 0.974 178.472 177.584 -0.145 0.000 1.228 203 A CA 0.426 52.216 52.037 -0.411 0.000 0.857 203 A CB 0.002 18.756 19.000 -0.411 0.000 0.897 203 A HN 0.352 nan 8.150 nan 0.000 0.495 204 E N -0.346 119.787 120.200 -0.111 0.000 2.676 204 E HA 0.157 4.507 4.350 -0.001 0.000 0.222 204 E C -1.004 175.576 176.600 -0.032 0.000 0.968 204 E CA -0.013 56.355 56.400 -0.054 0.000 1.090 204 E CB 0.096 29.766 29.700 -0.051 0.000 1.066 204 E HN 0.663 nan 8.360 nan 0.000 0.496 205 N N 0.243 118.925 118.700 -0.030 0.000 2.277 205 N HA 0.404 5.143 4.740 -0.001 0.000 0.286 205 N C -0.955 174.560 175.510 0.008 0.000 1.140 205 N CA -0.564 52.479 53.050 -0.012 0.000 0.799 205 N CB 2.300 40.775 38.487 -0.020 0.000 1.596 205 N HN -0.136 nan 8.380 nan 0.000 0.473 206 I N 2.273 122.851 120.570 0.012 0.000 2.396 206 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 206 I C -0.449 175.675 176.117 0.012 0.000 1.056 206 I CA 0.047 61.359 61.300 0.021 0.000 1.365 206 I CB 0.253 38.264 38.000 0.017 0.000 1.407 206 I HN 0.325 nan 8.210 nan 0.000 0.509 207 I N 8.730 129.311 120.570 0.017 0.000 2.448 207 I HA 0.320 4.489 4.170 -0.001 0.000 0.281 207 I C -2.436 173.681 176.117 0.000 0.000 1.027 207 I CA -2.101 59.200 61.300 0.003 0.000 1.111 207 I CB 1.559 39.558 38.000 -0.002 0.000 1.236 207 I HN 0.232 nan 8.210 nan 0.000 0.452 208 P HA 0.161 nan 4.420 nan 0.000 0.268 208 P C -0.820 176.464 177.300 -0.025 0.000 1.205 208 P CA -0.027 63.066 63.100 -0.011 0.000 0.771 208 P CB 0.632 32.324 31.700 -0.013 0.000 0.858 209 N N 0.110 118.794 118.700 -0.027 0.000 2.823 209 N HA 0.208 4.947 4.740 -0.001 0.000 0.251 209 N C -1.074 174.413 175.510 -0.040 0.000 1.392 209 N CA -0.483 52.540 53.050 -0.044 0.000 0.864 209 N CB 1.554 40.005 38.487 -0.060 0.000 1.481 209 N HN 0.186 nan 8.380 nan 0.000 0.508 210 S N -0.159 115.514 115.700 -0.045 0.000 2.614 210 S HA 0.461 4.931 4.470 -0.001 0.000 0.265 210 S C -0.018 174.556 174.600 -0.043 0.000 1.303 210 S CA -0.043 58.135 58.200 -0.037 0.000 1.000 210 S CB 1.444 64.623 63.200 -0.034 0.000 0.935 210 S HN 0.537 nan 8.310 nan 0.000 0.551 211 T N -0.610 113.925 114.554 -0.032 0.000 2.942 211 T HA 0.533 4.883 4.350 -0.001 0.000 0.327 211 T C 0.636 175.324 174.700 -0.020 0.000 1.360 211 T CA -0.198 61.882 62.100 -0.032 0.000 1.055 211 T CB 1.099 69.951 68.868 -0.027 0.000 1.261 211 T HN 0.598 nan 8.240 nan 0.000 0.485 212 G N 1.004 109.793 108.800 -0.019 0.000 3.088 212 G HA2 0.388 4.347 3.960 -0.001 0.000 0.217 212 G HA3 0.388 4.347 3.960 -0.001 0.000 0.217 212 G C 1.569 176.465 174.900 -0.007 0.000 1.159 212 G CA 0.758 45.851 45.100 -0.011 0.000 0.760 212 G HN 0.983 nan 8.290 nan 0.000 0.550 213 A N 1.299 124.114 122.820 -0.008 0.000 1.892 213 A HA 0.142 4.462 4.320 -0.001 0.000 0.218 213 A C 2.699 180.276 177.584 -0.011 0.000 1.188 213 A CA 2.466 54.497 52.037 -0.009 0.000 0.631 213 A CB -0.599 18.394 19.000 -0.013 0.000 0.822 213 A HN 0.672 nan 8.150 nan 0.000 0.447 214 A N -1.010 121.804 122.820 -0.009 0.000 1.878 214 A HA 0.065 4.385 4.320 -0.001 0.000 0.213 214 A C 2.040 179.620 177.584 -0.007 0.000 1.192 214 A CA 1.866 53.898 52.037 -0.009 0.000 0.619 214 A CB -0.356 18.640 19.000 -0.007 0.000 0.837 214 A HN 0.391 nan 8.150 nan 0.000 0.446 215 K N 0.351 120.747 120.400 -0.006 0.000 2.103 215 K HA -0.014 4.306 4.320 -0.001 0.000 0.207 215 K C 1.323 177.921 176.600 -0.003 0.000 1.048 215 K CA 1.597 57.881 56.287 -0.005 0.000 0.930 215 K CB -0.328 32.169 32.500 -0.005 0.000 0.716 215 K HN 0.366 nan 8.250 nan 0.000 0.444 216 A N -0.343 122.475 122.820 -0.002 0.000 2.545 216 A HA 0.216 4.535 4.320 -0.001 0.000 0.277 216 A C 1.335 178.920 177.584 0.001 0.000 1.301 216 A CA -0.257 51.780 52.037 0.001 0.000 0.935 216 A CB -0.389 18.614 19.000 0.005 0.000 1.093 216 A HN 0.301 nan 8.150 nan 0.000 0.519 217 I N 0.289 120.857 120.570 -0.004 0.000 2.567 217 I HA -0.135 4.034 4.170 -0.001 0.000 0.257 217 I C 2.169 178.281 176.117 -0.008 0.000 1.184 217 I CA 1.500 62.795 61.300 -0.008 0.000 1.451 217 I CB -0.262 37.730 38.000 -0.014 0.000 1.089 217 I HN 0.298 nan 8.210 nan 0.000 0.441 218 G N -0.092 108.705 108.800 -0.005 0.000 2.470 218 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 218 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 218 G C 1.719 176.618 174.900 -0.002 0.000 1.121 218 G CA 0.538 45.635 45.100 -0.005 0.000 0.766 218 G HN 0.402 nan 8.290 nan 0.000 0.553 219 K N -0.338 120.064 120.400 0.003 0.000 2.288 219 K HA 0.100 4.419 4.320 -0.001 0.000 0.201 219 K C 2.070 178.675 176.600 0.008 0.000 1.048 219 K CA 0.541 56.834 56.287 0.009 0.000 0.956 219 K CB 0.237 32.748 32.500 0.018 0.000 0.746 219 K HN 0.299 nan 8.250 nan 0.000 0.461 220 V N 0.582 120.496 119.914 0.001 0.000 