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 1de0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGWAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 0.000 177.505 177.584 -0.132 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 2 M N 3.682 123.215 119.600 -0.111 0.000 2.188 2 M HA 0.321 4.947 4.480 0.243 0.000 0.354 2 M C -0.036 176.170 176.300 -0.157 0.000 1.342 2 M CA 0.170 55.385 55.300 -0.142 0.000 1.117 2 M CB 0.227 32.794 32.600 -0.055 0.000 1.670 2 M HN 0.664 nan 8.290 nan 0.000 0.466 3 R N 4.966 125.302 120.500 -0.274 0.000 2.207 3 R HA 0.263 4.749 4.340 0.243 0.000 0.334 3 R C -0.894 175.351 176.300 -0.092 0.000 1.013 3 R CA -0.435 55.551 56.100 -0.190 0.000 0.858 3 R CB 0.920 31.059 30.300 -0.268 0.000 1.094 3 R HN 0.698 nan 8.270 nan 0.000 0.457 4 Q N 2.605 122.390 119.800 -0.025 0.000 2.349 4 Q HA 0.275 4.761 4.340 0.243 0.000 0.254 4 Q C -0.668 175.364 176.000 0.054 0.000 0.980 4 Q CA -0.247 55.576 55.803 0.033 0.000 0.924 4 Q CB 1.321 30.110 28.738 0.085 0.000 1.209 4 Q HN 0.589 nan 8.270 nan 0.000 0.445 5 C N 1.556 120.834 119.300 -0.036 0.000 2.779 5 C HA 0.966 5.571 4.460 0.243 0.000 0.314 5 C C -0.199 174.904 174.990 0.189 0.000 1.231 5 C CA -0.728 58.285 59.018 -0.008 0.000 1.652 5 C CB 1.566 29.094 27.740 -0.354 0.000 2.198 5 C HN 0.865 nan 8.230 nan 0.000 0.483 6 A N 1.488 124.517 122.820 0.350 0.000 2.449 6 A HA 0.836 5.302 4.320 0.243 0.000 0.302 6 A C -1.271 176.608 177.584 0.491 0.000 1.048 6 A CA -0.288 52.023 52.037 0.457 0.000 0.708 6 A CB 0.740 20.039 19.000 0.498 0.000 1.274 6 A HN 0.685 nan 8.150 nan 0.000 0.410 7 I N 2.427 123.233 120.570 0.393 0.000 2.330 7 I HA 0.304 4.620 4.170 0.243 0.000 0.286 7 I C -1.038 175.177 176.117 0.163 0.000 1.025 7 I CA -0.309 61.177 61.300 0.310 0.000 1.197 7 I CB -0.104 38.024 38.000 0.213 0.000 1.358 7 I HN 0.583 nan 8.210 nan 0.000 0.467 8 Y N 3.517 123.888 120.300 0.118 0.000 2.457 8 Y HA 0.787 5.551 4.550 0.356 0.000 0.333 8 Y C 0.901 176.812 175.900 0.019 0.000 1.119 8 Y CA -0.142 57.988 58.100 0.050 0.000 1.143 8 Y CB 2.275 40.760 38.460 0.041 0.000 1.230 8 Y HN 0.706 nan 8.280 nan 0.000 0.469 9 G N 1.693 110.566 108.800 0.121 0.000 2.358 9 G HA2 0.278 4.384 3.960 0.243 0.000 0.301 9 G HA3 0.278 4.384 3.960 0.243 0.000 0.301 9 G C -1.845 173.035 174.900 -0.033 0.000 1.539 9 G CA -1.358 43.770 45.100 0.047 0.000 0.893 9 G HN 0.638 nan 8.290 nan 0.000 0.636 10 K N -0.208 120.174 120.400 -0.031 0.000 2.120 10 K HA 0.688 5.154 4.320 0.243 0.000 0.245 10 K C 0.820 177.381 176.600 -0.065 0.000 1.024 10 K CA 0.004 56.255 56.287 -0.060 0.000 0.906 10 K CB 0.834 33.320 32.500 -0.024 0.000 1.051 10 K HN 0.920 nan 8.250 nan 0.000 0.491 11 G N -1.389 107.366 108.800 -0.074 0.000 2.599 11 G HA2 0.384 4.490 3.960 0.243 0.000 0.264 11 G HA3 0.384 4.490 3.960 0.243 0.000 0.264 11 G C 0.724 175.602 174.900 -0.037 0.000 1.200 11 G CA -0.514 44.549 45.100 -0.062 0.000 0.896 11 G HN 1.113 nan 8.290 nan 0.000 0.536 12 G N -0.721 108.059 108.800 -0.033 0.000 2.184 12 G HA2 -0.285 3.821 3.960 0.243 0.000 0.264 12 G HA3 -0.285 3.821 3.960 0.243 0.000 0.264 12 G C 0.927 175.813 174.900 -0.023 0.000 0.975 12 G CA 0.910 45.995 45.100 -0.024 0.000 0.642 12 G HN 1.639 nan 8.290 nan 0.000 0.536 13 I N -3.249 117.305 120.570 -0.028 0.000 3.974 13 I HA 0.582 4.898 4.170 0.243 0.000 0.334 13 I C 1.457 177.553 176.117 -0.034 0.000 1.437 13 I CA 0.365 61.648 61.300 -0.029 0.000 1.113 13 I CB 0.300 38.285 38.000 -0.026 0.000 1.063 13 I HN 1.080 nan 8.210 nan 0.000 0.400 14 G N 2.586 111.365 108.800 -0.034 0.000 2.137 14 G HA2 -0.336 3.770 3.960 0.243 0.000 0.237 14 G HA3 -0.336 3.770 3.960 0.243 0.000 0.237 14 G C 0.868 175.746 174.900 -0.038 0.000 1.002 14 G CA 0.639 45.719 45.100 -0.035 0.000 0.702 14 G HN 0.568 nan 8.290 nan 0.000 0.515 15 K N 0.904 121.281 120.400 -0.039 0.000 2.020 15 K HA -0.184 4.282 4.320 0.243 0.000 0.212 15 K C 2.918 179.487 176.600 -0.052 0.000 1.050 15 K CA 2.458 58.722 56.287 -0.038 0.000 0.929 15 K CB -0.349 32.127 32.500 -0.039 0.000 0.714 15 K HN 0.755 nan 8.250 nan 0.000 0.443 16 S N -0.441 115.225 115.700 -0.057 0.000 2.399 16 S HA -0.120 4.496 4.470 0.243 0.000 0.231 16 S C 1.906 176.451 174.600 -0.092 0.000 1.022 16 S CA 1.710 59.870 58.200 -0.067 0.000 0.983 16 S CB -0.622 62.545 63.200 -0.056 0.000 0.803 16 S HN 0.341 nan 8.310 nan 0.000 0.480 17 T N 2.098 116.599 114.554 -0.088 0.000 2.777 17 T HA -0.054 4.442 4.350 0.243 0.000 0.266 17 T C 1.986 176.580 174.700 -0.175 0.000 1.040 17 T CA 1.877 63.907 62.100 -0.116 0.000 1.141 17 T CB -0.941 67.880 68.868 -0.078 0.000 0.868 17 T HN 0.555 nan 8.240 nan 0.000 0.444 18 T N 1.822 116.304 114.554 -0.119 0.000 2.777 18 T HA -0.097 4.399 4.350 0.243 0.000 0.266 18 T C 2.291 176.871 174.700 -0.200 0.000 1.040 18 T CA 1.511 63.542 62.100 -0.115 0.000 1.141 18 T CB -0.639 68.223 68.868 -0.009 0.000 0.868 18 T HN 0.384 nan 8.240 nan 0.000 0.444 19 T N 2.210 116.657 114.554 -0.177 0.000 2.720 19 T HA -0.127 4.369 4.350 0.243 0.000 0.268 19 T C 2.145 176.662 174.700 -0.304 0.000 1.037 19 T CA 1.213 63.170 62.100 -0.237 0.000 1.144 19 T CB -0.258 68.526 68.868 -0.142 0.000 0.864 19 T HN 0.467 nan 8.240 nan 0.000 0.444 20 Q N 0.438 120.092 119.800 -0.243 0.000 2.123 20 Q HA -0.035 4.451 4.340 0.243 0.000 0.199 20 Q C 2.264 178.085 176.000 -0.299 0.000 0.966 20 Q CA 1.191 56.854 55.803 -0.232 0.000 0.845 20 Q CB -0.154 28.478 28.738 -0.176 0.000 0.907 20 Q HN 0.522 nan 8.270 nan 0.000 0.439 21 N N 0.312 118.751 118.700 -0.436 0.000 2.142 21 N HA -0.138 4.748 4.740 0.243 0.000 0.186 21 N C 1.590 176.796 175.510 -0.508 0.000 1.023 21 N CA 0.620 53.283 53.050 -0.646 0.000 0.852 21 N CB -0.036 37.621 38.487 -1.383 0.000 0.998 21 N HN 0.104 nan 8.380 nan 0.000 0.424 22 L N 0.432 121.398 121.223 -0.430 0.000 2.012 22 L HA -0.095 4.391 4.340 0.243 0.000 0.210 22 L C 1.730 178.375 176.870 -0.375 0.000 1.073 22 L CA 1.596 56.234 54.840 -0.335 0.000 0.748 22 L CB -0.732 41.088 42.059 -0.397 0.000 0.891 22 L HN -0.022 nan 8.230 nan 0.000 0.431 23 V N 0.332 119.985 119.914 -0.435 0.000 2.490 23 V HA -0.247 4.019 4.120 0.243 0.000 0.250 23 V C 2.828 178.826 176.094 -0.161 0.000 1.061 23 V CA 1.510 63.597 62.300 -0.355 0.000 1.064 23 V CB -1.207 30.415 31.823 -0.335 0.000 0.670 23 V HN 0.676 nan 8.190 nan 0.000 0.461 24 A N -0.038 122.715 122.820 -0.111 0.000 1.898 24 A HA -0.047 4.419 4.320 0.243 0.000 0.216 24 A C 2.432 180.067 177.584 0.085 0.000 1.181 24 A CA 1.760 53.837 52.037 0.066 0.000 0.620 24 A CB -0.734 18.283 19.000 0.028 0.000 0.819 24 A HN 0.548 nan 8.150 nan 0.000 0.442 25 A N -0.870 121.942 122.820 -0.013 0.000 1.978 25 A HA -0.041 4.425 4.320 0.243 0.000 0.220 25 A C 2.031 179.608 177.584 -0.012 0.000 1.170 25 A CA 1.719 53.761 52.037 0.009 0.000 0.636 25 A CB -0.461 18.537 19.000 -0.004 0.000 0.810 25 A HN 0.447 nan 8.150 nan 0.000 0.448 26 L N -0.981 120.202 121.223 -0.065 0.000 2.217 26 L HA 0.083 4.569 4.340 0.243 0.000 0.211 26 L C 2.670 179.536 176.870 -0.007 0.000 1.107 26 L CA 1.624 56.427 54.840 -0.062 0.000 0.783 26 L CB -0.593 41.365 42.059 -0.168 0.000 0.919 26 L HN 0.359 nan 8.230 nan 0.000 0.442 27 A N -1.521 121.289 122.820 -0.018 0.000 1.975 27 A HA -0.131 4.335 4.320 0.243 0.000 0.215 27 A C 2.261 179.805 177.584 -0.068 0.000 1.170 27 A CA 1.021 53.029 52.037 -0.049 0.000 0.656 27 A CB -0.390 18.538 19.000 -0.120 0.000 0.821 27 A HN 0.457 nan 8.150 nan 0.000 0.449 28 E N -0.477 119.714 120.200 -0.015 0.000 2.110 28 E HA -0.183 4.313 4.350 0.243 0.000 0.193 28 E C 1.848 178.455 176.600 0.011 0.000 0.988 28 E CA 1.180 57.588 56.400 0.014 0.000 0.804 28 E CB -0.168 29.592 29.700 0.100 0.000 0.745 28 E HN 0.633 nan 8.360 nan 0.000 0.458 29 M N -0.827 118.783 119.600 0.017 0.000 2.700 29 M HA -0.029 4.597 4.480 0.243 0.000 0.249 29 M C 0.998 177.314 176.300 0.027 0.000 1.082 29 M CA 1.446 56.760 55.300 0.024 0.000 1.077 29 M CB 0.228 32.845 32.600 0.027 0.000 1.477 29 M HN 0.332 nan 8.290 nan 0.000 0.529 30 G N 0.489 109.297 108.800 0.013 0.000 2.176 30 G HA2 -0.216 3.890 3.960 0.243 0.000 0.232 30 G HA3 -0.216 3.890 3.960 0.243 0.000 0.232 30 G C -0.187 174.733 174.900 0.034 0.000 0.986 30 G CA 0.052 45.161 45.100 0.014 0.000 0.643 30 G HN 0.390 nan 8.290 nan 0.000 0.522 31 K N 0.437 120.878 120.400 0.068 0.000 2.185 31 K HA 0.614 5.080 4.320 0.243 0.000 0.271 31 K C 0.242 176.899 176.600 0.094 0.000 1.013 31 K CA -0.376 55.986 56.287 0.125 0.000 0.943 31 K CB 0.980 33.638 32.500 0.262 0.000 0.998 31 K HN 0.154 nan 8.250 nan 0.000 0.468 32 K N 1.782 122.240 120.400 0.097 0.000 2.264 32 K HA 0.348 4.814 4.320 0.243 0.000 0.277 32 K C -1.285 175.387 176.600 0.121 0.000 1.067 32 K CA -0.373 55.952 56.287 0.064 0.000 0.900 32 K CB 0.515 33.033 32.500 0.030 0.000 1.124 32 K HN 0.283 nan 8.250 nan 0.000 0.469 33 V N 4.997 124.977 119.914 0.110 0.000 2.823 33 V HA 0.509 4.775 4.120 0.243 0.000 0.312 33 V C -0.663 175.482 176.094 0.086 0.000 1.072 33 V CA -0.988 61.412 62.300 0.167 0.000 0.937 33 V CB 1.928 33.868 31.823 0.195 0.000 1.013 33 V HN 0.827 nan 8.190 nan 0.000 0.430 34 M N 4.484 124.138 119.600 0.090 0.000 2.253 34 M HA 0.639 5.265 4.480 0.243 0.000 0.314 34 M C -1.650 174.669 176.300 0.032 0.000 1.019 34 M CA -0.424 54.885 55.300 0.015 0.000 0.932 34 M CB 1.477 34.040 32.600 -0.062 0.000 1.606 34 M HN 0.571 nan 8.290 nan 0.000 0.430 35 I N 5.330 125.909 120.570 0.014 0.000 2.331 35 I HA 0.357 4.673 4.170 0.243 0.000 0.292 35 I C -0.839 175.274 176.117 -0.007 0.000 0.998 35 I CA -0.865 60.447 61.300 0.019 0.000 1.267 35 I CB 1.507 39.510 38.000 0.004 0.000 1.386 35 I HN 0.378 nan 8.210 nan 0.000 0.476 36 V N 5.848 125.753 119.914 -0.015 0.000 2.304 36 V HA 0.384 4.650 4.120 0.243 0.000 0.278 36 V C 0.696 176.869 176.094 0.131 0.000 1.018 36 V CA -0.654 61.677 62.300 0.051 0.000 0.814 36 V CB 1.141 32.997 31.823 0.055 0.000 1.021 36 V HN 0.897 nan 8.190 nan 0.000 0.440 37 G N 2.350 111.210 108.800 0.100 0.000 2.380 37 G HA2 0.332 4.438 3.960 0.243 0.000 0.262 37 G HA3 0.332 4.438 3.960 0.243 0.000 