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 1yqv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LMKPGASVKI ScKASGYTFS DYWIEWVKQR PGHGLEWIGE DATA SEQUENCE IPGSGSTNYH ERFKGKATFT ADTSSSTAYM QLTSEDSGVY YcLHGNYDXF DATA SEQUENCE DGWGQGTTLT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX NSGSLSSGXX VHTFPAVLQS XXDLYTLSSS VTVPSSXXTW DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKILD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.542 176.600 -0.096 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 2 V N 3.995 123.801 119.914 -0.180 0.000 2.546 2 V HA 0.358 4.457 4.120 -0.036 0.000 0.284 2 V C 0.166 176.197 176.094 -0.104 0.000 1.050 2 V CA 0.004 62.165 62.300 -0.232 0.000 0.981 2 V CB 1.429 32.825 31.823 -0.713 0.000 0.990 2 V HN 0.638 nan 8.190 nan 0.000 0.474 3 Q N 3.914 123.699 119.800 -0.024 0.000 2.421 3 Q HA 0.684 5.002 4.340 -0.036 0.000 0.280 3 Q C -1.552 174.461 176.000 0.022 0.000 1.085 3 Q CA -0.807 54.992 55.803 -0.005 0.000 0.807 3 Q CB 3.123 31.850 28.738 -0.017 0.000 1.405 3 Q HN 0.565 nan 8.270 nan 0.000 0.419 4 L N 2.351 123.565 121.223 -0.015 0.000 2.415 4 L HA 0.360 4.678 4.340 -0.036 0.000 0.268 4 L C -1.041 175.799 176.870 -0.049 0.000 0.984 4 L CA -0.647 54.158 54.840 -0.058 0.000 0.853 4 L CB 1.913 43.876 42.059 -0.159 0.000 1.215 4 L HN 0.471 nan 8.230 nan 0.000 0.419 5 Q N 3.414 123.185 119.800 -0.049 0.000 2.372 5 Q HA 0.363 4.681 4.340 -0.036 0.000 0.259 5 Q C -0.948 175.033 176.000 -0.032 0.000 0.993 5 Q CA -0.210 55.574 55.803 -0.032 0.000 0.854 5 Q CB 1.312 30.031 28.738 -0.031 0.000 1.231 5 Q HN 0.474 nan 8.270 nan 0.000 0.462 6 Q N 1.236 121.030 119.800 -0.010 0.000 2.212 6 Q HA 0.508 4.826 4.340 -0.036 0.000 0.238 6 Q C -0.106 175.910 176.000 0.027 0.000 0.955 6 Q CA -0.662 55.150 55.803 0.015 0.000 0.906 6 Q CB 1.184 29.945 28.738 0.038 0.000 1.215 6 Q HN 0.822 nan 8.270 nan 0.000 0.478 7 S N -0.139 115.590 115.700 0.048 0.000 2.608 7 S HA 0.413 4.862 4.470 -0.036 0.000 0.261 7 S C 0.537 175.159 174.600 0.037 0.000 1.314 7 S CA -0.597 57.629 58.200 0.043 0.000 0.992 7 S CB 0.512 63.750 63.200 0.063 0.000 0.935 7 S HN 0.715 nan 8.310 nan 0.000 0.564 8 G N -0.346 108.469 108.800 0.025 0.000 2.653 8 G HA2 0.503 4.441 3.960 -0.036 0.000 0.265 8 G HA3 0.503 4.441 3.960 -0.036 0.000 0.265 8 G C 0.204 175.113 174.900 0.016 0.000 1.237 8 G CA -0.535 44.574 45.100 0.015 0.000 0.946 8 G HN 1.191 nan 8.290 nan 0.000 0.522 9 A N -0.521 122.302 122.820 0.005 0.000 2.520 9 A HA 0.469 4.767 4.320 -0.036 0.000 0.235 9 A C 0.293 177.880 177.584 0.004 0.000 1.065 9 A CA 0.271 52.309 52.037 0.003 0.000 0.764 9 A CB 0.196 19.187 19.000 -0.015 0.000 1.002 9 A HN 0.526 nan 8.150 nan 0.000 0.502 10 E N 0.081 120.288 120.200 0.012 0.000 2.256 10 E HA 0.528 4.857 4.350 -0.036 0.000 0.267 10 E C -1.643 174.968 176.600 0.020 0.000 0.892 10 E CA -0.738 55.670 56.400 0.012 0.000 0.775 10 E CB 2.122 31.827 29.700 0.009 0.000 1.207 10 E HN 0.456 nan 8.360 nan 0.000 0.420 11 L N 2.978 124.217 121.223 0.026 0.000 2.406 11 L HA 0.507 4.826 4.340 -0.036 0.000 0.270 11 L C -1.484 175.425 176.870 0.065 0.000 0.982 11 L CA -0.313 54.559 54.840 0.053 0.000 0.843 11 L CB 1.230 43.319 42.059 0.051 0.000 1.225 11 L HN 0.494 nan 8.230 nan 0.000 0.412 12 M N 3.540 123.184 119.600 0.073 0.000 2.591 12 M HA 0.563 5.021 4.480 -0.036 0.000 0.306 12 M C -0.617 175.726 176.300 0.071 0.000 1.190 12 M CA -0.310 55.024 55.300 0.056 0.000 0.889 12 M CB 2.385 35.002 32.600 0.028 0.000 1.728 12 M HN 0.396 nan 8.290 nan 0.000 0.458 13 K N 1.771 122.202 120.400 0.051 0.000 2.087 13 K HA 0.540 4.838 4.320 -0.036 0.000 0.255 13 K C -2.484 174.133 176.600 0.028 0.000 0.988 13 K CA -1.660 54.653 56.287 0.044 0.000 0.915 13 K CB 0.205 32.723 32.500 0.030 0.000 1.043 13 K HN 0.325 nan 8.250 nan 0.000 0.457 14 P HA -0.070 nan 4.420 nan 0.000 0.266 14 P C 0.520 177.822 177.300 0.004 0.000 1.195 14 P CA 0.957 64.064 63.100 0.013 0.000 0.768 14 P CB 0.473 32.178 31.700 0.008 0.000 0.838 15 G N 0.975 109.774 108.800 -0.002 0.000 2.241 15 G HA2 -0.200 3.739 3.960 -0.036 0.000 0.244 15 G HA3 -0.200 3.739 3.960 -0.036 0.000 0.244 15 G C 0.548 175.440 174.900 -0.013 0.000 0.998 15 G CA 0.136 45.230 45.100 -0.009 0.000 0.621 15 G HN 0.844 nan 8.290 nan 0.000 0.519 16 A N -0.284 122.531 122.820 -0.009 0.000 2.250 16 A HA 0.846 5.145 4.320 -0.036 0.000 0.283 16 A C 0.628 178.196 177.584 -0.027 0.000 1.206 16 A CA 0.960 52.988 52.037 -0.015 0.000 0.840 16 A CB 0.718 19.714 19.000 -0.007 0.000 1.220 16 A HN 1.114 nan 8.150 nan 0.000 0.505 17 S N -2.085 113.594 115.700 -0.035 0.000 2.542 17 S HA 0.623 5.072 4.470 -0.036 0.000 0.293 17 S C -1.197 173.370 174.600 -0.055 0.000 1.089 17 S CA -0.431 57.737 58.200 -0.053 0.000 0.961 17 S CB 1.679 64.844 63.200 -0.060 0.000 1.062 17 S HN 1.200 nan 8.310 nan 0.000 0.483 18 V N 2.528 122.396 119.914 -0.078 0.000 2.925 18 V HA 0.701 4.800 4.120 -0.036 0.000 0.311 18 V C -1.432 174.605 176.094 -0.094 0.000 1.104 18 V CA -0.704 61.552 62.300 -0.074 0.000 0.954 18 V CB 2.011 33.789 31.823 -0.076 0.000 1.022 18 V HN 0.840 nan 8.190 nan 0.000 0.427 19 K N 6.123 126.490 120.400 -0.055 0.000 2.413 19 K HA 0.634 4.932 4.320 -0.036 0.000 0.257 19 K C -1.457 175.166 176.600 0.038 0.000 0.946 19 K CA -0.605 55.664 56.287 -0.029 0.000 0.823 19 K CB 1.482 33.973 32.500 -0.016 0.000 1.109 19 K HN 0.718 nan 8.250 nan 0.000 0.427 20 I N 3.482 124.071 120.570 0.032 0.000 2.359 20 I HA 0.177 4.325 4.170 -0.036 0.000 0.294 20 I C 0.194 176.444 176.117 0.222 0.000 0.987 20 I CA -0.581 60.782 61.300 0.106 0.000 1.225 20 I CB 1.926 39.979 38.000 0.087 0.000 1.366 20 I HN 0.673 nan 8.210 nan 0.000 0.466 21 S N 4.541 120.356 115.700 0.193 0.000 2.651 21 S HA 0.550 4.998 4.470 -0.036 0.000 0.291 21 S C -0.590 174.050 174.600 0.067 0.000 1.141 21 S CA -0.729 57.497 58.200 0.043 0.000 1.027 21 S CB 1.899 65.075 63.200 -0.040 0.000 1.043 21 S HN 0.757 nan 8.310 nan 0.000 0.530 22 c N 2.950 121.522 118.600 -0.046 0.000 2.789 22 c HA 0.531 5.080 4.570 -0.036 0.000 0.324 22 c C -0.385 173.632 174.090 -0.121 0.000 1.042 22 c CA -0.649 55.639 56.329 -0.069 0.000 1.396 22 c CB -0.581 41.842 42.510 -0.145 0.000 1.870 22 c HN 1.063 nan 8.230 nan 0.000 0.470 23 K N 4.206 124.532 120.400 -0.124 0.000 2.316 23 K HA 0.634 4.933 4.320 -0.036 0.000 0.289 23 K C 0.134 176.670 176.600 -0.106 0.000 1.070 23 K CA 0.070 56.267 56.287 -0.150 0.000 0.928 23 K CB 0.858 33.281 32.500 -0.128 0.000 1.039 23 K HN 0.833 nan 8.250 nan 0.000 0.480 24 A N 2.994 125.738 122.820 -0.126 0.000 2.312 24 A HA 0.604 4.903 4.320 -0.036 0.000 0.328 24 A C -0.804 176.703 177.584 -0.129 0.000 1.158 24 A CA -0.521 51.519 52.037 0.005 0.000 0.821 24 A CB 0.990 20.162 