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 1sbf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFSWNK FVPKQPNMIL QGDAIVTSSG KLQLNKVDEN GTPKPSSLGR DATA SEQUENCE ALYSTPIHIW DKETGSVASF AASFNFTFYA PDTKRLADGL AFFLAPIDTK DATA SEQUENCE PQTHAGYLGL FNENESGDQV VAVEFDTFRN SWDPPNPHIG INVNSIRSIK DATA SEQUENCE TTSWDLANNK VAKVLITYDA STSLLVASLV YPSQRTSNIL SDVVDLKTSL DATA SEQUENCE PEWVRIGFSA ATGLDIPGES HDVLSWSFAS NLPH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.034 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 E N 0.168 120.389 120.200 0.036 0.000 2.287 2 E HA 0.607 4.958 4.350 0.000 0.000 0.274 2 E C -0.844 175.788 176.600 0.053 0.000 0.896 2 E CA 0.032 56.467 56.400 0.058 0.000 0.788 2 E CB 1.718 31.469 29.700 0.086 0.000 1.244 2 E HN 1.195 nan 8.360 nan 0.000 0.408 3 T N 0.280 114.871 114.554 0.062 0.000 2.906 3 T HA 0.755 5.105 4.350 0.000 0.000 0.295 3 T C -1.039 173.712 174.700 0.085 0.000 1.075 3 T CA -0.779 61.353 62.100 0.054 0.000 1.005 3 T CB 1.839 70.723 68.868 0.026 0.000 1.136 3 T HN 0.385 nan 8.240 nan 0.000 0.498 4 V N 0.882 120.847 119.914 0.085 0.000 3.048 4 V HA 0.870 4.990 4.120 0.000 0.000 0.303 4 V C -1.452 174.689 176.094 0.079 0.000 1.214 4 V CA 0.174 62.557 62.300 0.139 0.000 0.984 4 V CB 2.084 34.053 31.823 0.243 0.000 1.054 4 V HN 1.740 nan 8.190 nan 0.000 0.430 5 S N 4.481 120.245 115.700 0.107 0.000 2.588 5 S HA 0.965 5.435 4.470 0.000 0.000 0.269 5 S C -1.144 173.531 174.600 0.124 0.000 1.157 5 S CA -0.411 57.778 58.200 -0.018 0.000 0.824 5 S CB 1.931 65.055 63.200 -0.127 0.000 1.126 5 S HN 2.186 nan 8.310 nan 0.000 0.464 6 F N -2.404 117.444 119.950 -0.171 0.000 2.744 6 F HA 0.913 5.440 4.527 0.000 0.000 0.311 6 F C -0.901 174.678 175.800 -0.367 0.000 1.144 6 F CA -0.332 57.530 58.000 -0.229 0.000 0.938 6 F CB 0.887 39.694 39.000 -0.322 0.000 1.292 6 F HN 1.225 nan 8.300 nan 0.000 0.444 7 S N 1.372 117.075 115.700 0.004 0.000 2.543 7 S HA 0.758 5.228 4.470 0.000 0.000 0.271 7 S C -2.246 172.444 174.600 0.150 0.000 1.148 7 S CA -0.666 57.472 58.200 -0.104 0.000 0.914 7 S CB 1.289 64.462 63.200 -0.045 0.000 1.096 7 S HN 0.855 nan 8.310 nan 0.000 0.471 8 W N 0.684 122.038 121.300 0.090 0.000 3.129 8 W HA 0.536 5.196 4.660 0.000 0.000 0.333 8 W C 0.352 176.871 176.519 0.000 0.000 1.141 8 W CA -1.007 56.341 57.345 0.005 0.000 1.224 8 W CB 0.715 30.104 29.460 -0.119 0.000 1.393 8 W HN 0.957 nan 8.180 nan 0.000 0.499 9 N N 0.211 119.050 118.700 0.231 0.000 2.353 9 N HA 0.387 5.127 4.740 0.000 0.000 0.185 9 N C 0.406 176.005 175.510 0.147 0.000 1.098 9 N CA 1.394 54.541 53.050 0.161 0.000 0.872 9 N CB 0.447 39.005 38.487 0.117 0.000 0.970 9 N HN 0.622 nan 8.380 nan 0.000 0.467 10 K N -0.600 119.869 120.400 0.115 0.000 2.597 10 K HA 0.712 5.033 4.320 0.000 0.000 0.282 10 K C -1.788 174.746 176.600 -0.110 0.000 0.975 10 K CA -0.755 55.579 56.287 0.079 0.000 0.867 10 K CB 0.521 33.081 32.500 0.100 0.000 1.465 10 K HN 0.177 nan 8.250 nan 0.000 0.417 11 F N -0.223 119.802 119.950 0.126 0.000 2.403 11 F HA 0.749 5.277 4.527 0.000 0.000 0.326 11 F C 1.059 176.829 175.800 -0.050 0.000 1.081 11 F CA -0.396 57.605 58.000 0.002 0.000 1.041 11 F CB 2.029 41.075 39.000 0.078 0.000 1.234 11 F HN 0.590 nan 8.300 nan 0.000 0.503 12 V N 2.117 122.060 119.914 0.048 0.000 2.525 12 V HA 0.588 4.708 4.120 0.000 0.000 0.299 12 V C -2.738 173.367 176.094 0.018 0.000 1.034 12 V CA -2.670 59.633 62.300 0.004 0.000 0.863 12 V CB 1.552 33.334 31.823 -0.068 0.000 0.999 12 V HN 0.350 nan 8.190 nan 0.000 0.423 13 P HA 0.382 nan 4.420 nan 0.000 0.264 13 P C 0.569 177.872 177.300 0.003 0.000 1.183 13 P CA 1.497 64.610 63.100 0.022 0.000 0.763 13 P CB 0.695 32.407 31.700 0.019 0.000 0.807 14 K N 0.772 121.174 120.400 0.004 0.000 3.446 14 K HA -0.244 4.076 4.320 0.000 0.000 0.312 14 K C 0.506 177.094 176.600 -0.020 0.000 1.329 14 K CA 1.862 58.145 56.287 -0.006 0.000 0.935 14 K CB -2.920 29.575 32.500 -0.009 0.000 1.281 14 K HN 0.844 nan 8.250 nan 0.000 0.457 15 Q N -0.417 119.366 119.800 -0.029 0.000 2.286 15 Q HA 0.305 4.645 4.340 0.000 0.000 0.290 15 Q C -1.438 174.532 176.000 -0.050 0.000 1.049 15 Q CA -0.717 55.044 55.803 -0.069 0.000 0.923 15 Q CB 0.750 29.396 28.738 -0.152 0.000 1.183 15 Q HN 0.334 nan 8.270 nan 0.000 0.383 16 P HA -0.043 nan 4.420 nan 0.000 0.249 16 P C -0.225 177.037 177.300 -0.063 0.000 1.229 16 P CA 0.507 63.577 63.100 -0.050 0.000 0.788 16 P CB 0.095 31.765 31.700 -0.050 0.000 1.072 17 N N -1.126 117.534 118.700 -0.066 0.000 2.204 17 N HA 0.202 4.943 4.740 0.000 0.000 0.219 17 N C 0.274 175.770 175.510 -0.023 0.000 1.151 17 N CA -0.205 52.788 53.050 -0.094 0.000 0.867 17 N CB -0.666 37.783 38.487 -0.063 0.000 1.043 17 N HN 0.011 nan 8.380 nan 0.000 0.516 18 M N 0.297 119.931 119.600 0.057 0.000 2.395 18 M HA 0.661 5.141 4.480 0.000 0.000 0.307 18 M C -1.179 175.179 176.300 0.097 0.000 1.091 18 M CA -0.699 54.711 55.300 0.183 0.000 0.919 18 M CB 1.061 33.852 32.600 0.318 0.000 1.662 18 M HN 0.091 nan 8.290 nan 0.000 0.440 19 I N 3.761 124.393 120.570 0.103 0.000 2.377 19 I HA 0.639 4.809 4.170 0.000 0.000 0.293 19 I C -0.718 175.444 176.117 0.074 0.000 0.987 19 I CA -0.779 60.556 61.300 0.057 0.000 1.185 19 I CB 1.358 39.375 38.000 0.029 0.000 1.341 19 I HN 0.727 nan 8.210 nan 0.000 0.455 20 L N 6.866 128.118 121.223 0.048 0.000 2.329 20 L HA 0.533 4.873 4.340 0.000 0.000 0.279 20 L C -0.601 176.284 176.870 0.026 0.000 1.014 20 L CA -0.623 54.242 54.840 0.041 0.000 0.814 20 L CB 1.618 43.693 42.059 0.027 0.000 1.257 20 L HN 0.600 nan 8.230 nan 0.000 0.424 21 Q N 1.426 121.242 119.800 0.027 0.000 2.451 21 Q HA 0.744 5.084 4.340 0.000 0.000 0.281 21 Q C 0.256 176.262 176.000 0.009 0.000 1.099 21 Q CA -0.493 55.320 55.803 0.016 0.000 0.806 21 Q CB 2.622 31.372 28.738 0.019 0.000 1.419 21 Q HN 0.767 nan 8.270 nan 0.000 0.427 22 G N 1.641 110.441 108.800 -0.000 0.000 2.531 22 G HA2 -0.290 3.671 3.960 0.000 0.000 0.274 22 G HA3 -0.290 3.671 3.960 0.000 0.000 0.274 22 G C -0.269 174.628 174.900 -0.006 0.000 1.159 22 G CA 0.363 45.459 45.100 -0.006 0.000 0.969 22 G HN 0.731 nan 8.290 nan 0.000 0.554 23 D N 1.821 122.219 120.400 -0.003 0.000 2.349 23 D HA 0.460 5.100 4.640 0.000 0.000 0.214 23 D C 1.386 177.687 176.300 0.002 0.000 1.063 23 D CA 0.816 54.816 54.000 -0.001 0.000 0.847 23 D CB 0.032 40.834 40.800 0.003 0.000 0.933 23 D HN 0.883 nan 8.370 nan 0.000 0.513 24 A N 1.247 124.067 122.820 0.000 0.000 2.520 24 A HA 0.409 4.729 4.320 0.000 0.000 0.245 24 A C 0.374 177.949 177.584 -0.015 0.000 1.072 24 A CA 0.078 52.109 52.037 -0.010 0.000 0.761 24 A CB -0.362 18.633 19.000 -0.009 0.000 1.004 24 A HN 0.319 nan 8.150 nan 0.000 0.499 25 I N -0.051 120.502 120.570 -0.027 0.000 3.191 25 I HA 0.742 4.912 4.170 0.000 0.000 0.313 25 I C -0.642 175.448 176.117 -0.045 0.000 1.193 25 I CA -1.143 60.143 61.300 -0.024 0.000 0.968 25 I CB 2.187 40.181 38.000 -0.009 0.000 1.262 25 I HN 0.573 nan 8.210 nan 0.000 0.456 26 V N 2.385 122.285 119.914 -0.023 0.000 2.378 26 V HA 0.658 4.778 4.120 0.000 0.000 0.288 26 V C 0.272 176.377 176.094 0.017 0.000 1.016 26 V CA 0.416 62.709 62.300 -0.012 0.000 0.840 26 V CB 1.109 32.939 31.823 0.011 0.000 0.994 26 V HN 1.134 nan 8.190 nan 0.000 0.431 27 T N 3.244 117.812 114.554 0.022 0.000 2.813 27 T HA 0.181 4.531 4.350 0.000 0.000 0.297 27 T C 1.460 176.186 174.700 0.043 0.000 1.036 27 T CA 0.271 62.389 62.100 0.029 0.000 1.044 27 T CB 1.084 69.970 68.868 0.031 0.000 0.993 27 T HN 1.375 nan 8.240 nan 0.000 0.535 28 S N 0.579 116.299 115.700 0.033 0.000 2.442 28 S HA -0.120 4.350 4.470 0.000 0.000 0.236 28 S C 1.960 176.587 174.600 0.044 0.000 1.007 28 S CA 0.769 58.989 58.200 0.034 0.000 0.965 28 S CB -0.985 62.229 63.200 0.022 0.000 0.773 28 S HN 0.985 nan 8.310 nan 0.000 0.504 29 S N 0.579 116.308 115.700 0.048 0.000 2.607 29 S HA 0.412 4.882 4.470 0.000 0.000 0.224 29 S C 1.502 176.156 174.600 0.089 0.000 0.969 29 S CA 0.266 58.500 58.200 0.057 0.000 0.927 29 S CB -0.753 62.476 63.200 0.048 0.000 0.772 29 S HN 1.436 nan 8.310 nan 0.000 0.533 30 G N -0.155 108.711 108.800 0.111 0.000 2.147 30 G HA2 -0.034 3.926 3.960 0.000 0.000 0.244 30 G HA3 -0.034 3.926 3.960 0.000 0.000 0.244 30 G C -0.000 175.063 174.900 0.272 0.000 1.005 30 G CA 0.188 45.398 45.100 0.182 0.000 0.713 30 G HN 1.101 nan 8.290 nan 0.000 0.515 31 K N -0.333 120.174 120.400 0.179 0.000 2.182 31 K HA 0.870 5.190 4.320 0.000 0.000 0.262 31 K C -0.036 176.552 176.600 -0.020 0.000 0.957 31 K CA -0.470 55.904 56.287 0.145 0.000 0.842 31 K CB 1.671 34.228 32.500 0.096 0.000 1.099 31 K HN 1.364 nan 8.250 nan 0.000 0.438 32 L N 2.321 123.382 121.223 -0.271 0.000 2.334 32 L HA 0.244 4.584 4.340 0.000 0.000 0.286 32 L C 0.416 177.134 176.870 -0.253 0.000 1.108 32 L CA 0.055 54.570 54.840 -0.541 0.000 0.875 32 L CB 0.812 42.080 42.059 -1.319 0.000 1.246 32 L HN 0.780 nan 8.230 nan 0.000 0.439 33 Q N 4.490 124.214 119.800 -0.127 0.000 2.377 33 Q HA 0.219 4.559 4.340 0.000 0.000 0.249 33 Q C -0.030 175.954 176.000 -0.028 0.000 1.005 33 Q CA -0.303 55.475 55.803 -0.041 0.000 0.912 33 Q CB 0.947 29.684 28.738 -0.002 0.000 1.223 33 Q HN 0.933 nan 8.270 nan 0.000 0.459 34 L N 2.999 124.219 121.223 -0.005 0.000 2.240 34 L HA 0.040 4.380 4.340 0.000 0.000 0.211 34 L C 0.007 176.905 176.870 0.047 0.000 1.106 34 L CA 0.736 55.580 54.840 0.008 0.000 0.793 34 L CB 0.047 42.109 42.059 0.005 0.000 0.927 34 L HN 0.591 nan 8.230 nan 0.000 0.446 35 N N -1.039 117.712 118.700 0.083 0.000 2.240 35 N HA 0.421 5.162 4.740 0.000 0.000 0.302 35 N C -0.354 175.195 175.510 0.066 0.000 1.106 35 N CA -0.455 52.648 53.050 0.089 0.000 0.778 35 N CB 1.055 39.633 38.487 0.152 0.000 1.431 35 N HN -0.123 nan 8.380 nan 0.000 0.479 36 K N 0.317 120.746 120.400 0.048 0.000 2.326 36 K HA 0.510 4.830 4.320 0.000 0.000 0.275 36 K C -0.535 176.092 176.600 0.046 0.000 1.018 36 K CA -0.262 56.046 56.287 0.035 0.000 0.962 36 K CB 0.370 32.882 32.500 0.019 0.000 0.953 36 K HN 0.350 nan 8.250 nan 0.000 0.475 37 V N 1.648 121.586 119.914 0.040 0.000 2.760 37 V HA 0.518 4.638 4.120 0.000 0.000 0.309 37 V C 0.539 176.653 176.094 0.033 0.000 1.077 37 V CA -0.518 61.810 62.300 0.047 0.000 0.910 37 V CB 1.592 33.447 31.823 0.053 0.000 1.008 37 V HN 1.168 nan 8.190 nan 0.000 0.424 38 D N 2.309 122.732 120.400 0.039 0.000 2.300 38 D HA 0.361 5.001 4.640 0.000 0.000 0.235 38 D C 1.390 177.701 176.300 0.018 0.000 1.338 38 D CA 0.708 54.725 54.000 0.028 0.000 0.903 38 D CB 0.282 41.103 40.800 0.035 0.000 1.180 38 D HN 1.000 nan 8.370 nan 0.000 0.485 39 E N -1.543 118.665 120.200 0.012 0.000 2.038 39 E HA -0.186 4.164 4.350 0.000 0.000 0.195 39 E C 2.314 178.913 176.600 -0.003 0.000 1.000 39 E CA 2.198 58.600 56.400 0.004 0.000 0.803 39 E CB -1.785 27.917 29.700 0.004 0.000 0.750 39 E HN 1.097 nan 8.360 nan 0.000 0.448 40 N N -0.025 118.677 118.700 0.003 0.000 2.609 40 N HA 0.299 5.039 4.740 0.000 0.000 0.190 40 N C 1.845 177.342 175.510 -0.022 0.000 1.157 40 N CA 1.190 54.237 53.050 -0.005 0.000 0.918 40 N CB -0.470 38.024 38.487 0.012 0.000 0.978 40 N HN 1.495 nan 8.380 nan 0.000 0.448 41 G N -1.412 107.380 108.800 -0.014 0.000 2.149 41 G HA2 -0.160 3.800 3.960 0.000 0.000 0.235 41 G HA3 -0.160 3.800 3.960 0.000 0.000 0.235 41 G C 0.140 175.075 174.900 0.058 0.000 1.018 41 G CA 0.400 45.480 45.100 -0.033 0.000 0.728 41 G HN 0.691 nan 8.290 nan 0.000 0.508 42 T N 2.879 117.493 114.554 0.099 0.000 2.743 42 T HA 0.542 4.892 4.350 0.000 0.000 0.292 42 T C -2.014 172.756 174.700 0.118 0.000 0.972 42 T CA -0.924 61.272 62.100 0.160 0.000 0.967 42 T CB 1.992 70.932 68.868 0.120 0.000 0.926 42 T HN 0.145 nan 8.240 nan 0.000 0.459 43 P HA 0.233 nan 4.420 nan 0.000 0.265 43 P C -0.358 176.980 177.300 0.064 0.000 1.187 43 P CA -0.063 63.095 63.100 0.096 0.000 0.766 43 P CB 0.208 31.960 31.700 0.088 0.000 0.820 44 K N 4.089 124.521 120.400 0.053 0.000 2.156 44 K HA 0.517 4.837 4.320 0.000 0.000 0.271 44 K C -2.649 173.970 176.600 0.032 0.000 0.995 44 K CA -2.176 54.132 56.287 0.035 0.000 0.890 44 K CB -0.462 32.052 32.500 0.024 0.000 1.073 44 K HN 0.376 nan 8.250 nan 0.000 0.454 45 P HA 0.221 nan 4.420 nan 0.000 0.271 45 P C -0.235 177.076 177.300 0.018 0.000 1.218 45 P CA 0.232 63.346 63.100 0.023 0.000 0.780 45 P CB 1.080 32.788 31.700 0.014 0.000 0.901 46 S N -1.327 114.399 115.700 0.043 0.000 3.695 46 S HA -0.137 4.333 4.470 0.000 0.000 0.310 46 S C 0.412 174.961 174.600 -0.084 0.000 1.166 46 S CA 0.856 59.054 58.200 -0.003 0.000 0.882 46 S CB -1.744 61.413 63.200 -0.071 0.000 0.949 46 S HN 0.689 nan 8.310 nan 0.000 0.540 47 S N 0.225 115.925 115.700 0.001 0.000 2.586 47 S HA 0.741 5.211 4.470 0.000 0.000 0.274 47 S C -0.496 174.116 174.600 0.021 0.000 1.281 47 S CA -0.406 57.795 58.200 0.003 0.000 1.035 47 S CB 1.083 64.309 63.200 0.043 0.000 0.962 47 S HN 0.616 nan 8.310 nan 0.000 0.512 48 L N 4.224 125.447 121.223 0.000 0.000 2.596 48 L HA 0.740 5.080 4.340 0.000 0.000 0.265 48 L C -0.412 176.461 176.870 0.004 0.000 0.962 48 L CA 0.162 55.012 54.840 0.015 0.000 0.891 48 L CB 1.265 43.344 42.059 0.033 0.000 1.248 48 L HN 0.703 nan 8.230 nan 0.000 0.410 49 G N 4.274 113.079 108.800 0.009 0.000 2.542 49 G HA2 0.782 4.742 3.960 0.000 0.000 0.311 49 G HA3 0.782 4.742 3.960 0.000 0.000 0.311 49 G C -1.279 173.627 174.900 0.011 0.000 1.298 49 G CA -0.731 44.374 45.100 0.008 0.000 0.973 49 G HN 0.555 nan 8.290 nan 0.000 0.487 50 R N -0.040 120.476 120.500 0.026 0.000 2.837 50 R HA 0.822 5.162 4.340 0.000 0.000 0.271 50 R C -1.077 175.270 176.300 0.079 0.000 0.993 50 R CA -0.935 55.205 56.100 0.068 0.000 0.931 50 R CB 2.668 33.013 30.300 0.075 0.000 1.206 50 R HN 0.731 nan 8.270 nan 0.000 0.474 51 A N 2.196 125.086 122.820 0.118 0.000 2.459 51 A HA 0.637 4.957 4.320 0.000 0.000 0.296 51 A C -1.418 176.240 177.584 0.123 0.000 1.039 51 A CA -0.687 51.424 52.037 0.124 0.000 0.698 51 A CB 1.136 20.211 19.000 0.125 0.000 1.261 51 A HN 0.517 nan 8.150 nan 0.000 0.405 52 L N 1.647 122.956 121.223 0.143 0.000 2.386 52 L HA 0.468 4.808 4.340 0.000 0.000 0.271 52 L C -0.521 176.517 176.870 0.281 0.000 0.993 52 L CA -0.879 54.033 54.840 0.120 0.000 0.819 52 L CB 1.661 43.724 42.059 0.007 0.000 1.294 52 L HN 0.733 nan 8.230 nan 0.000 0.414 53 Y N 1.552 121.986 120.300 0.224 0.000 2.632 53 Y HA -0.046 4.504 4.550 0.000 0.000 0.329 53 Y C 1.637 177.536 175.900 -0.002 0.000 1.174 53 Y CA 0.336 58.492 58.100 0.093 0.000 1.469 53 Y CB 1.281 39.640 38.460 -0.169 0.000 1.242 53 Y HN 0.831 nan 8.280 nan 0.000 0.540 54 S N 2.444 117.911 115.700 -0.388 0.000 2.368 54 S HA -0.086 4.384 4.470 0.000 0.000 0.225 54 S C 1.101 175.480 174.600 -0.369 0.000 1.030 54 S CA 1.034 59.039 58.200 -0.325 0.000 0.999 54 S CB -1.329 61.708 63.200 -0.271 0.000 0.844 54 S HN 0.950 nan 8.310 nan 0.000 0.459 55 T N 4.237 118.410 114.554 -0.635 0.000 2.851 55 T HA 0.589 4.939 4.350 0.000 0.000 0.298 55 T C -2.648 172.010 174.700 -0.070 0.000 0.977 55 T CA -2.091 59.829 62.100 -0.299 0.000 1.126 55 T CB -0.166 68.562 68.868 -0.233 0.000 0.916 55 T HN 0.151 nan 8.240 nan 0.000 0.529 56 P HA 0.328 nan 4.420 nan 0.000 0.271 56 P C -0.564 176.952 177.300 0.360 0.000 1.216 56 P CA -0.460 62.730 63.100 0.150 0.000 0.771 56 P CB 0.605 32.365 31.700 0.100 0.000 0.864 57 I N 2.238 122.998 120.570 0.315 0.000 2.392 57 I HA 0.221 4.391 4.170 0.000 0.000 0.295 57 I C 0.741 176.932 176.117 0.123 0.000 0.985 57 I CA -0.440 61.010 61.300 0.250 0.000 1.221 57 I CB 0.399 38.475 38.000 0.126 0.000 1.366 57 I HN 0.455 nan 8.210 nan 0.000 0.467 58 H N 5.886 124.712 119.070 -0.406 0.000 2.820 58 H HA 0.268 4.824 4.556 0.000 0.000 0.278 58 H C 0.452 175.504 175.328 -0.460 0.000 1.142 58 H CA -0.474 54.941 56.048 -1.055 0.000 1.346 58 H CB 1.250 30.177 29.762 -1.392 0.000 1.438 58 H HN 0.458 nan 8.280 nan 0.000 0.473 59 I N 5.579 125.951 120.570 -0.330 0.000 3.035 59 I HA -0.013 4.157 4.170 0.000 0.000 0.271 59 I C 0.221 176.367 176.117 0.048 0.000 1.190 59 I CA 0.846 62.107 61.300 -0.065 0.000 1.472 59 I CB -0.008 38.028 38.000 0.061 0.000 1.116 59 I HN 0.626 nan 8.210 nan 0.000 0.443 60 W N 0.205 121.285 121.300 -0.366 0.000 3.161 