0.262 37 G C 0.440 175.419 174.900 0.132 0.000 1.243 37 G CA -0.118 45.039 45.100 0.096 0.000 0.865 37 G HN 0.838 nan 8.290 nan 0.000 0.513 38 C N 1.831 121.217 119.300 0.143 0.000 3.525 38 C HA 0.275 4.881 4.460 0.243 0.000 0.289 38 C C 0.528 175.676 174.990 0.263 0.000 1.496 38 C CA -0.959 58.180 59.018 0.202 0.000 1.804 38 C CB -0.798 27.080 27.740 0.231 0.000 2.708 38 C HN 0.631 nan 8.230 nan 0.000 0.642 39 D N 1.870 122.350 120.400 0.134 0.000 2.264 39 D HA 0.157 4.943 4.640 0.243 0.000 0.249 39 D C -1.594 174.798 176.300 0.153 0.000 1.070 39 D CA -0.862 53.194 54.000 0.094 0.000 0.912 39 D CB 1.896 42.682 40.800 -0.022 0.000 1.193 39 D HN -0.018 nan 8.370 nan 0.000 0.427 40 P HA -0.129 nan 4.420 nan 0.000 0.217 40 P C -0.066 177.282 177.300 0.080 0.000 1.148 40 P CA 1.416 64.610 63.100 0.157 0.000 0.828 40 P CB 0.224 32.033 31.700 0.181 0.000 0.783 41 K N -0.177 120.255 120.400 0.052 0.000 2.205 41 K HA 0.421 4.887 4.320 0.243 0.000 0.279 41 K C 0.474 177.088 176.600 0.023 0.000 1.027 41 K CA -0.418 55.884 56.287 0.026 0.000 0.932 41 K CB 0.600 33.105 32.500 0.008 0.000 1.032 41 K HN -0.145 nan 8.250 nan 0.000 0.466 42 A N 2.493 125.323 122.820 0.017 0.000 2.268 42 A HA -0.062 4.404 4.320 0.243 0.000 0.221 42 A C 0.764 178.349 177.584 0.002 0.000 1.287 42 A CA 0.316 52.361 52.037 0.013 0.000 0.902 42 A CB -0.821 18.184 19.000 0.009 0.000 0.877 42 A HN 0.797 nan 8.150 nan 0.000 0.487 43 D N -0.690 119.707 120.400 -0.005 0.000 2.378 43 D HA -0.089 4.697 4.640 0.243 0.000 0.222 43 D C 1.247 177.533 176.300 -0.024 0.000 0.980 43 D CA 1.248 55.238 54.000 -0.017 0.000 0.907 43 D CB -0.611 40.175 40.800 -0.023 0.000 0.899 43 D HN 0.249 nan 8.370 nan 0.000 0.527 44 S N -0.845 114.846 115.700 -0.015 0.000 2.522 44 S HA -0.047 4.569 4.470 0.243 0.000 0.227 44 S C 1.648 176.231 174.600 -0.030 0.000 0.986 44 S CA 1.236 59.423 58.200 -0.022 0.000 0.929 44 S CB -0.157 63.044 63.200 0.000 0.000 0.769 44 S HN 0.687 nan 8.310 nan 0.000 0.529 45 T N -1.913 112.626 114.554 -0.025 0.000 3.043 45 T HA 0.334 4.829 4.350 0.243 0.000 0.272 45 T C 1.277 175.953 174.700 -0.039 0.000 0.990 45 T CA -0.427 61.654 62.100 -0.032 0.000 0.897 45 T CB 0.123 68.979 68.868 -0.020 0.000 1.111 45 T HN 0.025 nan 8.240 nan 0.000 0.529 46 R N 0.904 121.384 120.500 -0.034 0.000 2.081 46 R HA 0.241 4.727 4.340 0.243 0.000 0.235 46 R C 2.039 178.321 176.300 -0.030 0.000 1.131 46 R CA 1.357 57.441 56.100 -0.027 0.000 0.960 46 R CB -0.580 29.707 30.300 -0.021 0.000 0.856 46 R HN 0.376 nan 8.270 nan 0.000 0.436 47 L N 0.116 121.311 121.223 -0.047 0.000 2.291 47 L HA -0.079 4.407 4.340 0.243 0.000 0.214 47 L C 1.770 178.594 176.870 -0.077 0.000 1.120 47 L CA 0.424 55.235 54.840 -0.049 0.000 0.799 47 L CB -0.202 41.807 42.059 -0.082 0.000 0.925 47 L HN 0.191 nan 8.230 nan 0.000 0.446 48 I N -0.237 120.278 120.570 -0.092 0.000 2.584 48 I HA -0.117 4.199 4.170 0.243 0.000 0.255 48 I C 2.065 178.056 176.117 -0.210 0.000 1.145 48 I CA 1.341 62.578 61.300 -0.105 0.000 1.462 48 I CB -0.325 37.643 38.000 -0.054 0.000 1.102 48 I HN 0.260 nan 8.210 nan 0.000 0.433 49 L N -0.758 120.362 121.223 -0.173 0.000 2.585 49 L HA 0.131 4.617 4.340 0.243 0.000 0.226 49 L C 0.218 176.991 176.870 -0.162 0.000 1.113 49 L CA 0.108 54.844 54.840 -0.173 0.000 0.876 49 L CB -0.552 41.466 42.059 -0.068 0.000 1.072 49 L HN 0.327 nan 8.230 nan 0.000 0.468 50 H N -0.967 118.099 119.070 -0.007 0.000 2.770 50 H HA -0.168 4.535 4.556 0.246 0.000 0.309 50 H C 0.570 175.889 175.328 -0.015 0.000 1.206 50 H CA 0.225 56.264 56.048 -0.016 0.000 1.147 50 H CB -1.290 28.468 29.762 -0.007 0.000 1.422 50 H HN 0.302 nan 8.280 nan 0.000 0.420 51 S N -0.538 115.198 115.700 0.061 0.000 2.608 51 S HA 0.314 4.930 4.470 0.243 0.000 0.291 51 S C 1.346 175.956 174.600 0.017 0.000 1.146 51 S CA -0.671 57.548 58.200 0.031 0.000 1.043 51 S CB 1.969 65.173 63.200 0.007 0.000 1.037 51 S HN 0.468 nan 8.310 nan 0.000 0.520 52 K N 1.965 122.372 120.400 0.011 0.000 2.116 52 K HA 0.316 4.782 4.320 0.243 0.000 0.203 52 K C 0.036 176.635 176.600 -0.001 0.000 1.052 52 K CA 0.908 57.196 56.287 0.002 0.000 0.952 52 K CB 0.074 32.575 32.500 0.001 0.000 0.729 52 K HN 0.679 nan 8.250 nan 0.000 0.446 53 A N 0.781 123.601 122.820 -0.000 0.000 2.547 53 A HA 0.186 4.652 4.320 0.243 0.000 0.298 53 A C -1.639 175.944 177.584 -0.002 0.000 1.062 53 A CA -0.727 51.309 52.037 -0.002 0.000 0.748 53 A CB 1.161 20.160 19.000 -0.002 0.000 1.288 53 A HN 0.207 nan 8.150 nan 0.000 0.396 54 Q N 1.325 121.122 119.800 -0.004 0.000 2.259 54 Q HA 0.269 4.755 4.340 0.243 0.000 0.246 54 Q C -0.317 175.680 176.000 -0.006 0.000 0.920 54 Q CA -0.387 55.413 55.803 -0.005 0.000 0.895 54 Q CB 0.521 29.256 28.738 -0.006 0.000 1.220 54 Q HN 0.796 nan 8.270 nan 0.000 0.439 55 N N 1.972 120.666 118.700 -0.009 0.000 2.452 55 N HA 0.045 4.931 4.740 0.243 0.000 0.266 55 N C -0.352 175.146 175.510 -0.020 0.000 1.175 55 N CA -0.137 52.904 53.050 -0.015 0.000 0.945 55 N CB 0.756 39.232 38.487 -0.018 0.000 1.063 55 N HN 0.560 nan 8.380 nan 0.000 0.472 56 T N -0.613 113.928 114.554 -0.021 0.000 2.849 56 T HA 0.259 4.755 4.350 0.243 0.000 0.284 56 T C 1.439 176.105 174.700 -0.056 0.000 1.004 56 T CA -0.690 61.396 62.100 -0.025 0.000 1.021 56 T CB 0.773 69.635 68.868 -0.011 0.000 1.013 56 T HN 0.319 nan 8.240 nan 0.000 0.527 57 I N 0.468 120.996 120.570 -0.071 0.000 2.286 57 I HA -0.126 4.190 4.170 0.243 0.000 0.248 57 I C 2.630 178.679 176.117 -0.113 0.000 1.115 57 I CA 1.281 62.497 61.300 -0.139 0.000 1.392 57 I CB -0.339 37.573 38.000 -0.147 0.000 1.065 57 I HN 0.668 nan 8.210 nan 0.000 0.418 58 M N 0.931 120.491 119.600 -0.066 0.000 2.080 58 M HA -0.265 4.361 4.480 0.243 0.000 0.260 58 M C 2.230 178.501 176.300 -0.048 0.000 1.068 58 M CA 2.053 57.322 55.300 -0.051 0.000 1.109 58 M CB -0.310 32.273 32.600 -0.029 0.000 1.342 58 M HN 0.287 nan 8.290 nan 0.000 0.405 59 E N -1.169 119.007 120.200 -0.041 0.000 2.216 59 E HA -0.164 4.332 4.350 0.243 0.000 0.192 59 E C 1.776 178.349 176.600 -0.044 0.000 0.988 59 E CA 1.133 57.513 56.400 -0.035 0.000 0.834 59 E CB -0.434 29.251 29.700 -0.024 0.000 0.772 59 E HN 0.541 nan 8.360 nan 0.000 0.479 60 M N 0.679 120.241 119.600 -0.063 0.000 2.447 60 M HA 0.147 4.773 4.480 0.243 0.000 0.264 60 M C 2.268 178.519 176.300 -0.082 0.000 1.095 60 M CA 0.959 56.216 55.300 -0.071 0.000 1.125 60 M CB 0.258 32.804 32.600 -0.091 0.000 1.389 60 M HN 0.280 nan 8.290 nan 0.000 0.459 61 A N 0.437 123.201 122.820 -0.093 0.000 1.930 61 A HA 0.111 4.577 4.320 0.243 0.000 0.215 61 A C 2.348 179.901 177.584 -0.052 0.000 1.176 61 A CA 1.478 53.465 52.037 -0.085 0.000 0.632 61 A CB -0.689 18.257 19.000 -0.090 0.000 0.819 61 A HN 0.427 nan 8.150 nan 0.000 0.445 62 A N -0.362 122.431 122.820 -0.044 0.000 1.933 62 A HA -0.148 4.318 4.320 0.243 0.000 0.218 62 A C 1.994 179.563 177.584 -0.026 0.000 1.175 62 A CA 1.718 53.736 52.037 -0.030 0.000 0.628 62 A CB -0.344 18.640 19.000 -0.026 0.000 0.814 62 A HN 0.444 nan 8.150 nan 0.000 0.444 63 E N -0.281 119.902 120.200 -0.029 0.000 2.028 63 E HA -0.028 4.468 4.350 0.243 0.000 0.190 63 E C 2.082 178.669 176.600 -0.021 0.000 0.984 63 E CA 1.249 57.635 56.400 -0.023 0.000 0.800 63 E CB -0.445 29.241 29.700 -0.024 0.000 0.758 63 E HN 0.516 nan 8.360 nan 0.000 0.448 64 A N -0.198 122.606 122.820 -0.028 0.000 2.259 64 A HA 0.332 4.798 4.320 0.243 0.000 0.208 64 A C 1.498 179.072 177.584 -0.016 0.000 1.201 64 A CA 1.317 53.342 52.037 -0.021 0.000 0.824 64 A CB -0.228 18.756 19.000 -0.026 0.000 0.838 64 A HN 0.322 nan 8.150 nan 0.000 0.485 65 G N -1.382 107.407 108.800 -0.018 0.000 5.219 65 G HA2 -0.234 3.872 3.960 0.243 0.000 0.267 65 G HA3 -0.234 3.872 3.960 0.243 0.000 0.267 65 G C 0.575 175.465 174.900 -0.016 0.000 1.495 65 G CA 0.531 45.622 45.100 -0.014 0.000 0.988 65 G HN 1.164 nan 8.290 nan 0.000 0.707 66 T N -0.133 114.413 114.554 -0.013 0.000 2.930 66 T HA 0.571 5.067 4.350 0.243 0.000 0.290 66 T C 1.925 176.611 174.700 -0.023 0.000 1.052 66 T CA 0.838 62.930 62.100 -0.013 0.000 1.017 66 T CB 1.610 70.479 68.868 0.002 0.000 1.137 66 T HN 1.488 nan 8.240 nan 0.000 0.511 67 V N 1.409 121.305 119.914 -0.030 0.000 2.469 67 V HA -0.093 4.173 4.120 0.243 0.000 0.251 67 V C 1.908 178.003 176.094 0.001 0.000 1.064 67 V CA 1.938 64.197 62.300 -0.067 0.000 1.066 67 V CB -1.031 30.764 31.823 -0.046 0.000 0.667 67 V HN 0.915 nan 8.190 nan 0.000 0.461 68 E N 0.400 120.645 120.200 0.074 0.000 2.268 68 E HA -0.145 4.351 4.350 0.243 0.000 0.195 68 E C 1.750 178.418 176.600 0.113 0.000 0.995 68 E CA 1.094 57.576 56.400 0.137 0.000 0.836 68 E CB -0.219 29.537 29.700 0.093 0.000 0.763 68 E HN 0.673 nan 8.360 nan 0.000 0.491 69 D N 0.681 121.114 120.400 0.054 0.000 2.312 69 D HA -0.060 4.726 4.640 0.243 0.000 0.211 69 D C 0.625 176.950 176.300 0.042 0.000 0.964 69 D CA 0.550 54.574 54.000 0.040 0.000 0.877 69 D CB 0.129 40.937 40.800 0.013 0.000 0.924 69 D HN 0.138 nan 8.370 nan 0.000 0.515 70 L N 0.144 121.385 121.223 0.031 0.000 2.343 70 L HA 0.571 5.057 4.340 0.243 0.000 0.275 70 L C 0.169 177.143 176.870 0.173 0.000 1.056 70 L CA -0.720 54.136 54.840 0.028 0.000 0.804 70 L CB 0.286 42.285 42.059 -0.099 0.000 1.203 70 L HN -0.364 nan 8.230 nan 0.000 0.440 71 E N 0.668 120.954 120.200 0.142 0.000 2.301 71 E HA 0.226 4.722 4.350 0.243 0.000 0.275 71 E C 0.776 177.531 176.600 0.257 0.000 1.030 71 E CA -0.458 56.053 56.400 0.185 0.000 0.852 71 E CB 1.450 31.205 29.700 0.092 0.000 1.060 71 E HN 0.607 nan 8.360 nan 0.000 0.401 72 L N 3.537 124.929 121.223 0.281 0.000 2.081 72 L HA -0.215 4.271 4.340 0.243 0.000 0.212 72 L C 1.655 178.604 176.870 0.132 0.000 1.080 72 L CA 2.098 57.087 54.840 0.248 0.000 0.754 72 L CB -0.461 41.626 42.059 0.046 0.000 0.893 72 L HN 0.752 nan 8.230 nan 0.000 0.433 73 E N -2.125 118.122 120.200 0.078 0.000 2.333 73 E HA -0.216 4.280 4.350 0.243 0.000 0.198 73 E C 1.023 177.647 176.600 0.040 0.000 1.007 73 E CA 1.331 57.757 56.400 0.044 0.000 0.845 73 E CB -0.362 29.355 29.700 0.029 0.000 0.766 73 E HN 0.533 nan 8.360 nan 0.000 0.507 