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 3cjo_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 0.000 175.509 175.510 -0.001 0.000 1.280 18 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 18 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 19 I N 3.008 123.580 120.570 0.004 0.000 2.989 19 I HA -0.167 4.004 4.170 0.002 0.000 0.311 19 I C 0.531 176.663 176.117 0.026 0.000 1.221 19 I CA 1.032 62.346 61.300 0.022 0.000 1.449 19 I CB 0.348 38.361 38.000 0.021 0.000 1.325 19 I HN 0.415 nan 8.210 nan 0.000 0.557 20 Q N 6.317 126.144 119.800 0.045 0.000 2.279 20 Q HA 0.413 4.754 4.340 0.002 0.000 0.256 20 Q C -1.555 174.495 176.000 0.084 0.000 0.937 20 Q CA -0.539 55.297 55.803 0.056 0.000 0.933 20 Q CB 1.391 30.159 28.738 0.051 0.000 1.189 20 Q HN 0.484 nan 8.270 nan 0.000 0.417 21 V N 5.822 125.802 119.914 0.110 0.000 2.443 21 V HA 0.405 4.526 4.120 0.002 0.000 0.293 21 V C -0.380 175.823 176.094 0.182 0.000 1.021 21 V CA -0.642 61.749 62.300 0.151 0.000 0.848 21 V CB 1.508 33.456 31.823 0.208 0.000 0.998 21 V HN 0.706 nan 8.190 nan 0.000 0.424 22 V N 3.635 123.609 119.914 0.099 0.000 2.919 22 V HA 0.876 4.997 4.120 0.002 0.000 0.316 22 V C -0.582 175.461 176.094 -0.085 0.000 1.077 22 V CA -0.797 61.544 62.300 0.067 0.000 0.977 22 V CB 2.186 34.137 31.823 0.213 0.000 1.039 22 V HN 0.429 nan 8.190 nan 0.000 0.441 23 V N 2.960 122.781 119.914 -0.154 0.000 2.495 23 V HA 0.634 4.755 4.120 0.002 0.000 0.298 23 V C -0.039 176.093 176.094 0.063 0.000 1.031 23 V CA -0.608 61.571 62.300 -0.203 0.000 0.871 23 V CB 1.523 33.044 31.823 -0.504 0.000 0.988 23 V HN 1.005 nan 8.190 nan 0.000 0.432 24 R N 2.704 123.245 120.500 0.068 0.000 2.439 24 R HA 0.565 4.906 4.340 0.002 0.000 0.310 24 R C -1.223 175.099 176.300 0.038 0.000 0.955 24 R CA -0.329 55.842 56.100 0.118 0.000 0.853 24 R CB 1.502 31.850 30.300 0.081 0.000 1.171 24 R HN 0.815 nan 8.270 nan 0.000 0.449 25 C N 6.045 125.367 119.300 0.036 0.000 2.295 25 C HA 0.486 4.947 4.460 0.002 0.000 0.331 25 C C 0.489 175.449 174.990 -0.051 0.000 1.280 25 C CA -0.732 58.270 59.018 -0.026 0.000 1.746 25 C CB 0.109 27.829 27.740 -0.032 0.000 2.328 25 C HN 0.963 nan 8.230 nan 0.000 0.521 26 R N 6.955 127.394 120.500 -0.101 0.000 2.577 26 R HA 0.695 5.036 4.340 0.002 0.000 0.269 26 R C -2.595 173.586 176.300 -0.199 0.000 1.084 26 R CA -0.810 55.209 56.100 -0.135 0.000 1.163 26 R CB 0.178 30.382 30.300 -0.161 0.000 1.100 26 R HN 0.500 nan 8.270 nan 0.000 0.547 27 P HA 0.152 nan 4.420 nan 0.000 0.280 27 P C -0.811 176.362 177.300 -0.212 0.000 1.272 27 P CA -0.570 62.424 63.100 -0.176 0.000 0.819 27 P CB 0.464 32.130 31.700 -0.056 0.000 1.122 28 F N 0.518 120.441 119.950 -0.044 0.000 2.485 28 F HA 0.130 4.659 4.527 0.002 0.000 0.327 28 F C 1.534 177.302 175.800 -0.054 0.000 1.203 28 F CA 0.601 58.572 58.000 -0.049 0.000 1.295 28 F CB -0.209 38.767 39.000 -0.039 0.000 1.191 28 F HN 0.363 nan 8.300 nan 0.000 0.588 29 N N 0.236 119.031 118.700 0.159 0.000 2.404 29 N HA 0.328 5.069 4.740 0.002 0.000 0.297 29 N C 0.280 175.823 175.510 0.057 0.000 1.163 29 N CA -0.869 52.218 53.050 0.061 0.000 0.864 29 N CB 0.750 39.241 38.487 0.006 0.000 1.247 29 N HN 0.601 nan 8.380 nan 0.000 0.510 30 L N -0.322 120.917 121.223 0.026 0.000 2.302 30 L HA -0.276 4.065 4.340 0.002 0.000 0.218 30 L C 1.795 178.672 176.870 0.011 0.000 1.100 30 L CA 2.348 57.197 54.840 0.016 0.000 0.774 30 L CB -0.644 41.419 42.059 0.008 0.000 0.896 30 L HN 0.830 nan 8.230 nan 0.000 0.439 31 A N -0.423 122.407 122.820 0.017 0.000 1.850 31 A HA -0.116 4.205 4.320 0.002 0.000 0.212 31 A C 2.069 179.659 177.584 0.009 0.000 1.208 31 A CA 0.981 53.025 52.037 0.011 0.000 0.609 31 A CB -0.569 18.438 19.000 0.012 0.000 0.860 31 A HN 0.631 nan 8.150 nan 0.000 0.448 32 E N 0.720 120.941 120.200 0.036 0.000 2.110 32 E HA -0.269 4.082 4.350 0.002 0.000 0.193 32 E C 1.926 178.472 176.600 -0.089 0.000 0.988 32 E CA 1.482 57.897 56.400 0.026 0.000 0.804 32 E CB -0.428 29.387 29.700 0.191 0.000 0.745 32 E HN 0.764 nan 8.360 nan 0.000 0.458 33 R N 0.767 121.226 120.500 -0.069 0.000 2.236 33 R HA 0.094 4.435 4.340 0.002 0.000 0.208 33 R C 2.046 178.294 176.300 -0.088 0.000 1.036 33 R CA 0.570 56.587 56.100 -0.138 0.000 1.001 33 R CB 0.002 30.268 30.300 -0.057 0.000 0.896 33 R HN -0.116 nan 8.270 nan 0.000 0.464 34 K N 0.878 121.249 120.400 -0.048 0.000 2.296 34 K HA 0.149 4.470 4.320 0.002 0.000 0.200 34 K C 0.740 177.318 176.600 -0.036 0.000 1.048 34 K CA 1.054 57.321 56.287 -0.033 0.000 0.966 34 K CB 0.407 32.898 32.500 -0.016 0.000 0.754 34 K HN 0.305 nan 8.250 nan 0.000 0.466 35 A N 0.915 123.707 122.820 -0.046 0.000 2.842 35 A HA 0.197 4.518 4.320 0.002 0.000 0.298 35 A C -0.184 177.368 177.584 -0.054 0.000 1.293 35 A CA -0.261 51.754 52.037 -0.036 0.000 0.959 35 A CB -0.041 18.947 19.000 -0.020 0.000 1.119 35 A HN 0.083 nan 8.150 nan 0.000 0.564 36 S N 0.345 115.997 115.700 -0.081 0.000 3.315 36 S HA -0.158 4.313 4.470 0.002 0.000 0.294 36 S C 0.726 175.243 174.600 -0.138 0.000 0.856 36 S CA 0.438 58.573 58.200 -0.108 0.000 1.370 36 S CB -1.395 61.772 63.200 -0.056 0.000 1.080 36 S HN 1.537 nan 8.310 nan 0.000 0.483 37 A N 3.808 126.415 122.820 -0.354 0.000 2.477 37 A HA 0.395 4.716 4.320 0.002 0.000 0.246 37 A C 0.547 177.873 177.584 -0.430 0.000 1.078 37 A CA -0.310 51.412 52.037 -0.525 0.000 0.770 37 A CB 0.150 18.525 19.000 -1.041 0.000 1.011 37 A HN 0.769 nan 8.150 nan 0.000 0.494 38 H N 2.047 121.017 119.070 -0.167 0.000 2.685 38 H HA 0.387 4.944 4.556 0.002 0.000 0.286 38 H C 0.075 175.477 175.328 0.124 0.000 1.102 38 H CA -0.127 55.897 56.048 -0.039 0.000 1.254 38 H CB 0.275 30.032 29.762 -0.009 0.000 1.397 38 H HN 0.473 nan 8.280 nan 0.000 0.473 39 S N 3.222 119.087 115.700 0.275 0.000 2.558 39 S HA 0.017 4.488 4.470 0.002 0.000 0.293 39 S C 1.514 176.238 174.600 0.206 0.000 1.292 39 S CA -0.443 58.000 58.200 0.405 0.000 1.063 39 S CB -0.160 63.282 63.200 0.402 0.000 0.831 39 S HN 0.724 nan 8.310 nan 0.000 0.499 40 I N 3.176 123.833 120.570 0.144 0.000 4.018 40 I HA 0.372 4.543 4.170 0.002 0.000 0.337 40 I C 0.155 176.321 176.117 0.082 0.000 1.327 40 I CA -0.462 60.902 61.300 0.108 0.000 1.100 40 I CB 0.336 38.392 38.000 0.093 0.000 1.025 40 I HN 0.411 nan 8.210 nan 0.000 0.396 41 V N -0.058 119.895 119.914 0.066 0.000 2.628 41 V HA 0.625 4.746 4.120 0.002 0.000 0.306 41 V C -0.922 175.207 176.094 0.057 0.000 1.045 41 V CA -0.221 62.110 62.300 0.052 0.000 0.905 41 V CB 1.842 33.676 31.823 0.018 0.000 0.997 41 V HN 0.311 nan 8.190 nan 0.000 0.436 42 E N 4.175 124.414 120.200 0.064 0.000 2.409 42 E HA 0.361 4.712 4.350 0.002 0.000 0.259 42 E C -1.397 175.240 176.600 0.062 0.000 0.932 42 E CA -0.498 55.938 56.400 0.061 0.000 0.809 42 E CB 1.698 31.434 29.700 0.059 0.000 1.341 42 E HN 0.851 nan 8.360 nan 0.000 0.405 43 C N 1.953 121.286 119.300 0.055 0.000 2.499 43 C HA 0.197 4.658 4.460 0.002 0.000 0.386 43 C C 0.568 175.584 174.990 0.043 0.000 1.293 43 C CA -0.443 58.608 59.018 0.055 0.000 1.884 43 C CB -0.171 27.597 27.740 0.046 0.000 2.509 43 C HN 0.633 nan 8.230 nan 0.000 0.566 44 D N 4.889 125.315 120.400 0.043 0.000 2.518 44 D HA 0.205 4.846 4.640 0.002 0.000 0.230 44 D C -0.951 175.350 176.300 0.001 0.000 1.138 44 D CA -2.041 51.975 54.000 0.026 0.000 0.964 44 D CB 0.763 41.581 40.800 0.030 0.000 1.011 44 D HN 0.303 nan 8.370 nan 0.000 0.517 45 P HA -0.212 nan 4.420 nan 0.000 0.216 45 P C 1.668 178.934 177.300 -0.057 0.000 1.154 45 P CA 0.600 63.658 63.100 -0.070 0.000 0.865 45 P CB 0.555 32.228 31.700 -0.046 0.000 0.789 46 V N -0.013 119.887 119.914 -0.024 0.000 2.307 46 V HA -0.152 3.969 4.120 0.002 0.000 0.245 46 V C 2.726 178.812 176.094 -0.013 0.000 1.045 46 V CA 2.032 64.323 62.300 -0.016 0.000 1.024 46 V CB -0.893 30.928 31.823 -0.004 0.000 0.651 46 V HN 0.050 nan 8.190 nan 0.000 0.449 47 R N -0.104 120.393 120.500 -0.004 0.000 2.359 47 R HA 0.105 4.446 4.340 0.002 0.000 0.231 47 R C 0.330 176.638 176.300 0.013 0.000 0.913 47 R CA -0.040 56.062 56.100 0.003 0.000 1.075 47 R CB -0.100 30.205 30.300 0.007 0.000 1.087 47 R HN 0.432 nan 8.270 nan 0.000 0.515 48 K N 0.871 121.274 120.400 0.006 0.000 3.490 48 K HA -0.254 4.067 4.320 0.002 0.000 0.273 48 K C -0.816 175.846 176.600 0.103 0.000 0.916 48 K CA 1.128 57.432 56.287 0.029 0.000 0.718 48 K CB -1.153 31.361 32.500 0.024 0.000 1.477 48 K HN 0.424 nan 8.250 nan 0.000 0.452 49 E N -0.285 119.980 120.200 0.107 0.000 2.393 49 E HA 0.646 4.997 4.350 0.002 0.000 0.273 49 E C -1.617 175.087 176.600 0.174 0.000 0.918 49 E CA -1.119 55.372 56.400 0.151 0.000 0.773 49 E CB 2.553 32.298 29.700 0.076 0.000 1.275 49 E HN 0.083 nan 8.360 nan 0.000 0.451 50 V N 1.705 121.766 119.914 0.244 0.000 2.623 50 V HA 0.687 4.808 4.120 0.002 0.000 0.304 50 V C -1.514 174.704 176.094 0.207 0.000 1.054 50 V CA -0.212 62.216 62.300 0.214 0.000 0.882 50 V CB 1.679 33.645 31.823 0.238 0.000 1.002 50 V HN 0.702 nan 8.190 nan 0.000 0.424 51 S N 5.683 121.459 115.700 0.128 0.000 2.532 51 S HA 0.865 5.336 4.470 0.002 0.000 0.301 51 S C -0.499 174.159 174.600 0.097 0.000 1.083 51 S CA -0.400 57.853 58.200 0.089 0.000 1.025 51 S CB 1.655 64.876 63.200 0.035 0.000 1.056 51 S HN 1.957 nan 8.310 nan 0.000 0.494 52 V N 0.448 120.418 119.914 0.093 0.000 2.531 52 V HA 0.660 4.781 4.120 0.002 0.000 0.301 52 V C -0.356 175.780 176.094 0.069 0.000 1.034 52 V CA -1.086 61.271 62.300 0.095 0.000 0.865 52 V CB 1.515 33.418 31.823 0.134 0.000 0.995 52 V HN 1.004 nan 8.190 nan 0.000 0.424 53 R N 3.371 123.912 120.500 0.069 0.000 2.370 53 R HA 0.377 4.718 4.340 0.002 0.000 0.309 53 R C 1.106 177.444 176.300 0.062 0.000 1.059 53 R CA 0.806 56.943 56.100 0.061 0.000 0.981 53 R CB 1.091 31.436 30.300 0.074 0.000 0.972 53 R HN 1.077 nan 8.270 nan 0.000 0.437 54 T N 0.200 114.784 114.554 0.049 0.000 3.023 54 T HA 0.347 4.698 4.350 0.002 0.000 0.253 54 T C 0.594 175.319 174.700 0.041 0.000 1.038 54 T CA 0.157 62.285 62.100 0.048 0.000 0.962 54 T CB 0.782 69.676 68.868 0.043 0.000 1.018 54 T HN 0.585 nan 8.240 nan 0.000 0.521 55 G N -0.989 107.833 108.800 0.037 0.000 2.550 55 G HA2 0.585 4.546 3.960 0.002 0.000 0.293 55 G HA3 0.585 4.546 3.960 0.002 0.000 0.293 55 G C 0.015 174.931 174.900 0.027 0.000 1.402 55 G CA -0.035 45.083 45.100 0.030 0.000 0.784 55 G HN 0.997 nan 8.290 nan 0.000 0.482 56 G N -1.430 107.381 108.800 0.019 0.000 2.907 56 G HA2 0.204 4.165 3.960 0.002 0.000 0.242 56 G HA3 0.204 4.165 3.960 0.002 0.000 0.242 56 G C 0.447 175.353 174.900 0.011 0.000 1.448 56 G CA 0.294 45.401 45.100 0.012 0.000 0.911 56 G HN 1.750 nan 8.290 nan 0.000 0.553 57 L N -2.352 118.871 121.223 0.001 0.000 2.770 57 L HA 0.808 5.149 4.340 0.002 0.000 0.229 57 L C 2.112 178.983 176.870 0.002 0.000 1.173 57 L CA -0.110 54.726 54.840 -0.008 0.000 0.871 57 L CB 0.036 42.083 42.059 -0.021 0.000 1.682 57 L HN 1.230 nan 8.230 nan 0.000 0.523 58 A N -0.757 122.061 122.820 -0.003 0.000 1.969 58 A HA -0.164 4.157 4.320 0.002 0.000 0.218 58 A C 1.804 179.391 177.584 0.004 0.000 1.169 58 A CA 1.551 53.592 52.037 0.007 0.000 0.635 58 A CB -0.772 18.231 19.000 0.005 0.000 0.810 58 A HN 0.973 nan 8.150 nan 0.000 0.445 59 D N -0.128 120.271 120.400 -0.002 0.000 2.087 59 D HA -0.112 4.529 4.640 0.002 0.000 0.192 59 D C 0.927 177.227 176.300 -0.000 0.000 0.993 59 D CA 1.609 55.608 54.000 -0.002 0.000 0.828 59 D CB 0.034 40.831 40.800 -0.006 0.000 0.968 59 D HN 0.585 nan 8.370 nan 0.000 