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 1yrs_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 0.000 175.500 175.510 -0.017 0.000 1.280 18 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 18 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 19 I N 2.262 122.824 120.570 -0.013 0.000 2.696 19 I HA 0.074 4.245 4.170 0.002 0.000 0.284 19 I C 0.474 176.602 176.117 0.019 0.000 1.129 19 I CA -0.016 61.289 61.300 0.008 0.000 1.410 19 I CB 1.118 39.125 38.000 0.010 0.000 1.399 19 I HN 0.340 nan 8.210 nan 0.000 0.579 20 Q N 5.412 125.236 119.800 0.039 0.000 2.267 20 Q HA 0.421 4.762 4.340 0.002 0.000 0.255 20 Q C -1.641 174.411 176.000 0.088 0.000 0.923 20 Q CA -0.450 55.386 55.803 0.055 0.000 0.925 20 Q CB 1.281 30.049 28.738 0.051 0.000 1.195 20 Q HN 0.462 nan 8.270 nan 0.000 0.417 21 V N 5.495 125.478 119.914 0.115 0.000 2.524 21 V HA 0.429 4.550 4.120 0.002 0.000 0.297 21 V C -0.409 175.794 176.094 0.181 0.000 1.035 21 V CA -0.707 61.689 62.300 0.159 0.000 0.867 21 V CB 1.524 33.477 31.823 0.218 0.000 1.004 21 V HN 0.690 nan 8.190 nan 0.000 0.426 22 V N 3.235 123.208 119.914 0.098 0.000 3.046 22 V HA 0.902 5.023 4.120 0.002 0.000 0.316 22 V C -0.700 175.334 176.094 -0.100 0.000 1.104 22 V CA -0.823 61.500 62.300 0.038 0.000 1.006 22 V CB 2.279 34.208 31.823 0.177 0.000 1.058 22 V HN 0.447 nan 8.190 nan 0.000 0.440 23 V N 2.517 122.322 119.914 -0.181 0.000 2.604 23 V HA 0.662 4.783 4.120 0.002 0.000 0.305 23 V C -0.152 175.966 176.094 0.039 0.000 1.043 23 V CA -0.615 61.554 62.300 -0.219 0.000 0.888 23 V CB 1.743 33.261 31.823 -0.508 0.000 0.995 23 V HN 1.034 nan 8.190 nan 0.000 0.429 24 R N 3.091 123.625 120.500 0.056 0.000 2.451 24 R HA 0.542 4.883 4.340 0.002 0.000 0.307 24 R C -1.120 175.193 176.300 0.021 0.000 0.965 24 R CA -0.327 55.841 56.100 0.114 0.000 0.865 24 R CB 1.338 31.705 30.300 0.111 0.000 1.174 24 R HN 0.805 nan 8.270 nan 0.000 0.455 25 C N 5.892 125.194 119.300 0.004 0.000 2.369 25 C HA 0.495 4.956 4.460 0.002 0.000 0.358 25 C C 0.593 175.534 174.990 -0.081 0.000 1.274 25 C CA -0.666 58.319 59.018 -0.055 0.000 1.935 25 C CB 0.047 27.743 27.740 -0.073 0.000 2.431 25 C HN 0.996 nan 8.230 nan 0.000 0.545 26 R N 7.070 127.501 120.500 -0.115 0.000 2.583 26 R HA 0.713 5.054 4.340 0.002 0.000 0.268 26 R C -2.599 173.574 176.300 -0.213 0.000 1.101 26 R CA -0.867 55.139 56.100 -0.157 0.000 1.180 26 R CB 0.152 30.358 30.300 -0.156 0.000 1.128 26 R HN 0.545 nan 8.270 nan 0.000 0.568 27 P HA 0.158 nan 4.420 nan 0.000 0.283 27 P C -0.862 176.349 177.300 -0.148 0.000 1.271 27 P CA -0.645 62.323 63.100 -0.221 0.000 0.841 27 P CB 0.661 32.279 31.700 -0.138 0.000 1.122 28 F N 1.195 121.112 119.950 -0.055 0.000 2.563 28 F HA 0.019 4.547 4.527 0.002 0.000 0.363 28 F C 1.903 177.672 175.800 -0.051 0.000 1.123 28 F CA -0.327 57.644 58.000 -0.048 0.000 1.307 28 F CB 0.260 39.242 39.000 -0.031 0.000 1.115 28 F HN 0.290 nan 8.300 nan 0.000 0.592 29 N N 3.175 121.978 118.700 0.171 0.000 2.347 29 N HA 0.033 4.774 4.740 0.002 0.000 0.253 29 N C 0.820 176.361 175.510 0.052 0.000 1.274 29 N CA -0.666 52.423 53.050 0.066 0.000 0.941 29 N CB 0.711 39.219 38.487 0.035 0.000 1.200 29 N HN 0.575 nan 8.380 nan 0.000 0.514 30 L N 0.148 121.386 121.223 0.026 0.000 2.131 30 L HA -0.032 4.309 4.340 0.002 0.000 0.210 30 L C 2.186 179.056 176.870 -0.000 0.000 1.092 30 L CA 1.665 56.514 54.840 0.015 0.000 0.759 30 L CB -1.097 40.969 42.059 0.012 0.000 0.903 30 L HN 0.751 nan 8.230 nan 0.000 0.435 31 A N -1.122 121.696 122.820 -0.002 0.000 1.970 31 A HA -0.097 4.224 4.320 0.002 0.000 0.216 31 A C 2.173 179.733 177.584 -0.039 0.000 1.170 31 A CA 1.155 53.183 52.037 -0.015 0.000 0.645 31 A CB -0.425 18.570 19.000 -0.008 0.000 0.816 31 A HN 0.554 nan 8.150 nan 0.000 0.447 32 E N -0.026 120.145 120.200 -0.048 0.000 2.072 32 E HA -0.203 4.148 4.350 0.002 0.000 0.191 32 E C 2.196 178.660 176.600 -0.226 0.000 0.985 32 E CA 1.291 57.611 56.400 -0.134 0.000 0.801 32 E CB -0.150 29.477 29.700 -0.121 0.000 0.750 32 E HN 0.757 nan 8.360 nan 0.000 0.452 33 R N 0.993 121.397 120.500 -0.159 0.000 2.193 33 R HA -0.039 4.302 4.340 0.002 0.000 0.229 33 R C 1.936 178.177 176.300 -0.099 0.000 1.110 33 R CA 0.736 56.749 56.100 -0.144 0.000 0.988 33 R CB -0.171 30.102 30.300 -0.045 0.000 0.871 33 R HN -0.085 nan 8.270 nan 0.000 0.458 34 K N 1.535 121.891 120.400 -0.073 0.000 2.020 34 K HA -0.090 4.231 4.320 0.002 0.000 0.212 34 K C 1.944 178.509 176.600 -0.058 0.000 1.050 34 K CA 1.826 58.082 56.287 -0.050 0.000 0.929 34 K CB -0.351 32.127 32.500 -0.037 0.000 0.714 34 K HN 0.340 nan 8.250 nan 0.000 0.443 35 A N 0.937 123.712 122.820 -0.076 0.000 2.259 35 A HA 0.062 4.383 4.320 0.002 0.000 0.208 35 A C 0.041 177.575 177.584 -0.083 0.000 1.201 35 A CA 0.181 52.178 52.037 -0.067 0.000 0.824 35 A CB -0.207 18.758 19.000 -0.057 0.000 0.838 35 A HN 0.237 nan 8.150 nan 0.000 0.485 36 S N -0.670 114.963 115.700 -0.112 0.000 3.275 36 S HA -0.117 4.354 4.470 0.002 0.000 0.385 36 S C 0.499 175.011 174.600 -0.146 0.000 0.887 36 S CA 0.218 58.346 58.200 -0.121 0.000 1.346 36 S CB -1.878 61.286 63.200 -0.059 0.000 0.955 36 S HN 1.559 nan 8.310 nan 0.000 0.587 37 A N 3.084 125.683 122.820 -0.370 0.000 2.445 37 A HA 0.427 4.748 4.320 0.002 0.000 0.242 37 A C 0.590 178.068 177.584 -0.176 0.000 1.075 37 A CA -0.215 51.561 52.037 -0.435 0.000 0.777 37 A CB 0.114 18.402 19.000 -1.185 0.000 1.013 37 A HN 0.809 nan 8.150 nan 0.000 0.493 38 H N 1.627 120.653 119.070 -0.074 0.000 2.724 38 H HA 0.413 4.970 4.556 0.002 0.000 0.278 38 H C -0.002 175.463 175.328 0.228 0.000 1.159 38 H CA -0.214 55.880 56.048 0.078 0.000 1.254 38 H CB 0.009 29.793 29.762 0.038 0.000 1.412 38 H HN 0.421 nan 8.280 nan 0.000 0.488 39 S N 3.244 119.156 115.700 0.353 0.000 2.546 39 S HA 0.037 4.508 4.470 0.002 0.000 0.290 39 S C 1.503 176.156 174.600 0.088 0.000 1.290 39 S CA -0.524 57.821 58.200 0.241 0.000 1.069 39 S CB -0.269 62.992 63.200 0.102 0.000 0.846 39 S HN 0.717 nan 8.310 nan 0.000 0.495 40 I N 3.019 123.607 120.570 0.030 0.000 3.956 40 I HA 0.435 4.606 4.170 0.002 0.000 0.333 40 I C -0.507 175.624 176.117 0.023 0.000 1.302 40 I CA -0.336 60.981 61.300 0.028 0.000 1.122 40 I CB 0.377 38.386 38.000 0.015 0.000 1.013 40 I HN 0.234 nan 8.210 nan 0.000 0.405 41 V N 1.604 121.517 119.914 -0.001 0.000 2.540 41 V HA 0.419 4.540 4.120 0.002 0.000 0.302 41 V C -0.585 175.507 176.094 -0.004 0.000 1.035 41 V CA -0.395 61.904 62.300 -0.001 0.000 0.873 41 V CB 1.917 33.724 31.823 -0.027 0.000 0.992 41 V HN 0.238 nan 8.190 nan 0.000 0.428 42 E N 2.780 122.990 120.200 0.017 0.000 2.185 42 E HA 0.442 4.793 4.350 0.002 0.000 0.261 42 E C -1.375 175.238 176.600 0.021 0.000 0.879 42 E CA -0.409 56.000 56.400 0.015 0.000 0.756 42 E CB 1.682 31.395 29.700 0.023 0.000 1.152 42 E HN 0.672 nan 8.360 nan 0.000 0.416 43 C N 2.490 121.796 119.300 0.010 0.000 2.330 43 C HA 0.334 4.795 4.460 0.002 0.000 0.344 43 C C -0.007 174.988 174.990 0.008 0.000 1.273 43 C CA -0.654 58.371 59.018 0.012 0.000 1.879 43 C CB 0.348 28.088 27.740 0.001 0.000 2.376 43 C HN 0.661 nan 8.230 nan 0.000 0.534 44 D N 4.218 124.624 120.400 0.009 0.000 2.458 44 D HA 0.217 4.858 4.640 0.002 0.000 0.258 44 D C -1.219 175.072 176.300 -0.016 0.000 1.134 44 D CA -1.660 52.341 54.000 0.002 0.000 0.915 44 D CB 1.308 42.114 40.800 0.010 0.000 1.028 44 D HN 0.273 nan 8.370 nan 0.000 0.508 45 P HA -0.206 nan 4.420 nan 0.000 0.213 45 P C 1.658 178.931 177.300 -0.046 0.000 1.170 45 P CA 0.769 63.830 63.100 -0.065 0.000 0.902 45 P CB 0.442 32.114 31.700 -0.045 0.000 0.789 46 V N 0.667 120.568 119.914 -0.022 0.000 2.278 46 V HA -0.234 3.887 4.120 0.002 0.000 0.251 46 V C 2.951 179.037 176.094 -0.014 0.000 1.062 46 V CA 2.626 64.917 62.300 -0.015 0.000 1.038 46 V CB -1.316 30.504 31.823 -0.006 0.000 0.646 46 V HN 0.091 nan 8.190 nan 0.000 0.447 47 R N 0.178 120.672 120.500 -0.010 0.000 2.275 47 R HA 0.033 4.374 4.340 0.002 0.000 0.199 47 R C 0.853 177.153 176.300 0.000 0.000 0.989 47 R CA 0.404 56.502 56.100 -0.005 0.000 1.016 47 R CB -0.176 30.123 30.300 -0.001 0.000 0.918 47 R HN 0.551 nan 8.270 nan 0.000 0.473 48 K N 0.716 121.112 120.400 -0.007 0.000 3.096 48 K HA -0.213 4.108 4.320 0.002 0.000 0.266 48 K C -1.056 175.586 176.600 0.069 0.000 1.043 48 K CA 1.178 57.467 56.287 0.003 0.000 0.758 48 K CB -1.440 31.061 32.500 0.002 0.000 1.260 48 K HN 0.438 nan 8.250 nan 0.000 0.481 49 E N -0.018 120.223 120.200 0.068 0.000 2.299 49 E HA 0.595 4.946 4.350 0.002 0.000 0.265 49 E C -1.146 175.534 176.600 0.133 0.000 0.911 49 E CA -1.110 55.362 56.400 0.120 0.000 0.789 49 E CB 2.910 32.647 29.700 0.062 0.000 1.246 49 E HN 0.025 nan 8.360 nan 0.000 0.427 50 V N 1.164 121.204 119.914 0.210 0.000 2.482 50 V HA 0.420 4.541 4.120 0.002 0.000 0.295 50 V C -1.228 174.981 176.094 0.191 0.000 1.026 50 V CA -0.223 62.180 62.300 0.172 0.000 0.856 50 V CB 1.679 33.603 31.823 0.170 0.000 1.001 50 V HN 0.601 nan 8.190 nan 0.000 0.424 51 S N 5.082 120.849 115.700 0.111 0.000 2.451 51 S HA 0.806 5.277 4.470 0.002 0.000 0.301 51 S C -0.789 173.863 174.600 0.087 0.000 1.116 51 S CA -0.460 57.793 58.200 0.088 0.000 1.093 51 S CB 1.410 64.635 63.200 0.041 0.000 1.017 51 S HN 0.775 nan 8.310 nan 0.000 0.482 52 V N 5.684 125.660 119.914 0.103 0.000 2.495 52 V HA 0.519 4.640 4.120 0.002 0.000 0.298 52 V C 0.258 176.391 176.094 0.064 0.000 1.031 52 V CA -0.948 61.408 62.300 0.093 0.000 0.871 52 V CB 1.592 33.500 31.823 0.142 0.000 0.988 52 V HN 0.830 nan 8.190 nan 0.000 0.432 53 R N 2.260 122.792 120.500 0.054 0.000 2.216 53 R HA 0.305 4.646 4.340 0.002 0.000 0.332 53 R C 0.874 177.205 176.300 0.051 0.000 1.056 53 R CA 0.291 56.420 56.100 0.049 0.000 0.901 53 R CB 0.995 31.328 30.300 0.055 0.000 1.039 53 R HN 0.934 nan 8.270 nan 0.000 0.456 54 T N 0.343 114.923 114.554 0.045 0.000 3.145 54 T HA 0.373 4.724 4.350 0.002 0.000 0.255 54 T C 0.560 175.284 174.700 0.040 0.000 1.039 54 T CA 0.093 62.219 62.100 0.044 0.000 0.928 54 T CB 0.621 69.512 68.868 0.040 0.000 1.029 54 T HN 0.666 nan 8.240 nan 0.000 0.554 55 G N -0.988 107.838 108.800 0.043 0.000 2.320 55 G HA2 0.529 4.490 3.960 0.002 0.000 0.297 55 G HA3 0.529 4.490 3.960 0.002 0.000 0.297 55 G C 0.044 174.968 174.900 0.041 0.000 1.344 55 G CA -0.150 44.975 45.100 0.041 0.000 0.851 55 G HN 1.117 nan 8.290 nan 0.000 0.567 56 G N -1.635 107.186 108.800 0.035 0.000 2.726 56 G HA2 0.247 4.208 3.960 0.002 0.000 0.261 56 G HA3 0.247 4.208 3.960 0.002 0.000 0.261 56 G C 0.100 175.024 174.900 0.039 0.000 1.352 56 G CA 1.083 46.200 45.100 0.030 0.000 0.906 56 G HN 1.880 nan 8.290 nan 0.000 0.566 57 L N -2.361 118.881 121.223 0.031 0.000 2.464 57 L HA 0.918 5.259 4.340 0.002 0.000 0.264 57 L C 2.210 179.101 176.870 0.035 0.000 1.062 57 L CA 0.317 55.179 54.840 0.037 0.000 0.935 57 L CB -0.246 41.824 42.059 0.018 0.000 1.603 57 L HN 1.294 nan 8.230 nan 0.000 0.528 58 A N -0.572 122.270 122.820 0.036 0.000 1.902 58 A HA -0.199 4.122 4.320 0.002 0.000 0.217 58 A C 1.806 179.403 177.584 0.021 0.000 1.181 58 A CA 1.876 53.932 52.037 0.032 0.000 0.623 58 A CB -1.150 17.870 19.000 0.034 0.000 0.818 58 A HN 0.974 nan 8.150 nan 0.000 0.443 59 D N -1.110 119.299 120.400 0.016 0.000 2.190 59 D HA -0.124 4.517 4.640 0.002 0.000 0.200 59 D C 0.747 177.053 176.300 0.010 0.000 0.992 59 D CA 1.561 55.568 54.000 0.011 0.000 0.854 59 D CB 0.045 40.849 40.800 0.007 0.000 0.936 59 D HN 0.430 nan 8.370 nan 