74 D N 0.220 120.651 120.400 0.052 0.000 2.366 74 D HA 0.040 4.826 4.640 0.243 0.000 0.205 74 D C 1.771 178.080 176.300 0.016 0.000 1.022 74 D CA 0.277 54.292 54.000 0.026 0.000 0.868 74 D CB 0.746 41.555 40.800 0.015 0.000 0.953 74 D HN 0.130 nan 8.370 nan 0.000 0.514 75 V N 0.668 120.609 119.914 0.045 0.000 2.403 75 V HA 0.088 4.354 4.120 0.243 0.000 0.239 75 V C 1.058 177.178 176.094 0.043 0.000 1.041 75 V CA 0.189 62.509 62.300 0.034 0.000 1.051 75 V CB 0.332 32.200 31.823 0.076 0.000 0.704 75 V HN 0.061 nan 8.190 nan 0.000 0.472 76 L N 1.830 123.089 121.223 0.061 0.000 2.313 76 L HA 0.384 4.870 4.340 0.243 0.000 0.282 76 L C -0.369 176.505 176.870 0.008 0.000 1.092 76 L CA 0.045 54.899 54.840 0.024 0.000 0.831 76 L CB 0.485 42.550 42.059 0.011 0.000 1.159 76 L HN 0.066 nan 8.230 nan 0.000 0.442 77 K N 4.198 124.596 120.400 -0.003 0.000 2.376 77 K HA 0.657 5.123 4.320 0.243 0.000 0.257 77 K C -0.829 175.760 176.600 -0.020 0.000 0.939 77 K CA -0.289 55.992 56.287 -0.009 0.000 0.809 77 K CB 2.081 34.576 32.500 -0.009 0.000 1.121 77 K HN 0.588 nan 8.250 nan 0.000 0.425 78 A N 2.019 124.825 122.820 -0.022 0.000 2.327 78 A HA 0.749 5.215 4.320 0.243 0.000 0.283 78 A C 0.362 177.924 177.584 -0.037 0.000 1.127 78 A CA 0.240 52.259 52.037 -0.031 0.000 0.810 78 A CB 0.760 19.741 19.000 -0.031 0.000 1.066 78 A HN 0.743 nan 8.150 nan 0.000 0.492 79 G N -0.494 108.279 108.800 -0.046 0.000 3.286 79 G HA2 0.435 4.541 3.960 0.243 0.000 0.166 79 G HA3 0.435 4.541 3.960 0.243 0.000 0.166 79 G C -0.438 174.445 174.900 -0.029 0.000 1.155 79 G CA -0.535 44.529 45.100 -0.060 0.000 0.871 79 G HN 0.804 nan 8.290 nan 0.000 0.637 80 Y N 1.146 121.360 120.300 -0.144 0.000 2.712 80 Y HA 0.300 4.993 4.550 0.239 0.000 0.333 80 Y C 1.405 177.271 175.900 -0.056 0.000 1.225 80 Y CA 1.312 59.359 58.100 -0.088 0.000 1.499 80 Y CB 0.560 38.967 38.460 -0.088 0.000 1.288 80 Y HN 1.231 nan 8.280 nan 0.000 0.575 81 G N 3.368 111.701 108.800 -0.778 0.000 2.187 81 G HA2 -0.195 3.911 3.960 0.243 0.000 0.261 81 G HA3 -0.195 3.911 3.960 0.243 0.000 0.261 81 G C 0.931 175.668 174.900 -0.272 0.000 1.000 81 G CA 0.665 45.384 45.100 -0.635 0.000 0.718 81 G HN 2.166 nan 8.290 nan 0.000 0.519 82 G N -2.335 106.358 108.800 -0.179 0.000 2.203 82 G HA2 -0.065 4.041 3.960 0.243 0.000 0.263 82 G HA3 -0.065 4.041 3.960 0.243 0.000 0.263 82 G C 0.526 175.381 174.900 -0.074 0.000 1.012 82 G CA 0.591 45.632 45.100 -0.099 0.000 0.749 82 G HN 1.668 nan 8.290 nan 0.000 0.512 83 V N 0.806 120.675 119.914 -0.075 0.000 2.485 83 V HA 0.147 4.413 4.120 0.243 0.000 0.287 83 V C 1.145 177.219 176.094 -0.033 0.000 1.022 83 V CA 0.350 62.626 62.300 -0.040 0.000 1.067 83 V CB 0.805 32.612 31.823 -0.026 0.000 0.967 83 V HN 0.397 nan 8.190 nan 0.000 0.479 84 K N 3.925 124.308 120.400 -0.027 0.000 2.298 84 K HA 0.415 4.881 4.320 0.243 0.000 0.280 84 K C -0.678 175.905 176.600 -0.028 0.000 1.032 84 K CA -0.299 55.969 56.287 -0.032 0.000 0.958 84 K CB 0.660 33.134 32.500 -0.044 0.000 0.978 84 K HN 0.654 nan 8.250 nan 0.000 0.472 85 C N 3.063 122.348 119.300 -0.025 0.000 2.381 85 C HA 0.441 5.046 4.460 0.243 0.000 0.328 85 C C -0.416 174.570 174.990 -0.007 0.000 1.190 85 C CA -0.912 58.095 59.018 -0.018 0.000 1.369 85 C CB 0.644 28.371 27.740 -0.022 0.000 2.029 85 C HN 0.487 nan 8.230 nan 0.000 0.448 86 V N 2.704 122.620 119.914 0.003 0.000 2.680 86 V HA 0.643 4.909 4.120 0.243 0.000 0.309 86 V C -0.619 175.494 176.094 0.032 0.000 1.052 86 V CA -0.383 61.931 62.300 0.023 0.000 0.908 86 V CB 2.171 34.018 31.823 0.040 0.000 1.001 86 V HN 0.802 nan 8.190 nan 0.000 0.431 87 E N 1.288 121.506 120.200 0.029 0.000 2.244 87 E HA 0.397 4.893 4.350 0.243 0.000 0.260 87 E C 0.613 177.233 176.600 0.033 0.000 0.884 87 E CA 0.042 56.463 56.400 0.034 0.000 0.777 87 E CB 1.979 31.689 29.700 0.018 0.000 1.197 87 E HN 0.684 nan 8.360 nan 0.000 0.416 88 S N 2.812 118.545 115.700 0.056 0.000 2.446 88 S HA 0.310 4.926 4.470 0.243 0.000 0.225 88 S C 1.024 175.635 174.600 0.019 0.000 1.016 88 S CA 0.321 58.547 58.200 0.043 0.000 0.943 88 S CB -0.344 62.902 63.200 0.076 0.000 0.786 88 S HN 1.033 nan 8.310 nan 0.000 0.508 89 G N -0.139 108.680 108.800 0.033 0.000 2.719 89 G HA2 0.316 4.422 3.960 0.243 0.000 0.686 89 G HA3 0.316 4.422 3.960 0.243 0.000 0.686 89 G C 0.017 174.940 174.900 0.039 0.000 1.201 89 G CA -0.646 44.469 45.100 0.025 0.000 0.768 89 G HN 0.945 nan 8.290 nan 0.000 0.629 90 G N 1.503 110.332 108.800 0.049 0.000 2.634 90 G HA2 0.724 4.830 3.960 0.243 0.000 0.255 90 G HA3 0.724 4.830 3.960 0.243 0.000 0.255 90 G C -1.462 173.449 174.900 0.017 0.000 1.205 90 G CA -0.278 44.862 45.100 0.067 0.000 0.884 90 G HN 0.770 nan 8.290 nan 0.000 0.549 91 P HA 0.061 nan 4.420 nan 0.000 0.268 91 P C -0.297 177.000 177.300 -0.005 0.000 1.204 91 P CA -0.051 63.030 63.100 -0.032 0.000 0.768 91 P CB 1.028 32.691 31.700 -0.061 0.000 0.842 92 E N 4.198 124.388 120.200 -0.015 0.000 2.166 92 E HA 0.169 4.665 4.350 0.243 0.000 0.279 92 E C -2.064 174.534 176.600 -0.002 0.000 1.095 92 E CA -1.860 54.535 56.400 -0.007 0.000 0.888 92 E CB 0.120 29.811 29.700 -0.014 0.000 1.041 92 E HN 0.274 nan 8.360 nan 0.000 0.414 93 P HA 0.005 nan 4.420 nan 0.000 0.261 93 P C 0.611 177.915 177.300 0.007 0.000 1.183 93 P CA 0.863 63.970 63.100 0.012 0.000 0.761 93 P CB 0.590 32.299 31.700 0.015 0.000 0.785 94 G N 1.406 110.211 108.800 0.009 0.000 2.299 94 G HA2 -0.203 3.903 3.960 0.243 0.000 0.237 94 G HA3 -0.203 3.903 3.960 0.243 0.000 0.237 94 G C 0.118 175.017 174.900 -0.001 0.000 1.027 94 G CA 0.234 45.337 45.100 0.006 0.000 0.619 94 G HN 0.755 nan 8.290 nan 0.000 0.513 95 V N -2.450 117.460 119.914 -0.006 0.000 3.155 95 V HA 1.001 5.267 4.120 0.243 0.000 0.313 95 V C 0.773 176.852 176.094 -0.025 0.000 1.162 95 V CA -0.079 62.212 62.300 -0.014 0.000 1.048 95 V CB 1.282 33.097 31.823 -0.014 0.000 1.092 95 V HN 2.373 nan 8.190 nan 0.000 0.447 96 G N -0.640 108.140 108.800 -0.035 0.000 2.778 96 G HA2 -0.097 4.009 3.960 0.243 0.000 0.686 96 G HA3 -0.097 4.009 3.960 0.243 0.000 0.686 96 G C -0.364 174.489 174.900 -0.077 0.000 1.309 96 G CA -0.200 44.868 45.100 -0.053 0.000 0.904 96 G HN 1.919 nan 8.290 nan 0.000 0.593 97 C N 3.092 122.329 119.300 -0.105 0.000 2.350 97 C HA 0.752 5.358 4.460 0.243 0.000 0.348 97 C C 2.041 176.881 174.990 -0.249 0.000 1.260 97 C CA 0.566 59.488 59.018 -0.161 0.000 1.966 97 C CB 0.484 28.141 27.740 -0.138 0.000 2.380 97 C HN 1.919 nan 8.230 nan 0.000 0.535 98 A N 4.084 126.651 122.820 -0.421 0.000 1.969 98 A HA 0.087 4.553 4.320 0.243 0.000 0.218 98 A C 2.091 179.301 177.584 -0.623 0.000 1.169 98 A CA 2.002 53.628 52.037 -0.685 0.000 0.635 98 A CB -0.911 17.205 19.000 -1.473 0.000 0.810 98 A HN 1.228 nan 8.150 nan 0.000 0.445 99 G N -0.567 107.934 108.800 -0.499 0.000 2.394 99 G HA2 -0.200 3.906 3.960 0.243 0.000 0.215 99 G HA3 -0.200 3.906 3.960 0.243 0.000 0.215 99 G C 1.711 176.500 174.900 -0.185 0.000 1.165 99 G CA 0.930 45.852 45.100 -0.297 0.000 0.784 99 G HN 0.560 nan 8.290 nan 0.000 0.535 100 R N 0.234 120.637 120.500 -0.162 0.000 2.092 100 R HA 0.031 4.517 4.340 0.243 0.000 0.231 100 R C 2.655 178.901 176.300 -0.090 0.000 1.119 100 R CA 1.507 57.544 56.100 -0.104 0.000 0.970 100 R CB -0.595 29.654 30.300 -0.086 0.000 0.864 100 R HN 0.283 nan 8.270 nan 0.000 0.440 101 G N -0.312 108.420 108.800 -0.114 0.000 2.422 101 G HA2 -0.162 3.944 3.960 0.243 0.000 0.218 101 G HA3 -0.162 3.944 3.960 0.243 0.000 0.218 101 G C 1.317 176.188 174.900 -0.049 0.000 1.140 101 G CA 0.688 45.741 45.100 -0.077 0.000 0.775 101 G HN 0.212 nan 8.290 nan 0.000 0.545 102 V N 1.730 121.600 119.914 -0.073 0.000 2.323 102 V HA -0.139 4.127 4.120 0.243 0.000 0.244 102 V C 2.750 178.842 176.094 -0.004 0.000 1.041 102 V CA 1.846 64.134 62.300 -0.021 0.000 1.025 102 V CB -0.341 31.457 31.823 -0.042 0.000 0.656 102 V HN 0.566 nan 8.190 nan 0.000 0.451 103 I N -1.836 118.713 120.570 -0.035 0.000 2.676 103 I HA -0.089 4.227 4.170 0.243 0.000 0.259 103 I C 2.146 178.276 176.117 0.021 0.000 1.194 103 I CA 1.611 62.899 61.300 -0.020 0.000 1.473 103 I CB -1.369 36.602 38.000 -0.048 0.000 1.096 103 I HN 0.081 nan 8.210 nan 0.000 0.443 104 T N 1.354 115.917 114.554 0.016 0.000 2.684 104 T HA -0.144 4.352 4.350 0.243 0.000 0.267 104 T C 2.105 176.862 174.700 0.095 0.000 1.036 104 T CA 1.961 64.085 62.100 0.039 0.000 1.148 104 T CB -0.504 68.368 68.868 0.007 0.000 0.863 104 T HN 0.600 nan 8.240 nan 0.000 0.436 105 A N 1.011 123.886 122.820 0.091 0.000 1.873 105 A HA 0.001 4.467 4.320 0.243 0.000 0.215 105 A C 2.287 180.019 177.584 0.246 0.000 1.186 105 A CA 1.189 53.316 52.037 0.150 0.000 0.616 105 A CB -0.735 18.339 19.000 0.124 0.000 0.823 105 A HN 0.535 nan 8.150 nan 0.000 0.442 106 I N 0.040 120.739 120.570 0.214 0.000 2.226 106 I HA -0.297 4.019 4.170 0.243 0.000 0.245 106 I C 2.189 178.464 176.117 0.263 0.000 1.100 106 I CA 1.686 63.154 61.300 0.281 0.000 1.374 106 I CB -0.631 37.460 38.000 0.151 0.000 1.057 106 I HN 0.447 nan 8.210 nan 0.000 0.413 107 N N 0.460 119.263 118.700 0.172 0.000 2.244 107 N HA -0.193 4.693 4.740 0.243 0.000 0.183 107 N C 1.924 177.530 175.510 0.159 0.000 1.016 107 N CA 0.886 54.016 53.050 0.133 0.000 0.866 107 N CB -0.161 38.378 38.487 0.087 0.000 0.980 107 N HN 0.251 nan 8.380 nan 0.000 0.430 108 F N 2.026 122.020 119.950 0.073 0.000 2.102 108 F HA -0.112 4.556 4.527 0.234 0.000 0.298 108 F C 1.848 177.688 175.800 0.068 0.000 1.105 108 F CA 1.201 59.234 58.000 0.056 0.000 1.239 108 F CB -0.138 38.886 39.000 0.040 0.000 0.991 108 F HN -0.062 nan 8.300 nan 0.000 0.474 109 L N 0.082 121.357 121.223 0.087 0.000 2.141 109 L HA -0.171 4.315 4.340 0.243 0.000 0.209 109 L C 2.332 179.203 176.870 0.001 0.000 1.094 109 L CA 1.447 56.255 54.840 -0.053 0.000 0.763 109 L CB -0.801 41.278 42.059 0.035 0.000 0.908 109 L HN 0.211 nan 8.230 nan 0.000 0.437 110 E N 0.012 120.332 120.200 0.200 0.000 2.077 110 E HA -0.209 4.287 4.350 0.243 0.000 0.193 110 E C 2.100 178.723 176.600 0.037 0.000 0.989 110 E CA 1.059 57.586 56.400 0.212 0.000 0.800 110 E CB 0.014 