2.908 220 V HA 0.103 4.223 4.120 -0.001 0.000 0.240 220 V C 0.792 176.873 176.094 -0.023 0.000 1.117 220 V CA 0.507 62.804 62.300 -0.006 0.000 1.133 220 V CB 0.352 32.173 31.823 -0.003 0.000 0.857 220 V HN 0.117 nan 8.190 nan 0.000 0.478 221 I N 2.402 122.958 120.570 -0.024 0.000 2.555 221 I HA 0.266 4.435 4.170 -0.001 0.000 0.275 221 I C -1.730 174.374 176.117 -0.022 0.000 1.082 221 I CA -1.544 59.738 61.300 -0.030 0.000 1.167 221 I CB 1.935 39.913 38.000 -0.037 0.000 1.312 221 I HN 0.100 nan 8.210 nan 0.000 0.493 222 P HA -0.206 nan 4.420 nan 0.000 0.220 222 P C 1.105 178.396 177.300 -0.014 0.000 1.148 222 P CA 1.383 64.474 63.100 -0.014 0.000 0.803 222 P CB 0.134 31.825 31.700 -0.014 0.000 0.782 223 E N 1.137 121.326 120.200 -0.018 0.000 2.418 223 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 223 E C 1.604 178.197 176.600 -0.012 0.000 1.026 223 E CA 0.785 57.176 56.400 -0.016 0.000 0.862 223 E CB -0.805 28.883 29.700 -0.020 0.000 0.799 223 E HN 0.452 nan 8.360 nan 0.000 0.518 224 I N -1.320 119.243 120.570 -0.012 0.000 3.936 224 I HA 0.316 4.485 4.170 -0.001 0.000 0.330 224 I C -0.164 175.949 176.117 -0.007 0.000 1.509 224 I CA -0.843 60.451 61.300 -0.009 0.000 1.126 224 I CB 0.174 38.168 38.000 -0.009 0.000 1.115 224 I HN -0.323 nan 8.210 nan 0.000 0.424 225 D N 2.460 122.856 120.400 -0.007 0.000 2.520 225 D HA 0.281 4.920 4.640 -0.001 0.000 0.243 225 D C 1.520 177.817 176.300 -0.004 0.000 1.160 225 D CA 2.065 56.061 54.000 -0.005 0.000 0.877 225 D CB 0.530 41.327 40.800 -0.004 0.000 1.150 225 D HN 0.618 nan 8.370 nan 0.000 0.494 226 G N 3.807 112.605 108.800 -0.003 0.000 2.176 226 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.253 226 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.253 226 G C 1.107 176.005 174.900 -0.003 0.000 0.979 226 G CA 0.487 45.586 45.100 -0.003 0.000 0.641 226 G HN 0.578 nan 8.290 nan 0.000 0.530 227 K N -0.540 119.859 120.400 -0.003 0.000 2.379 227 K HA 0.419 4.739 4.320 -0.001 0.000 0.194 227 K C 0.810 177.408 176.600 -0.002 0.000 1.031 227 K CA 0.313 56.599 56.287 -0.002 0.000 1.037 227 K CB 0.303 32.803 32.500 -0.001 0.000 0.824 227 K HN 0.393 nan 8.250 nan 0.000 0.516 228 L N 0.433 121.653 121.223 -0.004 0.000 2.354 228 L HA 0.427 4.766 4.340 -0.001 0.000 0.269 228 L C -0.817 176.051 176.870 -0.005 0.000 1.005 228 L CA -0.950 53.887 54.840 -0.005 0.000 0.819 228 L CB 1.780 43.835 42.059 -0.006 0.000 1.311 228 L HN -0.102 nan 8.230 nan 0.000 0.423 229 D N -0.178 120.219 120.400 -0.005 0.000 2.626 229 D HA 0.836 5.476 4.640 -0.001 0.000 0.278 229 D C -0.716 175.581 176.300 -0.005 0.000 1.211 229 D CA 0.239 54.236 54.000 -0.005 0.000 0.903 229 D CB 2.733 43.530 40.800 -0.005 0.000 1.408 229 D HN 0.754 nan 8.370 nan 0.000 0.454 230 G N -1.504 107.293 108.800 -0.005 0.000 2.341 230 G HA2 0.551 4.510 3.960 -0.001 0.000 0.293 230 G HA3 0.551 4.510 3.960 -0.001 0.000 0.293 230 G C -0.791 174.107 174.900 -0.003 0.000 1.298 230 G CA 0.034 45.132 45.100 -0.003 0.000 0.868 230 G HN 0.766 nan 8.290 nan 0.000 0.540 231 G N -1.554 107.246 108.800 -0.000 0.000 3.021 231 G HA2 1.040 4.999 3.960 -0.001 0.000 0.290 231 G HA3 1.040 4.999 3.960 -0.001 0.000 0.290 231 G C -0.722 174.183 174.900 0.010 0.000 1.291 231 G CA 0.425 45.525 45.100 -0.002 0.000 0.834 231 G HN 2.056 nan 8.290 nan 0.000 0.564 232 A N -0.910 121.913 122.820 0.005 0.000 2.469 232 A HA 0.809 5.129 4.320 -0.001 0.000 0.299 232 A C -1.247 176.349 177.584 0.021 0.000 1.098 232 A CA -0.562 51.488 52.037 0.022 0.000 0.737 232 A CB 2.042 21.039 19.000 -0.005 0.000 1.312 232 A HN 0.364 nan 8.150 nan 0.000 0.414 233 Q N 1.848 121.675 119.800 0.045 0.000 2.347 233 Q HA 0.303 4.642 4.340 -0.001 0.000 0.265 233 Q C -0.980 175.065 176.000 0.075 0.000 1.024 233 Q CA -0.523 55.305 55.803 0.042 0.000 0.731 233 Q CB 1.822 30.580 28.738 0.032 0.000 1.245 233 Q HN 0.690 nan 8.270 nan 0.000 0.472 234 R N 1.259 121.802 120.500 0.070 0.000 2.298 234 R HA 0.435 4.775 4.340 -0.001 0.000 0.310 234 R C 0.459 176.828 176.300 0.114 0.000 1.068 234 R CA -0.242 55.928 56.100 0.116 0.000 0.957 234 R CB 0.569 30.929 30.300 0.100 0.000 1.003 234 R HN 0.442 nan 8.270 nan 0.000 0.454 235 V N -0.016 119.986 119.914 0.146 0.000 3.074 235 V HA 0.537 4.657 4.120 -0.001 0.000 0.314 235 V C -2.522 173.703 176.094 0.218 0.000 1.117 235 V CA -2.747 59.631 62.300 0.131 0.000 1.014 235 V CB 2.470 34.346 31.823 0.088 0.000 1.057 235 V HN 0.439 nan 8.190 nan 0.000 0.438 236 P HA 0.243 nan 4.420 nan 0.000 0.232 236 P C -0.344 177.115 177.300 0.265 0.000 1.738 236 P CA 0.224 63.493 63.100 0.281 0.000 0.948 236 P CB -0.322 31.449 31.700 0.118 0.000 1.943 237 V N -2.795 117.235 119.914 0.194 0.000 2.628 237 V HA 0.777 4.896 