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 4ake_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.131 176.300 -0.282 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.264 0.000 1.302 2 R N 4.790 125.103 120.500 -0.312 0.000 2.409 2 R HA 0.872 5.209 4.340 -0.006 0.000 0.313 2 R C -1.219 174.938 176.300 -0.239 0.000 0.953 2 R CA -0.462 55.321 56.100 -0.529 0.000 0.849 2 R CB 1.520 31.410 30.300 -0.683 0.000 1.171 2 R HN 0.736 nan 8.270 nan 0.000 0.458 3 I N 3.964 124.433 120.570 -0.168 0.000 2.545 3 I HA 0.434 4.600 4.170 -0.006 0.000 0.292 3 I C -0.430 175.707 176.117 0.034 0.000 1.040 3 I CA -0.783 60.496 61.300 -0.035 0.000 1.068 3 I CB 2.386 40.339 38.000 -0.077 0.000 1.251 3 I HN 0.421 nan 8.210 nan 0.000 0.424 4 I N 6.024 126.609 120.570 0.025 0.000 2.378 4 I HA 0.308 4.474 4.170 -0.006 0.000 0.291 4 I C -1.026 175.112 176.117 0.035 0.000 0.992 4 I CA -0.739 60.586 61.300 0.042 0.000 1.154 4 I CB 1.859 39.828 38.000 -0.053 0.000 1.315 4 I HN 0.276 nan 8.210 nan 0.000 0.448 5 L N 8.368 129.628 121.223 0.062 0.000 2.276 5 L HA 0.531 4.867 4.340 -0.006 0.000 0.286 5 L C -0.800 176.122 176.870 0.086 0.000 1.024 5 L CA -0.093 54.784 54.840 0.062 0.000 0.826 5 L CB 0.811 42.889 42.059 0.031 0.000 1.211 5 L HN 0.415 nan 8.230 nan 0.000 0.422 6 L N 4.366 125.665 121.223 0.126 0.000 2.344 6 L HA 0.980 5.316 4.340 -0.006 0.000 0.272 6 L C 0.316 177.305 176.870 0.198 0.000 1.035 6 L CA -0.688 54.258 54.840 0.177 0.000 0.807 6 L CB 1.839 44.034 42.059 0.226 0.000 1.237 6 L HN 0.739 nan 8.230 nan 0.000 0.442 7 G N 0.580 109.498 108.800 0.196 0.000 2.498 7 G HA2 0.495 4.451 3.960 -0.006 0.000 0.301 7 G HA3 0.495 4.451 3.960 -0.006 0.000 0.301 7 G C -1.381 173.409 174.900 -0.183 0.000 1.577 7 G CA -0.247 44.921 45.100 0.113 0.000 0.868 7 G HN 0.770 nan 8.290 nan 0.000 0.599 8 A N 2.407 124.979 122.820 -0.414 0.000 2.425 8 A HA 0.722 5.039 4.320 -0.006 0.000 0.242 8 A C -1.769 175.508 177.584 -0.512 0.000 1.077 8 A CA -0.888 50.532 52.037 -1.028 0.000 0.781 8 A CB -0.117 18.518 19.000 -0.608 0.000 1.020 8 A HN 0.511 nan 8.150 nan 0.000 0.494 9 P HA 0.244 nan 4.420 nan 0.000 0.271 9 P C 0.774 178.000 177.300 -0.122 0.000 1.233 9 P CA 1.352 64.326 63.100 -0.211 0.000 0.764 9 P CB 0.736 32.348 31.700 -0.147 0.000 0.825 10 G N 3.382 112.138 108.800 -0.072 0.000 2.238 10 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.217 10 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.217 10 G C 1.017 175.918 174.900 0.003 0.000 0.996 10 G CA 0.236 45.322 45.100 -0.022 0.000 0.632 10 G HN 0.652 nan 8.290 nan 0.000 0.503 11 A N 0.580 123.401 122.820 0.002 0.000 2.119 11 A HA 0.504 4.820 4.320 -0.006 0.000 0.217 11 A C 2.482 180.150 177.584 0.141 0.000 1.153 11 A CA 2.035 54.132 52.037 0.100 0.000 0.692 11 A CB -0.667 18.430 19.000 0.161 0.000 0.799 11 A HN 2.496 nan 8.150 nan 0.000 0.458 12 G N 0.301 109.092 108.800 -0.014 0.000 2.326 12 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.286 12 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.286 12 G C 0.560 175.177 174.900 -0.472 0.000 1.096 12 G CA 0.642 45.677 45.100 -0.109 0.000 1.003 12 G HN 0.875 nan 8.290 nan 0.000 0.503 13 K N -0.996 118.995 120.400 -0.682 0.000 2.296 13 K HA 0.179 4.495 4.320 -0.006 0.000 0.200 13 K C 2.426 178.632 176.600 -0.656 0.000 1.048 13 K CA 0.998 56.536 56.287 -1.249 0.000 0.966 13 K CB -0.092 32.005 32.500 -0.672 0.000 0.754 13 K HN 0.548 nan 8.250 nan 0.000 0.466 14 G N 2.153 110.741 108.800 -0.355 0.000 2.470 14 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.220 14 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.220 14 G C 1.650 176.459 174.900 -0.152 0.000 1.121 14 G CA 1.351 46.337 45.100 -0.191 0.000 0.766 14 G HN 0.550 nan 8.290 nan 0.000 0.553 15 T N -2.038 112.404 114.554 -0.186 0.000 2.849 15 T HA -0.143 4.204 4.350 -0.006 0.000 0.270 15 T C 2.104 176.794 174.700 -0.018 0.000 1.066 15 T CA 1.737 63.790 62.100 -0.079 0.000 1.130 15 T CB -0.102 68.748 68.868 -0.030 0.000 0.864 15 T HN 0.276 nan 8.240 nan 0.000 0.481 16 Q N -0.227 119.552 119.800 -0.036 0.000 2.282 16 Q HA 0.609 4.945 4.340 -0.006 0.000 0.206 16 Q C 2.065 178.147 176.000 0.137 0.000 0.878 16 Q CA 0.455 56.323 55.803 0.107 0.000 0.944 16 Q CB -0.141 28.703 28.738 0.177 0.000 1.100 16 Q HN 0.664 nan 8.270 nan 0.000 0.509 17 A N 0.160 123.002 122.820 0.038 0.000 1.858 17 A HA -0.242 4.074 4.320 -0.006 0.000 0.216 17 A C 1.898 179.514 177.584 0.053 0.000 1.190 17 A CA 1.461 53.517 52.037 0.032 0.000 0.617 17 A CB -0.385 18.611 19.000 -0.007 0.000 0.827 17 A HN 0.413 nan 8.150 nan 0.000 0.443 18 Q N -1.810 118.025 119.800 0.059 0.000 2.152 18 Q HA -0.220 4.117 4.340 -0.006 0.000 0.206 18 Q C 1.898 177.946 176.000 0.081 0.000 0.985 18 Q CA 1.815 57.653 55.803 0.057 0.000 0.863 18 Q CB -0.317 28.454 28.738 0.056 0.000 0.904 18 Q HN 0.768 nan 8.270 nan 0.000 0.422 19 F N 1.046 121.001 119.950 0.008 0.000 2.069 19 F HA -0.223 4.300 4.527 -0.007 0.000 0.298 19 F C 1.824 177.647 175.800 0.039 0.000 1.113 19 F CA 1.398 59.404 58.000 0.011 0.000 1.214 19 F CB -0.413 38.598 39.000 0.017 0.000 0.978 19 F HN -0.034 nan 8.300 nan 0.000 0.474 20 I N 0.098 120.508 120.570 -0.267 0.000 2.163 20 I HA -0.386 3.780 4.170 -0.006 0.000 0.243 20 I C 2.533 178.606 176.117 -0.073 0.000 1.085 20 I CA 1.976 63.146 61.300 -0.216 0.000 1.347 20 I CB -0.525 37.459 38.000 -0.027 0.000 1.044 20 I HN 0.239 nan 8.210 nan 0.000 0.408 21 M N -0.037 119.537 119.600 -0.044 0.000 2.080 21 M HA -0.260 4.216 4.480 -0.006 0.000 0.260 21 M C 2.309 178.564 176.300 -0.074 0.000 1.068 21 M CA 1.915 57.205 55.300 -0.017 0.000 1.109 21 M CB -0.477 32.123 32.600 -0.001 0.000 1.342 21 M HN 0.151 nan 8.290 nan 0.000 0.405 22 E N 0.333 120.465 120.200 -0.113 0.000 2.204 22 E HA -0.220 4.126 4.350 -0.006 0.000 0.195 22 E C 1.852 178.301 176.600 -0.252 0.000 0.990 22 E CA 1.198 57.520 56.400 -0.130 0.000 0.821 22 E CB 0.188 29.850 29.700 -0.064 0.000 0.750 22 E HN 0.113 nan 8.360 nan 0.000 0.477 23 K N -0.962 119.152 120.400 -0.477 0.000 2.186 23 K HA -0.023 4.293 4.320 -0.006 0.000 0.202 23 K C 0.799 176.820 176.600 -0.964 0.000 1.052 23 K CA 1.096 56.912 56.287 -0.785 0.000 0.965 23 K CB 0.064 31.822 32.500 -1.237 0.000 0.746 23 K HN 0.234 nan 8.250 nan 0.000 0.457 24 Y N -1.373 118.810 120.300 -0.195 0.000 2.442 24 Y HA 0.319 4.866 4.550 -0.006 0.000 0.250 24 Y C 0.915 176.765 175.900 -0.082 0.000 1.113 24 Y CA -0.070 57.953 58.100 -0.128 0.000 1.273 24 Y CB 0.723 39.102 38.460 -0.136 0.000 1.138 24 Y HN 0.078 nan 8.280 nan 0.000 0.522 25 G N 2.250 111.040 108.800 -0.017 0.000 2.324 25 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.292 25 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.292 25 G C -0.119 174.805 174.900 0.040 0.000 1.079 25 G CA 0.491 45.591 45.100 0.001 0.000 1.026 25 G HN 0.520 nan 8.290 nan 0.000 0.506 26 I N -2.565 118.038 120.570 0.056 0.000 2.828 26 I HA 0.887 5.054 4.170 -0.006 0.000 0.302 26 I C -2.589 173.570 176.117 0.070 0.000 1.101 26 I CA -3.122 58.223 61.300 0.076 0.000 1.031 26 I CB 2.799 40.848 38.000 0.082 0.000 1.231 26 I HN -0.006 nan 8.210 nan 0.000 0.427 27 P HA 0.240 nan 4.420 nan 0.000 0.283 27 P C -1.649 175.701 177.300 0.083 0.000 1.271 27 P CA -0.480 62.660 63.100 0.068 0.000 0.841 27 P CB 1.581 33.315 31.700 0.057 0.000 1.122 28 Q N 1.264 121.095 119.800 0.052 0.000 2.303 28 Q HA 0.458 4.794 4.340 -0.006 0.000 0.257 28 Q C -1.009 175.009 176.000 