0.448 60 K N -0.556 119.844 120.400 -0.000 0.000 2.507 60 K HA 0.448 4.769 4.320 0.002 0.000 0.251 60 K C -1.313 175.289 176.600 0.003 0.000 0.943 60 K CA -0.603 55.684 56.287 0.001 0.000 0.794 60 K CB 1.996 34.496 32.500 -0.001 0.000 1.188 60 K HN 0.057 nan 8.250 nan 0.000 0.428 61 S N 1.534 117.237 115.700 0.005 0.000 2.625 61 S HA 0.572 5.043 4.470 0.002 0.000 0.271 61 S C -1.035 173.568 174.600 0.006 0.000 1.161 61 S CA -0.832 57.374 58.200 0.009 0.000 0.820 61 S CB 1.712 64.922 63.200 0.017 0.000 1.137 61 S HN 0.476 nan 8.310 nan 0.000 0.470 62 S N 0.259 115.964 115.700 0.008 0.000 2.747 62 S HA 0.953 5.424 4.470 0.002 0.000 0.300 62 S C -0.726 173.877 174.600 0.005 0.000 1.121 62 S CA -0.921 57.280 58.200 0.002 0.000 0.995 62 S CB 0.934 64.137 63.200 0.004 0.000 1.113 62 S HN 0.958 nan 8.310 nan 0.000 0.547 63 R N 0.275 120.770 120.500 -0.008 0.000 3.329 63 R HA 0.268 4.609 4.340 0.002 0.000 0.251 63 R C -2.223 174.048 176.300 -0.048 0.000 1.023 63 R CA -0.916 55.180 56.100 -0.007 0.000 1.009 63 R CB 0.464 30.767 30.300 0.004 0.000 1.250 63 R HN 0.356 nan 8.270 nan 0.000 0.518 64 K N 2.071 122.438 120.400 -0.054 0.000 2.159 64 K HA 0.410 4.731 4.320 0.002 0.000 0.266 64 K C -0.858 175.588 176.600 -0.257 0.000 0.975 64 K CA -0.674 55.500 56.287 -0.189 0.000 0.865 64 K CB 2.250 34.659 32.500 -0.151 0.000 1.087 64 K HN 0.674 nan 8.250 nan 0.000 0.446 65 T N 3.055 117.350 114.554 -0.432 0.000 2.812 65 T HA 0.459 4.810 4.350 0.002 0.000 0.282 65 T C -0.988 173.382 174.700 -0.550 0.000 0.990 65 T CA -0.612 61.293 62.100 -0.324 0.000 0.960 65 T CB 0.317 69.098 68.868 -0.145 0.000 0.948 65 T HN 0.276 nan 8.240 nan 0.000 0.438 66 Y N 1.138 121.377 120.300 -0.102 0.000 2.446 66 Y HA 0.626 5.177 4.550 0.002 0.000 0.345 66 Y C 0.806 176.597 175.900 -0.181 0.000 0.984 66 Y CA -1.126 56.785 58.100 -0.315 0.000 1.058 66 Y CB 1.967 40.232 38.460 -0.325 0.000 1.220 66 Y HN 0.639 nan 8.280 nan 0.000 0.455 67 T N -0.100 114.389 114.554 -0.108 0.000 2.829 67 T HA 0.779 5.130 4.350 0.002 0.000 0.280 67 T C -0.993 173.587 174.700 -0.199 0.000 0.999 67 T CA -0.490 61.598 62.100 -0.019 0.000 0.983 67 T CB 0.565 69.440 68.868 0.012 0.000 0.968 67 T HN 0.360 nan 8.240 nan 0.000 0.446 68 F N 0.562 120.589 119.950 0.127 0.000 2.712 68 F HA 0.467 4.995 4.527 0.002 0.000 0.367 68 F C 1.542 177.351 175.800 0.016 0.000 1.132 68 F CA -1.185 56.862 58.000 0.078 0.000 1.066 68 F CB 1.023 40.067 39.000 0.074 0.000 1.416 68 F HN 0.510 nan 8.300 nan 0.000 0.515 69 D N 0.131 120.661 120.400 0.217 0.000 2.117 69 D HA -0.035 4.606 4.640 0.002 0.000 0.198 69 D C 0.245 176.569 176.300 0.040 0.000 0.982 69 D CA 1.843 55.899 54.000 0.093 0.000 0.828 69 D CB 0.214 41.062 40.800 0.080 0.000 0.967 69 D HN 0.247 nan 8.370 nan 0.000 0.464 70 M N -0.489 119.125 119.600 0.023 0.000 2.569 70 M HA 0.362 4.843 4.480 0.002 0.000 0.279 70 M C -1.528 174.633 176.300 -0.232 0.000 1.253 70 M CA -0.695 54.499 55.300 -0.176 0.000 0.867 70 M CB 3.839 36.272 32.600 -0.277 0.000 1.727 70 M HN -0.434 nan 8.290 nan 0.000 0.467 71 V N 1.896 121.548 119.914 -0.437 0.000 2.655 71 V HA 0.502 4.623 4.120 0.002 0.000 0.301 71 V C -1.651 174.204 176.094 -0.400 0.000 1.082 71 V CA -0.569 61.562 62.300 -0.282 0.000 0.899 71 V CB 1.847 33.649 31.823 -0.036 0.000 1.014 71 V HN 0.648 nan 8.190 nan 0.000 0.429 72 F N 2.726 122.682 119.950 0.009 0.000 2.402 72 F HA 0.748 5.276 4.527 0.002 0.000 0.355 72 F C 1.058 176.862 175.800 0.005 0.000 1.123 72 F CA -0.407 57.600 58.000 0.012 0.000 1.021 72 F CB 1.714 40.721 39.000 0.012 0.000 1.160 72 F HN 0.591 nan 8.300 nan 0.000 0.451 73 G N 0.939 109.835 108.800 0.160 0.000 2.580 73 G HA2 0.420 4.381 3.960 0.002 0.000 0.278 73 G HA3 0.420 4.381 3.960 0.002 0.000 0.278 73 G C 0.930 175.881 174.900 0.084 0.000 1.212 73 G CA -0.263 44.892 45.100 0.092 0.000 0.939 73 G HN 0.839 nan 8.290 nan 0.000 0.513 74 A N -0.270 122.570 122.820 0.034 0.000 2.042 74 A HA -0.141 4.180 4.320 0.002 0.000 0.222 74 A C 2.568 180.174 177.584 0.037 0.000 1.167 74 A CA 2.773 54.814 52.037 0.008 0.000 0.649 74 A CB -0.709 18.276 19.000 -0.026 0.000 0.809 74 A HN 1.043 nan 8.150 nan 0.000 0.457 75 S N -0.042 115.694 115.700 0.060 0.000 2.406 75 S HA -0.043 4.428 4.470 0.002 0.000 0.228 75 S C 1.076 175.726 174.600 0.082 0.000 1.020 75 S CA 0.734 58.975 58.200 0.067 0.000 0.965 75 S CB -1.420 61.820 63.200 0.068 0.000 0.798 75 S HN 0.685 nan 8.310 nan 0.000 0.488 76 T N 2.578 117.199 114.554 0.112 0.000 2.905 76 T HA 0.197 4.548 4.350 0.002 0.000 0.299 76 T C -0.048 174.695 174.700 0.072 0.000 1.024 76 T CA -0.324 61.850 62.100 0.123 0.000 1.151 76 T CB 0.150 69.147 68.868 0.214 0.000 0.987 76 T HN -0.031 nan 8.240 nan 0.000 0.535 77 K N 2.426 122.858 120.400 0.053 0.000 2.098 77 K HA 0.235 4.556 4.320 0.002 0.000 0.257 77 K C 1.689 178.277 176.600 -0.021 0.000 0.999 77 K CA -0.921 55.384 56.287 0.029 0.000 0.924 77 K CB 0.755 33.268 32.500 0.022 0.000 1.028 77 K HN 0.560 nan 8.250 nan 0.000 0.466 78 Q N 0.722 120.497 119.800 -0.042 0.000 2.077 78 Q HA -0.184 4.157 4.340 0.002 0.000 0.206 78 Q C 1.646 177.612 176.000 -0.056 0.000 0.989 78 Q CA 1.254 56.995 55.803 -0.102 0.000 0.853 78 Q CB -0.290 28.348 28.738 -0.167 0.000 0.907 78 Q HN 0.461 nan 8.270 nan 0.000 0.418 79 I N 2.217 122.767 120.570 -0.034 0.000 2.335 79 I HA -0.232 3.939 4.170 0.002 0.000 0.251 79 I C 1.168 177.320 176.117 0.059 0.000 1.129 79 I CA 1.443 62.753 61.300 0.016 0.000 1.402 79 I CB -0.613 37.378 38.000 -0.015 0.000 1.069 79 I HN 0.082 nan 8.210 nan 0.000 0.424 80 D N -0.510 119.904 120.400 0.022 0.000 2.234 80 D HA -0.052 4.589 4.640 0.002 0.000 0.205 80 D C 2.374 178.653 176.300 -0.035 0.000 0.962 80 D CA 0.845 54.872 54.000 0.045 0.000 0.855 80 D CB -0.028 40.823 40.800 0.086 0.000 0.951 80 D HN 0.245 nan 8.370 nan 0.000 0.500 81 V N 0.474 120.278 119.914 -0.183 0.000 2.488 81 V HA -0.209 3.912 4.120 0.002 0.000 0.246 81 V C 2.114 178.100 176.094 -0.180 0.000 1.046 81 V CA 0.982 63.038 62.300 -0.406 0.000 1.053 81 V CB -0.536 31.003 31.823 -0.473 0.000 0.679 81 V HN 0.136 nan 8.190 nan 0.000 0.458 82 Y N 1.371 121.587 120.300 -0.140 0.000 2.114 82 Y HA -0.238 4.313 4.550 0.001 0.000 0.284 82 Y C 2.731 178.608 175.900 -0.038 0.000 1.143 82 Y CA 1.909 59.958 58.100 -0.085 0.000 1.135 82 Y CB -0.128 38.285 38.460 -0.079 0.000 0.980 82 Y HN 0.067 nan 8.280 nan 0.000 0.499 83 R N -0.318 120.190 120.500 0.013 0.000 2.073 83 R HA -0.145 4.196 4.340 0.002 0.000 0.234 83 R C 2.439 178.706 176.300 -0.056 0.000 1.134 83 R CA 1.946 58.047 56.100 0.001 0.000 0.952 83 R CB -0.427 29.921 30.300 0.080 0.000 0.850 83 R HN 0.303 nan 8.270 nan 0.000 0.433 84 S N -0.239 115.466 115.700 0.009 0.000 2.345 84 S HA -0.079 4.392 4.470 0.002 0.000 0.220 84 S C 2.062 176.675 174.600 0.022 0.000 1.031 84 S CA 1.342 59.589 58.200 0.077 0.000 0.996 84 S CB -0.161 63.216 63.200 0.294 0.000 0.882 84 S HN 0.059 nan 8.310 nan 0.000 0.445 85 V N 1.343 121.236 119.914 -0.036 0.000 2.403 85 V HA 0.014 4.135 4.120 0.002 0.000 0.239 85 V C 2.349 178.339 176.094 -0.173 0.000 1.041 85 V CA 0.923 63.188 62.300 -0.059 0.000 1.051 85 V CB -0.723 31.084 31.823 -0.027 0.000 0.704 85 V HN 0.342 nan 8.190 nan 0.000 0.472 86 V N -1.076 118.625 119.914 -0.354 0.000 2.346 86 V HA -0.221 3.900 4.120 0.002 0.000 0.244 86 V C 2.539 178.327 176.094 -0.509 0.000 1.037 86 V CA 1.693 63.705 62.300 -0.480 0.000 1.029 86 V CB -0.885 30.521 31.823 -0.695 0.000 0.663 86 V HN 0.657 nan 8.190 nan 0.000 0.454 87 C N 1.672 120.570 119.300 -0.670 0.000 2.376 87 C HA -0.112 4.349 4.460 0.002 0.000 0.275 87 C C 0.761 175.651 174.990 -0.167 0.000 1.200 87 C CA 2.271 61.087 59.018 -0.337 0.000 1.756 87 C CB -1.564 26.065 27.740 -0.184 0.000 2.050 87 C HN 0.490 nan 8.230 nan 0.000 0.460 88 P HA -0.033 nan 4.420 nan 0.000 0.219 88 P C 1.723 178.959 177.300 -0.108 0.000 1.150 88 P CA 1.444 64.483 63.100 -0.103 0.000 0.814 88 P CB -0.356 31.294 31.700 -0.083 0.000 0.787 89 I N -0.743 119.756 120.570 -0.117 0.000 2.208 89 I HA -0.220 3.951 4.170 0.002 0.000 0.245 89 I C 2.332 178.399 176.117 -0.083 0.000 1.097 89 I CA 1.214 62.456 61.300 -0.097 0.000 1.363 89 I CB -0.730 37.217 38.000 -0.089 0.000 1.051 89 I HN -0.046 nan 8.210 nan 0.000 0.413 90 L N 1.059 122.230 121.223 -0.087 0.000 2.083 90 L HA -0.219 4.122 4.340 0.002 0.000 0.209 90 L C 1.911 178.747 176.870 -0.056 0.000 1.083 90 L CA 1.960 56.767 54.840 -0.055 0.000 0.752 90 L CB -0.958 41.088 42.059 -0.022 0.000 0.899 90 L HN 0.165 nan 8.230 nan 0.000 0.433 91 D N -0.648 119.713 120.400 -0.065 0.000 2.178 91 D HA -0.210 4.431 4.640 0.002 0.000 0.201 91 D C 2.090 178.354 176.300 -0.061 0.000 0.980 91 D CA 1.208 55.172 54.000 -0.060 0.000 0.842 91 D CB 0.178 40.942 40.800 -0.061 0.000 0.948 91 D HN 0.530 nan 8.370 nan 0.000 0.472 92 E N 0.129 120.277 120.200 -0.087 0.000 2.107 92 E HA -0.095 4.256 4.350 0.002 0.000 0.191 92 E C 2.011 178.630 176.600 0.031 0.000 0.982 92 E CA 0.525 56.851 56.400 -0.124 0.000 0.809 92 E CB 0.163 29.731 29.700 -0.221 0.000 0.756 92 E HN -0.039 nan 8.360 nan 0.000 0.459 93 V N 1.145 121.071 119.914 0.019 0.000 2.343 93 V HA -0.253 3.868 4.120 0.002 0.000 0.247 93 V C 2.317 178.429 176.094 0.030 0.000 1.051 93 V CA 1.618 63.944 62.300 0.043 0.000 1.036 93 V CB -0.392 31.424 31.823 -0.011 0.000 0.654 93 V HN 0.389 nan 8.190 nan 0.000 0.451 94 I N -0.737 119.826 120.570 -0.012 0.000 2.361 94 I HA -0.284 3.887 4.170 0.002 0.000 0.251 94 I C 2.237 178.362 176.117 0.013 0.000 1.133 94 I CA 1.666 62.943 61.300 -0.039 0.000 1.413 94 I CB -0.236 37.715 38.000 -0.081 0.000 1.073 94 I HN 0.315 nan 8.210 nan 0.000 0.424 95 M N 0.068 119.715 119.600 0.077 0.000 2.659 95 M HA 0.057 4.538 4.480 0.002 0.000 0.243 95 M C 1.083 177.498 176.300 0.192 0.000 1.111 95 M CA 0.640 56.029 55.300 0.148 0.000 1.070 95 M CB 0.119 32.838 32.600 0.198 0.000 1.525 95 M HN 0.452 nan 8.290 nan 0.000 0.517 96 G N 0.281 109.156 108.800 0.124 0.000 2.140 96 G HA2 -0.256 3.705 3.960 0.002 0.000 0.211 96 G HA3 -0.256 3.705 3.960 0.002 0.000 0.211 96 G C -0.540 174.312 174.900 -0.080 0.000 1.013 96 G CA -0.505 44.599 45.100 0.005 0.000 0.705 96 G HN 0.488 nan 8.290 nan 0.000 0.508 97 Y N 0.238 120.516 120.300 -0.036 0.000 2.457 97 Y HA 0.556 5.106 4.550 0.001 0.000 0.333 97 Y C 0.711 176.588 175.900 -0.039 0.000 1.119 97 Y CA -1.159 56.922 58.100 -0.032 0.000 1.143 97 Y CB 1.213 39.656 38.460 -0.028 0.000 1.230 97 Y HN 0.077 nan 8.280 nan 0.000 0.469 98 N N 1.481 120.237 118.700 0.094 0.000 2.498 98 N HA 0.439 5.180 4.740 0.002 0.000 0.287 98 N C -1.252 174.292 175.510 0.057 0.000 1.097 98 N CA -0.037 53.038 53.050 0.041 0.000 0.973 98 N CB 1.390 39.882 38.487 0.009 0.000 1.153 98 N HN 0.500 nan 8.380 nan 0.000 0.472 99 C N 0.125 119.438 119.300 0.020 0.000 3.090 99 C HA 0.643 5.104 4.460 0.002 0.000 0.305 99 C C -0.079 174.892 174.990 -0.033 0.000 1.292 99 C CA -0.563 58.459 59.018 0.006 0.000 1.482 99 C CB 2.104 29.843 27.740 -0.003 0.000 1.897 99 C HN 0.617 nan 8.230 nan 0.000 0.469 100 T N 1.830 116.353 114.554 -0.051 0.000 2.912 100 T HA 0.693 5.044 4.350 0.002 0.000 0.299 100 T C -1.091 173.526 174.700 -0.138 0.000 1.052 100 T CA -0.212 61.797 62.100 -0.151 0.000 0.996 100 T CB 1.070 69.805 68.868 -0.222 0.000 1.070 100 T HN 0.474 nan 8.240 nan 0.000 0.465 101 I N 2.697 123.150 120.570 -0.195 0.000 2.466 101 I HA 0.524 4.695 4.170 0.002 0.000 0.289 101 I C -1.095 174.941 