4.120 -0.001 0.000 0.306 237 V C 1.088 177.028 176.094 -0.257 0.000 1.045 237 V CA -0.768 61.548 62.300 0.027 0.000 0.905 237 V CB 1.663 33.477 31.823 -0.015 0.000 0.997 237 V HN 0.036 nan 8.190 nan 0.000 0.436 238 A N 2.741 125.369 122.820 -0.321 0.000 2.016 238 A HA 0.364 4.683 4.320 -0.001 0.000 0.217 238 A C 1.194 178.513 177.584 -0.441 0.000 1.162 238 A CA 1.537 53.191 52.037 -0.638 0.000 0.662 238 A CB -0.144 18.687 19.000 -0.282 0.000 0.812 238 A HN 1.152 nan 8.150 nan 0.000 0.450 239 T N -2.486 111.909 114.554 -0.264 0.000 2.840 239 T HA 0.538 4.888 4.350 -0.001 0.000 0.317 239 T C -0.788 173.802 174.700 -0.183 0.000 1.401 239 T CA 0.613 62.586 62.100 -0.213 0.000 1.028 239 T CB 1.350 70.132 68.868 -0.144 0.000 1.317 239 T HN 1.879 nan 8.240 nan 0.000 0.495 240 G N 1.944 110.611 108.800 -0.221 0.000 3.355 240 G HA2 0.289 4.249 3.960 -0.001 0.000 0.686 240 G HA3 0.289 4.249 3.960 -0.001 0.000 0.686 240 G C -0.713 174.025 174.900 -0.270 0.000 1.097 240 G CA -0.167 44.819 45.100 -0.191 0.000 0.881 240 G HN 0.909 nan 8.290 nan 0.000 0.550 241 S N 0.107 115.562 115.700 -0.408 0.000 2.651 241 S HA 0.868 5.337 4.470 -0.001 0.000 0.279 241 S C -0.998 173.425 174.600 -0.295 0.000 1.148 241 S CA -0.811 57.044 58.200 -0.575 0.000 0.837 241 S CB 2.161 64.554 63.200 -1.346 0.000 1.138 241 S HN 1.666 nan 8.310 nan 0.000 0.478 242 L N 1.393 122.509 121.223 -0.178 0.000 2.436 242 L HA 0.664 5.003 4.340 -0.001 0.000 0.268 242 L C -1.028 175.860 176.870 0.031 0.000 0.974 242 L CA 0.182 54.901 54.840 -0.201 0.000 0.826 242 L CB 2.055 43.739 42.059 -0.624 0.000 1.291 242 L HN 0.669 nan 8.230 nan 0.000 0.406 243 T N 3.924 118.529 114.554 0.087 0.000 2.758 243 T HA 0.457 4.806 4.350 -0.001 0.000 0.285 243 T C -0.658 174.005 174.700 -0.061 0.000 0.981 243 T CA -0.385 61.751 62.100 0.060 0.000 0.965 243 T CB 0.741 69.640 68.868 0.052 0.000 0.927 243 T HN 0.556 nan 8.240 nan 0.000 0.448 244 E N 2.225 122.390 120.200 -0.059 0.000 2.179 244 E HA 0.547 4.896 4.350 -0.001 0.000 0.275 244 E C -1.104 175.477 176.600 -0.032 0.000 0.945 244 E CA -0.881 55.476 56.400 -0.072 0.000 0.792 244 E CB 1.948 31.599 29.700 -0.082 0.000 1.125 244 E HN 0.236 nan 8.360 nan 0.000 0.397 245 L N 2.103 123.314 121.223 -0.021 0.000 2.409 245 L HA 0.400 4.740 4.340 -0.001 0.000 0.272 245 L C -1.141 175.726 176.870 -0.005 0.000 0.980 245 L CA -0.123 54.715 54.840 -0.004 0.000 0.826 245 L CB 2.258 44.326 42.059 0.014 0.000 1.268 245 L HN 0.375 nan 8.230 nan 0.000 0.407 246 T N 4.932 119.481 114.554 -0.009 0.000 2.786 246 T HA 0.691 5.041 4.350 -0.001 0.000 0.283 246 T C -0.604 174.089 174.700 -0.011 0.000 0.992 246 T CA -0.407 61.685 62.100 -0.013 0.000 0.954 246 T CB 1.196 70.054 68.868 -0.016 0.000 0.934 246 T HN 0.568 nan 8.240 nan 0.000 0.440 247 V N 0.960 120.865 119.914 -0.016 0.000 3.001 247 V HA 0.901 5.020 4.120 -0.001 0.000 0.314 247 V C -0.617 175.466 176.094 -0.019 0.000 1.099 247 V CA -0.999 61.292 62.300 -0.014 0.000 0.989 247 V CB 1.915 33.731 31.823 -0.012 0.000 1.040 247 V HN 0.541 nan 8.190 nan 0.000 0.434 248 V N 3.695 123.603 119.914 -0.010 0.000 2.435 248 V HA 0.588 4.707 4.120 -0.001 0.000 0.290 248 V C -0.064 176.031 176.094 0.001 0.000 1.030 248 V CA -0.355 61.940 62.300 -0.008 0.000 0.881 248 V CB 1.234 33.056 31.823 -0.002 0.000 0.983 248 V HN 0.808 nan 8.190 nan 0.000 0.445 249 L N 2.760 123.985 121.223 0.004 0.000 2.303 249 L HA 0.557 4.896 4.340 -0.001 0.000 0.266 249 L C 1.145 178.041 176.870 0.044 0.000 1.011 249 L CA -0.573 54.286 54.840 0.032 0.000 0.818 249 L CB 2.008 44.087 42.059 0.033 0.000 1.326 249 L HN 0.577 nan 8.230 nan 0.000 0.435 250 E N 0.222 120.460 120.200 0.064 0.000 2.051 250 E HA -0.013 4.336 4.350 -0.001 0.000 0.189 250 E C -0.011 176.628 176.600 0.064 0.000 0.979 250 E CA 0.657 57.089 56.400 0.053 0.000 0.803 250 E CB 0.211 29.938 29.700 0.045 0.000 0.761 250 E HN 0.383 nan 8.360 nan 0.000 0.451 251 K N 1.860 122.324 120.400 0.108 0.000 2.436 251 K HA 0.045 4.365 4.320 -0.001 0.000 0.275 251 K C 0.168 176.824 176.600 0.093 0.000 0.999 251 K CA 0.494 56.855 56.287 0.123 0.000 0.980 251 K CB 0.560 33.200 32.500 0.232 0.000 0.919 251 K HN 0.092 nan 8.250 nan 0.000 0.484 252 Q N 0.861 120.704 119.800 0.071 0.000 2.297 252 Q HA 0.124 4.463 4.340 -0.001 0.000 0.269 252 Q C -0.724 175.304 176.000 0.047 0.000 1.051 252 Q CA -0.813 55.017 55.803 0.045 0.000 0.869 252 Q CB 1.472 30.229 28.738 0.031 0.000 1.346 252 Q HN 0.598 nan 8.270 nan 0.000 0.457 253 D N 0.058 120.475 120.400 0.029 0.000 2.708 253 D HA -0.146 4.493 4.640 -0.001 0.000 0.236 253 D C -0.586 175.736 176.300 0.036 0.000 1.146 253 D CA 0.452 54.468 54.000 0.027 0.000 0.662 253 D CB -1.319 39.498 40.800 0.028 0.000 1.059 253 