0.031 0.000 0.941 28 Q CA -0.521 55.312 55.803 0.050 0.000 0.931 28 Q CB 0.305 29.060 28.738 0.028 0.000 1.215 28 Q HN 0.388 nan 8.270 nan 0.000 0.437 29 I N 2.940 123.530 120.570 0.034 0.000 2.404 29 I HA 0.360 4.527 4.170 -0.006 0.000 0.293 29 I C -0.353 175.762 176.117 -0.003 0.000 0.992 29 I CA -0.549 60.742 61.300 -0.016 0.000 1.149 29 I CB 2.009 39.961 38.000 -0.080 0.000 1.315 29 I HN 0.621 nan 8.210 nan 0.000 0.446 30 S N 1.841 117.525 115.700 -0.025 0.000 2.549 30 S HA 0.301 4.768 4.470 -0.006 0.000 0.280 30 S C 0.697 175.258 174.600 -0.064 0.000 1.109 30 S CA -0.097 58.095 58.200 -0.013 0.000 0.905 30 S CB 1.751 64.952 63.200 0.000 0.000 1.081 30 S HN 0.785 nan 8.310 nan 0.000 0.477 31 T N 0.354 114.854 114.554 -0.090 0.000 2.833 31 T HA 0.017 4.364 4.350 -0.006 0.000 0.269 31 T C 1.948 176.586 174.700 -0.103 0.000 1.054 31 T CA 1.568 63.569 62.100 -0.165 0.000 1.135 31 T CB -1.206 67.500 68.868 -0.269 0.000 0.869 31 T HN 0.956 nan 8.240 nan 0.000 0.466 32 G N 1.218 109.985 108.800 -0.056 0.000 2.408 32 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.217 32 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.217 32 G C 1.381 176.255 174.900 -0.044 0.000 1.150 32 G CA 0.809 45.885 45.100 -0.041 0.000 0.776 32 G HN 0.447 nan 8.290 nan 0.000 0.542 33 D N -0.014 120.359 120.400 -0.044 0.000 2.123 33 D HA -0.055 4.582 4.640 -0.006 0.000 0.200 33 D C 2.340 178.609 176.300 -0.053 0.000 0.976 33 D CA 0.603 54.578 54.000 -0.041 0.000 0.831 33 D CB -0.285 40.494 40.800 -0.034 0.000 0.974 33 D HN 0.270 nan 8.370 nan 0.000 0.469 34 M N 0.216 119.772 119.600 -0.073 0.000 2.086 34 M HA -0.150 4.327 4.480 -0.006 0.000 0.261 34 M C 2.100 178.352 176.300 -0.081 0.000 1.067 34 M CA 1.148 56.395 55.300 -0.088 0.000 1.116 34 M CB -0.001 32.522 32.600 -0.128 0.000 1.348 34 M HN -0.015 nan 8.290 nan 0.000 0.407 35 L N -0.234 120.940 121.223 -0.083 0.000 1.970 35 L HA -0.265 4.071 4.340 -0.006 0.000 0.212 35 L C 2.485 179.325 176.870 -0.051 0.000 1.071 35 L CA 1.606 56.405 54.840 -0.070 0.000 0.751 35 L CB -0.578 41.442 42.059 -0.065 0.000 0.889 35 L HN 0.291 nan 8.230 nan 0.000 0.432 36 R N -0.504 119.970 120.500 -0.044 0.000 2.261 36 R HA -0.162 4.175 4.340 -0.006 0.000 0.236 36 R C 1.858 178.138 176.300 -0.032 0.000 1.141 36 R CA 1.041 57.121 56.100 -0.033 0.000 1.001 36 R CB -0.309 29.974 30.300 -0.028 0.000 0.866 36 R HN 0.405 nan 8.270 nan 0.000 0.468 37 A N 0.051 122.848 122.820 -0.039 0.000 2.169 37 A HA 0.281 4.597 4.320 -0.006 0.000 0.210 37 A C 2.043 179.606 177.584 -0.036 0.000 1.168 37 A CA 0.594 52.610 52.037 -0.035 0.000 0.813 37 A CB 0.175 19.152 19.000 -0.039 0.000 0.861 37 A HN 0.286 nan 8.150 nan 0.000 0.481 38 A N -0.316 122.479 122.820 -0.041 0.000 1.898 38 A HA 0.158 4.474 4.320 -0.006 0.000 0.214 38 A C 2.088 179.653 177.584 -0.031 0.000 1.183 38 A CA 1.400 53.413 52.037 -0.040 0.000 0.622 38 A CB -0.772 18.200 19.000 -0.048 0.000 0.824 38 A HN 0.246 nan 8.150 nan 0.000 0.444 39 V N 0.964 120.860 119.914 -0.030 0.000 2.219 39 V HA -0.354 3.762 4.120 -0.006 0.000 0.248 39 V C 2.576 178.657 176.094 -0.021 0.000 1.053 39 V CA 2.607 64.893 62.300 -0.024 0.000 1.009 39 V CB -0.740 31.069 31.823 -0.023 0.000 0.636 39 V HN 0.764 nan 8.190 nan 0.000 0.445 40 K N 0.165 120.553 120.400 -0.020 0.000 2.001 40 K HA -0.230 4.086 4.320 -0.006 0.000 0.223 40 K C 1.262 177.852 176.600 -0.017 0.000 1.055 40 K CA 2.287 58.564 56.287 -0.017 0.000 0.965 40 K CB -0.479 32.010 32.500 -0.018 0.000 0.730 40 K HN 0.429 nan 8.250 nan 0.000 0.449 41 S N 1.301 116.990 115.700 -0.019 0.000 4.120 41 S HA 0.159 4.625 4.470 -0.006 0.000 0.215 41 S C -0.079 174.511 174.600 -0.018 0.000 1.347 41 S CA 0.079 58.269 58.200 -0.017 0.000 0.889 41 S CB 0.167 63.356 63.200 -0.019 0.000 1.585 41 S HN 0.506 nan 8.310 nan 0.000 0.447 42 G N 3.242 112.033 108.800 -0.015 0.000 2.459 42 G HA2 0.034 3.991 3.960 -0.006 0.000 0.290 42 G HA3 0.034 3.991 3.960 -0.006 0.000 0.290 42 G C 0.400 175.292 174.900 -0.014 0.000 0.646 42 G CA -0.145 44.947 45.100 -0.015 0.000 2.078 42 G HN 0.599 nan 8.290 nan 0.000 0.508 43 S N 0.622 116.312 115.700 -0.017 0.000 2.722 43 S HA 0.463 4.930 4.470 -0.006 0.000 0.292 43 S C 1.121 175.711 174.600 -0.017 0.000 1.135 43 S CA -0.354 57.836 58.200 -0.017 0.000 1.003 43 S CB 1.961 65.149 63.200 -0.020 0.000 1.067 43 S HN 0.429 nan 8.310 nan 0.000 0.546 44 E N 0.421 120.612 120.200 -0.015 0.000 2.048 44 E HA -0.184 4.163 4.350 -0.006 0.000 0.202 44 E C 1.601 178.191 176.600 -0.017 0.000 1.021 44 E CA 1.650 58.041 56.400 -0.014 0.000 0.825 44 E CB -0.490 29.203 29.700 -0.012 0.000 0.756 44 E HN 0.595 nan 8.360 nan 0.000 0.454 45 L N 0.118 121.329 121.223 -0.021 0.000 2.083 45 L HA -0.032 4.304 4.340 -0.006 0.000 0.209 45 L C 2.493 179.346 176.870 -0.028 0.000 1.083 45 L CA 1.834 56.658 54.840 -0.025 0.000 0.752 45 L CB -1.758 40.282 42.059 -0.031 0.000 0.899 45 L HN 0.435 nan 8.230 nan 0.000 0.433 46 G N -0.089 108.695 108.800 -0.028 0.000 2.422 46 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.218 46 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.218 46 G C 1.740 176.626 174.900 -0.023 0.000 1.146 46 G CA 0.316 45.399 45.100 -0.028 0.000 0.769 46 G HN 0.287 nan 8.290 nan 0.000 0.547 47 K N 0.317 120.706 120.400 -0.019 0.000 2.062 47 K HA -0.033 4.283 4.320 -0.006 0.000 0.205 47 K C 2.579 179.170 176.600 -0.016 0.000 1.051 47 K CA 0.947 57.224 56.287 -0.016 0.000 0.941 47 K CB -0.453 32.039 32.500 -0.014 0.000 0.719 47 K HN 0.395 nan 8.250 nan 0.000 0.440 48 Q N 0.385 120.175 119.800 -0.017 0.000 2.096 48 Q HA -0.121 4.216 4.340 -0.006 0.000 0.204 48 Q C 2.116 178.105 176.000 -0.018 0.000 0.982 48 Q CA 1.773 57.566 55.803 -0.016 0.000 0.850 48 Q CB -0.205 28.522 28.738 -0.017 0.000 0.901 48 Q HN 0.368 nan 8.270 nan 0.000 0.422 49 A N 0.934 123.740 122.820 -0.023 0.000 2.014 49 A HA -0.157 4.159 4.320 -0.006 0.000 0.218 49 A C 1.937 179.507 177.584 -0.023 0.000 1.163 49 A CA 1.239 53.260 52.037 -0.026 0.000 0.652 49 A CB -0.291 18.687 19.000 -0.036 0.000 0.808 49 A HN 0.211 nan 8.150 nan 0.000 0.449 50 K N -0.112 120.276 120.400 -0.021 0.000 2.057 50 K HA -0.179 4.137 4.320 -0.006 0.000 0.206 50 K C 1.274 177.865 176.600 -0.014 0.000 1.050 50 K CA 1.642 57.918 56.287 -0.018 0.000 0.935 50 K CB -0.213 32.277 32.500 -0.016 0.000 0.715 50 K HN 0.406 nan 8.250 nan 0.000 0.439 51 D N 0.884 121.276 120.400 -0.013 0.000 2.097 51 D HA -0.159 4.477 4.640 -0.006 0.000 0.195 51 D C 2.067 178.361 176.300 -0.010 0.000 0.989 51 D CA 1.286 55.279 54.000 -0.011 0.000 0.827 51 D CB -0.098 40.696 40.800 -0.010 0.000 0.966 51 D HN 0.288 nan 8.370 nan 0.000 0.456 52 I N 0.856 121.419 120.570 -0.012 0.000 2.127 52 I HA -0.307 3.860 4.170 -0.006 0.000 0.241 52 I C 2.689 178.800 176.117 -0.010 0.000 1.075 52 I CA 1.052 62.345 61.300 -0.011 0.000 1.334 52 I CB -0.178 37.814 38.000 -0.013 0.000 1.040 52 I HN -0.009 nan 8.210 nan 0.000 0.405 53 M N -0.000 119.592 119.600 -0.013 0.000 2.065 53 M HA -0.257 4.219 4.480 -0.006 0.000 0.259 53 M C 1.845 178.140 176.300 -0.009 0.000 1.069 53 M CA 1.896 57.189 55.300 -0.012 0.000 1.110 53 M CB -0.631 31.960 32.600 -0.015 0.000 1.328 53 M HN 0.162 nan 8.290 nan 0.000 0.405 54 D N 0.561 120.955 120.400 -0.010 0.000 2.182 54 D HA -0.105 4.531 4.640 -0.006 0.000 0.201 54 D C 1.638 177.934 176.300 -0.006 0.000 0.986 54 D CA 1.509 55.504 54.000 -0.008 0.000 0.847 54 D CB -0.149 40.647 40.800 -0.008 0.000 0.942 