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 4tmn_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.094 176.117 -0.039 0.000 1.063 1 I CA 0.000 61.218 61.300 -0.137 0.000 1.566 1 I CB 0.000 37.739 38.000 -0.436 0.000 1.214 2 T N 4.899 119.429 114.554 -0.040 0.000 2.744 2 T HA 0.785 5.135 4.350 -0.000 0.000 0.291 2 T C 0.220 174.917 174.700 -0.005 0.000 0.957 2 T CA -0.059 62.038 62.100 -0.006 0.000 1.002 2 T CB 1.224 70.088 68.868 -0.007 0.000 0.919 2 T HN 0.870 nan 8.240 nan 0.000 0.468 3 G N 1.490 110.303 108.800 0.022 0.000 2.500 3 G HA2 0.492 4.452 3.960 -0.000 0.000 0.299 3 G HA3 0.492 4.452 3.960 -0.000 0.000 0.299 3 G C -1.058 173.886 174.900 0.073 0.000 1.242 3 G CA -0.541 44.576 45.100 0.028 0.000 0.859 3 G HN 0.554 nan 8.290 nan 0.000 0.481 4 T N 0.877 115.505 114.554 0.122 0.000 2.767 4 T HA 0.545 4.895 4.350 -0.000 0.000 0.288 4 T C 0.436 175.239 174.700 0.171 0.000 0.963 4 T CA -0.078 62.114 62.100 0.152 0.000 1.019 4 T CB 0.221 69.210 68.868 0.202 0.000 0.923 4 T HN 0.538 nan 8.240 nan 0.000 0.468 5 S N 3.890 119.662 115.700 0.120 0.000 2.549 5 S HA 0.464 4.934 4.470 -0.000 0.000 0.283 5 S C 0.621 175.298 174.600 0.129 0.000 1.320 5 S CA -0.536 57.732 58.200 0.113 0.000 1.058 5 S CB 0.527 63.765 63.200 0.064 0.000 0.882 5 S HN 0.963 nan 8.310 nan 0.000 0.498 6 T N -1.147 113.498 114.554 0.151 0.000 2.645 6 T HA 0.676 5.026 4.350 -0.000 0.000 0.300 6 T C -1.036 173.733 174.700 0.114 0.000 1.210 6 T CA -0.796 61.386 62.100 0.137 0.000 1.034 6 T CB 0.793 69.775 68.868 0.190 0.000 1.537 6 T HN 0.297 nan 8.240 nan 0.000 0.492 7 V N 0.452 120.416 119.914 0.083 0.000 2.588 7 V HA 0.795 4.915 4.120 -0.000 0.000 0.304 7 V C 0.654 176.776 176.094 0.046 0.000 1.042 7 V CA -0.249 62.088 62.300 0.062 0.000 0.877 7 V CB 1.400 33.246 31.823 0.040 0.000 0.996 7 V HN 1.343 nan 8.190 nan 0.000 0.425 8 G N 2.001 110.839 108.800 0.064 0.000 2.667 8 G HA2 0.725 4.685 3.960 -0.000 0.000 0.310 8 G HA3 0.725 4.685 3.960 -0.000 0.000 0.310 8 G C -1.325 173.603 174.900 0.046 0.000 1.259 8 G CA -0.719 44.430 45.100 0.082 0.000 1.019 8 G HN 0.756 nan 8.290 nan 0.000 0.496 9 V N -0.798 119.143 119.914 0.044 0.000 2.876 9 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 9 V C 0.155 176.056 176.094 -0.321 0.000 1.085 9 V CA 0.530 62.787 62.300 -0.071 0.000 0.945 9 V CB 1.749 33.594 31.823 0.036 0.000 1.017 9 V HN 1.533 nan 8.190 nan 0.000 0.428 10 G N 4.423 112.918 108.800 -0.509 0.000 2.682 10 G HA2 0.675 4.635 3.960 -0.000 0.000 0.303 10 G HA3 0.675 4.635 3.960 -0.000 0.000 0.303 10 G C -1.824 172.736 174.900 -0.566 0.000 1.341 10 G CA -1.021 43.572 45.100 -0.846 0.000 0.784 10 G HN 0.820 nan 8.290 nan 0.000 0.497 11 R N -0.924 119.348 120.500 -0.380 0.000 2.599 11 R HA 0.626 4.966 4.340 -0.000 0.000 0.295 11 R C 0.540 176.755 176.300 -0.141 0.000 