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 2dre_1_C DATA FIRST_RESID 3 DATA SEQUENCE DEEPVKDTNG NPLKIETRYF IQPASDNNGG GLVPANVDLS HLcPLGIVRT DATA SEQUENCE SLPYQPGLPV TISTPSSSEG NDVLTNTNIA ITFDAPIWLc PSSKTWTVDS DATA SEQUENCE SSEEKYIITG GDPKSGESFF RIEKYGNGKN TYKLVRYDNG EGKSVGSTKS DATA SEQUENCE LWGPALVLND DDDSDENAFP IKFREVD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.287 176.300 -0.022 0.000 2.045 3 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 3 D CB 0.000 40.802 40.800 0.004 0.000 0.688 4 E N 0.179 120.370 120.200 -0.014 0.000 2.364 4 E HA 0.073 4.422 4.350 -0.000 0.000 0.196 4 E C 0.040 176.632 176.600 -0.014 0.000 0.990 4 E CA 0.187 56.576 56.400 -0.019 0.000 0.886 4 E CB 0.401 30.092 29.700 -0.015 0.000 0.866 4 E HN 0.274 nan 8.360 nan 0.000 0.493 5 E N 1.746 121.946 120.200 0.001 0.000 2.414 5 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 5 E C -2.337 174.270 176.600 0.011 0.000 1.000 5 E CA -2.001 54.407 56.400 0.013 0.000 0.914 5 E CB 0.635 30.354 29.700 0.031 0.000 0.948 5 E HN -0.147 nan 8.360 nan 0.000 0.444 6 P HA 0.006 nan 4.420 nan 0.000 0.275 6 P C -1.142 176.159 177.300 0.002 0.000 1.228 6 P CA -0.307 62.778 63.100 -0.024 0.000 0.786 6 P CB 0.812 32.497 31.700 -0.025 0.000 0.927 7 V N 3.528 123.370 119.914 -0.120 0.000 2.546 7 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 7 V C 0.527 176.501 176.094 -0.200 0.000 1.050 7 V CA -0.067 62.081 62.300 -0.252 0.000 0.981 7 V CB 0.469 31.887 31.823 -0.675 0.000 0.990 7 V HN 0.443 nan 8.190 nan 0.000 0.474 8 K N 2.504 122.909 120.400 0.009 0.000 2.259 8 K HA 0.473 4.793 4.320 -0.000 0.000 0.249 8 K C -0.639 176.006 176.600 0.074 0.000 0.942 8 K CA -0.822 55.492 56.287 0.045 0.000 0.816 8 K CB 1.798 34.384 32.500 0.144 0.000 1.155 8 K HN 0.887 nan 8.250 nan 0.000 0.428 9 D N -0.472 119.960 120.400 0.052 0.000 2.425 9 D HA -0.035 4.604 4.640 -0.000 0.000 0.274 9 D C 1.133 177.545 176.300 0.187 0.000 1.242 9 D CA -0.291 53.796 54.000 0.144 0.000 1.060 9 D CB -0.098 40.818 40.800 0.194 0.000 1.112 9 D HN 0.555 nan 8.370 nan 0.000 0.561 10 T N -3.127 111.545 114.554 0.197 0.000 2.962 10 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 10 T C 0.929 175.703 174.700 0.124 0.000 1.088 10 T CA 1.105 63.301 62.100 0.159 0.000 1.127 10 T CB -0.846 68.114 68.868 0.153 0.000 0.883 10 T HN 0.454 nan 8.240 nan 0.000 0.493 11 N N 0.918 119.691 118.700 0.121 0.000 2.314 11 N HA 0.385 5.125 4.740 -0.000 0.000 0.200 11 N C 1.189 176.747 175.510 0.081 0.000 1.135 11 N CA 0.157 53.263 53.050 0.092 0.000 0.835 11 N CB 0.086 38.625 38.487 0.086 0.000 0.989 11 N HN 0.556 nan 8.380 nan 0.000 0.478 12 G N 0.673 109.528 108.800 0.092 0.000 2.155 12 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 12 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 12 G C -0.407 174.532 174.900 0.065 0.000 0.983 12 G CA -0.032 45.116 45.100 0.079 0.000 0.676 12 G HN 0.463 nan 8.290 nan 0.000 0.528 13 N N 1.671 120.412 118.700 0.068 0.000 2.487 13 N HA 0.500 5.240 4.740 -0.000 0.000 0.292 13 N C -2.568 172.960 175.510 0.030 0.000 1.108 13 N CA -1.676 51.404 53.050 0.051 0.000 0.956 13 N CB 1.782 40.306 38.487 0.063 0.000 1.176 13 N HN 0.081 nan 8.380 nan 0.000 0.484 14 P HA 0.031 nan 4.420 nan 0.000 0.271 14 P C -0.407 176.854 177.300 -0.066 0.000 1.220 14 P CA 0.164 63.239 63.100 -0.041 0.000 0.768 14 P CB 0.789 32.470 31.700 -0.032 0.000 0.848 15 L N 3.423 124.527 121.223 -0.199 0.000 2.461 15 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 15 L C 1.195 177.990 176.870 -0.125 0.000 1.197 15 L CA 0.227 54.896 54.840 -0.285 0.000 0.836 15 L CB -0.068 41.562 42.059 -0.716 0.000 1.105 15 L HN 0.305 nan 8.230 nan 0.000 0.477 16 K N 2.525 122.947 120.400 0.036 0.000 2.395 16 K HA 0.557 4.877 4.320 -0.000 0.000 0.247 16 K C -0.451 176.168 176.600 0.031 0.000 0.973 16 K CA -0.803 55.493 56.287 0.016 0.000 0.828 16 K CB 2.761 35.280 32.500 0.032 0.000 1.272 16 K HN 0.538 nan 8.250 nan 0.000 0.439 17 I N -1.479 119.075 120.570 -0.028 0.000 3.079 17 I HA 0.142 4.311 4.170 -0.000 0.000 0.295 17 I C 0.012 176.112 176.117 -0.027 0.000 1.094 17 I CA -0.227 61.050 61.300 -0.039 0.000 1.295 17 I CB 0.207 38.169 38.000 -0.063 0.000 1.443 17 I HN 0.692 nan 8.210 nan 0.000 0.607 18 E N -0.112 120.065 120.200 -0.039 0.000 2.539 18 E HA -0.190 4.160 4.350 -0.000 0.000 0.253 18 E C -0.767 175.792 176.600 -0.068 0.000 1.145 18 E CA 0.802 57.172 56.400 -0.050 0.000 0.738 18 E CB -1.620 28.050 29.700 -0.048 0.000 1.308 18 E HN 0.798 nan 8.360 nan 0.000 0.409 19 T N 0.392 114.908 114.554 -0.063 0.000 2.841 19 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 19 T C -0.084 174.427 174.700 -0.316 0.000 0.991 19 T CA -0.858 61.127 62.100 -0.192 0.000 0.966 19 T CB 1.264 70.019 68.868 -0.187 0.000 0.962 19 T HN 0.073 nan 8.240 nan 0.000 0.438 20 R N 2.438 122.706 120.500 -0.386 0.000 2.442 20 R HA 0.416 4.755 4.340 -0.000 0.000 0.291 20 R C -1.006 174.918 176.300 -0.626 0.000 1.069 20 R CA -0.023 55.858 56.100 -0.365 0.000 1.022 20 R CB 0.360 30.482 30.300 -0.297 0.000 0.976 20 R HN 0.590 nan 8.270 nan 0.000 0.443 21 Y N 1.386 121.581 120.300 -0.174 0.000 2.553 21 Y HA 0.348 4.898 4.550 -0.000 0.000 0.347 21 Y C -0.338 175.502 175.900 -0.101 0.000 1.019 21 Y CA -0.944 57.077 58.100 -0.132 0.000 1.032 21 Y CB 1.534 40.040 38.460 0.076 0.000 1.284 21 Y HN 0.372 nan 8.280 nan 0.000 0.466 22 F N 2.649 122.759 119.950 0.266 0.000 2.394 22 F HA 0.482 5.008 4.527 -0.001 0.000 0.340 22 F C 0.019 175.899 175.800 0.133 0.000 1.105 22 F CA -0.607 57.503 58.000 0.184 0.000 1.124 22 F CB 0.851 39.933 39.000 0.138 0.000 1.145 22 F HN 0.171 nan 8.300 nan 0.000 0.505 23 I N 3.753 124.492 120.570 0.281 0.000 2.307 23 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 23 I C -0.617 175.555 176.117 0.093 0.000 1.054 23 I CA -0.247 61.067 61.300 0.023 0.000 1.218 23 I CB 0.667 38.675 38.000 0.013 0.000 1.398 23 I HN 0.568 nan 8.210 nan 0.000 0.475 24 Q N 7.581 127.395 119.800 0.024 0.000 2.282 24 Q HA 0.420 4.760 4.340 -0.000 0.000 0.260 24 Q C -2.442 173.560 176.000 0.003 0.000 0.964 24 Q CA -2.009 53.823 55.803 0.048 