54 D HN 0.367 nan 8.370 nan 0.000 0.467 55 A N -0.501 122.315 122.820 -0.006 0.000 2.238 55 A HA 0.428 4.744 4.320 -0.006 0.000 0.208 55 A C 1.709 179.291 177.584 -0.004 0.000 1.177 55 A CA 0.848 52.882 52.037 -0.005 0.000 0.804 55 A CB -0.386 18.611 19.000 -0.005 0.000 0.823 55 A HN 0.227 nan 8.150 nan 0.000 0.482 56 G N -0.293 108.504 108.800 -0.004 0.000 2.198 56 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.260 56 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.260 56 G C 0.136 175.035 174.900 -0.002 0.000 1.025 56 G CA 0.784 45.882 45.100 -0.003 0.000 0.769 56 G HN 0.602 nan 8.290 nan 0.000 0.507 57 K N -0.970 119.428 120.400 -0.003 0.000 2.095 57 K HA 0.668 4.984 4.320 -0.006 0.000 0.252 57 K C -0.053 176.545 176.600 -0.003 0.000 0.977 57 K CA -1.100 55.186 56.287 -0.003 0.000 0.900 57 K CB 1.404 33.902 32.500 -0.003 0.000 1.060 57 K HN 0.053 nan 8.250 nan 0.000 0.449 58 L N 2.292 123.515 121.223 -0.001 0.000 2.312 58 L HA 0.207 4.543 4.340 -0.006 0.000 0.281 58 L C -0.804 176.065 176.870 -0.002 0.000 1.070 58 L CA -0.347 54.493 54.840 0.001 0.000 0.805 58 L CB 1.565 43.627 42.059 0.006 0.000 1.174 58 L HN 0.295 nan 8.230 nan 0.000 0.434 59 V N 3.674 123.585 119.914 -0.006 0.000 2.521 59 V HA 0.194 4.310 4.120 -0.006 0.000 0.286 59 V C 0.706 176.799 176.094 -0.003 0.000 1.034 59 V CA -0.328 61.965 62.300 -0.012 0.000 1.045 59 V CB 0.495 32.302 31.823 -0.027 0.000 0.974 59 V HN 0.955 nan 8.190 nan 0.000 0.480 60 T N 0.921 115.474 114.554 -0.002 0.000 2.899 60 T HA 0.131 4.477 4.350 -0.006 0.000 0.295 60 T C 0.838 175.547 174.700 0.015 0.000 1.033 60 T CA -0.642 61.462 62.100 0.008 0.000 1.084 60 T CB 0.845 69.716 68.868 0.004 0.000 0.979 60 T HN 0.607 nan 8.240 nan 0.000 0.532 61 D N 1.296 121.717 120.400 0.036 0.000 2.172 61 D HA -0.123 4.514 4.640 -0.006 0.000 0.196 61 D C 1.893 178.222 176.300 0.048 0.000 0.999 61 D CA 1.486 55.527 54.000 0.068 0.000 0.856 61 D CB -0.182 40.660 40.800 0.070 0.000 0.934 61 D HN 0.748 nan 8.370 nan 0.000 0.453 62 E N 0.360 120.575 120.200 0.026 0.000 2.085 62 E HA -0.110 4.236 4.350 -0.006 0.000 0.194 62 E C 2.186 178.787 176.600 0.001 0.000 0.994 62 E CA 0.329 56.739 56.400 0.015 0.000 0.801 62 E CB -0.328 29.377 29.700 0.009 0.000 0.743 62 E HN 0.267 nan 8.360 nan 0.000 0.453 63 L N -0.011 121.206 121.223 -0.010 0.000 2.109 63 L HA -0.110 4.226 4.340 -0.006 0.000 0.207 63 L C 1.940 178.778 176.870 -0.053 0.000 1.086 63 L CA 0.568 55.392 54.840 -0.027 0.000 0.760 63 L CB 0.071 42.114 42.059 -0.027 0.000 0.910 63 L HN 0.072 nan 8.230 nan 0.000 0.437 64 V N -0.174 119.703 119.914 -0.062 0.000 2.295 64 V HA -0.300 3.816 4.120 -0.006 0.000 0.246 64 V C 2.316 178.324 176.094 -0.143 0.000 1.049 64 V CA 1.659 63.873 62.300 -0.143 0.000 1.024 64 V CB -0.425 31.285 31.823 -0.187 0.000 0.648 64 V HN 0.300 nan 8.190 nan 0.000 0.447 65 I N 0.798 121.348 120.570 -0.033 0.000 2.361 65 I HA -0.180 3.987 4.170 -0.006 0.000 0.251 65 I C 2.476 178.581 176.117 -0.020 0.000 1.133 65 I CA 1.526 62.835 61.300 0.015 0.000 1.413 65 I CB -0.768 37.281 38.000 0.082 0.000 1.073 65 I HN 0.212 nan 8.210 nan 0.000 0.424 66 A N -0.097 122.705 122.820 -0.030 0.000 1.930 66 A HA -0.110 4.206 4.320 -0.006 0.000 0.217 66 A C 2.269 179.819 177.584 -0.056 0.000 1.175 66 A CA 1.270 53.287 52.037 -0.032 0.000 0.627 66 A CB -0.746 18.238 19.000 -0.026 0.000 0.815 66 A HN 0.399 nan 8.150 nan 0.000 0.443 67 L N -0.550 120.623 121.223 -0.084 0.000 2.156 67 L HA -0.101 4.235 4.340 -0.006 0.000 0.208 67 L C 2.367 179.161 176.870 -0.126 0.000 1.095 67 L CA 0.713 55.492 54.840 -0.102 0.000 0.770 67 L CB -0.489 41.495 42.059 -0.124 0.000 0.914 67 L HN 0.230 nan 8.230 nan 0.000 0.439 68 V N -0.068 119.759 119.914 -0.146 0.000 2.453 68 V HA -0.233 3.884 4.120 -0.006 0.000 0.247 68 V C 2.491 178.504 176.094 -0.135 0.000 1.048 68 V CA 1.542 63.740 62.300 -0.171 0.000 1.049 68 V CB -0.382 31.352 31.823 -0.147 0.000 0.672 68 V HN 0.380 nan 8.190 nan 0.000 0.457 69 K N 0.079 120.434 120.400 -0.074 0.000 2.103 69 K HA -0.190 4.126 4.320 -0.006 0.000 0.204 69 K C 2.236 178.807 176.600 -0.048 0.000 1.052 69 K CA 1.517 57.779 56.287 -0.042 0.000 0.945 69 K CB -0.030 32.464 32.500 -0.010 0.000 0.722 69 K HN 0.584 nan 8.250 nan 0.000 0.443 70 E N 0.433 120.600 120.200 -0.054 0.000 2.017 70 E HA -0.282 4.064 4.350 -0.006 0.000 0.193 70 E C 2.094 178.657 176.600 -0.062 0.000 0.997 70 E CA 1.206 57.578 56.400 -0.048 0.000 0.804 70 E CB -0.065 29.606 29.700 -0.049 0.000 0.757 70 E HN 0.051 nan 8.360 nan 0.000 0.448 71 R N 1.486 121.930 120.500 -0.092 0.000 2.097 71 R HA -0.169 4.167 4.340 -0.006 0.000 0.236 71 R C 2.505 178.734 176.300 -0.118 0.000 1.135 71 R CA 2.237 58.271 56.100 -0.109 0.000 0.934 71 R CB -1.052 29.159 30.300 -0.149 0.000 0.846 71 R HN 0.549 nan 8.270 nan 0.000 0.431 72 I N -1.860 118.603 120.570 -0.179 0.000 3.241 72 I HA 0.111 4.277 4.170 -0.006 0.000 0.280 72 I C 1.421 177.526 176.117 -0.020 0.000 1.320 72 I CA 1.303 62.501 61.300 -0.171 0.000 1.413 72 I CB -0.299 37.475 38.000 -0.377 0.000 1.060 72 I HN 0.180 nan 8.210 nan 0.000 0.500 73 A N 0.325 123.131 122.820 -0.023 0.000 2.178 73 A HA 0.138 4.455 4.320 -0.006 0.000 0.211 73 A C 1.230 178.819 177.584 0.008 0.000 1.157 73 A CA -0.020 52.020 52.037 0.006 0.000 0.780 73 A CB -0.220 18.779 19.000 -0.002 0.000 0.828 73 A HN 0.599 nan 8.150 nan 0.000 0.476 74 Q N 0.013 119.811 119.800 -0.004 0.000 2.392 74 Q HA 0.115 4.451 4.340 -0.006 0.000 0.262 74 Q C 0.235 176.247 176.000 0.020 0.000 1.003 74 Q CA -0.062 55.742 55.803 0.001 0.000 0.888 74 Q CB 0.462 29.194 28.738 -0.011 0.000 1.260 74 Q HN 0.488 nan 8.270 nan 0.000 0.435 75 E N 1.056 121.267 120.200 0.019 0.000 2.268 75 E HA -0.200 4.146 4.350 -0.006 0.000 0.195 75 E C 1.008 177.628 176.600 0.033 0.000 0.995 75 E CA 1.181 57.596 56.400 0.026 0.000 0.836 75 E CB 0.072 29.783 29.700 0.018 0.000 0.763 75 E HN 0.602 nan 8.360 nan 0.000 0.491 76 D N -0.274 120.144 120.400 0.030 0.000 2.348 76 D HA -0.111 4.526 4.640 -0.006 0.000 0.216 76 D C 0.688 177.026 176.300 0.063 0.000 0.970 76 D CA 0.409 54.431 54.000 0.036 0.000 0.889 76 D CB -0.391 40.423 40.800 0.024 0.000 0.912 76 D HN 0.175 nan 8.370 nan 0.000 0.524 77 C N 0.645 119.995 119.300 0.082 0.000 2.589 77 C HA 0.352 4.808 4.460 -0.006 0.000 0.307 77 C C 2.044 177.120 174.990 0.145 0.000 1.328 77 C CA -0.815 58.296 59.018 0.155 0.000 1.742 77 C CB -1.645 26.209 27.740 0.189 0.000 2.037 77 C HN 0.303 nan 8.230 nan 0.000 0.592 78 R N 1.671 122.223 120.500 0.088 0.000 2.237 78 R HA -0.017 4.319 4.340 -0.006 0.000 0.219 78 R C 1.423 177.757 176.300 0.057 0.000 1.080 78 R CA 1.050 57.190 56.100 0.067 0.000 0.995 78 R CB -0.042 30.285 30.300 0.045 0.000 0.875 78 R HN 0.536 nan 8.270 nan 0.000 0.462 79 N N -0.578 118.157 118.700 0.059 0.000 2.254 79 N HA 0.117 4.853 4.740 -0.006 0.000 0.190 79 N C 0.453 175.972 175.510 0.014 0.000 1.107 79 N CA 0.899 53.974 53.050 0.040 0.000 0.869 79 N CB 1.599 40.114 38.487 0.046 0.000 0.983 79 N HN 0.360 nan 8.380 nan 0.000 0.487 80 G N 0.891 109.706 108.800 0.024 0.000 2.250 80 G HA2 0.158 4.115 3.960 -0.006 0.000 0.252 80 G HA3 0.158 4.115 3.960 -0.006 0.000 0.252 80 G C -1.791 173.135 174.900 0.042 0.000 1.325 80 G CA -0.516 44.507 45.100 -0.128 0.000 1.091 80 G HN 0.187 nan 8.290 nan 0.000 0.476 81 F N -2.641 117.316 119.950 0.012 0.000 2.799 81 F HA 0.730 5.257 4.527 -0.001 0.000 0.316 81 F C -1.581 174.223 175.800 0.006 0.000 