0.963 11 R CA 0.042 56.073 56.100 -0.115 0.000 0.883 11 R CB 1.743 32.118 30.300 0.125 0.000 1.171 11 R HN 0.869 nan 8.270 nan 0.000 0.450 12 G N 0.693 109.402 108.800 -0.153 0.000 2.543 12 G HA2 0.174 4.134 3.960 -0.000 0.000 0.290 12 G HA3 0.174 4.134 3.960 -0.000 0.000 0.290 12 G C 0.738 175.595 174.900 -0.072 0.000 1.310 12 G CA -0.607 44.395 45.100 -0.163 0.000 1.025 12 G HN 0.430 nan 8.290 nan 0.000 0.502 13 V N -0.179 119.698 119.914 -0.063 0.000 2.380 13 V HA -0.151 3.968 4.120 -0.000 0.000 0.251 13 V C 2.648 178.753 176.094 0.018 0.000 1.063 13 V CA 1.314 63.609 62.300 -0.008 0.000 1.055 13 V CB -0.522 31.303 31.823 0.003 0.000 0.657 13 V HN 0.375 nan 8.190 nan 0.000 0.455 14 L N 0.367 121.599 121.223 0.015 0.000 2.599 14 L HA 0.305 4.645 4.340 -0.000 0.000 0.230 14 L C 1.819 178.699 176.870 0.016 0.000 1.141 14 L CA 1.392 56.246 54.840 0.023 0.000 0.877 14 L CB -0.769 41.307 42.059 0.029 0.000 1.009 14 L HN 0.495 nan 8.230 nan 0.000 0.447 15 G N -0.853 107.955 108.800 0.013 0.000 2.157 15 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 15 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 15 G C -0.044 174.868 174.900 0.020 0.000 0.979 15 G CA 0.266 45.382 45.100 0.027 0.000 0.650 15 G HN 0.482 nan 8.290 nan 0.000 0.529 16 D N 0.329 120.721 120.400 -0.013 0.000 2.304 16 D HA 0.404 5.044 4.640 -0.000 0.000 0.250 16 D C 0.279 176.543 176.300 -0.062 0.000 1.107 16 D CA -0.285 53.693 54.000 -0.038 0.000 0.885 16 D CB 1.089 41.849 40.800 -0.066 0.000 1.192 16 D HN 0.452 nan 8.370 nan 0.000 0.436 17 Q N 1.185 120.967 119.800 -0.031 0.000 2.261 17 Q HA 0.286 4.626 4.340 -0.000 0.000 0.252 17 Q C -0.609 175.312 176.000 -0.132 0.000 0.915 17 Q CA -0.569 55.221 55.803 -0.022 0.000 0.915 17 Q CB 0.720 29.508 28.738 0.082 0.000 1.204 17 Q HN 0.562 nan 8.270 nan 0.000 0.421 18 K N 2.027 122.300 120.400 -0.213 0.000 2.533 18 K HA 0.496 4.816 4.320 -0.000 0.000 0.272 18 K C -1.098 175.389 176.600 -0.188 0.000 0.985 18 K CA -1.106 55.004 56.287 -0.296 0.000 0.876 18 K CB 1.065 33.145 32.500 -0.701 0.000 1.452 18 K HN 0.368 nan 8.250 nan 0.000 0.439 19 N N 1.608 120.260 118.700 -0.080 0.000 2.473 19 N HA 0.476 5.216 4.740 -0.000 0.000 0.291 19 N C -0.385 175.149 175.510 0.040 0.000 1.083 19 N CA -0.502 52.542 53.050 -0.009 0.000 0.951 19 N CB 1.198 39.706 38.487 0.035 0.000 1.164 19 N HN 0.603 nan 8.380 nan 0.000 0.480 20 I N -1.572 118.999 120.570 0.002 0.000 2.785 20 I HA 0.501 4.671 4.170 -0.000 0.000 0.302 20 I C -0.622 175.518 176.117 0.038 0.000 1.069 20 I CA -1.094 60.227 61.300 0.035 0.000 1.045 20 I CB 2.001 39.977 38.000 -0.040 0.000 1.236 20 I HN 0.157 nan 8.210 nan 0.000 0.429 21 N N 2.748 121.480 118.700 0.053 0.000 2.411 21 N HA 0.401 5.141 4.740 -0.000 0.000 0.259 21 N C -0.295 175.300 175.510 0.141 0.000 1.103 21 N CA -0.102 52.984 