176.117 -0.134 0.000 1.026 101 I CA -0.743 60.511 61.300 -0.077 0.000 1.078 101 I CB 1.545 39.527 38.000 -0.030 0.000 1.249 101 I HN 0.505 nan 8.210 nan 0.000 0.429 102 F N 3.859 123.850 119.950 0.069 0.000 2.470 102 F HA 0.759 5.287 4.527 0.002 0.000 0.329 102 F C 0.412 176.270 175.800 0.097 0.000 1.072 102 F CA -0.708 57.350 58.000 0.097 0.000 0.989 102 F CB 1.813 40.890 39.000 0.128 0.000 1.193 102 F HN 0.384 nan 8.300 nan 0.000 0.481 103 A N 2.628 125.633 122.820 0.309 0.000 2.291 103 A HA 0.606 4.927 4.320 0.002 0.000 0.311 103 A C -2.039 175.682 177.584 0.227 0.000 1.224 103 A CA -0.494 51.666 52.037 0.205 0.000 0.821 103 A CB 0.271 19.339 19.000 0.112 0.000 1.172 103 A HN 0.701 nan 8.150 nan 0.000 0.494 104 Y N 1.917 122.260 120.300 0.072 0.000 2.425 104 Y HA 0.679 5.230 4.550 0.002 0.000 0.344 104 Y C 0.219 176.094 175.900 -0.041 0.000 0.969 104 Y CA 0.304 58.410 58.100 0.009 0.000 1.052 104 Y CB 1.965 40.423 38.460 -0.004 0.000 1.215 104 Y HN 1.367 nan 8.280 nan 0.000 0.451 105 G N 4.247 112.686 108.800 -0.602 0.000 2.337 105 G HA2 0.098 4.059 3.960 0.002 0.000 0.298 105 G HA3 0.098 4.059 3.960 0.002 0.000 0.298 105 G C -1.927 172.740 174.900 -0.389 0.000 1.335 105 G CA -1.128 43.746 45.100 -0.376 0.000 0.875 105 G HN 0.791 nan 8.290 nan 0.000 0.579 106 Q N -0.224 119.429 119.800 -0.244 0.000 2.432 106 Q HA 0.403 4.744 4.340 0.002 0.000 0.264 106 Q C 0.360 176.268 176.000 -0.154 0.000 1.035 106 Q CA 0.243 55.929 55.803 -0.194 0.000 0.908 106 Q CB 0.306 28.968 28.738 -0.126 0.000 1.280 106 Q HN 0.539 nan 8.270 nan 0.000 0.455 107 T N 1.952 116.425 114.554 -0.135 0.000 2.946 107 T HA 0.250 4.601 4.350 0.002 0.000 0.311 107 T C 0.924 175.575 174.700 -0.080 0.000 1.063 107 T CA 0.883 62.921 62.100 -0.102 0.000 1.139 107 T CB 0.275 69.090 68.868 -0.088 0.000 0.994 107 T HN 0.932 nan 8.240 nan 0.000 0.547 108 G N 2.173 110.933 108.800 -0.067 0.000 2.199 108 G HA2 -0.334 3.627 3.960 0.002 0.000 0.254 108 G HA3 -0.334 3.627 3.960 0.002 0.000 0.254 108 G C 0.936 175.792 174.900 -0.074 0.000 0.982 108 G CA 0.704 45.766 45.100 -0.063 0.000 0.632 108 G HN 1.029 nan 8.290 nan 0.000 0.529 109 T N -1.722 112.787 114.554 -0.075 0.000 3.129 109 T HA 0.461 4.812 4.350 0.002 0.000 0.251 109 T C 2.061 176.731 174.700 -0.050 0.000 1.117 109 T CA 1.429 63.484 62.100 -0.075 0.000 1.034 109 T CB 0.388 69.209 68.868 -0.077 0.000 0.968 109 T HN 2.213 nan 8.240 nan 0.000 0.526 110 G N 1.546 110.333 108.800 -0.022 0.000 2.138 110 G HA2 -0.232 3.729 3.960 0.002 0.000 0.193 110 G HA3 -0.232 3.729 3.960 0.002 0.000 0.193 110 G C 0.724 175.686 174.900 0.103 0.000 0.998 110 G CA 0.163 45.298 45.100 0.058 0.000 0.668 110 G HN 0.521 nan 8.290 nan 0.000 0.516 111 K N -0.248 120.180 120.400 0.046 0.000 2.026 111 K HA -0.042 4.279 4.320 0.002 0.000 0.208 111 K C 2.500 179.133 176.600 0.055 0.000 1.048 111 K CA 1.816 58.129 56.287 0.043 0.000 0.929 111 K CB -0.283 32.223 32.500 0.010 0.000 0.713 111 K HN 0.335 nan 8.250 nan 0.000 0.439 112 T N 1.089 115.680 114.554 0.063 0.000 2.867 112 T HA -0.111 4.240 4.350 0.002 0.000 0.268 112 T C 1.460 176.205 174.700 0.074 0.000 1.057 112 T CA 0.837 62.972 62.100 0.059 0.000 1.136 112 T CB -0.283 68.620 68.868 0.059 0.000 0.874 112 T HN 0.143 nan 8.240 nan 0.000 0.466 113 F N 2.261 122.196 119.950 -0.025 0.000 2.134 113 F HA -0.128 4.400 4.527 0.002 0.000 0.299 113 F C 2.381 178.160 175.800 -0.034 0.000 1.097 113 F CA 1.188 59.171 58.000 -0.028 0.000 1.264 113 F CB -0.750 38.231 39.000 -0.032 0.000 1.001 113 F HN 0.056 nan 8.300 nan 0.000 0.479 114 T N 0.102 114.641 114.554 -0.025 0.000 2.770 114 T HA -0.158 4.193 4.350 0.002 0.000 0.263 114 T C 1.877 176.495 174.700 -0.137 0.000 1.039 114 T CA 1.591 63.626 62.100 -0.109 0.000 1.142 114 T CB -0.220 68.644 68.868 -0.007 0.000 0.868 114 T HN 0.114 nan 8.240 nan 0.000 0.435 115 M N 1.028 120.582 119.600 -0.076 0.000 2.200 115 M HA 0.031 4.512 4.480 0.002 0.000 0.265 115 M C 1.876 178.108 176.300 -0.113 0.000 1.066 115 M CA 1.490 56.747 55.300 -0.071 0.000 1.127 115 M CB -0.163 32.424 32.600 -0.022 0.000 1.379 115 M HN 0.307 nan 8.290 nan 0.000 0.420 116 E N -2.284 117.843 120.200 -0.121 0.000 2.399 116 E HA 0.442 4.793 4.350 0.002 0.000 0.206 116 E C 1.195 177.692 176.600 -0.173 0.000 0.812 116 E CA 0.391 56.714 56.400 -0.129 0.000 1.138 116 E CB 0.222 29.877 29.700 -0.075 0.000 1.140 116 E HN 0.387 nan 8.360 nan 0.000 0.536 117 G N 1.513 110.159 108.800 -0.256 0.000 2.527 117 G HA2 -0.221 3.740 3.960 0.002 0.000 0.227 117 G HA3 -0.221 3.740 3.960 0.002 0.000 0.227 117 G C -0.566 174.255 174.900 -0.131 0.000 1.291 117 G CA 0.014 44.850 45.100 -0.441 0.000 0.904 117 G HN 0.218 nan 8.290 nan 0.000 0.577 118 E N -1.084 119.077 120.200 -0.066 0.000 2.425 118 E HA 0.581 4.932 4.350 0.002 0.000 0.272 118 E C -0.817 175.828 176.600 0.075 0.000 1.061 118 E CA -1.203 55.245 56.400 0.079 0.000 0.877 118 E CB 1.016 30.846 29.700 0.218 0.000 1.590 118 E HN 0.433 nan 8.360 nan 0.000 0.462 119 R N 0.463 121.026 120.500 0.105 0.000 2.474 119 R HA 0.466 4.807 4.340 0.002 0.000 0.295 119 R C -0.647 175.725 176.300 0.119 0.000 0.980 119 R CA -0.646 55.521 56.100 0.112 0.000 0.934 119 R CB 1.341 31.717 30.300 0.127 0.000 1.101 119 R HN 0.358 nan 8.270 nan 0.000 0.469 120 S N 4.887 120.668 115.700 0.134 0.000 2.531 120 S HA 0.165 4.636 4.470 0.002 0.000 0.279 120 S C -1.904 172.787 174.600 0.152 0.000 1.305 120 S CA -0.782 57.517 58.200 0.164 0.000 1.058 120 S CB 0.446 63.807 63.200 0.269 0.000 0.899 120 S HN 0.375 nan 8.310 nan 0.000 0.493 121 P HA 0.039 nan 4.420 nan 0.000 0.267 121 P C 0.054 177.394 177.300 0.068 0.000 1.201 121 P CA 0.223 63.371 63.100 0.081 0.000 0.775 121 P CB 0.157 31.895 31.700 0.064 0.000 0.854 122 N N 0.590 119.318 118.700 0.047 0.000 2.869 122 N HA -0.166 4.575 4.740 0.002 0.000 0.249 122 N C -0.288 175.228 175.510 0.011 0.000 1.104 122 N CA 1.201 54.266 53.050 0.024 0.000 0.760 122 N CB -1.733 36.760 38.487 0.011 0.000 1.108 122 N HN 0.632 nan 8.380 nan 0.000 0.555 123 E N -1.634 118.586 120.200 0.033 0.000 2.539 123 E HA -0.346 4.005 4.350 0.002 0.000 0.253 123 E C 0.505 177.090 176.600 -0.024 0.000 1.145 123 E CA 1.067 57.482 56.400 0.025 0.000 0.738 123 E CB -1.005 28.703 29.700 0.013 0.000 1.308 123 E HN 0.732 nan 8.360 nan 0.000 0.409 124 E N -0.897 119.275 120.200 -0.046 0.000 2.110 124 E HA -0.147 4.204 4.350 0.002 0.000 0.193 124 E C 0.455 176.786 176.600 -0.448 0.000 0.988 124 E CA 1.259 57.489 56.400 -0.283 0.000 0.804 124 E CB -0.071 29.391 29.700 -0.397 0.000 0.745 124 E HN 0.384 nan 8.360 nan 0.000 0.458 125 Y N 0.257 120.539 120.300 -0.029 0.000 2.630 125 Y HA 0.296 4.847 4.550 0.002 0.000 0.337 125 Y C 0.589 176.444 175.900 -0.076 0.000 1.051 125 Y CA -1.465 56.598 58.100 -0.061 0.000 1.121 125 Y CB 0.894 39.309 38.460 -0.075 0.000 1.299 125 Y HN -0.210 nan 8.280 nan 0.000 0.498 126 T N -1.752 112.832 114.554 0.051 0.000 2.882 126 T HA 0.033 4.384 4.350 0.002 0.000 0.287 126 T C 1.065 175.685 174.700 -0.133 0.000 1.014 126 T CA -0.712 61.328 62.100 -0.100 0.000 1.049 126 T CB 0.605 69.340 68.868 -0.222 0.000 1.001 126 T HN 0.921 nan 8.240 nan 0.000 0.525 127 W N 2.188 123.328 121.300 -0.267 0.000 2.358 127 W HA -0.152 4.509 4.660 0.002 0.000 0.303 127 W C 1.319 177.719 176.519 -0.198 0.000 1.208 127 W CA 1.545 58.752 57.345 -0.230 0.000 1.274 127 W CB -1.045 28.196 29.460 -0.365 0.000 1.138 127 W HN 0.943 nan 8.180 nan 0.000 0.515 128 E N 0.705 120.063 120.200 -1.404 0.000 2.463 128 E HA -0.178 4.173 4.350 0.002 0.000 0.201 128 E C 1.472 177.625 176.600 -0.745 0.000 1.045 128 E CA 1.482 57.041 56.400 -1.401 0.000 0.872 128 E CB -0.343 28.248 29.700 -1.848 0.000 0.797 128 E HN 0.474 nan 8.360 nan 0.000 0.538 129 E N 0.458 120.380 120.200 -0.464 0.000 2.465 129 E HA 0.010 4.361 4.350 0.002 0.000 0.209 129 E C -0.105 176.282 176.600 -0.355 0.000 0.951 129 E CA -0.316 55.902 56.400 -0.302 0.000 0.997 129 E CB 0.405 30.040 29.700 -0.110 0.000 1.025 129 E HN 0.178 nan 8.360 nan 0.000 0.500 130 D N 1.557 121.772 120.400 -0.309 0.000 2.531 130 D HA -0.059 4.582 4.640 0.002 0.000 0.239 130 D C -1.659 174.385 176.300 -0.427 0.000 1.144 130 D CA -0.919 52.837 54.000 -0.407 0.000 0.869 130 D CB 1.174 41.898 40.800 -0.126 0.000 1.160 130 D HN -0.010 nan 8.370 nan 0.000 0.484 131 P HA -0.014 nan 4.420 nan 0.000 0.225 131 P C 1.405 178.588 177.300 -0.195 0.000 1.156 131 P CA 0.614 63.507 63.100 -0.346 0.000 0.787 131 P CB 0.316 31.808 31.700 -0.347 0.000 0.802 132 L N -1.645 119.485 121.223 -0.155 0.000 2.558 132 L HA 0.171 4.512 4.340 0.002 0.000 0.225 132 L C 1.189 177.941 176.870 -0.195 0.000 1.128 132 L CA -0.401 54.386 54.840 -0.087 0.000 0.868 132 L CB -0.702 41.389 42.059 0.053 0.000 1.006 132 L HN -0.142 nan 8.230 nan 0.000 0.454 133 A N 0.510 123.230 122.820 -0.166 0.000 2.555 133 A HA 0.401 4.722 4.320 0.002 0.000 0.233 133 A C 0.731 178.181 177.584 -0.224 0.000 1.060 133 A CA 0.711 52.659 52.037 -0.148 0.000 0.759 133 A CB 0.015 18.959 19.000 -0.093 0.000 0.995 133 A HN 0.290 nan 8.150 nan 0.000 0.506 134 G N -0.193 108.477 108.800 -0.217 0.000 2.971 134 G HA2 0.467 4.428 3.960 0.002 0.000 0.235 134 G HA3 0.467 4.428 3.960 0.002 0.000 0.235 134 G C 0.875 175.695 174.900 -0.133 0.000 1.351 134 G CA -0.278 44.681 45.100 -0.236 0.000 1.039 134 G HN 0.589 nan 8.290 nan 0.000 0.563 135 I N -0.052 120.462 120.570 -0.094 0.000 2.091 135 I HA -0.219 3.952 4.170 0.002 0.000 0.239 135 I C 2.714 178.813 176.117 -0.030 0.000 1.061 135 I CA 1.292 62.596 61.300 0.006 0.000 1.317 135 I CB -0.267 37.732 38.000 -0.001 0.000 1.031 135 I HN 0.370 nan 8.210 nan 0.000 0.401 136 I N 0.640 121.130 120.570 -0.133 0.000 2.091 136 I HA -0.244 3.927 4.170 0.002 0.000 0.239 136 I C -0.356 175.654 176.117 -0.179 0.000 1.061 136 I CA 1.741 62.887 61.300 -0.256 0.000 1.317 136 I CB -2.032 35.661 38.000 -0.513 0.000 1.031 136 I HN 0.227 nan 8.210 nan 0.000 0.401 137 P HA -0.132 nan 4.420 nan 0.000 0.216 137 P C 1.555 178.930 177.300 0.125 0.000 1.153 137 P CA 1.559 64.682 63.100 0.038 0.000 0.844 137 P CB -0.179 31.576 31.700 0.092 0.000 0.787 138 R N -0.578 119.904 120.500 -0.031 0.000 2.083 138 R HA -0.076 4.265 4.340 0.002 0.000 0.237 138 R C 2.492 178.696 176.300 -0.161 0.000 1.137 138 R CA 2.123 58.099 56.100 -0.208 0.000 0.951 138 R CB -1.276 28.721 30.300 -0.506 0.000 0.851 138 R HN 0.178 nan 8.270 nan 0.000 0.434 139 T N 1.537 116.079 114.554 -0.021 0.000 2.720 139 T HA -0.119 4.232 4.350 0.002 0.000 0.268 139 T C 1.852 176.619 174.700 0.112 0.000 1.037 139 T CA 1.100 63.282 62.100 0.137 0.000 1.144 139 T CB -0.141 68.814 68.868 0.147 0.000 0.864 139 T HN 0.122 nan 8.240 nan 0.000 0.444 140 L N -0.108 121.193 121.223 0.130 0.000 1.994 140 L HA -0.135 4.206 4.340 0.002 0.000 0.208 140 L C 2.554 179.635 176.870 0.352 0.000 1.071 140 L CA 1.849 56.816 54.840 0.212 0.000 0.745 140 L CB -0.566 41.637 42.059 0.240 0.000 0.892 140 L HN 0.375 nan 8.230 nan 0.000 0.431 141 H N -0.631 118.615 119.070 0.294 0.000 2.387 141 H HA -0.187 4.370 4.556 0.002 0.000 0.299 141 H C 2.335 177.779 175.328 0.194 0.000 1.099 141 H CA 1.508 57.744 56.048 0.313 0.000 1.315 141 H CB 0.235 30.103 29.762 0.176 0.000 1.380 141 H HN 0.200 nan 8.280 nan 0.000 0.513 142 Q N 0.278 120.162 119.800 0.139 0.000 2.119 142 Q HA -0.098 4.243 4.340 0.002 0.000 0.201 142 Q C 2.622 178.599 176.000 -0.037 0.000 0.972 142 Q CA 1.304 57.128 55.803 0.035 0.000 