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 1vf7_1_B DATA FIRST_RESID 26 DATA SEQUENCE TLNTELPGRT NAFRIAEVRP QVNGIILKRL FKEGSDVKAG QQLYQIDPAT DATA SEQUENCE YEADYQSAQA NLASTQEQAQ RYKLLVADQA VSKQQYADAN AAYLQSKAAV DATA SEQUENCE EQARINLRYT KVLSPISGRI GRSAVTEGAL VTNGQANAMA TVQQLDPIYV DATA SEQUENCE DVTQPSTALL RLRRELASGQ LERAGDNAAK VSLKLEDGSQ YPLEGRLEFS DATA SEQUENCE EVSVDEGTGS VTIRAVFPNP NNELLPGMFV HAQLQ 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.711 174.700 0.018 0.000 1.109 26 T CA 0.000 62.109 62.100 0.016 0.000 1.349 26 T CB 0.000 68.877 68.868 0.015 0.000 0.612 27 L N 0.890 122.126 121.223 0.022 0.000 2.955 27 L HA 0.560 4.903 4.340 0.005 0.000 0.238 27 L C 0.525 177.415 176.870 0.033 0.000 1.359 27 L CA -0.708 54.148 54.840 0.026 0.000 1.214 27 L CB -0.978 41.097 42.059 0.026 0.000 1.600 27 L HN 0.513 nan 8.230 nan 0.000 0.442 28 N N 1.311 120.030 118.700 0.031 0.000 2.807 28 N HA 0.106 4.849 4.740 0.005 0.000 0.259 28 N C -0.340 175.193 175.510 0.039 0.000 1.149 28 N CA -0.040 53.031 53.050 0.036 0.000 1.042 28 N CB 0.292 38.796 38.487 0.029 0.000 1.367 28 N HN 0.323 nan 8.380 nan 0.000 0.516 29 T N 1.755 116.340 114.554 0.052 0.000 2.897 29 T HA 0.201 4.555 4.350 0.005 0.000 0.294 29 T C -0.074 174.670 174.700 0.074 0.000 1.004 29 T CA -0.265 61.870 62.100 0.060 0.000 1.106 29 T CB 0.868 69.778 68.868 0.069 0.000 0.949 29 T HN 0.347 nan 8.240 nan 0.000 0.520 30 E N 2.476 122.722 120.200 0.076 0.000 2.207 30 E HA 0.297 4.650 4.350 0.005 0.000 0.250 30 E C -0.859 175.850 176.600 0.181 0.000 0.890 30 E CA -0.401 56.065 56.400 0.109 0.000 0.749 30 E CB 1.033 30.750 29.700 0.027 0.000 1.193 30 E HN 0.464 nan 8.360 nan 0.000 0.423 31 L N 5.088 126.423 121.223 0.187 0.000 2.260 31 L HA 0.384 4.727 4.340 0.005 0.000 0.289 31 L C -2.081 174.871 176.870 0.136 0.000 1.057 31 L CA -2.125 52.809 54.840 0.158 0.000 0.811 31 L CB 0.251 42.379 42.059 0.115 0.000 1.184 31 L HN 0.218 nan 8.230 nan 0.000 0.429 32 P HA 0.283 nan 4.420 nan 0.000 0.271 32 P C -0.211 177.046 177.300 -0.072 0.000 1.216 32 P CA -0.023 62.998 63.100 -0.132 0.000 0.776 32 P CB 1.525 33.195 31.700 -0.049 0.000 0.881 33 G N 1.290 110.021 108.800 -0.115 0.000 2.682 33 G HA2 0.632 4.596 3.960 0.005 0.000 0.290 33 G HA3 0.632 4.596 3.960 0.005 0.000 0.290 33 G C -1.701 173.150 174.900 -0.081 0.000 1.425 33 G CA -0.776 44.291 45.100 -0.055 0.000 0.807 33 G HN 0.438 nan 8.290 nan 0.000 0.482 34 R N -0.011 120.435 120.500 -0.091 0.000 2.575 34 R HA 0.631 4.974 4.340 0.005 0.000 0.293 34 R C 0.398 176.631 176.300 -0.111 0.000 0.983 34 R CA -0.374 55.621 56.100 -0.175 0.000 0.887 34 R CB 1.459 31.628 30.300 -0.218 0.000 1.184 34 R HN 0.829 nan 8.270 nan 0.000 0.445 35 T N 1.577 116.055 114.554 -0.127 0.000 2.926 35 T HA 0.329 4.682 4.350 0.005 0.000 0.307 35 T C -0.020 174.660 174.700 -0.033 0.000 1.059 35 T CA -0.644 61.422 62.100 -0.057 0.000 1.122 35 T CB 0.377 69.192 68.868 -0.088 0.000 0.972 35 T HN 0.701 nan 8.240 nan 0.000 0.545 36 N N -0.156 118.575 118.700 0.053 0.000 2.494 36 N HA 0.469 5.212 4.740 0.005 0.000 0.270 36 N C -1.036 174.556 175.510 0.136 0.000 1.285 36 N CA -1.126 51.965 53.050 0.069 0.000 0.812 36 N CB 1.865 40.387 38.487 0.058 0.000 1.557 36 N HN 0.870 nan 8.380 nan 0.000 0.487 37 A N 0.260 123.142 122.820 0.102 0.000 2.425 37 A HA 0.225 4.549 4.320 0.005 0.000 0.242 37 A C 0.466 178.154 177.584 0.172 0.000 1.077 37 A CA -0.425 51.675 52.037 0.104 0.000 0.781 37 A CB -0.314 18.722 19.000 0.060 0.000 1.020 37 A HN 0.683 nan 8.150 nan 0.000 0.494 38 F N 0.572 120.451 119.950 -0.118 0.000 2.325 38 F HA 0.126 4.655 4.527 0.003 0.000 0.299 38 F C 1.179 176.953 175.800 -0.043 0.000 1.090 38 F CA 1.522 59.351 58.000 -0.286 0.000 1.392 38 F CB 0.073 38.843 39.000 -0.382 0.000 1.053 38 F HN 0.609 nan 8.300 nan 0.000 0.521 39 R N 0.281 120.808 120.500 0.045 0.000 2.808 39 R HA 0.380 4.724 4.340 0.005 0.000 0.254 39 R C -1.932 174.380 176.300 0.019 0.000 1.145 39 R CA -0.395 55.702 56.100 -0.005 0.000 1.066 39 R CB 1.008 31.316 30.300 0.014 0.000 1.268 39 R HN -0.001 nan 8.270 nan 0.000 0.447 40 I N 2.631 123.201 120.570 0.000 0.000 2.509 40 I HA 0.739 4.912 4.170 0.005 0.000 0.293 40 I C -0.474 175.636 176.117 -0.012 0.000 1.020 40 I CA -0.876 60.422 61.300 -0.003 0.000 1.088 40 I CB 2.159 40.158 38.000 -0.002 0.000 1.267 40 I HN 0.699 nan 8.210 nan 0.000 0.430 41 A N 4.775 127.586 122.820 -0.016 0.000 2.515 41 A HA 0.689 5.012 4.320 0.005 0.000 0.298 41 A C -1.157 176.414 177.584 -0.023 0.000 1.059 41 A CA -0.588 51.437 52.037 -0.020 0.000 0.698 41 A CB 1.744 20.732 19.000 -0.020 0.000 1.289 41 A HN 0.728 nan 8.150 nan 0.000 0.404 42 E N 0.279 120.467 120.200 -0.021 0.000 2.214 42 E HA 0.552 4.906 4.350 0.005 0.000 0.274 42 E C -1.164 175.426 176.600 -0.016 0.000 0.977 42 E CA -0.700 55.689 56.400 -0.018 0.000 0.827 42 E CB 2.154 31.842 29.700 -0.020 0.000 1.130 42 E HN 0.385 nan 8.360 nan 0.000 0.394 43 V N 3.864 123.776 119.914 -0.002 0.000 2.370 43 V HA 0.440 4.564 4.120 0.005 0.000 0.283 43 V C -0.186 175.903 176.094 -0.009 0.000 1.023 43 V CA -0.493 61.817 62.300 0.017 0.000 0.857 43 V CB 1.034 32.907 31.823 0.083 0.000 0.985 43 V HN 0.595 nan 8.190 nan 0.000 0.443 44 R N 5.280 125.754 120.500 -0.042 0.000 2.744 44 R HA 0.580 4.924 4.340 0.005 0.000 0.279 44 R C -2.833 173.395 176.300 -0.120 0.000 0.977 44 R CA -1.686 54.363 56.100 -0.086 0.000 0.906 44 R CB 2.801 33.049 30.300 -0.087 0.000 1.197 44 R HN 0.463 nan 8.270 nan 0.000 0.463 45 P HA 0.154 nan 4.420 nan 0.000 0.282 45 P C -0.879 176.293 177.300 -0.213 0.000 1.249 45 P CA -0.372 62.632 63.100 -0.159 0.000 0.806 45 P CB 1.267 32.881 31.700 -0.143 0.000 0.984 46 Q N 0.433 120.043 119.800 -0.316 0.000 2.159 46 Q HA 0.269 4.612 4.340 0.005 0.000 0.217 46 Q C 0.008 175.826 176.000 -0.304 0.000 0.818 46 Q CA -0.204 55.318 55.803 -0.468 0.000 1.008 46 Q CB 0.809 28.877 28.738 -1.115 0.000 1.148 46 Q HN 0.401 nan 8.270 nan 0.000 0.491 47 V N -2.976 116.844 119.914 -0.157 0.000 3.087 47 V HA 0.521 4.644 4.120 0.005 0.000 0.306 47 V C -0.939 175.156 176.094 0.001 0.000 1.187 47 V CA -1.464 60.792 62.300 -0.073 0.000 0.999 47 V CB 1.883 33.568 31.823 -0.231 0.000 1.049 47 V HN -0.021 nan 8.190 nan 0.000 0.431 48 N N 1.439 120.202 118.700 0.106 0.000 2.518 48 N HA 0.776 5.520 4.740 0.005 0.000 0.266 48 N C 0.372 175.997 175.510 0.192 0.000 1.196 48 N CA 1.037 54.158 53.050 0.119 0.000 0.947 48 N CB 1.476 40.033 38.487 0.118 0.000 1.098 48 N HN 1.452 nan 8.380 nan 0.000 0.450 49 G N 0.158 109.026 108.800 0.112 0.000 2.336 49 G HA2 0.172 4.135 3.960 0.005 0.000 0.286 49 G HA3 0.172 4.135 3.960 0.005 0.000 0.286 49 G C -1.634 173.304 174.900 0.063 0.000 1.269 49 G CA -0.704 44.468 45.100 0.121 0.000 0.873 49 G HN 0.325 nan 8.290 nan 0.000 0.494 50 I N 1.498 122.106 120.570 0.064 0.000 2.359 50 I HA 0.341 4.514 4.170 0.005 0.000 0.294 50 I C 0.214 176.360 176.117 0.048 0.000 0.987 50 I CA -0.749 60.576 61.300 0.041 0.000 1.225 50 I CB 1.417 39.439 38.000 0.036 0.000 1.366 50 I HN 0.259 nan 8.210 nan 0.000 0.466 51 I N 7.073 127.664 120.570 0.033 0.000 2.578 51 I HA -0.018 4.156 4.170 0.005 0.000 0.286 51 I C 1.387 177.543 176.117 0.065 0.000 1.126 51 I CA 0.399 61.733 61.300 0.057 0.000 1.380 51 I CB 0.314 38.349 38.000 0.057 0.000 1.408 51 I HN 0.537 nan 8.210 nan 0.000 0.532 52 L N 5.665 126.933 121.223 0.075 0.000 2.095 52 L HA 0.001 4.344 4.340 0.005 0.000 0.204 52 L C 0.756 177.660 176.870 0.057 0.000 1.080 52 L CA 1.117 55.992 54.840 0.060 0.000 0.759 52 L CB -0.021 42.072 42.059 0.058 0.000 0.914 52 L HN 0.527 nan 8.230 nan 0.000 0.439 53 K N -1.091 119.357 120.400 0.081 0.000 2.525 53 K HA 0.224 4.547 4.320 0.005 0.000 0.254 53 K C 0.072 176.710 176.600 0.063 0.000 0.934 53 K CA -0.407 55.907 56.287 0.045 0.000 0.802 53 K CB 2.747 35.259 32.500 0.020 0.000 1.295 53 K HN -0.174 nan 8.250 nan 0.000 0.433 54 R N 2.128 122.597 120.500 -0.051 0.000 2.062 54 R HA 0.079 4.423 4.340 0.005 0.000 0.226 54 R C 0.683 176.733 176.300 -0.416 0.000 1.125 54 R CA 1.543 57.464 56.100 -0.298 0.000 0.966 54 R CB 0.024 30.072 30.300 -0.421 0.000 0.861 54 R HN 0.704 nan 8.270 nan 0.000 0.433 55 L N -1.994 119.068 