60 W HA 0.344 5.004 4.660 0.000 0.000 0.314 60 W C -2.047 174.253 176.519 -0.366 0.000 1.245 60 W CA -0.950 56.221 57.345 -0.291 0.000 1.191 60 W CB 0.832 30.224 29.460 -0.115 0.000 1.392 60 W HN -0.227 nan 8.180 nan 0.000 0.568 61 D N 1.886 122.224 120.400 -0.103 0.000 2.453 61 D HA 0.304 4.944 4.640 0.000 0.000 0.238 61 D C 1.182 177.512 176.300 0.050 0.000 1.088 61 D CA 0.250 54.132 54.000 -0.197 0.000 0.854 61 D CB 2.040 42.773 40.800 -0.113 0.000 1.076 61 D HN 0.631 nan 8.370 nan 0.000 0.533 62 K N 2.549 122.863 120.400 -0.144 0.000 2.152 62 K HA -0.186 4.134 4.320 0.000 0.000 0.206 62 K C 1.786 178.475 176.600 0.148 0.000 1.048 62 K CA 2.269 58.662 56.287 0.176 0.000 0.933 62 K CB -1.088 31.455 32.500 0.071 0.000 0.721 62 K HN 0.615 nan 8.250 nan 0.000 0.447 63 E N -0.218 120.027 120.200 0.075 0.000 2.006 63 E HA -0.053 4.298 4.350 0.000 0.000 0.192 63 E C 2.590 179.235 176.600 0.075 0.000 0.993 63 E CA 2.272 58.715 56.400 0.071 0.000 0.808 63 E CB -1.667 28.067 29.700 0.056 0.000 0.764 63 E HN 0.759 nan 8.360 nan 0.000 0.449 64 T N -1.695 112.899 114.554 0.067 0.000 3.055 64 T HA 0.363 4.713 4.350 0.000 0.000 0.265 64 T C 2.228 176.973 174.700 0.075 0.000 1.111 64 T CA 2.030 64.165 62.100 0.059 0.000 1.118 64 T CB -0.343 68.549 68.868 0.041 0.000 0.909 64 T HN 1.541 nan 8.240 nan 0.000 0.501 65 G N -0.331 108.541 108.800 0.121 0.000 2.212 65 G HA2 0.109 4.069 3.960 0.000 0.000 0.266 65 G HA3 0.109 4.069 3.960 0.000 0.000 0.266 65 G C 0.614 175.593 174.900 0.131 0.000 0.978 65 G CA 0.850 46.036 45.100 0.143 0.000 0.632 65 G HN 1.499 nan 8.290 nan 0.000 0.537 66 S N -0.529 115.230 115.700 0.098 0.000 2.572 66 S HA 0.661 5.131 4.470 0.000 0.000 0.279 66 S C 0.226 174.897 174.600 0.118 0.000 1.341 66 S CA 0.745 58.988 58.200 0.073 0.000 1.043 66 S CB 1.055 64.273 63.200 0.029 0.000 0.887 66 S HN 1.244 nan 8.310 nan 0.000 0.516 67 V N 1.879 121.859 119.914 0.111 0.000 2.604 67 V HA 0.711 4.831 4.120 0.000 0.000 0.305 67 V C 0.581 176.764 176.094 0.149 0.000 1.043 67 V CA -0.903 61.496 62.300 0.165 0.000 0.888 67 V CB 1.190 33.114 31.823 0.168 0.000 0.995 67 V HN 1.151 nan 8.190 nan 0.000 0.429 68 A N 3.354 126.277 122.820 0.171 0.000 2.407 68 A HA 0.634 4.954 4.320 0.000 0.000 0.248 68 A C 0.451 178.211 177.584 0.294 0.000 1.082 68 A CA -0.045 52.102 52.037 0.183 0.000 0.785 68 A CB 0.280 19.397 19.000 0.195 0.000 1.020 68 A HN 0.786 nan 8.150 nan 0.000 0.489 69 S N 0.193 116.004 115.700 0.185 0.000 2.578 69 S HA 0.789 5.259 4.470 0.000 0.000 0.283 69 S C -0.596 174.103 174.600 0.165 0.000 1.195 69 S CA -0.210 58.060 58.200 0.117 0.000 1.050 69 S CB 0.692 63.868 63.200 -0.040 0.000 1.012 69 S HN 0.892 nan 8.310 nan 0.000 0.511 70 F N -1.037 118.973 119.950 0.100 0.000 2.711 70 F HA 0.914 5.441 4.527 0.000 0.000 0.313 70 F C -1.090 174.670 175.800 -0.067 0.000 1.141 70 F CA -1.491 56.475 58.000 -0.057 0.000 0.941 70 F CB 0.843 39.858 39.000 0.026 0.000 1.349 70 F HN 0.665 nan 8.300 nan 0.000 0.464 71 A N 1.091 123.947 122.820 0.060 0.000 2.488 71 A HA 0.956 5.276 4.320 0.000 0.000 0.298 71 A C -1.694 175.898 177.584 0.013 0.000 1.044 71 A CA -0.251 51.800 52.037 0.024 0.000 0.693 71 A CB 1.202 20.136 19.000 -0.110 0.000 1.272 71 A HN 2.099 nan 8.150 nan 0.000 0.402 72 A N 1.119 124.048 122.820 0.182 0.000 2.449 72 A HA 0.933 5.253 4.320 0.000 0.000 0.302 72 A C -0.173 177.495 177.584 0.141 0.000 1.048 72 A CA 0.107 52.280 52.037 0.228 0.000 0.708 72 A CB 1.432 20.592 19.000 0.267 0.000 1.274 72 A HN 2.204 nan 8.150 nan 0.000 0.410 73 S N 0.257 116.083 115.700 0.209 0.000 2.599 73 S HA 0.974 5.444 4.470 0.000 0.000 0.287 73 S C -0.687 174.182 174.600 0.449 0.000 1.105 73 S CA -0.622 57.668 58.200 0.149 0.000 0.899 73 S CB 1.400 64.610 63.200 0.017 0.000 1.100 73 S HN 1.823 nan 8.310 nan 0.000 0.482 74 F N -1.637 118.405 119.950 0.153 0.000 2.770 74 F HA 0.689 5.216 4.527 0.000 0.000 0.313 74 F C -1.757 174.114 175.800 0.118 0.000 1.154 74 F CA -1.128 56.979 58.000 0.178 0.000 0.923 74 F CB 0.568 39.678 39.000 0.184 0.000 1.301 74 F HN 0.465 nan 8.300 nan 0.000 0.449 75 N N 1.412 120.312 118.700 0.333 0.000 2.362 75 N HA 0.737 5.477 4.740 0.000 0.000 0.298 75 N C -1.381 174.340 175.510 0.352 0.000 1.048 75 N CA -0.462 52.705 53.050 0.195 0.000 0.858 75 N CB 2.059 40.628 38.487 0.137 0.000 1.218 75 N HN 0.790 nan 8.380 nan 0.000 0.488 76 F N -1.459 118.548 119.950 0.096 0.000 2.711 76 F HA 0.817 5.344 4.527 0.000 0.000 0.313 76 F C -0.720 175.163 175.800 0.138 0.000 1.141 76 F CA -0.834 57.235 58.000 0.115 0.000 0.941 76 F CB 1.531 40.604 39.000 0.122 0.000 1.349 76 F HN 0.425 nan 8.300 nan 0.000 0.464 77 T N -0.244 114.516 114.554 0.343 0.000 2.792 77 T HA 0.792 5.142 4.350 0.000 0.000 0.303 77 T C -1.511 173.490 174.700 0.502 0.000 1.310 77 T CA -0.722 61.504 62.100 0.210 0.000 1.007 77 T CB 1.898 70.792 68.868 0.044 0.000 1.335 77 T HN 1.439 nan 8.240 nan 0.000 0.504 78 F N -0.530 119.570 119.950 0.251 0.000 2.599 78 F HA 0.854 5.381 4.527 0.000 0.000 0.311 78 F C -1.600 174.282 175.800 0.136 0.000 1.076 78 F CA -1.749 56.346 58.000 0.159 0.000 0.937 78 F CB 1.443 40.505 39.000 0.103 0.000 1.282 78 F HN 0.868 nan 8.300 nan 0.000 0.460 79 Y N 1.869 122.261 120.300 0.153 0.000 2.391 79 Y HA 0.814 5.364 4.550 0.000 0.000 0.341 79 Y C -1.553 174.428 175.900 0.135 0.000 0.965 79 Y CA -1.354 56.780 58.100 0.056 0.000 1.067 79 Y CB 1.819 40.279 38.460 -0.000 0.000 1.199 79 Y HN 1.078 nan 8.280 nan 0.000 0.450 80 A N 8.186 130.555 122.820 -0.750 0.000 2.310 80 A HA 0.540 4.860 4.320 0.000 0.000 0.304 80 A C -2.426 174.667 177.584 -0.817 0.000 1.231 80 A CA -1.817 49.873 52.037 -0.578 0.000 0.799 80 A CB 0.921 19.851 19.000 -0.117 0.000 1.162 80 A HN 0.656 nan 8.150 nan 0.000 0.486 81 P HA -0.086 nan 4.420 nan 0.000 0.218 81 P C 0.025 177.239 177.300 -0.144 0.000 1.149 81 P CA 1.534 64.458 63.100 -0.294 0.000 0.817 81 P CB 0.205 31.874 31.700 -0.051 0.000 0.785 82 D N -1.028 119.293 120.400 -0.131 0.000 2.420 82 D HA 0.078 4.718 4.640 0.000 0.000 0.255 82 D C 0.873 177.137 176.300 -0.060 0.000 1.185 82 D CA -0.394 53.565 54.000 -0.068 0.000 0.904 82 D CB 0.329 41.109 40.800 -0.033 0.000 1.102 82 D HN -0.161 nan 8.370 nan 0.000 0.534 83 T N 0.146 114.666 114.554 -0.056 0.000 2.969 83 T HA -0.145 4.205 4.350 0.000 0.000 0.271 83 T C 1.682 176.368 174.700 -0.022 0.000 1.127 83 T CA 1.641 63.720 62.100 -0.035 0.000 1.102 83 T CB -0.333 68.515 68.868 -0.033 0.000 0.855 83 T HN 0.373 nan 8.240 nan 0.000 0.536 84 K N 0.395 120.784 120.400 -0.019 0.000 2.367 84 K HA 0.579 4.899 4.320 0.000 0.000 0.194 84 K C 1.522 178.127 176.600 0.008 0.000 1.027 84 K CA 0.580 56.862 56.287 -0.009 0.000 1.075 84 K CB -0.359 32.136 32.500 -0.008 0.000 0.845 84 K HN 0.752 nan 8.250 nan 0.000 0.529 85 R N 1.021 121.527 120.500 0.010 0.000 2.547 85 R HA 0.636 4.976 4.340 0.000 0.000 0.280 85 R C -0.531 175.790 176.300 0.036 0.000 1.630 85 R CA -0.528 55.595 56.100 0.038 0.000 1.470 85 R CB -0.728 29.588 30.300 0.027 0.000 1.178 85 R HN 0.322 nan 8.270 nan 0.000 0.591 86 L N 1.186 122.447 121.223 0.063 0.000 2.357 86 L HA 0.940 5.280 4.340 0.000 0.000 0.273 86 L C 0.552 177.495 176.870 0.121 0.000 1.080 86 L CA -0.794 54.072 54.840 0.043 0.000 0.803 86 L CB 1.963 44.015 42.059 -0.012 0.000 1.174 86 L HN 0.797 nan 8.230 nan 0.000 0.443 87 A N 1.582 124.440 122.820 0.063 0.000 2.585 87 A HA 0.312 4.632 4.320 0.000 0.000 0.299 87 A C -0.692 176.956 177.584 0.106 0.000 1.047 87 A CA -0.579 51.501 52.037 0.072 0.000 0.723 87 A CB 1.150 20.049 19.000 -0.169 0.000 1.275 87 A HN 0.740 nan 8.150 nan 0.000 0.408 88 D N 0.170 120.668 120.400 0.163 0.000 2.469 88 D HA 0.423 5.063 4.640 0.000 0.000 0.240 88 D C 0.881 177.295 176.300 0.191 0.000 1.087 88 D CA 1.661 55.754 54.000 0.156 0.000 0.876 88 D CB 1.453 42.307 40.800 0.091 0.000 1.160 88 D HN 1.505 nan 8.370 nan 0.000 0.497 89 G N 0.683 109.596 108.800 0.188 0.000 2.357 89 G HA2 0.213 4.173 3.960 0.000 0.000 0.289 89 G HA3 0.213 4.173 3.960 0.000 0.000 0.289 89 G C -2.181 172.574 174.900 -0.242 