19.000 0.286 0.000 1.170 24 A HN 0.818 nan 8.150 nan 0.000 0.490 25 S N -0.382 115.297 115.700 -0.034 0.000 2.570 25 S HA 0.717 5.165 4.470 -0.036 0.000 0.270 25 S C 0.271 174.858 174.600 -0.022 0.000 1.149 25 S CA 0.125 58.261 58.200 -0.107 0.000 0.837 25 S CB 1.110 64.258 63.200 -0.088 0.000 1.124 25 S HN 2.619 nan 8.310 nan 0.000 0.465 26 G N 0.049 108.813 108.800 -0.061 0.000 2.176 26 G HA2 -0.042 3.896 3.960 -0.036 0.000 0.232 26 G HA3 -0.042 3.896 3.960 -0.036 0.000 0.232 26 G C -0.310 174.622 174.900 0.053 0.000 0.986 26 G CA 0.858 45.949 45.100 -0.016 0.000 0.643 26 G HN 2.185 nan 8.290 nan 0.000 0.522 27 Y N -2.655 117.575 120.300 -0.116 0.000 2.750 27 Y HA 0.681 5.210 4.550 -0.036 0.000 0.335 27 Y C -0.091 175.863 175.900 0.091 0.000 1.252 27 Y CA -0.874 57.196 58.100 -0.049 0.000 1.064 27 Y CB 0.198 38.523 38.460 -0.225 0.000 1.321 27 Y HN 0.160 nan 8.280 nan 0.000 0.451 28 T N 3.578 118.273 114.554 0.234 0.000 2.848 28 T HA 0.067 4.396 4.350 -0.036 0.000 0.283 28 T C 0.623 175.441 174.700 0.196 0.000 0.919 28 T CA 0.006 62.209 62.100 0.171 0.000 1.071 28 T CB -0.483 68.533 68.868 0.246 0.000 0.912 28 T HN 0.595 nan 8.240 nan 0.000 0.570 29 F N 3.768 123.546 119.950 -0.286 0.000 2.111 29 F HA -0.247 4.258 4.527 -0.036 0.000 0.300 29 F C 2.424 178.274 175.800 0.083 0.000 1.088 29 F CA 2.161 60.033 58.000 -0.213 0.000 1.243 29 F CB -0.446 38.428 39.000 -0.211 0.000 0.996 29 F HN 0.573 nan 8.300 nan 0.000 0.483 30 S N -1.581 114.129 115.700 0.018 0.000 2.607 30 S HA -0.039 4.410 4.470 -0.036 0.000 0.224 30 S C 1.165 175.702 174.600 -0.105 0.000 0.969 30 S CA 0.790 58.918 58.200 -0.120 0.000 0.927 30 S CB -0.345 62.827 63.200 -0.046 0.000 0.772 30 S HN 0.382 nan 8.310 nan 0.000 0.533 31 D N -0.045 120.378 120.400 0.037 0.000 2.349 31 D HA 0.245 4.863 4.640 -0.036 0.000 0.214 31 D C -0.767 175.323 176.300 -0.349 0.000 1.063 31 D CA 0.327 54.245 54.000 -0.138 0.000 0.847 31 D CB 0.187 40.907 40.800 -0.133 0.000 0.933 31 D HN 0.465 nan 8.370 nan 0.000 0.513 32 Y N -1.165 119.128 120.300 -0.011 0.000 2.512 32 Y HA 0.368 4.897 4.550 -0.035 0.000 0.348 32 Y C -0.386 175.490 175.900 -0.041 0.000 0.990 32 Y CA -1.518 56.572 58.100 -0.018 0.000 1.033 32 Y CB 0.830 39.291 38.460 0.003 0.000 1.259 32 Y HN -0.226 nan 8.280 nan 0.000 0.461 33 W N 3.348 124.722 121.300 0.122 0.000 2.170 33 W HA 0.543 5.181 4.660 -0.036 0.000 0.336 33 W C -0.530 176.037 176.519 0.080 0.000 1.283 33 W CA -0.030 57.343 57.345 0.048 0.000 1.224 33 W CB 0.460 29.925 29.460 0.009 0.000 1.132 33 W HN 0.192 nan 8.180 nan 0.000 0.571 34 I N 2.842 123.547 120.570 0.225 0.000 2.410 34 I HA 0.184 4.332 4.170 -0.036 0.000 0.286 34 I C -0.146 175.851 176.117 -0.199 0.000 1.009 34 I CA -0.858 60.413 61.300 -0.048 0.000 1.111 34 I CB 1.197 39.123 38.000 -0.124 0.000 1.262 34 I HN 0.406 nan 8.210 nan 0.000 0.443 35 E N 4.704 124.700 120.200 -0.340 0.000 2.250 35 E HA 0.470 4.798 4.350 -0.036 0.000 0.265 35 E C -1.664 174.515 176.600 -0.702 0.000 1.033 35 E CA -0.613 55.549 56.400 -0.397 0.000 0.888 35 E CB 1.615 31.210 29.700 -0.176 0.000 1.151 35 E HN 0.324 nan 8.360 nan 0.000 0.412 36 W N 0.308 121.208 121.300 -0.666 0.000 2.883 36 W HA 0.519 5.158 4.660 -0.036 0.000 0.335 36 W C -1.182 175.065 176.519 -0.453 0.000 1.083 36 W CA -0.497 56.581 57.345 -0.445 0.000 1.233 36 W CB 1.410 30.731 29.460 -0.232 0.000 1.412 36 W HN 0.141 nan 8.180 nan 0.000 0.490 37 V N 2.500 122.410 119.914 -0.007 0.000 2.876 37 V HA 0.500 4.598 4.120 -0.036 0.000 0.312 37 V C -0.599 175.581 176.094 0.142 0.000 1.085 37 V CA -1.558 60.773 62.300 0.052 0.000 0.945 37 V CB 2.100 34.002 31.823 0.132 0.000 1.017 37 V HN 0.430 nan 8.190 nan 0.000 0.428 38 K N 3.055 123.465 120.400 0.017 0.000 2.221 38 K HA 0.675 4.973 4.320 -0.036 0.000 0.258 38 K C -0.953 175.624 176.600 -0.038 0.000 0.944 38 K CA -0.548 55.603 56.287 -0.226 0.000 0.823 38 K CB 1.867 34.219 32.500 -0.246 0.000 1.113 38 K HN 0.773 nan 8.250 nan 0.000 0.431 39 Q N 3.679 123.411 119.800 -0.114 0.000 2.323 39 Q HA 0.381 4.700 4.340 -0.036 0.000 0.271 39 Q C -1.493 174.501 176.000 -0.009 0.000 1.048 39 Q CA -0.790 55.044 55.803 0.053 0.000 0.792 39 Q CB 1.680 30.556 28.738 0.231 0.000 1.280 39 Q HN 0.592 nan 8.270 nan 0.000 0.441 40 R N 3.587 124.124 120.500 0.062 0.000 2.686 40 R HA 0.486 4.805 4.340 -0.036 0.000 0.283 40 R C -2.658 173.733 176.300 0.153 0.000 0.978 40 R CA -2.077 54.071 56.100 0.081 0.000 0.897 40 R CB 2.037 32.361 30.300 0.041 0.000 1.192 40 R HN 0.481 nan 8.270 nan 0.000 0.457 41 P HA 0.010 nan 4.420 nan 0.000 0.267 41 P C 0.647 178.043 177.300 0.161 0.000 1.205 41 P CA 0.997 64.177 63.100 0.133 0.000 0.765 41 P CB 0.786 32.555 31.700 0.115 0.000 0.828 42 G N 2.862 111.715 108.800 0.088 0.000 2.458 42 G HA2 -0.359 3.579 3.960 -0.036 0.000 0.237 42 G HA3 -0.359 3.579 3.960 -0.036 0.000 0.237 42 G C 1.045 175.907 174.900 -0.064 0.000 1.113 42 G CA 0.449 45.550 45.100 0.001 0.000 0.655 42 G HN 0.607 nan 8.290 nan 0.000 0.513 43 H N 1.305 120.405 119.070 0.050 0.000 2.544 43 H HA 0.449 4.983 4.556 -0.037 0.000 0.269 43 H C 1.966 177.332 175.328 0.064 0.000 0.970 43 H CA 1.657 57.738 56.048 0.055 0.000 1.219 43 H CB 0.141 29.938 29.762 0.058 0.000 1.421 43 H HN 1.489 nan 8.280 nan 0.000 0.555 44 G N 0.253 109.151 108.800 0.163 0.000 2.553 44 G HA2 -0.276 3.662 3.960 -0.036 0.000 0.242 44 G HA3 -0.276 3.662 3.960 -0.036 0.000 0.242 44 G C -0.605 174.385 174.900 0.151 0.000 1.277 44 G CA -0.263 44.915 45.100 0.129 0.000 0.910 44 G HN 0.214 nan 8.290 nan 0.000 0.576 45 L N 0.706 122.020 121.223 0.151 0.000 2.322 45 L HA 0.680 4.998 4.340 -0.036 0.000 0.279 45 L C 0.325 177.317 176.870 0.203 0.000 1.036 45 L CA -0.493 54.461 54.840 0.189 0.000 0.807 45 L CB 1.601 43.784 42.059 0.206 0.000 1.226 45 L HN 0.632 nan 8.230 nan 0.000 0.433 46 E N 1.579 121.909 120.200 0.216 0.000 2.256 46 E HA 0.174 4.502 4.350 -0.036 0.000 0.268 46 E C -1.708 175.042 176.600 0.249 0.000 0.877 46 E CA -0.703 55.842 56.400 0.241 0.000 0.757 46 E CB 2.455 32.328 29.700 0.289 0.000 1.183 46 E HN 0.413 nan 8.360 nan 0.000 0.418 47 W N 4.611 125.965 121.300 0.090 0.000 2.311 47 W HA 0.268 4.906 4.660 -0.037 0.000 0.310 47 W C 0.076 176.620 176.519 0.043 0.000 1.274 47 W CA -0.042 57.357 57.345 0.090 0.000 1.215 47 W CB 0.463 30.025 29.460 0.171 0.000 1.227 47 W HN 0.636 nan 8.180 nan 0.000 0.523 48 I N 4.287 124.589 120.570 -0.447 0.000 2.512 48 I HA 0.370 4.519 4.170 -0.036 0.000 0.247 48 I C 1.431 177.360 176.117 -0.313 0.000 1.094 48 I CA 0.880 61.837 61.300 -0.570 0.000 1.427 48 I CB -0.427 37.200 38.000 -0.622 0.000 1.149 48 I HN 0.575 nan 8.210 nan 0.000 0.438 49 G N 0.675 108.916 108.800 -0.932 0.000 2.323 49 G HA2 0.369 4.308 3.960 -0.036 