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 1ngh_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGINLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.901 174.900 0.001 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 5 P HA 0.542 nan 4.420 nan 0.000 0.272 5 P C 0.099 177.406 177.300 0.011 0.000 1.230 5 P CA -0.110 62.995 63.100 0.008 0.000 0.788 5 P CB 0.949 32.653 31.700 0.007 0.000 0.949 6 A N 1.330 124.157 122.820 0.013 0.000 2.316 6 A HA 0.556 4.875 4.320 -0.001 0.000 0.284 6 A C 0.077 177.665 177.584 0.006 0.000 1.115 6 A CA -0.417 51.623 52.037 0.005 0.000 0.812 6 A CB 0.207 19.206 19.000 -0.001 0.000 1.064 6 A HN 0.453 nan 8.150 nan 0.000 0.489 7 V N -0.484 119.428 119.914 -0.003 0.000 3.019 7 V HA 0.955 5.075 4.120 -0.001 0.000 0.317 7 V C 0.319 176.402 176.094 -0.017 0.000 1.094 7 V CA -0.247 62.048 62.300 -0.009 0.000 1.000 7 V CB 1.532 33.348 31.823 -0.012 0.000 1.060 7 V HN 1.299 nan 8.190 nan 0.000 0.443 8 G N 1.682 110.468 108.800 -0.024 0.000 2.417 8 G HA2 0.730 4.689 3.960 -0.001 0.000 0.320 8 G HA3 0.730 4.689 3.960 -0.001 0.000 0.320 8 G C -1.056 173.829 174.900 -0.026 0.000 1.204 8 G CA -0.676 44.407 45.100 -0.027 0.000 0.923 8 G HN 0.777 nan 8.290 nan 0.000 0.466 9 I N 1.633 122.189 120.570 -0.024 0.000 2.498 9 I HA 0.244 4.413 4.170 -0.001 0.000 0.290 9 I C -0.777 175.328 176.117 -0.021 0.000 1.032 9 I CA -1.067 60.221 61.300 -0.020 0.000 1.073 9 I CB 2.519 40.510 38.000 -0.016 0.000 1.251 9 I HN 0.442 nan 8.210 nan 0.000 0.426 10 N N 6.534 125.226 118.700 -0.012 0.000 2.457 10 N HA 0.296 5.036 4.740 -0.001 0.000 0.250 10 N C -1.334 174.176 175.510 -0.001 0.000 0.982 10 N CA -0.441 52.601 53.050 -0.013 0.000 0.941 10 N CB 1.127 39.615 38.487 0.001 0.000 1.120 10 N HN 0.466 nan 8.380 nan 0.000 0.505 11 L N 4.037 125.252 121.223 -0.014 0.000 2.314 11 L HA 0.649 4.989 4.340 -0.001 0.000 0.275 11 L C 0.467 177.339 176.870 0.004 0.000 1.068 11 L CA -0.362 54.478 54.840 -0.000 0.000 0.894 11 L CB 0.125 42.181 42.059 -0.006 0.000 1.275 11 L HN 0.644 nan 8.230 nan 0.000 0.432 12 G N 1.934 110.757 108.800 0.038 0.000 2.511 12 G HA2 0.373 4.332 3.960 -0.001 0.000 0.316 12 G HA3 0.373 4.332 3.960 -0.001 0.000 0.316 12 G C 0.517 175.463 174.900 0.077 0.000 1.210 12 G CA 0.055 45.188 45.100 0.056 0.000 0.969 12 G HN 0.530 nan 8.290 nan 0.000 0.492 13 T N -0.284 114.327 114.554 0.095 0.000 2.821 13 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 13 T C 2.521 177.295 174.700 0.124 0.000 1.046 13 T CA 2.240 64.411 62.100 0.119 0.000 1.139 13 T CB -0.214 68.737 68.868 0.138 0.000 0.871 13 T HN 0.701 nan 8.240 nan 0.000 0.454 14 T N -2.165 112.472 114.554 0.137 0.000 2.999 14 T HA 0.283 4.632 4.350 -0.001 0.000 0.247 14 T C 0.060 174.682 174.700 -0.130 0.000 1.012 14 T CA -0.231 61.919 62.100 0.083 0.000 1.048 14 T CB 0.057 69.027 68.868 0.169 0.000 1.020 14 T HN 0.280 nan 8.240 nan 0.000 0.478 15 Y N 0.655 121.008 120.300 0.088 0.000 2.581 15 Y HA 0.717 5.266 4.550 -0.002 0.000 0.345 15 Y C -0.281 175.643 175.900 0.039 0.000 1.036 15 Y CA -1.138 56.997 58.100 0.059 0.000 1.042 15 Y CB 2.540 41.022 38.460 0.035 0.000 1.289 15 Y HN 0.006 nan 8.280 nan 0.000 0.471 16 S N 0.597 116.408 115.700 0.185 0.000 2.568 16 S HA 0.721 5.190 4.470 -0.001 0.000 0.293 16 S C -1.529 173.123 174.600 0.086 0.000 1.089 16 S CA -0.663 57.596 58.200 0.099 0.000 0.945 16 S CB 1.972 65.204 63.200 0.053 0.000 1.077 16 S HN 0.740 nan 8.310 nan 0.000 0.485 17 C N 2.106 121.434 119.300 0.046 0.000 2.783 17 C HA 0.842 5.301 4.460 -0.001 0.000 0.312 17 C C -1.002 173.989 174.990 0.000 0.000 1.182 17 C CA -0.300 58.732 59.018 0.024 0.000 1.432 17 C CB 0.818 28.571 27.740 0.023 0.000 1.933 17 C HN 0.750 nan 8.230 nan 0.000 0.473 18 V N 5.189 125.091 119.914 -0.020 0.000 2.588 18 V HA 0.941 5.060 4.120 -0.001 0.000 0.304 18 V C 0.143 176.195 176.094 -0.069 0.000 1.042 18 V CA 0.764 63.042 62.300 -0.036 0.000 0.877 18 V CB 1.572 33.375 31.823 -0.033 0.000 0.996 18 V HN 1.286 nan 8.190 nan 0.000 0.425 19 G N 3.687 112.446 108.800 -0.069 0.000 2.569 19 G HA2 0.710 4.669 3.960 -0.001 0.000 0.300 19 G HA3 0.710 4.669 3.960 -0.001 0.000 0.300 19 G C -1.679 173.165 174.900 -0.094 0.000 1.269 19 G CA -0.597 44.439 45.100 -0.107 0.000 0.959 19 G HN 1.206 nan 8.290 nan 0.000 0.478 20 V N 0.955 120.799 119.914 -0.116 0.000 2.733 20 V HA 0.688 4.807 4.120 -0.001 0.000 0.306 20 V C -1.661 174.408 176.094 -0.042 0.000 1.084 20 V CA -1.060 61.206 62.300 -0.057 0.000 0.905 20 V CB 1.586 33.380 31.823 -0.050 0.000 1.010 20 V HN 0.725 nan 8.190 nan 0.000 0.424 21 F N 6.184 126.054 119.950 -0.133 0.000 2.411 21 F HA 0.704 5.230 4.527 -0.002 0.000 0.355 21 F C -0.069 175.671 175.800 -0.100 0.000 1.117 21 F CA 0.347 58.269 58.000 -0.131 0.000 1.139 21 F CB 0.942 39.875 39.000 -0.112 0.000 1.120 21 F HN 0.654 nan 8.300 nan 0.000 0.493 22 Q N 4.899 124.333 119.800 -0.611 0.000 2.280 22 Q HA 0.243 4.582 4.340 -0.001 0.000 0.259 22 Q C -0.903 174.781 176.000 -0.527 0.000 0.964 22 Q CA -0.702 54.807 55.803 -0.490 0.000 0.844 22 Q CB 0.894 29.466 28.738 -0.275 0.000 1.334 22 Q HN 0.918 nan 8.270 nan 0.000 0.423 23 H N 2.327 121.162 119.070 -0.392 0.000 2.880 23 H HA -0.236 4.319 4.556 -0.001 0.000 0.304 23 H C 0.889 176.001 175.328 -0.360 0.000 1.259 23 H CA 0.917 56.801 56.048 -0.273 0.000 1.153 23 H CB -1.096 28.565 29.762 -0.168 0.000 1.395 23 H HN 1.126 nan 8.280 nan 0.000 0.420 24 G N -0.530 107.957 108.800 -0.523 0.000 2.257 24 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.267 24 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.267 24 G C 0.318 174.995 174.900 -0.372 0.000 0.984 24 G CA 1.027 45.954 45.100 -0.288 0.000 0.626 24 G HN 0.513 nan 8.290 nan 0.000 0.540 25 K N -0.263 119.819 120.400 -0.530 0.000 2.203 25 K HA 0.689 5.008 4.320 -0.001 0.000 0.251 25 K C -0.258 176.093 176.600 -0.415 0.000 0.944 25 K CA -0.852 55.257 56.287 -0.297 0.000 0.829 25 K CB 2.862 35.271 32.500 -0.152 0.000 1.125 25 K HN 0.029 nan 8.250 nan 0.000 0.430 26 V N 2.087 121.822 119.914 -0.298 0.000 2.427 26 V HA 0.232 4.351 4.120 -0.001 0.000 0.286 26 V C -0.471 175.431 176.094 -0.319 0.000 1.034 26 V CA -0.543 61.522 62.300 -0.391 0.000 0.893 26 V CB 1.353 32.621 31.823 -0.924 0.000 0.982 26 V HN 0.696 nan 8.190 nan 0.000 0.452 27 E N 4.583 124.632 120.200 -0.252 0.000 2.158 27 E HA 0.454 4.803 4.350 -0.001 0.000 0.271 27 E C -1.102 175.354 176.600 -0.241 0.000 0.911 27 E CA -0.513 55.755 56.400 -0.220 0.000 0.767 27 E CB 1.185 30.749 29.700 -0.227 0.000 1.120 27 E HN 0.420 nan 8.360 nan 0.000 0.405 28 I N 6.265 126.722 120.570 -0.188 0.000 2.297 28 I HA 0.246 4.415 4.170 -0.001 0.000 0.291 28 I C 0.030 176.017 176.117 -0.216 0.000 1.033 28 I CA -0.582 60.627 61.300 -0.152 0.000 1.253 28 I CB 0.478 38.442 38.000 -0.060 0.000 1.396 28 I HN 0.630 nan 8.210 nan 0.000 0.476 29 I N 5.821 126.234 120.570 -0.262 0.000 2.452 29 I HA 0.244 4.413 4.170 -0.001 0.000 0.287 29 I C 0.935 176.965 176.117 -0.145 0.000 1.079 29 I CA -0.130 60.981 61.300 -0.315 0.000 1.387 29 I CB 0.775 38.580 38.000 -0.326 0.000 1.404 29 I HN 0.595 nan 8.210 nan 0.000 0.522 30 A N 5.883 128.641 122.820 -0.103 0.000 2.304 30 A HA 0.458 4.778 4.320 -0.001 0.000 0.271 30 A C 0.077 177.659 177.584 -0.002 0.000 1.091 30 A CA -0.641 51.377 52.037 -0.033 0.000 0.812 30 A CB 0.425 19.418 19.000 -0.012 0.000 1.056 30 A HN 0.837 nan 8.150 nan 0.000 0.489 31 N N -0.009 118.696 118.700 0.007 0.000 2.495 31 N HA 0.174 4.913 4.740 -0.001 0.000 0.294 31 N C -0.055 175.468 175.510 0.021 0.000 1.276 31 N CA 0.171 53.230 53.050 0.016 0.000 0.973 31 N CB -0.254 38.241 38.487 0.014 0.000 1.143 31 N HN 0.550 nan 8.380 nan 0.000 0.589 32 D N -0.859 119.552 120.400 0.018 0.000 2.133 32 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 32 D C 1.161 177.468 176.300 0.013 0.000 0.997 32 D CA 1.567 55.577 54.000 0.016 0.000 0.840 32 D CB -0.132 40.674 40.800 0.010 0.000 0.947 32 D HN 0.581 nan 8.370 nan 0.000 0.452 33 Q N -0.546 119.259 119.800 0.009 0.000 2.482 33 Q HA 0.119 4.459 4.340 -0.001 0.000 0.209 33 Q C 1.132 177.137 176.000 0.008 0.000 0.961 33 Q CA 0.477 56.284 55.803 0.007 0.000 0.945 33 Q CB 0.531 29.271 28.738 0.004 0.000 1.012 33 Q HN 0.447 nan 8.270 nan 0.000 0.515 34 G N 1.261 110.068 108.800 0.011 0.000 2.179 34 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.260 34 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.260 34 G C -0.060 174.843 174.900 0.005 0.000 0.977 34 G CA -0.095 45.012 45.100 0.011 0.000 0.641 34 G HN 0.277 nan 8.290 nan 0.000 0.533 35 N N -0.167 118.537 118.700 0.006 0.000 2.530 35 N HA 0.403 5.142 4.740 -0.001 0.000 0.277 35 N C 1.241 176.751 175.510 -0.001 0.000 1.168 35 N CA -0.249 52.803 53.050 0.004 0.000 0.979 35 N CB 0.773 39.272 38.487 0.020 0.000 1.141 35 N HN 0.309 nan 8.380 nan 0.000 0.459 36 R N -0.471 120.021 120.500 -0.014 0.000 2.297 36 R HA 0.050 4.389 4.340 -0.001 0.000 0.197 36 R C 0.173 176.468 176.300 -0.009 0.000 0.943 36 R CA 0.484 56.571 56.100 -0.021 0.000 1.038 36 R CB 0.178 30.460 30.300 -0.029 0.000 0.957 36 R HN 0.677 nan 8.270 nan 0.000 0.484 37 T N -2.697 111.864 114.554 0.012 0.000 2.909 37 T HA 0.400 4.749 4.350 -0.001 0.000 0.299 37 T C -0.363 174.432 174.700 0.158 0.000 1.073 37 T CA -0.863 61.277 62.100 0.066 0.000 0.999 37 T CB 2.365 71.242 68.868 0.015 0.000 1.098 37 T HN -0.029 nan 8.240 nan 0.000 0.477 38 T N 0.374 115.045 114.554 0.196 0.000 2.876 38 T HA 0.681 5.030 4.350 -0.001 0.000 0.289 38 T C -3.120 171.653 174.700 0.121 0.000 1.014 38 T CA -2.305 59.891 62.100 0.160 0.000 0.986 38 T CB 1.313 70.216 68.868 0.059 0.000 1.021 38 T HN 0.408 nan 8.240 nan 0.000 0.458 39 P HA 0.166 nan 4.420 nan 0.000 0.266 39 P C -0.173 177.097 177.300 -0.049 0.000 1.195 39 P CA -0.119 62.762 63.100 -0.366 0.000 0.768 39 P CB 0.351 31.763 31.700 -0.481 0.000 0.838 40 S N 1.916 117.634 115.700 0.030 0.000 3.697 40 S HA 0.182 4.651 4.470 -0.001 0.000 0.207 40 S C -0.442 174.221 174.600 0.105 0.000 1.459 40 S CA 0.089 58.326 58.200 0.061 0.000 1.122 40 S CB -1.191 62.028 63.200 0.031 0.000 1.311 40 S HN 0.310 nan 8.310 nan 0.000 0.487 41 Y N 0.197 120.425 120.300 -0.120 0.000 2.429 41 Y HA 0.598 5.147 4.550 -0.001 0.000 0.342 41 Y C 0.022 175.821 175.900 -0.168 0.000 1.004 41 Y CA -1.258 56.782 58.100 -0.100 0.000 1.075 41 Y CB 1.421 39.828 38.460 -0.090 0.000 1.214 41 Y HN -0.025 nan 8.280 nan 0.000 0.455 42 V N 2.489 122.318 119.914 -0.142 0.000 2.638 42 V HA 0.873 4.992 4.120 -0.001 0.000 0.306 42 V C -0.707 175.120 176.094 -0.445 0.000 1.052 42 V CA -0.966 61.122 62.300 -0.354 0.000 0.885 42 V CB 1.560 33.103 31.823 -0.467 0.000 0.999 42 V HN 0.854 nan 8.190 nan 0.000 0.424 43 A N 4.320 126.817 122.820 -0.538 0.000 2.386 43 A HA 0.965 5.284 4.320 -0.001 0.000 0.311 43 A C -1.407 175.804 177.584 -0.621 0.000 1.068 43 A CA -0.385 51.409 52.037 -0.406 0.000 0.743 43 A CB 1.189 20.122 19.000 -0.113 0.000 1.258 43 A HN 0.604 nan 8.150 nan 0.000 0.429 44 F N 1.083 121.030 119.950 -0.004 0.000 2.495 44 F HA 0.683 5.208 4.527 -0.002 0.000 0.327 44 F C 0.978 176.884 175.800 0.176 0.000 1.103 44 F CA -0.038 57.998 58.000 0.061 0.000 0.949 44 F CB 2.675 41.702 39.000 0.046 0.000 1.142 44 F HN 0.743 nan 8.300 nan 0.000 0.457 45 T N -2.716 112.092 114.554 0.424 0.000 2.693 45 T HA 0.323 4.672 4.350 -0.001 0.000 0.278 45 T C 0.411 175.246 174.700 0.225 0.000 0.994 45 T CA -0.703 61.559 62.100 0.269 0.000 1.033 45 T CB 1.417 70.383 68.868 0.164 0.000 1.342 45 T HN 0.338 nan 8.240 nan 0.000 0.538 46 D N 0.961 121.423 120.400 0.104 0.000 2.144 46 D HA -0.026 4.613 4.640 -0.001 0.000 0.200 46 D C 2.145 178.426 176.300 -0.031 0.000 0.978 46 D CA 2.202 56.210 54.000 0.013 0.000 0.833 46 D CB -0.357 40.452 40.800 0.015 0.000 0.961 46 D HN 0.822 nan 8.370 nan 0.000 0.470 47 T N -2.387 112.189 114.554 0.035 0.000 3.015 47 T HA 0.099 4.448 4.350 -0.001 0.000 0.250 47 T C 0.802 175.571 174.700 0.114 0.000 1.057 47 T CA -0.137 61.984 62.100 0.035 0.000 1.066 47 T CB 0.708 69.599 68.868 0.037 0.000 0.959 47 T HN 0.331 nan 8.240 nan 0.000 0.488 48 E N 0.183 120.521 120.200 0.229 0.000 2.456 48 E HA 0.502 4.851 4.350 -0.001 0.000 0.278 48 E C -1.449 175.362 176.600 0.352 0.000 1.034 48 E CA -1.310 55.273 56.400 0.305 0.000 0.846 48 E CB 1.524 31.307 29.700 0.137 0.000 1.460 48 E HN 0.083 nan 8.360 nan 0.000 0.463 49 R N 1.257 121.833 120.500 0.126 0.000 2.388 49 R HA 0.366 4.705 4.340 -0.001 0.000 0.314 49 R C -1.275 174.921 176.300 -0.174 0.000 0.959 49 R CA -0.638 55.366 56.100 -0.159 0.000 0.851 49 R CB 0.756 30.918 30.300 -0.229 0.000 1.168 49 R HN 0.342 nan 8.270 nan 0.000 0.472 50 L N 6.128 127.211 121.223 -0.233 0.000 2.322 50 L HA 0.575 4.914 4.340 -0.001 0.000 0.279 50 L C -0.022 176.718 176.870 -0.217 0.000 1.036 50 L CA -0.705 54.037 54.840 -0.163 0.000 0.807 50 L CB 1.448 43.446 42.059 -0.101 0.000 1.226 50 L HN 0.655 nan 8.230 nan 0.000 0.433 51 I N 0.902 121.385 120.570 -0.144 0.000 2.582 51 I HA 0.680 4.849 4.170 -0.001 0.000 0.292 51 I C 0.629 176.703 176.117 -0.072 0.000 1.066 51 I CA -0.407 60.814 61.300 -0.131 0.000 1.053 51 I CB 2.021 39.942 38.000 -0.132 0.000 1.241 51 I HN 0.742 nan 8.210 nan 0.000 0.421 52 G N 4.589 113.361 108.800 -0.047 0.000 2.496 52 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.243 52 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.243 52 G C 0.368 175.232 174.900 -0.059 0.000 1.176 52 G CA 0.305 45.384 45.100 -0.036 0.000 0.940 52 G HN 0.572 nan 8.290 nan 0.000 0.573 53 D N 0.735 121.104 120.400 -0.052 0.000 2.104 53 D HA -0.047 4.593 4.640 -0.001 0.000 0.194 53 D C 2.863 179.124 176.300 -0.066 0.000 0.994 53 D CA 2.407 56.369 54.000 -0.064 0.000 0.830 53 D CB -0.745 40.038 40.800 -0.029 0.000 0.959 53 D HN 0.868 nan 8.370 nan 0.000 0.452 54 A N 1.109 123.901 122.820 -0.046 0.000 1.986 54 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 54 A C 2.306 179.865 177.584 -0.042 0.000 1.171 54 A CA 2.398 54.412 52.037 -0.038 0.000 0.640 54 A CB -0.544 18.436 19.000 -0.033 0.000 0.811 54 A HN 0.275 nan 8.150 nan 0.000 0.451 55 A N -0.535 122.256 122.820 -0.049 0.000 1.854 55 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 55 A C 2.128 179.705 177.584 -0.012 0.000 1.192 55 A CA 1.749 53.773 52.037 -0.023 0.000 0.611 55 A CB -0.430 18.567 19.000 -0.005 0.000 0.832 55 A HN 0.493 nan 8.150 nan 0.000 0.442 56 K N -0.167 120.154 120.400 -0.132 0.000 2.147 56 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 56 K C 0.796 177.296 176.600 -0.168 0.000 1.049 56 K CA 1.277 57.369 56.287 -0.324 0.000 0.936 56 K CB -0.151 31.949 32.500 -0.666 0.000 0.722 56 K HN 0.371 nan 8.250 nan 0.000 0.446 57 N N 1.327 119.966 118.700 -0.102 0.000 2.571 57 N HA -0.117 4.622 4.740 -0.001 0.000 0.189 57 N C 0.354 175.852 175.510 -0.020 0.000 1.154 57 N CA 0.768 53.785 53.050 -0.056 0.000 0.907 57 N CB 0.416 38.878 38.487 -0.041 0.000 0.977 57 N HN 0.473 nan 8.380 nan 0.000 0.449 58 Q N -2.398 117.400 119.800 -0.003 0.000 2.028 58 Q HA 0.228 4.568 4.340 -0.001 0.000 0.207 58 Q C 1.046 177.084 176.000 0.062 0.000 0.776 58 Q CA -0.179 55.641 55.803 0.028 0.000 1.015 58 Q CB -0.395 28.361 28.738 0.030 0.000 1.215 58 Q HN -0.070 nan 8.270 nan 0.000 0.445 59 V N 0.998 120.957 119.914 0.075 0.000 2.324 59 V HA -0.275 3.844 4.120 -0.001 0.000 0.250 59 V C 2.071 178.244 176.094 0.131 0.000 1.060 59 V CA 2.569 64.955 62.300 0.143 0.000 1.042 59 V CB -0.583 31.350 31.823 0.184 0.000 0.650 59 V HN 0.582 nan 8.190 nan 0.000 0.450 60 A N -1.269 121.605 122.820 0.089 0.000 2.121 60 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 60 A C 2.187 179.818 177.584 0.079 0.000 1.154 60 A CA 2.089 54.175 52.037 0.082 0.000 0.679 60 A CB -0.440 18.595 19.000 0.057 0.000 0.795 60 A HN 0.640 nan 8.150 nan 0.000 0.458 61 M N -1.835 117.810 119.600 0.076 0.000 2.552 61 M HA 0.103 4.582 4.480 -0.001 0.000 0.264 61 M C 0.412 176.764 176.300 0.086 0.000 1.159 61 M CA 0.752 56.094 55.300 0.070 0.000 1.176 61 M CB 0.490 33.125 32.600 0.057 0.000 1.327 61 M HN 0.347 nan 8.290 nan 0.000 0.481 62 N N 0.382 119.145 118.700 0.105 0.000 2.696 62 N HA 0.218 4.957 4.740 -0.001 0.000 0.308 62 N C -2.145 173.463 175.510 0.163 0.000 1.915 62 N CA -1.953 51.171 53.050 0.124 0.000 0.906 62 N CB 0.552 39.109 38.487 0.118 0.000 1.284 62 N HN 0.097 nan 8.380 nan 0.000 0.488 63 P HA -0.139 nan 4.420 nan 0.000 0.215 63 P C 1.004 178.451 177.300 0.245 0.000 1.153 63 P CA 1.559 64.790 63.100 0.218 0.000 0.853 63 P CB -0.017 31.792 31.700 0.182 0.000 0.788 64 T N -3.909 110.764 114.554 0.198 0.000 3.023 64 T HA 0.041 4.390 4.350 -0.001 0.000 0.266 64 T C 1.417 176.254 174.700 0.227 0.000 1.093 64 T CA 0.691 62.914 62.100 0.205 0.000 1.129 64 T CB -0.724 68.235 68.868 0.151 0.000 0.899 64 T HN 0.050 nan 8.240 nan 0.000 0.491 65 N N 0.994 119.822 118.700 0.214 0.000 2.203 65 N HA 0.112 4.852 4.740 -0.001 0.000 0.207 65 N C -0.504 175.136 175.510 0.217 0.000 1.130 65 N CA 0.097 53.288 53.050 0.235 0.000 0.861 65 N CB 0.935 39.568 38.487 0.243 0.000 1.005 65 N HN 0.333 nan 8.380 nan 0.000 0.507 66 T N 1.434 116.104 114.554 0.194 0.000 2.770 66 T HA 0.362 4.711 4.350 -0.001 0.000 0.297 66 T C 0.239 174.966 174.700 0.045 0.000 0.997 66 T CA -0.341 61.847 62.100 0.148 0.000 0.949 66 T CB 1.939 70.963 68.868 0.261 0.000 0.941 66 T HN -0.257 nan 8.240 nan 0.000 0.457 67 V N 5.873 125.637 119.914 -0.249 0.000 2.539 67 V HA 0.792 4.911 4.120 -0.001 0.000 0.292 67 V C -0.280 175.445 176.094 -0.616 0.000 1.045 67 V CA -0.644 61.188 62.300 -0.780 0.000 0.945 67 V CB 0.473 31.840 31.823 -0.760 0.000 0.993 67 V HN 0.870 nan 8.190 nan 0.000 0.464 68 F N 0.068 119.587 119.950 -0.717 0.000 2.985 68 F HA 0.690 5.216 4.527 -0.001 0.000 0.322 68 F C -0.015 175.556 175.800 -0.382 0.000 1.187 68 F CA -1.384 56.218 58.000 -0.664 0.000 0.910 68 F CB 0.766 39.107 39.000 -1.099 0.000 1.411 68 F HN 0.396 nan 8.300 nan 0.000 0.492 69 D N -0.353 120.112 120.400 0.108 0.000 2.983 69 D HA -0.194 4.445 4.640 -0.001 0.000 0.225 69 D C 1.310 177.571 176.300 -0.064 0.000 1.174 69 D CA 1.148 55.235 54.000 0.146 0.000 0.831 69 D CB -1.158 39.897 40.800 0.424 0.000 1.104 69 D HN 0.955 nan 8.370 nan 0.000 0.421 70 A N -0.012 122.710 122.820 -0.162 0.000 2.070 70 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 70 A C 2.044 179.621 177.584 -0.012 0.000 1.159 70 A CA 1.956 53.897 52.037 -0.160 0.000 0.656 70 A CB -0.250 18.646 19.000 -0.175 0.000 0.800 70 A HN 0.336 nan 8.150 nan 0.000 0.453 71 K N -0.268 120.169 120.400 0.063 0.000 2.209 71 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 71 K C 2.074 178.805 176.600 0.218 0.000 1.048 71 K CA 1.121 57.505 56.287 0.161 0.000 0.940 71 K CB -0.115 32.488 32.500 0.171 0.000 0.729 71 K HN 0.485 nan 8.250 nan 0.000 0.451 72 R N -0.177 120.450 120.500 0.211 0.000 2.148 72 R HA -0.024 4.315 4.340 -0.001 0.000 0.223 72 R C 1.806 178.231 176.300 0.209 0.000 1.088 72 R CA 0.513 56.773 56.100 0.267 0.000 0.985 72 R CB 0.050 30.608 30.300 0.430 0.000 0.880 72 R HN 0.146 nan 8.270 nan 0.000 0.451 73 L N 0.727 122.028 121.223 0.131 0.000 2.168 73 L HA 0.136 4.476 4.340 -0.001 0.000 0.203 73 L C 1.347 178.242 176.870 0.041 0.000 1.078 73 L CA 0.368 55.264 54.840 0.092 0.000 0.780 73 L CB -0.707 41.367 42.059 0.025 0.000 0.939 73 L HN 0.135 nan 8.230 nan 0.000 0.451 74 I N 1.060 121.644 120.570 0.024 0.000 3.163 74 I HA -0.147 4.022 4.170 -0.001 0.000 0.332 74 I C 1.461 177.532 176.117 -0.078 0.000 1.205 74 I CA 1.357 62.657 61.300 0.000 0.000 1.473 74 I CB 0.313 38.338 38.000 0.042 0.000 1.300 74 I HN 0.624 nan 8.210 nan 0.000 0.532 75 G N 5.469 114.237 108.800 -0.054 0.000 2.186 75 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.266 75 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.266 75 G C 0.499 175.352 174.900 -0.077 0.000 0.982 75 G CA 0.684 45.733 45.100 -0.085 0.000 0.670 75 G HN 0.721 nan 8.290 nan 0.000 0.533 76 R N -0.503 119.973 120.500 -0.039 0.000 2.782 76 R HA 0.738 5.077 4.340 -0.001 0.000 0.258 76 R C 0.501 176.826 176.300 0.042 0.000 1.055 76 R CA -0.926 55.168 56.100 -0.011 0.000 1.065 76 R CB 0.736 31.035 30.300 -0.002 0.000 1.172 76 R HN 0.261 nan 8.270 nan 0.000 0.510 77 R N 0.856 121.386 120.500 0.050 0.000 2.668 77 R HA 0.178 4.517 4.340 -0.001 0.000 0.279 77 R C 0.572 176.947 176.300 0.126 0.000 0.976 77 R CA -0.487 55.672 56.100 0.097 0.000 0.978 77 R CB 0.785 31.133 30.300 0.079 0.000 1.133 77 R HN 0.551 nan 8.270 nan 0.000 0.484 78 F N 2.317 122.299 119.950 0.054 0.000 2.134 78 F HA -0.212 4.313 4.527 -0.002 0.000 0.299 78 F C 1.750 177.576 175.800 0.044 0.000 1.097 78 F CA 2.047 60.082 58.000 0.059 0.000 1.264 78 F CB 0.119 39.151 39.000 0.053 0.000 1.001 78 F HN 0.636 nan 8.300 nan 0.000 0.479 79 D N -0.888 119.625 120.400 0.188 0.000 2.350 79 D HA -0.187 4.452 4.640 -0.001 0.000 0.216 79 D C 0.261 176.558 176.300 -0.004 0.000 0.968 79 D CA 0.452 54.509 54.000 0.096 0.000 0.894 79 D CB -0.985 39.885 40.800 0.116 0.000 0.909 79 D HN 0.340 nan 8.370 nan 0.000 0.520 80 D N 0.802 121.189 120.400 -0.022 0.000 2.450 80 D HA 0.094 4.733 4.640 -0.001 0.000 0.247 80 D C 1.200 177.462 176.300 -0.064 0.000 1.162 80 D CA 0.062 54.045 54.000 -0.029 0.000 0.879 80 D CB 1.451 42.243 40.800 -0.013 0.000 1.163 80 D HN 0.073 nan 8.370 nan 0.000 0.472 81 A N 3.875 126.669 122.820 -0.043 0.000 1.986 81 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 81 A C 2.253 179.801 177.584 -0.059 0.000 1.171 81 A CA 1.139 53.143 52.037 -0.054 0.000 0.640 81 A CB -0.298 18.682 19.000 -0.033 0.000 0.811 81 A HN 0.559 nan 8.150 nan 0.000 0.451 82 V N -0.457 119.440 119.914 -0.028 0.000 2.261 82 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 82 V C 2.574 178.651 176.094 -0.030 0.000 1.047 82 V CA 2.078 64.379 62.300 0.002 0.000 1.015 82 V CB -0.963 30.888 31.823 0.047 0.000 0.642 82 V HN 0.391 nan 8.190 nan 0.000 0.446 83 V N -0.328 119.563 119.914 -0.037 0.000 2.287 83 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 83 V C 2.626 178.600 176.094 -0.200 0.000 1.053 83 V CA 1.935 64.201 62.300 -0.057 0.000 1.027 83 V CB -0.829 30.934 31.823 -0.101 0.000 0.646 83 V HN 0.521 nan 8.190 nan 0.000 0.447 84 Q N 0.004 119.658 119.800 -0.243 0.000 2.135 84 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 84 Q C 2.509 178.356 176.000 -0.255 0.000 0.981 84 Q CA 2.085 57.730 55.803 -0.263 0.000 0.856 84 Q CB -0.612 28.006 28.738 -0.201 0.000 0.902 84 Q HN 0.680 nan 8.270 nan 0.000 0.425 85 S N 1.119 116.685 115.700 -0.223 0.000 2.357 85 S HA -0.096 4.373 4.470 -0.001 0.000 0.221 85 S C 1.459 175.821 174.600 -0.397 0.000 1.031 85 S CA 1.013 59.065 58.200 -0.247 0.000 0.982 85 S CB -0.139 62.969 63.200 -0.153 0.000 0.853 85 S HN 0.317 nan 8.310 nan 0.000 0.458 86 D N 2.454 122.608 120.400 -0.410 0.000 2.104 86 D HA -0.122 4.517 4.640 -0.001 0.000 0.194 86 D C 2.034 177.549 176.300 -1.310 0.000 0.994 86 D CA 1.283 54.845 54.000 -0.730 0.000 0.830 86 D CB -0.490 39.917 40.800 -0.655 0.000 0.959 86 D HN 0.529 nan 8.370 nan 0.000 0.452 87 M N -0.282 118.717 119.600 -1.001 0.000 2.426 87 M HA -0.090 4.389 4.480 -0.001 0.000 0.261 87 M C 1.279 177.266 176.300 -0.521 0.000 1.068 87 M CA 1.443 56.386 55.300 -0.596 0.000 1.066 87 M CB -0.464 32.090 32.600 -0.077 0.000 1.399 87 M HN -0.190 nan 8.290 nan 0.000 0.449 88 K N -0.163 119.821 120.400 -0.693 0.000 2.555 88 K HA -0.027 4.292 4.320 -0.001 0.000 0.193 88 K C 0.798 176.950 176.600 -0.746 0.000 1.032 88 K CA 0.584 56.470 56.287 -0.669 0.000 1.004 88 K CB -0.102 31.951 32.500 -0.745 0.000 0.804 88 K HN 0.623 nan 8.250 nan 0.000 0.496 89 H N -1.879 116.953 119.070 -0.398 0.000 3.170 89 H HA 0.090 4.646 4.556 -0.002 0.000 0.264 89 H C -0.105 175.101 175.328 -0.204 0.000 1.113 89 H CA -0.275 55.599 56.048 -0.290 0.000 1.194 89 H CB 0.299 29.878 29.762 -0.306 0.000 1.553 89 H HN 0.067 nan 8.280 nan 0.000 0.538 90 W N 4.243 125.396 121.300 -0.244 0.000 2.316 90 W HA 0.239 4.899 4.660 -0.001 0.000 0.311 90 W C -1.484 174.712 176.519 -0.539 0.000 1.217 90 W CA -2.459 54.508 57.345 -0.628 0.000 1.199 90 W CB 0.512 29.127 29.460 -1.409 0.000 1.202 90 W HN 0.024 nan 8.180 nan 0.000 0.528 91 P HA -0.063 nan 4.420 nan 0.000 0.245 91 P C -0.080 177.243 177.300 0.039 0.000 1.212 91 P CA 0.618 63.733 63.100 0.024 0.000 0.774 91 P CB 0.025 31.838 31.700 0.189 0.000 0.999 92 F N -1.641 118.354 119.950 0.074 0.000 2.497 92 F HA 0.633 5.160 4.527 -0.001 0.000 0.331 92 F C 0.409 176.241 175.800 0.052 0.000 1.060 92 F CA -2.210 55.803 58.000 0.022 0.000 0.989 92 F CB 0.231 39.180 39.000 -0.085 0.000 1.245 92 F HN -0.397 nan 8.300 nan 0.000 0.486 93 M N 2.055 121.833 119.600 0.297 0.000 2.216 93 M HA 0.476 4.956 4.480 -0.001 0.000 0.356 93 M C -1.244 175.212 176.300 0.260 0.000 1.205 93 M CA -0.653 54.771 55.300 0.207 0.000 1.122 93 M CB 1.566 34.243 32.600 0.129 0.000 1.571 93 M HN 0.489 nan 8.290 nan 0.000 0.464 94 V N 5.236 125.300 119.914 0.251 0.000 2.376 94 V HA 0.429 4.549 4.120 -0.001 0.000 0.287 94 V C -0.147 176.138 176.094 0.318 0.000 1.015 94 V CA -0.788 61.688 62.300 0.294 0.000 0.834 94 V CB 1.338 33.385 31.823 0.372 0.000 1.001 94 V HN 0.720 nan 8.190 nan 0.000 0.428 95 V N 1.972 122.001 119.914 0.191 0.000 3.093 95 V HA 0.727 4.846 4.120 -0.001 0.000 0.320 95 V C -0.252 175.763 176.094 -0.132 0.000 1.093 95 V CA -0.826 61.492 62.300 0.031 0.000 1.016 95 V CB 2.144 33.933 31.823 -0.056 0.000 1.096 95 V HN 0.714 nan 8.190 nan 0.000 0.452 96 N N 1.600 119.983 118.700 -0.529 0.000 2.469 96 N HA 0.278 5.017 4.740 -0.001 0.000 0.253 96 N C -1.227 174.103 175.510 -0.299 0.000 0.970 96 N CA -0.259 52.372 53.050 -0.698 0.000 0.940 96 N CB 1.180 38.841 38.487 -1.377 0.000 1.128 96 N HN 0.968 nan 8.380 nan 0.000 0.503 97 D N 3.512 123.836 120.400 -0.128 0.000 2.477 97 D HA 0.289 4.928 4.640 -0.001 0.000 0.239 97 D C -0.257 176.052 176.300 0.015 0.000 1.102 97 D CA -0.304 53.667 54.000 -0.049 0.000 0.901 97 D CB 0.260 41.050 40.800 -0.016 0.000 1.026 97 D HN 0.741 nan 8.370 nan 0.000 0.515 98 A N 2.853 125.658 122.820 -0.026 0.000 2.791 98 A HA -0.115 4.204 4.320 -0.001 0.000 0.292 98 A C 1.440 179.037 177.584 0.022 0.000 1.487 98 A CA 1.646 53.682 52.037 -0.002 0.000 0.760 98 A CB -1.911 17.099 19.000 0.016 0.000 1.031 98 A HN 1.313 nan 8.150 nan 0.000 0.503 99 G N -2.077 106.735 108.800 0.020 0.000 2.284 99 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.230 99 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.230 99 G C 0.249 175.237 174.900 0.147 0.000 1.021 99 G CA 0.412 45.560 45.100 0.080 0.000 0.619 99 G HN 1.184 nan 8.290 nan 0.000 0.510 100 R N 1.944 122.530 120.500 0.144 0.000 2.357 100 R HA 0.417 4.756 4.340 -0.001 0.000 0.296 100 R C -2.454 174.001 176.300 0.258 0.000 1.052 100 R CA -1.375 54.852 56.100 0.211 0.000 0.988 100 R CB 1.352 31.811 