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 3i9l_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYGL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.149 176.117 0.054 0.000 1.063 1 I CA 0.000 61.331 61.300 0.053 0.000 1.566 1 I CB 0.000 38.029 38.000 0.048 0.000 1.214 2 V N 3.345 123.287 119.914 0.046 0.000 2.406 2 V HA 0.409 4.530 4.120 0.002 0.000 0.272 2 V C -1.996 174.141 176.094 0.071 0.000 1.043 2 V CA -1.237 61.096 62.300 0.054 0.000 0.915 2 V CB 0.737 32.587 31.823 0.045 0.000 0.988 2 V HN 0.607 nan 8.190 nan 0.000 0.466 3 P HA 0.194 nan 4.420 nan 0.000 0.274 3 P C 0.021 177.411 177.300 0.148 0.000 1.231 3 P CA -0.267 62.919 63.100 0.142 0.000 0.790 3 P CB 0.229 32.044 31.700 0.192 0.000 0.951 4 T N 3.303 117.965 114.554 0.179 0.000 2.908 4 T HA 0.050 4.401 4.350 0.002 0.000 0.301 4 T C 0.734 175.536 174.700 0.170 0.000 1.019 4 T CA 0.068 62.264 62.100 0.161 0.000 1.152 4 T CB -0.110 68.867 68.868 0.182 0.000 0.966 4 T HN 0.236 nan 8.240 nan 0.000 0.540 5 R N 2.393 122.966 120.500 0.122 0.000 2.594 5 R HA 0.108 4.449 4.340 0.002 0.000 0.272 5 R C 0.562 176.928 176.300 0.110 0.000 1.074 5 R CA -0.299 55.871 56.100 0.116 0.000 1.105 5 R CB 0.240 30.585 30.300 0.075 0.000 1.008 5 R HN 0.747 nan 8.270 nan 0.000 0.472 6 E N 1.099 121.370 120.200 0.118 0.000 2.269 6 E HA -0.247 4.104 4.350 0.002 0.000 0.223 6 E C 0.680 177.300 176.600 0.035 0.000 1.244 6 E CA 0.085 56.525 56.400 0.068 0.000 0.713 6 E CB -0.884 28.829 29.700 0.022 0.000 1.178 6 E HN 0.457 nan 8.360 nan 0.000 0.370 7 L N 0.793 122.077 121.223 0.101 0.000 2.013 7 L HA -0.242 4.100 4.340 0.002 0.000 0.212 7 L C 2.338 179.140 176.870 -0.113 0.000 1.073 7 L CA 2.769 57.660 54.840 0.085 0.000 0.753 7 L CB -0.270 41.919 42.059 0.215 0.000 0.890 7 L HN 0.404 nan 8.230 nan 0.000 0.432 8 E N -1.003 118.950 120.200 -0.412 0.000 2.047 8 E HA -0.238 4.113 4.350 0.002 0.000 0.191 8 E C 1.878 178.147 176.600 -0.551 0.000 0.987 8 E CA 1.230 56.990 56.400 -1.067 0.000 0.799 8 E CB -0.062 28.821 29.700 -1.362 0.000 0.752 8 E HN 0.577 nan 8.360 nan 0.000 0.449 9 N N 0.292 118.811 118.700 -0.302 0.000 2.149 9 N HA -0.147 4.594 4.740 0.002 0.000 0.188 9 N C 1.884 177.343 175.510 -0.087 0.000 1.019 9 N CA 1.179 54.130 53.050 -0.166 0.000 0.857 9 N CB -0.321 38.106 38.487 -0.100 0.000 0.997 9 N HN 0.082 nan 8.380 nan 0.000 0.426 10 V N 0.892 120.774 119.914 -0.054 0.000 2.323 10 V HA -0.166 3.955 4.120 0.002 0.000 0.244 10 V C 2.001 178.099 176.094 0.007 0.000 1.041 10 V CA 1.134 63.426 62.300 -0.013 0.000 1.025 10 V CB -0.678 31.148 31.823 0.006 0.000 0.656 10 V HN 0.135 nan 8.190 nan 0.000 0.451 11 F N 0.619 120.471 119.950 -0.163 0.000 2.069 11 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 11 F C 2.046 177.791 175.800 -0.093 0.000 1.113 11 F CA 1.838 59.746 58.000 -0.154 0.000 1.214 11 F CB -0.329 38.590 39.000 -0.135 0.000 0.978 11 F HN 0.018 nan 8.300 nan 0.000 0.474 12 L N -0.398 120.938 121.223 0.189 0.000 2.141 12 L HA -0.081 4.260 4.340 0.002 0.000 0.209 12 L C 2.742 179.627 176.870 0.025 0.000 1.094 12 L CA 1.161 56.072 54.840 0.117 0.000 0.763 12 L CB -1.407 40.647 42.059 -0.008 0.000 0.908 12 L HN 0.359 nan 8.230 nan 0.000 0.437 13 G N -0.416 108.386 108.800 0.004 0.000 2.394 13 G HA2 -0.188 3.773 3.960 0.002 0.000 0.215 13 G HA3 -0.188 3.773 3.960 0.002 0.000 0.215 13 G C 1.750 176.679 174.900 0.048 0.000 1.165 13 G CA 0.183 45.292 45.100 0.015 0.000 0.784 13 G HN 0.227 nan 8.290 nan 0.000 0.535 14 R N -0.673 119.854 120.500 0.044 0.000 2.092 14 R HA -0.048 4.293 4.340 0.002 0.000 0.231 14 R C 2.608 178.992 176.300 0.141 0.000 1.119 14 R CA 1.149 57.342 56.100 0.155 0.000 0.970 14 R CB -0.792 29.562 30.300 0.090 0.000 0.864 14 R HN 0.424 nan 8.270 nan 0.000 0.440 15 c N 1.110 119.686 118.600 -0.040 0.000 2.432 15 c HA -0.107 4.465 4.570 0.002 0.000 0.277 15 c C 2.601 176.717 174.090 0.044 0.000 1.249 15 c CA 1.023 57.308 56.329 -0.073 0.000 1.725 15 c CB -0.489 41.931 42.510 -0.150 0.000 2.028 15 c HN 0.304 nan 8.230 nan 0.000 0.477 16 K N 1.140 121.569 120.400 0.049 0.000 2.062 16 K HA -0.111 4.210 4.320 0.002 0.000 0.205 16 K C 1.761 178.398 176.600 0.060 0.000 1.051 16 K CA 2.312 58.631 56.287 0.053 0.000 0.941 16 K CB -0.824 31.698 32.500 0.037 0.000 0.719 16 K HN 0.549 nan 8.250 nan 0.000 0.440 17 D N -0.735 119.709 120.400 0.073 0.000 2.116 17 D HA -0.236 4.405 4.640 0.002 0.000 0.193 17 D C 1.843 178.160 176.300 0.028 0.000 0.998 17 D CA 1.336 55.373 54.000 0.061 0.000 0.836 17 D CB -0.378 40.491 40.800 0.114 0.000 0.951 17 D HN 0.316 nan 8.370 nan 0.000 0.449 18 Y N 1.468 121.713 120.300 -0.092 0.000 2.097 18 Y HA -0.176 4.374 4.550 0.000 0.000 0.282 18 Y C 2.359 178.196 175.900 -0.105 0.000 1.152 18 Y CA 2.450 60.426 58.100 -0.208 0.000 1.136 18 Y CB -0.584 37.698 38.460 -0.298 0.000 0.975 18 Y HN 0.084 nan 8.280 nan 0.000 0.498 19 E N -0.214 120.120 120.200 0.223 0.000 2.065 19 E HA -0.243 4.108 4.350 0.002 0.000 0.201 19 E C 1.908 178.537 176.600 0.049 0.000 1.016 19 E CA 2.118 58.609 56.400 0.152 0.000 0.818 19 E CB -0.254 29.502 29.700 0.094 0.000 0.749 19 E HN 0.480 nan 8.360 nan 0.000 0.453 20 I N 0.315 120.893 120.570 0.014 0.000 2.716 20 I HA -0.084 4.088 4.170 0.002 0.000 0.259 20 I C 2.364 178.449 176.117 -0.055 0.000 1.172 20 I CA 1.575 62.866 61.300 -0.014 0.000 1.478 20 I CB -0.608 37.388 38.000 -0.007 0.000 1.104 20 I HN 0.333 nan 8.210 nan 0.000 0.439 21 T N -2.640 111.854 114.554 -0.099 0.000 2.993 21 T HA 0.234 4.585 4.350 0.002 0.000 0.260 21 T C 0.805 175.359 174.700 -0.244 0.000 0.939 21 T CA -0.353 61.665 62.100 -0.138 0.000 0.886 21 T CB 0.616 69.421 68.868 -0.105 0.000 1.209 21 T HN -0.098 nan 8.240 nan 0.000 0.518 22 R N 1.052 121.320 120.500 -0.387 0.000 2.460 22 R HA 0.451 4.792 4.340 0.002 0.000 0.303 22 R C -0.530 175.426 176.300 -0.572 0.000 0.968 22 R CA -0.834 54.889 56.100 -0.628 0.000 0.889 22 R CB 0.052 29.821 30.300 -0.886 0.000 1.123 22 R HN 0.438 nan 8.270 nan 0.000 0.455 23 Y N -0.047 120.010 120.300 -0.404 0.000 4.177 23 Y HA -0.283 4.268 4.550 0.002 0.000 0.227 23 Y C 1.316 177.103 175.900 -0.189 0.000 1.154 23 Y CA 0.193 58.128 58.100 -0.276 0.000 1.887 23 Y CB -2.203 36.084 38.460 -0.288 0.000 1.594 23 Y HN 0.549 nan 8.280 nan 0.000 0.668 24 L N -0.168 120.997 121.223 -0.096 0.000 2.131 24 L HA -0.189 4.152 4.340 0.002 0.000 0.210 24 L C 1.568 178.426 176.870 -0.019 0.000 1.092 24 L CA 1.702 56.509 54.840 -0.055 0.000 0.759 24 L CB -0.169 41.847 42.059 -0.071 0.000 0.903 24 L HN 0.274 nan 8.230 nan 0.000 0.435 25 D N -1.071 119.316 120.400 -0.021 0.000 2.368 25 D HA 0.203 4.844 4.640 0.002 0.000 0.218 25 D C 1.560 177.866 176.300 0.010 0.000 1.112 25 D CA 0.416 54.410 54.000 -0.010 0.000 0.834 25 D CB 0.896 41.681 40.800 -0.024 0.000 0.953 25 D HN 0.369 nan 8.370 nan 0.000 0.505 26 I N -0.922 119.673 120.570 0.041 0.000 4.033 26 I HA 0.132 4.303 4.170 0.002 0.000 0.296 26 I C 0.302 176.457 176.117 0.063 0.000 1.210 26 I CA 0.281 61.620 61.300 0.065 0.000 1.341 26 I CB 1.004 39.087 38.000 0.139 0.000 1.369 26 I HN -0.222 nan 8.210 nan 0.000 0.453 27 L N 2.421 123.693 121.223 0.082 0.000 2.401 27 L HA 0.489 4.830 4.340 0.002 0.000 0.266 27 L C -2.586 174.334 176.870 0.083 0.000 0.991 27 L CA -1.763 53.125 54.840 0.080 0.000 0.818 27 L CB 2.377 44.495 42.059 0.099 0.000 1.321 27 L HN -0.181 nan 8.230 nan 0.000 0.413 28 P HA 0.195 nan 4.420 nan 0.000 0.274 28 P C -1.120 176.233 177.300 0.088 0.000 1.237 28 P CA -0.603 62.534 63.100 0.060 0.000 0.793 28 P CB 0.656 32.380 31.700 0.040 0.000 0.977 29 R N 0.752 121.296 120.500 0.074 0.000 2.582 29 R HA 0.360 4.701 4.340 0.002 0.000 0.271 29 R C 0.143 176.473 176.300 0.050 0.000 1.078 29 R CA -0.779 55.371 56.100 0.083 0.000 1.127 29 R CB -0.166 30.171 30.300 0.061 0.000 1.038 29 R HN 0.285 nan 8.270 nan 0.000 0.500 30 V N 2.872 122.806 119.914 0.034 0.000 3.170 30 V HA 0.228 4.349 4.120 0.002 0.000 0.309 30 V C 1.896 178.002 176.094 0.019 0.000 1.071 30 V CA -0.459 61.847 62.300 0.011 0.000 1.063 30 V CB 1.258 33.067 31.823 -0.023 0.000 1.123 30 V HN 0.683 nan 8.190 nan 0.000 0.464 31 R N 0.212 120.722 120.500 0.017 0.000 2.119 31 R HA 0.052 4.393 4.340 0.002 0.000 0.222 31 R C 0.736 177.053 176.300 0.029 0.000 1.088 31 R CA 0.446 56.560 56.100 0.023 0.000 0.984 31 R CB -0.062 30.251 30.300 0.021 0.000 0.884 31 R HN 0.594 nan 8.270 nan 0.000 0.447 32 S N 1.777 117.494 115.700 0.029 0.000 2.549 32 S HA 0.007 4.479 4.470 0.002 0.000 0.279 32 S C -0.234 174.403 174.600 0.060 0.000 1.321 32 S CA -0.619 57.609 58.200 0.046 0.000 1.054 32 S CB 0.856 64.088 63.200 0.052 0.000 0.899 32 S HN 0.218 nan 8.310 