0.000 0.291 49 G HA3 0.369 4.308 3.960 -0.036 0.000 0.291 49 G C -1.864 172.472 174.900 -0.940 0.000 1.278 49 G CA -0.510 44.095 45.100 -0.825 0.000 0.860 49 G HN 0.274 nan 8.290 nan 0.000 0.504 50 E N -1.467 118.360 120.200 -0.621 0.000 2.423 50 E HA 0.760 5.089 4.350 -0.036 0.000 0.280 50 E C -0.874 175.605 176.600 -0.202 0.000 1.030 50 E CA -0.971 55.156 56.400 -0.456 0.000 0.812 50 E CB 2.375 32.043 29.700 -0.054 0.000 1.313 50 E HN 0.890 nan 8.360 nan 0.000 0.456 51 I N -0.612 119.976 120.570 0.030 0.000 4.020 51 I HA 0.622 4.770 4.170 -0.036 0.000 0.256 51 I C -2.792 173.306 176.117 -0.031 0.000 1.058 51 I CA -2.226 59.136 61.300 0.104 0.000 1.397 51 I CB 2.869 40.887 38.000 0.030 0.000 1.298 51 I HN 0.468 nan 8.210 nan 0.000 0.416 52 P HA 0.443 nan 4.420 nan 0.000 0.336 52 P C -0.866 176.257 177.300 -0.296 0.000 1.586 52 P CA 0.245 63.077 63.100 -0.448 0.000 1.337 52 P CB 2.525 33.509 31.700 -1.193 0.000 1.853 53 G N 2.114 110.841 108.800 -0.122 0.000 2.454 53 G HA2 -0.320 3.618 3.960 -0.036 0.000 0.225 53 G HA3 -0.320 3.618 3.960 -0.036 0.000 0.225 53 G C 1.296 176.157 174.900 -0.064 0.000 1.138 53 G CA 0.921 45.985 45.100 -0.059 0.000 0.667 53 G HN 0.632 nan 8.290 nan 0.000 0.512 54 S N 0.349 115.978 115.700 -0.119 0.000 2.458 54 S HA 0.402 4.851 4.470 -0.036 0.000 0.223 54 S C 2.452 177.020 174.600 -0.053 0.000 1.019 54 S CA 1.730 59.874 58.200 -0.094 0.000 0.937 54 S CB 0.235 63.345 63.200 -0.149 0.000 0.788 54 S HN 2.550 nan 8.310 nan 0.000 0.511 55 G N 0.704 109.470 108.800 -0.056 0.000 2.176 55 G HA2 -0.248 3.691 3.960 -0.036 0.000 0.253 55 G HA3 -0.248 3.691 3.960 -0.036 0.000 0.253 55 G C 0.165 175.084 174.900 0.030 0.000 0.979 55 G CA 0.215 45.319 45.100 0.007 0.000 0.641 55 G HN 0.696 nan 8.290 nan 0.000 0.530 56 S N 0.889 116.577 115.700 -0.020 0.000 2.576 56 S HA 0.614 5.063 4.470 -0.036 0.000 0.276 56 S C 0.530 175.222 174.600 0.153 0.000 1.339 56 S CA 0.727 58.965 58.200 0.063 0.000 1.039 56 S CB 1.395 64.617 63.200 0.036 0.000 0.902 56 S HN 1.373 nan 8.310 nan 0.000 0.516 57 T N 0.205 114.919 114.554 0.267 0.000 2.894 57 T HA 0.587 4.916 4.350 -0.036 0.000 0.309 57 T C -1.196 173.620 174.700 0.194 0.000 1.208 57 T CA -1.083 61.168 62.100 0.252 0.000 1.016 57 T CB 1.008 69.969 68.868 0.155 0.000 1.192 57 T HN 0.556 nan 8.240 nan 0.000 0.491 58 N N 0.237 118.959 118.700 0.036 0.000 2.295 58 N HA 0.588 5.307 4.740 -0.036 0.000 0.293 58 N C -1.868 173.623 175.510 -0.032 0.000 1.040 58 N CA -0.744 52.352 53.050 0.077 0.000 0.840 58 N CB 1.981 40.511 38.487 0.072 0.000 1.468 58 N HN 0.554 nan 8.380 nan 0.000 0.478 59 Y N 0.094 120.592 120.300 0.329 0.000 2.485 59 Y HA 0.282 4.810 4.550 -0.036 0.000 0.345 59 Y C 0.265 176.431 175.900 0.444 0.000 0.998 59 Y CA -0.836 57.475 58.100 0.352 0.000 1.059 59 Y CB 1.020 39.625 38.460 0.240 0.000 1.234 59 Y HN 0.461 nan 8.280 nan 0.000 0.461 60 H N 3.410 122.861 119.070 0.635 0.000 2.707 60 H HA 0.018 4.552 4.556 -0.035 0.000 0.359 60 H C 0.966 176.547 175.328 0.422 0.000 1.113 60 H CA 0.615 57.025 56.048 0.603 0.000 1.422 60 H CB 1.240 31.444 29.762 0.736 0.000 1.443 60 H HN 1.015 nan 8.280 nan 0.000 0.591 61 E N 4.149 124.516 120.200 0.279 0.000 2.160 61 E HA -0.215 4.113 4.350 -0.036 0.000 0.195 61 E C 1.392 178.170 176.600 0.296 0.000 0.991 61 E CA 0.980 57.526 56.400 0.244 0.000 0.810 61 E CB -0.053 29.710 29.700 0.105 0.000 0.742 61 E HN 0.591 nan 8.360 nan 0.000 0.466 62 R N -0.670 120.129 120.500 0.499 0.000 2.235 62 R HA 0.018 4.336 4.340 -0.036 0.000 0.213 62 R C 0.924 177.091 176.300 -0.221 0.000 1.059 62 R CA 0.929 57.076 56.100 0.078 0.000 0.997 62 R CB -0.035 30.221 30.300 -0.073 0.000 0.884 62 R HN 0.230 nan 8.270 nan 0.000 0.462 63 F N 0.513 120.583 119.950 0.200 0.000 2.682 63 F HA 0.213 4.719 4.527 -0.036 0.000 0.308 63 F C 0.357 176.165 175.800 0.014 0.000 1.093 63 F CA -0.360 57.704 58.000 0.108 0.000 1.244 63 F CB 0.432 39.523 39.000 0.151 0.000 1.052 63 F HN -0.338 nan 8.300 nan 0.000 0.573 64 K N 0.561 121.043 120.400 0.137 0.000 2.447 64 K HA 0.282 4.580 4.320 -0.036 0.000 0.281 64 K C 1.230 177.759 176.600 -0.118 0.000 1.031 64 K CA 1.001 57.250 56.287 -0.063 0.000 1.019 64 K CB 0.155 32.654 32.500 -0.002 0.000 0.918 64 K HN 0.378 nan 8.250 nan 0.000 0.476 65 G N 2.575 111.238 108.800 -0.229 0.000 2.225 65 G HA2 -0.321 3.618 3.960 -0.036 0.000 0.254 65 G HA3 -0.321 3.618 3.960 -0.036 0.000 0.254 65 G C 0.974 175.794 174.900 -0.134 0.000 0.988 65 G CA 0.760 45.760 45.100 -0.167 0.000 0.625 65 G HN 0.589 nan 8.290 nan 0.000 0.527 66 K N 0.862 121.203 120.400 -0.098 0.000 2.287 66 K HA 0.712 5.010 4.320 -0.036 0.000 0.199 66 K C 1.155 177.707 176.600 -0.079 0.000 1.061 66 K CA 1.621 57.884 56.287 -0.040 0.000 0.976 66 K CB 0.090 32.623 32.500 0.056 0.000 0.898 66 K HN 1.107 nan 8.250 nan 0.000 0.492 67 A N -0.073 122.668 122.820 -0.131 0.000 2.355 67 A HA 0.708 5.007 4.320 -0.036 0.000 0.324 67 A C -1.103 176.202 177.584 -0.465 0.000 1.117 67 A CA -0.563 51.286 52.037 -0.313 0.000 0.785 67 A CB 1.488 20.273 19.000 -0.358 0.000 1.254 67 A HN 0.166 nan 8.150 nan 0.000 0.453 68 T N 1.915 116.165 114.554 -0.505 0.000 3.011 68 T HA 0.541 4.870 4.350 -0.036 0.000 0.303 68 T C -1.225 173.256 174.700 -0.365 0.000 0.997 68 T CA -0.049 61.846 62.100 -0.341 0.000 1.007 68 T CB 0.277 69.027 68.868 -0.197 0.000 1.017 68 T HN 0.342 nan 8.240 nan 0.000 0.443 69 F N 2.619 122.640 119.950 0.119 0.000 2.399 69 F HA 0.709 5.214 4.527 -0.036 0.000 0.334 69 F C 1.227 177.072 175.800 0.075 0.000 1.097 69 F CA -0.701 57.292 58.000 -0.013 0.000 1.076 69 F CB 1.553 40.514 39.000 -0.065 0.000 1.162 69 F HN 0.577 nan 8.300 nan 0.000 0.495 70 T N -0.544 114.199 114.554 0.315 0.000 2.812 70 T HA 0.958 5.287 4.350 -0.036 0.000 0.294 70 T C -1.069 173.870 174.700 0.397 0.000 1.159 70 T CA -0.965 61.295 62.100 0.266 0.000 1.008 70 T CB 1.920 70.877 68.868 0.148 0.000 1.289 70 T HN 0.956 nan 8.240 nan 0.000 0.514 71 A N 0.360 123.396 122.820 0.360 0.000 2.594 71 A HA 0.718 5.017 4.320 -0.036 0.000 0.295 71 A C -1.914 175.914 177.584 0.406 0.000 1.071 71 A CA -0.690 51.623 52.037 0.461 0.000 0.685 71 A CB 1.914 21.123 19.000 0.348 0.000 1.285 71 A HN 0.861 nan 8.150 nan 0.000 0.405 72 D N 1.479 122.157 120.400 0.464 0.000 2.440 72 D HA 0.336 4.955 4.640 -0.036 0.000 0.252 72 D C 1.251 177.689 176.300 0.230 0.000 1.180 72 D CA 0.444 54.624 54.000 0.299 0.000 0.894 72 D CB 1.478 42.459 40.800 0.302 0.000 1.111 72 D HN 0.578 nan 8.370 nan 0.000 0.544 73 T N -0.233 114.465 114.554 0.240 0.000 2.962 73 T HA -0.156 4.173 4.350 -0.036 0.000 0.270 73 T C 1.756 176.483 174.700 0.046 0.000 1.088 73 T CA 1.276 63.509 62.100 0.221 0.000 1.127 73 T CB -0.123 68.876 68.868 0.219 0.000 0.883 73 T