29.795 29.700 0.135 0.000 0.746 110 E HN 0.480 nan 8.360 nan 0.000 0.452 111 E N 0.573 120.742 120.200 -0.052 0.000 2.107 111 E HA -0.151 4.345 4.350 0.243 0.000 0.191 111 E C 1.585 178.088 176.600 -0.162 0.000 0.982 111 E CA 0.706 57.048 56.400 -0.096 0.000 0.809 111 E CB 0.065 29.707 29.700 -0.097 0.000 0.756 111 E HN 0.095 nan 8.360 nan 0.000 0.459 112 E N -0.138 119.881 120.200 -0.302 0.000 2.511 112 E HA 0.047 4.543 4.350 0.243 0.000 0.196 112 E C 0.370 176.859 176.600 -0.186 0.000 1.066 112 E CA 0.332 56.539 56.400 -0.322 0.000 0.871 112 E CB 0.074 29.402 29.700 -0.621 0.000 0.863 112 E HN 0.347 nan 8.360 nan 0.000 0.520 113 G N 0.323 109.055 108.800 -0.114 0.000 2.359 113 G HA2 -0.244 3.861 3.960 0.243 0.000 0.298 113 G HA3 -0.244 3.861 3.960 0.243 0.000 0.298 113 G C 0.738 175.589 174.900 -0.081 0.000 1.030 113 G CA 0.378 45.445 45.100 -0.055 0.000 1.149 113 G HN 0.398 nan 8.290 nan 0.000 0.512 114 A N -0.740 121.997 122.820 -0.140 0.000 2.063 114 A HA 0.473 4.939 4.320 0.243 0.000 0.211 114 A C 1.733 179.165 177.584 -0.253 0.000 1.177 114 A CA 1.525 53.423 52.037 -0.231 0.000 0.759 114 A CB 0.044 18.831 19.000 -0.354 0.000 0.857 114 A HN 0.624 nan 8.150 nan 0.000 0.468 115 Y N 0.259 120.546 120.300 -0.021 0.000 2.206 115 Y HA -0.129 4.553 4.550 0.221 0.000 0.292 115 Y C 2.469 178.355 175.900 -0.023 0.000 1.123 115 Y CA 1.465 59.556 58.100 -0.015 0.000 1.142 115 Y CB -0.070 38.388 38.460 -0.002 0.000 1.006 115 Y HN 0.508 nan 8.280 nan 0.000 0.518 116 E N 1.249 121.531 120.200 0.137 0.000 2.058 116 E HA -0.257 4.239 4.350 0.243 0.000 0.194 116 E C 0.179 176.793 176.600 0.023 0.000 0.997 116 E CA 1.151 57.588 56.400 0.061 0.000 0.801 116 E CB -0.362 29.362 29.700 0.040 0.000 0.746 116 E HN 0.331 nan 8.360 nan 0.000 0.450 117 D N 1.758 122.160 120.400 0.003 0.000 2.451 117 D HA -0.081 4.705 4.640 0.243 0.000 0.254 117 D C -0.601 175.693 176.300 -0.011 0.000 1.204 117 D CA 0.062 54.054 54.000 -0.015 0.000 0.896 117 D CB 0.365 41.144 40.800 -0.035 0.000 1.136 117 D HN 0.076 nan 8.370 nan 0.000 0.499 118 D N 3.269 123.663 120.400 -0.010 0.000 3.434 118 D HA -0.095 4.691 4.640 0.243 0.000 0.215 118 D C -1.347 174.949 176.300 -0.007 0.000 1.157 118 D CA 0.736 54.730 54.000 -0.009 0.000 0.785 118 D CB 0.012 40.805 40.800 -0.012 0.000 1.164 118 D HN 0.245 nan 8.370 nan 0.000 0.580 119 L N 4.288 125.509 121.223 -0.004 0.000 2.526 119 L HA 0.282 4.768 4.340 0.243 0.000 0.263 119 L C 0.220 177.074 176.870 -0.027 0.000 0.943 119 L CA -0.518 54.325 54.840 0.004 0.000 0.859 119 L CB 2.185 44.257 42.059 0.022 0.000 1.313 119 L HN 0.241 nan 8.230 nan 0.000 0.406 120 D N 2.630 123.014 120.400 -0.026 0.000 2.262 120 D HA 0.161 4.947 4.640 0.243 0.000 0.212 120 D C -0.269 175.810 176.300 -0.368 0.000 0.964 120 D CA 1.473 55.373 54.000 -0.168 0.000 0.875 120 D CB 0.301 41.058 40.800 -0.072 0.000 0.996 120 D HN 0.205 nan 8.370 nan 0.000 0.497 121 F N -0.191 119.773 119.950 0.024 0.000 2.576 121 F HA 0.438 5.106 4.527 0.236 0.000 0.313 121 F C -0.500 175.274 175.800 -0.044 0.000 1.078 121 F CA -1.131 56.856 58.000 -0.022 0.000 0.921 121 F CB 2.382 41.442 39.000 0.100 0.000 1.232 121 F HN -0.438 nan 8.300 nan 0.000 0.459 122 V N 2.555 122.489 119.914 0.033 0.000 2.531 122 V HA 0.451 4.717 4.120 0.243 0.000 0.301 122 V C -1.154 174.746 176.094 -0.324 0.000 1.034 122 V CA -0.924 61.322 62.300 -0.090 0.000 0.865 122 V CB 1.692 33.454 31.823 -0.103 0.000 0.995 122 V HN 0.507 nan 8.190 nan 0.000 0.424 123 F N 3.718 123.587 119.950 -0.135 0.000 2.460 123 F HA 0.608 5.252 4.527 0.194 0.000 0.341 123 F C -0.457 175.242 175.800 -0.168 0.000 1.130 123 F CA -0.616 57.338 58.000 -0.076 0.000 0.962 123 F CB 1.560 40.539 39.000 -0.035 0.000 1.171 123 F HN 0.397 nan 8.300 nan 0.000 0.436 124 Y N 1.639 122.079 120.300 0.233 0.000 2.341 124 Y HA 0.258 4.831 4.550 0.038 0.000 0.340 124 Y C 0.102 176.067 175.900 0.109 0.000 0.997 124 Y CA -0.896 57.297 58.100 0.154 0.000 1.149 124 Y CB 0.744 39.277 38.460 0.122 0.000 1.171 124 Y HN 0.397 nan 8.280 nan 0.000 0.494 125 D N 3.683 124.193 120.400 0.183 0.000 2.456 125 D HA 0.372 5.158 4.640 0.243 0.000 0.219 125 D C -1.109 175.177 176.300 -0.024 0.000 1.126 125 D CA -0.057 53.981 54.000 0.063 0.000 0.890 125 D CB 0.472 41.293 40.800 0.035 0.000 1.025 125 D HN 0.226 nan 8.370 nan 0.000 0.511 126 V N 3.473 123.267 119.914 -0.201 0.000 2.667 126 V HA 0.362 4.628 4.120 0.243 0.000 0.308 126 V C 0.136 175.916 176.094 -0.524 0.000 1.048 126 V CA -1.207 60.864 62.300 -0.382 0.000 0.928 126 V CB 1.713 33.059 31.823 -0.795 0.000 1.004 126 V HN 0.400 nan 8.190 nan 0.000 0.444 127 L N 3.337 124.170 121.223 -0.649 0.000 2.367 127 L HA 0.674 5.160 4.340 0.243 0.000 0.275 127 L C 0.647 177.151 176.870 -0.611 0.000 1.129 127 L CA 0.746 55.108 54.840 -0.796 0.000 0.839 127 L CB 0.704 41.913 42.059 -1.417 0.000 1.133 127 L HN 0.828 nan 8.230 nan 0.000 0.453 128 G N 3.886 112.528 108.800 -0.264 0.000 3.712 128 G HA2 0.327 4.433 3.960 0.243 0.000 0.327 128 G HA3 0.327 4.433 3.960 0.243 0.000 0.327 128 G C -0.422 174.448 174.900 -0.050 0.000 1.566 128 G CA -0.279 44.838 45.100 0.027 0.000 0.953 128 G HN 0.646 nan 8.290 nan 0.000 0.488 129 D N 1.133 121.465 120.400 -0.114 0.000 3.137 129 D HA 0.036 4.822 4.640 0.243 0.000 0.236 129 D C 0.627 176.911 176.300 -0.026 0.000 1.557 129 D CA 0.370 54.331 54.000 -0.064 0.000 1.305 129 D CB 0.699 41.444 40.800 -0.091 0.000 1.065 129 D HN 0.119 nan 8.370 nan 0.000 0.290 130 V N 2.685 122.603 119.914 0.006 0.000 2.389 130 V HA 0.250 4.516 4.120 0.243 0.000 0.264 130 V C 0.200 176.371 176.094 0.129 0.000 1.049 130 V CA -0.404 61.940 62.300 0.073 0.000 0.932 130 V CB 1.331 33.231 31.823 0.128 0.000 1.011 130 V HN 0.073 nan 8.190 nan 0.000 0.475 131 V N 5.832 125.803 119.914 0.095 0.000 2.221 131 V HA 0.138 4.404 4.120 0.243 0.000 0.258 131 V C 0.653 176.835 176.094 0.147 0.000 1.179 131 V CA -0.525 61.863 62.300 0.146 0.000 1.022 131 V CB -0.130 31.726 31.823 0.055 0.000 1.228 131 V HN 1.076 nan 8.190 nan 0.000 0.487 132 C N 1.601 121.028 119.300 0.211 0.000 2.470 132 C HA 0.686 5.292 4.460 0.243 0.000 0.350 132 C C 2.213 177.289 174.990 0.144 0.000 1.341 132 C CA 0.126 59.234 59.018 0.150 0.000 2.440 132 C CB 0.463 28.290 27.740 0.145 0.000 2.295 132 C HN 0.737 nan 8.230 nan 0.000 0.645 133 G N 0.247 109.106 108.800 0.098 0.000 2.499 133 G HA2 0.100 4.206 3.960 0.243 0.000 0.221 133 G HA3 0.100 4.206 3.960 0.243 0.000 0.221 133 G C 1.353 176.279 174.900 0.043 0.000 1.109 133 G CA 1.100 46.255 45.100 0.092 0.000 0.749 133 G HN 1.214 nan 8.290 nan 0.000 0.568 134 G N -0.124 108.671 108.800 -0.008 0.000 2.425 134 G HA2 -0.115 3.991 3.960 0.243 0.000 0.213 134 G HA3 -0.115 3.991 3.960 0.243 0.000 0.213 134 G C 1.475 176.300 174.900 -0.125 0.000 1.201 134 G CA 0.362 45.378 45.100 -0.141 0.000 0.799 134 G HN 0.502 nan 8.290 nan 0.000 0.534 135 W N 0.974 122.318 121.300 0.072 0.000 2.699 135 W HA 0.338 5.107 4.660 0.182 0.000 0.249 135 W C 2.615 179.250 176.519 0.194 0.000 1.280 135 W CA 0.212 57.627 57.345 0.117 0.000 1.345 135 W CB 0.367 29.904 29.460 0.128 0.000 1.128 135 W HN 0.276 nan 8.180 nan 0.000 0.642 136 A N -0.568 122.440 122.820 0.315 0.000 2.218 136 A HA -0.008 4.458 4.320 0.243 0.000 0.209 136 A C 1.727 179.372 177.584 0.102 0.000 1.168 136 A CA 0.435 52.608 52.037 0.226 0.000 0.804 136 A CB -0.473 18.665 19.000 0.230 0.000 0.834 136 A HN 0.256 nan 8.150 nan 0.000 0.482 137 M N -0.194 119.436 119.600 0.050 0.000 2.213 137 M HA -0.090 4.536 4.480 0.243 0.000 0.263 137 M C -0.848 175.402 176.300 -0.083 0.000 1.062 137 M CA 1.623 56.886 55.300 -0.062 0.000 1.105 137 M CB -0.845 31.709 32.600 -0.077 0.000 1.385 137 M HN 0.161 nan 8.290 nan 0.000 0.417 138 P HA -0.125 nan 4.420 nan 0.000 0.219 138 P C 1.142 178.394 177.300 -0.079 0.000 1.146 138 P CA 1.263 64.314 63.100 -0.082 0.000 0.808 138 P CB -0.099 31.578 31.700 -0.039 0.000 0.779 139 I N -1.317 119.225 120.570 -0.046 0.000 2.277 139 I HA -0.144 4.172 4.170 0.243 0.000 0.243 139 I C 2.675 178.626 176.117 -0.277 0.000 1.094 139 I CA 1.032 62.274 61.300 -0.096 0.000 1.393 139 I CB -0.302 37.679 38.000 -0.031 0.000 1.078 139 I HN -0.177 nan 8.210 nan 0.000 0.417 140 R N 0.953 121.136 120.500 -0.527 0.000 2.075 140 R HA -0.134 4.352 4.340 0.243 0.000 0.232 140 R C 1.583 177.633 176.300 -0.417 0.000 1.126 140 R CA 1.237 56.816 56.100 -0.869 0.000 0.963 140 R CB 0.099 29.835 30.300 -0.941 0.000 0.858 140 R HN 0.174 nan 8.270 nan 0.000 0.435 141 E N 0.653 120.692 120.200 -0.268 0.000 2.494 141 E HA -0.075 4.421 4.350 0.243 0.000 0.193 141 E C -0.198 176.312 176.600 -0.150 0.000 1.074 141 E CA -0.020 56.272 56.400 -0.180 0.000 0.867 141 E CB -0.388 29.224 29.700 -0.146 0.000 0.924 141 E HN 0.345 nan 8.360 nan 0.000 0.502 142 N N 1.521 120.129 118.700 -0.154 0.000 2.727 142 N HA -0.202 4.684 4.740 0.243 0.000 0.249 142 N C 0.427 175.874 175.510 -0.105 0.000 1.048 142 N CA 0.293 53.277 53.050 -0.110 0.000 0.714 142 N CB -0.233 38.202 38.487 -0.087 0.000 0.959 142 N HN 0.054 nan 8.380 nan 0.000 0.544 143 K N -0.642 119.673 120.400 -0.142 0.000 2.365 143 K HA 0.161 4.627 4.320 0.243 0.000 0.197 143 K C 0.622 177.175 176.600 -0.077 0.000 1.042 143 K CA 0.766 56.950 56.287 -0.172 0.000 0.987 143 K CB 0.516 32.825 32.500 -0.320 0.000 0.779 143 K HN 0.446 nan 8.250 nan 0.000 0.484 144 A N 1.424 124.221 122.820 -0.039 0.000 2.402 144 A HA 0.347 4.813 4.320 0.243 0.000 0.291 144 A C 0.434 178.048 177.584 0.050 0.000 1.051 144 A CA -0.645 51.447 52.037 0.092 0.000 0.716 144 A CB 1.210 20.309 19.000 0.165 0.000 1.223 144 A HN -0.078 nan 8.150 nan 0.000 0.425 145 Q N 1.290 121.118 119.800 0.046 0.000 2.226 145 Q HA 0.067 4.552 4.340 0.243 0.000 0.199 145 Q C -0.284 175.719 176.000 0.004 0.000 0.945 145 Q CA 1.002 56.814 55.803 0.014 0.000 0.861 145 Q CB 0.107 28.849 28.738 0.007 0.000 0.953 145 Q HN 0.847 nan 8.270 nan 0.000 0.490 146 E N 1.372 121.590 120.200 0.031 0.000 2.055 146 E HA 0.400 4.896 4.350 0.243 0.000 0.274 146 E C -0.705 175.854 176.600 -0.068 0.000 0.949 146 E