0.000 0.880 24 Q CB 1.729 30.493 28.738 0.044 0.000 1.286 24 Q HN 0.299 nan 8.270 nan 0.000 0.445 25 P HA -0.042 nan 4.420 nan 0.000 0.268 25 P C -0.605 176.579 177.300 -0.194 0.000 1.204 25 P CA 0.360 63.382 63.100 -0.129 0.000 0.768 25 P CB 0.796 32.488 31.700 -0.015 0.000 0.842 26 A N 2.447 125.082 122.820 -0.309 0.000 2.303 26 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 26 A C 1.902 179.359 177.584 -0.212 0.000 1.205 26 A CA 0.888 52.797 52.037 -0.213 0.000 0.875 26 A CB -0.768 18.113 19.000 -0.199 0.000 0.910 26 A HN 0.522 nan 8.150 nan 0.000 0.501 27 S N 0.107 115.626 115.700 -0.302 0.000 2.362 27 S HA -0.002 4.468 4.470 -0.000 0.000 0.221 27 S C 0.504 175.032 174.600 -0.119 0.000 1.032 27 S CA 0.886 58.960 58.200 -0.210 0.000 0.973 27 S CB -0.136 62.906 63.200 -0.265 0.000 0.849 27 S HN 0.441 nan 8.310 nan 0.000 0.465 28 D N 0.151 120.484 120.400 -0.113 0.000 2.687 28 D HA 0.423 5.062 4.640 -0.000 0.000 0.264 28 D C -0.454 175.809 176.300 -0.063 0.000 1.091 28 D CA -0.706 53.254 54.000 -0.066 0.000 1.123 28 D CB 0.718 41.492 40.800 -0.044 0.000 1.407 28 D HN 0.093 nan 8.370 nan 0.000 0.591 29 N N -0.186 118.482 118.700 -0.054 0.000 2.170 29 N HA 0.008 4.748 4.740 -0.000 0.000 0.222 29 N C -0.362 175.100 175.510 -0.080 0.000 1.218 29 N CA -0.021 52.987 53.050 -0.070 0.000 0.889 29 N CB 0.467 38.920 38.487 -0.057 0.000 1.083 29 N HN 0.385 nan 8.380 nan 0.000 0.520 30 N N 0.875 119.543 118.700 -0.055 0.000 3.303 30 N HA 0.278 5.018 4.740 -0.000 0.000 0.304 30 N C 0.022 175.508 175.510 -0.041 0.000 1.302 30 N CA -0.154 52.870 53.050 -0.044 0.000 1.213 30 N CB 0.010 38.485 38.487 -0.019 0.000 1.481 30 N HN 0.175 nan 8.380 nan 0.000 0.546 31 G N -0.797 107.957 108.800 -0.076 0.000 2.362 31 G HA2 0.247 4.207 3.960 -0.000 0.000 0.288 31 G HA3 0.247 4.207 3.960 -0.000 0.000 0.288 31 G C -0.621 174.220 174.900 -0.099 0.000 1.305 31 G CA -0.451 44.611 45.100 -0.064 0.000 0.910 31 G HN 0.397 nan 8.290 nan 0.000 0.518 32 G N -1.265 107.494 108.800 -0.067 0.000 3.122 32 G HA2 0.840 4.799 3.960 -0.000 0.000 0.180 32 G HA3 0.840 4.799 3.960 -0.000 0.000 0.180 32 G C 0.711 175.596 174.900 -0.024 0.000 1.279 32 G CA 0.543 45.595 45.100 -0.080 0.000 0.987 32 G HN 1.631 nan 8.290 nan 0.000 0.589 33 G N -1.398 107.385 108.800 -0.027 0.000 2.508 33 G HA2 0.478 4.437 3.960 -0.000 0.000 0.278 33 G HA3 0.478 4.437 3.960 -0.000 0.000 0.278 33 G C -0.316 174.639 174.900 0.091 0.000 1.389 33 G CA -0.771 44.353 45.100 0.040 0.000 1.050 33 G HN 0.488 nan 8.290 nan 0.000 0.522 34 L N 0.080 121.403 121.223 0.167 0.000 2.312 34 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 34 L C 0.216 177.226 176.870 0.234 0.000 1.070 34 L CA -0.670 54.283 54.840 0.188 0.000 0.805 34 L CB 1.281 43.494 42.059 0.257 0.000 1.174 34 L HN 0.422 nan 8.230 nan 0.000 0.434 35 V N 1.048 121.033 119.914 0.118 0.000 3.188 35 V HA 0.652 4.772 4.120 -0.000 0.000 0.305 35 V C -2.864 173.151 176.094 -0.133 0.000 1.232 35 V CA -2.430 59.859 62.300 -0.018 0.000 1.043 35 V CB 2.017 33.786 31.823 -0.090 0.000 1.068 35 V HN 0.474 nan 8.190 nan 0.000 0.439 36 P HA 0.723 nan 4.420 nan 0.000 0.280 36 P C -0.766 176.375 177.300 -0.265 0.000 1.244 36 P CA 0.123 63.045 63.100 -0.297 0.000 0.784 36 P CB 1.264 32.707 31.700 -0.429 0.000 0.913 37 A N 2.597 125.302 122.820 -0.192 0.000 2.589 37 A HA 0.490 4.810 4.320 -0.000 0.000 0.296 37 A C -0.862 176.680 177.584 -0.070 0.000 1.062 37 A CA -0.801 51.127 52.037 -0.182 0.000 0.686 37 A CB 1.023 19.921 19.000 -0.170 0.000 1.282 37 A HN 0.617 nan 8.150 nan 0.000 0.404 38 N N 1.389 120.097 118.700 0.013 0.000 2.518 38 N HA 0.150 4.890 4.740 -0.000 0.000 0.266 38 N C 1.168 176.687 175.510 0.015 0.000 1.196 38 N CA 0.307 53.366 53.050 0.016 0.000 0.947 38 N CB 1.369 39.888 38.487 0.054 0.000 1.098 38 N HN 1.075 nan 8.380 nan 0.000 0.450 39 V N -1.425 118.396 119.914 -0.155 0.000 2.591 39 V HA -0.028 4.091 4.120 -0.000 0.000 0.249 39 V C 0.300 176.272 176.094 -0.203 0.000 1.053 39 V CA 1.442 63.550 62.300 -0.320 0.000 1.068 39 V CB -1.085 30.190 31.823 -0.914 0.000 0.689 39 V HN 0.870 nan 8.190 nan 0.000 0.462 40 D N -1.846 118.480 120.400 -0.124 0.000 2.664 40 D HA 0.345 4.985 4.640 -0.000 0.000 0.292 40 D C 0.324 176.596 176.300 -0.047 0.000 1.214 40 D CA -0.731 53.220 54.000 -0.082 0.000 0.932 40 D CB 0.876 41.648 40.800 -0.047 0.000 1.420 40 D HN -0.044 nan 8.370 nan 0.000 0.471 41 L N 0.282 121.472 121.223 -0.056 0.000 2.552 41 L HA 0.022 4.362 4.340 -0.000 0.000 0.227 41 L C 1.965 178.830 176.870 -0.008 0.000 1.146 41 L CA 0.944 55.762 54.840 -0.037 0.000 0.858 41 L CB -0.453 41.571 42.059 -0.058 0.000 0.969 41 L HN 0.542 nan 8.230 nan 0.000 0.451 42 S N -2.084 113.608 115.700 -0.013 0.000 2.436 42 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 42 S C 0.679 175.301 174.600 0.035 0.000 1.014 42 S CA 0.280 58.460 58.200 -0.032 0.000 0.950 42 S CB -0.105 63.037 63.200 -0.096 0.000 0.784 42 S HN 0.488 nan 8.310 nan 0.000 0.504 43 H N -0.923 118.136 119.070 -0.017 0.000 2.954 43 H HA 0.437 4.993 4.556 -0.000 0.000 0.361 43 H C -0.090 175.225 175.328 -0.022 0.000 1.122 43 H CA -0.761 55.278 56.048 -0.015 0.000 1.217 43 H CB 1.722 31.479 29.762 -0.009 0.000 1.776 43 H HN 0.030 nan 8.280 nan 0.000 0.533 44 L N 1.254 122.502 121.223 0.042 0.000 2.354 44 L HA 0.195 4.534 4.340 -0.000 0.000 0.212 44 L C 0.024 176.840 176.870 -0.090 0.000 1.091 44 L CA 0.704 55.530 54.840 -0.023 0.000 0.828 44 L CB 0.528 42.564 42.059 -0.039 0.000 0.973 44 L HN 0.405 nan 8.230 nan 0.000 0.461 45 c N -0.199 118.305 118.600 -0.160 0.000 2.626 45 c HA 0.501 5.071 4.570 -0.000 0.000 0.310 45 c C -1.916 172.037 174.090 -0.228 0.000 1.191 45 c CA -1.275 54.953 56.329 -0.167 0.000 1.517 45 c CB 2.014 44.429 42.510 -0.157 0.000 2.102 45 c HN 0.096 nan 8.230 nan 0.000 0.479 46 P HA 0.386 nan 4.420 nan 0.000 0.286 46 P C -1.306 175.994 177.300 0.000 0.000 1.293 46 P CA -0.129 62.980 63.100 0.016 0.000 0.770 46 P CB 0.699 32.449 31.700 0.084 0.000 1.206 47 L N -0.743 120.505 121.223 0.041 0.000 2.331 47 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 47 L C 1.205 178.071 176.870 -0.007 0.000 1.022 47 L CA -0.633 54.200 54.840 -0.013 0.000 0.812 47 L CB 1.393 43.416 42.059 -0.059 0.000 1.257 47 L HN 0.462 nan 8.230 nan 0.000 0.435 48 G N 2.011 110.761 108.800 -0.083 0.000 2.543 48 G HA2 0.542 4.502 3.960 -0.000 0.000 0.290 48 G HA3 0.542 4.502 3.960 -0.000 0.000 0.290 48 G C -0.523 174.299 174.900 -0.130 0.000 1.310 48 G CA -0.513 44.508 45.100 -0.131 0.000 1.025 48 G HN 0.317 nan 8.290 nan 0.000 0.502 49 I N 1.051 121.498 120.570 -0.204 0.000 2.390 49 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 49 I C -0.298 175.707 176.117 -0.188 0.000 1.016 49 I CA -0.631 60.522 61.300 -0.244 0.000 1.151 49 I CB 0.653 38.292 38.000 -0.602 0.000 1.293 49 I HN -0.040 nan 8.210 nan 0.000 0.458 50 V N 6.078 125.926 119.914 -0.110 0.000 2.715 50 V HA 0.496 4.616 4.120 -0.000 0.000 0.310 50 V C 0.477 176.542 176.094 -0.048 0.000 1.054 50 V CA -0.981 61.272 62.300 -0.078 0.000 0.928 50 V CB 2.833 34.642 31.823 -0.023 0.000 1.007 50 V HN 0.579 nan 8.190 nan 0.000 0.437 51 R N 2.178 122.660 120.500 -0.030 0.000 2.216 51 R HA 0.239 4.578 4.340 -0.000 0.000 0.332 51 R C -0.016 176.302 176.300 0.031 0.000 1.056 51 R CA 0.039 56.161 56.100 0.036 0.000 0.901 51 R CB 0.923 31.292 30.300 0.115 0.000 1.039 51 R HN 0.868 nan 8.270 nan 0.000 0.456 52 T N 1.453 116.014 114.554 0.011 0.000 2.919 52 T HA 0.002 4.352 4.350 -0.000 0.000 0.302 52 T C 1.492 176.192 174.700 -0.001 0.000 1.031 52 T CA 0.318 62.412 62.100 -0.011 0.000 1.127 52 T CB 0.587 69.428 68.868 -0.045 0.000 0.952 52 T HN 0.671 nan 8.240 nan 0.000 0.540 53 S N 4.624 120.329 115.700 0.008 0.000 2.470 53 S HA 0.137 4.607 4.470 -0.000 0.000 0.225 53 S C 0.928 175.514 174.600 -0.024 0.000 1.006 53 S CA -0.073 58.130 58.200 0.005 0.000 0.934 53 S CB -0.444 62.774 63.200 0.031 0.000 0.778 53 S HN 0.690 nan 8.310 nan 0.000 0.517 54 L N 3.460 124.665 121.223 -0.029 0.000 2.562 54 L HA 0.142 4.482 4.340 -0.000 0.000 0.271 54 L C -0.897 175.919 176.870 -0.091 0.000 1.167 54 L CA -1.347 53.470 54.840 -0.038 0.000 0.917 54 L CB 0.055 42.099 42.059 -0.025 0.000 1.187 54 L HN 0.150 nan 8.230 nan 0.000 0.482 55 P HA -0.236 nan 4.420 nan 0.000 0.216 55 P C 0.685 177.602 177.300 -0.637 0.000 1.154 55 P CA 1.912 64.760 63.100 -0.421 0.000 0.865 55 P CB 0.045 31.441 31.700 -0.507 0.000 0.789 56 Y N -1.431 118.845 120.300 -0.040 0.000 2.584 56 Y HA 0.234 4.784 4.550 -0.000 0.000 0.254 56 Y C 1.185 177.032 175.900 -0.089 0.000 1.177 56 Y CA -0.467 57.599 58.100 -0.057 0.000 1.216 56 Y CB -0.018 38.416 38.460 -0.044 0.000 1.172 56 Y HN -0.096 nan 8.280 nan 0.000 0.529 57 Q N 2.807 122.592 119.800 -0.024 0.000 2.307 57 Q HA 0.109 4.448 4.340 -0.000 0.000 0.259 57 Q C -1.637 174.276 176.000 -0.146 0.000 0.998 57 Q CA -1.745 54.018 55.803 -0.068 0.000 0.923 57 Q CB 1.279 29.983 28.738 -0.057 0.000 1.196 57 Q HN 0.221 nan 8.270 nan 0.000 0.416 58 P HA -0.078 nan 4.420 nan 0.000 0.223 58 P C 0.314 177.371 177.300 -0.406 0.000 1.151 58 P CA 1.058 63.810 63.100 -0.581 0.000 0.787 58 P CB 0.570 31.478 31.700 -1.320 0.000 0.788 59 G N -0.305 108.402 108.800 -0.156 0.000 2.555 59 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.686 59 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.686 59 G C -1.752 173.299 174.900 0.252 0.000 1.275 59 G CA -0.625 44.528 45.100 0.088 0.000 0.871 59 G HN 0.353 nan 8.290 nan 0.000 0.603 60 L N 1.894 123.300 121.223 0.305 0.000 2.276 60 L HA 0.662 5.002 4.340 -0.000 0.000 0.286 60 L C -1.739 175.450 176.870 0.532 0.000 1.061 60 L CA -1.723 53.314 54.840 0.327 0.000 0.807 60 L CB 0.851 42.954 42.059 0.072 0.000 1.177 60 L HN 0.439 nan 8.230 nan 0.000 0.429 61 P HA 0.136 nan 4.420 nan 0.000 0.269 61 P C -1.350 176.129 177.300 0.298 0.000 1.211 61 P CA -0.034 63.216 63.100 0.249 0.000 0.781 61 P CB 0.615 32.322 31.700 0.011 0.000 0.877 62 V N -1.636 118.367 119.914 0.147 0.000 3.007 62 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 62 V C -0.600 175.485 176.094 -0.015 0.000 1.120 62 V CA -0.763 61.548 62.300 0.019 0.000 0.980 62 V CB 1.941 33.642 31.823 -0.203 0.000 1.033 62 V HN 0.648 nan 8.190 nan 0.000 0.429 63 T N 1.440 115.951 114.554 -0.073 0.000 2.885 63 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 63 T C -0.570 174.067 174.700 -0.105 0.000 1.019 63 T CA -0.705 61.365 62.100 -0.049 0.000 1.010 63 T CB 1.667 70.499 68.868 -0.059 0.000 1.022 63 T HN 0.710 nan 8.240 nan 0.000 0.466 64 I N 3.167 123.689 120.570 -0.081 0.000 2.392 64 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 64 I C 0.697 176.744 176.117 -0.117 0.000 0.985 64 I CA -0.486 60.727 61.300 -0.145 0.000 1.221 64 I CB 1.373 39.252 38.000 -0.202 0.000 1.366 64 I HN 1.031 nan 8.210 nan 0.000 0.467 65 S N 3.458 119.087 115.700 -0.118 0.000 2.599 65 S HA 0.833 5.302 4.470 -0.000 0.000 0.294 65 S C -0.385 174.139 174.600 -0.126 0.000 1.094 65 S CA -0.592 57.550 58.200 -0.097 0.000 0.931 65 S CB 2.100 65.263 63.200 -0.061 0.000 1.093 65 S HN 0.640 nan 8.310 nan 0.000 0.488 66 T N -0.275 114.202 114.554 -0.128 0.000 2.807 66 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 66 T C -2.282 172.320 174.700 -0.164 0.000 0.993 66 T CA -1.681 60.312 62.100 -0.179 0.000 0.970 66 T CB 1.120 69.896 68.868 -0.153 0.000 0.950 66 T HN 0.378 nan 8.240 nan 0.000 0.441 67 P HA 0.009 nan 4.420 nan 0.000 0.215 67 P C 0.801 178.043 177.300 -0.097 0.000 1.157 67 P CA 0.545 63.556 63.100 -0.148 0.000 0.863 67 P CB 0.018 31.554 31.700 -0.273 0.000 0.787 68 S N -0.170 115.449 115.700 -0.135 0.000 2.576 68 S HA 0.162 4.632 4.470 -0.000 0.000 0.276 68 S C 0.643 175.198 174.600 -0.075 0.000 1.339 68 S CA -0.372 57.775 58.200 -0.090 0.000 1.039 68 S CB -0.148 62.991 63.200 -0.101 0.000 0.902 68 S HN 0.109 nan 8.310 nan 0.000 0.516 69 S N 3.185 118.853 115.700 -0.053 0.000 2.738 69 S HA 0.267 4.737 4.470 -0.000 0.000 0.227 69 S C 0.720 175.293 174.600 -0.045 0.000 1.311 69 S CA -0.521 57.652 58.200 -0.046 0.000 1.249 69 S CB 0.352 63.533 63.200 -0.033 0.000 1.030 69 S HN 0.582 nan 8.310 nan 0.000 0.512 70 S N 2.032 117.699 115.700 -0.055 0.000 2.440 70 S HA 0.057 4.527 4.470 -0.000 0.000 0.194 70 S C 0.751 175.322 174.600 -0.049 0.000 0.952 70 S CA 0.103 58.273 58.200 -0.050 0.000 0.898 70 S CB 0.015 63.181 63.200 -0.057 0.000 0.875 70 S HN 0.512 nan 8.310 nan 0.000 0.581 71 E N 2.603 122.768 120.200 -0.059 0.000 2.515 71 E HA 0.266 4.616 4.350 -0.000 0.000 0.315 71 E C 1.246 177.813 176.600 -0.056 0.000 1.523 71 E CA 0.438 56.804 56.400 -0.056 0.000 1.704 71 E CB -0.939 28.722 29.700 -0.065 0.000 1.395 71 E HN 0.590 nan 8.360 nan 0.000 0.490 72 G N 3.458 112.230 108.800 -0.048 0.000 2.693 72 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.354 72 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.354 72 G C 0.770 175.639 174.900 -0.052 0.000 1.207 72 G CA 0.761 45.834 45.100 -0.045 0.000 0.958 72 G HN 0.497 nan 8.290 nan 0.000 0.560 73 N N 2.290 120.960 118.700 -0.050 0.000 2.234 73 N HA 0.179 4.919 4.740 -0.000 0.000 0.227 73 N C -0.518 174.954 175.510 -0.063 0.000 1.151 73 N CA 0.266 53.284 53.050 -0.053 0.000 0.865 73 N CB 0.484 38.946 38.487 -0.041 0.000 1.066 73 N HN 0.543 nan 8.380 nan 0.000 0.515 74 D N 0.733 121.091 120.400 -0.070 0.000 2.312 74 D HA 0.256 4.895 4.640 -0.000 0.000 0.248 74 D C 0.128 176.358 176.300 -0.117 0.000 1.086 74 D CA -0.138 53.811 54.000 -0.084 0.000 0.948 74 D CB 2.440 43.197 40.800 -0.070 0.000 1.162 74 D HN -0.270 nan 8.370 nan 0.000 0.446 75 V N 2.067 121.890 119.914 -0.151 0.000 2.443 75 V HA 0.326 4.446 4.120 -0.000 0.000 0.293 75 V C -0.093 175.887 176.094 -0.191 0.000 1.021 75 V CA -0.656 61.523 62.300 -0.201 0.000 0.848 75 V CB 1.478 33.120 31.823 -0.303 0.000 0.998 75 V HN 0.308 nan 8.190 nan 0.000 0.424 76 L N 3.619 124.751 121.223 -0.152 0.000 2.333 76 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 76 L C 0.863 177.679 176.870 -0.091 0.000 1.010 76 L CA -0.690 54.086 54.840 -0.107 0.000 0.818 76 L CB 2.368 44.383 42.059 -0.074 0.000 1.306 76 L HN 0.754 nan 8.230 nan 0.000 0.430 77 T N -1.788 112.748 114.554 -0.030 0.000 2.724 77 T HA 0.021 4.371 4.350 -0.000 0.000 0.324 77 T C 0.745 175.447 174.700 0.003 0.000 1.071 77 T CA -0.303 61.815 62.100 0.029 0.000 1.061 77 T CB 0.126 69.072 68.868 0.131 0.000 0.990 77 T HN 0.711 nan 8.240 nan 0.000 0.543 78 N N -0.057 118.656 118.700 0.023 0.000 2.696 78 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 78 N C -0.493 174.968 175.510 -0.082 0.000 1.090 78 N CA 1.343 54.382 53.050 -0.019 0.000 0.716 78 N CB -1.697 36.786 38.487 -0.005 0.000 1.020 78 N HN 0.854 nan 8.380 nan 0.000 0.548 79 T N 0.198 114.699 114.554 -0.088 0.000 2.893 79 T HA 0.320 4.670 4.350 -0.000 0.000 0.291 79 T C 0.135 174.750 174.700 -0.142 0.000 1.028 79 T CA -0.695 61.330 62.100 -0.125 0.000 0.995 79 T CB 1.704 70.499 68.868 -0.122 0.000 1.051 79 T HN -0.024 nan 8.240 nan 0.000 0.470 80 N N 2.050 120.635 118.700 -0.191 0.000 2.431 80 N HA 0.465 5.205 4.740 -0.000 0.000 0.265 80 N C -0.588 174.722 175.510 -0.333 0.000 1.184 80 N CA -0.145 52.758 53.050 -0.246 0.000 0.943 80 N CB -0.224 38.059 38.487 -0.339 0.000 1.080 80 N HN 0.537 nan 8.380 nan 0.000 0.477 81 I N -0.932 119.516 120.570 -0.203 0.000 2.994 81 I HA 0.863 5.033 4.170 -0.000 0.000 0.306 81 I C -0.777 175.345 176.117 0.008 0.000 1.195 81 I CA -1.511 59.682 61.300 -0.178 0.000 1.001 81 I CB 1.780 39.691 38.000 -0.149 0.000 1.244 81 I HN 0.297 nan 8.210 nan 0.000 0.437 82 A N 4.140 126.967 122.820 0.011 0.000 2.350 82 A HA 0.921 5.241 4.320 -0.000 0.000 0.324 82 A C -0.710 176.825 177.584 -0.081 0.000 1.118 82 A CA -0.631 51.483 52.037 0.128 0.000 0.783 82 A CB 0.783 19.909 19.000 0.210 0.000 1.236 82 A HN 0.707 nan 8.150 nan 0.000 0.457 83 I N 1.615 122.059 120.570 -0.211 0.000 2.378 83 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 83 I C -0.433 175.316 176.117 -0.613 0.000 0.992 83 I CA -0.156 60.776 61.300 -0.613 0.000 1.154 83 I CB 2.175 39.397 38.000 -1.297 0.000 1.315 83 I HN 0.566 nan 8.210 nan 0.000 0.448 84 T N 5.564 119.833 114.554 -0.475 0.000 2.879 84 T HA 0.464 4.813 4.350 -0.000 0.000 0.290 84 T C -0.313 174.262 174.700 -0.207 0.000 0.993 84 T CA -0.495 61.439 62.100 -0.276 0.000 0.975 84 T CB 0.942 69.727 68.868 -0.138 0.000 0.981 84 T HN 0.115 nan 8.240 nan 0.000 0.439 85 F N 2.186 122.123 119.950 -0.022 0.000 2.545 85 F HA 0.182 4.709 4.527 -0.000 0.000 0.348 85 F C 1.263 177.012 175.800 -0.084 0.000 1.163 85 F CA 0.063 58.075 58.000 0.022 0.000 1.331 85 F CB 0.580 39.625 39.000 0.075 0.000 1.138 85 F HN 0.447 nan 8.300 nan 0.000 0.602 86 D N 1.965 122.502 120.400 0.229 0.000 2.481 86 D HA 0.596 5.236 4.640 -0.000 0.000 0.246 86 D C -1.456 174.918 176.300 0.122 0.000 1.109 86 D CA -0.164 53.891 54.000 0.092 0.000 0.845 86 D CB 1.518 42.345 40.800 0.046 0.000 1.160 86 D HN 0.638 nan 8.370 nan 0.000 0.534 87 A N 4.209 127.084 122.820 0.092 0.000 2.577 87 A HA 0.480 4.800 4.320 -0.000 0.000 0.297 87 A C -2.416 175.235 177.584 0.111 0.000 1.060 87 A CA -0.822 51.294 52.037 0.131 0.000 0.697 87 A CB 1.811 20.953 19.000 0.238 0.000 1.281 87 A HN 0.425 nan 8.150 nan 0.000 0.402 88 P HA 0.240 nan 4.420 nan 0.000 0.245 88 P C -0.099 177.262 177.300 0.101 0.000 1.206 88 P CA 0.705 63.851 63.100 0.077 0.000 0.781 88 P CB 0.127 31.859 31.700 0.053 0.000 0.994 89 I N -0.751 119.905 120.570 0.144 0.000 2.647 89 I HA 0.437 4.607 4.170 -0.000 0.000 0.295 89 I C -0.971 175.324 176.117 0.296 0.000 1.078 89 I CA -0.685 60.705 61.300 0.150 0.000 1.048 89 I CB 2.583 40.624 38.000 0.069 0.000 1.239 89 I HN -0.053 nan 8.210 nan 0.000 0.421 90 W N 7.175 128.468 121.300 -0.012 0.000 2.934 90 W HA 0.334 4.994 4.660 -0.000 0.000 0.333 90 W C -0.676 175.832 176.519 -0.018 0.000 1.035 90 W CA -0.509 56.828 57.345 -0.013 0.000 1.256 90 W CB 1.650 31.117 29.460 0.012 0.000 1.306 90 W HN 0.461 nan 8.180 nan 0.000 0.430 91 L N 3.689 124.645 121.223 -0.445 0.000 2.552 91 L HA 0.065 4.404 4.340 -0.000 0.000 0.227 91 L C 0.597 177.303 176.870 -0.273 0.000 1.146 91 L CA 0.685 55.338 54.840 -0.311 0.000 0.858 91 L CB -0.352 41.511 42.059 -0.327 0.000 0.969 91 L HN 0.149 nan 8.230 nan 0.000 0.451 92 c N -0.819 117.571 118.600 -0.350 0.000 2.493 92 c HA 0.341 4.911 4.570 -0.000 0.000 0.326 92 c C -0.781 173.403 174.090 0.156 0.000 1.200 92 c CA -0.982 55.288 56.329 -0.098 0.000 1.739 92 c CB 1.874 44.324 42.510 -0.099 0.000 2.300 92 c HN 0.074 nan 8.230 nan 0.000 0.500 93 P HA -0.090 nan 4.420 nan 0.000 0.215 93 P C 0.692 178.098 177.300 0.177 0.000 1.157 93 P CA 1.162 64.337 63.100 0.125 0.000 0.868 93 P CB -0.088 31.650 31.700 0.064 0.000 0.788 94 S N -0.278 115.534 115.700 0.187 0.000 2.598 94 S HA 0.165 4.635 4.470 -0.000 0.000 0.256 94 S C 0.687 175.407 174.600 0.200 0.000 1.350 94 S CA -0.382 57.926 58.200 0.181 0.000 0.984 94 S CB -0.358 62.942 63.200 0.168 0.000 0.930 94 S HN 0.305 nan 8.310 nan 0.000 0.577 95 S N 0.043 115.801 115.700 0.096 0.000 2.596 95 S HA 0.232 4.702 4.470 -0.000 0.000 0.260 95 S C 0.389 174.919 174.600 -0.116 0.000 1.336 95 S CA -0.610 57.571 58.200 -0.031 0.000 0.993 95 S CB 0.163 63.361 63.200 -0.003 0.000 0.923 95 S HN 0.731 nan 8.310 nan 0.000 0.567 96 K N 0.097 120.292 120.400 -0.342 0.000 2.417 96 K HA 0.123 4.443 4.320 -0.000 0.000 0.196 96 K C -0.130 176.482 176.600 0.019 0.000 1.023 96 K CA 0.073 56.097 56.287 -0.439 0.000 1.122 96 K CB 0.007 32.074 32.500 -0.721 0.000 0.850 96 K HN 0.543 nan 8.250 nan 0.000 0.521 97 T N 1.349 115.941 114.554 0.063 0.000 2.832 97 T HA 0.113 4.462 4.350 -0.000 0.000 0.296 97 T C -0.337 174.557 174.700 0.324 0.000 0.968 97 T CA -0.433 61.753 62.100 0.142 0.000 1.107 97 T CB 0.409 69.329 68.868 0.086 0.000 0.916 97 T HN 0.074 nan 8.240 nan 0.000 0.517 98 W N 2.315 123.609 121.300 -0.010 0.000 2.190 98 W HA 0.514 5.173 4.660 -0.001 0.000 0.330 98 W C 0.996 177.651 176.519 0.226 0.000 1.299 98 W CA -0.326 57.044 57.345 0.042 0.000 1.215 98 W CB -0.017 29.358 29.460 -0.142 0.000 1.147 98 W HN 0.564 nan 8.180 nan 0.000 0.563 99 T N 0.334 115.173 114.554 0.474 0.000 2.718 99 T HA 0.525 4.875 4.350 -0.000 0.000 0.306 99 T C -1.602 173.308 174.700 0.350 0.000 1.485 99 T CA -0.698 61.652 62.100 0.418 0.000 0.997 99 T CB 0.755 69.760 68.868 0.227 0.000 1.504 99 T HN 0.023 nan 8.240 nan 0.000 0.497 100 V N 2.980 123.039 119.914 0.242 0.000 2.439 100 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 100 V C -0.012 176.161 176.094 0.132 0.000 1.039 100 V CA -0.557 61.858 62.300 0.191 0.000 0.913 100 V CB 1.478 33.374 31.823 0.121 0.000 0.983 100 V HN 0.870 nan 8.190 nan 0.000 0.460 101 D N 3.071 123.555 120.400 0.140 0.000 2.483 101 D HA 0.126 4.766 4.640 -0.000 0.000 0.220 101 D C 1.172 177.523 176.300 0.086 0.000 1.173 101 D CA 0.201 54.276 54.000 0.125 0.000 0.964 101 D CB 0.846 41.752 40.800 0.176 0.000 1.046 101 D HN 0.469 nan 8.370 nan 0.000 0.517 102 S N 0.963 116.699 115.700 0.061 0.000 2.474 102 S HA -0.136 4.333 4.470 -0.000 0.000 0.235 102 S C 1.838 176.456 174.600 0.030 0.000 0.997 102 S CA 0.952 59.173 58.200 0.034 0.000 0.949 102 S CB 0.002 63.215 63.200 0.021 0.000 0.766 102 S HN 0.616 nan 8.310 nan 0.000 0.517 103 S N 1.032 116.759 115.700 0.045 0.000 2.562 103 S HA 0.102 4.572 4.470 -0.000 0.000 0.221 103 S C 0.781 175.404 174.600 0.039 0.000 0.975 103 S CA -0.124 58.100 58.200 0.040 0.000 0.918 103 S CB -0.200 63.030 63.200 0.050 0.000 0.772 103 S HN 0.419 nan 8.310 nan 0.000 0.531 104 S N 0.616 116.343 115.700 0.045 0.000 2.565 104 S HA 0.439 4.909 4.470 -0.000 0.000 0.290 104 S C 0.497 175.074 174.600 -0.040 0.000 1.150 104 S CA -0.815 57.403 58.200 0.030 0.000 1.058 104 S CB 1.443 64.700 63.200 0.095 0.000 1.032 104 S HN 0.301 nan 8.310 nan 0.000 0.510 105 E N 1.133 121.297 120.200 -0.059 0.000 2.204 105 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 105 E C 1.122 177.633 176.600 -0.148 0.000 0.989 105 E CA 1.220 57.573 56.400 -0.079 0.000 0.824 105 E CB -0.063 29.600 29.700 -0.062 0.000 0.756 105 E HN 0.758 nan 8.360 nan 0.000 0.477 106 E N 0.531 120.560 120.200 -0.284 0.000 2.285 106 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 106 E C -0.063 176.307 176.600 -0.382 0.000 0.997 106 E CA 0.240 56.355 56.400 -0.475 0.000 0.845 106 E CB 0.198 29.228 29.700 -1.116 0.000 0.782 106 E HN -0.058 nan 8.360 nan 0.000 0.491 107 K N 0.120 120.376 120.400 -0.240 0.000 3.239 107 K HA -0.209 4.111 4.320 -0.000 0.000 0.270 107 K C -1.207 175.375 176.600 -0.030 0.000 1.049 107 K CA 0.463 56.702 56.287 -0.079 0.000 0.769 107 K CB -2.592 29.883 32.500 -0.041 0.000 1.305 107 K HN 0.341 nan 8.250 nan 0.000 0.469 108 Y N 0.201 120.519 120.300 0.029 0.000 2.497 108 Y HA 0.044 4.594 4.550 -0.000 0.000 0.334 108 Y C 1.726 177.643 175.900 0.027 0.000 1.199 108 Y CA -0.753 57.354 58.100 0.013 0.000 1.425 108 Y CB 0.451 38.914 38.460 0.005 0.000 1.291 108 Y HN 0.058 nan 8.280 nan 0.000 0.562 109 I N 5.614 126.286 120.570 0.170 0.000 2.396 109 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 109 I C 0.282 176.396 176.117 -0.005 0.000 1.056 109 I CA -0.403 60.950 61.300 0.089 0.000 1.365 109 I CB -0.577 37.400 38.000 -0.038 0.000 1.407 109 I HN 0.506 nan 8.210 nan 0.000 0.509 110 I N 2.901 123.506 120.570 0.057 0.000 3.294 110 I HA 0.742 4.912 4.170 -0.000 0.000 0.311 110 I C 0.432 176.607 176.117 0.096 0.000 1.111 110 I CA -0.820 60.505 61.300 0.043 0.000 0.976 110 I CB 2.050 40.106 38.000 0.092 0.000 1.260 110 I HN 0.501 nan 8.210 nan 0.000 0.474 111 T N -1.829 112.827 114.554 0.169 0.000 2.852 111 T HA 0.622 4.972 4.350 -0.000 0.000 0.281 111 T C 0.893 175.734 174.700 0.235 0.000 0.993 111 T CA -0.041 62.230 62.100 0.284 0.000 0.933 111 T CB 0.920 70.092 68.868 0.506 0.000 1.187 111 T HN 1.897 nan 8.240 nan 0.000 0.559 112 G N -0.960 107.976 108.800 0.227 0.000 2.141 112 G HA2 0.023 3.983 3.960 -0.000 0.000 0.231 112 G HA3 0.023 3.983 3.960 -0.000 0.000 0.231 112 G C 0.457 175.432 174.900 0.124 0.000 0.984 112 G CA 0.093 45.292 45.100 0.165 0.000 0.660 112 G HN 1.197 nan 8.290 nan 0.000 0.525 113 G N -0.805 108.079 108.800 0.140 0.000 2.621 113 G HA2 0.466 4.426 3.960 -0.000 0.000 0.271 113 G HA3 0.466 4.426 3.960 -0.000 0.000 0.271 113 G C -0.700 174.245 174.900 0.074 0.000 1.236 113 G CA 0.362 45.529 45.100 0.112 0.000 0.958 113 G HN 0.254 nan 8.290 nan 0.000 0.512 114 D N -0.268 120.157 120.400 0.042 0.000 2.381 114 D HA 0.287 4.927 4.640 -0.000 0.000 0.235 114 D C -1.322 175.001 176.300 0.039 0.000 1.068 114 