30.300 0.264 0.000 1.025 100 R HN 0.282 nan 8.270 nan 0.000 0.469 101 P HA 0.244 nan 4.420 nan 0.000 0.282 101 P C -1.059 176.363 177.300 0.202 0.000 1.249 101 P CA -0.384 62.928 63.100 0.353 0.000 0.806 101 P CB 1.269 33.166 31.700 0.329 0.000 0.984 102 K N 1.106 121.575 120.400 0.115 0.000 2.501 102 K HA 0.413 4.733 4.320 -0.001 0.000 0.252 102 K C -0.899 175.702 176.600 0.001 0.000 0.934 102 K CA -1.051 55.210 56.287 -0.043 0.000 0.797 102 K CB 2.508 34.856 32.500 -0.253 0.000 1.270 102 K HN 0.151 nan 8.250 nan 0.000 0.431 103 V N 2.526 122.425 119.914 -0.025 0.000 2.583 103 V HA 0.139 4.258 4.120 -0.001 0.000 0.287 103 V C -0.014 176.071 176.094 -0.015 0.000 1.051 103 V CA -0.221 62.070 62.300 -0.015 0.000 1.010 103 V CB 1.220 32.945 31.823 -0.164 0.000 0.988 103 V HN 0.699 nan 8.190 nan 0.000 0.478 104 Q N 3.603 123.417 119.800 0.023 0.000 2.327 104 Q HA 0.651 4.990 4.340 -0.001 0.000 0.270 104 Q C -1.084 174.925 176.000 0.015 0.000 1.022 104 Q CA -0.458 55.334 55.803 -0.019 0.000 0.773 104 Q CB 1.945 30.674 28.738 -0.016 0.000 1.251 104 Q HN 0.771 nan 8.270 nan 0.000 0.457 105 V N 0.197 120.090 119.914 -0.036 0.000 3.126 105 V HA 0.636 4.755 4.120 -0.001 0.000 0.314 105 V C -0.887 175.203 176.094 -0.007 0.000 1.138 105 V CA -0.985 61.317 62.300 0.005 0.000 1.034 105 V CB 1.978 33.789 31.823 -0.020 0.000 1.075 105 V HN 0.833 nan 8.190 nan 0.000 0.442 106 E N 1.055 121.299 120.200 0.073 0.000 2.114 106 E HA 0.375 4.724 4.350 -0.001 0.000 0.266 106 E C -2.210 174.502 176.600 0.188 0.000 0.896 106 E CA -0.631 55.820 56.400 0.085 0.000 0.750 106 E CB 1.371 31.119 29.700 0.080 0.000 1.121 106 E HN 0.771 nan 8.360 nan 0.000 0.413 107 Y N 4.417 124.719 120.300 0.002 0.000 2.328 107 Y HA 0.242 4.791 4.550 -0.001 0.000 0.336 107 Y C -0.415 175.515 175.900 0.050 0.000 0.960 107 Y CA -1.228 56.912 58.100 0.067 0.000 1.134 107 Y CB 0.813 39.297 38.460 0.040 0.000 1.166 107 Y HN 0.635 nan 8.280 nan 0.000 0.464 108 K N 4.908 125.130 120.400 -0.296 0.000 3.148 108 K HA -0.237 4.082 4.320 -0.001 0.000 0.267 108 K C 0.996 177.507 176.600 -0.148 0.000 0.996 108 K CA 0.885 56.977 56.287 -0.325 0.000 0.737 108 K CB -1.570 30.582 32.500 -0.579 0.000 1.308 108 K HN 1.315 nan 8.250 nan 0.000 0.470 109 G N -0.528 108.236 108.800 -0.059 0.000 2.302 109 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.263 109 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.263 109 G C 0.010 174.893 174.900 -0.029 0.000 0.995 109 G CA 0.813 45.894 45.100 -0.031 0.000 0.622 109 G HN 0.400 nan 8.290 nan 0.000 0.538 110 E N 1.239 121.413 120.200 -0.043 0.000 2.249 110 E HA 0.471 4.820 4.350 -0.001 0.000 0.280 110 E C 0.010 176.597 176.600 -0.023 0.000 1.016 110 E CA -0.104 56.275 56.400 -0.036 0.000 0.830 110 E CB 1.100 30.772 29.700 -0.047 0.000 1.081 110 E HN 0.164 nan 8.360 nan 0.000 0.395 111 T N 3.638 118.168 114.554 -0.041 0.000 2.794 111 T HA 0.291 4.640 4.350 -0.001 0.000 0.296 111 T C 0.108 174.738 174.700 -0.118 0.000 0.949 111 T CA -0.089 61.976 62.100 -0.059 0.000 1.101 111 T CB 0.482 69.317 68.868 -0.056 0.000 0.905 111 T HN 0.146 nan 8.240 nan 0.000 0.516 112 K N 1.587 121.882 120.400 -0.174 0.000 2.443 112 K HA 0.697 5.016 4.320 -0.001 0.000 0.251 112 K C -0.725 175.604 176.600 -0.451 0.000 0.972 112 K CA -0.817 55.257 56.287 -0.354 0.000 0.833 112 K CB 2.024 34.264 32.500 -0.434 0.000 1.317 112 K HN 0.649 nan 8.250 nan 0.000 0.441 113 S N 0.740 116.053 115.700 -0.646 0.000 2.549 113 S HA 0.766 5.235 4.470 -0.001 0.000 0.280 113 S C -1.216 172.910 174.600 -0.790 0.000 1.109 113 S CA -0.817 57.068 58.200 -0.525 0.000 0.905 113 S CB 0.674 63.663 63.200 -0.351 0.000 1.081 113 S HN 0.341 nan 8.310 nan 0.000 0.477 114 F N 0.365 120.135 119.950 -0.301 0.000 2.603 114 F HA 0.575 5.101 4.527 -0.003 0.000 0.317 114 F C -0.716 174.922 175.800 -0.271 0.000 1.066 114 F CA -1.052 56.792 58.000 -0.261 0.000 0.941 114 F CB 1.172 40.070 39.000 -0.170 0.000 1.291 114 F HN 0.568 nan 8.300 nan 0.000 0.472 115 Y N 1.797 122.178 120.300 0.136 0.000 2.301 115 Y HA 0.264 4.815 4.550 0.001 0.000 0.325 115 Y C -1.503 174.422 175.900 0.042 0.000 1.203 115 Y CA -1.811 56.326 58.100 0.062 0.000 1.255 115 Y CB 0.454 38.939 38.460 0.040 0.000 1.232 115 Y HN 0.348 nan 8.280 nan 0.000 0.501 116 P HA -0.272 nan 4.420 nan 0.000 0.218 116 P C 1.181 178.509 177.300 0.047 0.000 1.152 116 P CA 2.214 65.346 63.100 0.053 0.000 0.857 116 P CB 0.258 31.988 31.700 0.049 0.000 0.787 117 E N 0.226 120.476 120.200 0.085 0.000 2.204 117 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 117 E C 1.604 178.235 176.600 0.052 0.000 0.989 117 E CA 1.258 57.691 56.400 0.054 0.000 0.824 117 E CB -0.921 28.803 29.700 0.040 0.000 0.756 117 E HN 0.416 nan 8.360 nan 0.000 0.477 118 E N 1.036 121.295 120.200 0.099 0.000 2.072 118 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 118 E C 2.392 178.971 176.600 -0.034 0.000 0.982 118 E CA 1.106 57.555 56.400 0.082 0.000 0.803 118 E CB 0.015 29.847 29.700 0.220 0.000 0.755 118 E HN 0.085 nan 8.360 nan 0.000 0.453 119 V N 1.287 121.156 119.914 -0.075 0.000 2.261 119 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 119 V C 2.302 178.321 176.094 -0.126 0.000 1.047 119 V CA 1.974 64.171 62.300 -0.171 0.000 1.015 119 V CB -0.571 31.134 31.823 -0.198 0.000 0.642 119 V HN 0.187 nan 8.190 nan 0.000 0.446 120 S N 0.880 116.535 115.700 -0.074 0.000 2.400 120 S HA -0.200 4.270 4.470 -0.001 0.000 0.232 120 S C 2.203 176.780 174.600 -0.040 0.000 1.025 120 S CA 1.678 59.849 58.200 -0.048 0.000 0.993 120 S CB -0.422 62.771 63.200 -0.013 0.000 0.808 120 S HN 0.844 nan 8.310 nan 0.000 0.478 121 S N 1.470 117.150 115.700 -0.032 0.000 2.423 121 S HA -0.011 4.458 4.470 -0.001 0.000 0.231 121 S C 1.790 176.364 174.600 -0.043 0.000 1.014 121 S CA 0.848 59.033 58.200 -0.024 0.000 0.965 121 S CB -0.481 62.716 63.200 -0.005 0.000 0.785 121 S HN 0.413 nan 8.310 nan 0.000 0.495 122 M N 1.013 120.566 119.600 -0.077 0.000 2.099 122 M HA -0.030 4.450 4.480 -0.001 0.000 0.262 122 M C 2.255 178.503 176.300 -0.087 0.000 1.067 122 M CA 1.344 56.582 55.300 -0.102 0.000 1.124 122 M CB -0.598 31.897 32.600 -0.175 0.000 1.353 122 M HN 0.233 nan 8.290 nan 0.000 0.410 123 V N 0.266 120.131 119.914 -0.082 0.000 2.358 123 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 123 V C 2.304 178.377 176.094 -0.035 0.000 1.047 123 V CA 1.265 63.531 62.300 -0.057 0.000 1.035 123 V CB -0.629 31.166 31.823 -0.047 0.000 0.658 123 V HN 0.339 nan 8.190 nan 0.000 0.452 124 L N 0.096 121.301 121.223 -0.030 0.000 2.083 124 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 124 L C 2.580 179.440 176.870 -0.017 0.000 1.083 124 L CA 2.210 57.039 54.840 -0.018 0.000 0.752 124 L CB -1.429 40.622 42.059 -0.014 0.000 0.899 124 L HN 0.347 nan 8.230 nan 0.000 0.433 125 T N -1.163 113.377 114.554 -0.023 0.000 2.821 125 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 125 T C 1.917 176.606 174.700 -0.018 0.000 1.046 125 T CA 1.532 63.620 62.100 -0.019 0.000 1.139 125 T CB -0.030 68.824 68.868 -0.023 0.000 0.871 125 T HN 0.226 nan 8.240 nan 0.000 0.454 126 K N 0.651 121.035 120.400 -0.026 0.000 2.057 126 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 126 K C 2.180 178.774 176.600 -0.010 0.000 1.049 126 K CA 1.170 57.444 56.287 -0.022 0.000 0.931 126 K CB -0.153 32.328 32.500 -0.031 0.000 0.714 126 K HN 0.081 nan 8.250 nan 0.000 0.440 127 M N 1.277 120.871 119.600 -0.009 0.000 2.132 127 M HA -0.110 4.369 4.480 -0.001 0.000 0.263 127 M C 2.133 178.431 176.300 -0.003 0.000 1.065 127 M CA 1.649 56.946 55.300 -0.005 0.000 1.122 127 M CB -0.927 31.669 32.600 -0.006 0.000 1.365 127 M HN 0.227 nan 8.290 nan 0.000 0.411 128 K N 1.040 121.438 120.400 -0.003 0.000 2.057 128 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 128 K C 1.803 178.408 176.600 0.009 0.000 1.049 128 K CA 1.873 58.161 56.287 0.002 0.000 0.931 128 K CB -0.042 32.458 32.500 -0.000 0.000 0.714 128 K HN 0.565 nan 8.250 nan 0.000 0.440 129 E N 0.306 120.510 120.200 0.007 0.000 2.152 129 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 129 E C 2.086 178.699 176.600 0.022 0.000 0.983 129 E CA 0.859 57.267 56.400 0.012 0.000 0.818 129 E CB -0.335 29.369 29.700 0.006 0.000 0.758 129 E HN 0.342 nan 8.360 nan 0.000 0.467 130 I N 1.892 122.474 120.570 0.019 0.000 2.179 130 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 130 I C 2.728 178.875 176.117 0.050 0.000 1.088 130 I CA 1.215 62.532 61.300 0.028 0.000 1.357 130 I CB -0.337 37.669 38.000 0.011 0.000 1.051 130 I HN 0.226 nan 8.210 nan 0.000 0.409 131 A N 0.503 123.343 122.820 0.034 0.000 1.858 131 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 131 A C 2.198 179.839 177.584 0.095 0.000 1.190 131 A CA 1.818 53.885 52.037 0.050 0.000 0.617 131 A CB -0.716 18.295 19.000 0.019 0.000 0.827 131 A HN 0.445 nan 8.150 nan 0.000 0.443 132 E N -0.271 119.963 120.200 0.058 0.000 2.118 132 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 132 E C 2.267 178.898 176.600 0.051 0.000 0.992 132 E CA 0.988 57.416 56.400 0.047 0.000 0.804 132 E CB -0.322 29.393 29.700 0.026 0.000 0.741 132 E HN 0.631 nan 8.360 nan 0.000 0.458 133 A N 0.681 123.537 122.820 0.059 0.000 1.933 133 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 133 A C 1.981 179.603 177.584 0.063 0.000 1.175 133 A CA 1.327 53.394 52.037 0.050 0.000 0.628 133 A CB -0.591 18.441 19.000 0.052 0.000 0.814 133 A HN 0.393 nan 8.150 nan 0.000 0.444 134 Y N 0.188 120.480 120.300 -0.012 0.000 2.153 134 Y HA -0.005 4.543 4.550 -0.002 0.000 0.289 134 Y C 1.947 177.837 175.900 -0.017 0.000 1.119 134 Y CA 1.662 59.753 58.100 -0.015 0.000 1.116 134 Y CB -0.282 38.168 38.460 -0.017 0.000 1.004 134 Y HN 0.157 nan 8.280 nan 0.000 0.501 135 L N 0.091 121.407 121.223 0.154 0.000 2.265 135 L HA -0.077 4.262 4.340 -0.001 0.000 0.215 135 L C 1.689 178.536 176.870 -0.039 0.000 1.117 135 L CA 1.155 56.026 54.840 0.052 0.000 0.782 135 L CB -1.149 40.967 42.059 0.095 0.000 0.914 135 L HN 0.646 nan 8.230 nan 0.000 0.441 136 G N 0.934 109.714 108.800 -0.034 0.000 2.221 136 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.265 136 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.265 136 G C -0.042 174.846 174.900 -0.020 0.000 1.041 136 G CA 0.871 45.947 45.100 -0.040 0.000 0.807 136 G HN 0.413 nan 8.290 nan 0.000 0.502 137 K N -0.771 119.627 120.400 -0.004 0.000 2.597 137 K HA 0.607 4.926 4.320 -0.001 0.000 0.282 137 K C 0.220 176.825 176.600 0.007 0.000 0.975 137 K CA 0.006 56.292 56.287 -0.001 0.000 0.867 137 K CB 0.249 32.746 32.500 -0.004 0.000 1.465 137 K HN 0.212 nan 8.250 nan 0.000 0.417 138 T N 1.137 115.694 114.554 0.005 0.000 2.928 138 T HA 0.304 4.654 4.350 -0.001 0.000 0.305 138 T C -0.132 174.573 174.700 0.008 0.000 1.035 138 T CA -0.538 61.566 62.100 0.007 0.000 1.145 138 T CB 0.464 69.335 68.868 0.004 0.000 0.963 138 T HN 0.255 nan 8.240 nan 0.000 0.545 139 V N 3.796 123.716 119.914 0.009 0.000 2.370 139 V HA 0.297 4.416 4.120 -0.001 0.000 0.283 139 V C 0.755 176.852 176.094 0.005 0.000 1.023 139 V CA -0.389 61.916 62.300 0.008 0.000 0.857 139 V CB 1.268 33.098 31.823 0.011 0.000 0.985 139 V HN 1.100 nan 8.190 nan 0.000 0.443 140 T N 3.201 117.757 114.554 0.003 0.000 3.205 140 T HA 0.120 4.469 4.350 -0.001 0.000 0.238 140 T C 0.653 175.353 174.700 -0.001 0.000 0.974 140 T CA 0.109 62.209 62.100 0.001 0.000 1.246 140 T CB 0.050 68.918 68.868 0.001 0.000 1.007 140 T HN 0.633 nan 8.240 nan 0.000 0.414 141 N N 1.410 120.109 118.700 -0.001 0.000 2.530 141 N HA 0.571 5.310 4.740 -0.001 0.000 0.273 141 N C -0.745 174.761 175.510 -0.006 0.000 1.173 141 N CA -0.118 52.930 53.050 -0.004 0.000 0.967 141 N CB 0.813 39.297 38.487 -0.004 0.000 1.109 141 N HN 0.528 nan 8.380 nan 0.000 0.453 142 A N 0.949 123.763 122.820 -0.009 0.000 2.612 142 A HA 0.649 4.969 4.320 -0.001 0.000 0.293 142 A C -1.533 176.041 177.584 -0.018 0.000 1.075 142 A CA -0.621 51.408 52.037 -0.013 0.000 0.680 142 A CB 1.203 20.196 19.000 -0.011 0.000 1.279 142 A HN 0.385 nan 8.150 nan 0.000 0.411 143 V N 1.357 121.257 119.914 -0.023 0.000 2.444 143 V HA 0.543 4.662 4.120 -0.001 0.000 0.294 143 V C -0.465 175.610 176.094 -0.033 0.000 1.022 143 V CA -0.455 61.827 62.300 -0.031 0.000 0.850 143 V CB 1.409 33.209 31.823 -0.039 0.000 0.992 143 V HN 0.746 nan 8.190 nan 0.000 0.426 144 V N 3.869 123.763 119.914 -0.033 0.000 2.667 144 V HA 0.644 4.763 4.120 -0.001 0.000 0.308 144 V C 0.416 176.477 176.094 -0.055 0.000 1.048 144 V CA -0.530 61.749 62.300 -0.036 0.000 0.928 144 V CB 2.324 34.133 31.823 -0.024 0.000 1.004 144 V HN 0.966 nan 8.190 nan 0.000 0.444 145 T N 0.906 115.418 114.554 -0.069 0.000 2.943 145 T HA 0.821 5.170 4.350 -0.001 0.000 0.284 145 T C -0.624 173.983 174.700 -0.155 0.000 1.015 145 T CA -0.795 61.242 62.100 -0.106 0.000 1.042 145 T CB 2.013 70.819 68.868 -0.103 0.000 1.055 145 T HN 0.542 nan 8.240 nan 0.000 0.500 146 V N 1.885 121.660 119.914 -0.231 0.000 3.120 146 V HA 0.507 4.626 4.120 -0.001 0.000 0.303 146 V C -2.703 173.061 176.094 -0.549 0.000 1.238 146 V CA -2.364 59.686 62.300 -0.417 0.000 1.008 146 V CB 2.778 34.440 31.823 -0.269 0.000 1.064 146 V HN 0.775 nan 8.190 nan 0.000 0.434 147 P HA 0.178 nan 4.420 nan 0.000 0.270 147 P C 0.228 177.146 177.300 -0.637 0.000 1.227 147 P CA 0.529 63.111 63.100 -0.864 0.000 0.788 147 P CB 0.682 31.489 31.700 -1.489 0.000 0.926 148 A N 1.745 124.325 122.820 -0.401 