HN 0.251 nan 8.240 nan 0.000 0.493 74 S N 1.813 117.533 115.700 0.035 0.000 2.481 74 S HA -0.025 4.424 4.470 -0.036 0.000 0.231 74 S C 1.942 176.512 174.600 -0.051 0.000 0.996 74 S CA 0.822 59.020 58.200 -0.002 0.000 0.942 74 S CB -0.548 62.660 63.200 0.014 0.000 0.768 74 S HN 0.752 nan 8.310 nan 0.000 0.520 75 S N -0.959 114.688 115.700 -0.090 0.000 2.733 75 S HA 0.378 4.826 4.470 -0.036 0.000 0.247 75 S C 0.360 174.760 174.600 -0.333 0.000 1.043 75 S CA 0.213 58.326 58.200 -0.145 0.000 1.066 75 S CB -0.114 63.048 63.200 -0.064 0.000 1.045 75 S HN 0.425 nan 8.310 nan 0.000 0.586 76 S N 1.194 116.554 115.700 -0.568 0.000 3.711 76 S HA -0.113 4.336 4.470 -0.036 0.000 0.374 76 S C -0.177 173.668 174.600 -1.259 0.000 0.969 76 S CA 0.978 58.301 58.200 -1.462 0.000 1.198 76 S CB -2.074 60.517 63.200 -1.015 0.000 0.903 76 S HN 0.804 nan 8.310 nan 0.000 0.493 77 T N 1.369 115.529 114.554 -0.657 0.000 2.848 77 T HA 0.734 5.063 4.350 -0.036 0.000 0.285 77 T C 0.029 174.695 174.700 -0.056 0.000 0.995 77 T CA 0.057 61.959 62.100 -0.330 0.000 0.970 77 T CB 1.917 70.583 68.868 -0.336 0.000 0.976 77 T HN 0.583 nan 8.240 nan 0.000 0.441 78 A N 2.697 125.508 122.820 -0.016 0.000 2.320 78 A HA 0.892 5.191 4.320 -0.036 0.000 0.334 78 A C -1.599 175.958 177.584 -0.044 0.000 1.147 78 A CA -0.647 51.512 52.037 0.203 0.000 0.820 78 A CB 0.718 19.956 19.000 0.397 0.000 1.218 78 A HN 0.788 nan 8.150 nan 0.000 0.482 79 Y N -0.281 120.221 120.300 0.338 0.000 2.545 79 Y HA 0.660 5.189 4.550 -0.035 0.000 0.348 79 Y C -0.110 175.745 175.900 -0.074 0.000 1.002 79 Y CA -0.767 57.435 58.100 0.171 0.000 1.039 79 Y CB 2.295 40.805 38.460 0.084 0.000 1.271 79 Y HN 0.716 nan 8.280 nan 0.000 0.467 80 M N 3.220 122.670 119.600 -0.250 0.000 2.197 80 M HA 0.426 4.884 4.480 -0.036 0.000 0.301 80 M C -1.483 174.618 176.300 -0.332 0.000 0.987 80 M CA -0.393 54.587 55.300 -0.534 0.000 0.921 80 M CB 1.810 33.689 32.600 -1.202 0.000 1.569 80 M HN 0.881 nan 8.290 nan 0.000 0.431 81 Q N 4.506 124.129 119.800 -0.294 0.000 2.241 81 Q HA 0.860 5.179 4.340 -0.036 0.000 0.262 81 Q C -2.002 173.843 176.000 -0.258 0.000 1.014 81 Q CA -0.758 54.913 55.803 -0.220 0.000 0.885 81 Q CB 1.941 30.585 28.738 -0.156 0.000 1.311 81 Q HN 0.894 nan 8.270 nan 0.000 0.461 82 L N 1.255 122.469 121.223 -0.016 0.000 2.643 82 L HA 0.433 4.752 4.340 -0.036 0.000 0.256 82 L C -0.998 175.878 176.870 0.010 0.000 0.931 82 L CA -0.632 54.208 54.840 -0.000 0.000 0.895 82 L CB 2.527 44.587 42.059 0.000 0.000 1.430 82 L HN 0.944 nan 8.230 nan 0.000 0.419 83 T N -3.299 111.268 114.554 0.023 0.000 2.841 83 T HA 0.307 4.635 4.350 -0.036 0.000 0.296 83 T C 0.901 175.625 174.700 0.040 0.000 1.166 83 T CA 0.028 62.142 62.100 0.023 0.000 1.007 83 T CB 1.674 70.549 68.868 0.011 0.000 1.253 83 T HN 0.631 nan 8.240 nan 0.000 0.511 84 S N 0.159 115.881 115.700 0.037 0.000 2.402 84 S HA -0.165 4.283 4.470 -0.036 0.000 0.233 84 S C 1.450 176.078 174.600 0.046 0.000 1.030 84 S CA 1.111 59.341 58.200 0.050 0.000 1.003 84 S CB -0.765 62.458 63.200 0.039 0.000 0.813 84 S HN 0.725 nan 8.310 nan 0.000 0.477 85 E N 1.501 121.716 120.200 0.025 0.000 2.333 85 E HA -0.083 4.245 4.350 -0.036 0.000 0.198 85 E C 0.960 177.584 176.600 0.039 0.000 1.007 85 E CA 0.782 57.183 56.400 0.001 0.000 0.845 85 E CB -0.358 29.331 29.700 -0.018 0.000 0.766 85 E HN 0.669 nan 8.360 nan 0.000 0.507 86 D N 0.317 120.769 120.400 0.087 0.000 2.348 86 D HA 0.011 4.629 4.640 -0.036 0.000 0.211 86 D C 0.230 176.669 176.300 0.233 0.000 0.998 86 D CA 0.180 54.286 54.000 0.177 0.000 0.873 86 D CB 0.206 41.090 40.800 0.139 0.000 0.925 86 D HN -0.101 nan 8.370 nan 0.000 0.524 87 S N 0.198 115.988 115.700 0.150 0.000 2.549 87 S HA 0.457 4.906 4.470 -0.036 0.000 0.286 87 S C 0.776 175.452 174.600 0.126 0.000 1.314 87 S CA 0.186 58.480 58.200 0.156 0.000 1.062 87 S CB 1.391 64.666 63.200 0.125 0.000 0.865 87 S HN 0.435 nan 8.310 nan 0.000 0.498 88 G N 0.996 109.873 108.800 0.129 0.000 2.345 88 G HA2 0.324 4.262 3.960 -0.036 0.000 0.285 88 G HA3 0.324 4.262 3.960 -0.036 0.000 0.285 88 G C -1.808 173.064 174.900 -0.047 0.000 1.297 88 G CA -0.744 44.349 45.100 -0.011 0.000 0.875 88 G HN 0.685 nan 8.290 nan 0.000 0.506 89 V N 0.544 120.324 119.914 -0.223 0.000 2.459 89 V HA 0.671 4.770 4.120 -0.036 0.000 0.295 89 V C -1.124 174.649 176.094 -0.535 0.000 1.029 89 V CA -0.579 61.561 62.300 -0.267 0.000 0.874 89 V CB 1.182 32.840 31.823 -0.275 0.000 0.985 89 V HN 0.594 nan 8.190 nan 0.000 0.438 90 Y N 3.676 123.811 120.300 -0.274 0.000 2.393 90 Y HA 0.704 5.233 4.550 -0.035 0.000 0.341 90 Y C -0.552 175.203 175.900 -0.242 0.000 0.988 90 Y CA -0.719 57.297 58.100 -0.140 0.000 1.078 90 Y CB 1.771 40.261 38.460 0.050 0.000 1.203 90 Y HN 0.535 nan 8.280 nan 0.000 0.453 91 Y N 1.210 121.647 120.300 0.229 0.000 2.499 91 Y HA 0.604 5.131 4.550 -0.038 0.000 0.347 91 Y C -0.025 175.700 175.900 -0.292 0.000 0.987 91 Y CA -1.479 56.645 58.100 0.040 0.000 1.044 91 Y CB 1.470 40.007 38.460 0.128 0.000 1.245 91 Y HN 0.732 nan 8.280 nan 0.000 0.461 92 c N 2.647 120.963 118.600 -0.473 0.000 2.470 92 c HA 1.023 5.571 4.570 -0.036 0.000 0.341 92 c C -0.590 173.008 174.090 -0.820 0.000 1.190 92 c CA -1.081 54.530 56.329 -1.197 0.000 1.904 92 c CB 0.175 41.670 42.510 -1.691 0.000 2.354 92 c HN 0.925 nan 8.230 nan 0.000 0.509 93 L N -1.283 119.387 121.223 -0.922 0.000 2.838 93 L HA 0.675 4.993 4.340 -0.036 0.000 0.266 93 L C -1.118 175.373 176.870 -0.631 0.000 1.040 93 L CA -0.618 53.716 54.840 -0.843 0.000 0.906 93 L CB 1.219 42.386 42.059 -1.487 0.000 1.501 93 L HN 0.732 nan 8.230 nan 0.000 0.407 94 H N -0.328 118.596 119.070 -0.243 0.000 2.573 94 H HA 0.828 5.363 4.556 -0.036 0.000 0.351 94 H C -0.560 174.725 175.328 -0.072 0.000 1.163 94 H CA -0.482 55.516 56.048 -0.084 0.000 1.205 94 H CB 2.351 32.171 29.762 0.097 0.000 1.605 94 H HN 0.991 nan 8.280 nan 0.000 0.525 95 G N 1.899 110.740 108.800 0.070 0.000 3.025 95 G HA2 0.343 4.282 3.960 -0.036 0.000 0.305 95 G HA3 0.343 4.282 3.960 -0.036 0.000 0.305 95 G C -0.929 173.894 174.900 -0.129 0.000 1.568 95 G CA -0.742 44.350 45.100 -0.013 0.000 0.916 95 G HN 0.735 nan 8.290 nan 0.000 0.502 96 N N -1.235 117.331 118.700 -0.223 0.000 3.277 96 N HA 0.329 5.047 4.740 -0.036 0.000 0.278 96 N C -0.044 175.248 175.510 -0.363 0.000 1.544 96 N CA -1.062 51.764 53.050 -0.373 0.000 0.869 96 N CB 0.749 39.068 38.487 -0.280 0.000 1.584 96 N HN -0.073 nan 8.380 nan 0.000 0.564 97 Y N -0.435 119.800 120.300 -0.108 0.000 2.571 97 Y HA 0.182 4.710 4.550 -0.036 0.000 0.294 97 Y C 0.078 175.918 175.900 -0.101 0.000 1.141 97 Y CA 0.224 58.277 58.100 -0.079 0.000 1.308 97 Y CB -0.339 38.092 38.460 -0.048 0.000 1.002 97 Y HN 0.433 nan 8.280 nan 0.000 0.551 101 