D CA -2.131 51.884 54.000 0.025 0.000 0.832 114 D CB 2.213 43.009 40.800 -0.006 0.000 1.101 114 D HN 0.012 nan 8.370 nan 0.000 0.515 115 P HA -0.099 nan 4.420 nan 0.000 0.225 115 P C 0.683 178.134 177.300 0.251 0.000 1.148 115 P CA 0.799 63.987 63.100 0.148 0.000 0.779 115 P CB 0.610 32.363 31.700 0.088 0.000 0.780 116 K N -0.634 119.851 120.400 0.142 0.000 2.314 116 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 116 K C 0.904 177.541 176.600 0.060 0.000 1.045 116 K CA 0.209 56.599 56.287 0.173 0.000 0.988 116 K CB 0.103 32.657 32.500 0.089 0.000 0.783 116 K HN 0.059 nan 8.250 nan 0.000 0.484 117 S N 0.072 115.686 115.700 -0.143 0.000 2.584 117 S HA 0.159 4.629 4.470 -0.000 0.000 0.273 117 S C 1.193 175.223 174.600 -0.951 0.000 1.311 117 S CA -0.579 57.417 58.200 -0.340 0.000 1.034 117 S CB 1.570 64.651 63.200 -0.198 0.000 0.939 117 S HN 0.401 nan 8.310 nan 0.000 0.513 118 G N 1.105 109.372 108.800 -0.889 0.000 2.559 118 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 118 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 118 G C 0.940 175.437 174.900 -0.673 0.000 1.126 118 G CA 0.507 44.932 45.100 -1.124 0.000 0.778 118 G HN 0.837 nan 8.290 nan 0.000 0.543 119 E N 0.052 119.987 120.200 -0.443 0.000 2.482 119 E HA 0.124 4.473 4.350 -0.000 0.000 0.196 119 E C 1.812 178.311 176.600 -0.169 0.000 1.047 119 E CA 0.909 57.169 56.400 -0.233 0.000 0.869 119 E CB 0.104 29.727 29.700 -0.130 0.000 0.836 119 E HN 0.216 nan 8.360 nan 0.000 0.520 120 S N -0.438 115.133 115.700 -0.216 0.000 2.540 120 S HA 0.277 4.747 4.470 -0.000 0.000 0.222 120 S C -0.017 174.752 174.600 0.282 0.000 1.008 120 S CA -0.653 57.598 58.200 0.085 0.000 0.939 120 S CB -0.007 63.271 63.200 0.130 0.000 0.865 120 S HN 0.217 nan 8.310 nan 0.000 0.499 121 F N 1.755 121.695 119.950 -0.016 0.000 2.484 121 F HA 0.343 4.870 4.527 -0.001 0.000 0.360 121 F C 0.121 175.817 175.800 -0.172 0.000 1.101 121 F CA -0.401 57.591 58.000 -0.013 0.000 1.251 121 F CB 0.362 39.336 39.000 -0.043 0.000 1.132 121 F HN 0.063 nan 8.300 nan 0.000 0.570 122 F N 1.131 121.214 119.950 0.222 0.000 2.664 122 F HA 0.611 5.138 4.527 -0.000 0.000 0.329 122 F C -0.337 175.513 175.800 0.083 0.000 1.090 122 F CA -1.130 56.968 58.000 0.164 0.000 0.978 122 F CB 1.945 41.036 39.000 0.151 0.000 1.378 122 F HN 0.189 nan 8.300 nan 0.000 0.495 123 R N 1.360 122.053 120.500 0.321 0.000 2.532 123 R HA 0.587 4.926 4.340 -0.000 0.000 0.297 123 R C -1.529 174.891 176.300 0.200 0.000 0.984 123 R CA -0.716 55.481 56.100 0.163 0.000 0.884 123 R CB 2.223 32.565 30.300 0.069 0.000 1.182 123 R HN 0.509 nan 8.270 nan 0.000 0.442 124 I N 3.021 123.663 120.570 0.120 0.000 2.325 124 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 124 I C 0.149 176.396 176.117 0.217 0.000 1.019 124 I CA 0.061 61.451 61.300 0.150 0.000 1.302 124 I CB 0.976 38.959 38.000 -0.029 0.000 1.401 124 I HN 0.447 nan 8.210 nan 0.000 0.485 125 E N 5.039 125.435 120.200 0.325 0.000 2.392 125 E HA 0.422 4.772 4.350 -0.000 0.000 0.269 125 E C -0.828 175.981 176.600 0.348 0.000 0.924 125 E CA -1.203 55.379 56.400 0.303 0.000 0.784 125 E CB 2.026 31.861 29.700 0.225 0.000 1.292 125 E HN 0.265 nan 8.360 nan 0.000 0.447 126 K N 0.991 121.493 120.400 0.171 0.000 2.336 126 K HA 0.122 4.442 4.320 -0.000 0.000 0.262 126 K C -1.174 175.474 176.600 0.081 0.000 0.992 126 K CA 0.376 56.649 56.287 -0.024 0.000 0.927 126 K CB 0.329 32.783 32.500 -0.076 0.000 0.956 126 K HN 0.530 nan 8.250 nan 0.000 0.495 127 Y N 0.718 120.947 120.300 -0.117 0.000 2.331 127 Y HA 0.271 4.821 4.550 -0.000 0.000 0.326 127 Y C 0.870 176.731 175.900 -0.065 0.000 1.020 127 Y CA 0.294 58.365 58.100 -0.047 0.000 1.136 127 Y CB 1.127 39.580 38.460 -0.012 0.000 1.157 127 Y HN 0.896 nan 8.280 nan 0.000 0.444 128 G N 5.623 114.098 108.800 -0.541 0.000 2.896 128 G HA2 -0.425 3.534 3.960 -0.000 0.000 0.656 128 G HA3 -0.425 3.534 3.960 -0.000 0.000 0.656 128 G C 0.086 174.892 174.900 -0.157 0.000 1.036 128 G CA 0.854 45.718 45.100 -0.393 0.000 0.822 128 G HN 1.029 nan 8.290 nan 0.000 0.897 129 N N 1.482 120.122 118.700 -0.100 0.000 2.530 129 N HA 0.439 5.179 4.740 -0.000 0.000 0.273 129 N C 0.177 175.707 175.510 0.034 0.000 1.173 129 N CA 0.421 53.459 53.050 -0.020 0.000 0.967 129 N CB 1.235 39.717 38.487 -0.009 0.000 1.109 129 N HN 2.033 nan 8.380 nan 0.000 0.453 130 G N 0.800 109.608 108.800 0.013 0.000 2.788 130 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 130 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 130 G C -0.836 174.064 174.900 0.000 0.000 1.147 130 G CA -0.573 44.538 45.100 0.020 0.000 0.755 130 G HN 1.012 nan 8.290 nan 0.000 0.634 131 K N 0.833 121.235 120.400 0.004 0.000 2.126 131 K HA 0.594 4.913 4.320 -0.000 0.000 0.257 131 K C 0.979 177.584 176.600 0.008 0.000 1.007 131 K CA -0.149 56.135 56.287 -0.005 0.000 0.928 131 K CB 0.583 33.093 32.500 0.016 0.000 1.013 131 K HN 0.618 nan 8.250 nan 0.000 0.473 132 N N -0.549 118.149 118.700 -0.003 0.000 2.650 132 N HA -0.166 4.573 4.740 -0.000 0.000 0.249 132 N C -0.973 174.620 175.510 0.139 0.000 1.155 132 N CA 1.531 54.656 53.050 0.126 0.000 0.747 132 N CB -1.547 37.072 38.487 0.220 0.000 1.132 132 N HN 0.731 nan 8.380 nan 0.000 0.564 133 T N 0.813 115.318 114.554 -0.082 0.000 2.806 133 T HA 0.522 4.871 4.350 -0.000 0.000 0.290 133 T C 0.049 174.674 174.700 -0.124 0.000 0.966 133 T CA -0.078 62.029 62.100 0.012 0.000 1.060 133 T CB 0.735 69.637 68.868 0.056 0.000 0.927 133 T HN 0.062 nan 8.240 nan 0.000 0.485 134 Y N 1.148 121.509 120.300 0.101 0.000 2.857 134 Y HA 0.718 5.268 4.550 -0.000 0.000 0.318 134 Y C 0.212 176.160 175.900 0.080 0.000 1.313 134 Y CA -1.304 56.891 58.100 0.158 0.000 1.117 134 Y CB 1.519 40.118 38.460 0.232 0.000 1.344 134 Y HN 0.531 nan 8.280 nan 0.000 0.525 135 K N 0.097 120.717 120.400 0.368 0.000 2.575 135 K HA 0.700 5.020 4.320 -0.000 0.000 0.279 135 K C -2.274 174.502 176.600 0.293 0.000 0.969 135 K CA -0.814 55.629 56.287 0.259 0.000 0.868 135 K CB 1.704 34.388 32.500 0.306 0.000 1.457 135 K HN 0.559 nan 8.250 nan 0.000 0.426 136 L N 1.427 122.812 121.223 0.271 0.000 2.331 136 