53.050 0.060 0.000 0.954 21 N CB 1.178 39.653 38.487 -0.020 0.000 1.085 21 N HN 0.794 nan 8.380 nan 0.000 0.485 22 T N -1.197 113.438 114.554 0.135 0.000 2.883 22 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 22 T C -0.299 174.538 174.700 0.229 0.000 1.041 22 T CA -0.763 61.449 62.100 0.187 0.000 1.007 22 T CB 1.735 70.766 68.868 0.271 0.000 1.220 22 T HN 0.150 nan 8.240 nan 0.000 0.552 23 T N 1.305 116.041 114.554 0.303 0.000 2.881 23 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 23 T C -1.984 172.949 174.700 0.389 0.000 1.000 23 T CA -0.471 61.805 62.100 0.293 0.000 0.978 23 T CB 1.021 70.015 68.868 0.209 0.000 0.997 23 T HN 0.640 nan 8.240 nan 0.000 0.443 24 Y N 2.210 122.592 120.300 0.136 0.000 2.331 24 Y HA 0.612 5.162 4.550 -0.000 0.000 0.338 24 Y C -0.042 175.856 175.900 -0.004 0.000 0.976 24 Y CA -0.750 57.316 58.100 -0.057 0.000 1.137 24 Y CB 1.293 39.655 38.460 -0.164 0.000 1.172 24 Y HN 0.580 nan 8.280 nan 0.000 0.478 25 S N 5.097 120.480 115.700 -0.528 0.000 2.592 25 S HA 0.297 4.767 4.470 -0.000 0.000 0.151 25 S C 0.247 174.625 174.600 -0.370 0.000 1.280 25 S CA 0.382 58.322 58.200 -0.433 0.000 1.187 25 S CB -0.190 62.957 63.200 -0.088 0.000 1.471 25 S HN 1.193 nan 8.310 nan 0.000 0.409 26 T N 2.204 116.304 114.554 -0.756 0.000 13.029 26 T HA -0.272 4.078 4.350 -0.000 0.000 0.417 26 T C -0.009 174.402 174.700 -0.482 0.000 1.457 26 T CA 1.758 63.573 62.100 -0.475 0.000 2.388 26 T CB -1.866 66.844 68.868 -0.262 0.000 2.799 26 T HN 0.640 nan 8.240 nan 0.000 0.661 27 Y N -0.387 119.740 120.300 -0.289 0.000 2.596 27 Y HA 0.663 5.213 4.550 -0.000 0.000 0.326 27 Y C -0.091 175.568 175.900 -0.402 0.000 1.167 27 Y CA -0.961 56.951 58.100 -0.313 0.000 1.246 27 Y CB 0.927 39.078 38.460 -0.515 0.000 1.347 27 Y HN 0.293 nan 8.280 nan 0.000 0.515 28 Y N 0.681 121.043 120.300 0.104 0.000 2.335 28 Y HA 0.323 4.873 4.550 -0.000 0.000 0.339 28 Y C -1.033 174.882 175.900 0.024 0.000 0.987 28 Y CA -0.724 57.490 58.100 0.190 0.000 1.140 28 Y CB 0.338 38.940 38.460 0.237 0.000 1.173 28 Y HN 0.365 nan 8.280 nan 0.000 0.486 29 Y N 2.276 122.790 120.300 0.357 0.000 2.419 29 Y HA 0.382 4.931 4.550 -0.000 0.000 0.328 29 Y C 0.073 176.052 175.900 0.132 0.000 1.162 29 Y CA -1.146 57.105 58.100 0.252 0.000 1.174 29 Y CB 1.060 39.609 38.460 0.147 0.000 1.228 29 Y HN 0.389 nan 8.280 nan 0.000 0.473 30 L N 3.245 124.561 121.223 0.155 0.000 2.384 30 L HA 0.186 4.526 4.340 -0.000 0.000 0.258 30 L C -0.297 176.436 176.870 -0.228 0.000 1.266 30 L CA 0.292 54.899 54.840 -0.389 0.000 1.162 30 L CB -0.427 41.227 42.059 -0.677 0.000 1.375 30 L HN 0.559 nan 8.230 nan 0.000 0.420 31 Q N 1.865 121.651 119.800 -0.023 0.000 2.294 31 Q HA 0.187 4.527 4.340 -0.000 0.000 0.264 31 Q C -1.485 174.487 176.000 -0.047 0.000 0.992 31 Q CA -0.688 55.062 55.803 -0.088 0.000 0.747 