0.000 1.302 89 G CA -0.683 44.502 45.100 0.142 0.000 0.936 89 G HN 0.128 nan 8.290 nan 0.000 0.513 90 L N -0.232 120.940 121.223 -0.086 0.000 2.371 90 L HA 0.987 5.327 4.340 0.000 0.000 0.262 90 L C -0.042 176.889 176.870 0.102 0.000 1.006 90 L CA -0.035 54.711 54.840 -0.156 0.000 0.818 90 L CB 2.022 43.895 42.059 -0.311 0.000 1.354 90 L HN 2.044 nan 8.230 nan 0.000 0.415 91 A N 2.880 125.761 122.820 0.101 0.000 2.515 91 A HA 0.671 4.991 4.320 0.000 0.000 0.298 91 A C -1.881 175.891 177.584 0.314 0.000 1.059 91 A CA -0.406 51.756 52.037 0.209 0.000 0.698 91 A CB 1.186 20.225 19.000 0.065 0.000 1.289 91 A HN 0.619 nan 8.150 nan 0.000 0.404 92 F N 2.999 123.086 119.950 0.228 0.000 2.420 92 F HA 0.777 5.304 4.527 0.000 0.000 0.342 92 F C -0.771 175.130 175.800 0.168 0.000 1.113 92 F CA -1.094 56.935 58.000 0.049 0.000 1.059 92 F CB 0.858 39.933 39.000 0.125 0.000 1.128 92 F HN 0.645 nan 8.300 nan 0.000 0.475 93 F N 4.326 123.602 119.950 -1.123 0.000 2.745 93 F HA 0.812 5.339 4.527 0.000 0.000 0.316 93 F C -2.580 172.780 175.800 -0.734 0.000 1.155 93 F CA -1.891 55.703 58.000 -0.677 0.000 0.937 93 F CB 0.931 39.711 39.000 -0.367 0.000 1.361 93 F HN 0.199 nan 8.300 nan 0.000 0.472 94 L N 1.953 122.965 121.223 -0.351 0.000 2.385 94 L HA 0.976 5.316 4.340 0.000 0.000 0.273 94 L C -0.246 176.613 176.870 -0.017 0.000 0.990 94 L CA -0.571 54.077 54.840 -0.320 0.000 0.821 94 L CB 1.296 43.218 42.059 -0.227 0.000 1.279 94 L HN 1.175 nan 8.230 nan 0.000 0.412 95 A N 2.924 125.715 122.820 -0.049 0.000 2.568 95 A HA 1.008 5.329 4.320 0.000 0.000 0.291 95 A C -2.987 174.616 177.584 0.032 0.000 1.159 95 A CA -1.499 50.578 52.037 0.066 0.000 0.679 95 A CB 1.453 20.582 19.000 0.216 0.000 1.285 95 A HN 0.399 nan 8.150 nan 0.000 0.428 96 P HA 0.208 nan 4.420 nan 0.000 0.271 96 P C 0.877 178.194 177.300 0.029 0.000 1.218 96 P CA -0.288 62.842 63.100 0.050 0.000 0.780 96 P CB 0.295 32.024 31.700 0.049 0.000 0.901 97 I N 2.447 123.034 120.570 0.027 0.000 2.147 97 I HA -0.272 3.898 4.170 0.000 0.000 0.245 97 I C 1.521 177.630 176.117 -0.013 0.000 1.059 97 I CA 1.901 63.201 61.300 0.000 0.000 1.320 97 I CB -1.265 36.724 38.000 -0.018 0.000 1.021 97 I HN 0.497 nan 8.210 nan 0.000 0.415 98 D N -0.763 119.632 120.400 -0.009 0.000 2.352 98 D HA -0.039 4.601 4.640 0.000 0.000 0.236 98 D C 0.844 177.143 176.300 -0.002 0.000 1.148 98 D CA -0.027 53.966 54.000 -0.012 0.000 0.844 98 D CB -1.002 39.787 40.800 -0.018 0.000 0.933 98 D HN 0.193 nan 8.370 nan 0.000 0.507 99 T N 0.831 115.392 114.554 0.012 0.000 2.905 99 T HA 0.027 4.377 4.350 0.000 0.000 0.299 99 T C 0.016 174.725 174.700 0.015 0.000 1.024 99 T CA 0.168 62.283 62.100 0.024 0.000 1.151 99 T CB 0.353 69.270 68.868 0.082 0.000 0.987 99 T HN 0.076 nan 8.240 nan 0.000 0.535 100 K N 5.186 125.580 120.400 -0.010 0.000 2.340 100 K HA 0.477 4.797 4.320 0.000 0.000 0.244 100 K C -2.831 173.741 176.600 -0.046 0.000 0.973 100 K CA -2.339 53.937 56.287 -0.019 0.000 0.828 100 K CB 1.532 34.020 32.500 -0.020 0.000 1.226 100 K HN 0.332 nan 8.250 nan 0.000 0.437 101 P HA 0.083 nan 4.420 nan 0.000 0.271 101 P C -0.356 176.906 177.300 -0.064 0.000 1.216 101 P CA 0.007 63.069 63.100 -0.062 0.000 0.771 101 P CB 0.705 32.385 31.700 -0.033 0.000 0.864 102 Q N 0.790 120.532 119.800 -0.096 0.000 2.915 102 Q HA 0.325 4.665 4.340 0.000 0.000 0.186 102 Q C 0.202 176.196 176.000 -0.010 0.000 1.106 102 Q CA -0.221 55.535 55.803 -0.077 0.000 0.700 102 Q CB -0.765 27.891 28.738 -0.136 0.000 4.029 102 Q HN 0.290 nan 8.270 nan 0.000 0.362 103 T N 2.193 116.740 114.554 -0.011 0.000 2.926 103 T HA 0.135 4.485 4.350 0.000 0.000 0.307 103 T C 0.397 175.194 174.700 0.161 0.000 1.059 103 T CA -0.241 61.901 62.100 0.070 0.000 1.122 103 T CB 0.048 68.898 68.868 -0.030 0.000 0.972 103 T HN 0.437 nan 8.240 nan 0.000 0.545 104 H N 0.909 120.048 119.070 0.115 0.000 2.683 104 H HA 0.706 5.262 4.556 0.000 0.000 0.276 104 H C 1.086 176.490 175.328 0.127 0.000 1.564 104 H CA -0.344 55.760 56.048 0.093 0.000 1.590 104 H CB -0.442 29.349 29.762 0.048 0.000 1.692 104 H HN 0.790 nan 8.280 nan 0.000 0.871 105 A N -0.632 122.252 122.820 0.107 0.000 5.481 105 A HA -0.336 3.984 4.320 0.000 0.000 0.318 105 A C 2.069 179.668 177.584 0.024 0.000 1.837 105 A CA 2.557 54.602 52.037 0.013 0.000 0.717 105 A CB -2.253 16.676 19.000 -0.118 0.000 1.349 105 A HN 1.377 nan 8.150 nan 0.000 0.388 106 G N -3.154 105.633 108.800 -0.021 0.000 2.527 106 G HA2 0.018 3.978 3.960 0.000 0.000 0.219 106 G HA3 0.018 3.978 3.960 0.000 0.000 0.219 106 G C 0.929 175.856 174.900 0.044 0.000 1.117 106 G CA 1.827 46.957 45.100 0.050 0.000 0.759 106 G HN 0.711 nan 8.290 nan 0.000 0.556 107 Y N -0.481 119.923 120.300 0.172 0.000 2.490 107 Y HA 0.341 4.891 4.550 0.000 0.000 0.281 107 Y C 1.643 177.589 175.900 0.078 0.000 1.174 107 Y CA -0.692 57.489 58.100 0.135 0.000 1.295 107 Y CB 0.075 38.575 38.460 0.066 0.000 1.062 107 Y HN 0.018 nan 8.280 nan 0.000 0.522 108 L N -0.301 121.010 121.223 0.147 0.000 4.137 108 L HA -0.368 3.972 4.340 0.000 0.000 0.421 108 L C 1.469 178.298 176.870 -0.068 0.000 1.162 108 L CA 0.781 55.641 54.840 0.034 0.000 0.978 108 L CB -1.958 40.114 42.059 0.022 0.000 1.957 108 L HN 0.512 nan 8.230 nan 0.000 0.978 109 G N -1.228 107.561 108.800 -0.019 0.000 2.189 109 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 109 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 109 G C 0.674 175.410 174.900 -0.273 0.000 0.975 109 G CA 0.697 45.739 45.100 -0.097 0.000 0.644 109 G HN 0.434 nan 8.290 nan 0.000 0.537 110 L N -2.206 118.788 121.223 -0.382 0.000 2.362 110 L HA 0.490 4.830 4.340 0.000 0.000 0.204 110 L C 1.357 177.753 176.870 -0.790 0.000 1.060 110 L CA 0.348 54.719 54.840 -0.781 0.000 0.827 110 L CB -0.038 41.316 42.059 -1.174 0.000 1.027 110 L HN 0.157 nan 8.230 nan 0.000 0.474 111 F N -1.106 118.781 119.950 -0.105 0.000 2.746 111 F HA 0.468 4.995 4.527 0.000 0.000 0.378 111 F C -0.096 175.501 175.800 -0.337 0.000 1.165 111 F CA -1.055 56.849 58.000 -0.160 0.000 1.089 111 F CB 0.719 39.659 39.000 -0.100 0.000 1.439 111 F HN -0.204 nan 8.300 nan 0.000 0.516 112 N N -0.630 117.891 118.700 -0.298 0.000 2.264 112 N HA 0.382 5.122 4.740 0.000 0.000 0.288 112 N C -1.107 173.933 175.510 -0.783 0.000 1.094 112 N CA -0.542 52.150 53.050 -0.598 0.000 0.817 112 N CB 1.817 40.148 38.487 -0.261 0.000 1.604 112 N HN 0.665 nan 8.380 nan 0.000 0.473 113 E N 0.485 120.170 120.200 -0.858 0.000 2.384 113 E HA 0.152 4.502 4.350 0.000 0.000 0.266 113 E C 0.484 176.982 176.600 -0.170 0.000 1.012 113 E CA -0.236 55.950 56.400 -0.356 0.000 0.901 113 E CB -0.262 29.413 29.700 -0.042 0.000 0.967 113 E HN 0.626 nan 8.360 nan 0.000 0.435 114 N N 0.470 119.117 118.700 -0.089 0.000 2.925 114 N HA -0.147 4.593 4.740 0.000 0.000 0.244 114 N C -0.617 174.852 175.510 -0.069 0.000 1.000 114 N CA 1.479 54.496 53.050 -0.055 0.000 0.895 114 N CB -1.107 37.360 38.487 -0.034 0.000 1.119 114 N HN 0.829 nan 8.380 nan 0.000 0.569 115 E N -0.285 119.855 120.200 -0.100 0.000 2.293 115 E HA 0.636 4.986 4.350 0.000 0.000 0.270 115 E C -0.157 176.397 176.600 -0.076 0.000 0.879 115 E CA -0.228 56.125 56.400 -0.079 0.000 0.756 115 E CB 1.364 31.014 29.700 -0.083 0.000 1.208 115 E HN 0.283 nan 8.360 nan 0.000 0.428 116 S N 1.074 116.743 115.700 -0.050 0.000 2.549 116 S HA 0.439 4.909 4.470 0.000 0.000 0.279 116 S C 0.581 175.179 174.600 -0.004 0.000 1.321 116 S CA -0.061 58.112 58.200 -0.044 0.000 1.054 116 S CB 0.487 63.669 63.200 -0.030 0.000 0.899 116 S HN 0.504 nan 8.310 nan 0.000 0.497 117 G N 1.485 110.298 108.800 0.021 0.000 2.491 117 G HA2 0.482 4.442 3.960 0.000 0.000 0.242 117 G HA3 0.482 4.442 3.960 0.000 0.000 0.242 117 G C 0.381 175.364 174.900 0.138 0.000 1.266 117 G CA 0.348 45.559 45.100 0.184 0.000 0.844 117 G HN 1.084 nan 8.290 nan 0.000 0.571 118 D N 0.620 121.091 120.400 0.118 0.000 2.174 118 D HA 0.216 4.856 4.640 0.000 0.000 0.245 118 D C 0.850 177.208 176.300 0.097 0.000 1.301 118 D CA 0.629 54.669 54.000 0.067 0.000 0.959 118 D CB -0.090 40.722 40.800 0.019 