nan 0.000 0.497 33 D N 0.818 121.261 120.400 0.072 0.000 2.377 33 D HA 0.108 4.749 4.640 0.002 0.000 0.245 33 D C 0.963 177.339 176.300 0.127 0.000 1.196 33 D CA -0.662 53.388 54.000 0.083 0.000 0.962 33 D CB 0.089 40.931 40.800 0.071 0.000 1.127 33 D HN 0.369 nan 8.370 nan 0.000 0.471 34 c N -0.147 118.533 118.600 0.133 0.000 2.422 34 c HA -0.118 4.453 4.570 0.002 0.000 0.279 34 c C 2.794 177.056 174.090 0.288 0.000 1.305 34 c CA 1.270 57.725 56.329 0.209 0.000 1.757 34 c CB -1.461 41.145 42.510 0.159 0.000 1.962 34 c HN 0.814 nan 8.230 nan 0.000 0.499 35 S N 1.903 117.720 115.700 0.194 0.000 2.382 35 S HA -0.088 4.383 4.470 0.002 0.000 0.228 35 S C 1.981 176.720 174.600 0.230 0.000 1.027 35 S CA 1.350 59.671 58.200 0.202 0.000 0.991 35 S CB -0.543 62.727 63.200 0.117 0.000 0.823 35 S HN 0.619 nan 8.310 nan 0.000 0.469 36 A N 2.084 125.014 122.820 0.184 0.000 1.898 36 A HA 0.171 4.493 4.320 0.002 0.000 0.216 36 A C 2.320 180.031 177.584 0.212 0.000 1.181 36 A CA 1.316 53.448 52.037 0.159 0.000 0.620 36 A CB -0.857 18.214 19.000 0.119 0.000 0.819 36 A HN 0.522 nan 8.150 nan 0.000 0.442 37 L N -1.537 119.863 121.223 0.296 0.000 2.046 37 L HA -0.210 4.131 4.340 0.002 0.000 0.208 37 L C 2.632 179.784 176.870 0.470 0.000 1.077 37 L CA 1.529 56.645 54.840 0.460 0.000 0.747 37 L CB -0.524 41.850 42.059 0.526 0.000 0.896 37 L HN 0.804 nan 8.230 nan 0.000 0.432 38 W N 1.846 123.241 121.300 0.158 0.000 2.335 38 W HA -0.276 4.387 4.660 0.006 0.000 0.311 38 W C 2.442 178.883 176.519 -0.130 0.000 1.213 38 W CA 1.910 59.048 57.345 -0.345 0.000 1.274 38 W CB -0.125 29.126 29.460 -0.349 0.000 1.148 38 W HN 0.159 nan 8.180 nan 0.000 0.498 39 K N 0.331 120.690 120.400 -0.068 0.000 2.063 39 K HA -0.231 4.090 4.320 0.002 0.000 0.208 39 K C 1.595 178.099 176.600 -0.160 0.000 1.048 39 K CA 2.187 58.398 56.287 -0.127 0.000 0.928 39 K CB -0.406 32.114 32.500 0.034 0.000 0.713 39 K HN -0.048 nan 8.250 nan 0.000 0.442 40 D N -0.214 120.175 120.400 -0.017 0.000 2.149 40 D HA -0.135 4.507 4.640 0.002 0.000 0.201 40 D C 1.616 177.906 176.300 -0.017 0.000 0.972 40 D CA 0.730 54.762 54.000 0.053 0.000 0.835 40 D CB -0.201 40.738 40.800 0.233 0.000 0.966 40 D HN 0.185 nan 8.370 nan 0.000 0.476 41 F N 0.744 120.503 119.950 -0.319 0.000 2.075 41 F HA -0.179 4.350 4.527 0.003 0.000 0.297 41 F C 2.080 177.540 175.800 -0.567 0.000 1.113 41 F CA 1.017 58.650 58.000 -0.610 0.000 1.218 41 F CB -0.582 37.759 39.000 -1.099 0.000 0.984 41 F HN -0.136 nan 8.300 nan 0.000 0.472 42 F N 2.220 121.407 119.950 -1.272 0.000 2.171 42 F HA -0.156 4.373 4.527 0.002 0.000 0.300 42 F C 2.543 177.580 175.800 -1.273 0.000 1.090 42 F CA 2.110 59.141 58.000 -1.615 0.000 1.293 42 F CB -0.731 37.330 39.000 -1.564 0.000 1.013 42 F HN 0.144 nan 8.300 nan 0.000 0.486 43 K N 0.132 120.085 120.400 -0.744 0.000 2.365 43 K HA 0.036 4.357 4.320 0.002 0.000 0.199 43 K C 1.997 178.257 176.600 -0.567 0.000 1.045 43 K CA 1.023 56.972 56.287 -0.563 0.000 0.962 43 K CB -0.570 31.763 32.500 -0.277 0.000 0.759 43 K HN 0.194 nan 8.250 nan 0.000 0.469 44 A N 1.462 123.904 122.820 -0.630 0.000 1.972 44 A HA -0.093 4.228 4.320 0.002 0.000 0.219 44 A C 1.694 178.956 177.584 -0.538 0.000 1.169 44 A CA 1.408 53.062 52.037 -0.637 0.000 0.635 44 A CB -0.590 17.740 19.000 -1.116 0.000 0.810 44 A HN 0.679 nan 8.150 nan 0.000 0.446 45 F N -1.417 118.155 119.950 -0.629 0.000 2.831 45 F HA 0.337 4.865 4.527 0.001 0.000 0.334 45 F C 0.719 176.278 175.800 -0.401 0.000 1.071 45 F CA -0.160 57.597 58.000 -0.406 0.000 1.172 45 F CB -0.493 38.377 39.000 -0.216 0.000 1.054 45 F HN 0.058 nan 8.300 nan 0.000 0.572 46 S N 0.309 115.311 115.700 -1.163 0.000 2.580 46 S HA 0.368 4.839 4.470 0.002 0.000 0.274 46 S C -0.039 174.330 174.600 -0.385 0.000 1.329 46 S CA -0.220 57.311 58.200 -1.116 0.000 1.036 46 S CB 0.096 62.097 63.200 -1.998 0.000 0.919 46 S HN 0.372 nan 8.310 nan 0.000 0.515 47 F N -0.979 118.818 119.950 -0.255 0.000 3.074 47 F HA -0.161 4.368 4.527 0.003 0.000 0.289 47 F C 0.408 176.154 175.800 -0.091 0.000 0.863 47 F CA 1.031 58.958 58.000 -0.120 0.000 1.121 47 F CB -1.928 37.002 39.000 -0.117 0.000 1.169 47 F HN 0.669 nan 8.300 nan 0.000 0.570 48 K N -0.608 119.792 120.400 0.001 0.000 2.480 48 K HA 0.427 4.749 4.320 0.002 0.000 0.258 48 K C -0.163 176.447 176.600 0.017 0.000 0.990 48 K CA -1.266 55.029 56.287 0.013 0.000 0.857 48 K CB 1.693 34.189 32.500 -0.006 0.000 1.384 48 K HN -0.008 nan 8.250 nan 0.000 0.446 49 N N 2.162 120.870 118.700 0.014 0.000 2.374 49 N HA -0.042 4.699 4.740 0.002 0.000 0.241 49 N C -1.669 173.849 175.510 0.014 0.000 1.262 49 N CA -0.962 52.091 53.050 0.005 0.000 0.880 49 N CB 0.460 38.941 38.487 -0.010 0.000 1.105 49 N HN 0.314 nan 8.380 nan 0.000 0.438 50 P HA -0.047 nan 4.420 nan 0.000 0.223 50 P C 0.085 177.357 177.300 -0.048 0.000 1.151 50 P CA 1.058 64.173 63.100 0.026 0.000 0.787 50 P CB 0.143 31.833 31.700 -0.016 0.000 0.788 51 c N -0.587 117.943 118.600 -0.117 0.000 2.754 51 c HA 0.191 4.763 4.570 0.002 0.000 0.276 51 c C 1.164 175.241 174.090 -0.020 0.000 1.264 51 c CA -0.249 55.995 56.329 -0.141 0.000 1.700 51 c CB -1.737 40.658 42.510 -0.192 0.000 1.885 51 c HN 0.167 nan 8.230 nan 0.000 0.607 52 D N 1.861 122.267 120.400 0.010 0.000 2.713 52 D HA 0.344 4.985 4.640 0.002 0.000 0.229 52 D C -0.206 176.122 176.300 0.046 0.000 1.136 52 D CA 0.507 54.520 54.000 0.021 0.000 1.010 52 D CB -0.456 40.350 40.800 0.009 0.000 1.084 52 D HN 0.398 nan 8.370 nan 0.000 0.495 53 L N 1.302 122.573 121.223 0.079 0.000 2.376 53 L HA 0.564 4.905 4.340 0.002 0.000 0.258 53 L C -0.437 176.505 176.870 0.121 0.000 1.013 53 L CA -1.042 53.865 54.840 0.113 0.000 0.822 53 L CB 2.218 44.404 42.059 0.213 0.000 1.388 53 L HN 0.089 nan 8.230 nan 0.000 0.413 54 D N -0.228 120.248 120.400 0.126 0.000 2.752 54 D HA 0.219 4.860 4.640 0.002 0.000 0.313 54 D C 0.223 176.620 176.300 0.161 0.000 1.225 54 D CA -0.729 53.352 54.000 0.135 0.000 0.976 54 D CB 0.705 41.561 40.800 0.094 0.000 1.443 54 D HN 0.172 nan 8.370 nan 0.000 0.515 55 L N 0.067 121.381 121.223 0.151 0.000 2.362 55 L HA 0.120 4.461 4.340 0.002 0.000 0.219 55 L C 1.979 178.935 176.870 0.143 0.000 1.134 55 L CA 1.972 56.903 54.840 0.152 0.000 0.807 55 L CB -1.211 40.946 42.059 0.163 0.000 0.927 55 L HN 0.799 nan 8.230 nan 0.000 0.447 56 G N -2.116 106.757 108.800 0.121 0.000 2.880 56 G HA2 -0.078 3.884 3.960 0.002 0.000 0.209 56 G HA3 -0.078 3.884 3.960 0.002 0.000 0.209 56 G C 1.622 176.588 174.900 0.109 0.000 1.157 56 G CA 0.422 45.585 45.100 0.105 0.000 0.779 56 G HN 0.336 nan 8.290 nan 0.000 0.539 57 S N 0.134 115.899 115.700 0.107 0.000 2.368 57 S HA -0.100 4.371 4.470 0.002 0.000 0.225 57 S C 1.393 175.951 174.600 -0.070 0.000 1.030 57 S CA 0.859 59.040 58.200 -0.031 0.000 0.999 57 S CB -0.323 62.807 63.200 -0.117 0.000 0.844 57 S HN 0.538 nan 8.310 nan 0.000 0.459 58 Y N 1.384 121.829 120.300 0.242 0.000 2.571 58 Y HA 0.318 4.869 4.550 0.002 0.000 0.275 58 Y C 1.708 177.843 175.900 0.392 0.000 1.179 58 Y CA -0.525 57.787 58.100 0.354 0.000 1.242 58 Y CB -0.111 38.694 38.460 0.576 0.000 1.126 58 Y HN 0.109 nan 8.280 nan 0.000 0.524 59 K N 0.771 121.379 120.400 0.347 0.000 2.034 59 K HA -0.251 4.070 4.320 0.002 0.000 0.214 59 K C 1.021 177.762 176.600 0.234 0.000 1.051 59 K CA 2.397 58.840 56.287 0.260 0.000 0.931 59 K CB -0.033 32.552 32.500 0.142 0.000 0.715 59 K HN 0.254 nan 8.250 nan 0.000 0.446 60 D N -0.121 120.390 120.400 0.185 0.000 2.117 60 D HA -0.153 4.488 4.640 0.002 0.000 0.197 60 D C 1.658 178.061 176.300 0.172 0.000 0.987 60 D CA 0.880 54.964 54.000 0.141 0.000 0.829 60 D CB -0.348 40.511 40.800 0.099 0.000 0.961 60 D HN 0.231 nan 8.370 nan 0.000 0.460 61 F N 0.714 120.713 119.950 0.081 0.000 2.069 61 F HA -0.210 4.318 4.527 0.002 0.000 0.298 61 F C 1.992 177.746 175.800 -0.076 0.000 1.113 61 F CA 1.316 59.323 58.000 0.011 0.000 1.214 61 F CB -0.564 38.457 39.000 0.036 0.000 0.978 61 F HN -0.158 nan 8.300 nan 0.000 0.474 62 F N 0.425 120.343 119.950 -0.053 0.000 2.234 62 F HA -0.125 4.403 4.527 0.002 0.000 0.299 62 F C 2.584 178.278 175.800 -0.177 0.000 1.087 62 F CA 1.735 59.584 58.000 -0.252 0.000 1.340 62 F CB -1.373 37.568 39.000 -0.098 0.000 1.031 62 F HN -0.091 nan 8.300 nan 0.000 0.500 63 T N -1.192 113.412 114.554 0.082 0.000 2.746 63 T HA -0.161 4.190 4.350 0.002 0.000 0.267 63 T C 2.289 176.981 174.700 -0.013 0.000 1.039 63 T CA 1.741 63.867 62.100 0.045 0.000 1.142 63 T CB -0.363 68.541 68.868 0.060 0.000 0.866 63 T HN 0.153 nan 8.240 nan 0.000 0.444 64 S N 1.033 116.700 115.700 -0.054 0.000 2.383 64 S HA 0.067 4.539 4.470 0.002 0.000 0.227 64 S C 2.259 176.774 174.600 -0.142 0.000 1.026 64 S CA 0.882 59.042 58.200 -0.067 0.000 0.981 64 S CB -0.235 62.945 63.200 -0.033 0.000 0.818 64 S HN 0.563 nan 8.310 nan 0.000 0.472 65 A N 0.293 122.929 122.820 -0.307 0.000 2.275 65 A HA 0.243 4.565 4.320 0.002 0.000 0.212 65 A C 0.934 178.403 177.584 -0.192 0.000 1.201 65 A CA -0.002 51.816 52.037 -0.364 0.000 0.843 65 A CB -0.070 18.441 19.000 -0.815 0.000 0.873 65 A HN 0.365 nan 8.150 nan 0.000 0.492 66 Q N 1.100 120.847 119.800 -0.089 0.000 2.304 66 Q HA 0.366 4.707 4.340 0.002 0.000 0.260 66 Q C -0.526 175.476 176.000 0.003 0.000 0.965 66 Q CA 0.492 56.292 55.803 -0.004 0.000 0.898 66 Q CB 0.363 29.133 28.738 0.053 0.000 1.196 66 Q HN 0.580 nan 8.270 nan 0.000 0.402 67 Q N 2.096 121.908 119.800 0.021 0.000 2.266 67 Q HA 0.289 4.630 4.340 0.002 0.000 0.261 67 Q C -1.001 175.019 176.000 0.032 0.000 0.985 67 Q CA -0.770 55.049 55.803 0.026 0.000 0.873 67 Q CB 1.664 30.423 28.738 0.034 0.000 1.306 67 Q HN 0.621 nan 8.270 nan 0.000 0.447 68 Q N 1.765 121.579 119.800 0.023 0.000 2.286 68 Q HA 0.082 4.423 4.340 0.002 0.000 0.290 68 Q C -1.206 174.797 176.000 0.005 0.000 1.049 68 Q CA 0.351 56.159 55.803 0.010 0.000 0.923 68 Q CB 0.428 29.171 28.738 0.008 0.000 1.183 68 Q HN 0.474 nan 8.270 nan 0.000 0.383 69 L N 6.280 127.492 121.223 -0.020 0.000 2.331 69 L HA 0.558 4.899 4.340 0.002 0.000 0.275 69 L C -1.988 174.861 176.870 -0.035 0.000 1.022 69 L CA -2.456 52.365 54.840 -0.031 0.000 0.812 69 L CB 1.410 43.411 42.059 -0.097 0.000 1.257 69 L HN 0.647 nan 8.230 nan 0.000 0.435 70 P HA 0.011 nan 4.420 nan 0.000 0.267 70 P C -0.742 176.539 177.300 -0.031 0.000 1.209 70 P CA -0.259 62.828 63.100 -0.021 0.000 0.763 70 P CB 0.759 32.451 31.700 -0.012 0.000 0.816 71 K N 3.950 124.333 120.400 -0.030 0.000 2.524 71 K HA -0.088 4.233 4.320 0.002 0.000 0.279 71 K C 0.633 177.219 176.600 -0.023 0.000 0.993 71 K CA 0.190 56.459 56.287 -0.030 0.000 1.030 71 K CB -0.158 32.327 32.500 -0.025 0.000 0.891 71 K HN 0.407 nan 8.250 nan 0.000 0.488 72 N N 2.327 121.018 118.700 -0.015 0.000 2.936 72 N HA -0.180 4.561 4.740 0.002 0.000 0.236 72 N C -0.433 175.101 175.510 0.040 0.000 0.930 72 N CA 1.461 54.516 53.050 0.008 0.000 0.966 72 N CB -0.679 37.806 38.487 -0.005 0.000 1.090 72 N HN 0.666 nan 8.380 nan 0.000 0.592 73 K N 0.123 120.543 120.400 0.033 0.000 2.402 73 K HA 0.247 4.569 4.320 0.002 0.000 0.204 73 K C 0.006 176.701 176.600 0.159 0.000 1.056 73 K CA -0.001 56.331 56.287 0.076 0.000 1.069 73 K CB 1.374 33.865 32.500 -0.016 0.000 0.888 73 K HN -0.094 nan 8.250 nan 0.000 0.546 74 V N 2.881 122.826 119.914 0.052 0.000 2.508 74 V HA 0.173 4.295 4.120 0.002 0.000 0.281 74 V C -0.043 176.034 176.094 -0.029 0.000 1.041 74 V CA -0.030 62.227 62.300 -0.073 0.000 1.016 74 V CB 0.979 32.625 31.823 -0.296 0.000 0.984 74 V HN 0.248 nan 8.190 nan 0.000 0.478 75 M N 6.069 125.636 119.600 -0.056 0.000 2.456 75 M HA 0.658 5.139 4.480 0.002 0.000 0.324 75 M C -1.807 174.443 176.300 -0.084 0.000 1.124 75 M CA -0.276 54.986 55.300 -0.064 0.000 0.959 75 M CB 1.703 34.212 32.600 -0.151 0.000 1.692 75 M HN 0.464 nan 8.290 nan 0.000 0.444 76 F N 3.462 123.518 119.950 0.177 0.000 2.556 76 F HA 0.789 5.318 4.527 0.003 0.000 0.327 76 F C -0.713 175.252 175.800 0.275 0.000 1.059 76 F CA -0.310 57.798 58.000 0.180 0.000 0.953 76 F CB 1.577 40.551 39.000 -0.042 0.000 1.227 76 F HN 0.641 nan 8.300 nan 0.000 0.478 77 W N -0.312 121.195 121.300 0.345 0.000 3.213 77 W HA 0.737 5.398 4.660 0.002 0.000 0.318 77 W C -2.132 174.566 176.519 0.299 0.000 1.248 77 W CA -1.251 56.216 57.345 0.204 0.000 1.187 77 W CB 1.286 30.748 29.460 0.002 0.000 1.403 77 W HN 0.364 nan 8.180 nan 0.000 0.556 78 S N 0.797 116.726 115.700 0.381 0.000 2.672 78 S HA 0.568 5.039 4.470 0.002 0.000 0.291 78 S C 0.493 175.310 174.600 0.361 0.000 1.145 78 S CA 0.131 58.504 58.200 0.288 0.000 1.013 78 S CB 1.265 64.650 63.200 0.307 0.000 1.017 78 S HN 1.568 nan 8.310 nan 0.000 0.487 79 G N 1.392 110.466 108.800 0.456 0.000 2.162 79 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 79 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 79 G C 0.330 175.408 174.900 0.297 0.000 0.976 79 G CA 0.400 45.699 45.100 0.332 0.000 0.655 79 G HN 1.694 nan 8.290 nan 0.000 0.533 80 V N -3.602 116.539 119.914 0.378 0.000 2.724 80 V HA 0.569 4.690 4.120 0.002 0.000 0.341 80 V C 1.193 177.216 176.094 -0.118 0.000 1.254 80 V CA 0.023 62.398 62.300 0.125 0.000 1.261 80 V CB -0.532 31.331 31.823 0.067 0.000 1.445 80 V HN 0.372 nan 8.190 nan 0.000 0.652 81 Y N 1.860 121.960 120.300 -0.333 0.000 2.040 81 Y HA -0.242 4.310 4.550 0.003 0.000 0.275 81 Y C 2.089 177.802 175.900 -0.311 0.000 1.171 81 Y CA 2.778 60.442 58.100 -0.727 0.000 1.123 81 Y CB 0.070 38.247 38.460 -0.471 0.000 0.963 81 Y HN 0.449 nan 8.280 nan 0.000 0.493 82 D N -0.318 120.127 120.400 0.075 0.000 2.117 82 D HA -0.135 4.506 4.640 0.002 0.000 0.198 82 D C 2.021 178.302 176.300 -0.032 0.000 0.982 82 D CA 1.713 55.759 54.000 0.077 0.000 0.828 82 D CB -0.261 40.589 40.800 0.083 0.000 0.967 82 D HN 0.479 nan 8.370 nan 0.000 0.464 83 E N 0.800 120.966 120.200 -0.057 0.000 2.072 83 E HA -0.044 4.307 4.350 0.002 0.000 0.191 83 E C 2.029 178.575 176.600 -0.091 0.000 0.985 83 E CA 1.099 57.465 56.400 -0.056 0.000 0.801 83 E CB -0.251 29.414 29.700 -0.058 0.000 0.750 83 E HN 0.218 nan 8.360 nan 0.000 0.452 84 A N 0.480 123.163 122.820 -0.229 0.000 1.877 84 A HA -0.210 4.111 4.320 0.002 0.000 0.216 84 A C 1.680 179.014 177.584 -0.417 0.000 1.186 84 A CA 1.811 53.646 52.037 -0.337 0.000 0.620 84 A CB -0.770 17.866 19.000 -0.608 0.000 0.822 84 A HN 0.294 nan 8.150 nan 0.000 0.443 85 H N -0.420 118.388 119.070 -0.437 0.000 2.428 85 H HA -0.024 4.535 4.556 0.004 0.000 0.296 85 H C 1.500 176.761 175.328 -0.112 0.000 1.062 85 H CA 1.315 57.169 56.048 -0.323 0.000 1.350 85 H CB 0.013 29.464 29.762 -0.519 0.000 1.403 85 H HN 0.407 nan 8.280 nan 0.000 0.533 86 D N -0.431 119.987 120.400 0.030 0.000 2.117 86 D HA -0.167 4.474 4.640 0.002 0.000 0.198 86 D C 1.800 178.175 176.300 0.125 0.000 0.982 86 D CA 0.872 54.916 54.000 0.074 0.000 0.828 86 D CB -0.329 40.512 40.800 0.068 0.000 0.967 86 D HN 0.330 nan 8.370 nan 0.000 0.464 87 Y N 1.581 121.868 120.300 -0.023 0.000 2.163 87 Y HA -0.040 4.511 4.550 0.001 0.000 0.288 87 Y C 2.205 178.158 175.900 0.088 0.000 1.136 87 Y CA 1.180 59.295 58.100 0.025 0.000 1.147 87 Y CB -0.677 37.783 38.460 -0.000 0.000 0.987 87 Y HN -0.065 nan 8.280 nan 0.000 0.509 88 A N 0.366 123.182 122.820 -0.008 0.000 1.972 88 A HA -0.202 4.120 4.320 0.002 0.000 0.219 88 A C 1.176 178.750 177.584 -0.016 0.000 1.169 88 A CA 1.364 53.402 52.037 0.001 0.000 0.635 88 A CB -0.732 18.257 19.000 -0.018 0.000 0.810 88 A HN 0.635 nan 8.150 nan 0.000 0.446 89 N N -1.513 117.195 118.700 0.013 0.000 2.726 89 N HA -0.155 4.586 4.740 0.002 0.000 0.253 89 N C -0.028 175.512 175.510 0.050 0.000 1.059 89 N CA 1.276 54.340 53.050 0.024 0.000 0.701 89 N CB -2.276 36.203 38.487 -0.014 0.000 0.899 89 N HN 0.582 nan 8.380 nan 0.000 0.548 90 T N -0.934 113.687 114.554 0.111 0.000 3.882 90 T HA -0.050 4.301 4.350 0.002 0.000 0.366 90 T C 1.409 176.249 174.700 0.232 0.000 0.760 90 T CA 2.103 64.319 62.100 0.193 0.000 1.931 90 T CB -1.845 67.082 68.868 0.098 0.000 1.807 90 T HN 1.717 nan 8.240 nan 0.000 0.790 91 G N 0.800 109.718 108.800 0.196 0.000 2.225 91 G HA2 -0.413 3.548 3.960 0.002 0.000 0.254 91 G HA3 -0.413 3.548 3.960 0.002 0.000 0.254 91 G C 0.815 175.748 174.900 0.055 0.000 0.988 91 G CA 1.011 46.216 45.100 0.174 0.000 0.625 91 G HN 0.978 nan 8.290 nan 0.000 0.527 92 R N 0.835 121.341 120.500 0.009 0.000 2.090 92 R HA 0.200 4.541 4.340 0.002 0.000 0.228 92 R C 2.162 178.380 176.300 -0.137 0.000 1.110 92 R CA 1.847 57.915 56.100 -0.053 0.000 0.973 92 R CB -0.300 29.969 30.300 -0.051 0.000 0.869 92 R HN 0.422 nan 8.270 nan 0.000 0.440 93 K N -1.312 118.969 120.400 -0.199 0.000 2.190 93 K HA 0.111 4.432 4.320 0.002 0.000 0.202 93 K C -0.537 175.669 176.600 -0.657 0.000 1.045 93 K CA 0.414 56.438 56.287 -0.437 0.000 0.976 93 K CB 0.348 32.547 32.500 -0.503 0.000 0.849 93 K HN 0.096 nan 8.250 nan 0.000 0.468 94 Y N -0.162 120.051 120.300 -0.144 0.000 2.609 94 Y HA 0.363 4.913 4.550 0.001 0.000 0.342 94 Y C -0.437 175.439 175.900 -0.041 0.000 1.058 94 Y CA -1.418 56.626 58.100 -0.094 0.000 1.055 94 Y CB 1.210 39.603 38.460 -0.112 0.000 1.292 94 Y HN -0.179 nan 8.280 nan 0.000 0.476 95 I N 1.700 122.370 120.570 0.166 0.000 2.440 95 I HA 0.319 4.491 4.170 0.002 0.000 0.294 95 I C 0.450 176.657 176.117 0.149 0.000 0.995 95 I CA -0.437 60.942 61.300 0.130 0.000 1.306 95 I CB 1.159 39.225 38.000 0.110 0.000 