0.000 0.462 60 K N -0.973 119.434 120.400 0.012 0.000 2.584 60 K HA 0.341 4.662 4.320 0.002 0.000 0.260 60 K C -1.859 174.749 176.600 0.013 0.000 0.949 60 K CA -0.369 55.923 56.287 0.010 0.000 0.888 60 K CB 0.976 33.480 32.500 0.007 0.000 1.330 60 K HN 0.107 nan 8.250 nan 0.000 0.432 61 S N 0.723 116.430 115.700 0.012 0.000 2.636 61 S HA 0.433 4.904 4.470 0.002 0.000 0.266 61 S C -1.368 173.238 174.600 0.011 0.000 1.147 61 S CA -0.918 57.291 58.200 0.016 0.000 0.815 61 S CB 1.477 64.692 63.200 0.025 0.000 1.119 61 S HN 0.435 nan 8.310 nan 0.000 0.470 62 S N -0.395 115.313 115.700 0.012 0.000 2.651 62 S HA 0.864 5.335 4.470 0.002 0.000 0.291 62 S C -0.725 173.879 174.600 0.007 0.000 1.141 62 S CA -0.645 57.558 58.200 0.005 0.000 1.027 62 S CB 0.646 63.850 63.200 0.006 0.000 1.043 62 S HN 0.731 nan 8.310 nan 0.000 0.530 63 R N 1.248 121.745 120.500 -0.006 0.000 2.663 63 R HA 0.439 4.780 4.340 0.002 0.000 0.267 63 R C -1.577 174.700 176.300 -0.039 0.000 1.038 63 R CA -1.021 55.076 56.100 -0.006 0.000 0.886 63 R CB 1.550 31.849 30.300 -0.002 0.000 1.249 63 R HN 0.453 nan 8.270 nan 0.000 0.463 64 K N 1.497 121.874 120.400 -0.038 0.000 2.345 64 K HA 0.490 4.811 4.320 0.002 0.000 0.255 64 K C -0.998 175.492 176.600 -0.184 0.000 0.934 64 K CA -0.531 55.668 56.287 -0.146 0.000 0.801 64 K CB 2.539 35.001 32.500 -0.064 0.000 1.137 64 K HN 0.576 nan 8.250 nan 0.000 0.424 65 T N 2.249 116.570 114.554 -0.389 0.000 2.876 65 T HA 0.635 4.986 4.350 0.002 0.000 0.289 65 T C -1.152 173.247 174.700 -0.501 0.000 1.014 65 T CA -0.613 61.335 62.100 -0.253 0.000 0.986 65 T CB 0.689 69.484 68.868 -0.122 0.000 1.021 65 T HN 0.294 nan 8.240 nan 0.000 0.458 66 Y N -0.077 120.183 120.300 -0.066 0.000 2.524 66 Y HA 0.552 5.103 4.550 0.002 0.000 0.347 66 Y C 0.361 176.147 175.900 -0.190 0.000 1.005 66 Y CA -1.140 56.808 58.100 -0.252 0.000 1.025 66 Y CB 1.659 39.929 38.460 -0.317 0.000 1.275 66 Y HN 0.470 nan 8.280 nan 0.000 0.460 67 T N 3.517 117.963 114.554 -0.181 0.000 2.829 67 T HA 0.682 5.033 4.350 0.002 0.000 0.282 67 T C -1.010 173.497 174.700 -0.322 0.000 0.990 67 T CA -0.399 61.643 62.100 -0.096 0.000 1.028 67 T CB 0.200 69.043 68.868 -0.040 0.000 0.951 67 T HN 0.332 nan 8.240 nan 0.000 0.460 68 F N 0.159 120.161 119.950 0.088 0.000 2.640 68 F HA 0.361 4.889 4.527 0.002 0.000 0.324 68 F C 1.367 177.166 175.800 -0.002 0.000 1.077 68 F CA -1.214 56.820 58.000 0.057 0.000 0.965 68 F CB 1.212 40.235 39.000 0.039 0.000 1.351 68 F HN 0.450 nan 8.300 nan 0.000 0.487 69 D N 0.722 121.234 120.400 0.187 0.000 2.228 69 D HA -0.094 4.547 4.640 0.002 0.000 0.203 69 D C 0.151 176.463 176.300 0.021 0.000 0.988 69 D CA 1.899 55.945 54.000 0.077 0.000 0.864 69 D CB 0.159 41.000 40.800 0.069 0.000 0.928 69 D HN 0.314 nan 8.370 nan 0.000 0.469 70 M N -0.843 118.752 119.600 -0.008 0.000 2.523 70 M HA 0.193 4.674 4.480 0.002 0.000 0.287 70 M C -1.453 174.636 176.300 -0.352 0.000 1.160 70 M CA -0.711 54.453 55.300 -0.226 0.000 0.902 70 M CB 3.442 35.850 32.600 -0.319 0.000 1.752 70 M HN -0.299 nan 8.290 nan 0.000 0.504 71 V N -1.055 118.533 119.914 -0.543 0.000 2.841 71 V HA 0.825 4.946 4.120 0.002 0.000 0.310 71 V C -1.648 174.063 176.094 -0.639 0.000 1.090 71 V CA -0.657 61.380 62.300 -0.438 0.000 0.930 71 V CB 2.051 33.794 31.823 -0.134 0.000 1.014 71 V HN 0.702 nan 8.190 nan 0.000 0.425 72 F N 2.050 121.992 119.950 -0.013 0.000 2.539 72 F HA 0.864 5.392 4.527 0.002 0.000 0.318 72 F C 0.909 176.693 175.800 -0.027 0.000 1.135 72 F CA -0.208 57.785 58.000 -0.011 0.000 0.915 72 F CB 2.169 41.166 39.000 -0.005 0.000 1.176 72 F HN 0.920 nan 8.300 nan 0.000 0.440 73 G N 0.657 109.540 108.800 0.138 0.000 2.543 73 G HA2 0.467 4.428 3.960 0.002 0.000 0.290 73 G HA3 0.467 4.428 3.960 0.002 0.000 0.290 73 G C 0.774 175.690 174.900 0.027 0.000 1.310 73 G CA -0.292 44.836 45.100 0.048 0.000 1.025 73 G HN 0.834 nan 8.290 nan 0.000 0.502 74 A N -0.755 122.041 122.820 -0.041 0.000 2.178 74 A HA 0.038 4.359 4.320 0.002 0.000 0.218 74 A C 2.341 179.903 177.584 -0.037 0.000 1.157 74 A CA 2.066 54.058 52.037 -0.075 0.000 0.689 74 A CB -0.486 18.421 19.000 -0.155 0.000 0.787 74 A HN 0.932 nan 8.150 nan 0.000 0.465 75 S N -1.036 114.663 115.700 -0.002 0.000 2.528 75 S HA 0.032 4.503 4.470 0.002 0.000 0.219 75 S C 0.757 175.378 174.600 0.034 0.000 0.985 75 S CA 0.406 58.615 58.200 0.015 0.000 0.914 75 S CB -0.595 62.619 63.200 0.023 0.000 0.776 75 S HN 0.375 nan 8.310 nan 0.000 0.526 76 T N 4.166 118.752 114.554 0.053 0.000 2.888 76 T HA 0.253 4.604 4.350 0.002 0.000 0.301 76 T C 0.132 174.846 174.700 0.024 0.000 1.001 76 T CA -0.179 61.954 62.100 0.056 0.000 1.147 76 T CB 0.451 69.371 68.868 0.086 0.000 0.931 76 T HN 0.119 nan 8.240 nan 0.000 0.541 77 K N 2.619 123.028 120.400 0.015 0.000 2.109 77 K HA 0.293 4.614 4.320 0.002 0.000 0.243 77 K C 1.592 178.188 176.600 -0.008 0.000 1.006 77 K CA -0.855 55.447 56.287 0.024 0.000 0.917 77 K CB 0.658 33.166 32.500 0.013 0.000 1.081 77 K HN 0.462 nan 8.250 nan 0.000 0.468 78 Q N 0.498 120.300 119.800 0.004 0.000 2.030 78 Q HA -0.180 4.161 4.340 0.002 0.000 0.204 78 Q C 1.859 177.833 176.000 -0.043 0.000 0.986 78 Q CA 1.383 57.157 55.803 -0.049 0.000 0.843 78 Q CB -0.487 28.183 28.738 -0.113 0.000 0.904 78 Q HN 0.546 nan 8.270 nan 0.000 0.420 79 I N 2.039 122.586 120.570 -0.037 0.000 2.315 79 I HA -0.265 3.906 4.170 0.002 0.000 0.251 79 I C 1.194 177.330 176.117 0.031 0.000 1.125 79 I CA 1.647 62.948 61.300 0.003 0.000 1.392 79 I CB -0.268 37.716 38.000 -0.027 0.000 1.065 79 I HN 0.071 nan 8.210 nan 0.000 0.424 80 D N -0.403 119.987 120.400 -0.017 0.000 2.194 80 D HA -0.071 4.570 4.640 0.002 0.000 0.204 80 D C 2.414 178.636 176.300 -0.130 0.000 0.964 80 D CA 1.135 55.118 54.000 -0.028 0.000 0.846 80 D CB -0.262 40.534 40.800 -0.006 0.000 0.962 80 D HN 0.304 nan 8.370 nan 0.000 0.490 81 V N 0.716 120.483 119.914 -0.244 0.000 2.358 81 V HA -0.251 3.870 4.120 0.002 0.000 0.246 81 V C 2.200 178.189 176.094 -0.175 0.000 1.047 81 V CA 1.309 63.358 62.300 -0.417 0.000 1.035 81 V CB -0.562 31.044 31.823 -0.361 0.000 0.658 81 V HN 0.174 nan 8.190 nan 0.000 0.452 82 Y N 1.167 121.379 120.300 -0.147 0.000 2.114 82 Y HA -0.249 4.302 4.550 0.001 0.000 0.284 82 Y C 2.757 178.627 175.900 -0.049 0.000 1.143 82 Y CA 1.893 59.941 58.100 -0.087 0.000 1.135 82 Y CB -0.124 38.289 38.460 -0.078 0.000 0.980 82 Y HN 0.067 nan 8.280 nan 0.000 0.499 83 R N -0.506 119.940 120.500 -0.089 0.000 2.120 83 R HA -0.135 4.206 4.340 0.002 0.000 0.234 83 R C 2.390 178.622 176.300 -0.113 0.000 1.123 83 R CA 1.645 57.678 56.100 -0.110 0.000 0.975 83 R CB -0.289 30.022 30.300 0.019 0.000 0.866 83 R HN 0.260 nan 8.270 nan 0.000 0.446 84 S N -0.526 115.144 115.700 -0.050 0.000 2.371 84 S HA -0.016 4.455 4.470 0.002 0.000 0.221 84 S C 1.957 176.568 174.600 0.018 0.000 1.036 84 S CA 0.899 59.123 58.200 0.041 0.000 0.965 84 S CB 0.221 63.557 63.200 0.227 0.000 0.845 84 S HN 0.050 nan 8.310 nan 0.000 0.475 85 V N 1.258 121.162 119.914 -0.017 0.000 2.403 85 V HA 0.032 4.153 4.120 0.002 0.000 0.239 85 V C 2.259 178.281 176.094 -0.120 0.000 1.041 85 V CA 0.851 63.141 62.300 -0.016 0.000 1.051 85 V CB -0.744 31.101 31.823 0.037 0.000 0.704 85 V HN 0.310 nan 8.190 nan 0.000 0.472 86 V N -0.853 118.917 119.914 -0.238 0.000 2.379 86 V HA -0.251 3.870 4.120 0.002 0.000 0.245 86 V C 2.554 178.378 176.094 -0.450 0.000 1.044 86 V CA 1.822 63.930 62.300 -0.320 0.000 1.036 86 V CB -0.997 30.641 31.823 -0.308 0.000 0.664 86 V HN 0.675 nan 8.190 nan 0.000 0.453 87 C N 1.237 120.120 119.300 -0.695 0.000 2.398 87 C HA -0.109 4.352 4.460 0.002 0.000 0.276 87 C C 0.662 175.528 174.990 -0.207 0.000 1.222 87 C CA 2.050 60.784 59.018 -0.474 0.000 1.746 87 C CB -1.553 25.959 27.740 -0.380 0.000 2.039 87 C HN 0.452 nan 8.230 nan 0.000 0.470 88 P HA -0.021 nan 4.420 nan 0.000 0.217 88 P C 1.453 178.703 177.300 -0.082 0.000 1.151 88 P CA 1.439 64.482 63.100 -0.094 0.000 0.828 88 P CB -0.174 31.481 31.700 -0.075 0.000 0.788 89 I N -1.458 119.058 120.570 -0.090 0.000 2.286 89 I HA -0.174 3.997 4.170 0.002 0.000 0.245 89 I C 2.149 178.239 176.117 -0.045 0.000 1.104 89 I CA 0.854 62.115 61.300 -0.064 0.000 1.397 89 I CB -0.624 37.344 38.000 -0.053 0.000 1.072 89 I HN -0.071 nan 8.210 nan 0.000 0.417 90 L N 0.942 122.132 121.223 -0.054 0.000 2.131 90 L HA -0.206 4.135 4.340 0.002 0.000 0.210 90 L C 1.833 178.690 176.870 -0.021 0.000 1.092 90 L CA 1.974 56.800 54.840 -0.023 0.000 0.759 90 L CB -0.796 41.263 42.059 0.000 0.000 0.903 90 L HN 0.155 nan 8.230 nan 0.000 0.435 91 D N -0.482 119.899 120.400 -0.030 0.000 2.219 91 D HA -0.154 4.487 4.640 0.002 0.000 0.205 91 D C 2.031 178.342 176.300 0.019 0.000 0.970 91 D CA 0.896 54.887 54.000 -0.015 0.000 0.851 91 D CB 0.167 40.954 40.800 -0.022 0.000 0.943 91 D HN 0.548 nan 8.370 nan 0.000 0.488 92 E N -0.026 120.186 120.200 0.020 0.000 2.158 92 E HA -0.058 4.293 4.350 0.002 0.000 0.191 92 E C 2.189 178.900 176.600 0.184 0.000 0.982 92 E CA 0.158 56.615 56.400 0.095 0.000 0.823 92 E CB 0.428 30.084 29.700 -0.073 0.000 0.766 92 E HN 0.056 nan 8.360 nan 0.000 0.468 93 V N 1.697 121.659 119.914 0.079 0.000 2.343 93 V HA -0.255 3.866 4.120 0.002 0.000 0.247 93 V C 2.207 178.314 176.094 0.022 0.000 1.051 93 V CA 1.407 63.741 62.300 0.056 0.000 1.036 93 V CB -0.348 31.481 31.823 0.010 0.000 0.654 93 V HN 0.307 nan 8.190 nan 0.000 0.451 94 I N -0.798 119.772 120.570 -0.001 0.000 2.756 94 I HA -0.202 3.969 4.170 0.002 0.000 0.262 94 I C 2.154 178.260 176.117 -0.017 0.000 1.225 94 I CA 1.399 62.676 61.300 -0.038 0.000 1.472 94 I CB -0.207 37.752 38.000 -0.068 0.000 1.094 94 I HN 0.319 nan 8.210 nan 0.000 0.454 95 M N -0.245 119.376 119.600 0.035 0.000 2.561 95 M HA 0.130 4.611 4.480 0.002 0.000 0.238 95 M C 1.259 177.493 176.300 -0.110 0.000 1.131 95 M CA 0.670 55.977 55.300 0.012 0.000 1.046 95 M CB 0.461 33.140 32.600 0.131 0.000 1.532 95 M HN 0.420 nan 8.290 nan 0.000 0.497 96 G N -0.166 108.582 108.800 -0.086 0.000 2.154 96 G HA2 -0.216 3.745 3.960 0.002 0.000 0.186 96 G HA3 -0.216 3.745 3.960 0.002 0.000 0.186 96 G C -0.425 174.359 174.900 -0.194 0.000 1.000 96 G CA -0.655 44.349 45.100 -0.160 0.000 0.664 96 G HN 0.371 nan 8.290 nan 0.000 0.513 97 Y N 0.600 120.882 120.300 -0.031 0.000 2.403 97 Y HA 0.622 5.173 4.550 0.002 0.000 0.323 97 Y C 0.715 176.596 175.900 -0.031 0.000 1.226 97 Y CA -0.963 57.122 58.100 -0.026 0.000 1.235 97 Y CB 0.839 39.286 38.460 -0.021 0.000 1.248 97 Y HN 0.035 nan 8.280 nan 0.000 0.489 98 N N 0.670 119.466 118.700 0.161 0.000 2.438 98 N HA 0.417 5.158 4.740 0.002 0.000 0.282 98 N C -1.346 174.202 175.510 0.062 0.000 1.037 98 N CA -0.154 52.939 53.050 0.071 0.000 0.942 98 N CB 1.208 39.720 38.487 0.042 0.000 1.136 98 N HN 0.486 nan 8.380 nan 0.000 0.481 99 C N 0.390 119.707 119.300 0.028 0.000 2.802 99 C HA 0.730 5.191 4.460 0.002 0.000 0.307 99 C C -0.047 174.932 174.990 -0.019 0.000 1.222 99 C CA -0.470 58.552 59.018 0.008 0.000 1.580 99 C CB 1.978 29.720 27.740 0.003 0.000 2.119 99 C HN 0.620 nan 8.230 nan 0.000 0.479 100 T N 2.194 116.729 114.554 -0.032 0.000 2.952 100 T HA 0.629 4.980 4.350 0.002 0.000 0.305 100 T C -1.134 173.514 174.700 -0.087 0.000 1.064 100 T CA -0.212 61.821 62.100 -0.112 0.000 1.008 100 T CB 0.990 69.754 68.868 -0.173 0.000 1.078 100 T HN 0.483 nan 8.240 nan 0.000 0.459 101 I N 2.985 123.470 120.570 -0.142 0.000 2.468 101 I HA 0.464 4.635 4.170 0.002 0.000 0.285 101 I C -1.076 175.005 176.117 -0.060 0.000 1.039 101 I CA -0.707 60.579 61.300 -0.023 0.000 1.074 101 I CB 1.326 39.333 38.000 0.010 0.000 1.228 101 I HN 0.494 nan 8.210 nan 0.000 0.436 102 F N 4.110 124.109 119.950 0.082 0.000 2.399 102 F HA 0.707 5.235 4.527 0.002 0.000 0.328 102 F C 0.601 176.467 175.800 0.110 0.000 1.084 102 F CA -0.566 57.497 58.000 0.106 0.000 1.053 102 F CB 1.685 40.764 39.000 0.131 0.000 1.209 102 F HN 0.409 nan 8.300 nan 0.000 0.502 103 A N 3.092 126.111 122.820 0.331 0.000 2.285 103 A HA 0.561 4.882 4.320 0.002 0.000 0.310 103 A C -1.956 175.766 177.584 0.230 0.000 1.266 103 A CA -0.475 51.692 52.037 0.217 0.000 0.832 103 A CB 0.140 19.219 19.000 0.131 0.000 1.163 103 A HN 0.695 nan 8.150 nan 0.000 0.499 104 Y N 1.968 122.311 120.300 0.072 0.000 2.393 104 Y HA 0.664 5.215 4.550 0.002 0.000 0.341 104 Y C 0.345 176.217 175.900 -0.046 0.000 0.988 104 Y CA 0.430 58.529 58.100 -0.002 0.000 1.078 104 Y CB 1.939 40.379 38.460 -0.033 0.000 1.203 104 Y HN 1.290 nan 8.280 nan 0.000 0.453 105 G N 4.240 112.709 108.800 -0.552 0.000 2.336 105 G HA2 0.088 4.049 3.960 0.002 0.000 0.300 105 G HA3 0.088 4.049 3.960 0.002 0.000 0.300 105 G C -1.973 172.732 174.900 -0.325 0.000 1.375 105 G CA -1.176 43.744 45.100 -0.300 0.000 0.885 105 G HN 0.766 nan 8.290 nan 0.000 0.599 106 Q N -0.003 119.684 119.800 -0.189 0.000 2.392 106 Q HA 0.435 4.776 4.340 0.002 0.000 0.262 106 Q C 0.360 176.293 176.000 -0.112 0.000 1.003 106 Q CA 0.085 55.801 55.803 -0.146 0.000 0.888 106 Q CB 0.352 29.038 28.738 -0.087 0.000 1.260 106 Q HN 0.540 nan 8.270 nan 0.000 0.435 107 T N 2.752 117.244 114.554 -0.102 0.000 2.905 107 T HA 0.208 4.559 4.350 0.002 0.000 0.299 107 T C 0.862 175.533 174.700 -0.049 0.000 1.024 107 T CA 1.076 63.132 62.100 -0.073 0.000 1.151 107 T CB 0.081 68.912 68.868 -0.062 0.000 0.987 107 T HN 0.964 nan 8.240 nan 0.000 0.535 108 G N 2.544 111.323 108.800 -0.035 0.000 2.141 108 G HA2 -0.290 3.671 3.960 0.002 0.000 0.242 108 G HA3 -0.290 3.671 3.960 0.002 0.000 0.242 108 G C 0.708 175.588 174.900 -0.033 0.000 0.982 108 G CA 0.465 45.550 45.100 -0.026 0.000 0.662 108 G HN 1.034 nan 8.290 nan 0.000 0.527 109 T N -2.678 111.854 114.554 -0.037 0.000 3.054 109 T HA 0.500 4.851 4.350 0.002 0.000 0.255 109 T C 1.895 176.577 174.700 -0.030 0.000 1.035 109 T CA 1.293 63.367 62.100 -0.042 0.000 0.941 109 T CB 0.821 69.662 68.868 -0.045 0.000 1.026 109 T HN 2.112 nan 8.240 nan 0.000 0.533 110 G N 1.654 110.454 108.800 -0.000 0.000 2.135 110 G HA2 -0.217 3.744 3.960 0.002 0.000 0.183 110 G HA3 -0.217 3.744 3.960 0.002 0.000 0.183 110 G C 0.703 175.666 174.900 0.104 0.000 1.004 110 G CA 0.162 45.301 45.100 0.065 0.000 0.677 110 G HN 0.477 nan 8.290 nan 0.000 0.512 111 K N -0.381 120.052 120.400 0.056 0.000 2.002 111 K HA -0.059 4.262 4.320 0.002 0.000 0.209 111 K C 2.519 179.160 176.600 0.067 0.000 1.048 111 K CA 1.904 58.223 56.287 0.053 0.000 0.930 111 K CB -0.246 32.263 32.500 0.014 0.000 0.714 111 K HN 0.318 nan 8.250 nan 0.000 0.438 112 T N 0.806 115.402 114.554 0.070 0.000 2.904 112 T HA -0.092 4.259 4.350 0.002 0.000 0.267 112 T C 1.419 176.160 174.700 0.069 0.000 1.059 112 T CA 0.755 62.891 62.100 0.060 0.000 1.137 112 T CB -0.229 68.671 68.868 0.055 0.000 0.879 112 T HN 0.170 nan 8.240 nan 0.000 0.467 113 F N 2.004 121.948 119.950 -0.011 0.000 2.146 113 F HA -0.120 4.408 4.527 0.002 0.000 0.298 113 F C 2.378 178.165 175.800 -0.022 0.000 1.096 113 F CA 1.176 59.168 58.000 -0.013 0.000 1.275 113 F CB -0.492 38.498 39.000 -0.015 0.000 1.008 113 F HN 0.040 nan 8.300 nan 0.000 0.480 114 T N 0.698 115.320 114.554 0.114 0.000 2.732 114 T HA -0.125 4.226 4.350 0.002 0.000 0.261 114 T C 1.971 176.636 174.700 -0.058 0.000 1.040 114 T CA 1.499 63.612 62.100 0.022 0.000 1.145 114 T CB -0.123 68.788 68.868 0.071 0.000 0.866 114 T HN 0.097 nan 8.240 nan 0.000 0.427 115 M N 0.937 120.521 119.600 -0.026 0.000 2.175 115 M HA 0.083 4.564 4.480 0.002 0.000 0.264 115 M C 1.826 178.065 176.300 -0.102 0.000 1.063 115 M CA 1.468 56.740 55.300 -0.045 0.000 1.119 115 M CB -0.852 31.744 32.600 -0.007 0.000 1.377 115 M HN 0.346 nan 8.290 nan 0.000 0.415 116 E N -0.998 119.133 120.200 -0.115 0.000 2.378 116 E HA 0.399 4.750 4.350 0.002 0.000 0.200 116 E C 0.737 177.221 176.600 -0.192 0.000 0.882 116 E CA 0.376 56.693 56.400 -0.137 0.000 1.061 116 E CB 0.587 30.240 29.700 -0.079 0.000 1.049 116 E HN 0.441 nan 8.360 nan 0.000 0.494 117 G N 1.134 109.764 108.800 -0.284 0.000 2.710 117 G HA2 -0.164 3.797 3.960 0.002 0.000 0.668 117 G HA3 -0.164 3.797 3.960 0.002 0.000 0.668 117 G C -0.847 173.908 174.900 -0.242 0.000 1.320 117 G CA -0.379 44.431 45.100 -0.482 0.000 0.860 117 G HN 0.135 nan 8.290 nan 0.000 0.538 118 E N -0.623 119.453 120.200 -0.207 0.000 2.440 118 E HA 0.705 5.056 4.350 0.002 0.000 0.263 118 E C -0.399 176.217 176.600 0.028 0.000 0.938 118 E CA -1.251 55.147 56.400 -0.003 0.000 0.831 118 E CB 1.177 30.953 29.700 0.125 0.000 1.456 118 E HN 0.385 nan 8.360 nan 0.000 0.427 119 R N 0.449 120.998 120.500 0.082 0.000 2.428 119 R HA 0.412 4.753 4.340 0.002 0.000 0.294 119 R C -0.570 175.796 176.300 0.111 0.000 1.000 119 R CA -0.637 55.522 56.100 0.098 0.000 0.960 119 R CB 1.361 31.734 30.300 0.121 0.000 1.076 119 R HN 0.380 nan 8.270 nan 0.000 0.475 120 S N 4.838 120.619 115.700 0.136 0.000 2.510 120 S HA 0.165 4.635 4.470 0.002 0.000 0.279 120 S C -1.814 172.866 174.600 0.134 0.000 1.284 120 S CA -0.770 57.536 58.200 0.175 0.000 1.059 120 S CB 0.485 63.891 63.200 0.342 0.000 0.901 120 S HN 0.393 nan 8.310 nan 0.000 0.491 121 P HA 0.025 nan 4.420 nan 0.000 0.269 121 P C -0.059 177.262 177.300 0.034 0.000 1.211 121 P CA 0.113 63.252 63.100 0.064 0.000 0.781 121 P CB 0.160 31.893 31.700 0.056 0.000 0.877 122 N N 0.535 119.249 118.700 0.023 0.000 2.747 122 N HA -0.187 4.554 4.740 0.002 0.000 0.249 122 N C -0.528 174.972 175.510 -0.016 0.000 1.107 122 N CA 1.299 54.349 53.050 0.001 0.000 0.707 122 N CB -1.616 36.863 38.487 -0.014 0.000 1.054 122 N HN 0.592 nan 8.380 nan 0.000 0.555 123 E N -1.370 118.832 120.200 0.004 0.000 2.269 123 E HA -0.341 4.010 4.350 0.002 0.000 0.223 123 E C 0.656 177.216 176.600 -0.066 0.000 1.244 123 E CA 0.931 57.327 56.400 -0.007 0.000 0.713 123 E CB -0.854 28.844 29.700 -0.002 0.000 1.178 123 E HN 0.754 nan 8.360 nan 0.000 0.370 124 E N -0.503 119.628 120.200 -0.115 0.000 2.216 124 E HA -0.086 4.265 4.350 0.002 0.000 0.192 124 E C 0.040 176.322 176.600 -0.529 0.000 0.988 124 E CA 0.862 57.053 56.400 -0.348 0.000 0.834 124 E CB 0.368 29.805 29.700 -0.439 0.000 0.772 124 E HN 0.385 nan 8.360 nan 0.000 0.479 125 Y N -0.635 119.637 120.300 -0.047 0.000 2.638 125 Y HA 0.258 4.809 4.550 0.002 0.000 0.339 125 Y C 0.227 176.067 175.900 -0.100 0.000 1.084 125 Y CA -1.075 56.978 58.100 -0.079 0.000 1.068 125 Y CB 1.526 39.928 38.460 -0.096 0.000 1.294 125 Y HN -0.200 nan 8.280 nan 0.000 0.480 126 T N -1.965 112.611 114.554 0.037 0.000 2.874 126 T HA 0.035 4.386 4.350 0.002 0.000 0.281 126 T C 1.035 175.634 174.700 -0.168 0.000 0.994 126 T CA -0.719 61.329 62.100 -0.086 0.000 1.015 126 T CB 0.662 69.430 68.868 -0.165 0.000 1.028 126 T HN 0.948 nan 8.240 nan 0.000 0.523 127 W N 2.133 123.243 121.300 -0.316 0.000 2.342 127 W HA -0.162 4.499 4.660 0.002 0.000 0.297 127 W C 1.120 177.479 176.519 -0.267 0.000 1.213 127 W CA 1.608 58.727 57.345 -0.376 0.000 1.251 127 W CB -0.800 28.234 29.460 -0.710 0.000 1.136 127 W HN 0.929 nan 8.180 nan 0.000 0.526 128 E N 0.701 119.964 120.200 -1.561 0.000 2.516 128 E HA -0.090 4.261 4.350 0.002 0.000 0.199 128 E C 0.949 177.022 176.600 -0.878 0.000 1.069 128 E CA 0.950 56.390 56.400 -1.601 0.000 0.876 128 E CB -0.287 28.289 29.700 -1.873 0.000 0.843 128 E HN 0.491 nan 8.360 nan 0.000 0.530 129 E N 0.484 120.346 120.200 -0.563 0.000 2.641 129 E HA 0.032 4.383 4.350 0.002 0.000 0.224 129 E C -0.374 175.933 176.600 -0.489 0.000 0.951 129 E CA -0.301 55.846 56.400 -0.422 0.000 1.102 129 E CB 0.512 30.062 29.700 -0.250 0.000 1.091 129 E HN 0.114 nan 8.360 nan 0.000 0.507 130 D N 2.796 122.955 120.400 -0.402 0.000 2.382 130 D HA -0.010 4.631 4.640 0.002 0.000 0.259 130 D C -1.379 174.676 176.300 -0.408 0.000 1.224 130 D CA -1.448 52.298 54.000 -0.424 0.000 0.894 130 D CB 1.236 41.949 40.800 -0.145 0.000 1.127 130 D HN 0.010 nan 8.370 nan 0.000 0.487 131 P HA -0.049 nan 4.420 nan 0.000 0.230 131 P C 1.234 178.430 177.300 -0.174 0.000 1.158 131 P CA 0.430 63.349 63.100 -0.303 0.000 0.769 131 P CB 0.388 31.912 31.700 -0.294 0.000 0.807 132 L N -1.108 120.025 121.223 -0.148 0.000 2.611 132 L HA 0.253 4.594 4.340 0.002 0.000 0.229 132 L C 1.194 177.896 176.870 -0.280 0.000 1.137 132 L CA -0.515 54.250 54.840 -0.125 0.000 0.901 132 L CB -0.357 41.711 42.059 0.015 0.000 1.098 132 L HN -0.133 nan 8.230 nan 0.000 0.456 133 A N 0.348 123.035 122.820 -0.222 0.000 2.462 133 A HA 0.498 4.819 4.320 0.002 0.000 0.243 133 A C 0.719 178.149 177.584 -0.257 0.000 1.076 133 A CA 0.342 52.258 52.037 -0.201 0.000 0.773 133 A CB 0.227 19.140 19.000 -0.144 0.000 1.010 133 A HN 0.267 nan 8.150 nan 0.000 0.493 134 G N 0.032 108.686 108.800 -0.244 0.000 2.568 134 G HA2 0.443 4.404 3.960 0.002 0.000 0.293 134 G HA3 0.443 4.404 3.960 0.002 0.000 0.293 134 G C 0.919 175.730 174.900 -0.148 0.000 1.347 134 G CA -0.475 44.488 45.100 -0.229 0.000 1.039 134 G HN 0.635 nan 8.290 nan 0.000 0.523 135 I N -0.250 120.267 120.570 -0.089 0.000 2.151 135 I HA -0.243 3.928 4.170 0.002 0.000 0.243 135 I C 2.615 178.693 176.117 -0.064 0.000 1.080 135 I CA 1.198 62.494 61.300 -0.005 0.000 1.339 135 I CB -0.263 37.749 38.000 0.020 0.000 1.039 135 I HN 0.395 nan 8.210 nan 0.000 0.409 136 I N 0.928 121.404 120.570 -0.157 0.000 2.058 136 I HA -0.224 3.947 4.170 0.002 0.000 0.235 136 I C -0.218 175.799 176.117 -0.165 0.000 1.053 136 I CA 1.707 62.843 61.300 -0.273 0.000 1.313 136 I CB -2.042 35.640 38.000 -0.531 0.000 1.039 136 I HN 0.173 nan 8.210 nan 0.000 0.396 137 P HA -0.198 nan 4.420 nan 0.000 0.216 137 P C 1.463 178.843 177.300 0.133 0.000 1.153 137 P CA 1.802 64.951 63.100 0.083 0.000 0.858 137 P CB -0.226 31.569 31.700 0.158 0.000 0.789 138 R N -0.587 119.864 120.500 -0.081 0.000 2.073 138 R HA -0.062 4.279 4.340 0.002 0.000 0.234 138 R C 2.574 178.734 176.300 -0.233 0.000 1.134 138 R CA 2.051 57.974 56.100 -0.295 0.000 0.952 138 R CB -1.365 28.508 30.300 -0.713 0.000 0.850 138 R HN 0.222 nan 8.270 nan 0.000 0.433 139 T N 1.855 116.347 114.554 -0.104 0.000 2.684 139 T HA -0.131 4.220 4.350 0.002 0.000 0.267 139 T C 1.935 176.697 174.700 0.103 0.000 1.036 139 T CA 1.218 63.369 62.100 0.084 0.000 1.148 139 T CB -0.240 68.699 68.868 0.117 0.000 0.863 139 T HN 0.112 nan 8.240 nan 0.000 0.436 140 L N -0.041 121.263 121.223 0.135 0.000 1.989 140 L HA -0.177 4.164 4.340 0.002 0.000 0.211 140 L C 2.574 179.672 176.870 0.380 0.000 1.071 140 L CA 1.955 56.937 54.840 0.237 0.000 0.749 140 L CB -0.693 41.529 42.059 0.272 0.000 0.890 140 L HN 0.341 nan 8.230 nan 0.000 0.431 141 H N -0.473 118.798 119.070 0.335 0.000 2.319 141 H HA -0.209 4.348 4.556 0.002 0.000 0.297 141 H C 2.415 177.873 175.328 0.216 0.000 1.097 141 H CA 1.827 58.075 56.048 0.334 0.000 1.285 141 H CB 0.159 29.997 29.762 0.127 0.000 1.368 141 H HN 0.213 nan 8.280 nan 0.000 0.495 142 Q N 0.186 120.094 119.800 0.179 0.000 2.084 142 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 142 Q C 2.704 178.713 176.000 0.015 0.000 0.978 142 Q CA 1.407 