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 2ghb_1_A DATA FIRST_RESID 4 DATA SEQUENCE QPKLTIWCSE KQVDILQKLG EEFKAKYGVE VEVQYVNFQD IKSKFLTAAP DATA SEQUENCE EGQGADIIVG AHDWVGELAV NGLIEPIPNF SDLKNFYETA LNAFSYGGKL DATA SEQUENCE YGIPYAMEAI ALIYNKDYVP EPPKTMDELI EIAKQIDEEF GGEVRGFITS DATA SEQUENCE AAEFYYIAPF IFGYGGYVFK QTEKGLDVND IGLANEGAIK GVKLLKRLVD DATA SEQUENCE EGILDPSDNY QIMDSMFREG QAAMIINGPW AIKAYKDAGI DYGVAPIPDL DATA SEQUENCE EPGVPARPFV GVQGFMVNAK SPNKLLAIEF LTSFIAKKET MYRIYLGDPR DATA SEQUENCE LPSRKDVLEL VKDNPDVVGF TLSAANGIPM PNVPQMAAVW AAMNDALNLV DATA SEQUENCE VNGKATVEEA LKNAVERIKA QIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 4 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 4 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 5 P HA 0.379 nan 4.420 nan 0.000 0.276 5 P C -0.805 176.485 177.300 -0.017 0.000 1.235 5 P CA -0.323 62.769 63.100 -0.013 0.000 0.772 5 P CB 1.004 32.698 31.700 -0.011 0.000 0.871 6 K N 2.267 122.656 120.400 -0.018 0.000 2.480 6 K HA 0.647 4.964 4.320 -0.005 0.000 0.258 6 K C -1.500 175.075 176.600 -0.041 0.000 0.990 6 K CA -1.079 55.191 56.287 -0.028 0.000 0.857 6 K CB 1.528 34.014 32.500 -0.023 0.000 1.384 6 K HN 0.326 nan 8.250 nan 0.000 0.446 7 L N 1.635 122.814 121.223 -0.073 0.000 2.346 7 L HA 0.430 4.766 4.340 -0.005 0.000 0.276 7 L C -0.668 176.150 176.870 -0.087 0.000 1.006 7 L CA -0.906 53.874 54.840 -0.100 0.000 0.817 7 L CB 2.355 44.305 42.059 -0.182 0.000 1.272 7 L HN 0.757 nan 8.230 nan 0.000 0.421 8 T N 3.867 118.377 114.554 -0.073 0.000 2.824 8 T HA 0.667 5.013 4.350 -0.005 0.000 0.280 8 T C -0.261 174.390 174.700 -0.082 0.000 0.995 8 T CA -0.284 61.789 62.100 -0.046 0.000 1.009 8 T CB 1.364 70.211 68.868 -0.035 0.000 0.955 8 T HN 0.278 nan 8.240 nan 0.000 0.452 9 I N 2.317 122.899 120.570 0.021 0.000 2.466 9 I HA 0.385 4.552 4.170 -0.005 0.000 0.289 9 I C -1.052 175.221 176.117 0.260 0.000 1.026 9 I CA -0.968 60.379 61.300 0.078 0.000 1.078 9 I CB 1.873 39.973 38.000 0.166 0.000 1.249 9 I HN 0.447 nan 8.210 nan 0.000 0.429 10 W N 6.285 127.645 121.300 0.099 0.000 2.349 10 W HA 0.545 5.202 4.660 -0.006 0.000 0.309 10 W C 0.141 176.718 176.519 0.097 0.000 1.083 10 W CA -1.252 56.144 57.345 0.084 0.000 1.224 10 W CB 1.309 30.801 29.460 0.054 0.000 1.256 10 W HN 0.598 nan 8.180 nan 0.000 0.461 11 C N 0.949 120.455 119.300 0.345 0.000 3.259 11 C HA 0.850 5.307 4.460 -0.005 0.000 0.328 11 C C 0.712 175.888 174.990 0.310 0.000 1.425 11 C CA -0.829 58.344 59.018 0.258 0.000 1.465 11 C CB 1.187 29.074 27.740 0.245 0.000 1.890 11 C HN 0.676 nan 8.230 nan 0.000 0.450 12 S N -0.396 115.445 115.700 0.235 0.000 2.669 12 S HA 0.301 4.768 4.470 -0.005 0.000 0.270 12 S C 0.665 175.309 174.600 0.073 0.000 1.225 12 S CA 0.462 58.814 58.200 0.254 0.000 0.991 12 S CB 0.784 64.083 63.200 0.165 0.000 0.987 12 S HN 0.962 nan 8.310 nan 0.000 0.552 13 E N 0.722 120.773 120.200 -0.247 0.000 2.072 13 E HA -0.096 4.251 4.350 -0.005 0.000 0.191 13 E C 1.314 177.793 176.600 -0.201 0.000 0.985 13 E CA 0.987 57.088 56.400 -0.499 0.000 0.801 13 E CB -0.108 29.083 29.700 -0.848 0.000 0.750 13 E HN 0.684 nan 8.360 nan 0.000 0.452 14 K N -0.038 120.277 120.400 -0.141 0.000 2.551 14 K HA -0.021 4.295 4.320 -0.005 0.000 0.192 14 K C 1.282 177.855 176.600 -0.046 0.000 1.027 14 K CA 0.333 56.569 56.287 -0.086 0.000 1.059 14 K CB 0.254 32.702 32.500 -0.086 0.000 0.831 14 K HN 0.178 nan 8.250 nan 0.000 0.508 15 Q N -0.743 119.045 119.800 -0.019 0.000 2.280 15 Q HA 0.067 4.404 4.340 -0.005 0.000 0.228 15 Q C 1.594 177.631 176.000 0.061 0.000 0.857 15 Q CA -0.075 55.740 55.803 0.021 0.000 0.939 15 Q CB 0.730 29.485 28.738 0.028 0.000 1.114 15 Q HN 0.029 nan 8.270 nan 0.000 0.514 16 V N 1.625 121.572 119.914 0.055 0.000 2.261 16 V HA -0.279 3.837 4.120 -0.005 0.000 0.246 16 V C 1.510 177.649 176.094 0.076 0.000 1.047 16 V CA 2.243 64.594 62.300 0.084 0.000 1.015 16 V CB -0.265 31.603 31.823 0.075 0.000 0.642 16 V HN 0.336 nan 8.190 nan 0.000 0.446 17 D N -0.266 120.165 120.400 0.051 0.000 2.117 17 D HA -0.100 4.537 4.640 -0.005 0.000 0.198 17 D C 2.057 178.396 176.300 0.064 0.000 0.982 17 D CA 1.265 55.295 54.000 0.051 0.000 0.828 17 D CB -0.208 40.612 40.800 0.034 0.000 0.967 17 D HN 0.401 nan 8.370 nan 0.000 0.464 18 I N 0.563 121.170 120.570 0.061 0.000 2.179 18 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 18 I C 2.425 178.602 176.117 0.099 0.000 1.088 18 I CA 0.802 62.145 61.300 0.072 0.000 1.357 18 I CB -0.133 37.901 38.000 0.056 0.000 1.051 18 I HN -0.024 nan 8.210 nan 0.000 0.409 19 L N -0.214 121.074 121.223 0.109 0.000 2.093 19 L HA -0.228 4.109 4.340 -0.005 0.000 0.208 19 L C 2.638 179.608 176.870 0.167 0.000 1.085 19 L CA 1.310 56.243 54.840 0.155 0.000 0.755 19 L CB -0.626 41.536 42.059 0.172 0.000 0.904 19 L HN 0.331 nan 8.230 nan 0.000 0.435 20 Q N 0.273 120.146 119.800 0.122 0.000 2.030 20 Q HA -0.267 4.069 4.340 -0.005 0.000 0.204 20 Q C 2.266 178.328 176.000 0.103 0.000 0.986 20 Q CA 1.891 57.752 55.803 0.097 0.000 0.843 20 Q CB -0.055 28.730 28.738 0.078 0.000 0.904 20 Q HN 0.410 nan 8.270 nan 0.000 0.420 21 K N 0.198 120.662 120.400 0.107 0.000 2.057 21 K HA -0.170 4.147 4.320 -0.005 0.000 0.207 21 K C 2.002 178.698 176.600 0.161 0.000 1.049 21 K CA 0.971 57.326 56.287 0.113 0.000 0.931 21 K CB -0.208 32.352 32.500 0.100 0.000 0.714 21 K HN 0.058 nan 8.250 nan 0.000 0.440 22 L N 0.610 121.956 121.223 0.204 0.000 2.083 22 L HA -0.079 4.258 4.340 -0.005 0.000 0.209 22 L C 2.110 179.206 176.870 0.377 0.000 1.083 22 L CA 1.909 56.939 54.840 0.316 0.000 0.752 22 L CB -0.860 41.374 42.059 0.292 0.000 0.899 22 L HN 0.240 nan 8.230 nan 0.000 0.433 23 G N -1.490 107.463 108.800 0.254 0.000 2.432 23 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.219 23 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.219 23 G C 1.441 176.353 174.900 0.021 0.000 1.135 23 G CA 0.753 45.839 45.100 -0.023 0.000 0.767 23 G HN 0.495 nan 8.290 nan 0.000 0.550 24 E N 0.447 120.694 120.200 0.078 0.000 2.077 24 E HA -0.097 4.250 4.350 -0.005 0.000 0.193 24 E C 2.449 179.109 176.600 0.099 0.000 0.989 24 E CA 1.105 57.546 56.400 0.069 0.000 0.800 24 E CB -0.081 29.660 29.700 0.069 0.000 0.746 24 E HN 0.576 nan 8.360 nan 0.000 0.452 25 E N 0.180 120.487 120.200 0.178 0.000 2.085 25 E HA -0.216 4.130 4.350 -0.005 0.000 0.194 25 E C 1.910 178.660 176.600 0.250 0.000 0.994 25 E CA 0.915 57.470 56.400 0.258 0.000 0.801 25 E CB -0.228 29.731 29.700 0.432 0.000 0.743 25 E HN 0.190 nan 8.360 nan 0.000 0.453 26 F N 2.126 122.032 119.950 -0.073 0.000 2.134 26 F HA -0.168 4.355 4.527 -0.006 0.000 0.299 26 F C 2.295 178.026 175.800 -0.114 0.000 1.097 26 F CA 1.522 59.319 58.000 -0.340 0.000 1.264 26 F CB -0.014 38.555 39.000 -0.718 0.000 1.001 26 F HN -0.208 nan 8.300 nan 0.000 0.479 27 K N -0.011 120.348 120.400 -0.068 0.000 2.057 27 K HA -0.147 4.169 4.320 -0.005 0.000 0.207 27 K C 2.199 178.737 176.600 -0.103 0.000 1.049 27 K CA 1.176 57.398 56.287 -0.108 0.000 0.931 27 K CB -0.369 32.102 32.500 -0.048 0.000 0.714 27 K HN 0.290 nan 8.250 nan 0.000 0.440 28 A N 1.224 124.017 122.820 -0.045 0.000 1.969 28 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 28 A C 1.758 179.292 177.584 -0.084 0.000 1.169 28 A CA 1.399 53.413 52.037 -0.038 0.000 0.635 28 A CB -0.166 18.843 19.000 0.014 0.000 0.810 28 A HN 0.272 nan 8.150 nan 0.000 0.445 29 K N -2.609 117.729 120.400 -0.103 0.000 2.262 29 K HA 0.077 4.394 4.320 -0.005 0.000 0.200 29 K C 0.502 176.757 176.600 -0.576 0.000 1.049 29 K CA 0.976 57.113 56.287 -0.251 0.000 0.979 29 K CB 0.096 32.559 32.500 -0.061 0.000 0.773 29 K HN 0.625 nan 8.250 nan 0.000 0.474 30 Y N -1.110 118.942 120.300 -0.413 0.000 2.610 30 Y HA 0.197 4.743 4.550 -0.006 0.000 0.254 30 Y C 1.133 176.811 175.900 -0.371 0.000 1.110 30 Y CA 0.112 57.916 58.100 -0.494 0.000 1.238 30 Y CB 1.657 39.513 38.460 -1.007 0.000 1.322 30 Y HN 0.172 nan 8.280 nan 0.000 0.547 31 G N 0.711 109.401 108.800 -0.184 0.000 2.184 31 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.264 31 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.264 31 G C -0.182 174.653 174.900 -0.107 0.000 0.975 31 G CA 0.387 45.416 45.100 -0.119 0.000 0.642 31 G HN 0.114 nan 8.290 nan 0.000 0.536 32 V N 0.941 120.759 119.914 -0.160 0.000 2.383 32 V HA 0.529 4.646 4.120 -0.005 0.000 0.275 32 V C 0.549 176.609 176.094 -0.056 0.000 1.036 32 V CA -0.508 61.743 62.300 -0.082 0.000 0.889 32 V CB 1.621 33.437 31.823 -0.013 0.000 0.985 32 V HN 0.470 nan 8.190 nan 0.000 0.459 33 E N 4.573 124.746 120.200 -0.045 0.000 2.360 33 E HA 0.286 4.633 4.350 -0.005 0.000 0.269 33 E C -0.926 175.631 176.600 -0.073 0.000 1.022 33 E CA -0.040 56.332 56.400 -0.046 0.000 0.887 33 E CB 1.232 30.914 29.700 -0.030 0.000 0.990 33 E HN 0.431 nan 8.360 nan 0.000 0.426 34 V N 5.611 125.463 119.914 -0.102 0.000 2.350 34 V HA 0.205 4.321 4.120 -0.005 0.000 0.285 34 V C -0.126 175.927 176.094 -0.068 0.000 1.014 34 V CA -0.703 61.499 62.300 -0.163 0.000 0.831 34 V CB 1.015 32.617 31.823 -0.367 0.000 1.000 34 V HN 0.784 nan 8.190 nan 0.000 0.433 35 E N 4.871 125.052 120.200 -0.032 0.000 2.227 35 E HA 0.584 4.931 4.350 -0.005 0.000 0.282 35 E C -1.560 175.079 176.600 0.066 0.000 1.015 35 E CA -0.419 55.996 56.400 0.025 0.000 0.823 35 E CB 1.834 31.556 29.700 0.037 0.000 1.081 35 E HN 0.436 nan 8.360 nan 0.000 0.396 36 V N 4.835 124.808 119.914 0.098 0.000 2.531 36 V HA 0.295 4.411 4.120 -0.005 0.000 0.301 36 V C -0.625 175.573 176.094 0.173 0.000 1.034 36 V CA -0.701 61.685 62.300 0.144 0.000 0.865 36 V CB 1.567 33.469 31.823 0.131 0.000 0.995 36 V HN 0.766 nan 8.190 nan 0.000 0.424 37 Q N 3.245 123.188 119.800 0.238 0.000 2.304 37 Q HA 0.413 4.750 4.340 -0.005 0.000 0.270 37 Q C -1.653 174.487 176.000 0.233 0.000 1.035 37 Q CA -0.803 55.130 55.803 0.217 0.000 0.781 37 Q CB 2.235 31.113 28.738 0.233 0.000 1.261 37 Q HN 0.779 nan 8.270 nan 0.000 0.444 38 Y N 4.267 124.612 120.300 0.075 0.000 2.496 38 Y HA 0.386 4.933 4.550 -0.005 0.000 0.334 38 Y C -1.508 174.389 175.900 -0.005 0.000 1.080 38 Y CA 0.056 58.189 58.100 0.055 0.000 1.355 38 Y CB 0.551 39.035 38.460 0.041 0.000 1.193 38 Y HN 0.319 nan 8.280 nan 0.000 0.523 39 V N 7.317 127.057 119.914 -0.290 0.000 2.577 39 V HA 0.158 4.274 4.120 -0.005 0.000 0.303 39 V C -0.184 175.729 176.094 -0.301 0.000 1.042 39 V CA -1.582 60.411 62.300 -0.512 0.000 0.872 39 V CB 1.483 33.045 31.823 -0.434 0.000 0.998 39 V HN 0.893 nan 8.190 nan 0.000 0.423 40 N N 3.048 121.502 118.700 -0.411 0.000 2.138 40 N HA -0.123 4.614 4.740 -0.005 0.000 0.271 40 N C 0.865 176.483 175.510 0.181 0.000 1.272 40 N CA 0.541 53.600 53.050 0.014 0.000 0.819 40 N CB 0.185 38.635 38.487 -0.062 0.000 1.052 40 N HN 0.554 nan 8.380 nan 0.000 0.479 41 F N 2.576 122.602 119.950 0.127 0.000 2.087 41 F HA -0.289 4.235 4.527 -0.006 0.000 0.299 41 F C 2.265 178.201 175.800 0.227 0.000 1.100 41 F CA 1.880 60.011 58.000 0.219 0.000 1.226 41 F CB -0.212 38.903 39.000 0.192 0.000 0.983 41 F HN 0.680 nan 8.300 nan 0.000 0.479 42 Q N -0.603 119.358 119.800 0.269 0.000 2.050 42 Q HA -0.208 4.129 4.340 -0.005 0.000 0.202 42 Q C 1.678 177.666 176.000 -0.019 0.000 0.980 42 Q CA 1.634 57.498 55.803 0.102 0.000 0.840 42 Q CB -0.412 28.358 28.738 0.054 0.000 0.898 42 Q HN 0.367 nan 8.270 nan 0.000 0.424 43 D N 0.512 120.889 120.400 -0.038 0.000 2.310 43 D HA -0.063 4.574 4.640 -0.005 0.000 0.212 43 D C 1.676 177.900 176.300 -0.127 0.000 0.965 43 D CA 0.756 54.687 54.000 -0.116 0.000 0.879 43 D CB -0.025 40.667 40.800 -0.181 0.000 0.921 43 D HN 0.280 nan 8.370 nan 0.000 0.510 44 I N 0.362 120.897 120.570 -0.058 0.000 2.277 44 I HA -0.180 3.987 4.170 -0.005 0.000 0.243 44 I C 2.403 178.515 176.117 -0.009 0.000 1.094 44 I CA 0.738 62.062 61.300 0.039 0.000 1.393 44 I CB -0.061 38.024 38.000 0.141 0.000 1.078 44 I HN -0.093 nan 8.210 nan 0.000 0.417 45 K N 1.050 121.227 120.400 -0.371 0.000 2.002 45 K HA -0.214 4.103 4.320 -0.005 0.000 0.209 45 K C 2.396 178.827 176.600 -0.282 0.000 1.048 45 K CA 2.169 58.025 56.287 -0.719 0.000 0.930 45 K CB -0.081 31.505 32.500 -1.524 0.000 0.714 45 K HN 0.357 nan 8.250 nan 0.000 0.438 46 S N 0.797 116.359 115.700 -0.229 0.000 2.348 46 S HA -0.150 4.317 4.470 -0.005 0.000 0.221 46 S C 1.853 176.424 174.600 -0.048 0.000 1.033 46 S CA 1.192 59.310 58.200 -0.136 0.000 1.010 46 S CB -0.332 62.792 63.200 -0.127 0.000 0.891 46 S HN 0.296 nan 8.310 nan 0.000 0.442 47 K N -0.129 120.260 120.400 -0.018 0.000 2.209 47 K HA 0.006 4.322 4.320 -0.005 0.000 0.204 47 K C 1.846 178.587 176.600 0.236 0.000 1.048 47 K CA 1.206 57.521 56.287 0.048 0.000 0.940 47 K CB -0.364 32.087 32.500 -0.082 0.000 0.729 47 K HN 0.437 nan 8.250 nan 0.000 0.451 48 F N 1.806 121.858 119.950 0.170 0.000 2.146 48 F HA -0.102 4.422 4.527 -0.005 0.000 0.298 48 F C 1.830 177.653 175.800 0.038 0.000 1.096 48 F CA 1.082 59.189 58.000 0.179 0.000 1.275 48 F CB -0.133 38.956 39.000 0.148 0.000 1.008 48 F HN -0.127 nan 8.300 nan 0.000 0.480 49 L N -0.389 120.856 121.223 0.036 0.000 2.083 49 