121.223 -0.269 0.000 4.808 55 L HA -0.265 4.078 4.340 0.005 0.000 0.396 55 L C -0.359 176.454 176.870 -0.094 0.000 0.811 55 L CA 0.907 55.652 54.840 -0.157 0.000 2.140 55 L CB -1.803 40.221 42.059 -0.058 0.000 1.363 55 L HN 0.288 nan 8.230 nan 0.000 0.611 56 F N -1.045 118.797 119.950 -0.181 0.000 2.603 56 F HA 0.717 5.241 4.527 -0.004 0.000 0.317 56 F C 0.143 175.883 175.800 -0.100 0.000 1.066 56 F CA -1.482 56.439 58.000 -0.132 0.000 0.941 56 F CB 1.188 40.099 39.000 -0.149 0.000 1.291 56 F HN -0.178 nan 8.300 nan 0.000 0.472 57 K N 1.800 122.277 120.400 0.129 0.000 2.276 57 K HA 0.178 4.502 4.320 0.005 0.000 0.283 57 K C -0.479 176.275 176.600 0.257 0.000 1.044 57 K CA -0.266 56.067 56.287 0.077 0.000 0.944 57 K CB 0.622 33.157 32.500 0.059 0.000 1.012 57 K HN 0.818 nan 8.250 nan 0.000 0.472 58 E N 1.804 122.101 120.200 0.162 0.000 2.373 58 E HA 0.097 4.450 4.350 0.005 0.000 0.267 58 E C 0.109 176.793 176.600 0.139 0.000 1.032 58 E CA 0.269 56.814 56.400 0.242 0.000 0.889 58 E CB 0.567 30.350 29.700 0.138 0.000 0.984 58 E HN 0.862 nan 8.360 nan 0.000 0.425 59 G N 2.355 111.225 108.800 0.115 0.000 2.381 59 G HA2 -0.204 3.759 3.960 0.005 0.000 0.281 59 G HA3 -0.204 3.759 3.960 0.005 0.000 0.281 59 G C -0.149 174.781 174.900 0.051 0.000 0.984 59 G CA 0.505 45.640 45.100 0.059 0.000 1.339 59 G HN 0.630 nan 8.290 nan 0.000 0.485 60 S N -0.526 115.197 115.700 0.039 0.000 2.643 60 S HA 0.713 5.186 4.470 0.005 0.000 0.270 60 S C -1.206 173.392 174.600 -0.003 0.000 1.166 60 S CA -0.976 57.241 58.200 0.029 0.000 0.815 60 S CB 2.182 65.418 63.200 0.061 0.000 1.139 60 S HN 0.220 nan 8.310 nan 0.000 0.472 61 D N 0.946 121.342 120.400 -0.006 0.000 2.177 61 D HA 0.587 5.230 4.640 0.005 0.000 0.247 61 D C -0.272 176.010 176.300 -0.030 0.000 1.063 61 D CA -0.113 53.873 54.000 -0.023 0.000 0.867 61 D CB 1.928 42.718 40.800 -0.016 0.000 1.168 61 D HN 0.703 nan 8.370 nan 0.000 0.445 62 V N -0.935 118.948 119.914 -0.052 0.000 3.040 62 V HA 0.602 4.725 4.120 0.005 0.000 0.312 62 V C -0.676 175.391 176.094 -0.045 0.000 1.115 62 V CA -1.009 61.256 62.300 -0.059 0.000 0.998 62 V CB 2.312 34.059 31.823 -0.126 0.000 1.042 62 V HN 0.303 nan 8.190 nan 0.000 0.433 63 K N 2.187 122.567 120.400 -0.033 0.000 2.123 63 K HA 0.800 5.123 4.320 0.005 0.000 0.259 63 K C 0.108 176.694 176.600 -0.022 0.000 0.960 63 K CA -0.205 56.069 56.287 -0.023 0.000 0.872 63 K CB 1.918 34.409 32.500 -0.013 0.000 1.079 63 K HN 1.176 nan 8.250 nan 0.000 0.440 64 A N 1.271 124.082 122.820 -0.015 0.000 2.580 64 A HA 0.280 4.603 4.320 0.005 0.000 0.244 64 A C 1.291 178.872 177.584 -0.005 0.000 1.045 64 A CA 1.155 53.187 52.037 -0.009 0.000 0.761 64 A CB -1.133 17.866 19.000 -0.002 0.000 0.962 64 A HN 0.988 nan 8.150 nan 0.000 0.512 65 G N 0.986 109.785 108.800 -0.002 0.000 2.179 65 G HA2 -0.284 3.679 3.960 0.005 0.000 0.260 65 G HA3 -0.284 3.679 3.960 0.005 0.000 0.260 65 G C 0.411 175.315 174.900 0.006 0.000 0.977 65 G CA 0.620 45.724 45.100 0.006 0.000 0.641 65 G HN 1.195 nan 8.290 nan 0.000 0.533 66 Q N 0.468 120.267 119.800 -0.002 0.000 2.364 66 Q HA 0.378 4.721 4.340 0.005 0.000 0.267 66 Q C 0.463 176.471 176.000 0.014 0.000 0.999 66 Q CA -0.124 55.680 55.803 0.001 0.000 0.886 66 Q CB 0.342 29.073 28.738 -0.012 0.000 1.243 66 Q HN 0.508 nan 8.270 nan 0.000 0.415 67 Q N 3.692 123.508 119.800 0.027 0.000 2.295 67 Q HA 0.131 4.474 4.340 0.005 0.000 0.259 67 Q C -0.088 175.946 176.000 0.057 0.000 0.976 67 Q CA -0.100 55.733 55.803 0.050 0.000 0.923 67 Q CB 0.663 29.431 28.738 0.049 0.000 1.185 67 Q HN 0.842 nan 8.270 nan 0.000 0.410 68 L N 3.734 125.005 121.223 0.080 0.000 2.425 68 L HA 0.212 4.555 4.340 0.005 0.000 0.215 68 L C -0.312 176.503 176.870 -0.092 0.000 1.065 68 L CA 0.199 55.076 54.840 0.061 0.000 0.842 68 L CB 0.392 42.447 42.059 -0.007 0.000 1.033 68 L HN 0.605 nan 8.230 nan 0.000 0.474 69 Y N -0.872 119.520 120.300 0.154 0.000 2.524 69 Y HA 0.483 5.038 4.550 0.009 0.000 0.347 69 Y C -0.371 175.568 175.900 0.065 0.000 1.005 69 Y CA -1.045 57.118 58.100 0.105 0.000 1.025 69 Y CB 1.747 40.268 38.460 0.101 0.000 1.275 69 Y HN -0.190 nan 8.280 nan 0.000 0.460 70 Q N 2.626 122.555 119.800 0.216 0.000 2.347 70 Q HA 0.529 4.873 4.340 0.005 0.000 0.262 70 Q C -1.453 174.627 176.000 0.133 0.000 0.980 70 Q CA -0.156 55.731 55.803 0.140 0.000 0.867 70 Q CB 0.789 29.582 28.738 0.091 0.000 1.242 70 Q HN 0.659 nan 8.270 nan 0.000 0.453 71 I N 2.822 123.458 120.570 0.111 0.000 2.474 71 I HA 0.098 4.271 4.170 0.005 0.000 0.287 71 I C 0.293 176.479 176.117 0.114 0.000 1.048 71 I CA -0.513 60.845 61.300 0.097 0.000 1.383 71 I CB 0.888 38.932 38.000 0.073 0.000 1.412 71 I HN 0.650 nan 8.210 nan 0.000 0.531 72 D N 9.120 129.588 120.400 0.113 0.000 2.479 72 D HA -0.021 4.623 4.640 0.005 0.000 0.257 72 D C -1.580 174.819 176.300 0.164 0.000 1.230 72 D CA -1.125 52.940 54.000 0.108 0.000 0.912 72 D CB 0.948 41.796 40.800 0.081 0.000 1.130 72 D HN 0.279 nan 8.370 nan 0.000 0.515 73 P HA 0.140 nan 4.420 nan 0.000 0.267 73 P C 0.968 178.361 177.300 0.155 0.000 1.289 73 P CA -0.036 63.192 63.100 0.212 0.000 0.866 73 P CB 0.431 32.213 31.700 0.137 0.000 1.309 74 A N 1.220 124.091 122.820 0.085 0.000 1.881 74 A HA -0.234 4.089 4.320 0.005 0.000 0.219 74 A C 2.261 179.857 177.584 0.020 0.000 1.215 74 A CA 3.005 55.069 52.037 0.045 0.000 0.648 74 A CB -1.983 17.030 19.000 0.022 0.000 0.832 74 A HN 0.230 nan 8.150 nan 0.000 0.455 75 T N -1.605 112.920 114.554 -0.048 0.000 2.812 75 T HA -0.092 4.261 4.350 0.005 0.000 0.264 75 T C 1.732 176.362 174.700 -0.117 0.000 1.042 75 T CA 1.547 63.575 62.100 -0.120 0.000 1.140 75 T CB -0.466 68.255 68.868 -0.244 0.000 0.870 75 T HN 0.553 nan 8.240 nan 0.000 0.445 76 Y N 1.424 121.749 120.300 0.043 0.000 2.151 76 Y HA -0.192 4.363 4.550 0.007 0.000 0.284 76 Y C 2.722 178.668 175.900 0.077 0.000 1.166 76 Y CA 1.377 59.507 58.100 0.050 0.000 1.163 76 Y CB -0.186 38.292 38.460 0.030 0.000 0.974 76 Y HN 0.217 nan 8.280 nan 0.000 0.511 77 E N 0.438 120.765 120.200 0.211 0.000 2.106 77 E HA -0.162 4.191 4.350 0.005 0.000 0.192 77 E C 2.149 178.848 176.600 0.164 0.000 0.984 77 E CA 1.252 57.765 56.400 0.188 0.000 0.806 77 E CB -0.301 29.480 29.700 0.135 0.000 0.750 77 E HN 0.331 nan 8.360 nan 0.000 0.458 78 A N 0.714 123.592 122.820 0.096 0.000 1.897 78 A HA -0.140 4.183 4.320 0.005 0.000 0.215 78 A C 1.864 179.483 177.584 0.058 0.000 1.181 78 A CA 1.624 53.693 52.037 0.055 0.000 0.620 78 A CB -0.654 18.356 19.000 0.017 0.000 0.821 78 A HN 0.268 nan 8.150 nan 0.000 0.443 79 D N -1.439 119.004 120.400 0.071 0.000 2.149 79 D HA -0.181 4.462 4.640 0.005 0.000 0.198 79 D C 1.635 178.017 176.300 0.138 0.000 0.990 79 D CA 1.639 55.690 54.000 0.085 0.000 0.839 79 D CB -0.427 40.425 40.800 0.087 0.000 0.948 79 D HN 0.596 nan 8.370 nan 0.000 0.460 80 Y N 1.260 121.590 120.300 0.049 0.000 2.184 80 Y HA -0.170 4.385 4.550 0.008 0.000 0.290 80 Y C 2.397 178.312 175.900 0.025 0.000 1.129 80 Y CA 1.491 59.615 58.100 0.040 0.000 1.144 80 Y CB -0.503 37.985 38.460 0.047 0.000 0.995 80 Y HN -0.151 nan 8.280 nan 0.000 0.513 81 Q N -0.173 119.571 119.800 -0.093 0.000 2.077 81 Q HA -0.220 4.123 4.340 0.005 0.000 0.206 81 Q C 2.730 178.655 176.000 -0.126 0.000 0.989 81 Q CA 2.447 58.157 55.803 -0.155 0.000 0.853 81 Q CB -0.692 28.026 28.738 -0.033 0.000 0.907 81 Q HN 0.463 nan 8.270 nan 0.000 0.418 82 S N -0.945 114.720 115.700 -0.060 0.000 2.368 82 S HA -0.161 4.312 4.470 0.005 0.000 0.225 82 S C 1.898 176.466 174.600 -0.053 0.000 1.030 82 S CA 1.230 59.405 58.200 -0.042 0.000 0.999 82 S CB -0.413 62.780 63.200 -0.012 0.000 0.844 82 S HN 0.501 nan 8.310 nan 0.000 0.459 83 A N 0.775 123.563 122.820 -0.053 0.000 1.933 83 A HA -0.105 4.218 4.320 0.005 0.000 0.218 83 A C 2.155 179.681 177.584 -0.095 0.000 1.175 83 A CA 1.527 53.536 52.037 -0.047 0.000 0.628 83 A CB -0.721 18.282 19.000 0.005 0.000 0.814 83 A HN 0.709 nan 8.150 nan 0.000 0.444 84 Q N -0.822 118.857 119.800 -0.201 0.000 2.124 84 Q HA -0.118 4.225 4.340 0.005 0.000 0.202 84 Q C 2.387 178.322 176.000 -0.107 0.000 0.977 84 Q CA 1.351 57.032 55.803 -0.203 0.000 0.850 84 Q CB -0.314 28.219 28.738 -0.342 0.000 0.901 84 Q HN 0.706 nan 