CA -0.199 56.181 56.400 -0.034 0.000 0.775 146 E CB 1.022 30.795 29.700 0.123 0.000 1.097 146 E HN 0.138 nan 8.360 nan 0.000 0.404 147 I N 3.573 124.025 120.570 -0.197 0.000 2.336 147 I HA 0.221 4.537 4.170 0.243 0.000 0.292 147 I C -0.791 175.148 176.117 -0.296 0.000 0.991 147 I CA -0.683 60.570 61.300 -0.078 0.000 1.227 147 I CB 0.546 38.518 38.000 -0.046 0.000 1.366 147 I HN 0.408 nan 8.210 nan 0.000 0.466 148 Y N 6.364 126.779 120.300 0.192 0.000 2.335 148 Y HA 0.504 5.190 4.550 0.228 0.000 0.338 148 Y C 0.091 176.087 175.900 0.160 0.000 0.977 148 Y CA -0.677 57.519 58.100 0.159 0.000 1.114 148 Y CB 1.383 39.948 38.460 0.175 0.000 1.182 148 Y HN 0.345 nan 8.280 nan 0.000 0.463 149 I N 4.645 125.346 120.570 0.218 0.000 2.297 149 I HA 0.214 4.530 4.170 0.243 0.000 0.291 149 I C -0.528 175.671 176.117 0.137 0.000 1.033 149 I CA -0.719 60.679 61.300 0.163 0.000 1.253 149 I CB 0.648 38.701 38.000 0.089 0.000 1.396 149 I HN 0.284 nan 8.210 nan 0.000 0.476 150 V N 6.611 126.594 119.914 0.115 0.000 2.530 150 V HA 0.238 4.504 4.120 0.243 0.000 0.282 150 V C 0.405 176.521 176.094 0.037 0.000 1.048 150 V CA -0.174 62.163 62.300 0.063 0.000 0.997 150 V CB 0.795 32.640 31.823 0.037 0.000 0.987 150 V HN 1.042 nan 8.190 nan 0.000 0.477 151 C N 2.565 121.873 119.300 0.014 0.000 3.258 151 C HA 1.018 5.624 4.460 0.243 0.000 0.376 151 C C -0.187 174.789 174.990 -0.023 0.000 1.869 151 C CA -0.142 58.879 59.018 0.005 0.000 1.189 151 C CB 1.412 29.163 27.740 0.019 0.000 2.230 151 C HN 1.006 nan 8.230 nan 0.000 0.432 152 S N -1.155 114.536 115.700 -0.016 0.000 2.643 152 S HA 0.678 5.294 4.470 0.243 0.000 0.270 152 S C -0.327 174.272 174.600 -0.002 0.000 1.166 152 S CA 0.186 58.369 58.200 -0.028 0.000 0.815 152 S CB 0.704 63.880 63.200 -0.040 0.000 1.139 152 S HN 2.364 nan 8.310 nan 0.000 0.472 153 G N 0.479 109.283 108.800 0.006 0.000 3.101 153 G HA2 0.473 4.579 3.960 0.243 0.000 0.272 153 G HA3 0.473 4.579 3.960 0.243 0.000 0.272 153 G C -0.255 174.659 174.900 0.023 0.000 0.801 153 G CA -0.008 45.100 45.100 0.013 0.000 1.978 153 G HN 0.621 nan 8.290 nan 0.000 0.591 154 E N 2.332 122.546 120.200 0.023 0.000 2.352 154 E HA 0.200 4.696 4.350 0.243 0.000 0.280 154 E C 0.822 177.443 176.600 0.035 0.000 0.930 154 E CA -0.858 55.558 56.400 0.026 0.000 0.765 154 E CB 1.762 31.473 29.700 0.019 0.000 1.219 154 E HN 0.109 nan 8.360 nan 0.000 0.434 155 M N 3.883 123.502 119.600 0.031 0.000 2.073 155 M HA -0.155 4.471 4.480 0.243 0.000 0.258 155 M C 1.268 177.604 176.300 0.061 0.000 1.070 155 M CA 2.100 57.419 55.300 0.032 0.000 1.103 155 M CB -0.255 32.345 32.600 -0.000 0.000 1.321 155 M HN 0.598 nan 8.290 nan 0.000 0.405 156 M N -0.266 119.368 119.600 0.056 0.000 2.319 156 M HA 0.105 4.731 4.480 0.243 0.000 0.265 156 M C 2.281 178.655 176.300 0.123 0.000 1.068 156 M CA 1.496 56.860 55.300 0.106 0.000 1.118 156 M CB -2.071 30.571 32.600 0.069 0.000 1.395 156 M HN 0.485 nan 8.290 nan 0.000 0.435 157 A N -0.470 122.394 122.820 0.073 0.000 1.970 157 A HA -0.039 4.427 4.320 0.243 0.000 0.216 157 A C 2.255 179.877 177.584 0.062 0.000 1.170 157 A CA 1.017 53.086 52.037 0.053 0.000 0.645 157 A CB -0.412 18.603 19.000 0.026 0.000 0.816 157 A HN 0.426 nan 8.150 nan 0.000 0.447 158 M N -2.425 117.222 119.600 0.078 0.000 2.200 158 M HA -0.051 4.575 4.480 0.243 0.000 0.265 158 M C 2.155 178.528 176.300 0.121 0.000 1.066 158 M CA 1.510 56.858 55.300 0.080 0.000 1.127 158 M CB -0.372 32.272 32.600 0.073 0.000 1.379 158 M HN 0.626 nan 8.290 nan 0.000 0.420 159 Y N 0.779 121.084 120.300 0.009 0.000 2.145 159 Y HA -0.285 4.413 4.550 0.246 0.000 0.286 159 Y C 2.391 178.297 175.900 0.009 0.000 1.145 159 Y CA 1.567 59.673 58.100 0.010 0.000 1.148 159 Y CB -0.068 38.398 38.460 0.010 0.000 0.981 159 Y HN 0.204 nan 8.280 nan 0.000 0.507 160 A N 0.426 123.258 122.820 0.020 0.000 1.933 160 A HA -0.181 4.285 4.320 0.243 0.000 0.218 160 A C 2.339 179.881 177.584 -0.069 0.000 1.175 160 A CA 1.729 53.724 52.037 -0.069 0.000 0.628 160 A CB -1.408 17.595 19.000 0.005 0.000 0.814 160 A HN 0.620 nan 8.150 nan 0.000 0.444 161 A N 0.078 122.885 122.820 -0.021 0.000 1.902 161 A HA -0.222 4.244 4.320 0.243 0.000 0.217 161 A C 2.078 179.632 177.584 -0.050 0.000 1.181 161 A CA 1.720 53.747 52.037 -0.016 0.000 0.623 161 A CB -0.703 18.303 19.000 0.010 0.000 0.818 161 A HN 0.669 nan 8.150 nan 0.000 0.443 162 N N -0.200 118.461 118.700 -0.064 0.000 2.244 162 N HA -0.138 4.748 4.740 0.243 0.000 0.183 162 N C 1.505 176.933 175.510 -0.137 0.000 1.016 162 N CA 1.469 54.472 53.050 -0.078 0.000 0.866 162 N CB -0.229 38.232 38.487 -0.042 0.000 0.980 162 N HN 0.689 nan 8.380 nan 0.000 0.430 163 N N 0.389 118.955 118.700 -0.223 0.000 2.142 163 N HA -0.031 4.855 4.740 0.243 0.000 0.186 163 N C 1.872 177.296 175.510 -0.143 0.000 1.023 163 N CA 0.851 53.766 53.050 -0.225 0.000 0.852 163 N CB 0.042 38.341 38.487 -0.313 0.000 0.998 163 N HN 0.196 nan 8.380 nan 0.000 0.424 164 I N 0.576 121.071 120.570 -0.124 0.000 2.264 164 I HA -0.252 4.064 4.170 0.243 0.000 0.248 164 I C 2.064 178.090 176.117 -0.152 0.000 1.111 164 I CA 0.889 62.100 61.300 -0.147 0.000 1.382 164 I CB -0.170 37.757 38.000 -0.121 0.000 1.060 164 I HN 0.097 nan 8.210 nan 0.000 0.418 165 S N 0.470 116.103 115.700 -0.112 0.000 2.368 165 S HA -0.155 4.461 4.470 0.243 0.000 0.224 165 S C 1.941 176.485 174.600 -0.093 0.000 1.029 165 S CA 1.182 59.325 58.200 -0.094 0.000 0.988 165 S CB -0.144 63.016 63.200 -0.066 0.000 0.838 165 S HN 0.381 nan 8.310 nan 0.000 0.462 166 K N 0.733 121.075 120.400 -0.097 0.000 2.147 166 K HA -0.045 4.421 4.320 0.243 0.000 0.205 166 K C 2.275 178.807 176.600 -0.113 0.000 1.049 166 K CA 1.025 57.254 56.287 -0.097 0.000 0.936 166 K CB -0.422 32.020 32.500 -0.096 0.000 0.722 166 K HN 0.418 nan 8.250 nan 0.000 0.446 167 G N 1.413 110.150 108.800 -0.105 0.000 2.402 167 G HA2 -0.212 3.894 3.960 0.243 0.000 0.216 167 G HA3 -0.212 3.894 3.960 0.243 0.000 0.216 167 G C 1.488 176.354 174.900 -0.056 0.000 1.162 167 G CA 0.585 45.639 45.100 -0.077 0.000 0.777 167 G HN 0.132 nan 8.290 nan 0.000 0.539 168 I N 0.382 120.906 120.570 -0.076 0.000 2.252 168 I HA -0.129 4.187 4.170 0.243 0.000 0.245 168 I C 2.746 178.832 176.117 -0.050 0.000 1.102 168 I CA 0.372 61.645 61.300 -0.044 0.000 1.385 168 I CB -0.270 37.680 38.000 -0.085 0.000 1.064 168 I HN 0.002 nan 8.210 nan 0.000 0.414 169 V N 1.140 121.003 119.914 -0.085 0.000 2.392 169 V HA -0.309 3.957 4.120 0.243 0.000 0.249 169 V C 2.552 178.560 176.094 -0.144 0.000 1.059 169 V CA 1.914 64.159 62.300 -0.091 0.000 1.051 169 V CB -0.678 31.094 31.823 -0.085 0.000 0.658 169 V HN 0.366 nan 8.190 nan 0.000 0.455 170 K N 0.252 120.503 120.400 -0.248 0.000 2.032 170 K HA -0.184 4.282 4.320 0.243 0.000 0.209 170 K C 1.423 177.695 176.600 -0.547 0.000 1.048 170 K CA 1.920 57.927 56.287 -0.466 0.000 0.927 170 K CB -0.401 31.668 32.500 -0.718 0.000 0.712 170 K HN 0.556 nan 8.250 nan 0.000 0.441 171 Y N -0.300 119.974 120.300 -0.042 0.000 2.625 171 Y HA 0.412 5.109 4.550 0.245 0.000 0.285 171 Y C 1.447 177.324 175.900 -0.038 0.000 1.168 171 Y CA -0.078 57.999 58.100 -0.039 0.000 1.250 171 Y CB -0.365 38.069 38.460 -0.043 0.000 1.130 171 Y HN 0.098 nan 8.280 nan 0.000 0.526 172 A N 0.618 123.459 122.820 0.035 0.000 1.902 172 A HA -0.220 4.246 4.320 0.243 0.000 0.217 172 A C 2.073 179.670 177.584 0.021 0.000 1.181 172 A CA 1.954 54.001 52.037 0.018 0.000 0.623 172 A CB -0.461 18.530 19.000 -0.015 0.000 0.818 172 A HN 0.545 nan 8.150 nan 0.000 0.443 173 N N 0.182 118.893 118.700 0.019 0.000 2.331 173 N HA -0.108 4.778 4.740 0.243 0.000 0.180 173 N C 1.774 177.303 175.510 0.031 0.000 1.019 173 N CA 1.358 54.418 53.050 0.017 0.000 0.881 173 N CB -0.111 38.380 38.487 0.006 0.000 0.972 173 N HN 0.658 nan 8.380 nan 0.000 0.435 174 S N -0.387 115.350 115.700 0.063 0.000 2.527 174 S HA 0.245 4.861 4.470 0.243 0.000 0.222 174 S C 0.908 175.526 174.600 0.030 0.000 0.985 174 S CA 0.320 58.555 58.200 0.059 0.000 0.921 174 S CB 0.591 63.857 63.200 0.110 0.000 0.772 174 S HN 0.342 nan 8.310 nan 0.000 0.529 175 G N 0.711 109.528 108.800 0.028 0.000 2.500 175 G HA2 0.404 4.510 3.960 0.243 0.000 0.299 175 G HA3 0.404 4.510 3.960 0.243 0.000 0.299 175 G C -0.422 174.481 174.900 0.004 0.000 1.242 175 G CA -0.052 45.052 45.100 0.006 0.000 0.859 175 G HN 0.516 nan 8.290 nan 0.000 0.481 176 S N -0.336 115.360 115.700 -0.006 0.000 2.573 176 S HA 0.343 4.959 4.470 0.243 0.000 0.244 176 S C 0.609 175.202 174.600 -0.010 0.000 0.984 176 S CA 0.312 58.507 58.200 -0.008 0.000 1.001 176 S CB -0.238 62.955 63.200 -0.012 0.000 0.788 176 S HN 1.589 nan 8.310 nan 0.000 0.456 177 V N 0.549 120.459 119.914 -0.006 0.000 2.405 177 V HA 0.650 4.916 4.120 0.243 0.000 0.264 177 V C -0.104 175.976 176.094 -0.024 0.000 1.048 177 V CA -0.664 61.629 62.300 -0.013 0.000 0.966 177 V CB -0.134 31.687 31.823 -0.003 0.000 1.015 177 V HN 0.286 nan 8.190 nan 0.000 0.477 178 R N 3.646 124.120 120.500 -0.044 0.000 2.837 178 R HA 0.603 5.089 4.340 0.243 0.000 0.271 178 R C -1.116 175.117 176.300 -0.112 0.000 0.993 178 R CA -1.219 54.844 56.100 -0.062 0.000 0.931 178 R CB 2.214 32.486 30.300 -0.047 0.000 1.206 178 R HN 0.725 nan 8.270 nan 0.000 0.474 179 L N 1.451 122.606 121.223 -0.114 0.000 2.283 179 L HA 0.369 4.855 4.340 0.243 0.000 0.287 179 L C 1.053 177.804 176.870 -0.198 0.000 1.073 179 L CA 0.528 55.274 54.840 -0.158 0.000 0.822 179 L CB 1.023 43.022 42.059 -0.099 0.000 1.186 179 L HN 0.887 nan 8.230 nan 0.000 0.436 180 G N 2.957 111.500 108.800 -0.429 0.000 2.777 180 G HA2 0.472 4.578 3.960 0.243 0.000 0.211 180 G HA3 0.472 4.578 3.960 0.243 0.000 0.211 180 G C 0.539 175.372 174.900 -0.111 0.000 1.149 180 G CA 0.535 45.364 45.100 -0.452 0.000 0.785 180 G HN 1.147 nan 8.290 nan 0.000 0.536 181 G N -1.099 107.667 108.800 -0.057 0.000 2.361 181 G HA2 0.252 4.358 3.960 0.243 0.000 0.305 181 G HA3 0.252 4.358 3.960 0.243 0.000 0.305 181 G C -1.417 173.590 174.900 0.179 0.000 1.367 181 G CA -1.092 44.096 45.100 0.146 0.000 0.951 181 G HN 0.363 nan 8.290 nan 0.000 0.615 182 