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 136 L C -0.823 176.259 176.870 0.353 0.000 1.022 136 L CA -1.274 53.749 54.840 0.305 0.000 0.812 136 L CB 1.988 44.200 42.059 0.255 0.000 1.257 136 L HN 0.423 nan 8.230 nan 0.000 0.435 137 V N 2.147 122.304 119.914 0.405 0.000 2.760 137 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 137 V C -0.464 175.888 176.094 0.431 0.000 1.077 137 V CA -0.755 61.775 62.300 0.384 0.000 0.910 137 V CB 2.240 34.292 31.823 0.382 0.000 1.008 137 V HN 0.710 nan 8.190 nan 0.000 0.424 138 R N 1.677 122.357 120.500 0.300 0.000 2.787 138 R HA 0.627 4.966 4.340 -0.000 0.000 0.271 138 R C -1.906 174.547 176.300 0.254 0.000 0.993 138 R CA -0.676 55.522 56.100 0.163 0.000 0.993 138 R CB 1.688 31.912 30.300 -0.127 0.000 1.155 138 R HN 0.652 nan 8.270 nan 0.000 0.486 139 Y N 1.773 122.044 120.300 -0.047 0.000 2.376 139 Y HA 0.071 4.620 4.550 -0.001 0.000 0.326 139 Y C 0.725 176.610 175.900 -0.026 0.000 0.970 139 Y CA -0.985 57.107 58.100 -0.014 0.000 1.248 139 Y CB 1.374 39.840 38.460 0.010 0.000 1.117 139 Y HN 0.786 nan 8.280 nan 0.000 0.476 140 D N 2.115 122.511 120.400 -0.007 0.000 2.108 140 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 140 D C 0.685 176.999 176.300 0.023 0.000 0.995 140 D CA 2.517 56.510 54.000 -0.011 0.000 0.834 140 D CB 0.460 41.233 40.800 -0.045 0.000 0.967 140 D HN 0.590 nan 8.370 nan 0.000 0.446 141 N N -2.694 116.027 118.700 0.034 0.000 2.694 141 N HA 0.130 4.870 4.740 -0.000 0.000 0.353 141 N C 1.162 176.723 175.510 0.085 0.000 0.626 141 N CA 0.959 54.043 53.050 0.057 0.000 1.589 141 N CB -0.466 38.037 38.487 0.027 0.000 1.286 141 N HN 0.277 nan 8.380 nan 0.000 1.715 142 G N 0.105 108.927 108.800 0.037 0.000 2.784 142 G HA2 0.197 4.156 3.960 -0.000 0.000 0.208 142 G HA3 0.197 4.156 3.960 -0.000 0.000 0.208 142 G C 0.257 175.140 174.900 -0.029 0.000 1.120 142 G CA 0.148 45.275 45.100 0.044 0.000 0.774 142 G HN 0.149 nan 8.290 nan 0.000 0.528 143 E N -0.243 119.884 120.200 -0.121 0.000 2.202 143 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 143 E C -0.107 176.179 176.600 -0.524 0.000 0.951 143 E CA -0.595 55.662 56.400 -0.237 0.000 0.813 143 E CB 1.766 31.384 29.700 -0.136 0.000 1.151 143 E HN 0.131 nan 8.360 nan 0.000 0.398 144 G N 2.031 110.462 108.800 -0.616 0.000 2.367 144 G HA2 0.454 4.414 3.960 -0.000 0.000 0.314 144 G HA3 0.454 4.414 3.960 -0.000 0.000 0.314 144 G C -0.962 173.780 174.900 -0.265 0.000 1.130 144 G CA -0.487 44.164 45.100 -0.749 0.000 0.864 144 G HN 0.359 nan 8.290 nan 0.000 0.486 145 K N 1.517 121.831 120.400 -0.142 0.000 2.579 145 K HA 0.365 4.685 4.320 -0.000 0.000 0.250 145 K C 0.067 176.719 176.600 0.087 0.000 0.952 145 K CA -0.530 55.748 56.287 -0.015 0.000 0.857 145 K CB 1.917 34.410 32.500 -0.012 0.000 1.123 145 K HN 0.651 nan 8.250 nan 0.000 0.433 146 S N 0.652 116.419 115.700 0.112 0.000 2.593 146 S HA 0.246 4.715 4.470 -0.000 0.000 0.269 146 S C 0.410 175.125 174.600 0.192 0.000 1.334 146 S CA -0.811 57.497 58.200 0.179 0.000 1.015 146 S CB 0.857 64.164 63.200 0.179 0.000 0.912 146 S HN 0.239 nan 8.310 nan 0.000 0.541 147 V N 2.645 122.700 119.914 0.235 0.000 2.406 147 V HA 0.608 4.728 4.120 -0.000 0.000 0.272 147 V C 1.096 177.310 176.094 0.200 0.000 1.043 147 V CA 0.346 62.776 62.300 0.216 0.000 0.915 147 V CB 0.453 32.414 31.823 0.229 0.000 0.988 147 V HN 1.147 nan 8.190 nan 0.000 0.466 148 G N 3.585 112.477 108.800 0.152 0.000 3.135 148 G HA2 0.814 4.774 3.960 -0.000 0.000 0.159 148 G HA3 0.814 4.774 3.960 -0.000 0.000 0.159 148 G C -0.424 174.529 174.900 0.089 0.000 1.244 148 G CA 0.106 45.310 45.100 0.172 0.000 0.965 148 G HN 0.957 nan 8.290 nan 0.000 0.599 149 S N -2.285 113.472 115.700 0.095 0.000 2.547 149 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 149 S C -1.008 173.626 174.600 0.057 0.000 1.150 149 S CA -0.236 57.977 58.200 0.022 0.000 0.850 149 S CB 1.815 65.001 63.200 -0.023 0.000 1.118 149 S HN 0.990 nan 8.310 nan 0.000 0.461 150 T N 0.480 115.065 114.554 0.052 0.000 2.883 150 T HA 0.645 4.995 4.350 -0.000 0.000 0.296 150 T C -1.619 173.129 174.700 0.079 0.000 1.117 150 T CA -0.747 61.389 62.100 0.060 0.000 1.006 150 T CB 1.020 69.910 68.868 0.036 0.000 1.191 150 T HN 0.692 nan 8.240 nan 0.000 0.508 151 K N 2.235 122.675 120.400 0.067 0.000 2.379 151 K HA 0.515 4.835 4.320 -0.000 0.000 0.284 151 K C 0.224 176.870 176.600 0.077 0.000 1.044 151 K CA -0.234 56.089 56.287 0.060 0.000 0.974 151 K CB 0.649 33.172 32.500 0.039 0.000 0.962 151 K HN 0.631 nan 8.250 nan 0.000 0.474 152 S N 1.810 117.547 115.700 0.061 0.000 2.811 152 S HA 0.354 4.824 4.470 -0.000 0.000 0.311 152 S C 0.657 175.240 174.600 -0.028 0.000 1.152 152 S CA -0.953 57.272 58.200 0.041 0.000 0.864 152 S CB 0.529 63.747 63.200 0.029 0.000 1.226 152 S HN 0.408 nan 8.310 nan 0.000 0.541 153 L N -0.059 121.105 121.223 -0.098 0.000 1.997 153 L HA 0.056 4.395 4.340 -0.000 0.000 0.216 153 L C 1.655 178.332 176.870 -0.321 0.000 1.074 153 L CA 2.006 56.691 54.840 -0.258 0.000 0.763 153 L CB -0.797 41.040 42.059 -0.371 0.000 0.890 153 L HN 0.830 nan 8.230 nan 0.000 0.434 154 W N -0.781 120.485 121.300 -0.056 0.000 3.278 154 W HA 0.485 5.144 4.660 -0.001 0.000 0.308 154 W C 1.038 177.533 176.519 -0.041 0.000 1.253 154 W CA 0.349 57.662 57.345 -0.052 0.000 1.759 154 W CB 0.217 29.636 29.460 -0.069 0.000 1.093 154 W HN 0.443 nan 8.180 nan 0.000 0.648 155 G N -0.782 108.104 108.800 0.143 0.000 2.320 155 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.274 155 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.274 155 G C -3.085 171.854 174.900 0.065 0.000 1.324 155 G CA -1.434 43.724 45.100 0.096 0.000 0.957 155 G HN -0.429 nan 8.290 nan 0.000 0.481 156 P HA 0.458 nan 4.420 nan 0.000 0.262 156 P C -0.235 177.050 177.300 -0.025 0.000 1.199 156 P CA 0.847 63.968 63.100 0.035 0.000 0.763 156 P CB 1.025 32.768 31.700 0.071 0.000 0.790 157 A N 4.660 127.475 122.820 -0.009 0.000 2.330 157 A HA 0.541 4.861 4.320 -0.000 0.000 0.327 157 A C -0.287 177.264 177.584 -0.055 0.000 1.155 157 A CA -0.866 51.151 52.037 -0.034 0.000 0.803 157 A CB 0.609 19.633 19.000 0.039 0.000 1.208 157 A HN 0.446 nan 