8.270 nan 0.000 0.429 85 A N 1.327 124.093 122.820 -0.091 0.000 1.929 85 A HA -0.166 4.157 4.320 0.005 0.000 0.216 85 A C 1.854 179.418 177.584 -0.033 0.000 1.176 85 A CA 1.152 53.157 52.037 -0.055 0.000 0.628 85 A CB -0.613 18.358 19.000 -0.047 0.000 0.816 85 A HN 0.384 nan 8.150 nan 0.000 0.444 86 N N 0.064 118.747 118.700 -0.029 0.000 2.166 86 N HA -0.170 4.573 4.740 0.005 0.000 0.186 86 N C 1.755 177.269 175.510 0.007 0.000 1.019 86 N CA 1.727 54.770 53.050 -0.013 0.000 0.856 86 N CB -0.204 38.276 38.487 -0.013 0.000 0.993 86 N HN 0.367 nan 8.380 nan 0.000 0.426 87 L N 1.554 122.781 121.223 0.008 0.000 2.005 87 L HA 0.006 4.349 4.340 0.005 0.000 0.207 87 L C 2.503 179.416 176.870 0.071 0.000 1.072 87 L CA 2.060 56.933 54.840 0.054 0.000 0.744 87 L CB -1.219 40.861 42.059 0.034 0.000 0.895 87 L HN 0.175 nan 8.230 nan 0.000 0.433 88 A N -1.063 121.771 122.820 0.024 0.000 1.927 88 A HA -0.313 4.010 4.320 0.005 0.000 0.220 88 A C 2.572 180.155 177.584 -0.002 0.000 1.185 88 A CA 2.598 54.641 52.037 0.009 0.000 0.639 88 A CB -1.331 17.662 19.000 -0.011 0.000 0.820 88 A HN 0.655 nan 8.150 nan 0.000 0.451 89 S N -2.068 113.629 115.700 -0.005 0.000 2.371 89 S HA -0.120 4.353 4.470 0.005 0.000 0.224 89 S C 2.076 176.660 174.600 -0.027 0.000 1.029 89 S CA 2.052 60.240 58.200 -0.020 0.000 0.978 89 S CB -0.718 62.470 63.200 -0.020 0.000 0.833 89 S HN 0.506 nan 8.310 nan 0.000 0.466 90 T N 1.235 115.794 114.554 0.009 0.000 2.867 90 T HA -0.057 4.296 4.350 0.005 0.000 0.268 90 T C 1.884 176.593 174.700 0.016 0.000 1.057 90 T CA 1.595 63.712 62.100 0.029 0.000 1.136 90 T CB -0.370 68.549 68.868 0.085 0.000 0.874 90 T HN 0.635 nan 8.240 nan 0.000 0.466 91 Q N 0.456 120.272 119.800 0.026 0.000 2.020 91 Q HA -0.149 4.194 4.340 0.005 0.000 0.202 91 Q C 2.360 178.215 176.000 -0.242 0.000 0.982 91 Q CA 1.509 57.171 55.803 -0.235 0.000 0.838 91 Q CB -0.158 28.533 28.738 -0.079 0.000 0.899 91 Q HN 0.351 nan 8.270 nan 0.000 0.423 92 E N 0.555 120.681 120.200 -0.124 0.000 2.085 92 E HA -0.281 4.072 4.350 0.005 0.000 0.194 92 E C 1.897 178.427 176.600 -0.116 0.000 0.994 92 E CA 1.851 58.191 56.400 -0.100 0.000 0.801 92 E CB -0.094 29.570 29.700 -0.060 0.000 0.743 92 E HN 0.482 nan 8.360 nan 0.000 0.453 93 Q N 0.071 119.779 119.800 -0.153 0.000 2.050 93 Q HA -0.105 4.239 4.340 0.005 0.000 0.202 93 Q C 2.084 177.928 176.000 -0.259 0.000 0.980 93 Q CA 2.172 57.817 55.803 -0.263 0.000 0.840 93 Q CB -0.343 28.196 28.738 -0.333 0.000 0.898 93 Q HN 0.297 nan 8.270 nan 0.000 0.424 94 A N 0.292 123.007 122.820 -0.175 0.000 1.902 94 A HA -0.260 4.064 4.320 0.005 0.000 0.217 94 A C 1.985 179.606 177.584 0.060 0.000 1.181 94 A CA 1.741 53.761 52.037 -0.028 0.000 0.623 94 A CB -0.610 18.309 19.000 -0.135 0.000 0.818 94 A HN 0.580 nan 8.150 nan 0.000 0.443 95 Q N -1.172 118.581 119.800 -0.078 0.000 2.079 95 Q HA -0.149 4.194 4.340 0.005 0.000 0.200 95 Q C 2.377 178.380 176.000 0.005 0.000 0.974 95 Q CA 1.497 57.271 55.803 -0.048 0.000 0.840 95 Q CB -0.158 28.525 28.738 -0.092 0.000 0.898 95 Q HN 0.666 nan 8.270 nan 0.000 0.430 96 R N -0.384 120.140 120.500 0.040 0.000 2.073 96 R HA -0.130 4.213 4.340 0.005 0.000 0.229 96 R C 1.781 178.208 176.300 0.210 0.000 1.120 96 R CA 1.089 57.251 56.100 0.103 0.000 0.967 96 R CB 0.041 30.417 30.300 0.127 0.000 0.862 96 R HN 0.228 nan 8.270 nan 0.000 0.436 97 Y N 0.788 121.082 120.300 -0.009 0.000 2.352 97 Y HA -0.106 4.447 4.550 0.006 0.000 0.292 97 Y C 2.144 177.908 175.900 -0.227 0.000 1.136 97 Y CA 0.849 58.950 58.100 0.001 0.000 1.227 97 Y CB -0.316 38.253 38.460 0.182 0.000 0.991 97 Y HN 0.057 nan 8.280 nan 0.000 0.545 98 K N 0.319 120.621 120.400 -0.164 0.000 2.025 98 K HA -0.138 4.185 4.320 0.005 0.000 0.207 98 K C 1.980 178.397 176.600 -0.304 0.000 1.049 98 K CA 1.093 57.049 56.287 -0.552 0.000 0.933 98 K CB -0.336 31.988 32.500 -0.293 0.000 0.714 98 K HN 0.235 nan 8.250 nan 0.000 0.438 99 L N 1.018 122.153 121.223 -0.146 0.000 2.013 99 L HA -0.258 4.085 4.340 0.005 0.000 0.212 99 L C 2.472 179.272 176.870 -0.115 0.000 1.073 99 L CA 1.374 56.152 54.840 -0.103 0.000 0.753 99 L CB -0.521 41.506 42.059 -0.053 0.000 0.890 99 L HN 0.264 nan 8.230 nan 0.000 0.432 100 L N -0.573 120.580 121.223 -0.117 0.000 2.093 100 L HA -0.155 4.188 4.340 0.005 0.000 0.208 100 L C 2.571 179.345 176.870 -0.160 0.000 1.085 100 L CA 0.942 55.700 54.840 -0.137 0.000 0.755 100 L CB -0.573 41.377 42.059 -0.182 0.000 0.904 100 L HN 0.219 nan 8.230 nan 0.000 0.435 101 V N -2.418 117.377 119.914 -0.198 0.000 2.490 101 V HA -0.174 3.949 4.120 0.005 0.000 0.250 101 V C 2.618 178.640 176.094 -0.121 0.000 1.061 101 V CA 1.462 63.669 62.300 -0.154 0.000 1.064 101 V CB -1.428 30.295 31.823 -0.165 0.000 0.670 101 V HN 0.346 nan 8.190 nan 0.000 0.461 102 A N 0.314 123.052 122.820 -0.137 0.000 2.019 102 A HA -0.169 4.155 4.320 0.005 0.000 0.219 102 A C 1.780 179.322 177.584 -0.070 0.000 1.164 102 A CA 1.824 53.803 52.037 -0.095 0.000 0.644 102 A CB -0.526 18.416 19.000 -0.097 0.000 0.805 102 A HN 0.599 nan 8.150 nan 0.000 0.449 103 D N -0.806 119.549 120.400 -0.074 0.000 2.340 103 D HA 0.137 4.781 4.640 0.005 0.000 0.217 103 D C -0.047 176.219 176.300 -0.058 0.000 1.081 103 D CA 0.163 54.128 54.000 -0.058 0.000 0.842 103 D CB 0.015 40.782 40.800 -0.055 0.000 0.934 103 D HN 0.541 nan 8.370 nan 0.000 0.511 104 Q N -0.631 119.131 119.800 -0.065 0.000 2.481 104 Q HA -0.249 4.094 4.340 0.005 0.000 0.272 104 Q C 0.888 176.847 176.000 -0.068 0.000 1.157 104 Q CA 0.561 56.329 55.803 -0.059 0.000 0.935 104 Q CB -1.603 27.111 28.738 -0.040 0.000 1.338 104 Q HN 0.340 nan 8.270 nan 0.000 0.494 105 A N -0.243 122.523 122.820 -0.090 0.000 2.132 105 A HA 0.333 4.656 4.320 0.005 0.000 0.213 105 A C 0.890 178.388 177.584 -0.144 0.000 1.154 105 A CA 0.979 52.956 52.037 -0.101 0.000 0.753 105 A CB 0.553 19.494 19.000 -0.099 0.000 0.826 105 A HN 0.578 nan 8.150 nan 0.000 0.469 106 V N -2.440 117.372 119.914 -0.171 0.000 2.962 106 V HA 0.725 4.848 4.120 0.005 0.000 0.313 106 V C -0.005 176.031 176.094 -0.098 0.000 1.099 106 V CA -0.404 61.779 62.300 -0.195 0.000 0.971 106 V CB 1.262 32.828 31.823 -0.429 0.000 1.028 106 V HN 0.473 nan 8.190 nan 0.000 0.430 107 S N 1.975 117.644 115.700 -0.052 0.000 2.617 107 S HA 0.327 4.800 4.470 0.005 0.000 0.259 107 S C 0.780 175.409 174.600 0.048 0.000 1.301 107 S CA 0.144 58.343 58.200 -0.003 0.000 0.984 107 S CB 0.595 63.800 63.200 0.008 0.000 0.954 107 S HN 0.861 nan 8.310 nan 0.000 0.572 108 K N -0.124 120.316 120.400 0.067 0.000 2.148 108 K HA -0.113 4.211 4.320 0.005 0.000 0.204 108 K C 2.339 179.007 176.600 0.112 0.000 1.050 108 K CA 1.221 57.582 56.287 0.123 0.000 0.942 108 K CB -0.264 32.293 32.500 0.094 0.000 0.724 108 K HN 0.648 nan 8.250 nan 0.000 0.446 109 Q N 1.475 121.317 119.800 0.070 0.000 2.124 109 Q HA -0.177 4.166 4.340 0.005 0.000 0.202 109 Q C 1.781 177.829 176.000 0.079 0.000 0.977 109 Q CA 1.673 57.508 55.803 0.054 0.000 0.850 109 Q CB 0.080 28.842 28.738 0.039 0.000 0.901 109 Q HN 0.298 nan 8.270 nan 0.000 0.429 110 Q N -1.571 118.295 119.800 0.110 0.000 2.083 110 Q HA -0.165 4.178 4.340 0.005 0.000 0.198 110 Q C 1.758 177.940 176.000 0.303 0.000 0.969 110 Q CA 1.384 57.292 55.803 0.176 0.000 0.838 110 Q CB -0.278 28.526 28.738 0.110 0.000 0.900 110 Q HN 0.493 nan 8.270 nan 0.000 0.436 111 Y N 1.110 121.504 120.300 0.157 0.000 2.145 111 Y HA -0.221 4.332 4.550 0.005 0.000 0.286 111 Y C 2.148 178.131 175.900 0.138 0.000 1.145 111 Y CA 1.263 59.483 58.100 0.199 0.000 1.148 111 Y CB -0.697 37.829 38.460 0.111 0.000 0.981 111 Y HN 0.070 nan 8.280 nan 0.000 0.507 112 A N 0.391 123.079 122.820 -0.220 0.000 1.917 112 A HA -0.251 4.072 4.320 0.005 0.000 0.219 112 A C 1.951 179.446 177.584 -0.148 0.000 1.182 112 A CA 2.275 54.161 52.037 -0.251 0.000 0.633 112 A CB -0.969 17.976 19.000 -0.092 0.000 0.819 112 A HN 0.566 nan 8.150 nan 0.000 0.448 113 D N -0.284 120.093 120.400 -0.039 0.000 2.144 113 D HA 0.023 4.667 4.640 0.005 0.000 0.200 113 D C 2.205 178.498 176.300 -0.012 0.000 0.978 113 D CA 1.420 55.416 54.000 -0.007 0.000 0.833 113 D CB -0.403 40.419 40.800 0.037 0.000 0.961 113 D HN 0.450 nan 8.370 nan 0.000 0.470 114 A N 0.872 