D HN 0.152 nan 8.370 nan 0.000 0.428 254 V N 0.668 120.597 119.914 0.024 0.000 2.715 254 V HA 0.256 4.375 4.120 -0.001 0.000 0.299 254 V C 1.365 177.453 176.094 -0.009 0.000 1.054 254 V CA 0.517 62.823 62.300 0.011 0.000 1.077 254 V CB 1.610 33.372 31.823 -0.102 0.000 0.972 254 V HN 0.391 nan 8.190 nan 0.000 0.484 255 T N 0.881 115.441 114.554 0.011 0.000 2.950 255 T HA 0.478 4.828 4.350 -0.001 0.000 0.288 255 T C 0.895 175.597 174.700 0.005 0.000 1.035 255 T CA -0.602 61.506 62.100 0.013 0.000 1.028 255 T CB 1.666 70.557 68.868 0.038 0.000 1.109 255 T HN 0.121 nan 8.240 nan 0.000 0.514 256 V N 1.418 121.343 119.914 0.018 0.000 2.332 256 V HA -0.146 3.974 4.120 -0.001 0.000 0.248 256 V C 2.694 178.834 176.094 0.076 0.000 1.055 256 V CA 2.200 64.525 62.300 0.041 0.000 1.038 256 V CB -1.039 30.811 31.823 0.045 0.000 0.651 256 V HN 0.921 nan 8.190 nan 0.000 0.450 257 E N -0.140 120.104 120.200 0.073 0.000 2.085 257 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 257 E C 2.275 178.935 176.600 0.101 0.000 0.994 257 E CA 1.432 57.884 56.400 0.087 0.000 0.801 257 E CB -0.325 29.415 29.700 0.067 0.000 0.743 257 E HN 0.652 nan 8.360 nan 0.000 0.453 258 Q N -0.163 119.704 119.800 0.112 0.000 2.084 258 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 258 Q C 2.250 178.409 176.000 0.265 0.000 0.978 258 Q CA 1.498 57.414 55.803 0.189 0.000 0.844 258 Q CB -0.081 28.813 28.738 0.260 0.000 0.898 258 Q HN 0.164 nan 8.270 nan 0.000 0.426 259 V N 1.588 121.585 119.914 0.139 0.000 2.295 259 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 259 V C 1.741 177.893 176.094 0.096 0.000 1.049 259 V CA 1.794 64.138 62.300 0.073 0.000 1.024 259 V CB -0.564 31.217 31.823 -0.070 0.000 0.648 259 V HN 0.396 nan 8.190 nan 0.000 0.447 260 N N 0.006 118.799 118.700 0.156 0.000 2.120 260 N HA -0.183 4.556 4.740 -0.001 0.000 0.188 260 N C 1.906 177.446 175.510 0.050 0.000 1.024 260 N CA 1.550 54.741 53.050 0.235 0.000 0.852 260 N CB -0.316 38.388 38.487 0.361 0.000 1.003 260 N HN 0.625 nan 8.380 nan 0.000 0.424 261 E N 0.597 120.813 120.200 0.026 0.000 2.077 261 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 261 E C 1.779 178.319 176.600 -0.099 0.000 0.989 261 E CA 1.045 57.406 56.400 -0.066 0.000 0.800 261 E CB -0.021 29.674 29.700 -0.010 0.000 0.746 261 E HN 0.331 nan 8.360 nan 0.000 0.452 262 A N 0.818 123.631 122.820 -0.012 0.000 1.933 262 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 262 A C 2.140 179.685 177.584 -0.066 0.000 1.175 262 A CA 1.575 53.604 52.037 -0.013 0.000 0.628 262 A CB -0.354 18.724 19.000 0.129 0.000 0.814 262 A HN 0.260 nan 8.150 nan 0.000 0.444 263 M N -0.536 118.971 119.600 -0.156 0.000 2.123 263 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 263 M C 2.139 178.272 176.300 -0.278 0.000 1.069 263 M CA 1.849 57.012 55.300 -0.229 0.000 1.133 263 M CB -1.178 30.933 32.600 -0.813 0.000 1.356 263 M HN 0.552 nan 8.290 nan 0.000 0.415 264 K N 0.767 120.842 120.400 -0.542 0.000 2.063 264 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 264 K C 1.561 177.941 176.600 -0.367 0.000 1.048 264 K CA 1.738 57.535 56.287 -0.816 0.000 0.928 264 K CB -0.163 31.607 32.500 -1.217 0.000 0.713 264 K HN 0.437 nan 8.250 nan 0.000 0.442 265 N N -0.360 118.198 118.700 -0.237 0.000 2.289 265 N HA -0.131 4.608 4.740 -0.001 0.000 0.184 265 N C 1.120 176.594 175.510 -0.059 0.000 1.016 265 N CA 0.693 53.667 53.050 -0.127 0.000 0.872 265 N CB -0.006 38.422 38.487 -0.099 0.000 0.973 265 N HN 0.230 nan 8.380 nan 0.000 0.433 266 A N 0.790 123.602 122.820 -0.014 0.000 2.345 266 A HA 0.119 4.438 4.320 -0.001 0.000 0.225 266 A C 0.721 178.416 177.584 0.186 0.000 1.243 266 A CA -0.407 51.690 52.037 0.100 0.000 0.875 266 A CB -0.047 19.054 19.000 0.168 0.000 0.929 266 A HN 0.245 nan 8.150 nan 0.000 0.502 267 S N 1.362 117.081 115.700 0.031 0.000 2.576 267 S HA 0.422 4.891 4.470 -0.001 0.000 0.276 267 S C -0.011 174.641 174.600 0.088 0.000 1.339 267 S CA 0.041 58.235 58.200 -0.009 0.000 1.039 267 S CB 0.440 63.555 63.200 -0.142 0.000 0.902 267 S HN 0.760 nan 8.310 nan 0.000 0.516 268 N N 0.260 119.051 118.700 0.152 0.000 3.449 268 N HA 0.146 4.886 4.740 -0.001 0.000 0.312 268 N C 0.380 176.066 175.510 0.293 0.000 1.582 268 N CA -0.642 52.523 53.050 0.192 0.000 0.850 268 N CB 0.301 38.896 38.487 0.180 0.000 1.822 268 N HN 0.621 nan 8.380 nan 0.000 0.577 269 E N 0.506 120.867 120.200 0.269 0.000 2.268 269 E HA -0.057 4.293 4.350 -0.001 0.000 0.195 269 E C 0.730 177.548 176.600 0.364 0.000 0.995 269 E CA 1.450 58.015 56.400 0.275 0.000 0.836 269 E CB -0.170 29.613 29.700 0.139 0.000 0.763 269 E HN 0.478 nan 8.360 nan 0.000 0.491 270 S N -0.363 115.558 115.700 0.369 0.000 2.470 270 S HA 0.116 4.585 