1.407 95 I HN 0.763 nan 8.210 nan 0.000 0.501 96 T N 2.781 117.401 114.554 0.110 0.000 2.940 96 T HA 0.373 4.724 4.350 0.002 0.000 0.288 96 T C 0.902 175.581 174.700 -0.034 0.000 1.045 96 T CA -0.721 61.429 62.100 0.084 0.000 1.018 96 T CB 1.403 70.276 68.868 0.009 0.000 1.151 96 T HN 0.348 nan 8.240 nan 0.000 0.529 97 L N 0.561 121.584 121.223 -0.334 0.000 2.127 97 L HA 0.045 4.386 4.340 0.002 0.000 0.211 97 L C 2.077 178.930 176.870 -0.029 0.000 1.089 97 L CA 1.899 56.373 54.840 -0.610 0.000 0.757 97 L CB -1.077 40.630 42.059 -0.586 0.000 0.899 97 L HN 0.787 nan 8.230 nan 0.000 0.434 98 E N -0.389 119.929 120.200 0.198 0.000 2.478 98 E HA -0.102 4.249 4.350 0.002 0.000 0.198 98 E C 1.363 178.139 176.600 0.294 0.000 1.046 98 E CA 0.801 57.382 56.400 0.302 0.000 0.870 98 E CB -0.161 29.745 29.700 0.344 0.000 0.818 98 E HN 0.569 nan 8.360 nan 0.000 0.527 99 D N -0.060 120.432 120.400 0.154 0.000 2.360 99 D HA -0.019 4.622 4.640 0.002 0.000 0.210 99 D C 0.589 176.745 176.300 -0.241 0.000 1.047 99 D CA 0.440 54.381 54.000 -0.099 0.000 0.854 99 D CB 0.166 40.819 40.800 -0.245 0.000 0.936 99 D HN 0.216 nan 8.370 nan 0.000 0.514 100 T N -0.951 113.586 114.554 -0.028 0.000 2.828 100 T HA 0.127 4.478 4.350 0.002 0.000 0.290 100 T C 1.427 176.043 174.700 -0.140 0.000 1.019 100 T CA -0.732 61.349 62.100 -0.031 0.000 1.031 100 T CB 1.736 70.621 68.868 0.029 0.000 1.001 100 T HN -0.176 nan 8.240 nan 0.000 0.531 101 L N 2.011 122.967 121.223 -0.445 0.000 1.990 101 L HA 0.058 4.399 4.340 0.002 0.000 0.213 101 L C -0.623 176.049 176.870 -0.329 0.000 1.072 101 L CA 2.000 56.320 54.840 -0.867 0.000 0.755 101 L CB -1.431 40.171 42.059 -0.761 0.000 0.889 101 L HN 0.613 nan 8.230 nan 0.000 0.432 102 P HA -0.059 nan 4.420 nan 0.000 0.218 102 P C 1.685 179.106 177.300 0.202 0.000 1.152 102 P CA 1.837 64.956 63.100 0.032 0.000 0.826 102 P CB -0.352 31.316 31.700 -0.054 0.000 0.790 103 G N -0.693 108.249 108.800 0.236 0.000 2.422 103 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 103 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 103 G C 1.658 176.809 174.900 0.419 0.000 1.146 103 G CA 0.540 45.911 45.100 0.452 0.000 0.769 103 G HN 0.209 nan 8.290 nan 0.000 0.547 104 Y N 0.985 121.376 120.300 0.153 0.000 2.200 104 Y HA -0.046 4.506 4.550 0.002 0.000 0.290 104 Y C 2.911 178.865 175.900 0.090 0.000 1.137 104 Y CA 1.782 59.986 58.100 0.172 0.000 1.163 104 Y CB -0.111 38.499 38.460 0.250 0.000 0.988 104 Y HN 0.141 nan 8.280 nan 0.000 0.518 105 M N -0.929 118.771 119.600 0.168 0.000 2.117 105 M HA -0.201 4.280 4.480 0.002 0.000 0.262 105 M C 1.102 177.323 176.300 -0.132 0.000 1.065 105 M CA 1.268 56.510 55.300 -0.098 0.000 1.114 105 M CB -0.176 32.156 32.600 -0.446 0.000 1.361 105 M HN 0.220 nan 8.290 nan 0.000 0.408 106 L N -0.656 120.569 121.223 0.005 0.000 2.693 106 L HA 0.191 4.532 4.340 0.002 0.000 0.235 106 L C 0.398 177.495 176.870 0.379 0.000 1.127 106 L CA 0.083 54.936 54.840 0.021 0.000 0.914 106 L CB -1.433 40.457 42.059 -0.282 0.000 1.193 106 L HN 0.209 nan 8.230 nan 0.000 0.502 107 N N 0.866 119.791 118.700 0.376 0.000 2.359 107 N HA -0.097 4.644 4.740 0.002 0.000 0.261 107 N C 0.985 176.594 175.510 0.165 0.000 1.267 107 N CA 1.060 54.305 53.050 0.324 0.000 0.864 107 N CB 0.497 39.083 38.487 0.165 0.000 1.063 107 N HN 0.155 nan 8.380 nan 0.000 0.474 108 S N -0.248 115.534 115.700 0.137 0.000 2.691 108 S HA -0.206 4.265 4.470 0.002 0.000 0.262 108 S C 0.249 174.916 174.600 0.113 0.000 1.284 108 S CA 0.621 58.847 58.200 0.044 0.000 1.372 108 S CB -1.620 61.563 63.200 -0.027 0.000 1.693 108 S HN 0.544 nan 8.310 nan 0.000 0.647 109 L N 1.365 122.729 121.223 0.235 0.000 2.421 109 L HA 0.660 5.002 4.340 0.002 0.000 0.263 109 L C 0.260 177.322 176.870 0.319 0.000 1.122 109 L CA -0.634 54.371 54.840 0.276 0.000 0.804 109 L CB 0.871 43.106 42.059 0.292 0.000 1.150 109 L HN 0.045 nan 8.230 nan 0.000 0.457 110 V N 0.678 120.765 119.914 0.289 0.000 2.577 110 V HA 0.511 4.632 4.120 0.002 0.000 0.303 110 V C -1.116 175.128 176.094 0.250 0.000 1.042 110 V CA -0.419 61.932 62.300 0.086 0.000 0.872 110 V CB 1.615 33.451 31.823 0.022 0.000 0.998 110 V HN 0.887 nan 8.190 nan 0.000 0.423 111 W N 4.312 125.541 121.300 -0.117 0.000 3.066 111 W HA 0.816 5.475 4.660 -0.001 0.000 0.330 111 W C -1.119 175.294 176.519 -0.177 0.000 1.253 111 W CA -1.033 56.250 57.345 -0.105 0.000 1.187 111 W CB 0.987 30.326 29.460 -0.201 0.000 1.434 111 W HN 0.868 nan 8.180 nan 0.000 0.572 112 c N 0.520 119.196 118.600 0.127 0.000 3.307 112 c HA 0.927 5.498 4.570 0.002 0.000 0.333 112 c C 0.491 174.807 174.090 0.376 0.000 1.291 112 c CA -0.235 56.165 56.329 0.118 0.000 1.273 112 c CB 1.238 43.873 42.510 0.208 0.000 1.580 112 c HN 1.482 nan 8.230 nan 0.000 0.481 113 G N 0.874 109.915 108.800 0.402 0.000 2.572 113 G HA2 0.585 4.546 3.960 0.002 0.000 0.261 113 G HA3 0.585 4.546 3.960 0.002 0.000 0.261 113 G C -0.793 174.186 174.900 0.131 0.000 1.197 113 G CA -0.015 45.270 45.100 0.308 0.000 0.870 113 G HN 1.265 nan 8.290 nan 0.000 0.548 114 Q N -0.776 119.038 119.800 0.024 0.000 2.456 114 Q HA 0.455 4.796 4.340 0.002 0.000 0.284 114 Q C 0.331 176.299 176.000 -0.054 0.000 1.061 114 Q CA -1.083 54.711 55.803 -0.016 0.000 0.799 114 Q CB 1.956 30.677 28.738 -0.028 0.000 1.445 114 Q HN 0.429 nan 8.270 nan 0.000 0.411 115 R N 0.224 120.728 120.500 0.006 0.000 2.093 115 R HA 0.149 4.491 4.340 0.002 0.000 0.224 115 R C 0.593 176.976 176.300 0.138 0.000 1.101 115 R CA 1.054 57.201 56.100 0.078 0.000 0.979 115 R CB -0.037 30.305 30.300 0.070 0.000 0.877 115 R HN 0.672 nan 8.270 nan 0.000 0.441 116 A N 1.886 124.744 122.820 0.063 0.000 2.386 116 A HA 0.060 4.381 4.320 0.002 0.000 0.248 116 A C 0.049 177.681 177.584 0.080 0.000 1.082 116 A CA -0.463 51.627 52.037 0.089 0.000 0.789 116 A CB 0.145 19.168 19.000 0.038 0.000 1.025 116 A HN 0.254 nan 8.150 nan 0.000 0.490 117 N N 1.365 120.186 118.700 0.202 0.000 2.294 117 N HA 0.002 4.743 4.740 0.002 0.000 0.248 117 N C -1.669 173.851 175.510 0.016 0.000 1.242 117 N CA -0.349 52.832 53.050 0.219 0.000 0.848 117 N CB 0.731 39.358 38.487 0.232 0.000 1.084 117 N HN 0.397 nan 8.380 nan 0.000 0.457 118 P HA 0.164 nan 4.420 nan 0.000 0.257 118 P C 0.473 177.661 177.300 -0.186 0.000 1.325 118 P CA 0.279 63.417 63.100 0.064 0.000 0.850 118 P CB 0.258 32.007 31.700 0.081 0.000 1.324 119 G N 0.092 108.487 108.800 -0.675 0.000 2.194 119 G HA2 -0.225 3.736 3.960 0.002 0.000 0.236 119 G HA3 -0.225 3.736 3.960 0.002 0.000 0.236 119 G C -0.162 174.532 174.900 -0.343 0.000 0.987 119 G CA 0.101 44.369 45.100 -1.387 0.000 0.635 119 G HN 0.488 nan 8.290 nan 0.000 0.520 120 F N -0.822 119.031 119.950 -0.162 0.000 2.626 120 F HA 0.789 5.315 4.527 -0.001 0.000 0.311 120 F C -0.945 174.921 175.800 0.110 0.000 1.088 120 F CA -2.615 55.443 58.000 0.096 0.000 0.949 120 F CB 0.987 40.237 39.000 0.416 0.000 1.322 120 F HN -0.050 nan 8.300 nan 0.000 0.461 121 N N 1.513 120.295 118.700 0.136 0.000 2.426 121 N HA 0.206 4.947 4.740 0.002 0.000 0.257 121 N C -0.233 175.301 175.510 0.039 0.000 1.002 121 N CA -0.065 52.987 53.050 0.003 0.000 0.942 121 N CB 1.272 39.798 38.487 0.064 0.000 1.112 121 N HN 0.901 nan 8.380 nan 0.000 0.499 122 E N 2.011 122.156 120.200 -0.091 0.000 2.479 122 E HA 0.051 4.403 4.350 0.002 0.000 0.193 122 E C 0.569 177.189 176.600 0.033 0.000 1.049 122 E CA 0.400 56.799 56.400 -0.001 0.000 0.870 122 E CB 0.645 30.297 29.700 -0.081 0.000 0.944 122 E HN 0.599 nan 8.360 nan 0.000 0.492 123 K N -0.088 120.325 120.400 0.021 0.000 2.306 123 K HA 0.221 4.542 4.320 0.002 0.000 0.200 123 K C 0.498 177.123 176.600 0.042 0.000 1.083 123 K CA 0.227 56.530 56.287 0.026 0.000 0.959 123 K CB 1.225 33.729 32.500 0.007 0.000 0.994 123 K HN -0.121 nan 8.250 nan 0.000 0.492 124 V N 1.243 121.187 119.914 0.049 0.000 2.891 124 V HA 0.293 4.414 4.120 0.002 0.000 0.304 124 V C -1.813 174.327 176.094 0.076 0.000 1.171 124 V CA -0.833 61.500 62.300 0.055 0.000 0.943 124 V CB 1.891 33.735 31.823 0.035 0.000 1.037 124 V HN 0.350 nan 8.190 nan 0.000 0.427 125 c N 6.410 125.066 118.600 0.094 0.000 2.561 125 c HA 0.669 5.240 4.570 0.002 0.000 0.319 125 c C -2.550 171.628 174.090 0.146 0.000 1.198 125 c CA -1.235 55.180 56.329 0.144 0.000 1.665 125 c CB 2.103 44.711 42.510 0.163 0.000 2.258 125 c HN 0.761 nan 8.230 nan 0.000 0.493 126 P HA 0.059 nan 4.420 nan 0.000 0.266 126 P C 0.357 177.797 177.300 0.234 0.000 1.195 126 P CA 0.471 63.594 63.100 0.039 0.000 0.768 126 P CB 0.504 32.027 31.700 -0.294 0.000 0.838 127 D N 1.820 122.296 120.400 0.127 0.000 2.315 127 D HA -0.211 4.430 4.640 0.002 0.000 0.211 127 D C 0.631 177.082 176.300 