0.000 1.969 148 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 148 A C 1.562 179.106 177.584 -0.066 0.000 1.169 148 A CA 1.506 53.447 52.037 -0.160 0.000 0.635 148 A CB -1.644 17.337 19.000 -0.031 0.000 0.810 148 A HN 0.749 nan 8.150 nan 0.000 0.445 149 Y N -3.813 116.520 120.300 0.056 0.000 2.529 149 Y HA 0.456 5.006 4.550 -0.001 0.000 0.290 149 Y C 0.094 176.148 175.900 0.257 0.000 1.177 149 Y CA -1.562 56.612 58.100 0.125 0.000 1.305 149 Y CB -0.705 37.816 38.460 0.101 0.000 1.047 149 Y HN 0.068 nan 8.280 nan 0.000 0.522 150 F N 4.188 124.007 119.950 -0.218 0.000 2.504 150 F HA 0.130 4.655 4.527 -0.002 0.000 0.369 150 F C 0.679 176.463 175.800 -0.027 0.000 1.082 150 F CA -1.431 56.506 58.000 -0.104 0.000 1.216 150 F CB -0.144 38.758 39.000 -0.164 0.000 1.108 150 F HN 0.293 nan 8.300 nan 0.000 0.554 151 N N 1.616 120.363 118.700 0.078 0.000 2.322 151 N HA 0.036 4.776 4.740 -0.001 0.000 0.270 151 N C 0.602 176.125 175.510 0.021 0.000 1.286 151 N CA -0.306 52.768 53.050 0.040 0.000 0.948 151 N CB 0.311 38.804 38.487 0.009 0.000 1.164 151 N HN 0.402 nan 8.380 nan 0.000 0.551 152 D N -0.798 119.610 120.400 0.013 0.000 2.182 152 D HA -0.116 4.524 4.640 -0.001 0.000 0.201 152 D C 1.464 177.758 176.300 -0.010 0.000 0.986 152 D CA 1.203 55.207 54.000 0.007 0.000 0.847 152 D CB -0.291 40.512 40.800 0.005 0.000 0.942 152 D HN 0.536 nan 8.370 nan 0.000 0.467 153 S N 0.741 116.423 115.700 -0.031 0.000 2.345 153 S HA -0.156 4.313 4.470 -0.001 0.000 0.220 153 S C 1.986 176.545 174.600 -0.070 0.000 1.031 153 S CA 0.864 59.035 58.200 -0.048 0.000 0.996 153 S CB -0.183 62.984 63.200 -0.056 0.000 0.882 153 S HN 0.351 nan 8.310 nan 0.000 0.445 154 Q N 0.643 120.362 119.800 -0.136 0.000 2.084 154 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 154 Q C 2.418 178.423 176.000 0.009 0.000 0.978 154 Q CA 1.161 56.829 55.803 -0.225 0.000 0.844 154 Q CB -0.176 28.114 28.738 -0.746 0.000 0.898 154 Q HN 0.424 nan 8.270 nan 0.000 0.426 155 R N 0.104 120.645 120.500 0.069 0.000 2.092 155 R HA -0.105 4.234 4.340 -0.001 0.000 0.231 155 R C 2.400 178.728 176.300 0.046 0.000 1.119 155 R CA 0.885 57.045 56.100 0.101 0.000 0.970 155 R CB -0.072 30.273 30.300 0.075 0.000 0.864 155 R HN 0.267 nan 8.270 nan 0.000 0.440 156 Q N 0.427 120.237 119.800 0.016 0.000 2.002 156 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 156 Q C 2.230 178.231 176.000 0.000 0.000 0.988 156 Q CA 1.994 57.798 55.803 0.001 0.000 0.843 156 Q CB -0.312 28.417 28.738 -0.014 0.000 0.908 156 Q HN 0.341 nan 8.270 nan 0.000 0.420 157 A N 0.124 122.940 122.820 -0.006 0.000 1.948 157 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 157 A C 2.295 179.892 177.584 0.021 0.000 1.177 157 A CA 2.197 54.232 52.037 -0.003 0.000 0.636 157 A CB -0.855 18.137 19.000 -0.013 0.000 0.815 157 A HN 0.447 nan 8.150 nan 0.000 0.449 158 T N -0.597 113.986 114.554 0.048 0.000 2.777 158 T HA -0.116 4.234 4.350 -0.001 0.000 0.266 158 T C 1.970 176.687 174.700 0.029 0.000 1.040 158 T CA 1.530 63.665 62.100 0.059 0.000 1.141 158 T CB -0.148 68.780 68.868 0.100 0.000 0.868 158 T HN 0.627 nan 8.240 nan 0.000 0.444 159 K N 0.877 121.290 120.400 0.021 0.000 2.057 159 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 159 K C 1.742 178.344 176.600 0.004 0.000 1.049 159 K CA 1.592 57.884 56.287 0.008 0.000 0.931 159 K CB -0.134 32.369 32.500 0.005 0.000 0.714 159 K HN 0.169 nan 8.250 nan 0.000 0.440 160 D N 0.619 121.020 120.400 0.002 0.000 2.097 160 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 160 D C 1.832 178.134 176.300 0.004 0.000 0.989 160 D CA 1.448 55.446 54.000 -0.003 0.000 0.827 160 D CB -0.286 40.506 40.800 -0.014 0.000 0.966 160 D HN 0.365 nan 8.370 nan 0.000 0.456 161 A N 0.825 123.651 122.820 0.010 0.000 1.986 161 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 161 A C 2.351 179.939 177.584 0.006 0.000 1.171 161 A CA 2.259 54.303 52.037 0.012 0.000 0.640 161 A CB -1.028 17.980 19.000 0.014 0.000 0.811 161 A HN 0.326 nan 8.150 nan 0.000 0.451 162 G N -0.583 108.220 108.800 0.005 0.000 2.404 162 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.215 162 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.215 162 G C 1.774 176.675 174.900 0.001 0.000 1.174 162 G CA 2.006 47.106 45.100 0.001 0.000 0.780 162 G HN 0.668 nan 8.290 nan 0.000 0.537 163 T N 0.793 115.348 114.554 0.002 0.000 2.708 163 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 163 T C 2.511 177.215 174.700 0.006 0.000 1.037 163 T CA 1.399 63.500 62.100 0.002 0.000 1.146 163 T CB -0.472 68.396 68.868 0.000 0.000 0.865 163 T HN 0.552 nan 8.240 nan 0.000 0.435 164 I N -0.233 120.342 120.570 0.009 0.000 2.916 164 I HA 0.299 4.468 4.170 -0.001 0.000 0.267 164 I C 2.338 178.463 176.117 0.013 0.000 1.263 164 I CA 0.966 62.275 61.300 0.015 0.000 1.471 164 I CB -0.568 37.448 38.000 0.026 0.000 1.089 164 I HN 0.265 nan 8.210 nan 0.000 0.468 165 A N 1.333 124.157 122.820 0.007 0.000 2.251 165 A HA 0.446 4.765 4.320 -0.001 0.000 0.209 165 A C 1.816 179.402 177.584 0.003 0.000 1.187 165 A CA 0.513 52.551 52.037 0.002 0.000 0.823 165 A CB -0.706 18.292 19.000 -0.003 0.000 0.846 165 A HN 0.847 nan 8.150 nan 0.000 0.486 166 G N -1.522 107.281 108.800 0.005 0.000 2.147 166 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.244 166 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.244 166 G C -0.292 174.609 174.900 0.002 0.000 1.005 166 G CA 0.285 45.387 45.100 0.004 0.000 0.713 166 G HN 0.388 nan 8.290 nan 0.000 0.515 167 L N 0.868 122.092 121.223 0.001 0.000 2.307 167 L HA 0.469 4.808 4.340 -0.001 0.000 0.284 167 L C 0.428 177.297 176.870 -0.002 0.000 1.023 167 L CA -1.178 53.662 54.840 -0.001 0.000 0.810 167 L CB 1.645 43.702 42.059 -0.003 0.000 1.231 167 L HN 0.307 nan 8.230 nan 0.000 0.423 168 N N 3.497 122.195 118.700 -0.002 0.000 2.602 168 N HA 0.113 4.852 4.740 -0.001 0.000 0.238 168 N C -0.942 174.565 175.510 -0.006 0.000 1.084 168 N CA -0.437 52.611 53.050 -0.003 0.000 0.952 168 N CB 0.699 39.184 38.487 -0.003 0.000 1.244 168 N HN 0.340 nan 8.380 nan 0.000 0.512 169 V N 5.291 125.201 119.914 -0.006 0.000 2.400 169 V HA -0.056 4.063 4.120 -0.001 0.000 0.263 169 V C 1.659 177.747 176.094 -0.010 0.000 1.026 169 V CA -0.123 62.172 62.300 -0.009 0.000 1.077 169 V CB 0.513 32.331 31.823 -0.008 0.000 1.054 169 V HN 0.691 nan 8.190 nan 0.000 0.477 170 L N 4.082 125.297 121.223 -0.013 0.000 2.093 170 L HA 0.092 4.431 4.340 -0.001 0.000 0.208 170 L C 1.126 177.986 176.870 -0.017 0.000 1.085 170 L CA 1.521 56.352 54.840 -0.014 0.000 0.755 170 L CB -0.503 41.546 42.059 -0.017 0.000 0.904 170 L HN 0.764 nan 8.230 nan 0.000 0.435 171 R N -1.701 118.787 120.500 -0.021 0.000 2.687 171 R HA 0.415 4.755 4.340 -0.001 0.000 0.265 171 R C -1.928 174.354 176.300 -0.030 0.000 1.048 171 R CA -0.449 55.637 56.100 -0.024 0.000 0.884 171 R CB 0.790 31.073 30.300 -0.029 0.000 1.258 171 R HN -0.197 nan 8.270 nan 0.000 0.469 172 I N 5.557 126.109 120.570 -0.031 0.000 2.390 172 I HA 0.409 4.578 4.170 -0.001 0.000 0.283 172 I C 0.095 176.178 176.117 -0.056 0.000 1.016 172 I CA -0.567 60.711 61.300 -0.038 0.000 1.151 172 I CB 0.806 38.794 38.000 -0.020 0.000 1.293 172 I HN 0.623 nan 8.210 nan 0.000 0.458 173 I N 3.687 124.209 120.570 -0.080 0.000 2.750 173 I HA 0.597 4.767 4.170 -0.001 0.000 0.308 173 I C -0.012 176.023 176.117 -0.137 0.000 1.016 173 I CA -0.857 60.378 61.300 -0.108 0.000 1.098 173 I CB 1.645 39.569 38.000 -0.126 0.000 1.279 173 I HN 0.254 nan 8.210 nan 0.000 0.454 174 N N 3.105 121.709 118.700 -0.159 0.000 2.508 174 N HA 0.071 4.810 4.740 -0.001 0.000 0.264 174 N C 0.520 175.921 175.510 -0.182 0.000 1.216 174 N CA -0.083 52.858 53.050 -0.181 0.000 0.943 174 N CB 0.992 39.381 38.487 -0.164 0.000 1.113 174 N HN 0.684 nan 8.380 nan 0.000 0.447 175 E N 1.497 121.586 120.200 -0.185 0.000 2.077 175 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 175 E C -0.808 175.729 176.600 -0.105 0.000 0.989 175 E CA 1.085 57.401 56.400 -0.141 0.000 0.800 175 E CB -0.524 29.089 29.700 -0.145 0.000 0.746 175 E HN 0.597 nan 8.360 nan 0.000 0.452 176 P HA -0.116 nan 4.420 nan 0.000 0.218 176 P C 1.135 178.379 177.300 -0.093 0.000 1.149 176 P CA 1.363 64.431 63.100 -0.053 0.000 0.817 176 P CB 0.049 31.732 31.700 -0.028 0.000 0.785 177 T N 0.234 114.655 114.554 -0.222 0.000 2.777 177 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 177 T C 2.099 176.589 174.700 -0.349 0.000 1.040 177 T CA 1.555 63.358 62.100 -0.495 0.000 1.141 177 T CB -0.754 67.694 68.868 -0.700 0.000 0.868 177 T HN 0.069 nan 8.240 nan 0.000 0.444 178 A N 1.525 124.218 122.820 -0.212 0.000 1.902 178 A HA 0.119 4.438 4.320 -0.001 0.000 0.217 178 A C 2.631 180.183 177.584 -0.054 0.000 1.181 178 A CA 1.866 53.831 52.037 -0.120 0.000 0.623 178 A CB -1.096 17.849 19.000 -0.091 0.000 0.818 178 A HN 0.501 nan 8.150 nan 0.000 0.443 179 A N -0.090 122.710 122.820 -0.034 0.000 1.877 179 A HA 0.135 4.454 4.320 -0.001 0.000 0.216 179 A C 2.532 180.171 177.584 0.091 0.000 1.186 179 A CA 2.215 54.264 52.037 0.019 0.000 0.620 179 A CB -1.098 17.938 19.000 0.060 0.000 0.822 179 A HN 1.089 nan 8.150 nan 0.000 0.443 180 A N 0.035 122.926 122.820 0.117 0.000 1.883 180 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 180 A C 2.090 179.807 177.584 0.223 0.000 1.186 180 A CA 1.626 53.801 52.037 0.231 0.000 0.624 180 A CB -0.690 18.539 19.000 0.383 0.000 0.822 180 A HN 0.512 nan 8.150 nan 0.000 0.444 181 I N -0.180 120.480 120.570 0.150 0.000 2.454 181 I HA -0.272 3.897 4.170 -0.001 0.000 0.254 181 I C 2.827 178.998 176.117 0.090 0.000 1.156 181 I CA 0.829 62.209 61.300 0.134 0.000 1.433 181 I CB -0.277 37.758 38.000 0.059 0.000 1.082 181 I HN 0.374 nan 8.210 nan 0.000 0.432 182 A N 0.105 122.931 122.820 0.010 0.000 1.930 182 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 182 A C 1.857 179.253 177.584 -0.314 0.000 1.175 182 A CA 1.483 53.422 52.037 -0.163 0.000 0.627 182 A CB -0.665 18.082 19.000 -0.421 0.000 0.815 182 A HN 0.444 nan 8.150 nan 0.000 0.443 183 Y N -0.914 119.361 120.300 -0.042 0.000 2.466 183 Y HA 0.349 4.899 4.550 -0.001 0.000 0.272 183 Y C 1.781 177.692 175.900 0.019 0.000 1.169 183 Y CA 0.001 58.078 58.100 -0.037 0.000 1.285 183 Y CB -0.041 38.398 38.460 -0.035 0.000 1.078 183 Y HN 0.436 nan 8.280 nan 0.000 0.523 184 G N 0.567 109.469 108.800 0.171 0.000 2.147 184 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 184 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 184 G C 0.601 175.574 174.900 0.122 0.000 1.005 184 G CA 0.398 45.580 45.100 0.136 0.000 0.713 184 G HN 0.422 nan 8.290 nan 0.000 0.515 185 L N 0.624 121.937 121.223 0.150 0.000 2.660 185 L HA 0.181 4.520 4.340 -0.001 0.000 0.238 185 L C 1.878 178.773 176.870 0.043 0.000 1.161 185 L CA 0.787 55.686 54.840 0.098 0.000 0.937 185 L CB -0.148 41.980 42.059 0.115 0.000 1.122 185 L HN 0.463 nan 8.230 nan 0.000 0.435 186 D N -0.891 119.555 120.400 0.077 0.000 2.389 186 D HA -0.026 4.613 4.640 -0.001 0.000 0.206 186 D C 0.537 176.819 176.300 -0.031 0.000 1.055 186 D CA -0.180 53.817 54.000 -0.005 0.000 0.856 186 D CB 0.272 41.209 40.800 0.228 0.000 0.957 186 D HN 0.186 nan 8.370 nan 0.000 0.509 187 K N 1.289 121.692 120.400 0.005 0.000 2.414 187 K HA 0.117 4.436 4.320 -0.001 0.000 0.272 187 K C 0.213 176.799 176.600 -0.023 0.000 0.993 187 K CA 0.103 56.391 56.287 0.002 0.000 0.964 187 K CB 0.918 33.429 32.500 0.019 0.000 0.925 187 K HN -0.023 nan 8.250 nan 0.000 0.487 188 K N 1.914 122.302 120.400 -0.019 0.000 2.316 188 K HA 0.070 4.390 4.320 -0.001 0.000 0.289 188 K C 0.472 177.063 176.600 -0.014 0.000 1.070 188 K CA -0.237 56.035 56.287 -0.025 0.000 0.928 188 K CB 0.715 33.204 32.500 -0.019 0.000 1.039 188 K HN 0.395 nan 8.250 nan 0.000 0.480 189 V N -0.473 119.431 119.914 -0.016 0.000 3.176 189 V HA 0.306 4.425 4.120 -0.001 0.000 0.332 189 V C 0.659 176.747 176.094 -0.009 0.000 1.414 189 V CA -0.117 62.178 62.300 -0.009 0.000 1.133 189 V CB -0.130 31.689 31.823 -0.007 0.000 1.088 189 V HN 0.931 nan 8.190 nan 0.000 0.473 190 G N 0.372 109.165 108.800 -0.012 0.000 2.372 190 G HA2 0.268 4.227 3.960 -0.001 0.000 0.297 190 G HA3 0.268 4.227 3.960 -0.001 0.000 0.297 190 G C 0.160 175.056 174.900 -0.006 0.000 1.005 190 G CA 0.525 45.619 45.100 -0.010 0.000 1.173 190 G HN 2.297 nan 8.290 nan 0.000 0.511 191 A N -0.712 122.104 122.820 -0.005 0.000 2.550 191 A HA 0.686 5.005 4.320 -0.001 0.000 0.295 191 A C -0.427 177.165 177.584 0.012 0.000 1.001 191 A CA -0.202 51.840 52.037 0.008 0.000 0.660 191 A CB 0.510 19.519 19.000 0.015 0.000 1.308 191 A HN 0.562 nan 8.150 nan 0.000 0.426 192 E N 0.115 120.332 120.200 0.029 0.000 2.313 192 E HA 0.455 4.804 4.350 -0.001 0.000 0.276 192 E C -0.050 176.589 176.600 0.066 0.000 1.031 192 E CA -0.268 56.141 56.400 0.015 0.000 0.857 192 E CB 0.855 30.561 29.700 0.010 0.000 1.040 192 E HN 0.512 nan 8.360 nan 0.000 0.408 193 R N 2.926 123.411 120.500 -0.026 0.000 2.561 193 R HA 0.285 4.625 4.340 -0.001 0.000 0.297 193 R C -1.268 174.847 176.300 -0.309 0.000 0.969 193 R CA -0.469 55.593 56.100 -0.065 0.000 0.879 193 R CB 0.963 31.303 30.300 0.067 0.000 1.178 193 R HN 0.455 nan 8.270 nan 0.000 0.445 194 N N 2.225 120.499 118.700 -0.710 0.000 2.421 194 N HA 0.399 5.138 4.740 -0.001 0.000 0.285 194 N C -1.419 173.953 175.510 -0.229 0.000 1.027 194 N CA -0.679 52.129 53.050 -0.402 0.000 0.918 194 N CB 2.304 40.543 38.487 -0.414 