8.150 nan 0.000 0.477 158 L N 2.278 123.402 121.223 -0.164 0.000 2.453 158 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 158 L C 0.096 176.970 176.870 0.006 0.000 1.182 158 L CA -0.189 54.547 54.840 -0.173 0.000 0.858 158 L CB 0.603 42.491 42.059 -0.285 0.000 1.120 158 L HN 0.642 nan 8.230 nan 0.000 0.474 159 V N 1.461 121.386 119.914 0.018 0.000 3.114 159 V HA 0.486 4.606 4.120 -0.000 0.000 0.308 159 V C -0.758 175.377 176.094 0.069 0.000 1.168 159 V CA -1.151 61.170 62.300 0.036 0.000 1.015 159 V CB 2.131 33.929 31.823 -0.041 0.000 1.050 159 V HN 0.510 nan 8.190 nan 0.000 0.433 160 L N 3.710 124.979 121.223 0.077 0.000 2.313 160 L HA 0.502 4.841 4.340 -0.000 0.000 0.282 160 L C 0.556 177.460 176.870 0.057 0.000 1.092 160 L CA 0.484 55.387 54.840 0.106 0.000 0.831 160 L CB 0.055 42.177 42.059 0.105 0.000 1.159 160 L HN 0.850 nan 8.230 nan 0.000 0.442 161 N N 2.624 121.367 118.700 0.073 0.000 2.262 161 N HA 0.006 4.746 4.740 -0.000 0.000 0.260 161 N C 0.341 175.867 175.510 0.025 0.000 1.305 161 N CA -0.162 52.917 53.050 0.049 0.000 0.913 161 N CB 0.392 38.921 38.487 0.070 0.000 1.116 161 N HN 0.586 nan 8.380 nan 0.000 0.512 162 D N -0.728 119.683 120.400 0.017 0.000 2.197 162 D HA -0.030 4.610 4.640 -0.000 0.000 0.212 162 D C 0.389 176.686 176.300 -0.005 0.000 0.963 162 D CA 1.236 55.237 54.000 0.002 0.000 0.864 162 D CB 0.111 40.912 40.800 0.001 0.000 1.009 162 D HN 0.611 nan 8.370 nan 0.000 0.479 163 D N -0.752 119.651 120.400 0.005 0.000 2.801 163 D HA 0.247 4.886 4.640 -0.000 0.000 0.277 163 D C -0.757 175.552 176.300 0.014 0.000 1.125 163 D CA -0.379 53.618 54.000 -0.005 0.000 1.102 163 D CB 1.690 42.489 40.800 -0.002 0.000 1.400 163 D HN -0.174 nan 8.370 nan 0.000 0.601 164 D N -1.842 118.563 120.400 0.010 0.000 2.881 164 D HA 0.163 4.802 4.640 -0.000 0.000 0.325 164 D C -0.352 175.967 176.300 0.032 0.000 1.621 164 D CA -0.180 53.844 54.000 0.039 0.000 0.785 164 D CB 0.153 40.976 40.800 0.039 0.000 1.233 164 D HN 0.107 nan 8.370 nan 0.000 0.447 165 D N -0.334 120.078 120.400 0.021 0.000 2.219 165 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 165 D C 0.662 176.971 176.300 0.014 0.000 0.970 165 D CA 1.068 55.076 54.000 0.014 0.000 0.851 165 D CB 0.202 41.007 40.800 0.008 0.000 0.943 165 D HN 0.356 nan 8.370 nan 0.000 0.488 166 S N -1.234 114.479 115.700 0.023 0.000 2.656 166 S HA 0.305 4.775 4.470 -0.000 0.000 0.273 166 S C -0.266 174.354 174.600 0.032 0.000 1.168 166 S CA -0.897 57.309 58.200 0.009 0.000 0.817 166 S CB 1.849 65.049 63.200 0.000 0.000 1.146 166 S HN -0.245 nan 8.310 nan 0.000 0.475 167 D N 0.433 120.826 120.400 -0.012 0.000 2.355 167 D HA 0.042 4.682 4.640 -0.000 0.000 0.218 167 D C 1.471 177.856 176.300 0.142 0.000 1.004 167 D CA 0.643 54.669 54.000 0.045 0.000 0.880 167 D CB -0.136 40.441 40.800 -0.371 0.000 0.911 167 D HN 0.727 nan 8.370 nan 0.000 0.528 168 E N 1.724 121.965 120.200 0.067 0.000 2.113 168 E HA -0.222 4.128 4.350 -0.000 0.000 0.210 168 E C 0.943 177.611 176.600 0.113 0.000 1.040 168 E CA 1.485 57.931 56.400 0.077 0.000 0.847 168 E CB -0.047 29.680 29.700 0.045 0.000 0.755 168 E HN 0.081 nan 8.360 nan 0.000 0.459 169 N N -0.320 118.450 118.700 0.117 0.000 2.238 169 N HA 0.232 4.972 4.740 -0.000 0.000 0.222 169 N C -1.090 174.518 175.510 0.163 0.000 1.133 169 N CA 0.608 53.732 53.050 0.122 0.000 0.854 169 N CB 0.994 39.535 38.487 0.090 0.000 1.041 169 N HN 0.194 nan 8.380 nan 0.000 0.510 170 A N 0.549 123.499 122.820 0.216 0.000 2.290 170 A HA 0.402 4.721 4.320 -0.000 0.000 0.310 170 A C -0.630 177.064 177.584 0.183 0.000 1.202 170 A CA -0.531 51.650 52.037 0.241 0.000 0.837 170 A CB 0.229 19.417 19.000 0.312 0.000 1.139 170 A HN 0.228 nan 8.150 nan 0.000 0.509 171 F N 6.221 126.182 119.950 0.020 0.000 2.434 171 F HA 0.354 4.880 4.527 -0.001 0.000 0.358 171 F C -1.721 173.973 175.800 -0.177 0.000 1.136 171 F CA -2.035 55.931 58.000 -0.057 0.000 1.157 171 F CB 0.763 39.757 39.000 -0.011 0.000 1.167 171 F HN 0.369 nan 8.300 nan 0.000 0.539 172 P HA 0.237 nan 4.420 nan 0.000 0.275 172 P C -0.713 176.287 177.300 -0.499 0.000 1.227 172 P CA 0.043 62.664 63.100 -0.799 0.000 0.781 172 P CB 1.663 32.552 31.700 -1.353 0.000 0.906 173 I N -1.671 118.751 120.570 -0.247 0.000 3.264 173 I HA 0.695 4.865 4.170 -0.000 0.000 0.315 173 I C -0.867 175.175 176.117 -0.126 0.000 1.154 173 I CA -1.442 59.749 61.300 -0.180 0.000 0.962 173 I CB 2.735 40.628 38.000 -0.178 0.000 1.265 173 I HN 0.159 nan 8.210 nan 0.000 0.463 174 K N 1.056 121.335 120.400 -0.201 0.000 2.509 174 K HA 0.613 4.932 4.320 -0.000 0.000 0.266 174 K C -2.005 174.427 176.600 -0.280 0.000 0.987 174 K CA -0.566 55.689 56.287 -0.055 0.000 0.868 174 K CB 2.716 35.247 32.500 0.053 0.000 1.421 174 K HN 0.423 nan 8.250 nan 0.000 0.444 175 F N 1.173 121.149 119.950 0.043 0.000 2.467 175 F HA 0.445 4.972 4.527 -0.001 0.000 0.336 175 F C 0.123 176.009 175.800 0.144 0.000 1.123 175 F CA -0.694 57.316 58.000 0.015 0.000 0.964 175 F CB 1.679 40.514 39.000 -0.276 0.000 1.136 175 F HN 0.200 nan 8.300 nan 0.000 0.447 176 R N 2.947 123.690 120.500 0.404 0.000 2.343 176 R HA 0.276 4.616 4.340 -0.000 0.000 0.320 176 R C -0.404 176.124 176.300 0.379 0.000 0.956 176 R CA -0.558 55.772 56.100 0.384 0.000 0.836 176 R CB 1.050 31.583 30.300 0.389 0.000 1.151 176 R HN 0.792 nan 8.270 nan 0.000 0.450 177 E N 3.103 123.486 120.200 0.304 0.000 2.414 177 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 177 E C -0.846 175.669 176.600 -0.142 0.000 1.000 177 E CA -0.165 56.226 56.400 -0.016 0.000 0.914 177 E CB 0.877 30.563 29.700 -0.023 0.000 0.948 177 E HN 0.355 nan 8.360 nan 0.000 0.444 178 V N 6.319 125.988 119.914 -0.408 0.000 2.284 178 V HA 0.053 4.173 4.120 -0.000 0.000 0.260 178 V C 0.219 176.173 176.094 -0.234 0.000 1.084 178 V CA -0.567 61.476 62.300 -0.428 0.000 0.894 178 V CB 0.530 31.908 31.823 -0.742 0.000 1.119 178 V HN 0.724 nan 8.190 nan 0.000 0.484 179 D N 0.000 120.339 120.400 -0.101 0.000 6.856 179 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 179 D CA 0.000 53.956 54.000 -0.072 0.000 0.868 179 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683