0.251 0.000 0.977 127 D CA 0.981 55.070 54.000 0.148 0.000 0.894 127 D CB -0.419 40.426 40.800 0.075 0.000 0.910 127 D HN 0.385 nan 8.370 nan 0.000 0.490 128 F N -1.408 118.539 119.950 -0.006 0.000 2.611 128 F HA -0.371 4.158 4.527 0.003 0.000 0.542 128 F C 1.669 177.479 175.800 0.017 0.000 0.522 128 F CA 1.513 59.514 58.000 0.001 0.000 0.997 128 F CB -0.992 38.003 39.000 -0.008 0.000 1.739 128 F HN 0.065 nan 8.300 nan 0.000 0.263 129 K N -0.248 120.246 120.400 0.156 0.000 2.520 129 K HA -0.151 4.170 4.320 0.002 0.000 0.197 129 K C 1.906 178.520 176.600 0.025 0.000 1.043 129 K CA 1.565 57.899 56.287 0.079 0.000 0.944 129 K CB -0.341 32.196 32.500 0.062 0.000 0.770 129 K HN 0.646 nan 8.250 nan 0.000 0.480 130 T N -1.247 113.299 114.554 -0.014 0.000 3.035 130 T HA 0.001 4.352 4.350 0.002 0.000 0.259 130 T C 0.974 175.599 174.700 -0.125 0.000 1.078 130 T CA 0.021 62.076 62.100 -0.074 0.000 1.132 130 T CB -0.092 68.719 68.868 -0.096 0.000 0.900 130 T HN 0.097 nan 8.240 nan 0.000 0.480 131 c N 2.942 121.430 118.600 -0.186 0.000 2.443 131 c HA 0.612 5.183 4.570 0.002 0.000 0.369 131 c C -2.062 172.001 174.090 -0.045 0.000 1.241 131 c CA -1.520 54.696 56.329 -0.189 0.000 2.413 131 c CB 0.973 43.268 42.510 -0.359 0.000 2.451 131 c HN 0.422 nan 8.230 nan 0.000 0.595 132 P HA 0.022 nan 4.420 nan 0.000 0.269 132 P C 0.826 178.163 177.300 0.062 0.000 1.217 132 P CA 0.109 63.219 63.100 0.017 0.000 0.783 132 P CB 0.348 32.057 31.700 0.016 0.000 0.898 133 V N 1.795 121.748 119.914 0.064 0.000 2.324 133 V HA -0.281 3.840 4.120 0.002 0.000 0.250 133 V C 2.166 178.348 176.094 0.145 0.000 1.060 133 V CA 2.395 64.751 62.300 0.093 0.000 1.042 133 V CB -1.073 30.786 31.823 0.060 0.000 0.650 133 V HN 0.675 nan 8.190 nan 0.000 0.450 134 Q N 0.374 120.253 119.800 0.133 0.000 2.224 134 Q HA -0.097 4.244 4.340 0.002 0.000 0.203 134 Q C 2.020 178.135 176.000 0.193 0.000 0.970 134 Q CA 2.176 58.079 55.803 0.166 0.000 0.865 134 Q CB -0.670 28.145 28.738 0.128 0.000 0.922 134 Q HN 0.656 nan 8.270 nan 0.000 0.445 135 A N 1.829 124.757 122.820 0.179 0.000 1.878 135 A HA -0.059 4.262 4.320 0.002 0.000 0.213 135 A C 2.310 180.110 177.584 0.360 0.000 1.192 135 A CA 1.033 53.207 52.037 0.230 0.000 0.619 135 A CB -0.550 18.534 19.000 0.140 0.000 0.837 135 A HN 0.345 nan 8.150 nan 0.000 0.446 136 R N 0.240 120.954 120.500 0.357 0.000 2.127 136 R HA -0.147 4.194 4.340 0.002 0.000 0.238 136 R C 1.073 177.594 176.300 0.369 0.000 1.134 136 R CA 1.844 58.224 56.100 0.467 0.000 0.975 136 R CB -0.171 30.333 30.300 0.340 0.000 0.865 136 R HN 0.648 nan 8.270 nan 0.000 0.447 137 E N -0.412 119.989 120.200 0.334 0.000 2.474 137 E HA -0.004 4.347 4.350 0.002 0.000 0.195 137 E C 1.348 178.104 176.600 0.260 0.000 1.039 137 E CA -0.040 56.595 56.400 0.391 0.000 0.881 137 E CB 0.557 30.489 29.700 0.387 0.000 0.970 137 E HN 0.205 nan 8.360 nan 0.000 0.486 138 S N 0.623 116.490 115.700 0.279 0.000 2.359 138 S HA -0.218 4.253 4.470 0.002 0.000 0.223 138 S C 1.609 176.355 174.600 0.243 0.000 1.039 138 S CA 1.289 59.666 58.200 0.296 0.000 1.042 138 S CB -0.127 63.337 63.200 0.440 0.000 0.915 138 S HN 0.403 nan 8.310 nan 0.000 0.439 139 F N 0.131 120.098 119.950 0.029 0.000 2.074 139 F HA 0.114 4.643 4.527 0.004 0.000 0.290 139 F C 1.808 177.390 175.800 -0.363 0.000 1.118 139 F CA 1.513 59.319 58.000 -0.323 0.000 1.199 139 F CB -0.743 37.903 39.000 -0.591 0.000 1.012 139 F HN 0.290 nan 8.300 nan 0.000 0.472 140 W N 0.400 121.644 121.300 -0.094 0.000 2.519 140 W HA 0.078 4.737 4.660 -0.001 0.000 0.266 140 W C 2.521 178.647 176.519 -0.655 0.000 1.253 140 W CA 0.903 57.970 57.345 -0.464 0.000 1.274 140 W CB -0.959 28.113 29.460 -0.647 0.000 1.114 140 W HN 0.179 nan 8.180 nan 0.000 0.596 141 G N 0.171 108.783 108.800 -0.313 0.000 2.404 141 G HA2 -0.282 3.679 3.960 0.002 0.000 0.215 141 G HA3 -0.282 3.679 3.960 0.002 0.000 0.215 141 G C 1.394 175.801 174.900 -0.820 0.000 1.174 141 G CA 1.205 45.760 45.100 -0.909 0.000 0.780 141 G HN 0.104 nan 8.290 nan 0.000 0.537 142 M N 1.651 120.861 119.600 -0.649 0.000 2.229 142 M HA 0.241 4.722 4.480 0.002 0.000 0.264 142 M C 2.602 178.242 176.300 -1.100 0.000 1.063 142 M CA 1.300 56.196 55.300 -0.673 0.000 1.114 142 M CB -0.477 31.824 32.600 -0.498 0.000 1.387 142 M HN 0.229 nan 8.290 nan 0.000 0.420 143 A N -1.167 120.809 122.820 -1.406 0.000 1.883 143 A HA -0.166 4.155 4.320 0.002 0.000 0.217 143 A C 2.305 179.651 177.584 -0.396 0.000 1.186 143 A CA 2.356 53.710 52.037 -1.138 0.000 0.624 143 A CB -1.209 17.389 19.000 -0.670 0.000 0.822 143 A HN 0.556 nan 8.150 nan 0.000 0.444 144 S N -0.145 115.415 115.700 -0.233 0.000 2.368 144 S HA -0.098 4.373 4.470 0.002 0.000 0.224 144 S C 2.330 177.032 174.600 0.171 0.000 1.029 144 S CA 1.350 59.599 58.200 0.081 0.000 0.988 144 S CB -0.285 63.012 63.200 0.161 0.000 0.838 144 S HN 0.641 nan 8.310 nan 0.000 0.462 145 S N 1.057 116.775 115.700 0.030 0.000 2.356 145 S HA -0.105 4.366 4.470 0.002 0.000 0.223 145 S C 2.159 176.817 174.600 0.098 0.000 1.032 145 S CA 1.331 59.587 58.200 0.094 0.000 1.005 145 S CB -0.473 62.751 63.200 0.040 0.000 0.867 145 S HN 0.541 nan 8.310 nan 0.000 0.449 146 S N -0.140 115.554 115.700 -0.010 0.000 2.368 146 S HA -0.109 4.362 4.470 0.002 0.000 0.224 146 S C 1.734 176.447 174.600 0.187 0.000 1.029 146 S CA 0.950 59.183 58.200 0.056 0.000 0.988 146 S CB -0.472 62.697 63.200 -0.052 0.000 0.838 146 S HN 0.601 nan 8.310 nan 0.000 0.462 147 Y N 2.097 122.420 120.300 0.038 0.000 2.181 147 Y HA 0.024 4.576 4.550 0.003 0.000 0.288 147 Y C 2.384 178.384 175.900 0.166 0.000 1.146 147 Y CA 1.240 59.382 58.100 0.070 0.000 1.164 147 Y CB -0.963 37.521 38.460 0.041 0.000 0.982 147 Y HN 0.295 nan 8.280 nan 0.000 0.515 148 A N -0.724 122.307 122.820 0.352 0.000 1.902 148 A HA -0.267 4.054 4.320 0.002 0.000 0.217 148 A C 2.051 179.734 177.584 0.164 0.000 1.181 148 A CA 1.946 54.184 52.037 0.336 0.000 0.623 148 A CB -1.351 17.822 19.000 0.289 0.000 0.818 148 A HN 0.724 nan 8.150 nan 0.000 0.443 149 H N -0.129 118.991 119.070 0.083 0.000 2.422 149 H HA -0.022 4.535 4.556 0.002 0.000 0.298 149 H C 1.889 177.233 175.328 0.027 0.000 1.098 149 H CA 1.839 57.919 56.048 0.052 0.000 1.315 149 H CB -0.018 29.773 29.762 0.048 0.000 1.382 149 H HN 0.389 nan 8.280 nan 0.000 0.523 150 S N -0.292 115.392 115.700 -0.027 0.000 2.558 150 S HA 0.315 4.786 4.470 0.002 0.000 0.217 150 S C 0.698 175.217 174.600 -0.135 0.000 0.975 150 S CA 0.188 58.333 58.200 -0.092 0.000 0.912 150 S CB -0.031 63.162 63.200 -0.012 0.000 0.776 150 S HN 0.611 nan 8.310 nan 0.000 0.526 151 A N 1.854 124.589 122.820 -0.141 0.000 2.425 151 A HA 0.452 4.773 4.320 0.002 0.000 0.249 151 A C 0.125 177.647 177.584 -0.105 0.000 1.084 151 A CA -0.055 51.897 52.037 -0.142 0.000 0.781 151 A CB 0.336 19.295 19.000 -0.069 0.000 1.019 151 A HN 0.409 nan 8.150 nan 0.000 0.490 152 E N 0.559 120.704 120.200 -0.091 0.000 2.340 152 E HA 0.563 4.915 4.350 0.002 0.000 0.273 152 E C 0.417 176.980 176.600 -0.062 0.000 0.891 152 E CA -0.274 56.082 56.400 -0.074 0.000 0.757 152 E CB 1.944 31.609 29.700 -0.059 0.000 1.231 152 E HN 1.479 nan 8.360 nan 0.000 0.439 153 G N 2.190 110.954 108.800 -0.060 0.000 2.512 153 G HA2 -0.289 3.673 3.960 0.002 0.000 0.254 153 G HA3 -0.289 3.673 3.960 0.002 0.000 0.254 153 G C -0.567 174.294 174.900 -0.064 0.000 1.199 153 G CA -0.366 44.706 45.100 -0.046 0.000 0.941 153 G HN 0.587 nan 8.290 nan 0.000 0.569 154 E N 0.448 120.630 120.200 -0.030 0.000 2.316 154 E HA 0.427 4.778 4.350 0.002 0.000 0.275 154 E C 0.530 177.136 176.600 0.010 0.000 1.029 154 E CA 0.066 56.455 56.400 -0.018 0.000 0.871 154 E CB 1.657 31.367 29.700 0.017 0.000 1.022 154 E HN 1.023 nan 8.360 nan 0.000 0.418 155 V N 0.384 120.301 119.914 0.005 0.000 2.769 155 V HA 0.625 4.746 4.120 0.002 0.000 0.312 155 V C -0.119 176.034 176.094 0.098 0.000 1.058 155 V CA -0.663 61.696 62.300 0.099 0.000 0.952 155 V CB 2.028 33.973 31.823 0.203 0.000 1.019 155 V HN 0.512 nan 8.190 nan 0.000 0.445 156 T N 3.737 118.358 114.554 0.112 0.000 2.856 156 T HA 0.607 4.958 4.350 0.002 0.000 0.283 156 T C -1.580 173.194 174.700 0.124 0.000 1.008 156 T CA -0.103 62.003 62.100 0.009 0.000 0.997 156 T CB 1.296 70.014 68.868 -0.250 0.000 0.992 156 T HN 0.850 nan 8.240 nan 0.000 0.454 157 Y N 3.210 123.435 120.300 -0.125 0.000 2.329 157 Y HA 0.599 5.150 4.550 0.001 0.000 0.328 157 Y C -0.982 174.836 175.900 -0.137 0.000 0.992 157 Y CA -1.775 56.215 58.100 -0.184 0.000 1.151 157 Y CB 1.314 39.523 38.460 -0.419 0.000 1.150 157 Y HN 0.628 nan 8.280 nan 0.000 0.450 158 M N 8.352 127.857 119.600 -0.159 0.000 2.238 158 M HA 0.684 5.165 4.480 0.002 0.000 