0.000 1.231 118 D HN 0.648 nan 8.370 nan 0.000 0.535 119 Q N -0.751 119.098 119.800 0.081 0.000 2.566 119 Q HA 0.482 4.822 4.340 0.000 0.000 0.221 119 Q C -1.117 174.944 176.000 0.100 0.000 1.195 119 Q CA -0.303 55.558 55.803 0.097 0.000 0.967 119 Q CB 0.770 29.567 28.738 0.098 0.000 1.337 119 Q HN 0.293 nan 8.270 nan 0.000 0.553 120 V N 2.652 122.646 119.914 0.133 0.000 2.444 120 V HA 0.356 4.476 4.120 0.000 0.000 0.294 120 V C -0.237 175.962 176.094 0.175 0.000 1.022 120 V CA -0.851 61.518 62.300 0.114 0.000 0.850 120 V CB 1.930 33.721 31.823 -0.052 0.000 0.992 120 V HN 0.382 nan 8.190 nan 0.000 0.426 121 V N 4.172 124.171 119.914 0.140 0.000 2.435 121 V HA 0.921 5.041 4.120 0.000 0.000 0.290 121 V C 0.298 176.495 176.094 0.171 0.000 1.030 121 V CA -0.164 62.225 62.300 0.149 0.000 0.881 121 V CB 1.557 33.444 31.823 0.105 0.000 0.983 121 V HN 1.043 nan 8.190 nan 0.000 0.445 122 A N 4.198 127.133 122.820 0.192 0.000 2.556 122 A HA 0.905 5.225 4.320 0.000 0.000 0.294 122 A C -1.332 176.363 177.584 0.184 0.000 1.091 122 A CA -0.590 51.566 52.037 0.198 0.000 0.704 122 A CB 2.186 21.278 19.000 0.153 0.000 1.300 122 A HN 0.590 nan 8.150 nan 0.000 0.406 123 V N 2.139 122.182 119.914 0.216 0.000 2.378 123 V HA 0.432 4.552 4.120 0.000 0.000 0.288 123 V C -0.025 176.019 176.094 -0.083 0.000 1.016 123 V CA -0.351 61.999 62.300 0.083 0.000 0.840 123 V CB 1.102 33.027 31.823 0.171 0.000 0.994 123 V HN 1.017 nan 8.190 nan 0.000 0.431 124 E N 4.301 124.348 120.200 -0.255 0.000 2.222 124 E HA 0.646 4.996 4.350 0.000 0.000 0.272 124 E C -1.614 174.524 176.600 -0.771 0.000 0.982 124 E CA -0.701 55.523 56.400 -0.293 0.000 0.842 124 E CB 1.762 31.427 29.700 -0.059 0.000 1.144 124 E HN 0.418 nan 8.360 nan 0.000 0.397 125 F N 1.708 121.604 119.950 -0.090 0.000 2.443 125 F HA 0.235 4.762 4.527 0.000 0.000 0.369 125 F C -0.487 175.351 175.800 0.064 0.000 1.090 125 F CA -0.960 56.910 58.000 -0.217 0.000 1.129 125 F CB 1.315 40.017 39.000 -0.498 0.000 1.367 125 F HN 0.436 nan 8.300 nan 0.000 0.465 126 D N 1.526 121.968 120.400 0.070 0.000 2.329 126 D HA 0.198 4.838 4.640 0.000 0.000 0.232 126 D C 0.929 177.266 176.300 0.060 0.000 1.088 126 D CA -0.199 53.772 54.000 -0.048 0.000 0.835 126 D CB 1.613 42.152 40.800 -0.435 0.000 1.078 126 D HN 0.532 nan 8.370 nan 0.000 0.495 127 T N 0.800 115.455 114.554 0.168 0.000 3.044 127 T HA 0.185 4.535 4.350 0.000 0.000 0.250 127 T C 0.483 175.271 174.700 0.148 0.000 1.081 127 T CA -0.255 61.910 62.100 0.108 0.000 1.040 127 T CB -0.065 68.814 68.868 0.019 0.000 0.962 127 T HN 0.236 nan 8.240 nan 0.000 0.506 128 F N 2.370 122.333 119.950 0.022 0.000 2.493 128 F HA 0.640 5.167 4.527 0.000 0.000 0.329 128 F C 0.270 176.057 175.800 -0.022 0.000 1.126 128 F CA -1.357 56.638 58.000 -0.008 0.000 0.937 128 F CB 1.205 40.191 39.000 -0.023 0.000 1.146 128 F HN 0.076 nan 8.300 nan 0.000 0.442 129 R N 4.005 123.961 120.500 -0.905 0.000 2.345 129 R HA 0.353 4.693 4.340 0.000 0.000 0.331 129 R C -0.880 175.018 176.300 -0.670 0.000 1.067 129 R CA -0.182 55.541 56.100 -0.629 0.000 0.962 129 R CB -1.391 28.590 30.300 -0.532 0.000 0.987 129 R HN 0.850 nan 8.270 nan 0.000 0.451 130 N N 0.025 118.364 118.700 -0.602 0.000 2.491 130 N HA 0.224 4.964 4.740 0.000 0.000 0.279 130 N C 1.336 176.324 175.510 -0.871 0.000 1.236 130 N CA 0.028 52.561 53.050 -0.862 0.000 0.982 130 N CB 1.310 38.788 38.487 -1.682 0.000 1.194 130 N HN 0.474 nan 8.380 nan 0.000 0.582 131 S N -0.567 114.686 115.700 -0.746 0.000 2.383 131 S HA -0.191 4.279 4.470 0.000 0.000 0.229 131 S C 1.371 175.836 174.600 -0.225 0.000 1.030 131 S CA 1.390 59.393 58.200 -0.328 0.000 1.002 131 S CB -0.713 62.433 63.200 -0.090 0.000 0.829 131 S HN 0.833 nan 8.310 nan 0.000 0.467 132 W N 1.854 123.132 121.300 -0.036 0.000 3.047 132 W HA 0.454 5.114 4.660 0.000 0.000 0.250 132 W C -0.330 176.154 176.519 -0.058 0.000 1.314 132 W CA -0.619 56.701 57.345 -0.042 0.000 1.540 132 W CB -0.419 29.018 29.460 -0.037 0.000 1.127 132 W HN -0.075 nan 8.180 nan 0.000 0.679 133 D N 2.187 122.390 120.400 -0.329 0.000 2.294 133 D HA 0.219 4.859 4.640 0.000 0.000 0.250 133 D C -1.768 174.392 176.300 -0.233 0.000 1.058 133 D CA -1.286 52.569 54.000 -0.240 0.000 0.950 133 D CB 1.130 41.756 40.800 -0.290 0.000 1.158 133 D HN -0.133 nan 8.370 nan 0.000 0.453 134 P HA 0.359 nan 4.420 nan 0.000 0.279 134 P C -2.724 174.446 177.300 -0.217 0.000 1.276 134 P CA -1.351 61.599 63.100 -0.250 0.000 0.801 134 P CB -0.266 31.262 31.700 -0.287 0.000 1.127 135 P HA 0.175 nan 4.420 nan 0.000 0.279 135 P C -0.495 176.783 177.300 -0.038 0.000 1.239 135 P CA 0.264 63.304 63.100 -0.100 0.000 0.789 135 P CB 0.208 31.862 31.700 -0.078 0.000 0.933 136 N N -0.765 117.927 118.700 -0.014 0.000 5.219 136 N HA -0.081 4.659 4.740 0.000 0.000 0.370 136 N C -2.873 172.767 175.510 0.218 0.000 1.619 136 N CA -0.526 52.556 53.050 0.055 0.000 2.632 136 N CB -2.036 36.483 38.487 0.053 0.000 0.520 136 N HN 0.276 nan 8.380 nan 0.000 0.698 137 P HA 0.107 nan 4.420 nan 0.000 0.265 137 P C -0.330 177.221 177.300 0.419 0.000 1.193 137 P CA 0.803 64.032 63.100 0.215 0.000 0.765 137 P CB 0.216 31.891 31.700 -0.042 0.000 0.823 138 H N 1.521 120.836 119.070 0.408 0.000 2.977 138 H HA 0.574 5.130 4.556 0.000 0.000 0.350 138 H C -0.999 174.513 175.328 0.308 0.000 1.238 138 H CA -1.112 55.139 56.048 0.339 0.000 1.124 138 H CB 0.906 30.772 29.762 0.173 0.000 1.866 138 H HN 0.164 nan 8.280 nan 0.000 0.550 139 I N 0.599 121.300 120.570 0.219 0.000 2.441 139 I HA 0.582 4.753 4.170 0.000 0.000 0.295 139 I C 0.360 176.476 176.117 -0.001 0.000 0.994 139 I CA -0.579 60.663 61.300 -0.098 0.000 1.144 139 I CB 1.999 39.923 38.000 -0.127 0.000 1.314 139 I HN 0.804 nan 8.210 nan 0.000 0.445 140 G N 5.767 114.503 108.800 -0.108 0.000 2.694 140 G HA2 0.726 4.686 3.960 0.000 0.000 0.290 140 G HA3 0.726 4.686 3.960 0.000 0.000 0.290 140 G C -1.226 173.669 174.900 -0.008 0.000 1.386 140 G CA -0.540 44.580 45.100 0.033 0.000 0.872 140 G HN 0.442 nan 8.290 nan 0.000 0.475 141 I N 1.509 122.106 120.570 0.044 0.000 2.359 141 I HA 0.246 4.416 4.170 0.000 0.000 0.284 141 I C -0.606 175.554 176.117 0.071 0.000 1.018 141 I CA -0.524 60.813 61.300 0.061 0.000 1.173 141 I CB 1.230 39.270 38.000 0.066 0.000 1.326 141 I HN 0.365 nan 8.210 nan 0.000 0.462 142 N N 5.695 124.451 118.700 0.094 0.000 2.408 142 N HA 0.444 5.184 4.740 0.000 0.000 0.280 142 N C -0.879 174.701 175.510 0.117 0.000 1.002 142 N CA -0.616 52.490 53.050 0.092 0.000 0.907 142 N CB 2.815 41.396 38.487 0.157 0.000 1.161 142 N HN 0.201 nan 8.380 nan 0.000 0.488 143 V N 2.938 122.887 119.914 0.058 0.000 2.276 143 V HA 0.219 4.339 4.120 0.000 0.000 0.268 143 V C 0.211 176.328 176.094 0.038 0.000 1.032 143 V CA -0.534 61.805 62.300 0.066 0.000 0.810 143 V CB -0.306 31.540 31.823 0.038 0.000 1.060 143 V HN 0.904 nan 8.190 nan 0.000 0.446 144 N N 1.255 120.036 118.700 0.134 0.000 2.909 144 N HA -0.185 4.555 4.740 0.000 0.000 0.242 144 N C 0.222 175.593 175.510 -0.233 0.000 0.975 144 N CA 1.045 54.162 53.050 0.112 0.000 0.921 144 N CB -0.465 38.055 38.487 0.056 0.000 1.112 144 N HN 0.669 nan 8.380 nan 0.000 0.581 145 S N -0.889 114.478 115.700 -0.555 0.000 2.537 145 S HA 0.425 4.895 4.470 0.000 0.000 0.270 145 S C 0.112 174.059 174.600 -1.089 0.000 1.142 145 S CA -0.871 56.777 58.200 -0.920 0.000 0.870 145 S CB 1.597 64.528 63.200 -0.448 0.000 1.112 145 S HN 0.178 nan 8.310 nan 0.000 0.466 146 I N 2.587 122.417 120.570 -1.234 0.000 3.291 146 I HA 0.108 4.279 4.170 0.000 0.000 0.279 146 I C 1.254 177.050 176.117 -0.535 0.000 1.294 146 I CA 0.596 61.476 61.300 -0.701 0.000 1.428 146 I CB -0.784 36.865 38.000 -0.586 0.000 1.070 146 I HN 0.800 nan 8.210 nan 0.000 0.478 147 R N 1.401 121.598 120.500 -0.505 0.000 2.408 147 R HA 0.397 4.737 4.340 0.000 0.000 0.308 147 R C 0.353 176.599 176.300 -0.089 0.000 1.210 147 R CA -0.242 55.715 56.100 -0.238 0.000 1.115 147 R CB -1.119 29.062 30.300 -0.198 0.000 1.127 147 R HN 0.362 nan 8.270 nan 0.000 0.523 148 S N 1.634 117.345 115.700 0.019 0.000 2.558 148 S HA 0.011 