1.155 81 F CA -1.298 56.709 58.000 0.012 0.000 0.916 81 F CB 1.281 40.292 39.000 0.018 0.000 1.294 81 F HN 0.973 nan 8.300 nan 0.000 0.447 82 L N 3.154 124.552 121.223 0.291 0.000 2.318 82 L HA 0.677 5.014 4.340 -0.006 0.000 0.277 82 L C -1.507 175.492 176.870 0.216 0.000 1.008 82 L CA -0.791 54.156 54.840 0.179 0.000 0.846 82 L CB 1.056 43.165 42.059 0.084 0.000 1.220 82 L HN 0.762 nan 8.230 nan 0.000 0.423 83 L N 4.658 126.042 121.223 0.269 0.000 2.261 83 L HA 0.398 4.734 4.340 -0.006 0.000 0.289 83 L C -0.563 176.400 176.870 0.155 0.000 1.059 83 L CA 0.095 55.067 54.840 0.219 0.000 0.816 83 L CB 0.846 43.087 42.059 0.302 0.000 1.191 83 L HN 0.711 nan 8.230 nan 0.000 0.431 84 D N 4.028 124.499 120.400 0.118 0.000 2.359 84 D HA 0.505 5.141 4.640 -0.006 0.000 0.230 84 D C 0.995 177.365 176.300 0.117 0.000 1.118 84 D CA 0.535 54.588 54.000 0.087 0.000 0.844 84 D CB 0.688 41.515 40.800 0.045 0.000 1.059 84 D HN 0.877 nan 8.370 nan 0.000 0.493 85 G N 3.438 112.312 108.800 0.124 0.000 2.198 85 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.260 85 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.260 85 G C -0.206 174.827 174.900 0.221 0.000 1.025 85 G CA 0.364 45.554 45.100 0.150 0.000 0.769 85 G HN 0.528 nan 8.290 nan 0.000 0.507 86 F N 0.860 120.855 119.950 0.075 0.000 2.604 86 F HA 0.596 5.121 4.527 -0.002 0.000 0.316 86 F C -2.393 173.467 175.800 0.100 0.000 1.136 86 F CA -1.959 56.084 58.000 0.072 0.000 0.989 86 F CB 2.171 41.196 39.000 0.042 0.000 1.258 86 F HN -0.027 nan 8.300 nan 0.000 0.451 87 P HA 0.212 nan 4.420 nan 0.000 0.270 87 P C -0.549 176.479 177.300 -0.454 0.000 1.223 87 P CA -0.050 62.333 63.100 -1.195 0.000 0.785 87 P CB 1.159 32.426 31.700 -0.722 0.000 0.923 88 R N -0.546 119.733 120.500 -0.368 0.000 2.404 88 R HA 0.176 4.513 4.340 -0.006 0.000 0.237 88 R C 0.524 176.737 176.300 -0.144 0.000 0.907 88 R CA 0.346 56.371 56.100 -0.125 0.000 1.063 88 R CB 0.419 30.718 30.300 -0.001 0.000 1.134 88 R HN 0.666 nan 8.270 nan 0.000 0.529 89 T N -4.088 110.341 114.554 -0.209 0.000 2.843 89 T HA 0.344 4.691 4.350 -0.006 0.000 0.302 89 T C 0.893 175.412 174.700 -0.302 0.000 1.232 89 T CA -0.813 61.166 62.100 -0.201 0.000 1.009 89 T CB 1.297 70.082 68.868 -0.139 0.000 1.254 89 T HN -0.149 nan 8.240 nan 0.000 0.504 90 I N 0.817 121.189 120.570 -0.329 0.000 2.286 90 I HA -0.018 4.148 4.170 -0.006 0.000 0.248 90 I C -0.872 174.990 176.117 -0.424 0.000 1.115 90 I CA 0.879 61.868 61.300 -0.518 0.000 1.392 90 I CB -0.958 36.814 38.000 -0.380 0.000 1.065 90 I HN 0.525 nan 8.210 nan 0.000 0.418 91 P HA -0.179 nan 4.420 nan 0.000 0.215 91 P C 1.512 178.722 177.300 -0.151 0.000 1.153 91 P CA 1.415 64.419 63.100 -0.160 0.000 0.853 91 P CB 0.023 31.664 31.700 -0.099 0.000 0.788 92 Q N -1.078 118.617 119.800 -0.175 0.000 2.123 92 Q HA -0.064 4.272 4.340 -0.006 0.000 0.199 92 Q C 2.197 178.074 176.000 -0.204 0.000 0.966 92 Q CA 1.473 57.188 55.803 -0.147 0.000 0.845 92 Q CB -0.604 27.985 28.738 -0.248 0.000 0.907 92 Q HN 0.153 nan 8.270 nan 0.000 0.439 93 A N 0.860 123.476 122.820 -0.341 0.000 1.898 93 A HA -0.226 4.090 4.320 -0.006 0.000 0.216 93 A C 1.591 179.031 177.584 -0.240 0.000 1.181 93 A CA 1.809 53.645 52.037 -0.335 0.000 0.620 93 A CB -0.521 18.042 19.000 -0.728 0.000 0.819 93 A HN 0.327 nan 8.150 nan 0.000 0.442 94 D N -0.492 119.716 120.400 -0.319 0.000 2.144 94 D HA 0.011 4.648 4.640 -0.006 0.000 0.200 94 D C 2.068 178.359 176.300 -0.016 0.000 0.978 94 D CA 1.308 55.239 54.000 -0.115 0.000 0.833 94 D CB -0.100 40.626 40.800 -0.123 0.000 0.961 94 D HN 0.369 nan 8.370 nan 0.000 0.470 95 A N -0.180 122.625 122.820 -0.025 0.000 1.930 95 A HA -0.138 4.179 4.320 -0.006 0.000 0.217 95 A C 2.182 179.802 177.584 0.060 0.000 1.175 95 A CA 1.083 53.134 52.037 0.023 0.000 0.627 95 A CB -0.534 18.486 19.000 0.032 0.000 0.815 95 A HN 0.245 nan 8.150 nan 0.000 0.443 96 M N -0.920 118.727 119.600 0.078 0.000 2.159 96 M HA -0.168 4.309 4.480 -0.006 0.000 0.263 96 M C 2.254 178.624 176.300 0.117 0.000 1.063 96 M CA 2.013 57.388 55.300 0.124 0.000 1.110 96 M CB -0.223 32.476 32.600 0.165 0.000 1.374 96 M HN 0.466 nan 8.290 nan 0.000 0.411 97 K N 0.213 120.681 120.400 0.113 0.000 2.057 97 K HA -0.156 4.161 4.320 -0.006 0.000 0.206 97 K C 1.768 178.417 176.600 0.081 0.000 1.050 97 K CA 1.190 57.545 56.287 0.114 0.000 0.935 97 K CB 0.110 32.691 32.500 0.136 0.000 0.715 97 K HN 0.221 nan 8.250 nan 0.000 0.439 98 E N 0.036 120.276 120.200 0.066 0.000 2.153 98 E HA -0.149 4.198 4.350 -0.006 0.000 0.194 98 E C 1.653 178.282 176.600 0.047 0.000 0.988 98 E CA 1.088 57.517 56.400 0.049 0.000 0.811 98 E CB -0.039 29.683 29.700 0.037 0.000 0.746 98 E HN 0.409 nan 8.360 nan 0.000 0.466 99 A N 0.106 122.959 122.820 0.056 0.000 2.238 99 A HA 0.276 4.593 4.320 -0.006 0.000 0.208 99 A C 1.665 179.284 177.584 0.059 0.000 1.177 99 A CA 0.987 53.056 52.037 0.053 0.000 0.804 99 A CB -0.203 18.831 19.000 0.056 0.000 0.823 99 A HN 0.283 nan 8.150 nan 0.000 0.482 100 G N -0.825 108.014 108.800 0.066 0.000 2.141 100 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.242 100 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.242 100 G C 0.128 175.081 174.900 0.088 0.000 0.982 100 G CA 0.167 45.307 45.100 0.067 0.000 0.662 100 G HN 0.506 nan 8.290 nan 0.000 0.527 101 I N 2.998 123.636 120.570 0.113 0.000 2.260 101 I HA 0.165 4.331 4.170 -0.006 0.000 0.297 101 I C 0.760 176.974 176.117 0.163 0.000 1.143 101 I CA -0.705 60.691 61.300 0.160 0.000 1.271 101 I CB -0.185 37.925 38.000 0.183 0.000 1.461 101 I HN 0.376 nan 8.210 nan 0.000 0.530 102 N N 6.918 125.691 118.700 0.122 0.000 2.463 102 N HA 0.488 5.224 4.740 -0.006 0.000 0.270 102 N C -0.597 174.948 175.510 0.058 0.000 1.205 102 N CA -0.465 52.637 53.050 0.087 0.000 0.974 102 N CB 2.241 40.752 38.487 0.040 0.000 1.197 102 N HN 0.232 nan 8.380 nan 0.000 0.504 103 V N -3.264 116.660 119.914 0.016 0.000 2.760 103 V HA 0.356 4.472 4.120 -0.006 0.000 0.309 103 V C 0.120 176.139 176.094 -0.125 0.000 1.077 103 V CA -0.821 61.444 62.300 -0.059 0.000 0.910 103 V CB 2.020 33.830 31.823 -0.022 0.000 1.008 103 V HN 0.617 nan 8.190 nan 0.000 0.424 104 D N 1.680 121.971 120.400 -0.182 0.000 2.149 104 D HA 0.055 4.692 4.640 -0.006 0.000 0.201 104 D C -0.374 175.570 176.300 -0.593 0.000 0.972 104 D CA 2.115 55.906 54.000 -0.348 0.000 0.835 104 D CB 0.248 40.881 40.800 -0.279 0.000 0.966 104 D HN 0.677 nan 8.370 nan 0.000 0.476 105 Y N -0.697 119.524 120.300 -0.132 0.000 2.524 105 Y HA 0.402 4.948 4.550 -0.007 0.000 0.347 105 Y C -0.442 175.377 175.900 -0.136 0.000 1.005 105 Y CA -0.985 57.042 58.100 -0.121 0.000 1.025 105 Y CB 2.467 40.845 38.460 -0.137 0.000 1.275 105 Y HN -0.417 nan 8.280 nan 0.000 0.460 106 V N 4.731 124.679 119.914 0.058 0.000 2.447 106 V HA 0.419 4.536 4.120 -0.006 0.000 0.292 106 V C -0.778 175.334 176.094 0.031 0.000 1.021 106 V CA -0.745 61.534 62.300 -0.035 0.000 0.850 106 V CB 1.236 32.949 31.823 -0.183 0.000 1.005 106 V HN 0.548 nan 8.190 nan 0.000 0.426 107 L N 3.969 125.206 121.223 0.023 0.000 2.307 107 L HA 0.646 4.982 4.340 -0.006 0.000 0.284 107 L C 0.064 176.979 176.870 0.074 0.000 1.023 107 L CA -0.372 54.464 54.840 -0.007 0.000 0.810 107 L CB 2.006 44.078 42.059 0.022 0.000 1.231 107 L HN 0.606 nan 8.230 nan 0.000 0.423 108 E N 2.920 123.150 120.200 0.051 0.000 2.129 108 E HA 0.235 4.581 4.350 -0.006 0.000 0.268 108 E C -1.511 175.200 176.600 0.185 0.000 0.900 108 E CA -0.729 55.780 