31 Q CB 2.260 30.984 28.738 -0.024 0.000 1.262 31 Q HN 0.264 nan 8.270 nan 0.000 0.452 32 D N 3.142 123.462 120.400 -0.134 0.000 2.373 32 D HA 0.207 4.847 4.640 -0.000 0.000 0.227 32 D C -0.228 175.924 176.300 -0.246 0.000 1.091 32 D CA -0.221 53.692 54.000 -0.146 0.000 0.840 32 D CB 0.888 41.529 40.800 -0.265 0.000 1.060 32 D HN 0.665 nan 8.370 nan 0.000 0.502 33 N N 1.116 119.728 118.700 -0.146 0.000 2.398 33 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 33 N C 1.433 176.872 175.510 -0.117 0.000 1.122 33 N CA 0.509 53.485 53.050 -0.124 0.000 0.866 33 N CB 0.449 38.907 38.487 -0.047 0.000 0.970 33 N HN 0.467 nan 8.380 nan 0.000 0.462 34 T N -1.821 112.650 114.554 -0.137 0.000 3.088 34 T HA 0.111 4.461 4.350 -0.000 0.000 0.259 34 T C 0.681 175.261 174.700 -0.200 0.000 1.122 34 T CA 0.237 62.259 62.100 -0.130 0.000 1.095 34 T CB 0.123 68.931 68.868 -0.100 0.000 0.930 34 T HN 0.001 nan 8.240 nan 0.000 0.508 35 R N 0.846 121.145 120.500 -0.336 0.000 2.435 35 R HA 0.552 4.891 4.340 -0.000 0.000 0.308 35 R C 1.054 177.003 176.300 -0.584 0.000 0.975 35 R CA -0.163 55.552 56.100 -0.642 0.000 0.867 35 R CB 1.429 31.108 30.300 -1.034 0.000 1.171 35 R HN 0.355 nan 8.270 nan 0.000 0.470 36 G N 2.710 111.329 108.800 -0.301 0.000 2.596 36 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 36 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 36 G C 0.075 174.935 174.900 -0.067 0.000 1.240 36 G CA 0.392 45.448 45.100 -0.074 0.000 0.985 36 G HN 0.634 nan 8.290 nan 0.000 0.555 37 D N 2.888 123.278 120.400 -0.016 0.000 2.325 37 D HA 0.455 5.095 4.640 -0.000 0.000 0.234 37 D C 1.224 177.582 176.300 0.096 0.000 1.122 37 D CA 1.859 55.888 54.000 0.048 0.000 0.850 37 D CB -0.275 40.576 40.800 0.086 0.000 0.921 37 D HN 1.689 nan 8.370 nan 0.000 0.513 38 G N 0.375 109.126 108.800 -0.082 0.000 2.587 38 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 38 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 38 G C -0.883 173.803 174.900 -0.357 0.000 1.236 38 G CA -0.975 43.928 45.100 -0.329 0.000 0.820 38 G HN 0.131 nan 8.290 nan 0.000 0.645 39 I N 0.471 120.710 120.570 -0.553 0.000 2.436 39 I HA 0.587 4.757 4.170 -0.000 0.000 0.289 39 I C -0.679 175.210 176.117 -0.380 0.000 1.010 39 I CA -0.648 60.477 61.300 -0.293 0.000 1.098 39 I CB 1.567 39.392 38.000 -0.290 0.000 1.266 39 I HN 0.339 nan 8.210 nan 0.000 0.434 40 F N 3.258 123.319 119.950 0.185 0.000 2.518 40 F HA 0.475 5.001 4.527 -0.000 0.000 0.323 40 F C 0.176 176.058 175.800 0.136 0.000 1.129 40 F CA -0.642 57.430 58.000 0.119 0.000 0.920 40 F CB 2.195 41.245 39.000 0.083 0.000 1.160 40 F HN 0.212 nan 8.300 nan 0.000 0.440 41 T N 2.760 117.401 114.554 0.144 0.000 2.807 41 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 41 T C -1.139 173.617 174.700 0.092 0.000 0.993 41 T CA -0.650 61.553 62.100 