L HA -0.225 4.111 4.340 -0.005 0.000 0.209 49 L C 2.535 179.340 176.870 -0.108 0.000 1.083 49 L CA 1.920 56.718 54.840 -0.070 0.000 0.752 49 L CB -1.138 40.880 42.059 -0.068 0.000 0.899 49 L HN 0.315 nan 8.230 nan 0.000 0.433 50 T N -3.655 110.856 114.554 -0.072 0.000 2.937 50 T HA 0.074 4.421 4.350 -0.005 0.000 0.260 50 T C 1.834 176.490 174.700 -0.073 0.000 1.051 50 T CA 0.662 62.723 62.100 -0.066 0.000 1.141 50 T CB -0.053 68.789 68.868 -0.043 0.000 0.879 50 T HN 0.249 nan 8.240 nan 0.000 0.459 51 A N 1.463 124.247 122.820 -0.059 0.000 1.943 51 A HA 0.657 4.974 4.320 -0.005 0.000 0.213 51 A C 2.734 180.224 177.584 -0.156 0.000 1.181 51 A CA 1.130 53.142 52.037 -0.042 0.000 0.653 51 A CB -1.185 17.881 19.000 0.109 0.000 0.833 51 A HN 0.656 nan 8.150 nan 0.000 0.451 52 A N 0.699 123.300 122.820 -0.365 0.000 1.908 52 A HA -0.033 4.284 4.320 -0.005 0.000 0.218 52 A C 0.128 177.540 177.584 -0.287 0.000 1.181 52 A CA 1.873 53.602 52.037 -0.512 0.000 0.627 52 A CB -1.669 16.631 19.000 -1.166 0.000 0.818 52 A HN 0.444 nan 8.150 nan 0.000 0.445 53 P HA -0.104 nan 4.420 nan 0.000 0.220 53 P C 0.610 177.852 177.300 -0.096 0.000 1.148 53 P CA 0.943 63.961 63.100 -0.136 0.000 0.803 53 P CB 0.022 31.655 31.700 -0.112 0.000 0.782 54 E N -1.224 118.921 120.200 -0.091 0.000 2.437 54 E HA 0.196 4.543 4.350 -0.005 0.000 0.189 54 E C 1.342 177.910 176.600 -0.054 0.000 1.054 54 E CA 0.398 56.763 56.400 -0.060 0.000 0.874 54 E CB -0.747 28.926 29.700 -0.044 0.000 1.011 54 E HN 0.202 nan 8.360 nan 0.000 0.474 55 G N 1.970 110.726 108.800 -0.073 0.000 2.153 55 G HA2 -0.291 3.665 3.960 -0.005 0.000 0.252 55 G HA3 -0.291 3.665 3.960 -0.005 0.000 0.252 55 G C 0.673 175.544 174.900 -0.048 0.000 0.994 55 G CA 0.195 45.259 45.100 -0.060 0.000 0.698 55 G HN 0.215 nan 8.290 nan 0.000 0.521 56 Q N -0.125 119.647 119.800 -0.048 0.000 2.172 56 Q HA 0.305 4.642 4.340 -0.005 0.000 0.217 56 Q C 1.256 177.259 176.000 0.005 0.000 0.832 56 Q CA 0.465 56.269 55.803 0.001 0.000 1.010 56 Q CB 0.935 29.695 28.738 0.037 0.000 1.133 56 Q HN 0.632 nan 8.270 nan 0.000 0.489 57 G N 0.620 109.349 108.800 -0.118 0.000 2.390 57 G HA2 0.452 4.408 3.960 -0.005 0.000 0.270 57 G HA3 0.452 4.408 3.960 -0.005 0.000 0.270 57 G C 0.010 174.728 174.900 -0.302 0.000 1.211 57 G CA -0.028 44.934 45.100 -0.229 0.000 0.842 57 G HN 0.257 nan 8.290 nan 0.000 0.519 58 A N 1.929 124.264 122.820 -0.809 0.000 2.547 58 A HA 0.152 4.469 4.320 -0.005 0.000 0.233 58 A C 1.261 178.645 177.584 -0.333 0.000 1.067 58 A CA 0.275 51.827 52.037 -0.808 0.000 0.763 58 A CB 0.280 18.240 19.000 -1.733 0.000 1.007 58 A HN 0.724 nan 8.150 nan 0.000 0.506 59 D N 0.102 120.371 120.400 -0.218 0.000 2.194 59 D HA 0.053 4.690 4.640 -0.005 0.000 0.204 59 D C 0.251 176.514 176.300 -0.063 0.000 0.964 59 D CA 1.382 55.325 54.000 -0.094 0.000 0.846 59 D CB 0.104 40.857 40.800 -0.078 0.000 0.962 59 D HN 0.515 nan 8.370 nan 0.000 0.490 60 I N 1.283 121.797 120.570 -0.094 0.000 2.582 60 I HA 0.328 4.494 4.170 -0.005 0.000 0.292 60 I C -0.359 175.721 176.117 -0.062 0.000 1.066 60 I CA -0.925 60.360 61.300 -0.025 0.000 1.053 60 I CB 2.597 40.635 38.000 0.063 0.000 1.241 60 I HN -0.177 nan 8.210 nan 0.000 0.421 61 I N 4.111 124.640 120.570 -0.069 0.000 2.892 61 I HA 0.784 4.951 4.170 -0.005 0.000 0.306 61 I C -0.488 175.624 176.117 -0.008 0.000 1.078 61 I CA -0.993 60.275 61.300 -0.052 0.000 1.032 61 I CB 2.110 39.956 38.000 -0.256 0.000 1.229 61 I HN 0.336 nan 8.210 nan 0.000 0.435 62 V N 1.111 121.002 119.914 -0.039 0.000 2.837 62 V HA 1.080 5.197 4.120 -0.005 0.000 0.310 62 V C 0.213 176.128 176.094 -0.298 0.000 1.059 62 V CA 0.320 62.507 62.300 -0.189 0.000 1.004 62 V CB 0.677 32.389 31.823 -0.185 0.000 1.045 62 V HN 1.320 nan 8.190 nan 0.000 0.465 63 G N 0.798 109.339 108.800 -0.432 0.000 2.342 63 G HA2 0.710 4.666 3.960 -0.005 0.000 0.297 63 G HA3 0.710 4.666 3.960 -0.005 0.000 0.297 63 G C -0.939 173.485 174.900 -0.792 0.000 1.313 63 G CA -0.432 43.990 45.100 -1.130 0.000 0.830 63 G HN 1.547 nan 8.290 nan 0.000 0.506 64 A N -0.223 121.672 122.820 -1.541 0.000 2.327 64 A HA 0.569 4.886 4.320 -0.005 0.000 0.283 64 A C 1.319 178.433 177.584 -0.783 0.000 1.127 64 A CA 0.464 52.020 52.037 -0.802 0.000 0.810 64 A CB 0.162 18.697 19.000 -0.775 0.000 1.066 64 A HN 1.487 nan 8.150 nan 0.000 0.492 65 H N 0.987 119.684 119.070 -0.622 0.000 2.489 65 H HA -0.163 4.390 4.556 -0.005 0.000 0.295 65 H C 0.503 175.512 175.328 -0.532 0.000 1.082 65 H CA 2.007 57.421 56.048 -1.058 0.000 1.295 65 H CB -0.270 28.942 29.762 -0.916 0.000 1.380 65 H HN 0.791 nan 8.280 nan 0.000 0.548 66 D N 0.351 120.103 120.400 -1.081 0.000 2.218 66 D HA -0.142 4.495 4.640 -0.005 0.000 0.204 66 D C 1.254 177.486 176.300 -0.113 0.000 0.976 66 D CA 1.107 54.743 54.000 -0.607 0.000 0.853 66 D CB -0.240 40.370 40.800 -0.317 0.000 0.939 66 D HN 0.478 nan 8.370 nan 0.000 0.481 67 W N 0.494 121.628 121.300 -0.277 0.000 2.800 67 W HA 0.139 4.796 4.660 -0.005 0.000 0.249 67 W C 1.738 178.128 176.519 -0.215 0.000 1.294 67 W CA -0.259 56.972 57.345 -0.191 0.000 1.402 67 W CB -1.152 28.226 29.460 -0.137 0.000 1.126 67 W HN -0.081 nan 8.180 nan 0.000 0.652 68 V N 1.077 120.939 119.914 -0.087 0.000 2.332 68 V HA -0.223 3.894 4.120 -0.005 0.000 0.248 68 V C 2.551 178.433 176.094 -0.353 0.000 1.055 68 V CA 2.357 64.557 62.300 -0.167 0.000 1.038 68 V CB -1.406 30.312 31.823 -0.176 0.000 0.651 68 V HN 0.248 nan 8.190 nan 0.000 0.450 69 G N -0.808 107.774 108.800 -0.364 0.000 2.433 69 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.216 69 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.216 69 G C 1.527 176.090 174.900 -0.561 0.000 1.186 69 G CA 1.004 45.691 45.100 -0.688 0.000 0.779 69 G HN 0.569 nan 8.290 nan 0.000 0.543 70 E N 0.052 120.088 120.200 -0.274 0.000 2.038 70 E HA -0.100 4.247 4.350 -0.005 0.000 0.195 70 E C 2.578 179.074 176.600 -0.174 0.000 1.000 70 E CA 0.828 57.119 56.400 -0.182 0.000 0.803 70 E CB -0.256 29.383 29.700 -0.103 0.000 0.750 70 E HN 0.433 nan 8.360 nan 0.000 0.448 71 L N 0.297 121.441 121.223 -0.132 0.000 2.079 71 L HA -0.184 4.152 4.340 -0.005 0.000 0.210 71 L C 2.661 179.440 176.870 -0.152 0.000 1.081 71 L CA 1.101 55.907 54.840 -0.057 0.000 0.752 71 L CB -0.476 41.618 42.059 0.059 0.000 0.896 71 L HN 0.253 nan 8.230 nan 0.000 0.433 72 A N 0.019 122.608 122.820 -0.385 0.000 1.897 72 A HA -0.121 4.196 4.320 -0.005 0.000 0.215 72 A C 2.294 179.708 177.584 -0.283 0.000 1.181 72 A CA 1.590 53.304 52.037 -0.539 0.000 0.620 72 A CB -0.758 17.542 19.000 -1.167 0.000 0.821 72 A HN 0.303 nan 8.150 nan 0.000 0.443 73 V N -1.979 117.753 119.914 -0.304 0.000 2.548 73 V HA -0.103 4.014 4.120 -0.005 0.000 0.249 73 V C 1.377 177.433 176.094 -0.063 0.000 1.055 73 V CA 2.113 64.339 62.300 -0.122 0.000 1.065 73 V CB -1.015 30.743 31.823 -0.108 0.000 0.681 73 V HN 0.410 nan 8.190 nan 0.000 0.462 74 N N 1.406 120.059 118.700 -0.079 0.000 2.521 74 N HA 0.158 4.895 4.740 -0.005 0.000 0.188 74 N C 1.525 177.022 175.510 -0.021 0.000 1.146 74 N CA 1.004 54.026 53.050 -0.045 0.000 0.893 74 N CB 0.184 38.640 38.487 -0.051 0.000 0.975 74 N HN 0.855 nan 8.380 nan 0.000 0.451 75 G N 0.566 109.362 108.800 -0.007 0.000 2.221 75 G HA2 -0.253 3.703 3.960 -0.005 0.000 0.265 75 G HA3 -0.253 3.703 3.960 -0.005 0.000 0.265 75 G C 0.610 175.540 174.900 0.050 0.000 1.041 75 G CA 0.278 45.399 45.100 0.034 0.000 0.807 75 G HN 0.399 nan 8.290 nan 0.000 0.502 76 L N -0.733 120.530 121.223 0.066 0.000 2.638 76 L HA 0.422 4.758 4.340 -0.005 0.000 0.232 76 L C 1.431 178.455 176.870 0.257 0.000 1.099 76 L CA 0.308 55.218 54.840 0.117 0.000 0.883 76 L CB 0.040 42.162 42.059 0.104 0.000 1.136 76 L HN 0.553 nan 8.230 nan 0.000 0.492 77 I N -3.434 117.271 120.570 0.224 0.000 2.689 77 I HA 0.595 4.761 4.170 -0.005 0.000 0.299 77 I C -0.602 175.710 176.117 0.325 0.000 1.059 77 I CA -0.890 60.570 61.300 0.267 0.000 1.055 77 I CB 2.126 40.275 38.000 0.248 0.000 1.243 77 I HN -0.227 nan 8.210 nan 0.000 0.425 78 E N 5.403 125.770 120.200 0.277 0.000 2.216 78 E HA 0.530 4.877 4.350 -0.005 0.000 0.279 78 E C -2.567 174.116 176.600 0.138 0.000 0.997 78 E CA -2.263 54.261 56.400 0.207 0.000 0.817 78 E CB 1.237 31.005 29.700 0.113 0.000 1.096 78 E HN 0.390 nan 8.360 nan 0.000 0.393 79 P HA 0.020 nan 4.420 nan 0.000 0.266 79 P C -0.686 176.531 177.300 -0.138 0.000 1.195 79 P CA 0.122 63.002 63.100 -0.367 0.000 0.768 79 P CB 0.343 31.840 31.700 -0.337 0.000 0.838 80 I N 4.423 124.917 120.570 -0.127 0.000 2.307 80 I HA 0.275 4.442 4.170 -0.005 0.000 0.289 80 I C -2.033 174.092 176.117 0.013 0.000 1.021 80 I CA -2.944 58.347 61.300 -0.015 0.000 1.224 80 I CB 0.431 38.455 38.000 0.040 0.000 1.376 80 I HN 0.153 nan 8.210 nan 0.000 0.470 81 P HA 0.090 nan 4.420 nan 0.000 0.272 81 P C 0.138 177.529 177.300 0.152 0.000 1.223 81 P CA -0.323 62.812 63.100 0.058 0.000 0.784 81 P CB 0.625 32.354 31.700 0.050 0.000 0.923 82 N N 1.529 120.283 118.700 0.090 0.000 2.441 82 N HA 0.125 4.862 4.740 -0.005 0.000 0.251 82 N C -0.928 174.708 175.510 0.210 0.000 1.242 82 N CA 0.204 53.292 53.050 0.063 0.000 0.898 82 N CB 0.158 38.640 38.487 -0.009 0.000 1.100 82 N HN 0.335 nan 8.380 nan 0.000 0.443 83 F N -0.667 119.269 119.950 -0.023 0.000 2.645 83 F HA 0.339 4.862 4.527 -0.006 0.000 0.310 83 F C 1.027 176.830 175.800 0.004 0.000 1.102 83 F CA -1.038 56.958 58.000 -0.007 0.000 0.952 83 F CB 0.967 39.964 39.000 -0.006 0.000 1.326 83 F HN 0.269 nan 8.300 nan 0.000 0.456 84 S N 0.000 115.763 115.700 0.106 0.000 2.402 84 S HA -0.189 4.278 4.470 -0.005 0.000 0.229 84 S C 1.441 176.029 174.600 -0.020 0.000 1.021 84 S CA 2.035 60.244 58.200 0.015 0.000 0.974 84 S CB -0.531 62.703 63.200 0.056 0.000 0.800 84 S HN 0.848 nan 8.310 nan 0.000 0.484 85 D N 0.957 121.404 120.400 0.078 0.000 2.309 85 D HA -0.031 4.606 4.640 -0.005 0.000 0.212 85 D C 1.671 177.992 176.300 0.035 0.000 0.968 85 D CA 0.536 54.605 54.000 0.114 0.000 0.882 85 D CB -0.321 40.683 40.800 0.339 0.000 0.918 85 D HN 0.438 nan 8.370 nan 0.000 0.503 86 L N 0.324 121.354 121.223 -0.322 0.000 2.265 86 L HA -0.160 4.177 4.340 -0.005 0.000 0.215 86 L C 2.334 179.200 176.870 -0.006 0.000 1.117 86 L CA 1.021 55.693 54.840 -0.281 0.000 0.782 86 L CB -0.397 41.273 42.059 -0.649 0.000 0.914 86 L HN 0.177 nan 8.230 nan 0.000 0.441 87 K N -0.359 120.017 120.400 -0.041 0.000 2.360 87 K HA -0.193 4.124 4.320 -0.005 0.000 0.201 87 K C 1.041 177.634 176.600 -0.012 0.000 1.046 87 K CA 1.930 58.204 56.287 -0.021 0.000 0.940 87 K CB -0.472 32.008 32.500 -0.034 0.000 0.748 87 K HN 0.392 nan 8.250 nan 0.000 0.465 88 N N -0.525 118.185 118.700 0.016 0.000 2.336 88 N HA 0.143 4.879 4.740 -0.005 0.000 0.189 88 N C -0.827 174.534 175.510 -0.249 0.000 1.113 88 N CA -0.250 52.727 53.050 -0.122 0.000 0.858 88 N CB 0.180 38.575 38.487 -0.154 0.000 0.970 88 N HN 0.029 nan 8.380 nan 0.000 0.471 89 F N 0.098 119.956 119.950 -0.154 0.000 2.397 89 F HA 0.316 4.841 4.527 -0.003 0.000 0.331 89 F C 0.213 175.925 175.800 -0.147 0.000 1.090 89 F CA -1.117 56.812 58.000 -0.119 0.000 1.065 89 F CB 0.585 39.563 39.000 -0.036 0.000 1.184 89 F HN -0.060 nan 8.300 nan 0.000 0.499 90 Y N 1.930 122.333 120.300 0.172 0.000 2.610 90 Y HA -0.047 4.500 4.550 -0.006 0.000 0.332 90 Y C 1.583 177.551 175.900 0.113 0.000 1.201 90 Y CA 0.087 58.253 58.100 0.111 0.000 1.465 90 Y CB 0.158 38.671 38.460 0.088 0.000 1.283 90 Y HN 0.660 nan 8.280 nan 0.000 0.563 91 E N 0.742 121.075 120.200 0.222 0.000 2.085 91 E HA -0.237 4.109 4.350 -0.005 0.000 0.194 91 E C 2.021 178.698 176.600 0.128 0.000 0.994 91 E CA 1.934 58.413 56.400 0.133 0.000 0.801 91 E CB -0.097 29.656 29.700 0.089 0.000 0.743 91 E HN 0.856 nan 8.360 nan 0.000 0.453 92 T N -1.152 113.485 114.554 0.138 0.000 2.995 92 T HA 0.070 4.416 4.350 -0.005 0.000 0.269 92 T C 1.974 176.724 174.700 0.084 0.000 1.091 92 T CA 0.839 62.987 62.100 0.080 0.000 1.128 92 T CB 0.028 68.920 68.868 0.040 0.000 0.891 92 T HN 0.151 nan 8.240 nan 0.000 0.492 93 A N 1.637 124.552 122.820 0.159 0.000 1.898 93 A HA 0.248 4.564 4.320 -0.005 0.000 0.216 93 A C 2.419 180.128 177.584 0.208 0.000 1.181 93 A CA 1.134 53.285 52.037 0.190 0.000 0.620 93 A CB -0.754 18.421 19.000 0.292 0.000 0.819 93 A HN 0.541 nan 8.150 nan 0.000 0.442 94 L N -0.381 120.941 121.223 0.164 0.000 2.056 94 L HA -0.162 4.174 4.340 -0.005 0.000 0.207 94 L C 2.252 179.203 176.870 0.135 0.000 1.078 94 L CA 1.126 56.033 54.840 0.112 0.000 0.749 94 L CB -0.696 41.381 42.059 0.029 0.000 0.901 94 L HN 0.328 nan 8.230 nan 0.000 0.433 95 N N 0.610 119.371 118.700 0.103 0.000 2.166 95 N HA -0.150 4.586 4.740 -0.005 0.000 0.186 95 N C 1.871 177.439 175.510 0.097 0.000 1.019 95 N CA 1.535 54.637 53.050 0.087 0.000 0.856 95 N CB -0.331 38.188 38.487 0.053 0.000 0.993 95 N HN 0.293 nan 8.380 nan 0.000 0.426 96 A N -0.317 122.538 122.820 0.058 0.000 1.972 96 A HA -0.052 4.265 4.320 -0.005 0.000 0.219 96 A C 1.381 178.960 177.584 -0.008 0.000 1.169 96 A CA 0.896 52.906 52.037 -0.045 0.000 0.635 96 A CB -0.638 18.166 19.000 -0.328 0.000 