56.400 0.182 0.000 0.755 108 E CB 1.198 31.056 29.700 0.262 0.000 1.117 108 E HN 0.407 nan 8.360 nan 0.000 0.410 109 F N 4.272 124.254 119.950 0.054 0.000 2.404 109 F HA 0.152 4.677 4.527 -0.004 0.000 0.359 109 F C -0.067 175.761 175.800 0.048 0.000 1.134 109 F CA -0.364 57.654 58.000 0.030 0.000 1.160 109 F CB 0.557 39.569 39.000 0.019 0.000 1.186 109 F HN 0.407 nan 8.300 nan 0.000 0.526 110 D N 4.875 125.233 120.400 -0.070 0.000 2.317 110 D HA 0.460 5.097 4.640 -0.006 0.000 0.234 110 D C -1.348 174.914 176.300 -0.064 0.000 1.112 110 D CA -0.045 53.951 54.000 -0.008 0.000 0.840 110 D CB 1.092 41.891 40.800 -0.001 0.000 1.078 110 D HN 0.224 nan 8.370 nan 0.000 0.486 111 V N 5.833 125.771 119.914 0.039 0.000 2.567 111 V HA 0.346 4.463 4.120 -0.006 0.000 0.298 111 V C -2.169 173.967 176.094 0.069 0.000 1.047 111 V CA -1.686 60.632 62.300 0.029 0.000 0.880 111 V CB 1.850 33.709 31.823 0.060 0.000 1.009 111 V HN 0.586 nan 8.190 nan 0.000 0.429 112 P HA 0.037 nan 4.420 nan 0.000 0.261 112 P C 0.386 177.733 177.300 0.079 0.000 1.173 112 P CA 0.267 63.404 63.100 0.061 0.000 0.760 112 P CB 0.573 32.294 31.700 0.036 0.000 0.783 113 D N 2.466 122.926 120.400 0.099 0.000 2.157 113 D HA -0.214 4.422 4.640 -0.006 0.000 0.191 113 D C 1.618 177.969 176.300 0.084 0.000 1.004 113 D CA 1.466 55.533 54.000 0.111 0.000 0.854 113 D CB -0.116 40.752 40.800 0.113 0.000 0.936 113 D HN 0.451 nan 8.370 nan 0.000 0.446 114 E N -0.170 120.070 120.200 0.067 0.000 2.118 114 E HA -0.127 4.219 4.350 -0.006 0.000 0.195 114 E C 2.339 178.985 176.600 0.078 0.000 0.992 114 E CA 0.372 56.811 56.400 0.065 0.000 0.804 114 E CB -0.289 29.443 29.700 0.052 0.000 0.741 114 E HN 0.283 nan 8.360 nan 0.000 0.458 115 L N 0.365 121.632 121.223 0.072 0.000 2.093 115 L HA -0.101 4.235 4.340 -0.006 0.000 0.208 115 L C 2.379 179.305 176.870 0.093 0.000 1.085 115 L CA 1.000 55.888 54.840 0.079 0.000 0.755 115 L CB -0.404 41.684 42.059 0.048 0.000 0.904 115 L HN 0.094 nan 8.230 nan 0.000 0.435 116 I N -1.581 119.038 120.570 0.082 0.000 2.202 116 I HA -0.261 3.905 4.170 -0.006 0.000 0.242 116 I C 2.333 178.510 176.117 0.099 0.000 1.091 116 I CA 0.825 62.174 61.300 0.082 0.000 1.368 116 I CB -0.290 37.749 38.000 0.066 0.000 1.058 116 I HN 0.010 nan 8.210 nan 0.000 0.410 117 V N 0.964 120.935 119.914 0.095 0.000 2.282 117 V HA -0.327 3.789 4.120 -0.006 0.000 0.249 117 V C 2.048 178.215 176.094 0.121 0.000 1.057 117 V CA 2.128 64.484 62.300 0.094 0.000 1.032 117 V CB -0.741 31.130 31.823 0.079 0.000 0.645 117 V HN 0.419 nan 8.190 nan 0.000 0.447 118 D N -0.128 120.358 120.400 0.144 0.000 2.144 118 D HA -0.125 4.511 4.640 -0.006 0.000 0.200 118 D C 2.368 178.863 176.300 0.324 0.000 0.978 118 D CA 1.060 55.179 54.000 0.198 0.000 0.833 118 D CB -0.315 40.607 40.800 0.202 0.000 0.961 118 D HN 0.405 nan 8.370 nan 0.000 0.470 119 R N -0.283 120.392 120.500 0.291 0.000 2.237 119 R HA 0.076 4.412 4.340 -0.006 0.000 0.219 119 R C 1.836 178.314 176.300 0.298 0.000 1.080 119 R CA 0.558 56.853 56.100 0.325 0.000 0.995 119 R CB 0.194 30.591 30.300 0.162 0.000 0.875 119 R HN 0.273 nan 8.270 nan 0.000 0.462 120 I N -1.212 119.496 120.570 0.230 0.000 3.366 120 I HA -0.107 4.059 4.170 -0.006 0.000 0.267 120 I C 2.154 178.353 176.117 0.136 0.000 1.149 120 I CA 0.143 61.548 61.300 0.175 0.000 1.436 120 I CB -0.042 38.022 38.000 0.107 0.000 1.379 120 I HN -0.100 nan 8.210 nan 0.000 0.460 121 V N 0.090 120.063 119.914 0.100 0.000 2.453 121 V HA -0.133 3.984 4.120 -0.006 0.000 0.252 121 V C 1.722 177.810 176.094 -0.010 0.000 1.068 121 V CA 2.004 64.331 62.300 0.045 0.000 1.070 121 V CB -1.773 30.071 31.823 0.036 0.000 0.664 121 V HN 0.430 nan 8.190 nan 0.000 0.461 122 G N 2.078 110.850 108.800 -0.046 0.000 3.414 122 G HA2 0.318 4.275 3.960 -0.006 0.000 0.258 122 G HA3 0.318 4.275 3.960 -0.006 0.000 0.258 122 G C 0.478 175.082 174.900 -0.494 0.000 1.348 122 G CA -0.179 44.724 45.100 -0.327 0.000 1.319 122 G HN 0.916 nan 8.290 nan 0.000 0.555 123 R N -0.644 119.776 120.500 -0.132 0.000 2.561 123 R HA 0.664 5.000 4.340 -0.006 0.000 0.297 123 R C -0.776 175.536 176.300 0.019 0.000 0.969 123 R CA -1.014 55.071 56.100 -0.024 0.000 0.879 123 R CB 1.794 32.180 30.300 0.144 0.000 1.178 123 R HN -0.111 nan 8.270 nan 0.000 0.445 124 R N 2.425 122.965 120.500 0.066 0.000 2.532 124 R HA 0.469 4.806 4.340 -0.006 0.000 0.295 124 R C -0.283 176.148 176.300 0.220 0.000 0.968 124 R CA -0.949 55.215 56.100 0.107 0.000 0.916 124 R CB 1.939 32.283 30.300 0.074 0.000 1.124 124 R HN 0.653 nan 8.270 nan 0.000 0.463 125 V N -1.016 119.009 119.914 0.184 0.000 2.876 125 V HA 0.398 4.514 4.120 -0.006 0.000 0.312 125 V C -0.591 175.647 176.094 0.239 0.000 1.085 125 V CA -1.047 61.373 62.300 0.201 0.000 0.945 125 V CB 1.966 33.844 31.823 0.092 0.000 1.017 125 V HN 0.815 nan 8.190 nan 0.000 0.428 126 H N 3.843 123.019 119.070 0.176 0.000 2.911 126 H HA 0.711 5.264 4.556 -0.005 0.000 0.273 126 H C 0.994 176.365 175.328 0.073 0.000 1.157 126 H CA 0.243 56.370 56.048 0.132 0.000 1.402 126 H CB 1.043 30.906 29.762 0.168 0.000 1.463 126 H HN 1.066 nan 8.280 nan 0.000 0.475 127 A N 6.308 129.014 122.820 -0.190 0.000 1.873 127 A HA -0.151 4.166 4.320 -0.006 0.000 0.219 127 A C -0.768 176.628 177.584 -0.313 0.000 1.269 127 A CA 1.331 53.245 52.037 -0.204 0.000 0.671 127 A CB -1.549 17.383 19.000 -0.113 0.000 0.842 127 A HN 0.690 nan 8.150 nan 0.000 0.460 128 P HA 0.196 nan 4.420 nan 0.000 0.226 128 P C 0.016 177.160 177.300 -0.259 0.000 1.783 128 P CA 0.939 63.853 63.100 -0.311 0.000 0.980 128 P CB 0.193 31.776 31.700 -0.196 0.000 1.967 129 S N -1.895 113.698 115.700 -0.178 0.000 1.491 129 S HA 0.193 4.660 4.470 -0.006 0.000 0.162 129 S C 1.463 176.058 174.600 -0.007 0.000 0.631 129 S CA 0.438 58.629 58.200 -0.015 0.000 1.580 129 S CB -1.054 62.250 63.200 0.173 0.000 0.891 129 S HN 0.350 nan 8.310 nan 0.000 0.324 130 G N 1.731 110.509 108.800 -0.035 0.000 2.176 130 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.253 130 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.253 130 G C 0.074 174.973 174.900 -0.003 0.000 0.979 130 G CA 0.220 45.310 45.100 -0.017 0.000 0.641 130 G HN 0.744 nan 8.290 nan 0.000 0.530 131 R N -0.196 120.325 120.500 0.035 0.000 2.585 131 R HA 0.452 4.788 4.340 -0.006 0.000 0.275 131 R C 0.192 176.409 176.300 -0.138 0.000 1.018 131 R CA 0.757 56.829 56.100 -0.048 0.000 1.072 131 R CB 1.052 31.374 30.300 0.037 0.000 0.953 131 R HN 0.397 nan 8.270 nan 0.000 0.419 132 V N 5.083 124.793 119.914 -0.339 0.000 2.656 132 V HA 0.525 4.642 4.120 -0.006 0.000 0.307 132 V C -1.444 174.336 176.094 -0.523 0.000 1.051 132 V CA -0.561 61.576 62.300 -0.272 0.000 0.893 132 V CB 1.210 32.983 31.823 -0.082 0.000 0.999 132 V HN 0.659 nan 8.190 nan 0.000 0.426 133 Y N 4.254 124.599 120.300 0.076 0.000 2.630 133 Y HA 0.651 5.197 4.550 -0.006 0.000 0.337 133 Y C -0.046 175.915 175.900 0.102 0.000 1.051 133 Y CA -0.846 57.302 58.100 0.079 0.000 1.121 133 Y CB 1.736 40.218 38.460 0.037 0.000 1.299 133 Y HN 0.643 nan 8.280 nan 0.000 0.498 134 H N 1.488 120.658 119.070 0.166 0.000 3.172 134 H HA 0.212 4.764 4.556 -0.007 0.000 0.322 134 H C 0.709 175.997 175.328 -0.068 0.000 1.003 134 H CA -0.341 55.717 56.048 0.018 0.000 1.466 134 H CB 1.846 31.610 29.762 0.003 0.000 1.673 134 H HN 0.700 nan 8.280 nan 0.000 0.512 135 V N 3.285 122.985 119.914 -0.357 0.000 2.409 135 V HA -0.360 3.756 4.120 -0.006 0.000 0.261 135 V C 1.387 177.392 176.094 -0.148 0.000 1.099 135 V CA 2.263 64.420 62.300 -0.238 0.000 1.100 135 V CB -0.453 31.200 31.823 -0.284 0.000 0.677 135 V HN 0.422 nan 8.190 nan 0.000 0.460 136 K N -0.428 119.878 120.400 -0.156 0.000 2.214 136 K HA 0.354 4.670 4.320 -0.006 0.000 0.210 136 K C 1.705 178.355 176.600 0.083 0.000 1.036 136 K CA 1.049 57.288 56.287 -0.081 0.000 0.958 136 K CB -0.570 31.773 32.500 -0.262 0.000 0.973 136 K HN 0.430 nan 8.250 nan 0.000 0.466 137 F N 2.195 122.351 119.950 0.344 0.000 2.102 137 F HA -0.074 4.448 4.527 -0.007 0.000 0.298 137 F C 0.807 176.677 175.800 0.117 0.000 1.105 137 F CA 0.766 58.831 58.000 0.108 0.000 1.239 137 F CB -0.767 38.173 39.000 -0.099 0.000 0.991 137 F HN 0.175 nan 8.300 nan 0.000 0.474 138 N N -0.844 118.040 118.700 0.308 0.000 2.697 138 N HA 0.148 4.884 4.740 -0.006 0.000 0.253 138 N C -3.396 172.272 175.510 0.265 0.000 1.604 138 N CA -1.414 51.778 53.050 0.237 0.000 0.772 138 N CB 0.575 39.177 38.487 0.192 0.000 1.267 138 N HN 0.013 nan 8.380 nan 0.000 0.510 139 P HA 0.218 nan 4.420 nan 0.000 0.269 139 P C -2.535 174.824 177.300 0.097 0.000 1.215 139 P CA -0.571 62.594 63.100 0.109 0.000 0.780 139 P CB 0.435 32.157 31.700 0.038 0.000 0.898 140 P HA 0.186 nan 4.420 nan 0.000 0.276 140 P C 0.750 177.985 177.300 -0.109 0.000 1.244 140 P CA -0.315 62.637 63.100 -0.247 0.000 0.801 140 P CB 1.239 32.517 31.700 -0.704 0.000 1.006 141 K N 0.288 120.648 120.400 -0.066 0.000 2.020 141 K HA -0.056 4.260 4.320 -0.006 0.000 0.212 141 K C 0.498 177.060 176.600 -0.063 0.000 1.050 141 K CA 1.334 57.598 56.287 -0.038 0.000 0.929 141 K CB -0.483 32.004 32.500 -0.022 0.000 0.714 141 K HN 0.271 nan 8.250 nan 0.000 0.443 142 V N 2.755 122.612 119.914 -0.094 0.000 2.304 142 V HA 0.076 4.192 4.120 -0.006 0.000 0.262 142 V C -0.303 175.714 176.094 -0.129 0.000 1.061 142 V CA -0.667 61.578 62.300 -0.092 0.000 0.872 142 V CB 0.612 32.382 31.823 -0.088 0.000 1.077 142 V HN 0.204 nan 8.190 nan 0.000 0.480 143 E N 3.925 124.062 120.200 -0.106 0.000 2.558 143 E HA 0.289 4.635 4.350 -0.006 0.000 0.255 143 E C 1.324 177.850 176.600 -0.122 0.000 0.968 143 E CA 1.498 57.828 56.400 -0.118 0.000 0.939 143 E CB 0.195 29.847 29.700 -0.080 0.000 0.921 143 E HN 0.949 nan 8.360 nan 0.000 0.477 144 G N 3.885 112.593 108.800 -0.153 0.000 2.176 144 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.253 144 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.253 144 G C -0.205 174.612 174.900 -0.139 0.000 0.979 144 G CA 0.389 45.415 45.100 -0.124 0.000 0.641 144 G HN 0.456 nan 8.290 nan 0.000 0.530 145 K N 0.666 120.950 120.400 -0.193 0.000 2.378 145 K HA 0.430 4.746 4.320 -0.006 0.000 0.252 145 K C -1.133 175.292 176.600 -0.292 0.000 0.931 145 K CA -0.856 55.318 56.287 -0.189 0.000 0.794 145 K CB 2.160 34.577 32.500 -0.139 0.000 1.181 145 K HN 0.197 nan 8.250 nan 0.000 0.425 146 D N 1.552 121.791 120.400 -0.269 0.000 2.371 146 D HA 0.012 4.648 4.640 -0.006 0.000 0.256 146 D C 0.391 176.580 176.300 -0.185 0.000 1.193 146 D CA 0.195 54.029 54.000 -0.276 0.000 0.881 146 D CB 0.777 41.328 40.800 -0.416 0.000 1.143 146 D HN 0.288 nan 8.370 nan 0.000 0.473 147 D N 2.755 123.094 120.400 -0.101 0.000 2.221 147 D HA -0.126 4.511 4.640 -0.006 0.000 0.204 147 D C 1.760 178.051 176.300 -0.015 0.000 0.982 147 D CA 0.694 54.674 54.000 -0.033 0.000 0.857 147 D CB 0.227 41.056 40.800 0.048 0.000 0.934 147 D HN 0.271 nan 8.370 nan 0.000 0.475 148 V N 0.360 120.270 119.914 -0.007 0.000 2.878 148 V HA -0.070 4.047 4.120 -0.006 0.000 0.250 148 V C 2.222 178.294 176.094 -0.037 0.000 1.075 148 V CA 1.888 64.185 62.300 -0.005 0.000 1.096 148 V CB 0.192 32.035 31.823 0.033 0.000 0.724 148 V HN 0.362 nan 8.190 nan 0.000 0.467 149 T N -4.247 110.245 114.554 -0.103 0.000 2.975 149 T HA 0.297 4.643 4.350 -0.006 0.000 0.257 149 T C 1.446 176.086 174.700 -0.100 0.000 1.003 149 T CA 0.723 62.765 62.100 -0.097 0.000 0.932 149 T CB 0.822 69.614 68.868 -0.126 0.000 1.087 149 T HN 0.855 nan 8.240 nan 0.000 0.512 150 G N 1.432 110.157 108.800 -0.125 0.000 2.246 150 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.273 150 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.273 150 G C -0.316 174.522 174.900 -0.102 0.000 1.055 150 G CA 0.372 45.412 45.100 -0.100 0.000 0.851 150 G HN 0.834 nan 8.290 nan 0.000 0.500 151 E N -0.006 120.095 120.200 -0.165 0.000 2.195 151 E HA 0.400 4.747 4.350 -0.006 0.000 0.271 151 E C 0.299 176.840 176.600 -0.098 0.000 0.923 151 E CA -0.878 55.454 56.400 -0.114 0.000 0.790 151 E CB 0.800 30.439 29.700 -0.102 0.000 1.155 151 E HN 0.296 nan 8.360 nan 0.000 0.402 152 E N 2.678 122.869 120.200 -0.015 0.000 2.437 152 E HA 0.039 4.386 4.350 -0.006 0.000 0.263 152 E C -0.107 176.534 176.600 0.068 0.000 1.030 152 E CA 0.368 56.768 56.400 -0.000 0.000 0.934 152 E CB 0.698 30.402 29.700 0.007 0.000 0.943 152 E HN 0.417 nan 8.360 nan 0.000 0.444 153 L N 1.268 122.511 121.223 0.034 0.000 2.400 153 L HA 0.416 4.752 4.340 -0.006 0.000 0.264 153 L C 0.870 177.781 176.870 0.068 0.000 1.061 153 L CA -0.496 54.399 54.840 0.092 0.000 0.799 153 L CB 1.247 43.330 42.059 0.041 0.000 1.240 153 L HN 0.642 nan 8.230 nan 0.000 0.461 154 T N -3.115 111.488 114.554 0.082 0.000 2.716 154 T HA 0.633 4.979 4.350 -0.006 0.000 0.286 154 T C -0.575 174.152 174.700 0.045 0.000 1.052 154 T CA -0.780 61.349 62.100 0.049 0.000 1.024 154 T CB 1.792 70.685 68.868 0.042 0.000 1.349 154 T HN 0.592 nan 8.240 nan 0.000 0.525 155 T N -0.564 114.007 114.554 0.028 0.000 2.841 155 T HA 0.634 4.981 4.350 -0.006 0.000 0.283 155 T C -0.213 174.501 174.700 0.023 0.000 1.000 155 T CA -0.944 61.171 62.100 0.024 0.000 0.977 155 T CB 1.796 70.670 68.868 0.011 0.000 0.979 155 T HN 0.746 nan 8.240 nan 0.000 0.446 156 R N 0.922 121.438 120.500 0.026 0.000 2.679 156 R HA 0.211 4.548 4.340 -0.006 0.000 0.269 156 R C 1.436 177.748 176.300 0.018 0.000 1.076 156 R CA -0.584 55.528 56.100 0.021 0.000 1.160 156 R CB 0.611 30.925 30.300 0.023 0.000 1.054 156 R HN 0.702 nan 8.270 nan 0.000 0.507 157 K N 1.854 122.264 120.400 0.015 0.000 2.057 157 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 157 K C 0.876 177.487 176.600 0.018 0.000 1.049 157 K CA 2.013 58.309 56.287 0.015 0.000 0.931 157 K CB -0.055 32.452 32.500 0.012 0.000 0.714 157 K HN 0.555 nan 8.250 nan 0.000 0.440 158 D N 1.044 121.455 120.400 0.019 0.000 2.149 158 D HA -0.151 4.485 4.640 -0.006 0.000 0.198 158 D C 1.139 177.455 176.300 0.027 0.000 0.990 158 D CA 1.280 55.294 54.000 0.022 0.000 0.839 158 D CB -0.375 40.437 40.800 0.020 0.000 0.948 158 D HN 0.345 nan 8.370 nan 0.000 0.460 159 D N 0.769 121.187 120.400 0.030 0.000 2.309 159 D HA -0.081 4.555 4.640 -0.006 0.000 0.212 159 D C 0.858 177.177 176.300 0.031 0.000 0.968 159 D CA 0.377 54.399 54.000 0.036 0.000 0.882 159 D CB -0.223 40.600 40.800 0.038 0.000 0.918 159 D HN 0.252 nan 8.370 nan 0.000 0.503 160 Q N 0.857 120.672 119.800 0.025 0.000 2.269 160 Q HA -0.083 4.254 4.340 -0.006 0.000 0.300 160 Q C 1.117 177.134 176.000 0.027 0.000 1.070 160 Q CA 0.346 56.162 55.803 0.022 0.000 0.957 160 Q CB 0.878 29.628 28.738 0.019 0.000 1.131 160 Q HN 0.330 nan 8.270 nan 0.000 0.377 161 E N 2.796 123.011 120.200 0.025 0.000 2.097 161 E HA -0.276 4.070 4.350 -0.006 0.000 0.196 161 E C 1.556 178.175 176.600 0.033 0.000 1.000 161 E CA 1.478 57.897 56.400 0.031 0.000 0.804 161 E CB 0.191 29.906 29.700 0.026 0.000 0.740 161 E HN 0.662 nan 8.360 nan 0.000 0.454 162 E N -0.425 119.792 120.200 0.028 