0.847 142 Q CB -0.171 28.615 28.738 0.079 0.000 0.903 142 Q HN 0.618 nan 8.270 nan 0.000 0.433 143 I N -0.138 120.386 120.570 -0.078 0.000 2.194 143 I HA -0.288 3.883 4.170 0.002 0.000 0.246 143 I C 1.782 177.653 176.117 -0.410 0.000 1.093 143 I CA 1.295 62.411 61.300 -0.306 0.000 1.355 143 I CB -0.361 37.387 38.000 -0.420 0.000 1.046 143 I HN 0.063 nan 8.210 nan 0.000 0.413 144 F N 0.583 120.498 119.950 -0.059 0.000 2.325 144 F HA -0.105 4.423 4.527 0.001 0.000 0.299 144 F C 2.536 178.321 175.800 -0.025 0.000 1.090 144 F CA 0.896 58.934 58.000 0.063 0.000 1.392 144 F CB -0.332 38.730 39.000 0.104 0.000 1.053 144 F HN 0.025 nan 8.300 nan 0.000 0.521 145 E N 0.594 120.805 120.200 0.017 0.000 2.051 145 E HA -0.109 4.242 4.350 0.002 0.000 0.189 145 E C 2.086 178.670 176.600 -0.026 0.000 0.979 145 E CA 0.876 57.260 56.400 -0.027 0.000 0.803 145 E CB -0.268 29.385 29.700 -0.078 0.000 0.761 145 E HN 0.412 nan 8.360 nan 0.000 0.451 146 K N 0.497 120.852 120.400 -0.074 0.000 2.097 146 K HA 0.016 4.337 4.320 0.002 0.000 0.205 146 K C 1.966 178.494 176.600 -0.120 0.000 1.050 146 K CA 0.710 56.943 56.287 -0.090 0.000 0.938 146 K CB 0.022 32.455 32.500 -0.111 0.000 0.718 146 K HN 0.080 nan 8.250 nan 0.000 0.442 147 L N 0.878 121.963 121.223 -0.230 0.000 2.629 147 L HA 0.030 4.371 4.340 0.002 0.000 0.230 147 L C 1.883 178.830 176.870 0.129 0.000 1.151 147 L CA 0.046 54.749 54.840 -0.228 0.000 0.924 147 L CB -0.120 41.330 42.059 -1.015 0.000 1.137 147 L HN 0.162 nan 8.230 nan 0.000 0.457 148 T N 1.005 115.631 114.554 0.119 0.000 2.778 148 T HA -0.156 4.195 4.350 0.002 0.000 0.269 148 T C 0.722 175.514 174.700 0.153 0.000 1.050 148 T CA 2.037 64.246 62.100 0.182 0.000 1.137 148 T CB -0.027 68.913 68.868 0.120 0.000 0.860 148 T HN 0.658 nan 8.240 nan 0.000 0.468 149 D N -0.762 119.703 120.400 0.108 0.000 3.486 149 D HA 0.010 4.651 4.640 0.002 0.000 0.294 149 D C 0.245 176.582 176.300 0.063 0.000 1.593 149 D CA -0.330 53.722 54.000 0.086 0.000 0.776 149 D CB -1.466 39.373 40.800 0.065 0.000 1.353 149 D HN 0.377 nan 8.370 nan 0.000 0.608 150 N N 1.158 119.895 118.700 0.061 0.000 2.398 150 N HA 0.158 4.899 4.740 0.002 0.000 0.188 150 N C 1.491 177.030 175.510 0.047 0.000 1.122 150 N CA 0.749 53.824 53.050 0.041 0.000 0.866 150 N CB 0.129 38.629 38.487 0.021 0.000 0.970 150 N HN 0.444 nan 8.380 nan 0.000 0.462 151 G N -0.788 108.052 108.800 0.066 0.000 2.141 151 G HA2 -0.216 3.745 3.960 0.002 0.000 0.231 151 G HA3 -0.216 3.745 3.960 0.002 0.000 0.231 151 G C -0.362 174.583 174.900 0.075 0.000 0.984 151 G CA 0.338 45.475 45.100 0.063 0.000 0.660 151 G HN 0.427 nan 8.290 nan 0.000 0.525 152 T N 0.945 115.562 114.554 0.104 0.000 2.770 152 T HA 0.508 4.859 4.350 0.002 0.000 0.297 152 T C -0.165 174.667 174.700 0.222 0.000 0.997 152 T CA -0.331 61.844 62.100 0.125 0.000 0.949 152 T CB 1.783 70.703 68.868 0.086 0.000 0.941 152 T HN 0.284 nan 8.240 nan 0.000 0.457 153 E N 3.446 123.745 120.200 0.165 0.000 2.257 153 E HA 0.432 4.783 4.350 0.002 0.000 0.278 153 E C -0.707 176.026 176.600 0.222 0.000 1.049 153 E CA -0.305 56.182 56.400 0.144 0.000 0.876 153 E CB 0.090 29.833 29.700 0.071 0.000 1.035 153 E HN 0.548 nan 8.360 nan 0.000 0.419 154 F N 1.266 121.238 119.950 0.037 0.000 2.588 154 F HA 0.742 5.269 4.527 0.001 0.000 0.314 154 F C -0.680 175.150 175.800 0.050 0.000 1.069 154 F CA -1.121 56.896 58.000 0.029 0.000 0.931 154 F CB 1.398 40.384 39.000 -0.023 0.000 1.260 154 F HN 0.230 nan 8.300 nan 0.000 0.465 155 S N 1.643 117.470 115.700 0.212 0.000 2.521 155 S HA 0.807 5.278 4.470 0.002 0.000 0.295 155 S C -1.608 173.121 174.600 0.215 0.000 1.098 155 S CA -0.686 57.596 58.200 0.136 0.000 0.999 155 S CB 1.582 64.855 63.200 0.121 0.000 1.034 155 S HN 0.780 nan 8.310 nan 0.000 0.483 156 V N 3.690 123.697 119.914 0.156 0.000 2.384 156 V HA 0.537 4.658 4.120 0.002 0.000 0.287 156 V C -0.189 175.956 176.094 0.086 0.000 1.020 156 V CA -0.505 61.861 62.300 0.110 0.000 0.850 156 V CB 1.417 33.286 31.823 0.077 0.000 0.987 156 V HN 0.880 nan 8.190 nan 0.000 0.436 157 K N 3.519 123.961 120.400 0.069 0.000 2.318 157 K HA 0.823 5.144 4.320 0.002 0.000 0.249 157 K C -1.195 175.421 176.600 0.026 0.000 0.942 157 K CA -0.689 55.629 56.287 0.051 0.000 0.808 157 K CB 2.698 35.249 32.500 0.085 0.000 1.189 157 K HN 0.562 nan 8.250 nan 0.000 0.428 158 V N -1.585 118.320 119.914 -0.015 0.000 2.760 158 V HA 0.659 4.780 4.120 0.002 0.000 0.309 158 V C -0.616 175.338 176.094 -0.234 0.000 1.077 158 V CA -0.584 61.648 62.300 -0.112 0.000 0.910 158 V CB 1.898 33.683 31.823 -0.063 0.000 1.008 158 V HN 0.640 nan 8.190 nan 0.000 0.424 159 S N 3.601 119.098 115.700 -0.339 0.000 2.568 159 S HA 0.882 5.353 4.470 0.002 0.000 0.293 159 S C -1.300 173.031 174.600 -0.448 0.000 1.089 159 S CA -0.566 57.462 58.200 -0.286 0.000 0.945 159 S CB 1.743 64.858 63.200 -0.141 0.000 1.077 159 S HN 1.027 nan 8.310 nan 0.000 0.485 160 L N 3.613 124.660 121.223 -0.293 0.000 2.427 160 L HA 0.649 4.990 4.340 0.002 0.000 0.264 160 L C -1.737 175.109 176.870 -0.039 0.000 0.989 160 L CA -0.608 54.106 54.840 -0.211 0.000 0.865 160 L CB 1.032 42.981 42.059 -0.183 0.000 1.209 160 L HN 0.558 nan 8.230 nan 0.000 0.430 161 L N 4.802 126.028 121.223 0.005 0.000 2.319 161 L HA 0.626 4.967 4.340 0.002 0.000 0.281 161 L C -0.700 176.248 176.870 0.129 0.000 1.005 161 L CA 0.132 55.008 54.840 0.060 0.000 0.828 161 L CB 1.379 43.454 42.059 0.027 0.000 1.227 161 L HN 0.669 nan 8.230 nan 0.000 0.415 162 E N 5.557 125.881 120.200 0.207 0.000 2.256 162 E HA 0.550 4.901 4.350 0.002 0.000 0.267 162 E C -1.155 175.657 176.600 0.353 0.000 0.892 162 E CA -0.773 55.794 56.400 0.279 0.000 0.775 162 E CB 2.653 32.549 29.700 0.327 0.000 1.207 162 E HN 0.490 nan 8.360 nan 0.000 0.420 163 I N 2.277 123.045 120.570 0.331 0.000 2.355 163 I HA 0.272 4.443 4.170 0.002 0.000 0.288 163 I C -1.225 175.128 176.117 0.395 0.000 0.999 163 I CA -0.838 60.661 61.300 0.331 0.000 1.163 163 I CB 0.732 38.871 38.000 0.232 0.000 1.316 163 I HN 0.496 nan 8.210 nan 0.000 0.454 164 Y N 6.764 127.285 120.300 0.368 0.000 2.326 164 Y HA 0.306 4.857 4.550 0.002 0.000 0.329 164 Y C 0.565 176.623 175.900 0.264 0.000 0.973 164 Y CA -0.760 57.502 58.100 0.270 0.000 1.162 164 Y CB 1.014 39.639 38.460 0.275 0.000 1.147 164 Y HN 0.732 nan 8.280 nan 0.000 0.456 165 N N 3.763 122.238 118.700 -0.374 0.000 2.754 165 N HA -0.220 4.521 4.740 0.002 0.000 0.248 165 N C -0.440 175.050 175.510 -0.033 0.000 1.093 165 N CA 1.462 54.355 53.050 -0.263 0.000 0.699 165 N CB -0.620 37.685 38.487 -0.303 0.000 1.016 165 N HN 0.808 nan 8.380 nan 0.000 0.552 166 E N -2.477 117.727 120.200 0.007 0.000 3.286 166 E HA -0.225 4.126 4.350 0.002 0.000 0.292 166 E C -0.641 175.970 176.600 0.018 0.000 0.928 166 E CA 1.517 57.928 56.400 0.019 0.000 0.982 166 E CB -1.523 28.176 29.700 -0.002 0.000 1.500 166 E HN 0.859 nan 8.360 nan 0.000 0.441 167 E N -0.618 119.621 120.200 0.064 0.000 2.281 167 E HA 0.672 5.023 4.350 0.002 0.000 0.262 167 E C -0.032 176.483 176.600 -0.141 0.000 0.933 167 E CA -0.826 55.538 56.400 -0.059 0.000 0.809 167 E CB 1.438 31.108 29.700 -0.050 0.000 1.242 167 E HN -0.028 nan 8.360 nan 0.000 0.418 168 L N 2.029 123.008 121.223 -0.406 0.000 2.329 168 L HA 0.579 4.920 4.340 0.002 0.000 0.279 168 L C -1.003 175.473 176.870 -0.656 0.000 1.014 168 L CA -0.643 53.999 54.840 -0.329 0.000 0.814 168 L CB 0.526 42.482 42.059 -0.172 0.000 1.257 168 L HN 0.403 nan 8.230 nan 0.000 0.424 169 F N 0.099 120.106 119.950 0.094 0.000 2.588 169 F HA 0.383 4.911 4.527 0.002 0.000 0.314 169 F C -0.199 175.630 175.800 0.048 0.000 1.069 169 F CA -0.940 57.101 58.000 0.070 0.000 0.931 169 F CB 1.727 40.778 39.000 0.084 0.000 1.260 169 F HN 0.330 nan 8.300 nan 0.000 0.465 170 D N 2.357 122.865 120.400 0.180 0.000 2.392 170 D HA 0.257 4.898 4.640 0.002 0.000 0.228 170 D C -0.105 176.243 176.300 0.079 0.000 1.074 170 D CA -0.211 53.842 54.000 0.089 0.000 0.838 170 D CB 1.107 41.932 40.800 0.042 0.000 1.067 170 D HN 0.415 nan 8.370 nan 0.000 0.511 171 L N 4.345 125.604 121.223 0.060 0.000 2.688 171 L HA 0.181 4.522 4.340 0.002 0.000 0.234 171 L C 0.973 177.839 176.870 -0.007 0.000 1.192 171 L CA 0.305 55.161 54.840 0.027 0.000 0.984 171 L CB -0.211 41.876 42.059 0.046 0.000 1.232 171 L HN 0.561 nan 8.230 nan 0.000 0.465 172 L N -1.322 119.889 121.223 -0.020 0.000 3.086 172 L HA 0.190 4.531 4.340 0.002 0.000 0.274 172 L C 0.733 177.589 176.870 -0.024 0.000 1.184 172 L CA 0.034 54.852 54.840 -0.036 0.000 1.002 172 L CB 0.503 42.518 42.059 -0.074 0.000 1.383 172 L HN 0.233 nan 8.230 nan 0.000 0.582 173 N N 2.405 121.098 118.700 -0.012 0.000 2.439 173 N HA 0.109 4.850 4.740 0.002 0.000 0.243 173 N C -1.590 173.915 175.510 -0.007 0.000 1.088 173 N CA -1.386 51.661 53.050 -0.006 0.000 0.940 173 N CB 1.379 39.869 38.487 0.005 0.000 1.180 173 N HN -0.076 nan 8.380 nan 0.000 0.505 174 P HA -0.064 nan 4.420 nan 0.000 0.219 174 P C 0.877 178.172 177.300 -0.008 0.000 1.150 174 P CA 0.855 63.948 63.100 -0.012 0.000 0.814 174 P CB 0.315 32.008 31.700 -0.011 0.000 0.787 175 S N 0.667 116.365 115.700 -0.003 0.000 2.380 175 S HA -0.110 4.361 4.470 0.002 0.000 0.217 175 S C 1.422 176.023 174.600 0.001 0.000 1.036 175 S CA 1.466 59.665 58.200 -0.001 0.000 1.050 175 S CB -1.290 61.912 63.200 0.002 0.000 1.016 175 S HN 0.462 nan 8.310 nan 0.000 0.419 176 S N 2.626 118.329 115.700 0.005 0.000 2.606 176 S HA 0.188 4.659 4.470 0.002 0.000 0.257 176 S C -0.312 174.292 174.600 0.007 0.000 1.327 176 S CA -0.464 57.742 58.200 0.011 0.000 0.984 176 S CB 0.214 63.426 63.200 0.020 0.000 0.941 176 S HN 0.547 nan 8.310 nan 0.000 0.576 177 D N -0.698 119.710 120.400 0.013 0.000 2.467 177 D HA 0.215 4.856 4.640 0.002 0.000 0.245 177 D C 1.426 177.740 176.300 0.024 0.000 1.038 177 D CA -0.368 53.632 54.000 0.000 0.000 1.038 177 D CB 1.226 42.019 40.800 -0.011 0.000 1.278 177 D HN 0.679 nan 8.370 nan 0.000 0.564 178 V N -0.567 119.337 119.914 -0.016 0.000 2.809 178 V HA -0.117 4.004 4.120 0.002 0.000 0.256 178 V C 1.846 177.989 176.094 0.082 0.000 1.080 178 V CA 2.172 64.467 62.300 -0.008 0.000 1.102 178 V CB -0.976 30.720 31.823 -0.212 0.000 0.705 178 V HN 0.629 nan 8.190 nan 0.000 0.475 179 S N -0.141 115.589 115.700 0.049 0.000 2.547 179 S HA 0.018 4.489 4.470 0.002 0.000 0.235 179 S C 0.698 175.429 174.600 0.219 0.000 0.980 179 S CA 0.407 58.674 58.200 0.113 0.000 0.941 179 S CB -0.710 62.515 63.200 0.042 0.000 0.763 179 S HN 0.827 nan 8.310 nan 0.000 0.532 180 E N 1.738 122.053 120.200 0.192 0.000 2.167 180 E HA 0.331 4.682 4.350 0.002 0.000 0.284 180 E C -0.352 176.298 176.600 0.083 0.000 1.016 180 E CA -0.431 56.040 56.400 0.119 0.000 0.817 180 E CB 0.833 30.573 29.700 0.067 0.000 1.080 180 E HN 0.425 nan 8.360 nan 0.000 0.397 181 R N 2.908 123.371 120.500 -0.061 0.000 2.486 181 R HA 0.470 4.811 4.340 0.002 0.000 0.286 181 R C -0.069 176.116 176.300 -0.191 0.000 0.999 181 R CA -0.702 55.204 56.100 -0.322 0.000 0.993 181 R CB 1.051 31.135 30.300 -0.361 0.000 1.084 181 R HN 0.323 nan 8.270 nan 0.000 0.487 182 L N 1.750 122.839 121.223 -0.223 0.000 2.416 182 L HA 0.355 4.696 4.340 0.002 0.000 0.262 182 L C 0.096 176.879 176.870 -0.145 0.000 1.093 182 L CA -0.925 53.842 54.840 -0.122 0.000 0.801 182 L CB 0.978 42.985 42.059 -0.087 0.000 1.191 182 L HN 0.449 nan 8.230 nan 0.000 0.459 183 Q N 2.144 121.876 119.800 -0.114 0.000 2.309 183 Q HA 0.624 4.965 4.340 0.002 0.000 0.264 183 