0.000 1.152 194 N HN 0.143 nan 8.380 nan 0.000 0.485 195 V N 2.656 122.515 119.914 -0.092 0.000 2.656 195 V HA 0.408 4.527 4.120 -0.001 0.000 0.307 195 V C -0.560 175.532 176.094 -0.004 0.000 1.051 195 V CA -0.844 61.437 62.300 -0.033 0.000 0.893 195 V CB 1.965 33.806 31.823 0.029 0.000 0.999 195 V HN 0.505 nan 8.190 nan 0.000 0.426 196 L N 5.476 126.687 121.223 -0.020 0.000 2.305 196 L HA 0.632 4.971 4.340 -0.001 0.000 0.284 196 L C -1.002 175.904 176.870 0.059 0.000 1.013 196 L CA -0.381 54.474 54.840 0.025 0.000 0.819 196 L CB 1.034 43.097 42.059 0.006 0.000 1.227 196 L HN 0.465 nan 8.230 nan 0.000 0.417 197 I N 5.454 126.082 120.570 0.096 0.000 2.312 197 I HA 0.210 4.380 4.170 -0.001 0.000 0.290 197 I C -0.650 175.578 176.117 0.186 0.000 1.008 197 I CA -0.154 61.220 61.300 0.123 0.000 1.226 197 I CB 0.956 39.006 38.000 0.084 0.000 1.371 197 I HN 0.541 nan 8.210 nan 0.000 0.468 198 F N 6.316 126.317 119.950 0.084 0.000 2.332 198 F HA 0.381 4.907 4.527 -0.001 0.000 0.368 198 F C -0.241 175.676 175.800 0.194 0.000 1.110 198 F CA -0.423 57.678 58.000 0.167 0.000 1.087 198 F CB 0.653 39.760 39.000 0.179 0.000 1.235 198 F HN 0.375 nan 8.300 nan 0.000 0.470 199 D N 6.539 126.960 120.400 0.036 0.000 2.453 199 D HA 0.288 4.927 4.640 -0.001 0.000 0.238 199 D C -1.775 174.613 176.300 0.146 0.000 1.088 199 D CA -0.291 53.764 54.000 0.091 0.000 0.854 199 D CB 1.380 42.214 40.800 0.056 0.000 1.076 199 D HN 0.497 nan 8.370 nan 0.000 0.533 200 L N 4.485 125.784 121.223 0.126 0.000 2.388 200 L HA 0.732 5.072 4.340 -0.001 0.000 0.267 200 L C 0.251 177.182 176.870 0.102 0.000 0.995 200 L CA -0.257 54.639 54.840 0.093 0.000 0.864 200 L CB 1.273 43.282 42.059 -0.083 0.000 1.216 200 L HN 0.413 nan 8.230 nan 0.000 0.430 201 G N 2.095 110.954 108.800 0.097 0.000 2.849 201 G HA2 0.418 4.377 3.960 -0.001 0.000 0.174 201 G HA3 0.418 4.377 3.960 -0.001 0.000 0.174 201 G C 0.711 175.661 174.900 0.082 0.000 1.370 201 G CA -0.029 45.128 45.100 0.095 0.000 1.040 201 G HN 0.664 nan 8.290 nan 0.000 0.582 202 G N -1.009 107.864 108.800 0.122 0.000 2.403 202 G HA2 0.270 4.229 3.960 -0.001 0.000 0.216 202 G HA3 0.270 4.229 3.960 -0.001 0.000 0.216 202 G C 1.196 176.131 174.900 0.058 0.000 1.154 202 G CA 1.596 46.771 45.100 0.124 0.000 0.784 202 G HN 1.149 nan 8.290 nan 0.000 0.538 203 G N -1.157 107.686 108.800 0.071 0.000 3.215 203 G HA2 0.378 4.337 3.960 -0.001 0.000 0.236 203 G HA3 0.378 4.337 3.960 -0.001 0.000 0.236 203 G C 0.354 175.273 174.900 0.032 0.000 1.029 203 G CA 0.891 46.022 45.100 0.050 0.000 0.909 203 G HN 0.704 nan 8.290 nan 0.000 0.543 204 T N -2.073 112.516 114.554 0.059 0.000 2.907 204 T HA 0.695 5.044 4.350 -0.001 0.000 0.292 204 T C -1.682 173.110 174.700 0.153 0.000 1.043 204 T CA -0.966 61.180 62.100 0.075 0.000 1.003 204 T CB 2.718 71.635 68.868 0.082 0.000 1.084 204 T HN 0.073 nan 8.240 nan 0.000 0.483 205 F N 2.045 121.960 119.950 -0.059 0.000 2.496 205 F HA 0.562 5.088 4.527 -0.001 0.000 0.341 205 F C -1.509 174.229 175.800 -0.102 0.000 1.134 205 F CA -1.696 56.239 58.000 -0.109 0.000 0.968 205 F CB 1.105 40.035 39.000 -0.117 0.000 1.205 205 F HN 0.611 nan 8.300 nan 0.000 0.436 206 D N 5.295 125.544 120.400 -0.252 0.000 2.505 206 D HA 0.495 5.134 4.640 -0.001 0.000 0.249 206 D C -1.037 175.004 176.300 -0.431 0.000 1.082 206 D CA -0.195 53.621 54.000 -0.307 0.000 0.839 206 D CB 3.015 43.802 40.800 -0.021 0.000 1.317 206 D HN 0.208 nan 8.370 nan 0.000 0.497 207 V N 1.724 121.389 119.914 -0.415 0.000 2.407 207 V HA 0.420 4.539 4.120 -0.001 0.000 0.291 207 V C -0.312 175.729 176.094 -0.088 0.000 1.018 207 V CA -0.445 61.703 62.300 -0.254 0.000 0.842 207 V CB 1.662 33.312 31.823 -0.289 0.000 0.996 207 V HN 0.479 nan 8.190 nan 0.000 0.426 208 S N 5.760 121.455 115.700 -0.009 0.000 2.561 208 S HA 0.666 5.135 4.470 -0.001 0.000 0.303 208 S C -0.513 174.116 174.600 0.050 0.000 1.110 208 S CA -0.448 57.766 58.200 0.023 0.000 1.034 208 S CB 1.594 64.810 63.200 0.027 0.000 1.010 208 S HN 0.548 nan 8.310 nan 0.000 0.482 209 I N 3.982 124.582 120.570 0.052 0.000 2.307 209 I HA 0.335 4.504 4.170 -0.001 0.000 0.289 209 I C -0.696 175.453 176.117 0.052 0.000 1.021 209 I CA -0.404 60.928 61.300 0.054 0.000 1.224 209 I CB 0.625 38.659 38.000 0.057 0.000 1.376 209 I HN 0.337 nan 8.210 nan 0.000 0.470 210 L N 5.766 127.026 121.223 0.062 0.000 2.334 210 L HA 0.570 4.909 4.340 -0.001 0.000 0.275 210 L C -0.005 176.883 176.870 0.030 0.000 1.036 210 L CA -0.481 54.415 54.840 0.093 0.000 0.807 210 L CB 1.749 43.928 42.059 0.199 0.000 1.231 210 L HN 0.457 nan 8.230 nan 0.000 0.438 211 T N 3.269 117.835 114.554 0.019 0.000 2.809 211 T HA 0.627 4.976 4.350 -0.001 0.000 0.284 211 T C -0.342 174.301 174.700 -0.095 0.000 0.992 211 T CA -0.267 61.803 62.100 -0.050 0.000 0.957 211 T CB 1.073 69.920 68.868 -0.035 0.000 0.942 211 T HN 0.271 nan 8.240 nan 0.000 0.439 212 I N 2.869 123.334 120.570 -0.174 0.000 2.418 212 I HA 0.544 4.713 4.170 -0.001 0.000 0.287 212 I C -0.106 175.892 176.117 -0.198 0.000 1.008 212 I CA -0.680 60.433 61.300 -0.312 0.000 1.104 212 I CB 1.928 39.622 38.000 -0.510 0.000 1.264 212 I HN 0.548 nan 8.210 nan 0.000 0.438 213 E N 4.909 125.006 120.200 -0.173 0.000 2.291 213 E HA 0.262 4.611 4.350 -0.001 0.000 0.276 213 E C -0.959 175.585 176.600 -0.094 0.000 0.896 213 E CA -0.383 55.956 56.400 -0.102 0.000 0.774 213 E CB 1.282 30.947 29.700 -0.059 0.000 1.227 213 E HN 0.639 nan 8.360 nan 0.000 0.413 214 D N 2.949 123.305 120.400 -0.074 0.000 3.059 214 D HA -0.215 4.424 4.640 -0.001 0.000 0.220 214 D C 0.710 176.973 176.300 -0.063 0.000 1.169 214 D CA 2.338 56.306 54.000 -0.053 0.000 0.902 214 D CB -1.008 39.772 40.800 -0.032 0.000 1.116 214 D HN 0.916 nan 8.370 nan 0.000 0.417 215 G N -1.761 106.969 108.800 -0.118 0.000 2.195 215 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.246 215 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.246 215 G C 0.198 175.027 174.900 -0.119 0.000 0.984 215 G CA 0.064 45.092 45.100 -0.119 0.000 0.633 215 G HN 0.426 nan 8.290 nan 0.000 0.525 216 I N 1.731 122.234 120.570 -0.112 0.000 2.342 216 I HA 0.586 4.755 4.170 -0.001 0.000 0.291 216 I C 0.319 176.376 176.117 -0.101 0.000 1.010 216 I CA -1.021 60.264 61.300 -0.025 0.000 1.308 216 I CB 0.487 38.486 38.000 -0.001 0.000 1.400 216 I HN 0.035 nan 8.210 nan 0.000 0.488 217 F N 4.584 124.534 119.950 0.000 0.000 2.377 217 F HA 0.475 5.001 4.527 -0.001 0.000 0.328 217 F C 0.627 176.427 175.800 -0.000 0.000 1.094 217 F CA -0.373 57.627 58.000 -0.001 0.000 1.093 217 F CB 0.853 39.852 39.000 -0.001 0.000 1.214 217 F HN 0.387 nan 8.300 nan 0.000 0.518 218 E N 1.662 121.973 120.200 0.186 0.000 2.378 218 E HA 0.304 4.653 4.350 -0.001 0.000 0.282 218 E C -1.859 174.800 176.600 0.098 0.000 0.910 218 E CA -0.417 56.047 56.400 0.107 0.000 0.816 218 E CB 1.472 31.203 29.700 0.052 0.000 1.359 218 E HN 0.389 nan 8.360 nan 0.000 0.397 219 V N 6.269 126.237 119.914 0.091 0.000 2.390 219 V HA 0.038 4.157 4.120 -0.001 0.000 0.260 219 V C 1.384 177.511 176.094 0.054 0.000 1.043 219 V CA -0.062 62.281 62.300 0.073 0.000 1.047 219 V CB 0.574 32.432 31.823 0.059 0.000 1.066 219 V HN 0.602 nan 8.190 nan 0.000 0.481 220 K N 2.036 122.465 120.400 0.047 0.000 2.103 220 K HA 0.095 4.414 4.320 -0.001 0.000 0.204 220 K C 0.861 177.483 176.600 0.037 0.000 1.052 220 K CA 0.654 56.962 56.287 0.036 0.000 0.945 220 K CB 0.329 32.846 32.500 0.028 0.000 0.722 220 K HN 0.626 nan 8.250 nan 0.000 0.443 221 S N -0.656 115.068 115.700 0.039 0.000 2.588 221 S HA 0.413 4.882 4.470 -0.001 0.000 0.269 221 S C -1.548 173.071 174.600 0.031 0.000 1.157 221 S CA -0.605 57.615 58.200 0.034 0.000 0.824 221 S CB 1.776 64.996 63.200 0.034 0.000 1.126 221 S HN 0.264 nan 8.310 nan 0.000 0.464 222 T N -0.241 114.323 114.554 0.016 0.000 2.889 222 T HA 0.931 5.280 4.350 -0.001 0.000 0.315 222 T C -0.607 174.063 174.700 -0.049 0.000 1.291 222 T CA -0.169 61.929 62.100 -0.003 0.000 1.028 222 T CB 1.107 70.000 68.868 0.041 0.000 1.235 222 T HN 1.581 nan 8.240 nan 0.000 0.491 223 A N 0.099 122.850 122.820 -0.114 0.000 2.536 223 A HA 1.060 5.379 4.320 -0.001 0.000 0.293 223 A C 0.068 177.472 177.584 -0.299 0.000 1.119 223 A CA -0.102 51.838 52.037 -0.162 0.000 0.654 223 A CB 0.857 19.786 19.000 -0.118 0.000 1.291 223 A HN 2.531 nan 8.150 nan 0.000 0.439 224 G N -0.746 107.865 108.800 -0.314 0.000 2.302 224 G HA2 0.497 4.456 3.960 -0.001 0.000 0.264 224 G HA3 0.497 4.456 3.960 -0.001 0.000 0.264 224 G C -2.246 172.547 174.900 -0.179 0.000 1.335 224 G CA 0.322 45.141 45.100 -0.469 0.000 0.982 224 G HN 1.432 nan 8.290 nan 0.000 0.473 225 D N -0.792 119.567 120.400 -0.070 0.000 2.890 225 D HA 0.524 5.163 4.640 -0.001 0.000 0.233 225 D C 1.378 177.689 176.300 0.018 0.000 1.306 225 D CA 0.454 54.474 54.000 0.034 0.000 0.929 225 D CB 1.520 42.412 40.800 0.153 0.000 1.512 225 D HN 0.715 nan 8.370 nan 0.000 0.568 226 T N -0.098 114.428 114.554 -0.046 0.000 3.113 226 T HA -0.026 4.323 4.350 -0.001 0.000 0.263 226 T C 0.695 175.181 174.700 -0.358 0.000 1.143 226 T CA 0.832 62.838 62.100 -0.157 0.000 1.090 226 T CB -0.147 68.609 68.868 -0.186 0.000 0.922 226 T HN 0.432 nan 8.240 nan 0.000 0.521 227 H N 0.384 119.481 119.070 0.045 0.000 2.674 227 H HA 0.461 5.016 4.556 -0.001 0.000 0.235 227 H C -0.743 174.590 175.328 0.008 0.000 1.330 227 H CA -0.470 55.594 56.048 0.026 0.000 1.052 227 H CB 0.404 30.165 29.762 -0.001 0.000 1.954 227 H HN 0.250 nan 8.280 nan 0.000 0.566 228 L N 0.720 121.985 121.223 0.069 0.000 2.516 228 L HA 0.651 4.990 4.340 -0.001 0.000 0.267 228 L C -0.886 175.948 176.870 -0.060 0.000 0.957 228 L CA -0.163 54.684 54.840 0.011 0.000 0.860 228 L CB 1.705 43.813 42.059 0.081 0.000 1.265 228 L HN 0.514 nan 8.230 nan 0.000 0.403 229 G N 1.918 110.576 108.800 -0.237 0.000 2.554 229 G HA2 0.374 4.333 3.960 -0.001 0.000 0.306 229 G HA3 0.374 4.333 3.960 -0.001 0.000 0.306 229 G C 0.411 174.929 174.900 -0.637 0.000 1.320 229 G CA 0.035 44.970 45.100 -0.275 0.000 0.800 229 G HN 0.685 nan 8.290 nan 0.000 0.481 230 G N -0.536 108.056 108.800 -0.346 0.000 2.462 230 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.220 230 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.220 230 G C 1.191 175.975 174.900 -0.194 0.000 1.121 230 G CA 1.629 46.580 45.100 -0.248 0.000 0.758 230 G HN 0.655 nan 8.290 nan 0.000 0.559 231 E N 0.540 120.653 120.200 -0.145 0.000 2.150 231 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 231 E C 1.822 178.376 176.600 -0.078 0.000 0.985 231 E CA 0.871 57.242 56.400 -0.048 0.000 0.814 231 E CB -0.037 29.660 29.700 -0.006 0.000 0.752 231 E HN 0.469 nan 8.360 nan 0.000 0.466 232 D N 0.298 120.560 120.400 -0.229 0.000 2.178 232 D HA -0.113 4.526 4.640 -0.001 0.000 0.202 232 D C 1.639 177.935 176.300 -0.007 0.000 0.974 232 D CA 0.802 54.712 54.000 -0.151 0.000 0.841 232 D CB -0.021 40.655 40.800 -0.207 0.000 0.953 232 D HN 0.158 nan 8.370 nan 0.000 0.478 233 F N 2.043 122.052 119.950 0.099 0.000 2.186 233 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 233 F C 2.168 178.073 175.800 0.175 0.000 1.090 233 F CA 0.407 58.478 58.000 0.117 0.000 1.307 233 F CB -0.916 38.254 39.000 0.284 0.000 1.019 233 F HN -0.152 nan 8.300 nan 0.000 0.489 234 D N 0.170 120.756 120.400 0.310 0.000 2.117 234 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 234 D C 1.903 178.321 176.300 0.196 0.000 0.987 234 D CA 1.061 55.213 54.000 0.254 0.000 0.829 234 D CB -0.554 40.349 40.800 0.172 0.000 0.961 234 D HN 0.193 nan 8.370 nan 0.000 0.460 235 N N 0.938 119.717 118.700 0.131 0.000 2.104 235 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 235 N C 1.787 177.358 175.510 0.101 0.000 1.024 235 N CA 0.702 53.809 53.050 0.096 0.000 0.853 235 N CB -0.166 38.349 38.487 0.047 0.000 1.008 235 N HN 0.180 nan 8.380 nan 0.000 0.424 236 R N 0.656 121.213 120.500 0.095 0.000 2.091 236 R HA 0.007 4.346 4.340 -0.001 0.000 0.238 236 R C 2.234 178.585 176.300 0.085 0.000 1.136 236 R CA 0.844 56.975 56.100 0.051 0.000 0.959 236 R CB -0.576 29.714 30.300 -0.016 0.000 0.856 236 R HN 0.397 nan 8.270 nan 0.000 0.437 237 M N -0.040 119.661 119.600 0.168 0.000 2.099 237 M HA -0.143 4.336 4.480 -0.001 0.000 0.262 237 M C 2.390 178.870 176.300 0.299 0.000 1.067 237 M CA 1.353 56.792 55.300 0.232 0.000 1.124 237 M CB -0.323 32.519 32.600 0.402 0.000 1.353 237 M HN -0.114 nan 8.290 nan 0.000 0.410 238 V N 1.195 121.281 119.914 0.287 0.000 2.233 238 V HA -0.339 3.780 4.120 -0.001 0.000 0.247 238 V C 1.911 178.121 176.094 0.193 0.000 1.050 238 V CA 2.143 64.603 62.300 0.268 0.000 1.010 238 V CB -0.979 30.947 31.823 0.171 0.000 0.637 238 V HN 0.537 nan 8.190 nan 0.000 0.444 239 N N -0.753 118.020 118.700 0.123 0.000 2.149 239 N HA -0.259 4.481 4.740 -0.001 0.000 0.188 239 N C 1.869 177.422 175.510 0.070 0.000 1.019 239 N CA 1.684 54.779 53.050 0.076 0.000 0.857 239 N CB -0.278 38.238 38.487 0.048 0.000 0.997 239 N HN 0.694 nan 8.380 nan 0.000 0.426 240 H N 0.553 119.598 119.070 -0.043 0.000 2.321 240 H HA -0.072 4.484 4.556 -0.001 0.000 0.300 240 H C 1.585 176.846 175.328 -0.112 0.000 1.087 240 H CA 1.640 57.595 56.048 -0.155 0.000 1.319 240 H CB -0.313 29.245 29.762 -0.339 0.000 1.379 240 H HN 0.079 nan 8.280 nan 0.000 0.501 241 F N -0.055 119.893 119.950 -0.005 0.000 2.325 241 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 241 F C 2.414 178.263 175.800 0.081 0.000 1.090 241 F CA 0.622 