123.693 122.820 0.001 0.000 1.872 114 A HA -0.176 4.147 4.320 0.005 0.000 0.214 114 A C 2.022 179.597 177.584 -0.015 0.000 1.187 114 A CA 1.265 53.282 52.037 -0.034 0.000 0.614 114 A CB -0.693 18.273 19.000 -0.057 0.000 0.826 114 A HN 0.197 nan 8.150 nan 0.000 0.442 115 N N 0.474 119.115 118.700 -0.097 0.000 2.104 115 N HA -0.190 4.554 4.740 0.005 0.000 0.190 115 N C 1.924 177.450 175.510 0.027 0.000 1.024 115 N CA 1.578 54.599 53.050 -0.047 0.000 0.853 115 N CB -0.200 38.097 38.487 -0.317 0.000 1.008 115 N HN 0.380 nan 8.380 nan 0.000 0.424 116 A N 0.762 123.558 122.820 -0.039 0.000 1.933 116 A HA 0.020 4.343 4.320 0.005 0.000 0.218 116 A C 2.356 179.930 177.584 -0.017 0.000 1.175 116 A CA 1.782 53.800 52.037 -0.032 0.000 0.628 116 A CB -0.756 18.221 19.000 -0.038 0.000 0.814 116 A HN 0.477 nan 8.150 nan 0.000 0.444 117 A N -1.468 121.355 122.820 0.006 0.000 1.929 117 A HA -0.006 4.317 4.320 0.005 0.000 0.216 117 A C 2.108 179.716 177.584 0.039 0.000 1.176 117 A CA 1.538 53.581 52.037 0.010 0.000 0.628 117 A CB -0.726 18.277 19.000 0.005 0.000 0.816 117 A HN 0.778 nan 8.150 nan 0.000 0.444 118 Y N 0.651 120.921 120.300 -0.050 0.000 2.163 118 Y HA -0.120 4.433 4.550 0.005 0.000 0.288 118 Y C 1.805 177.689 175.900 -0.026 0.000 1.136 118 Y CA 1.741 59.819 58.100 -0.038 0.000 1.147 118 Y CB -0.491 37.949 38.460 -0.033 0.000 0.987 118 Y HN 0.183 nan 8.280 nan 0.000 0.509 119 L N 0.139 121.152 121.223 -0.349 0.000 2.093 119 L HA -0.234 4.109 4.340 0.005 0.000 0.208 119 L C 2.562 179.288 176.870 -0.241 0.000 1.085 119 L CA 1.538 56.132 54.840 -0.408 0.000 0.755 119 L CB -0.633 41.304 42.059 -0.203 0.000 0.904 119 L HN 0.290 nan 8.230 nan 0.000 0.435 120 Q N -0.601 119.116 119.800 -0.138 0.000 2.135 120 Q HA -0.189 4.154 4.340 0.005 0.000 0.204 120 Q C 2.433 178.379 176.000 -0.091 0.000 0.981 120 Q CA 1.832 57.582 55.803 -0.089 0.000 0.856 120 Q CB -0.103 28.606 28.738 -0.049 0.000 0.902 120 Q HN 0.424 nan 8.270 nan 0.000 0.425 121 S N 0.645 116.283 115.700 -0.103 0.000 2.356 121 S HA -0.151 4.322 4.470 0.005 0.000 0.223 121 S C 1.714 176.254 174.600 -0.100 0.000 1.032 121 S CA 1.045 59.202 58.200 -0.072 0.000 1.005 121 S CB -0.117 63.072 63.200 -0.019 0.000 0.867 121 S HN 0.262 nan 8.310 nan 0.000 0.449 122 K N 1.087 121.362 120.400 -0.208 0.000 2.044 122 K HA -0.142 4.182 4.320 0.005 0.000 0.210 122 K C 2.298 178.842 176.600 -0.094 0.000 1.049 122 K CA 1.398 57.578 56.287 -0.179 0.000 0.927 122 K CB -0.343 31.975 32.500 -0.304 0.000 0.713 122 K HN 0.352 nan 8.250 nan 0.000 0.443 123 A N 0.663 123.425 122.820 -0.096 0.000 1.969 123 A HA -0.067 4.256 4.320 0.005 0.000 0.218 123 A C 2.185 179.758 177.584 -0.018 0.000 1.169 123 A CA 1.749 53.755 52.037 -0.052 0.000 0.635 123 A CB -0.423 18.546 19.000 -0.052 0.000 0.810 123 A HN 0.389 nan 8.150 nan 0.000 0.445 124 A N -0.804 122.006 122.820 -0.016 0.000 1.970 124 A HA 0.169 4.492 4.320 0.005 0.000 0.216 124 A C 2.129 179.742 177.584 0.048 0.000 1.170 124 A CA 1.286 53.332 52.037 0.014 0.000 0.645 124 A CB -0.593 18.411 19.000 0.007 0.000 0.816 124 A HN 0.296 nan 8.150 nan 0.000 0.447 125 V N 0.197 120.136 119.914 0.041 0.000 2.358 125 V HA -0.215 3.908 4.120 0.005 0.000 0.246 125 V C 2.628 178.812 176.094 0.150 0.000 1.047 125 V CA 2.365 64.727 62.300 0.103 0.000 1.035 125 V CB -0.558 31.299 31.823 0.057 0.000 0.658 125 V HN 0.661 nan 8.190 nan 0.000 0.452 126 E N 0.367 120.608 120.200 0.069 0.000 2.051 126 E HA -0.258 4.095 4.350 0.005 0.000 0.192 126 E C 2.163 178.776 176.600 0.022 0.000 0.991 126 E CA 1.682 58.106 56.400 0.040 0.000 0.799 126 E CB -0.366 29.338 29.700 0.007 0.000 0.748 126 E HN 0.548 nan 8.360 nan 0.000 0.449 127 Q N -0.090 119.729 119.800 0.032 0.000 2.119 127 Q HA 0.033 4.376 4.340 0.005 0.000 0.201 127 Q C 1.934 177.961 176.000 0.044 0.000 0.972 127 Q CA 2.001 57.822 55.803 0.031 0.000 0.847 127 Q CB -0.648 28.115 28.738 0.041 0.000 0.903 127 Q HN 0.305 nan 8.270 nan 0.000 0.433 128 A N 0.312 123.193 122.820 0.103 0.000 1.930 128 A HA -0.167 4.156 4.320 0.005 0.000 0.217 128 A C 2.151 179.730 177.584 -0.009 0.000 1.175 128 A CA 1.466 53.594 52.037 0.152 0.000 0.627 128 A CB -0.591 18.584 19.000 0.290 0.000 0.815 128 A HN 0.391 nan 8.150 nan 0.000 0.443 129 R N -0.250 120.195 120.500 -0.091 0.000 2.083 129 R HA -0.127 4.216 4.340 0.005 0.000 0.237 129 R C 1.966 178.044 176.300 -0.369 0.000 1.137 129 R CA 1.848 57.668 56.100 -0.467 0.000 0.951 129 R CB -0.431 29.729 30.300 -0.234 0.000 0.851 129 R HN 0.554 nan 8.270 nan 0.000 0.434 130 I N 1.347 121.762 120.570 -0.259 0.000 2.099 130 I HA -0.355 3.818 4.170 0.005 0.000 0.239 130 I C 1.860 177.739 176.117 -0.397 0.000 1.066 130 I CA 1.513 62.601 61.300 -0.353 0.000 1.324 130 I CB -0.518 37.360 38.000 -0.203 0.000 1.037 130 I HN 0.261 nan 8.210 nan 0.000 0.401 131 N N 0.723 119.310 118.700 -0.189 0.000 2.091 131 N HA -0.233 4.510 4.740 0.005 0.000 0.193 131 N C 1.676 176.947 175.510 -0.398 0.000 1.021 131 N CA 1.397 54.310 53.050 -0.229 0.000 0.862 131 N CB -0.589 37.830 38.487 -0.113 0.000 1.018 131 N HN 0.259 nan 8.380 nan 0.000 0.429 132 L N 0.968 122.012 121.223 -0.298 0.000 2.156 132 L HA 0.055 4.398 4.340 0.005 0.000 0.208 132 L C 2.261 178.980 176.870 -0.252 0.000 1.095 132 L CA 1.350 56.044 54.840 -0.243 0.000 0.770 132 L CB -0.400 41.523 42.059 -0.226 0.000 0.914 132 L HN 0.026 nan 8.230 nan 0.000 0.439 133 R N -1.353 118.946 120.500 -0.335 0.000 2.073 133 R HA -0.199 4.144 4.340 0.005 0.000 0.234 133 R C 2.163 178.334 176.300 -0.215 0.000 1.134 133 R CA 1.882 57.797 56.100 -0.307 0.000 0.952 133 R CB -0.594 29.454 30.300 -0.420 0.000 0.850 133 R HN 0.500 nan 8.270 nan 0.000 0.433 134 Y N 0.426 120.626 120.300 -0.166 0.000 2.736 134 Y HA -0.162 4.389 4.550 0.002 0.000 0.298 134 Y C 2.265 178.071 175.900 -0.156 0.000 1.156 134 Y CA 0.912 58.920 58.100 -0.154 0.000 1.384 134 Y CB -0.064 38.291 38.460 -0.176 0.000 0.976 134 Y HN 0.336 nan 8.280 nan 0.000 0.556 135 T N -2.382 112.149 114.554 -0.038 0.000 3.055 135 T HA -0.039 4.314 4.350 0.005 0.000 0.265 135 T C 0.576 175.305 174.700 0.048 0.000 1.111 135 T CA 0.235 62.325 62.100 -0.018 0.000 1.118 135 T CB -0.103 68.757 68.868 -0.014 0.000 0.909 135 T HN 0.111 nan 8.240 nan 0.000 0.501 136 K N 2.224 122.655 120.400 0.052 0.000 2.250 136 K HA 0.471 4.794 4.320 0.005 0.000 0.280 136 K C -1.057 175.608 176.600 0.109 0.000 1.098 136 K CA -0.445 55.888 56.287 0.076 0.000 0.916 136 K CB 1.484 34.011 32.500 0.044 0.000 1.209 136 K HN 0.091 nan 8.250 nan 0.000 0.461 137 V N 5.576 125.580 119.914 0.151 0.000 2.461 137 V HA 0.250 4.373 4.120 0.005 0.000 0.275 137 V C 0.240 176.433 176.094 0.164 0.000 1.047 137 V CA -0.570 61.828 62.300 0.163 0.000 0.955 137 V CB 0.534 32.479 31.823 0.204 0.000 0.988 137 V HN 0.572 nan 8.190 nan 0.000 0.471 138 L N 3.183 124.473 121.223 0.111 0.000 2.330 138 L HA 0.526 4.869 4.340 0.005 0.000 0.271 138 L C 0.488 177.383 176.870 0.043 0.000 1.013 138 L CA -0.442 54.439 54.840 0.069 0.000 0.816 138 L CB 1.926 44.019 42.059 0.056 0.000 1.287 138 L HN 0.601 nan 8.230 nan 0.000 0.435 139 S N 1.423 117.127 115.700 0.006 0.000 2.505 139 S HA 0.214 4.687 4.470 0.005 0.000 0.276 139 S C -1.646 172.946 174.600 -0.012 0.000 1.274 139 S CA -1.180 57.004 58.200 -0.027 0.000 1.053 139 S CB 0.939 64.100 63.200 -0.064 0.000 0.919 139 S HN 0.366 nan 8.310 nan 0.000 0.490 140 P HA 0.101 nan 4.420 nan 0.000 0.219 140 P C 0.194 177.489 177.300 -0.009 0.000 1.150 140 P CA 0.806 63.902 63.100 -0.006 0.000 0.814 140 P CB -0.089 31.605 31.700 -0.011 0.000 0.787 141 I N -6.711 113.849 120.570 -0.017 0.000 3.074 141 I HA 0.491 4.664 4.170 0.005 0.000 0.310 141 I C -0.869 175.236 176.117 -0.020 0.000 1.153 141 I CA -1.326 59.967 61.300 -0.011 0.000 0.993 141 I CB 2.283 40.282 38.000 -0.003 0.000 1.237 141 I HN -0.477 nan 8.210 nan 0.000 0.443 142 S N 1.723 117.418 115.700 -0.010 0.000 2.531 142 S HA 0.748 5.221 4.470 0.005 0.000 0.279 142 S C 0.220 174.811 174.600 -0.015 0.000 1.305 142 S CA 0.373 58.563 58.200 -0.016 0.000 1.058 142 S CB 0.796 63.992 63.200 -0.008 0.000 0.899 142 S HN 1.134 nan 8.310 nan 0.000 0.493 143 G N 2.412 111.194 108.800 -0.030 0.000 2.323 143 G