D N -0.999 119.551 120.400 0.250 0.000 2.822 101 D HA 0.325 4.944 4.640 -0.036 0.000 0.327 101 D C 0.225 176.711 176.300 0.309 0.000 1.577 101 D CA -0.043 54.097 54.000 0.233 0.000 0.785 101 D CB 0.222 41.111 40.800 0.150 0.000 1.199 101 D HN 0.989 nan 8.370 nan 0.000 0.443 102 G N -0.075 108.903 108.800 0.297 0.000 2.527 102 G HA2 0.361 4.300 3.960 -0.036 0.000 0.248 102 G HA3 0.361 4.300 3.960 -0.036 0.000 0.248 102 G C -0.814 174.256 174.900 0.283 0.000 1.231 102 G CA -0.469 44.787 45.100 0.260 0.000 0.838 102 G HN 0.055 nan 8.290 nan 0.000 0.570 103 W N -0.171 121.084 121.300 -0.076 0.000 2.639 103 W HA 0.595 5.237 4.660 -0.031 0.000 0.347 103 W C 0.708 177.172 176.519 -0.092 0.000 1.067 103 W CA -0.482 56.789 57.345 -0.125 0.000 1.218 103 W CB 1.400 30.755 29.460 -0.175 0.000 1.393 103 W HN 0.795 nan 8.180 nan 0.000 0.557 104 G N 1.266 110.127 108.800 0.101 0.000 2.651 104 G HA2 0.142 4.081 3.960 -0.036 0.000 0.260 104 G HA3 0.142 4.081 3.960 -0.036 0.000 0.260 104 G C 0.701 175.734 174.900 0.222 0.000 1.216 104 G CA -0.368 44.777 45.100 0.075 0.000 0.913 104 G HN 0.548 nan 8.290 nan 0.000 0.535 105 Q N -0.059 119.834 119.800 0.155 0.000 2.436 105 Q HA 0.194 4.512 4.340 -0.036 0.000 0.209 105 Q C 0.866 177.009 176.000 0.238 0.000 0.965 105 Q CA 1.009 56.918 55.803 0.177 0.000 0.910 105 Q CB -0.404 28.388 28.738 0.090 0.000 0.980 105 Q HN 1.801 nan 8.270 nan 0.000 0.491 106 G N 0.205 109.133 108.800 0.215 0.000 2.721 106 G HA2 -0.149 3.789 3.960 -0.036 0.000 0.686 106 G HA3 -0.149 3.789 3.960 -0.036 0.000 0.686 106 G C -0.893 173.977 174.900 -0.051 0.000 1.236 106 G CA -0.210 44.851 45.100 -0.064 0.000 0.786 106 G HN 0.221 nan 8.290 nan 0.000 0.616 107 T N 1.995 116.508 114.554 -0.068 0.000 2.841 107 T HA 0.653 4.981 4.350 -0.036 0.000 0.285 107 T C 0.300 175.026 174.700 0.042 0.000 0.991 107 T CA -0.132 61.983 62.100 0.025 0.000 0.966 107 T CB 1.614 70.537 68.868 0.093 0.000 0.962 107 T HN 0.767 nan 8.240 nan 0.000 0.438 108 T N 3.886 118.457 114.554 0.029 0.000 2.817 108 T HA 0.518 4.847 4.350 -0.036 0.000 0.293 108 T C -0.504 174.243 174.700 0.078 0.000 0.964 108 T CA -0.428 61.698 62.100 0.043 0.000 1.085 108 T CB 0.441 69.313 68.868 0.007 0.000 0.921 108 T HN 0.330 nan 8.240 nan 0.000 0.502 109 L N 3.820 125.125 121.223 0.137 0.000 2.356 109 L HA 0.640 4.959 4.340 -0.036 0.000 0.277 109 L C -0.505 176.438 176.870 0.120 0.000 0.996 109 L CA -0.039 54.877 54.840 0.126 0.000 0.822 109 L CB 2.007 44.167 42.059 0.169 0.000 1.256 109 L HN 0.545 nan 8.230 nan 0.000 0.413 110 T N 4.539 119.147 114.554 0.090 0.000 2.812 110 T HA 0.605 4.934 4.350 -0.036 0.000 0.282 110 T C -0.917 173.864 174.700 0.135 0.000 0.990 110 T CA -0.369 61.799 62.100 0.114 0.000 0.960 110 T CB 1.461 70.372 68.868 0.071 0.000 0.948 110 T HN 0.349 nan 8.240 nan 0.000 0.438 111 V N 3.245 123.247 119.914 0.147 0.000 2.350 111 V HA 0.796 4.895 4.120 -0.036 0.000 0.285 111 V C -0.050 176.133 176.094 0.148 0.000 1.014 111 V CA -0.393 61.983 62.300 0.125 0.000 0.831 111 V CB 1.208 33.084 31.823 0.089 0.000 1.000 111 V HN 0.926 nan 8.190 nan 0.000 0.433 112 S N 2.729 118.527 115.700 0.164 0.000 2.567 112 S HA 0.390 4.838 4.470 -0.036 0.000 0.270 112 S C 0.684 175.318 174.600 0.056 0.000 1.152 112 S CA 0.179 58.453 58.200 0.124 0.000 0.835 112 S CB 2.127 65.469 63.200 0.236 0.000 1.115 112 S HN 0.876 nan 8.310 nan 0.000 0.459 113 S N 1.710 117.389 115.700 -0.034 0.000 2.548 113 S HA 0.456 4.905 4.470 -0.036 0.000 0.215 113 S C 0.923 175.446 174.600 -0.129 0.000 0.976 113 S CA 0.290 58.458 58.200 -0.052 0.000 0.908 113 S CB -0.282 62.886 63.200 -0.053 0.000 0.781 113 S HN 1.211 nan 8.310 nan 0.000 0.519 114 A N 2.779 125.416 122.820 -0.305 0.000 2.520 114 A HA 0.367 4.666 4.320 -0.036 0.000 0.235 114 A C 0.494 177.869 177.584 -0.348 0.000 1.065 114 A CA -0.396 51.308 52.037 -0.555 0.000 0.764 114 A CB 0.079 18.280 19.000 -1.332 0.000 1.002 114 A HN 0.662 nan 8.150 nan 0.000 0.502 115 K N 1.162 121.443 120.400 -0.198 0.000 2.098 115 K HA 0.488 4.786 4.320 -0.036 0.000 0.258 115 K C -0.590 176.132 176.600 0.203 0.000 0.973 115 K CA -0.520 55.785 56.287 0.029 0.000 0.898 115 K CB 0.617 33.129 32.500 0.019 0.000 1.057 115 K HN 0.429 nan 8.250 nan 0.000 0.447 116 T N 2.343 117.069 114.554 0.287 0.000 2.871 116 T HA 0.059 4.388 4.350 -0.036 0.000 0.296 116 T C -0.495 174.376 174.700 0.285 0.000 0.998 116 T CA 0.303 62.614 62.100 0.352 0.000 1.162 116 T CB 0.064 69.064 68.868 0.220 0.000 0.947 116 T HN 0.559 nan 8.240 nan 0.000 0.536 117 T N 6.577 121.351 114.554 0.365 0.000 2.921 117 T HA 0.448 4.777 4.350 -0.036 0.000 0.297 117 T C -2.637 172.210 174.700 0.245 0.000 1.013 117 T CA -1.253 60.998 62.100 0.251 0.000 0.990 117 T CB 2.091 71.070 68.868 0.186 0.000 1.023 117 T HN 0.302 nan 8.240 nan 0.000 0.447 118 P HA 0.297 nan 4.420 nan 0.000 0.274 118 P C -2.741 174.555 177.300 -0.006 0.000 1.231 118 P CA -1.592 61.568 63.100 0.101 0.000 0.790 118 P CB -0.039 31.720 31.700 0.099 0.000 0.951 119 P HA 0.141 nan 4.420 nan 0.000 0.281 119 P C -0.396 176.833 177.300 -0.119 0.000 1.249 119 P CA -0.175 62.882 63.100 -0.071 0.000 0.810 119 P CB 0.703 32.273 31.700 -0.216 0.000 1.008 120 S N 0.618 116.226 115.700 -0.152 0.000 2.562 120 S HA 0.352 4.800 4.470 -0.036 0.000 0.275 120 S C -0.038 174.235 174.600 -0.544 0.000 1.281 120 S CA -0.511 57.471 58.200 -0.363 0.000 1.045 120 S CB 0.520 63.476 63.200 -0.406 0.000 0.962 120 S HN 0.217 nan 8.310 nan 0.000 0.503 121 V N 4.595 124.160 119.914 -0.583 0.000 2.407 121 V HA 0.408 4.507 4.120 -0.036 0.000 0.291 121 V C -1.443 174.408 176.094 -0.404 0.000 1.018 121 V CA -0.682 61.367 62.300 -0.417 0.000 0.842 121 V CB 0.450 32.136 31.823 -0.229 0.000 0.996 121 V HN 0.766 nan 8.190 nan 0.000 0.426 122 Y N 6.118 126.430 120.300 0.020 0.000 2.377 122 Y HA 0.599 5.127 4.550 -0.037 0.000 0.339 122 Y C -2.193 173.735 175.900 0.048 0.000 1.011 122 Y CA -3.285 54.836 58.100 0.034 0.000 1.093 122 Y CB 1.875 40.360 38.460 0.041 0.000 1.201 122 Y HN 0.400 nan 8.280 nan 0.000 0.455 123 P HA 0.291 nan 4.420 nan 0.000 0.284 123 P C -1.054 176.343 177.300 0.162 0.000 1.253 123 P CA -0.213 62.993 63.100 0.176 0.000 0.800 123 P CB 1.563 33.362 31.700 0.164 0.000 0.961 124 L N 2.382 123.693 121.223 0.146 0.000 2.319 124 L HA 0.711 5.030 4.340 -0.036 0.000 0.281 124 L C 0.219 177.110 176.870 0.036 0.000 1.005 124 L CA -0.624 54.273 54.840 0.095 0.000 0.828 124 L CB 1.618 43.736 42.059 0.098 0.000 1.227 124 L HN 0.412 nan 8.230 nan 0.000 0.415 125 A N 4.755 127.601 122.820 0.043 0.000 2.435 125 A HA 0.936 5.234 4.320 -0.036 0.000 0.304 125 A C -2.506 175.108 177.584 0.050 0.000 1.064 125 A CA -1.218 50.832 52.037 0.022 0.000 0.727 125 A CB 1.210 20.317 