0.810 96 A HN 0.242 nan 8.150 nan 0.000 0.446 97 F N 0.384 120.408 119.950 0.123 0.000 2.660 97 F HA 0.259 4.783 4.527 -0.005 0.000 0.297 97 F C 0.592 176.527 175.800 0.224 0.000 1.132 97 F CA 0.101 58.201 58.000 0.166 0.000 1.372 97 F CB 0.286 39.356 39.000 0.116 0.000 1.003 97 F HN -0.057 nan 8.300 nan 0.000 0.524 98 S N -0.537 115.335 115.700 0.288 0.000 2.537 98 S HA 0.566 5.033 4.470 -0.005 0.000 0.301 98 S C -1.654 173.172 174.600 0.376 0.000 1.092 98 S CA -0.486 57.905 58.200 0.318 0.000 1.048 98 S CB 2.020 65.332 63.200 0.187 0.000 1.053 98 S HN 0.194 nan 8.310 nan 0.000 0.501 99 Y N -0.122 120.360 120.300 0.302 0.000 2.482 99 Y HA 0.471 5.018 4.550 -0.006 0.000 0.334 99 Y C 0.334 176.372 175.900 0.230 0.000 1.091 99 Y CA 0.043 58.261 58.100 0.196 0.000 1.027 99 Y CB 1.159 39.650 38.460 0.052 0.000 1.306 99 Y HN 0.898 nan 8.280 nan 0.000 0.446 100 G N 3.116 111.596 108.800 -0.535 0.000 2.356 100 G HA2 0.040 3.997 3.960 -0.005 0.000 0.296 100 G HA3 0.040 3.997 3.960 -0.005 0.000 0.296 100 G C 1.085 175.937 174.900 -0.080 0.000 1.022 100 G CA 1.140 46.020 45.100 -0.367 0.000 0.961 100 G HN 2.250 nan 8.290 nan 0.000 0.510 101 G N -1.681 107.097 108.800 -0.036 0.000 2.168 101 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.263 101 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.263 101 G C 0.303 175.218 174.900 0.025 0.000 0.977 101 G CA 1.279 46.378 45.100 -0.001 0.000 0.659 101 G HN 1.050 nan 8.290 nan 0.000 0.533 102 K N -0.631 119.817 120.400 0.080 0.000 2.259 102 K HA 0.644 4.961 4.320 -0.005 0.000 0.252 102 K C -0.519 176.080 176.600 -0.001 0.000 0.936 102 K CA -1.149 55.130 56.287 -0.013 0.000 0.810 102 K CB 2.358 34.789 32.500 -0.115 0.000 1.143 102 K HN 0.089 nan 8.250 nan 0.000 0.427 103 L N 2.647 123.813 121.223 -0.094 0.000 2.319 103 L HA 0.156 4.493 4.340 -0.005 0.000 0.280 103 L C -0.663 176.110 176.870 -0.162 0.000 1.099 103 L CA 0.537 55.366 54.840 -0.018 0.000 0.828 103 L CB 0.120 42.166 42.059 -0.021 0.000 1.150 103 L HN 0.625 nan 8.230 nan 0.000 0.442 104 Y N 3.964 124.380 120.300 0.193 0.000 2.612 104 Y HA 0.608 5.155 4.550 -0.005 0.000 0.250 104 Y C 0.909 176.957 175.900 0.247 0.000 1.175 104 Y CA 0.110 58.334 58.100 0.206 0.000 1.205 104 Y CB 0.829 39.418 38.460 0.215 0.000 1.201 104 Y HN 0.703 nan 8.280 nan 0.000 0.532 105 G N -0.345 108.634 108.800 0.298 0.000 2.506 105 G HA2 0.432 4.389 3.960 -0.005 0.000 0.292 105 G HA3 0.432 4.389 3.960 -0.005 0.000 0.292 105 G C -2.054 172.750 174.900 -0.161 0.000 1.425 105 G CA -0.701 44.425 45.100 0.042 0.000 0.788 105 G HN -0.170 nan 8.290 nan 0.000 0.490 106 I N 2.422 122.854 120.570 -0.230 0.000 2.354 106 I HA 0.350 4.517 4.170 -0.005 0.000 0.286 106 I C -2.195 173.826 176.117 -0.161 0.000 1.007 106 I CA -2.605 58.589 61.300 -0.176 0.000 1.167 106 I CB 1.378 39.370 38.000 -0.014 0.000 1.320 106 I HN 0.187 nan 8.210 nan 0.000 0.458 107 P HA 0.181 nan 4.420 nan 0.000 0.278 107 P C -0.450 177.023 177.300 0.287 0.000 1.238 107 P CA 0.080 63.131 63.100 -0.082 0.000 0.794 107 P CB 0.687 32.444 31.700 0.094 0.000 0.955 108 Y N 0.552 120.961 120.300 0.180 0.000 2.426 108 Y HA 0.742 5.288 4.550 -0.006 0.000 0.249 108 Y C 0.034 176.048 175.900 0.191 0.000 1.103 108 Y CA -0.652 57.593 58.100 0.242 0.000 1.256 108 Y CB 0.187 38.807 38.460 0.266 0.000 1.208 108 Y HN 0.457 nan 8.280 nan 0.000 0.519 109 A N 1.335 124.039 122.820 -0.192 0.000 2.566 109 A HA 0.741 5.058 4.320 -0.005 0.000 0.297 109 A C -1.206 176.331 177.584 -0.079 0.000 1.059 109 A CA -0.781 51.206 52.037 -0.083 0.000 0.691 109 A CB 1.299 20.216 19.000 -0.139 0.000 1.282 109 A HN 0.234 nan 8.150 nan 0.000 0.401 110 M N 0.712 120.313 119.600 0.002 0.000 2.716 110 M HA 0.641 5.118 4.480 -0.005 0.000 0.307 110 M C -0.566 175.735 176.300 0.001 0.000 1.223 110 M CA -0.393 54.907 55.300 -0.001 0.000 0.871 110 M CB 2.507 35.106 32.600 -0.002 0.000 1.739 110 M HN 0.804 nan 8.290 nan 0.000 0.475 111 E N 0.947 121.162 120.200 0.025 0.000 2.294 111 E HA 0.696 5.042 4.350 -0.005 0.000 0.272 111 E C -2.105 174.574 176.600 0.132 0.000 0.896 111 E CA -0.381 56.057 56.400 0.064 0.000 0.802 111 E CB 1.859 31.622 29.700 0.106 0.000 1.267 111 E HN 0.785 nan 8.360 nan 0.000 0.406 112 A N 3.899 126.780 122.820 0.102 0.000 2.594 112 A HA 0.670 4.987 4.320 -0.005 0.000 0.291 112 A C -0.578 177.081 177.584 0.127 0.000 1.105 112 A CA -0.911 51.219 52.037 0.156 0.000 0.694 112 A CB 0.813 19.876 19.000 0.105 0.000 1.291 112 A HN 0.652 nan 8.150 nan 0.000 0.410 113 I N -1.356 119.297 120.570 0.138 0.000 2.764 113 I HA 0.789 4.955 4.170 -0.005 0.000 0.294 113 I C 0.081 176.305 176.117 0.178 0.000 1.045 113 I CA -0.219 61.163 61.300 0.136 0.000 1.340 113 I CB 1.459 39.547 38.000 0.148 0.000 1.436 113 I HN 0.985 nan 8.210 nan 0.000 0.567 114 A N 4.392 127.338 122.820 0.211 0.000 2.529 114 A HA 0.621 4.938 4.320 -0.005 0.000 0.296 114 A C -1.257 176.364 177.584 0.061 0.000 1.205 114 A CA -0.782 51.313 52.037 0.098 0.000 0.671 114 A CB 0.991 19.987 19.000 -0.006 0.000 1.301 114 A HN 0.765 nan 8.150 nan 0.000 0.450 115 L N 1.256 122.505 121.223 0.044 0.000 2.433 115 L HA 0.479 4.815 4.340 -0.005 0.000 0.275 115 L C -0.797 176.124 176.870 0.085 0.000 1.128 115 L CA 0.522 55.423 54.840 0.101 0.000 0.875 115 L CB -0.552 41.580 42.059 0.120 0.000 1.171 115 L HN 0.386 nan 8.230 nan 0.000 0.463 116 I N 6.774 127.357 120.570 0.021 0.000 2.378 116 I HA 0.367 4.534 4.170 -0.005 0.000 0.291 116 I C -0.882 175.237 176.117 0.004 0.000 0.992 116 I CA -0.829 60.418 61.300 -0.089 0.000 1.154 116 I CB 1.044 38.845 38.000 -0.332 0.000 1.315 116 I HN 0.601 nan 8.210 nan 0.000 0.448 117 Y N 3.601 123.987 120.300 0.143 0.000 2.524 117 Y HA 0.516 5.062 4.550 -0.006 0.000 0.347 117 Y C -0.753 175.443 175.900 0.494 0.000 1.005 117 Y CA -1.315 56.991 58.100 0.344 0.000 1.025 117 Y CB 1.032 39.608 38.460 0.194 0.000 1.275 117 Y HN 0.413 nan 8.280 nan 0.000 0.460 118 N N 2.853 121.860 118.700 0.513 0.000 2.437 118 N HA 0.150 4.887 4.740 -0.005 0.000 0.243 118 N C 0.220 175.848 175.510 0.197 0.000 1.041 118 N CA -0.077 53.083 53.050 0.183 0.000 0.940 118 N CB 1.164 39.673 38.487 0.037 0.000 1.133 118 N HN 0.886 nan 8.380 nan 0.000 0.506 119 K N 1.657 122.109 120.400 0.087 0.000 2.209 119 K HA -0.105 4.212 4.320 -0.005 0.000 0.204 119 K C 0.416 177.012 176.600 -0.006 0.000 1.048 119 K CA 0.975 57.324 56.287 0.103 0.000 0.940 119 K CB 0.314 32.827 32.500 0.021 0.000 0.729 119 K HN 0.492 nan 8.250 nan 0.000 0.451 120 D N -0.490 119.821 120.400 -0.149 0.000 2.263 120 D HA -0.149 4.488 4.640 -0.005 0.000 0.208 120 D C 1.151 177.147 176.300 -0.507 0.000 0.971 120 D CA 1.315 55.099 54.000 -0.360 0.000 0.867 120 D CB 0.078 40.551 40.800 -0.546 0.000 0.929 120 D HN 0.311 nan 8.370 nan 0.000 0.492 121 Y N -0.974 119.313 120.300 -0.021 0.000 2.558 121 Y HA 0.213 4.760 4.550 -0.005 0.000 0.273 121 Y C 0.813 176.759 175.900 0.076 0.000 1.100 121 Y CA -0.005 58.090 58.100 -0.008 0.000 1.276 121 Y CB 0.996 39.406 38.460 -0.083 0.000 1.196 121 Y HN -0.300 nan 8.280 nan 0.000 0.527 122 V N 1.810 121.870 119.914 0.243 0.000 2.465 122 V HA 0.216 4.333 4.120 -0.005 0.000 0.263 122 V C -2.004 174.203 176.094 0.188 0.000 0.981 122 V CA -1.451 60.963 62.300 0.190 0.000 0.838 122 V CB 1.220 33.154 31.823 0.184 0.000 1.068 122 V HN -0.047 nan 8.190 nan 0.000 0.458 123 P HA -0.166 nan 4.420 nan 0.000 0.217 123 P C 0.486 177.859 177.300 0.122 0.000 1.162 123 P CA 1.516 64.683 63.100 0.111 0.000 0.901 123 P CB 0.391 32.124 31.700 0.055 0.000 0.793 124 E N -0.790 119.417 120.200 0.012 0.000 2.187 124 E HA 0.277 4.624 4.350 -0.005 0.000 0.268 124 E C -2.365 174.079 176.600 -0.260 0.000 0.896 124 E CA -2.271 54.081 56.400 -0.079 0.000 0.766 124 E CB 1.661 31.334 29.700 -0.045 0.000 1.142 124 E HN 0.118 nan 8.360 nan 0.000 0.408 125 P HA 0.239 nan 4.420 nan 0.000 0.278 125 P C -2.511 174.621 177.300 -0.280 0.000 1.238 125 P CA -1.422 61.306 63.100 -0.621 0.000 0.794 125 P CB 0.011 31.185 31.700 -0.876 0.000 0.955 126 P HA 0.159 nan 4.420 nan 0.000 0.269 126 P C 0.250 177.485 177.300 -0.107 0.000 1.209 126 P CA 0.009 63.032 63.100 -0.128 0.000 0.776 126 P CB 1.085 32.718 31.700 -0.113 0.000 0.876 127 K N 0.016 120.367 120.400 -0.081 0.000 2.334 127 K HA 0.090 4.407 4.320 -0.005 0.000 0.195 127 K C 0.969 177.534 176.600 -0.059 0.000 1.045 127 K CA 0.694 56.944 56.287 -0.063 0.000 1.004 127 K CB 0.217 32.687 32.500 -0.050 0.000 0.837 127 K HN 0.645 nan 8.250 nan 0.000 0.510 128 T N -2.874 111.640 114.554 -0.067 0.000 2.901 128 T HA 0.291 4.637 4.350 -0.005 0.000 0.293 128 T C 0.872 175.514 174.700 -0.096 0.000 1.084 128 T CA -0.902 61.155 62.100 -0.072 0.000 1.008 128 T CB 1.450 70.280 68.868 -0.062 0.000 1.170 128 T HN -0.303 nan 8.240 nan 0.000 0.509 129 M N 0.863 120.395 119.600 -0.114 0.000 2.229 129 M HA -0.031 4.445 4.480 -0.005 0.000 0.264 129 M C 1.304 177.514 176.300 -0.149 0.000 1.063 129 M CA 1.336 56.538 55.300 -0.163 0.000 1.114 129 M CB -1.397 31.077 32.600 -0.211 0.000 1.387 129 M HN 0.687 nan 8.290 nan 0.000 0.420 130 D N 0.510 120.846 120.400 -0.107 0.000 2.123 130 D HA -0.158 4.479 4.640 -0.005 0.000 0.196 130 D C 1.949 178.202 176.300 -0.078 0.000 0.992 130 D CA 1.229 55.178 54.000 -0.084 0.000 0.833 130 D CB -0.178 40.586 40.800 -0.059 0.000 0.954 130 D HN 0.492 nan 8.370 nan 0.000 0.455 131 E N 0.240 120.394 120.200 -0.077 0.000 2.072 131 E HA -0.113 4.233 4.350 -0.005 0.000 0.191 131 E C 2.264 178.816 176.600 -0.080 0.000 0.985 131 E CA 0.195 56.554 56.400 -0.068 0.000 0.801 131 E CB -0.118 29.543 29.700 -0.065 0.000 0.750 131 E HN 0.191 nan 8.360 nan 0.000 0.452 132 L N 1.041 122.195 121.223 -0.115 0.000 2.042 132 L HA -0.207 4.129 4.340 -0.005 0.000 0.210 132 L C 2.199 178.989 176.870 -0.134 0.000 1.076 132 L CA 1.343 56.096 54.840 -0.146 0.000 0.749 132 L CB -0.094 41.814 42.059 -0.250 0.000 0.893 132 L HN 0.120 nan 8.230 nan 0.000 0.432 133 I N -0.297 120.191 120.570 -0.137 0.000 2.179 133 I HA -0.294 3.873 4.170 -0.005 0.000 0.242 133 I C 2.413 178.504 176.117 -0.043 0.000 1.088 133 I CA 1.500 62.742 61.300 -0.097 0.000 1.357 133 I CB -0.347 37.596 38.000 -0.096 0.000 1.051 133 I HN 0.320 nan 8.210 nan 0.000 0.409 134 E N 0.816 120.992 120.200 -0.040 0.000 2.085 134 E HA -0.241 4.105 4.350 -0.005 0.000 0.194 134 E C 2.242 178.842 176.600 -0.000 0.000 0.994 134 E CA 1.486 57.875 56.400 -0.019 0.000 0.801 134 E CB -0.137 29.550 29.700 -0.021 0.000 0.743 134 E HN 0.503 nan 8.360 nan 0.000 0.453 135 I N 0.856 121.425 120.570 -0.001 0.000 2.286 135 I HA -0.216 3.951 4.170 -0.005 0.000 0.245 135 I C 2.539 178.691 176.117 0.058 0.000 1.104 135 I CA 0.766 62.084 61.300 0.029 0.000 1.397 135 I CB -0.277 37.735 38.000 0.019 0.000 1.072 135 I HN 0.074 nan 8.210 nan 0.000 0.417 136 A N 0.995 123.844 122.820 0.048 0.000 1.883 136 A HA -0.267 4.049 4.320 -0.005 0.000 0.217 136 A C 2.315 179.943 177.584 0.075 0.000 1.186 136 A CA 1.891 53.979 52.037 0.086 0.000 0.624 136 A CB -0.544 18.514 19.000 0.098 0.000 0.822 136 A HN 0.305 nan 8.150 nan 0.000 0.444 137 K N -0.990 119.438 120.400 0.047 0.000 1.991 137 K HA -0.263 4.054 4.320 -0.005 0.000 0.212 137 K C 2.440 179.063 176.600 0.039 0.000 1.049 137 K CA 1.932 58.241 56.287 0.037 0.000 0.932 137 K CB -0.239 32.271 32.500 0.017 0.000 0.717 137 K HN 0.657 nan 8.250 nan 0.000 0.441 138 Q N 0.762 120.586 119.800 0.039 0.000 2.152 138 Q HA -0.184 4.152 4.340 -0.005 0.000 0.206 138 Q C 1.873 177.914 176.000 0.068 0.000 0.985 138 Q CA 1.474 57.298 55.803 0.035 0.000 0.863 138 Q CB 0.077 28.838 28.738 0.038 0.000 0.904 138 Q HN 0.229 nan 8.270 nan 0.000 0.422 139 I N 0.934 121.587 120.570 0.138 0.000 2.286 139 I HA -0.199 3.967 4.170 -0.005 0.000 0.245 139 I C 1.580 177.826 176.117 0.215 0.000 1.104 139 I CA 1.190 62.649 61.300 0.265 0.000 1.397 139 I CB -1.120 36.993 38.000 0.188 0.000 1.072 139 I HN 0.290 nan 8.210 nan 0.000 0.417 140 D N 0.734 121.201 120.400 0.111 0.000 2.117 140 D HA -0.151 4.485 4.640 -0.005 0.000 0.197 140 D C 1.353 177.683 176.300 0.050 0.000 0.987 140 D CA 1.074 55.119 54.000 0.076 0.000 0.829 140 D CB -0.030 40.804 40.800 0.056 0.000 0.961 140 D HN 0.214 nan 8.370 nan 0.000 0.460 141 E N 0.346 120.560 120.200 0.022 0.000 2.490 141 E HA 0.127 4.473 4.350 -0.005 0.000 0.232 141 E C 0.192 176.745 176.600 -0.079 0.000 1.091 141 E CA 0.031 56.421 56.400 -0.018 0.000 1.050 141 E CB 0.467 30.159 29.700 -0.013 0.000 1.342 141 E HN 0.341 nan 8.360 nan 0.000 0.454 142 E N 0.465 120.582 120.200 -0.137 0.000 2.063 142 E HA -0.033 4.314 4.350 -0.005 0.000 0.261 142 E C -0.150 176.184 176.600 -0.443 0.000 1.078 142 E CA 0.058 56.241 56.400 -0.361 0.000 1.828 142 E CB -0.403 28.941 29.700 -0.594 0.000 3.457 142 E HN 0.176 nan 8.360 nan 0.000 1.008 143 F N 2.130 122.083 119.950 0.005 0.000 2.663 143 F HA 0.390 4.913 4.527 -0.006 0.000 0.299 143 F C 1.167 176.958 175.800 -0.014 0.000 1.143 143 F CA 0.556 58.555 58.000 -0.001 0.000 1.387 143 F CB 0.863 39.852 39.000 -0.019 0.000 1.019 143 F HN 0.283 nan 8.300 nan 0.000 0.523 144 G