L N 0.313 121.628 121.223 0.154 0.000 2.307 182 L HA 0.647 5.133 4.340 0.243 0.000 0.284 182 L C 0.046 177.000 176.870 0.141 0.000 1.023 182 L CA -0.876 54.041 54.840 0.130 0.000 0.810 182 L CB 1.729 43.835 42.059 0.078 0.000 1.231 182 L HN 0.400 nan 8.230 nan 0.000 0.423 183 I N 2.394 123.039 120.570 0.126 0.000 2.354 183 I HA 0.204 4.520 4.170 0.243 0.000 0.292 183 I C -0.170 175.958 176.117 0.018 0.000 0.989 183 I CA -0.376 60.979 61.300 0.092 0.000 1.188 183 I CB 1.910 39.964 38.000 0.090 0.000 1.342 183 I HN 0.608 nan 8.210 nan 0.000 0.457 184 C N 6.931 126.203 119.300 -0.046 0.000 2.225 184 C HA 0.357 4.963 4.460 0.243 0.000 0.328 184 C C 0.163 174.943 174.990 -0.349 0.000 1.187 184 C CA -0.670 58.250 59.018 -0.163 0.000 1.665 184 C CB -1.069 26.594 27.740 -0.127 0.000 2.253 184 C HN 0.640 nan 8.230 nan 0.000 0.497 185 N N 3.876 122.439 118.700 -0.228 0.000 2.415 185 N HA 0.120 5.006 4.740 0.243 0.000 0.250 185 N C 0.039 175.379 175.510 -0.283 0.000 1.127 185 N CA 0.429 53.336 53.050 -0.239 0.000 0.945 185 N CB 1.206 39.625 38.487 -0.112 0.000 1.196 185 N HN 0.783 nan 8.380 nan 0.000 0.499 186 S N 1.609 117.016 115.700 -0.488 0.000 2.558 186 S HA -0.040 4.576 4.470 0.243 0.000 0.293 186 S C 1.221 175.746 174.600 -0.126 0.000 1.292 186 S CA -0.108 57.868 58.200 -0.372 0.000 1.063 186 S CB 0.306 63.262 63.200 -0.407 0.000 0.831 186 S HN 0.656 nan 8.310 nan 0.000 0.499 187 R N 3.377 123.852 120.500 -0.042 0.000 2.543 187 R HA 0.303 4.789 4.340 0.243 0.000 0.323 187 R C 0.354 176.672 176.300 0.031 0.000 1.002 187 R CA 0.095 56.192 56.100 -0.006 0.000 1.106 187 R CB -0.943 29.355 30.300 -0.004 0.000 1.280 187 R HN 0.862 nan 8.270 nan 0.000 0.549 188 N N 1.345 120.086 118.700 0.068 0.000 2.681 188 N HA -0.183 4.703 4.740 0.243 0.000 0.250 188 N C -0.621 174.933 175.510 0.074 0.000 1.133 188 N CA 1.072 54.175 53.050 0.088 0.000 0.732 188 N CB -0.678 37.843 38.487 0.057 0.000 1.107 188 N HN 0.681 nan 8.380 nan 0.000 0.559 189 T N -3.176 111.425 114.554 0.077 0.000 2.899 189 T HA 0.159 4.654 4.350 0.243 0.000 0.295 189 T C 0.891 175.634 174.700 0.071 0.000 1.033 189 T CA -0.549 61.589 62.100 0.064 0.000 1.084 189 T CB 1.523 70.426 68.868 0.058 0.000 0.979 189 T HN -0.094 nan 8.240 nan 0.000 0.532 190 D N 0.840 121.275 120.400 0.058 0.000 2.177 190 D HA -0.139 4.647 4.640 0.243 0.000 0.189 190 D C 1.775 178.107 176.300 0.054 0.000 1.002 190 D CA 1.475 55.506 54.000 0.052 0.000 0.845 190 D CB 0.074 40.906 40.800 0.053 0.000 0.960 190 D HN 0.464 nan 8.370 nan 0.000 0.447 191 R N 0.596 121.148 120.500 0.087 0.000 2.466 191 R HA 0.140 4.626 4.340 0.243 0.000 0.279 191 R C 1.399 177.700 176.300 0.001 0.000 0.976 191 R CA -0.096 56.066 56.100 0.104 0.000 1.081 191 R CB 0.100 30.587 30.300 0.313 0.000 1.215 191 R HN 0.393 nan 8.270 nan 0.000 0.546 192 E N 1.818 122.035 120.200 0.030 0.000 2.086 192 E HA -0.239 4.257 4.350 0.243 0.000 0.200 192 E C 1.062 177.704 176.600 0.071 0.000 1.012 192 E CA 2.063 58.503 56.400 0.067 0.000 0.812 192 E CB 0.267 30.089 29.700 0.204 0.000 0.743 192 E HN 0.366 nan 8.360 nan 0.000 0.453 193 D N 0.169 120.567 120.400 -0.003 0.000 2.097 193 D HA -0.214 4.572 4.640 0.243 0.000 0.195 193 D C 1.552 177.777 176.300 -0.124 0.000 0.989 193 D CA 1.328 55.270 54.000 -0.097 0.000 0.827 193 D CB -0.666 39.812 40.800 -0.537 0.000 0.966 193 D HN 0.327 nan 8.370 nan 0.000 0.456 194 E N -0.189 119.903 120.200 -0.180 0.000 2.106 194 E HA -0.100 4.396 4.350 0.243 0.000 0.192 194 E C 2.153 178.400 176.600 -0.589 0.000 0.984 194 E CA 0.413 56.679 56.400 -0.225 0.000 0.806 194 E CB -0.135 29.551 29.700 -0.024 0.000 0.750 194 E HN 0.165 nan 8.360 nan 0.000 0.458 195 L N 1.064 121.756 121.223 -0.885 0.000 2.017 195 L HA -0.163 4.323 4.340 0.243 0.000 0.208 195 L C 1.957 178.576 176.870 -0.419 0.000 1.073 195 L CA 1.576 55.794 54.840 -1.036 0.000 0.745 195 L CB -0.226 41.449 42.059 -0.639 0.000 0.894 195 L HN 0.110 nan 8.230 nan 0.000 0.432 196 I N -0.562 119.884 120.570 -0.207 0.000 2.546 196 I HA -0.199 4.117 4.170 0.243 0.000 0.255 196 I C 2.550 178.633 176.117 -0.058 0.000 1.163 196 I CA 1.106 62.359 61.300 -0.078 0.000 1.457 196 I CB -0.821 37.183 38.000 0.007 0.000 1.092 196 I HN 0.296 nan 8.210 nan 0.000 0.434 197 I N 0.923 121.446 120.570 -0.078 0.000 2.315 197 I HA -0.228 4.087 4.170 0.243 0.000 0.248 197 I C 2.672 178.769 176.117 -0.033 0.000 1.117 197 I CA 1.139 62.417 61.300 -0.037 0.000 1.404 197 I CB -0.281 37.699 38.000 -0.033 0.000 1.071 197 I HN 0.098 nan 8.210 nan 0.000 0.419 198 A N 0.503 123.274 122.820 -0.082 0.000 1.930 198 A HA -0.187 4.279 4.320 0.243 0.000 0.217 198 A C 2.226 179.816 177.584 0.010 0.000 1.175 198 A CA 1.309 53.342 52.037 -0.006 0.000 0.627 198 A CB -0.633 18.381 19.000 0.023 0.000 0.815 198 A HN 0.377 nan 8.150 nan 0.000 0.443 199 L N -0.366 120.843 121.223 -0.024 0.000 2.056 199 L HA 0.022 4.508 4.340 0.243 0.000 0.207 199 L C 2.650 179.527 176.870 0.012 0.000 1.078 199 L CA 2.002 56.844 54.840 0.003 0.000 0.749 199 L CB -0.606 41.449 42.059 -0.006 0.000 0.901 199 L HN 0.312 nan 8.230 nan 0.000 0.433 200 A N -0.576 122.249 122.820 0.009 0.000 1.972 200 A HA -0.240 4.226 4.320 0.243 0.000 0.219 200 A C 2.061 179.658 177.584 0.023 0.000 1.169 200 A CA 2.136 54.185 52.037 0.020 0.000 0.635 200 A CB -0.941 18.077 19.000 0.029 0.000 0.810 200 A HN 0.666 nan 8.150 nan 0.000 0.446 201 N N -0.665 118.050 118.700 0.024 0.000 2.207 201 N HA -0.074 4.812 4.740 0.243 0.000 0.182 201 N C 1.714 177.241 175.510 0.028 0.000 1.020 201 N CA 0.971 54.038 53.050 0.028 0.000 0.858 201 N CB -0.018 38.490 38.487 0.035 0.000 0.991 201 N HN 0.192 nan 8.380 nan 0.000 0.427 202 K N 0.921 121.340 120.400 0.030 0.000 2.097 202 K HA -0.029 4.437 4.320 0.243 0.000 0.206 202 K C 1.735 178.347 176.600 0.019 0.000 1.049 202 K CA 0.780 57.084 56.287 0.029 0.000 0.933 202 K CB -0.407 32.115 32.500 0.036 0.000 0.717 202 K HN 0.294 nan 8.250 nan 0.000 0.442 203 L N -0.224 121.009 121.223 0.016 0.000 2.465 203 L HA -0.038 4.448 4.340 0.243 0.000 0.224 203 L C 1.232 178.105 176.870 0.004 0.000 1.145 203 L CA 0.772 55.616 54.840 0.006 0.000 0.834 203 L CB -0.374 41.687 42.059 0.004 0.000 0.944 203 L HN 0.436 nan 8.230 nan 0.000 0.451 204 G N -0.435 108.371 108.800 0.011 0.000 2.157 204 G HA2 -0.278 3.827 3.960 0.243 0.000 0.248 204 G HA3 -0.278 3.827 3.960 0.243 0.000 0.248 204 G C 0.358 175.266 174.900 0.012 0.000 0.979 204 G CA 0.472 45.578 45.100 0.010 0.000 0.650 204 G HN 0.325 nan 8.290 nan 0.000 0.529 205 T N -0.986 113.578 114.554 0.016 0.000 2.735 205 T HA 0.702 5.198 4.350 0.243 0.000 0.262 205 T C 0.085 174.809 174.700 0.039 0.000 0.955 205 T CA 0.694 62.809 62.100 0.024 0.000 1.022 205 T CB 1.121 69.999 68.868 0.016 0.000 1.455 205 T HN 0.549 nan 8.240 nan 0.000 0.583 206 Q N 0.335 120.170 119.800 0.058 0.000 2.495 206 Q HA 0.599 5.085 4.340 0.243 0.000 0.283 206 Q C -0.824 175.224 176.000 0.081 0.000 1.097 206 Q CA -0.831 55.012 55.803 0.066 0.000 0.836 206 Q CB 1.171 29.956 28.738 0.078 0.000 1.426 206 Q HN 0.629 nan 8.270 nan 0.000 0.459 207 M N 1.997 121.644 119.600 0.077 0.000 2.261 207 M HA 0.288 4.914 4.480 0.243 0.000 0.349 207 M C -0.296 176.078 176.300 0.124 0.000 1.305 207 M CA -0.218 55.139 55.300 0.094 0.000 1.240 207 M CB 0.191 32.837 32.600 0.078 0.000 1.394 207 M HN 0.947 nan 8.290 nan 0.000 0.438 208 I N 3.439 124.105 120.570 0.160 0.000 2.567 208 I HA -0.136 4.180 4.170 0.243 0.000 0.257 208 I C -0.103 176.150 176.117 0.228 0.000 1.184 208 I CA 1.298 62.706 61.300 0.180 0.000 1.451 208 I CB -0.010 38.116 38.000 0.211 0.000 1.089 208 I HN 0.780 nan 8.210 nan 0.000 0.441 209 H N -2.024 117.095 119.070 0.081 0.000 3.060 209 H HA 0.263 4.965 4.556 0.242 0.000 0.330 209 H C -1.739 173.660 175.328 0.119 0.000 1.305 209 H CA -0.989 55.108 56.048 0.080 0.000 1.209 209 H CB 0.951 30.733 29.762 0.034 0.000 1.913 209 H HN -0.104 nan 8.280 nan 0.000 0.534 210 F N 4.084 123.729 119.950 -0.508 0.000 2.402 210 F HA 0.542 5.218 4.527 0.248 0.000 0.355 210 F C -1.074 174.531 175.800 -0.324 0.000 1.123 210 F CA -0.572 57.242 58.000 -0.310 0.000 1.021 210 F CB 0.774 39.613 39.000 -0.267 0.000 1.160 210 F HN 0.288 nan 8.300 nan 0.000 0.451 211 V N 8.938 128.625 119.914 -0.379 0.000 2.348 211 V HA 0.317 4.583 4.120 0.243 0.000 0.270 211 V C -1.904 173.975 176.094 -0.360 0.000 1.037 211 V CA -1.564 60.603 62.300 -0.221 0.000 0.872 211 V CB 0.673 32.447 31.823 -0.082 0.000 1.002 211 V HN 0.592 nan 8.190 nan 0.000 0.464 212 P HA 0.219 nan 4.420 nan 0.000 0.276 212 P C -0.565 176.705 177.300 -0.050 0.000 1.261 212 P CA -0.819 62.266 63.100 -0.026 0.000 0.800 212 P CB 1.133 32.914 31.700 0.135 0.000 1.066 213 R N 1.602 122.098 120.500 -0.007 0.000 2.248 213 R HA 0.208 4.694 4.340 0.243 0.000 0.328 213 R C -0.584 175.724 176.300 0.014 0.000 1.067 213 R CA 0.095 56.194 56.100 -0.002 0.000 0.924 213 R CB -0.146 30.159 30.300 0.007 0.000 1.013 213 R HN 0.462 nan 8.270 nan 0.000 0.454 214 D N 2.732 123.140 120.400 0.014 0.000 2.879 214 D HA 0.041 4.827 4.640 0.243 0.000 0.236 214 D C 0.138 176.455 176.300 0.028 0.000 1.171 214 D CA -0.531 53.483 54.000 0.022 0.000 0.868 214 D CB 1.768 42.580 40.800 0.020 0.000 1.598 214 D HN 0.515 nan 8.370 nan 0.000 0.497 215 N N 1.954 120.670 118.700 0.027 0.000 2.443 215 N HA -0.143 4.743 4.740 0.243 0.000 0.184 215 N C 1.637 177.167 175.510 0.033 0.000 1.037 215 N CA 0.763 53.827 53.050 0.023 0.000 0.896 215 N CB 0.173 38.673 38.487 0.021 0.000 0.959 215 N HN 0.210 nan 8.380 nan 0.000 0.442 216 V N -0.636 119.315 119.914 0.062 0.000 2.759 216 V HA -0.132 4.134 4.120 0.243 0.000 0.256 216 V C 1.798 177.935 176.094 0.072 0.000 1.080 216 V CA 1.174 63.539 62.300 0.108 0.000 1.101 216 V CB -0.228 31.683 31.823 0.147 0.000 0.698 216 V HN 0.191 nan 8.190 nan 0.000 0.477 217 V N -0.152 119.799 119.914 0.060 0.000 2.261 217 V HA -0.287 3.979 4.120 0.243 0.000 0.246 217 V C 2.510 178.587 176.094 -0.030 0.000 1.047 217 V CA 2.354 64.681 62.300 0.046 0.000 1.015 217 V CB -0.831 31.032 31.823 0.068 0.000 0.642 217 V HN 0.511 