HA2 0.305 4.269 3.960 0.005 0.000 0.291 143 G HA3 0.305 4.269 3.960 0.005 0.000 0.291 143 G C -1.689 173.185 174.900 -0.043 0.000 1.278 143 G CA -1.069 44.015 45.100 -0.027 0.000 0.860 143 G HN 0.560 nan 8.290 nan 0.000 0.504 144 R N -0.319 120.158 120.500 -0.038 0.000 2.297 144 R HA 0.577 4.920 4.340 0.005 0.000 0.308 144 R C -0.398 175.861 176.300 -0.068 0.000 1.029 144 R CA -0.480 55.593 56.100 -0.044 0.000 0.929 144 R CB 1.649 31.934 30.300 -0.025 0.000 1.046 144 R HN 0.482 nan 8.270 nan 0.000 0.461 145 I N 1.969 122.478 120.570 -0.102 0.000 2.437 145 I HA 0.347 4.520 4.170 0.005 0.000 0.298 145 I C 0.681 176.769 176.117 -0.048 0.000 0.984 145 I CA -0.021 61.188 61.300 -0.151 0.000 1.214 145 I CB 1.515 39.267 38.000 -0.414 0.000 1.365 145 I HN 0.705 nan 8.210 nan 0.000 0.469 146 G N 6.048 114.841 108.800 -0.011 0.000 2.928 146 G HA2 0.320 4.283 3.960 0.005 0.000 0.163 146 G HA3 0.320 4.283 3.960 0.005 0.000 0.163 146 G C -0.223 174.762 174.900 0.143 0.000 1.573 146 G CA -0.630 44.502 45.100 0.053 0.000 1.084 146 G HN 0.576 nan 8.290 nan 0.000 0.569 147 R N -0.067 120.511 120.500 0.130 0.000 2.543 147 R HA 0.316 4.659 4.340 0.005 0.000 0.277 147 R C 0.111 176.551 176.300 0.233 0.000 1.074 147 R CA -0.009 56.187 56.100 0.160 0.000 1.076 147 R CB 0.917 31.276 30.300 0.098 0.000 0.993 147 R HN 0.331 nan 8.270 nan 0.000 0.459 148 S N 1.663 117.535 115.700 0.287 0.000 2.488 148 S HA 0.137 4.610 4.470 0.005 0.000 0.278 148 S C 1.055 175.772 174.600 0.195 0.000 1.259 148 S CA -0.333 58.074 58.200 0.345 0.000 1.061 148 S CB 0.901 64.266 63.200 0.274 0.000 0.910 148 S HN 0.710 nan 8.310 nan 0.000 0.491 149 A N 4.852 127.771 122.820 0.165 0.000 2.235 149 A HA 0.304 4.627 4.320 0.005 0.000 0.208 149 A C 0.433 178.054 177.584 0.062 0.000 1.172 149 A CA 0.245 52.334 52.037 0.086 0.000 0.786 149 A CB 0.106 19.140 19.000 0.057 0.000 0.804 149 A HN 0.609 nan 8.150 nan 0.000 0.479 150 V N 0.790 120.755 119.914 0.085 0.000 2.588 150 V HA 0.388 4.511 4.120 0.005 0.000 0.304 150 V C 0.378 176.518 176.094 0.077 0.000 1.042 150 V CA -0.246 62.076 62.300 0.037 0.000 0.877 150 V CB 1.929 33.716 31.823 -0.060 0.000 0.996 150 V HN 0.479 nan 8.190 nan 0.000 0.425 151 T N 1.241 115.821 114.554 0.045 0.000 2.847 151 T HA 0.506 4.859 4.350 0.005 0.000 0.279 151 T C 0.071 174.802 174.700 0.051 0.000 0.984 151 T CA -0.692 61.435 62.100 0.045 0.000 0.988 151 T CB 0.928 69.809 68.868 0.022 0.000 1.040 151 T HN 0.639 nan 8.240 nan 0.000 0.528 152 E N -0.087 120.139 120.200 0.044 0.000 2.437 152 E HA 0.336 4.690 4.350 0.005 0.000 0.263 152 E C 1.393 178.009 176.600 0.026 0.000 1.030 152 E CA 0.888 57.313 56.400 0.041 0.000 0.934 152 E CB -0.022 29.690 29.700 0.020 0.000 0.943 152 E HN 1.065 nan 8.360 nan 0.000 0.444 153 G N 1.385 110.202 108.800 0.027 0.000 2.212 153 G HA2 -0.350 3.613 3.960 0.005 0.000 0.266 153 G HA3 -0.350 3.613 3.960 0.005 0.000 0.266 153 G C 0.387 175.295 174.900 0.014 0.000 0.978 153 G CA 0.179 45.290 45.100 0.019 0.000 0.632 153 G HN 0.796 nan 8.290 nan 0.000 0.537 154 A N -0.422 122.405 122.820 0.012 0.000 2.332 154 A HA 0.728 5.051 4.320 0.005 0.000 0.258 154 A C 0.288 177.870 177.584 -0.004 0.000 1.087 154 A CA 0.227 52.264 52.037 0.000 0.000 0.802 154 A CB 0.767 19.763 19.000 -0.008 0.000 1.042 154 A HN 1.452 nan 8.150 nan 0.000 0.489 155 L N 2.256 123.475 121.223 -0.007 0.000 2.292 155 L HA 0.572 4.915 4.340 0.005 0.000 0.284 155 L C -0.009 176.847 176.870 -0.022 0.000 1.065 155 L CA 0.012 54.848 54.840 -0.007 0.000 0.806 155 L CB 1.219 43.276 42.059 -0.003 0.000 1.175 155 L HN 0.723 nan 8.230 nan 0.000 0.431 156 V N 1.180 121.079 119.914 -0.025 0.000 3.046 156 V HA 0.826 4.949 4.120 0.005 0.000 0.316 156 V C -0.367 175.712 176.094 -0.025 0.000 1.104 156 V CA -0.395 61.878 62.300 -0.044 0.000 1.006 156 V CB 1.974 33.744 31.823 -0.089 0.000 1.058 156 V HN 0.775 nan 8.190 nan 0.000 0.440 157 T N 2.294 116.828 114.554 -0.035 0.000 2.928 157 T HA 0.371 4.724 4.350 0.005 0.000 0.296 157 T C -0.414 174.260 174.700 -0.044 0.000 1.000 157 T CA -0.336 61.750 62.100 -0.024 0.000 0.989 157 T CB 1.061 69.918 68.868 -0.018 0.000 1.005 157 T HN 1.021 nan 8.240 nan 0.000 0.442 158 N N 1.864 120.537 118.700 -0.045 0.000 2.301 158 N HA 0.185 4.929 4.740 0.005 0.000 0.267 158 N C 1.366 176.841 175.510 -0.059 0.000 1.304 158 N CA 2.022 55.029 53.050 -0.071 0.000 0.851 158 N CB -0.092 38.360 38.487 -0.059 0.000 1.070 158 N HN 1.058 nan 8.380 nan 0.000 0.483 159 G N 1.977 110.734 108.800 -0.072 0.000 2.176 159 G HA2 -0.281 3.682 3.960 0.005 0.000 0.253 159 G HA3 -0.281 3.682 3.960 0.005 0.000 0.253 159 G C 0.072 174.944 174.900 -0.046 0.000 0.979 159 G CA 0.480 45.547 45.100 -0.056 0.000 0.641 159 G HN 0.947 nan 8.290 nan 0.000 0.530 160 Q N -0.338 119.432 119.800 -0.049 0.000 2.524 160 Q HA 0.648 4.992 4.340 0.005 0.000 0.246 160 Q C 1.661 177.638 176.000 -0.039 0.000 1.063 160 Q CA 0.452 56.231 55.803 -0.040 0.000 0.945 160 Q CB 0.756 29.468 28.738 -0.043 0.000 1.292 160 Q HN 0.852 nan 8.270 nan 0.000 0.518 161 A N 2.722 125.524 122.820 -0.030 0.000 1.854 161 A HA -0.103 4.220 4.320 0.005 0.000 0.214 161 A C 0.439 178.007 177.584 -0.026 0.000 1.192 161 A CA 1.133 53.154 52.037 -0.026 0.000 0.611 161 A CB -0.666 18.323 19.000 -0.019 0.000 0.832 161 A HN 0.875 nan 8.150 nan 0.000 0.442 162 N N 0.105 118.789 118.700 -0.025 0.000 2.514 162 N HA 0.474 5.218 4.740 0.005 0.000 0.277 162 N C -0.245 175.247 175.510 -0.030 0.000 1.126 162 N CA -0.076 52.961 53.050 -0.022 0.000 0.978 162 N CB 1.016 39.493 38.487 -0.016 0.000 1.106 162 N HN 0.471 nan 8.380 nan 0.000 0.461 163 A N 2.270 125.077 122.820 -0.021 0.000 2.445 163 A HA 0.091 4.415 4.320 0.005 0.000 0.242 163 A C 1.134 178.709 177.584 -0.014 0.000 1.075 163 A CA -0.108 51.916 52.037 -0.021 0.000 0.777 163 A CB 0.231 19.226 19.000 -0.008 0.000 1.013 163 A HN 0.822 nan 8.150 nan 0.000 0.493 164 M N 0.906 120.489 119.600 -0.028 0.000 2.200 164 M HA 0.121 4.604 4.480 0.005 0.000 0.265 164 M C 0.868 177.248 176.300 0.133 0.000 1.066 164 M CA 1.953 57.243 55.300 -0.017 0.000 1.127 164 M CB -0.147 32.323 32.600 -0.217 0.000 1.379 164 M HN 0.873 nan 8.290 nan 0.000 0.420 165 A N -1.234 121.662 122.820 0.126 0.000 2.536 165 A HA 0.719 5.042 4.320 0.005 0.000 0.293 165 A C -1.050 176.553 177.584 0.032 0.000 1.119 165 A CA -0.746 51.364 52.037 0.121 0.000 0.654 165 A CB 1.108 20.210 19.000 0.169 0.000 1.291 165 A HN 0.047 nan 8.150 nan 0.000 0.439 166 T N 0.530 115.079 114.554 -0.007 0.000 2.991 166 T HA 0.558 4.911 4.350 0.005 0.000 0.303 166 T C -1.173 173.492 174.700 -0.057 0.000 1.015 166 T CA -0.320 61.765 62.100 -0.025 0.000 1.007 166 T CB 1.338 70.201 68.868 -0.007 0.000 1.034 166 T HN 0.823 nan 8.240 nan 0.000 0.446 167 V N 3.803 123.679 119.914 -0.063 0.000 2.483 167 V HA 0.519 4.642 4.120 0.005 0.000 0.295 167 V C -0.235 175.838 176.094 -0.035 0.000 1.035 167 V CA -0.715 61.542 62.300 -0.072 0.000 0.896 167 V CB 1.687 33.458 31.823 -0.086 0.000 0.986 167 V HN 0.814 nan 8.190 nan 0.000 0.447 168 Q N 2.888 122.672 119.800 -0.026 0.000 2.309 168 Q HA 0.341 4.684 4.340 0.005 0.000 0.270 168 Q C -0.712 175.292 176.000 0.007 0.000 1.023 168 Q CA -0.387 55.414 55.803 -0.003 0.000 0.758 168 Q CB 2.564 31.301 28.738 -0.002 0.000 1.247 168 Q HN 0.753 nan 8.270 nan 0.000 0.455 169 Q N 4.063 123.884 119.800 0.034 0.000 2.300 169 Q HA 0.105 4.449 4.340 0.005 0.000 0.262 169 Q C -0.163 175.863 176.000 0.044 0.000 1.109 169 Q CA 0.209 56.041 55.803 0.048 0.000 0.905 169 Q CB 0.448 29.256 28.738 0.118 0.000 1.280 169 Q HN 0.746 nan 8.270 nan 0.000 0.426 170 L N 3.218 124.438 121.223 -0.005 0.000 2.664 170 L HA 0.079 4.422 4.340 0.005 0.000 0.233 170 L C 1.421 178.250 176.870 -0.069 0.000 1.113 170 L CA -0.163 54.664 54.840 -0.023 0.000 0.896 170 L CB 0.057 42.105 42.059 -0.018 0.000 1.163 170 L HN 0.680 nan 8.230 nan 0.000 0.497 171 D N 1.638 121.974 120.400 -0.107 0.000 2.128 171 D HA -0.004 4.639 4.640 0.005 0.000 0.213 171 D C -1.700 174.480 176.300 -0.201 0.000 0.983 171 D CA 0.273 54.203 54.000 -0.117 0.000 0.889 171 D CB -0.950 39.784 40.800 -0.110 0.000 1.018 171 D HN -0.002 nan 8.370 nan 0.000 0.448 172 P HA 0.183 nan 