4.481 4.470 0.000 0.000 0.293 148 S C 1.764 176.377 174.600 0.021 0.000 1.292 148 S CA 0.398 58.621 58.200 0.039 0.000 1.063 148 S CB 0.232 63.496 63.200 0.107 0.000 0.831 148 S HN 0.770 nan 8.310 nan 0.000 0.499 149 I N -0.359 120.221 120.570 0.016 0.000 2.676 149 I HA 0.208 4.378 4.170 0.000 0.000 0.259 149 I C 0.595 176.726 176.117 0.023 0.000 1.194 149 I CA 0.780 62.088 61.300 0.014 0.000 1.473 149 I CB -0.082 37.927 38.000 0.014 0.000 1.096 149 I HN 0.477 nan 8.210 nan 0.000 0.443 150 K N 0.733 121.154 120.400 0.035 0.000 2.578 150 K HA 0.505 4.825 4.320 0.000 0.000 0.269 150 K C -0.754 175.878 176.600 0.052 0.000 0.941 150 K CA -0.099 56.210 56.287 0.036 0.000 0.847 150 K CB 1.666 34.185 32.500 0.033 0.000 1.397 150 K HN 0.253 nan 8.250 nan 0.000 0.422 151 T N -1.226 113.358 114.554 0.050 0.000 2.841 151 T HA 0.745 5.095 4.350 0.000 0.000 0.296 151 T C -1.009 173.740 174.700 0.081 0.000 1.166 151 T CA -0.636 61.512 62.100 0.080 0.000 1.007 151 T CB 2.001 70.906 68.868 0.060 0.000 1.253 151 T HN 0.528 nan 8.240 nan 0.000 0.511 152 T N 0.631 115.264 114.554 0.133 0.000 2.886 152 T HA 0.567 4.917 4.350 0.000 0.000 0.330 152 T C -0.885 173.950 174.700 0.225 0.000 1.488 152 T CA -0.479 61.706 62.100 0.141 0.000 1.054 152 T CB 1.355 70.291 68.868 0.114 0.000 1.348 152 T HN 1.183 nan 8.240 nan 0.000 0.489 153 S N 2.164 117.988 115.700 0.206 0.000 2.549 153 S HA 0.402 4.873 4.470 0.000 0.000 0.283 153 S C -0.815 174.000 174.600 0.358 0.000 1.320 153 S CA -0.650 57.704 58.200 0.257 0.000 1.058 153 S CB 0.275 63.580 63.200 0.174 0.000 0.882 153 S HN 0.641 nan 8.310 nan 0.000 0.498 154 W N 3.400 124.812 121.300 0.187 0.000 2.336 154 W HA 0.372 5.032 4.660 0.000 0.000 0.315 154 W C -1.483 175.170 176.519 0.223 0.000 1.016 154 W CA -1.722 55.763 57.345 0.233 0.000 1.318 154 W CB 0.399 30.029 29.460 0.282 0.000 1.247 154 W HN 0.624 nan 8.180 nan 0.000 0.414 155 D N 7.756 128.436 120.400 0.466 0.000 2.498 155 D HA 0.019 4.659 4.640 0.000 0.000 0.229 155 D C 0.694 177.073 176.300 0.132 0.000 1.188 155 D CA 0.299 54.425 54.000 0.210 0.000 1.028 155 D CB -0.026 40.893 40.800 0.198 0.000 1.087 155 D HN 0.508 nan 8.370 nan 0.000 0.510 156 L N -1.442 119.595 121.223 -0.310 0.000 2.468 156 L HA 0.786 5.126 4.340 0.000 0.000 0.254 156 L C -0.341 176.334 176.870 -0.324 0.000 1.171 156 L CA -0.801 53.807 54.840 -0.387 0.000 0.809 156 L CB 1.213 42.635 42.059 -1.060 0.000 1.155 156 L HN 0.091 nan 8.230 nan 0.000 0.473 157 A N 1.626 124.214 122.820 -0.387 0.000 2.442 157 A HA 0.372 4.692 4.320 0.000 0.000 0.284 157 A C -0.738 176.548 177.584 -0.495 0.000 1.058 157 A CA -0.617 51.144 52.037 -0.460 0.000 0.738 157 A CB 0.930 19.513 19.000 -0.696 0.000 1.242 157 A HN 0.823 nan 8.150 nan 0.000 0.421 158 N N 2.392 120.854 118.700 -0.396 0.000 2.353 158 N HA -0.009 4.731 4.740 0.000 0.000 0.248 158 N C 0.972 176.212 175.510 -0.451 0.000 1.240 158 N CA 1.466 54.180 53.050 -0.560 0.000 0.862 158 N CB 0.074 38.429 38.487 -0.220 0.000 1.086 158 N HN 0.664 nan 8.380 nan 0.000 0.453 159 N N -0.634 117.779 118.700 -0.479 0.000 2.853 159 N HA -0.219 4.521 4.740 0.000 0.000 0.239 159 N C -1.022 174.381 175.510 -0.179 0.000 0.967 159 N CA 1.192 54.114 53.050 -0.213 0.000 0.973 159 N CB -0.454 38.008 38.487 -0.041 0.000 1.104 159 N HN 0.623 nan 8.380 nan 0.000 0.602 160 K N 0.925 121.190 120.400 -0.224 0.000 2.098 160 K HA 0.429 4.750 4.320 0.000 0.000 0.261 160 K C 0.308 176.924 176.600 0.027 0.000 0.987 160 K CA -0.552 55.690 56.287 -0.076 0.000 0.916 160 K CB 1.464 33.912 32.500 -0.087 0.000 1.039 160 K HN -0.164 nan 8.250 nan 0.000 0.455 161 V N 1.811 121.752 119.914 0.045 0.000 2.488 161 V HA 0.209 4.329 4.120 0.000 0.000 0.277 161 V C 0.347 176.379 176.094 -0.104 0.000 1.046 161 V CA -0.595 61.686 62.300 -0.031 0.000 0.986 161 V CB 0.836 32.650 31.823 -0.015 0.000 0.989 161 V HN 0.813 nan 8.190 nan 0.000 0.475 162 A N 4.515 127.068 122.820 -0.446 0.000 2.305 162 A HA 0.786 5.106 4.320 0.000 0.000 0.322 162 A C 0.259 177.545 177.584 -0.497 0.000 1.187 162 A CA -0.548 51.010 52.037 -0.799 0.000 0.825 162 A CB 0.778 19.014 19.000 -1.273 0.000 1.164 162 A HN 0.982 nan 8.150 nan 0.000 0.498 163 K N 1.814 121.985 120.400 -0.381 0.000 2.281 163 K HA 0.621 4.941 4.320 0.000 0.000 0.272 163 K C -0.802 175.604 176.600 -0.323 0.000 1.048 163 K CA -0.434 55.695 56.287 -0.264 0.000 0.898 163 K CB 0.969 33.378 32.500 -0.151 0.000 1.128 163 K HN 0.787 nan 8.250 nan 0.000 0.460 164 V N 2.325 121.963 119.914 -0.460 0.000 2.547 164 V HA 0.692 4.812 4.120 0.000 0.000 0.299 164 V C -0.775 175.065 176.094 -0.424 0.000 1.040 164 V CA -0.933 61.038 62.300 -0.549 0.000 0.913 164 V CB 1.537 32.771 31.823 -0.982 0.000 0.992 164 V HN 0.818 nan 8.190 nan 0.000 0.449 165 L N 5.845 126.931 121.223 -0.227 0.000 2.439 165 L HA 0.676 5.016 4.340 0.000 0.000 0.270 165 L C -1.063 175.783 176.870 -0.040 0.000 0.972 165 L CA 0.191 54.960 54.840 -0.119 0.000 0.836 165 L CB 1.488 43.497 42.059 -0.083 0.000 1.255 165 L HN 0.559 nan 8.230 nan 0.000 0.404 166 I N 3.934 124.506 120.570 0.003 0.000 2.433 166 I HA 0.689 4.859 4.170 0.000 0.000 0.292 166 I C -0.287 175.871 176.117 0.067 0.000 1.001 166 I CA -0.343 61.002 61.300 0.075 0.000 1.119 166 I CB 2.269 40.351 38.000 0.137 0.000 1.289 166 I HN 0.717 nan 8.210 nan 0.000 0.438 167 T N 1.905 116.468 114.554 0.014 0.000 2.909 167 T HA 0.536 4.886 4.350 0.000 0.000 0.299 167 T C -1.347 173.241 174.700 -0.186 0.000 1.073 167 T CA -0.791 61.244 62.100 -0.108 0.000 0.999 167 T CB 1.769 70.572 68.868 -0.109 0.000 1.098 167 T HN 0.411 nan 8.240 nan 0.000 0.477 168 Y N 1.985 121.918 120.300 -0.611 0.000 2.329 168 Y HA 0.519 5.069 4.550 0.000 0.000 0.328 168 Y C -1.286 174.362 175.900 -0.420 0.000 0.992 168 Y CA -1.092 56.624 58.100 -0.640 0.000 1.151 168 Y CB 1.647 39.363 38.460 -1.239 0.000 1.150 168 Y HN 0.872 nan 8.280 nan 0.000 0.450 169 D N 4.828 124.695 120.400 -0.888 0.000 2.454 169 D HA 0.370 5.010 4.640 0.000 0.000 0.225 169 D C 0.818 176.696 176.300 -0.703 0.000 1.081 169 D CA 0.273 53.915 54.000 -0.597 0.000 0.864 169 D CB 1.458 42.041 40.800 -0.362 0.000 1.040 169 D HN 0.724 nan 8.370 nan 0.000 0.517 170 A N 3.153 125.718 122.820 -0.426 0.000 1.958 170 A HA -0.239 4.082 4.320 0.000 0.000 0.221 170 A C 2.188 179.668 177.584 -0.174 0.000 1.178 170 A CA 2.288 54.210 52.037 -0.191 0.000 0.642 170 A CB -0.725 18.294 19.000 0.031 0.000 0.816 170 A HN 0.642 nan 8.150 nan 0.000 0.453 171 S N -0.572 115.027 115.700 -0.169 0.000 2.400 171 S HA -0.149 4.321 4.470 0.000 0.000 0.232 171 S C 1.595 176.116 174.600 -0.133 0.000 1.025 171 S CA 2.113 60.241 58.200 -0.120 0.000 0.993 171 S CB -0.858 62.279 63.200 -0.105 0.000 0.808 171 S HN 0.945 nan 8.310 nan 0.000 0.478 172 T N -3.213 111.223 114.554 -0.196 0.000 3.084 172 T HA 0.409 4.759 4.350 0.000 0.000 0.270 172 T C 0.586 175.176 174.700 -0.184 0.000 1.008 172 T CA 0.389 62.393 62.100 -0.160 0.000 0.900 172 T CB -0.189 68.595 68.868 -0.140 0.000 1.084 172 T HN 0.423 nan 8.240 nan 0.000 0.538 173 S N 0.064 115.588 115.700 -0.294 0.000 3.445 173 S HA -0.152 4.318 4.470 0.000 0.000 0.319 173 S C -0.166 174.312 174.600 -0.204 0.000 1.209 173 S CA 0.441 58.504 58.200 -0.230 0.000 0.934 173 S CB -2.043 61.157 63.200 0.000 0.000 0.999 173 S HN 0.677 nan 8.310 nan 0.000 0.582 174 L N 1.767 122.771 121.223 -0.364 0.000 2.272 174 L HA 0.731 5.071 4.340 0.000 0.000 0.289 174 L C -0.346 176.410 176.870 -0.190 0.000 1.032 174 L CA -0.625 54.103 54.840 -0.185 0.000 0.810 174 L CB 1.166 43.136 42.059 -0.148 0.000 1.205 174 L HN 0.297 nan 8.230 nan 0.000 0.422 175 L N 6.733 127.986 121.223 0.051 0.000 2.275 175 L HA 0.646 4.986 4.340 0.000 0.000 0.288 175 L C -0.989 175.918 176.870 0.061 0.000 1.046 175 L CA -0.128 54.803 54.840 0.152 0.000 0.805 175 L CB 1.505 43.726 42.059 0.271 0.000 1.193 175 L HN 0.386 nan 8.230 nan 0.000 0.426 176 V N 4.676 124.608 119.914 0.031 0.000 2.540 176 V HA 0.873 4.993 4.120 0.000 0.000 0.302 176 V C -0.128 175.990 176.094 0.040 0.000 1.035 176 V CA -0.469 61.842 