nan 8.190 nan 0.000 0.446 218 Q N -0.137 119.644 119.800 -0.032 0.000 2.084 218 Q HA -0.136 4.350 4.340 0.243 0.000 0.202 218 Q C 2.355 178.285 176.000 -0.116 0.000 0.978 218 Q CA 1.591 57.358 55.803 -0.061 0.000 0.844 218 Q CB -0.428 28.288 28.738 -0.037 0.000 0.898 218 Q HN 0.535 nan 8.270 nan 0.000 0.426 219 R N -0.274 120.148 120.500 -0.131 0.000 2.096 219 R HA -0.052 4.434 4.340 0.243 0.000 0.235 219 R C 2.142 178.108 176.300 -0.555 0.000 1.127 219 R CA 1.265 57.221 56.100 -0.240 0.000 0.968 219 R CB -0.391 29.839 30.300 -0.118 0.000 0.861 219 R HN 0.271 nan 8.270 nan 0.000 0.440 220 A N 1.587 124.064 122.820 -0.571 0.000 1.897 220 A HA -0.176 4.290 4.320 0.243 0.000 0.215 220 A C 1.981 179.354 177.584 -0.351 0.000 1.181 220 A CA 1.471 53.102 52.037 -0.676 0.000 0.620 220 A CB -0.351 18.491 19.000 -0.264 0.000 0.821 220 A HN 0.524 nan 8.150 nan 0.000 0.443 221 E N -0.488 119.584 120.200 -0.214 0.000 2.285 221 E HA -0.019 4.477 4.350 0.243 0.000 0.194 221 E C 1.711 178.234 176.600 -0.128 0.000 0.997 221 E CA 0.712 57.028 56.400 -0.140 0.000 0.845 221 E CB -0.297 29.344 29.700 -0.098 0.000 0.782 221 E HN 0.570 nan 8.360 nan 0.000 0.491 222 I N 0.945 121.424 120.570 -0.152 0.000 2.830 222 I HA -0.104 4.212 4.170 0.243 0.000 0.263 222 I C 1.869 177.909 176.117 -0.128 0.000 1.230 222 I CA 0.550 61.778 61.300 -0.121 0.000 1.480 222 I CB 0.099 38.032 38.000 -0.113 0.000 1.095 222 I HN 0.043 nan 8.210 nan 0.000 0.455 223 R N 0.643 121.035 120.500 -0.181 0.000 2.334 223 R HA 0.194 4.680 4.340 0.243 0.000 0.220 223 R C 0.039 176.274 176.300 -0.110 0.000 0.917 223 R CA -0.111 55.893 56.100 -0.160 0.000 1.073 223 R CB 0.176 30.344 30.300 -0.219 0.000 1.056 223 R HN 0.194 nan 8.270 nan 0.000 0.506 224 R N 0.928 121.383 120.500 -0.074 0.000 3.423 224 R HA -0.151 4.335 4.340 0.243 0.000 0.271 224 R C -0.284 176.060 176.300 0.073 0.000 1.093 224 R CA 1.121 57.218 56.100 -0.005 0.000 0.730 224 R CB -1.904 28.416 30.300 0.033 0.000 1.190 224 R HN 0.341 nan 8.270 nan 0.000 0.437 225 M N -3.004 116.592 119.600 -0.007 0.000 2.569 225 M HA 0.444 5.070 4.480 0.243 0.000 0.279 225 M C 0.084 176.336 176.300 -0.081 0.000 1.253 225 M CA -0.962 54.345 55.300 0.011 0.000 0.867 225 M CB 2.092 34.733 32.600 0.069 0.000 1.727 225 M HN 0.044 nan 8.290 nan 0.000 0.467 226 T N -0.803 113.680 114.554 -0.118 0.000 2.898 226 T HA 0.325 4.821 4.350 0.243 0.000 0.301 226 T C 1.091 175.744 174.700 -0.079 0.000 1.049 226 T CA -0.724 61.280 62.100 -0.159 0.000 1.095 226 T CB 1.186 69.917 68.868 -0.229 0.000 0.976 226 T HN 0.507 nan 8.240 nan 0.000 0.539 227 V N 2.065 121.965 119.914 -0.023 0.000 2.469 227 V HA -0.146 4.120 4.120 0.243 0.000 0.251 227 V C 2.516 178.658 176.094 0.080 0.000 1.064 227 V CA 1.296 63.675 62.300 0.132 0.000 1.066 227 V CB -0.876 31.094 31.823 0.246 0.000 0.667 227 V HN 0.801 nan 8.190 nan 0.000 0.461 228 I N 0.007 120.569 120.570 -0.013 0.000 2.226 228 I HA -0.226 4.090 4.170 0.243 0.000 0.245 228 I C 2.467 178.502 176.117 -0.136 0.000 1.100 228 I CA 1.904 63.185 61.300 -0.031 0.000 1.374 228 I CB -0.896 37.090 38.000 -0.024 0.000 1.057 228 I HN 0.516 nan 8.210 nan 0.000 0.413 229 E N 0.107 120.108 120.200 -0.332 0.000 2.042 229 E HA -0.233 4.263 4.350 0.243 0.000 0.189 229 E C 2.414 178.947 176.600 -0.112 0.000 0.974 229 E CA 0.596 56.740 56.400 -0.426 0.000 0.806 229 E CB -0.241 29.032 29.700 -0.713 0.000 0.769 229 E HN 0.316 nan 8.360 nan 0.000 0.451 230 Y N 1.533 121.738 120.300 -0.157 0.000 2.030 230 Y HA -0.206 4.490 4.550 0.243 0.000 0.274 230 Y C 0.648 176.516 175.900 -0.054 0.000 1.153 230 Y CA 2.067 60.113 58.100 -0.089 0.000 1.115 230 Y CB 0.042 38.458 38.460 -0.073 0.000 0.969 230 Y HN -0.014 nan 8.280 nan 0.000 0.488 231 D N -0.101 120.163 120.400 -0.227 0.000 2.400 231 D HA 0.229 5.015 4.640 0.243 0.000 0.272 231 D C -2.103 174.147 176.300 -0.084 0.000 1.220 231 D CA -2.399 51.434 54.000 -0.278 0.000 0.897 231 D CB 1.011 41.618 40.800 -0.321 0.000 1.134 231 D HN 0.076 nan 8.370 nan 0.000 0.507 232 P HA -0.153 nan 4.420 nan 0.000 0.219 232 P C 0.490 177.788 177.300 -0.003 0.000 1.146 232 P CA 0.910 64.004 63.100 -0.010 0.000 0.808 232 P CB 0.124 31.825 31.700 0.003 0.000 0.779 233 K N -0.939 119.446 120.400 -0.024 0.000 2.675 233 K HA 0.517 4.983 4.320 0.243 0.000 0.213 233 K C 0.462 177.054 176.600 -0.014 0.000 1.074 233 K CA -0.474 55.804 56.287 -0.015 0.000 1.172 233 K CB 0.310 32.797 32.500 -0.020 0.000 0.927 233 K HN -0.095 nan 8.250 nan 0.000 0.471 234 A N 1.595 124.411 122.820 -0.005 0.000 2.271 234 A HA 0.261 4.727 4.320 0.243 0.000 0.288 234 A C 0.927 178.517 177.584 0.009 0.000 1.094 234 A CA -0.510 51.530 52.037 0.005 0.000 0.828 234 A CB 0.670 19.687 19.000 0.029 0.000 1.091 234 A HN 0.267 nan 8.150 nan 0.000 0.493 235 K N -0.358 120.045 120.400 0.005 0.000 2.057 235 K HA -0.183 4.283 4.320 0.243 0.000 0.207 235 K C 2.018 178.604 176.600 -0.023 0.000 1.049 235 K CA 1.876 58.160 56.287 -0.004 0.000 0.931 235 K CB -0.053 32.445 32.500 -0.003 0.000 0.714 235 K HN 0.710 nan 8.250 nan 0.000 0.440 236 Q N 0.886 120.670 119.800 -0.027 0.000 2.124 236 Q HA -0.066 4.420 4.340 0.243 0.000 0.202 236 Q C 1.861 177.794 176.000 -0.111 0.000 0.977 236 Q CA 1.668 57.405 55.803 -0.109 0.000 0.850 236 Q CB -0.248 28.468 28.738 -0.036 0.000 0.901 236 Q HN 0.328 nan 8.270 nan 0.000 0.429 237 A N 0.413 123.266 122.820 0.055 0.000 1.978 237 A HA -0.209 4.257 4.320 0.243 0.000 0.220 237 A C 1.708 179.332 177.584 0.067 0.000 1.170 237 A CA 1.836 53.956 52.037 0.137 0.000 0.636 237 A CB -0.562 18.495 19.000 0.096 0.000 0.810 237 A HN 0.457 nan 8.150 nan 0.000 0.448 238 D N -0.734 119.671 120.400 0.007 0.000 2.277 238 D HA -0.073 4.713 4.640 0.243 0.000 0.208 238 D C 1.551 177.830 176.300 -0.034 0.000 0.962 238 D CA 0.569 54.568 54.000 -0.002 0.000 0.865 238 D CB -0.056 40.745 40.800 0.002 0.000 0.939 238 D HN 0.463 nan 8.370 nan 0.000 0.510 239 E N 0.434 120.575 120.200 -0.098 0.000 2.072 239 E HA -0.149 4.347 4.350 0.243 0.000 0.191 239 E C 1.888 178.346 176.600 -0.237 0.000 0.985 239 E CA 0.754 57.097 56.400 -0.096 0.000 0.801 239 E CB -0.240 29.334 29.700 -0.211 0.000 0.750 239 E HN 0.447 nan 8.360 nan 0.000 0.452 240 Y N 0.795 121.061 120.300 -0.057 0.000 2.373 240 Y HA -0.013 4.686 4.550 0.248 0.000 0.293 240 Y C 2.421 178.225 175.900 -0.160 0.000 1.129 240 Y CA 0.640 58.665 58.100 -0.124 0.000 1.226 240 Y CB -0.210 38.201 38.460 -0.082 0.000 1.000 240 Y HN -0.047 nan 8.280 nan 0.000 0.549 241 R N -0.548 119.962 120.500 0.018 0.000 2.090 241 R HA -0.029 4.457 4.340 0.243 0.000 0.228 241 R C 2.440 178.688 176.300 -0.086 0.000 1.110 241 R CA 0.917 57.004 56.100 -0.021 0.000 0.973 241 R CB -0.383 29.920 30.300 0.006 0.000 0.869 241 R HN 0.268 nan 8.270 nan 0.000 0.440 242 A N 1.161 123.896 122.820 -0.142 0.000 1.930 242 A HA -0.143 4.323 4.320 0.243 0.000 0.217 242 A C 2.018 179.399 177.584 -0.339 0.000 1.175 242 A CA 0.971 52.900 52.037 -0.181 0.000 0.627 242 A CB -0.343 18.596 19.000 -0.102 0.000 0.815 242 A HN 0.240 nan 8.150 nan 0.000 0.443 243 L N -0.242 120.629 121.223 -0.587 0.000 2.027 243 L HA 0.045 4.531 4.340 0.243 0.000 0.206 243 L C 2.587 179.311 176.870 -0.243 0.000 1.074 243 L CA 2.250 56.805 54.840 -0.474 0.000 0.745 243 L CB -0.939 40.878 42.059 -0.403 0.000 0.898 243 L HN 0.292 nan 8.230 nan 0.000 0.433 244 A N -0.431 122.272 122.820 -0.195 0.000 1.940 244 A HA -0.249 4.217 4.320 0.243 0.000 0.219 244 A C 2.453 179.970 177.584 -0.110 0.000 1.176 244 A CA 1.872 53.806 52.037 -0.173 0.000 0.631 244 A CB -0.593 18.327 19.000 -0.132 0.000 0.814 244 A HN 0.485 nan 8.150 nan 0.000 0.446 245 R N 0.037 120.491 120.500 -0.077 0.000 2.062 245 R HA -0.007 4.479 4.340 0.243 0.000 0.229 245 R C 2.062 178.358 176.300 -0.007 0.000 1.128 245 R CA 1.919 58.005 56.100 -0.024 0.000 0.960 245 R CB -0.359 29.931 30.300 -0.016 0.000 0.855 245 R HN 0.531 nan 8.270 nan 0.000 0.432 246 K N -0.529 119.856 120.400 -0.026 0.000 2.097 246 K HA -0.098 4.368 4.320 0.243 0.000 0.206 246 K C 1.918 178.535 176.600 0.028 0.000 1.049 246 K CA 1.483 57.779 56.287 0.014 0.000 0.933 246 K CB -0.135 32.379 32.500 0.023 0.000 0.717 246 K HN 0.021 nan 8.250 nan 0.000 0.442 247 V N 0.895 120.784 119.914 -0.042 0.000 2.295 247 V HA -0.233 4.033 4.120 0.243 0.000 0.246 247 V C 2.250 178.409 176.094 0.107 0.000 1.049 247 V CA 1.523 63.787 62.300 -0.060 0.000 1.024 247 V CB -0.260 31.409 31.823 -0.257 0.000 0.648 247 V HN 0.086 nan 8.190 nan 0.000 0.447 248 V N 0.082 120.066 119.914 0.116 0.000 2.287 248 V HA -0.260 4.006 4.120 0.243 0.000 0.248 248 V C 2.054 178.261 176.094 0.189 0.000 1.053 248 V CA 2.248 64.699 62.300 0.251 0.000 1.027 248 V CB -0.631 31.313 31.823 0.202 0.000 0.646 248 V HN 0.544 nan 8.190 nan 0.000 0.447 249 D N -0.441 120.034 120.400 0.124 0.000 2.355 249 D HA 0.012 4.798 4.640 0.243 0.000 0.218 249 D C 0.854 177.220 176.300 0.110 0.000 1.004 249 D CA 0.146 54.207 54.000 0.102 0.000 0.880 249 D CB -0.512 40.333 40.800 0.075 0.000 0.911 249 D HN 0.406 nan 8.370 nan 0.000 0.528 250 N N 1.149 119.935 118.700 0.142 0.000 2.468 250 N HA -0.051 4.835 4.740 0.243 0.000 0.265 250 N C 0.813 176.408 175.510 0.142 0.000 1.199 250 N CA 0.361 53.507 53.050 0.160 0.000 0.928 250 N CB 0.535 39.170 38.487 0.247 0.000 1.059 250 N HN -0.277 nan 8.380 nan 0.000 0.467 251 K N 2.606 123.070 120.400 0.108 0.000 2.425 251 K HA 0.133 4.599 4.320 0.243 0.000 0.201 251 K C -0.158 176.483 176.600 0.069 0.000 1.128 251 K CA -0.179 56.157 56.287 0.081 0.000 1.000 251 K CB 0.119 32.656 32.500 0.061 0.000 0.961 251 K HN 0.463 nan 8.250 nan 0.000 0.555 252 L N 3.450 124.719 121.223 0.077 0.000 2.451 252 L HA 0.184 4.670 4.340 0.243 0.000 0.272 252 L C -0.885 176.010 176.870 0.042 0.000 1.258 252 L CA 0.431 55.306 54.840 0.058 0.000 1.132 252 L CB -1.107 40.992 42.059 0.067 0.000 1.361 252 L HN 0.015 nan 8.230 nan 0.000 0.438 253 L N 5.921 127.158 121.223 0.023 0.000 2.319 253 L HA 0.572 5.058 4.340 0.243 0.000 0.281 253 L C 0.012 176.874 176.870 -0.013 0.000 1.005 253 L CA -0.631 54.204 