57.269 55.803 0.098 0.000 0.844 142 Q CB -0.229 28.595 28.738 0.143 0.000 0.898 142 Q HN 0.613 nan 8.270 nan 0.000 0.426 143 I N -0.042 120.500 120.570 -0.047 0.000 2.248 143 I HA -0.284 3.887 4.170 0.002 0.000 0.248 143 I C 1.783 177.670 176.117 -0.383 0.000 1.107 143 I CA 1.173 62.322 61.300 -0.253 0.000 1.373 143 I CB -0.312 37.477 38.000 -0.352 0.000 1.055 143 I HN 0.070 nan 8.210 nan 0.000 0.418 144 F N 0.668 120.594 119.950 -0.039 0.000 2.259 144 F HA -0.105 4.423 4.527 0.001 0.000 0.298 144 F C 2.557 178.339 175.800 -0.030 0.000 1.088 144 F CA 0.924 58.941 58.000 0.028 0.000 1.358 144 F CB -0.330 38.706 39.000 0.058 0.000 1.040 144 F HN 0.005 nan 8.300 nan 0.000 0.505 145 E N 0.642 120.876 120.200 0.058 0.000 2.028 145 E HA -0.141 4.210 4.350 0.002 0.000 0.190 145 E C 2.120 178.718 176.600 -0.003 0.000 0.984 145 E CA 0.976 57.389 56.400 0.021 0.000 0.800 145 E CB -0.388 29.316 29.700 0.006 0.000 0.758 145 E HN 0.375 nan 8.360 nan 0.000 0.448 146 K N 0.464 120.835 120.400 -0.049 0.000 2.103 146 K HA -0.053 4.268 4.320 0.002 0.000 0.207 146 K C 1.836 178.365 176.600 -0.119 0.000 1.048 146 K CA 0.832 57.074 56.287 -0.075 0.000 0.930 146 K CB -0.046 32.399 32.500 -0.092 0.000 0.716 146 K HN 0.090 nan 8.250 nan 0.000 0.444 147 L N 0.509 121.597 121.223 -0.226 0.000 2.741 147 L HA 0.063 4.404 4.340 0.002 0.000 0.237 147 L C 1.898 178.792 176.870 0.041 0.000 1.178 147 L CA -0.123 54.556 54.840 -0.268 0.000 0.973 147 L CB 0.036 41.513 42.059 -0.969 0.000 1.255 147 L HN 0.132 nan 8.230 nan 0.000 0.498 148 T N 1.346 115.953 114.554 0.088 0.000 2.665 148 T HA -0.182 4.169 4.350 0.002 0.000 0.268 148 T C 0.776 175.569 174.700 0.156 0.000 1.035 148 T CA 2.289 64.491 62.100 0.170 0.000 1.151 148 T CB 0.006 68.939 68.868 0.109 0.000 0.862 148 T HN 0.658 nan 8.240 nan 0.000 0.438 149 D N -0.393 120.067 120.400 0.100 0.000 3.279 149 D HA 0.079 4.720 4.640 0.002 0.000 0.336 149 D C 0.285 176.621 176.300 0.060 0.000 1.512 149 D CA -0.409 53.642 54.000 0.086 0.000 0.754 149 D CB -1.323 39.517 40.800 0.067 0.000 1.278 149 D HN 0.426 nan 8.370 nan 0.000 0.553 150 N N 0.949 119.680 118.700 0.053 0.000 2.383 150 N HA 0.118 4.859 4.740 0.002 0.000 0.192 150 N C 1.475 177.009 175.510 0.040 0.000 1.141 150 N CA 0.639 53.708 53.050 0.032 0.000 0.851 150 N CB 0.073 38.564 38.487 0.007 0.000 0.976 150 N HN 0.422 nan 8.380 nan 0.000 0.465 151 G N -0.586 108.251 108.800 0.061 0.000 2.159 151 G HA2 -0.238 3.723 3.960 0.002 0.000 0.256 151 G HA3 -0.238 3.723 3.960 0.002 0.000 0.256 151 G C -0.249 174.694 174.900 0.072 0.000 0.977 151 G CA 0.503 45.639 45.100 0.060 0.000 0.652 151 G HN 0.440 nan 8.290 nan 0.000 0.531 152 T N 1.120 115.730 114.554 0.092 0.000 2.781 152 T HA 0.506 4.857 4.350 0.002 0.000 0.305 152 T C 0.039 174.876 174.700 0.228 0.000 1.001 152 T CA -0.274 61.892 62.100 0.110 0.000 0.950 152 T CB 1.689 70.590 68.868 0.054 0.000 0.955 152 T HN 0.374 nan 8.240 nan 0.000 0.471 153 E N 3.336 123.647 120.200 0.184 0.000 2.392 153 E HA 0.449 4.800 4.350 0.002 0.000 0.264 153 E C -0.573 176.196 176.600 0.282 0.000 1.024 153 E CA -0.135 56.376 56.400 0.185 0.000 0.903 153 E CB 0.230 29.981 29.700 0.085 0.000 0.963 153 E HN 0.556 nan 8.360 nan 0.000 0.432 154 F N 0.494 120.468 119.950 0.040 0.000 2.686 154 F HA 0.667 5.195 4.527 0.001 0.000 0.311 154 F C -1.144 174.690 175.800 0.056 0.000 1.128 154 F CA -0.926 57.097 58.000 0.038 0.000 0.946 154 F CB 1.067 40.066 39.000 -0.003 0.000 1.336 154 F HN 0.303 nan 8.300 nan 0.000 0.457 155 S N 1.248 117.040 115.700 0.153 0.000 2.541 155 S HA 0.855 5.325 4.470 0.002 0.000 0.280 155 S C -1.812 172.901 174.600 0.189 0.000 1.112 155 S CA -0.648 57.594 58.200 0.069 0.000 0.925 155 S CB 1.642 64.878 63.200 0.060 0.000 1.067 155 S HN 0.883 nan 8.310 nan 0.000 0.479 156 V N 2.753 122.746 119.914 0.131 0.000 2.555 156 V HA 0.622 4.743 4.120 0.002 0.000 0.302 156 V C -0.366 175.773 176.094 0.074 0.000 1.038 156 V CA -0.630 61.739 62.300 0.115 0.000 0.887 156 V CB 1.624 33.510 31.823 0.105 0.000 0.991 156 V HN 0.949 nan 8.190 nan 0.000 0.434 157 K N 2.880 123.320 120.400 0.067 0.000 2.427 157 K HA 0.777 5.098 4.320 0.002 0.000 0.252 157 K C -0.947 175.660 176.600 0.011 0.000 0.931 157 K CA -0.637 55.670 56.287 0.035 0.000 0.793 157 K CB 2.597 35.130 32.500 0.055 0.000 1.211 157 K HN 0.624 nan 8.250 nan 0.000 0.426 158 V N -1.666 118.227 119.914 -0.035 0.000 3.103 158 V HA 0.803 4.924 4.120 0.002 0.000 0.318 158 V C -0.455 175.481 176.094 -0.263 0.000 1.114 158 V CA -0.563 61.649 62.300 -0.147 0.000 1.020 158 V CB 1.980 33.709 31.823 -0.156 0.000 1.085 158 V HN 0.652 nan 8.190 nan 0.000 0.446 159 S N 1.491 116.906 115.700 -0.476 0.000 2.543 159 S HA 0.656 5.127 4.470 0.002 0.000 0.273 159 S C -1.509 172.791 174.600 -0.499 0.000 1.152 159 S CA -0.358 57.622 58.200 -0.366 0.000 0.910 159 S CB 1.601 64.692 63.200 -0.182 0.000 1.105 159 S HN 1.026 nan 8.310 nan 0.000 0.465 160 L N 3.995 125.028 121.223 -0.316 0.000 2.384 160 L HA 0.645 4.986 4.340 0.002 0.000 0.261 160 L C -1.434 175.422 176.870 -0.022 0.000 1.024 160 L CA -0.556 54.174 54.840 -0.183 0.000 0.899 160 L CB 0.831 42.812 42.059 -0.130 0.000 1.243 160 L HN 0.629 nan 8.230 nan 0.000 0.449 161 L N 4.174 125.405 121.223 0.014 0.000 2.272 161 L HA 0.599 4.940 4.340 0.002 0.000 0.289 161 L C -0.533 176.418 176.870 0.136 0.000 1.032 161 L CA 0.273 55.156 54.840 0.071 0.000 0.810 161 L CB 1.140 43.224 42.059 0.041 0.000 1.205 161 L HN 0.591 nan 8.230 nan 0.000 0.422 162 E N 5.854 126.184 120.200 0.217 0.000 2.256 162 E HA 0.535 4.886 4.350 0.002 0.000 0.267 162 E C -1.174 175.638 176.600 0.353 0.000 0.892 162 E CA -0.744 55.826 56.400 0.282 0.000 0.775 162 E CB 2.649 32.555 29.700 0.343 0.000 1.207 162 E HN 0.522 nan 8.360 nan 0.000 0.420 163 I N 2.106 122.869 120.570 0.323 0.000 2.433 163 I HA 0.369 4.540 4.170 0.002 0.000 0.292 163 I C -1.233 175.102 176.117 0.364 0.000 1.001 163 I CA -1.020 60.478 61.300 0.331 0.000 1.119 163 I CB 1.111 39.267 38.000 0.261 0.000 1.289 163 I HN 0.508 nan 8.210 nan 0.000 0.438 164 Y N 6.212 126.705 120.300 0.321 0.000 2.361 164 Y HA 0.282 4.833 4.550 0.002 0.000 0.328 164 Y C 0.275 176.324 175.900 0.248 0.000 1.044 164 Y CA -1.005 57.243 58.100 0.247 0.000 1.085 164 Y CB 1.227 39.891 38.460 0.341 0.000 1.194 164 Y HN 0.734 nan 8.280 nan 0.000 0.438 165 N N 4.098 122.570 118.700 -0.381 0.000 2.705 165 N HA -0.221 4.520 4.740 0.002 0.000 0.255 165 N C -0.280 175.239 175.510 0.015 0.000 1.008 165 N CA 1.568 54.505 53.050 -0.189 0.000 0.742 165 N CB -0.539 37.883 38.487 -0.110 0.000 0.906 165 N HN 0.802 nan 8.380 nan 0.000 0.541 166 E N -2.178 118.038 120.200 0.027 0.000 2.971 166 E HA -0.273 4.078 4.350 0.002 0.000 0.271 166 E C -0.714 175.899 176.600 0.022 0.000 1.053 166 E CA 1.582 58.003 56.400 0.035 0.000 0.817 166 E CB -1.381 28.326 29.700 0.012 0.000 1.410 166 E HN 0.844 nan 8.360 nan 0.000 0.445 167 E N -0.215 120.020 120.200 0.058 0.000 2.195 167 E HA 0.549 4.900 4.350 0.002 0.000 0.271 167 E C 0.207 176.663 176.600 -0.239 0.000 0.923 167 E CA -0.727 55.613 56.400 -0.099 0.000 0.790 167 E CB 1.423 31.076 29.700 -0.079 0.000 1.155 167 E HN 0.002 nan 8.360 nan 0.000 0.402 168 L N 2.722 123.704 121.223 -0.401 0.000 2.334 168 L HA 0.538 4.879 4.340 0.002 0.000 0.277 168 L C -0.637 175.839 176.870 -0.658 0.000 1.075 168 L CA -0.457 54.189 54.840 -0.323 0.000 0.804 168 L CB 0.347 42.309 42.059 -0.162 0.000 1.174 168 L HN 0.449 nan 8.230 nan 0.000 0.438 169 F N -0.258 119.747 119.950 0.093 0.000 2.613 169 F HA 0.350 4.878 4.527 0.002 0.000 0.314 169 F C -0.345 175.485 175.800 0.051 0.000 1.075 169 F CA -0.884 57.158 58.000 0.071 0.000 0.945 169 F CB 1.870 40.925 39.000 0.093 0.000 1.310 169 F HN 0.310 nan 8.300 nan 0.000 0.467 170 D N 2.206 122.737 120.400 0.219 0.000 2.414 170 D HA 0.283 4.924 4.640 0.002 0.000 0.232 170 D C -0.239 176.115 176.300 0.091 0.000 1.070 170 D CA -0.155 53.910 54.000 0.108 0.000 0.839 170 D CB 1.292 42.127 40.800 0.058 0.000 1.079 170 D HN 0.365 nan 8.370 nan 0.000 0.521 171 L N 4.416 125.682 121.223 0.071 0.000 2.728 171 L HA 0.217 4.558 4.340 0.002 0.000 0.235 171 L C 1.112 177.982 176.870 0.000 0.000 1.197 171 L CA 0.315 55.176 54.840 0.035 0.000 0.992 171 L CB -0.127 41.969 42.059 0.063 0.000 1.263 171 L HN 0.548 nan 8.230 nan 0.000 0.484 172 L N -1.337 119.878 121.223 -0.014 0.000 2.993 172 L HA 0.176 4.517 4.340 0.002 0.000 0.264 172 L C 0.854 177.708 176.870 -0.026 0.000 1.154 172 L CA 0.058 54.877 54.840 -0.035 0.000 0.972 172 L CB 0.715 42.728 42.059 -0.076 0.000 1.373 172 L HN 0.270 nan 8.230 nan 0.000 0.564 173 N N 3.132 121.825 118.700 -0.012 0.000 2.399 173 N HA 0.077 4.818 4.740 0.002 0.000 0.259 173 N C -1.603 173.902 175.510 -0.009 0.000 1.160 173 N CA -1.127 51.919 53.050 -0.007 0.000 0.946 173 N CB 1.212 39.702 38.487 0.005 0.000 1.156 173 N HN -0.021 nan 8.380 nan 0.000 0.489 174 P HA 0.020 nan 4.420 nan 0.000 0.241 174 P C 0.453 177.746 177.300 -0.011 0.000 1.191 174 P CA 0.502 63.592 63.100 -0.016 0.000 0.771 174 P CB 0.515 32.205 31.700 -0.017 0.000 0.929 175 S N -0.124 115.573 115.700 -0.006 0.000 2.388 175 S HA 0.012 4.483 4.470 0.002 0.000 0.223 175 S C 1.430 176.029 174.600 -0.001 0.000 1.034 175 S CA 0.679 58.877 58.200 -0.003 0.000 0.963 175 S CB -0.246 62.954 63.200 -0.000 0.000 0.827 175 S HN 0.411 nan 8.310 nan 0.000 0.481 176 S N 1.784 117.485 115.700 0.003 0.000 2.718 176 S HA 0.573 5.044 4.470 0.002 0.000 0.292 176 S C -0.982 173.620 174.600 0.003 0.000 1.125 176 S CA -0.783 57.422 58.200 0.008 0.000 1.013 176 S CB 0.879 64.091 63.200 0.020 0.000 1.192 176 S HN 0.339 nan 8.310 nan 0.000 0.535 177 D N -1.179 119.226 120.400 0.008 0.000 2.423 177 D HA 0.291 4.932 4.640 0.002 0.000 0.235 177 D C 1.026 177.333 176.300 0.012 0.000 1.011 177 D CA -0.777 53.218 54.000 -0.009 0.000 0.963 177 D CB 0.886 41.672 40.800 -0.023 0.000 1.349 177 D HN 0.723 nan 8.370 nan 0.000 0.508 178 V N -0.976 118.911 119.914 -0.046 0.000 3.559 178 V HA -0.008 4.113 4.120 0.002 0.000 0.272 178 V C 0.948 177.024 176.094 -0.030 0.000 1.235 178 V CA 1.435 63.687 62.300 -0.079 0.000 1.192 178 V CB -1.689 29.946 31.823 -0.314 0.000 0.930 178 V HN 0.579 nan 8.190 nan 0.000 0.492 179 S N -1.510 114.231 115.700 0.068 0.000 2.523 179 S HA 0.278 4.749 4.470 0.002 0.000 0.217 179 S C 0.504 175.236 174.600 0.219 0.000 0.996 179 S CA -0.285 57.998 58.200 0.137 0.000 0.921 179 S CB -0.154 63.069 63.200 0.039 0.000 0.829 179 S HN 0.695 nan 8.310 nan 0.000 0.495 180 E N 2.481 122.792 120.200 0.186 0.000 2.044 180 E HA 0.251 4.602 4.350 0.002 0.000 0.282 180 E C -0.653 175.979 176.600 0.053 0.000 1.031 180 E CA -0.399 56.064 56.400 0.105 0.000 0.824 180 E CB 0.685 30.423 29.700 0.063 0.000 1.076 180 E HN 0.409 nan 8.360 nan 0.000 0.395 181 R N 4.025 124.484 120.500 -0.067 0.000 2.242 181 R HA 0.228 4.569 4.340 0.002 0.000 0.334 181 R C 0.120 176.310 176.300 -0.184 0.000 1.071 181 R CA -0.360 55.560 56.100 -0.301 0.000 0.922 181 R CB 0.254 30.356 30.300 -0.329 0.000 1.023 181 R HN 0.329 nan 8.270 nan 0.000 0.458 182 L N 2.417 123.534 121.223 -0.177 0.000 2.482 182 L HA -0.003 4.338 4.340 0.002 0.000 0.273 182 L C 0.691 177.492 176.870 -0.115 0.000 1.228 182 L CA 0.215 55.001 54.840 -0.090 0.000 0.827 182 L CB -0.011 42.013 42.059 -0.058 0.000 1.099 182 L HN 0.464 nan 8.230 nan 0.000 0.494 183 Q N 1.373 121.131 119.800 -0.071 0.000 2.266 183 Q HA 0.587 4.928 4.340 