0.350 158 M C -1.358 174.711 176.300 -0.386 0.000 1.138 158 M CA -0.773 54.381 55.300 -0.243 0.000 1.040 158 M CB 0.650 33.199 32.600 -0.085 0.000 1.639 158 M HN 0.549 nan 8.290 nan 0.000 0.451 159 V N 0.905 120.588 119.914 -0.385 0.000 3.126 159 V HA 0.625 4.746 4.120 0.002 0.000 0.314 159 V C -1.006 175.018 176.094 -0.116 0.000 1.138 159 V CA -0.978 61.142 62.300 -0.300 0.000 1.034 159 V CB 1.912 33.505 31.823 -0.383 0.000 1.075 159 V HN 0.765 nan 8.190 nan 0.000 0.442 160 D N 1.426 121.810 120.400 -0.028 0.000 2.313 160 D HA 0.494 5.135 4.640 0.002 0.000 0.239 160 D C 0.834 177.157 176.300 0.039 0.000 1.142 160 D CA 0.437 54.448 54.000 0.018 0.000 0.847 160 D CB 1.513 42.347 40.800 0.056 0.000 1.082 160 D HN 0.956 nan 8.370 nan 0.000 0.480 161 G N 1.938 110.780 108.800 0.071 0.000 3.284 161 G HA2 0.043 4.004 3.960 0.002 0.000 0.236 161 G HA3 0.043 4.004 3.960 0.002 0.000 0.236 161 G C 0.584 175.592 174.900 0.179 0.000 1.158 161 G CA -0.293 44.904 45.100 0.162 0.000 0.774 161 G HN 0.389 nan 8.290 nan 0.000 0.545 162 S N 0.128 115.894 115.700 0.110 0.000 2.855 162 S HA 0.191 4.663 4.470 0.002 0.000 0.249 162 S C -0.039 174.585 174.600 0.041 0.000 1.033 162 S CA -0.584 57.653 58.200 0.063 0.000 1.038 162 S CB 0.287 63.523 63.200 0.059 0.000 0.960 162 S HN 0.282 nan 8.310 nan 0.000 0.548 163 N N 3.192 121.920 118.700 0.046 0.000 2.469 163 N HA 0.292 5.033 4.740 0.002 0.000 0.253 163 N C -2.069 173.460 175.510 0.031 0.000 0.970 163 N CA -1.944 51.129 53.050 0.039 0.000 0.940 163 N CB 1.728 40.243 38.487 0.047 0.000 1.128 163 N HN 0.001 nan 8.380 nan 0.000 0.503 164 P HA 0.008 nan 4.420 nan 0.000 0.233 164 P C 0.363 177.673 177.300 0.017 0.000 1.167 164 P CA 0.832 63.942 63.100 0.017 0.000 0.770 164 P CB 0.669 32.375 31.700 0.010 0.000 0.837 165 K N -0.658 119.754 120.400 0.020 0.000 2.354 165 K HA 0.211 4.532 4.320 0.002 0.000 0.194 165 K C 0.122 176.733 176.600 0.018 0.000 1.045 165 K CA 0.352 56.649 56.287 0.017 0.000 1.026 165 K CB 1.040 33.551 32.500 0.018 0.000 0.866 165 K HN -0.003 nan 8.250 nan 0.000 0.530 166 V N 3.352 123.281 119.914 0.025 0.000 2.524 166 V HA 0.226 4.347 4.120 0.002 0.000 0.297 166 V C -2.589 173.524 176.094 0.033 0.000 1.035 166 V CA -2.091 60.224 62.300 0.025 0.000 0.867 166 V CB 1.700 33.544 31.823 0.035 0.000 1.004 166 V HN -0.019 nan 8.190 nan 0.000 0.426 167 P HA 0.156 nan 4.420 nan 0.000 0.268 167 P C 0.833 178.172 177.300 0.064 0.000 1.208 167 P CA 0.162 63.288 63.100 0.043 0.000 0.777 167 P CB 0.871 32.588 31.700 0.028 0.000 0.875 168 A N 2.033 124.908 122.820 0.092 0.000 1.883 168 A HA -0.162 4.159 4.320 0.002 0.000 0.217 168 A C 0.694 178.382 177.584 0.174 0.000 1.186 168 A CA 1.641 53.737 52.037 0.099 0.000 0.624 168 A CB -1.135 17.922 19.000 0.095 0.000 0.822 168 A HN 0.641 nan 8.150 nan 0.000 0.444 169 Y N 0.736 121.108 120.300 0.120 0.000 2.376 169 Y HA 0.592 5.143 4.550 0.002 0.000 0.340 169 Y C -0.193 175.800 175.900 0.154 0.000 0.965 169 Y CA -1.429 56.798 58.100 0.211 0.000 1.078 169 Y CB 1.050 39.667 38.460 0.262 0.000 1.193 169 Y HN 0.465 nan 8.280 nan 0.000 0.452 170 R N 5.651 125.631 120.500 -0.867 0.000 2.707 170 R HA 0.474 4.815 4.340 0.002 0.000 0.272 170 R C -2.911 172.853 176.300 -0.893 0.000 1.011 170 R CA -2.050 53.548 56.100 -0.836 0.000 0.893 170 R CB 1.847 31.960 30.300 -0.312 0.000 1.233 170 R HN 0.336 nan 8.270 nan 0.000 0.464 171 P HA -0.101 nan 4.420 nan 0.000 0.226 171 P C 0.037 177.207 177.300 -0.218 0.000 1.153 171 P CA 1.060 63.985 63.100 -0.291 0.000 0.777 171 P CB 0.097 31.720 31.700 -0.129 0.000 0.794 172 D N -0.907 119.367 120.400 -0.210 0.000 2.340 172 D HA -0.004 4.637 4.640 0.002 0.000 0.217 172 D C 0.576 176.773 176.300 -0.173 0.000 1.081 172 D CA -0.015 53.880 54.000 -0.176 0.000 0.842 172 D CB -0.448 40.268 40.800 -0.140 0.000 0.934 172 D HN 0.122 nan 8.370 nan 0.000 0.511 173 S N -0.766 114.852 115.700 -0.137 0.000 2.624 173 S HA 0.227 4.698 4.470 0.002 0.000 0.263 173 S C 1.078 175.677 174.600 -0.002 0.000 1.287 173 S CA -0.685 57.475 58.200 -0.066 0.000 0.990 173 S CB 0.250 63.494 63.200 0.074 0.000 0.950 173 S HN 0.016 nan 8.310 nan 0.000 0.561 174 F N -0.328 119.716 119.950 0.157 0.000 2.134 174 F HA -0.012 4.517 4.527 0.002 0.000 0.299 174 F C 2.024 177.964 175.800 0.232 0.000 1.097 174 F CA 1.603 59.759 58.000 0.260 0.000 1.264 174 F CB -0.432 38.673 39.000 0.175 0.000 1.001 174 F HN 0.675 nan 8.300 nan 0.000 0.479 175 F N 0.849 120.930 119.950 0.219 0.000 2.146 175 F HA -0.024 4.504 4.527 0.002 0.000 0.298 175 F C 2.359 178.158 175.800 -0.001 0.000 1.096 175 F CA 1.591 59.611 58.000 0.035 0.000 1.275 175 F CB -1.004 37.898 39.000 -0.163 0.000 1.008 175 F HN -0.094 nan 8.300 nan 0.000 0.480 176 G N -0.320 108.505 108.800 0.042 0.000 2.432 176 G HA2 -0.287 3.674 3.960 0.002 0.000 0.219 176 G HA3 -0.287 3.674 3.960 0.002 0.000 0.219 176 G C 1.704 176.496 174.900 -0.180 0.000 1.135 176 G CA 0.960 46.045 45.100 -0.026 0.000 0.767 176 G HN 0.407 nan 8.290 nan 0.000 0.550 177 K N -1.411 118.857 120.400 -0.219 0.000 2.202 177 K HA 0.158 4.479 4.320 0.002 0.000 0.201 177 K C 1.563 177.832 176.600 -0.551 0.000 1.051 177 K CA 0.366 56.390 56.287 -0.439 0.000 0.977 177 K CB 0.109 32.232 32.500 -0.628 0.000 0.792 177 K HN 0.371 nan 8.250 nan 0.000 0.469 178 Y N -1.460 118.812 120.300 -0.047 0.000 2.430 178 Y HA 0.322 4.874 4.550 0.003 0.000 0.254 178 Y C 1.763 177.611 175.900 -0.086 0.000 1.088 178 Y CA 0.106 58.197 58.100 -0.016 0.000 1.267 178 Y CB 0.615 39.135 38.460 0.101 0.000 1.204 178 Y HN 0.110 nan 8.280 nan 0.000 0.515 179 G N -0.023 108.689 108.800 -0.148 0.000 2.664 179 G HA2 -0.098 3.863 3.960 0.002 0.000 0.216 179 G HA3 -0.098 3.863 3.960 0.002 0.000 0.216 179 G C 1.419 175.906 174.900 -0.689 0.000 1.243 179 G CA 0.522 45.378 45.100 -0.407 0.000 0.859 179 G HN 0.179 nan 8.290 nan 0.000 0.574 180 L N 2.071 122.545 121.223 -1.248 0.000 2.043 180 L HA 0.002 4.343 4.340 0.002 0.000 0.212 180 L C -0.224 176.465 176.870 -0.301 0.000 1.075 180 L CA 2.065 56.449 54.840 -0.760 0.000 0.752 180 L CB -0.962 40.664 42.059 -0.722 0.000 0.891 180 L HN 0.148 nan 8.230 nan 0.000 0.432 181 P HA -0.045 nan 4.420 nan 0.000 0.226 181 P C 0.551 177.824 177.300 -0.045 0.000 1.153 181 P CA 1.123 64.150 63.100 -0.121 0.000 0.777 181 P CB -0.063 31.561 31.700 -0.126 0.000 0.794 182 N N -1.093 117.586 118.700 -0.035 0.000 2.236 182 N HA 0.113 4.854 4.740 0.002 0.000 0.196 182 N C 0.282 175.853 175.510 0.102 0.000 1.114 182 N CA 0.023 53.111 53.050 0.063 0.000 0.859 182 N CB 0.209 38.756 38.487 0.099 0.000 0.982 182 N HN 0.220 nan 8.380 nan 0.000 0.493 183 L N 1.491 122.753 121.223 0.065 0.000 2.453 183 L HA 0.097 4.438 4.340 0.002 0.000 0.272 183 L C 1.355 178.363 176.870 0.230 0.000 1.182 183 L CA 0.060 54.968 54.840 0.114 0.000 0.858 183 L CB 0.458 42.569 42.059 0.087 0.000 1.120 183 L HN 0.090 nan 8.230 nan 0.000 0.474 184 T N -1.738 112.909 114.554 0.155 0.000 2.893 184 T HA 0.139 4.490 4.350 0.002 0.000 0.279 184 T C 1.059 175.903 174.700 0.241 0.000 0.991 184 T CA -0.623 61.570 62.100 0.154 0.000 0.950 184 T CB 0.862 69.734 68.868 0.007 0.000 1.223 184 T HN 0.688 nan 8.240 nan 0.000 0.585 185 N N 0.030 118.834 118.700 0.174 0.000 2.550 185 N HA -0.091 4.650 4.740 0.002 0.000 0.186 185 N C 1.086 176.679 175.510 0.139 0.000 1.110 185 N CA 0.406 53.576 53.050 0.200 0.000 0.912 185 N CB -0.247 38.305 38.487 0.109 0.000 0.968 185 N HN 0.601 nan 8.380 nan 0.000 0.448 186 K N 0.147 120.584 120.400 0.063 0.000 2.365 186 K HA 0.120 4.441 4.320 0.002 0.000 0.199 186 K C 0.229 176.817 176.600 -0.021 0.000 1.045 186 K CA 0.158 56.450 56.287 0.008 0.000 0.962 186 K CB 0.372 32.850 32.500 -0.037 0.000 0.759 186 K HN 0.004 nan 8.250 nan 0.000 0.469 187 V N 1.482 121.362 119.914 -0.056 0.000 2.546 187 V HA 0.008 4.129 4.120 0.002 0.000 0.284 187 V C 1.233 177.191 176.094 -0.227 0.000 1.050 187 V CA 0.204 62.341 62.300 -0.272 0.000 0.981 187 V CB 1.465 32.893 31.823 -0.657 0.000 0.990 187 V HN 0.377 nan 8.190 nan 0.000 0.474 188 T N 1.565 116.012 114.554 -0.178 0.000 2.969 188 T HA 0.298 4.650 4.350 0.002 0.000 0.250 188 T C 0.547 175.254 174.700 0.012 0.000 1.021 188 T CA -0.160 61.937 62.100 -0.004 0.000 1.003 188 T CB 0.335 69.214 68.868 0.017 0.000 1.040 188 T HN 0.532 nan 8.240 nan 0.000 0.492 189 R N 0.248 120.677 120.500 -0.118 0.000 2.604 189 R HA 0.570 4.911 4.340 0.002 0.000 0.261 189 R C -2.474 173.774 176.300 -0.088 0.000 1.080 189 R CA -0.554 55.532 56.100 -0.023 0.000 0.917 189 R CB 2.153 32.455 30.300 0.004 0.000 1.252 189 R HN 0.079 nan 8.270 nan 0.000 0.456 190 V N 4.196 124.111 119.914 0.002 0.000 2.384 190 V HA 