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 2fky_1_B DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.506 175.510 -0.007 0.000 1.280 18 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 18 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 19 I N 2.796 123.365 120.570 -0.001 0.000 2.634 19 I HA 0.074 4.245 4.170 0.002 0.000 0.284 19 I C 0.453 176.587 176.117 0.028 0.000 1.124 19 I CA -0.100 61.212 61.300 0.019 0.000 1.417 19 I CB 0.854 38.869 38.000 0.025 0.000 1.396 19 I HN 0.168 nan 8.210 nan 0.000 0.571 20 Q N 6.309 126.136 119.800 0.046 0.000 2.267 20 Q HA 0.446 4.788 4.340 0.002 0.000 0.255 20 Q C -1.790 174.265 176.000 0.092 0.000 0.923 20 Q CA -0.653 55.187 55.803 0.061 0.000 0.925 20 Q CB 1.396 30.166 28.738 0.053 0.000 1.195 20 Q HN 0.598 nan 8.270 nan 0.000 0.417 21 V N 5.455 125.442 119.914 0.121 0.000 2.525 21 V HA 0.443 4.564 4.120 0.002 0.000 0.299 21 V C -0.291 175.892 176.094 0.148 0.000 1.034 21 V CA -0.715 61.677 62.300 0.154 0.000 0.863 21 V CB 1.435 33.403 31.823 0.241 0.000 0.999 21 V HN 0.695 nan 8.190 nan 0.000 0.423 22 V N 3.293 123.243 119.914 0.060 0.000 3.046 22 V HA 0.913 5.034 4.120 0.002 0.000 0.316 22 V C -0.696 175.311 176.094 -0.145 0.000 1.104 22 V CA -0.796 61.509 62.300 0.009 0.000 1.006 22 V CB 2.282 34.214 31.823 0.181 0.000 1.058 22 V HN 0.466 nan 8.190 nan 0.000 0.440 23 V N 2.566 122.361 119.914 -0.199 0.000 2.588 23 V HA 0.662 4.783 4.120 0.002 0.000 0.304 23 V C -0.206 175.903 176.094 0.025 0.000 1.042 23 V CA -0.611 61.548 62.300 -0.234 0.000 0.877 23 V CB 1.760 33.278 31.823 -0.510 0.000 0.996 23 V HN 1.055 nan 8.190 nan 0.000 0.425 24 R N 2.966 123.497 120.500 0.052 0.000 2.476 24 R HA 0.611 4.952 4.340 0.002 0.000 0.305 24 R C -1.189 175.126 176.300 0.025 0.000 0.965 24 R CA -0.317 55.854 56.100 0.118 0.000 0.867 24 R CB 1.488 31.856 30.300 0.113 0.000 1.176 24 R HN 0.801 nan 8.270 nan 0.000 0.447 25 C N 5.625 124.935 119.300 0.016 0.000 2.319 25 C HA 0.538 4.999 4.460 0.002 0.000 0.335 25 C C 0.379 175.321 174.990 -0.080 0.000 1.274 25 C CA -0.694 58.294 59.018 -0.050 0.000 1.806 25 C CB 0.234 27.938 27.740 -0.062 0.000 2.329 25 C HN 0.994 nan 8.230 nan 0.000 0.524 26 R N 6.832 127.251 120.500 -0.135 0.000 2.560 26 R HA 0.713 5.054 4.340 0.002 0.000 0.270 26 R C -2.602 173.557 176.300 -0.236 0.000 1.074 26 R CA -0.964 55.027 56.100 -0.182 0.000 1.140 26 R CB 0.241 30.420 30.300 -0.201 0.000 1.073 26 R HN 0.545 nan 8.270 nan 0.000 0.527 27 P HA 0.164 nan 4.420 nan 0.000 0.280 27 P C -0.861 176.318 177.300 -0.201 0.000 1.272 27 P CA -0.626 62.357 63.100 -0.195 0.000 0.819 27 P CB 0.574 32.230 31.700 -0.074 0.000 1.122 28 F N 0.685 120.600 119.950 -0.058 0.000 2.545 28 F HA 0.050 4.579 4.527 0.002 0.000 0.348 28 F C 1.776 177.540 175.800 -0.058 0.000 1.163 28 F CA 0.399 58.366 58.000 -0.055 0.000 1.331 28 F CB -0.303 38.673 39.000 -0.041 0.000 1.138 28 F HN 0.363 nan 8.300 nan 0.000 0.602 29 N N 1.036 119.819 118.700 0.138 0.000 2.385 29 N HA 0.202 4.943 4.740 0.002 0.000 0.291 29 N C 0.575 176.122 175.510 0.062 0.000 1.298 29 N CA -0.528 52.556 53.050 0.055 0.000 0.955 29 N CB -0.103 38.397 38.487 0.021 0.000 1.096 29 N HN 0.516 nan 8.380 nan 0.000 0.543 30 L N -1.382 119.859 121.223 0.031 0.000 2.162 30 L HA 0.311 4.652 4.340 0.002 0.000 0.205 30 L C 2.090 178.969 176.870 0.015 0.000 1.086 30 L CA 1.450 56.303 54.840 0.021 0.000 0.778 30 L CB -1.136 40.931 42.059 0.014 0.000 0.928 30 L HN 0.717 nan 8.230 nan 0.000 0.446 31 A N -0.759 122.072 122.820 0.018 0.000 1.898 31 A HA -0.191 4.130 4.320 0.002 0.000 0.216 31 A C 2.160 179.751 177.584 0.012 0.000 1.181 31 A CA 1.700 53.745 52.037 0.013 0.000 0.620 31 A CB -0.514 18.495 19.000 0.015 0.000 0.819 31 A HN 0.552 nan 8.150 nan 0.000 0.442 32 E N -0.375 119.845 120.200 0.034 0.000 2.072 32 E HA -0.208 4.143 4.350 0.002 0.000 0.191 32 E C 2.271 178.828 176.600 -0.072 0.000 0.985 32 E CA 1.338 57.756 56.400 0.030 0.000 0.801 32 E CB -0.187 29.617 29.700 0.172 0.000 0.750 32 E HN 0.792 nan 8.360 nan 0.000 0.452 33 R N 1.145 121.607 120.500 -0.064 0.000 2.148 33 R HA -0.027 4.314 4.340 0.002 0.000 0.223 33 R C 1.788 178.038 176.300 -0.085 0.000 1.088 33 R CA 1.025 57.050 56.100 -0.125 0.000 0.985 33 R CB -0.193 30.070 30.300 -0.062 0.000 0.880 33 R HN -0.033 nan 8.270 nan 0.000 0.451 34 K N 0.716 121.089 120.400 -0.045 0.000 2.217 34 K HA 0.038 4.359 4.320 0.002 0.000 0.202 34 K C 1.585 178.165 176.600 -0.034 0.000 1.051 34 K CA 1.127 57.395 56.287 -0.032 0.000 0.952 34 K CB 0.141 32.632 32.500 -0.015 0.000 0.736 34 K HN 0.299 nan 8.250 nan 0.000 0.453 35 A N 0.858 123.655 122.820 -0.040 0.000 2.337 35 A HA 0.108 4.429 4.320 0.002 0.000 0.227 35 A C 0.026 177.583 177.584 -0.045 0.000 1.259 35 A CA -0.165 51.854 52.037 -0.029 0.000 0.870 35 A CB 0.066 19.060 19.000 -0.011 0.000 0.927 35 A HN 0.100 nan 8.150 nan 0.000 0.497 36 S N -0.575 115.073 115.700 -0.085 0.000 3.341 36 S HA -0.118 4.353 4.470 0.002 0.000 0.414 36 S C 0.377 174.909 174.600 -0.114 0.000 0.869 36 S CA 0.286 58.419 58.200 -0.111 0.000 1.349 36 S CB -1.731 61.431 63.200 -0.062 0.000 0.938 36 S HN 1.544 nan 8.310 nan 0.000 0.615 37 A N 3.430 126.082 122.820 -0.281 0.000 2.354 37 A HA 0.553 4.874 4.320 0.002 0.000 0.269 37 A C 0.407 177.817 177.584 -0.291 0.000 1.109 37 A CA -0.525 51.334 52.037 -0.296 0.000 0.800 37 A CB 0.249 18.956 19.000 -0.489 0.000 1.045 37 A HN 0.761 nan 8.150 nan 0.000 0.489 38 H N 1.345 120.359 119.070 -0.094 0.000 2.594 38 H HA 0.442 4.999 4.556 0.002 0.000 0.304 38 H C -0.161 175.286 175.328 0.198 0.000 1.068 38 H CA -0.279 55.778 56.048 0.015 0.000 1.308 38 H CB 0.762 30.537 29.762 0.021 0.000 1.409 38 H HN 0.408 nan 8.280 nan 0.000 0.460 39 S N 3.267 119.156 115.700 0.316 0.000 2.531 39 S HA 0.156 4.627 4.470 0.002 0.000 0.279 39 S C 1.397 176.089 174.600 0.154 0.000 1.305 39 S CA -0.774 57.630 58.200 0.340 0.000 1.058 39 S CB -0.307 63.104 63.200 0.351 0.000 0.899 39 S HN 0.705 nan 8.310 nan 0.000 0.493 40 I N 2.892 123.508 120.570 0.077 0.000 3.928 40 I HA 0.461 4.632 4.170 0.002 0.000 0.335 40 I C -0.661 175.486 176.117 0.051 0.000 1.325 40 I CA -0.345 60.996 61.300 0.068 0.000 1.107 40 I CB 0.451 38.480 38.000 0.048 0.000 1.014 40 I HN 0.237 nan 8.210 nan 0.000 0.400 41 V N 1.997 121.930 119.914 0.032 0.000 2.540 41 V HA 0.441 4.562 4.120 0.002 0.000 0.302 41 V C -0.540 175.574 176.094 0.034 0.000 1.035 41 V CA -0.411 61.904 62.300 0.025 0.000 0.873 41 V CB 1.871 33.684 31.823 -0.017 0.000 0.992 41 V HN 0.261 nan 8.190 nan 0.000 0.428 42 E N 3.122 123.351 120.200 0.047 0.000 2.199 42 E HA 0.483 4.835 4.350 0.002 0.000 0.265 42 E C -1.468 175.161 176.600 0.047 0.000 0.882 42 E CA -0.527 55.901 56.400 0.047 0.000 0.759 42 E CB 2.040 31.770 29.700 0.049 0.000 1.148 42 E HN 0.606 nan 8.360 nan 0.000 0.412 43 C N 2.057 121.380 119.300 0.039 0.000 2.329 43 C HA 0.345 4.806 4.460 0.002 0.000 0.329 43 C C -0.047 174.960 174.990 0.029 0.000 1.275 43 C CA -0.714 58.325 59.018 0.036 0.000 1.726 43 C CB 0.431 28.186 27.740 0.026 0.000 2.291 43 C HN 0.683 nan 8.230 nan 0.000 0.514 44 D N 4.206 124.622 120.400 0.027 0.000 2.462 44 D HA 0.210 4.851 4.640 0.002 0.000 0.249 44 D C -1.345 174.954 176.300 -0.002 0.000 1.117 44 D CA -1.431 52.579 54.000 0.017 0.000 0.900 44 D CB 1.492 42.305 40.800 0.023 0.000 1.039 44 D HN 0.291 nan 8.370 nan 0.000 0.516 45 P HA -0.150 nan 4.420 nan 0.000 0.216 45 P C 1.637 178.914 177.300 -0.039 0.000 1.150 45 P CA 0.529 63.594 63.100 -0.058 0.000 0.837 45 P CB 0.624 32.291 31.700 -0.055 0.000 0.786 46 V N 0.706 120.611 119.914 -0.015 0.000 2.287 46 V HA -0.178 3.943 4.120 0.002 0.000 0.248 46 V C 2.849 178.939 176.094 -0.007 0.000 1.053 46 V CA 2.226 64.521 62.300 -0.008 0.000 1.027 46 V CB -1.286 30.537 31.823 0.000 0.000 0.646 46 V HN 0.063 nan 8.190 nan 0.000 0.447 47 R N -0.005 120.494 120.500 -0.001 0.000 2.297 47 R HA 0.093 4.434 4.340 0.002 0.000 0.197 47 R C 0.714 177.020 176.300 0.011 0.000 0.943 47 R CA 0.220 56.323 56.100 0.004 0.000 1.038 47 R CB -0.132 30.172 30.300 0.007 0.000 0.957 47 R HN 0.499 nan 8.270 nan 0.000 0.484 48 K N 0.708 121.112 120.400 0.006 0.000 3.096 48 K HA -0.218 4.103 4.320 0.002 0.000 0.266 48 K C -1.009 175.644 176.600 0.088 0.000 1.043 48 K CA 1.120 57.420 56.287 0.022 0.000 0.758 48 K CB -1.343 31.170 32.500 0.021 0.000 1.260 48 K HN 0.418 nan 8.250 nan 0.000 0.481 49 E N -0.104 120.145 120.200 0.082 0.000 2.339 49 E HA 0.648 4.999 4.350 0.002 0.000 0.262 49 E C -1.109 175.579 176.600 0.146 0.000 0.934 49 E CA -1.127 55.349 56.400 0.127 0.000 0.802 49 E CB 2.818 32.558 29.700 0.067 0.000 1.275 49 E HN 0.021 nan 8.360 nan 0.000 0.427 50 V N 0.706 120.745 119.914 0.207 0.000 2.612 50 V HA 0.464 4.585 4.120 0.002 0.000 0.301 50 V C -1.492 174.721 176.094 0.198 0.000 1.059 50 V CA -0.211 62.199 62.300 0.183 0.000 0.886 50 V CB 1.853 33.796 31.823 0.199 0.000 1.007 50 V HN 0.585 nan 8.190 nan 0.000 0.426 51 S N 4.856 120.632 115.700 0.126 0.000 2.473 51 S HA 0.855 5.326 4.470 0.002 0.000 0.307 51 S C -0.946 173.715 174.600 0.101 0.000 1.094 51 S CA -0.460 57.801 58.200 0.102 0.000 1.070 51 S CB 1.593 64.824 63.200 0.052 0.000 1.019 51 S HN 0.837 nan 8.310 nan 0.000 0.480 52 V N 4.973 124.955 119.914 0.114 0.000 2.555 52 V HA 0.533 4.654 4.120 0.002 0.000 0.302 52 V C 0.161 176.300 176.094 0.075 0.000 1.038 52 V CA -1.007 61.353 62.300 0.100 0.000 0.887 52 V CB 1.616 33.521 31.823 0.135 0.000 0.991 52 V HN 0.846 nan 8.190 nan 0.000 0.434 53 R N 2.048 122.588 120.500 0.067 0.000 2.242 53 R HA 0.269 4.610 4.340 0.002 0.000 0.334 53 R C 1.189 177.526 176.300 0.062 0.000 1.071 53 R CA 0.440 56.577 56.100 0.062 0.000 0.922 53 R CB 0.814 31.158 30.300 0.074 0.000 1.023 53 R HN 0.971 nan 8.270 nan 0.000 0.458 54 T N 0.211 114.796 114.554 0.052 0.000 3.065 54 T HA 0.292 4.643 4.350 0.002 0.000 0.252 54 T C 0.780 175.506 174.700 0.044 0.000 1.099 54 T CA 0.267 62.396 62.100 0.049 0.000 1.063 54 T CB 0.552 69.446 68.868 0.042 0.000 0.948 54 T HN 0.565 nan 8.240 nan 0.000 0.506 55 G N -1.290 107.535 108.800 0.042 0.000 2.451 55 G HA2 0.565 4.526 3.960 0.002 0.000 0.292 55 G HA3 0.565 4.526 3.960 0.002 0.000 0.292 55 G C -0.036 174.884 174.900 0.034 0.000 1.427 55 G CA -0.082 45.041 45.100 0.037 0.000 0.792 55 G HN 0.968 nan 8.290 nan 0.000 0.498 56 G N -1.559 107.257 108.800 0.028 0.000 2.697 56 G HA2 0.306 4.267 3.960 0.002 0.000 0.240 56 G HA3 0.306 4.267 3.960 0.002 0.000 0.240 56 G C -0.178 174.737 174.900 0.025 0.000 1.346 56 G CA 0.868 45.980 45.100 0.020 0.000 0.887 56 G HN 1.979 nan 8.290 nan 0.000 0.569 57 L N -3.146 118.087 121.223 0.016 0.000 2.171 57 L HA 0.967 5.308 4.340 0.002 0.000 0.253 57 L C 2.096 178.977 176.870 0.020 0.000 1.054 57 L CA 0.274 55.122 54.840 0.015 0.000 0.927 57 L CB -0.059 41.994 42.059 -0.009 0.000 1.513 57 L HN 1.651 nan 8.230 nan 0.000 0.471 58 A N -0.736 122.095 122.820 0.019 0.000 1.978 58 A HA -0.211 4.110 4.320 0.002 0.000 0.220 58 A C 1.761 179.353 177.584 0.013 0.000 1.170 58 A CA 2.081 54.131 52.037 0.022 0.000 0.636 58 A CB -1.126 17.887 19.000 0.022 0.000 0.810 58 A HN 0.986 nan 8.150 nan 0.000 0.448 59 D N -1.211 119.192 120.400 0.006 0.000 2.117 59 D HA -0.053 4.588 4.640 0.002 0.000 0.198 59 D C 0.843 177.145 176.300 0.004 0.000 0.982 59 D CA 1.271 55.273 54.000 0.003 0.000 0.828 59 D CB 0.099 40.898 40.800 -0.001 0.000 0.967 59 D HN 0.358 nan 8.370 nan 0.000 0.464 60 K N -0.623 119.780 120.400 0.006 0.000 2.565 60 K HA 0.402 4.723 4.320 0.002 0.000 0.251 60 K C -1.781 174.825 176.600 0.010 0.000 0.956 60 K CA -0.570 55.721 56.287 0.006 0.000 0.809 60 K CB 1.512 34.013 32.500 0.003 0.000 1.267 60 K HN 0.143 nan 8.250 nan 0.000 0.438 61 S N 0.615 116.322 115.700 0.011 0.000 2.587 61 S HA 0.535 5.006 4.470 0.002 0.000 0.269 61 S C -1.077 173.530 174.600 0.011 0.000 1.154 61 S CA -0.885 57.324 58.200 0.015 0.000 0.824 61 S CB 1.301 64.516 63.200 0.024 0.000 1.118 61 S HN 0.560 nan 8.310 nan 0.000 0.462 62 S N 0.561 116.268 115.700 0.013 0.000 2.593 62 S HA 0.904 5.375 4.470 0.002 0.000 0.297 62 S C -0.473 174.133 174.600 0.010 0.000 1.112 62 S CA -0.953 57.251 58.200 0.006 0.000 1.043 62 S CB 1.152 64.355 63.200 0.005 0.000 1.054 62 S HN 0.917 nan 8.310 nan 0.000 0.516 63 R N 0.289 120.788 120.500 -0.002 0.000 2.764 63 R HA 0.568 4.909 4.340 0.002 0.000 0.270 63 R C -1.320 174.961 176.300 -0.031 0.000 1.014 63 R CA -1.032 55.069 56.100 0.002 0.000 0.904 63 R CB 1.820 32.124 30.300 0.006 0.000 1.236 63 R HN 0.552 nan 8.270 nan 0.000 0.466 64 K N 1.240 121.624 120.400 -0.027 0.000 2.426 64 K HA 0.427 4.748 4.320 0.002 0.000 0.254 64 K C -1.139 175.355 176.600 -0.177 0.000 0.936 64 K CA -0.542 55.666 56.287 -0.133 0.000 0.801 64 K CB 2.600 35.071 32.500 -0.049 0.000 1.139 64 K HN 0.524 nan 8.250 nan 0.000 0.424 65 T N 2.312 116.644 114.554 -0.369 0.000 2.863 65 T HA 0.558 4.909 4.350 0.002 0.000 0.285 65 T C -1.145 173.240 174.700 -0.524 0.000 1.009 65 T CA -0.572 61.375 62.100 -0.254 0.000 0.989 65 T CB 0.568 69.357 68.868 -0.133 0.000 1.004 65 T HN 0.285 nan 8.240 nan 0.000 0.455 66 Y N 0.195 120.449 120.300 -0.077 0.000 2.512 66 Y HA 0.573 5.124 4.550 0.002 0.000 0.348 66 Y C 0.508 176.291 175.900 -0.195 0.000 0.990 66 Y CA -1.034 56.912 58.100 -0.256 0.000 1.033 66 Y CB 1.981 40.298 38.460 -0.238 0.000 1.259 66 Y HN 0.480 nan 8.280 nan 0.000 0.461 67 T N 3.289 117.728 114.554 -0.191 0.000 2.859 67 T HA 0.705 5.056 4.350 0.002 0.000 0.281 67 T C -1.042 173.443 174.700 -0.359 0.000 1.005 67 T CA -0.497 61.540 62.100 -0.105 0.000 1.025 67 T CB 0.543 69.385 68.868 -0.042 0.000 0.977 67 T HN 0.359 nan 8.240 nan 0.000 0.458 68 F N -0.092 119.916 119.950 0.096 0.000 2.706 68 F HA 0.381 4.909 4.527 0.002 0.000 0.328 68 F C 1.243 177.049 175.800 0.011 0.000 1.123 68 F CA -1.085 56.953 58.000 0.064 0.000 0.978 68 F CB 1.048 40.082 39.000 0.056 0.000 1.404 68 F HN 0.418 nan 8.300 nan 0.000 0.497 69 D N 0.308 120.841 120.400 0.223 0.000 2.224 69 D HA 0.027 4.668 4.640 0.002 0.000 0.205 69 D C 0.111 176.434 176.300 0.038 0.000 0.965 69 D CA 1.747 55.804 54.000 0.095 0.000 0.852 69 D CB 0.281 41.129 40.800 0.081 0.000 0.947 69 D HN 0.256 nan 8.370 nan 0.000 0.494 70 M N -0.366 119.242 119.600 0.014 0.000 2.471 70 M HA 0.245 4.726 4.480 0.002 0.000 0.284 70 M C -1.460 174.671 176.300 -0.282 0.000 1.203 70 M CA -0.832 54.354 55.300 -0.190 0.000 0.915 70 M CB 3.597 36.040 32.600 -0.262 0.000 1.734 70 M HN -0.299 nan 8.290 nan 0.000 0.485 71 V N -0.991 118.639 119.914 -0.472 0.000 2.760 71 V HA 0.752 4.873 4.120 0.002 0.000 0.309 71 V C -1.696 174.065 176.094 -0.556 0.000 1.077 71 V CA -0.610 61.477 62.300 -0.356 0.000 0.910 71 V CB 1.958 33.724 31.823 -0.095 0.000 1.008 71 V HN 0.710 nan 8.190 nan 0.000 0.424 72 F N 2.981 122.928 119.950 -0.004 0.000 2.434 72 F HA 0.801 5.329 4.527 0.002 0.000 0.355 72 F C 1.145 176.940 175.800 -0.007 0.000 1.115 72 F CA -0.214 57.787 58.000 0.003 0.000 1.010 72 F CB 1.744 40.747 39.000 0.006 0.000 1.234 72 F HN 0.915 nan 8.300 nan 0.000 0.439 73 G N 0.989 109.874 108.800 0.140 0.000 2.684 73 G HA2 0.346 4.307 3.960 0.002 0.000 0.255 73 G HA3 0.346 4.307 3.960 0.002 0.000 0.255 73 G C 1.017 175.960 174.900 0.071 0.000 1.219 73 G CA -0.100 45.046 45.100 0.077 0.000 0.901 73 G HN 0.830 nan 8.290 nan 0.000 0.548 74 A N -0.344 122.487 122.820 0.017 0.000 2.084 74 A HA -0.098 4.223 4.320 0.002 0.000 0.221 74 A C 2.591 180.186 177.584 0.017 0.000 1.161 74 A CA 2.625 54.654 52.037 -0.014 0.000 0.653 74 A CB -0.601 18.366 19.000 -0.055 0.000 0.802 74 A HN 1.217 nan 8.150 nan 0.000 0.457 75 S N -0.166 115.563 115.700 0.047 0.000 2.436 75 S HA -0.027 4.444 4.470 0.002 0.000 0.228 75 S C 1.190 175.832 174.600 0.070 0.000 1.014 75 S CA 0.785 59.019 58.200 0.056 0.000 0.950 75 S CB -1.459 61.777 63.200 0.060 0.000 0.784 75 S HN 0.814 nan 8.310 nan 0.000 0.504 76 T N 1.911 116.524 114.554 0.100 0.000 2.905 76 T HA 0.247 4.598 4.350 0.002 0.000 0.299 76 T C -0.023 174.714 174.700 0.062 0.000 1.024 76 T CA -0.406 61.760 62.100 0.109 0.000 1.151 76 T CB 0.264 69.247 68.868 0.193 0.000 0.987 76 T HN 0.057 nan 8.240 nan 0.000 0.535 77 K N 2.352 122.780 120.400 0.045 0.000 2.148 77 K HA 0.282 4.603 4.320 0.002 0.000 0.239 77 K C 1.737 178.338 176.600 0.002 0.000 1.018 77 K CA -0.944 55.369 56.287 0.043 0.000 0.923 77 K CB 0.699 33.216 32.500 0.029 0.000 1.117 77 K HN 0.601 nan 8.250 nan 0.000 0.477 78 Q N 0.444 120.243 119.800 -0.002 0.000 2.030 78 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 78 Q C 1.881 177.848 176.000 -0.055 0.000 0.986 78 Q CA 1.383 57.144 55.803 -0.070 0.000 0.843 78 Q CB -0.403 28.246 28.738 -0.148 0.000 0.904 78 Q HN 0.503 nan 8.270 nan 0.000 0.420 79 I N 2.023 122.565 120.570 -0.045 0.000 2.264 79 I HA -0.256 3.915 4.170 0.002 0.000 0.248 79 I C 1.297 177.436 176.117 0.037 0.000 1.111 79 I CA 1.581 62.877 61.300 -0.008 0.000 1.382 79 I CB -0.327 37.655 38.000 -0.029 0.000 1.060 79 I HN 0.078 nan 8.210 nan 0.000 0.418 80 D N -0.301 120.101 120.400 0.004 0.000 2.123 80 D HA -0.106 4.535 4.640 0.002 0.000 0.200 80 D C 2.425 178.683 176.300 -0.071 0.000 0.976 80 D CA 1.335 55.344 54.000 0.015 0.000 0.831 80 D CB -0.340 40.487 40.800 0.045 0.000 0.974 80 D HN 0.285 nan 8.370 nan 0.000 0.469 81 V N 0.778 120.556 119.914 -0.227 0.000 2.295 81 V HA -0.273 3.848 4.120 0.002 0.000 0.246 81 V C 2.256 178.247 176.094 -0.172 0.000 1.049 81 V CA 1.437 63.474 62.300 -0.438 0.000 1.024 81 V CB -0.638 30.930 31.823 -0.423 0.000 0.648 81 V HN 0.167 nan 8.190 nan 0.000 0.447 82 Y N 1.132 121.344 120.300 -0.146 0.000 2.145 82 Y HA -0.249 4.302 4.550 0.002 0.000 0.286 82 Y C 2.723 178.599 175.900 -0.040 0.000 1.145 82 Y CA 1.912 59.962 58.100 -0.083 0.000 1.148 82 Y CB -0.174 38.242 38.460 -0.074 0.000 0.981 82 Y HN 0.087 nan 8.280 nan 0.000 0.507 83 R N -0.583 119.970 120.500 0.089 0.000 2.081 83 R HA -0.134 4.207 4.340 0.002 0.000 0.235 83 R C 2.449 178.736 176.300 -0.023 0.000 1.131 83 R CA 1.746 57.872 56.100 0.044 0.000 0.960 83 R CB -0.403 29.957 30.300 0.100 0.000 0.856 83 R HN 0.235 nan 8.270 nan 0.000 0.436 84 S N -0.370 115.345 115.700 0.024 0.000 2.371 84 S HA -0.041 4.430 4.470 0.002 0.000 0.224 84 S C 1.935 176.567 174.600 0.052 0.000 1.029 84 S CA 1.026 59.281 58.200 0.091 0.000 0.978 84 S CB 0.182 63.553 63.200 0.286 0.000 0.833 84 S HN 0.065 nan 8.310 nan 0.000 0.466 85 V N 0.677 120.583 119.914 -0.012 0.000 2.627 85 V HA 0.064 4.185 4.120 0.002 0.000 0.239 85 V C 2.192 178.195 176.094 -0.153 0.000 1.077 85 V CA 0.693 62.973 62.300 -0.034 0.000 1.103 85 V CB -0.508 31.318 31.823 0.004 0.000 0.802 85 V HN 0.291 nan 8.190 nan 0.000 0.482 86 V N -0.842 118.880 119.914 -0.321 0.000 2.379 86 V HA -0.248 3.873 4.120 0.002 0.000 0.245 86 V C 2.543 178.335 176.094 -0.503 0.000 1.044 86 V CA 1.833 63.859 62.300 -0.457 0.000 1.036 86 V CB -0.841 30.564 31.823 -0.696 0.000 0.664 86 V HN 0.690 nan 8.190 nan 0.000 0.453 87 C N 1.230 120.146 119.300 -0.640 0.000 2.385 87 C HA -0.145 4.316 4.460 0.002 0.000 0.275 87 C C 0.645 175.541 174.990 -0.158 0.000 1.207 87 C CA 2.250 61.066 59.018 -0.337 0.000 1.760 87 C CB -1.565 26.064 27.740 -0.185 0.000 2.051 87 C HN 0.456 nan 8.230 nan 0.000 0.467 88 P HA -0.008 nan 4.420 nan 0.000 0.217 88 P C 1.495 178.749 177.300 -0.078 0.000 1.151 88 P CA 1.390 64.443 63.100 -0.079 0.000 0.828 88 P CB -0.188 31.476 31.700 -0.062 0.000 0.788 89 I N -1.417 119.097 120.570 -0.094 0.000 2.315 89 I HA -0.181 3.990 4.170 0.002 0.000 0.248 89 I C 2.122 178.205 176.117 -0.056 0.000 1.117 89 I CA 0.896 62.153 61.300 -0.073 0.000 1.404 89 I CB -0.509 37.448 38.000 -0.072 0.000 1.071 89 I HN -0.055 nan 8.210 nan 0.000 0.419 90 L N 0.832 122.012 121.223 -0.072 0.000 2.093 90 L HA -0.184 4.157 4.340 0.002 0.000 0.208 90 L C 1.886 178.739 176.870 -0.028 0.000 1.085 90 L CA 1.946 56.763 54.840 -0.039 0.000 0.755 90 L CB -0.735 41.310 42.059 -0.023 0.000 0.904 90 L HN 0.136 nan 8.230 nan 0.000 0.435 91 D N -0.411 119.970 120.400 -0.031 0.000 2.144 91 D HA -0.228 4.413 4.640 0.002 0.000 0.199 91 D C 2.034 178.340 176.300 0.010 0.000 0.984 91 D CA 1.347 55.337 54.000 -0.016 0.000 0.834 91 D CB 0.129 40.918 40.800 -0.018 0.000 0.955 91 D HN 0.561 nan 8.370 nan 0.000 0.465 92 E N 0.230 120.434 120.200 0.007 0.000 2.106 92 E HA -0.108 4.243 4.350 0.002 0.000 0.192 92 E C 2.077 178.760 176.600 0.139 0.000 0.984 92 E CA 0.502 56.935 56.400 0.056 0.000 0.806 92 E CB 0.225 29.895 29.700 -0.050 0.000 0.750 92 E HN -0.032 nan 8.360 nan 0.000 0.458 93 V N 1.131 121.082 119.914 0.060 0.000 2.343 93 V HA -0.268 3.853 4.120 0.002 0.000 0.247 93 V C 2.298 178.401 176.094 0.015 0.000 1.051 93 V CA 1.679 64.006 62.300 0.045 0.000 1.036 93 V CB -0.380 31.445 31.823 0.003 0.000 0.654 93 V HN 0.366 nan 8.190 nan 0.000 0.451 94 I N -0.732 119.834 120.570 -0.007 0.000 2.454 94 I HA -0.264 3.907 4.170 0.002 0.000 0.254 94 I C 2.263 178.372 176.117 -0.013 0.000 1.156 94 I CA 1.541 62.819 61.300 -0.037 0.000 1.433 94 I CB -0.208 37.754 38.000 -0.062 0.000 1.082 94 I HN 0.292 nan 8.210 nan 0.000 0.432 95 M N -0.210 119.415 119.600 0.043 0.000 2.659 95 M HA 0.069 4.550 4.480 0.002 0.000 0.243 95 M C 1.324 177.591 176.300 -0.055 0.000 1.111 95 M CA 0.901 56.231 55.300 0.049 0.000 1.070 95 M CB 0.161 32.869 32.600 0.181 0.000 1.525 95 M HN 0.472 nan 8.290 nan 0.000 0.517 96 G N -0.318 108.441 108.800 -0.068 0.000 2.148 96 G HA2 -0.226 3.735 3.960 0.002 0.000 0.203 96 G HA3 -0.226 3.735 3.960 0.002 0.000 0.203 96 G C -0.383 174.367 174.900 -0.251 0.000 0.993 96 G CA -0.629 44.363 45.100 -0.180 0.000 0.661 96 G HN 0.396 nan 8.290 nan 0.000 0.518 97 Y N 0.647 120.922 120.300 -0.042 0.000 2.403 97 Y HA 0.614 5.165 4.550 0.002 0.000 0.323 97 Y C 0.740 176.615 175.900 -0.042 0.000 1.226 97 Y CA -0.946 57.132 58.100 -0.037 0.000 1.235 97 Y CB 0.856 39.298 38.460 -0.029 0.000 1.248 97 Y HN 0.031 nan 8.280 nan 0.000 0.489 98 N N 0.748 119.533 118.700 0.142 0.000 2.456 98 N HA 0.441 5.182 4.740 0.002 0.000 0.288 98 N C -1.362 174.180 175.510 0.053 0.000 1.059 98 N CA -0.114 52.970 53.050 0.057 0.000 0.946 98 N CB 1.303 39.806 38.487 0.027 0.000 1.150 98 N HN 0.489 nan 8.380 nan 0.000 0.479 99 C N 0.280 119.591 119.300 0.018 0.000 2.898 99 C HA 0.685 5.146 4.460 0.002 0.000 0.304 99 C C -0.138 174.831 174.990 -0.035 0.000 1.237 99 C CA -0.530 58.487 59.018 -0.002 0.000 1.529 99 C CB 2.024 29.761 27.740 -0.005 0.000 2.021 99 C HN 0.613 nan 8.230 nan 0.000 0.474 100 T N 2.261 116.782 114.554 -0.054 0.000 2.971 100 T HA 0.610 4.961 4.350 0.002 0.000 0.304 100 T C -1.021 173.597 174.700 -0.136 0.000 1.038 100 T CA -0.182 61.829 62.100 -0.148 0.000 1.007 100 T CB 0.913 69.644 68.868 -0.228 0.000 1.055 100 T HN 0.472 nan 8.240 nan 0.000 0.451 101 I N 3.219 123.686 120.570 -0.171 0.000 2.418 101 I HA 0.480 4.651 4.170 0.002 0.000 0.287 101 I C -0.957 175.098 176.117 -0.103 0.000 1.008 101 I CA -0.734 60.529 61.300 -0.063 0.000 1.104 101 I CB 1.225 39.214 38.000 -0.018 0.000 1.264 101 I HN 0.485 nan 8.210 nan 0.000 0.438 102 F N 4.144 124.139 119.950 0.075 0.000 2.399 102 F HA 0.703 5.231 4.527 0.002 0.000 0.328 102 F C 0.554 176.415 175.800 0.102 0.000 1.084 102 F CA -0.529 57.531 58.000 0.101 0.000 1.053 102 F CB 1.696 40.773 39.000 0.128 0.000 1.209 102 F HN 0.400 nan 8.300 nan 0.000 0.502 103 A N 2.943 125.957 122.820 0.324 0.000 2.319 103 A HA 0.612 4.933 4.320 0.002 0.000 0.310 103 A C -2.062 175.656 177.584 0.224 0.000 1.152 103 A CA -0.503 51.658 52.037 0.207 0.000 0.783 103 A CB 0.354 19.425 19.000 0.120 0.000 1.184 103 A HN 0.694 nan 8.150 nan 0.000 0.474 104 Y N 1.775 122.107 120.300 0.054 0.000 2.391 104 Y HA 0.658 5.209 4.550 0.002 0.000 0.341 104 Y C 0.219 176.080 175.900 -0.066 0.000 0.965 104 Y CA 0.346 58.432 58.100 -0.023 0.000 1.067 104 Y CB 1.980 40.406 38.460 -0.057 0.000 1.199 104 Y HN 1.310 nan 8.280 nan 0.000 0.450 105 G N 4.347 112.830 108.800 -0.528 0.000 2.321 105 G HA2 0.151 4.112 3.960 0.002 0.000 0.298 105 G HA3 0.151 4.112 3.960 0.002 0.000 0.298 105 G C -2.054 172.635 174.900 -0.353 0.000 1.385 105 G CA -1.148 43.764 45.100 -0.313 0.000 0.856 105 G HN 0.766 nan 8.290 nan 0.000 0.584 106 Q N 0.038 119.706 119.800 -0.220 0.000 2.373 106 Q HA 0.456 4.797 4.340 0.002 0.000 0.255 106 Q C 0.180 176.097 176.000 -0.138 0.000 0.980 106 Q CA -0.003 55.694 55.803 -0.177 0.000 0.882 106 Q CB 0.433 29.100 28.738 -0.119 0.000 1.249 106 Q HN 0.493 nan 8.270 nan 0.000 0.438 107 T N 2.695 117.174 114.554 -0.125 0.000 2.905 107 T HA 0.222 4.573 4.350 0.002 0.000 0.299 107 T C 0.898 175.555 174.700 -0.072 0.000 1.024 107 T CA 1.156 63.201 62.100 -0.092 0.000 1.151 107 T CB 0.032 68.855 68.868 -0.077 0.000 0.987 107 T HN 0.968 nan 8.240 nan 0.000 0.535 108 G N 2.595 111.360 108.800 -0.059 0.000 2.176 108 G HA2 -0.295 3.666 3.960 0.002 0.000 0.232 108 G HA3 -0.295 3.666 3.960 0.002 0.000 0.232 108 G C 0.783 175.642 174.900 -0.069 0.000 0.986 108 G CA 0.439 45.506 45.100 -0.055 0.000 0.643 108 G HN 1.005 nan 8.290 nan 0.000 0.522 109 T N -2.062 112.449 114.554 -0.072 0.000 3.069 109 T HA 0.491 4.842 4.350 0.002 0.000 0.252 109 T C 1.906 176.569 174.700 -0.061 0.000 1.053 109 T CA 1.304 63.356 62.100 -0.079 0.000 0.964 109 T CB 0.680 69.499 68.868 -0.080 0.000 1.005 109 T HN 2.143 nan 8.240 nan 0.000 0.532 110 G N 1.620 110.402 108.800 -0.030 0.000 2.135 110 G HA2 -0.222 3.739 3.960 0.002 0.000 0.183 110 G HA3 -0.222 3.739 3.960 0.002 0.000 0.183 110 G C 0.690 175.643 174.900 0.087 0.000 1.004 110 G CA 0.168 45.292 45.100 0.039 0.000 0.677 110 G HN 0.487 nan 8.290 nan 0.000 0.512 111 K N -0.461 119.962 120.400 0.039 0.000 2.026 111 K HA -0.053 4.268 4.320 0.002 0.000 0.208 111 K C 2.567 179.200 176.600 0.055 0.000 1.048 111 K CA 1.883 58.193 56.287 0.039 0.000 0.929 111 K CB -0.241 32.260 32.500 0.002 0.000 0.713 111 K HN 0.323 nan 8.250 nan 0.000 0.439 112 T N 0.966 115.554 114.554 0.057 0.000 2.857 112 T HA -0.113 4.238 4.350 0.002 0.000 0.266 112 T C 1.459 176.197 174.700 0.063 0.000 1.048 112 T CA 0.911 63.040 62.100 0.049 0.000 1.139 112 T CB -0.288 68.607 68.868 0.045 0.000 0.874 112 T HN 0.178 nan 8.240 nan 0.000 0.455 113 F N 2.119 122.054 119.950 -0.026 0.000 2.126 113 F HA -0.172 4.356 4.527 0.002 0.000 0.299 113 F C 2.395 178.174 175.800 -0.034 0.000 1.096 113 F CA 1.385 59.369 58.000 -0.028 0.000 1.255 113 F CB -0.666 38.316 39.000 -0.030 0.000 0.997 113 F HN 0.055 nan 8.300 nan 0.000 0.479 114 T N 0.823 115.438 114.554 0.101 0.000 2.737 114 T HA -0.144 4.207 4.350 0.002 0.000 0.265 114 T C 1.959 176.614 174.700 -0.075 0.000 1.038 114 T CA 1.626 63.726 62.100 -0.000 0.000 1.144 114 T CB -0.133 68.772 68.868 0.061 0.000 0.866 114 T HN 0.135 nan 8.240 nan 0.000 0.434 115 M N 0.784 120.360 119.600 -0.041 0.000 2.288 115 M HA 0.126 4.607 4.480 0.002 0.000 0.266 115 M C 1.776 178.011 176.300 -0.107 0.000 1.072 115 M CA 1.390 56.658 55.300 -0.054 0.000 1.132 115 M CB -0.759 31.831 32.600 -0.017 0.000 1.386 115 M HN 0.356 nan 8.290 nan 0.000 0.432 116 E N -0.840 119.285 120.200 -0.124 0.000 2.357 116 E HA 0.387 4.738 4.350 0.002 0.000 0.202 116 E C 0.895 177.379 176.600 -0.194 0.000 0.855 116 E CA 0.366 56.676 56.400 -0.151 0.000 1.048 116 E CB 0.581 30.217 29.700 -0.107 0.000 1.037 116 E HN 0.427 nan 8.360 nan 0.000 0.499 117 G N 1.686 110.326 108.800 -0.267 0.000 2.660 117 G HA2 -0.199 3.762 3.960 0.002 0.000 0.215 117 G HA3 -0.199 3.762 3.960 0.002 0.000 0.215 117 G C -0.588 174.194 174.900 -0.196 0.000 1.345 117 G CA -0.042 44.791 45.100 -0.446 0.000 0.877 117 G HN 0.265 nan 8.290 nan 0.000 0.549 118 E N -1.344 118.766 120.200 -0.149 0.000 2.421 118 E HA 0.768 5.119 4.350 0.002 0.000 0.265 118 E C -0.803 175.814 176.600 0.029 0.000 0.990 118 E CA -1.322 55.081 56.400 0.005 0.000 0.874 118 E CB 1.032 30.789 29.700 0.095 0.000 1.646 118 E HN 0.480 nan 8.360 nan 0.000 0.451 119 R N 0.425 120.970 120.500 0.076 0.000 2.540 119 R HA 0.481 4.822 4.340 0.002 0.000 0.287 119 R C -0.546 175.811 176.300 0.094 0.000 0.980 119 R CA -0.887 55.264 56.100 0.086 0.000 0.966 119 R CB 1.535 31.903 30.300 0.114 0.000 1.106 119 R HN 0.492 nan 8.270 nan 0.000 0.480 120 S N 4.210 119.974 115.700 0.106 0.000 2.549 120 S HA 0.201 4.672 4.470 0.002 0.000 0.279 120 S C -1.724 172.953 174.600 0.127 0.000 1.321 120 S CA -0.782 57.502 58.200 0.140 0.000 1.054 120 S CB 0.445 63.794 63.200 0.250 0.000 0.899 120 S HN 0.417 nan 8.310 nan 0.000 0.497 121 P HA 0.088 nan 4.420 nan 0.000 0.271 121 P C 0.041 177.376 177.300 0.059 0.000 1.244 121 P CA -0.110 63.034 63.100 0.073 0.000 0.793 121 P CB 0.134 31.870 31.700 0.060 0.000 0.984 122 N N -0.165 118.560 118.700 0.041 0.000 2.708 122 N HA -0.220 4.521 4.740 0.002 0.000 0.249 122 N C -0.600 174.918 175.510 0.013 0.000 1.097 122 N CA 1.428 54.492 53.050 0.022 0.000 0.710 122 N CB -1.706 36.788 38.487 0.010 0.000 1.032 122 N HN 0.591 nan 8.380 nan 0.000 0.551 123 E N -1.529 118.689 120.200 0.031 0.000 2.228 123 E HA -0.334 4.017 4.350 0.002 0.000 0.213 123 E C 0.614 177.205 176.600 -0.016 0.000 1.282 123 E CA 0.874 57.288 56.400 0.024 0.000 0.707 123 E CB -0.915 28.793 29.700 0.013 0.000 1.150 123 E HN 0.716 nan 8.360 nan 0.000 0.362 124 E N -0.545 119.643 120.200 -0.020 0.000 2.152 124 E HA -0.106 4.245 4.350 0.002 0.000 0.192 124 E C 0.097 176.480 176.600 -0.361 0.000 0.983 124 E CA 0.964 57.242 56.400 -0.203 0.000 0.818 124 E CB 0.343 29.899 29.700 -0.240 0.000 0.758 124 E HN 0.368 nan 8.360 nan 0.000 0.467 125 Y N -0.662 119.613 120.300 -0.042 0.000 2.662 125 Y HA 0.274 4.825 4.550 0.002 0.000 0.335 125 Y C 0.239 176.083 175.900 -0.093 0.000 1.066 125 Y CA -1.063 56.993 58.100 -0.073 0.000 1.116 125 Y CB 1.395 39.804 38.460 -0.086 0.000 1.308 125 Y HN -0.215 nan 8.280 nan 0.000 0.502 126 T N -1.888 112.692 114.554 0.044 0.000 2.918 126 T HA 0.065 4.416 4.350 0.002 0.000 0.283 126 T C 1.023 175.620 174.700 -0.172 0.000 1.001 126 T CA -0.806 61.238 62.100 -0.094 0.000 1.041 126 T CB 0.691 69.449 68.868 -0.183 0.000 1.028 126 T HN 0.932 nan 8.240 nan 0.000 0.511 127 W N 2.623 123.747 121.300 -0.294 0.000 2.325 127 W HA -0.202 4.459 4.660 0.002 0.000 0.299 127 W C 1.101 177.484 176.519 -0.227 0.000 1.215 127 W CA 1.737 58.891 57.345 -0.319 0.000 1.244 127 W CB -0.875 28.213 29.460 -0.620 0.000 1.140 127 W HN 0.937 nan 8.180 nan 0.000 0.523 128 E N 0.629 119.969 120.200 -1.432 0.000 2.516 128 E HA -0.110 4.241 4.350 0.002 0.000 0.199 128 E C 1.077 177.214 176.600 -0.771 0.000 1.069 128 E CA 1.090 56.637 56.400 -1.421 0.000 0.876 128 E CB -0.338 28.314 29.700 -1.747 0.000 0.843 128 E HN 0.492 nan 8.360 nan 0.000 0.530 129 E N 0.577 120.481 120.200 -0.494 0.000 2.601 129 E HA 0.030 4.381 4.350 0.002 0.000 0.219 129 E C -0.335 176.027 176.600 -0.395 0.000 0.964 129 E CA -0.288 55.912 56.400 -0.333 0.000 1.050 129 E CB 0.492 30.102 29.700 -0.152 0.000 1.068 129 E HN 0.100 nan 8.360 nan 0.000 0.496 130 D N 2.770 122.954 120.400 -0.360 0.000 2.382 130 D HA -0.010 4.631 4.640 0.002 0.000 0.259 130 D C -1.338 174.705 176.300 -0.428 0.000 1.224 130 D CA -1.633 52.099 54.000 -0.447 0.000 0.894 130 D CB 1.220 41.917 40.800 -0.173 0.000 1.127 130 D HN 0.002 nan 8.370 nan 0.000 0.487 131 P HA -0.078 nan 4.420 nan 0.000 0.230 131 P C 1.374 178.549 177.300 -0.209 0.000 1.158 131 P CA 0.481 63.384 63.100 -0.328 0.000 0.769 131 P CB 0.379 31.892 31.700 -0.312 0.000 0.807 132 L N -1.158 119.951 121.223 -0.191 0.000 2.591 132 L HA 0.190 4.531 4.340 0.002 0.000 0.228 132 L C 1.327 178.022 176.870 -0.291 0.000 1.133 132 L CA -0.393 54.352 54.840 -0.157 0.000 0.880 132 L CB -0.545 41.498 42.059 -0.027 0.000 1.033 132 L HN -0.118 nan 8.230 nan 0.000 0.450 133 A N 0.424 123.109 122.820 -0.226 0.000 2.498 133 A HA 0.437 4.758 4.320 0.002 0.000 0.239 133 A C 0.746 178.171 177.584 -0.264 0.000 1.068 133 A CA 0.536 52.455 52.037 -0.197 0.000 0.766 133 A CB 0.113 19.034 19.000 -0.132 0.000 1.003 133 A HN 0.278 nan 8.150 nan 0.000 0.497 134 G N -0.122 108.529 108.800 -0.249 0.000 2.702 134 G HA2 0.449 4.410 3.960 0.002 0.000 0.254 134 G HA3 0.449 4.410 3.960 0.002 0.000 0.254 134 G C 0.925 175.752 174.900 -0.122 0.000 1.380 134 G CA -0.347 44.611 45.100 -0.236 0.000 1.042 134 G HN 0.618 nan 8.290 nan 0.000 0.557 135 I N -0.169 120.364 120.570 -0.062 0.000 2.163 135 I HA -0.196 3.975 4.170 0.002 0.000 0.243 135 I C 2.643 178.764 176.117 0.007 0.000 1.085 135 I CA 1.162 62.491 61.300 0.050 0.000 1.347 135 I CB -0.266 37.756 38.000 0.036 0.000 1.044 135 I HN 0.350 nan 8.210 nan 0.000 0.408 136 I N 1.073 121.577 120.570 -0.109 0.000 2.099 136 I HA -0.203 3.968 4.170 0.002 0.000 0.239 136 I C -0.215 175.825 176.117 -0.129 0.000 1.066 136 I CA 1.655 62.827 61.300 -0.214 0.000 1.324 136 I CB -1.851 35.851 38.000 -0.496 0.000 1.037 136 I HN 0.186 nan 8.210 nan 0.000 0.401 137 P HA -0.150 nan 4.420 nan 0.000 0.218 137 P C 1.454 178.829 177.300 0.126 0.000 1.149 137 P CA 1.570 64.709 63.100 0.066 0.000 0.817 137 P CB -0.161 31.613 31.700 0.124 0.000 0.785 138 R N -0.530 119.946 120.500 -0.040 0.000 2.075 138 R HA -0.032 4.309 4.340 0.002 0.000 0.232 138 R C 2.491 178.713 176.300 -0.129 0.000 1.126 138 R CA 1.853 57.814 56.100 -0.232 0.000 0.963 138 R CB -1.122 28.806 30.300 -0.621 0.000 0.858 138 R HN 0.193 nan 8.270 nan 0.000 0.435 139 T N 1.681 116.270 114.554 0.060 0.000 2.708 139 T HA -0.094 4.257 4.350 0.002 0.000 0.266 139 T C 1.898 176.672 174.700 0.123 0.000 1.037 139 T CA 1.075 63.289 62.100 0.189 0.000 1.146 139 T CB -0.183 68.793 68.868 0.179 0.000 0.865 139 T HN 0.108 nan 8.240 nan 0.000 0.435 140 L N 0.076 121.380 121.223 0.135 0.000 2.012 140 L HA -0.161 4.180 4.340 0.002 0.000 0.210 140 L C 2.590 179.633 176.870 0.289 0.000 1.073 140 L CA 1.831 56.776 54.840 0.175 0.000 0.748 140 L CB -0.619 41.581 42.059 0.235 0.000 0.891 140 L HN 0.378 nan 8.230 nan 0.000 0.431 141 H N -0.508 118.727 119.070 0.275 0.000 2.353 141 H HA -0.170 4.387 4.556 0.002 0.000 0.300 141 H C 2.373 177.810 175.328 0.182 0.000 1.090 141 H CA 1.548 57.785 56.048 0.316 0.000 1.327 141 H CB 0.197 30.069 29.762 0.184 0.000 1.383 141 H HN 0.176 nan 8.280 nan 0.000 0.508 142 Q N 0.273 120.155 119.800 0.136 0.000 2.170 142 Q HA -0.104 4.237 4.340 0.002 0.000 0.203 142 Q C 2.644 178.619 176.000 -0.042 0.000 0.976 142 Q CA 1.285 57.113 55.803 0.041 0.000 0.858 142 Q CB -0.143 28.665 28.738 0.116 0.000 0.907 142 Q HN 0.618 nan 8.270 nan 0.000 0.433 143 I N -0.082 120.426 120.570 -0.104 0.000 2.163 143 I HA -0.290 3.882 4.170 0.002 0.000 0.243 143 I C 1.820 177.700 176.117 -0.395 0.000 1.085 143 I CA 1.276 62.395 61.300 -0.301 0.000 1.347 143 I CB -0.369 37.374 38.000 -0.428 0.000 1.044 143 I HN 0.072 nan 8.210 nan 0.000 0.408 144 F N 0.782 120.701 119.950 -0.051 0.000 2.293 144 F HA -0.130 4.398 4.527 0.001 0.000 0.300 144 F C 2.570 178.338 175.800 -0.055 0.000 1.086 144 F CA 0.962 58.974 58.000 0.021 0.000 1.375 144 F CB -0.519 38.535 39.000 0.090 0.000 1.045 144 F HN 0.040 nan 8.300 nan 0.000 0.516 145 E N 0.725 120.933 120.200 0.014 0.000 2.015 145 E HA -0.164 4.188 4.350 0.002 0.000 0.191 145 E C 2.141 178.727 176.600 -0.024 0.000 0.991 145 E CA 1.058 57.440 56.400 -0.029 0.000 0.802 145 E CB -0.383 29.271 29.700 -0.076 0.000 0.759 145 E HN 0.391 nan 8.360 nan 0.000 0.447 146 K N 0.415 120.778 120.400 -0.062 0.000 2.103 146 K HA -0.060 4.261 4.320 0.002 0.000 0.207 146 K C 1.813 178.350 176.600 -0.106 0.000 1.048 146 K CA 0.835 57.077 56.287 -0.075 0.000 0.930 146 K CB -0.033 32.413 32.500 -0.090 0.000 0.716 146 K HN 0.097 nan 8.250 nan 0.000 0.444 147 L N 0.517 121.621 121.223 -0.199 0.000 2.872 147 L HA 0.076 4.417 4.340 0.002 0.000 0.245 147 L C 1.864 178.760 176.870 0.043 0.000 1.211 147 L CA -0.147 54.562 54.840 -0.218 0.000 1.013 147 L CB 0.112 41.726 42.059 -0.742 0.000 1.326 147 L HN 0.128 nan 8.230 nan 0.000 0.525 148 T N 1.279 115.886 114.554 0.088 0.000 2.665 148 T HA -0.185 4.166 4.350 0.002 0.000 0.268 148 T C 0.725 175.520 174.700 0.158 0.000 1.035 148 T CA 2.301 64.502 62.100 0.170 0.000 1.151 148 T CB -0.012 68.918 68.868 0.105 0.000 0.862 148 T HN 0.655 nan 8.240 nan 0.000 0.438 149 D N -0.165 120.297 120.400 0.104 0.000 3.404 149 D HA 0.104 4.745 4.640 0.002 0.000 0.329 149 D C 0.122 176.461 176.300 0.064 0.000 1.421 149 D CA -0.500 53.553 54.000 0.088 0.000 0.742 149 D CB -1.251 39.588 40.800 0.065 0.000 1.290 149 D HN 0.416 nan 8.370 nan 0.000 0.600 150 N N 0.785 119.523 118.700 0.063 0.000 2.270 150 N HA 0.179 4.920 4.740 0.002 0.000 0.198 150 N C 1.429 176.967 175.510 0.047 0.000 1.117 150 N CA 0.428 53.503 53.050 0.041 0.000 0.845 150 N CB 0.246 38.744 38.487 0.018 0.000 0.980 150 N HN 0.431 nan 8.380 nan 0.000 0.486 151 G N -0.654 108.185 108.800 0.065 0.000 2.157 151 G HA2 -0.237 3.724 3.960 0.002 0.000 0.248 151 G HA3 -0.237 3.724 3.960 0.002 0.000 0.248 151 G C -0.274 174.671 174.900 0.074 0.000 0.979 151 G CA 0.510 45.647 45.100 0.061 0.000 0.650 151 G HN 0.449 nan 8.290 nan 0.000 0.529 152 T N 0.947 115.561 114.554 0.100 0.000 2.756 152 T HA 0.537 4.888 4.350 0.002 0.000 0.290 152 T C -0.074 174.764 174.700 0.230 0.000 0.985 152 T CA -0.304 61.869 62.100 0.121 0.000 0.955 152 T CB 1.969 70.883 68.868 0.076 0.000 0.930 152 T HN 0.344 nan 8.240 nan 0.000 0.451 153 E N 2.968 123.279 120.200 0.185 0.000 2.366 153 E HA 0.559 4.910 4.350 0.002 0.000 0.266 153 E C -0.719 176.055 176.600 0.290 0.000 1.051 153 E CA -0.357 56.153 56.400 0.182 0.000 0.884 153 E CB 0.365 30.116 29.700 0.085 0.000 1.006 153 E HN 0.550 nan 8.360 nan 0.000 0.417 154 F N 0.216 120.201 119.950 0.059 0.000 2.678 154 F HA 0.617 5.145 4.527 0.001 0.000 0.308 154 F C -1.290 174.556 175.800 0.078 0.000 1.118 154 F CA -0.947 57.089 58.000 0.061 0.000 0.959 154 F CB 0.964 39.984 39.000 0.033 0.000 1.305 154 F HN 0.300 nan 8.300 nan 0.000 0.443 155 S N 1.454 117.264 115.700 0.183 0.000 2.536 155 S HA 0.859 5.330 4.470 0.002 0.000 0.287 155 S C -1.663 173.062 174.600 0.210 0.000 1.101 155 S CA -0.717 57.532 58.200 0.081 0.000 0.950 155 S CB 1.647 64.857 63.200 0.017 0.000 1.056 155 S HN 0.858 nan 8.310 nan 0.000 0.481 156 V N 2.907 122.921 119.914 0.167 0.000 2.417 156 V HA 0.549 4.670 4.120 0.002 0.000 0.291 156 V C -0.275 175.866 176.094 0.078 0.000 1.024 156 V CA -0.580 61.803 62.300 0.138 0.000 0.861 156 V CB 1.347 33.234 31.823 0.107 0.000 0.985 156 V HN 0.916 nan 8.190 nan 0.000 0.436 157 K N 3.385 123.828 120.400 0.071 0.000 2.345 157 K HA 0.791 5.112 4.320 0.002 0.000 0.255 157 K C -0.936 175.662 176.600 -0.003 0.000 0.934 157 K CA -0.666 55.637 56.287 0.026 0.000 0.801 157 K CB 2.504 35.029 32.500 0.042 0.000 1.137 157 K HN 0.625 nan 8.250 nan 0.000 0.424 158 V N -1.325 118.556 119.914 -0.056 0.000 2.864 158 V HA 0.750 4.871 4.120 0.002 0.000 0.314 158 V C -0.546 175.384 176.094 -0.274 0.000 1.073 158 V CA -0.522 61.666 62.300 -0.187 0.000 0.956 158 V CB 1.973 33.676 31.823 -0.200 0.000 1.023 158 V HN 0.639 nan 8.190 nan 0.000 0.435 159 S N 3.014 118.461 115.700 -0.422 0.000 2.546 159 S HA 0.813 5.285 4.470 0.002 0.000 0.274 159 S C -1.322 172.993 174.600 -0.475 0.000 1.121 159 S CA -0.477 57.529 58.200 -0.324 0.000 0.887 159 S CB 1.702 64.801 63.200 -0.168 0.000 1.094 159 S HN 1.119 nan 8.310 nan 0.000 0.474 160 L N 3.588 124.642 121.223 -0.282 0.000 2.442 160 L HA 0.637 4.978 4.340 0.002 0.000 0.261 160 L C -1.611 175.253 176.870 -0.010 0.000 1.000 160 L CA -0.553 54.189 54.840 -0.164 0.000 0.882 160 L CB 0.930 42.938 42.059 -0.086 0.000 1.207 160 L HN 0.605 nan 8.230 nan 0.000 0.443 161 L N 4.104 125.340 121.223 0.020 0.000 2.282 161 L HA 0.637 4.978 4.340 0.002 0.000 0.288 161 L C -0.536 176.417 176.870 0.138 0.000 1.033 161 L CA 0.348 55.233 54.840 0.076 0.000 0.807 161 L CB 1.173 43.259 42.059 0.045 0.000 1.209 161 L HN 0.632 nan 8.230 nan 0.000 0.423 162 E N 5.659 125.986 120.200 0.212 0.000 2.277 162 E HA 0.542 4.893 4.350 0.002 0.000 0.266 162 E C -1.204 175.599 176.600 0.339 0.000 0.901 162 E CA -0.773 55.787 56.400 0.266 0.000 0.782 162 E CB 2.716 32.598 29.700 0.303 0.000 1.228 162 E HN 0.518 nan 8.360 nan 0.000 0.424 163 I N 2.021 122.780 120.570 0.315 0.000 2.436 163 I HA 0.366 4.537 4.170 0.002 0.000 0.289 163 I C -1.314 175.023 176.117 0.367 0.000 1.010 163 I CA -0.966 60.537 61.300 0.339 0.000 1.098 163 I CB 1.264 39.422 38.000 0.263 0.000 1.266 163 I HN 0.509 nan 8.210 nan 0.000 0.434 164 Y N 6.216 126.693 120.300 0.294 0.000 2.396 164 Y HA 0.272 4.823 4.550 0.002 0.000 0.332 164 Y C 0.351 176.384 175.900 0.223 0.000 1.034 164 Y CA -0.863 57.351 58.100 0.189 0.000 1.057 164 Y CB 1.250 39.813 38.460 0.172 0.000 1.220 164 Y HN 0.728 nan 8.280 nan 0.000 0.440 165 N N 3.880 122.382 118.700 -0.331 0.000 2.727 165 N HA -0.224 4.517 4.740 0.002 0.000 0.249 165 N C -0.467 175.045 175.510 0.002 0.000 1.048 165 N CA 1.625 54.554 53.050 -0.201 0.000 0.714 165 N CB -0.572 37.806 38.487 -0.182 0.000 0.959 165 N HN 0.791 nan 8.380 nan 0.000 0.544 166 E N -2.202 118.018 120.200 0.034 0.000 2.722 166 E HA -0.255 4.096 4.350 0.002 0.000 0.265 166 E C -0.745 175.872 176.600 0.028 0.000 1.081 166 E CA 1.461 57.884 56.400 0.037 0.000 0.781 166 E CB -1.503 28.202 29.700 0.008 0.000 1.372 166 E HN 0.822 nan 8.360 nan 0.000 0.423 167 E N -0.373 119.873 120.200 0.077 0.000 2.227 167 E HA 0.538 4.889 4.350 0.002 0.000 0.268 167 E C -0.322 176.186 176.600 -0.153 0.000 0.907 167 E CA -1.065 55.291 56.400 -0.073 0.000 0.786 167 E CB 1.261 30.920 29.700 -0.069 0.000 1.191 167 E HN -0.137 nan 8.360 nan 0.000 0.411 168 L N 2.474 123.480 121.223 -0.363 0.000 2.307 168 L HA 0.477 4.818 4.340 0.002 0.000 0.284 168 L C -0.965 175.603 176.870 -0.502 0.000 1.023 168 L CA -0.038 54.655 54.840 -0.246 0.000 0.810 168 L CB 0.324 42.307 42.059 -0.127 0.000 1.231 168 L HN 0.442 nan 8.230 nan 0.000 0.423 169 F N 0.528 120.536 119.950 0.096 0.000 2.577 169 F HA 0.425 4.953 4.527 0.002 0.000 0.318 169 F C -0.044 175.792 175.800 0.060 0.000 1.065 169 F CA -0.960 57.087 58.000 0.080 0.000 0.929 169 F CB 1.788 40.853 39.000 0.107 0.000 1.237 169 F HN 0.324 nan 8.300 nan 0.000 0.468 170 D N 2.387 122.917 120.400 0.216 0.000 2.392 170 D HA 0.237 4.878 4.640 0.002 0.000 0.228 170 D C -0.010 176.352 176.300 0.103 0.000 1.074 170 D CA -0.172 53.897 54.000 0.115 0.000 0.838 170 D CB 1.230 42.067 40.800 0.062 0.000 1.067 170 D HN 0.357 nan 8.370 nan 0.000 0.511 171 L N 4.168 125.443 121.223 0.086 0.000 2.629 171 L HA 0.177 4.518 4.340 0.002 0.000 0.230 171 L C 1.182 178.065 176.870 0.021 0.000 1.151 171 L CA 0.402 55.274 54.840 0.053 0.000 0.924 171 L CB -0.237 41.867 42.059 0.075 0.000 1.137 171 L HN 0.570 nan 8.230 nan 0.000 0.457 172 L N -1.429 119.797 121.223 0.006 0.000 2.966 172 L HA 0.191 4.532 4.340 0.002 0.000 0.262 172 L C 0.738 177.601 176.870 -0.011 0.000 1.165 172 L CA 0.014 54.846 54.840 -0.013 0.000 0.978 172 L CB 0.477 42.509 42.059 -0.045 0.000 1.337 172 L HN 0.219 nan 8.230 nan 0.000 0.563 173 N N 2.750 121.451 118.700 0.001 0.000 2.401 173 N HA 0.113 4.854 4.740 0.002 0.000 0.255 173 N C -1.612 173.898 175.510 0.000 0.000 1.110 173 N CA -1.214 51.837 53.050 0.003 0.000 0.949 173 N CB 1.349 39.844 38.487 0.014 0.000 1.110 173 N HN -0.044 nan 8.380 nan 0.000 0.490 174 P HA 0.049 nan 4.420 nan 0.000 0.245 174 P C 0.462 177.759 177.300 -0.004 0.000 1.206 174 P CA 0.425 63.521 63.100 -0.007 0.000 0.781 174 P CB 0.575 32.270 31.700 -0.009 0.000 0.994 175 S N 0.177 115.877 115.700 0.001 0.000 2.356 175 S HA 0.000 4.471 4.470 0.002 0.000 0.219 175 S C 1.373 175.976 174.600 0.005 0.000 1.036 175 S CA 0.719 58.920 58.200 0.002 0.000 0.965 175 S CB -0.409 62.794 63.200 0.004 0.000 0.864 175 S HN 0.397 nan 8.310 nan 0.000 0.471 176 S N 2.067 117.773 115.700 0.011 0.000 2.730 176 S HA 0.499 4.970 4.470 0.002 0.000 0.284 176 S C -0.759 173.851 174.600 0.015 0.000 1.153 176 S CA -0.845 57.365 58.200 0.017 0.000 0.995 176 S CB 0.918 64.135 63.200 0.028 0.000 1.058 176 S HN 0.365 nan 8.310 nan 0.000 0.552 177 D N -0.752 119.660 120.400 0.020 0.000 2.494 177 D HA 0.273 4.914 4.640 0.002 0.000 0.259 177 D C 1.435 177.756 176.300 0.034 0.000 1.109 177 D CA -0.605 53.400 54.000 0.008 0.000 1.040 177 D CB 0.422 41.219 40.800 -0.006 0.000 1.175 177 D HN 0.648 nan 8.370 nan 0.000 0.584 178 V N -1.684 118.222 119.914 -0.013 0.000 3.383 178 V HA -0.091 4.030 4.120 0.002 0.000 0.272 178 V C 1.483 177.628 176.094 0.084 0.000 1.181 178 V CA 1.644 63.928 62.300 -0.027 0.000 1.171 178 V CB -1.430 30.241 31.823 -0.253 0.000 0.800 178 V HN 0.580 nan 8.190 nan 0.000 0.515 179 S N -0.224 115.536 115.700 0.100 0.000 2.458 179 S HA 0.100 4.571 4.470 0.002 0.000 0.223 179 S C 0.760 175.486 174.600 0.209 0.000 1.019 179 S CA -0.000 58.291 58.200 0.153 0.000 0.937 179 S CB -0.450 62.791 63.200 0.067 0.000 0.788 179 S HN 0.744 nan 8.310 nan 0.000 0.511 180 E N 3.006 123.301 120.200 0.158 0.000 2.180 180 E HA 0.213 4.564 4.350 0.002 0.000 0.283 180 E C -0.007 176.618 176.600 0.043 0.000 1.061 180 E CA -0.462 55.991 56.400 0.089 0.000 0.861 180 E CB 0.602 30.337 29.700 0.057 0.000 1.056 180 E HN 0.405 nan 8.360 nan 0.000 0.407 181 R N 3.211 123.656 120.500 -0.092 0.000 2.549 181 R HA 0.474 4.815 4.340 0.002 0.000 0.267 181 R C -0.021 176.174 176.300 -0.174 0.000 1.045 181 R CA -0.657 55.252 56.100 -0.319 0.000 1.115 181 R CB 0.533 30.569 30.300 -0.439 0.000 1.121 181 R HN 0.356 nan 8.270 nan 0.000 0.543 182 L N 0.915 122.021 121.223 -0.194 0.000 2.352 182 L HA 0.374 4.715 4.340 0.002 0.000 0.269 182 L C 0.416 177.218 176.870 -0.114 0.000 1.034 182 L CA -0.894 53.889 54.840 -0.094 0.000 0.806 182 L CB 1.217 43.242 42.059 -0.057 0.000 1.244 182 L HN 0.356 nan 8.230 nan 0.000 0.447 183 Q N 1.783 121.540 119.800 -0.071 0.000 2.222 183 Q HA 0.562 4.903 4.340 0.002 0.000 0.252 183 Q C -0.889 174.943 176.000 -0.278 0.000 0.926 183 Q CA -0.424 55.250 55.803 -0.215 0.000 0.899 183 Q CB 2.720 31.352 28.738 -0.176 0.000 1.250 183 Q HN 0.497 nan 8.270 nan 0.000 0.441 184 M N 2.466 121.769 119.600 -0.494 0.000 2.364 184 M HA 0.564 5.045 4.480 0.002 0.000 0.334 184 M C -1.825 174.133 176.300 -0.571 0.000 1.107 184 M CA -0.483 54.623 55.300 -0.323 0.000 0.988 184 M CB 1.011 33.504 32.600 -0.179 0.000 1.673 184 M HN 0.580 nan 8.290 nan 0.000 0.441 185 F N 0.794 120.739 119.950 -0.008 0.000 2.601 185 F HA 0.398 4.926 4.527 0.002 0.000 0.309 185 F C -0.325 175.472 175.800 -0.005 0.000 1.089 185 F CA -1.122 56.874 58.000 -0.006 0.000 0.940 185 F CB 1.232 40.228 39.000 -0.007 0.000 1.273 185 F HN 0.412 nan 8.300 nan 0.000 0.450 186 D N 1.119 121.630 120.400 0.185 0.000 2.443 186 D HA 0.022 4.663 4.640 0.002 0.000 0.239 186 D C -0.525 175.830 176.300 0.092 0.000 1.136 186 D CA 0.326 54.387 54.000 0.101 0.000 0.879 186 D CB 0.752 41.595 40.800 0.073 0.000 1.195 186 D HN 0.383 nan 8.370 nan 0.000 0.443 187 D N 2.407 122.840 120.400 0.054 0.000 2.339 187 D HA 0.082 4.724 4.640 0.002 0.000 0.241 187 D C -1.448 174.863 176.300 0.019 0.000 1.183 187 D CA -2.045 51.974 54.000 0.033 0.000 0.859 187 D CB 1.371 42.183 40.800 0.021 0.000 1.067 187 D HN 0.037 nan 8.370 nan 0.000 0.484 188 P HA -0.210 nan 4.420 nan 0.000 0.216 188 P C 0.947 178.248 177.300 0.002 0.000 1.150 188 P CA 1.059 64.163 63.100 0.005 0.000 0.843 188 P CB 0.057 31.754 31.700 -0.005 0.000 0.787 189 R N 1.001 121.500 120.500 -0.001 0.000 2.323 189 R HA 0.033 4.374 4.340 0.002 0.000 0.198 189 R C 0.195 176.493 176.300 -0.003 0.000 0.988 189 R CA 0.527 56.625 56.100 -0.003 0.000 1.041 189 R CB -1.040 29.257 30.300 -0.005 0.000 0.926 189 R HN 0.442 nan 8.270 nan 0.000 0.476 190 N N -0.194 118.505 118.700 -0.002 0.000 0.000 190 N HA 0.075 4.816 4.740 0.002 0.000 0.000 190 N C -0.501 175.005 175.510 -0.006 0.000 0.000 190 N CA -0.663 52.383 53.050 -0.006 0.000 0.000 190 N CB 0.950 39.431 38.487 -0.011 0.000 0.000 190 N HN -0.300 nan 8.380 nan 0.000 0.000 191 K N 0.975 121.373 120.400 -0.003 0.000 2.442 191 K HA -0.159 4.162 4.320 0.002 0.000 0.200 191 K C 1.659 178.247 176.600 -0.021 0.000 1.045 191 K CA 0.732 57.018 56.287 -0.001 0.000 0.937 191 K CB -0.121 32.383 32.500 0.007 0.000 0.757 191 K HN 0.623 nan 8.250 nan 0.000 0.474 192 R N 0.814 121.292 120.500 -0.037 0.000 2.189 192 R HA -0.033 4.308 4.340 0.002 0.000 0.218 192 R C 0.897 177.155 176.300 -0.069 0.000 1.074 192 R CA 0.833 56.888 56.100 -0.076 0.000 0.991 192 R CB 0.080 30.335 30.300 -0.076 0.000 0.883 192 R HN 0.146 nan 8.270 nan 0.000 0.457 193 G N -0.183 108.596 108.800 -0.035 0.000 2.613 193 G HA2 0.475 4.437 3.960 0.002 0.000 0.303 193 G HA3 0.475 4.437 3.960 0.002 0.000 0.303 193 G C -1.401 173.498 174.900 -0.001 0.000 1.312 193 G CA -0.434 44.653 45.100 -0.022 0.000 1.036 193 G HN 0.075 nan 8.290 nan 0.000 0.513 194 V N -0.679 119.242 119.914 0.012 0.000 3.120 194 V HA 0.565 4.686 4.120 0.002 0.000 0.303 194 V C -1.544 174.581 176.094 0.052 0.000 1.238 194 V CA -0.936 61.386 62.300 0.037 0.000 1.008 194 V CB 2.159 33.998 31.823 0.026 0.000 1.064 194 V HN 0.551 nan 8.190 nan 0.000 0.434 195 I N 6.012 126.641 120.570 0.098 0.000 2.406 195 I HA 0.480 4.651 4.170 0.002 0.000 0.290 195 I C -0.475 175.738 176.117 0.161 0.000 0.999 195 I CA -0.533 60.833 61.300 0.110 0.000 1.124 195 I CB 1.691 39.754 38.000 0.106 0.000 1.289 195 I HN 0.384 nan 8.210 nan 0.000 0.441 196 I N 5.770 126.403 120.570 0.105 0.000 2.337 196 I HA 0.233 4.404 4.170 0.002 0.000 0.285 196 I C 0.561 176.743 176.117 0.109 0.000 1.041 196 I CA -0.719 60.639 61.300 0.097 0.000 1.199 196 I CB 0.705 38.730 38.000 0.043 0.000 1.370 196 I HN 0.524 nan 8.210 nan 0.000 0.470 197 K N 4.695 125.207 120.400 0.186 0.000 2.412 197 K HA 0.284 4.605 4.320 0.002 0.000 0.284 197 K C 1.155 177.805 176.600 0.082 0.000 1.046 197 K CA 1.002 57.377 56.287 0.147 0.000 0.999 197 K CB 0.380 33.036 32.500 0.260 0.000 0.941 197 K HN 0.903 nan 8.250 nan 0.000 0.474 198 G N 3.134 111.962 108.800 0.048 0.000 2.199 198 G HA2 -0.260 3.701 3.960 0.002 0.000 0.254 198 G HA3 -0.260 3.701 3.960 0.002 0.000 0.254 198 G C -0.207 174.706 174.900 0.021 0.000 0.982 198 G CA 0.080 45.198 45.100 0.030 0.000 0.632 198 G HN 0.575 nan 8.290 nan 0.000 0.529 199 L N 2.449 123.685 121.223 0.022 0.000 2.500 199 L HA 0.445 4.786 4.340 0.002 0.000 0.272 199 L C 0.472 177.340 176.870 -0.002 0.000 1.149 199 L CA -0.503 54.343 54.840 0.010 0.000 0.897 199 L CB 0.194 42.258 42.059 0.009 0.000 1.178 199 L HN 0.202 nan 8.230 nan 0.000 0.473 200 E N 4.986 125.181 120.200 -0.008 0.000 2.360 200 E HA 0.101 4.452 4.350 0.002 0.000 0.269 200 E C -0.563 176.015 176.600 -0.037 0.000 1.022 200 E CA 0.187 56.576 56.400 -0.017 0.000 0.887 200 E CB 0.582 30.273 29.700 -0.015 0.000 0.990 200 E HN 0.546 nan 8.360 nan 0.000 0.426 201 E N 2.860 123.040 120.200 -0.033 0.000 2.141 201 E HA 0.319 4.670 4.350 0.002 0.000 0.259 201 E C -0.376 176.200 176.600 -0.039 0.000 0.883 201 E CA -0.348 56.026 56.400 -0.043 0.000 0.744 201 E CB 1.117 30.801 29.700 -0.026 0.000 1.150 201 E HN 0.333 nan 8.360 nan 0.000 0.420 202 I N 2.698 123.238 120.570 -0.050 0.000 2.315 202 I HA 0.134 4.305 4.170 0.002 0.000 0.291 202 I C 0.349 176.436 176.117 -0.050 0.000 1.006 202 I CA -0.361 60.916 61.300 -0.037 0.000 1.265 202 I CB 1.394 39.377 38.000 -0.027 0.000 1.387 202 I HN 0.304 nan 8.210 nan 0.000 0.475 203 T N 6.041 120.543 114.554 -0.088 0.000 2.851 203 T HA 0.202 4.553 4.350 0.002 0.000 0.298 203 T C 0.109 174.652 174.700 -0.262 0.000 0.977 203 T CA -0.340 61.638 62.100 -0.202 0.000 1.126 203 T CB 0.915 69.574 68.868 -0.348 0.000 0.916 203 T HN 0.225 nan 8.240 nan 0.000 0.529 204 V N 5.604 125.451 119.914 -0.113 0.000 2.304 204 V HA 0.145 4.266 4.120 0.002 0.000 0.269 204 V C 1.235 177.371 176.094 0.070 0.000 1.036 204 V CA -0.614 61.721 62.300 0.057 0.000 0.840 204 V CB 0.233 32.230 31.823 0.290 0.000 1.036 204 V HN 0.940 nan 8.190 nan 0.000 0.466 205 H N 3.816 122.953 119.070 0.110 0.000 2.423 205 H HA -0.008 4.549 4.556 0.002 0.000 0.297 205 H C 0.740 176.027 175.328 -0.068 0.000 1.075 205 H CA 1.558 57.629 56.048 0.037 0.000 1.342 205 H CB 0.398 30.152 29.762 -0.013 0.000 1.395 205 H HN 0.828 nan 8.280 nan 0.000 0.530 206 N N -1.233 117.363 118.700 -0.172 0.000 3.116 206 N HA 0.042 4.784 4.740 0.002 0.000 0.244 206 N C 0.305 175.249 175.510 -0.944 0.000 1.485 206 N CA -0.769 51.857 53.050 -0.706 0.000 0.884 206 N CB 1.443 39.755 38.487 -0.291 0.000 1.415 206 N HN -0.252 nan 8.380 nan 0.000 0.524 207 K N -0.914 118.878 120.400 -1.013 0.000 2.152 207 K HA -0.135 4.186 4.320 0.002 0.000 0.206 207 K C -0.191 176.484 176.600 0.126 0.000 1.048 207 K CA 1.730 57.843 56.287 -0.291 0.000 0.933 207 K CB -0.338 32.139 32.500 -0.039 0.000 0.721 207 K HN 0.536 nan 8.250 nan 0.000 0.447 208 D N 0.757 121.187 120.400 0.050 0.000 2.378 208 D HA -0.060 4.581 4.640 0.002 0.000 0.227 208 D C 0.718 177.081 176.300 0.104 0.000 1.012 208 D CA 0.727 54.818 54.000 0.152 0.000 0.905 208 D CB 0.286 41.140 40.800 0.090 0.000 0.895 208 D HN 0.432 nan 8.370 nan 0.000 0.532 209 E N -0.350 119.882 120.200 0.054 0.000 2.473 209 E HA -0.013 4.338 4.350 0.002 0.000 0.204 209 E C 2.123 178.733 176.600 0.018 0.000 0.994 209 E CA -0.048 56.380 56.400 0.047 0.000 0.945 209 E CB 0.800 30.544 29.700 0.073 0.000 0.990 209 E HN 0.133 nan 8.360 nan 0.000 0.493 210 V N -0.012 119.911 119.914 0.015 0.000 2.427 210 V HA -0.248 3.873 4.120 0.002 0.000 0.248 210 V C 2.079 177.994 176.094 -0.298 0.000 1.051 210 V CA 1.438 63.702 62.300 -0.061 0.000 1.048 210 V CB -0.582 31.267 31.823 0.044 0.000 0.666 210 V HN 0.219 nan 8.190 nan 0.000 0.456 211 Y N 1.250 121.115 120.300 -0.726 0.000 2.181 211 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 211 Y C 2.824 178.504 175.900 -0.366 0.000 1.146 211 Y CA 2.502 60.107 58.100 -0.825 0.000 1.164 211 Y CB -0.440 37.293 38.460 -1.211 0.000 0.982 211 Y HN 0.434 nan 8.280 nan 0.000 0.515 212 Q N -0.082 119.576 119.800 -0.237 0.000 2.124 212 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 212 Q C 2.180 178.066 176.000 -0.191 0.000 0.977 212 Q CA 2.055 57.746 55.803 -0.188 0.000 0.850 212 Q CB -0.254 28.450 28.738 -0.056 0.000 0.901 212 Q HN 0.626 nan 8.270 nan 0.000 0.429 213 I N 0.324 120.809 120.570 -0.142 0.000 2.226 213 I HA -0.311 3.860 4.170 0.002 0.000 0.245 213 I C 2.051 178.108 176.117 -0.100 0.000 1.100 213 I CA 0.968 62.224 61.300 -0.075 0.000 1.374 213 I CB -0.235 37.766 38.000 0.001 0.000 1.057 213 I HN 0.275 nan 8.210 nan 0.000 0.413 214 L N 0.165 121.269 121.223 -0.198 0.000 2.093 214 L HA -0.181 4.160 4.340 0.002 0.000 0.208 214 L C 2.449 179.154 176.870 -0.275 0.000 1.085 214 L CA 1.340 56.052 54.840 -0.213 0.000 0.755 214 L CB -0.670 41.197 42.059 -0.321 0.000 0.904 214 L HN 0.273 nan 8.230 nan 0.000 0.435 215 E N 0.505 120.454 120.200 -0.419 0.000 2.077 215 E HA -0.224 4.127 4.350 0.002 0.000 0.193 215 E C 2.193 178.691 176.600 -0.171 0.000 0.989 215 E CA 1.131 57.332 56.400 -0.332 0.000 0.800 215 E CB 0.013 29.500 29.700 -0.356 0.000 0.746 215 E HN 0.412 nan 8.360 nan 0.000 0.452 216 K N 0.104 120.423 120.400 -0.136 0.000 2.103 216 K HA -0.123 4.198 4.320 0.002 0.000 0.207 216 K C 2.194 178.759 176.600 -0.059 0.000 1.048 216 K CA 1.132 57.371 56.287 -0.080 0.000 0.930 216 K CB -0.286 32.179 32.500 -0.059 0.000 0.716 216 K HN 0.153 nan 8.250 nan 0.000 0.444 217 G N 1.136 109.908 108.800 -0.046 0.000 2.433 217 G HA2 -0.294 3.667 3.960 0.002 0.000 0.216 217 G HA3 -0.294 3.667 3.960 0.002 0.000 0.216 217 G C 1.624 176.509 174.900 -0.024 0.000 1.186 217 G CA 1.039 46.135 45.100 -0.006 0.000 0.779 217 G HN 0.365 nan 8.290 nan 0.000 0.543 218 A N 1.292 124.081 122.820 -0.051 0.000 1.865 218 A HA 0.143 4.464 4.320 0.002 0.000 0.217 218 A C 2.864 180.414 177.584 -0.056 0.000 1.191 218 A CA 2.721 54.728 52.037 -0.050 0.000 0.623 218 A CB -1.018 17.940 19.000 -0.070 0.000 0.826 218 A HN 0.925 nan 8.150 nan 0.000 0.444 219 A N -0.455 122.326 122.820 -0.065 0.000 1.883 219 A HA -0.215 4.106 4.320 0.002 0.000 0.217 219 A C 2.153 179.691 177.584 -0.078 0.000 1.186 219 A CA 2.193 54.191 52.037 -0.065 0.000 0.624 219 A CB -0.511 18.454 19.000 -0.060 0.000 0.822 219 A HN 0.560 nan 8.150 nan 0.000 0.444 220 K N -0.610 119.745 120.400 -0.076 0.000 2.147 220 K HA -0.109 4.213 4.320 0.002 0.000 0.205 220 K C 2.233 178.741 176.600 -0.153 0.000 1.049 220 K CA 1.202 57.431 56.287 -0.096 0.000 0.936 220 K CB -0.127 32.333 32.500 -0.067 0.000 0.722 220 K HN 0.444 nan 8.250 nan 0.000 0.446 221 R N -0.513 119.912 120.500 -0.126 0.000 2.115 221 R HA -0.066 4.275 4.340 0.002 0.000 0.230 221 R C 2.130 178.297 176.300 -0.222 0.000 1.111 221 R CA 1.685 57.681 56.100 -0.173 0.000 0.976 221 R CB -0.243 30.037 30.300 -0.033 0.000 0.870 221 R HN 0.211 nan 8.270 nan 0.000 0.445 222 T N 0.072 114.541 114.554 -0.143 0.000 2.746 222 T HA -0.169 4.182 4.350 0.002 0.000 0.267 222 T C 2.014 176.611 174.700 -0.171 0.000 1.039 222 T CA 1.986 64.010 62.100 -0.126 0.000 1.142 222 T CB -0.361 68.457 68.868 -0.083 0.000 0.866 222 T HN 0.529 nan 8.240 nan 0.000 0.444 223 T N 0.930 115.373 114.554 -0.186 0.000 2.821 223 T HA 0.074 4.425 4.350 0.002 0.000 0.267 223 T C 2.284 176.801 174.700 -0.306 0.000 1.046 223 T CA 1.078 63.061 62.100 -0.195 0.000 1.139 223 T CB -0.605 68.168 68.868 -0.158 0.000 0.871 223 T HN 0.317 nan 