4.470 -0.001 0.000 0.222 270 S C -0.021 174.856 174.600 0.461 0.000 1.024 270 S CA -0.157 58.268 58.200 0.376 0.000 0.931 270 S CB 0.031 63.428 63.200 0.327 0.000 0.791 270 S HN 0.299 nan 8.310 nan 0.000 0.513 271 F N 2.544 122.613 119.950 0.198 0.000 2.513 271 F HA 0.668 5.193 4.527 -0.003 0.000 0.358 271 F C 0.252 175.986 175.800 -0.110 0.000 1.118 271 F CA -1.589 56.453 58.000 0.071 0.000 1.037 271 F CB 0.337 39.376 39.000 0.065 0.000 1.276 271 F HN 0.015 nan 8.300 nan 0.000 0.446 272 G N 3.769 112.156 108.800 -0.688 0.000 2.477 272 G HA2 0.357 4.316 3.960 -0.001 0.000 0.304 272 G HA3 0.357 4.316 3.960 -0.001 0.000 0.304 272 G C -2.276 172.232 174.900 -0.655 0.000 1.175 272 G CA -0.399 43.971 45.100 -1.218 0.000 0.907 272 G HN 0.616 nan 8.290 nan 0.000 0.509 273 Y N -0.424 119.568 120.300 -0.514 0.000 2.421 273 Y HA 0.618 5.168 4.550 0.001 0.000 0.339 273 Y C -0.320 175.518 175.900 -0.102 0.000 0.996 273 Y CA -0.712 57.243 58.100 -0.242 0.000 1.046 273 Y CB 2.539 40.874 38.460 -0.210 0.000 1.226 273 Y HN 0.726 nan 8.280 nan 0.000 0.445 274 T N 4.267 118.485 114.554 -0.561 0.000 2.916 274 T HA 0.359 4.708 4.350 -0.001 0.000 0.305 274 T C -0.492 173.918 174.700 -0.484 0.000 1.119 274 T CA -0.470 61.403 62.100 -0.378 0.000 1.008 274 T CB 1.484 70.256 68.868 -0.161 0.000 1.129 274 T HN 0.855 nan 8.240 nan 0.000 0.480 275 E N 1.523 121.571 120.200 -0.254 0.000 2.603 275 E HA 0.170 4.520 4.350 -0.001 0.000 0.211 275 E C -0.819 175.737 176.600 -0.073 0.000 0.995 275 E CA -0.335 55.977 56.400 -0.148 0.000 0.990 275 E CB 0.578 30.251 29.700 -0.044 0.000 1.036 275 E HN 0.508 nan 8.360 nan 0.000 0.475 276 D N 1.739 122.094 120.400 -0.075 0.000 2.255 276 D HA 0.063 4.703 4.640 -0.001 0.000 0.249 276 D C -0.091 176.180 176.300 -0.047 0.000 1.078 276 D CA 0.012 53.980 54.000 -0.053 0.000 0.896 276 D CB 0.926 41.691 40.800 -0.057 0.000 1.194 276 D HN -0.034 nan 8.370 nan 0.000 0.429 277 E N 1.762 121.942 120.200 -0.033 0.000 1.972 277 E HA 0.135 4.484 4.350 -0.001 0.000 0.292 277 E C 0.288 176.861 176.600 -0.045 0.000 1.193 277 E CA -0.171 56.220 56.400 -0.014 0.000 1.228 277 E CB -0.278 29.418 29.700 -0.005 0.000 1.167 277 E HN 0.437 nan 8.360 nan 0.000 0.479 278 I N -1.446 119.067 120.570 -0.094 0.000 3.156 278 I HA 0.439 4.609 4.170 -0.001 0.000 0.306 278 I C 0.375 176.306 176.117 -0.311 0.000 1.048 278 I CA -0.990 60.165 61.300 -0.242 0.000 1.207 278 I CB 0.784 38.545 38.000 -0.397 0.000 1.456 278 I HN -0.059 nan 8.210 nan 0.000 0.616 279 V N -0.358 119.282 119.914 -0.457 0.000 3.158 279 V HA 0.456 4.575 4.120 -0.001 0.000 0.311 279 V C 1.095 176.752 176.094 -0.729 0.000 1.181 279 V CA 0.011 62.042 62.300 -0.447 0.000 1.054 279 V CB 0.986 32.722 31.823 -0.145 0.000 1.085 279 V HN 1.011 nan 8.190 nan 0.000 0.446 280 S N 0.631 116.065 115.700 -0.443 0.000 2.383 280 S HA -0.207 4.263 4.470 -0.001 0.000 0.229 280 S C 1.897 176.348 174.600 -0.248 0.000 1.030 280 S CA 1.973 59.996 58.200 -0.294 0.000 1.002 280 S CB -1.139 62.096 63.200 0.058 0.000 0.829 280 S HN 1.808 nan 8.310 nan 0.000 0.467 281 S N 1.902 117.488 115.700 -0.190 0.000 2.442 281 S HA -0.110 4.359 4.470 -0.001 0.000 0.236 281 S C 1.254 175.755 174.600 -0.165 0.000 1.007 281 S CA 1.042 59.157 58.200 -0.142 0.000 0.965 281 S CB -0.615 62.525 63.200 -0.100 0.000 0.773 281 S HN 0.505 nan 8.310 nan 0.000 0.504 282 D N 1.665 121.919 120.400 -0.243 0.000 2.312 282 D HA -0.014 4.625 4.640 -0.001 0.000 0.211 282 D C 1.889 178.067 176.300 -0.203 0.000 0.964 282 D CA 1.193 55.055 54.000 -0.229 0.000 0.877 282 D CB 0.029 40.654 40.800 -0.292 0.000 0.924 282 D HN 0.612 nan 8.370 nan 0.000 0.515 283 V N -1.974 117.807 119.914 -0.221 0.000 3.621 283 V HA 0.150 4.269 4.120 -0.001 0.000 0.285 283 V C 0.733 176.793 176.094 -0.056 0.000 1.346 283 V CA -0.319 61.914 62.300 -0.113 0.000 1.104 283 V CB -0.116 31.663 31.823 -0.073 0.000 0.913 283 V HN -0.234 nan 8.190 nan 0.000 0.432 284 V N 3.147 123.014 119.914 -0.078 0.000 2.458 284 V HA 0.510 4.629 4.120 -0.001 0.000 0.287 284 V C 1.723 177.795 176.094 -0.037 0.000 1.009 284 V CA 1.369 63.636 62.300 -0.056 0.000 1.091 284 V CB -0.462 31.322 31.823 -0.064 0.000 0.960 284 V HN 0.956 nan 8.190 nan 0.000 0.476 285 G N 4.077 112.866 108.800 -0.018 0.000 2.176 285 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.253 285 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.253 285 G C 0.189 175.079 174.900 -0.017 0.000 0.979 285 G CA 0.266 45.358 45.100 -0.014 0.000 0.641 285 G HN 0.940 nan 8.290 nan 0.000 0.530 286 M N 0.380 119.977 119.600 -0.005 0.000 2.226 286 M HA 0.617 5.097 4.480 -0.001 0.000 0.324 286 M C 1.366 177.662 176.300 -0.007 0.000 1.112 286 M CA 1.048 56.340 55.300 -0.013 0.000 1.176 