N 0.871 109.714 108.800 0.072 0.000 2.424 144 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.294 144 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.294 144 G C 1.243 176.174 174.900 0.052 0.000 0.939 144 G CA 0.384 45.511 45.100 0.045 0.000 1.143 144 G HN 1.160 nan 8.290 nan 0.000 0.507 145 G N -0.256 108.577 108.800 0.056 0.000 2.321 145 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.287 145 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.287 145 G C 0.878 175.790 174.900 0.020 0.000 1.018 145 G CA 1.395 46.514 45.100 0.032 0.000 0.855 145 G HN 1.688 nan 8.290 nan 0.000 0.507 146 E N -1.930 118.287 120.200 0.029 0.000 2.447 146 E HA 0.314 4.661 4.350 -0.005 0.000 0.204 146 E C 0.403 176.968 176.600 -0.059 0.000 0.977 146 E CA 0.199 56.598 56.400 -0.002 0.000 0.950 146 E CB 0.570 30.282 29.700 0.019 0.000 0.975 146 E HN 0.384 nan 8.360 nan 0.000 0.496 147 V N 2.950 122.813 119.914 -0.085 0.000 2.378 147 V HA 0.341 4.458 4.120 -0.005 0.000 0.288 147 V C -0.212 175.788 176.094 -0.158 0.000 1.016 147 V CA -0.998 61.157 62.300 -0.242 0.000 0.840 147 V CB 1.323 32.789 31.823 -0.595 0.000 0.994 147 V HN 0.169 nan 8.190 nan 0.000 0.431 148 R N 2.924 123.343 120.500 -0.135 0.000 2.401 148 R HA 0.214 4.551 4.340 -0.005 0.000 0.299 148 R C 1.466 177.740 176.300 -0.043 0.000 1.064 148 R CA 0.425 56.488 56.100 -0.062 0.000 1.000 148 R CB 1.030 31.299 30.300 -0.051 0.000 0.973 148 R HN 0.902 nan 8.270 nan 0.000 0.438 149 G N 2.303 111.123 108.800 0.034 0.000 2.408 149 G HA2 -0.181 3.775 3.960 -0.005 0.000 0.217 149 G HA3 -0.181 3.775 3.960 -0.005 0.000 0.217 149 G C -0.005 175.025 174.900 0.217 0.000 1.150 149 G CA 0.609 45.768 45.100 0.098 0.000 0.776 149 G HN 0.492 nan 8.290 nan 0.000 0.542 150 F N 0.166 120.133 119.950 0.028 0.000 2.605 150 F HA 0.638 5.161 4.527 -0.006 0.000 0.320 150 F C -1.527 174.295 175.800 0.037 0.000 1.159 150 F CA -1.806 56.221 58.000 0.046 0.000 0.999 150 F CB 1.389 40.423 39.000 0.057 0.000 1.258 150 F HN -0.100 nan 8.300 nan 0.000 0.464 151 I N 5.012 125.184 120.570 -0.663 0.000 2.582 151 I HA 0.604 4.770 4.170 -0.005 0.000 0.292 151 I C -0.401 175.221 176.117 -0.825 0.000 1.066 151 I CA -0.640 60.298 61.300 -0.604 0.000 1.053 151 I CB 2.358 40.185 38.000 -0.289 0.000 1.241 151 I HN 0.649 nan 8.210 nan 0.000 0.421 152 T N 1.919 116.116 114.554 -0.594 0.000 2.778 152 T HA 0.292 4.639 4.350 -0.005 0.000 0.293 152 T C -0.918 173.645 174.700 -0.228 0.000 1.144 152 T CA -0.400 61.480 62.100 -0.367 0.000 1.010 152 T CB 2.019 70.769 68.868 -0.196 0.000 1.325 152 T HN 0.480 nan 8.240 nan 0.000 0.515 153 S N 1.371 116.927 115.700 -0.241 0.000 2.701 153 S HA 0.463 4.929 4.470 -0.005 0.000 0.317 153 S C 1.388 176.021 174.600 0.055 0.000 1.149 153 S CA 0.017 58.141 58.200 -0.128 0.000 1.052 153 S CB -0.557 62.505 63.200 -0.229 0.000 1.257 153 S HN 0.765 nan 8.310 nan 0.000 0.532 154 A N 4.329 127.182 122.820 0.056 0.000 1.978 154 A HA 0.068 4.385 4.320 -0.005 0.000 0.220 154 A C 1.898 179.570 177.584 0.146 0.000 1.170 154 A CA 1.588 53.693 52.037 0.115 0.000 0.636 154 A CB -0.484 18.573 19.000 0.094 0.000 0.810 154 A HN 1.039 nan 8.150 nan 0.000 0.448 155 A N -1.089 121.813 122.820 0.136 0.000 2.500 155 A HA 0.392 4.709 4.320 -0.005 0.000 0.267 155 A C 0.376 178.080 177.584 0.200 0.000 1.290 155 A CA -0.067 52.059 52.037 0.148 0.000 0.928 155 A CB -0.108 18.958 19.000 0.111 0.000 1.066 155 A HN 0.474 nan 8.150 nan 0.000 0.516 156 E N -0.286 120.068 120.200 0.257 0.000 2.114 156 E HA 0.355 4.702 4.350 -0.005 0.000 0.266 156 E C 0.278 177.150 176.600 0.454 0.000 0.896 156 E CA -0.718 55.897 56.400 0.357 0.000 0.750 156 E CB 0.446 30.384 29.700 0.396 0.000 1.121 156 E HN 0.267 nan 8.360 nan 0.000 0.413 157 F N 5.516 125.654 119.950 0.312 0.000 2.115 157 F HA -0.316 4.208 4.527 -0.005 0.000 0.300 157 F C 1.408 177.442 175.800 0.390 0.000 1.092 157 F CA 1.923 60.108 58.000 0.309 0.000 1.245 157 F CB -0.482 38.720 39.000 0.337 0.000 0.995 157 F HN 0.728 nan 8.300 nan 0.000 0.481 158 Y N -0.512 119.911 120.300 0.206 0.000 2.207 158 Y HA -0.303 4.243 4.550 -0.006 0.000 0.287 158 Y C 2.048 177.835 175.900 -0.188 0.000 1.156 158 Y CA 2.245 60.369 58.100 0.040 0.000 1.182 158 Y CB -0.875 37.507 38.460 -0.130 0.000 0.979 158 Y HN 0.163 nan 8.280 nan 0.000 0.521 159 Y N -1.153 119.223 120.300 0.126 0.000 2.395 159 Y HA -0.109 4.437 4.550 -0.006 0.000 0.293 159 Y C 2.019 177.785 175.900 -0.224 0.000 1.123 159 Y CA 0.493 58.579 58.100 -0.022 0.000 1.227 159 Y CB -0.068 38.458 38.460 0.110 0.000 1.012 159 Y HN 0.105 nan 8.280 nan 0.000 0.552 160 I N -0.573 119.961 120.570 -0.060 0.000 3.226 160 I HA -0.020 4.146 4.170 -0.005 0.000 0.277 160 I C 2.400 178.298 176.117 -0.366 0.000 1.243 160 I CA 0.589 61.774 61.300 -0.191 0.000 1.459 160 I CB -1.668 36.395 38.000 0.105 0.000 1.093 160 I HN 0.112 nan 8.210 nan 0.000 0.453 161 A N 2.274 124.783 122.820 -0.518 0.000 1.927 161 A HA -0.160 4.156 4.320 -0.005 0.000 0.220 161 A C 0.068 177.122 177.584 -0.884 0.000 1.185 161 A CA 1.952 53.388 52.037 -1.002 0.000 0.639 161 A CB -2.015 16.127 19.000 -1.431 0.000 0.820 161 A HN 0.288 nan 8.150 nan 0.000 0.451 162 P HA -0.115 nan 4.420 nan 0.000 0.219 162 P C 0.925 178.173 177.300 -0.087 0.000 1.146 162 P CA 0.896 63.805 63.100 -0.317 0.000 0.808 162 P CB -0.141 31.384 31.700 -0.293 0.000 0.779 163 F N -1.062 118.808 119.950 -0.133 0.000 2.163 163 F HA -0.013 4.510 4.527 -0.006 0.000 0.297 163 F C 2.307 178.105 175.800 -0.004 0.000 1.094 163 F CA 0.149 58.122 58.000 -0.044 0.000 1.290 163 F CB -1.673 37.349 39.000 0.037 0.000 1.017 163 F HN -0.146 nan 8.300 nan 0.000 0.483 164 I N -0.962 119.638 120.570 0.050 0.000 2.179 164 I HA -0.311 3.856 4.170 -0.005 0.000 0.242 164 I C 2.260 178.423 176.117 0.077 0.000 1.088 164 I CA 1.338 62.632 61.300 -0.010 0.000 1.357 164 I CB -0.477 37.401 38.000 -0.203 0.000 1.051 164 I HN -0.039 nan 8.210 nan 0.000 0.409 165 F N 0.772 120.728 119.950 0.009 0.000 2.234 165 F HA 0.069 4.592 4.527 -0.006 0.000 0.296 165 F C 2.562 178.365 175.800 0.005 0.000 1.089 165 F CA 0.665 58.656 58.000 -0.016 0.000 1.343 165 F CB -1.855 37.069 39.000 -0.125 0.000 1.040 165 F HN -0.004 nan 8.300 nan 0.000 0.498 166 G N -0.892 107.991 108.800 0.138 0.000 2.505 166 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.220 166 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.220 166 G C 1.248 176.126 174.900 -0.038 0.000 1.145 166 G CA 0.884 45.980 45.100 -0.008 0.000 0.761 166 G HN 0.358 nan 8.290 nan 0.000 0.571 167 Y N 0.379 120.742 120.300 0.105 0.000 2.490 167 Y HA 0.361 4.908 4.550 -0.005 0.000 0.281 167 Y C 2.038 177.994 175.900 0.093 0.000 1.174 167 Y CA -0.148 57.998 58.100 0.077 0.000 1.295 167 Y CB 0.345 38.837 38.460 0.055 0.000 1.062 167 Y HN 0.340 nan 8.280 nan 0.000 0.522 168 G N -0.808 108.146 108.800 0.257 0.000 2.148 168 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.203 168 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.203 168 G C 0.725 175.789 174.900 0.274 0.000 0.993 168 G CA -0.233 45.010 45.100 0.238 0.000 0.661 168 G HN 0.702 nan 8.290 nan 0.000 0.518 169 G N -0.231 108.731 108.800 0.270 0.000 2.636 169 G HA2 0.684 4.641 3.960 -0.005 0.000 0.246 169 G HA3 0.684 4.641 3.960 -0.005 0.000 0.246 169 G C -0.274 174.857 174.900 0.386 0.000 1.216 169 G CA 0.402 45.632 45.100 0.217 0.000 0.854 169 G HN 1.732 nan 8.290 nan 0.000 0.572 170 Y N -2.096 118.335 120.300 0.217 0.000 2.604 170 Y HA 0.500 5.047 4.550 -0.006 0.000 0.331 170 Y C 0.119 176.052 175.900 0.056 0.000 1.158 170 Y CA -1.295 56.845 58.100 0.066 0.000 1.056 170 Y CB 0.427 38.860 38.460 -0.045 0.000 1.330 170 Y HN 0.295 nan 8.280 nan 0.000 0.457 171 V N 0.472 120.463 119.914 0.127 0.000 2.249 171 V HA 0.009 4.125 4.120 -0.005 0.000 0.239 171 V C -0.229 175.703 176.094 -0.270 0.000 1.038 171 V CA 1.167 63.364 62.300 -0.171 0.000 1.005 171 V CB -0.415 31.240 31.823 -0.280 0.000 0.646 171 V HN 0.616 nan 8.190 nan 0.000 0.455 172 F N 0.007 120.117 119.950 0.266 0.000 2.507 172 F HA 0.597 5.120 4.527 -0.006 0.000 0.325 172 F C -0.010 175.882 175.800 0.154 0.000 1.116 172 F CA -1.707 56.425 58.000 0.220 0.000 0.930 172 F CB 1.188 40.257 39.000 0.116 0.000 1.146 172 F HN -0.182 nan 8.300 nan 0.000 0.447 173 K N 2.370 122.923 120.400 0.255 0.000 2.511 173 K HA 0.011 4.328 4.320 -0.005 0.000 0.280 173 K C -0.431 176.106 176.600 -0.105 0.000 1.008 173 K CA 0.440 56.596 56.287 -0.218 0.000 1.050 173 K CB 0.251 32.639 32.500 -0.187 0.000 0.889 173 K HN 0.636 nan 8.250 nan 0.000 0.484 174 Q N 2.983 122.673 119.800 -0.184 0.000 2.349 174 Q HA 0.169 4.506 4.340 -0.005 0.000 0.254 174 Q C -0.218 175.724 176.000 -0.097 0.000 0.980 174 Q CA -0.422 55.324 55.803 -0.095 0.000 0.924 174 Q CB 1.178 29.863 28.738 -0.089 0.000 1.209 174 Q HN 0.822 nan 8.270 nan 0.000 0.445 175 T N -2.004 112.510 114.554 -0.066 0.000 2.905 175 T HA 0.197 4.544 4.350 -0.005 0.000 0.283 175 T C 1.011 175.684 174.700 -0.045 0.000 1.031 175 T CA -0.724 61.341 62.100 -0.059 0.000 1.002 175 T CB 1.241 70.077 68.868 -0.054 0.000 1.200 175 T HN 0.692 nan 8.240 nan 0.000 0.560 176 E N 0.035 120.212 120.200 -0.039 0.000 2.268 176 E HA -0.046 4.300 4.350 -0.005 0.000 0.195 176 E C 1.173 177.752 176.600 -0.035 0.000 0.995 176 E CA 0.522 56.904 56.400 -0.030 0.000 0.836 176 E CB -0.008 29.677 29.700 -0.024 0.000 0.763 176 E HN 0.344 nan 8.360 nan 0.000 0.491 177 K N 0.805 121.176 120.400 -0.048 0.000 2.397 177 K HA 0.256 4.573 4.320 -0.005 0.000 0.202 177 K C 0.360 176.894 176.600 -0.110 0.000 1.022 177 K CA 0.610 56.859 56.287 -0.064 0.000 1.141 177 K CB 1.218 33.683 32.500 -0.057 0.000 0.857 177 K HN 0.305 nan 8.250 nan 0.000 0.514 178 G N 0.710 109.451 108.800 -0.099 0.000 2.373 178 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.634 178 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.634 178 G C -1.110 173.734 174.900 -0.092 0.000 1.267 178 G CA -1.086 43.933 45.100 -0.136 0.000 1.008 178 G HN 0.064 nan 8.290 nan 0.000 0.497 179 L N 1.008 122.184 121.223 -0.078 0.000 2.418 179 L HA 0.261 4.598 4.340 -0.005 0.000 0.274 179 L C 0.145 176.979 176.870 -0.060 0.000 1.135 179 L CA -0.335 54.496 54.840 -0.015 0.000 0.870 179 L CB 0.686 42.773 42.059 0.046 0.000 1.154 179 L HN 0.569 nan 8.230 nan 0.000 0.462 180 D N 3.206 123.601 120.400 -0.008 0.000 2.374 180 D HA 0.086 4.723 4.640 -0.005 0.000 0.240 180 D C 0.994 177.315 176.300 0.035 0.000 1.229 180 D CA -0.382 53.615 54.000 -0.004 0.000 0.895 180 D CB 1.460 42.271 40.800 0.019 0.000 1.046 180 D HN 0.345 nan 8.370 nan 0.000 0.498 181 V N 1.627 121.468 119.914 -0.122 0.000 3.305 181 V HA -0.050 4.066 4.120 -0.005 0.000 0.269 181 V C 1.074 177.206 176.094 0.064 0.000 1.157 181 V CA 1.117 63.265 62.300 -0.252 0.000 1.157 181 V CB -0.801 30.689 31.823 -0.556 0.000 0.772 181 V HN 0.345 nan 8.190 nan 0.000 0.498 182 N N 0.444 119.185 118.700 0.069 0.000 2.392 182 N HA 0.023 4.760 4.740 -0.005 0.000 0.177 182 N C 0.427 176.020 175.510 0.138 0.000 1.066 182 N CA 0.594 53.700 53.050 0.093 0.000 0.895 182 N CB 0.124 38.641 38.487 0.050 0.000 0.988 182 N HN 0.448 nan 8.380 nan 0.000 0.457 183 D N 1.379 121.890 120.400 0.185 0.000 2.485 183 D HA 0.203 4.840 4.640 -0.005 0.000 0.221 183 D C -0.807 175.716 176.300 0.372 0.000 1.112 183 D CA -0.269 53.872 54.000 0.235 0.000 0.911 183 D CB 0.092 41.009 40.800 0.196 0.000 1.019 183 D HN 0.092 nan 8.370 nan 0.000 0.516 184 I N 2.111 122.824 120.570 0.237 0.000 2.331 184 I HA 0.330 4.496 4.170 -0.005 0.000 0.292 184 I C 1.411 177.437 176.117 -0.151 0.000 0.998 184 I CA -0.624 60.740 61.300 0.106 0.000 1.267 184 I CB 2.016 40.047 38.000 0.051 0.000 1.386 184 I HN 0.431 nan 8.210 nan 0.000 0.476 185 G N 6.353 114.797 108.800 -0.594 0.000 3.805 185 G HA2 0.280 4.237 3.960 -0.005 0.000 0.290 185 G HA3 0.280 4.237 3.960 -0.005 0.000 0.290 185 G C 0.732 175.289 174.900 -0.572 0.000 1.077 185 G CA -0.182 44.248 45.100 -1.118 0.000 0.852 185 G HN 0.571 nan 8.290 nan 0.000 0.531 186 L N 0.312 121.343 121.223 -0.321 0.000 2.612 186 L HA 0.301 4.638 4.340 -0.005 0.000 0.230 186 L C 1.769 178.544 176.870 -0.158 0.000 1.140 186 L CA 0.400 55.116 54.840 -0.206 0.000 0.896 186 L CB 0.526 42.449 42.059 -0.227 0.000 1.065 186 L HN 0.323 nan 8.230 nan 0.000 0.447 187 A N -0.739 121.990 122.820 -0.151 0.000 2.569 187 A HA 0.184 4.501 4.320 -0.005 0.000 0.284 187 A C 0.259 177.792 177.584 -0.085 0.000 0.948 187 A CA -0.542 51.435 52.037 -0.100 0.000 1.007 187 A CB -0.183 18.768 19.000 -0.082 0.000 1.232 187 A HN 0.366 nan 8.150 nan 0.000 0.530 188 N N -0.014 118.623 118.700 -0.105 0.000 2.366 188 N HA 0.162 4.899 4.740 -0.005 0.000 0.277 188 N C 0.530 176.018 175.510 -0.038 0.000 1.275 188 N CA 0.123 53.135 53.050 -0.064 0.000 0.964 188 N CB 0.191 38.638 38.487 -0.066 0.000 1.167 188 N HN 0.193 nan 8.380 nan 0.000 0.568 189 E N -0.999 119.191 120.200 -0.017 0.000 2.072 189 E HA -0.069 4.278 4.350 -0.005 0.000 0.191 189 E C 1.817 178.395 176.600 -0.037 0.000 0.985 189 E CA 1.352 57.735 56.400 -0.029 