4.420 nan 0.000 0.267 172 P C -0.414 176.613 177.300 -0.454 0.000 1.205 172 P CA 0.271 63.029 63.100 -0.569 0.000 0.765 172 P CB 0.788 31.815 31.700 -1.122 0.000 0.828 173 I N 3.345 123.788 120.570 -0.212 0.000 2.693 173 I HA 0.393 4.566 4.170 0.005 0.000 0.303 173 I C -0.655 175.475 176.117 0.023 0.000 1.025 173 I CA -1.386 59.867 61.300 -0.078 0.000 1.086 173 I CB 1.583 39.566 38.000 -0.029 0.000 1.268 173 I HN 0.246 nan 8.210 nan 0.000 0.440 174 Y N 4.298 124.698 120.300 0.167 0.000 2.352 174 Y HA 0.287 4.841 4.550 0.007 0.000 0.326 174 Y C 0.810 176.768 175.900 0.096 0.000 1.166 174 Y CA -0.621 57.565 58.100 0.143 0.000 1.182 174 Y CB 1.906 40.428 38.460 0.104 0.000 1.216 174 Y HN 0.423 nan 8.280 nan 0.000 0.474 175 V N -1.954 118.148 119.914 0.313 0.000 2.806 175 V HA 0.265 4.388 4.120 0.005 0.000 0.239 175 V C -0.634 175.502 176.094 0.069 0.000 1.113 175 V CA 0.543 62.942 62.300 0.165 0.000 1.137 175 V CB 0.123 32.046 31.823 0.167 0.000 0.865 175 V HN 0.892 nan 8.190 nan 0.000 0.482 176 D N -0.310 120.110 120.400 0.033 0.000 4.370 176 D HA -0.079 4.564 4.640 0.005 0.000 0.238 176 D C -0.873 175.419 176.300 -0.013 0.000 1.104 176 D CA 0.821 54.804 54.000 -0.028 0.000 1.101 176 D CB -0.955 39.820 40.800 -0.042 0.000 0.749 176 D HN 0.454 nan 8.370 nan 0.000 0.351 177 V N 2.946 122.854 119.914 -0.010 0.000 2.350 177 V HA 0.464 4.587 4.120 0.005 0.000 0.285 177 V C 0.500 176.601 176.094 0.011 0.000 1.014 177 V CA -0.394 61.912 62.300 0.011 0.000 0.831 177 V CB 2.006 33.847 31.823 0.029 0.000 1.000 177 V HN 0.455 nan 8.190 nan 0.000 0.433 178 T N 5.855 120.417 114.554 0.013 0.000 2.728 178 T HA 0.488 4.842 4.350 0.005 0.000 0.296 178 T C -0.321 174.398 174.700 0.031 0.000 0.940 178 T CA -0.380 61.730 62.100 0.017 0.000 1.013 178 T CB 0.655 69.529 68.868 0.011 0.000 0.912 178 T HN 0.538 nan 8.240 nan 0.000 0.484 179 Q N 2.491 122.312 119.800 0.035 0.000 2.423 179 Q HA 0.404 4.747 4.340 0.005 0.000 0.278 179 Q C -2.741 173.279 176.000 0.033 0.000 1.097 179 Q CA -2.477 53.351 55.803 0.042 0.000 0.809 179 Q CB 2.214 30.987 28.738 0.058 0.000 1.391 179 Q HN 0.292 nan 8.270 nan 0.000 0.428 180 P HA -0.054 nan 4.420 nan 0.000 0.266 180 P C 0.586 177.899 177.300 0.022 0.000 1.193 180 P CA 0.480 63.593 63.100 0.022 0.000 0.770 180 P CB 0.582 32.294 31.700 0.020 0.000 0.836 181 S N 0.958 116.667 115.700 0.015 0.000 2.402 181 S HA -0.220 4.253 4.470 0.005 0.000 0.233 181 S C 1.682 176.285 174.600 0.005 0.000 1.030 181 S CA 2.085 60.291 58.200 0.010 0.000 1.003 181 S CB -1.847 61.356 63.200 0.005 0.000 0.813 181 S HN 0.635 nan 8.310 nan 0.000 0.477 182 T N 1.380 115.937 114.554 0.005 0.000 2.708 182 T HA 0.072 4.425 4.350 0.005 0.000 0.266 182 T C 2.077 176.778 174.700 0.002 0.000 1.037 182 T CA 1.107 63.207 62.100 0.000 0.000 1.146 182 T CB -1.008 67.862 68.868 0.002 0.000 0.865 182 T HN 0.547 nan 8.240 nan 0.000 0.435 183 A N 1.978 124.806 122.820 0.014 0.000 1.873 183 A HA -0.023 4.300 4.320 0.005 0.000 0.218 183 A C 2.357 179.954 177.584 0.022 0.000 1.193 183 A CA 1.865 53.916 52.037 0.024 0.000 0.629 183 A CB -1.160 17.864 19.000 0.040 0.000 0.826 183 A HN 0.451 nan 8.150 nan 0.000 0.447 184 L N -0.816 120.422 121.223 0.026 0.000 2.127 184 L HA -0.140 4.203 4.340 0.005 0.000 0.211 184 L C 2.154 178.991 176.870 -0.054 0.000 1.089 184 L CA 1.438 56.290 54.840 0.021 0.000 0.757 184 L CB -0.430 41.654 42.059 0.042 0.000 0.899 184 L HN 0.282 nan 8.230 nan 0.000 0.434 185 L N -0.330 120.867 121.223 -0.044 0.000 1.994 185 L HA -0.202 4.142 4.340 0.005 0.000 0.208 185 L C 2.722 179.543 176.870 -0.081 0.000 1.071 185 L CA 1.791 56.591 54.840 -0.066 0.000 0.745 185 L CB -1.420 40.616 42.059 -0.040 0.000 0.892 185 L HN 0.451 nan 8.230 nan 0.000 0.431 186 R N 0.255 120.725 120.500 -0.050 0.000 2.143 186 R HA -0.240 4.104 4.340 0.005 0.000 0.239 186 R C 2.341 178.597 176.300 -0.072 0.000 1.126 186 R CA 2.174 58.249 56.100 -0.042 0.000 0.927 186 R CB -0.579 29.714 30.300 -0.011 0.000 0.860 186 R HN 0.341 nan 8.270 nan 0.000 0.433 187 L N -0.052 121.123 121.223 -0.080 0.000 2.046 187 L HA -0.104 4.239 4.340 0.005 0.000 0.208 187 L C 2.935 179.577 176.870 -0.379 0.000 1.077 187 L CA 1.587 56.358 54.840 -0.116 0.000 0.747 187 L CB -0.484 41.593 42.059 0.029 0.000 0.896 187 L HN 0.185 nan 8.230 nan 0.000 0.432 188 R N 0.359 120.572 120.500 -0.478 0.000 2.081 188 R HA -0.093 4.250 4.340 0.005 0.000 0.235 188 R C 2.451 178.548 176.300 -0.340 0.000 1.131 188 R CA 1.365 57.090 56.100 -0.625 0.000 0.960 188 R CB -0.120 29.928 30.300 -0.419 0.000 0.856 188 R HN 0.191 nan 8.270 nan 0.000 0.436 189 R N 0.006 120.384 120.500 -0.202 0.000 2.073 189 R HA -0.055 4.288 4.340 0.005 0.000 0.229 189 R C 2.076 178.319 176.300 -0.096 0.000 1.120 189 R CA 1.649 57.676 56.100 -0.121 0.000 0.967 189 R CB -0.159 30.093 30.300 -0.080 0.000 0.862 189 R HN 0.381 nan 8.270 nan 0.000 0.436 190 E N 0.689 120.835 120.200 -0.090 0.000 2.209 190 E HA -0.219 4.135 4.350 0.005 0.000 0.196 190 E C 1.858 178.437 176.600 -0.034 0.000 0.993 190 E CA 0.859 57.231 56.400 -0.047 0.000 0.819 190 E CB -0.063 29.623 29.700 -0.024 0.000 0.745 190 E HN 0.142 nan 8.360 nan 0.000 0.477 191 L N 0.520 121.700 121.223 -0.072 0.000 2.044 191 L HA -0.024 4.319 4.340 0.005 0.000 0.205 191 L C 2.192 179.054 176.870 -0.013 0.000 1.075 191 L CA 1.774 56.604 54.840 -0.016 0.000 0.747 191 L CB -0.400 41.654 42.059 -0.007 0.000 0.903 191 L HN 0.005 nan 8.230 nan 0.000 0.435 192 A N -0.723 122.069 122.820 -0.045 0.000 1.873 192 A HA -0.202 4.121 4.320 0.005 0.000 0.215 192 A C 2.523 180.096 177.584 -0.017 0.000 1.186 192 A CA 1.938 53.958 52.037 -0.028 0.000 0.616 192 A CB -1.282 17.693 19.000 -0.042 0.000 0.823 192 A HN 0.644 nan 8.150 nan 0.000 0.442 193 S N -1.077 114.609 115.700 -0.023 0.000 2.374 193 S HA 0.147 4.620 4.470 0.005 0.000 0.227 193 S C 1.608 176.206 174.600 -0.004 0.000 1.037 193 S CA 2.160 60.351 58.200 -0.014 0.000 1.024 193 S CB -0.629 62.561 63.200 -0.016 0.000 0.861 193 S HN 2.099 nan 8.310 nan 0.000 0.456 194 G N -0.184 108.616 108.800 0.001 0.000 2.175 194 G HA2 -0.193 3.771 3.960 0.005 0.000 0.182 194 G HA3 -0.193 3.771 3.960 0.005 0.000 0.182 194 G C 0.560 175.469 174.900 0.015 0.000 1.003 194 G CA 0.379 45.486 45.100 0.011 0.000 0.666 194 G HN 0.528 nan 8.290 nan 0.000 0.506 195 Q N -0.511 119.297 119.800 0.013 0.000 2.167 195 Q HA 0.209 4.552 4.340 0.005 0.000 0.202 195 Q C 1.206 177.225 176.000 0.031 0.000 0.970 195 Q CA 0.823 56.636 55.803 0.018 0.000 0.855 195 Q CB 0.069 28.815 28.738 0.012 0.000 0.911 195 Q HN 0.644 nan 8.270 nan 0.000 0.438 196 L N 1.752 123.000 121.223 0.042 0.000 2.322 196 L HA 0.255 4.598 4.340 0.005 0.000 0.279 196 L C -0.063 176.845 176.870 0.063 0.000 1.036 196 L CA -0.879 54.000 54.840 0.066 0.000 0.807 196 L CB 1.329 43.452 42.059 0.106 0.000 1.226 196 L HN 0.140 nan 8.230 nan 0.000 0.433 197 E N 2.723 122.958 120.200 0.058 0.000 2.354 197 E HA 0.271 4.624 4.350 0.005 0.000 0.269 197 E C -0.731 175.903 176.600 0.055 0.000 1.036 197 E CA -0.794 55.635 56.400 0.048 0.000 0.876 197 E CB 0.849 30.571 29.700 0.037 0.000 1.009 197 E HN 0.409 nan 8.360 nan 0.000 0.416 198 R N 1.546 122.074 120.500 0.048 0.000 2.401 198 R HA 0.135 4.478 4.340 0.005 0.000 0.299 198 R C 0.498 176.814 176.300 0.027 0.000 1.064 198 R CA 0.312 56.441 56.100 0.048 0.000 1.000 198 R CB 0.982 31.307 30.300 0.042 0.000 0.973 198 R HN 0.809 nan 8.270 nan 0.000 0.438 199 A N 2.647 125.476 122.820 0.015 0.000 2.030 199 A HA 0.226 4.549 4.320 0.005 0.000 0.215 199 A C 0.945 178.523 177.584 -0.010 0.000 1.164 199 A CA 1.274 53.303 52.037 -0.014 0.000 0.697 199 A CB 0.318 19.287 19.000 -0.052 0.000 0.827 199 A HN 0.844 nan 8.150 nan 0.000 0.457 200 G N -1.326 107.478 108.800 0.007 0.000 2.356 200 G HA2 0.303 4.266 3.960 0.005 0.000 0.281 200 G HA3 0.303 4.266 3.960 0.005 0.000 0.281 200 G C -1.905 173.013 174.900 0.030 0.000 1.246 200 G CA -0.173 44.934 45.100 0.012 0.000 0.889 200 G HN -0.052 nan 8.290 nan 0.000 0.486 201 D N 1.188 121.605 120.400 0.029 0.000 2.401 201 D HA 0.128 4.772 4.640 0.005 0.000 0.254 201 D C 1.008 177.344 176.300 0.060 0.000 1.192 201 D CA 0.562 54.587 54.000 0.041 0.000 