286 M CB 0.911 33.538 32.600 0.044 0.000 1.430 286 M HN 0.444 nan 8.290 nan 0.000 0.462 287 T N -1.845 112.652 114.554 -0.094 0.000 3.044 287 T HA 0.276 4.625 4.350 -0.001 0.000 0.260 287 T C 0.008 174.690 174.700 -0.030 0.000 1.019 287 T CA -0.356 61.697 62.100 -0.078 0.000 0.921 287 T CB -0.540 68.251 68.868 -0.129 0.000 1.053 287 T HN 0.665 nan 8.240 nan 0.000 0.533 288 Y N 1.487 121.840 120.300 0.089 0.000 2.511 288 Y HA 0.403 4.952 4.550 -0.001 0.000 0.332 288 Y C 2.005 178.006 175.900 0.167 0.000 1.177 288 Y CA -0.357 57.824 58.100 0.134 0.000 1.422 288 Y CB 0.698 39.249 38.460 0.152 0.000 1.271 288 Y HN 0.196 nan 8.280 nan 0.000 0.550 289 G N 1.259 110.269 108.800 0.350 0.000 2.422 289 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.218 289 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.218 289 G C 0.241 175.325 174.900 0.307 0.000 1.140 289 G CA 0.782 46.050 45.100 0.279 0.000 0.775 289 G HN 0.464 nan 8.290 nan 0.000 0.545 290 S N -1.222 114.705 115.700 0.378 0.000 2.546 290 S HA 0.524 4.993 4.470 -0.001 0.000 0.272 290 S C -1.922 172.914 174.600 0.393 0.000 1.140 290 S CA -0.697 57.743 58.200 0.400 0.000 0.920 290 S CB 1.562 65.001 63.200 0.399 0.000 1.083 290 S HN 0.261 nan 8.310 nan 0.000 0.476 291 L N 5.614 127.036 121.223 0.332 0.000 2.366 291 L HA 0.616 4.955 4.340 -0.001 0.000 0.266 291 L C -0.938 176.049 176.870 0.194 0.000 1.010 291 L CA -0.488 54.441 54.840 0.148 0.000 0.879 291 L CB 0.479 42.655 42.059 0.194 0.000 1.228 291 L HN 0.714 nan 8.230 nan 0.000 0.439 292 F N 3.963 123.875 119.950 -0.063 0.000 2.578 292 F HA 0.195 4.724 4.527 0.003 0.000 0.376 292 F C 0.495 176.241 175.800 -0.090 0.000 1.085 292 F CA 0.354 58.348 58.000 -0.010 0.000 1.260 292 F CB 0.431 39.404 39.000 -0.044 0.000 1.095 292 F HN 0.555 nan 8.300 nan 0.000 0.573 293 D N 5.487 125.460 120.400 -0.712 0.000 2.473 293 D HA 0.309 4.948 4.640 -0.001 0.000 0.226 293 D C 0.673 176.581 176.300 -0.653 0.000 1.089 293 D CA 0.009 53.733 54.000 -0.459 0.000 0.883 293 D CB 1.350 42.067 40.800 -0.138 0.000 1.029 293 D HN 0.681 nan 8.370 nan 0.000 0.517 294 A N 2.664 125.232 122.820 -0.420 0.000 2.070 294 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 294 A C 2.004 179.540 177.584 -0.080 0.000 1.159 294 A CA 1.906 53.879 52.037 -0.106 0.000 0.656 294 A CB -0.635 18.365 19.000 0.000 0.000 0.800 294 A HN 0.611 nan 8.150 nan 0.000 0.453 295 T N -2.790 111.697 114.554 -0.112 0.000 3.035 295 T HA -0.091 4.259 4.350 -0.001 0.000 0.268 295 T C 1.463 176.126 174.700 -0.062 0.000 1.109 295 T CA 1.429 63.497 62.100 -0.054 0.000 1.119 295 T CB -0.256 68.594 68.868 -0.029 0.000 0.900 295 T HN 0.636 nan 8.240 nan 0.000 0.503 296 Q N 0.670 120.395 119.800 -0.125 0.000 2.282 296 Q HA 0.157 4.496 4.340 -0.001 0.000 0.206 296 Q C 0.019 175.955 176.000 -0.106 0.000 0.878 296 Q CA -0.054 55.672 55.803 -0.128 0.000 0.944 296 Q CB 0.495 29.116 28.738 -0.195 0.000 1.100 296 Q HN 0.417 nan 8.270 nan 0.000 0.509 297 T N 2.237 116.747 114.554 -0.073 0.000 2.888 297 T HA 0.212 4.561 4.350 -0.001 0.000 0.301 297 T C -0.040 174.663 174.700 0.006 0.000 1.001 297 T CA 0.440 62.545 62.100 0.009 0.000 1.147 297 T CB 0.439 69.383 68.868 0.128 0.000 0.931 297 T HN 0.117 nan 8.240 nan 0.000 0.541 298 R N 1.567 122.067 120.500 -0.001 0.000 2.673 298 R HA 0.649 4.989 4.340 -0.001 0.000 0.281 298 R C -1.589 174.702 176.300 -0.015 0.000 0.991 298 R CA -0.852 55.243 56.100 -0.009 0.000 0.896 298 R CB 2.253 32.542 30.300 -0.018 0.000 1.201 298 R HN 0.365 nan 8.270 nan 0.000 0.457 299 V N 3.352 123.257 119.914 -0.015 0.000 2.443 299 V HA 0.344 4.463 4.120 -0.001 0.000 0.293 299 V C -0.657 175.426 176.094 -0.017 0.000 1.021 299 V CA -0.775 61.510 62.300 -0.025 0.000 0.848 299 V CB 1.647 33.452 31.823 -0.031 0.000 0.998 299 V HN 0.676 nan 8.190 nan 0.000 0.424 300 M N 5.120 124.708 119.600 -0.019 0.000 2.113 300 M HA 0.587 5.066 4.480 -0.001 0.000 0.352 300 M C -0.378 175.914 176.300 -0.012 0.000 1.170 300 M CA 0.280 55.572 55.300 -0.014 0.000 1.053 300 M CB 1.106 33.698 32.600 -0.013 0.000 1.601 300 M HN 0.504 nan 8.290 nan 0.000 0.459 301 S N 4.275 119.970 115.700 -0.008 0.000 2.552 301 S HA 0.784 5.254 4.470 -0.001 0.000 0.314 301 S C -1.210 173.389 174.600 -0.003 0.000 1.099 301 S CA -0.780 57.417 58.200 -0.006 0.000 1.070 301 S CB 1.352 64.550 63.200 -0.003 0.000 0.998 301 S HN 0.581 nan 8.310 nan 0.000 0.474 302 V N 3.145 123.058 119.914 -0.003 0.000 2.409 302 V HA 0.732 4.851 4.120 -0.001 0.000 0.290 302 V C 0.912 177.006 176.094 -0.000 0.000 1.017 302 V CA 0.159 62.458 62.300 -0.001 0.000 0.841 302 V CB 0.566 32.388 31.823 -0.002 0.000 1.003 302 V HN 1.191 nan 8.190 nan 0.000 0.426 303 G N 4.843 113.643 108.800 0.001 0.000 