0.170 0.000 0.970 41 T CB 0.711 69.605 68.868 0.043 0.000 0.950 41 T HN 0.300 nan 8.240 nan 0.000 0.441 42 Y N 0.768 121.248 120.300 0.300 0.000 2.509 42 Y HA 0.470 5.020 4.550 -0.000 0.000 0.341 42 Y C 0.231 176.364 175.900 0.389 0.000 1.038 42 Y CA -1.220 57.070 58.100 0.317 0.000 1.089 42 Y CB 1.322 39.900 38.460 0.198 0.000 1.241 42 Y HN 0.465 nan 8.280 nan 0.000 0.468 43 D N 1.116 121.808 120.400 0.486 0.000 2.317 43 D HA 0.368 5.008 4.640 -0.000 0.000 0.234 43 D C 0.167 176.608 176.300 0.235 0.000 1.112 43 D CA -0.079 54.122 54.000 0.335 0.000 0.840 43 D CB 1.616 42.360 40.800 -0.093 0.000 1.078 43 D HN 0.684 nan 8.370 nan 0.000 0.486 44 A N 4.045 127.016 122.820 0.250 0.000 2.251 44 A HA 0.056 4.376 4.320 -0.000 0.000 0.209 44 A C 0.932 178.570 177.584 0.091 0.000 1.187 44 A CA 0.035 52.178 52.037 0.177 0.000 0.823 44 A CB -0.360 18.779 19.000 0.231 0.000 0.846 44 A HN 0.750 nan 8.150 nan 0.000 0.486 45 K N -2.122 118.297 120.400 0.031 0.000 3.035 45 K HA -0.306 4.014 4.320 -0.000 0.000 0.262 45 K C -0.392 176.131 176.600 -0.128 0.000 1.024 45 K CA 0.936 57.139 56.287 -0.140 0.000 0.748 45 K CB -2.552 29.906 32.500 -0.070 0.000 1.247 45 K HN 0.754 nan 8.250 nan 0.000 0.482 46 Y N -3.293 117.088 120.300 0.135 0.000 4.929 46 Y HA -0.362 4.188 4.550 -0.001 0.000 0.253 46 Y C 0.953 176.830 175.900 -0.039 0.000 0.946 46 Y CA 0.721 58.857 58.100 0.060 0.000 1.905 46 Y CB -1.109 37.386 38.460 0.058 0.000 1.400 46 Y HN 0.280 nan 8.280 nan 0.000 0.531 47 R N 0.513 121.048 120.500 0.059 0.000 2.606 47 R HA 0.488 4.828 4.340 -0.000 0.000 0.249 47 R C 1.245 177.419 176.300 -0.211 0.000 1.127 47 R CA 0.318 56.390 56.100 -0.047 0.000 1.133 47 R CB 0.362 30.655 30.300 -0.013 0.000 1.243 47 R HN 0.205 nan 8.270 nan 0.000 0.558 48 T N -3.900 110.528 114.554 -0.211 0.000 3.044 48 T HA 0.101 4.451 4.350 -0.000 0.000 0.260 48 T C 0.592 175.308 174.700 0.026 0.000 1.019 48 T CA -0.193 61.752 62.100 -0.258 0.000 0.921 48 T CB 0.212 68.933 68.868 -0.244 0.000 1.053 48 T HN 0.261 nan 8.240 nan 0.000 0.533 49 T N 2.809 117.369 114.554 0.010 0.000 2.832 49 T HA 0.604 4.954 4.350 -0.000 0.000 0.296 49 T C -0.482 174.245 174.700 0.045 0.000 0.968 49 T CA -0.240 61.875 62.100 0.026 0.000 1.107 49 T CB 0.251 69.120 68.868 0.003 0.000 0.916 49 T HN 0.289 nan 8.240 nan 0.000 0.517 50 L N 5.806 127.040 121.223 0.017 0.000 2.341 50 L HA 0.460 4.800 4.340 -0.000 0.000 0.267 50 L C -0.935 175.864 176.870 -0.118 0.000 1.009 50 L CA -1.868 52.950 54.840 -0.036 0.000 0.819 50 L CB 1.979 44.008 42.059 -0.049 0.000 1.323 50 L HN 0.494 nan 8.230 nan 0.000 0.425 51 P HA 0.149 nan 4.420 nan 0.000 0.236 51 P C 0.553 177.776 177.300 -0.128 0.000 1.177 51 P CA 0.722 63.620 63.100 -0.336 0.000 0.773 51 P CB 0.750 31.860 31.700 -0.983 0.000 0.878 52 G N -0.144 108.639 108.800 -0.028 0.000 2.451 