58.668 58.000 0.076 0.000 1.392 241 F CB -0.380 38.817 39.000 0.329 0.000 1.053 241 F HN 0.222 nan 8.300 nan 0.000 0.521 242 I N -0.385 120.285 120.570 0.167 0.000 2.226 242 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 242 I C 2.586 178.734 176.117 0.050 0.000 1.100 242 I CA 1.244 62.575 61.300 0.051 0.000 1.374 242 I CB -0.594 37.413 38.000 0.013 0.000 1.057 242 I HN 0.087 nan 8.210 nan 0.000 0.413 243 A N -0.024 122.807 122.820 0.019 0.000 1.930 243 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 243 A C 2.292 179.882 177.584 0.011 0.000 1.175 243 A CA 1.772 53.810 52.037 0.001 0.000 0.627 243 A CB -0.550 18.438 19.000 -0.020 0.000 0.815 243 A HN 0.499 nan 8.150 nan 0.000 0.443 244 E N -1.361 118.851 120.200 0.020 0.000 2.072 244 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 244 E C 1.766 178.459 176.600 0.154 0.000 0.985 244 E CA 1.079 57.535 56.400 0.093 0.000 0.801 244 E CB -0.246 29.564 29.700 0.183 0.000 0.750 244 E HN 0.579 nan 8.360 nan 0.000 0.452 245 F N 1.840 121.790 119.950 0.001 0.000 2.134 245 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 245 F C 2.328 178.088 175.800 -0.067 0.000 1.097 245 F CA 1.739 59.645 58.000 -0.157 0.000 1.264 245 F CB -0.037 38.636 39.000 -0.545 0.000 1.001 245 F HN -0.118 nan 8.300 nan 0.000 0.479 246 K N -0.119 120.341 120.400 0.100 0.000 2.152 246 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 246 K C 2.367 178.938 176.600 -0.048 0.000 1.048 246 K CA 1.184 57.490 56.287 0.032 0.000 0.933 246 K CB -0.068 32.452 32.500 0.034 0.000 0.721 246 K HN 0.242 nan 8.250 nan 0.000 0.447 247 R N 0.285 120.748 120.500 -0.061 0.000 2.055 247 R HA -0.039 4.300 4.340 -0.001 0.000 0.226 247 R C 2.155 178.358 176.300 -0.161 0.000 1.135 247 R CA 1.465 57.517 56.100 -0.080 0.000 0.959 247 R CB 0.034 30.306 30.300 -0.047 0.000 0.854 247 R HN 0.085 nan 8.270 nan 0.000 0.431 248 K N -0.891 119.344 120.400 -0.275 0.000 2.155 248 K HA -0.110 4.209 4.320 -0.001 0.000 0.203 248 K C 1.045 177.218 176.600 -0.711 0.000 1.052 248 K CA 1.282 57.270 56.287 -0.499 0.000 0.948 248 K CB 0.049 32.148 32.500 -0.669 0.000 0.728 248 K HN 0.403 nan 8.250 nan 0.000 0.448 249 H N -0.291 118.571 119.070 -0.347 0.000 2.784 249 H HA 0.215 4.771 4.556 -0.001 0.000 0.273 249 H C -0.333 174.882 175.328 -0.188 0.000 1.112 249 H CA -0.406 55.427 56.048 -0.358 0.000 1.162 249 H CB 0.798 30.111 29.762 -0.748 0.000 1.586 249 H HN -0.036 nan 8.280 nan 0.000 0.548 250 K N -0.232 120.128 120.400 -0.066 0.000 3.193 250 K HA -0.220 4.099 4.320 -0.001 0.000 0.294 250 K C -0.529 176.099 176.600 0.047 0.000 1.185 250 K CA 0.739 57.022 56.287 -0.006 0.000 0.866 250 K CB -1.543 30.960 32.500 0.005 0.000 1.227 250 K HN 0.247 nan 8.250 nan 0.000 0.467 251 K N 1.402 121.851 120.400 0.082 0.000 2.345 251 K HA 0.253 4.572 4.320 -0.001 0.000 0.255 251 K C -0.667 176.002 176.600 0.116 0.000 0.934 251 K CA -0.613 55.772 56.287 0.164 0.000 0.801 251 K CB 1.690 34.401 32.500 0.352 0.000 1.137 251 K HN 0.113 nan 8.250 nan 0.000 0.424 252 D N 3.025 123.425 120.400 0.000 0.000 2.210 252 D HA 0.182 4.822 4.640 -0.001 0.000 0.249 252 D C 0.317 176.394 176.300 -0.371 0.000 1.062 252 D CA -0.286 53.656 54.000 -0.096 0.000 0.891 252 D CB 1.005 41.777 40.800 -0.047 0.000 1.186 252 D HN 0.653 nan 8.370 nan 0.000 0.432 253 I N 0.167 120.469 120.570 -0.448 0.000 4.050 253 I HA 0.121 4.290 4.170 -0.001 0.000 0.327 253 I C 1.037 176.968 176.117 -0.311 0.000 1.473 253 I CA -0.500 60.382 61.300 -0.697 0.000 1.124 253 I CB 0.509 37.967 38.000 -0.904 0.000 1.129 253 I HN 0.017 nan 8.210 nan 0.000 0.428 254 S N 2.484 118.077 115.700 -0.179 0.000 2.370 254 S HA -0.202 4.267 4.470 -0.001 0.000 0.226 254 S C 1.747 176.321 174.600 -0.044 0.000 1.033 254 S CA 2.417 60.566 58.200 -0.085 0.000 1.011 254 S CB -0.259 62.911 63.200 -0.049 0.000 0.852 254 S HN 0.743 nan 8.310 nan 0.000 0.457 255 E N 2.365 122.549 120.200 -0.027 0.000 2.072 255 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 255 E C 0.826 177.452 176.600 0.043 0.000 0.985 255 E CA 0.605 57.017 56.400 0.020 0.000 0.801 255 E CB -0.779 28.947 29.700 0.043 0.000 0.750 255 E HN 0.364 nan 8.360 nan 0.000 0.452 256 N N 1.500 120.238 118.700 0.064 0.000 2.400 256 N HA -0.030 4.709 4.740 -0.001 0.000 0.278 256 N C -0.160 175.381 175.510 0.051 0.000 1.247 256 N CA 0.057 53.167 53.050 0.100 0.000 0.970 256 N CB 0.444 39.066 38.487 0.225 0.000 1.312 256 N HN -0.011 nan 8.380 nan 0.000 0.488 257 K N 2.528 122.959 120.400 0.052 0.000 2.152 257 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 257 K C 1.797 178.427 176.600 0.049 0.000 1.048 257 K CA 1.121 57.438 56.287 0.049 0.000 0.933 257 K CB 0.002 32.538 32.500 0.061 0.000 0.721 257 K HN 0.498 nan 8.250 nan 0.000 0.447 258 R N 0.431 120.962 120.500 0.052 0.000 2.073 258 R HA -0.022 4.317 4.340 -0.001 0.000 0.229 258 R C 2.146 178.466 176.300 0.033 0.000 1.120 258 R CA 1.248 57.376 56.100 0.047 0.000 0.967 258 R CB -0.233 30.095 30.300 0.047 0.000 0.862 258 R HN 0.207 nan 8.270 nan 0.000 0.436 259 A N 0.533 123.370 122.820 0.029 0.000 1.883 259 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 259 A C 2.253 179.816 177.584 -0.034 0.000 1.186 259 A CA 1.721 53.752 52.037 -0.010 0.000 0.624 259 A CB -0.646 18.336 19.000 -0.030 0.000 0.822 259 A HN 0.229 nan 8.150 nan 0.000 0.444 260 V N 0.028 119.928 119.914 -0.025 0.000 2.295 260 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 260 V C 2.626 178.735 176.094 0.024 0.000 1.049 260 V CA 2.291 64.586 62.300 -0.008 0.000 1.024 260 V CB -0.822 31.001 31.823 -0.000 0.000 0.648 260 V HN 0.548 nan 8.190 nan 0.000 0.447 261 R N -0.412 120.107 120.500 0.033 0.000 2.115 261 R HA -0.064 4.275 4.340 -0.001 0.000 0.230 261 R C 2.487 178.806 176.300 0.033 0.000 1.111 261 R CA 0.984 57.108 56.100 0.040 0.000 0.976 261 R CB -0.296 30.035 30.300 0.051 0.000 0.870 261 R HN 0.462 nan 8.270 nan 0.000 0.445 262 R N 0.354 120.871 120.500 0.028 0.000 2.090 262 R HA -0.069 4.271 4.340 -0.001 0.000 0.228 262 R C 2.224 178.543 176.300 0.032 0.000 1.110 262 R CA 0.801 56.916 56.100 0.026 0.000 0.973 262 R CB -0.412 29.903 30.300 0.025 0.000 0.869 262 R HN 0.128 nan 8.270 nan 0.000 0.440 263 L N 1.502 122.748 121.223 0.038 0.000 2.046 263 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 263 L C 2.505 179.424 176.870 0.081 0.000 1.077 263 L CA 1.701 56.580 54.840 0.065 0.000 0.747 263 L CB -0.527 41.576 42.059 0.073 0.000 0.896 263 L HN 0.002 nan 8.230 nan 0.000 0.432 264 R N -1.232 119.315 120.500 0.078 0.000 2.091 264 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 264 R C 1.994 178.334 176.300 0.067 0.000 1.136 264 R CA 2.102 58.254 56.100 0.087 0.000 0.959 264 R CB -0.480 29.861 30.300 0.068 0.000 0.856 264 R HN 0.419 nan 8.270 nan 0.000 0.437 265 T N 0.478 115.055 114.554 0.038 0.000 2.788 265 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 265 T C 1.744 176.455 174.700 0.017 0.000 1.044 265 T CA 1.331 63.442 62.100 0.019 0.000 1.139 265 T CB -0.208 68.661 68.868 0.002 0.000 0.867 265 T HN 0.477 nan 8.240 nan 0.000 0.454 266 A N 0.359 123.188 122.820 0.016 0.000 1.929 266 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 266 A C 2.682 180.268 177.584 0.003 0.000 1.176 266 A CA 1.157 53.187 52.037 -0.011 0.000 0.628 266 A CB -1.186 17.791 19.000 -0.037 0.000 0.816 266 A HN 0.611 nan 8.150 nan 0.000 0.444 267 C N -0.829 118.507 119.300 0.059 0.000 2.436 267 C HA -0.086 4.373 4.460 -0.001 0.000 0.277 267 C C 2.684 177.735 174.990 0.101 0.000 1.241 267 C CA 1.188 60.285 59.018 0.131 0.000 1.721 267 C CB -0.936 26.947 27.740 0.239 0.000 2.043 267 C HN 0.690 nan 8.230 nan 0.000 0.472 268 E N 0.923 121.178 120.200 0.092 0.000 2.130 268 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 268 E C 2.341 178.960 176.600 0.032 0.000 0.998 268 E CA 1.240 57.688 56.400 0.080 0.000 0.806 268 E CB -0.372 29.374 29.700 0.076 0.000 0.738 268 E HN 0.578 nan 8.360 nan 0.000 0.459 269 R N -0.378 120.129 120.500 0.011 0.000 2.075 269 R HA -0.015 4.324 4.340 -0.001 0.000 0.226 269 R C 2.283 178.557 176.300 -0.043 0.000 1.114 269 R CA 1.014 57.103 56.100 -0.019 0.000 0.972 269 R CB -0.152 30.133 30.300 -0.024 0.000 0.869 269 R HN 0.131 nan 8.270 nan 0.000 0.437 270 A N 1.367 124.162 122.820 -0.041 0.000 1.930 270 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 270 A C 2.049 179.552 177.584 -0.135 0.000 1.175 270 A CA 1.424 53.422 52.037 -0.065 0.000 0.627 270 A CB -0.408 18.578 19.000 -0.023 0.000 0.815 270 A HN 0.313 nan 8.150 nan 0.000 0.443 271 K N -0.226 120.083 120.400 -0.152 0.000 2.009 271 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 271 K C 2.270 178.723 176.600 -0.245 0.000 1.049 271 K CA 1.594 57.683 56.287 -0.330 0.000 0.929 271 K CB -0.223 32.201 32.500 -0.126 0.000 0.714 271 K HN 0.452 nan 8.250 nan 0.000 0.440 272 R N -0.254 120.177 120.500 -0.114 0.000 2.105 272 R HA -0.091 4.248 4.340 -0.001 0.000 0.239 272 R C 2.343 178.587 176.300 -0.093 0.000 1.135 272 R CA 1.864 57.914 56.100 -0.083 0.000 0.967 272 R CB -0.456 29.811 30.300 -0.056 0.000 0.861 272 R HN 0.278 nan 8.270 nan 0.000 0.442 273 T N 1.415 115.911 114.554 -0.098 0.000 2.821 273 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 273 T C 1.582 176.224 174.700 -0.097 0.000 1.046 273 T CA 0.779 62.829 62.100 -0.084 0.000 1.139 273 T CB -0.104 68.719 68.868 -0.075 0.000 0.871 273 T HN -0.003 nan 8.240 nan 0.000 0.454 274 L N 1.351 122.482 121.223 -0.153 0.000 2.353 274 L HA 0.050 4.389 4.340 -0.001 0.000 0.220 274 L C 2.423 179.223 176.870 -0.115 0.000 1.133 274 L CA 1.223 55.962 54.840 -0.167 0.000 0.798 274 L CB -0.961 40.884 42.059 -0.357 0.000 0.922 274 L HN 0.157 nan 8.230 nan 0.000 0.445 275 S N -2.434 113.203 115.700 -0.105 0.000 2.489 275 S HA -0.038 4.432 4.470 -0.001 0.000 0.228 275 S C 2.046 176.622 174.600 -0.041 0.000 0.995 275 S CA 1.011 59.175 58.200 -0.059 0.000 0.934 275 S CB 0.118 63.288 63.200 -0.050 0.000 0.771 275 S HN 0.455 nan 8.310 nan 0.000 0.522 276 S N -0.287 115.387 115.700 -0.044 0.000 2.554 276 S HA 0.349 4.818 4.470 -0.001 0.000 0.227 276 S C 0.460 175.043 174.600 -0.027 0.000 1.050 276 S CA -0.325 57.856 58.200 -0.032 0.000 0.927 276 S CB 0.297 63.478 63.200 -0.032 0.000 0.859 276 S HN 0.315 nan 8.310 nan 0.000 0.494 277 S N 0.400 116.080 115.700 -0.033 0.000 2.677 277 S HA 0.390 4.859 4.470 -0.001 0.000 0.304 277 S C 0.829 175.417 174.600 -0.019 0.000 1.108 277 S CA -0.244 57.941 58.200 -0.025 0.000 0.944 277 S CB 1.621 64.804 63.200 -0.029 0.000 1.127 277 S HN 0.457 nan 8.310 nan 0.000 0.511 278 T N -1.510 113.040 114.554 -0.008 0.000 3.081 278 T HA 0.185 4.534 4.350 -0.001 0.000 0.255 278 T C 0.253 174.959 174.700 0.011 0.000 1.113 278 T CA 0.112 62.216 62.100 0.006 0.000 1.082 278 T CB -0.424 68.450 68.868 0.010 0.000 0.939 278 T HN 0.729 nan 8.240 nan 0.000 0.506 279 Q N -0.380 119.419 119.800 -0.001 0.000 2.527 279 Q HA 0.719 5.058 4.340 -0.001 0.000 0.280 279 Q C -2.103 173.890 176.000 -0.012 0.000 0.977 279 Q CA -1.508 54.300 55.803 0.007 0.000 0.837 279 Q CB 1.563 30.312 28.738 0.020 0.000 1.454 279 Q HN 0.178 nan 8.270 nan 0.000 0.387 280 A N 0.985 123.800 122.820 -0.008 0.000 2.515 280 A HA 0.799 5.118 4.320 -0.001 0.000 0.298 280 A C -0.744 176.817 177.584 -0.038 0.000 1.059 280 A CA -0.346 51.672 52.037 -0.033 0.000 0.698 280 A CB 1.999 20.969 19.000 -0.050 0.000 1.289 280 A HN 0.942 nan 8.150 nan 0.000 0.404 281 S N 1.437 117.092 115.700 -0.075 0.000 2.585 281 S HA 0.727 5.196 4.470 -0.001 0.000 0.277 281 S C -0.292 174.202 174.600 -0.177 0.000 1.241 281 S CA -0.547 57.581 58.200 -0.119 0.000 1.041 281 S CB 0.812 63.932 63.200 -0.133 0.000 0.987 281 S HN 0.508 nan 8.310 nan 0.000 0.512 282 I N 2.278 122.692 120.570 -0.261 0.000 2.371 282 I HA 0.359 4.528 4.170 -0.001 0.000 0.282 282 I C 0.207 176.116 176.117 -0.348 0.000 1.031 282 I CA -0.015 61.087 61.300 -0.330 0.000 1.180 282 I CB 0.812 38.475 38.000 -0.562 0.000 1.336 282 I HN 0.873 nan 8.210 nan 0.000 0.467 283 E N 8.153 128.159 120.200 -0.323 0.000 2.121 283 E HA 0.420 4.769 4.350 -0.001 0.000 0.255 283 E C -1.115 175.383 176.600 -0.169 0.000 0.906 283 E CA -0.397 55.713 56.400 -0.483 0.000 0.745 283 E CB 0.952 30.279 29.700 -0.621 0.000 1.155 283 E HN 0.526 nan 8.360 nan 0.000 0.424 284 I N 3.866 124.482 120.570 0.077 0.000 2.390 284 I HA 0.191 4.360 4.170 -0.001 0.000 0.283 284 I C -0.230 176.075 176.117 0.313 0.000 1.016 284 I CA -0.854 60.551 61.300 0.175 0.000 1.151 284 I CB 1.308 39.416 38.000 0.179 0.000 1.293 284 I HN 0.226 nan 8.210 nan 0.000 0.458 285 D N 4.693 125.245 120.400 0.252 0.000 2.383 285 D HA -0.005 4.634 4.640 -0.001 0.000 0.252 285 D C 0.648 177.024 176.300 0.127 0.000 1.166 285 D CA 0.661 54.788 54.000 0.211 0.000 0.879 285 D CB 1.186 42.080 40.800 0.158 0.000 1.164 285 D HN 0.567 nan 8.370 nan 0.000 0.462 286 S N 1.688 117.446 115.700 0.098 0.000 3.436 286 S HA -0.216 4.253 4.470 -0.001 0.000 0.393 286 S C 0.951 175.592 174.600 0.068 0.000 0.914 286 S CA -0.173 58.065 58.200 0.064 0.000 1.317 286 S CB -0.857 62.364 63.200 0.035 0.000 0.920 286 S HN 0.485 nan 8.310 nan 0.000 0.564 287 L N 3.001 124.277 121.223 0.088 0.000 2.023 287 L HA 0.334 4.673 4.340 -0.001 0.000 0.205 287 L C 0.472 177.357 176.870 0.025 0.000 1.073 287 L CA 1.906 56.758 54.840 0.021 0.000 0.745 287 L CB -0.034 41.982 42.059 -0.071 0.000 0.900 287 L HN 0.748 nan 8.230 nan 0.000 