62.300 0.019 0.000 0.873 176 V CB 1.372 33.184 31.823 -0.018 0.000 0.992 176 V HN 0.990 nan 8.190 nan 0.000 0.428 177 A N 3.360 126.207 122.820 0.044 0.000 2.335 177 A HA 0.868 5.188 4.320 0.000 0.000 0.304 177 A C -0.196 177.415 177.584 0.045 0.000 1.118 177 A CA -0.345 51.727 52.037 0.058 0.000 0.757 177 A CB 1.558 20.595 19.000 0.062 0.000 1.188 177 A HN 1.091 nan 8.150 nan 0.000 0.460 178 S N 2.800 118.519 115.700 0.033 0.000 2.542 178 S HA 0.834 5.304 4.470 0.000 0.000 0.293 178 S C -0.910 173.687 174.600 -0.005 0.000 1.089 178 S CA -0.623 57.587 58.200 0.017 0.000 0.961 178 S CB 1.450 64.645 63.200 -0.008 0.000 1.062 178 S HN 1.425 nan 8.310 nan 0.000 0.483 179 L N 2.991 124.211 121.223 -0.005 0.000 2.422 179 L HA 0.902 5.242 4.340 0.000 0.000 0.264 179 L C -1.910 174.907 176.870 -0.088 0.000 0.984 179 L CA -0.698 54.092 54.840 -0.085 0.000 0.819 179 L CB 1.923 43.936 42.059 -0.077 0.000 1.330 179 L HN 0.702 nan 8.230 nan 0.000 0.410 180 V N 3.817 123.618 119.914 -0.188 0.000 2.760 180 V HA 0.427 4.547 4.120 0.000 0.000 0.309 180 V C -1.519 174.451 176.094 -0.206 0.000 1.077 180 V CA -0.378 61.856 62.300 -0.110 0.000 0.910 180 V CB 2.215 34.003 31.823 -0.058 0.000 1.008 180 V HN 0.585 nan 8.190 nan 0.000 0.424 181 Y N 5.954 126.264 120.300 0.017 0.000 2.478 181 Y HA 0.388 4.938 4.550 0.000 0.000 0.329 181 Y C -1.739 174.158 175.900 -0.004 0.000 0.967 181 Y CA -2.195 55.905 58.100 -0.000 0.000 1.255 181 Y CB 1.656 40.129 38.460 0.020 0.000 1.103 181 Y HN 0.482 nan 8.280 nan 0.000 0.497 182 P HA -0.142 nan 4.420 nan 0.000 0.219 182 P C 1.644 178.983 177.300 0.066 0.000 1.150 182 P CA 2.023 65.164 63.100 0.068 0.000 0.814 182 P CB 0.335 32.054 31.700 0.033 0.000 0.787 183 S N -0.090 115.656 115.700 0.077 0.000 2.370 183 S HA -0.223 4.247 4.470 0.000 0.000 0.226 183 S C 2.038 176.653 174.600 0.026 0.000 1.033 183 S CA 1.492 59.715 58.200 0.039 0.000 1.011 183 S CB -0.903 62.311 63.200 0.024 0.000 0.852 183 S HN 0.060 nan 8.310 nan 0.000 0.457 184 Q N -1.105 118.722 119.800 0.045 0.000 2.408 184 Q HA 0.261 4.601 4.340 0.000 0.000 0.205 184 Q C 1.349 177.377 176.000 0.047 0.000 0.919 184 Q CA 1.118 56.934 55.803 0.021 0.000 0.932 184 Q CB -0.347 28.386 28.738 -0.010 0.000 1.058 184 Q HN 0.797 nan 8.270 nan 0.000 0.517 185 R N -0.021 120.521 120.500 0.069 0.000 3.758 185 R HA -0.162 4.178 4.340 0.000 0.000 0.299 185 R C 0.427 176.772 176.300 0.075 0.000 1.182 185 R CA 1.425 57.561 56.100 0.060 0.000 0.809 185 R CB -3.252 27.070 30.300 0.037 0.000 1.249 185 R HN 0.242 nan 8.270 nan 0.000 0.497 186 T N 0.095 114.719 114.554 0.117 0.000 2.895 186 T HA 0.772 5.122 4.350 0.000 0.000 0.283 186 T C 0.042 174.846 174.700 0.174 0.000 1.014 186 T CA 0.449 62.635 62.100 0.142 0.000 1.037 186 T CB 1.283 70.247 68.868 0.159 0.000 1.006 186 T HN 1.574 nan 8.240 nan 0.000 0.468 187 S N 2.986 118.777 115.700 0.151 0.000 2.550 187 S HA 0.644 5.114 4.470 0.000 0.000 0.270 187 S C -1.405 173.278 174.600 0.138 0.000 1.145 187 S CA -1.026 57.253 58.200 0.130 0.000 0.852 187 S CB 1.320 64.565 63.200 0.075 0.000 1.119 187 S HN 0.768 nan 8.310 nan 0.000 0.465 188 N N 0.414 119.193 118.700 0.132 0.000 2.242 188 N HA 0.740 5.480 4.740 0.000 0.000 0.292 188 N C -1.725 173.839 175.510 0.089 0.000 1.125 188 N CA -0.752 52.380 53.050 0.135 0.000 0.783 188 N CB 2.312 40.926 38.487 0.211 0.000 1.558 188 N HN 0.748 nan 8.380 nan 0.000 0.472 189 I N 1.618 122.235 120.570 0.078 0.000 2.827 189 I HA 0.556 4.726 4.170 0.000 0.000 0.298 189 I C -2.044 174.104 176.117 0.052 0.000 1.235 189 I CA -0.825 60.507 61.300 0.053 0.000 1.021 189 I CB 1.967 39.988 38.000 0.036 0.000 1.259 189 I HN 0.436 nan 8.210 nan 0.000 0.427 190 L N 6.173 127.421 121.223 0.041 0.000 2.466 190 L HA 0.795 5.135 4.340 0.000 0.000 0.258 190 L C -1.367 175.522 176.870 0.031 0.000 0.973 190 L CA 0.020 54.883 54.840 0.039 0.000 0.826 190 L CB 2.245 44.326 42.059 0.037 0.000 1.372 190 L HN 0.693 nan 8.230 nan 0.000 0.409 191 S N 1.822 117.539 115.700 0.029 0.000 2.537 191 S HA 0.897 5.367 4.470 0.000 0.000 0.271 191 S C -1.628 172.988 174.600 0.026 0.000 1.148 191 S CA -0.716 57.499 58.200 0.025 0.000 0.868 191 S CB 2.167 65.371 63.200 0.008 0.000 1.115 191 S HN 0.764 nan 8.310 nan 0.000 0.461 192 D N -0.025 120.395 120.400 0.033 0.000 2.710 192 D HA 0.403 5.043 4.640 0.000 0.000 0.276 192 D C -1.096 175.232 176.300 0.046 0.000 1.267 192 D CA -0.240 53.780 54.000 0.034 0.000 0.772 192 D CB 2.060 42.886 40.800 0.042 0.000 1.299 192 D HN 1.042 nan 8.370 nan 0.000 0.421 193 V N -0.307 119.630 119.914 0.038 0.000 2.567 193 V HA 0.842 4.962 4.120 0.000 0.000 0.289 193 V C -0.736 175.411 176.094 0.088 0.000 1.049 193 V CA -0.208 62.125 62.300 0.054 0.000 0.969 193 V CB 1.354 33.189 31.823 0.021 0.000 0.995 193 V HN 0.291 nan 8.190 nan 0.000 0.471 194 V N 4.173 124.182 119.914 0.158 0.000 2.623 194 V HA 0.413 4.533 4.120 0.000 0.000 0.304 194 V C -0.820 175.359 176.094 0.142 0.000 1.054 194 V CA -0.391 61.995 62.300 0.142 0.000 0.882 194 V CB 1.668 33.584 31.823 0.154 0.000 1.002 194 V HN 1.052 nan 8.190 nan 0.000 0.424 195 D N 4.005 124.433 120.400 0.047 0.000 2.411 195 D HA 0.322 4.962 4.640 0.000 0.000 0.225 195 D C 1.016 177.269 176.300 -0.078 0.000 1.156 195 D CA -0.123 53.874 54.000 -0.005 0.000 0.874 195 D CB 1.110 41.882 40.800 -0.048 0.000 1.034 195 D HN 0.451 nan 8.370 nan 0.000 0.502 196 L N 3.121 124.285 121.223 -0.098 0.000 2.131 196 L HA -0.173 4.168 4.340 0.000 0.000 0.210 196 L C 2.737 179.374 176.870 -0.389 0.000 1.092 196 L CA 1.481 56.215 54.840 -0.177 0.000 0.759 196 L CB -0.684 41.287 42.059 -0.147 0.000 0.903 196 L HN 0.435 nan 8.230 nan 0.000 0.435 197 K N 0.323 120.360 120.400 -0.605 0.000 2.147 197 K HA -0.173 4.147 4.320 0.000 0.000 0.205 197 K C 1.971 178.172 176.600 -0.664 0.000 1.049 197 K CA 1.940 57.539 56.287 -1.146 0.000 0.936 197 K CB -1.432 30.447 32.500 -1.035 0.000 0.722 197 K HN 0.600 nan 8.250 nan 0.000 0.446 198 T N -2.844 111.512 114.554 -0.329 0.000 3.069 198 T HA 0.088 4.438 4.350 0.000 0.000 0.252 198 T C 1.619 176.274 174.700 -0.075 0.000 1.053 198 T CA 0.918 62.918 62.100 -0.167 0.000 0.964 198 T CB 0.163 68.965 68.868 -0.110 0.000 1.005 198 T HN 0.384 nan 8.240 nan 0.000 0.532 199 S N 0.414 116.076 115.700 -0.064 0.000 2.604 199 S HA 0.519 4.989 4.470 0.000 0.000 0.235 199 S C 0.103 174.739 174.600 0.061 0.000 1.043 199 S CA -0.649 57.556 58.200 0.008 0.000 0.997 199 S CB 0.208 63.413 63.200 0.010 0.000 0.956 199 S HN 0.421 nan 8.310 nan 0.000 0.535 200 L N 1.179 122.461 121.223 0.098 0.000 2.359 200 L HA 0.626 4.966 4.340 0.000 0.000 0.256 200 L C -2.961 174.144 176.870 0.392 0.000 1.026 200 L CA -2.680 52.278 54.840 0.196 0.000 0.828 200 L CB 2.013 44.179 42.059 0.179 0.000 1.406 200 L HN -0.179 nan 8.230 nan 0.000 0.413 201 P HA 0.161 nan 4.420 nan 0.000 0.276 201 P C 0.079 177.512 177.300 0.222 0.000 1.261 201 P CA -0.349 62.938 63.100 0.312 0.000 0.800 201 P CB 0.908 32.717 31.700 0.182 0.000 1.066 202 E N -0.399 119.709 120.200 -0.153 0.000 2.085 202 E HA -0.149 4.201 4.350 0.000 0.000 0.194 202 E C -0.281 176.102 176.600 -0.362 0.000 0.994 202 E CA 1.323 57.278 56.400 -0.742 0.000 0.801 202 E CB 0.004 29.300 29.700 -0.672 0.000 0.743 202 E HN 0.437 nan 8.360 nan 0.000 0.453 203 W N 0.118 121.384 121.300 -0.058 0.000 2.573 203 W HA 0.392 5.052 4.660 0.000 0.000 0.326 203 W C -0.556 175.957 176.519 -0.009 0.000 1.049 203 W CA -0.765 56.579 57.345 -0.002 0.000 1.220 203 W CB 1.404 30.831 29.460 -0.055 0.000 1.373 203 W HN -0.262 nan 8.180 nan 0.000 0.507 204 V N -0.031 120.020 119.914 0.228 0.000 3.181 204 V HA 0.663 4.783 4.120 0.000 0.000 0.308 204 V C -0.616 175.502 176.094 0.040 0.000 1.214 204 V CA -1.889 60.466 62.300 0.092 0.000 1.053 204 V CB 2.012 33.843 31.823 0.013 0.000 1.069 204 V HN 0.544 nan 8.190 nan 0.000 0.441 205 R N 1.247 121.717 120.500 -0.049 0.000 2.604 205 R HA 0.781 5.121 4.340 0.000 0.000 0.287 205 R C -0.773 175.343 176.300 -0.306 0.000 0.970 205 R CA -0.583 55.449 56.100 -0.113 0.000 0.946 205 R CB 2.132 