8.240 nan 0.000 0.454 224 A N 2.184 124.723 122.820 -0.470 0.000 1.883 224 A HA 0.218 4.539 4.320 0.002 0.000 0.217 224 A C 2.875 180.013 177.584 -0.742 0.000 1.186 224 A CA 2.212 53.755 52.037 -0.823 0.000 0.624 224 A CB -1.524 16.602 19.000 -1.457 0.000 0.822 224 A HN 0.824 nan 8.150 nan 0.000 0.444 225 A N -1.225 121.280 122.820 -0.525 0.000 1.940 225 A HA -0.108 4.213 4.320 0.002 0.000 0.219 225 A C 2.288 179.767 177.584 -0.176 0.000 1.176 225 A CA 2.342 54.235 52.037 -0.241 0.000 0.631 225 A CB -1.258 17.675 19.000 -0.111 0.000 0.814 225 A HN 0.445 nan 8.150 nan 0.000 0.446 226 T N 0.064 114.510 114.554 -0.181 0.000 2.746 226 T HA -0.042 4.309 4.350 0.002 0.000 0.267 226 T C 1.736 176.361 174.700 -0.124 0.000 1.039 226 T CA 1.447 63.473 62.100 -0.124 0.000 1.142 226 T CB -0.255 68.547 68.868 -0.110 0.000 0.866 226 T HN 0.372 nan 8.240 nan 0.000 0.444 227 L N -0.649 120.467 121.223 -0.179 0.000 2.209 227 L HA 0.264 4.605 4.340 0.002 0.000 0.207 227 L C 0.699 177.480 176.870 -0.149 0.000 1.094 227 L CA 0.610 55.359 54.840 -0.152 0.000 0.790 227 L CB -0.002 41.952 42.059 -0.175 0.000 0.932 227 L HN 0.226 nan 8.230 nan 0.000 0.447 228 M N 0.089 119.550 119.600 -0.232 0.000 2.311 228 M HA 0.271 4.752 4.480 0.002 0.000 0.325 228 M C -0.795 175.452 176.300 -0.089 0.000 1.061 228 M CA -0.748 54.415 55.300 -0.228 0.000 0.957 228 M CB 1.696 33.910 32.600 -0.644 0.000 1.646 228 M HN -0.068 nan 8.290 nan 0.000 0.434 229 N N 2.189 120.927 118.700 0.064 0.000 2.412 229 N HA 0.152 4.893 4.740 0.002 0.000 0.258 229 N C 0.528 176.135 175.510 0.162 0.000 1.236 229 N CA 0.522 53.637 53.050 0.108 0.000 0.882 229 N CB 0.536 39.099 38.487 0.125 0.000 1.066 229 N HN 0.949 nan 8.380 nan 0.000 0.465 230 A N 1.347 124.227 122.820 0.100 0.000 2.665 230 A HA -0.292 4.029 4.320 0.002 0.000 0.301 230 A C 1.192 178.857 177.584 0.134 0.000 1.509 230 A CA 1.089 53.182 52.037 0.094 0.000 0.789 230 A CB -2.395 16.647 19.000 0.071 0.000 1.024 230 A HN 0.815 nan 8.150 nan 0.000 0.460 231 Y N 1.437 121.719 120.300 -0.030 0.000 2.081 231 Y HA -0.286 4.265 4.550 0.002 0.000 0.280 231 Y C 2.634 178.519 175.900 -0.024 0.000 1.163 231 Y CA 3.183 61.220 58.100 -0.105 0.000 1.135 231 Y CB -0.373 37.900 38.460 -0.310 0.000 0.970 231 Y HN 0.917 nan 8.280 nan 0.000 0.498 232 S N -1.161 114.587 115.700 0.081 0.000 2.419 232 S HA -0.178 4.293 4.470 0.002 0.000 0.233 232 S C 1.957 176.513 174.600 -0.074 0.000 1.016 232 S CA 1.238 59.444 58.200 0.010 0.000 0.974 232 S CB -0.939 62.299 63.200 0.063 0.000 0.786 232 S HN 0.576 nan 8.310 nan 0.000 0.492 233 S N 0.336 115.998 115.700 -0.064 0.000 2.503 233 S HA 0.308 4.779 4.470 0.002 0.000 0.215 233 S C 1.654 176.172 174.600 -0.135 0.000 1.003 233 S CA -0.407 57.740 58.200 -0.088 0.000 0.910 233 S CB -0.106 63.061 63.200 -0.056 0.000 0.790 233 S HN 0.460 nan 8.310 nan 0.000 0.514 234 R N 1.732 122.157 120.500 -0.124 0.000 2.397 234 R HA 0.315 4.656 4.340 0.002 0.000 0.241 234 R C 0.099 176.241 176.300 -0.264 0.000 0.914 234 R CA 0.372 56.373 56.100 -0.165 0.000 1.071 234 R CB 0.797 31.053 30.300 -0.072 0.000 1.116 234 R HN 0.558 nan 8.270 nan 0.000 0.524 235 S N -0.455 115.058 115.700 -0.311 0.000 2.617 235 S HA 0.364 4.835 4.470 0.002 0.000 0.283 235 S C -0.483 173.910 174.600 -0.345 0.000 1.189 235 S CA -0.818 57.180 58.200 -0.336 0.000 1.036 235 S CB 1.344 64.132 63.200 -0.686 0.000 1.014 235 S HN 0.108 nan 8.310 nan 0.000 0.522 236 H N 1.127 120.190 119.070 -0.013 0.000 2.466 236 H HA 0.573 5.130 4.556 0.002 0.000 0.338 236 H C -0.375 174.993 175.328 0.067 0.000 1.091 236 H CA -0.468 55.603 56.048 0.039 0.000 1.207 236 H CB 1.761 31.569 29.762 0.076 0.000 1.466 236 H HN 0.831 nan 8.280 nan 0.000 0.493 237 S N 1.859 117.672 115.700 0.188 0.000 2.502 237 S HA 0.467 4.938 4.470 0.002 0.000 0.304 237 S C -0.512 174.184 174.600 0.160 0.000 1.097 237 S CA -0.813 57.487 58.200 0.168 0.000 1.045 237 S CB 1.499 64.787 63.200 0.146 0.000 1.019 237 S HN 0.261 nan 8.310 nan 0.000 0.481 238 V N 4.368 124.367 119.914 0.142 0.000 2.304 238 V HA 0.425 4.546 4.120 0.002 0.000 0.278 238 V C -0.989 175.174 176.094 0.116 0.000 1.018 238 V CA -0.568 61.795 62.300 0.104 0.000 0.814 238 V CB 0.286 32.144 31.823 0.058 0.000 1.021 238 V HN 0.901 nan 8.190 nan 0.000 0.440 239 F N 4.148 124.103 119.950 0.008 0.000 2.371 239 F HA 0.577 5.105 4.527 0.002 0.000 0.363 239 F C 0.627 176.423 175.800 -0.007 0.000 1.122 239 F CA 0.095 58.100 58.000 0.007 0.000 1.129 239 F CB 1.025 40.029 39.000 0.006 0.000 1.173 239 F HN 0.425 nan 8.300 nan 0.000 0.489 240 S N 4.815 120.451 115.700 -0.107 0.000 2.509 240 S HA 0.631 5.102 4.470 0.002 0.000 0.297 240 S C -0.962 173.612 174.600 -0.044 0.000 1.118 240 S CA -0.752 57.432 58.200 -0.026 0.000 1.074 240 S CB 1.884 65.047 63.200 -0.061 0.000 1.038 240 S HN 0.544 nan 8.310 nan 0.000 0.498 241 V N 3.825 123.775 119.914 0.062 0.000 2.409 241 V HA 0.536 4.657 4.120 0.002 0.000 0.290 241 V C -0.718 175.391 176.094 0.024 0.000 1.017 241 V CA -0.112 62.231 62.300 0.071 0.000 0.841 241 V CB 1.395 33.315 31.823 0.162 0.000 1.003 241 V HN 0.903 nan 8.190 nan 0.000 0.426 242 T N 8.481 123.043 114.554 0.013 0.000 2.795 242 T HA 0.627 4.978 4.350 0.002 0.000 0.282 242 T C -0.239 174.473 174.700 0.020 0.000 0.980 242 T CA -0.061 62.034 62.100 -0.009 0.000 1.012 242 T CB 0.961 69.831 68.868 0.003 0.000 0.936 242 T HN 0.573 nan 8.240 nan 0.000 0.457 243 I N 3.431 123.981 120.570 -0.034 0.000 2.420 243 I HA 0.276 4.447 4.170 0.002 0.000 0.282 243 I C -0.432 175.675 176.117 -0.016 0.000 1.019 243 I CA -0.862 60.451 61.300 0.022 0.000 1.130 243 I CB 0.873 38.857 38.000 -0.028 0.000 1.262 243 I HN 0.600 nan 8.210 nan 0.000 0.454 244 H N 6.660 125.765 119.070 0.060 0.000 2.668 244 H HA 0.500 5.057 4.556 0.002 0.000 0.303 244 H C -0.388 174.993 175.328 0.088 0.000 1.074 244 H CA 0.255 56.333 56.048 0.050 0.000 1.406 244 H CB 0.850 30.634 29.762 0.037 0.000 1.442 244 H HN 0.447 nan 8.280 nan 0.000 0.482 245 M N 2.762 122.442 119.600 0.133 0.000 2.456 245 M HA 0.352 4.833 4.480 0.002 0.000 0.324 245 M C -0.458 175.900 176.300 0.096 0.000 1.124 245 M CA -0.620 54.755 55.300 0.126 0.000 0.959 245 M CB 2.164 34.800 32.600 0.059 0.000 1.692 245 M HN 0.391 nan 8.290 nan 0.000 0.444 246 K N 2.755 123.216 120.400 0.103 0.000 2.579 246 K HA 0.405 4.726 4.320 0.002 0.000 0.250 246 K C -1.363 175.275 176.600 0.064 0.000 0.952 246 K CA -0.263 56.067 56.287 0.071 0.000 0.857 246 K CB 1.526 34.066 32.500 0.067 0.000 1.123 246 K HN 0.716 nan 8.250 nan 0.000 0.433 247 E N 1.302 121.529 120.200 0.044 0.000 2.248 247 E HA 0.316 4.667 4.350 0.002 0.000 0.272 247 E C -0.946 175.672 176.600 0.030 0.000 1.008 247 E CA -0.742 55.681 56.400 0.038 0.000 0.856 247 E CB 2.026 31.741 29.700 0.026 0.000 1.120 247 E HN 0.348 nan 8.360 nan 0.000 0.397 248 T N 1.584 116.155 114.554 0.029 0.000 2.840 248 T HA 0.248 4.599 4.350 0.002 0.000 0.287 248 T C -0.131 174.580 174.700 0.019 0.000 0.991 248 T CA -0.830 61.283 62.100 0.023 0.000 0.964 248 T CB 1.172 70.055 68.868 0.024 0.000 0.954 248 T HN 0.607 nan 8.240 nan 0.000 0.438 249 T N 0.679 115.242 114.554 0.015 0.000 2.754 249 T HA 0.383 4.734 4.350 0.002 0.000 0.286 249 T C 1.532 176.239 174.700 0.012 0.000 0.997 249 T CA -0.777 61.331 62.100 0.013 0.000 0.982 249 T CB 0.459 69.333 68.868 0.010 0.000 1.027 249 T HN 0.518 nan 8.240 nan 0.000 0.529 250 I N -0.202 120.374 120.570 0.011 0.000 2.700 250 I HA -0.099 4.072 4.170 0.002 0.000 0.261 250 I C 0.958 177.081 176.117 0.009 0.000 1.219 250 I CA 1.370 62.676 61.300 0.010 0.000 1.463 250 I CB -0.104 37.902 38.000 0.010 0.000 1.092 250 I HN 0.571 nan 8.210 nan 0.000 0.452 251 D N 0.621 121.026 120.400 0.008 0.000 2.339 251 D HA 0.158 4.799 4.640 0.002 0.000 0.217 251 D C 1.540 177.844 176.300 0.007 0.000 1.050 251 D CA 0.937 54.941 54.000 0.007 0.000 0.856 251 D CB 0.490 41.294 40.800 0.006 0.000 0.922 251 D HN 0.493 nan 8.370 nan 0.000 0.518 252 G N 1.372 110.178 108.800 0.009 0.000 2.179 252 G HA2 -0.305 3.656 3.960 0.002 0.000 0.260 252 G HA3 -0.305 3.656 3.960 0.002 0.000 0.260 252 G C 0.348 175.254 174.900 0.009 0.000 0.977 252 G CA 0.273 45.379 45.100 0.009 0.000 0.641 252 G HN 0.428 nan 8.290 nan 0.000 0.533 253 E N 0.855 121.060 120.200 0.009 0.000 2.366 253 E HA 0.408 4.759 4.350 0.002 0.000 0.266 253 E C -0.079 176.527 176.600 0.010 0.000 1.051 253 E CA -0.226 56.179 56.400 0.008 0.000 0.884 253 E CB 0.352 30.055 29.700 0.006 0.000 1.006 253 E HN 0.508 nan 8.360 nan 0.000 0.417 254 E N 3.184 123.390 120.200 0.011 0.000 2.179 254 E HA 0.347 4.698 4.350 0.002 0.000 0.275 254 E C -0.859 175.748 176.600 0.012 0.000 0.945 254 E CA -0.552 55.856 56.400 0.014 0.000 0.792 254 E CB 1.461 31.170 29.700 0.016 0.000 1.125 254 E HN 0.374 nan 8.360 nan 0.000 0.397 255 L N 3.091 124.322 121.223 0.013 0.000 2.325 255 L HA 0.456 4.798 4.340 0.002 0.000 0.281 255 L C -0.330 176.547 176.870 0.011 0.000 1.004 255 L CA -1.217 53.627 54.840 0.007 0.000 0.823 255 L CB 1.246 43.307 42.059 0.003 0.000 1.236 255 L HN 0.312 nan 8.230 nan 0.000 0.415 256 V N 0.468 120.386 119.914 0.006 0.000 2.483 256 V HA 0.611 4.732 4.120 0.002 0.000 0.295 256 V C -0.347 175.739 176.094 -0.013 0.000 1.035 256 V CA -0.662 61.646 62.300 0.013 0.000 0.896 256 V CB 1.507 33.346 31.823 0.027 0.000 0.986 256 V HN 0.734 nan 8.190 nan 0.000 0.447 257 K N 4.880 125.270 120.400 -0.017 0.000 2.371 257 K HA 0.736 5.057 4.320 0.002 0.000 0.251 257 K C -1.366 175.185 176.600 -0.082 0.000 0.934 257 K CA -0.659 55.593 56.287 -0.059 0.000 0.798 257 K CB 2.730 35.196 32.500 -0.057 0.000 1.204 257 K HN 0.726 nan 8.250 nan 0.000 0.427 258 I N 1.700 122.190 120.570 -0.133 0.000 2.439 258 I HA 0.325 4.496 4.170 0.002 0.000 0.283 258 I C -0.119 175.897 176.117 -0.168 0.000 1.023 258 I CA -0.720 60.453 61.300 -0.212 0.000 1.100 258 I CB 2.050 39.897 38.000 -0.254 0.000 1.238 258 I HN 0.663 nan 8.210 nan 0.000 0.445 259 G N 5.175 113.887 108.800 -0.146 0.000 2.470 259 G HA2 0.587 4.548 3.960 0.002 0.000 0.320 259 G HA3 0.587 4.548 3.960 0.002 0.000 0.320 259 G C -1.277 173.575 174.900 -0.080 0.000 1.245 259 G CA -0.520 44.528 45.100 -0.087 0.000 0.935 259 G HN 0.509 nan 8.290 nan 0.000 0.476 260 K N 1.841 122.210 120.400 -0.050 0.000 2.397 260 K HA 0.570 4.891 4.320 0.002 0.000 0.253 260 K C -1.703 174.889 176.600 -0.014 0.000 0.932 260 K CA -0.842 55.422 56.287 -0.037 0.000 0.795 260 K CB 2.080 34.553 32.500 -0.045 0.000 1.159 260 K HN 0.349 nan 8.250 nan 0.000 0.424 261 L N 3.821 125.044 121.223 -0.001 0.000 2.333 261 L HA 0.476 4.817 4.340 0.002 0.000 0.280 261 L C -1.616 175.262 176.870 0.013 0.000 1.004 261 L CA -0.127 54.716 54.840 0.005 0.000 0.820 261 L CB 1.406 43.476 42.059 0.018 0.000 1.247 261 L HN 0.621 nan 8.230 nan 0.000 0.416 262 N N 5.589 124.273 118.700 -0.026 0.000 2.424 262 N HA 0.586 5.327 4.740 0.002 0.000 0.271 262 N C -1.359 174.110 175.510 -0.069 0.000 0.985 262 N CA -0.397 52.628 53.050 -0.042 0.000 0.921 262 N CB 1.493 39.918 38.487 -0.103 0.000 1.149 262 N HN 0.509 nan 8.380 nan 0.000 0.492 263 L N 2.642 123.871 121.223 0.011 0.000 2.277 263 L HA 0.471 4.812 4.340 0.002 0.000 0.284 263 L C -0.823 176.052 176.870 0.008 0.000 1.028 263 L CA -0.952 53.887 54.840 -0.001 0.000 0.835 263 L CB 0.919 43.001 42.059 0.038 0.000 1.215 263 L HN 0.245 nan 8.230 nan 0.000 0.425 264 V N 1.611 121.482 119.914 -0.072 0.000 2.350 264 V HA 0.221 4.342 4.120 0.002 