19.000 0.179 0.000 1.284 125 A HN 0.513 nan 8.150 nan 0.000 0.415 126 P HA 0.297 nan 4.420 nan 0.000 0.269 126 P C 0.490 177.844 177.300 0.090 0.000 1.215 126 P CA 0.188 63.325 63.100 0.062 0.000 0.780 126 P CB 0.499 32.239 31.700 0.068 0.000 0.898 127 G N 0.861 109.698 108.800 0.061 0.000 2.554 127 G HA2 0.076 4.015 3.960 -0.036 0.000 0.238 127 G HA3 0.076 4.015 3.960 -0.036 0.000 0.238 127 G C 1.030 175.968 174.900 0.065 0.000 1.259 127 G CA -0.417 44.717 45.100 0.056 0.000 0.843 127 G HN 0.477 nan 8.290 nan 0.000 0.582 128 S N 1.092 116.826 115.700 0.057 0.000 2.465 128 S HA -0.100 4.349 4.470 -0.036 0.000 0.241 128 S C 2.300 176.924 174.600 0.040 0.000 1.000 128 S CA 1.122 59.352 58.200 0.051 0.000 0.964 128 S CB 0.024 63.247 63.200 0.038 0.000 0.763 128 S HN 0.843 nan 8.310 nan 0.000 0.512 129 A N 0.622 123.463 122.820 0.035 0.000 2.308 129 A HA 0.684 4.983 4.320 -0.036 0.000 0.217 129 A C 1.114 178.716 177.584 0.030 0.000 1.216 129 A CA 0.264 52.317 52.037 0.028 0.000 0.864 129 A CB -0.267 18.745 19.000 0.021 0.000 0.902 129 A HN 0.456 nan 8.150 nan 0.000 0.499 134 T N 1.481 116.058 114.554 0.038 0.000 2.870 134 T HA 0.459 4.787 4.350 -0.036 0.000 0.300 134 T C 0.108 174.828 174.700 0.033 0.000 0.989 134 T CA -0.080 62.046 62.100 0.044 0.000 1.139 134 T CB 0.620 69.517 68.868 0.048 0.000 0.920 134 T HN 0.543 nan 8.240 nan 0.000 0.537 135 N N 1.527 120.247 118.700 0.033 0.000 2.992 135 N HA 0.313 5.031 4.740 -0.036 0.000 0.338 135 N C 1.625 177.150 175.510 0.025 0.000 1.376 135 N CA -0.294 52.770 53.050 0.024 0.000 0.778 135 N CB 0.806 39.304 38.487 0.018 0.000 1.232 135 N HN 0.735 nan 8.380 nan 0.000 0.581 136 S N -0.659 115.052 115.700 0.018 0.000 2.425 136 S HA 0.163 4.611 4.470 -0.036 0.000 0.225 136 S C 0.773 175.383 174.600 0.017 0.000 1.024 136 S CA 0.634 58.844 58.200 0.017 0.000 0.951 136 S CB 0.138 63.344 63.200 0.011 0.000 0.796 136 S HN 0.352 nan 8.310 nan 0.000 0.498 137 M N 1.571 121.178 119.600 0.012 0.000 2.535 137 M HA 0.601 5.060 4.480 -0.036 0.000 0.314 137 M C -1.085 175.216 176.300 0.002 0.000 1.153 137 M CA -0.744 54.558 55.300 0.003 0.000 0.924 137 M CB 1.932 34.526 32.600 -0.011 0.000 1.710 137 M HN 0.078 nan 8.290 nan 0.000 0.451 138 V N 1.880 121.787 119.914 -0.012 0.000 2.604 138 V HA 0.679 4.778 4.120 -0.036 0.000 0.305 138 V C -0.759 175.262 176.094 -0.121 0.000 1.043 138 V CA -0.060 62.220 62.300 -0.034 0.000 0.888 138 V CB 2.219 34.059 31.823 0.029 0.000 0.995 138 V HN 0.954 nan 8.190 nan 0.000 0.429 139 T N 8.055 122.527 114.554 -0.136 0.000 2.797 139 T HA 0.681 5.010 4.350 -0.036 0.000 0.279 139 T C -0.470 174.079 174.700 -0.252 0.000 0.991 139 T CA -0.213 61.778 62.100 -0.180 0.000 0.979 139 T CB 1.096 69.908 68.868 -0.093 0.000 0.943 139 T HN 0.564 nan 8.240 nan 0.000 0.444 140 L N 1.390 122.402 121.223 -0.351 0.000 2.257 140 L HA 0.992 5.311 4.340 -0.036 0.000 0.257 140 L C 0.551 177.289 176.870 -0.220 0.000 1.033 140 L CA -1.053 53.571 54.840 -0.360 0.000 0.835 140 L CB 2.189 43.902 42.059 -0.577 0.000 1.398 140 L HN 0.823 nan 8.230 nan 0.000 0.429 141 G N -1.008 107.802 108.800 0.016 0.000 2.548 141 G HA2 0.552 4.490 3.960 -0.036 0.000 0.301 141 G HA3 0.552 4.490 3.960 -0.036 0.000 0.301 141 G C -2.310 172.869 174.900 0.464 0.000 1.349 141 G CA -0.330 44.946 45.100 0.294 0.000 0.792 141 G HN 0.583 nan 8.290 nan 0.000 0.481 142 c N -0.508 118.347 118.600 0.425 0.000 2.609 142 c HA 0.704 5.253 4.570 -0.036 0.000 0.313 142 c C -0.778 173.417 174.090 0.174 0.000 1.175 142 c CA -0.579 55.875 56.329 0.207 0.000 1.434 142 c CB 0.949 43.443 42.510 -0.027 0.000 2.005 142 c HN 0.799 nan 8.230 nan 0.000 0.471 143 L N 4.498 125.816 121.223 0.159 0.000 2.287 143 L HA 0.724 5.042 4.340 -0.036 0.000 0.287 143 L C -0.670 176.258 176.870 0.096 0.000 1.022 143 L CA 0.112 55.055 54.840 0.173 0.000 0.814 143 L CB 1.314 43.525 42.059 0.255 0.000 1.217 143 L HN 0.499 nan 8.230 nan 0.000 0.420 144 V N 5.863 125.829 119.914 0.086 0.000 2.275 144 V HA 0.444 4.542 4.120 -0.036 0.000 0.272 144 V C 0.037 176.234 176.094 0.172 0.000 1.028 144 V CA -0.621 61.695 62.300 0.027 0.000 0.810 144 V CB 0.653 32.455 31.823 -0.035 0.000 1.043 144 V HN 0.754 nan 8.190 nan 0.000 0.453 145 K N 2.864 123.336 120.400 0.121 0.000 2.259 145 K HA 0.656 4.955 4.320 -0.036 0.000 0.249 145 K C 0.766 177.463 176.600 0.161 0.000 0.942 145 K CA 0.098 56.494 56.287 0.183 0.000 0.816 145 K CB 1.771 34.399 32.500 0.214 0.000 1.155 145 K HN 0.825 nan 8.250 nan 0.000 0.428 146 G N 2.852 111.729 108.800 0.128 0.000 2.272 146 G HA2 -0.272 3.666 3.960 -0.036 0.000 0.280 146 G HA3 -0.272 3.666 3.960 -0.036 0.000 0.280 146 G C -0.704 174.267 174.900 0.117 0.000 1.067 146 G CA 0.975 46.123 45.100 0.079 0.000 0.902 146 G HN 0.642 nan 8.290 nan 0.000 0.500 147 Y N -2.124 118.209 120.300 0.055 0.000 2.602 147 Y HA 0.894 5.422 4.550 -0.037 0.000 0.330 147 Y C -0.405 175.661 175.900 0.278 0.000 1.114 147 Y CA -3.051 55.050 58.100 0.002 0.000 1.182 147 Y CB 1.487 39.755 38.460 -0.319 0.000 1.305 147 Y HN 0.572 nan 8.280 nan 0.000 0.502 148 F N 2.693 122.802 119.950 0.265 0.000 2.680 148 F HA 0.552 5.058 4.527 -0.034 0.000 0.315 148 F C -3.112 172.959 175.800 0.451 0.000 1.099 148 F CA -1.824 56.388 58.000 0.354 0.000 1.033 148 F CB 1.995 41.097 39.000 0.170 0.000 1.285 148 F HN 0.481 nan 8.300 nan 0.000 0.457 149 P HA 0.272 nan 4.420 nan 0.000 0.332 149 P C -0.980 176.265 177.300 -0.092 0.000 1.298 149 P CA -0.193 62.411 63.100 -0.826 0.000 0.755 149 P CB 1.223 32.289 31.700 -1.056 0.000 1.465 150 E N 0.102 120.109 120.200 -0.321 0.000 2.374 150 E HA 0.295 4.624 4.350 -0.036 0.000 0.260 150 E C -1.702 174.844 176.600 -0.091 0.000 1.101 150 E CA -0.934 55.337 56.400 -0.216 0.000 0.907 150 E CB 0.011 29.453 29.700 -0.431 0.000 1.014 150 E HN 0.448 nan 8.360 nan 0.000 0.427 151 P HA 0.417 nan 4.420 nan 0.000 0.310 151 P C -1.079 176.225 177.300 0.007 0.000 1.292 151 P CA -0.598 62.494 63.100 -0.015 0.000 0.861 151 P CB 1.425 33.097 31.700 -0.048 0.000 1.337 152 V N -3.687 116.168 119.914 -0.098 0.000 2.914 152 V HA 0.841 4.939 4.120 -0.036 0.000 0.314 152 V C -0.382 175.634 176.094 -0.131 0.000 1.084 152 V CA -0.747 61.442 62.300 -0.185 0.000 0.963 152 V CB 1.182 32.691 31.823 -0.524 0.000 1.025 152 V HN 0.779 nan 8.190 nan 0.000 0.432 153 T N 0.381 114.863 114.554 -0.120 0.000 2.792 153 T HA 0.845 5.174 4.350 -0.036 0.000 0.280 153 T C -0.424 174.201 174.700 -0.125 0.000 0.990 153 T CA -0.562 61.480 62.100 -0.096 0.000 0.960 153 T CB 1.331 70.154 68.868 -0.075 0.000 0.939 153 T HN 0.843 nan 8.240 nan 0.000 0.439 162 S N -0.601 115.117 115.700 0.030 0.000 3.561 162 S HA -0.150 4.299 4.470 -0.036 0.000 0.318 162 S C 1.307 175.918 174.600 0.018 0.000 1.181 