0.000 0.801 189 E CB -0.584 29.105 29.700 -0.019 0.000 0.750 189 E HN 0.777 nan 8.360 nan 0.000 0.452 190 G N 1.277 110.089 108.800 0.019 0.000 2.446 190 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.217 190 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.217 190 G C 1.693 176.641 174.900 0.080 0.000 1.168 190 G CA 1.036 46.187 45.100 0.085 0.000 0.771 190 G HN 0.363 nan 8.290 nan 0.000 0.551 191 A N 0.608 123.454 122.820 0.043 0.000 1.902 191 A HA 0.055 4.372 4.320 -0.005 0.000 0.217 191 A C 2.425 180.013 177.584 0.007 0.000 1.181 191 A CA 1.359 53.414 52.037 0.030 0.000 0.623 191 A CB -0.360 18.622 19.000 -0.029 0.000 0.818 191 A HN 0.383 nan 8.150 nan 0.000 0.443 192 I N -0.691 119.861 120.570 -0.030 0.000 2.179 192 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 192 I C 2.524 178.598 176.117 -0.071 0.000 1.088 192 I CA 1.870 63.143 61.300 -0.045 0.000 1.357 192 I CB -0.212 37.756 38.000 -0.054 0.000 1.051 192 I HN 0.308 nan 8.210 nan 0.000 0.409 193 K N 0.839 121.151 120.400 -0.147 0.000 2.103 193 K HA -0.158 4.159 4.320 -0.005 0.000 0.207 193 K C 2.096 178.572 176.600 -0.207 0.000 1.048 193 K CA 1.524 57.614 56.287 -0.327 0.000 0.930 193 K CB -0.357 31.722 32.500 -0.702 0.000 0.716 193 K HN 0.419 nan 8.250 nan 0.000 0.444 194 G N -0.144 108.689 108.800 0.055 0.000 2.402 194 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.216 194 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.216 194 G C 1.392 176.412 174.900 0.199 0.000 1.162 194 G CA 0.822 46.092 45.100 0.282 0.000 0.777 194 G HN 0.195 nan 8.290 nan 0.000 0.539 195 V N 0.496 120.484 119.914 0.123 0.000 2.591 195 V HA -0.050 4.066 4.120 -0.005 0.000 0.249 195 V C 2.679 178.814 176.094 0.069 0.000 1.053 195 V CA 1.581 63.952 62.300 0.118 0.000 1.068 195 V CB -0.239 31.628 31.823 0.073 0.000 0.689 195 V HN 0.304 nan 8.190 nan 0.000 0.462 196 K N -0.112 120.296 120.400 0.014 0.000 2.063 196 K HA -0.206 4.111 4.320 -0.005 0.000 0.208 196 K C 2.143 178.731 176.600 -0.020 0.000 1.048 196 K CA 1.506 57.783 56.287 -0.017 0.000 0.928 196 K CB -0.429 32.034 32.500 -0.062 0.000 0.713 196 K HN 0.291 nan 8.250 nan 0.000 0.442 197 L N 1.738 122.939 121.223 -0.036 0.000 1.990 197 L HA -0.207 4.130 4.340 -0.005 0.000 0.213 197 L C 2.147 178.982 176.870 -0.058 0.000 1.072 197 L CA 1.483 56.261 54.840 -0.102 0.000 0.755 197 L CB -0.780 41.136 42.059 -0.238 0.000 0.889 197 L HN 0.140 nan 8.230 nan 0.000 0.432 198 L N -0.138 121.132 121.223 0.078 0.000 2.013 198 L HA -0.239 4.097 4.340 -0.005 0.000 0.212 198 L C 2.543 179.485 176.870 0.120 0.000 1.073 198 L CA 2.415 57.374 54.840 0.199 0.000 0.753 198 L CB -0.982 41.248 42.059 0.284 0.000 0.890 198 L HN 0.348 nan 8.230 nan 0.000 0.432 199 K N 0.098 120.545 120.400 0.079 0.000 2.057 199 K HA -0.215 4.102 4.320 -0.005 0.000 0.207 199 K C 2.423 179.046 176.600 0.039 0.000 1.049 199 K CA 1.829 58.149 56.287 0.056 0.000 0.931 199 K CB -0.505 32.016 32.500 0.035 0.000 0.714 199 K HN 0.382 nan 8.250 nan 0.000 0.440 200 R N 0.196 120.705 120.500 0.016 0.000 2.105 200 R HA -0.119 4.218 4.340 -0.005 0.000 0.239 200 R C 2.179 178.489 176.300 0.016 0.000 1.135 200 R CA 1.682 57.782 56.100 0.001 0.000 0.967 200 R CB -0.359 29.925 30.300 -0.028 0.000 0.861 200 R HN 0.260 nan 8.270 nan 0.000 0.442 201 L N 0.021 121.266 121.223 0.036 0.000 2.083 201 L HA -0.151 4.186 4.340 -0.005 0.000 0.209 201 L C 2.380 179.304 176.870 0.089 0.000 1.083 201 L CA 0.850 55.733 54.840 0.073 0.000 0.752 201 L CB -0.225 41.922 42.059 0.147 0.000 0.899 201 L HN 0.072 nan 8.230 nan 0.000 0.433 202 V N -0.782 119.183 119.914 0.085 0.000 2.488 202 V HA -0.210 3.907 4.120 -0.005 0.000 0.246 202 V C 1.994 178.118 176.094 0.050 0.000 1.046 202 V CA 1.524 63.868 62.300 0.074 0.000 1.053 202 V CB -0.409 31.457 31.823 0.072 0.000 0.679 202 V HN 0.373 nan 8.190 nan 0.000 0.458 203 D N 0.241 120.664 120.400 0.039 0.000 2.178 203 D HA -0.127 4.509 4.640 -0.005 0.000 0.202 203 D C 2.049 178.362 176.300 0.023 0.000 0.974 203 D CA 1.031 55.046 54.000 0.026 0.000 0.841 203 D CB -0.083 40.727 40.800 0.017 0.000 0.953 203 D HN 0.528 nan 8.370 nan 0.000 0.478 204 E N -0.382 119.833 120.200 0.025 0.000 2.502 204 E HA 0.159 4.506 4.350 -0.005 0.000 0.194 204 E C 1.070 177.688 176.600 0.031 0.000 1.062 204 E CA 0.289 56.701 56.400 0.021 0.000 0.867 204 E CB 0.349 30.057 29.700 0.013 0.000 0.888 204 E HN 0.252 nan 8.360 nan 0.000 0.510 205 G N 1.484 110.308 108.800 0.040 0.000 2.148 205 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.254 205 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.254 205 G C 0.829 175.765 174.900 0.060 0.000 0.981 205 G CA 0.475 45.601 45.100 0.044 0.000 0.670 205 G HN 0.331 nan 8.290 nan 0.000 0.528 206 I N -0.564 120.055 120.570 0.081 0.000 2.480 206 I HA 0.243 4.410 4.170 -0.005 0.000 0.251 206 I C 1.461 177.676 176.117 0.163 0.000 1.124 206 I CA 0.783 62.159 61.300 0.126 0.000 1.444 206 I CB -0.020 38.061 38.000 0.135 0.000 1.098 206 I HN 0.129 nan 8.210 nan 0.000 0.428 207 L N 0.415 121.727 121.223 0.149 0.000 2.330 207 L HA 0.372 4.709 4.340 -0.005 0.000 0.271 207 L C -0.586 176.329 176.870 0.074 0.000 1.013 207 L CA -0.646 54.266 54.840 0.120 0.000 0.816 207 L CB 1.823 43.979 42.059 0.161 0.000 1.287 207 L HN 0.003 nan 8.230 nan 0.000 0.435 208 D N 2.031 122.459 120.400 0.046 0.000 2.163 208 D HA 0.262 4.898 4.640 -0.005 0.000 0.248 208 D C -2.006 174.317 176.300 0.037 0.000 1.035 208 D CA -1.743 52.278 54.000 0.035 0.000 0.872 208 D CB 2.797 43.607 40.800 0.018 0.000 1.183 208 D HN 0.184 nan 8.370 nan 0.000 0.445 209 P HA -0.099 nan 4.420 nan 0.000 0.222 209 P C 1.168 178.489 177.300 0.036 0.000 1.147 209 P CA 0.857 63.982 63.100 0.042 0.000 0.790 209 P CB 0.188 31.911 31.700 0.039 0.000 0.780 210 S N -2.432 113.283 115.700 0.025 0.000 2.527 210 S HA -0.014 4.452 4.470 -0.005 0.000 0.222 210 S C 0.694 175.300 174.600 0.010 0.000 0.985 210 S CA -0.086 58.125 58.200 0.019 0.000 0.921 210 S CB -0.976 62.232 63.200 0.013 0.000 0.772 210 S HN -0.000 nan 8.310 nan 0.000 0.529 211 D N 3.964 124.366 120.400 0.003 0.000 2.533 211 D HA 0.261 4.898 4.640 -0.005 0.000 0.236 211 D C 0.355 176.643 176.300 -0.020 0.000 1.137 211 D CA 0.684 54.670 54.000 -0.023 0.000 0.867 211 D CB 0.367 41.143 40.800 -0.040 0.000 1.170 211 D HN 0.712 nan 8.370 nan 0.000 0.474 212 N N 0.554 119.230 118.700 -0.040 0.000 3.316 212 N HA 0.040 4.777 4.740 -0.005 0.000 0.300 212 N C 0.279 175.750 175.510 -0.066 0.000 1.567 212 N CA -0.756 52.281 53.050 -0.021 0.000 0.821 212 N CB 0.098 38.602 38.487 0.027 0.000 1.748 212 N HN 0.240 nan 8.380 nan 0.000 0.603 213 Y N -0.236 119.988 120.300 -0.126 0.000 2.145 213 Y HA -0.147 4.400 4.550 -0.006 0.000 0.286 213 Y C 2.439 178.306 175.900 -0.056 0.000 1.145 213 Y CA 2.371 60.387 58.100 -0.140 0.000 1.148 213 Y CB -0.051 38.358 38.460 -0.085 0.000 0.981 213 Y HN 0.612 nan 8.280 nan 0.000 0.507 214 Q N 0.690 120.531 119.800 0.069 0.000 2.061 214 Q HA -0.204 4.133 4.340 -0.005 0.000 0.204 214 Q C 2.278 178.236 176.000 -0.071 0.000 0.984 214 Q CA 2.351 58.174 55.803 0.034 0.000 0.846 214 Q CB -0.467 28.315 28.738 0.074 0.000 0.902 214 Q HN 0.706 nan 8.270 nan 0.000 0.421 215 I N 0.470 120.996 120.570 -0.074 0.000 2.179 215 I HA -0.297 3.870 4.170 -0.005 0.000 0.242 215 I C 2.752 178.791 176.117 -0.130 0.000 1.088 215 I CA 1.200 62.451 61.300 -0.081 0.000 1.357 215 I CB -0.344 37.619 38.000 -0.061 0.000 1.051 215 I HN 0.277 nan 8.210 nan 0.000 0.409 216 M N 0.655 120.129 119.600 -0.210 0.000 2.080 216 M HA -0.286 4.191 4.480 -0.005 0.000 0.260 216 M C 1.890 178.057 176.300 -0.222 0.000 1.068 216 M CA 2.316 57.463 55.300 -0.255 0.000 1.109 216 M CB -0.228 32.149 32.600 -0.372 0.000 1.342 216 M HN 0.166 nan 8.290 nan 0.000 0.405 217 D N -0.300 119.913 120.400 -0.311 0.000 2.103 217 D HA -0.126 4.510 4.640 -0.005 0.000 0.199 217 D C 2.120 178.445 176.300 0.042 0.000 0.978 217 D CA 1.913 55.816 54.000 -0.160 0.000 0.829 217 D CB -0.055 40.532 40.800 -0.355 0.000 0.981 217 D HN 0.547 nan 8.370 nan 0.000 0.464 218 S N -0.545 115.152 115.700 -0.005 0.000 2.383 218 S HA -0.130 4.337 4.470 -0.005 0.000 0.227 218 S C 2.223 176.823 174.600 -0.000 0.000 1.026 218 S CA 0.777 58.994 58.200 0.028 0.000 0.981 218 S CB -0.494 62.712 63.200 0.011 0.000 0.818 218 S HN 0.246 nan 8.310 nan 0.000 0.472 219 M N -0.214 119.367 119.600 -0.031 0.000 2.175 219 M HA 0.063 4.540 4.480 -0.005 0.000 0.264 219 M C 2.042 178.296 176.300 -0.077 0.000 1.063 219 M CA 1.484 56.751 55.300 -0.054 0.000 1.119 219 M CB -0.466 32.096 32.600 -0.063 0.000 1.377 219 M HN 0.424 nan 8.290 nan 0.000 0.415 220 F N 0.700 120.516 119.950 -0.225 0.000 2.206 220 F HA -0.107 4.416 4.527 -0.006 0.000 0.298 220 F C 2.604 178.183 175.800 -0.368 0.000 1.090 220 F CA 1.411 59.204 58.000 -0.344 0.000 1.323 220 F CB -0.199 38.471 39.000 -0.550 0.000 1.028 220 F HN -0.038 nan 8.300 nan 0.000 0.492 221 R N 0.655 121.091 120.500 -0.107 0.000 2.092 221 R HA -0.127 4.210 4.340 -0.005 0.000 0.231 221 R C 1.272 177.537 176.300 -0.059 0.000 1.119 221 R CA 1.783 57.892 56.100 0.015 0.000 0.970 221 R CB -0.302 30.137 30.300 0.231 0.000 0.864 221 R HN 0.342 nan 8.270 nan 0.000 0.440 222 E N -0.948 119.208 120.200 -0.074 0.000 2.403 222 E HA 0.102 4.449 4.350 -0.005 0.000 0.187 222 E C 0.484 177.020 176.600 -0.107 0.000 1.073 222 E CA 0.321 56.682 56.400 -0.066 0.000 0.888 222 E CB 0.618 30.295 29.700 -0.038 0.000 1.035 222 E HN 0.633 nan 8.360 nan 0.000 0.471 223 G N 1.760 110.446 108.800 -0.191 0.000 2.162 223 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.260 223 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.260 223 G C 0.673 175.484 174.900 -0.149 0.000 0.976 223 G CA 0.310 45.307 45.100 -0.171 0.000 0.655 223 G HN 0.389 nan 8.290 nan 0.000 0.533 224 Q N -0.234 119.451 119.800 -0.191 0.000 2.201 224 Q HA 0.612 4.949 4.340 -0.005 0.000 0.217 224 Q C 0.544 176.401 176.000 -0.237 0.000 0.860 224 Q CA 0.553 56.233 55.803 -0.204 0.000 0.984 224 Q CB 0.908 29.571 28.738 -0.125 0.000 1.095 224 Q HN 0.938 nan 8.270 nan 0.000 0.477 225 A N -0.390 122.267 122.820 -0.272 0.000 2.437 225 A HA 0.689 5.005 4.320 -0.005 0.000 0.293 225 A C 0.076 177.606 177.584 -0.091 0.000 1.038 225 A CA -0.399 51.551 52.037 -0.144 0.000 0.708 225 A CB 1.103 20.120 19.000 0.028 0.000 1.251 225 A HN 0.186 nan 8.150 nan 0.000 0.409 226 A N 2.453 125.249 122.820 -0.041 0.000 1.935 226 A HA 0.503 4.820 4.320 -0.005 0.000 0.214 226 A C 0.787 178.604 177.584 0.387 0.000 1.178 226 A CA 1.151 53.262 52.037 0.122 0.000 0.640 226 A CB -0.068 18.968 19.000 0.061 0.000 0.825 226 A HN 0.783 nan 8.150 nan 0.000 0.447 227 M N 0.089 119.905 119.600 0.360 0.000 2.277 227 M HA 0.497 4.973 4.480 -0.005 0.000 0.282 227 M C -1.259 175.170 176.300 0.215 0.000 1.074 227 M CA -0.231 55.291 55.300 0.370 0.000 0.954 227 M CB 2.493 35.334 32.600 0.401 0.000 1.672 227 M HN 0.408 nan 8.290 nan 0.000 0.471 228 I N -0.438 120.135 120.570 0.004 0.000 3.174 228 I HA 0.736 4.903 4.170 -0.005 0.000 0.313 228 I C -1.381 174.712 176.117 -0.040 0.000 1.155 228 I CA -1.110 60.082 61.300 -0.181 0.000 0.977 228 I CB 2.448 40.234 38.000 -0.357 0.000 1.248 228 I HN 0.646 nan 8.210 nan 0.000 0.453 229 I N 2.929 123.481 120.570 -0.030 0.000 2.411 229 I HA 0.497 4.664 4.170 -0.005 0.000 0.284 229 I C -0.733 175.488 176.117 0.174 0.000 1.012 229 I CA -0.129 61.243 61.300 0.120 0.000 1.119 229 I CB 1.209 39.338 38.000 0.214 0.000 1.261 229 I HN 0.598 nan 8.210 nan 0.000 0.448 230 N N 3.378 122.165 118.700 0.144 0.000 2.927 230 N HA 0.601 5.338 4.740 -0.005 0.000 0.248 230 N C -0.776 174.679 175.510 -0.090 0.000 1.443 230 N CA -0.353 52.786 53.050 0.147 0.000 0.870 230 N CB 2.306 40.819 38.487 0.043 0.000 1.444 230 N HN 0.559 nan 8.380 nan 0.000 0.519 231 G N -0.149 108.158 108.800 -0.821 0.000 2.613 231 G HA2 0.456 4.413 3.960 -0.005 0.000 0.303 231 G HA3 0.456 4.413 3.960 -0.005 0.000 0.303 231 G C -1.927 172.098 174.900 -1.457 0.000 1.312 231 G CA -1.119 43.132 45.100 -1.415 0.000 1.036 231 G HN 0.413 nan 8.290 nan 0.000 0.513 232 P HA -0.065 nan 4.420 nan 0.000 0.220 232 P C 1.364 178.349 177.300 -0.524 0.000 1.148 232 P CA 1.243 63.682 63.100 -1.101 0.000 0.803 232 P CB -0.013 31.122 31.700 -0.942 0.000 0.782 233 W N 0.063 121.209 121.300 -0.256 0.000 2.387 233 W HA 0.041 4.698 4.660 -0.005 0.000 0.272 233 W C 1.699 178.100 176.519 -0.196 0.000 1.224 233 W CA 0.988 58.219 57.345 -0.190 0.000 1.210 233 W CB -1.783 27.584 29.460 -0.155 0.000 1.125 233 W HN -0.120 nan 8.180 nan 0.000 0.572 234 A N 0.646 123.185 122.820 -0.469 0.000 2.147 234 A HA 0.106 4.423 4.320 -0.005 0.000 0.211 234 A C 1.901 178.949 177.584 -0.893 0.000 1.160 234 A CA 0.697 52.412 52.037 -0.536 0.000 0.781 234 A CB -0.478 18.188 19.000 -0.556 0.000 0.842 234 A HN 0.279 nan 8.150 nan 0.000 0.475 235 I N 0.000 120.212 120.570 -0.597 0.000 2.394 235 I HA -0.142 4.025 4.170 -0.005 0.000 0.251 235 I C 2.278 178.157 176.117 -0.398 0.000 1.136 235 I CA 1.324 62.300 61.300 -0.540 0.000 1.425 