52 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.208 52 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.208 52 G C -0.862 174.156 174.900 0.197 0.000 1.248 52 G CA -0.358 44.796 45.100 0.091 0.000 0.989 52 G HN 0.233 nan 8.290 nan 0.000 0.559 53 S N -0.101 115.737 115.700 0.229 0.000 2.489 53 S HA 0.576 5.046 4.470 -0.000 0.000 0.291 53 S C 0.246 175.015 174.600 0.281 0.000 1.151 53 S CA -0.399 57.926 58.200 0.208 0.000 1.082 53 S CB 1.519 64.742 63.200 0.039 0.000 1.019 53 S HN 1.163 nan 8.310 nan 0.000 0.492 54 L N 4.558 125.896 121.223 0.192 0.000 2.540 54 L HA 0.097 4.437 4.340 -0.000 0.000 0.276 54 L C -0.066 176.888 176.870 0.142 0.000 1.212 54 L CA 0.138 54.916 54.840 -0.103 0.000 0.893 54 L CB 0.048 42.042 42.059 -0.109 0.000 1.138 54 L HN 0.729 nan 8.230 nan 0.000 0.491 55 W N 6.962 128.257 121.300 -0.008 0.000 2.381 55 W HA 0.405 5.066 4.660 0.001 0.000 0.321 55 W C -0.567 176.007 176.519 0.092 0.000 1.407 55 W CA -0.237 57.146 57.345 0.063 0.000 1.274 55 W CB 0.522 29.992 29.460 0.016 0.000 1.310 55 W HN 0.750 nan 8.180 nan 0.000 0.551 56 A N 5.220 127.993 122.820 -0.078 0.000 2.342 56 A HA 0.486 4.806 4.320 -0.000 0.000 0.323 56 A C -1.441 176.057 177.584 -0.143 0.000 1.125 56 A CA -0.564 51.285 52.037 -0.313 0.000 0.785 56 A CB 1.557 20.123 19.000 -0.724 0.000 1.221 56 A HN 0.617 nan 8.150 nan 0.000 0.463 57 D N 0.930 121.372 120.400 0.070 0.000 2.819 57 D HA 0.600 5.240 4.640 -0.000 0.000 0.232 57 D C 0.764 177.238 176.300 0.290 0.000 1.160 57 D CA 0.152 54.235 54.000 0.139 0.000 0.858 57 D CB 1.968 42.774 40.800 0.009 0.000 1.610 57 D HN 0.478 nan 8.370 nan 0.000 0.481 58 A N 2.532 125.504 122.820 0.254 0.000 1.929 58 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 58 A C 1.211 178.953 177.584 0.263 0.000 1.176 58 A CA 1.755 53.955 52.037 0.272 0.000 0.628 58 A CB -0.182 18.920 19.000 0.170 0.000 0.816 58 A HN 0.701 nan 8.150 nan 0.000 0.444 59 D N -3.863 116.570 120.400 0.055 0.000 2.513 59 D HA 0.093 4.733 4.640 -0.000 0.000 0.222 59 D C 0.314 176.322 176.300 -0.487 0.000 1.210 59 D CA 0.070 54.008 54.000 -0.103 0.000 0.825 59 D CB -0.632 40.120 40.800 -0.080 0.000 1.037 59 D HN 0.134 nan 8.370 nan 0.000 0.506 60 N N 0.181 118.488 118.700 -0.655 0.000 2.800 60 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 60 N C -1.111 174.133 175.510 -0.445 0.000 1.078 60 N CA 0.807 53.448 53.050 -0.681 0.000 0.804 60 N CB -0.970 36.860 38.487 -1.096 0.000 1.135 60 N HN 0.540 nan 8.380 nan 0.000 0.565 61 Q N -0.421 119.040 119.800 -0.565 0.000 2.331 61 Q HA 0.391 4.731 4.340 -0.000 0.000 0.267 61 Q C -0.725 174.948 176.000 -0.546 0.000 1.006 61 Q CA -0.366 55.265 55.803 -0.286 0.000 0.818 61 Q CB 0.798 29.553 28.738 0.027 0.000 1.276 61 Q HN 0.245 nan 8.270 nan 0.000 0.450 62 F N 2.132 121.846 119.950 -0.395 0.000 2.471 