Q C -0.751 175.034 176.000 -0.360 0.000 1.008 183 Q CA -0.535 55.118 55.803 -0.250 0.000 0.853 183 Q CB 2.642 31.248 28.738 -0.220 0.000 1.314 183 Q HN 0.555 nan 8.270 nan 0.000 0.448 184 M N 0.416 119.696 119.600 -0.534 0.000 2.528 184 M HA 0.743 5.224 4.480 0.002 0.000 0.321 184 M C -1.681 174.175 176.300 -0.741 0.000 1.153 184 M CA -0.547 54.492 55.300 -0.435 0.000 0.951 184 M CB 1.371 33.860 32.600 -0.186 0.000 1.705 184 M HN 0.491 nan 8.290 nan 0.000 0.451 185 F N -0.766 119.177 119.950 -0.011 0.000 2.620 185 F HA 0.521 5.049 4.527 0.002 0.000 0.320 185 F C -0.174 175.621 175.800 -0.008 0.000 1.069 185 F CA -0.853 57.142 58.000 -0.008 0.000 0.953 185 F CB 1.065 40.060 39.000 -0.008 0.000 1.322 185 F HN 0.543 nan 8.300 nan 0.000 0.479 186 D N 0.753 121.261 120.400 0.180 0.000 2.382 186 D HA 0.023 4.664 4.640 0.002 0.000 0.245 186 D C -0.785 175.570 176.300 0.091 0.000 1.120 186 D CA 0.205 54.263 54.000 0.095 0.000 0.890 186 D CB 0.958 41.800 40.800 0.070 0.000 1.201 186 D HN 0.406 nan 8.370 nan 0.000 0.433 187 D N 2.351 122.783 120.400 0.053 0.000 2.336 187 D HA 0.099 4.740 4.640 0.002 0.000 0.249 187 D C -1.673 174.639 176.300 0.020 0.000 1.213 187 D CA -1.929 52.092 54.000 0.035 0.000 0.870 187 D CB 1.540 42.352 40.800 0.021 0.000 1.076 187 D HN -0.020 nan 8.370 nan 0.000 0.483 188 P HA -0.188 nan 4.420 nan 0.000 0.215 188 P C 1.060 178.361 177.300 0.001 0.000 1.157 188 P CA 1.504 64.607 63.100 0.005 0.000 0.874 188 P CB 0.349 32.045 31.700 -0.007 0.000 0.790 189 R N 0.235 120.734 120.500 -0.002 0.000 2.205 189 R HA -0.145 4.196 4.340 0.002 0.000 0.221 189 R C 0.718 177.015 176.300 -0.004 0.000 1.101 189 R CA 1.779 57.876 56.100 -0.004 0.000 0.869 189 R CB -1.842 28.455 30.300 -0.005 0.000 0.815 189 R HN 0.373 nan 8.270 nan 0.000 0.434 190 N N 1.144 119.840 118.700 -0.005 0.000 2.485 190 N HA 0.144 4.885 4.740 0.002 0.000 0.243 190 N C -0.176 175.328 175.510 -0.010 0.000 0.987 190 N CA -0.525 52.519 53.050 -0.010 0.000 0.940 190 N CB 1.489 39.967 38.487 -0.015 0.000 1.122 190 N HN -0.082 nan 8.380 nan 0.000 0.509 191 K N 1.689 122.084 120.400 -0.009 0.000 2.152 191 K HA -0.196 4.125 4.320 0.002 0.000 0.206 191 K C 1.722 178.308 176.600 -0.023 0.000 1.048 191 K CA 0.967 57.250 56.287 -0.007 0.000 0.933 191 K CB -0.144 32.357 32.500 0.001 0.000 0.721 191 K HN 0.759 nan 8.250 nan 0.000 0.447 192 R N 0.497 120.970 120.500 -0.044 0.000 2.193 192 R HA -0.050 4.291 4.340 0.002 0.000 0.229 192 R C 0.826 177.080 176.300 -0.078 0.000 1.110 192 R CA 1.143 57.191 56.100 -0.088 0.000 0.988 192 R CB -0.346 29.890 30.300 -0.107 0.000 0.871 192 R HN 0.027 nan 8.270 nan 0.000 0.458 193 G N 0.640 109.415 108.800 -0.042 0.000 2.476 193 G HA2 0.427 4.388 3.960 0.002 0.000 0.286 193 G HA3 0.427 4.388 3.960 0.002 0.000 0.286 193 G C -1.291 173.607 174.900 -0.005 0.000 1.177 193 G CA -0.534 44.550 45.100 -0.025 0.000 0.870 193 G HN 0.077 nan 8.290 nan 0.000 0.528 194 V N 1.764 121.681 119.914 0.004 0.000 2.823 194 V HA 0.592 4.713 4.120 0.002 0.000 0.312 194 V C -0.883 175.238 176.094 0.045 0.000 1.072 194 V CA -1.079 61.236 62.300 0.025 0.000 0.937 194 V CB 1.894 33.721 31.823 0.007 0.000 1.013 194 V HN 0.558 nan 8.190 nan 0.000 0.430 195 I N 6.475 127.100 120.570 0.092 0.000 2.362 195 I HA 0.447 4.618 4.170 0.002 0.000 0.289 195 I C -0.462 175.744 176.117 0.149 0.000 0.994 195 I CA -0.282 61.086 61.300 0.113 0.000 1.158 195 I CB 1.688 39.764 38.000 0.128 0.000 1.315 195 I HN 0.492 nan 8.210 nan 0.000 0.451 196 I N 6.507 127.131 120.570 0.090 0.000 2.307 196 I HA 0.192 4.363 4.170 0.002 0.000 0.287 196 I C 0.681 176.855 176.117 0.096 0.000 1.054 196 I CA -0.422 60.917 61.300 0.065 0.000 1.218 196 I CB 0.634 38.642 38.000 0.014 0.000 1.398 196 I HN 0.403 nan 8.210 nan 0.000 0.475 197 K N 5.299 125.806 120.400 0.179 0.000 2.447 197 K HA 0.194 4.515 4.320 0.002 0.000 0.281 197 K C 1.138 177.787 176.600 0.082 0.000 1.031 197 K CA 1.064 57.453 56.287 0.170 0.000 1.019 197 K CB 0.270 32.962 32.500 0.319 0.000 0.918 197 K HN 0.919 nan 8.250 nan 0.000 0.476 198 G N 3.154 111.987 108.800 0.054 0.000 2.175 198 G HA2 -0.259 3.702 3.960 0.002 0.000 0.244 198 G HA3 -0.259 3.702 3.960 0.002 0.000 0.244 198 G C -0.182 174.729 174.900 0.017 0.000 0.982 198 G CA 0.068 45.186 45.100 0.030 0.000 0.641 198 G HN 0.572 nan 8.290 nan 0.000 0.527 199 L N 2.169 123.402 121.223 0.016 0.000 2.477 199 L HA 0.490 4.831 4.340 0.002 0.000 0.272 199 L C 0.443 177.312 176.870 -0.002 0.000 1.157 199 L CA -0.413 54.430 54.840 0.004 0.000 0.889 199 L CB 0.417 42.477 42.059 0.001 0.000 1.158 199 L HN 0.171 nan 8.230 nan 0.000 0.473 200 E N 4.688 124.882 120.200 -0.009 0.000 2.338 200 E HA 0.170 4.521 4.350 0.002 0.000 0.272 200 E C -0.673 175.908 176.600 -0.031 0.000 1.029 200 E CA 0.039 56.431 56.400 -0.014 0.000 0.872 200 E CB 0.781 30.472 29.700 -0.015 0.000 1.015 200 E HN 0.569 nan 8.360 nan 0.000 0.417 201 E N 2.161 122.349 120.200 -0.021 0.000 2.165 201 E HA 0.337 4.688 4.350 0.002 0.000 0.266 201 E C -0.708 175.882 176.600 -0.018 0.000 0.889 201 E CA -0.675 55.709 56.400 -0.027 0.000 0.756 201 E CB 1.292 30.991 29.700 -0.002 0.000 1.131 201 E HN 0.227 nan 8.360 nan 0.000 0.411 202 I N 2.168 122.720 120.570 -0.030 0.000 2.336 202 I HA 0.137 4.308 4.170 0.002 0.000 0.292 202 I C 0.371 176.479 176.117 -0.015 0.000 0.991 202 I CA -0.208 61.084 61.300 -0.013 0.000 1.227 202 I CB 1.745 39.737 38.000 -0.012 0.000 1.366 202 I HN 0.328 nan 8.210 nan 0.000 0.466 203 T N 5.879 120.408 114.554 -0.042 0.000 2.814 203 T HA 0.290 4.641 4.350 0.002 0.000 0.297 203 T C 0.016 174.573 174.700 -0.238 0.000 0.956 203 T CA -0.271 61.739 62.100 -0.151 0.000 1.123 203 T CB 0.400 69.111 68.868 -0.262 0.000 0.902 203 T HN 0.255 nan 8.240 nan 0.000 0.528 204 V N 6.177 126.035 119.914 -0.093 0.000 2.304 204 V HA 0.166 4.287 4.120 0.002 0.000 0.269 204 V C 1.205 177.344 176.094 0.075 0.000 1.036 204 V CA -0.617 61.725 62.300 0.071 0.000 0.840 204 V CB 0.396 32.411 31.823 0.320 0.000 1.036 204 V HN 0.936 nan 8.190 nan 0.000 0.466 205 H N 3.929 123.091 119.070 0.153 0.000 2.462 205 H HA 0.033 4.589 4.556 0.002 0.000 0.292 205 H C 0.697 176.031 175.328 0.010 0.000 1.049 205 H CA 1.428 57.532 56.048 0.092 0.000 1.334 205 H CB 0.431 30.209 29.762 0.026 0.000 1.404 205 H HN 0.856 nan 8.280 nan 0.000 0.544 206 N N -1.113 117.490 118.700 -0.162 0.000 3.227 206 N HA 0.012 4.753 4.740 0.002 0.000 0.241 206 N C 0.512 175.434 175.510 -0.980 0.000 1.480 206 N CA -0.704 51.929 53.050 -0.696 0.000 0.886 206 N CB 1.123 39.461 38.487 -0.248 0.000 1.406 206 N HN -0.127 nan 8.380 nan 0.000 0.514 207 K N -0.874 118.887 120.400 -1.064 0.000 2.152 207 K HA -0.137 4.184 4.320 0.002 0.000 0.206 207 K C -0.384 176.266 176.600 0.083 0.000 1.048 207 K CA 1.530 57.603 56.287 -0.357 0.000 0.933 207 K CB -0.358 32.104 32.500 -0.064 0.000 0.721 207 K HN 0.555 nan 8.250 nan 0.000 0.447 208 D N 1.187 121.602 120.400 0.024 0.000 2.346 208 D HA -0.039 4.602 4.640 0.002 0.000 0.248 208 D C 0.657 177.021 176.300 0.106 0.000 1.173 208 D CA 0.615 54.701 54.000 0.144 0.000 0.878 208 D CB 0.497 41.350 40.800 0.087 0.000 0.919 208 D HN 0.547 nan 8.370 nan 0.000 0.513 209 E N -0.286 119.951 120.200 0.062 0.000 2.568 209 E HA -0.052 4.299 4.350 0.002 0.000 0.220 209 E C 1.835 178.451 176.600 0.027 0.000 0.869 209 E CA -0.023 56.407 56.400 0.049 0.000 1.268 209 E CB 0.722 30.456 29.700 0.056 0.000 1.252 209 E HN 0.051 nan 8.360 nan 0.000 0.606 210 V N 0.369 120.296 119.914 0.021 0.000 2.427 210 V HA -0.182 3.939 4.120 0.002 0.000 0.248 210 V C 1.913 177.846 176.094 -0.268 0.000 1.051 210 V CA 1.634 63.910 62.300 -0.041 0.000 1.048 210 V CB -0.528 31.351 31.823 0.093 0.000 0.666 210 V HN 0.400 nan 8.190 nan 0.000 0.456 211 Y N 1.304 121.233 120.300 -0.619 0.000 2.200 211 Y HA -0.158 4.393 4.550 0.002 0.000 0.290 211 Y C 2.747 178.438 175.900 -0.349 0.000 1.137 211 Y CA 2.446 60.074 58.100 -0.786 0.000 1.163 211 Y CB -0.381 37.401 38.460 -1.131 0.000 0.988 211 Y HN 0.443 nan 8.280 nan 0.000 0.518 212 Q N -0.063 119.620 119.800 -0.194 0.000 2.291 212 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 212 Q C 1.880 177.787 176.000 -0.155 0.000 0.976 212 Q CA 1.747 57.458 55.803 -0.153 0.000 0.875 212 Q CB -0.161 28.558 28.738 -0.031 0.000 0.927 212 Q HN 0.602 nan 8.270 nan 0.000 0.450 213 I N -0.172 120.321 120.570 -0.129 0.000 2.406 213 I HA -0.204 3.967 4.170 0.002 0.000 0.249 213 I C 1.911 177.977 176.117 -0.084 0.000 1.122 213 I CA 0.761 62.022 61.300 -0.065 0.000 1.431 213 I CB -0.421 37.584 38.000 0.008 0.000 1.087 213 I HN 0.279 nan 8.210 nan 0.000 0.424 214 L N 0.554 121.676 121.223 -0.169 0.000 2.141 214 L HA -0.125 4.216 4.340 0.002 0.000 0.209 214 L C 2.439 179.171 176.870 -0.230 0.000 1.094 214 L CA 1.194 55.931 54.840 -0.172 0.000 0.763 214 L CB -0.637 41.264 42.059 -0.262 0.000 0.908 214 L HN 0.279 nan 8.230 nan 0.000 0.437 215 E N 0.497 120.490 120.200 -0.345 0.000 2.077 215 E HA -0.187 4.164 4.350 0.002 0.000 0.193 215 E C 2.167 178.675 176.600 -0.153 0.000 0.989 215 E CA 0.963 57.191 56.400 -0.287 0.000 0.800 215 E CB 0.093 29.605 29.700 -0.314 0.000 0.746 215 E HN 0.413 nan 8.360 nan 0.000 0.452 216 K N -0.039 120.287 120.400 -0.123 0.000 2.097 216 K HA -0.083 4.238 4.320 0.002 0.000 0.205 216 K C 2.219 178.785 176.600 -0.058 0.000 1.050 216 K CA 1.168 57.409 56.287 -0.076 0.000 0.938 216 K CB -0.353 32.112 32.500 -0.058 0.000 0.718 216 K HN 0.148 nan 8.250 nan 0.000 0.442 217 G N 1.521 110.294 108.800 -0.045 0.000 2.394 217 G HA2 -0.184 3.777 3.960 0.002 0.000 0.214 217 G HA3 -0.184 3.777 3.960 0.002 0.000 0.214 217 G C 1.758 176.643 174.900 -0.025 0.000 1.176 217 G CA 0.927 46.019 45.100 -0.013 0.000 0.786 217 G HN 0.331 nan 8.290 nan 0.000 0.533 218 A N 1.172 123.966 122.820 -0.043 0.000 1.958 218 A HA 0.099 4.420 4.320 0.002 0.000 0.221 218 A C 2.755 180.308 177.584 -0.053 0.000 1.178 218 A CA 2.617 54.626 52.037 -0.046 0.000 0.642 218 A CB -0.722 18.234 19.000 -0.073 0.000 0.816 218 A HN 0.804 nan 8.150 nan 0.000 0.453 219 A N -0.688 122.094 122.820 -0.063 0.000 1.874 219 A HA -0.033 4.288 4.320 0.002 0.000 0.214 219 A C 2.070 179.607 177.584 -0.079 0.000 1.189 219 A CA 1.916 53.914 52.037 -0.065 0.000 0.615 219 A CB -0.388 18.576 19.000 -0.061 0.000 0.830 219 A HN 0.465 nan 8.150 nan 0.000 0.443 220 K N -0.368 119.986 120.400 -0.077 0.000 2.147 220 K HA -0.124 4.197 4.320 0.002 0.000 0.205 220 K C 2.119 178.627 176.600 -0.153 0.000 1.049 220 K CA 1.455 57.683 56.287 -0.098 0.000 0.936 220 K CB -0.152 32.306 32.500 -0.069 0.000 0.722 220 K HN 0.326 nan 8.250 nan 0.000 0.446 221 R N -0.582 119.846 120.500 -0.119 0.000 2.115 221 R HA -0.041 4.300 4.340 0.002 0.000 0.230 221 R C 1.790 177.983 176.300 -0.178 0.000 1.111 221 R CA 1.948 57.964 56.100 -0.141 0.000 0.976 221 R CB -0.356 29.932 30.300 -0.020 0.000 0.870 221 R HN 0.198 nan 8.270 nan 0.000 0.445 222 T N -0.722 113.757 114.554 -0.125 0.000 2.821 222 T HA -0.147 4.204 4.350 0.002 0.000 0.267 222 T C 1.765 176.373 174.700 -0.153 0.000 1.046 222 T CA 1.774 63.808 62.100 -0.110 0.000 1.139 222 T CB -0.363 68.461 68.868 -0.074 0.000 0.871 222 T HN 0.576 nan 8.240 nan 0.000 0.454 223 T N 0.990 115.439 114.554 -0.175 0.000 2.777 223 T HA 0.081 4.432 4.350 0.002 0.000 0.266 223 T C 2.297 176.819 174.700 -0.297 0.000 1.040 223 T CA 1.055 63.041 62.100 -0.189 0.000 1.141 223 T CB -0.623 68.149 68.868 -0.160 0.000 0.868 