0.002 0.000 0.261 183 Q C -0.757 175.056 176.000 -0.312 0.000 0.985 183 Q CA -0.481 55.198 55.803 -0.206 0.000 0.873 183 Q CB 2.656 31.323 28.738 -0.118 0.000 1.306 183 Q HN 0.499 nan 8.270 nan 0.000 0.447 184 M N 2.395 121.650 119.600 -0.575 0.000 2.456 184 M HA 0.625 5.106 4.480 0.002 0.000 0.324 184 M C -1.850 173.979 176.300 -0.785 0.000 1.124 184 M CA -0.466 54.573 55.300 -0.436 0.000 0.959 184 M CB 1.074 33.541 32.600 -0.221 0.000 1.692 184 M HN 0.601 nan 8.290 nan 0.000 0.444 185 F N 0.396 120.343 119.950 -0.005 0.000 2.645 185 F HA 0.449 4.977 4.527 0.002 0.000 0.310 185 F C -0.304 175.495 175.800 -0.002 0.000 1.102 185 F CA -1.107 56.892 58.000 -0.002 0.000 0.952 185 F CB 1.042 40.040 39.000 -0.003 0.000 1.326 185 F HN 0.445 nan 8.300 nan 0.000 0.456 186 D N 0.528 121.038 120.400 0.183 0.000 2.368 186 D HA 0.044 4.685 4.640 0.002 0.000 0.240 186 D C -0.875 175.485 176.300 0.099 0.000 1.169 186 D CA 0.378 54.439 54.000 0.102 0.000 0.906 186 D CB 0.931 41.776 40.800 0.075 0.000 1.187 186 D HN 0.406 nan 8.370 nan 0.000 0.435 187 D N 0.451 120.885 120.400 0.057 0.000 2.412 187 D HA 0.194 4.835 4.640 0.002 0.000 0.224 187 D C -1.810 174.504 176.300 0.024 0.000 1.093 187 D CA -2.293 51.731 54.000 0.039 0.000 0.850 187 D CB 1.684 42.501 40.800 0.029 0.000 1.046 187 D HN -0.126 nan 8.370 nan 0.000 0.507 188 P HA -0.187 nan 4.420 nan 0.000 0.217 188 P C 1.109 178.413 177.300 0.007 0.000 1.158 188 P CA 1.364 64.471 63.100 0.010 0.000 0.887 188 P CB 0.253 31.953 31.700 0.001 0.000 0.792 189 R N -0.700 119.802 120.500 0.004 0.000 2.170 189 R HA -0.127 4.214 4.340 0.002 0.000 0.242 189 R C -0.027 176.275 176.300 0.002 0.000 1.145 189 R CA 1.493 57.594 56.100 0.002 0.000 0.984 189 R CB -0.912 29.389 30.300 0.002 0.000 0.869 189 R HN 0.475 nan 8.270 nan 0.000 0.455 190 N N -1.647 117.055 118.700 0.003 0.000 3.547 190 N HA 0.046 4.787 4.740 0.002 0.000 0.203 190 N C -0.459 175.050 175.510 -0.002 0.000 1.410 190 N CA -0.444 52.606 53.050 -0.001 0.000 0.811 190 N CB 0.662 39.146 38.487 -0.005 0.000 1.665 190 N HN -0.342 nan 8.380 nan 0.000 0.686 191 K N 0.693 121.094 120.400 0.002 0.000 2.318 191 K HA -0.246 4.075 4.320 0.002 0.000 0.204 191 K C 1.424 178.013 176.600 -0.019 0.000 1.044 191 K CA 1.063 57.351 56.287 0.002 0.000 0.932 191 K CB -0.039 32.467 32.500 0.009 0.000 0.734 191 K HN 0.680 nan 8.250 nan 0.000 0.473 192 R N 0.545 121.025 120.500 -0.034 0.000 2.241 192 R HA -0.067 4.274 4.340 0.002 0.000 0.224 192 R C 1.042 177.301 176.300 -0.069 0.000 1.101 192 R CA 1.051 57.108 56.100 -0.072 0.000 0.995 192 R CB 0.028 30.288 30.300 -0.067 0.000 0.870 192 R HN 0.199 nan 8.270 nan 0.000 0.463 193 G N -0.814 107.966 108.800 -0.033 0.000 2.753 193 G HA2 0.512 4.473 3.960 0.002 0.000 0.285 193 G HA3 0.512 4.473 3.960 0.002 0.000 0.285 193 G C -1.487 173.413 174.900 -0.000 0.000 1.344 193 G CA -0.484 44.604 45.100 -0.020 0.000 1.050 193 G HN 0.068 nan 8.290 nan 0.000 0.532 194 V N -0.817 119.105 119.914 0.014 0.000 3.188 194 V HA 0.599 4.720 4.120 0.002 0.000 0.305 194 V C -1.523 174.604 176.094 0.055 0.000 1.232 194 V CA -0.911 61.411 62.300 0.037 0.000 1.043 194 V CB 2.267 34.104 31.823 0.023 0.000 1.068 194 V HN 0.546 nan 8.190 nan 0.000 0.439 195 I N 4.765 125.396 120.570 0.101 0.000 2.410 195 I HA 0.451 4.622 4.170 0.002 0.000 0.286 195 I C -0.738 175.477 176.117 0.164 0.000 1.009 195 I CA -0.327 61.046 61.300 0.122 0.000 1.111 195 I CB 1.481 39.563 38.000 0.135 0.000 1.262 195 I HN 0.424 nan 8.210 nan 0.000 0.443 196 I N 6.356 126.986 120.570 0.100 0.000 2.291 196 I HA 0.193 4.364 4.170 0.002 0.000 0.290 196 I C 0.706 176.886 176.117 0.104 0.000 1.050 196 I CA -0.244 61.106 61.300 0.083 0.000 1.245 196 I CB 0.484 38.503 38.000 0.032 0.000 1.405 196 I HN 0.389 nan 8.210 nan 0.000 0.478 197 K N 5.240 125.747 120.400 0.179 0.000 2.379 197 K HA 0.403 4.724 4.320 0.002 0.000 0.284 197 K C 1.134 177.786 176.600 0.088 0.000 1.044 197 K CA 0.829 57.209 56.287 0.155 0.000 0.974 197 K CB 0.260 32.926 32.500 0.276 0.000 0.962 197 K HN 0.858 nan 8.250 nan 0.000 0.474 198 G N 3.115 111.947 108.800 0.054 0.000 2.234 198 G HA2 -0.249 3.712 3.960 0.002 0.000 0.235 198 G HA3 -0.249 3.712 3.960 0.002 0.000 0.235 198 G C -0.270 174.644 174.900 0.023 0.000 0.997 198 G CA 0.001 45.121 45.100 0.034 0.000 0.623 198 G HN 0.572 nan 8.290 nan 0.000 0.514 199 L N 2.704 123.940 121.223 0.022 0.000 2.500 199 L HA 0.482 4.823 4.340 0.002 0.000 0.272 199 L C 0.423 177.292 176.870 -0.000 0.000 1.149 199 L CA -0.562 54.283 54.840 0.009 0.000 0.897 199 L CB 0.233 42.296 42.059 0.007 0.000 1.178 199 L HN 0.217 nan 8.230 nan 0.000 0.473 200 E N 4.908 125.103 120.200 -0.008 0.000 2.383 200 E HA 0.177 4.528 4.350 0.002 0.000 0.264 200 E C -0.590 175.991 176.600 -0.032 0.000 1.050 200 E CA 0.038 56.429 56.400 -0.015 0.000 0.896 200 E CB 0.561 30.252 29.700 -0.015 0.000 0.982 200 E HN 0.540 nan 8.360 nan 0.000 0.424 201 E N 1.975 122.160 120.200 -0.024 0.000 2.182 201 E HA 0.304 4.655 4.350 0.002 0.000 0.258 201 E C -0.620 175.964 176.600 -0.026 0.000 0.879 201 E CA -0.655 55.727 56.400 -0.031 0.000 0.754 201 E CB 1.079 30.775 29.700 -0.007 0.000 1.162 201 E HN 0.197 nan 8.360 nan 0.000 0.419 202 I N 2.484 123.029 120.570 -0.043 0.000 2.312 202 I HA 0.060 4.231 4.170 0.002 0.000 0.291 202 I C 0.536 176.632 176.117 -0.036 0.000 1.031 202 I CA -0.004 61.278 61.300 -0.029 0.000 1.293 202 I CB 1.153 39.136 38.000 -0.029 0.000 1.403 202 I HN 0.314 nan 8.210 nan 0.000 0.484 203 T N 5.916 120.433 114.554 -0.061 0.000 2.870 203 T HA 0.272 4.623 4.350 0.002 0.000 0.300 203 T C 0.105 174.642 174.700 -0.271 0.000 0.989 203 T CA -0.258 61.741 62.100 -0.168 0.000 1.139 203 T CB 0.489 69.212 68.868 -0.242 0.000 0.920 203 T HN 0.242 nan 8.240 nan 0.000 0.537 204 V N 5.371 125.189 119.914 -0.160 0.000 2.311 204 V HA 0.177 4.298 4.120 0.002 0.000 0.275 204 V C 1.047 177.134 176.094 -0.011 0.000 1.022 204 V CA -0.671 61.623 62.300 -0.009 0.000 0.830 204 V CB 0.625 32.604 31.823 0.259 0.000 1.012 204 V HN 0.941 nan 8.190 nan 0.000 0.452 205 H N 3.694 122.833 119.070 0.114 0.000 2.462 205 H HA 0.046 4.603 4.556 0.002 0.000 0.292 205 H C 0.668 175.982 175.328 -0.023 0.000 1.049 205 H CA 1.289 57.372 56.048 0.057 0.000 1.334 205 H CB 0.437 30.199 29.762 0.000 0.000 1.404 205 H HN 0.824 nan 8.280 nan 0.000 0.544 206 N N -0.788 117.808 118.700 -0.174 0.000 3.106 206 N HA 0.029 4.770 4.740 0.002 0.000 0.253 206 N C 0.417 175.266 175.510 -1.101 0.000 1.506 206 N CA -0.763 51.880 53.050 -0.678 0.000 0.876 206 N CB 0.918 39.249 38.487 -0.260 0.000 1.452 206 N HN -0.094 nan 8.380 nan 0.000 0.542 207 K N -1.536 118.224 120.400 -1.067 0.000 2.288 207 K HA 0.020 4.341 4.320 0.002 0.000 0.201 207 K C -0.370 176.254 176.600 0.040 0.000 1.048 207 K CA 1.095 57.113 56.287 -0.447 0.000 0.956 207 K CB -0.164 32.239 32.500 -0.162 0.000 0.746 207 K HN 0.397 nan 8.250 nan 0.000 0.461 208 D N 1.694 122.080 120.400 -0.024 0.000 2.336 208 D HA -0.008 4.633 4.640 0.002 0.000 0.229 208 D C 0.666 176.995 176.300 0.048 0.000 1.061 208 D CA 0.540 54.601 54.000 0.101 0.000 0.875 208 D CB 0.423 41.266 40.800 0.072 0.000 0.904 208 D HN 0.471 nan 8.370 nan 0.000 0.525 209 E N -0.425 119.771 120.200 -0.006 0.000 2.465 209 E HA -0.020 4.331 4.350 0.002 0.000 0.209 209 E C 2.199 178.774 176.600 -0.042 0.000 0.951 209 E CA -0.002 56.398 56.400 0.000 0.000 0.997 209 E CB 0.797 30.521 29.700 0.040 0.000 1.025 209 E HN 0.124 nan 8.360 nan 0.000 0.500 210 V N 0.037 119.905 119.914 -0.077 0.000 2.343 210 V HA -0.283 3.838 4.120 0.002 0.000 0.247 210 V C 2.146 178.049 176.094 -0.319 0.000 1.051 210 V CA 1.521 63.732 62.300 -0.149 0.000 1.036 210 V CB -0.726 31.027 31.823 -0.117 0.000 0.654 210 V HN 0.192 nan 8.190 nan 0.000 0.451 211 Y N 1.393 121.248 120.300 -0.741 0.000 2.128 211 Y HA -0.224 4.327 4.550 0.002 0.000 0.284 211 Y C 2.891 178.602 175.900 -0.316 0.000 1.154 211 Y CA 2.494 60.168 58.100 -0.710 0.000 1.149 211 Y CB -0.601 37.309 38.460 -0.917 0.000 0.976 211 Y HN 0.453 nan 8.280 nan 0.000 0.505 212 Q N -0.140 119.525 119.800 -0.224 0.000 2.124 212 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 212 Q C 2.142 178.036 176.000 -0.177 0.000 0.977 212 Q CA 2.066 57.755 55.803 -0.190 0.000 0.850 212 Q CB -0.258 28.435 28.738 -0.074 0.000 0.901 212 Q HN 0.632 nan 8.270 nan 0.000 0.429 213 I N 0.247 120.736 120.570 -0.134 0.000 2.315 213 I HA -0.276 3.895 4.170 0.002 0.000 0.248 213 I C 2.059 178.126 176.117 -0.083 0.000 1.117 213 I CA 0.772 62.027 61.300 -0.075 0.000 1.404 213 I CB -0.216 37.775 38.000 -0.015 0.000 1.071 213 I HN 0.263 nan 8.210 nan 0.000 0.419 214 L N 0.381 121.517 121.223 -0.146 0.000 2.093 214 L HA -0.163 4.178 4.340 0.002 0.000 0.208 214 L C 2.514 179.257 176.870 -0.212 0.000 1.085 214 L CA 1.348 56.108 54.840 -0.134 0.000 0.755 214 L CB -0.625 41.316 42.059 -0.197 0.000 0.904 214 L HN 0.257 nan 8.230 nan 0.000 0.435 215 E N 0.487 120.467 120.200 -0.366 0.000 2.085 215 E HA -0.252 4.099 4.350 0.002 0.000 0.194 215 E C 2.170 178.670 176.600 -0.167 0.000 0.994 215 E CA 1.248 57.455 56.400 -0.320 0.000 0.801 215 E CB -0.044 29.427 29.700 -0.381 0.000 0.743 215 E HN 0.431 nan 8.360 nan 0.000 0.453 216 K N 0.160 120.480 120.400 -0.133 0.000 2.032 216 K HA -0.134 4.187 4.320 0.002 0.000 0.209 216 K C 2.272 178.835 176.600 -0.061 0.000 1.048 216 K CA 1.282 57.520 56.287 -0.083 0.000 0.927 216 K CB -0.364 32.097 32.500 -0.065 0.000 0.712 216 K HN 0.168 nan 8.250 nan 0.000 0.441 217 G N 0.952 109.725 108.800 -0.044 0.000 2.418 217 G HA2 -0.275 3.686 3.960 0.002 0.000 0.217 217 G HA3 -0.275 3.686 3.960 0.002 0.000 0.217 217 G C 1.626 176.514 174.900 -0.019 0.000 1.158 217 G CA 0.965 46.058 45.100 -0.012 0.000 0.771 217 G HN 0.364 nan 8.290 nan 0.000 0.545 218 A N 1.266 124.064 122.820 -0.037 0.000 1.917 218 A HA 0.125 4.446 4.320 0.002 0.000 0.219 218 A C 2.823 180.379 177.584 -0.047 0.000 1.182 218 A CA 2.545 54.559 52.037 -0.038 0.000 0.633 218 A CB -0.848 18.112 19.000 -0.067 0.000 0.819 218 A HN 0.862 nan 8.150 nan 0.000 0.448 219 A N -0.264 122.519 122.820 -0.061 0.000 1.902 219 A HA -0.162 4.159 4.320 0.002 0.000 0.217 219 A C 2.117 179.656 177.584 -0.075 0.000 1.181 219 A CA 1.751 53.750 52.037 -0.063 0.000 0.623 219 A CB -0.419 18.543 19.000 -0.063 0.000 0.818 219 A HN 0.565 nan 8.150 nan 0.000 0.443 220 K N -0.733 119.622 120.400 -0.076 0.000 2.057 220 K HA -0.099 4.222 4.320 0.002 0.000 0.206 220 K C 2.248 178.754 176.600 -0.158 0.000 1.050 220 K CA 0.964 57.187 56.287 -0.106 0.000 0.935 220 K CB -0.231 32.221 32.500 -0.081 0.000 0.715 220 K HN 0.289 nan 8.250 nan 0.000 0.439 221 R N 0.664 121.101 120.500 -0.105 0.000 2.094 221 R HA -0.131 4.210 4.340 0.002 0.000 0.239 221 R C 2.388 178.598 176.300 -0.150 0.000 1.137 221 R CA 1.861 57.902 56.100 -0.098 0.000 0.943 221 R CB -1.131 29.179 30.300 0.017 0.000 0.850 221 R HN 0.271 nan 8.270 nan 0.000 0.433 222 T N 0.442 114.937 114.554 -0.098 0.000 2.624 222 T HA -0.218 4.133 4.350 0.002 0.000 0.268 222 T C 1.998 176.615 174.700 -0.138 0.000 1.041 222 T CA 2.489 64.534 62.100 -0.091 0.000 1.159 222 T CB -0.546 68.282 68.868 -0.066 0.000 0.863 222 T HN 0.592 nan 8.240 nan 0.000 0.434 223 T N 0.934 115.390 114.554 -0.163 0.000 2.777 223 T HA 0.064 4.415 4.350 0.002 0.000 0.266 223 T C 2.236 176.763 174.700 -0.288 0.000 1.040 223 T CA 1.360 63.350 62.100 -0.183 0.000 1.141 223 T CB -0.563 68.211 68.868 -0.157 0.000 0.868 223 T HN 0.333 nan 8.240 nan 0.000 0.444 224 A N 1.995 124.554 122.820 -0.436 0.000 1.892 224 A HA 0.196 4.517 4.320 0.002 0.000 0.218 224 A C 2.883 180.057 177.584 -0.684 0.000 1.188 224 A CA 2.341 53.907 52.037 -0.786 0.000 0.631 224 A CB -1.563 16.629 19.000 -1.347 0.000 0.822 224 A HN 0.902 nan 8.150 nan 0.000 0.447 225 A N -1.317 121.249 122.820 -0.424 0.000 1.972 225 A HA -0.074 4.247 4.320 0.002 0.000 0.219 225 A C 2.265 179.759 177.584 -0.150 0.000 1.169 225 A CA 2.256 54.193 52.037 -0.167 0.000 0.635 225 A CB -1.161 17.812 19.000 -0.045 0.000 0.810 225 A HN 0.454 nan 8.150 nan 0.000 0.446 226 T N 0.237 114.690 114.554 -0.168 0.000 2.777 226 T HA -0.049 4.302 4.350 0.002 0.000 0.266 226 T C 1.657 176.277 174.700 -0.132 0.000 1.040 226 T CA 1.261 63.287 62.100 -0.122 0.000 1.141 226 T CB -0.146 68.656 68.868 -0.110 0.000 0.868 226 T HN 0.239 nan 8.240 nan 0.000 0.444 227 L N -0.372 120.734 121.223 -0.195 0.000 2.209 227 L HA 0.337 4.678 4.340 0.002 0.000 0.207 227 L C 0.831 177.585 176.870 -0.193 0.000 1.094 227 L CA 1.050 55.781 54.840 -0.182 0.000 0.790 227 L CB -0.771 41.159 42.059 -0.215 0.000 0.932 227 L HN 0.349 nan 8.230 nan 0.000 0.447 228 M N 0.499 119.926 119.600 -0.288 0.000 2.243 228 M HA 0.263 4.744 4.480 0.002 0.000 0.324 228 M C -0.320 175.900 176.300 -0.134 0.000 1.031 228 M CA -0.626 54.489 55.300 -0.309 0.000 0.949 228 M CB 1.505 33.623 32.600 -0.803 0.000 1.615 228 M HN -0.074 nan 8.290 nan 0.000 0.430 229 N N 2.582 121.295 118.700 0.022 0.000 2.294 229 N HA 0.085 4.826 4.740 0.002 0.000 0.263 229 N C 0.555 176.165 175.510 0.167 0.000 1.281 229 N CA 0.739 53.850 53.050 0.101 0.000 0.846 229 N CB 0.400 38.967 38.487 0.134 0.000 1.061 229 N HN 0.944 nan 8.380 nan 0.000 0.478 230 A N 1.863 124.745 122.820 0.103 0.000 2.704 230 A HA -0.294 4.027 4.320 0.002 0.000 0.299 230 A C 1.260 178.928 177.584 0.140 0.000 1.507 230 A CA 1.120 53.216 52.037 0.098 0.000 0.776 230 A CB -2.462 16.584 19.000 0.076 0.000 1.027 230 A HN 0.826 nan 8.150 nan 0.000 0.475 231 Y N 1.258 121.556 120.300 -0.003 0.000 2.193 231 Y HA -0.283 4.268 4.550 0.002 0.000 0.285 231 Y C 2.562 178.474 175.900 0.020 0.000 1.166 231 Y CA 3.055 61.123 58.100 -0.052 0.000 1.181 231 Y CB -0.186 38.103 38.460 -0.285 0.000 0.976 231 Y HN 0.932 nan 8.280 nan 0.000 0.520 232 S N -1.533 114.155 115.700 -0.021 0.000 2.461 232 S HA -0.120 4.351 4.470 0.002 0.000 0.228 232 S C 1.924 176.458 174.600 -0.110 0.000 1.005 232 S CA 0.907 59.063 58.200 -0.074 0.000 0.942 232 S CB -0.708 62.509 63.200 0.029 0.000 0.776 232 S HN 0.532 nan 8.310 nan 0.000 0.514 233 S N 0.332 115.980 115.700 -0.085 0.000 2.502 233 S HA 0.316 4.787 4.470 0.002 0.000 0.215 233 S C 1.679 176.191 174.600 -0.146 0.000 1.009 233 S CA -0.384 57.758 58.200 -0.097 0.000 0.908 233 S CB -0.167 62.996 63.200 -0.060 0.000 0.801 233 S HN 0.424 nan 8.310 nan 0.000 0.505 234 R N 1.888 122.307 120.500 -0.134 0.000 2.362 234 R HA 0.311 4.652 4.340 0.002 0.000 0.227 234 R C 0.235 176.352 176.300 -0.305 0.000 0.905 234 R CA 0.435 56.428 56.100 -0.179 0.000 1.067 234 R CB 0.587 30.849 30.300 -0.064 0.000 1.078 234 R HN 0.586 nan 8.270 nan 0.000 0.516 235 S N -0.883 114.611 115.700 -0.344 0.000 2.621 235 S HA 0.398 4.869 4.470 0.002 0.000 0.302 235 S C -0.689 173.665 174.600 -0.409 0.000 1.093 235 S CA -0.919 57.055 58.200 -0.375 0.000 1.017 235 S CB 1.453 64.340 63.200 -0.521 0.000 1.077 235 S HN 0.103 nan 8.310 nan 0.000 0.517 236 H N 1.211 120.274 119.070 -0.011 0.000 2.459 236 H HA 0.601 5.157 4.556 0.002 0.000 0.332 236 H C -0.320 175.048 175.328 0.066 0.000 1.094 236 H CA -0.461 55.609 56.048 0.036 0.000 1.224 236 H CB 1.675 31.479 29.762 0.071 0.000 1.449 236 H HN 0.827 nan 8.280 nan 0.000 0.484 237 S N 1.739 117.546 115.700 0.179 0.000 2.502 237 S HA 0.486 4.957 4.470 0.002 0.000 0.304 237 S C -0.506 174.185 174.600 0.152 0.000 1.097 237 S CA -0.815 57.482 58.200 0.161 0.000 1.045 237 S CB 1.578 64.864 63.200 0.142 0.000 1.019 237 S HN 0.265 nan 8.310 nan 0.000 0.481 238 V N 4.296 124.290 119.914 0.134 0.000 2.284 238 V HA 0.413 4.534 4.120 0.002 0.000 0.274 238 V C -1.048 175.114 176.094 0.114 0.000 1.023 238 V CA -0.560 61.800 62.300 0.099 0.000 0.808 238 V CB 0.274 32.130 31.823 0.055 0.000 1.035 238 V HN 0.898 nan 8.190 nan 0.000 0.445 239 F N 4.299 124.253 119.950 0.007 0.000 2.375 239 F HA 0.577 5.105 4.527 0.002 0.000 0.362 239 F C 0.659 176.454 175.800 -0.007 0.000 1.129 239 F CA -0.061 57.943 58.000 0.008 0.000 1.154 239 F CB 0.892 39.897 39.000 0.009 0.000 1.205 239 F HN 0.426 nan 8.300 nan 0.000 0.513 240 S N 4.591 120.308 115.700 0.028 0.000 2.565 240 S HA 0.676 5.147 4.470 0.002 0.000 0.290 240 S C -0.894 173.756 174.600 0.084 0.000 1.150 240 S CA -0.781 57.462 58.200 0.072 0.000 1.058 240 S CB 1.976 65.167 63.200 -0.015 0.000 1.032 240 S HN 0.556 nan 8.310 nan 0.000 0.510 241 V N 3.133 123.121 119.914 0.124 0.000 2.488 241 V HA 0.558 4.679 4.120 0.002 0.000 0.293 241 V C -0.765 175.346 176.094 0.028 0.000 1.027 241 V CA -0.089 62.280 62.300 0.114 0.000 0.862 241 V CB 1.385 33.317 31.823 0.181 0.000 1.008 241 V HN 0.917 nan 8.190 nan 0.000 0.428 242 T N 8.241 122.791 114.554 -0.008 0.000 2.902 242 T HA 0.685 5.036 4.350 0.002 0.000 0.283 242 T C -0.333 174.315 174.700 -0.085 0.000 1.009 242 T CA -0.216 61.835 62.100 -0.080 0.000 1.051 242 T CB 1.279 70.075 68.868 -0.121 0.000 0.999 242 T HN 0.597 nan 8.240 nan 0.000 0.474 243 I N 2.758 123.241 120.570 -0.145 0.000 2.476 243 I HA 0.278 4.449 4.170 0.002 0.000 0.281 243 I C -0.731 175.320 176.117 -0.111 0.000 1.040 243 I CA -0.859 60.401 61.300 -0.067 0.000 1.094 243 I CB 1.204 39.168 38.000 -0.060 0.000 1.219 243 I HN 0.633 nan 8.210 nan 0.000 0.450 244 H N 6.507 125.614 119.070 0.062 0.000 2.604 244 H HA 0.546 5.103 4.556 0.002 0.000 0.306 244 H C -0.431 174.949 175.328 0.086 0.000 1.075 244 H CA 0.014 56.092 56.048 0.051 0.000 1.357 244 H CB 1.021 30.805 29.762 0.037 0.000 1.426 244 H HN 0.442 nan 8.280 nan 0.000 0.470 245 M N 2.720 122.412 119.600 0.153 0.000 2.456 245 M HA 0.360 4.841 4.480 0.002 0.000 0.324 245 M C -0.519 175.841 176.300 0.101 0.000 1.124 245 M CA -0.627 54.754 55.300 0.134 0.000 0.959 245 M CB 2.154 34.795 32.600 0.068 0.000 1.692 245 M HN 0.421 nan 8.290 nan 0.000 0.444 246 K N 3.175 123.636 120.400 0.102 0.000 2.578 246 K HA 0.364 4.685 4.320 0.002 0.000 0.250 246 K C -1.604 175.034 176.600 0.063 0.000 0.955 246 K CA -0.405 55.924 56.287 0.069 0.000 0.825 246 K CB 1.603 34.139 32.500 0.060 0.000 1.151 246 K HN 0.813 nan 8.250 nan 0.000 0.432 247 E N 2.428 122.654 120.200 0.043 0.000 2.266 247 E HA 0.390 4.741 4.350 0.002 0.000 0.268 247 E C -1.159 175.457 176.600 0.027 0.000 0.879 247 E CA -0.980 55.442 56.400 0.037 0.000 0.762 247 E CB 1.999 31.716 29.700 0.029 0.000 1.199 247 E HN 0.282 nan 8.360 nan 0.000 0.422 248 T N 2.132 116.702 114.554 0.026 0.000 2.797 248 T HA 0.326 4.677 4.350 0.002 0.000 0.279 248 T C 0.262 174.972 174.700 0.016 0.000 0.991 248 T CA -0.651 61.461 62.100 0.019 0.000 0.979 248 T CB 1.364 70.243 68.868 0.019 0.000 0.943 248 T HN 0.651 nan 8.240 nan 0.000 0.444 249 T N 0.302 114.863 114.554 0.012 0.000 2.698 249 T HA 0.319 4.670 4.350 0.002 0.000 0.295 249 T C 1.358 176.064 174.700 0.010 0.000 1.007 249 T CA -0.749 61.357 62.100 0.010 0.000 0.980 249 T CB 0.342 69.214 68.868 0.007 0.000 1.036 249 T HN 0.549 nan 8.240 nan 0.000 0.526 250 I N -0.218 120.358 120.570 0.009 0.000 3.444 250 I HA -0.007 4.164 4.170 0.002 0.000 0.287 250 I C 0.517 176.638 176.117 0.007 0.000 1.302 250 I CA 0.855 62.160 61.300 0.009 0.000 1.368 250 I CB -0.130 37.875 38.000 0.008 0.000 1.048 250 I HN 0.515 nan 8.210 nan 0.000 0.487 251 D N 0.505 120.909 120.400 0.007 0.000 2.363 251 D HA 0.229 4.870 4.640 0.002 0.000 0.214 251 D C 1.482 177.785 176.300 0.006 0.000 1.093 251 D CA 0.866 54.869 54.000 0.006 0.000 0.837 251 D CB 0.769 41.571 40.800 0.005 0.000 0.948 251 D HN 0.419 nan 8.370 nan 0.000 0.507 252 G N 1.406 110.211 108.800 0.007 0.000 2.199 252 G HA2 -0.303 3.658 3.960 0.002 0.000 0.254 252 G HA3 -0.303 3.658 3.960 0.002 0.000 0.254 252 G C 0.361 175.266 174.900 0.007 0.000 0.982 252 G CA 0.264 45.368 45.100 0.007 0.000 0.632 252 G HN 0.424 nan 8.290 nan 0.000 0.529 253 E N 1.073 121.277 120.200 0.007 0.000 2.383 253 E HA 0.410 4.761 4.350 0.002 0.000 0.264 253 E C 0.001 176.606 176.600 0.008 0.000 1.050 253 E CA -0.222 56.182 56.400 0.006 0.000 0.896 253 E CB 0.335 30.037 29.700 0.004 0.000 0.982 253 E HN 0.531 nan 8.360 nan 0.000 0.424 254 E N 3.321 123.525 120.200 0.008 0.000 2.191 254 E HA 0.379 4.730 4.350 0.002 0.000 0.274 254 E C -0.766 175.839 176.600 0.010 0.000 0.948 254 E CA -0.641 55.766 56.400 0.012 0.000 0.802 254 E CB 1.554 31.262 29.700 0.013 0.000 1.137 254 E HN 0.392 nan 8.360 nan 0.000 0.397 255 L N 2.518 123.748 121.223 0.012 0.000 2.349 255 L HA 0.427 4.768 4.340 0.002 0.000 0.278 255 L C -0.438 176.440 176.870 0.013 0.000 0.996 255 L CA -1.223 53.621 54.840 0.007 0.000 0.825 255 L CB 1.480 43.540 42.059 0.002 0.000 1.243 255 L HN 0.336 nan 8.230 nan 0.000 0.412 256 V N 0.460 120.380 119.914 0.011 0.000 2.398 256 V HA 0.583 4.704 4.120 0.002 0.000 0.286 256 V C -0.359 175.739 176.094 0.007 0.000 1.026 256 V CA -0.646 61.667 62.300 0.022 0.000 0.868 256 V CB 1.386 33.228 31.823 0.032 0.000 0.982 256 V HN 0.717 nan 8.190 nan 0.000 0.443 257 K N 5.150 125.557 120.400 0.011 0.000 2.324 257 K HA 0.734 5.055 4.320 0.002 0.000 0.253 257 K C -1.289 175.299 176.600 -0.019 0.000 0.932 257 K CA -0.625 55.649 56.287 -0.022 0.000 0.799 257 K CB 2.603 35.082 32.500 -0.034 0.000 1.154 257 K HN 0.749 nan 8.250 nan 0.000 0.425 258 I N 1.996 122.532 120.570 -0.056 0.000 2.448 258 I HA 0.283 4.454 4.170 0.002 0.000 0.281 258 I C -0.069 175.979 176.117 -0.114 0.000 1.027 258 I CA -0.677 60.556 61.300 -0.111 0.000 1.111 258 I CB 1.973 39.912 38.000 -0.100 0.000 1.236 258 I HN 0.644 nan 8.210 nan 0.000 0.452 259 G N 5.150 113.883 108.800 -0.113 0.000 2.416 259 G HA2 0.540 4.501 3.960 0.002 0.000 0.324 259 G HA3 0.540 4.501 3.960 0.002 0.000 0.324 259 G C -1.108 173.746 174.900 -0.076 0.000 1.194 259 G CA -0.507 44.552 45.100 -0.069 0.000 0.922 259 G HN 0.489 nan 8.290 nan 0.000 0.467 260 K N 1.917 122.290 120.400 -0.045 0.000 2.345 260 K HA 0.582 4.903 4.320 0.002 0.000 0.255 260 K C -1.574 175.021 176.600 -0.008 0.000 0.934 260 K CA -0.860 55.405 56.287 -0.038 0.000 0.801 260 K CB 1.860 34.334 32.500 -0.043 0.000 1.137 260 K HN 0.342 nan 8.250 nan 0.000 0.424 261 L N 3.929 125.154 121.223 0.004 0.000 2.349 261 L HA 0.469 4.810 4.340 0.002 0.000 0.278 261 L C -1.690 175.196 176.870 0.026 0.000 0.996 261 L CA -0.143 54.705 54.840 0.014 0.000 0.825 261 L CB 1.331 43.404 42.059 0.025 0.000 1.243 261 L HN 0.615 nan 8.230 nan 0.000 0.412 262 N N 5.598 124.291 118.700 -0.011 0.000 2.421 262 N HA 0.641 5.382 4.740 0.002 0.000 0.285 262 N C -1.342 174.136 175.510 -0.053 0.000 1.027 262 N CA -0.411 52.625 53.050 -0.023 0.000 0.918 262 N CB 1.619 40.056 38.487 -0.083 0.000 1.152 262 N HN 0.534 nan 8.380 nan 0.000 0.485 263 L N 2.439 123.671 121.223 0.015 0.000 2.318 263 L HA 0.502 4.843 4.340 0.002 0.000 0.277 263 L C -0.943 175.929 176.870 0.004 0.000 1.008 263 L CA -0.988 53.849 54.840 -0.006 0.000 0.846 263 L CB 1.028 43.096 42.059 0.016 0.000 1.220 263 L HN 0.238 nan 8.230 nan 0.000 0.423 264 V N 1.232 121.098 119.914 -0.079 0.000 