0.885 201 D CB 0.246 41.065 40.800 0.032 0.000 1.147 201 D HN 0.517 nan 8.370 nan 0.000 0.478 202 N N 1.434 120.191 118.700 0.096 0.000 2.741 202 N HA -0.236 4.507 4.740 0.005 0.000 0.251 202 N C -1.296 174.349 175.510 0.225 0.000 1.112 202 N CA 0.991 54.144 53.050 0.171 0.000 0.750 202 N CB -0.673 37.895 38.487 0.134 0.000 1.119 202 N HN 0.519 nan 8.380 nan 0.000 0.561 203 A N -0.695 122.199 122.820 0.125 0.000 2.539 203 A HA 0.851 5.174 4.320 0.005 0.000 0.296 203 A C -0.501 177.100 177.584 0.028 0.000 1.073 203 A CA 0.126 52.140 52.037 -0.038 0.000 0.700 203 A CB 1.758 20.678 19.000 -0.132 0.000 1.296 203 A HN 0.437 nan 8.150 nan 0.000 0.405 204 A N 1.306 124.093 122.820 -0.055 0.000 2.312 204 A HA 0.645 4.968 4.320 0.005 0.000 0.328 204 A C 0.064 177.622 177.584 -0.044 0.000 1.158 204 A CA -0.602 51.457 52.037 0.036 0.000 0.821 204 A CB 0.367 19.454 19.000 0.146 0.000 1.170 204 A HN 0.756 nan 8.150 nan 0.000 0.490 205 K N 0.290 120.686 120.400 -0.005 0.000 2.414 205 K HA 0.380 4.703 4.320 0.005 0.000 0.272 205 K C -0.124 176.480 176.600 0.006 0.000 0.993 205 K CA 0.147 56.425 56.287 -0.015 0.000 0.964 205 K CB 0.498 33.005 32.500 0.012 0.000 0.925 205 K HN 0.643 nan 8.250 nan 0.000 0.487 206 V N -2.143 117.777 119.914 0.010 0.000 3.202 206 V HA 0.634 4.758 4.120 0.005 0.000 0.306 206 V C -0.618 175.627 176.094 0.251 0.000 1.283 206 V CA -1.009 61.354 62.300 0.105 0.000 1.065 206 V CB 2.158 34.039 31.823 0.097 0.000 1.079 206 V HN 0.704 nan 8.190 nan 0.000 0.448 207 S N 0.165 116.075 115.700 0.350 0.000 2.651 207 S HA 0.913 5.386 4.470 0.005 0.000 0.279 207 S C -1.591 173.181 174.600 0.287 0.000 1.148 207 S CA -0.538 57.877 58.200 0.359 0.000 0.837 207 S CB 1.904 65.217 63.200 0.188 0.000 1.138 207 S HN 1.014 nan 8.310 nan 0.000 0.478 208 L N 2.292 123.564 121.223 0.082 0.000 2.408 208 L HA 0.654 4.997 4.340 0.005 0.000 0.268 208 L C -0.934 175.923 176.870 -0.021 0.000 0.986 208 L CA -0.249 54.509 54.840 -0.137 0.000 0.820 208 L CB 1.625 43.204 42.059 -0.800 0.000 1.303 208 L HN 0.638 nan 8.230 nan 0.000 0.411 209 K N 5.183 125.594 120.400 0.018 0.000 2.270 209 K HA 0.633 4.956 4.320 0.005 0.000 0.255 209 K C -1.347 175.290 176.600 0.062 0.000 0.936 209 K CA -0.642 55.679 56.287 0.056 0.000 0.809 209 K CB 1.259 33.806 32.500 0.077 0.000 1.131 209 K HN 0.694 nan 8.250 nan 0.000 0.427 210 L N 2.578 123.830 121.223 0.048 0.000 2.448 210 L HA 0.227 4.570 4.340 0.005 0.000 0.258 210 L C 1.743 178.666 176.870 0.088 0.000 1.104 210 L CA -0.302 54.559 54.840 0.036 0.000 0.800 210 L CB 0.837 42.908 42.059 0.021 0.000 1.241 210 L HN 0.872 nan 8.230 nan 0.000 0.472 211 E N 0.629 120.880 120.200 0.085 0.000 2.118 211 E HA -0.250 4.104 4.350 0.005 0.000 0.195 211 E C 0.757 177.403 176.600 0.077 0.000 0.992 211 E CA 1.647 58.113 56.400 0.110 0.000 0.804 211 E CB 0.121 29.895 29.700 0.122 0.000 0.741 211 E HN 0.738 nan 8.360 nan 0.000 0.458 212 D N -1.226 119.207 120.400 0.056 0.000 2.413 212 D HA 0.074 4.717 4.640 0.005 0.000 0.237 212 D C 1.155 177.475 176.300 0.032 0.000 1.171 212 D CA 0.584 54.607 54.000 0.037 0.000 0.839 212 D CB 0.013 40.832 40.800 0.032 0.000 0.950 212 D HN 0.356 nan 8.370 nan 0.000 0.499 213 G N 0.525 109.349 108.800 0.040 0.000 2.257 213 G HA2 -0.357 3.607 3.960 0.005 0.000 0.267 213 G HA3 -0.357 3.607 3.960 0.005 0.000 0.267 213 G C 0.565 175.481 174.900 0.027 0.000 0.984 213 G CA 0.761 45.876 45.100 0.025 0.000 0.626 213 G HN 0.838 nan 8.290 nan 0.000 0.540 214 S N 0.008 115.728 115.700 0.034 0.000 2.584 214 S HA 0.581 5.055 4.470 0.005 0.000 0.270 214 S C 0.059 174.686 174.600 0.045 0.000 1.346 214 S CA -0.218 58.002 58.200 0.034 0.000 1.018 214 S CB 1.658 64.879 63.200 0.036 0.000 0.899 214 S HN 0.329 nan 8.310 nan 0.000 0.542 215 Q N 1.313 121.138 119.800 0.042 0.000 2.303 215 Q HA 0.286 4.629 4.340 0.005 0.000 0.257 215 Q C -1.246 174.799 176.000 0.076 0.000 0.941 215 Q CA -0.413 55.421 55.803 0.052 0.000 0.931 215 Q CB 1.241 29.997 28.738 0.029 0.000 1.215 215 Q HN 0.803 nan 8.270 nan 0.000 0.437 216 Y N 5.326 125.589 120.300 -0.060 0.000 2.465 216 Y HA 0.129 4.682 4.550 0.004 0.000 0.331 216 Y C -1.478 174.398 175.900 -0.039 0.000 1.102 216 Y CA -1.724 56.329 58.100 -0.078 0.000 1.358 216 Y CB 0.844 39.197 38.460 -0.177 0.000 1.213 216 Y HN 0.497 nan 8.280 nan 0.000 0.525 217 P HA -0.080 nan 4.420 nan 0.000 0.228 217 P C 0.883 178.004 177.300 -0.298 0.000 1.151 217 P CA 1.362 64.267 63.100 -0.325 0.000 0.770 217 P CB 0.278 31.781 31.700 -0.328 0.000 0.786 218 L N -1.725 119.242 121.223 -0.426 0.000 2.362 218 L HA 0.198 4.541 4.340 0.005 0.000 0.204 218 L C 0.511 177.487 176.870 0.176 0.000 1.060 218 L CA -0.004 54.766 54.840 -0.117 0.000 0.827 218 L CB -0.222 41.751 42.059 -0.144 0.000 1.027 218 L HN -0.014 nan 8.230 nan 0.000 0.474 219 E N -0.130 120.333 120.200 0.438 0.000 7.527 219 E HA -0.079 4.274 4.350 0.005 0.000 0.372 219 E C -0.792 175.926 176.600 0.196 0.000 0.613 219 E CA 0.222 56.853 56.400 0.386 0.000 1.157 219 E CB -0.637 29.159 29.700 0.159 0.000 0.937 219 E HN 0.307 nan 8.360 nan 0.000 0.262 220 G N 3.601 112.292 108.800 -0.183 0.000 3.176 220 G HA2 0.773 4.736 3.960 0.005 0.000 0.272 220 G HA3 0.773 4.736 3.960 0.005 0.000 0.272 220 G C -1.058 173.584 174.900 -0.430 0.000 1.349 220 G CA -0.897 43.845 45.100 -0.598 0.000 0.953 220 G HN 0.444 nan 8.290 nan 0.000 0.559 221 R N -0.832 119.421 120.500 -0.411 0.000 2.474 221 R HA 0.560 4.903 4.340 0.005 0.000 0.295 221 R C -1.236 174.874 176.300 -0.317 0.000 0.980 221 R CA -0.694 55.243 56.100 -0.271 0.000 0.934 221 R CB 2.017 32.209 30.300 -0.179 0.000 1.101 221 R HN 0.272 nan 8.270 nan 0.000 0.469 222 L N 2.147 123.185 121.223 -0.308 0.000 2.277 222 L HA 0.286 4.629 4.340 0.005 0.000 0.284 222 L C -0.604 175.914 176.870 -0.587 0.000 1.028 222 L CA -0.015 54.596 54.840 -0.382 0.000 0.835 222 L CB 1.043 42.886 42.059 -0.360 0.000 1.215 222 L HN 0.557 nan 8.230 nan 0.000 0.425 223 E N 4.036 123.999 120.200 -0.395 0.000 2.283 223 E HA 0.145 4.498 4.350 0.005 0.000 0.278 223 E C -0.029 176.369 176.600 -0.337 0.000 1.027 223 E CA 0.024 56.237 56.400 -0.312 0.000 0.843 223 E CB 0.957 30.592 29.700 -0.109 0.000 1.062 223 E HN 0.615 nan 8.360 nan 0.000 0.401 224 F N 0.705 120.652 119.950 -0.004 0.000 2.789 224 F HA 0.018 4.549 4.527 0.006 0.000 0.300 224 F C 0.945 176.737 175.800 -0.014 0.000 1.132 224 F CA -0.231 57.765 58.000 -0.007 0.000 1.404 224 F CB 0.557 39.555 39.000 -0.003 0.000 1.114 224 F HN 0.239 nan 8.300 nan 0.000 0.584 225 S N 1.645 117.407 115.700 0.103 0.000 2.546 225 S HA -0.002 4.471 4.470 0.005 0.000 0.290 225 S C 0.066 174.677 174.600 0.017 0.000 1.262 225 S CA -0.416 57.812 58.200 0.046 0.000 1.083 225 S CB -0.227 62.977 63.200 0.007 0.000 0.859 225 S HN 0.281 nan 8.310 nan 0.000 0.495 226 E N 2.298 122.510 120.200 0.021 0.000 2.415 226 E HA 0.107 4.460 4.350 0.005 0.000 0.263 226 E C 0.258 176.837 176.600 -0.035 0.000 0.995 226 E CA -0.385 56.013 56.400 -0.002 0.000 0.915 226 E CB 0.297 29.999 29.700 0.004 0.000 0.951 226 E HN 0.225 nan 8.360 nan 0.000 0.449 227 V N 1.858 121.737 119.914 -0.058 0.000 2.922 227 V HA 0.091 4.214 4.120 0.005 0.000 0.242 227 V C 0.365 176.421 176.094 -0.063 0.000 1.094 227 V CA 1.112 63.362 62.300 -0.084 0.000 1.106 227 V CB -0.083 31.656 31.823 -0.140 0.000 0.799 227 V HN 0.846 nan 8.190 nan 0.000 0.474 228 S N -0.829 114.843 115.700 -0.048 0.000 2.537 228 S HA 0.720 5.194 4.470 0.005 0.000 0.270 228 S C -1.284 173.303 174.600 -0.022 0.000 1.142 228 S CA -0.636 57.543 58.200 -0.035 0.000 0.870 228 S CB 2.192 65.370 63.200 -0.038 0.000 1.112 228 S HN -0.049 nan 8.310 nan 0.000 0.466 229 V N 1.760 121.665 119.914 -0.016 0.000 2.487 229 V HA 0.488 4.611 4.120 0.005 0.000 0.298 229 V C -0.073 176.016 176.094 -0.008 0.000 1.028 229 V CA -0.658 61.637 62.300 -0.008 0.000 0.860 229 V CB 1.384 33.204 31.823 -0.006 0.000 0.991 229 V HN 1.048 nan 8.190 nan 0.000 0.427 230 D N 2.438 122.835 120.400 -0.005 0.000 2.382 230 D HA 0.060 4.703 4.640 0.005 0.000 0.240 230 D C 1.152 177.450 176.300 -0.003 0.000 1.146 230 D CA 0.236 54.233 54.000 -0.004 0.000 0.897 230 D CB 1.077 41.877 40.800 -0.001 0.000 1.197 230 D HN 