0.412 4.533 4.120 0.002 0.000 0.287 190 V C -0.504 175.523 176.094 -0.111 0.000 1.020 190 V CA -0.682 61.619 62.300 0.000 0.000 0.850 190 V CB 1.605 33.514 31.823 0.143 0.000 0.987 190 V HN 0.639 nan 8.190 nan 0.000 0.436 191 K N 4.216 124.554 120.400 -0.104 0.000 2.316 191 K HA 0.626 4.947 4.320 0.002 0.000 0.267 191 K C -0.965 175.536 176.600 -0.165 0.000 1.025 191 K CA -0.541 55.637 56.287 -0.182 0.000 0.896 191 K CB 2.081 34.534 32.500 -0.078 0.000 1.124 191 K HN 0.437 nan 8.250 nan 0.000 0.451 192 V N 5.011 124.756 119.914 -0.281 0.000 2.481 192 V HA 0.384 4.506 4.120 0.002 0.000 0.286 192 V C 0.059 176.045 176.094 -0.181 0.000 1.042 192 V CA -0.693 61.500 62.300 -0.178 0.000 0.928 192 V CB 1.198 32.938 31.823 -0.138 0.000 0.986 192 V HN 0.645 nan 8.190 nan 0.000 0.462 193 I N 4.645 125.106 120.570 -0.182 0.000 2.382 193 I HA 0.386 4.557 4.170 0.002 0.000 0.286 193 I C -0.626 175.356 176.117 -0.224 0.000 1.002 193 I CA -0.668 60.518 61.300 -0.190 0.000 1.135 193 I CB 1.967 39.863 38.000 -0.173 0.000 1.288 193 I HN 0.271 nan 8.210 nan 0.000 0.448 194 V N 7.097 126.866 119.914 -0.241 0.000 2.350 194 V HA 0.267 4.388 4.120 0.002 0.000 0.276 194 V C 0.189 176.075 176.094 -0.348 0.000 1.028 194 V CA -0.579 61.557 62.300 -0.274 0.000 0.860 194 V CB 1.781 33.434 31.823 -0.284 0.000 0.990 194 V HN 0.526 nan 8.190 nan 0.000 0.453 195 L N 6.142 127.227 121.223 -0.230 0.000 2.313 195 L HA 0.425 4.766 4.340 0.002 0.000 0.282 195 L C -0.330 176.495 176.870 -0.076 0.000 1.092 195 L CA -0.129 54.611 54.840 -0.165 0.000 0.831 195 L CB 0.380 42.386 42.059 -0.088 0.000 1.159 195 L HN 0.710 nan 8.230 nan 0.000 0.442 196 H N 5.451 124.484 119.070 -0.061 0.000 2.673 196 H HA 0.305 4.862 4.556 0.002 0.000 0.293 196 H C -0.393 174.909 175.328 -0.044 0.000 1.065 196 H CA -0.897 55.124 56.048 -0.045 0.000 1.236 196 H CB 0.751 30.485 29.762 -0.046 0.000 1.389 196 H HN 0.541 nan 8.280 nan 0.000 0.481 197 R N 2.719 123.272 120.500 0.088 0.000 2.623 197 R HA 0.078 4.419 4.340 0.002 0.000 0.271 197 R C -0.098 176.216 176.300 0.023 0.000 1.043 197 R CA -0.271 55.851 56.100 0.036 0.000 1.083 197 R CB 0.752 31.069 30.300 0.029 0.000 0.974 197 R HN 0.429 nan 8.270 nan 0.000 0.436 198 L N 1.717 122.946 121.223 0.009 0.000 2.456 198 L HA 0.075 4.416 4.340 0.002 0.000 0.272 198 L C 1.547 178.417 176.870 -0.000 0.000 1.189 198 L CA 0.671 55.512 54.840 0.002 0.000 0.846 198 L CB 0.476 42.534 42.059 -0.003 0.000 1.111 198 L HN 1.028 nan 8.230 nan 0.000 0.475 199 G N 1.551 110.348 108.800 -0.006 0.000 2.189 199 G HA2 -0.243 3.718 3.960 0.002 0.000 0.267 199 G HA3 -0.243 3.718 3.960 0.002 0.000 0.267 199 G C 0.138 175.032 174.900 -0.011 0.000 0.975 199 G CA 0.107 45.203 45.100 -0.008 0.000 0.644 199 G HN 0.680 nan 8.290 nan 0.000 0.537 200 E N -0.216 119.976 120.200 -0.013 0.000 2.221 200 E HA 0.468 4.819 4.350 0.002 0.000 0.268 200 E C 0.076 176.654 176.600 -0.037 0.000 0.933 200 E CA -0.997 55.394 56.400 -0.016 0.000 0.809 200 E CB 1.540 31.238 29.700 -0.003 0.000 1.190 200 E HN 0.201 nan 8.360 nan 0.000 0.406 201 K N 2.123 122.500 120.400 -0.038 0.000 2.448 201 K HA 0.078 4.400 4.320 0.002 0.000 0.278 201 K C -0.347 176.199 176.600 -0.091 0.000 1.009 201 K CA -0.088 56.163 56.287 -0.059 0.000 0.995 201 K CB 0.336 32.812 32.500 -0.039 0.000 0.917 201 K HN 0.429 nan 8.250 nan 0.000 0.481 202 I N 6.277 126.748 120.570 -0.165 0.000 2.533 202 I HA -0.104 4.067 4.170 0.002 0.000 0.284 202 I C 1.085 177.126 176.117 -0.127 0.000 1.109 202 I CA -0.277 60.860 61.300 -0.272 0.000 1.412 202 I CB 0.624 38.349 38.000 -0.459 0.000 1.396 202 I HN 0.673 nan 8.210 nan 0.000 0.543 203 I N 4.367 124.902 120.570 -0.058 0.000 2.947 203 I HA 0.180 4.351 4.170 0.002 0.000 0.263 203 I C 0.878 177.011 176.117 0.026 0.000 1.130 203 I CA 0.985 62.282 61.300 -0.005 0.000 1.448 203 I CB -0.387 37.624 38.000 0.018 0.000 1.222 203 I HN 0.509 nan 8.210 nan 0.000 0.453 204 E N 1.421 121.666 120.200 0.075 0.000 2.256 204 E HA 0.525 4.876 4.350 0.002 0.000 0.267 204 E C -0.739 175.979 176.600 0.197 0.000 0.892 204 E CA -0.519 55.949 56.400 0.112 0.000 0.775 204 E CB 3.066 32.833 29.700 0.111 0.000 1.207 204 E HN 0.063 nan 8.360 nan 0.000 0.420 205 K N 0.581 121.070 120.400 0.148 0.000 2.477 205 K HA 0.405 4.727 4.320 0.002 0.000 0.255 205 K C -0.769 175.898 176.600 0.112 0.000 0.952 205 K CA -0.766 55.617 56.287 0.160 0.000 0.826 205 K CB 1.939 34.512 32.500 0.122 0.000 1.331 205 K HN 0.499 nan 8.250 nan 0.000 0.437 206 c N 0.977 119.635 118.600 0.096 0.000 2.641 206 c HA 0.185 4.757 4.570 0.002 0.000 0.412 206 c C 1.689 175.842 174.090 0.105 0.000 1.312 206 c CA 1.637 58.032 56.329 0.109 0.000 1.838 206 c CB -0.868 41.695 42.510 0.089 0.000 2.682 206 c HN 1.113 nan 8.230 nan 0.000 0.627 207 G N 1.267 110.138 108.800 0.118 0.000 2.162 207 G HA2 0.164 4.125 3.960 0.002 0.000 0.260 207 G HA3 0.164 4.125 3.960 0.002 0.000 0.260 207 G C -0.108 174.820 174.900 0.046 0.000 0.976 207 G CA 0.314 45.457 45.100 0.073 0.000 0.655 207 G HN 1.762 nan 8.290 nan 0.000 0.533 208 A N -1.729 121.124 122.820 0.055 0.000 2.594 208 A HA 1.047 5.368 4.320 0.002 0.000 0.291 208 A C 1.380 178.998 177.584 0.056 0.000 1.105 208 A CA 1.173 53.237 52.037 0.045 0.000 0.694 208 A CB 0.773 19.800 19.000 0.046 0.000 1.291 208 A HN 2.198 nan 8.150 nan 0.000 0.410 209 G N 0.687 109.516 108.800 0.048 0.000 2.596 209 G HA2 -0.178 3.783 3.960 0.002 0.000 0.295 209 G HA3 -0.178 3.783 3.960 0.002 0.000 0.295 209 G C 1.469 176.420 174.900 0.085 0.000 1.240 209 G CA 1.663 46.800 45.100 0.061 0.000 0.985 209 G HN 2.366 nan 8.290 nan 0.000 0.555 210 S N -0.156 115.616 115.700 0.121 0.000 2.447 210 S HA 0.112 4.583 4.470 0.002 0.000 0.233 210 S C 2.492 177.225 174.600 0.222 0.000 1.006 210 S CA 1.831 60.153 58.200 0.204 0.000 0.957 210 S CB -0.160 63.179 63.200 0.231 0.000 0.773 210 S HN 0.710 nan 8.310 nan 0.000 0.507 211 L N -0.014 121.303 121.223 0.157 0.000 2.156 211 L HA 0.090 4.431 4.340 0.002 0.000 0.208 211 L C 2.490 179.384 176.870 0.041 0.000 1.095 211 L CA 0.554 55.479 54.840 0.142 0.000 0.770 211 L CB -0.461 41.691 42.059 0.155 0.000 0.914 211 L HN 0.312 nan 8.230 nan 0.000 0.439 212 L N -0.265 120.968 121.223 0.017 0.000 2.109 212 L HA -0.153 4.189 4.340 0.002 0.000 0.207 212 L C 2.001 178.812 176.870 -0.099 0.000 1.086 212 L CA 1.749 56.552 54.840 -0.061 0.000 0.760 212 L CB -0.595 41.451 42.059 -0.022 0.000 0.910 212 L HN 0.174 nan 8.230 nan 0.000 0.437 213 D N -0.583 119.805 120.400 -0.020 0.000 2.117 213 D HA -0.199 4.442 4.640 0.002 0.000 0.197 213 D C 2.165 178.382 176.300 -0.138 0.000 0.987 213 D CA 1.483 55.475 54.000 -0.013 0.000 0.829 213 D CB -0.228 40.652 40.800 0.134 0.000 0.961 213 D HN 0.306 nan 8.370 nan 0.000 0.460 214 L N 1.401 122.485 121.223 -0.232 0.000 2.046 214 L HA -0.158 4.183 4.340 0.002 0.000 0.208 214 L C 2.142 178.774 176.870 -0.396 0.000 1.077 214 L CA 1.851 56.410 54.840 -0.468 0.000 0.747 214 L CB -0.594 41.224 42.059 -0.401 0.000 0.896 214 L HN -0.005 nan 8.230 nan 0.000 0.432 215 E N -0.379 119.470 120.200 -0.584 0.000 2.058 215 E HA -0.330 4.022 4.350 0.002 0.000 0.194 215 E C 2.296 178.554 176.600 -0.569 0.000 0.997 215 E CA 1.711 57.431 56.400 -1.134 0.000 0.801 215 E CB -0.208 28.785 29.700 -1.178 0.000 0.746 215 E HN 0.549 nan 8.360 nan 0.000 0.450 216 K N 0.274 120.462 120.400 -0.352 0.000 2.032 216 K HA -0.169 4.152 4.320 0.002 0.000 0.209 216 K C 2.275 178.749 176.600 -0.209 0.000 1.048 216 K CA 1.449 57.598 56.287 -0.229 0.000 0.927 216 K CB -0.121 32.285 32.500 -0.155 0.000 0.712 216 K HN 0.194 nan 8.250 nan 0.000 0.441 217 L N 0.405 121.505 121.223 -0.205 0.000 2.056 217 L HA -0.164 4.178 4.340 0.002 0.000 0.207 217 L C 2.387 179.157 176.870 -0.166 0.000 1.078 217 L CA 0.708 55.445 54.840 -0.172 0.000 0.749 217 L CB -0.345 41.616 42.059 -0.164 0.000 0.901 217 L HN 0.026 nan 8.230 nan 0.000 0.433 218 V N -0.031 119.807 119.914 -0.126 0.000 2.343 218 V HA -0.276 3.845 4.120 0.002 0.000 0.247 218 V C 2.472 178.535 176.094 -0.053 0.000 1.051 218 V CA 1.732 64.054 62.300 0.036 0.000 1.036 218 V CB -0.509 31.455 31.823 0.235 0.000 0.654 218 V HN 0.415 nan 8.190 nan 0.000 0.451 219 K N 0.274 120.600 120.400 -0.123 0.000 2.148 219 K HA -0.071 4.250 4.320 0.002 0.000 0.204 219 K C 2.220 178.642 176.600 -0.298 0.000 1.050 219 K CA 1.334 57.537 56.287 -0.140 0.000 0.942 219 K CB -0.364 32.059 32.500 -0.127 0.000 0.724 219 K HN 0.470 nan 8.250 nan 0.000 0.446 220 A N 1.636 124.267 122.820 -0.315 0.000 2.067 220 A HA -0.136 4.185 4.320 0.002 0.000 0.219 220 A C 1.587 178.801 177.584 -0.617 0.000 1.158 220 A CA 1.265 53.055 52.037 -0.412 0.000 