235 I CB -0.644 37.204 38.000 -0.253 0.000 1.079 235 I HN 0.299 nan 8.210 nan 0.000 0.425 236 K N 1.229 121.476 120.400 -0.256 0.000 2.217 236 K HA -0.015 4.301 4.320 -0.005 0.000 0.202 236 K C 1.988 178.530 176.600 -0.097 0.000 1.051 236 K CA 1.079 57.296 56.287 -0.118 0.000 0.952 236 K CB 0.260 32.716 32.500 -0.074 0.000 0.736 236 K HN 0.238 nan 8.250 nan 0.000 0.453 237 A N 0.087 122.803 122.820 -0.174 0.000 1.970 237 A HA -0.100 4.217 4.320 -0.005 0.000 0.216 237 A C 1.662 179.283 177.584 0.061 0.000 1.170 237 A CA 0.744 52.738 52.037 -0.070 0.000 0.645 237 A CB -0.450 18.502 19.000 -0.079 0.000 0.816 237 A HN 0.230 nan 8.150 nan 0.000 0.447 238 Y N 0.177 120.460 120.300 -0.028 0.000 2.263 238 Y HA -0.042 4.504 4.550 -0.006 0.000 0.292 238 Y C 2.234 178.146 175.900 0.019 0.000 1.130 238 Y CA 0.817 58.912 58.100 -0.008 0.000 1.179 238 Y CB -0.736 37.698 38.460 -0.042 0.000 0.998 238 Y HN 0.285 nan 8.280 nan 0.000 0.532 239 K N 0.398 120.877 120.400 0.132 0.000 2.001 239 K HA -0.171 4.146 4.320 -0.005 0.000 0.208 239 K C 1.406 178.081 176.600 0.125 0.000 1.048 239 K CA 1.751 58.151 56.287 0.189 0.000 0.932 239 K CB -0.154 32.446 32.500 0.167 0.000 0.715 239 K HN 0.138 nan 8.250 nan 0.000 0.437 240 D N 0.020 120.468 120.400 0.079 0.000 2.265 240 D HA -0.139 4.498 4.640 -0.005 0.000 0.208 240 D C 1.116 177.454 176.300 0.062 0.000 0.977 240 D CA 1.045 55.080 54.000 0.058 0.000 0.871 240 D CB 0.042 40.864 40.800 0.036 0.000 0.925 240 D HN 0.309 nan 8.370 nan 0.000 0.485 241 A N -0.643 122.228 122.820 0.085 0.000 2.345 241 A HA 0.489 4.806 4.320 -0.005 0.000 0.225 241 A C 1.619 179.236 177.584 0.056 0.000 1.243 241 A CA 0.635 52.714 52.037 0.070 0.000 0.875 241 A CB -0.095 18.959 19.000 0.090 0.000 0.929 241 A HN 0.169 nan 8.150 nan 0.000 0.502 242 G N -0.125 108.718 108.800 0.072 0.000 2.160 242 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.251 242 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.251 242 G C 0.015 174.938 174.900 0.038 0.000 1.008 242 G CA 0.221 45.351 45.100 0.051 0.000 0.724 242 G HN 0.340 nan 8.290 nan 0.000 0.514 243 I N 0.828 121.443 120.570 0.075 0.000 2.496 243 I HA 0.181 4.347 4.170 -0.005 0.000 0.285 243 I C 0.425 176.613 176.117 0.119 0.000 1.080 243 I CA -0.573 60.751 61.300 0.039 0.000 1.404 243 I CB 1.182 39.180 38.000 -0.003 0.000 1.403 243 I HN 0.109 nan 8.210 nan 0.000 0.539 244 D N 7.214 127.618 120.400 0.008 0.000 2.517 244 D HA 0.131 4.767 4.640 -0.005 0.000 0.220 244 D C -0.384 175.886 176.300 -0.051 0.000 1.158 244 D CA -0.201 53.773 54.000 -0.042 0.000 0.992 244 D CB -0.323 40.428 40.800 -0.082 0.000 1.058 244 D HN 0.317 nan 8.370 nan 0.000 0.516 245 Y N 0.420 120.692 120.300 -0.047 0.000 2.376 245 Y HA 0.760 5.307 4.550 -0.005 0.000 0.325 245 Y C 0.376 176.108 175.900 -0.280 0.000 1.199 245 Y CA -1.254 56.800 58.100 -0.075 0.000 1.206 245 Y CB 1.196 39.742 38.460 0.144 0.000 1.229 245 Y HN 0.112 nan 8.280 nan 0.000 0.480 246 G N 1.130 109.516 108.800 -0.690 0.000 2.568 246 G HA2 0.625 4.582 3.960 -0.005 0.000 0.313 246 G HA3 0.625 4.582 3.960 -0.005 0.000 0.313 246 G C -1.937 172.658 174.900 -0.509 0.000 1.227 246 G CA -1.158 43.421 45.100 -0.868 0.000 0.979 246 G HN 0.705 nan 8.290 nan 0.000 0.486 247 V N -0.065 119.743 119.914 -0.177 0.000 2.638 247 V HA 0.823 4.939 4.120 -0.005 0.000 0.306 247 V C 0.116 176.205 176.094 -0.008 0.000 1.052 247 V CA -0.379 61.833 62.300 -0.146 0.000 0.885 247 V CB 1.111 32.645 31.823 -0.482 0.000 0.999 247 V HN 1.310 nan 8.190 nan 0.000 0.424 248 A N 6.038 128.882 122.820 0.040 0.000 2.569 248 A HA 1.045 5.362 4.320 -0.005 0.000 0.290 248 A C -3.157 174.411 177.584 -0.026 0.000 1.136 248 A CA -1.872 50.182 52.037 0.029 0.000 0.710 248 A CB 2.082 21.130 19.000 0.081 0.000 1.303 248 A HN 0.589 nan 8.150 nan 0.000 0.413 249 P HA 0.283 nan 4.420 nan 0.000 0.270 249 P C -0.457 176.851 177.300 0.014 0.000 1.223 249 P CA -0.024 63.073 63.100 -0.004 0.000 0.785 249 P CB 0.202 31.901 31.700 -0.001 0.000 0.923 250 I N 2.896 123.487 120.570 0.034 0.000 2.752 250 I HA -0.016 4.151 4.170 -0.005 0.000 0.289 250 I C -1.757 174.380 176.117 0.032 0.000 1.197 250 I CA -1.285 60.051 61.300 0.061 0.000 1.432 250 I CB -0.383 37.671 38.000 0.090 0.000 1.359 250 I HN 0.227 nan 8.210 nan 0.000 0.571 251 P HA -0.027 nan 4.420 nan 0.000 0.265 251 P C -0.844 176.441 177.300 -0.024 0.000 1.187 251 P CA -0.057 63.028 63.100 -0.026 0.000 0.766 251 P CB 0.301 31.964 31.700 -0.062 0.000 0.820 252 D N 1.692 122.068 120.400 -0.040 0.000 2.525 252 D HA -0.055 4.581 4.640 -0.005 0.000 0.235 252 D C 1.543 177.790 176.300 -0.088 0.000 1.137 252 D CA 0.309 54.275 54.000 -0.057 0.000 0.868 252 D CB 0.416 41.184 40.800 -0.052 0.000 1.180 252 D HN 0.278 nan 8.370 nan 0.000 0.465 253 L N 1.408 122.547 121.223 -0.139 0.000 1.989 253 L HA -0.124 4.212 4.340 -0.005 0.000 0.211 253 L C 1.204 177.998 176.870 -0.127 0.000 1.071 253 L CA 1.408 56.122 54.840 -0.210 0.000 0.749 253 L CB -0.413 41.353 42.059 -0.488 0.000 0.890 253 L HN 0.562 nan 8.230 nan 0.000 0.431 254 E N -1.510 118.628 120.200 -0.103 0.000 2.449 254 E HA 0.378 4.725 4.350 -0.005 0.000 0.278 254 E C -2.747 173.830 176.600 -0.038 0.000 0.992 254 E CA -2.577 53.799 56.400 -0.040 0.000 0.807 254 E CB 0.961 30.673 29.700 0.019 0.000 1.350 254 E HN -0.252 nan 8.360 nan 0.000 0.462 255 P HA -0.013 nan 4.420 nan 0.000 0.259 255 P C 0.635 177.925 177.300 -0.015 0.000 1.163 255 P CA 2.148 65.237 63.100 -0.019 0.000 0.760 255 P CB 0.066 31.759 31.700 -0.011 0.000 0.762 256 G N 1.860 110.649 108.800 -0.018 0.000 2.148 256 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.254 256 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.254 256 G C 0.007 174.894 174.900 -0.021 0.000 0.981 256 G CA -0.033 45.059 45.100 -0.013 0.000 0.670 256 G HN 0.523 nan 8.290 nan 0.000 0.528 257 V N 2.354 122.241 119.914 -0.045 0.000 2.320 257 V HA 0.374 4.491 4.120 -0.005 0.000 0.268 257 V C -1.784 174.248 176.094 -0.105 0.000 1.021 257 V CA -1.419 60.832 62.300 -0.081 0.000 0.813 257 V CB 1.644 33.389 31.823 -0.130 0.000 1.054 257 V HN 0.211 nan 8.190 nan 0.000 0.444 258 P HA 0.251 nan 4.420 nan 0.000 0.271 258 P C -0.021 177.249 177.300 -0.050 0.000 1.218 258 P CA 0.094 63.167 63.100 -0.045 0.000 0.780 258 P CB 1.114 32.804 31.700 -0.017 0.000 0.901 259 A N 4.219 127.027 122.820 -0.020 0.000 2.498 259 A HA 0.180 4.497 4.320 -0.005 0.000 0.239 259 A C 0.377 177.969 177.584 0.013 0.000 1.068 259 A CA -0.074 51.973 52.037 0.016 0.000 0.766 259 A CB -0.272 18.767 19.000 0.065 0.000 1.003 259 A HN 0.483 nan 8.150 nan 0.000 0.497 260 R N 2.977 123.494 120.500 0.028 0.000 2.415 260 R HA 0.300 4.636 4.340 -0.005 0.000 0.292 260 R C -2.865 173.472 176.300 0.062 0.000 1.295 260 R CA -1.578 54.554 56.100 0.054 0.000 1.137 260 R CB 1.711 32.066 30.300 0.092 0.000 1.135 260 R HN 0.572 nan 8.270 nan 0.000 0.560 261 P HA 0.090 nan 4.420 nan 0.000 0.276 261 P C -0.321 176.983 177.300 0.007 0.000 1.261 261 P CA -0.425 62.627 63.100 -0.080 0.000 0.800 261 P CB 0.630 32.283 31.700 -0.079 0.000 1.066 262 F N -0.328 119.591 119.950 -0.051 0.000 2.553 262 F HA 0.114 4.637 4.527 -0.006 0.000 0.356 262 F C 0.783 176.602 175.800 0.031 0.000 1.142 262 F CA 0.733 58.753 58.000 0.033 0.000 1.322 262 F CB 0.137 39.141 39.000 0.006 0.000 1.126 262 F HN -0.059 nan 8.300 nan 0.000 0.599 263 V N 1.927 122.027 119.914 0.310 0.000 2.638 263 V HA 0.668 4.785 4.120 -0.005 0.000 0.306 263 V C 0.122 176.287 176.094 0.117 0.000 1.052 263 V CA -0.925 61.469 62.300 0.156 0.000 0.885 263 V CB 1.616 33.467 31.823 0.046 0.000 0.999 263 V HN 0.904 nan 8.190 nan 0.000 0.424 264 G N 2.685 111.559 108.800 0.123 0.000 2.388 264 G HA2 0.680 4.637 3.960 -0.005 0.000 0.330 264 G HA3 0.680 4.637 3.960 -0.005 0.000 0.330 264 G C -1.214 173.701 174.900 0.024 0.000 1.142 264 G CA -0.532 44.643 45.100 0.124 0.000 0.908 264 G HN 0.597 nan 8.290 nan 0.000 0.473 265 V N 1.681 121.626 119.914 0.052 0.000 2.709 265 V HA 0.446 4.563 4.120 -0.005 0.000 0.308 265 V C -0.415 175.785 176.094 0.176 0.000 1.062 265 V CA -0.821 61.509 62.300 0.050 0.000 0.901 265 V CB 1.787 33.615 31.823 0.008 0.000 1.003 265 V HN 0.819 nan 8.190 nan 0.000 0.425 266 Q N 1.513 121.293 119.800 -0.032 0.000 2.309 266 Q HA 0.817 5.154 4.340 -0.005 0.000 0.264 266 Q C -0.016 175.709 176.000 -0.459 0.000 1.008 266 Q CA -0.544 55.154 55.803 -0.175 0.000 0.853 266 Q CB 2.684 31.166 28.738 -0.425 0.000 1.314 266 Q HN 1.006 nan 8.270 nan 0.000 0.448 267 G N 0.791 109.437 108.800 -0.256 0.000 2.660 267 G HA2 0.588 4.544 3.960 -0.005 0.000 0.290 267 G HA3 0.588 4.544 3.960 -0.005 0.000 0.290 267 G C -1.762 172.947 174.900 -0.317 0.000 1.432 267 G CA -0.675 44.091 45.100 -0.555 0.000 0.807 267 G HN 0.389 nan 8.290 nan 0.000 0.485 268 F N 0.329 120.190 119.950 -0.149 0.000 2.404 268 F HA 0.715 5.239 4.527 -0.006 0.000 0.339 268 F C 0.798 176.523 175.800 -0.125 0.000 1.105 268 F CA -0.263 57.691 58.000 -0.076 0.000 1.087 268 F CB 1.956 40.923 39.000 -0.054 0.000 1.143 268 F HN -0.007 nan 8.300 nan 0.000 0.491 269 M N 2.862 122.531 119.600 0.114 0.000 2.530 269 M HA 0.523 4.999 4.480 -0.005 0.000 0.307 269 M C -1.245 175.088 176.300 0.056 0.000 1.161 269 M CA -0.979 54.378 55.300 0.095 0.000 0.903 269 M CB 2.506 35.170 32.600 0.107 0.000 1.711 269 M HN 0.156 nan 8.290 nan 0.000 0.451 270 V N 2.126 122.088 119.914 0.080 0.000 2.427 270 V HA 0.239 4.356 4.120 -0.005 0.000 0.286 270 V C 0.063 176.227 176.094 0.118 0.000 1.034 270 V CA -0.856 61.483 62.300 0.066 0.000 0.893 270 V CB 1.397 33.251 31.823 0.052 0.000 0.982 270 V HN 0.776 nan 8.190 nan 0.000 0.452 271 N N 3.691 122.472 118.700 0.136 0.000 2.434 271 N HA 0.067 4.804 4.740 -0.005 0.000 0.268 271 N C 0.955 176.547 175.510 0.137 0.000 1.256 271 N CA 0.568 53.763 53.050 0.241 0.000 0.914 271 N CB 1.574 40.189 38.487 0.214 0.000 1.088 271 N HN 0.813 nan 8.380 nan 0.000 0.478 272 A N 4.633 127.541 122.820 0.147 0.000 2.168 272 A HA -0.052 4.265 4.320 -0.005 0.000 0.215 272 A C 1.534 179.149 177.584 0.052 0.000 1.152 272 A CA 0.914 53.010 52.037 0.099 0.000 0.716 272 A CB -0.013 19.059 19.000 0.120 0.000 0.794 272 A HN 0.549 nan 8.150 nan 0.000 0.465 273 K N 0.479 120.896 120.400 0.029 0.000 2.404 273 K HA 0.120 4.436 4.320 -0.005 0.000 0.194 273 K C 0.617 177.211 176.600 -0.010 0.000 1.023 273 K CA 0.150 56.432 56.287 -0.007 0.000 1.094 273 K CB -0.385 32.083 32.500 -0.052 0.000 0.841 273 K HN 0.321 nan 8.250 nan 0.000 0.523 274 S N 2.947 118.650 115.700 0.005 0.000 2.531 274 S HA 0.127 4.593 4.470 -0.005 0.000 0.279 274 S C -1.423 173.175 174.600 -0.004 0.000 1.305 274 S CA -1.262 56.935 58.200 -0.006 0.000 1.058 274 S CB 0.822 64.021 63.200 -0.001 0.000 0.899 274 S HN 0.000 nan 8.310 nan 0.000 0.493 275 P HA -0.017 nan 4.420 nan 0.000 0.226 275 P C 0.049 177.348 177.300 -0.002 0.000 1.153 275 P CA 0.819 63.916 63.100 -0.005 0.000 0.777 275 P CB -0.003 31.693 31.700 -0.007 0.000 0.794 276 N N 0.549 119.245 118.700 -0.006 0.000 2.279 276 N HA 0.025 4.762 4.740 -0.005 0.000 0.226 276 N C 1.462 176.970 175.510 -0.003 0.000 1.126 276 N CA 0.008 53.055 53.050 -0.004 0.000 0.846 276 N CB 0.133 38.613 38.487 -0.011 0.000 1.050 276 N HN 0.449 nan 8.380 nan 0.000 0.502 277 K N 0.719 121.120 120.400 0.002 0.000 2.211 277 K HA -0.031 4.286 4.320 -0.005 0.000 0.203 277 K C 1.556 178.156 176.600 0.000 0.000 1.050 277 K CA 0.690 56.979 56.287 0.005 0.000 0.945 277 K CB -0.173 32.338 32.500 0.019 0.000 0.732 277 K HN 0.089 nan 8.250 nan 0.000 0.451 278 L N 0.833 122.059 121.223 0.004 0.000 2.056 278 L HA -0.130 4.207 4.340 -0.005 0.000 0.207 278 L C 2.492 179.360 176.870 -0.003 0.000 1.078 278 L CA 0.650 55.492 54.840 0.003 0.000 0.749 278 L CB -0.422 41.643 42.059 0.011 0.000 0.901 278 L HN 0.194 nan 8.230 nan 0.000 0.433 279 L N -0.321 120.907 121.223 0.009 0.000 2.156 279 L HA -0.111 4.226 4.340 -0.005 0.000 0.208 279 L C 2.875 179.730 176.870 -0.024 0.000 1.095 279 L CA 1.662 56.525 54.840 0.038 0.000 0.770 279 L CB -1.493 40.620 42.059 0.090 0.000 0.914 279 L HN 0.230 nan 8.230 nan 0.000 0.439 280 A N 0.490 123.283 122.820 -0.046 0.000 1.883 280 A HA -0.214 4.102 4.320 -0.005 0.000 0.217 280 A C 2.280 179.815 177.584 -0.082 0.000 1.186 280 A CA 1.610 53.603 52.037 -0.072 0.000 0.624 280 A CB -0.595 18.382 19.000 -0.038 0.000 0.822 280 A HN 0.338 nan 8.150 nan 0.000 0.444 281 I N -0.837 119.694 120.570 -0.065 0.000 2.286 281 I HA -0.241 3.926 4.170 -0.005 0.000 0.248 281 I C 2.553 178.592 176.117 -0.130 0.000 1.115 281 I CA 1.765 63.014 61.300 -0.085 0.000 1.392 281 I CB -0.242 37.725 38.000 -0.055 0.000 1.065 281 I HN 0.426 nan 8.210 nan 0.000 0.418 282 E N 1.075 121.216 120.200 -0.098 0.000 2.051 282 E HA -0.269 4.078 4.350 -0.005 0.000 0.192 282 E C 2.035 178.591 176.600 -0.074 0.000 0.991 282 E CA 1.494 57.849 56.400 -0.075 0.000 0.799 282 E CB -0.350 29.317 29.700 -0.055 0.000 0.748 282 E HN 0.357 nan 8.360 nan 0.000 0.449 283 F N 0.420 120.056 119.950 -0.524 0.000 2.126 283 F HA -0.141 4.383 4.527 -0.005 