2.398 264 V HA 0.278 4.399 4.120 0.002 0.000 0.286 264 V C -0.269 175.882 176.094 0.095 0.000 1.026 264 V CA -0.524 61.769 62.300 -0.011 0.000 0.868 264 V CB 1.953 33.697 31.823 -0.132 0.000 0.982 264 V HN 0.579 nan 8.190 nan 0.000 0.443 265 D N 5.121 125.593 120.400 0.120 0.000 2.467 265 D HA 0.367 5.008 4.640 0.002 0.000 0.220 265 D C -0.053 176.333 176.300 0.144 0.000 1.103 265 D CA -0.215 53.853 54.000 0.112 0.000 0.886 265 D CB 0.820 41.664 40.800 0.073 0.000 1.025 265 D HN 0.394 nan 8.370 nan 0.000 0.514 266 L N 1.569 122.906 121.223 0.190 0.000 2.476 266 L HA 0.351 4.692 4.340 0.002 0.000 0.255 266 L C 1.120 178.000 176.870 0.017 0.000 1.218 266 L CA -0.758 54.231 54.840 0.248 0.000 0.819 266 L CB 0.450 42.659 42.059 0.251 0.000 1.119 266 L HN 0.355 nan 8.230 nan 0.000 0.485 267 A N 0.683 123.434 122.820 -0.115 0.000 2.388 267 A HA 0.474 4.795 4.320 0.002 0.000 0.257 267 A C 0.557 178.004 177.584 -0.228 0.000 1.095 267 A CA -0.020 51.834 52.037 -0.305 0.000 0.791 267 A CB 0.229 18.880 19.000 -0.583 0.000 1.029 267 A HN 0.805 nan 8.150 nan 0.000 0.489 268 G N 0.887 109.559 108.800 -0.214 0.000 2.224 268 G HA2 0.251 4.212 3.960 0.002 0.000 0.239 268 G HA3 0.251 4.212 3.960 0.002 0.000 0.239 268 G C 1.015 175.754 174.900 -0.268 0.000 1.240 268 G CA 0.394 45.356 45.100 -0.230 0.000 0.896 268 G HN 1.484 nan 8.290 nan 0.000 0.496 269 S N 0.968 116.431 115.700 -0.395 0.000 2.607 269 S HA -0.025 4.446 4.470 0.002 0.000 0.224 269 S C 0.966 175.461 174.600 -0.175 0.000 0.969 269 S CA 0.423 58.397 58.200 -0.376 0.000 0.927 269 S CB -0.027 62.772 63.200 -0.670 0.000 0.772 269 S HN 0.785 nan 8.310 nan 0.000 0.533 270 E N 3.216 123.334 120.200 -0.137 0.000 2.292 270 E HA 0.145 4.496 4.350 0.002 0.000 0.265 270 E C -0.169 176.400 176.600 -0.051 0.000 1.093 270 E CA -0.078 56.278 56.400 -0.074 0.000 0.922 270 E CB -0.435 29.227 29.700 -0.063 0.000 1.001 270 E HN 0.839 nan 8.360 nan 0.000 0.444 288 I N -1.567 118.987 120.570 -0.027 0.000 2.498 288 I HA 0.597 4.768 4.170 0.002 0.000 0.301 288 I C -0.383 175.714 176.117 -0.034 0.000 0.984 288 I CA -0.706 60.581 61.300 -0.022 0.000 1.204 288 I CB 1.937 39.933 38.000 -0.007 0.000 1.362 288 I HN 0.409 nan 8.210 nan 0.000 0.471 289 N N 3.305 121.993 118.700 -0.019 0.000 2.699 289 N HA 0.089 4.830 4.740 0.002 0.000 0.232 289 N C 0.808 176.341 175.510 0.040 0.000 1.027 289 N CA -0.412 52.636 53.050 -0.002 0.000 0.920 289 N CB 0.871 39.362 38.487 0.007 0.000 1.148 289 N HN 0.692 nan 8.380 nan 0.000 0.509 290 Q N 1.342 121.158 119.800 0.026 0.000 2.112 290 Q HA -0.150 4.191 4.340 0.002 0.000 0.206 290 Q C 1.229 177.252 176.000 0.038 0.000 0.987 290 Q CA 1.903 57.724 55.803 0.028 0.000 0.858 290 Q CB -0.100 28.649 28.738 0.018 0.000 0.905 290 Q HN 0.552 nan 8.270 nan 0.000 0.420 291 S N -0.449 115.284 115.700 0.055 0.000 2.383 291 S HA -0.079 4.392 4.470 0.002 0.000 0.227 291 S C 1.588 176.182 174.600 -0.009 0.000 1.026 291 S CA 0.948 59.143 58.200 -0.008 0.000 0.981 291 S CB -0.332 62.801 63.200 -0.112 0.000 0.818 291 S HN 0.398 nan 8.310 nan 0.000 0.472 292 L N 1.357 122.646 121.223 0.110 0.000 2.027 292 L HA 0.026 4.367 4.340 0.002 0.000 0.206 292 L C 1.941 178.869 176.870 0.098 0.000 1.074 292 L CA 1.382 56.300 54.840 0.130 0.000 0.745 292 L CB -0.660 41.494 42.059 0.158 0.000 0.898 292 L HN 0.189 nan 8.230 nan 0.000 0.433 293 L N -0.699 120.569 121.223 0.074 0.000 2.042 293 L HA -0.220 4.121 4.340 0.002 0.000 0.210 293 L C 2.453 179.354 176.870 0.052 0.000 1.076 293 L CA 2.229 57.107 54.840 0.063 0.000 0.749 293 L CB -1.465 40.618 42.059 0.042 0.000 0.893 293 L HN 0.328 nan 8.230 nan 0.000 0.432 294 T N -0.879 113.695 114.554 0.034 0.000 2.904 294 T HA -0.116 4.235 4.350 0.002 0.000 0.267 294 T C 1.823 176.525 174.700 0.004 0.000 1.059 294 T CA 0.812 62.918 62.100 0.011 0.000 1.137 294 T CB -0.201 68.671 68.868 0.007 0.000 0.879 294 T HN 0.142 nan 8.240 nan 0.000 0.467 295 L N 1.870 123.111 121.223 0.030 0.000 2.012 295 L HA 0.037 4.378 4.340 0.002 0.000 0.210 295 L C 2.542 179.442 176.870 0.050 0.000 1.073 295 L CA 2.124 56.986 54.840 0.036 0.000 0.748 295 L CB -1.256 40.846 42.059 0.072 0.000 0.891 295 L HN 0.281 nan 8.230 nan 0.000 0.431 296 G N -1.009 107.877 108.800 0.143 0.000 2.418 296 G HA2 -0.272 3.688 3.960 0.002 0.000 0.217 296 G HA3 -0.272 3.688 3.960 0.002 0.000 0.217 296 G C 1.743 176.625 174.900 -0.030 0.000 1.158 296 G CA 0.804 45.978 45.100 0.123 0.000 0.771 296 G HN 0.418 nan 8.290 nan 0.000 0.545 297 R N -0.396 120.092 120.500 -0.020 0.000 2.148 297 R HA 0.058 4.399 4.340 0.002 0.000 0.227 297 R C 2.520 178.745 176.300 -0.125 0.000 1.103 297 R CA 0.672 56.736 56.100 -0.060 0.000 0.983 297 R CB -0.220 30.057 30.300 -0.038 0.000 0.874 297 R HN 0.311 nan 8.270 nan 0.000 0.451 298 V N 0.749 120.575 119.914 -0.147 0.000 2.488 298 V HA -0.156 3.965 4.120 0.002 0.000 0.246 298 V C 2.074 178.040 176.094 -0.213 0.000 1.046 298 V CA 1.419 63.575 62.300 -0.239 0.000 1.053 298 V CB -0.209 31.477 31.823 -0.229 0.000 0.679 298 V HN 0.240 nan 8.190 nan 0.000 0.458 299 I N -0.098 120.359 120.570 -0.187 0.000 2.252 299 I HA -0.227 3.944 4.170 0.002 0.000 0.245 299 I C 2.542 178.536 176.117 -0.206 0.000 1.102 299 I CA 1.727 62.895 61.300 -0.221 0.000 1.385 299 I CB -0.510 37.288 38.000 -0.336 0.000 1.064 299 I HN 0.303 nan 8.210 nan 0.000 0.414 300 T N 0.746 115.187 114.554 -0.189 0.000 2.652 300 T HA -0.214 4.137 4.350 0.002 0.000 0.267 300 T C 2.076 176.701 174.700 -0.126 0.000 1.039 300 T CA 1.628 63.639 62.100 -0.148 0.000 1.153 300 T CB -0.418 68.382 68.868 -0.113 0.000 0.863 300 T HN 0.481 nan 8.240 nan 0.000 0.428 301 A N 1.018 123.757 122.820 -0.136 0.000 1.917 301 A HA -0.077 4.244 4.320 0.002 0.000 0.219 301 A C 2.226 179.735 177.584 -0.124 0.000 1.182 301 A CA 1.410 53.368 52.037 -0.131 0.000 0.633 301 A CB -0.852 18.037 19.000 -0.186 0.000 0.819 301 A HN 0.347 nan 8.150 nan 0.000 0.448 302 L N -0.724 120.414 121.223 -0.141 0.000 2.005 302 L HA -0.113 4.228 4.340 0.002 0.000 0.207 302 L C 2.636 179.453 176.870 -0.090 0.000 1.072 302 L CA 1.494 56.271 54.840 -0.106 0.000 0.744 302 L CB -0.809 41.191 42.059 -0.099 0.000 0.895 302 L HN 0.199 nan 8.230 nan 0.000 0.433 303 V N -0.487 119.362 119.914 -0.109 0.000 2.332 303 V HA -0.287 3.834 4.120 0.002 0.000 0.248 303 V C 2.171 178.216 176.094 -0.080 0.000 1.055 303 V CA 1.771 64.009 62.300 -0.103 0.000 1.038 303 V CB -0.495 31.249 31.823 -0.130 0.000 0.651 303 V HN 0.509 nan 8.190 nan 0.000 0.450 304 E N -0.767 119.387 120.200 -0.077 0.000 2.502 304 E HA 0.042 4.393 4.350 0.002 0.000 0.194 304 E C 0.652 177.224 176.600 -0.047 0.000 1.062 304 E CA -0.148 56.218 56.400 -0.058 0.000 0.867 304 E CB 0.048 29.716 29.700 -0.054 0.000 0.888 304 E HN 0.465 nan 8.360 nan 0.000 0.510 305 R N 0.282 120.752 120.500 -0.050 0.000 3.770 305 R HA -0.118 4.223 4.340 0.002 0.000 0.305 305 R C -0.537 175.746 176.300 -0.029 0.000 1.184 305 R CA 0.672 56.750 56.100 -0.037 0.000 0.823 305 R CB -2.645 27.638 30.300 -0.028 0.000 1.285 305 R HN 0.053 nan 8.270 nan 0.000 0.499 306 T N 0.810 115.342 114.554 -0.035 0.000 2.901 306 T HA 0.118 4.469 4.350 0.002 0.000 0.301 306 T C -0.967 173.727 174.700 -0.009 0.000 1.012 306 T CA -1.167 60.921 62.100 -0.019 0.000 1.135 306 T CB 1.112 69.968 68.868 -0.021 0.000 0.936 306 T HN -0.021 nan 8.240 nan 0.000 0.539 307 P HA -0.152 nan 4.420 nan 0.000 0.215 307 P C 0.280 177.616 177.300 0.060 0.000 1.163 307 P CA 1.333 64.455 63.100 0.038 0.000 0.894 307 P CB 0.006 31.735 31.700 0.048 0.000 0.791 308 H N -0.704 118.351 119.070 -0.025 0.000 2.562 308 H HA 0.382 4.939 4.556 0.002 0.000 0.314 308 H C -1.028 174.250 175.328 -0.084 0.000 1.079 308 H CA -0.663 55.366 56.048 -0.033 0.000 1.349 308 H CB 0.352 30.099 29.762 -0.025 0.000 1.432 308 H HN -0.299 nan 8.280 nan 0.000 0.479 309 V N 8.742 128.222 119.914 -0.723 0.000 2.357 309 V HA 0.243 4.364 4.120 0.002 0.000 0.284 309 V C -1.827 173.684 176.094 -0.971 0.000 1.018 309 V CA -1.628 60.216 62.300 -0.760 0.000 0.841 309 V CB 1.643 32.988 31.823 -0.798 0.000 0.991 309 V HN 0.885 nan 8.190 nan 0.000 0.437 310 P HA 0.008 nan 4.420 nan 0.000 0.262 310 P C 0.380 177.564 177.300 -0.194 0.000 1.647 310 P CA 0.118 63.032 63.100 -0.311 0.000 0.865 310 P CB -0.124 31.510 31.700 -0.109 0.000 1.834 311 Y N 1.469 121.708 120.300 -0.101 0.000 2.128 311 Y HA -0.186 4.365 4.550 0.002 0.000 0.284 311 Y C 2.480 178.372 175.900 -0.012 0.000 1.154 311 Y CA 1.578 59.651 58.100 -0.045 0.000 1.149 311 Y CB -0.940 37.497 38.460 -0.039 0.000 0.976 311 Y HN 0.124 nan 8.280 nan 0.000 0.505 312 R N 0.441 121.045 120.500 0.173 0.000 2.328 312 R HA -0.092 4.249 4.340 0.002 0.000 0.207 312 R C 1.213 177.557 176.300 0.073 0.000 1.056 312 R CA 0.863 57.030 56.100 0.112 0.000 1.016 312 R CB -0.390 29.976 30.300 0.110 0.000 0.872 312 R HN 0.487 nan 8.270 nan 0.000 0.471 313 E N 1.180 121.418 120.200 0.063 0.000 2.512 313 E HA -0.024 4.327 4.350 0.002 0.000 0.195 313 E C -0.053 176.566 176.600 0.031 0.000 1.083 313 E CA 0.209 56.634 56.400 0.043 0.000 0.873 313 E CB 0.279 30.001 29.700 0.037 0.000 0.897 313 E HN 0.232 nan 8.360 nan 0.000 0.514 314 S N -1.390 114.331 115.700 0.034 0.000 2.567 314 S HA 0.232 4.703 4.470 0.002 0.000 0.270 314 S C 0.273 174.886 174.600 0.022 0.000 1.152 314 S CA -0.990 57.223 58.200 0.022 0.000 0.835 314 S CB 1.477 64.686 63.200 0.014 0.000 1.115 314 S HN -0.211 nan 8.310 nan 0.000 0.459 315 K N 0.608 121.014 120.400 0.011 0.000 2.062 315 K HA 0.060 4.381 4.320 0.002 0.000 0.205 315 K C 1.859 178.467 176.600 0.013 0.000 1.051 315 K CA 1.117 57.407 56.287 0.006 0.000 0.941 315 K CB -0.978 31.523 32.500 0.003 0.000 0.719 315 K HN 0.550 nan 8.250 nan 0.000 0.440 316 L N 1.901 123.121 121.223 -0.004 0.000 2.017 316 L HA -0.174 4.167 4.340 0.002 0.000 0.208 316 L C 2.240 179.135 176.870 0.041 0.000 1.073 316 L CA 2.392 57.221 54.840 -0.018 0.000 0.745 316 L CB -1.170 40.786 42.059 -0.172 0.000 0.894 316 L HN 0.383 nan 8.230 nan 0.000 0.432 317 T N -3.568 111.020 114.554 0.056 0.000 2.951 317 T HA -0.147 4.204 4.350 0.002 0.000 0.268 317 T C 2.048 176.832 174.700 0.141 0.000 1.073 317 T CA 1.112 63.291 62.100 0.132 0.000 1.134 317 T CB -0.395 68.557 68.868 0.140 0.000 0.884 317 T HN 0.315 nan 8.240 nan 0.000 0.479 318 R N 0.395 120.946 120.500 0.084 0.000 2.073 318 R HA 0.285 4.626 4.340 0.002 0.000 0.229 318 R C 2.442 178.750 176.300 0.014 0.000 1.120 318 R CA 1.095 57.223 56.100 0.047 0.000 0.967 318 R CB -0.401 29.919 30.300 0.033 0.000 0.862 318 R HN 0.407 nan 8.270 nan 0.000 0.436 319 I N 0.437 121.022 120.570 0.024 0.000 2.315 319 I HA -0.225 3.946 4.170 0.002 0.000 0.248 319 I C 1.341 177.469 176.117 0.018 0.000 1.117 319 I CA 1.247 62.557 61.300 0.017 0.000 1.404 319 I CB 0.081 38.095 38.000 0.022 0.000 1.071 319 I HN 0.130 nan 8.210 nan 0.000 0.419 320 L N 0.774 122.028 121.223 0.052 0.000 2.818 320 L HA 0.091 4.432 4.340 0.002 0.000 0.243 320 L C 2.142 179.062 176.870 0.083 0.000 1.185 320 L CA -0.095 54.792 54.840 0.078 0.000 0.988 320 L CB -0.267 41.889 42.059 0.162 0.000 1.292 320 L HN 0.310 nan 8.230 nan 0.000 0.519 321 Q N -0.190 119.602 119.800 -0.012 0.000 2.197 321 Q HA -0.289 4.052 4.340 0.002 0.000 0.207 321 Q C 1.162 177.064 176.000 -0.163 0.000 0.984 321 Q CA 2.203 57.894 55.803 -0.186 0.000 0.869 321 Q CB -0.398 27.956 28.738 -0.640 0.000 0.906 321 Q HN 0.315 nan 8.270 nan 0.000 0.426 322 D N 0.122 120.465 