2.611 303 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.301 303 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.301 303 G C 0.311 175.212 174.900 0.003 0.000 1.233 303 G CA 0.630 45.731 45.100 0.002 0.000 0.993 303 G HN 0.641 nan 8.290 nan 0.000 0.553 304 D N 2.081 122.483 120.400 0.004 0.000 2.336 304 D HA 0.164 4.803 4.640 -0.001 0.000 0.228 304 D C 1.059 177.362 176.300 0.004 0.000 1.120 304 D CA 0.387 54.390 54.000 0.005 0.000 0.839 304 D CB 0.078 40.882 40.800 0.006 0.000 0.932 304 D HN 0.338 nan 8.370 nan 0.000 0.509 305 R N 0.806 121.307 120.500 0.001 0.000 2.387 305 R HA 0.437 4.776 4.340 -0.001 0.000 0.314 305 R C -0.043 176.255 176.300 -0.004 0.000 0.958 305 R CA -0.457 55.643 56.100 -0.001 0.000 0.846 305 R CB 1.957 32.257 30.300 -0.001 0.000 1.147 305 R HN -0.035 nan 8.270 nan 0.000 0.447 306 Q N 2.713 122.509 119.800 -0.007 0.000 2.375 306 Q HA 0.498 4.838 4.340 -0.001 0.000 0.271 306 Q C -0.981 175.007 176.000 -0.019 0.000 1.074 306 Q CA -0.822 54.972 55.803 -0.014 0.000 0.808 306 Q CB 2.905 31.631 28.738 -0.020 0.000 1.327 306 Q HN 0.353 nan 8.270 nan 0.000 0.441 307 L N 1.842 123.052 121.223 -0.022 0.000 2.341 307 L HA 0.636 4.975 4.340 -0.001 0.000 0.278 307 L C -0.855 175.993 176.870 -0.036 0.000 1.005 307 L CA -1.036 53.789 54.840 -0.026 0.000 0.818 307 L CB 1.915 43.963 42.059 -0.019 0.000 1.259 307 L HN 0.300 nan 8.230 nan 0.000 0.418 308 V N 3.410 123.296 119.914 -0.047 0.000 2.448 308 V HA 0.429 4.549 4.120 -0.001 0.000 0.295 308 V C -0.186 175.887 176.094 -0.036 0.000 1.025 308 V CA -0.728 61.536 62.300 -0.059 0.000 0.859 308 V CB 1.907 33.660 31.823 -0.117 0.000 0.988 308 V HN 0.603 nan 8.190 nan 0.000 0.431 309 K N 4.110 124.496 120.400 -0.023 0.000 2.270 309 K HA 0.825 5.145 4.320 -0.001 0.000 0.255 309 K C -1.207 175.395 176.600 0.004 0.000 0.936 309 K CA -0.409 55.869 56.287 -0.015 0.000 0.809 309 K CB 2.185 34.669 32.500 -0.027 0.000 1.131 309 K HN 0.625 nan 8.250 nan 0.000 0.427 310 V N -0.880 119.044 119.914 0.017 0.000 3.130 310 V HA 0.966 5.085 4.120 -0.001 0.000 0.310 310 V C -1.260 174.788 176.094 -0.076 0.000 1.158 310 V CA -1.037 61.284 62.300 0.034 0.000 1.029 310 V CB 1.607 33.612 31.823 0.303 0.000 1.057 310 V HN 0.864 nan 8.190 nan 0.000 0.436 311 A N 1.063 123.734 122.820 -0.249 0.000 2.486 311 A HA 1.048 5.368 4.320 -0.001 0.000 0.300 311 A C -0.437 176.910 177.584 -0.394 0.000 1.048 311 A CA -0.208 51.646 52.037 -0.304 0.000 0.696 311 A CB 1.704 20.476 19.000 -0.381 0.000 1.278 311 A HN 2.535 nan 8.150 nan 0.000 0.405 312 A N 0.950 123.632 122.820 -0.230 0.000 2.398 312 A HA 0.706 5.025 4.320 -0.001 0.000 0.301 312 A C -1.272 176.301 177.584 -0.018 0.000 1.041 312 A CA -0.468 51.532 52.037 -0.063 0.000 0.711 312 A CB 0.563 19.696 19.000 0.222 0.000 1.240 312 A HN 0.857 nan 8.150 nan 0.000 0.420 313 W N 0.992 122.372 121.300 0.133 0.000 2.215 313 W HA 0.582 5.240 4.660 -0.003 0.000 0.342 313 W C -0.214 176.513 176.519 0.347 0.000 1.237 313 W CA 0.588 58.037 57.345 0.174 0.000 1.283 313 W CB 0.780 30.274 29.460 0.057 0.000 1.131 313 W HN 0.689 nan 8.180 nan 0.000 0.606 314 Y N -0.760 119.725 120.300 0.309 0.000 2.480 314 Y HA 0.279 4.827 4.550 -0.002 0.000 0.329 314 Y C -1.176 174.809 175.900 0.141 0.000 1.127 314 Y CA -2.455 55.773 58.100 0.213 0.000 1.037 314 Y CB 0.469 39.035 38.460 0.176 0.000 1.320 314 Y HN 0.317 nan 8.280 nan 0.000 0.446 315 D N 2.803 123.293 120.400 0.149 0.000 2.374 315 D HA 0.081 4.720 4.640 -0.001 0.000 0.240 315 D C 0.698 177.045 176.300 0.078 0.000 1.229 315 D CA 0.222 54.233 54.000 0.020 0.000 0.895 315 D CB 0.261 41.087 40.800 0.043 0.000 1.046 315 D HN 0.830 nan 8.370 nan 0.000 0.498 316 N N 2.867 121.516 118.700 -0.086 0.000 2.258 316 N HA -0.238 4.501 4.740 -0.001 0.000 0.187 316 N C 0.994 176.602 175.510 0.164 0.000 1.012 316 N CA 1.194 54.300 53.050 0.094 0.000 0.870 316 N CB 0.075 38.510 38.487 -0.088 0.000 0.977 316 N HN 0.497 nan 8.380 nan 0.000 0.434 317 E N -0.190 120.064 120.200 0.090 0.000 2.021 317 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 317 E C 1.754 178.444 176.600 0.151 0.000 0.971 317 E CA 1.034 57.502 56.400 0.113 0.000 0.825 317 E CB -0.144 29.582 29.700 0.044 0.000 0.788 317 E HN 0.224 nan 8.360 nan 0.000 0.460 318 M N 0.860 120.520 119.600 0.100 0.000 2.200 318 M HA -0.045 4.434 4.480 -0.001 0.000 0.265 318 M C 2.121 178.485 176.300 0.107 0.000 1.066 318 M CA 1.344 56.694 55.300 0.084 0.000 1.127 318 M CB 0.002 32.627 32.600 0.043 0.000 1.379 318 M HN -0.081 nan 8.290 nan 0.000 0.420 319 S N -0.693 115.104 115.700 0.161 0.000 2.359 319 S HA -0.196 4.273 4.470 -0.001 0.000 0.224 319 S C 1.803 176.527 174.600 0.207 0.000 1.035 319 S CA 1.620 59.943 58.200 0.205 