0.000 0.299 283 F C 1.963 177.543 175.800 -0.367 0.000 1.096 283 F CA 1.362 58.857 58.000 -0.841 0.000 1.255 283 F CB -0.682 37.514 39.000 -1.340 0.000 0.997 283 F HN 0.220 nan 8.300 nan 0.000 0.479 284 L N 0.173 121.166 121.223 -0.382 0.000 2.027 284 L HA -0.137 4.199 4.340 -0.005 0.000 0.206 284 L C 2.578 179.238 176.870 -0.349 0.000 1.074 284 L CA 2.654 57.246 54.840 -0.413 0.000 0.745 284 L CB -1.292 40.622 42.059 -0.242 0.000 0.898 284 L HN 0.400 nan 8.230 nan 0.000 0.433 285 T N -5.531 108.812 114.554 -0.351 0.000 2.937 285 T HA 0.004 4.351 4.350 -0.005 0.000 0.260 285 T C 1.810 176.250 174.700 -0.433 0.000 1.051 285 T CA 1.106 62.850 62.100 -0.593 0.000 1.141 285 T CB -0.340 67.912 68.868 -1.026 0.000 0.879 285 T HN 0.232 nan 8.240 nan 0.000 0.459 286 S N -0.192 115.387 115.700 -0.203 0.000 2.503 286 S HA 0.404 4.871 4.470 -0.005 0.000 0.215 286 S C 0.729 175.178 174.600 -0.252 0.000 1.003 286 S CA -0.173 57.951 58.200 -0.127 0.000 0.910 286 S CB -0.133 63.103 63.200 0.060 0.000 0.790 286 S HN 0.466 nan 8.310 nan 0.000 0.514 287 F N 0.346 120.147 119.950 -0.249 0.000 2.522 287 F HA 0.443 4.968 4.527 -0.004 0.000 0.275 287 F C 1.733 177.299 175.800 -0.389 0.000 0.890 287 F CA -0.233 57.598 58.000 -0.282 0.000 1.157 287 F CB -0.456 38.333 39.000 -0.352 0.000 1.117 287 F HN 0.017 nan 8.300 nan 0.000 0.787 288 I N 0.335 120.631 120.570 -0.457 0.000 2.252 288 I HA -0.230 3.937 4.170 -0.005 0.000 0.245 288 I C 2.376 178.358 176.117 -0.226 0.000 1.102 288 I CA 1.413 62.402 61.300 -0.518 0.000 1.385 288 I CB -0.539 36.912 38.000 -0.915 0.000 1.064 288 I HN 0.149 nan 8.210 nan 0.000 0.414 289 A N -0.028 122.726 122.820 -0.109 0.000 2.119 289 A HA -0.022 4.295 4.320 -0.005 0.000 0.216 289 A C 1.089 178.802 177.584 0.216 0.000 1.152 289 A CA 0.442 52.581 52.037 0.169 0.000 0.708 289 A CB -0.163 18.999 19.000 0.271 0.000 0.805 289 A HN 0.076 nan 8.150 nan 0.000 0.460 290 K N 0.588 121.024 120.400 0.061 0.000 2.469 290 K HA -0.024 4.293 4.320 -0.005 0.000 0.274 290 K C 1.057 177.672 176.600 0.025 0.000 0.983 290 K CA 0.142 56.448 56.287 0.032 0.000 0.974 290 K CB 0.536 33.010 32.500 -0.044 0.000 0.913 290 K HN 0.432 nan 8.250 nan 0.000 0.493 291 K N 2.358 122.755 120.400 -0.006 0.000 2.044 291 K HA -0.257 4.060 4.320 -0.005 0.000 0.210 291 K C 1.103 177.719 176.600 0.027 0.000 1.049 291 K CA 2.151 58.420 56.287 -0.030 0.000 0.927 291 K CB 0.144 32.608 32.500 -0.061 0.000 0.713 291 K HN 0.469 nan 8.250 nan 0.000 0.443 292 E N -0.296 119.917 120.200 0.021 0.000 2.106 292 E HA -0.118 4.228 4.350 -0.005 0.000 0.192 292 E C 1.974 178.647 176.600 0.122 0.000 0.984 292 E CA 1.876 58.313 56.400 0.063 0.000 0.806 292 E CB -0.245 29.469 29.700 0.023 0.000 0.750 292 E HN 0.327 nan 8.360 nan 0.000 0.458 293 T N 0.850 115.448 114.554 0.073 0.000 2.777 293 T HA -0.086 4.261 4.350 -0.005 0.000 0.266 293 T C 1.711 176.471 174.700 0.101 0.000 1.040 293 T CA 1.004 63.145 62.100 0.068 0.000 1.141 293 T CB -0.075 68.795 68.868 0.004 0.000 0.868 293 T HN 0.058 nan 8.240 nan 0.000 0.444 294 M N 0.234 119.901 119.600 0.112 0.000 2.213 294 M HA -0.030 4.447 4.480 -0.005 0.000 0.263 294 M C 2.120 178.534 176.300 0.191 0.000 1.062 294 M CA 1.338 56.729 55.300 0.152 0.000 1.105 294 M CB -0.965 31.701 32.600 0.109 0.000 1.385 294 M HN 0.342 nan 8.290 nan 0.000 0.417 295 Y N 1.031 121.371 120.300 0.066 0.000 2.163 295 Y HA -0.177 4.372 4.550 -0.002 0.000 0.288 295 Y C 2.468 178.448 175.900 0.134 0.000 1.136 295 Y CA 1.781 59.930 58.100 0.082 0.000 1.147 295 Y CB -0.240 38.234 38.460 0.024 0.000 0.987 295 Y HN 0.096 nan 8.280 nan 0.000 0.509 296 R N 0.123 120.691 120.500 0.114 0.000 2.091 296 R HA -0.186 4.151 4.340 -0.005 0.000 0.238 296 R C 2.292 178.598 176.300 0.008 0.000 1.136 296 R CA 2.130 58.249 56.100 0.031 0.000 0.959 296 R CB -0.549 29.806 30.300 0.092 0.000 0.856 296 R HN 0.417 nan 8.270 nan 0.000 0.437 297 I N -0.499 120.107 120.570 0.060 0.000 2.163 297 I HA -0.354 3.813 4.170 -0.005 0.000 0.243 297 I C 2.228 178.379 176.117 0.056 0.000 1.085 297 I CA 1.467 62.804 61.300 0.062 0.000 1.347 297 I CB -0.332 37.734 38.000 0.110 0.000 1.044 297 I HN 0.200 nan 8.210 nan 0.000 0.408 298 Y N 1.538 121.816 120.300 -0.037 0.000 2.128 298 Y HA -0.253 4.295 4.550 -0.004 0.000 0.284 298 Y C 2.355 178.179 175.900 -0.125 0.000 1.154 298 Y CA 1.681 59.744 58.100 -0.061 0.000 1.149 298 Y CB -0.201 38.212 38.460 -0.079 0.000 0.976 298 Y HN 0.016 nan 8.280 nan 0.000 0.505 299 L N -0.635 120.536 121.223 -0.086 0.000 2.131 299 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 299 L C 2.633 179.423 176.870 -0.134 0.000 1.092 299 L CA 1.244 56.000 54.840 -0.139 0.000 0.759 299 L CB -1.181 40.779 42.059 -0.165 0.000 0.903 299 L HN 0.430 nan 8.230 nan 0.000 0.435 300 G N -1.289 107.450 108.800 -0.103 0.000 2.421 300 G HA2 -0.182 3.774 3.960 -0.005 0.000 0.217 300 G HA3 -0.182 3.774 3.960 -0.005 0.000 0.217 300 G C 0.169 175.000 174.900 -0.116 0.000 1.143 300 G CA 0.492 45.542 45.100 -0.084 0.000 0.784 300 G HN 0.316 nan 8.290 nan 0.000 0.541 301 D N -0.754 119.550 120.400 -0.160 0.000 2.337 301 D HA 0.259 4.896 4.640 -0.005 0.000 0.238 301 D C -2.824 173.296 176.300 -0.301 0.000 1.331 301 D CA -1.678 52.219 54.000 -0.171 0.000 0.967 301 D CB 1.537 42.286 40.800 -0.084 0.000 1.382 301 D HN -0.108 nan 8.370 nan 0.000 0.549 302 P HA 0.161 nan 4.420 nan 0.000 0.238 302 P C -0.281 176.756 177.300 -0.438 0.000 1.729 302 P CA 0.107 62.655 63.100 -0.919 0.000 1.055 302 P CB -0.300 30.975 31.700 -0.708 0.000 1.980 303 R N 0.900 121.276 120.500 -0.208 0.000 2.500 303 R HA 0.425 4.762 4.340 -0.005 0.000 0.277 303 R C 0.367 176.779 176.300 0.185 0.000 1.026 303 R CA -1.152 54.948 56.100 0.000 0.000 1.058 303 R CB 0.762 31.079 30.300 0.028 0.000 1.078 303 R HN 0.239 nan 8.270 nan 0.000 0.509 304 L N 4.142 125.451 121.223 0.144 0.000 2.601 304 L HA 0.044 4.381 4.340 -0.005 0.000 0.277 304 L C -1.788 175.204 176.870 0.203 0.000 1.219 304 L CA -1.245 53.704 54.840 0.182 0.000 0.915 304 L CB -0.374 41.731 42.059 0.078 0.000 1.160 304 L HN 0.293 nan 8.230 nan 0.000 0.494 305 P HA 0.053 nan 4.420 nan 0.000 0.274 305 P C 0.317 177.776 177.300 0.264 0.000 1.231 305 P CA -0.465 62.781 63.100 0.243 0.000 0.790 305 P CB 1.132 32.927 31.700 0.158 0.000 0.951 306 S N 1.642 117.501 115.700 0.266 0.000 2.528 306 S HA 0.076 4.543 4.470 -0.005 0.000 0.219 306 S C 0.735 175.483 174.600 0.245 0.000 0.985 306 S CA -0.015 58.397 58.200 0.353 0.000 0.914 306 S CB -0.153 63.288 63.200 0.402 0.000 0.776 306 S HN 0.378 nan 8.310 nan 0.000 0.526 307 R N 0.817 121.295 120.500 -0.036 0.000 2.514 307 R HA 0.443 4.779 4.340 -0.005 0.000 0.301 307 R C 0.366 176.476 176.300 -0.317 0.000 0.962 307 R CA -0.574 55.282 56.100 -0.406 0.000 0.882 307 R CB 1.195 31.158 30.300 -0.562 0.000 1.143 307 R HN 0.112 nan 8.270 nan 0.000 0.452 308 K N 1.013 121.057 120.400 -0.594 0.000 2.097 308 K HA -0.156 4.161 4.320 -0.005 0.000 0.205 308 K C 0.984 177.454 176.600 -0.216 0.000 1.050 308 K CA 1.809 57.787 56.287 -0.516 0.000 0.938 308 K CB 0.116 32.281 32.500 -0.559 0.000 0.718 308 K HN 0.600 nan 8.250 nan 0.000 0.442 309 D N 0.223 120.494 120.400 -0.214 0.000 2.317 309 D HA -0.091 4.546 4.640 -0.005 0.000 0.211 309 D C 1.643 177.880 176.300 -0.105 0.000 0.966 309 D CA 0.530 54.444 54.000 -0.142 0.000 0.876 309 D CB -0.268 40.447 40.800 -0.141 0.000 0.927 309 D HN -0.040 nan 8.370 nan 0.000 0.519 310 V N 0.407 120.265 119.914 -0.095 0.000 2.488 310 V HA -0.097 4.020 4.120 -0.005 0.000 0.246 310 V C 2.384 178.451 176.094 -0.045 0.000 1.046 310 V CA 0.728 63.013 62.300 -0.026 0.000 1.053 310 V CB -0.443 31.384 31.823 0.007 0.000 0.679 310 V HN 0.151 nan 8.190 nan 0.000 0.458 311 L N 0.388 121.598 121.223 -0.022 0.000 2.012 311 L HA -0.155 4.182 4.340 -0.005 0.000 0.210 311 L C 2.506 179.366 176.870 -0.016 0.000 1.073 311 L CA 1.967 56.807 54.840 0.000 0.000 0.748 311 L CB -0.759 41.380 42.059 0.133 0.000 0.891 311 L HN 0.250 nan 8.230 nan 0.000 0.431 312 E N -0.200 119.987 120.200 -0.021 0.000 2.130 312 E HA -0.234 4.113 4.350 -0.005 0.000 0.196 312 E C 2.267 178.847 176.600 -0.033 0.000 0.998 312 E CA 1.599 57.982 56.400 -0.027 0.000 0.806 312 E CB -0.418 29.255 29.700 -0.045 0.000 0.738 312 E HN 0.549 nan 8.360 nan 0.000 0.459 313 L N 0.278 121.476 121.223 -0.042 0.000 2.395 313 L HA -0.057 4.280 4.340 -0.005 0.000 0.218 313 L C 2.006 178.910 176.870 0.056 0.000 1.130 313 L CA 0.490 55.310 54.840 -0.034 0.000 0.826 313 L CB 0.114 42.098 42.059 -0.125 0.000 0.941 313 L HN 0.021 nan 8.230 nan 0.000 0.451 314 V N -3.867 116.044 119.914 -0.005 0.000 3.380 314 V HA 0.064 4.180 4.120 -0.005 0.000 0.307 314 V C 1.702 177.788 176.094 -0.014 0.000 1.434 314 V CA -0.136 62.137 62.300 -0.045 0.000 1.075 314 V CB -0.244 31.334 31.823 -0.408 0.000 0.954 314 V HN 0.431 nan 8.190 nan 0.000 0.444 315 K N 0.260 120.661 120.400 0.001 0.000 2.555 315 K HA -0.102 4.215 4.320 -0.005 0.000 0.193 315 K C 1.210 177.830 176.600 0.033 0.000 1.032 315 K CA 1.503 57.802 56.287 0.020 0.000 1.004 315 K CB -0.293 32.217 32.500 0.018 0.000 0.804 315 K HN 0.463 nan 8.250 nan 0.000 0.496 316 D N 1.606 122.030 120.400 0.040 0.000 2.264 316 D HA -0.139 4.498 4.640 -0.005 0.000 0.208 316 D C 0.115 176.445 176.300 0.049 0.000 0.966 316 D CA 0.485 54.510 54.000 0.041 0.000 0.864 316 D CB -0.014 40.814 40.800 0.046 0.000 0.933 316 D HN 0.205 nan 8.370 nan 0.000 0.499 317 N N 0.054 118.796 118.700 0.070 0.000 2.411 317 N HA 0.043 4.779 4.740 -0.005 0.000 0.259 317 N C -1.822 173.731 175.510 0.071 0.000 1.103 317 N CA -1.666 51.435 53.050 0.085 0.000 0.954 317 N CB 1.479 40.050 38.487 0.141 0.000 1.085 317 N HN 0.006 nan 8.380 nan 0.000 0.485 318 P HA -0.021 nan 4.420 nan 0.000 0.222 318 P C 0.284 177.602 177.300 0.029 0.000 1.153 318 P CA 0.744 63.859 63.100 0.025 0.000 0.798 318 P CB 0.595 32.290 31.700 -0.007 0.000 0.796 319 D N 0.142 120.580 120.400 0.063 0.000 2.104 319 D HA -0.125 4.512 4.640 -0.005 0.000 0.194 319 D C 2.070 178.467 176.300 0.161 0.000 0.994 319 D CA 0.858 54.913 54.000 0.093 0.000 0.830 319 D CB -1.100 39.852 40.800 0.253 0.000 0.959 319 D HN -0.035 nan 8.370 nan 0.000 0.452 320 V N 0.365 120.408 119.914 0.215 0.000 2.490 320 V HA -0.188 3.929 4.120 -0.005 0.000 0.250 320 V C 2.279 178.476 176.094 0.172 0.000 1.061 320 V CA 1.149 63.604 62.300 0.258 0.000 1.064 320 V CB -0.110 31.862 31.823 0.249 0.000 0.670 320 V HN 0.017 nan 8.190 nan 0.000 0.461 321 V N 0.663 120.636 119.914 0.100 0.000 2.358 321 V HA -0.116 4.001 4.120 -0.005 0.000 0.246 321 V C 2.653 178.770 176.094 0.038 0.000 1.047 321 V CA 2.135 64.473 62.300 0.063 0.000 1.035 321 V CB -1.318 30.530 31.823 0.043 0.000 0.658 321 V HN 0.626 nan 8.190 nan 0.000 0.452 322 G N -0.844 107.948 108.800 -0.013 0.000 2.404 322 G HA2 -0.204 3.752 3.960 -0.005 0.000 0.215 322 G HA3 -0.204 3.752 3.960 -0.005 0.000 0.215 322 G C 1.441 176.299 174.900 -0.070 0.000 1.174 322 G CA 0.658 45.710 45.100 -0.081 0.000 0.780 322 G HN 0.403 nan 8.290 nan 0.000 0.537 323 F N 1.659 121.621 119.950 0.021 0.000 2.126 323 F HA -0.058 4.465 4.527 -0.006 0.000 0.299 323 F C 3.097 178.877 175.800 -0.034 0.000 1.096 323 F CA 1.678 59.674 58.000 -0.007 0.000 1.255 323 F CB -0.921 38.075 39.000 -0.006 0.000 0.997 323 F HN 0.054 nan 8.300 nan 0.000 0.479 324 T N 0.368 115.011 114.554 0.148 0.000 2.857 324 T HA -0.057 4.290 4.350 -0.005 0.000 0.266 324 T C 2.245 176.874 174.700 -0.118 0.000 1.048 324 T CA 0.812 62.901 62.100 -0.018 0.000 1.139 324 T CB -0.404 68.457 68.868 -0.011 0.000 0.874 324 T HN 0.149 nan 8.240 nan 0.000 0.455 325 L N 0.795 121.999 121.223 -0.032 0.000 2.083 325 L HA -0.087 4.250 4.340 -0.005 0.000 0.209 325 L C 2.854 179.709 176.870 -0.025 0.000 1.083 325 L CA 0.934 55.758 54.840 -0.026 0.000 0.752 325 L CB -0.656 41.409 42.059 0.009 0.000 0.899 325 L HN 0.281 nan 8.230 nan 0.000 0.433 326 S N -0.126 115.576 115.700 0.004 0.000 2.348 326 S HA -0.171 4.296 4.470 -0.005 0.000 0.221 326 S C 2.173 176.773 174.600 0.000 0.000 1.033 326 S CA 1.302 59.514 58.200 0.020 0.000 1.010 326 S CB -0.092 63.149 63.200 0.067 0.000 0.891 326 S HN 0.437 nan 8.310 nan 0.000 0.442 327 A N 1.438 124.249 122.820 -0.014 0.000 1.908 327 A HA 0.110 4.427 4.320 -0.005 0.000 0.218 327 A C 2.440 179.961 177.584 -0.106 0.000 1.181 327 A CA 1.989 53.997 52.037 -0.048 0.000 0.627 327 A CB -1.392 17.569 19.000 -0.066 0.000 0.818 327 A HN 0.763 nan 8.150 nan 0.000 0.445 328 A N -0.000 122.697 122.820 -0.204 0.000 1.978 328 A HA -0.192 4.125 4.320 -0.005 0.000 0.220 328 A C 1.792 179.366 177.584 -0.018 0.000 1.170 328 A CA 1.801 53.737 52.037 -0.168 0.000 0.636 328 A CB -0.527 18.357 19.000 -0.193 0.000 0.810 328 A HN 0.540 nan 8.150 nan 0.000 0.448 329 N N 0.004 118.696 118.700 -0.014 0.000 2.467 329 N HA 0.056 4.793 4.740 -0.005 0.000 0.184 329 N C 1.028 176.542 175.510 0.005 0.000 1.106 329 N CA 0.769 53.823 53.050 0.007 0.000 0.892 329 N CB -0.158 38.334 38.487 0.008 0.000 0.969 329 N HN 0.457 nan 8.380 nan 0.000 0.454 330 G N 0.121 