0.661 220 A CB -0.136 18.707 19.000 -0.262 0.000 0.801 220 A HN 0.176 nan 8.150 nan 0.000 0.452 221 K N -1.009 119.042 120.400 -0.582 0.000 2.417 221 K HA 0.066 4.387 4.320 0.002 0.000 0.196 221 K C -0.422 175.724 176.600 -0.756 0.000 1.023 221 K CA 0.134 55.991 56.287 -0.716 0.000 1.122 221 K CB 0.021 31.977 32.500 -0.907 0.000 0.850 221 K HN 0.604 nan 8.250 nan 0.000 0.521 222 H N -1.091 117.767 119.070 -0.352 0.000 2.899 222 H HA -0.170 4.388 4.556 0.002 0.000 0.282 222 H C -0.652 174.662 175.328 -0.025 0.000 1.198 222 H CA 0.685 56.632 56.048 -0.169 0.000 1.140 222 H CB -2.314 27.373 29.762 -0.124 0.000 1.317 222 H HN 0.054 nan 8.280 nan 0.000 0.375 223 F N 0.413 120.403 119.950 0.067 0.000 2.397 223 F HA 0.612 5.140 4.527 0.002 0.000 0.331 223 F C 1.213 177.071 175.800 0.096 0.000 1.090 223 F CA -0.673 57.375 58.000 0.079 0.000 1.065 223 F CB 0.769 39.812 39.000 0.072 0.000 1.184 223 F HN 0.179 nan 8.300 nan 0.000 0.499 224 A N 2.580 125.583 122.820 0.304 0.000 2.386 224 A HA 0.483 4.804 4.320 0.002 0.000 0.246 224 A C -1.216 176.541 177.584 0.287 0.000 1.089 224 A CA -0.000 52.174 52.037 0.229 0.000 0.790 224 A CB 0.042 19.130 19.000 0.146 0.000 1.042 224 A HN 0.660 nan 8.150 nan 0.000 0.497 225 F N 0.620 120.616 119.950 0.077 0.000 2.581 225 F HA 0.553 5.081 4.527 0.002 0.000 0.311 225 F C -1.182 174.645 175.800 0.044 0.000 1.113 225 F CA -0.610 57.427 58.000 0.062 0.000 0.935 225 F CB 1.989 41.020 39.000 0.052 0.000 1.232 225 F HN 0.797 nan 8.300 nan 0.000 0.445 226 D N 3.362 123.352 120.400 -0.683 0.000 2.570 226 D HA 0.575 5.216 4.640 0.002 0.000 0.244 226 D C -1.710 174.120 176.300 -0.785 0.000 1.178 226 D CA -0.606 53.076 54.000 -0.531 0.000 0.881 226 D CB 1.899 42.588 40.800 -0.185 0.000 1.453 226 D HN 0.697 nan 8.370 nan 0.000 0.447 227 c N 1.303 119.679 118.600 -0.372 0.000 2.811 227 c HA 0.799 5.370 4.570 0.002 0.000 0.352 227 c C -1.652 172.367 174.090 -0.118 0.000 1.098 227 c CA -0.296 55.880 56.329 -0.255 0.000 1.295 227 c CB 0.657 43.121 42.510 -0.076 0.000 1.758 227 c HN 0.664 nan 8.230 nan 0.000 0.488 228 V N 5.166 125.005 119.914 -0.125 0.000 2.925 228 V HA 0.658 4.779 4.120 0.002 0.000 0.311 228 V C -0.891 175.111 176.094 -0.153 0.000 1.104 228 V CA -0.218 62.019 62.300 -0.106 0.000 0.954 228 V CB 2.371 34.139 31.823 -0.093 0.000 1.022 228 V HN 0.962 nan 8.190 nan 0.000 0.427 229 E N 4.059 124.163 120.200 -0.161 0.000 2.156 229 E HA 0.447 4.798 4.350 0.002 0.000 0.279 229 E C -0.397 176.065 176.600 -0.231 0.000 0.965 229 E CA -0.553 55.674 56.400 -0.289 0.000 0.789 229 E CB 0.716 30.247 29.700 -0.282 0.000 1.098 229 E HN 0.699 nan 8.360 nan 0.000 0.397 230 N N 2.647 121.184 118.700 -0.273 0.000 2.686 230 N HA -0.125 4.617 4.740 0.002 0.000 0.261 230 N C -2.499 172.896 175.510 -0.191 0.000 1.001 230 N CA 0.345 53.268 53.050 -0.211 0.000 0.764 230 N CB -1.155 37.244 38.487 -0.147 0.000 0.898 230 N HN 0.414 nan 8.380 nan 0.000 0.544 231 P HA -0.036 nan 4.420 nan 0.000 0.268 231 P C 0.861 178.054 177.300 -0.178 0.000 1.208 231 P CA 0.059 63.069 63.100 -0.150 0.000 0.777 231 P CB 0.767 32.392 31.700 -0.126 0.000 0.875 232 R N 1.994 122.412 120.500 -0.137 0.000 2.105 232 R HA -0.159 4.182 4.340 0.002 0.000 0.239 232 R C 2.316 178.560 176.300 -0.094 0.000 1.135 232 R CA 1.967 57.938 56.100 -0.216 0.000 0.967 232 R CB -0.961 29.278 30.300 -0.102 0.000 0.861 232 R HN 0.570 nan 8.270 nan 0.000 0.442 233 A N 0.525 123.371 122.820 0.043 0.000 1.917 233 A HA -0.156 4.165 4.320 0.002 0.000 0.219 233 A C 2.316 179.879 177.584 -0.035 0.000 1.182 233 A CA 1.692 53.815 52.037 0.142 0.000 0.633 233 A CB -0.488 18.672 19.000 0.265 0.000 0.819 233 A HN 0.145 nan 8.150 nan 0.000 0.448 234 V N -0.561 119.159 119.914 -0.323 0.000 2.407 234 V HA -0.157 3.964 4.120 0.002 0.000 0.245 234 V C 2.426 178.398 176.094 -0.203 0.000 1.041 234 V CA 1.595 63.652 62.300 -0.404 0.000 1.040 234 V CB -0.739 30.758 31.823 -0.544 0.000 0.671 234 V HN 0.586 nan 8.190 nan 0.000 0.455 235 L N -0.131 120.950 121.223 -0.238 0.000 2.043 235 L HA -0.190 4.152 4.340 0.002 0.000 0.212 235 L C 2.162 178.919 176.870 -0.188 0.000 1.075 235 L CA 2.253 56.941 54.840 -0.253 0.000 0.752 235 L CB -0.757 41.067 42.059 -0.391 0.000 0.891 235 L HN 0.249 nan 8.230 nan 0.000 0.432 236 F N -1.386 118.541 119.950 -0.039 0.000 2.234 236 F HA -0.149 4.379 4.527 0.001 0.000 0.299 236 F C 2.143 177.938 175.800 -0.008 0.000 1.087 236 F CA 0.694 58.685 58.000 -0.015 0.000 1.340 236 F CB -0.718 38.281 39.000 -0.001 0.000 1.031 236 F HN 0.077 nan 8.300 nan 0.000 0.500 237 L N -0.290 121.028 121.223 0.157 0.000 2.056 237 L HA -0.165 4.176 4.340 0.002 0.000 0.207 237 L C 2.320 179.223 176.870 0.056 0.000 1.078 237 L CA 1.503 56.402 54.840 0.099 0.000 0.749 237 L CB -1.354 40.752 42.059 0.079 0.000 0.901 237 L HN 0.122 nan 8.230 nan 0.000 0.433 238 L N -1.751 119.481 121.223 0.015 0.000 2.042 238 L HA -0.307 4.035 4.340 0.002 0.000 0.210 238 L C 2.646 179.530 176.870 0.023 0.000 1.076 238 L CA 1.337 56.178 54.840 0.002 0.000 0.749 238 L CB -1.021 41.020 42.059 -0.030 0.000 0.893 238 L HN 0.310 nan 8.230 nan 0.000 0.432 239 c N -1.100 117.526 118.600 0.042 0.000 2.435 239 c HA -0.140 4.431 4.570 0.002 0.000 0.279 239 c C 3.335 177.468 174.090 0.072 0.000 1.321 239 c CA 1.179 57.546 56.329 0.063 0.000 1.752 239 c CB -0.652 41.924 42.510 0.110 0.000 1.959 239 c HN 0.577 nan 8.230 nan 0.000 0.500 240 S N 0.485 116.235 115.700 0.083 0.000 2.400 240 S HA -0.172 4.299 4.470 0.002 0.000 0.232 240 S C 1.345 175.970 174.600 0.042 0.000 1.025 240 S CA 1.700 59.937 58.200 0.062 0.000 0.993 240 S CB -0.364 62.873 63.200 0.061 0.000 0.808 240 S HN 0.570 nan 8.310 nan 0.000 0.478 241 D N 0.818 121.240 120.400 0.037 0.000 2.349 241 D HA 0.136 4.777 4.640 0.002 0.000 0.215 241 D C 0.464 176.777 176.300 0.022 0.000 1.016 241 D CA 0.315 54.331 54.000 0.027 0.000 0.870 241 D CB -0.125 40.689 40.800 0.024 0.000 0.917 241 D HN 0.547 nan 8.370 nan 0.000 0.524 242 N N 0.104 118.818 118.700 0.025 0.000 2.732 242 N HA 0.059 4.800 4.740 0.002 0.000 0.230 242 N C -2.352 173.172 175.510 0.024 0.000 1.487 242 N CA -0.886 52.176 53.050 0.020 0.000 0.765 242 N CB 1.317 39.812 38.487 0.014 0.000 1.384 242 N HN -0.227 nan 8.380 nan 0.000 0.530 243 P HA 0.013 nan 4.420 nan 0.000 0.233 243 P C 0.073 177.390 177.300 0.029 0.000 1.167 243 P CA 0.903 64.024 63.100 0.035 0.000 0.770 243 P CB 0.119 31.839 31.700 0.033 0.000 0.837 244 N N -0.312 118.400 118.700 0.020 0.000 2.336 244 N HA 0.163 4.904 4.740 0.002 0.000 0.189 244 N C 0.568 176.085 175.510 0.013 0.000 1.113 244 N CA -0.336 52.724 53.050 0.016 0.000 0.858 244 N CB -0.020 38.474 38.487 0.012 0.000 0.970 244 N HN 0.069 nan 8.380 nan 0.000 0.471 245 A N 1.283 124.111 122.820 0.012 0.000 2.531 245 A HA -0.012 4.309 4.320 0.002 0.000 0.236 245 A C 1.523 179.109 177.584 0.004 0.000 1.062 245 A CA -0.143 51.897 52.037 0.006 0.000 0.760 245 A CB 0.281 19.283 19.000 0.004 0.000 0.995 245 A HN 0.351 nan 8.150 nan 0.000 0.501 246 R N 0.762 121.262 120.500 -0.000 0.000 2.105 246 R HA -0.188 4.153 4.340 0.002 0.000 0.239 246 R C 1.033 177.330 176.300 -0.006 0.000 1.135 246 R CA 2.198 58.297 56.100 -0.002 0.000 0.967 246 R CB -0.208 30.089 30.300 -0.005 0.000 0.861 246 R HN 0.862 nan 8.270 nan 0.000 0.442 247 E N -0.397 119.795 120.200 -0.013 0.000 2.333 247 E HA -0.130 4.222 4.350 0.002 0.000 0.198 247 E C 1.286 177.866 176.600 -0.033 0.000 1.007 247 E CA 1.106 57.490 56.400 -0.027 0.000 0.845 247 E CB 0.003 29.682 29.700 -0.034 0.000 0.766 247 E HN 0.379 nan 8.360 nan 0.000 0.507 248 c N 0.459 119.054 118.600 -0.009 0.000 2.855 248 c HA 0.249 4.821 4.570 0.002 0.000 0.279 248 c C 1.006 175.120 174.090 0.040 0.000 1.270 248 c CA -0.905 55.432 56.329 0.015 0.000 1.702 248 c CB -1.331 41.202 42.510 0.037 0.000 1.949 248 c HN 0.229 nan 8.230 nan 0.000 0.618 249 R N 1.598 122.112 120.500 0.023 0.000 2.522 249 R HA 0.321 4.663 4.340 0.002 0.000 0.284 249 R C -0.554 175.774 176.300 0.046 0.000 1.032 249 R CA 0.288 56.406 56.100 0.030 0.000 1.049 249 R CB 0.252 30.562 30.300 0.017 0.000 0.956 249 R HN 0.443 nan 8.270 nan 0.000 0.422 250 L N 3.572 124.827 121.223 0.055 0.000 2.379 250 L HA 0.427 4.768 4.340 0.002 0.000 0.269 250 L C 0.793 177.689 176.870 0.043 0.000 1.084 250 L CA -0.721 54.158 54.840 0.065 0.000 0.802 250 L CB 1.486 43.586 42.059 0.067 0.000 1.175 250 L HN 0.818 nan 8.230 nan 0.000 0.448 251 A N 0.000 122.846 122.820 0.044 0.000 2.254 251 A HA 0.000 4.321 4.320 0.002 0.000 0.244 251 A CA 0.000 52.055 52.037 0.031 0.000 0.836 251 A CB 0.000 19.019 19.000 0.031 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486