0.000 0.276 264 V C -0.193 175.973 176.094 0.121 0.000 1.028 264 V CA -0.494 61.809 62.300 0.006 0.000 0.860 264 V CB 1.674 33.424 31.823 -0.121 0.000 0.990 264 V HN 0.569 nan 8.190 nan 0.000 0.453 265 D N 5.529 126.007 120.400 0.131 0.000 2.443 265 D HA 0.358 5.000 4.640 0.002 0.000 0.221 265 D C -0.094 176.293 176.300 0.145 0.000 1.097 265 D CA -0.167 53.902 54.000 0.116 0.000 0.865 265 D CB 0.805 41.648 40.800 0.072 0.000 1.034 265 D HN 0.384 nan 8.370 nan 0.000 0.511 266 L N 1.786 123.120 121.223 0.184 0.000 2.466 266 L HA 0.406 4.747 4.340 0.002 0.000 0.257 266 L C 1.181 178.022 176.870 -0.048 0.000 1.189 266 L CA -0.881 54.089 54.840 0.217 0.000 0.813 266 L CB 0.623 42.840 42.059 0.264 0.000 1.118 266 L HN 0.352 nan 8.230 nan 0.000 0.471 267 A N 0.931 123.581 122.820 -0.282 0.000 2.445 267 A HA 0.418 4.739 4.320 0.002 0.000 0.242 267 A C 0.631 178.052 177.584 -0.271 0.000 1.075 267 A CA 0.085 51.887 52.037 -0.392 0.000 0.777 267 A CB -0.051 18.559 19.000 -0.649 0.000 1.013 267 A HN 0.812 nan 8.150 nan 0.000 0.493 268 G N 0.442 109.101 108.800 -0.235 0.000 2.321 268 G HA2 0.302 4.264 3.960 0.002 0.000 0.237 268 G HA3 0.302 4.264 3.960 0.002 0.000 0.237 268 G C 0.966 175.700 174.900 -0.277 0.000 1.282 268 G CA 0.375 45.330 45.100 -0.242 0.000 0.886 268 G HN 1.495 nan 8.290 nan 0.000 0.528 269 S N 0.684 116.149 115.700 -0.392 0.000 2.631 269 S HA 0.036 4.507 4.470 0.002 0.000 0.217 269 S C 0.827 175.311 174.600 -0.193 0.000 0.958 269 S CA 0.087 58.059 58.200 -0.380 0.000 0.920 269 S CB -0.084 62.672 63.200 -0.740 0.000 0.776 269 S HN 0.785 nan 8.310 nan 0.000 0.517 270 E N 2.835 122.944 120.200 -0.153 0.000 2.373 270 E HA 0.331 4.682 4.350 0.002 0.000 0.267 270 E C -0.106 176.457 176.600 -0.061 0.000 1.032 270 E CA -0.249 56.097 56.400 -0.090 0.000 0.889 270 E CB 0.281 29.933 29.700 -0.079 0.000 0.984 270 E HN 0.783 nan 8.360 nan 0.000 0.425 288 I N -1.944 118.604 120.570 -0.037 0.000 2.607 288 I HA 0.623 4.794 4.170 0.002 0.000 0.305 288 I C -0.495 175.597 176.117 -0.042 0.000 0.995 288 I CA -0.695 60.587 61.300 -0.030 0.000 1.148 288 I CB 1.973 39.965 38.000 -0.014 0.000 1.323 288 I HN 0.458 nan 8.210 nan 0.000 0.461 289 N N 3.141 121.826 118.700 -0.025 0.000 2.609 289 N HA 0.098 4.839 4.740 0.002 0.000 0.234 289 N C 0.766 176.299 175.510 0.037 0.000 1.001 289 N CA -0.427 52.620 53.050 -0.005 0.000 0.926 289 N CB 0.891 39.380 38.487 0.003 0.000 1.130 289 N HN 0.705 nan 8.380 nan 0.000 0.510 290 Q N 1.390 121.203 119.800 0.022 0.000 2.112 290 Q HA -0.137 4.204 4.340 0.002 0.000 0.206 290 Q C 1.248 177.266 176.000 0.031 0.000 0.987 290 Q CA 1.878 57.694 55.803 0.023 0.000 0.858 290 Q CB -0.108 28.636 28.738 0.010 0.000 0.905 290 Q HN 0.555 nan 8.270 nan 0.000 0.420 291 S N -0.455 115.271 115.700 0.044 0.000 2.368 291 S HA -0.076 4.395 4.470 0.002 0.000 0.224 291 S C 1.589 176.181 174.600 -0.014 0.000 1.029 291 S CA 0.948 59.130 58.200 -0.030 0.000 0.988 291 S CB -0.352 62.746 63.200 -0.170 0.000 0.838 291 S HN 0.407 nan 8.310 nan 0.000 0.462 292 L N 1.376 122.676 121.223 0.128 0.000 2.046 292 L HA -0.006 4.335 4.340 0.002 0.000 0.208 292 L C 1.862 178.798 176.870 0.110 0.000 1.077 292 L CA 1.437 56.376 54.840 0.165 0.000 0.747 292 L CB -0.666 41.507 42.059 0.191 0.000 0.896 292 L HN 0.183 nan 8.230 nan 0.000 0.432 293 L N -0.777 120.492 121.223 0.077 0.000 1.989 293 L HA -0.216 4.125 4.340 0.002 0.000 0.211 293 L C 2.507 179.405 176.870 0.046 0.000 1.071 293 L CA 2.350 57.226 54.840 0.062 0.000 0.749 293 L CB -1.607 40.475 42.059 0.038 0.000 0.890 293 L HN 0.297 nan 8.230 nan 0.000 0.431 294 T N -0.442 114.127 114.554 0.025 0.000 2.788 294 T HA -0.196 4.155 4.350 0.002 0.000 0.268 294 T C 1.867 176.562 174.700 -0.009 0.000 1.044 294 T CA 1.296 63.396 62.100 -0.001 0.000 1.139 294 T CB -0.400 68.466 68.868 -0.004 0.000 0.867 294 T HN 0.175 nan 8.240 nan 0.000 0.454 295 L N 1.746 122.979 121.223 0.015 0.000 2.012 295 L HA 0.039 4.380 4.340 0.002 0.000 0.210 295 L C 2.559 179.440 176.870 0.018 0.000 1.073 295 L CA 2.169 57.017 54.840 0.012 0.000 0.748 295 L CB -1.224 40.860 42.059 0.042 0.000 0.891 295 L HN 0.274 nan 8.230 nan 0.000 0.431 296 G N -0.935 107.930 108.800 0.108 0.000 2.418 296 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 296 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 296 G C 1.740 176.608 174.900 -0.053 0.000 1.158 296 G CA 0.868 46.025 45.100 0.096 0.000 0.771 296 G HN 0.427 nan 8.290 nan 0.000 0.545 297 R N -0.369 120.107 120.500 -0.040 0.000 2.115 297 R HA 0.070 4.411 4.340 0.002 0.000 0.226 297 R C 2.624 178.838 176.300 -0.143 0.000 1.100 297 R CA 0.751 56.803 56.100 -0.079 0.000 0.980 297 R CB -0.400 29.867 30.300 -0.056 0.000 0.875 297 R HN 0.276 nan 8.270 nan 0.000 0.445 298 V N 1.206 121.022 119.914 -0.164 0.000 2.343 298 V HA -0.229 3.892 4.120 0.002 0.000 0.247 298 V C 2.159 178.116 176.094 -0.230 0.000 1.051 298 V CA 1.706 63.853 62.300 -0.255 0.000 1.036 298 V CB -0.318 31.367 31.823 -0.230 0.000 0.654 298 V HN 0.273 nan 8.190 nan 0.000 0.451 299 I N -0.235 120.214 120.570 -0.202 0.000 2.252 299 I HA -0.225 3.946 4.170 0.002 0.000 0.245 299 I C 2.523 178.511 176.117 -0.214 0.000 1.102 299 I CA 1.733 62.896 61.300 -0.229 0.000 1.385 299 I CB -0.572 37.225 38.000 -0.339 0.000 1.064 299 I HN 0.313 nan 8.210 nan 0.000 0.414 300 T N 0.762 115.196 114.554 -0.199 0.000 2.746 300 T HA -0.170 4.181 4.350 0.002 0.000 0.267 300 T C 2.062 176.681 174.700 -0.134 0.000 1.039 300 T CA 1.497 63.504 62.100 -0.156 0.000 1.142 300 T CB -0.307 68.489 68.868 -0.121 0.000 0.866 300 T HN 0.480 nan 8.240 nan 0.000 0.444 301 A N 1.051 123.780 122.820 -0.151 0.000 1.933 301 A HA -0.023 4.298 4.320 0.002 0.000 0.218 301 A C 2.173 179.676 177.584 -0.135 0.000 1.175 301 A CA 1.199 53.147 52.037 -0.148 0.000 0.628 301 A CB -0.693 18.179 19.000 -0.213 0.000 0.814 301 A HN 0.330 nan 8.150 nan 0.000 0.444 302 L N -0.577 120.556 121.223 -0.150 0.000 2.027 302 L HA -0.090 4.251 4.340 0.002 0.000 0.206 302 L C 2.626 179.442 176.870 -0.090 0.000 1.074 302 L CA 1.405 56.179 54.840 -0.110 0.000 0.745 302 L CB -0.922 41.075 42.059 -0.103 0.000 0.898 302 L HN 0.201 nan 8.230 nan 0.000 0.433 303 V N -0.538 119.312 119.914 -0.108 0.000 2.407 303 V HA -0.252 3.869 4.120 0.002 0.000 0.248 303 V C 1.982 178.030 176.094 -0.077 0.000 1.055 303 V CA 1.564 63.805 62.300 -0.098 0.000 1.049 303 V CB -0.504 31.245 31.823 -0.123 0.000 0.662 303 V HN 0.494 nan 8.190 nan 0.000 0.455 304 E N -0.676 119.479 120.200 -0.074 0.000 2.465 304 E HA 0.129 4.480 4.350 0.002 0.000 0.191 304 E C 0.495 177.068 176.600 -0.045 0.000 1.053 304 E CA -0.251 56.116 56.400 -0.056 0.000 0.869 304 E CB 0.107 29.775 29.700 -0.053 0.000 0.977 304 E HN 0.458 nan 8.360 nan 0.000 0.483 305 R N 0.183 120.654 120.500 -0.049 0.000 3.758 305 R HA -0.133 4.208 4.340 0.002 0.000 0.299 305 R C -0.395 175.888 176.300 -0.029 0.000 1.182 305 R CA 0.678 56.757 56.100 -0.036 0.000 0.809 305 R CB -2.774 27.510 30.300 -0.026 0.000 1.249 305 R HN 0.069 nan 8.270 nan 0.000 0.497 306 T N 1.411 115.943 114.554 -0.037 0.000 2.928 306 T HA 0.067 4.418 4.350 0.002 0.000 0.305 306 T C -0.960 173.734 174.700 -0.009 0.000 1.035 306 T CA -0.916 61.171 62.100 -0.021 0.000 1.145 306 T CB 0.961 69.812 68.868 -0.029 0.000 0.963 306 T HN 0.039 nan 8.240 nan 0.000 0.545 307 P HA -0.112 nan 4.420 nan 0.000 0.216 307 P C 0.229 177.575 177.300 0.077 0.000 1.153 307 P CA 1.218 64.344 63.100 0.042 0.000 0.858 307 P CB 0.079 31.807 31.700 0.046 0.000 0.789 308 H N -0.681 118.371 119.070 -0.029 0.000 2.517 308 H HA 0.404 4.961 4.556 0.002 0.000 0.317 308 H C -1.068 174.205 175.328 -0.092 0.000 1.080 308 H CA -0.764 55.261 56.048 -0.037 0.000 1.301 308 H CB 0.479 30.224 29.762 -0.028 0.000 1.425 308 H HN -0.327 nan 8.280 nan 0.000 0.471 309 V N 8.700 128.221 119.914 -0.655 0.000 2.378 309 V HA 0.246 4.367 4.120 0.002 0.000 0.288 309 V C -1.781 173.759 176.094 -0.924 0.000 1.016 309 V CA -1.563 60.294 62.300 -0.739 0.000 0.840 309 V CB 1.749 33.056 31.823 -0.860 0.000 0.994 309 V HN 0.874 nan 8.190 nan 0.000 0.431 310 P HA -0.018 nan 4.420 nan 0.000 0.286 310 P C 0.583 177.770 177.300 -0.189 0.000 1.577 310 P CA 0.126 63.010 63.100 -0.361 0.000 0.805 310 P CB -0.131 31.465 31.700 -0.173 0.000 1.706 311 Y N 1.422 121.648 120.300 -0.123 0.000 2.102 311 Y HA -0.223 4.328 4.550 0.002 0.000 0.280 311 Y C 2.467 178.351 175.900 -0.026 0.000 1.178 311 Y CA 1.662 59.727 58.100 -0.058 0.000 1.146 311 Y CB -1.117 37.316 38.460 -0.045 0.000 0.968 311 Y HN 0.104 nan 8.280 nan 0.000 0.504 312 R N 0.403 120.997 120.500 0.158 0.000 2.316 312 R HA -0.079 4.262 4.340 0.002 0.000 0.202 312 R C 1.234 177.571 176.300 0.062 0.000 1.029 312 R CA 0.757 56.917 56.100 0.101 0.000 1.018 312 R CB -0.325 30.037 30.300 0.103 0.000 0.888 312 R HN 0.520 nan 8.270 nan 0.000 0.471 313 E N 1.030 121.260 120.200 0.049 0.000 2.512 313 E HA -0.026 4.325 4.350 0.002 0.000 0.195 313 E C -0.010 176.602 176.600 0.019 0.000 1.083 313 E CA 0.226 56.644 56.400 0.031 0.000 0.873 313 E CB 0.272 29.985 29.700 0.023 0.000 0.897 313 E HN 0.205 nan 8.360 nan 0.000 0.514 314 S N -1.256 114.457 115.700 0.021 0.000 2.567 314 S HA 0.233 4.704 4.470 0.002 0.000 0.270 314 S C 0.351 174.956 174.600 0.007 0.000 1.152 314 S CA -1.010 57.195 58.200 0.009 0.000 0.835 314 S CB 1.580 64.779 63.200 -0.001 0.000 1.115 314 S HN -0.223 nan 8.310 nan 0.000 0.459 315 K N 0.702 121.099 120.400 -0.004 0.000 2.026 315 K HA -0.001 4.320 4.320 0.002 0.000 0.208 315 K C 1.911 178.510 176.600 -0.001 0.000 1.048 315 K CA 1.331 57.615 56.287 -0.005 0.000 0.929 315 K CB -1.090 31.407 32.500 -0.005 0.000 0.713 315 K HN 0.567 nan 8.250 nan 0.000 0.439 316 L N 1.921 123.126 121.223 -0.029 0.000 1.990 316 L HA -0.216 4.125 4.340 0.002 0.000 0.213 316 L C 2.271 179.159 176.870 0.030 0.000 1.072 316 L CA 2.626 57.440 54.840 -0.042 0.000 0.755 316 L CB -1.226 40.712 42.059 -0.202 0.000 0.889 316 L HN 0.437 nan 8.230 nan 0.000 0.432 317 T N -3.659 110.921 114.554 0.044 0.000 3.035 317 T HA -0.094 4.257 4.350 0.002 0.000 0.268 317 T C 1.965 176.741 174.700 0.126 0.000 1.109 317 T CA 0.902 63.073 62.100 0.117 0.000 1.119 317 T CB -0.383 68.561 68.868 0.126 0.000 0.900 317 T HN 0.375 nan 8.240 nan 0.000 0.503 318 R N 0.468 121.011 120.500 0.072 0.000 2.062 318 R HA 0.287 4.628 4.340 0.002 0.000 0.226 318 R C 2.453 178.760 176.300 0.012 0.000 1.125 318 R CA 1.117 57.242 56.100 0.040 0.000 0.966 318 R CB -0.401 29.916 30.300 0.028 0.000 0.861 318 R HN 0.381 nan 8.270 nan 0.000 0.433 319 I N 0.855 121.437 120.570 0.021 0.000 2.286 319 I HA -0.236 3.935 4.170 0.002 0.000 0.248 319 I C 1.419 177.547 176.117 0.019 0.000 1.115 319 I CA 1.327 62.636 61.300 0.016 0.000 1.392 319 I CB 0.038 38.051 38.000 0.022 0.000 1.065 319 I HN 0.135 nan 8.210 nan 0.000 0.418 320 L N 0.806 122.060 121.223 0.053 0.000 2.965 320 L HA 0.102 4.443 4.340 0.002 0.000 0.254 320 L C 2.057 178.976 176.870 0.081 0.000 1.220 320 L CA -0.120 54.768 54.840 0.079 0.000 1.023 320 L CB -0.144 42.017 42.059 0.170 0.000 1.355 320 L HN 0.294 nan 8.230 nan 0.000 0.545 321 Q N -0.477 119.316 119.800 -0.013 0.000 2.234 321 Q HA -0.272 4.069 4.340 0.002 0.000 0.206 321 Q C 1.161 177.062 176.000 -0.164 0.000 0.980 321 Q CA 2.068 57.769 55.803 -0.169 0.000 0.869 321 Q CB -0.305 28.072 28.738 -0.602 0.000 0.912 321 Q HN 0.336 nan 8.270 nan 0.000 0.436 322 D N 0.494 120.836 120.400 -0.096 