0.435 288 Y N 0.241 120.452 120.300 -0.148 0.000 2.406 288 Y HA 0.395 4.944 4.550 -0.002 0.000 0.340 288 Y C 0.585 176.481 175.900 -0.007 0.000 0.975 288 Y CA -1.164 56.868 58.100 -0.113 0.000 1.056 288 Y CB 1.127 39.464 38.460 -0.206 0.000 1.210 288 Y HN 0.504 nan 8.280 nan 0.000 0.448 289 E N 2.275 122.292 120.200 -0.306 0.000 3.229 289 E HA -0.296 4.053 4.350 -0.001 0.000 0.354 289 E C 0.354 176.908 176.600 -0.078 0.000 1.487 289 E CA 1.322 57.591 56.400 -0.218 0.000 1.617 289 E CB -1.330 28.270 29.700 -0.167 0.000 1.768 289 E HN 0.907 nan 8.360 nan 0.000 0.497 290 G N 0.596 109.371 108.800 -0.042 0.000 3.575 290 G HA2 0.429 4.389 3.960 -0.001 0.000 0.273 290 G HA3 0.429 4.389 3.960 -0.001 0.000 0.273 290 G C 0.137 175.031 174.900 -0.010 0.000 1.053 290 G CA -0.289 44.798 45.100 -0.022 0.000 0.803 290 G HN 0.193 nan 8.290 nan 0.000 0.528 291 I N 2.136 122.716 120.570 0.017 0.000 2.379 291 I HA 0.134 4.304 4.170 -0.001 0.000 0.290 291 I C -0.591 175.566 176.117 0.067 0.000 1.063 291 I CA -0.590 60.709 61.300 -0.002 0.000 1.351 291 I CB 0.876 38.873 38.000 -0.006 0.000 1.410 291 I HN -0.061 nan 8.210 nan 0.000 0.505 292 D N 6.373 126.775 120.400 0.003 0.000 2.350 292 D HA 0.135 4.774 4.640 -0.001 0.000 0.249 292 D C -0.570 175.875 176.300 0.240 0.000 1.119 292 D CA 0.090 54.114 54.000 0.040 0.000 0.886 292 D CB 1.366 42.001 40.800 -0.276 0.000 1.195 292 D HN 0.184 nan 8.370 nan 0.000 0.437 293 F N 3.707 123.796 119.950 0.231 0.000 2.308 293 F HA 0.233 4.759 4.527 -0.002 0.000 0.370 293 F C -1.370 174.704 175.800 0.457 0.000 1.100 293 F CA -1.034 57.173 58.000 0.344 0.000 1.108 293 F CB 0.044 39.225 39.000 0.301 0.000 1.293 293 F HN 0.112 nan 8.300 nan 0.000 0.478 294 Y N 3.848 124.133 120.300 -0.025 0.000 2.328 294 Y HA 0.587 5.136 4.550 -0.001 0.000 0.336 294 Y C 0.571 176.307 175.900 -0.273 0.000 0.960 294 Y CA -0.922 57.085 58.100 -0.157 0.000 1.134 294 Y CB 1.636 40.080 38.460 -0.027 0.000 1.166 294 Y HN 0.609 nan 8.280 nan 0.000 0.464 295 T N 0.934 115.325 114.554 -0.271 0.000 2.646 295 T HA 0.764 5.114 4.350 -0.001 0.000 0.297 295 T C -1.390 173.208 174.700 -0.169 0.000 1.363 295 T CA -0.071 61.895 62.100 -0.223 0.000 1.056 295 T CB 0.860 69.506 68.868 -0.370 0.000 1.779 295 T HN 0.664 nan 8.240 nan 0.000 0.459 296 S N -0.161 115.521 115.700 -0.030 0.000 2.611 296 S HA 0.699 5.168 4.470 -0.001 0.000 0.270 296 S C -2.014 172.724 174.600 0.232 0.000 1.131 296 S CA -0.867 57.357 58.200 0.040 0.000 0.826 296 S CB 0.569 63.776 63.200 0.012 0.000 1.095 296 S HN 0.924 nan 8.310 nan 0.000 0.461 297 I N 0.122 120.826 120.570 0.224 0.000 2.934 297 I HA 0.829 4.999 4.170 -0.001 0.000 0.306 297 I C 0.139 176.331 176.117 0.126 0.000 1.110 297 I CA -0.794 60.653 61.300 0.244 0.000 1.019 297 I CB 1.816 40.012 38.000 0.327 0.000 1.227 297 I HN 0.921 nan 8.210 nan 0.000 0.434 298 T N -1.063 113.553 114.554 0.103 0.000 2.940 298 T HA 0.494 4.843 4.350 -0.001 0.000 0.288 298 T C 0.762 175.523 174.700 0.101 0.000 1.033 298 T CA -0.745 61.399 62.100 0.074 0.000 1.033 298 T CB 1.971 70.872 68.868 0.055 0.000 1.079 298 T HN 0.815 nan 8.240 nan 0.000 0.496 299 R N 0.542 121.096 120.500 0.090 0.000 2.096 299 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 299 R C 2.399 178.794 176.300 0.159 0.000 1.127 299 R CA 1.547 57.735 56.100 0.148 0.000 0.968 299 R CB -0.965 29.392 30.300 0.095 0.000 0.861 299 R HN 0.831 nan 8.270 nan 0.000 0.440 300 A N 1.293 124.164 122.820 0.085 0.000 1.865 300 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 300 A C 2.208 179.803 177.584 0.019 0.000 1.191 300 A CA 1.416 53.481 52.037 0.046 0.000 0.623 300 A CB -0.559 18.456 19.000 0.025 0.000 0.826 300 A HN 0.297 nan 8.150 nan 0.000 0.444 301 R N -2.007 118.501 120.500 0.014 0.000 2.073 301 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 301 R C 2.047 178.299 176.300 -0.079 0.000 1.134 301 R CA 1.577 57.640 56.100 -0.062 0.000 0.952 301 R CB -0.695 29.552 30.300 -0.088 0.000 0.850 301 R HN 0.628 nan 8.270 nan 0.000 0.433 302 F N 2.359 122.246 119.950 -0.106 0.000 2.126 302 F HA -0.210 4.316 4.527 -0.002 0.000 0.299 302 F C 1.935 177.675 175.800 -0.100 0.000 1.096 302 F CA 1.670 59.618 58.000 -0.087 0.000 1.255 302 F CB -0.139 38.862 39.000 0.002 0.000 0.997 302 F HN 0.025 nan 8.300 nan 0.000 0.479 303 E N -0.128 119.999 120.200 -0.122 0.000 2.051 303 E HA -0.268 4.082 4.350 -0.001 0.000 0.192 303 E C 2.029 178.427 176.600 -0.336 0.000 0.991 303 E CA 1.544 57.838 56.400 -0.176 0.000 0.799 303 E CB -0.246 29.487 29.700 0.056 0.000 0.748 303 E HN 0.686 nan 8.360 nan 0.000 0.449 304 E N 1.088 121.150 120.200 -0.230 0.000 2.204 304 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 304 E C 1.912 178.329 176.600 -0.306 0.000 0.989 304 E CA 0.817 57.081 56.400 -0.227 0.000 0.824 304 E CB -0.461 29.153 29.700 -0.142 0.000 0.756 304 E HN 0.221 nan 8.360 nan 0.000 0.477 305 L N 0.171 121.171 121.223 -0.371 0.000 2.131 305 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 305 L C 1.024 177.625 176.870 -0.448 0.000 1.092 305 L CA 1.635 56.255 54.840 -0.367 0.000 0.759 305 L CB -0.337 41.503 42.059 -0.366 0.000 0.903 305 L HN 0.225 nan 8.230 nan 0.000 0.435 306 N N -1.107 117.146 118.700 -0.745 0.000 2.187 306 N HA 0.181 4.920 4.740 -0.001 0.000 0.212 306 N C 1.549 176.450 175.510 -1.016 0.000 1.152 306 N CA 0.473 52.926 53.050 -0.995 0.000 0.872 306 N CB 0.463 37.918 38.487 -1.720 0.000 1.025 306 N HN 0.125 nan 8.380 nan 0.000 0.514 307 A N 2.095 124.536 122.820 -0.631 0.000 1.896 307 A HA -0.327 3.993 4.320 -0.001 0.000 0.220 307 A C 1.916 179.376 177.584 -0.207 0.000 1.206 307 A CA 2.313 54.145 52.037 -0.341 0.000 0.647 307 A CB -0.704 18.177 19.000 -0.198 0.000 0.828 307 A HN 0.545 nan 8.150 nan 0.000 0.455 308 D N -0.553 119.739 120.400 -0.180 0.000 2.144 308 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 308 D C 1.750 178.019 176.300 -0.052 0.000 0.984 308 D CA 1.412 55.358 54.000 -0.089 0.000 0.834 308 D CB -0.516 40.238 40.800 -0.077 0.000 0.955 308 D HN 0.309 nan 8.370 nan 0.000 0.465 309 L N -0.048 121.116 121.223 -0.100 0.000 2.027 309 L HA -0.051 4.289 4.340 -0.001 0.000 0.206 309 L C 2.517 179.480 176.870 0.156 0.000 1.074 309 L CA 1.025 55.884 54.840 0.032 0.000 0.745 309 L CB -1.140 40.970 42.059 0.085 0.000 0.898 309 L HN -0.057 nan 8.230 nan 0.000 0.433 310 F N 0.084 119.973 119.950 -0.103 0.000 2.069 310 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 310 F C 2.785 178.549 175.800 -0.061 0.000 1.113 310 F CA 1.279 59.198 58.000 -0.135 0.000 1.214 310 F CB -1.164 37.709 39.000 -0.212 0.000 0.978 310 F HN 0.116 nan 8.300 nan 0.000 0.474 311 R N 0.323 120.913 120.500 0.149 0.000 2.091 311 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 311 R C 2.412 178.752 176.300 0.068 0.000 1.136 311 R CA 1.510 57.658 56.100 0.079 0.000 0.959 311 R CB -0.921 29.403 30.300 0.041 0.000 0.856 311 R HN 0.351 nan 8.270 nan 0.000 0.437 312 G N -1.117 107.726 108.800 0.073 0.000 2.498 312 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.219 312 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.219 312 G C 1.255 176.226 174.900 0.118 0.000 1.119 312 G CA 1.040 46.186 45.100 0.077 0.000 0.766 312 G HN 0.366 nan 8.290 nan 0.000 0.552 313 T N 0.471 115.100 114.554 0.125 0.000 2.929 313 T HA 0.003 4.352 4.350 -0.001 0.000 0.271 313 T C 2.321 177.201 174.700 0.299 0.000 1.085 313 T CA 0.720 62.928 62.100 0.180 0.000 1.125 313 T CB -0.185 68.730 68.868 0.079 0.000 0.874 313 T HN 0.278 nan 8.240 nan 0.000 0.494 314 L N 0.060 121.341 121.223 0.097 0.000 2.240 314 L HA 0.039 4.378 4.340 -0.001 0.000 0.211 314 L C 2.436 179.228 176.870 -0.129 0.000 1.106 314 L CA 0.626 55.394 54.840 -0.120 0.000 0.793 314 L CB -0.391 41.494 42.059 -0.290 0.000 0.927 314 L HN 0.115 nan 8.230 nan 0.000 0.446 315 D N 0.613 121.009 120.400 -0.007 0.000 2.103 315 D HA -0.154 4.485 4.640 -0.001 0.000 0.190 315 D C -0.425 175.884 176.300 0.014 0.000 0.997 315 D CA 1.567 55.571 54.000 0.007 0.000 0.833 315 D CB -1.400 39.424 40.800 0.040 0.000 0.961 315 D HN 0.199 nan 8.370 nan 0.000 0.447 316 P HA -0.072 nan 4.420 nan 0.000 0.220 316 P C 1.572 178.866 177.300 -0.010 0.000 1.148 316 P CA 0.590 63.689 63.100 -0.002 0.000 0.803 316 P CB 0.190 31.857 31.700 -0.054 0.000 0.782 317 V N -0.054 119.873 119.914 0.022 0.000 2.323 317 V HA -0.217 3.902 4.120 -0.001 0.000 0.244 317 V C 2.301 178.414 176.094 0.032 0.000 1.041 317 V CA 1.705 64.031 62.300 0.044 0.000 1.025 317 V CB -1.025 30.788 31.823 -0.017 0.000 0.656 317 V HN 0.167 nan 8.190 nan 0.000 0.451 318 E N 0.159 120.335 120.200 -0.040 0.000 2.058 318 E HA -0.306 4.043 4.350 -0.001 0.000 0.194 318 E C 2.287 178.932 176.600 0.075 0.000 0.997 318 E CA 1.690 58.135 56.400 0.075 0.000 0.801 318 E CB -0.147 29.589 29.700 0.061 0.000 0.746 318 E HN 0.530 nan 8.360 nan 0.000 0.450 319 K N 0.654 121.077 120.400 0.039 0.000 2.057 319 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 319 K C 2.106 178.728 176.600 0.036 0.000 1.049 319 K CA 1.158 57.464 56.287 0.031 0.000 0.931 319 K CB -0.109 32.398 32.500 0.011 0.000 0.714 319 K HN 0.071 nan 8.250 nan 0.000 0.440 320 A N 1.188 124.031 122.820 0.038 0.000 1.883 320 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 320 A C 2.002 179.631 177.584 0.075 0.000 1.186 320 A CA 1.340 53.404 52.037 0.046 0.000 0.624 320 A CB -0.672 18.359 19.000 0.051 0.000 0.822 320 A HN 0.288 nan 8.150 nan 0.000 0.444 321 L N -0.328 120.962 121.223 0.112 0.000 1.970 321 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 321 L C 2.557 179.477 176.870 0.083 0.000 1.071 321 L CA 2.376 57.291 54.840 0.125 0.000 0.751 321 L CB -1.250 40.910 42.059 0.168 0.000 0.889 321 L HN 0.585 nan 8.230 nan 0.000 0.432 322 R N -0.240 120.304 120.500 0.073 0.000 2.112 322 R HA -0.213 4.126 4.340 -0.001 0.000 0.242 322 R C 1.928 178.253 176.300 0.041 0.000 1.137 322 R CA 2.189 58.320 56.100 0.052 0.000 0.944 322 R CB -0.328 30.000 30.300 0.046 0.000 0.857 322 R HN 0.351 nan 8.270 nan 0.000 0.435 323 D N -0.013 120.409 120.400 0.037 0.000 2.144 323 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 323 D C 1.590 177.909 176.300 0.032 0.000 0.984 323 D CA 1.610 55.627 54.000 0.029 0.000 0.834 323 D CB -0.299 40.515 40.800 0.023 0.000 0.955 323 D HN 0.474 nan 8.370 nan 0.000 0.465 324 A N 0.379 123.223 122.820 0.040 0.000 2.209 324 A HA -0.076 4.243 4.320 -0.001 0.000 0.212 324 A C 0.536 178.142 177.584 0.036 0.000 1.158 324 A CA 0.395 52.455 52.037 0.039 0.000 0.742 324 A CB -0.172 18.856 19.000 0.046 0.000 0.790 324 A HN 0.054 nan 8.150 nan 0.000 0.472 325 K N -1.448 118.975 120.400 0.038 0.000 3.125 325 K HA -0.155 4.164 4.320 -0.001 0.000 0.268 325 K C -0.626 175.997 176.600 0.038 0.000 1.078 325 K CA 0.826 57.133 56.287 0.034 0.000 0.775 325 K CB -2.430 30.085 32.500 0.026 0.000 1.253 325 K HN 0.559 nan 8.250 nan 0.000 0.486 326 L N -0.573 120.681 121.223 0.051 0.000 2.309 326 L HA 0.498 4.837 4.340 -0.001 0.000 0.261 326 L C 0.022 176.933 176.870 0.069 0.000 1.021 326 L CA -1.123 53.752 54.840 0.059 0.000 0.823 326 L CB 1.952 44.051 42.059 0.068 0.000 1.366 326 L HN 0.048 nan 8.230 nan 0.000 0.423 327 D N -0.899 119.543 120.400 0.070 0.000 2.350 327 D HA 0.280 4.919 4.640 -0.001 0.000 0.238 327 D C 0.578 176.934 176.300 0.093 0.000 0.989 327 D CA -0.539 53.495 54.000 0.057 0.000 0.921 327 D CB 1.773 42.592 40.800 0.031 0.000 1.297 327 D HN 0.357 nan 8.370 nan 0.000 0.490 328 K N 0.070 120.498 120.400 0.047 0.000 2.059 328 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 328 K C 1.894 178.614 176.600 0.200 0.000 1.050 328 K CA 1.903 58.256 56.287 0.110 0.000 0.927 328 K CB -0.319 32.078 32.500 -0.172 0.000 0.714 328 K HN 0.529 nan 8.250 nan 0.000 0.447 329 S N 1.007 116.766 115.700 0.098 0.000 2.469 329 S HA -0.171 4.298 4.470 -0.001 0.000 0.238 329 S C 1.781 176.455 174.600 0.124 0.000 0.998 329 S CA 0.955 59.211 58.200 0.094 0.000 0.957 329 S CB -0.193 63.033 63.200 0.044 0.000 0.764 329 S HN 0.339 nan 8.310 nan 0.000 0.514 330 Q N 0.552 120.435 119.800 0.138 0.000 2.389 330 Q HA 0.231 4.570 4.340 -0.001 0.000 0.204 330 Q C 0.589 176.705 176.000 0.194 0.000 0.944 330 Q CA 0.282 56.185 55.803 0.166 0.000 0.908 330 Q CB -0.382 28.422 28.738 0.109 0.000 1.002 330 Q HN 0.863 nan 8.270 nan 0.000 0.493 331 I N -0.819 119.849 120.570 0.163 0.000 2.396 331 I HA 0.040 4.209 4.170 -0.001 0.000 0.289 331 I C 0.570 176.788 176.117 0.169 0.000 1.056 331 I CA -0.152 61.191 61.300 0.071 0.000 1.365 331 I CB 0.778 38.803 38.000 0.041 0.000 1.407 331 I HN -0.059 nan 8.210 nan 0.000 0.509 332 H N 4.092 123.141 119.070 -0.035 0.000 2.343 332 H HA 0.259 4.814 4.556 -0.001 0.000 0.303 332 H C -0.167 175.110 175.328 -0.085 0.000 1.068 332 H CA 0.820 56.838 56.048 -0.050 0.000 1.359 332 H CB -0.176 29.563 29.762 -0.038 0.000 1.402 332 H HN 0.632 nan 8.280 nan 0.000 0.515 333 D N 0.036 120.446 120.400 0.017 0.000 2.738 333 D HA 0.378 5.017 4.640 -0.001 0.000 0.237 333 D C -0.286 175.931 176.300 -0.138 0.000 1.123 333 D CA -0.382 53.575 54.000 -0.072 0.000 0.856 333 D CB 2.829 43.596 40.800 -0.055 0.000 1.552 333 D HN -0.005 nan 8.370 nan 0.000 0.480 334 I N 1.654 122.108 120.570 -0.194 0.000 2.410 334 I HA 0.231 4.401 4.170 -0.001 0.000 0.286 334 I C -0.190 175.828 176.117 -0.164 0.000 1.009 334 I CA -1.072 60.103 61.300 -0.209 0.000 1.111 334 I CB 2.120 39.919 38.000 -0.335 0.000 1.262 