0.000 2.077 162 E HA -0.179 4.167 4.350 -0.006 0.000 0.193 162 E C 1.853 178.472 176.600 0.033 0.000 0.989 162 E CA 1.742 58.159 56.400 0.029 0.000 0.800 162 E CB -0.006 29.708 29.700 0.023 0.000 0.746 162 E HN 0.230 nan 8.360 nan 0.000 0.452 163 T N 0.810 115.383 114.554 0.031 0.000 2.737 163 T HA -0.095 4.251 4.350 -0.006 0.000 0.265 163 T C 2.041 176.764 174.700 0.039 0.000 1.038 163 T CA 1.333 63.452 62.100 0.032 0.000 1.144 163 T CB -0.212 68.672 68.868 0.028 0.000 0.866 163 T HN 0.024 nan 8.240 nan 0.000 0.434 164 V N 1.726 121.664 119.914 0.040 0.000 2.261 164 V HA -0.185 3.931 4.120 -0.006 0.000 0.246 164 V C 2.665 178.794 176.094 0.057 0.000 1.047 164 V CA 1.634 63.962 62.300 0.046 0.000 1.015 164 V CB -0.564 31.288 31.823 0.050 0.000 0.642 164 V HN 0.373 nan 8.190 nan 0.000 0.446 165 R N -0.208 120.327 120.500 0.058 0.000 2.127 165 R HA -0.189 4.147 4.340 -0.006 0.000 0.238 165 R C 2.389 178.735 176.300 0.077 0.000 1.134 165 R CA 1.404 57.545 56.100 0.069 0.000 0.975 165 R CB -0.300 30.035 30.300 0.058 0.000 0.865 165 R HN 0.494 nan 8.270 nan 0.000 0.447 166 K N 0.270 120.708 120.400 0.064 0.000 2.062 166 K HA -0.044 4.272 4.320 -0.006 0.000 0.205 166 K C 2.185 178.831 176.600 0.077 0.000 1.051 166 K CA 0.852 57.178 56.287 0.064 0.000 0.941 166 K CB 0.072 32.601 32.500 0.049 0.000 0.719 166 K HN 0.052 nan 8.250 nan 0.000 0.440 167 R N 0.542 121.084 120.500 0.070 0.000 2.091 167 R HA -0.130 4.206 4.340 -0.006 0.000 0.238 167 R C 2.287 178.655 176.300 0.112 0.000 1.136 167 R CA 1.297 57.442 56.100 0.076 0.000 0.959 167 R CB -0.389 29.941 30.300 0.049 0.000 0.856 167 R HN 0.208 nan 8.270 nan 0.000 0.437 168 L N -0.065 121.231 121.223 0.122 0.000 2.093 168 L HA -0.138 4.199 4.340 -0.006 0.000 0.208 168 L C 2.544 179.596 176.870 0.304 0.000 1.085 168 L CA 0.708 55.665 54.840 0.194 0.000 0.755 168 L CB -0.475 41.704 42.059 0.201 0.000 0.904 168 L HN 0.089 nan 8.230 nan 0.000 0.435 169 V N -0.351 119.696 119.914 0.222 0.000 2.307 169 V HA -0.261 3.855 4.120 -0.006 0.000 0.245 169 V C 2.495 178.690 176.094 0.168 0.000 1.045 169 V CA 1.897 64.320 62.300 0.204 0.000 1.024 169 V CB -0.203 31.692 31.823 0.120 0.000 0.651 169 V HN 0.484 nan 8.190 nan 0.000 0.449 170 E N -0.848 119.429 120.200 0.129 0.000 2.097 170 E HA -0.285 4.061 4.350 -0.006 0.000 0.196 170 E C 2.080 178.729 176.600 0.082 0.000 1.000 170 E CA 2.241 58.696 56.400 0.092 0.000 0.804 170 E CB -0.385 29.366 29.700 0.086 0.000 0.740 170 E HN 0.851 nan 8.360 nan 0.000 0.454 171 Y N 0.750 121.041 120.300 -0.015 0.000 2.163 171 Y HA -0.215 4.328 4.550 -0.011 0.000 0.288 171 Y C 2.350 178.175 175.900 -0.126 0.000 1.136 171 Y CA 1.975 60.018 58.100 -0.096 0.000 1.147 171 Y CB -0.376 37.977 38.460 -0.178 0.000 0.987 171 Y HN 0.160 nan 8.280 nan 0.000 0.509 172 H N 0.474 119.535 119.070 -0.015 0.000 2.389 172 H HA -0.144 4.410 4.556 -0.003 0.000 0.299 172 H C 2.155 177.420 175.328 -0.105 0.000 1.081 172 H CA 1.798 57.794 56.048 -0.087 0.000 1.345 172 H CB -0.339 29.460 29.762 0.062 0.000 1.393 172 H HN 0.677 nan 8.280 nan 0.000 0.520 173 Q N 0.059 119.894 119.800 0.058 0.000 2.170 173 Q HA -0.133 4.204 4.340 -0.006 0.000 0.203 173 Q C 2.260 178.231 176.000 -0.047 0.000 0.976 173 Q CA 1.500 57.311 55.803 0.013 0.000 0.858 173 Q CB -0.230 28.521 28.738 0.022 0.000 0.907 173 Q HN 0.358 nan 8.270 nan 0.000 0.433 174 M N 0.649 120.189 119.600 -0.099 0.000 2.236 174 M HA -0.025 4.452 4.480 -0.006 0.000 0.266 174 M C 0.993 177.177 176.300 -0.192 0.000 1.070 174 M CA 1.549 56.770 55.300 -0.131 0.000 1.137 174 M CB 0.382 32.911 32.600 -0.119 0.000 1.378 174 M HN 0.177 nan 8.290 nan 0.000 0.426 175 T N 0.225 114.588 114.554 -0.319 0.000 3.057 175 T HA 0.276 4.622 4.350 -0.006 0.000 0.254 175 T C 1.733 176.342 174.700 -0.151 0.000 1.094 175 T CA 0.603 62.515 62.100 -0.312 0.000 1.088 175 T CB -0.102 68.383 68.868 -0.638 0.000 0.934 175 T HN 0.465 nan 8.240 nan 0.000 0.497 176 A N 3.157 125.921 122.820 -0.093 0.000 1.873 176 A HA -0.056 4.261 4.320 -0.006 0.000 0.218 176 A C 0.425 177.991 177.584 -0.031 0.000 1.193 176 A CA 1.325 53.351 52.037 -0.019 0.000 0.629 176 A CB -1.533 17.472 19.000 0.009 0.000 0.826 176 A HN 0.414 nan 8.150 nan 0.000 0.447 177 P HA -0.058 nan 4.420 nan 0.000 0.229 177 P C 1.467 178.737 177.300 -0.050 0.000 1.160 177 P CA 0.718 63.791 63.100 -0.045 0.000 0.777 177 P CB -0.052 31.617 31.700 -0.051 0.000 0.814 178 L N -0.238 120.939 121.223 -0.077 0.000 2.072 178 L HA -0.059 4.278 4.340 -0.006 0.000 0.205 178 L C 2.258 179.136 176.870 0.013 0.000 1.079 178 L CA 1.599 56.383 54.840 -0.094 0.000 0.752 178 L CB -1.124 40.879 42.059 -0.093 0.000 0.906 178 L HN -0.222 nan 8.230 nan 0.000 0.436 179 I N -0.003 120.579 120.570 0.021 0.000 2.226 179 I HA -0.168 3.999 4.170 -0.006 0.000 0.245 179 I C 2.558 178.598 176.117 -0.129 0.000 1.100 179 I CA 1.448 62.740 61.300 -0.012 0.000 1.374 179 I CB -2.260 35.742 38.000 0.004 0.000 1.057 179 I HN 0.382 nan 8.210 nan 0.000 0.413 180 G N -0.383 108.371 108.800 -0.076 0.000 2.422 180 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.218 180 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.218 180 G C 1.775 176.624 174.900 -0.085 0.000 1.146 180 G CA 0.668 45.716 45.100 -0.086 0.000 0.769 180 G HN 0.395 nan 8.290 nan 0.000 0.547 181 Y N 0.311 120.487 120.300 -0.206 0.000 2.114 181 Y HA -0.159 4.390 4.550 -0.002 0.000 0.284 181 Y C 2.544 178.281 175.900 -0.272 0.000 1.143 181 Y CA 1.565 59.504 58.100 -0.268 0.000 1.135 181 Y CB -0.268 37.956 38.460 -0.393 0.000 0.980 181 Y HN 0.200 nan 8.280 nan 0.000 0.499 182 Y N 0.072 120.384 120.300 0.020 0.000 2.403 182 Y HA -0.177 4.368 4.550 -0.009 0.000 0.291 182 Y C 2.730 178.490 175.900 -0.234 0.000 1.143 182 Y CA 1.390 59.438 58.100 -0.086 0.000 1.257 182 Y CB -0.703 37.768 38.460 0.018 0.000 0.984 182 Y HN 0.153 nan 8.280 nan 0.000 0.550 183 S N -0.621 114.950 115.700 -0.215 0.000 2.387 183 S HA -0.120 4.347 4.470 -0.006 0.000 0.226 183 S C 1.973 176.504 174.600 -0.115 0.000 1.026 183 S CA 0.791 58.872 58.200 -0.197 0.000 0.972 183 S CB -0.081 62.981 63.200 -0.229 0.000 0.814 183 S HN 0.372 nan 8.310 nan 0.000 0.477 184 K N 0.894 121.193 120.400 -0.168 0.000 2.097 184 K HA -0.057 4.259 4.320 -0.006 0.000 0.206 184 K C 2.050 178.541 176.600 -0.181 0.000 1.049 184 K CA 0.919 57.104 56.287 -0.169 0.000 0.933 184 K CB -0.018 32.358 32.500 -0.207 0.000 0.717 184 K HN 0.218 nan 8.250 nan 0.000 0.442 185 E N 0.305 120.359 120.200 -0.243 0.000 2.072 185 E HA -0.144 4.202 4.350 -0.006 0.000 0.191 185 E C 1.972 178.537 176.600 -0.059 0.000 0.985 185 E CA 1.026 57.317 56.400 -0.182 0.000 0.801 185 E CB -0.152 29.442 29.700 -0.176 0.000 0.750 185 E HN 0.280 nan 8.360 nan 0.000 0.452 186 A N 1.469 124.285 122.820 -0.006 0.000 1.883 186 A HA -0.227 4.089 4.320 -0.006 0.000 0.217 186 A C 2.035 179.620 177.584 0.002 0.000 1.186 186 A CA 1.733 53.788 52.037 0.030 0.000 0.624 186 A CB -0.537 18.530 19.000 0.113 0.000 0.822 186 A HN 0.216 nan 8.150 nan 0.000 0.444 187 E N -0.489 119.703 120.200 -0.013 0.000 2.204 187 E HA -0.042 4.305 4.350 -0.006 0.000 0.194 187 E C 2.002 178.583 176.600 -0.031 0.000 0.989 187 E CA 0.763 57.152 56.400 -0.018 0.000 0.824 187 E CB -0.213 29.472 29.700 -0.026 0.000 0.756 187 E HN 0.626 nan 8.360 nan 0.000 0.477 188 A N 0.101 122.892 122.820 -0.048 0.000 2.206 188 A HA 0.182 4.498 4.320 -0.006 0.000 0.211 188 A C 1.799 179.360 177.584 -0.038 0.000 1.158 188 A CA 0.895 