0.000 2.350 322 D HA -0.027 4.614 4.640 0.002 0.000 0.216 322 D C 0.976 177.289 176.300 0.022 0.000 0.968 322 D CA 0.827 54.795 54.000 -0.053 0.000 0.894 322 D CB 0.068 40.845 40.800 -0.039 0.000 0.909 322 D HN 0.234 nan 8.370 nan 0.000 0.520 323 S N -0.923 114.821 115.700 0.073 0.000 2.593 323 S HA 0.190 4.661 4.470 0.002 0.000 0.217 323 S C 0.524 175.246 174.600 0.203 0.000 0.966 323 S CA -0.052 58.233 58.200 0.143 0.000 0.914 323 S CB 0.353 63.659 63.200 0.176 0.000 0.776 323 S HN 0.223 nan 8.310 nan 0.000 0.523 324 L N 1.333 122.667 121.223 0.185 0.000 2.408 324 L HA 0.485 4.826 4.340 0.002 0.000 0.257 324 L C 0.897 177.887 176.870 0.200 0.000 1.053 324 L CA -0.564 54.394 54.840 0.197 0.000 0.922 324 L CB 0.800 43.017 42.059 0.263 0.000 1.261 324 L HN 0.245 nan 8.230 nan 0.000 0.458 325 G N 1.424 110.294 108.800 0.117 0.000 2.160 325 G HA2 -0.218 3.743 3.960 0.002 0.000 0.251 325 G HA3 -0.218 3.743 3.960 0.002 0.000 0.251 325 G C 0.415 175.366 174.900 0.085 0.000 1.008 325 G CA 0.199 45.357 45.100 0.097 0.000 0.724 325 G HN 0.785 nan 8.290 nan 0.000 0.514 326 G N -1.069 107.768 108.800 0.061 0.000 3.019 326 G HA2 0.592 4.553 3.960 0.002 0.000 0.152 326 G HA3 0.592 4.553 3.960 0.002 0.000 0.152 326 G C 0.720 175.635 174.900 0.025 0.000 1.320 326 G CA -0.261 44.851 45.100 0.021 0.000 1.013 326 G HN 0.324 nan 8.290 nan 0.000 0.593 327 R N -0.508 120.003 120.500 0.019 0.000 2.468 327 R HA 0.229 4.570 4.340 0.002 0.000 0.280 327 R C -0.125 176.205 176.300 0.050 0.000 0.963 327 R CA 0.020 56.141 56.100 0.035 0.000 1.083 327 R CB 0.544 30.863 30.300 0.033 0.000 1.200 327 R HN 0.248 nan 8.270 nan 0.000 0.541 328 T N 1.184 115.763 114.554 0.041 0.000 2.875 328 T HA 0.198 4.549 4.350 0.002 0.000 0.284 328 T C -0.101 174.620 174.700 0.035 0.000 0.995 328 T CA -0.534 61.592 62.100 0.044 0.000 1.060 328 T CB 1.922 70.809 68.868 0.032 0.000 0.967 328 T HN 0.100 nan 8.240 nan 0.000 0.476 329 R N 2.200 122.711 120.500 0.019 0.000 2.316 329 R HA 0.295 4.637 4.340 0.002 0.000 0.314 329 R C -0.803 175.508 176.300 0.019 0.000 1.069 329 R CA 0.096 56.193 56.100 -0.005 0.000 0.959 329 R CB 0.144 30.413 30.300 -0.053 0.000 0.987 329 R HN 0.573 nan 8.270 nan 0.000 0.446 330 T N 2.453 117.034 114.554 0.046 0.000 2.841 330 T HA 0.374 4.725 4.350 0.002 0.000 0.283 330 T C -1.008 173.753 174.700 0.102 0.000 1.000 330 T CA -0.489 61.667 62.100 0.094 0.000 0.977 330 T CB 1.836 70.807 68.868 0.171 0.000 0.979 330 T HN 0.485 nan 8.240 nan 0.000 0.446 331 S N 2.036 117.811 115.700 0.125 0.000 2.536 331 S HA 0.680 5.151 4.470 0.002 0.000 0.287 331 S C -0.807 173.914 174.600 0.203 0.000 1.101 331 S CA -0.682 57.593 58.200 0.125 0.000 0.950 331 S CB 0.995 64.242 63.200 0.078 0.000 1.056 331 S HN 0.548 nan 8.310 nan 0.000 0.481 332 I N 2.804 123.485 120.570 0.184 0.000 2.465 332 I HA 0.472 4.643 4.170 0.002 0.000 0.291 332 I C -0.971 175.236 176.117 0.150 0.000 1.014 332 I CA -0.589 60.840 61.300 0.215 0.000 1.093 332 I CB 1.601 39.694 38.000 0.155 0.000 1.267 332 I HN 0.463 nan 8.210 nan 0.000 0.431 333 I N 5.752 126.417 120.570 0.159 0.000 2.359 333 I HA 0.419 4.590 4.170 0.002 0.000 0.284 333 I C 0.263 176.444 176.117 0.107 0.000 1.018 333 I CA -0.443 60.925 61.300 0.113 0.000 1.173 333 I CB 1.506 39.566 38.000 0.101 0.000 1.326 333 I HN 0.576 nan 8.210 nan 0.000 0.462 334 A N 4.943 127.787 122.820 0.041 0.000 2.276 334 A HA 0.590 4.911 4.320 0.002 0.000 0.300 334 A C 0.361 177.945 177.584 -0.000 0.000 1.235 334 A CA -0.387 51.679 52.037 0.048 0.000 0.867 334 A CB 0.235 19.212 19.000 -0.038 0.000 1.137 334 A HN 0.707 nan 8.150 nan 0.000 0.527 335 T N 0.874 115.440 114.554 0.020 0.000 2.867 335 T HA 0.710 5.061 4.350 0.002 0.000 0.282 335 T C -0.021 174.654 174.700 -0.041 0.000 1.000 335 T CA -0.434 61.659 62.100 -0.013 0.000 1.042 335 T CB 0.600 69.464 68.868 -0.006 0.000 0.973 335 T HN 0.951 nan 8.240 nan 0.000 0.465 336 I N -1.102 119.433 120.570 -0.058 0.000 3.174 336 I HA 0.822 4.993 4.170 0.002 0.000 0.313 336 I C -0.489 175.569 176.117 -0.099 0.000 1.155 336 I CA -1.250 60.007 61.300 -0.072 0.000 0.977 336 I CB 2.187 40.147 38.000 -0.068 0.000 1.248 336 I HN 0.674 nan 8.210 nan 0.000 0.453 337 S N 1.695 117.331 115.700 -0.107 0.000 2.509 337 S HA 0.623 5.094 4.470 0.002 0.000 0.297 337 S C -1.984 172.509 174.600 -0.179 0.000 1.118 337 S CA -1.581 56.528 58.200 -0.151 0.000 1.074 337 S CB 1.561 64.689 63.200 -0.120 0.000 1.038 337 S HN 0.683 nan 8.310 nan 0.000 0.498 338 P HA 0.236 nan 4.420 nan 0.000 0.251 338 P C 0.084 177.242 177.300 -0.236 0.000 1.223 338 P CA 0.025 62.922 63.100 -0.339 0.000 0.796 338 P CB -0.003 31.293 31.700 -0.673 0.000 1.068 339 A N 1.152 123.862 122.820 -0.184 0.000 2.450 339 A HA 0.297 4.618 4.320 0.002 0.000 0.255 339 A C 1.700 179.250 177.584 -0.057 0.000 1.096 339 A CA 0.206 52.222 52.037 -0.035 0.000 0.778 339 A CB 0.141 19.142 19.000 0.002 0.000 1.031 339 A HN 0.215 nan 8.150 nan 0.000 0.494 340 S N 2.613 118.249 115.700 -0.108 0.000 2.419 340 S HA -0.212 4.259 4.470 0.002 0.000 0.235 340 S C 1.544 176.137 174.600 -0.012 0.000 1.019 340 S CA 1.524 59.686 58.200 -0.064 0.000 0.982 340 S CB -0.753 62.395 63.200 -0.086 0.000 0.789 340 S HN 1.379 nan 8.310 nan 0.000 0.490 341 L N 0.462 121.677 121.223 -0.014 0.000 2.551 341 L HA 0.315 4.656 4.340 0.002 0.000 0.228 341 L C 0.880 177.749 176.870 -0.002 0.000 1.153 341 L CA 1.215 56.058 54.840 0.006 0.000 0.851 341 L CB -0.774 41.292 42.059 0.012 0.000 0.959 341 L HN 0.190 nan 8.230 nan 0.000 0.451 342 N N -0.583 118.109 118.700 -0.014 0.000 2.234 342 N HA 0.098 4.839 4.740 0.002 0.000 0.227 342 N C 1.430 176.932 175.510 -0.012 0.000 1.151 342 N CA -0.176 52.862 53.050 -0.020 0.000 0.865 342 N CB 0.240 38.703 38.487 -0.040 0.000 1.066 342 N HN 0.266 nan 8.380 nan 0.000 0.515 343 L N 1.788 123.012 121.223 0.001 0.000 1.978 343 L HA -0.235 4.106 4.340 0.002 0.000 0.218 343 L C 2.158 179.041 176.870 0.022 0.000 1.075 343 L CA 2.148 56.997 54.840 0.016 0.000 0.767 343 L CB -0.582 41.494 42.059 0.029 0.000 0.890 343 L HN 0.341 nan 8.230 nan 0.000 0.434 344 E N -0.689 119.524 120.200 0.021 0.000 2.085 344 E HA -0.254 4.097 4.350 0.002 0.000 0.194 344 E C 1.917 178.528 176.600 0.020 0.000 0.994 344 E CA 1.520 57.934 56.400 0.025 0.000 0.801 344 E CB 0.058 29.771 29.700 0.021 0.000 0.743 344 E HN 0.486 nan 8.360 nan 0.000 0.453 345 E N -0.203 120.000 120.200 0.005 0.000 2.152 345 E HA -0.094 4.257 4.350 0.002 0.000 0.192 345 E C 2.156 178.753 176.600 -0.005 0.000 0.983 345 E CA 1.138 57.535 56.400 -0.005 0.000 0.818 345 E CB -0.220 29.464 29.700 -0.027 0.000 0.758 345 E HN 0.278 nan 8.360 nan 0.000 0.467 346 T N 1.837 116.387 114.554 -0.008 0.000 2.777 346 T HA -0.056 4.295 4.350 0.002 0.000 0.266 346 T C 2.104 176.802 174.700 -0.005 0.000 1.040 346 T CA 0.684 62.776 62.100 -0.013 0.000 1.141 346 T CB -0.140 68.719 68.868 -0.015 0.000 0.868 346 T HN 0.082 nan 8.240 nan 0.000 0.444 347 L N 0.626 121.862 121.223 0.022 0.000 2.046 347 L HA -0.086 4.255 4.340 0.002 0.000 0.208 347 L C 2.860 179.744 176.870 0.023 0.000 1.077 347 L CA 1.037 55.902 54.840 0.041 0.000 0.747 347 L CB -0.613 41.498 42.059 0.086 0.000 0.896 347 L HN 0.267 nan 8.230 nan 0.000 0.432 348 S N -0.892 114.834 115.700 0.042 0.000 2.382 348 S HA -0.187 4.284 4.470 0.002 0.000 0.228 348 S C 1.987 176.643 174.600 0.093 0.000 1.027 348 S CA 1.990 60.231 58.200 0.069 0.000 0.991 348 S CB -0.155 63.084 63.200 0.064 0.000 0.823 348 S HN 0.421 nan 8.310 nan 0.000 0.469 349 T N 2.934 117.531 114.554 0.071 0.000 2.737 349 T HA 0.028 4.380 4.350 0.002 0.000 0.265 349 T C 1.708 176.442 174.700 0.056 0.000 1.038 349 T CA 1.046 63.219 62.100 0.122 0.000 1.144 349 T CB -0.276 68.641 68.868 0.082 0.000 0.866 349 T HN 0.203 nan 8.240 nan 0.000 0.434 350 L N 1.147 122.326 121.223 -0.074 0.000 2.083 350 L HA -0.044 4.297 4.340 0.002 0.000 0.209 350 L C 2.583 179.336 176.870 -0.195 0.000 1.083 350 L CA 1.713 56.429 54.840 -0.206 0.000 0.752 350 L CB -1.327 40.370 42.059 -0.604 0.000 0.899 350 L HN 0.261 nan 8.230 nan 0.000 0.433 351 E N -0.705 119.403 120.200 -0.154 0.000 2.077 351 E HA -0.264 4.087 4.350 0.002 0.000 0.193 351 E C 2.175 178.845 176.600 0.117 0.000 0.989 351 E CA 1.251 57.663 56.400 0.019 0.000 0.800 351 E CB -0.331 29.418 29.700 0.081 0.000 0.746 351 E HN 0.440 nan 8.360 nan 0.000 0.452 352 Y N 0.016 120.293 120.300 -0.038 0.000 2.263 352 Y HA -0.012 4.539 4.550 0.002 0.000 0.292 352 Y C 1.983 177.796 175.900 -0.144 0.000 1.130 352 Y CA 1.562 59.591 58.100 -0.118 0.000 1.179 352 Y CB -0.555 37.781 38.460 -0.208 0.000 0.998 352 Y HN 0.094 nan 8.280 nan 0.000 0.532 353 A N -0.812 122.122 122.820 0.191 0.000 1.898 353 A HA -0.221 4.100 4.320 0.002 0.000 0.216 353 A C 2.007 179.768 177.584 0.296 0.000 1.181 353 A CA 1.900 54.051 52.037 0.190 0.000 0.620 353 A CB -1.218 17.872 19.000 0.150 0.000 0.819 353 A HN 0.683 nan 8.150 nan 0.000 0.442 354 H N 0.702 119.910 119.070 0.230 0.000 2.321 354 H HA -0.138 4.419 4.556 0.002 0.000 0.300 354 H C 2.276 177.587 175.328 -0.029 0.000 1.087 354 H CA 2.227 58.304 56.048 0.049 0.000 1.319 354 H CB -0.116 29.636 29.762 -0.017 0.000 1.379 354 H HN 0.583 nan 8.280 nan 0.000 0.501 355 R N 0.014 120.495 120.500 -0.031 0.000 2.148 355 R HA 0.046 4.387 4.340 0.002 0.000 0.227 355 R C 2.234 178.415 176.300 -0.198 0.000 1.103 355 R CA 1.094 57.112 56.100 -0.137 0.000 0.983 355 R CB -0.389 29.844 30.300 -0.111 0.000 0.874 355 R HN 0.287 nan 8.270 nan 0.000 0.451 356 A N 2.712 125.410 122.820 -0.203 0.000 2.121 356 A HA -0.134 4.187 4.320 0.002 0.000 0.218 356 A C 1.878 179.386 177.584 -0.126 0.000 1.154 356 A CA 1.237 53.152 52.037 -0.202 0.000 0.679 356 A CB -0.342 18.528 19.000 -0.217 0.000 0.795 356 A HN 0.591 nan 8.150 nan 0.000 0.458 357 K N -0.804 119.523 120.400 -0.122 0.000 2.504 357 K HA 0.013 4.334 4.320 0.002 0.000 0.195 357 K C 0.400 176.933 176.600 -0.111 0.000 1.036 357 K CA 1.181 57.411 56.287 -0.095 0.000 0.984 357 K CB -0.288 32.154 32.500 -0.096 0.000 0.788 357 K HN 0.227 nan 8.250 nan 0.000 0.488 358 N N 0.958 119.577 118.700 -0.136 0.000 2.370 358 N HA 0.174 4.915 4.740 0.002 0.000 0.198 358 N C -0.544 174.916 175.510 -0.083 0.000 1.156 358 N CA 0.104 53.087 53.050 -0.110 0.000 0.839 358 N CB 0.102 38.517 38.487 -0.120 0.000 0.989 358 N HN 0.225 nan 8.380 nan 0.000 0.468 359 I N 1.043 121.568 120.570 -0.075 0.000 2.371 359 I HA 0.091 4.262 4.170 0.002 0.000 0.290 359 I C -0.347 175.753 176.117 -0.029 0.000 1.028 359 I CA -0.771 60.496 61.300 -0.054 0.000 1.345 359 I CB 0.857 38.826 38.000 -0.052 0.000 1.407 359 I HN -0.070 nan 8.210 nan 0.000 0.501 360 L N 7.834 129.045 121.223 -0.019 0.000 2.282 360 L HA 0.466 4.807 4.340 0.002 0.000 0.288 360 L C -0.695 176.179 176.870 0.008 0.000 1.033 360 L CA 0.059 54.894 54.840 -0.009 0.000 0.807 360 L CB 0.679 42.732 42.059 -0.011 0.000 1.209 360 L HN 0.480 nan 8.230 nan 0.000 0.423 361 N N 4.000 122.705 118.700 0.010 0.000 2.319 361 N HA 0.593 5.334 4.740 0.002 0.000 0.305 361 N C -1.090 174.427 175.510 0.013 0.000 1.103 361 N CA -0.628 52.434 53.050 0.020 0.000 0.815 361 N CB 1.427 39.931 38.487 0.027 0.000 1.288 361 N HN 0.593 nan 8.380 nan 0.000 0.493 362 K N 0.000 120.412 120.400 0.021 0.000 2.780 362 K HA 0.000 4.321 4.320 0.002 0.000 0.191 362 K CA 0.000 56.300 56.287 0.022 0.000 0.838 362 K CB 0.000 32.511 32.500 0.018 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543