223 T HN 0.299 nan 8.240 nan 0.000 0.444 224 A N 2.310 124.858 122.820 -0.453 0.000 1.892 224 A HA 0.148 4.469 4.320 0.002 0.000 0.218 224 A C 2.864 180.032 177.584 -0.694 0.000 1.188 224 A CA 2.409 53.954 52.037 -0.821 0.000 0.631 224 A CB -1.554 16.557 19.000 -1.482 0.000 0.822 224 A HN 0.862 nan 8.150 nan 0.000 0.447 225 A N -1.551 120.997 122.820 -0.453 0.000 2.019 225 A HA -0.046 4.275 4.320 0.002 0.000 0.219 225 A C 2.238 179.734 177.584 -0.147 0.000 1.164 225 A CA 2.196 54.125 52.037 -0.180 0.000 0.644 225 A CB -1.024 17.937 19.000 -0.065 0.000 0.805 225 A HN 0.457 nan 8.150 nan 0.000 0.449 226 T N -0.097 114.358 114.554 -0.165 0.000 2.896 226 T HA -0.009 4.342 4.350 0.002 0.000 0.263 226 T C 1.614 176.242 174.700 -0.121 0.000 1.050 226 T CA 1.238 63.269 62.100 -0.115 0.000 1.140 226 T CB -0.177 68.629 68.868 -0.103 0.000 0.877 226 T HN 0.237 nan 8.240 nan 0.000 0.457 227 L N -0.154 120.962 121.223 -0.178 0.000 2.095 227 L HA 0.319 4.660 4.340 0.002 0.000 0.204 227 L C 0.909 177.680 176.870 -0.166 0.000 1.080 227 L CA 1.304 56.044 54.840 -0.168 0.000 0.759 227 L CB -0.592 41.339 42.059 -0.214 0.000 0.914 227 L HN 0.262 nan 8.230 nan 0.000 0.439 228 M N 0.129 119.575 119.600 -0.257 0.000 2.268 228 M HA 0.261 4.742 4.480 0.002 0.000 0.344 228 M C -0.416 175.806 176.300 -0.130 0.000 1.106 228 M CA -0.545 54.592 55.300 -0.271 0.000 1.010 228 M CB 1.214 33.367 32.600 -0.744 0.000 1.649 228 M HN -0.044 nan 8.290 nan 0.000 0.443 229 N N 2.530 121.246 118.700 0.026 0.000 2.447 229 N HA 0.202 4.943 4.740 0.002 0.000 0.263 229 N C 0.358 175.949 175.510 0.135 0.000 1.226 229 N CA 0.467 53.567 53.050 0.083 0.000 0.906 229 N CB 0.506 39.063 38.487 0.117 0.000 1.060 229 N HN 0.920 nan 8.380 nan 0.000 0.468 230 A N 1.414 124.280 122.820 0.075 0.000 2.640 230 A HA -0.297 4.024 4.320 0.002 0.000 0.300 230 A C 1.171 178.803 177.584 0.080 0.000 1.499 230 A CA 0.987 53.065 52.037 0.068 0.000 0.759 230 A CB -2.458 16.578 19.000 0.060 0.000 1.048 230 A HN 0.809 nan 8.150 nan 0.000 0.450 231 Y N 1.560 121.809 120.300 -0.086 0.000 2.014 231 Y HA -0.337 4.214 4.550 0.002 0.000 0.272 231 Y C 2.689 178.565 175.900 -0.041 0.000 1.164 231 Y CA 3.612 61.601 58.100 -0.184 0.000 1.114 231 Y CB -0.492 37.749 38.460 -0.365 0.000 0.961 231 Y HN 0.971 nan 8.280 nan 0.000 0.489 232 S N -1.143 114.529 115.700 -0.046 0.000 2.400 232 S HA -0.237 4.234 4.470 0.002 0.000 0.232 232 S C 2.067 176.594 174.600 -0.122 0.000 1.025 232 S CA 1.487 59.644 58.200 -0.073 0.000 0.993 232 S CB -1.066 62.144 63.200 0.017 0.000 0.808 232 S HN 0.594 nan 8.310 nan 0.000 0.478 233 S N 0.473 116.116 115.700 -0.095 0.000 2.503 233 S HA 0.267 4.738 4.470 0.002 0.000 0.217 233 S C 1.778 176.292 174.600 -0.143 0.000 0.999 233 S CA -0.254 57.883 58.200 -0.104 0.000 0.914 233 S CB -0.116 63.043 63.200 -0.069 0.000 0.782 233 S HN 0.458 nan 8.310 nan 0.000 0.520 234 R N 1.658 122.085 120.500 -0.122 0.000 2.265 234 R HA 0.295 4.636 4.340 0.002 0.000 0.194 234 R C 0.481 176.637 176.300 -0.240 0.000 0.931 234 R CA 0.602 56.626 56.100 -0.127 0.000 1.032 234 R CB 0.463 30.790 30.300 0.044 0.000 0.980 234 R HN 0.578 nan 8.270 nan 0.000 0.497 235 S N -0.490 115.036 115.700 -0.290 0.000 2.687 235 S HA 0.353 4.824 4.470 0.002 0.000 0.283 235 S C -0.542 173.851 174.600 -0.345 0.000 1.170 235 S CA -0.833 57.189 58.200 -0.296 0.000 1.008 235 S CB 1.254 64.109 63.200 -0.575 0.000 1.026 235 S HN 0.123 nan 8.310 nan 0.000 0.541 236 H N 0.366 119.438 119.070 0.003 0.000 2.539 236 H HA 0.549 5.106 4.556 0.002 0.000 0.332 236 H C -0.775 174.602 175.328 0.082 0.000 1.031 236 H CA -0.384 55.695 56.048 0.051 0.000 1.206 236 H CB 1.716 31.527 29.762 0.082 0.000 1.446 236 H HN 0.620 nan 8.280 nan 0.000 0.496 237 S N 2.496 118.313 115.700 0.195 0.000 2.475 237 S HA 0.431 4.902 4.470 0.002 0.000 0.298 237 S C -0.410 174.284 174.600 0.156 0.000 1.119 237 S CA -0.650 57.653 58.200 0.171 0.000 1.085 237 S CB 0.641 63.930 63.200 0.149 0.000 1.028 237 S HN 0.366 nan 8.310 nan 0.000 0.489 238 V N 5.956 125.950 119.914 0.133 0.000 2.327 238 V HA 0.391 4.512 4.120 0.002 0.000 0.272 238 V C -0.774 175.381 176.094 0.102 0.000 1.019 238 V CA -0.666 61.691 62.300 0.094 0.000 0.814 238 V CB 0.334 32.188 31.823 0.052 0.000 1.040 238 V HN 0.859 nan 8.190 nan 0.000 0.440 239 F N 3.651 123.605 119.950 0.007 0.000 2.421 239 F HA 0.575 5.103 4.527 0.002 0.000 0.358 239 F C 0.681 176.474 175.800 -0.012 0.000 1.115 239 F CA 0.240 58.243 58.000 0.005 0.000 1.160 239 F CB 1.011 40.014 39.000 0.004 0.000 1.123 239 F HN 0.415 nan 8.300 nan 0.000 0.508 240 S N 4.954 120.667 115.700 0.022 0.000 2.482 240 S HA 0.627 5.098 4.470 0.002 0.000 0.303 240 S C -1.044 173.603 174.600 0.079 0.000 1.091 240 S CA -0.783 57.456 58.200 0.065 0.000 1.057 240 S CB 1.919 65.109 63.200 -0.017 0.000 1.031 240 S HN 0.529 nan 8.310 nan 0.000 0.485 241 V N 3.463 123.448 119.914 0.119 0.000 2.444 241 V HA 0.584 4.705 4.120 0.002 0.000 0.294 241 V C -0.777 175.315 176.094 -0.003 0.000 1.022 241 V CA -0.072 62.284 62.300 0.094 0.000 0.850 241 V CB 1.648 33.565 31.823 0.156 0.000 0.992 241 V HN 0.924 nan 8.190 nan 0.000 0.426 242 T N 8.570 123.094 114.554 -0.050 0.000 2.772 242 T HA 0.579 4.930 4.350 0.002 0.000 0.288 242 T C -0.269 174.287 174.700 -0.240 0.000 0.994 242 T CA -0.014 61.991 62.100 -0.158 0.000 0.951 242 T CB 0.548 69.314 68.868 -0.169 0.000 0.933 242 T HN 0.541 nan 8.240 nan 0.000 0.447 243 I N 3.874 124.296 120.570 -0.247 0.000 2.330 243 I HA 0.334 4.505 4.170 0.002 0.000 0.289 243 I C -0.097 175.877 176.117 -0.239 0.000 1.001 243 I CA -0.850 60.337 61.300 -0.187 0.000 1.193 243 I CB 0.683 38.602 38.000 -0.135 0.000 1.345 243 I HN 0.603 nan 8.210 nan 0.000 0.461 244 H N 6.599 125.700 119.070 0.052 0.000 2.517 244 H HA 0.598 5.155 4.556 0.002 0.000 0.317 244 H C -0.498 174.878 175.328 0.079 0.000 1.080 244 H CA -0.289 55.787 56.048 0.047 0.000 1.301 244 H CB 1.156 30.941 29.762 0.039 0.000 1.425 244 H HN 0.477 nan 8.280 nan 0.000 0.471 245 M N 2.479 122.170 119.600 0.153 0.000 2.602 245 M HA 0.402 4.883 4.480 0.002 0.000 0.312 245 M C -0.707 175.654 176.300 0.102 0.000 1.181 245 M CA -0.712 54.666 55.300 0.129 0.000 0.910 245 M CB 2.490 35.135 32.600 0.076 0.000 1.723 245 M HN 0.442 nan 8.290 nan 0.000 0.459 246 K N 1.791 122.249 120.400 0.098 0.000 2.513 246 K HA 0.516 4.837 4.320 0.002 0.000 0.251 246 K C -1.753 174.886 176.600 0.065 0.000 0.939 246 K CA -0.474 55.854 56.287 0.069 0.000 0.793 246 K CB 2.033 34.569 32.500 0.060 0.000 1.241 246 K HN 0.784 nan 8.250 nan 0.000 0.431 247 E N 1.728 121.957 120.200 0.048 0.000 2.343 247 E HA 0.432 4.783 4.350 0.002 0.000 0.270 247 E C -1.274 175.346 176.600 0.032 0.000 0.895 247 E CA -1.302 55.123 56.400 0.043 0.000 0.767 247 E CB 2.264 31.987 29.700 0.038 0.000 1.248 247 E HN 0.408 nan 8.360 nan 0.000 0.440 248 T N 1.137 115.709 114.554 0.030 0.000 2.864 248 T HA 0.271 4.622 4.350 0.002 0.000 0.299 248 T C 0.080 174.792 174.700 0.021 0.000 1.011 248 T CA -0.865 61.249 62.100 0.023 0.000 0.975 248 T CB 1.098 69.979 68.868 0.022 0.000 0.962 248 T HN 0.653 nan 8.240 nan 0.000 0.448 249 T N 0.848 115.412 114.554 0.017 0.000 2.724 249 T HA 0.181 4.532 4.350 0.002 0.000 0.324 249 T C 1.507 176.215 174.700 0.014 0.000 1.071 249 T CA -0.543 61.566 62.100 0.015 0.000 1.061 249 T CB 0.284 69.159 68.868 0.013 0.000 0.990 249 T HN 0.545 nan 8.240 nan 0.000 0.543 250 I N 0.004 120.582 120.570 0.013 0.000 2.567 250 I HA -0.091 4.080 4.170 0.002 0.000 0.257 250 I C 1.148 177.271 176.117 0.010 0.000 1.184 250 I CA 1.353 62.660 61.300 0.012 0.000 1.451 250 I CB -0.146 37.861 38.000 0.011 0.000 1.089 250 I HN 0.608 nan 8.210 nan 0.000 0.441 251 D N 0.699 121.105 120.400 0.010 0.000 2.349 251 D HA 0.117 4.758 4.640 0.002 0.000 0.224 251 D C 1.600 177.905 176.300 0.009 0.000 1.029 251 D CA 0.997 55.002 54.000 0.008 0.000 0.879 251 D CB 0.368 41.173 40.800 0.008 0.000 0.906 251 D HN 0.513 nan 8.370 nan 0.000 0.528 252 G N 1.471 110.277 108.800 0.010 0.000 2.199 252 G HA2 -0.324 3.637 3.960 0.002 0.000 0.254 252 G HA3 -0.324 3.637 3.960 0.002 0.000 0.254 252 G C 0.341 175.247 174.900 0.011 0.000 0.982 252 G CA 0.313 45.419 45.100 0.010 0.000 0.632 252 G HN 0.460 nan 8.290 nan 0.000 0.529 253 E N 1.333 121.540 120.200 0.010 0.000 2.414 253 E HA 0.356 4.707 4.350 0.002 0.000 0.263 253 E C 0.119 176.727 176.600 0.013 0.000 1.000 253 E CA 0.009 56.415 56.400 0.010 0.000 0.914 253 E CB 0.247 29.952 29.700 0.009 0.000 0.948 253 E HN 0.474 nan 8.360 nan 0.000 0.444 254 E N 4.532 124.740 120.200 0.012 0.000 2.174 254 E HA 0.256 4.607 4.350 0.002 0.000 0.282 254 E C -0.551 176.059 176.600 0.016 0.000 0.992 254 E CA -0.525 55.885 56.400 0.016 0.000 0.803 254 E CB 1.213 30.923 29.700 0.015 0.000 1.090 254 E HN 0.484 nan 8.360 nan 0.000 0.396 255 L N 3.320 124.555 121.223 0.020 0.000 2.313 255 L HA 0.429 4.770 4.340 0.002 0.000 0.283 255 L C -0.001 176.884 176.870 0.025 0.000 1.013 255 L CA -1.161 53.691 54.840 0.019 0.000 0.816 255 L CB 1.468 43.538 42.059 0.019 0.000 1.236 255 L HN 0.333 nan 8.230 nan 0.000 0.419 256 V N 0.915 120.842 119.914 0.022 0.000 2.547 256 V HA 0.636 4.757 4.120 0.002 0.000 0.299 256 V C -0.437 175.671 176.094 0.024 0.000 1.040 256 V CA -0.638 61.681 62.300 0.032 0.000 0.913 256 V CB 1.886 33.730 31.823 0.035 0.000 0.992 256 V HN 0.768 nan 8.190 nan 0.000 0.449 257 K N 4.312 124.732 120.400 0.034 0.000 2.435 257 K HA 0.748 5.069 4.320 0.002 0.000 0.251 257 K C -1.497 175.116 176.600 0.021 0.000 0.954 257 K CA -0.804 55.491 56.287 0.013 0.000 0.820 257 K CB 2.758 35.264 32.500 0.011 0.000 1.292 257 K HN 0.744 nan 8.250 nan 0.000 0.436 258 I N 1.397 121.959 120.570 -0.013 0.000 2.529 258 I HA 0.286 4.457 4.170 0.002 0.000 0.284 258 I C -0.285 175.783 176.117 -0.082 0.000 1.088 258 I CA -0.707 60.565 61.300 -0.047 0.000 1.062 258 I CB 2.091 40.096 38.000 0.007 0.000 1.218 258 I HN 0.676 nan 8.210 nan 0.000 0.442 259 G N 4.785 113.521 108.800 -0.108 0.000 2.420 259 G HA2 0.634 4.595 3.960 0.002 0.000 0.331 259 G HA3 0.634 4.595 3.960 0.002 0.000 0.331 259 G C -1.268 173.573 174.900 -0.098 0.000 1.168 259 G CA -0.503 44.554 45.100 -0.072 0.000 0.936 259 G HN 0.479 nan 8.290 nan 0.000 0.479 260 K N 1.312 121.678 120.400 -0.057 0.000 2.541 260 K HA 0.450 4.771 4.320 0.002 0.000 0.250 260 K C -1.777 174.808 176.600 -0.025 0.000 0.950 260 K CA -0.775 55.481 56.287 -0.052 0.000 0.805 260 K CB 2.115 34.584 32.500 -0.050 0.000 1.166 260 K HN 0.336 nan 8.250 nan 0.000 0.430 261 L N 3.800 125.013 121.223 -0.016 0.000 2.322 261 L HA 0.470 4.811 4.340 0.002 0.000 0.281 261 L C -1.399 175.473 176.870 0.003 0.000 1.014 261 L CA -0.136 54.700 54.840 -0.007 0.000 0.815 261 L CB 1.342 43.403 42.059 0.002 0.000 1.247 261 L HN 0.578 nan 8.230 nan 0.000 0.421 262 N N 5.426 124.106 118.700 -0.034 0.000 2.417 262 N HA 0.608 5.349 4.740 0.002 0.000 0.274 262 N C -1.449 174.013 175.510 -0.081 0.000 0.987 262 N CA -0.464 52.557 53.050 -0.048 0.000 0.912 262 N CB 1.509 39.933 38.487 -0.105 0.000 1.177 262 N HN 0.474 nan 8.380 nan 0.000 0.490 263 L N 2.364 123.582 121.223 -0.008 0.000 2.298 263 L HA 0.578 4.919 4.340 0.002 0.000 0.284 263 L C -0.838 176.025 176.870 -0.011 0.000 1.013 263 L CA -1.048 53.777 54.840 -0.025 0.000 0.824 263 L CB 1.152 43.218 42.059 0.013 0.000 1.221 263 L HN 0.210 nan 8.230 nan 0.000 0.418 264 V N 1.572 121.440 119.914 -0.077 0.000 2.378 264 V HA 0.265 