0.000 1.018 319 S CB -0.727 62.657 63.200 0.307 0.000 0.876 319 S HN 0.659 nan 8.310 nan 0.000 0.448 320 Y N 2.435 122.825 120.300 0.150 0.000 2.181 320 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 320 Y C 2.581 178.531 175.900 0.084 0.000 1.146 320 Y CA 1.798 59.975 58.100 0.127 0.000 1.164 320 Y CB -0.933 37.615 38.460 0.147 0.000 0.982 320 Y HN 0.177 nan 8.280 nan 0.000 0.515 321 T N 0.653 115.248 114.554 0.068 0.000 2.708 321 T HA -0.215 4.134 4.350 -0.001 0.000 0.266 321 T C 2.137 176.774 174.700 -0.104 0.000 1.037 321 T CA 1.548 63.635 62.100 -0.022 0.000 1.146 321 T CB -0.841 68.067 68.868 0.068 0.000 0.865 321 T HN 0.490 nan 8.240 nan 0.000 0.435 322 A N 1.532 124.313 122.820 -0.064 0.000 1.908 322 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 322 A C 2.392 179.874 177.584 -0.170 0.000 1.181 322 A CA 1.349 53.327 52.037 -0.098 0.000 0.627 322 A CB -0.572 18.395 19.000 -0.055 0.000 0.818 322 A HN 0.365 nan 8.150 nan 0.000 0.445 323 Q N -1.050 118.654 119.800 -0.159 0.000 2.084 323 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 323 Q C 2.149 177.990 176.000 -0.264 0.000 0.978 323 Q CA 1.452 57.148 55.803 -0.178 0.000 0.844 323 Q CB -0.590 28.089 28.738 -0.098 0.000 0.898 323 Q HN 0.598 nan 8.270 nan 0.000 0.426 324 L N 0.231 121.223 121.223 -0.384 0.000 2.046 324 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 324 L C 2.200 178.953 176.870 -0.194 0.000 1.077 324 L CA 1.301 55.947 54.840 -0.323 0.000 0.747 324 L CB -0.401 41.426 42.059 -0.387 0.000 0.896 324 L HN -0.051 nan 8.230 nan 0.000 0.432 325 V N -0.692 119.105 119.914 -0.195 0.000 2.548 325 V HA -0.194 3.925 4.120 -0.001 0.000 0.249 325 V C 2.634 178.582 176.094 -0.243 0.000 1.055 325 V CA 1.575 63.774 62.300 -0.168 0.000 1.065 325 V CB -0.631 31.111 31.823 -0.135 0.000 0.681 325 V HN 0.411 nan 8.190 nan 0.000 0.462 326 R N -0.061 120.195 120.500 -0.406 0.000 2.073 326 R HA -0.145 4.195 4.340 -0.001 0.000 0.234 326 R C 2.459 178.404 176.300 -0.591 0.000 1.134 326 R CA 2.058 57.683 56.100 -0.790 0.000 0.952 326 R CB -0.734 28.658 30.300 -1.512 0.000 0.850 326 R HN 0.462 nan 8.270 nan 0.000 0.433 327 T N 1.603 116.003 114.554 -0.257 0.000 2.746 327 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 327 T C 1.684 176.439 174.700 0.092 0.000 1.039 327 T CA 1.135 63.301 62.100 0.109 0.000 1.142 327 T CB -0.234 68.712 68.868 0.130 0.000 0.866 327 T HN 0.087 nan 8.240 nan 0.000 0.444 328 L N 1.655 122.872 121.223 -0.011 0.000 2.012 328 L HA -0.036 4.304 4.340 -0.001 0.000 0.210 328 L C 2.590 179.460 176.870 0.000 0.000 1.073 328 L CA 2.151 56.985 54.840 -0.010 0.000 0.748 328 L CB -1.096 40.934 42.059 -0.049 0.000 0.891 328 L HN 0.221 nan 8.230 nan 0.000 0.431 329 A N -1.660 121.144 122.820 -0.026 0.000 1.902 329 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 329 A C 2.309 179.931 177.584 0.064 0.000 1.181 329 A CA 1.824 53.854 52.037 -0.012 0.000 0.623 329 A CB -1.203 17.764 19.000 -0.055 0.000 0.818 329 A HN 0.649 nan 8.150 nan 0.000 0.443 330 Y N -0.335 119.974 120.300 0.016 0.000 2.200 330 Y HA -0.102 4.447 4.550 -0.000 0.000 0.290 330 Y C 2.024 177.975 175.900 0.084 0.000 1.137 330 Y CA 1.618 59.782 58.100 0.106 0.000 1.163 330 Y CB -0.227 38.392 38.460 0.265 0.000 0.988 330 Y HN 0.255 nan 8.280 nan 0.000 0.518 331 L N 0.378 121.688 121.223 0.146 0.000 2.083 331 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 331 L C 2.358 179.210 176.870 -0.031 0.000 1.083 331 L CA 2.120 56.991 54.840 0.051 0.000 0.752 331 L CB -1.203 40.906 42.059 0.083 0.000 0.899 331 L HN 0.236 nan 8.230 nan 0.000 0.433 332 A N -1.000 121.803 122.820 -0.028 0.000 1.898 332 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 332 A C 2.192 179.733 177.584 -0.070 0.000 1.181 332 A CA 1.596 53.605 52.037 -0.047 0.000 0.620 332 A CB -0.569 18.406 19.000 -0.042 0.000 0.819 332 A HN 0.570 nan 8.150 nan 0.000 0.442 333 E N -0.240 119.904 120.200 -0.092 0.000 2.051 333 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 333 E C 1.971 178.481 176.600 -0.151 0.000 0.991 333 E CA 1.107 57.439 56.400 -0.114 0.000 0.799 333 E CB -0.276 29.353 29.700 -0.119 0.000 0.748 333 E HN 0.598 nan 8.360 nan 0.000 0.449 334 L N 1.254 122.336 121.223 -0.234 0.000 2.042 334 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 334 L C 1.744 178.548 176.870 -0.110 0.000 1.076 334 L CA 0.680 55.393 54.840 -0.212 0.000 0.749 334 L CB -0.376 41.526 42.059 -0.261 0.000 0.893 334 L HN 0.116 nan 8.230 nan 0.000 0.432 335 S N 0.000 115.650 115.700 -0.084 0.000 2.498 335 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 335 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 335 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517