52.902 52.037 -0.050 0.000 0.761 188 A CB -0.316 18.641 19.000 -0.072 0.000 0.801 188 A HN 0.340 nan 8.150 nan 0.000 0.473 189 G N -0.585 108.195 108.800 -0.034 0.000 2.143 189 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.249 189 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.249 189 G C 0.652 175.528 174.900 -0.040 0.000 0.981 189 G CA 0.452 45.532 45.100 -0.034 0.000 0.665 189 G HN 0.458 nan 8.290 nan 0.000 0.528 190 N N -0.241 118.437 118.700 -0.036 0.000 2.463 190 N HA 0.127 4.863 4.740 -0.006 0.000 0.181 190 N C 0.859 176.351 175.510 -0.031 0.000 1.078 190 N CA 1.572 54.605 53.050 -0.028 0.000 0.902 190 N CB 0.469 38.945 38.487 -0.018 0.000 0.970 190 N HN 0.642 nan 8.380 nan 0.000 0.451 191 T N -0.621 113.906 114.554 -0.045 0.000 2.686 191 T HA 0.344 4.690 4.350 -0.006 0.000 0.308 191 T C -1.936 172.703 174.700 -0.102 0.000 1.667 191 T CA -0.679 61.367 62.100 -0.089 0.000 0.987 191 T CB 0.806 69.666 68.868 -0.013 0.000 1.652 191 T HN -0.241 nan 8.240 nan 0.000 0.496 192 K N 1.428 121.711 120.400 -0.196 0.000 2.292 192 K HA 0.643 4.959 4.320 -0.006 0.000 0.257 192 K C -1.645 174.987 176.600 0.052 0.000 0.940 192 K CA -0.634 55.583 56.287 -0.116 0.000 0.811 192 K CB 1.466 33.789 32.500 -0.295 0.000 1.120 192 K HN 0.522 nan 8.250 nan 0.000 0.428 193 Y N 1.379 121.690 120.300 0.018 0.000 2.409 193 Y HA 0.737 5.282 4.550 -0.007 0.000 0.339 193 Y C -1.269 174.679 175.900 0.081 0.000 1.033 193 Y CA -0.920 57.212 58.100 0.053 0.000 1.094 193 Y CB 1.545 40.044 38.460 0.066 0.000 1.210 193 Y HN 0.662 nan 8.280 nan 0.000 0.456 194 A N 5.549 127.876 122.820 -0.823 0.000 2.520 194 A HA 0.585 4.902 4.320 -0.006 0.000 0.298 194 A C -1.789 175.411 177.584 -0.639 0.000 1.051 194 A CA -1.050 50.642 52.037 -0.574 0.000 0.690 194 A CB 1.414 20.300 19.000 -0.190 0.000 1.281 194 A HN 0.734 nan 8.150 nan 0.000 0.402 195 K N 1.416 121.576 120.400 -0.400 0.000 2.185 195 K HA 0.657 4.973 4.320 -0.006 0.000 0.269 195 K C -1.396 175.126 176.600 -0.131 0.000 0.987 195 K CA -0.271 55.897 56.287 -0.198 0.000 0.865 195 K CB 1.490 33.958 32.500 -0.052 0.000 1.090 195 K HN 0.438 nan 8.250 nan 0.000 0.450 196 V N 3.884 123.724 119.914 -0.122 0.000 2.448 196 V HA 0.130 4.246 4.120 -0.006 0.000 0.295 196 V C -0.838 175.082 176.094 -0.290 0.000 1.025 196 V CA -0.830 61.361 62.300 -0.180 0.000 0.859 196 V CB 1.546 33.281 31.823 -0.147 0.000 0.988 196 V HN 0.852 nan 8.190 nan 0.000 0.431 197 D N 3.948 124.197 120.400 -0.252 0.000 2.344 197 D HA 0.234 4.871 4.640 -0.006 0.000 0.253 197 D C 1.187 177.234 176.300 -0.421 0.000 1.255 197 D CA 0.364 54.209 54.000 -0.257 0.000 0.894 197 D CB 1.412 42.118 40.800 -0.156 0.000 1.067 197 D HN 0.643 nan 8.370 nan 0.000 0.492 198 G N 2.262 110.701 108.800 -0.603 0.000 2.920 198 G HA2 -0.120 3.836 3.960 -0.006 0.000 0.208 198 G HA3 -0.120 3.836 3.960 -0.006 0.000 0.208 198 G C 1.201 175.924 174.900 -0.295 0.000 1.159 198 G CA 0.657 45.272 45.100 -0.809 0.000 0.784 198 G HN 0.551 nan 8.290 nan 0.000 0.535 199 T N -2.402 112.029 114.554 -0.205 0.000 3.144 199 T HA 0.335 4.681 4.350 -0.006 0.000 0.249 199 T C 0.809 175.445 174.700 -0.107 0.000 1.089 199 T CA -0.205 61.824 62.100 -0.118 0.000 0.989 199 T CB 0.236 69.053 68.868 -0.085 0.000 0.992 199 T HN 0.106 nan 8.240 nan 0.000 0.540 200 K N 2.122 122.447 120.400 -0.125 0.000 2.106 200 K HA 0.461 4.778 4.320 -0.006 0.000 0.246 200 K C -2.556 173.995 176.600 -0.082 0.000 0.987 200 K CA -2.509 53.720 56.287 -0.098 0.000 0.904 200 K CB 0.582 33.020 32.500 -0.104 0.000 1.071 200 K HN 0.079 nan 8.250 nan 0.000 0.453 201 P HA -0.058 nan 4.420 nan 0.000 0.265 201 P C 0.904 178.169 177.300 -0.058 0.000 1.193 201 P CA 0.037 63.100 63.100 -0.062 0.000 0.765 201 P CB 0.621 32.286 31.700 -0.058 0.000 0.823 202 V N 3.112 123.000 119.914 -0.044 0.000 2.370 202 V HA -0.334 3.783 4.120 -0.006 0.000 0.252 202 V C 2.531 178.580 176.094 -0.075 0.000 1.068 202 V CA 2.838 65.117 62.300 -0.034 0.000 1.061 202 V CB -1.500 30.308 31.823 -0.025 0.000 0.656 202 V HN 0.722 nan 8.190 nan 0.000 0.455 203 A N -1.151 121.621 122.820 -0.080 0.000 2.014 203 A HA -0.204 4.112 4.320 -0.006 0.000 0.218 203 A C 2.262 179.780 177.584 -0.109 0.000 1.163 203 A CA 1.701 53.677 52.037 -0.102 0.000 0.652 203 A CB -0.332 18.620 19.000 -0.078 0.000 0.808 203 A HN 0.633 nan 8.150 nan 0.000 0.449 204 E N -0.382 119.764 120.200 -0.090 0.000 2.086 204 E HA -0.061 4.285 4.350 -0.006 0.000 0.190 204 E C 1.860 178.401 176.600 -0.099 0.000 0.975 204 E CA 0.946 57.294 56.400 -0.087 0.000 0.813 204 E CB 0.004 29.660 29.700 -0.073 0.000 0.768 204 E HN 0.298 nan 8.360 nan 0.000 0.457 205 V N 1.814 121.671 119.914 -0.095 0.000 2.287 205 V HA -0.290 3.826 4.120 -0.006 0.000 0.248 205 V C 2.617 178.646 176.094 -0.108 0.000 1.053 205 V CA 2.014 64.263 62.300 -0.086 0.000 1.027 205 V CB -0.680 31.121 31.823 -0.037 0.000 0.646 205 V HN 0.302 nan 8.190 nan 0.000 0.447 206 R N 0.360 120.745 120.500 -0.192 0.000 2.091 206 R HA -0.202 4.135 4.340 -0.006 0.000 0.238 206 R C 2.294 178.383 176.300 -0.353 0.000 1.136 206 R CA 1.951 57.788 56.100 -0.439 0.000 0.959 206 R CB -0.563 29.406 30.300 -0.551 0.000 0.856 206 R HN 0.500 nan 8.270 nan 0.000 0.437 207 A N 1.308 124.001 122.820 -0.211 0.000 1.877 207 A HA -0.190 4.127 4.320 -0.006 0.000 0.216 207 A C 1.791 179.329 177.584 -0.076 0.000 1.186 207 A CA 1.881 53.842 52.037 -0.127 0.000 0.620 207 A CB -0.566 18.378 19.000 -0.093 0.000 0.822 207 A HN 0.357 nan 8.150 nan 0.000 0.443 208 D N 0.074 120.430 120.400 -0.073 0.000 2.123 208 D HA -0.130 4.507 4.640 -0.006 0.000 0.196 208 D C 1.955 178.246 176.300 -0.016 0.000 0.992 208 D CA 1.004 54.976 54.000 -0.045 0.000 0.833 208 D CB -0.385 40.380 40.800 -0.058 0.000 0.954 208 D HN 0.432 nan 8.370 nan 0.000 0.455 209 L N 0.861 122.087 121.223 0.005 0.000 2.079 209 L HA -0.184 4.152 4.340 -0.006 0.000 0.210 209 L C 2.300 179.257 176.870 0.146 0.000 1.081 209 L CA 1.218 56.115 54.840 0.096 0.000 0.752 209 L CB -0.353 41.853 42.059 0.245 0.000 0.896 209 L HN 0.090 nan 8.230 nan 0.000 0.433 210 E N 0.089 120.384 120.200 0.158 0.000 2.150 210 E HA -0.210 4.137 4.350 -0.006 0.000 0.193 210 E C 1.916 178.568 176.600 0.086 0.000 0.985 210 E CA 0.914 57.425 56.400 0.185 0.000 0.814 210 E CB 0.060 29.857 29.700 0.162 0.000 0.752 210 E HN 0.402 nan 8.360 nan 0.000 0.466 211 K N 0.126 120.550 120.400 0.041 0.000 2.486 211 K HA 0.055 4.371 4.320 -0.006 0.000 0.194 211 K C 1.612 178.220 176.600 0.014 0.000 1.033 211 K CA 0.387 56.687 56.287 0.023 0.000 1.004 211 K CB 0.327 32.831 32.500 0.006 0.000 0.798 211 K HN 0.112 nan 8.250 nan 0.000 0.495 212 I N -0.551 120.015 120.570 -0.007 0.000 3.172 212 I HA -0.077 4.089 4.170 -0.006 0.000 0.278 212 I C 1.441 177.486 176.117 -0.121 0.000 1.174 212 I CA 0.535 61.811 61.300 -0.041 0.000 1.445 212 I CB 0.301 38.253 38.000 -0.079 0.000 1.175 212 I HN 0.039 nan 8.210 nan 0.000 0.447 213 L N 0.027 121.139 121.223 -0.185 0.000 2.221 213 L HA 0.361 4.697 4.340 -0.006 0.000 0.202 213 L C 1.217 178.065 176.870 -0.038 0.000 1.074 213 L CA 0.516 55.155 54.840 -0.335 0.000 0.795 213 L CB -0.663 41.160 42.059 -0.394 0.000 0.960 213 L HN 0.356 nan 8.230 nan 0.000 0.458 214 G N 0.000 108.849 108.800 0.082 0.000 5.446 214 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 214 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 214 G CA 0.000 45.173 45.100 0.122 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925