162 S CA 1.877 60.082 58.200 0.008 0.000 0.916 162 S CB -1.368 61.837 63.200 0.009 0.000 0.966 162 S HN 1.130 nan 8.310 nan 0.000 0.550 163 G N -0.315 108.510 108.800 0.042 0.000 2.232 163 G HA2 -0.338 3.601 3.960 -0.036 0.000 0.226 163 G HA3 -0.338 3.601 3.960 -0.036 0.000 0.226 163 G C 1.037 175.966 174.900 0.048 0.000 0.996 163 G CA 0.945 46.070 45.100 0.043 0.000 0.626 163 G HN 1.641 nan 8.290 nan 0.000 0.509 164 S N -0.090 115.640 115.700 0.051 0.000 2.400 164 S HA 0.133 4.582 4.470 -0.036 0.000 0.232 164 S C 1.300 175.926 174.600 0.044 0.000 1.025 164 S CA 1.186 59.411 58.200 0.042 0.000 0.993 164 S CB -0.147 63.079 63.200 0.043 0.000 0.808 164 S HN 0.645 nan 8.310 nan 0.000 0.478 165 L N 2.925 124.192 121.223 0.074 0.000 2.358 165 L HA 0.311 4.630 4.340 -0.036 0.000 0.274 165 L C 1.279 178.177 176.870 0.047 0.000 1.136 165 L CA -0.310 54.561 54.840 0.052 0.000 0.970 165 L CB 0.657 42.764 42.059 0.079 0.000 1.314 165 L HN 0.426 nan 8.230 nan 0.000 0.427 166 S N -0.671 115.034 115.700 0.008 0.000 2.444 166 S HA 0.035 4.483 4.470 -0.036 0.000 0.223 166 S C 0.993 175.558 174.600 -0.058 0.000 1.054 166 S CA 0.099 58.295 58.200 -0.005 0.000 0.947 166 S CB -0.004 63.192 63.200 -0.007 0.000 0.850 166 S HN 0.542 nan 8.310 nan 0.000 0.527 167 S N 1.205 116.863 115.700 -0.070 0.000 2.593 167 S HA 0.587 5.035 4.470 -0.036 0.000 0.269 167 S C 0.914 175.420 174.600 -0.157 0.000 1.334 167 S CA -0.189 57.948 58.200 -0.105 0.000 1.015 167 S CB -0.090 63.066 63.200 -0.075 0.000 0.912 167 S HN 1.774 nan 8.310 nan 0.000 0.541 172 H N 1.787 120.775 119.070 -0.137 0.000 2.906 172 H HA 0.516 5.051 4.556 -0.036 0.000 0.324 172 H C -0.712 174.432 175.328 -0.306 0.000 0.973 172 H CA -0.365 55.507 56.048 -0.294 0.000 1.321 172 H CB 2.203 31.718 29.762 -0.412 0.000 1.535 172 H HN 0.584 nan 8.280 nan 0.000 0.518 173 T N 5.193 119.658 114.554 -0.148 0.000 2.756 173 T HA 0.301 4.630 4.350 -0.036 0.000 0.290 173 T C 0.290 174.899 174.700 -0.152 0.000 0.985 173 T CA -0.488 61.596 62.100 -0.028 0.000 0.955 173 T CB -0.021 68.879 68.868 0.053 0.000 0.930 173 T HN 0.158 nan 8.240 nan 0.000 0.451 174 F N 3.683 123.705 119.950 0.120 0.000 2.382 174 F HA 0.391 4.919 4.527 0.001 0.000 0.331 174 F C -1.704 174.149 175.800 0.088 0.000 1.121 174 F CA -2.453 55.602 58.000 0.092 0.000 1.183 174 F CB -0.103 38.946 39.000 0.081 0.000 1.207 174 F HN 0.324 nan 8.300 nan 0.000 0.555 175 P HA 0.160 nan 4.420 nan 0.000 0.268 175 P C -0.900 176.520 177.300 0.199 0.000 1.205 175 P CA -0.211 62.993 63.100 0.174 0.000 0.771 175 P CB 0.520 32.306 31.700 0.143 0.000 0.858 176 A N 2.802 125.730 122.820 0.181 0.000 2.386 176 A HA 0.394 4.693 4.320 -0.036 0.000 0.248 176 A C -0.225 177.491 177.584 0.221 0.000 1.082 176 A CA -0.085 52.084 52.037 0.220 0.000 0.789 176 A CB 0.107 19.240 19.000 0.221 0.000 1.025 176 A HN 0.379 nan 8.150 nan 0.000 0.490 177 V N 2.405 122.443 119.914 0.208 0.000 2.555 177 V HA 0.440 4.539 4.120 -0.036 0.000 0.302 177 V C -0.353 175.810 176.094 0.116 0.000 1.038 177 V CA -0.589 61.802 62.300 0.153 0.000 0.887 177 V CB 1.375 33.252 31.823 0.090 0.000 0.991 177 V HN 0.840 nan 8.190 nan 0.000 0.434 178 L N 3.803 125.052 121.223 0.043 0.000 2.334 178 L HA 0.762 5.080 4.340 -0.036 0.000 0.275 178 L C -0.456 176.339 176.870 -0.124 0.000 1.036 178 L CA 0.377 55.111 54.840 -0.177 0.000 0.807 178 L CB 1.494 43.390 42.059 -0.271 0.000 1.231 178 L HN 0.884 nan 8.230 nan 0.000 0.438 179 Q N 3.274 122.973 119.800 -0.169 0.000 2.518 179 Q HA 0.469 4.787 4.340 -0.036 0.000 0.254 179 Q C -0.987 174.939 176.000 -0.124 0.000 0.962 179 Q CA -0.189 55.550 55.803 -0.108 0.000 0.982 179 Q CB 1.380 30.081 28.738 -0.061 0.000 1.516 179 Q HN 0.963 nan 8.270 nan 0.000 0.426 184 L N 0.724 121.780 121.223 -0.279 0.000 2.401 184 L HA 0.475 4.794 4.340 -0.036 0.000 0.266 184 L C -0.971 175.690 176.870 -0.350 0.000 0.991 184 L CA -0.930 53.775 54.840 -0.224 0.000 0.818 184 L CB 1.874 43.866 42.059 -0.113 0.000 1.321 184 L HN -0.191 nan 8.230 nan 0.000 0.413 185 Y N 0.488 120.599 120.300 -0.315 0.000 2.352 185 Y HA 0.551 5.080 4.550 -0.034 0.000 0.326 185 Y C 0.375 176.006 175.900 -0.449 0.000 1.166 185 Y CA -0.322 57.465 58.100 -0.521 0.000 1.182 185 Y CB 2.048 39.870 38.460 -1.064 0.000 1.216 185 Y HN 0.374 nan 8.280 nan 0.000 0.474 186 T N 4.606 119.183 114.554 0.038 0.000 2.916 186 T HA 0.612 4.940 4.350 -0.036 0.000 0.298 186 T C -1.454 173.393 174.700 0.245 0.000 1.031 186 T CA -0.697 61.504 62.100 0.168 0.000 0.993 186 T CB 1.187 70.123 68.868 0.114 0.000 1.045 186 T HN 0.598 nan 8.240 nan 0.000 0.454 187 L N 2.149 123.554 121.223 0.303 0.000 2.415 187 L HA 0.933 5.252 4.340 -0.036 0.000 0.256 187 L C -1.032 175.970 176.870 0.220 0.000 1.010 187 L CA -0.549 54.449 54.840 0.264 0.000 0.826 187 L CB 2.184 44.418 42.059 0.292 0.000 1.405 187 L HN 0.788 nan 8.230 nan 0.000 0.410 188 S N 1.073 116.926 115.700 0.255 0.000 2.569 188 S HA 0.797 5.245 4.470 -0.036 0.000 0.280 188 S C -0.981 173.874 174.600 0.425 0.000 1.111 188 S CA -0.609 57.754 58.200 0.271 0.000 0.887 188 S CB 1.792 65.095 63.200 0.173 0.000 1.095 188 S HN 0.778 nan 8.310 nan 0.000 0.476 189 S N 0.879 116.826 115.700 0.412 0.000 2.548 189 S HA 0.776 5.224 4.470 -0.036 0.000 0.276 189 S C -0.810 174.095 174.600 0.509 0.000 1.129 189 S CA -0.387 58.102 58.200 0.482 0.000 0.931 189 S CB 1.310 64.791 63.200 0.468 0.000 1.068 189 S HN 1.464 nan 8.310 nan 0.000 0.480 190 S N 2.616 118.529 115.700 0.354 0.000 2.568 190 S HA 0.878 5.326 4.470 -0.036 0.000 0.302 190 S C -0.889 173.542 174.600 -0.282 0.000 1.082 190 S CA -0.721 57.537 58.200 0.097 0.000 1.009 190 S CB 1.592 64.914 63.200 0.203 0.000 1.069 190 S HN 1.111 nan 8.310 nan 0.000 0.500 191 V N 1.444 121.001 119.914 -0.595 0.000 2.888 191 V HA 0.765 4.863 4.120 -0.036 0.000 0.309 191 V C -1.245 174.561 176.094 -0.480 0.000 1.114 191 V CA -0.109 61.730 62.300 -0.767 0.000 0.940 191 V CB 2.284 33.215 31.823 -1.487 0.000 1.021 191 V HN 1.159 nan 8.190 nan 0.000 0.426 192 T N 5.842 120.195 114.554 -0.336 0.000 2.841 192 T HA 0.744 5.072 4.350 -0.036 0.000 0.285 192 T C -0.616 173.979 174.700 -0.175 0.000 0.991 192 T CA -0.313 61.656 62.100 -0.218 0.000 0.966 192 T CB 1.404 70.195 68.868 -0.129 0.000 0.962 192 T HN 1.198 nan 8.240 nan 0.000 0.438 193 V N 0.922 120.755 119.914 -0.136 0.000 3.160 193 V HA 0.814 4.913 4.120 -0.036 0.000 0.310 193 V C -3.179 172.901 176.094 -0.023 0.000 1.181 193 V CA -3.408 58.849 62.300 -0.073 0.000 1.047 193 V CB 1.632 33.420 31.823 -0.057 0.000 1.068 193 V HN 0.473 nan 8.190 nan 0.000 0.441 194 P HA 0.246 nan 4.420 nan 0.000 0.268 194 P C 0.826 178.162 177.300 0.059 0.000 1.204 194 P CA 0.404 63.518 63.100 0.024 0.000 0.768 194 P CB 0.870 