4.386 4.120 0.002 0.000 0.288 264 V C -0.506 175.657 176.094 0.115 0.000 1.016 264 V CA -0.486 61.816 62.300 0.003 0.000 0.840 264 V CB 1.913 33.660 31.823 -0.128 0.000 0.994 264 V HN 0.621 nan 8.190 nan 0.000 0.431 265 D N 5.346 125.824 120.400 0.129 0.000 2.467 265 D HA 0.376 5.017 4.640 0.002 0.000 0.220 265 D C -0.157 176.228 176.300 0.140 0.000 1.103 265 D CA -0.207 53.861 54.000 0.113 0.000 0.886 265 D CB 0.846 41.690 40.800 0.073 0.000 1.025 265 D HN 0.392 nan 8.370 nan 0.000 0.514 266 L N 1.992 123.325 121.223 0.184 0.000 2.452 266 L HA 0.382 4.723 4.340 0.002 0.000 0.267 266 L C 1.240 178.076 176.870 -0.056 0.000 1.188 266 L CA -0.816 54.154 54.840 0.217 0.000 0.821 266 L CB 0.675 42.914 42.059 0.300 0.000 1.102 266 L HN 0.383 nan 8.230 nan 0.000 0.470 267 A N 1.666 124.292 122.820 -0.324 0.000 2.520 267 A HA 0.337 4.658 4.320 0.002 0.000 0.235 267 A C 0.750 178.169 177.584 -0.276 0.000 1.065 267 A CA 0.155 51.926 52.037 -0.443 0.000 0.764 267 A CB -0.180 18.385 19.000 -0.725 0.000 1.002 267 A HN 0.840 nan 8.150 nan 0.000 0.502 268 G N 0.656 109.312 108.800 -0.238 0.000 2.305 268 G HA2 0.308 4.269 3.960 0.002 0.000 0.243 268 G HA3 0.308 4.269 3.960 0.002 0.000 0.243 268 G C 1.113 175.846 174.900 -0.277 0.000 1.288 268 G CA 0.390 45.345 45.100 -0.241 0.000 0.901 268 G HN 1.574 nan 8.290 nan 0.000 0.516 269 S N 1.159 116.611 115.700 -0.414 0.000 2.507 269 S HA -0.087 4.384 4.470 0.002 0.000 0.235 269 S C 1.055 175.518 174.600 -0.228 0.000 0.988 269 S CA 0.826 58.759 58.200 -0.444 0.000 0.944 269 S CB -0.229 62.486 63.200 -0.809 0.000 0.762 269 S HN 0.787 nan 8.310 nan 0.000 0.526 270 E N 2.971 123.064 120.200 -0.178 0.000 2.392 270 E HA 0.322 4.673 4.350 0.002 0.000 0.264 270 E C -0.080 176.472 176.600 -0.079 0.000 1.024 270 E CA -0.361 55.975 56.400 -0.107 0.000 0.903 270 E CB 0.169 29.816 29.700 -0.088 0.000 0.963 270 E HN 0.655 nan 8.360 nan 0.000 0.432 288 I N -1.397 119.154 120.570 -0.031 0.000 2.562 288 I HA 0.554 4.725 4.170 0.002 0.000 0.301 288 I C -0.618 175.478 176.117 -0.035 0.000 1.003 288 I CA -0.637 60.647 61.300 -0.026 0.000 1.127 288 I CB 1.898 39.891 38.000 -0.011 0.000 1.304 288 I HN 0.153 nan 8.210 nan 0.000 0.446 289 N N 3.494 122.182 118.700 -0.021 0.000 2.678 289 N HA 0.118 4.859 4.740 0.002 0.000 0.231 289 N C 0.735 176.266 175.510 0.036 0.000 1.038 289 N CA -0.414 52.636 53.050 0.001 0.000 0.932 289 N CB 0.811 39.309 38.487 0.017 0.000 1.176 289 N HN 0.731 nan 8.380 nan 0.000 0.511 290 Q N 1.162 120.975 119.800 0.021 0.000 2.152 290 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 290 Q C 1.207 177.223 176.000 0.027 0.000 0.985 290 Q CA 1.818 57.633 55.803 0.021 0.000 0.863 290 Q CB -0.018 28.725 28.738 0.008 0.000 0.904 290 Q HN 0.538 nan 8.270 nan 0.000 0.422 291 S N -0.626 115.097 115.700 0.039 0.000 2.395 291 S HA -0.039 4.432 4.470 0.002 0.000 0.225 291 S C 1.546 176.145 174.600 -0.001 0.000 1.027 291 S CA 0.740 58.921 58.200 -0.031 0.000 0.965 291 S CB -0.240 62.848 63.200 -0.187 0.000 0.812 291 S HN 0.346 nan 8.310 nan 0.000 0.482 292 L N 1.434 122.734 121.223 0.128 0.000 2.056 292 L HA 0.026 4.367 4.340 0.002 0.000 0.207 292 L C 1.925 178.858 176.870 0.106 0.000 1.078 292 L CA 1.316 56.253 54.840 0.162 0.000 0.749 292 L CB -0.654 41.504 42.059 0.166 0.000 0.901 292 L HN 0.200 nan 8.230 nan 0.000 0.433 293 L N -0.840 120.428 121.223 0.075 0.000 2.012 293 L HA -0.215 4.126 4.340 0.002 0.000 0.210 293 L C 2.482 179.383 176.870 0.051 0.000 1.073 293 L CA 2.232 57.109 54.840 0.061 0.000 0.748 293 L CB -1.543 40.539 42.059 0.038 0.000 0.891 293 L HN 0.302 nan 8.230 nan 0.000 0.431 294 T N -0.546 114.027 114.554 0.031 0.000 2.821 294 T HA -0.167 4.184 4.350 0.002 0.000 0.267 294 T C 1.875 176.575 174.700 0.000 0.000 1.046 294 T CA 1.121 63.224 62.100 0.007 0.000 1.139 294 T CB -0.312 68.556 68.868 0.001 0.000 0.871 294 T HN 0.168 nan 8.240 nan 0.000 0.454 295 L N 1.634 122.872 121.223 0.025 0.000 1.990 295 L HA 0.001 4.342 4.340 0.002 0.000 0.213 295 L C 2.549 179.441 176.870 0.037 0.000 1.072 295 L CA 2.141 56.997 54.840 0.027 0.000 0.755 295 L CB -1.076 41.016 42.059 0.055 0.000 0.889 295 L HN 0.302 nan 8.230 nan 0.000 0.432 296 G N -1.589 107.292 108.800 0.134 0.000 2.484 296 G HA2 -0.199 3.762 3.960 0.002 0.000 0.218 296 G HA3 -0.199 3.762 3.960 0.002 0.000 0.218 296 G C 1.735 176.627 174.900 -0.013 0.000 1.130 296 G CA 0.590 45.771 45.100 0.136 0.000 0.784 296 G HN 0.368 nan 8.290 nan 0.000 0.543 297 R N -0.525 119.965 120.500 -0.016 0.000 2.093 297 R HA 0.102 4.443 4.340 0.002 0.000 0.224 297 R C 2.581 178.808 176.300 -0.122 0.000 1.101 297 R CA 0.539 56.606 56.100 -0.055 0.000 0.979 297 R CB -0.209 30.069 30.300 -0.037 0.000 0.877 297 R HN 0.257 nan 8.270 nan 0.000 0.441 298 V N 0.922 120.747 119.914 -0.148 0.000 2.427 298 V HA -0.199 3.922 4.120 0.002 0.000 0.248 298 V C 2.060 178.032 176.094 -0.203 0.000 1.051 298 V CA 1.572 63.731 62.300 -0.234 0.000 1.048 298 V CB -0.279 31.414 31.823 -0.218 0.000 0.666 298 V HN 0.281 nan 8.190 nan 0.000 0.456 299 I N -0.348 120.111 120.570 -0.185 0.000 2.286 299 I HA -0.193 3.978 4.170 0.002 0.000 0.245 299 I C 2.543 178.542 176.117 -0.197 0.000 1.104 299 I CA 1.571 62.738 61.300 -0.222 0.000 1.397 299 I CB -0.573 37.216 38.000 -0.351 0.000 1.072 299 I HN 0.289 nan 8.210 nan 0.000 0.417 300 T N 0.947 115.395 114.554 -0.175 0.000 2.652 300 T HA -0.223 4.128 4.350 0.002 0.000 0.267 300 T C 2.079 176.711 174.700 -0.113 0.000 1.039 300 T CA 1.725 63.746 62.100 -0.131 0.000 1.153 300 T CB -0.400 68.411 68.868 -0.095 0.000 0.863 300 T HN 0.477 nan 8.240 nan 0.000 0.428 301 A N 1.042 123.788 122.820 -0.124 0.000 1.908 301 A HA -0.060 4.261 4.320 0.002 0.000 0.218 301 A C 2.217 179.731 177.584 -0.116 0.000 1.181 301 A CA 1.285 53.249 52.037 -0.121 0.000 0.627 301 A CB -0.771 18.122 19.000 -0.179 0.000 0.818 301 A HN 0.335 nan 8.150 nan 0.000 0.445 302 L N -0.654 120.489 121.223 -0.133 0.000 2.027 302 L HA -0.083 4.258 4.340 0.002 0.000 0.206 302 L C 2.597 179.418 176.870 -0.082 0.000 1.074 302 L CA 1.455 56.234 54.840 -0.101 0.000 0.745 302 L CB -0.867 41.133 42.059 -0.098 0.000 0.898 302 L HN 0.209 nan 8.230 nan 0.000 0.433 303 V N -0.997 118.858 119.914 -0.098 0.000 2.548 303 V HA -0.188 3.933 4.120 0.002 0.000 0.249 303 V C 1.977 178.031 176.094 -0.066 0.000 1.055 303 V CA 1.134 63.381 62.300 -0.087 0.000 1.065 303 V CB -0.363 31.393 31.823 -0.112 0.000 0.681 303 V HN 0.438 nan 8.190 nan 0.000 0.462 304 E N -0.289 119.873 120.200 -0.064 0.000 2.476 304 E HA 0.074 4.425 4.350 0.002 0.000 0.191 304 E C 0.164 176.741 176.600 -0.037 0.000 1.064 304 E CA -0.260 56.112 56.400 -0.046 0.000 0.866 304 E CB 0.191 29.865 29.700 -0.043 0.000 0.952 304 E HN 0.259 nan 8.360 nan 0.000 0.492 305 R N 0.275 120.750 120.500 -0.040 0.000 3.516 305 R HA -0.131 4.210 4.340 0.002 0.000 0.271 305 R C -0.571 175.716 176.300 -0.022 0.000 1.098 305 R CA 0.763 56.846 56.100 -0.029 0.000 0.732 305 R CB -3.256 27.031 30.300 -0.022 0.000 1.152 305 R HN 0.106 nan 8.270 nan 0.000 0.455 306 T N 0.843 115.379 114.554 -0.029 0.000 2.899 306 T HA 0.260 4.611 4.350 0.002 0.000 0.295 306 T C -0.898 173.798 174.700 -0.007 0.000 1.033 306 T CA -1.059 61.033 62.100 -0.013 0.000 1.084 306 T CB 1.197 70.056 68.868 -0.015 0.000 0.979 306 T HN 0.014 nan 8.240 nan 0.000 0.532 307 P HA 0.013 nan 4.420 nan 0.000 0.219 307 P C 0.086 177.421 177.300 0.057 0.000 1.154 307 P CA 0.756 63.877 63.100 0.035 0.000 0.826 307 P CB 0.052 31.778 31.700 0.044 0.000 0.795 308 H N 0.065 119.116 119.070 -0.032 0.000 2.562 308 H HA 0.411 4.968 4.556 0.002 0.000 0.314 308 H C -1.058 174.210 175.328 -0.099 0.000 1.079 308 H CA -0.566 55.456 56.048 -0.044 0.000 1.349 308 H CB 0.435 30.177 29.762 -0.034 0.000 1.432 308 H HN -0.322 nan 8.280 nan 0.000 0.479 309 V N 8.615 128.119 119.914 -0.684 0.000 2.349 309 V HA 0.243 4.364 4.120 0.002 0.000 0.284 309 V C -1.997 173.513 176.094 -0.974 0.000 1.014 309 V CA -1.628 60.215 62.300 -0.762 0.000 0.826 309 V CB 1.566 32.947 31.823 -0.737 0.000 1.009 309 V HN 0.871 nan 8.190 nan 0.000 0.431 310 P HA 0.052 nan 4.420 nan 0.000 0.246 310 P C 0.414 177.575 177.300 -0.231 0.000 1.675 310 P CA 0.115 62.964 63.100 -0.418 0.000 0.908 310 P CB -0.268 31.335 31.700 -0.163 0.000 1.890 311 Y N 1.328 121.560 120.300 -0.114 0.000 2.128 311 Y HA -0.206 4.345 4.550 0.002 0.000 0.284 311 Y C 2.455 178.339 175.900 -0.027 0.000 1.154 311 Y CA 1.427 59.494 58.100 -0.055 0.000 1.149 311 Y CB -0.959 37.476 38.460 -0.043 0.000 0.976 311 Y HN 0.114 nan 8.280 nan 0.000 0.505 312 R N 0.696 121.301 120.500 0.174 0.000 2.249 312 R HA -0.162 4.179 4.340 0.002 0.000 0.230 312 R C 1.329 177.669 176.300 0.066 0.000 1.121 312 R CA 1.337 57.500 56.100 0.104 0.000 0.997 312 R CB -0.688 29.672 30.300 0.100 0.000 0.867 312 R HN 0.532 nan 8.270 nan 0.000 0.465 313 E N 1.341 121.574 120.200 0.054 0.000 2.515 313 E HA -0.056 4.295 4.350 0.002 0.000 0.201 313 E C 0.243 176.856 176.600 0.023 0.000 1.071 313 E CA 0.612 57.033 56.400 0.036 0.000 0.880 313 E CB 0.156 29.875 29.700 0.032 0.000 0.828 313 E HN 0.322 nan 8.360 nan 0.000 0.540 314 S N -1.451 114.264 115.700 0.024 0.000 2.567 314 S HA 0.236 4.707 4.470 0.002 0.000 0.270 314 S C 0.304 174.908 174.600 0.008 0.000 1.152 314 S CA -1.041 57.164 58.200 0.009 0.000 0.835 314 S CB 1.563 64.762 63.200 -0.001 0.000 1.115 314 S HN -0.203 nan 8.310 nan 0.000 0.459 315 K N 0.630 121.025 120.400 -0.008 0.000 2.031 315 K HA 0.025 4.346 4.320 0.002 0.000 0.205 315 K C 1.930 178.525 176.600 -0.010 0.000 1.049 315 K CA 1.188 57.467 56.287 -0.014 0.000 0.939 315 K CB -0.994 31.494 32.500 -0.019 0.000 0.717 315 K HN 0.552 nan 8.250 nan 0.000 0.438 316 L N 2.088 123.289 121.223 -0.036 0.000 1.990 316 L HA -0.218 4.123 4.340 0.002 0.000 0.213 316 L C 2.325 179.210 176.870 0.025 0.000 1.072 316 L CA 2.465 57.278 54.840 -0.046 0.000 0.755 316 L CB -1.029 40.911 42.059 -0.198 0.000 0.889 316 L HN 0.399 nan 8.230 nan 0.000 0.432 317 T N -3.672 110.907 114.554 0.043 0.000 2.995 317 T HA -0.143 4.208 4.350 0.002 0.000 0.269 317 T C 2.028 176.809 174.700 0.134 0.000 1.091 317 T CA 1.125 63.299 62.100 0.122 0.000 1.128 317 T CB -0.355 68.592 68.868 0.131 0.000 0.891 317 T HN 0.285 nan 8.240 nan 0.000 0.492 318 R N 0.285 120.828 120.500 0.072 0.000 2.100 318 R HA 0.348 4.689 4.340 0.002 0.000 0.220 318 R C 2.373 178.670 176.300 -0.005 0.000 1.091 318 R CA 0.706 56.823 56.100 0.029 0.000 0.986 318 R CB -0.338 29.975 30.300 0.021 0.000 0.888 318 R HN 0.404 nan 8.270 nan 0.000 0.444 319 I N 0.333 120.909 120.570 0.009 0.000 2.202 319 I HA -0.243 3.928 4.170 0.002 0.000 0.242 319 I C 1.309 177.430 176.117 0.007 0.000 1.091 319 I CA 1.307 62.610 61.300 0.004 0.000 1.368 319 I CB 0.022 38.028 38.000 0.010 0.000 1.058 319 I HN 0.131 nan 8.210 nan 0.000 0.410 320 L N 0.781 122.030 121.223 0.043 0.000 2.653 320 L HA 0.060 4.401 4.340 0.002 0.000 0.231 320 L C 2.214 179.123 176.870 0.064 0.000 1.153 320 L CA -0.065 54.819 54.840 0.074 0.000 0.933 320 L CB -0.413 41.754 42.059 0.180 0.000 1.175 320 L HN 0.331 nan 8.230 nan 0.000 0.473 321 Q N 0.079 119.859 119.800 -0.033 0.000 2.197 321 Q HA -0.301 4.040 4.340 0.002 0.000 0.207 321 Q C 1.399 177.271 176.000 -0.214 0.000 0.984 321 Q CA 2.323 57.992 55.803 -0.224 0.000 0.869 321 Q CB -0.363 27.974 28.738 -0.668 0.000 0.906 321 Q HN 0.360 nan 8.270 nan 0.000 0.426 322 D N 0.313 120.639 120.400 -0.124 0.000 2.312 322 D HA -0.042 4.599 4.640 0.002 0.000 0.211 322 D C 0.963 177.267 176.300 0.005 0.000 0.964 322 D CA 1.054 55.010 54.000 -0.073 0.000 0.877 322 D CB -0.010 40.757 40.800 -0.055 0.000 0.924 322 D HN 0.303 nan 8.370 nan 0.000 0.515 323 S N -0.838 114.895 115.700 0.055 0.000 2.603 323 S HA 0.154 4.625 4.470 0.002 0.000 0.220 323 S C 0.408 175.111 174.600 0.172 0.000 0.967 323 S CA 0.034 58.310 58.200 0.127 0.000 0.920 323 S CB 0.191 63.497 63.200 0.177 0.000 0.773 323 S HN 0.220 nan 8.310 nan 0.000 0.529 324 L N 1.124 122.438 121.223 0.151 0.000 2.417 324 L HA 0.527 4.868 4.340 0.002 0.000 0.259 324 L C 0.818 177.785 176.870 0.162 0.000 1.023 324 L CA -0.569 54.370 54.840 0.166 0.000 0.901 324 L CB 0.888 43.075 42.059 0.213 0.000 1.227 324 L HN 0.171 nan 8.230 nan 0.000 0.454 325 G N 1.441 110.298 108.800 0.095 0.000 2.221 325 G HA2 -0.173 3.788 3.960 0.002 0.000 0.265 325 G HA3 -0.173 3.788 3.960 0.002 0.000 0.265 325 G C 0.333 175.277 174.900 0.075 0.000 1.041 325 G CA 0.201 45.348 45.100 0.079 0.000 0.807 325 G HN 0.859 nan 8.290 nan 0.000 0.502 326 G N -1.311 107.521 108.800 0.054 0.000 3.107 326 G HA2 0.645 4.606 3.960 0.002 0.000 0.232 326 G HA3 0.645 4.606 3.960 0.002 0.000 0.232 326 G C 0.649 175.564 174.900 0.024 0.000 1.339 326 G CA -0.605 44.506 45.100 0.018 0.000 1.033 326 G HN 0.365 nan 8.290 nan 0.000 0.567 327 R N -0.321 120.187 120.500 0.014 0.000 2.449 327 R HA 0.203 4.544 4.340 0.002 0.000 0.262 327 R C -0.155 176.172 176.300 0.045 0.000 1.006 327 R CA 0.022 56.138 56.100 0.026 0.000 1.104 327 R CB 0.031 30.335 30.300 0.007 0.000 1.206 327 R HN 0.211 nan 8.270 nan 0.000 0.538 328 T N 1.451 116.033 114.554 0.047 0.000 2.859 328 T HA 0.251 4.602 4.350 0.002 0.000 0.281 328 T C -0.288 174.452 174.700 0.066 0.000 1.005 328 T CA -0.650 61.484 62.100 0.057 0.000 1.025 328 T CB 1.971 70.862 68.868 0.038 0.000 0.977 328 T HN 0.148 nan 8.240 nan 0.000 0.458 329 R N 2.081 122.623 120.500 0.069 0.000 2.347 329 R HA 0.430 4.771 4.340 0.002 0.000 0.304 329 R C -0.686 175.642 176.300 0.046 0.000 1.072 329 R CA 0.195 56.323 56.100 0.046 0.000 0.980 329 R CB 0.160 30.471 30.300 0.017 0.000 0.986 329 R HN 0.575 nan 8.270 nan 0.000 0.448 330 T N 2.536 117.127 114.554 0.063 0.000 2.900 330 T HA 0.454 4.805 4.350 0.002 0.000 0.295 330 T C -1.261 173.500 174.700 0.102 0.000 1.044 330 T CA -0.704 61.457 62.100 0.101 0.000 0.995 330 T CB 1.771 70.744 68.868 0.175 0.000 1.072 330 T HN 0.538 nan 8.240 nan 0.000 0.473 331 S N 1.453 117.229 115.700 0.126 0.000 2.548 331 S HA 0.816 5.287 4.470 0.002 0.000 0.286 331 S C -1.425 173.300 174.600 0.209 0.000 1.098 331 S CA -0.717 57.559 58.200 0.125 0.000 0.930 331 S CB 0.630 63.874 63.200 0.074 0.000 1.070 331 S HN 0.591 nan 8.310 nan 0.000 0.480 332 I N 3.914 124.594 120.570 0.183 0.000 2.466 332 I HA 0.457 4.628 4.170 0.002 0.000 0.289 332 I C -0.955 175.251 176.117 0.149 0.000 1.026 332 I CA -0.565 60.863 61.300 0.213 0.000 1.078 332 I CB 1.857 39.943 38.000 0.143 0.000 1.249 332 I HN 0.539 nan 8.210 nan 0.000 0.429 333 I N 5.842 126.505 120.570 0.156 0.000 2.307 333 I HA 0.416 4.587 4.170 0.002 0.000 0.289 333 I C 0.428 176.612 176.117 0.112 0.000 1.021 333 I CA -0.334 61.031 61.300 0.109 0.000 1.224 333 I CB 1.413 39.462 38.000 0.081 0.000 1.376 333 I HN 0.589 nan 8.210 nan 0.000 0.470 334 A N 5.187 128.038 122.820 0.052 0.000 2.269 334 A HA 0.569 4.890 4.320 0.002 0.000 0.302 334 A C 0.368 177.960 177.584 0.013 0.000 1.266 334 A CA -0.430 51.646 52.037 0.065 0.000 0.894 334 A CB 0.087 19.064 19.000 -0.038 0.000 1.147 334 A HN 0.713 nan 8.150 nan 0.000 0.537 335 T N 0.708 115.283 114.554 0.034 0.000 2.875 335 T HA 0.704 5.055 4.350 0.002 0.000 0.284 335 T C -0.022 174.661 174.700 -0.029 0.000 0.995 335 T CA -0.382 61.716 62.100 -0.003 0.000 1.060 335 T CB 0.662 69.529 68.868 -0.001 0.000 0.967 335 T HN 0.985 nan 8.240 nan 0.000 0.476 336 I N -1.250 119.294 120.570 -0.044 0.000 3.095 336 I HA 0.810 4.981 4.170 0.002 0.000 0.310 336 I C -0.461 175.604 176.117 -0.086 0.000 1.196 336 I CA -1.269 59.997 61.300 -0.057 0.000 0.985 336 I CB 2.385 40.357 38.000 -0.046 0.000 1.250 336 I HN 0.747 nan 8.210 nan 0.000 0.446 337 S N 2.078 117.719 115.700 -0.099 0.000 2.537 337 S HA 0.648 5.119 4.470 0.002 0.000 0.301 337 S C -2.058 172.432 174.600 -0.183 0.000 1.092 337 S CA -1.336 56.770 58.200 -0.155 0.000 1.048 337 S CB 1.843 64.965 63.200 -0.130 0.000 1.053 337 S HN 0.699 nan 8.310 nan 0.000 0.501 338 P HA 0.196 nan 4.420 nan 0.000 0.240 338 P C 0.548 177.731 177.300 -0.195 0.000 1.190 338 P CA 0.215 63.100 63.100 -0.357 0.000 0.781 338 P CB -0.185 31.026 31.700 -0.814 0.000 0.931 339 A N 1.105 123.836 122.820 -0.148 0.000 2.466 339 A HA 0.238 4.559 4.320 0.002 0.000 0.238 339 A C 1.645 179.236 177.584 0.011 0.000 1.074 339 A CA 0.444 52.517 52.037 0.061 0.000 0.774 339 A CB 0.045 19.081 19.000 0.059 0.000 1.015 339 A HN 0.243 nan 8.150 nan 0.000 0.498 340 S N 0.862 116.550 115.700 -0.020 0.000 2.496 340 S HA -0.064 4.407 4.470 0.002 0.000 0.224 340 S C 1.394 176.002 174.600 0.014 0.000 0.996 340 S CA 0.966 59.163 58.200 -0.005 0.000 0.927 340 S CB -0.757 62.432 63.200 -0.018 0.000 0.774 340 S HN 0.961 nan 8.310 nan 0.000 0.524 341 L N -1.015 120.211 121.223 0.004 0.000 2.418 341 L HA 0.382 4.723 4.340 0.002 0.000 0.218 341 L C 1.372 178.246 176.870 0.006 0.000 1.125 341 L CA 0.657 55.504 54.840 0.011 0.000 0.835 341 L CB -0.577 41.487 42.059 0.009 0.000 0.953 341 L HN 0.046 nan 8.230 nan 0.000 0.454 342 N N 0.364 119.064 118.700 -0.001 0.000 2.280 342 N HA 0.063 4.804 4.740 0.002 0.000 0.192 342 N C 1.656 177.168 175.510 0.003 0.000 1.109 342 N CA 0.123 53.168 53.050 -0.009 0.000 0.855 342 N CB 0.324 38.794 38.487 -0.027 0.000 0.974 342 N HN 0.314 nan 8.380 nan 0.000 0.482 343 L N 1.730 122.963 121.223 0.017 0.000 2.017 343 L HA -0.317 4.024 4.340 0.002 0.000 0.234 343 L C 2.267 179.159 176.870 0.037 0.000 1.097 343 L CA 2.112 56.972 54.840 0.033 0.000 0.816 343 L CB -0.463 41.621 42.059 0.042 0.000 0.914 343 L HN 0.265 nan 8.230 nan 0.000 0.444 344 E N -0.775 119.444 120.200 0.033 0.000 2.097 344 E HA -0.259 4.092 4.350 0.002 0.000 0.196 344 E C 1.909 178.528 176.600 0.031 0.000 1.000 344 E CA 1.582 58.003 56.400 0.035 0.000 0.804 344 E CB 0.042 29.759 29.700 0.028 0.000 0.740 344 E HN 0.524 nan 8.360 nan 0.000 0.454 345 E N -0.384 119.824 120.200 0.014 0.000 2.208 345 E HA -0.088 4.263 4.350 0.002 0.000 0.193 345 E C 2.096 178.701 176.600 0.010 0.000 0.988 345 E CA 0.999 57.401 56.400 0.002 0.000 0.828 345 E CB -0.033 29.652 29.700 -0.025 0.000 0.763 345 E HN 0.271 nan 8.360 nan 0.000 0.478 346 T N 1.970 116.533 114.554 0.014 0.000 2.777 346 T HA -0.060 4.291 4.350 0.002 0.000 0.266 346 T C 2.079 176.804 174.700 0.042 0.000 1.040 346 T CA 0.680 62.792 62.100 0.020 0.000 1.141 346 T CB -0.088 68.792 68.868 0.020 0.000 0.868 346 T HN 0.097 nan 8.240 nan 0.000 0.444 347 L N 1.019 122.282 121.223 0.066 0.000 2.027 347 L HA -0.089 4.252 4.340 0.002 0.000 0.206 347 L C 2.859 179.768 176.870 0.066 0.000 1.074 347 L CA 1.256 56.154 54.840 0.096 0.000 0.745 347 L CB -0.974 41.158 42.059 0.122 0.000 0.898 347 L HN 0.276 nan 8.230 nan 0.000 0.433 348 S N -0.543 115.200 115.700 0.071 0.000 2.370 348 S HA -0.180 4.291 4.470 0.002 0.000 0.226 348 S C 1.994 176.668 174.600 0.124 0.000 1.033 348 S CA 1.883 60.140 58.200 0.094 0.000 1.011 348 S CB -0.689 62.558 63.200 0.080 0.000 0.852 348 S HN 0.411 nan 8.310 nan 0.000 0.457 349 T N 3.193 117.813 114.554 0.109 0.000 2.622 349 T HA -0.019 4.332 4.350 0.002 0.000 0.266 349 T C 1.745 176.498 174.700 0.090 0.000 1.047 349 T CA 1.090 63.295 62.100 0.175 0.000 1.159 349 T CB -0.499 68.444 68.868 0.125 0.000 0.863 349 T HN 0.083 nan 8.240 nan 0.000 0.422 350 L N 1.366 122.565 121.223 -0.039 0.000 1.990 350 L HA -0.086 4.255 4.340 0.002 0.000 0.213 350 L C 2.647 179.341 176.870 -0.294 0.000 1.072 350 L CA 1.722 56.432 54.840 -0.217 0.000 0.755 350 L CB -1.409 40.365 42.059 -0.476 0.000 0.889 350 L HN 0.180 nan 8.230 nan 0.000 0.432 351 E N -1.194 118.862 120.200 -0.241 0.000 2.049 351 E HA -0.283 4.068 4.350 0.002 0.000 0.198 351 E C 2.220 178.860 176.600 0.067 0.000 1.007 351 E CA 1.433 57.809 56.400 -0.041 0.000 0.809 351 E CB -0.572 29.175 29.700 0.078 0.000 0.749 351 E HN 0.529 nan 8.360 nan 0.000 0.450 352 Y N 0.765 121.035 120.300 -0.051 0.000 2.128 352 Y HA -0.275 4.275 4.550 0.002 0.000 0.284 352 Y C 2.224 178.035 175.900 -0.148 0.000 1.154 352 Y CA 2.247 60.276 58.100 -0.117 0.000 1.149 352 Y CB -0.375 37.967 38.460 -0.196 0.000 0.976 352 Y HN 0.062 nan 8.280 nan 0.000 0.505 353 A N -1.376 121.525 122.820 0.135 0.000 1.968 353 A HA -0.201 4.120 4.320 0.002 0.000 0.217 353 A C 1.938 179.657 177.584 0.225 0.000 1.169 353 A CA 1.737 53.852 52.037 0.130 0.000 0.638 353 A CB -1.111 17.978 19.000 0.148 0.000 0.812 353 A HN 0.702 nan 8.150 nan 0.000 0.446 354 H N 0.189 119.353 119.070 0.156 0.000 2.389 354 H HA -0.035 4.522 4.556 0.002 0.000 0.299 354 H C 2.298 177.587 175.328 -0.066 0.000 1.081 354 H CA 1.915 57.956 56.048 -0.010 0.000 1.345 354 H CB 0.028 29.711 29.762 -0.132 0.000 1.393 354 H HN 0.452 nan 8.280 nan 0.000 0.520 355 R N 0.012 120.487 120.500 -0.042 0.000 2.073 355 R HA -0.061 4.280 4.340 0.002 0.000 0.234 355 R C 2.486 178.669 176.300 -0.195 0.000 1.134 355 R CA 1.091 57.111 56.100 -0.133 0.000 0.952 355 R CB -0.670 29.535 30.300 -0.159 0.000 0.850 355 R HN 0.334 nan 8.270 nan 0.000 0.433 356 A N 2.362 125.044 122.820 -0.230 0.000 2.139 356 A HA -0.183 4.138 4.320 0.002 0.000 0.221 356 A C 1.889 179.392 177.584 -0.136 0.000 1.159 356 A CA 1.347 53.258 52.037 -0.210 0.000 0.662 356 A CB -0.378 18.478 19.000 -0.240 0.000 0.796 356 A HN 0.292 nan 8.150 nan 0.000 0.463 357 K N -0.082 120.230 120.400 -0.146 0.000 2.103 357 K HA -0.190 4.131 4.320 0.002 0.000 0.207 357 K C 1.119 177.647 176.600 -0.120 0.000 1.048 357 K CA 1.674 57.879 56.287 -0.136 0.000 0.930 357 K CB -0.452 31.901 32.500 -0.245 0.000 0.716 357 K HN 0.644 nan 8.250 nan 0.000 0.444 358 N N 0.727 119.346 118.700 -0.136 0.000 2.571 358 N HA 0.031 4.772 4.740 0.002 0.000 0.189 358 N C 0.021 175.485 175.510 -0.078 0.000 1.154 358 N CA -0.131 52.858 53.050 -0.101 0.000 0.907 358 N CB -0.005 38.422 38.487 -0.101 0.000 0.977 358 N HN 0.133 nan 8.380 nan 0.000 0.449 359 I N 1.512 122.036 120.570 -0.077 0.000 2.496 359 I HA 0.056 4.227 4.170 0.002 0.000 0.285 359 I C -0.091 176.009 176.117 -0.029 0.000 1.080 359 I CA -0.204 61.063 61.300 -0.054 0.000 1.404 359 I CB 0.917 38.883 38.000 -0.057 0.000 1.403 359 I HN -0.022 nan 8.210 nan 0.000 0.539 360 L N 7.839 129.052 121.223 -0.016 0.000 2.282 360 L HA 0.390 4.731 4.340 0.002 0.000 0.288 360 L C -0.041 176.837 176.870 0.013 0.000 1.033 360 L CA -0.071 54.767 54.840 -0.003 0.000 0.807 360 L CB 0.666 42.722 42.059 -0.005 0.000 1.209 360 L HN 0.645 nan 8.230 nan 0.000 0.423 361 N N 3.907 122.619 118.700 0.020 0.000 2.471 361 N HA 0.472 5.213 4.740 0.002 0.000 0.288 361 N C -0.994 174.536 175.510 0.032 0.000 1.220 361 N CA -0.769 52.300 53.050 0.033 0.000 0.893 361 N CB 1.531 40.044 38.487 0.042 0.000 1.256 361 N HN 0.490 nan 8.380 nan 0.000 0.534 362 K N 0.000 120.423 120.400 0.039 0.000 2.780 362 K HA 0.000 4.321 4.320 0.002 0.000 0.191 362 K CA 0.000 56.312 56.287 0.042 0.000 0.838 362 K CB 0.000 32.537 32.500 0.061 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543