32.377 30.300 -0.091 0.000 1.127 205 R HN 0.937 nan 8.270 nan 0.000 0.473 206 I N -1.998 118.359 120.570 -0.356 0.000 2.648 206 I HA 0.905 5.075 4.170 0.000 0.000 0.304 206 I C 0.127 175.847 176.117 -0.662 0.000 1.009 206 I CA -0.608 60.291 61.300 -0.668 0.000 1.114 206 I CB 2.370 40.010 38.000 -0.601 0.000 1.293 206 I HN 0.683 nan 8.210 nan 0.000 0.449 207 G N 3.105 111.128 108.800 -1.295 0.000 2.341 207 G HA2 0.491 4.451 3.960 0.000 0.000 0.299 207 G HA3 0.491 4.451 3.960 0.000 0.000 0.299 207 G C -1.931 172.206 174.900 -1.273 0.000 1.274 207 G CA -0.846 43.614 45.100 -1.067 0.000 0.853 207 G HN 0.540 nan 8.290 nan 0.000 0.493 208 F N 0.175 119.956 119.950 -0.282 0.000 2.522 208 F HA 0.834 5.361 4.527 0.000 0.000 0.324 208 F C 0.574 176.420 175.800 0.077 0.000 1.077 208 F CA -0.863 57.068 58.000 -0.114 0.000 0.944 208 F CB 2.644 41.450 39.000 -0.322 0.000 1.175 208 F HN 0.448 nan 8.300 nan 0.000 0.468 209 S N 1.237 117.059 115.700 0.204 0.000 2.572 209 S HA 0.887 5.357 4.470 0.000 0.000 0.274 209 S C -1.382 173.173 174.600 -0.076 0.000 1.150 209 S CA -0.354 57.850 58.200 0.006 0.000 0.944 209 S CB 1.204 64.283 63.200 -0.202 0.000 1.071 209 S HN 0.995 nan 8.310 nan 0.000 0.479 210 A N 2.503 125.260 122.820 -0.106 0.000 2.549 210 A HA 0.968 5.288 4.320 0.000 0.000 0.297 210 A C -0.950 176.567 177.584 -0.111 0.000 1.061 210 A CA -0.344 51.552 52.037 -0.236 0.000 0.690 210 A CB 1.530 20.259 19.000 -0.452 0.000 1.287 210 A HN 1.455 nan 8.150 nan 0.000 0.402 211 A N 0.661 123.422 122.820 -0.098 0.000 2.414 211 A HA 0.880 5.200 4.320 0.000 0.000 0.306 211 A C 0.080 177.764 177.584 0.167 0.000 1.054 211 A CA 0.104 52.179 52.037 0.063 0.000 0.724 211 A CB 1.062 20.113 19.000 0.084 0.000 1.267 211 A HN 1.917 nan 8.150 nan 0.000 0.418 212 T N -0.327 114.328 114.554 0.169 0.000 2.902 212 T HA 0.642 4.992 4.350 0.000 0.000 0.280 212 T C 0.812 175.558 174.700 0.076 0.000 0.992 212 T CA 0.064 62.253 62.100 0.149 0.000 1.015 212 T CB 1.062 69.996 68.868 0.110 0.000 1.044 212 T HN 1.588 nan 8.240 nan 0.000 0.520 213 G N 0.830 109.638 108.800 0.014 0.000 2.464 213 G HA2 0.206 4.166 3.960 0.000 0.000 0.231 213 G HA3 0.206 4.166 3.960 0.000 0.000 0.231 213 G C 0.808 175.685 174.900 -0.040 0.000 1.267 213 G CA -0.553 44.497 45.100 -0.083 0.000 0.863 213 G HN 0.690 nan 8.290 nan 0.000 0.559 214 L N 1.207 122.375 121.223 -0.091 0.000 1.963 214 L HA -0.123 4.217 4.340 0.000 0.000 0.220 214 L C 2.245 179.122 176.870 0.011 0.000 1.076 214 L CA 2.878 57.715 54.840 -0.006 0.000 0.772 214 L CB -0.554 41.468 42.059 -0.061 0.000 0.892 214 L HN 0.773 nan 8.230 nan 0.000 0.435 215 D N -1.773 118.606 120.400 -0.035 0.000 2.433 215 D HA 0.142 4.783 4.640 0.000 0.000 0.211 215 D C 0.681 176.967 176.300 -0.023 0.000 1.114 215 D CA 0.042 54.033 54.000 -0.016 0.000 0.837 215 D CB -0.222 40.567 40.800 -0.019 0.000 0.984 215 D HN 0.486 nan 8.370 nan 0.000 0.505 216 I N -3.989 116.556 120.570 -0.041 0.000 3.002 216 I HA 0.504 4.674 4.170 0.000 0.000 0.310 216 I C -2.196 173.910 176.117 -0.019 0.000 1.087 216 I CA -2.755 58.526 61.300 -0.031 0.000 1.017 216 I CB 2.764 40.738 38.000 -0.042 0.000 1.226 216 I HN -0.459 nan 8.210 nan 0.000 0.443 217 P HA 0.092 nan 4.420 nan 0.000 0.220 217 P C 1.106 178.408 177.300 0.003 0.000 1.152 217 P CA 1.812 64.917 63.100 0.008 0.000 0.812 217 P CB 0.102 31.812 31.700 0.017 0.000 0.792 218 G N 0.945 109.735 108.800 -0.016 0.000 2.646 218 G HA2 -0.259 3.701 3.960 0.000 0.000 0.324 218 G HA3 -0.259 3.701 3.960 0.000 0.000 0.324 218 G C -0.231 174.643 174.900 -0.042 0.000 1.195 218 G CA 0.899 45.988 45.100 -0.018 0.000 0.976 218 G HN 0.636 nan 8.290 nan 0.000 0.546 219 E N 0.408 120.575 120.200 -0.054 0.000 2.390 219 E HA 0.591 4.941 4.350 0.000 0.000 0.277 219 E C -0.177 176.292 176.600 -0.218 0.000 0.939 219 E CA -0.054 56.278 56.400 -0.113 0.000 0.769 219 E CB 1.280 30.928 29.700 -0.086 0.000 1.251 219 E HN 1.345 nan 8.360 nan 0.000 0.450 220 S N 1.118 116.760 115.700 -0.097 0.000 2.652 220 S HA 0.595 5.065 4.470 0.000 0.000 0.270 220 S C -0.679 173.808 174.600 -0.188 0.000 1.243 220 S CA -0.492 57.682 58.200 -0.042 0.000 0.999 220 S CB 0.357 63.639 63.200 0.137 0.000 0.973 220 S HN 0.596 nan 8.310 nan 0.000 0.544 221 H N -0.275 118.919 119.070 0.207 0.000 2.782 221 H HA 0.636 5.192 4.556 0.000 0.000 0.347 221 H C -1.600 173.809 175.328 0.135 0.000 1.038 221 H CA -0.684 55.503 56.048 0.232 0.000 1.255 221 H CB 1.300 31.153 29.762 0.152 0.000 1.623 221 H HN 0.541 nan 8.280 nan 0.000 0.525 222 D N 2.024 122.595 120.400 0.285 0.000 2.646 222 D HA 0.381 5.021 4.640 0.000 0.000 0.245 222 D C -0.536 175.849 176.300 0.142 0.000 1.099 222 D CA -0.576 53.510 54.000 0.143 0.000 0.849 222 D CB 2.691 43.568 40.800 0.128 0.000 1.448 222 D HN 0.189 nan 8.370 nan 0.000 0.489 223 V N 2.798 122.685 119.914 -0.044 0.000 2.435 223 V HA 0.291 4.411 4.120 0.000 0.000 0.290 223 V C 1.122 177.313 176.094 0.162 0.000 1.030 223 V CA -0.502 61.761 62.300 -0.061 0.000 0.881 223 V CB 1.673 33.158 31.823 -0.563 0.000 0.983 223 V HN 0.496 nan 8.190 nan 0.000 0.445 224 L N 2.913 124.328 121.223 0.320 0.000 2.470 224 L HA 0.296 4.636 4.340 0.000 0.000 0.219 224 L C 0.831 177.999 176.870 0.496 0.000 1.071 224 L CA 0.467 55.543 54.840 0.392 0.000 0.850 224 L CB 0.475 42.683 42.059 0.248 0.000 1.040 224 L HN 0.805 nan 8.230 nan 0.000 0.475 225 S N -2.266 113.724 115.700 0.483 0.000 2.588 225 S HA 0.573 5.043 4.470 0.000 0.000 0.269 225 S C -2.196 172.712 174.600 0.513 0.000 1.157 225 S CA -0.683 57.748 58.200 0.384 0.000 0.824 225 S CB 2.549 65.907 63.200 0.263 0.000 1.126 225 S HN 0.128 nan 8.310 nan 0.000 0.464 226 W N 1.349 122.720 121.300 0.118 0.000 3.439 226 W HA 0.722 5.382 4.660 0.000 0.000 0.323 226 W C -1.261 175.157 176.519 -0.169 0.000 1.174 226 W CA -0.453 56.946 57.345 0.089 0.000 1.224 226 W CB 1.765 31.288 29.460 0.105 0.000 1.348 226 W HN 1.048 nan 8.180 nan 0.000 0.498 227 S N 5.236 120.981 115.700 0.075 0.000 2.548 227 S HA 0.894 5.364 4.470 0.000 0.000 0.286 227 S C -1.988 172.260 174.600 -0.587 0.000 1.098 227 S CA -0.320 57.631 58.200 -0.415 0.000 0.930 227 S CB 1.205 64.288 63.200 -0.195 0.000 1.070 227 S HN 0.497 nan 8.310 nan 0.000 0.480 228 F N 2.143 121.364 119.950 -1.215 0.000 2.654 228 F HA 0.682 5.209 4.527 0.000 0.000 0.314 228 F C -1.422 173.958 175.800 -0.699 0.000 1.116 228 F CA -0.042 57.360 58.000 -0.997 0.000 1.017 228 F CB 1.300 39.390 39.000 -1.517 0.000 1.285 228 F HN 0.879 nan 8.300 nan 0.000 0.448 229 A N 3.686 125.634 122.820 -1.453 0.000 2.427 229 A HA 0.766 5.086 4.320 0.000 0.000 0.298 229 A C -1.483 175.601 177.584 -0.833 0.000 1.036 229 A CA -0.517 50.975 52.037 -0.908 0.000 0.701 229 A CB 1.842 20.573 19.000 -0.447 0.000 1.250 229 A HN 0.809 nan 8.150 nan 0.000 0.412 230 S N 1.390 116.834 115.700 -0.427 0.000 2.536 230 S HA 0.667 5.137 4.470 0.000 0.000 0.287 230 S C -1.309 173.281 174.600 -0.016 0.000 1.101 230 S CA -0.642 57.495 58.200 -0.104 0.000 0.950 230 S CB 1.082 64.346 63.200 0.106 0.000 1.056 230 S HN 0.766 nan 8.310 nan 0.000 0.481 231 N N 4.038 122.753 118.700 0.026 0.000 2.549 231 N HA 0.311 5.051 4.740 0.000 0.000 0.281 231 N C -1.860 173.667 175.510 0.029 0.000 1.084 231 N CA -0.400 52.659 53.050 0.015 0.000 0.862 231 N CB 1.283 39.763 38.487 -0.012 0.000 1.333 231 N HN 0.577 nan 8.380 nan 0.000 0.523 232 L N 5.843 127.074 121.223 0.014 0.000 2.265 232 L HA 0.671 5.011 4.340 0.000 0.000 0.289 232 L C -2.475 174.389 176.870 -0.010 0.000 1.033 232 L CA -1.453 53.378 54.840 -0.014 0.000 0.814 232 L CB 1.296 43.300 42.059 -0.092 0.000 1.203 232 L HN 0.386 nan 8.230 nan 0.000 0.423 233 P HA 0.340 nan 4.420 nan 0.000 0.284 233 P C -0.338 176.964 177.300 0.003 0.000 1.258 233 P CA -0.096 63.005 63.100 0.002 0.000 0.824 233 P CB 0.466 32.168 31.700 0.003 0.000 1.038 234 H N 0.000 119.076 119.070 0.009 0.000 2.539 234 H HA 0.000 4.556 4.556 0.000 0.000 0.296 234 H CA 0.000 56.057 56.048 0.015 0.000 1.023 234 H CB 0.000 29.772 29.762 0.016 0.000 1.292 234 H HN 0.000 nan 8.280 nan 0.000 0.496