120.400 -0.095 0.000 2.378 322 D HA 0.006 4.647 4.640 0.002 0.000 0.227 322 D C 0.738 177.053 176.300 0.025 0.000 1.012 322 D CA 0.544 54.515 54.000 -0.049 0.000 0.905 322 D CB 0.075 40.853 40.800 -0.036 0.000 0.895 322 D HN 0.236 nan 8.370 nan 0.000 0.532 323 S N -0.976 114.771 115.700 0.078 0.000 2.556 323 S HA 0.241 4.712 4.470 0.002 0.000 0.216 323 S C 0.488 175.209 174.600 0.202 0.000 0.970 323 S CA -0.183 58.109 58.200 0.154 0.000 0.912 323 S CB 0.518 63.843 63.200 0.208 0.000 0.790 323 S HN 0.213 nan 8.310 nan 0.000 0.504 324 L N 1.250 122.577 121.223 0.174 0.000 2.470 324 L HA 0.503 4.844 4.340 0.002 0.000 0.253 324 L C 0.718 177.693 176.870 0.176 0.000 1.163 324 L CA -0.535 54.408 54.840 0.172 0.000 0.932 324 L CB 0.904 43.090 42.059 0.211 0.000 1.213 324 L HN 0.237 nan 8.230 nan 0.000 0.485 325 G N 0.953 109.816 108.800 0.105 0.000 2.142 325 G HA2 -0.163 3.798 3.960 0.002 0.000 0.225 325 G HA3 -0.163 3.798 3.960 0.002 0.000 0.225 325 G C 0.258 175.201 174.900 0.072 0.000 1.015 325 G CA -0.024 45.130 45.100 0.089 0.000 0.716 325 G HN 0.797 nan 8.290 nan 0.000 0.508 326 G N -1.154 107.676 108.800 0.051 0.000 3.135 326 G HA2 0.617 4.578 3.960 0.002 0.000 0.159 326 G HA3 0.617 4.578 3.960 0.002 0.000 0.159 326 G C 0.688 175.604 174.900 0.026 0.000 1.244 326 G CA -0.326 44.786 45.100 0.019 0.000 0.965 326 G HN 0.261 nan 8.290 nan 0.000 0.599 327 R N -0.465 120.049 120.500 0.023 0.000 2.334 327 R HA 0.188 4.529 4.340 0.002 0.000 0.216 327 R C 0.063 176.397 176.300 0.057 0.000 0.905 327 R CA 0.086 56.211 56.100 0.041 0.000 1.064 327 R CB 0.338 30.662 30.300 0.040 0.000 1.046 327 R HN 0.282 nan 8.270 nan 0.000 0.508 328 T N 1.343 115.925 114.554 0.047 0.000 2.909 328 T HA 0.173 4.524 4.350 0.002 0.000 0.286 328 T C 0.038 174.759 174.700 0.035 0.000 1.002 328 T CA -0.475 61.655 62.100 0.050 0.000 1.074 328 T CB 1.810 70.703 68.868 0.042 0.000 0.984 328 T HN 0.117 nan 8.240 nan 0.000 0.495 329 R N 1.952 122.459 120.500 0.012 0.000 2.267 329 R HA 0.332 4.673 4.340 0.002 0.000 0.319 329 R C -0.785 175.526 176.300 0.020 0.000 1.067 329 R CA -0.017 56.072 56.100 -0.019 0.000 0.936 329 R CB 0.157 30.406 30.300 -0.086 0.000 1.006 329 R HN 0.572 nan 8.270 nan 0.000 0.452 330 T N 2.378 116.961 114.554 0.048 0.000 2.863 330 T HA 0.355 4.706 4.350 0.002 0.000 0.285 330 T C -1.158 173.609 174.700 0.111 0.000 1.009 330 T CA -0.565 61.600 62.100 0.108 0.000 0.989 330 T CB 1.765 70.744 68.868 0.185 0.000 1.004 330 T HN 0.517 nan 8.240 nan 0.000 0.455 331 S N 1.984 117.775 115.700 0.152 0.000 2.547 331 S HA 0.739 5.210 4.470 0.002 0.000 0.281 331 S C -1.227 173.507 174.600 0.223 0.000 1.118 331 S CA -0.713 57.572 58.200 0.142 0.000 0.947 331 S CB 0.497 63.752 63.200 0.092 0.000 1.053 331 S HN 0.581 nan 8.310 nan 0.000 0.482 332 I N 4.655 125.340 120.570 0.191 0.000 2.433 332 I HA 0.500 4.671 4.170 0.002 0.000 0.292 332 I C -0.748 175.466 176.117 0.162 0.000 1.001 332 I CA -0.729 60.699 61.300 0.213 0.000 1.119 332 I CB 1.837 39.917 38.000 0.133 0.000 1.289 332 I HN 0.541 nan 8.210 nan 0.000 0.438 333 I N 5.720 126.395 120.570 0.175 0.000 2.359 333 I HA 0.432 4.603 4.170 0.002 0.000 0.284 333 I C 0.180 176.371 176.117 0.124 0.000 1.018 333 I CA -0.470 60.909 61.300 0.133 0.000 1.173 333 I CB 1.549 39.623 38.000 0.125 0.000 1.326 333 I HN 0.575 nan 8.210 nan 0.000 0.462 334 A N 4.889 127.742 122.820 0.056 0.000 2.252 334 A HA 0.609 4.930 4.320 0.002 0.000 0.309 334 A C 0.357 177.946 177.584 0.009 0.000 1.285 334 A CA -0.417 51.656 52.037 0.060 0.000 0.900 334 A CB 0.282 19.264 19.000 -0.030 0.000 1.157 334 A HN 0.710 nan 8.150 nan 0.000 0.536 335 T N 0.892 115.468 114.554 0.037 0.000 2.875 335 T HA 0.695 5.046 4.350 0.002 0.000 0.284 335 T C 0.035 174.722 174.700 -0.022 0.000 0.995 335 T CA -0.424 61.678 62.100 0.004 0.000 1.060 335 T CB 0.591 69.467 68.868 0.013 0.000 0.967 335 T HN 0.917 nan 8.240 nan 0.000 0.476 336 I N -1.101 119.445 120.570 -0.040 0.000 3.145 336 I HA 0.818 4.989 4.170 0.002 0.000 0.313 336 I C -0.404 175.677 176.117 -0.061 0.000 1.122 336 I CA -1.250 60.021 61.300 -0.048 0.000 0.987 336 I CB 2.234 40.201 38.000 -0.055 0.000 1.236 336 I HN 0.678 nan 8.210 nan 0.000 0.453 337 S N 1.803 117.469 115.700 -0.056 0.000 2.549 337 S HA 0.616 5.087 4.470 0.002 0.000 0.297 337 S C -1.930 172.617 174.600 -0.087 0.000 1.115 337 S CA -1.556 56.604 58.200 -0.066 0.000 1.059 337 S CB 1.512 64.694 63.200 -0.031 0.000 1.046 337 S HN 0.683 nan 8.310 nan 0.000 0.506 338 P HA 0.228 nan 4.420 nan 0.000 0.251 338 P C 0.122 177.409 177.300 -0.022 0.000 1.223 338 P CA 0.062 63.027 63.100 -0.226 0.000 0.796 338 P CB -0.028 31.272 31.700 -0.667 0.000 1.068 339 A N 1.091 123.966 122.820 0.092 0.000 2.401 339 A HA 0.305 4.626 4.320 0.002 0.000 0.259 339 A C 1.611 179.198 177.584 0.004 0.000 1.103 339 A CA 0.131 52.247 52.037 0.131 0.000 0.789 339 A CB 0.188 19.267 19.000 0.131 0.000 1.035 339 A HN 0.196 nan 8.150 nan 0.000 0.491 340 S N 2.387 118.035 115.700 -0.086 0.000 2.474 340 S HA -0.160 4.311 4.470 0.002 0.000 0.235 340 S C 1.572 176.167 174.600 -0.009 0.000 0.997 340 S CA 1.224 59.385 58.200 -0.066 0.000 0.949 340 S CB -0.545 62.581 63.200 -0.123 0.000 0.766 340 S HN 0.822 nan 8.310 nan 0.000 0.517 341 L N 1.906 123.126 121.223 -0.005 0.000 2.201 341 L HA 0.139 4.480 4.340 0.002 0.000 0.212 341 L C 1.168 178.046 176.870 0.013 0.000 1.105 341 L CA 1.557 56.404 54.840 0.013 0.000 0.775 341 L CB -0.565 41.502 42.059 0.014 0.000 0.913 341 L HN 0.286 nan 8.230 nan 0.000 0.440 342 N N -0.696 118.010 118.700 0.010 0.000 2.268 342 N HA 0.031 4.772 4.740 0.002 0.000 0.204 342 N C 1.507 177.024 175.510 0.011 0.000 1.124 342 N CA -0.166 52.888 53.050 0.007 0.000 0.838 342 N CB 0.164 38.652 38.487 0.002 0.000 0.994 342 N HN 0.272 nan 8.380 nan 0.000 0.489 343 L N 1.670 122.903 121.223 0.016 0.000 1.997 343 L HA -0.242 4.099 4.340 0.002 0.000 0.216 343 L C 2.170 179.060 176.870 0.033 0.000 1.074 343 L CA 2.102 56.958 54.840 0.026 0.000 0.763 343 L CB -0.488 41.590 42.059 0.031 0.000 0.890 343 L HN 0.347 nan 8.230 nan 0.000 0.434 344 E N -0.623 119.595 120.200 0.031 0.000 2.077 344 E HA -0.239 4.112 4.350 0.002 0.000 0.193 344 E C 1.898 178.518 176.600 0.034 0.000 0.989 344 E CA 1.338 57.760 56.400 0.035 0.000 0.800 344 E CB 0.043 29.761 29.700 0.030 0.000 0.746 344 E HN 0.479 nan 8.360 nan 0.000 0.452 345 E N -0.132 120.081 120.200 0.021 0.000 2.208 345 E HA -0.083 4.268 4.350 0.002 0.000 0.193 345 E C 2.093 178.704 176.600 0.018 0.000 0.988 345 E CA 1.034 57.443 56.400 0.015 0.000 0.828 345 E CB -0.092 29.605 29.700 -0.005 0.000 0.763 345 E HN 0.284 nan 8.360 nan 0.000 0.478 346 T N 1.705 116.269 114.554 0.016 0.000 2.788 346 T HA -0.059 4.292 4.350 0.002 0.000 0.268 346 T C 2.045 176.757 174.700 0.020 0.000 1.044 346 T CA 0.663 62.769 62.100 0.011 0.000 1.139 346 T CB -0.057 68.818 68.868 0.011 0.000 0.867 346 T HN 0.101 nan 8.240 nan 0.000 0.454 347 L N 0.512 121.762 121.223 0.044 0.000 2.072 347 L HA -0.044 4.297 4.340 0.002 0.000 0.205 347 L C 2.851 179.755 176.870 0.056 0.000 1.079 347 L CA 0.810 55.690 54.840 0.066 0.000 0.752 347 L CB -0.542 41.576 42.059 0.098 0.000 0.906 347 L HN 0.217 nan 8.230 nan 0.000 0.436 348 S N -0.555 115.185 115.700 0.067 0.000 2.359 348 S HA -0.198 4.273 4.470 0.002 0.000 0.224 348 S C 2.000 176.674 174.600 0.122 0.000 1.035 348 S CA 1.940 60.197 58.200 0.096 0.000 1.018 348 S CB -0.378 62.877 63.200 0.090 0.000 0.876 348 S HN 0.418 nan 8.310 nan 0.000 0.448 349 T N 3.048 117.666 114.554 0.107 0.000 2.595 349 T HA -0.075 4.276 4.350 0.002 0.000 0.264 349 T C 1.737 176.468 174.700 0.052 0.000 1.058 349 T CA 1.201 63.388 62.100 0.145 0.000 1.166 349 T CB -0.532 68.397 68.868 0.102 0.000 0.863 349 T HN 0.088 nan 8.240 nan 0.000 0.415 350 L N 1.126 122.304 121.223 -0.074 0.000 2.051 350 L HA -0.103 4.238 4.340 0.002 0.000 0.214 350 L C 2.542 179.290 176.870 -0.205 0.000 1.076 350 L CA 1.704 56.404 54.840 -0.233 0.000 0.758 350 L CB -1.396 40.304 42.059 -0.598 0.000 0.890 350 L HN 0.245 nan 8.230 nan 0.000 0.433 351 E N -1.251 118.868 120.200 -0.135 0.000 2.047 351 E HA -0.259 4.092 4.350 0.002 0.000 0.191 351 E C 2.268 178.921 176.600 0.089 0.000 0.987 351 E CA 1.175 57.587 56.400 0.021 0.000 0.799 351 E CB -0.407 29.349 29.700 0.093 0.000 0.752 351 E HN 0.482 nan 8.360 nan 0.000 0.449 352 Y N 0.137 120.405 120.300 -0.053 0.000 2.200 352 Y HA -0.100 4.450 4.550 0.002 0.000 0.290 352 Y C 2.008 177.801 175.900 -0.177 0.000 1.137 352 Y CA 1.816 59.830 58.100 -0.143 0.000 1.163 352 Y CB -0.524 37.789 38.460 -0.244 0.000 0.988 352 Y HN 0.105 nan 8.280 nan 0.000 0.518 353 A N -1.097 121.796 122.820 0.121 0.000 1.929 353 A HA -0.188 4.133 4.320 0.002 0.000 0.216 353 A C 1.992 179.724 177.584 0.245 0.000 1.176 353 A CA 1.707 53.826 52.037 0.137 0.000 0.628 353 A CB -1.161 17.916 19.000 0.129 0.000 0.816 353 A HN 0.676 nan 8.150 nan 0.000 0.444 354 H N -0.320 118.868 119.070 0.197 0.000 2.353 354 H HA -0.052 4.505 4.556 0.002 0.000 0.300 354 H C 2.188 177.475 175.328 -0.069 0.000 1.090 354 H CA 1.925 57.964 56.048 -0.015 0.000 1.327 354 H CB -0.121 29.573 29.762 -0.113 0.000 1.383 354 H HN 0.435 nan 8.280 nan 0.000 0.508 355 R N -0.132 120.339 120.500 -0.049 0.000 2.096 355 R HA -0.095 4.246 4.340 0.002 0.000 0.235 355 R C 2.274 178.443 176.300 -0.218 0.000 1.127 355 R CA 1.124 57.132 56.100 -0.153 0.000 0.968 355 R CB -0.369 29.830 30.300 -0.168 0.000 0.861 355 R HN 0.405 nan 8.270 nan 0.000 0.440 356 A N 1.190 123.874 122.820 -0.226 0.000 2.070 356 A HA -0.129 4.192 4.320 0.002 0.000 0.220 356 A C 1.724 179.221 177.584 -0.145 0.000 1.159 356 A CA 1.123 53.034 52.037 -0.211 0.000 0.656 356 A CB -0.286 18.592 19.000 -0.203 0.000 0.800 356 A HN 0.255 nan 8.150 nan 0.000 0.453 357 K N 0.226 120.532 120.400 -0.157 0.000 2.113 357 K HA -0.186 4.135 4.320 0.002 0.000 0.208 357 K C 1.010 177.526 176.600 -0.140 0.000 1.047 357 K CA 1.703 57.899 56.287 -0.152 0.000 0.928 357 K CB -0.490 31.842 32.500 -0.279 0.000 0.716 357 K HN 0.692 nan 8.250 nan 0.000 0.446 358 N N 0.598 119.202 118.700 -0.161 0.000 2.521 358 N HA 0.037 4.778 4.740 0.002 0.000 0.188 358 N C 0.127 175.581 175.510 -0.093 0.000 1.146 358 N CA -0.200 52.776 53.050 -0.124 0.000 0.893 358 N CB 0.024 38.434 38.487 -0.128 0.000 0.975 358 N HN 0.121 nan 8.380 nan 0.000 0.451 359 I N 1.325 121.842 120.570 -0.088 0.000 2.575 359 I HA 0.075 4.246 4.170 0.002 0.000 0.285 359 I C -0.440 175.654 176.117 -0.038 0.000 1.085 359 I CA -0.380 60.882 61.300 -0.063 0.000 1.403 359 I CB 0.800 38.763 38.000 -0.062 0.000 1.409 359 I HN -0.120 nan 8.210 nan 0.000 0.557 360 L N 6.861 128.070 121.223 -0.024 0.000 2.333 360 L HA 0.441 4.782 4.340 0.002 0.000 0.280 360 L C -0.174 176.699 176.870 0.005 0.000 1.004 360 L CA 0.006 54.838 54.840 -0.013 0.000 0.820 360 L CB 1.195 43.245 42.059 -0.015 0.000 1.247 360 L HN 0.560 nan 8.230 nan 0.000 0.416 361 N N 2.009 120.713 118.700 0.007 0.000 2.525 361 N HA 0.500 5.241 4.740 0.002 0.000 0.288 361 N C -0.713 174.806 175.510 0.014 0.000 1.242 361 N CA -1.012 52.049 53.050 0.018 0.000 0.905 361 N CB 1.403 39.904 38.487 0.024 0.000 1.258 361 N HN 0.433 nan 8.380 nan 0.000 0.551 362 K N 0.000 120.413 120.400 0.022 0.000 2.780 362 K HA 0.000 4.321 4.320 0.002 0.000 0.191 362 K CA 0.000 56.304 56.287 0.028 0.000 0.838 362 K CB 0.000 32.518 32.500 0.030 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543