0.751 nan 8.370 nan 0.000 0.432 231 E N 2.053 122.251 120.200 -0.004 0.000 1.998 231 E HA -0.138 4.215 4.350 0.005 0.000 0.196 231 E C 1.716 178.315 176.600 -0.001 0.000 1.003 231 E CA 1.256 57.654 56.400 -0.003 0.000 0.829 231 E CB -0.563 29.135 29.700 -0.004 0.000 0.777 231 E HN 0.640 nan 8.360 nan 0.000 0.460 232 G N 0.739 109.539 108.800 -0.000 0.000 2.771 232 G HA2 -0.212 3.751 3.960 0.005 0.000 0.214 232 G HA3 -0.212 3.751 3.960 0.005 0.000 0.214 232 G C 0.611 175.512 174.900 0.002 0.000 1.331 232 G CA 1.446 46.547 45.100 0.001 0.000 0.812 232 G HN 0.421 nan 8.290 nan 0.000 0.628 233 T N 0.789 115.345 114.554 0.003 0.000 2.937 233 T HA 0.366 4.719 4.350 0.005 0.000 0.316 233 T C 1.369 176.071 174.700 0.003 0.000 1.079 233 T CA 0.293 62.396 62.100 0.004 0.000 1.131 233 T CB 1.358 70.230 68.868 0.007 0.000 1.000 233 T HN 0.380 nan 8.240 nan 0.000 0.549 234 G N 1.408 110.211 108.800 0.004 0.000 3.279 234 G HA2 0.212 4.175 3.960 0.005 0.000 0.230 234 G HA3 0.212 4.175 3.960 0.005 0.000 0.230 234 G C 0.622 175.525 174.900 0.006 0.000 1.230 234 G CA -0.363 44.739 45.100 0.003 0.000 0.891 234 G HN 0.834 nan 8.290 nan 0.000 0.518 235 S N -0.341 115.363 115.700 0.007 0.000 2.564 235 S HA 0.515 4.989 4.470 0.005 0.000 0.278 235 S C -0.183 174.422 174.600 0.008 0.000 1.333 235 S CA -0.581 57.625 58.200 0.010 0.000 1.048 235 S CB 2.003 65.211 63.200 0.012 0.000 0.900 235 S HN 0.059 nan 8.310 nan 0.000 0.505 236 V N 2.764 122.686 119.914 0.013 0.000 2.513 236 V HA 0.455 4.578 4.120 0.005 0.000 0.299 236 V C 0.277 176.377 176.094 0.010 0.000 1.035 236 V CA -0.779 61.528 62.300 0.011 0.000 0.889 236 V CB 1.717 33.554 31.823 0.022 0.000 0.988 236 V HN 1.014 nan 8.190 nan 0.000 0.440 237 T N 6.324 120.874 114.554 -0.006 0.000 2.767 237 T HA 0.655 5.008 4.350 0.005 0.000 0.288 237 T C -0.024 174.659 174.700 -0.028 0.000 0.963 237 T CA -0.015 62.074 62.100 -0.020 0.000 1.019 237 T CB 0.498 69.343 68.868 -0.040 0.000 0.923 237 T HN 0.648 nan 8.240 nan 0.000 0.468 238 I N 0.530 121.087 120.570 -0.022 0.000 3.237 238 I HA 0.821 4.995 4.170 0.005 0.000 0.308 238 I C -0.426 175.640 176.117 -0.085 0.000 1.093 238 I CA -1.669 59.604 61.300 -0.045 0.000 1.001 238 I CB 1.817 39.817 38.000 -0.000 0.000 1.245 238 I HN 0.294 nan 8.210 nan 0.000 0.485 239 R N 1.349 121.778 120.500 -0.119 0.000 2.561 239 R HA 0.733 5.076 4.340 0.005 0.000 0.297 239 R C -0.958 175.310 176.300 -0.053 0.000 0.969 239 R CA -0.725 55.309 56.100 -0.109 0.000 0.879 239 R CB 2.178 32.302 30.300 -0.294 0.000 1.178 239 R HN 0.884 nan 8.270 nan 0.000 0.445 240 A N 2.382 125.212 122.820 0.017 0.000 2.302 240 A HA 0.526 4.850 4.320 0.005 0.000 0.285 240 A C -0.406 177.244 177.584 0.110 0.000 1.105 240 A CA -0.459 51.565 52.037 -0.022 0.000 0.816 240 A CB 0.895 19.891 19.000 -0.007 0.000 1.067 240 A HN 0.425 nan 8.150 nan 0.000 0.489 241 V N 2.065 121.930 119.914 -0.081 0.000 2.378 241 V HA 0.432 4.555 4.120 0.005 0.000 0.288 241 V C -0.996 174.879 176.094 -0.365 0.000 1.016 241 V CA -0.098 62.168 62.300 -0.058 0.000 0.840 241 V CB 0.418 32.240 31.823 -0.002 0.000 0.994 241 V HN 0.680 nan 8.190 nan 0.000 0.431 242 F N 5.408 125.342 119.950 -0.027 0.000 2.469 242 F HA 0.585 5.114 4.527 0.004 0.000 0.332 242 F C -2.124 173.652 175.800 -0.040 0.000 1.103 242 F CA -2.631 55.363 58.000 -0.011 0.000 0.979 242 F CB 1.995 40.980 39.000 -0.026 0.000 1.137 242 F HN 0.314 nan 8.300 nan 0.000 0.463 243 P HA 0.034 nan 4.420 nan 0.000 0.266 243 P C -0.540 176.881 177.300 0.202 0.000 1.195 243 P CA 0.201 63.364 63.100 0.106 0.000 0.768 243 P CB 0.472 32.229 31.700 0.095 0.000 0.838 244 N N 2.607 121.359 118.700 0.087 0.000 2.628 244 N HA 0.163 4.906 4.740 0.005 0.000 0.299 244 N C -1.940 173.599 175.510 0.048 0.000 1.834 244 N CA -1.639 51.474 53.050 0.106 0.000 0.871 244 N CB 0.188 38.692 38.487 0.027 0.000 1.377 244 N HN 0.138 nan 8.380 nan 0.000 0.493 245 P HA -0.026 nan 4.420 nan 0.000 0.226 245 P C -0.215 177.092 177.300 0.011 0.000 1.153 245 P CA 0.773 63.877 63.100 0.006 0.000 0.777 245 P CB 0.458 32.156 31.700 -0.003 0.000 0.794 246 N N 0.404 119.123 118.700 0.032 0.000 2.566 246 N HA 0.088 4.831 4.740 0.005 0.000 0.299 246 N C -0.069 175.460 175.510 0.032 0.000 1.277 246 N CA -0.396 52.670 53.050 0.027 0.000 0.965 246 N CB -0.101 38.403 38.487 0.028 0.000 1.142 246 N HN -0.142 nan 8.380 nan 0.000 0.596 247 N N 0.073 118.789 118.700 0.027 0.000 2.761 247 N HA 0.125 4.869 4.740 0.005 0.000 0.317 247 N C 0.131 175.655 175.510 0.024 0.000 1.546 247 N CA -0.049 53.013 53.050 0.020 0.000 1.015 247 N CB 0.386 38.877 38.487 0.007 0.000 1.343 247 N HN 0.405 nan 8.380 nan 0.000 0.504 248 E N -0.360 119.872 120.200 0.055 0.000 2.076 248 E HA 0.037 4.391 4.350 0.005 0.000 0.190 248 E C -0.053 176.553 176.600 0.009 0.000 0.979 248 E CA 0.670 57.109 56.400 0.065 0.000 0.807 248 E CB 0.364 30.165 29.700 0.167 0.000 0.761 248 E HN 0.401 nan 8.360 nan 0.000 0.454 249 L N 2.013 123.212 121.223 -0.040 0.000 2.312 249 L HA 0.383 4.726 4.340 0.005 0.000 0.281 249 L C -0.253 176.573 176.870 -0.073 0.000 1.070 249 L CA -0.308 54.459 54.840 -0.122 0.000 0.805 249 L CB 0.750 42.653 42.059 -0.260 0.000 1.174 249 L HN 0.030 nan 8.230 nan 0.000 0.434 250 L N 3.314 124.494 121.223 -0.072 0.000 2.371 250 L HA 0.541 4.885 4.340 0.005 0.000 0.262 250 L C -2.429 174.403 176.870 -0.064 0.000 1.006 250 L CA -2.080 52.730 54.840 -0.050 0.000 0.818 250 L CB 2.623 44.661 42.059 -0.035 0.000 1.354 250 L HN 0.307 nan 8.230 nan 0.000 0.415 251 P HA 0.132 nan 4.420 nan 0.000 0.267 251 P C 0.534 177.771 177.300 -0.104 0.000 1.200 251 P CA 0.556 63.618 63.100 -0.063 0.000 0.772 251 P CB 0.627 32.304 31.700 -0.037 0.000 0.855 252 G N 0.932 109.635 108.800 -0.161 0.000 2.131 252 G HA2 -0.241 3.723 3.960 0.005 0.000 0.223 252 G HA3 -0.241 3.723 3.960 0.005 0.000 0.223 252 G C -0.020 174.647 174.900 -0.388 0.000 0.990 252 G CA -0.417 44.525 45.100 -0.264 0.000 0.671 252 G HN 0.424 nan 8.290 nan 0.000 0.521 253 M N 0.240 119.661 119.600 -0.297 0.000 2.233 253 M HA 0.598 5.082 4.480 0.005 0.000 0.355 253 M C -0.092 176.024 176.300 -0.306 0.000 1.191 253 M CA -0.550 54.608 55.300 -0.236 0.000 1.101 253 M CB 0.688 33.215 32.600 -0.122 0.000 1.592 253 M HN 0.077 nan 8.290 nan 0.000 0.461 254 F N 3.060 122.970 119.950 -0.067 0.000 2.420 254 F HA 0.538 5.069 4.527 0.006 0.000 0.352 254 F C 0.355 176.076 175.800 -0.131 0.000 1.108 254 F CA -0.667 57.272 58.000 -0.101 0.000 1.162 254 F CB 0.366 39.319 39.000 -0.078 0.000 1.118 254 F HN 0.325 nan 8.300 nan 0.000 0.510 255 V N -0.362 119.516 119.914 -0.059 0.000 3.112 255 V HA 0.615 4.738 4.120 0.005 0.000 0.310 255 V C -1.283 174.607 176.094 -0.341 0.000 1.364 255 V CA -0.943 61.292 62.300 -0.108 0.000 1.058 255 V CB 2.593 34.346 31.823 -0.117 0.000 1.079 255 V HN 0.701 nan 8.190 nan 0.000 0.463 256 H N 0.444 119.522 119.070 0.014 0.000 2.924 256 H HA 0.720 5.279 4.556 0.005 0.000 0.333 256 H C -0.086 175.268 175.328 0.043 0.000 0.979 256 H CA 0.171 56.242 56.048 0.037 0.000 1.326 256 H CB 1.907 31.692 29.762 0.038 0.000 1.600 256 H HN 1.179 nan 8.280 nan 0.000 0.520 257 A N 3.360 126.279 122.820 0.166 0.000 2.425 257 A HA 0.251 4.574 4.320 0.005 0.000 0.249 257 A C 0.062 177.754 177.584 0.181 0.000 1.084 257 A CA -0.221 51.938 52.037 0.202 0.000 0.781 257 A CB 0.421 19.550 19.000 0.216 0.000 1.019 257 A HN 0.734 nan 8.150 nan 0.000 0.490 258 Q N 0.668 120.573 119.800 0.176 0.000 2.327 258 Q HA 0.521 4.865 4.340 0.005 0.000 0.270 258 Q C -1.449 174.624 176.000 0.123 0.000 1.022 258 Q CA -0.531 55.351 55.803 0.132 0.000 0.773 258 Q CB 2.097 30.902 28.738 0.113 0.000 1.251 258 Q HN 0.571 nan 8.270 nan 0.000 0.457 259 L N 2.728 124.013 121.223 0.104 0.000 2.341 259 L HA 0.489 4.832 4.340 0.005 0.000 0.278 259 L C -0.771 176.145 176.870 0.078 0.000 1.005 259 L CA -0.320 54.578 54.840 0.096 0.000 0.818 259 L CB 1.688 43.812 42.059 0.108 0.000 1.259 259 L HN 0.587 nan 8.230 nan 0.000 0.418 260 Q N 0.000 119.842 119.800 0.070 0.000 2.315 260 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 260 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 260 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481