334 I HN 0.012 nan 8.210 nan 0.000 0.443 335 V N 7.335 127.202 119.914 -0.078 0.000 2.495 335 V HA 0.571 4.690 4.120 -0.001 0.000 0.298 335 V C -0.610 175.536 176.094 0.086 0.000 1.031 335 V CA -0.496 61.772 62.300 -0.053 0.000 0.871 335 V CB 1.771 33.591 31.823 -0.004 0.000 0.988 335 V HN 0.583 nan 8.190 nan 0.000 0.432 336 L N 6.424 127.704 121.223 0.095 0.000 2.305 336 L HA 0.656 4.995 4.340 -0.001 0.000 0.281 336 L C -0.410 176.573 176.870 0.189 0.000 1.085 336 L CA -0.374 54.569 54.840 0.172 0.000 0.813 336 L CB 1.500 43.626 42.059 0.112 0.000 1.157 336 L HN 0.545 nan 8.230 nan 0.000 0.436 337 V N 1.362 121.400 119.914 0.206 0.000 2.962 337 V HA 0.910 5.029 4.120 -0.001 0.000 0.313 337 V C 0.161 176.338 176.094 0.139 0.000 1.099 337 V CA -0.549 61.838 62.300 0.145 0.000 0.971 337 V CB 1.755 33.648 31.823 0.116 0.000 1.028 337 V HN 0.985 nan 8.190 nan 0.000 0.430 338 G N 2.034 110.892 108.800 0.096 0.000 2.788 338 G HA2 0.212 4.171 3.960 -0.001 0.000 0.686 338 G HA3 0.212 4.171 3.960 -0.001 0.000 0.686 338 G C 0.649 175.595 174.900 0.077 0.000 1.147 338 G CA -0.077 45.076 45.100 0.089 0.000 0.755 338 G HN 1.470 nan 8.290 nan 0.000 0.634 339 G N 0.161 108.988 108.800 0.045 0.000 2.448 339 G HA2 0.028 3.987 3.960 -0.001 0.000 0.219 339 G HA3 0.028 3.987 3.960 -0.001 0.000 0.219 339 G C 1.995 176.934 174.900 0.065 0.000 1.127 339 G CA 1.966 47.076 45.100 0.016 0.000 0.766 339 G HN 1.327 nan 8.290 nan 0.000 0.552 340 S N 0.374 116.146 115.700 0.119 0.000 2.474 340 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 340 S C 2.529 177.209 174.600 0.133 0.000 0.997 340 S CA 1.530 59.844 58.200 0.189 0.000 0.949 340 S CB -0.294 63.089 63.200 0.305 0.000 0.766 340 S HN 0.711 nan 8.310 nan 0.000 0.517 341 T N -0.061 114.570 114.554 0.128 0.000 3.163 341 T HA 0.104 4.454 4.350 -0.001 0.000 0.260 341 T C 1.392 176.114 174.700 0.038 0.000 1.156 341 T CA 0.329 62.497 62.100 0.114 0.000 1.072 341 T CB -0.227 68.755 68.868 0.190 0.000 0.937 341 T HN 0.263 nan 8.240 nan 0.000 0.528 342 R N 0.229 120.746 120.500 0.029 0.000 2.276 342 R HA 0.280 4.619 4.340 -0.001 0.000 0.203 342 R C 0.363 176.650 176.300 -0.021 0.000 1.017 342 R CA 0.152 56.253 56.100 0.002 0.000 1.010 342 R CB -0.248 30.052 30.300 0.000 0.000 0.900 342 R HN 0.476 nan 8.270 nan 0.000 0.469 343 I N 2.410 122.957 120.570 -0.038 0.000 2.517 343 I HA 0.005 4.174 4.170 -0.001 0.000 0.285 343 I C -1.503 174.541 176.117 -0.122 0.000 1.106 343 I CA -1.693 59.558 61.300 -0.082 0.000 1.402 343 I CB 1.081 38.976 38.000 -0.174 0.000 1.399 343 I HN -0.187 nan 8.210 nan 0.000 0.535 344 P HA -0.236 nan 4.420 nan 0.000 0.215 344 P C 1.522 178.758 177.300 -0.106 0.000 1.163 344 P CA 1.252 64.311 63.100 -0.068 0.000 0.894 344 P CB 0.191 31.875 31.700 -0.028 0.000 0.791 345 K N -0.470 119.849 120.400 -0.135 0.000 2.152 345 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 345 K C 1.870 178.318 176.600 -0.254 0.000 1.048 345 K CA 1.298 57.490 56.287 -0.158 0.000 0.933 345 K CB -0.944 31.490 32.500 -0.110 0.000 0.721 345 K HN 0.007 nan 8.250 nan 0.000 0.447 346 I N 0.883 121.222 120.570 -0.387 0.000 2.286 346 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 346 I C 2.080 178.064 176.117 -0.221 0.000 1.104 346 I CA 1.350 62.447 61.300 -0.338 0.000 1.397 346 I CB -1.080 36.729 38.000 -0.318 0.000 1.072 346 I HN 0.352 nan 8.210 nan 0.000 0.417 347 Q N 0.677 120.373 119.800 -0.172 0.000 2.050 347 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 347 Q C 2.275 178.216 176.000 -0.099 0.000 0.980 347 Q CA 1.440 57.163 55.803 -0.133 0.000 0.840 347 Q CB -0.188 28.496 28.738 -0.091 0.000 0.898 347 Q HN 0.432 nan 8.270 nan 0.000 0.424 348 K N 0.731 121.083 120.400 -0.079 0.000 2.009 348 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 348 K C 2.094 178.678 176.600 -0.027 0.000 1.049 348 K CA 1.073 57.335 56.287 -0.042 0.000 0.929 348 K CB -0.146 32.334 32.500 -0.034 0.000 0.714 348 K HN 0.064 nan 8.250 nan 0.000 0.440 349 L N 1.769 122.965 121.223 -0.045 0.000 2.043 349 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 349 L C 2.226 179.104 176.870 0.013 0.000 1.075 349 L CA 1.510 56.340 54.840 -0.016 0.000 0.752 349 L CB -0.641 41.394 42.059 -0.040 0.000 0.891 349 L HN 0.325 nan 8.230 nan 0.000 0.432 350 L N -1.509 119.682 121.223 -0.053 0.000 2.072 350 L HA -0.243 4.096 4.340 -0.001 0.000 0.205 350 L C 2.555 179.533 176.870 0.180 0.000 1.079 350 L CA 1.383 56.222 54.840 -0.000 0.000 0.752 350 L CB -0.163 41.739 42.059 -0.262 0.000 0.906 350 L HN 0.432 nan 8.230 nan 0.000 0.436 351 Q N -0.148 119.698 119.800 0.077 0.000 2.084 351 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 351 Q C 1.660 177.730 176.000 0.116 0.000 0.978 351 Q CA 2.202 58.063 55.803 0.095 0.000 0.844 351 Q CB 0.135 28.887 28.738 0.023 0.000 0.898 351 Q HN 0.452 nan 8.270 nan 0.000 0.426 352 D N -0.312 120.138 120.400 0.084 0.000 2.123 352 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 352 D C 1.418 177.760 176.300 0.071 0.000 0.992 352 D CA 0.911 54.948 54.000 0.063 0.000 0.833 352 D CB -0.375 40.456 40.800 0.051 0.000 0.954 352 D HN 0.255 nan 8.370 nan 0.000 0.455 353 F N 0.128 120.053 119.950 -0.040 0.000 2.126 353 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 353 F C 1.299 176.948 175.800 -0.252 0.000 1.096 353 F CA 1.075 58.983 58.000 -0.155 0.000 1.255 353 F CB -0.187 38.691 39.000 -0.204 0.000 0.997 353 F HN -0.154 nan 8.300 nan 0.000 0.479 354 F N 1.508 121.464 119.950 0.010 0.000 2.777 354 F HA 0.214 4.740 4.527 -0.001 0.000 0.291 354 F C 0.405 176.157 175.800 -0.079 0.000 1.187 354 F CA -0.282 57.674 58.000 -0.073 0.000 1.406 354 F CB -1.528 37.491 39.000 0.033 0.000 0.982 354 F HN -0.027 nan 8.300 nan 0.000 0.509 355 N N 0.614 119.312 118.700 -0.002 0.000 2.686 355 N HA -0.227 4.512 4.740 -0.001 0.000 0.261 355 N C 1.173 176.697 175.510 0.024 0.000 1.001 355 N CA 0.433 53.477 53.050 -0.010 0.000 0.764 355 N CB -1.128 37.332 38.487 -0.046 0.000 0.898 355 N HN 0.651 nan 8.380 nan 0.000 0.544 356 G N -0.936 107.888 108.800 0.040 0.000 2.179 356 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.260 356 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.260 356 G C 0.198 175.112 174.900 0.024 0.000 0.977 356 G CA 0.544 45.659 45.100 0.025 0.000 0.641 356 G HN 0.633 nan 8.290 nan 0.000 0.533 357 K N 1.010 121.439 120.400 0.048 0.000 2.469 357 K HA 0.266 4.585 4.320 -0.001 0.000 0.274 357 K C 0.478 177.065 176.600 -0.022 0.000 0.983 357 K CA 0.237 56.532 56.287 0.013 0.000 0.974 357 K CB 0.154 32.664 32.500 0.018 0.000 0.913 357 K HN 0.437 nan 8.250 nan 0.000 0.493 358 E N 2.599 122.772 120.200 -0.046 0.000 2.338 358 E HA 0.118 4.468 4.350 -0.001 0.000 0.272 358 E C -0.826 175.716 176.600 -0.098 0.000 1.029 358 E CA -0.425 55.938 56.400 -0.062 0.000 0.872 358 E CB 0.410 30.073 29.700 -0.062 0.000 1.015 358 E HN 0.186 nan 8.360 nan 0.000 0.417 359 L N 3.066 124.230 121.223 -0.099 0.000 2.325 359 L HA 0.233 4.572 4.340 -0.001 0.000 0.279 359 L C 0.055 176.830 176.870 -0.157 0.000 1.054 359 L CA -0.401 54.361 54.840 -0.129 0.000 0.804 359 L CB 0.801 42.797 42.059 -0.105 0.000 1.200 359 L HN 0.485 nan 8.230 nan 0.000 0.436 360 N N 4.091 122.650 118.700 -0.236 0.000 2.411 360 N HA 0.207 4.946 4.740 -0.001 0.000 0.259 360 N C 0.078 175.450 175.510 -0.230 0.000 1.103 360 N CA 0.031 52.838 53.050 -0.404 0.000 0.954 360 N CB 0.787 38.795 38.487 -0.798 0.000 1.085 360 N HN 0.577 nan 8.380 nan 0.000 0.485 361 K N -1.044 119.312 120.400 -0.075 0.000 2.887 361 K HA 0.082 4.402 4.320 -0.001 0.000 0.165 361 K C 0.383 177.043 176.600 0.100 0.000 1.121 361 K CA -0.302 56.028 56.287 0.071 0.000 1.128 361 K CB -0.499 32.011 32.500 0.017 0.000 0.763 361 K HN 0.229 nan 8.250 nan 0.000 0.422 362 S N 0.394 116.185 115.700 0.151 0.000 2.461 362 S HA 0.128 4.597 4.470 -0.001 0.000 0.228 362 S C 0.926 175.567 174.600 0.068 0.000 1.005 362 S CA 0.017 58.279 58.200 0.103 0.000 0.942 362 S CB -0.474 62.791 63.200 0.110 0.000 0.776 362 S HN 0.358 nan 8.310 nan 0.000 0.514 363 I N 2.968 123.577 120.570 0.065 0.000 2.331 363 I HA 0.218 4.387 4.170 -0.001 0.000 0.292 363 I C -0.429 175.673 176.117 -0.025 0.000 0.998 363 I CA -0.797 60.444 61.300 -0.099 0.000 1.267 363 I CB 0.608 38.331 38.000 -0.461 0.000 1.386 363 I HN 0.003 nan 8.210 nan 0.000 0.476 364 N N 8.469 127.160 118.700 -0.015 0.000 2.301 364 N HA -0.060 4.680 4.740 -0.001 0.000 0.267 364 N C -1.639 173.872 175.510 0.002 0.000 1.304 364 N CA -0.729 52.321 53.050 0.000 0.000 0.851 364 N CB 0.528 39.013 38.487 -0.003 0.000 1.070 364 N HN 0.358 nan 8.380 nan 0.000 0.483 365 P HA -0.157 nan 4.420 nan 0.000 0.216 365 P C 0.510 177.829 177.300 0.031 0.000 1.150 365 P CA 1.237 64.367 63.100 0.049 0.000 0.843 365 P CB 0.182 31.925 31.700 0.072 0.000 0.787 366 D N -1.050 119.355 120.400 0.009 0.000 2.349 366 D HA -0.088 4.552 4.640 -0.001 0.000 0.224 366 D C 1.037 177.337 176.300 0.000 0.000 1.029 366 D CA 0.619 54.617 54.000 -0.003 0.000 0.879 366 D CB -0.675 40.095 40.800 -0.051 0.000 0.906 366 D HN 0.286 nan 8.370 nan 0.000 0.528 367 E N -0.469 119.734 120.200 0.005 0.000 2.601 367 E HA 0.327 4.677 4.350 -0.001 0.000 0.219 367 E C 1.665 178.286 176.600 0.036 0.000 0.964 367 E CA 0.160 56.574 56.400 0.024 0.000 1.050 367 E CB 0.691 30.411 29.700 0.033 0.000 1.068 367 E HN 0.231 nan 8.360 nan 0.000 0.496 368 A N 1.217 124.029 122.820 -0.013 0.000 1.865 368 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 368 A C 2.385 179.959 177.584 -0.016 0.000 1.191 368 A CA 1.399 53.389 52.037 -0.077 0.000 0.623 368 A CB -0.711 18.244 19.000 -0.074 0.000 0.826 368 A HN 0.106 nan 8.150 nan 0.000 0.444 369 V N -0.047 119.868 119.914 0.001 0.000 2.287 369 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 369 V C 3.059 179.161 176.094 0.013 0.000 1.053 369 V CA 2.067 64.364 62.300 -0.004 0.000 1.027 369 V CB -1.487 30.326 31.823 -0.017 0.000 0.646 369 V HN 0.631 nan 8.190 nan 0.000 0.447 370 A N -0.821 122.015 122.820 0.026 0.000 1.883 370 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 370 A C 2.182 179.796 177.584 0.050 0.000 1.186 370 A CA 2.231 54.282 52.037 0.022 0.000 0.624 370 A CB -0.888 18.121 19.000 0.015 0.000 0.822 370 A HN 0.601 nan 8.150 nan 0.000 0.444 371 Y N 0.785 121.050 120.300 -0.059 0.000 2.081 371 Y HA -0.200 4.349 4.550 -0.001 0.000 0.280 371 Y C 2.572 178.440 175.900 -0.053 0.000 1.163 371 Y CA 1.740 59.806 58.100 -0.057 0.000 1.135 371 Y CB -0.922 37.480 38.460 -0.097 0.000 0.970 371 Y HN 0.234 nan 8.280 nan 0.000 0.498 372 G N -0.749 108.183 108.800 0.219 0.000 2.418 372 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 372 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 372 G C 1.821 176.735 174.900 0.024 0.000 1.158 372 G CA 1.069 46.234 45.100 0.108 0.000 0.771 372 G HN 0.628 nan 8.290 nan 0.000 0.545 373 A N 1.113 123.933 122.820 -0.000 0.000 1.930 373 A HA 0.309 4.629 4.320 -0.001 0.000 0.217 373 A C 2.804 180.366 177.584 -0.036 0.000 1.175 373 A CA 2.112 54.130 52.037 -0.032 0.000 0.627 373 A CB -0.714 18.265 19.000 -0.034 0.000 0.815 373 A HN 0.758 nan 8.150 nan 0.000 0.443 374 A N -0.437 122.365 122.820 -0.029 0.000 1.933 374 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 374 A C 2.219 179.776 177.584 -0.045 0.000 1.175 374 A CA 1.814 53.833 52.037 -0.030 0.000 0.628 374 A CB -0.885 18.086 19.000 -0.049 0.000 0.814 374 A HN 0.390 nan 8.150 nan 0.000 0.444 375 V N -0.341 119.525 119.914 -0.079 0.000 2.295 375 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 375 V C 2.716 178.671 176.094 -0.232 0.000 1.049 375 V CA 2.304 64.465 62.300 -0.232 0.000 1.024 375 V CB -0.859 30.889 31.823 -0.124 0.000 0.648 375 V HN 0.650 nan 8.190 nan 0.000 0.447 376 Q N 0.506 120.233 119.800 -0.122 0.000 2.096 376 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 376 Q C 2.151 178.094 176.000 -0.094 0.000 0.982 376 Q CA 2.188 57.932 55.803 -0.099 0.000 0.850 376 Q CB -0.688 28.006 28.738 -0.072 0.000 0.901 376 Q HN 0.613 nan 8.270 nan 0.000 0.422 377 A N 0.134 122.907 122.820 -0.078 0.000 1.902 377 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 377 A C 2.289 179.836 177.584 -0.062 0.000 1.181 377 A CA 1.985 53.989 52.037 -0.054 0.000 0.623 377 A CB -1.227 17.753 19.000 -0.032 0.000 0.818 377 A HN 0.508 nan 8.150 nan 0.000 0.443 378 A N 0.636 123.396 122.820 -0.099 0.000 1.908 378 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 378 A C 2.173 179.678 177.584 -0.132 0.000 1.181 378 A CA 1.690 53.661 52.037 -0.110 0.000 0.627 378 A CB -0.857 17.975 19.000 -0.280 0.000 0.818 378 A HN 1.082 nan 8.150 nan 0.000 0.445 379 I N -3.304 117.162 120.570 -0.174 0.000 2.394 379 I HA -0.083 4.086 4.170 -0.001 0.000 0.251 379 I C 1.568 177.646 176.117 -0.065 0.000 1.136 379 I CA 1.260 62.487 61.300 -0.121 0.000 1.425 379 I CB -0.216 37.713 38.000 -0.118 0.000 1.079 379 I HN 0.099 nan 8.210 nan 0.000 0.425 380 L N 1.201 122.390 121.223 -0.057 0.000 2.599 380 L HA 0.233 4.572 4.340 -0.001 0.000 0.230 380 L C 0.634 177.490 176.870 -0.024 0.000 1.141 380 L CA 0.541 55.360 54.840 -0.035 0.000 0.877 380 L CB -0.848 41.192 42.059 -0.033 0.000 1.009 380 L HN 0.292 nan 8.230 nan 0.000 0.447 381 S N 0.000 115.686 115.700 -0.023 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 381 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 381 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517