32.584 31.700 0.023 0.000 0.842 195 S N 0.843 116.579 115.700 0.060 0.000 2.387 195 S HA -0.142 4.306 4.470 -0.036 0.000 0.230 195 S C 1.146 175.812 174.600 0.109 0.000 1.035 195 S CA 1.552 59.810 58.200 0.097 0.000 1.014 195 S CB -0.639 62.604 63.200 0.072 0.000 0.836 195 S HN 0.748 nan 8.310 nan 0.000 0.466 203 S N 0.846 116.429 115.700 -0.193 0.000 2.374 203 S HA -0.128 4.321 4.470 -0.036 0.000 0.227 203 S C 0.710 175.297 174.600 -0.021 0.000 1.037 203 S CA 0.995 59.147 58.200 -0.082 0.000 1.024 203 S CB -0.322 62.855 63.200 -0.037 0.000 0.861 203 S HN 0.512 nan 8.310 nan 0.000 0.456 204 E N 2.109 122.332 120.200 0.039 0.000 2.158 204 E HA 0.370 4.698 4.350 -0.036 0.000 0.271 204 E C -0.423 176.277 176.600 0.166 0.000 0.911 204 E CA -0.463 55.989 56.400 0.087 0.000 0.767 204 E CB 1.653 31.410 29.700 0.096 0.000 1.120 204 E HN 0.505 nan 8.360 nan 0.000 0.405 205 T N -0.772 113.868 114.554 0.143 0.000 2.930 205 T HA 0.242 4.570 4.350 -0.036 0.000 0.306 205 T C 0.125 174.976 174.700 0.252 0.000 1.045 205 T CA -0.607 61.615 62.100 0.204 0.000 1.134 205 T CB 0.585 69.534 68.868 0.135 0.000 0.961 205 T HN 0.107 nan 8.240 nan 0.000 0.545 206 V N 3.322 123.433 119.914 0.328 0.000 2.531 206 V HA 0.589 4.687 4.120 -0.036 0.000 0.301 206 V C -0.037 176.243 176.094 0.311 0.000 1.034 206 V CA -0.729 61.747 62.300 0.294 0.000 0.865 206 V CB 2.108 34.044 31.823 0.189 0.000 0.995 206 V HN 1.203 nan 8.190 nan 0.000 0.424 207 T N 3.270 117.997 114.554 0.289 0.000 2.916 207 T HA 0.417 4.746 4.350 -0.036 0.000 0.298 207 T C -0.389 174.296 174.700 -0.025 0.000 1.031 207 T CA -0.484 61.702 62.100 0.143 0.000 0.993 207 T CB 1.402 70.312 68.868 0.071 0.000 1.045 207 T HN 0.959 nan 8.240 nan 0.000 0.454 208 c N 2.641 121.012 118.600 -0.382 0.000 2.341 208 c HA 0.773 5.321 4.570 -0.036 0.000 0.338 208 c C -0.159 173.638 174.090 -0.488 0.000 1.257 208 c CA -1.150 54.617 56.329 -0.938 0.000 1.883 208 c CB -0.860 40.721 42.510 -1.547 0.000 2.334 208 c HN 0.902 nan 8.230 nan 0.000 0.524 209 N N 1.895 120.338 118.700 -0.429 0.000 2.444 209 N HA 0.580 5.298 4.740 -0.036 0.000 0.262 209 N C -1.113 174.242 175.510 -0.257 0.000 0.974 209 N CA -0.501 52.396 53.050 -0.254 0.000 0.933 209 N CB 1.776 40.163 38.487 -0.167 0.000 1.137 209 N HN 0.634 nan 8.380 nan 0.000 0.498 210 V N 1.203 120.987 119.914 -0.217 0.000 2.409 210 V HA 0.787 4.885 4.120 -0.036 0.000 0.291 210 V C -0.174 175.832 176.094 -0.147 0.000 1.020 210 V CA -0.802 61.377 62.300 -0.202 0.000 0.848 210 V CB 1.061 32.751 31.823 -0.222 0.000 0.990 210 V HN 0.790 nan 8.190 nan 0.000 0.430 211 A N 3.232 125.976 122.820 -0.126 0.000 2.350 211 A HA 0.734 5.033 4.320 -0.036 0.000 0.324 211 A C -0.634 176.925 177.584 -0.041 0.000 1.118 211 A CA -0.527 51.464 52.037 -0.077 0.000 0.783 211 A CB 0.960 19.918 19.000 -0.070 0.000 1.236 211 A HN 0.979 nan 8.150 nan 0.000 0.457 212 H N 3.733 122.721 119.070 -0.137 0.000 2.854 212 H HA 0.275 4.808 4.556 -0.037 0.000 0.275 212 H C -2.294 172.988 175.328 -0.076 0.000 1.198 212 H CA -1.902 54.066 56.048 -0.134 0.000 1.489 212 H CB 1.619 31.305 29.762 -0.127 0.000 1.519 212 H HN 0.381 nan 8.280 nan 0.000 0.503 213 P HA -0.197 nan 4.420 nan 0.000 0.216 213 P C 1.456 178.591 177.300 -0.276 0.000 1.157 213 P CA 2.073 65.057 63.100 -0.194 0.000 0.880 213 P CB 0.200 31.814 31.700 -0.144 0.000 0.791 214 A N -0.204 122.328 122.820 -0.481 0.000 1.986 214 A HA -0.209 4.090 4.320 -0.036 0.000 0.220 214 A C 2.133 179.558 177.584 -0.266 0.000 1.171 214 A CA 2.478 54.281 52.037 -0.390 0.000 0.640 214 A CB -1.409 17.324 19.000 -0.446 0.000 0.811 214 A HN 0.386 nan 8.150 nan 0.000 0.451 215 S N -2.551 112.968 115.700 -0.300 0.000 2.554 215 S HA 0.298 4.747 4.470 -0.036 0.000 0.226 215 S C 0.527 175.119 174.600 -0.013 0.000 0.980 215 S CA 0.724 58.910 58.200 -0.024 0.000 0.939 215 S CB -0.228 63.093 63.200 0.202 0.000 0.832 215 S HN 0.751 nan 8.310 nan 0.000 0.486 216 S N 1.733 117.395 115.700 -0.062 0.000 3.614 216 S HA -0.132 4.316 4.470 -0.036 0.000 0.360 216 S C 0.321 174.914 174.600 -0.010 0.000 1.023 216 S CA 0.989 59.166 58.200 -0.037 0.000 1.114 216 S CB -2.466 60.718 63.200 -0.027 0.000 0.907 216 S HN 1.131 nan 8.310 nan 0.000 0.470 217 T N -1.741 112.818 114.554 0.008 0.000 2.885 217 T HA 0.777 5.106 4.350 -0.036 0.000 0.285 217 T C -0.883 173.812 174.700 -0.008 0.000 1.019 217 T CA -0.972 61.136 62.100 0.013 0.000 1.010 217 T CB 2.304 71.197 68.868 0.042 0.000 1.022 217 T HN 0.185 nan 8.240 nan 0.000 0.466 218 K N 1.825 122.211 120.400 -0.025 0.000 2.601 218 K HA 0.613 4.912 4.320 -0.036 0.000 0.249 218 K C -1.882 174.687 176.600 -0.053 0.000 0.966 218 K CA -0.693 55.567 56.287 -0.045 0.000 0.827 218 K CB 1.650 34.125 32.500 -0.041 0.000 1.178 218 K HN 0.616 nan 8.250 nan 0.000 0.437 219 V N 3.773 123.640 119.914 -0.077 0.000 2.495 219 V HA 0.477 4.576 4.120 -0.036 0.000 0.298 219 V C -0.967 175.069 176.094 -0.098 0.000 1.031 219 V CA -0.802 61.449 62.300 -0.082 0.000 0.871 219 V CB 1.938 33.702 31.823 -0.100 0.000 0.988 219 V HN 0.751 nan 8.190 nan 0.000 0.432 220 D N 3.825 124.180 120.400 -0.074 0.000 2.461 220 D HA 0.316 4.934 4.640 -0.036 0.000 0.240 220 D C -0.378 175.888 176.300 -0.056 0.000 1.094 220 D CA -0.551 53.404 54.000 -0.076 0.000 0.868 220 D CB 2.006 42.778 40.800 -0.047 0.000 1.062 220 D HN 0.336 nan 8.370 nan 0.000 0.530 221 K N 2.156 122.509 120.400 -0.080 0.000 2.281 221 K HA 0.182 4.481 4.320 -0.036 0.000 0.272 221 K C -0.348 176.261 176.600 0.015 0.000 1.048 221 K CA -0.675 55.592 56.287 -0.033 0.000 0.898 221 K CB 0.845 33.315 32.500 -0.051 0.000 1.128 221 K HN 0.066 nan 8.250 nan 0.000 0.460 222 K N 5.326 125.766 120.400 0.065 0.000 2.298 222 K HA 0.202 4.500 4.320 -0.036 0.000 0.280 222 K C -0.351 176.358 176.600 0.182 0.000 1.032 222 K CA -0.592 55.772 56.287 0.128 0.000 0.958 222 K CB 0.521 33.092 32.500 0.118 0.000 0.978 222 K HN 0.524 nan 8.250 nan 0.000 0.472 223 I N 6.360 127.091 120.570 0.269 0.000 2.371 223 I HA 0.212 4.361 4.170 -0.036 0.000 0.290 223 I C 0.147 176.553 176.117 0.481 0.000 1.028 223 I CA -0.298 61.193 61.300 0.320 0.000 1.345 223 I CB 0.315 38.458 38.000 0.239 0.000 1.407 223 I HN 0.577 nan 8.210 nan 0.000 0.501 224 L N 4.493 125.953 121.223 0.395 0.000 2.303 224 L HA 0.541 4.860 4.340 -0.036 0.000 0.266 224 L C 0.403 177.505 176.870 0.386 0.000 1.011 224 L CA -1.076 53.963 54.840 0.331 0.000 0.818 224 L CB 1.526 43.686 42.059 0.168 0.000 1.326 224 L HN 0.441 nan 8.230 nan 0.000 0.435 225 D N 0.000 120.515 120.400 0.191 0.000 6.856 225 D HA 0.000 4.619 4.640 -0.036 0.000 0.175 225 D CA 0.000 54.108 54.000 0.181 0.000 0.868 225 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 225 D HN 0.000 nan 8.370 nan 0.000 0.683