108.921 108.800 0.000 0.000 2.588 330 G HA2 0.539 4.496 3.960 -0.005 0.000 0.278 330 G HA3 0.539 4.496 3.960 -0.005 0.000 0.278 330 G C -0.412 174.478 174.900 -0.017 0.000 1.307 330 G CA -0.381 44.723 45.100 0.008 0.000 1.016 330 G HN 0.097 nan 8.290 nan 0.000 0.503 331 I N 1.022 121.572 120.570 -0.034 0.000 2.466 331 I HA 0.273 4.440 4.170 -0.005 0.000 0.289 331 I C -2.283 173.857 176.117 0.039 0.000 1.026 331 I CA -2.044 59.194 61.300 -0.104 0.000 1.078 331 I CB 2.929 40.667 38.000 -0.437 0.000 1.249 331 I HN 0.208 nan 8.210 nan 0.000 0.429 332 P HA 0.087 nan 4.420 nan 0.000 0.266 332 P C -0.500 176.985 177.300 0.309 0.000 1.195 332 P CA -0.006 63.132 63.100 0.064 0.000 0.768 332 P CB 0.402 32.072 31.700 -0.048 0.000 0.838 333 M N 4.869 124.732 119.600 0.439 0.000 2.269 333 M HA 0.100 4.577 4.480 -0.005 0.000 0.350 333 M C -1.968 174.583 176.300 0.419 0.000 1.429 333 M CA -1.236 54.317 55.300 0.422 0.000 1.063 333 M CB -0.300 32.455 32.600 0.258 0.000 1.841 333 M HN 0.149 nan 8.290 nan 0.000 0.455 334 P HA -0.034 nan 4.420 nan 0.000 0.262 334 P C -0.403 177.041 177.300 0.240 0.000 1.182 334 P CA 0.161 63.461 63.100 0.333 0.000 0.761 334 P CB 0.218 32.206 31.700 0.480 0.000 0.795 335 N N 2.102 120.912 118.700 0.184 0.000 2.375 335 N HA 0.078 4.815 4.740 -0.005 0.000 0.220 335 N C -0.262 175.273 175.510 0.040 0.000 1.170 335 N CA -0.317 52.755 53.050 0.036 0.000 0.833 335 N CB -0.558 37.925 38.487 -0.008 0.000 1.069 335 N HN 0.168 nan 8.380 nan 0.000 0.479 336 V N -4.278 115.694 119.914 0.097 0.000 2.864 336 V HA 0.608 4.724 4.120 -0.005 0.000 0.314 336 V C -1.912 174.219 176.094 0.061 0.000 1.073 336 V CA -1.926 60.407 62.300 0.055 0.000 0.956 336 V CB 2.204 34.054 31.823 0.044 0.000 1.023 336 V HN -0.194 nan 8.190 nan 0.000 0.435 337 P HA -0.054 nan 4.420 nan 0.000 0.226 337 P C 1.046 178.390 177.300 0.074 0.000 1.153 337 P CA 0.999 64.125 63.100 0.044 0.000 0.777 337 P CB 0.299 32.004 31.700 0.009 0.000 0.794 338 Q N -1.020 118.811 119.800 0.052 0.000 2.291 338 Q HA -0.082 4.255 4.340 -0.005 0.000 0.206 338 Q C 2.097 178.266 176.000 0.283 0.000 0.976 338 Q CA 1.060 56.925 55.803 0.102 0.000 0.875 338 Q CB -0.929 27.770 28.738 -0.065 0.000 0.927 338 Q HN 0.158 nan 8.270 nan 0.000 0.450 339 M N 0.093 119.882 119.600 0.315 0.000 2.213 339 M HA -0.053 4.424 4.480 -0.005 0.000 0.263 339 M C 1.740 178.134 176.300 0.157 0.000 1.062 339 M CA 1.467 56.924 55.300 0.262 0.000 1.105 339 M CB -0.492 32.263 32.600 0.258 0.000 1.385 339 M HN 0.199 nan 8.290 nan 0.000 0.417 340 A N -0.418 122.534 122.820 0.220 0.000 1.978 340 A HA -0.030 4.287 4.320 -0.005 0.000 0.220 340 A C 2.297 180.021 177.584 0.235 0.000 1.170 340 A CA 1.969 54.167 52.037 0.268 0.000 0.636 340 A CB -1.246 17.858 19.000 0.174 0.000 0.810 340 A HN 0.622 nan 8.150 nan 0.000 0.448 341 A N -0.911 121.998 122.820 0.149 0.000 2.067 341 A HA 0.206 4.523 4.320 -0.005 0.000 0.217 341 A C 2.081 179.704 177.584 0.065 0.000 1.156 341 A CA 1.211 53.314 52.037 0.110 0.000 0.683 341 A CB -0.494 18.560 19.000 0.091 0.000 0.808 341 A HN 0.324 nan 8.150 nan 0.000 0.455 342 V N -1.722 118.181 119.914 -0.018 0.000 2.358 342 V HA -0.279 3.837 4.120 -0.005 0.000 0.246 342 V C 2.223 178.245 176.094 -0.121 0.000 1.047 342 V CA 1.715 63.917 62.300 -0.163 0.000 1.035 342 V CB -1.090 30.538 31.823 -0.325 0.000 0.658 342 V HN 0.808 nan 8.190 nan 0.000 0.452 343 W N 0.375 121.758 121.300 0.138 0.000 2.333 343 W HA -0.161 4.496 4.660 -0.006 0.000 0.316 343 W C 2.686 179.275 176.519 0.118 0.000 1.215 343 W CA 1.467 58.929 57.345 0.194 0.000 1.278 343 W CB -0.796 28.750 29.460 0.144 0.000 1.154 343 W HN 0.152 nan 8.180 nan 0.000 0.486 344 A N 0.272 123.271 122.820 0.299 0.000 1.969 344 A HA 0.028 4.345 4.320 -0.005 0.000 0.218 344 A C 2.013 179.655 177.584 0.097 0.000 1.169 344 A CA 1.930 54.073 52.037 0.178 0.000 0.635 344 A CB -1.155 17.927 19.000 0.135 0.000 0.810 344 A HN 0.215 nan 8.150 nan 0.000 0.445 345 A N -0.866 121.982 122.820 0.047 0.000 1.898 345 A HA -0.064 4.253 4.320 -0.005 0.000 0.216 345 A C 2.154 179.698 177.584 -0.067 0.000 1.181 345 A CA 1.842 53.869 52.037 -0.016 0.000 0.620 345 A CB -0.401 18.570 19.000 -0.048 0.000 0.819 345 A HN 0.407 nan 8.150 nan 0.000 0.442 346 M N 0.047 119.567 119.600 -0.133 0.000 2.123 346 M HA -0.055 4.422 4.480 -0.005 0.000 0.263 346 M C 1.706 177.999 176.300 -0.011 0.000 1.069 346 M CA 1.105 56.255 55.300 -0.250 0.000 1.133 346 M CB -1.697 30.386 32.600 -0.861 0.000 1.356 346 M HN 0.372 nan 8.290 nan 0.000 0.415 347 N N 1.308 120.094 118.700 0.143 0.000 2.094 347 N HA -0.176 4.561 4.740 -0.005 0.000 0.191 347 N C 1.266 176.842 175.510 0.109 0.000 1.023 347 N CA 1.506 54.668 53.050 0.186 0.000 0.857 347 N CB -0.536 38.078 38.487 0.212 0.000 1.013 347 N HN 0.317 nan 8.380 nan 0.000 0.426 348 D N 0.641 121.085 120.400 0.073 0.000 2.097 348 D HA -0.054 4.583 4.640 -0.005 0.000 0.195 348 D C 1.877 178.196 176.300 0.032 0.000 0.989 348 D CA 1.298 55.327 54.000 0.048 0.000 0.827 348 D CB -0.496 40.325 40.800 0.034 0.000 0.966 348 D HN 0.243 nan 8.370 nan 0.000 0.456 349 A N 0.775 123.600 122.820 0.008 0.000 1.883 349 A HA -0.163 4.153 4.320 -0.005 0.000 0.217 349 A C 2.406 180.004 177.584 0.022 0.000 1.186 349 A CA 1.158 53.193 52.037 -0.004 0.000 0.624 349 A CB -0.888 18.084 19.000 -0.046 0.000 0.822 349 A HN 0.228 nan 8.150 nan 0.000 0.444 350 L N -0.121 121.131 121.223 0.047 0.000 2.093 350 L HA -0.190 4.146 4.340 -0.005 0.000 0.208 350 L C 2.630 179.547 176.870 0.079 0.000 1.085 350 L CA 1.368 56.256 54.840 0.081 0.000 0.755 350 L CB -0.675 41.464 42.059 0.134 0.000 0.904 350 L HN 0.589 nan 8.230 nan 0.000 0.435 351 N N 1.033 119.779 118.700 0.075 0.000 2.104 351 N HA -0.200 4.537 4.740 -0.005 0.000 0.190 351 N C 1.920 177.459 175.510 0.049 0.000 1.024 351 N CA 1.478 54.567 53.050 0.065 0.000 0.853 351 N CB -0.005 38.519 38.487 0.062 0.000 1.008 351 N HN 0.335 nan 8.380 nan 0.000 0.424 352 L N 0.392 121.639 121.223 0.039 0.000 2.093 352 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 352 L C 2.527 179.415 176.870 0.030 0.000 1.085 352 L CA 0.581 55.438 54.840 0.029 0.000 0.755 352 L CB -0.324 41.747 42.059 0.020 0.000 0.904 352 L HN -0.010 nan 8.230 nan 0.000 0.435 353 V N -0.032 119.903 119.914 0.036 0.000 2.270 353 V HA -0.231 3.886 4.120 -0.005 0.000 0.245 353 V C 2.477 178.598 176.094 0.045 0.000 1.043 353 V CA 1.870 64.193 62.300 0.038 0.000 1.014 353 V CB -0.325 31.525 31.823 0.045 0.000 0.645 353 V HN 0.446 nan 8.190 nan 0.000 0.447 354 V N -1.247 118.700 119.914 0.056 0.000 2.759 354 V HA -0.099 4.018 4.120 -0.005 0.000 0.256 354 V C 1.450 177.572 176.094 0.046 0.000 1.080 354 V CA 2.242 64.577 62.300 0.059 0.000 1.101 354 V CB -1.199 30.668 31.823 0.073 0.000 0.698 354 V HN 0.607 nan 8.190 nan 0.000 0.477 355 N N 0.924 119.648 118.700 0.040 0.000 2.268 355 N HA 0.413 5.150 4.740 -0.005 0.000 0.204 355 N C 1.164 176.690 175.510 0.026 0.000 1.124 355 N CA 0.563 53.633 53.050 0.032 0.000 0.838 355 N CB 0.547 39.052 38.487 0.031 0.000 0.994 355 N HN 0.714 nan 8.380 nan 0.000 0.489 356 G N 1.118 109.934 108.800 0.026 0.000 2.249 356 G HA2 -0.344 3.612 3.960 -0.005 0.000 0.273 356 G HA3 -0.344 3.612 3.960 -0.005 0.000 0.273 356 G C 0.806 175.716 174.900 0.017 0.000 1.036 356 G CA 0.587 45.699 45.100 0.020 0.000 0.824 356 G HN 0.370 nan 8.290 nan 0.000 0.504 357 K N -0.643 119.767 120.400 0.018 0.000 2.276 357 K HA 0.555 4.872 4.320 -0.005 0.000 0.198 357 K C 1.163 177.769 176.600 0.011 0.000 1.052 357 K CA 1.037 57.332 56.287 0.014 0.000 0.984 357 K CB 0.569 33.079 32.500 0.016 0.000 0.836 357 K HN 0.739 nan 8.250 nan 0.000 0.490 358 A N 0.899 123.726 122.820 0.012 0.000 2.539 358 A HA 0.423 4.740 4.320 -0.005 0.000 0.296 358 A C -0.407 177.181 177.584 0.007 0.000 1.073 358 A CA -0.806 51.236 52.037 0.007 0.000 0.700 358 A CB 0.984 19.987 19.000 0.005 0.000 1.296 358 A HN 0.140 nan 8.150 nan 0.000 0.405 359 T N -0.643 113.912 114.554 0.002 0.000 2.860 359 T HA 0.372 4.719 4.350 -0.005 0.000 0.299 359 T C 1.306 176.005 174.700 -0.002 0.000 1.045 359 T CA 0.109 62.209 62.100 -0.000 0.000 1.071 359 T CB 0.628 69.493 68.868 -0.005 0.000 0.985 359 T HN 0.720 nan 8.240 nan 0.000 0.537 360 V N 2.009 121.922 119.914 -0.003 0.000 2.255 360 V HA -0.173 3.943 4.120 -0.005 0.000 0.247 360 V C 2.787 178.871 176.094 -0.016 0.000 1.051 360 V CA 2.323 64.619 62.300 -0.005 0.000 1.018 360 V CB -1.167 30.653 31.823 -0.006 0.000 0.641 360 V HN 0.938 nan 8.190 nan 0.000 0.445 361 E N -0.124 120.064 120.200 -0.019 0.000 2.086 361 E HA -0.281 4.066 4.350 -0.005 0.000 0.200 361 E C 2.198 178.784 176.600 -0.022 0.000 1.012 361 E CA 1.881 58.267 56.400 -0.023 0.000 0.812 361 E CB -0.237 29.450 29.700 -0.021 0.000 0.743 361 E HN 0.609 nan 8.360 nan 0.000 0.453 362 E N -0.262 119.928 120.200 -0.017 0.000 2.051 362 E HA 0.043 4.390 4.350 -0.005 0.000 0.189 362 E C 1.878 178.468 176.600 -0.017 0.000 0.979 362 E CA 1.063 57.454 56.400 -0.015 0.000 0.803 362 E CB -0.314 29.380 29.700 -0.010 0.000 0.761 362 E HN 0.227 nan 8.360 nan 0.000 0.451 363 A N 0.615 123.426 122.820 -0.015 0.000 1.908 363 A HA -0.177 4.139 4.320 -0.005 0.000 0.218 363 A C 2.243 179.806 177.584 -0.035 0.000 1.181 363 A CA 1.498 53.524 52.037 -0.018 0.000 0.627 363 A CB -0.787 18.208 19.000 -0.009 0.000 0.818 363 A HN 0.314 nan 8.150 nan 0.000 0.445 364 L N -1.034 120.164 121.223 -0.042 0.000 2.109 364 L HA -0.141 4.196 4.340 -0.005 0.000 0.207 364 L C 2.538 179.370 176.870 -0.063 0.000 1.086 364 L CA 1.086 55.888 54.840 -0.065 0.000 0.760 364 L CB -0.457 41.563 42.059 -0.064 0.000 0.910 364 L HN 0.249 nan 8.230 nan 0.000 0.437 365 K N 0.293 120.665 120.400 -0.045 0.000 2.057 365 K HA -0.122 4.195 4.320 -0.005 0.000 0.207 365 K C 1.826 178.406 176.600 -0.034 0.000 1.049 365 K CA 1.226 57.490 56.287 -0.038 0.000 0.931 365 K CB -0.510 31.974 32.500 -0.027 0.000 0.714 365 K HN 0.309 nan 8.250 nan 0.000 0.440 366 N N 0.962 119.644 118.700 -0.030 0.000 2.270 366 N HA -0.083 4.654 4.740 -0.005 0.000 0.181 366 N C 1.686 177.177 175.510 -0.033 0.000 1.016 366 N CA 1.197 54.232 53.050 -0.024 0.000 0.870 366 N CB -0.300 38.177 38.487 -0.017 0.000 0.979 366 N HN 0.179 nan 8.380 nan 0.000 0.431 367 A N 0.501 123.291 122.820 -0.050 0.000 1.898 367 A HA -0.056 4.260 4.320 -0.005 0.000 0.216 367 A C 2.349 179.889 177.584 -0.073 0.000 1.181 367 A CA 1.210 53.205 52.037 -0.070 0.000 0.620 367 A CB -0.701 18.234 19.000 -0.109 0.000 0.819 367 A HN 0.104 nan 8.150 nan 0.000 0.442 368 V N 0.064 119.933 119.914 -0.075 0.000 2.626 368 V HA -0.207 3.910 4.120 -0.005 0.000 0.252 368 V C 2.342 178.419 176.094 -0.028 0.000 1.067 368 V CA 1.964 64.226 62.300 -0.063 0.000 1.081 368 V CB -0.716 31.065 31.823 -0.070 0.000 0.686 368 V HN 0.596 nan 8.190 nan 0.000 0.468 369 E N 0.226 120.412 120.200 -0.023 0.000 2.028 369 E HA -0.247 4.100 4.350 -0.005 0.000 0.191 369 E C 2.438 179.037 176.600 -0.002 0.000 0.988 369 E CA 1.315 57.710 56.400 -0.008 0.000 0.799 369 E CB -0.200 29.495 29.700 -0.008 0.000 0.755 369 E HN 0.481 nan 8.360 nan 0.000 0.447 370 R N 0.942 121.437 120.500 -0.008 0.000 2.127 370 R HA -0.154 4.183 4.340 -0.005 0.000 0.238 370 R C 2.139 178.443 176.300 0.007 0.000 1.134 370 R CA 1.184 57.284 56.100 -0.001 0.000 0.975 370 R CB -0.170 30.126 30.300 -0.006 0.000 0.865 370 R HN 0.154 nan 8.270 nan 0.000 0.447 371 I N 0.604 121.174 120.570 -0.001 0.000 2.235 371 I HA -0.193 3.974 4.170 -0.005 0.000 0.241 371 I C 2.283 178.429 176.117 0.048 0.000 1.085 371 I CA 1.187 62.498 61.300 0.017 0.000 1.378 371 I CB -0.183 37.809 38.000 -0.013 0.000 1.076 371 I HN 0.134 nan 8.210 nan 0.000 0.415 372 K N 0.867 121.292 120.400 0.042 0.000 2.160 372 K HA -0.196 4.120 4.320 -0.005 0.000 0.206 372 K C 2.141 178.766 176.600 0.041 0.000 1.047 372 K CA 1.582 57.900 56.287 0.052 0.000 0.930 372 K CB -0.227 32.297 32.500 0.040 0.000 0.720 372 K HN 0.342 nan 8.250 nan 0.000 0.450 373 A N 0.833 123.671 122.820 0.030 0.000 1.929 373 A HA -0.189 4.128 4.320 -0.005 0.000 0.216 373 A C 2.029 179.630 177.584 0.029 0.000 1.176 373 A CA 1.184 53.236 52.037 0.025 0.000 0.628 373 A CB -0.306 18.705 19.000 0.018 0.000 0.816 373 A HN 0.308 nan 8.150 nan 0.000 0.444 374 Q N -0.517 119.304 119.800 0.035 0.000 2.172 374 Q HA 0.026 4.363 4.340 -0.005 0.000 0.200 374 Q C 1.721 177.747 176.000 0.044 0.000 0.964 374 Q CA 0.983 56.810 55.803 0.039 0.000 0.855 374 Q CB -0.171 28.593 28.738 0.044 0.000 0.918 374 Q HN 0.710 nan 8.270 nan 0.000 0.444 375 I N 0.748 121.351 120.570 0.054 0.000 2.756 375 I HA -0.196 3.970 4.170 -0.005 0.000 0.262 375 I C 0.926 177.061 176.117 0.031 0.000 1.225 375 I CA 0.493 61.823 61.300 0.050 0.000 1.472 375 I CB -0.019 38.023 38.000 0.069 0.000 1.094 375 I HN 0.247 nan 8.210 nan 0.000 0.454 376 Q N 0.000 119.817 119.800 0.029 0.000 2.315 376 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 376 Q CA 0.000 55.815 55.803 0.021 0.000 1.022 376 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 376 Q HN 0.000 nan 8.270 nan 0.000 0.481