54.840 -0.008 0.000 0.828 253 L CB 1.723 43.779 42.059 -0.005 0.000 1.227 253 L HN 0.296 nan 8.230 nan 0.000 0.415 254 V N 0.565 120.462 119.914 -0.027 0.000 3.155 254 V HA 0.599 4.865 4.120 0.243 0.000 0.313 254 V C -0.374 175.702 176.094 -0.030 0.000 1.162 254 V CA -0.912 61.375 62.300 -0.021 0.000 1.048 254 V CB 2.566 34.382 31.823 -0.012 0.000 1.092 254 V HN 0.521 nan 8.190 nan 0.000 0.447 255 I N 3.683 124.240 120.570 -0.023 0.000 2.307 255 I HA 0.421 4.737 4.170 0.243 0.000 0.289 255 I C -2.045 174.056 176.117 -0.027 0.000 1.021 255 I CA -1.687 59.597 61.300 -0.027 0.000 1.224 255 I CB 1.827 39.814 38.000 -0.022 0.000 1.376 255 I HN 0.636 nan 8.210 nan 0.000 0.470 256 P HA 0.119 nan 4.420 nan 0.000 0.274 256 P C -1.128 176.157 177.300 -0.025 0.000 1.246 256 P CA -0.461 62.622 63.100 -0.028 0.000 0.795 256 P CB 0.761 32.439 31.700 -0.036 0.000 1.006 257 N N 1.341 120.031 118.700 -0.016 0.000 2.707 257 N HA 0.275 5.161 4.740 0.243 0.000 0.235 257 N C -2.509 172.994 175.510 -0.010 0.000 1.028 257 N CA -1.256 51.787 53.050 -0.012 0.000 0.906 257 N CB 0.406 38.891 38.487 -0.004 0.000 1.131 257 N HN 0.228 nan 8.380 nan 0.000 0.509 258 P HA 0.099 nan 4.420 nan 0.000 0.267 258 P C 0.409 177.710 177.300 0.001 0.000 1.205 258 P CA -0.095 62.997 63.100 -0.014 0.000 0.765 258 P CB 0.623 32.305 31.700 -0.030 0.000 0.828 259 I N -0.237 120.341 120.570 0.014 0.000 2.797 259 I HA 0.532 4.848 4.170 0.243 0.000 0.310 259 I C 0.588 176.728 176.117 0.039 0.000 0.990 259 I CA -0.749 60.567 61.300 0.028 0.000 1.228 259 I CB 1.257 39.280 38.000 0.038 0.000 1.406 259 I HN 0.259 nan 8.210 nan 0.000 0.534 260 T N 0.978 115.557 114.554 0.041 0.000 2.788 260 T HA 0.153 4.649 4.350 0.243 0.000 0.287 260 T C 0.978 175.719 174.700 0.068 0.000 1.007 260 T CA -0.636 61.493 62.100 0.049 0.000 1.005 260 T CB 1.022 69.911 68.868 0.036 0.000 1.012 260 T HN 0.688 nan 8.240 nan 0.000 0.530 261 M N 0.524 120.168 119.600 0.074 0.000 2.159 261 M HA -0.049 4.577 4.480 0.243 0.000 0.263 261 M C 1.516 177.841 176.300 0.042 0.000 1.063 261 M CA 1.496 56.836 55.300 0.068 0.000 1.110 261 M CB -1.652 30.974 32.600 0.043 0.000 1.374 261 M HN 0.760 nan 8.290 nan 0.000 0.411 262 D N -0.212 120.209 120.400 0.034 0.000 2.097 262 D HA -0.165 4.621 4.640 0.243 0.000 0.195 262 D C 1.855 178.175 176.300 0.035 0.000 0.989 262 D CA 1.354 55.371 54.000 0.027 0.000 0.827 262 D CB -0.041 40.772 40.800 0.022 0.000 0.966 262 D HN 0.471 nan 8.370 nan 0.000 0.456 263 E N -0.210 120.014 120.200 0.041 0.000 2.153 263 E HA -0.138 4.358 4.350 0.243 0.000 0.194 263 E C 1.854 178.491 176.600 0.061 0.000 0.988 263 E CA 0.258 56.686 56.400 0.048 0.000 0.811 263 E CB 0.007 29.735 29.700 0.046 0.000 0.746 263 E HN 0.167 nan 8.360 nan 0.000 0.466 264 L N 1.503 122.765 121.223 0.066 0.000 2.093 264 L HA -0.141 4.344 4.340 0.243 0.000 0.208 264 L C 1.739 178.650 176.870 0.067 0.000 1.085 264 L CA 1.781 56.666 54.840 0.076 0.000 0.755 264 L CB -0.111 42.005 42.059 0.096 0.000 0.904 264 L HN 0.010 nan 8.230 nan 0.000 0.435 265 E N -1.065 119.165 120.200 0.050 0.000 2.216 265 E HA -0.147 4.349 4.350 0.243 0.000 0.192 265 E C 1.885 178.514 176.600 0.049 0.000 0.988 265 E CA 0.444 56.868 56.400 0.041 0.000 0.834 265 E CB 0.084 29.797 29.700 0.021 0.000 0.772 265 E HN 0.431 nan 8.360 nan 0.000 0.479 266 E N 0.753 120.984 120.200 0.052 0.000 2.051 266 E HA -0.159 4.337 4.350 0.243 0.000 0.192 266 E C 2.074 178.723 176.600 0.081 0.000 0.991 266 E CA 0.681 57.111 56.400 0.049 0.000 0.799 266 E CB -0.141 29.585 29.700 0.043 0.000 0.748 266 E HN 0.145 nan 8.360 nan 0.000 0.449 267 L N 0.564 121.864 121.223 0.129 0.000 2.046 267 L HA -0.140 4.346 4.340 0.243 0.000 0.208 267 L C 2.420 179.465 176.870 0.292 0.000 1.077 267 L CA 1.261 56.249 54.840 0.247 0.000 0.747 267 L CB -0.624 41.552 42.059 0.195 0.000 0.896 267 L HN 0.116 nan 8.230 nan 0.000 0.432 268 L N -2.219 119.105 121.223 0.167 0.000 2.156 268 L HA -0.189 4.297 4.340 0.243 0.000 0.208 268 L C 2.411 179.354 176.870 0.121 0.000 1.095 268 L CA 0.945 55.872 54.840 0.145 0.000 0.770 268 L CB -0.301 41.809 42.059 0.085 0.000 0.914 268 L HN 0.289 nan 8.230 nan 0.000 0.439 269 M N -0.324 119.323 119.600 0.079 0.000 2.156 269 M HA -0.178 4.448 4.480 0.243 0.000 0.264 269 M C 2.245 178.547 176.300 0.004 0.000 1.067 269 M CA 1.700 57.022 55.300 0.036 0.000 1.131 269 M CB -0.061 32.549 32.600 0.017 0.000 1.368 269 M HN 0.252 nan 8.290 nan 0.000 0.416 270 E N -0.645 119.533 120.200 -0.037 0.000 2.274 270 E HA -0.151 4.345 4.350 0.243 0.000 0.194 270 E C 1.118 177.510 176.600 -0.346 0.000 0.996 270 E CA 1.043 57.325 56.400 -0.197 0.000 0.840 270 E CB -0.316 29.211 29.700 -0.288 0.000 0.772 270 E HN 0.471 nan 8.360 nan 0.000 0.491 271 F N 0.564 120.520 119.950 0.010 0.000 2.732 271 F HA 0.348 5.023 4.527 0.246 0.000 0.303 271 F C 1.482 177.288 175.800 0.011 0.000 1.110 271 F CA 0.427 58.434 58.000 0.011 0.000 1.355 271 F CB 1.120 40.130 39.000 0.017 0.000 1.081 271 F HN 0.227 nan 8.300 nan 0.000 0.565 272 G N 0.302 109.166 108.800 0.107 0.000 2.143 272 G HA2 -0.321 3.785 3.960 0.243 0.000 0.249 272 G HA3 -0.321 3.785 3.960 0.243 0.000 0.249 272 G C 0.915 175.858 174.900 0.072 0.000 0.981 272 G CA 0.528 45.668 45.100 0.068 0.000 0.665 272 G HN 0.310 nan 8.290 nan 0.000 0.528 273 I N 0.069 120.693 120.570 0.090 0.000 2.296 273 I HA 0.301 4.617 4.170 0.243 0.000 0.242 273 I C 1.924 178.068 176.117 0.045 0.000 1.087 273 I CA 1.074 62.413 61.300 0.066 0.000 1.393 273 I CB -0.101 37.942 38.000 0.072 0.000 1.093 273 I HN 0.369 nan 8.210 nan 0.000 0.421 274 M N 0.978 120.606 119.600 0.047 0.000 2.188 274 M HA 0.158 4.784 4.480 0.243 0.000 0.357 274 M C -0.140 176.172 176.300 0.022 0.000 1.204 274 M CA -0.320 54.997 55.300 0.029 0.000 1.095 274 M CB 0.773 33.391 32.600 0.029 0.000 1.604 274 M HN 0.000 nan 8.290 nan 0.000 0.464 275 E N 2.356 122.564 120.200 0.013 0.000 2.349 275 E HA 0.235 4.731 4.350 0.243 0.000 0.262 275 E C -0.863 175.739 176.600 0.004 0.000 1.088 275 E CA -0.272 56.132 56.400 0.007 0.000 0.899 275 E CB 1.229 30.932 29.700 0.005 0.000 1.044 275 E HN 0.410 nan 8.360 nan 0.000 0.420 276 V N 2.068 121.983 119.914 0.001 0.000 2.555 276 V HA 0.018 4.284 4.120 0.243 0.000 0.286 276 V C 0.583 176.676 176.094 -0.002 0.000 1.044 276 V CA -0.237 62.062 62.300 -0.002 0.000 1.026 276 V CB 0.298 32.118 31.823 -0.005 0.000 0.981 276 V HN 0.577 nan 8.190 nan 0.000 0.480 277 E N 2.343 122.542 120.200 -0.002 0.000 2.249 277 E HA 0.389 4.885 4.350 0.243 0.000 0.280 277 E C -0.864 175.734 176.600 -0.003 0.000 1.016 277 E CA -0.776 55.622 56.400 -0.003 0.000 0.830 277 E CB 1.330 31.028 29.700 -0.003 0.000 1.081 277 E HN 0.602 nan 8.360 nan 0.000 0.395 278 D N 2.967 123.365 120.400 -0.003 0.000 2.339 278 D HA 0.015 4.801 4.640 0.243 0.000 0.241 278 D C 0.422 176.720 176.300 -0.003 0.000 1.183 278 D CA -0.326 53.672 54.000 -0.003 0.000 0.859 278 D CB 0.911 41.710 40.800 -0.003 0.000 1.067 278 D HN 0.406 nan 8.370 nan 0.000 0.484 279 E N 1.805 122.004 120.200 -0.003 0.000 2.153 279 E HA -0.165 4.331 4.350 0.243 0.000 0.194 279 E C 1.877 178.476 176.600 -0.002 0.000 0.988 279 E CA 0.982 57.381 56.400 -0.002 0.000 0.811 279 E CB -0.358 29.341 29.700 -0.002 0.000 0.746 279 E HN 0.625 nan 8.360 nan 0.000 0.466 280 S N 1.105 116.804 115.700 -0.002 0.000 2.423 280 S HA -0.107 4.509 4.470 0.243 0.000 0.231 280 S C 2.085 176.684 174.600 -0.002 0.000 1.014 280 S CA 1.039 59.238 58.200 -0.002 0.000 0.965 280 S CB -0.698 62.501 63.200 -0.002 0.000 0.785 280 S HN 0.465 nan 8.310 nan 0.000 0.495 281 I N -0.692 119.877 120.570 -0.002 0.000 3.793 281 I HA 0.367 4.683 4.170 0.243 0.000 0.315 281 I C -0.069 176.047 176.117 -0.002 0.000 1.275 281 I CA -0.470 60.829 61.300 -0.002 0.000 1.214 281 I CB -0.119 37.880 38.000 -0.002 0.000 1.018 281 I HN -0.040 nan 8.210 nan 0.000 0.439 282 V N 3.643 123.556 119.914 -0.002 0.000 2.521 282 V HA 0.376 4.642 4.120 0.243 0.000 0.286 282 V C 1.488 177.581 176.094 -0.002 0.000 1.034 282 V CA 1.021 63.320 62.300 -0.002 0.000 1.045 282 V CB 0.203 32.025 31.823 -0.003 0.000 0.974 282 V HN 0.754 nan 8.190 nan 0.000 0.480 283 G N 4.170 112.968 108.800 -0.002 0.000 2.184 283 G HA2 -0.205 3.901 3.960 0.243 0.000 0.264 283 G HA3 -0.205 3.901 3.960 0.243 0.000 0.264 283 G C 0.204 175.103 174.900 -0.001 0.000 0.975 283 G CA -0.078 45.022 45.100 -0.001 0.000 0.642 283 G HN 0.523 nan 8.290 nan 0.000 0.536 284 K N 1.745 122.144 120.400 -0.001 0.000 2.159 284 K HA 0.568 5.034 4.320 0.243 0.000 0.266 284 K C 1.009 177.608 176.600 -0.001 0.000 0.975 284 K CA 0.213 56.499 56.287 -0.001 0.000 0.865 284 K CB 1.393 33.892 32.500 -0.001 0.000 1.087 284 K HN 0.468 nan 8.250 nan 0.000 0.446 285 T N -1.759 112.795 114.554 -0.001 0.000 2.732 285 T HA 0.244 4.740 4.350 0.243 0.000 0.287 285 T C 1.368 176.067 174.700 -0.001 0.000 0.993 285 T CA -0.164 61.935 62.100 -0.001 0.000 0.966 285 T CB 0.765 69.632 68.868 -0.001 0.000 1.047 285 T HN 0.449 nan 8.240 nan 0.000 0.527 286 A N -0.193 122.626 122.820 -0.001 0.000 2.216 286 A HA 0.008 4.474 4.320 0.243 0.000 0.214 286 A C 2.217 179.801 177.584 -0.001 0.000 1.160 286 A CA 0.625 52.662 52.037 -0.001 0.000 0.725 286 A CB -0.702 18.298 19.000 -0.000 0.000 0.784 286 A HN 0.849 nan 8.150 nan 0.000 0.472 287 E N 0.035 120.234 120.200 -0.000 0.000 2.042 287 E HA -0.128 4.368 4.350 0.243 0.000 0.189 287 E C 1.782 178.381 176.600 -0.001 0.000 0.974 287 E CA 1.161 57.561 56.400 -0.000 0.000 0.806 287 E CB -0.277 29.423 29.700 -0.000 0.000 0.769 287 E HN 0.673 nan 8.360 nan 0.000 0.451 288 E N 0.723 120.922 120.200 -0.001 0.000 2.051 288 E HA -0.074 4.422 4.350 0.243 0.000 0.192 288 E C 0.939 177.539 176.600 -0.001 0.000 0.991 288 E CA 0.710 57.110 56.400 -0.001 0.000 0.799 288 E CB 0.168 29.868 29.700 -0.001 0.000 0.748 288 E HN -0.044 nan 8.360 nan 0.000 0.449 289 V N 0.000 119.913 119.914 -0.001 0.000 2.409 289 V HA 0.000 4.266 4.120 0.243 0.000 0.244 289 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 289 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556