62 F HA 0.324 4.850 4.527 -0.000 0.000 0.318 62 F C 0.050 175.613 175.800 -0.395 0.000 1.308 62 F CA -0.328 57.502 58.000 -0.285 0.000 1.162 62 F CB 0.305 39.112 39.000 -0.321 0.000 1.383 62 F HN 0.551 nan 8.300 nan 0.000 0.552 63 F N 0.675 120.685 119.950 0.100 0.000 2.653 63 F HA 0.414 4.940 4.527 -0.000 0.000 0.304 63 F C 1.384 177.238 175.800 0.090 0.000 1.092 63 F CA -0.405 57.639 58.000 0.074 0.000 1.279 63 F CB 0.066 39.086 39.000 0.033 0.000 1.044 63 F HN 0.245 nan 8.300 nan 0.000 0.564 64 A N 0.233 123.211 122.820 0.262 0.000 2.322 64 A HA 0.353 4.672 4.320 -0.000 0.000 0.269 64 A C 1.521 179.252 177.584 0.246 0.000 1.094 64 A CA 0.262 52.444 52.037 0.242 0.000 0.807 64 A CB 0.328 19.479 19.000 0.251 0.000 1.047 64 A HN 0.318 nan 8.150 nan 0.000 0.487 65 S N 0.610 116.448 115.700 0.230 0.000 2.399 65 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 65 S C 1.662 176.438 174.600 0.293 0.000 1.022 65 S CA 1.760 60.093 58.200 0.221 0.000 0.983 65 S CB -0.796 62.514 63.200 0.184 0.000 0.803 65 S HN 0.807 nan 8.310 nan 0.000 0.480 66 Y N 2.701 123.146 120.300 0.242 0.000 2.333 66 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 66 Y C 1.570 177.790 175.900 0.535 0.000 1.144 66 Y CA 1.774 60.085 58.100 0.351 0.000 1.228 66 Y CB -0.269 38.331 38.460 0.233 0.000 0.985 66 Y HN 0.238 nan 8.280 nan 0.000 0.542 67 D N -0.019 120.630 120.400 0.415 0.000 2.149 67 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 67 D C 2.316 178.540 176.300 -0.127 0.000 0.972 67 D CA 1.103 55.219 54.000 0.192 0.000 0.835 67 D CB -0.646 40.315 40.800 0.269 0.000 0.966 67 D HN 0.456 nan 8.370 nan 0.000 0.476 68 A N 2.029 124.827 122.820 -0.037 0.000 1.881 68 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 68 A C -0.192 177.262 177.584 -0.217 0.000 1.215 68 A CA 2.205 54.178 52.037 -0.106 0.000 0.648 68 A CB -1.794 17.196 19.000 -0.016 0.000 0.832 68 A HN 0.223 nan 8.150 nan 0.000 0.455 69 P HA -0.061 nan 4.420 nan 0.000 0.218 69 P C 1.579 178.633 177.300 -0.411 0.000 1.149 69 P CA 1.863 64.776 63.100 -0.312 0.000 0.817 69 P CB -0.172 31.304 31.700 -0.373 0.000 0.785 70 A N -0.502 121.970 122.820 -0.581 0.000 1.897 70 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 70 A C 2.336 179.564 177.584 -0.594 0.000 1.181 70 A CA 1.471 53.072 52.037 -0.726 0.000 0.620 70 A CB -1.635 16.404 19.000 -1.602 0.000 0.821 70 A HN 0.006 nan 8.150 nan 0.000 0.443 71 V N 0.846 120.409 119.914 -0.585 0.000 2.282 71 V HA -0.294 3.825 4.120 -0.000 0.000 0.249 71 V C 2.219 178.093 176.094 -0.367 0.000 1.057 71 V CA 2.494 64.501 62.300 -0.489 0.000 1.032 71 V CB -0.804 30.757 31.823 -0.435 0.000 0.645 71 V HN 0.500 nan 8.190 nan 0.000 0.447 72 D N 0.011 120.181 120.400 -0.383 0.000 2.117 72 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 72 D C 2.226 178.332 176.300 -0.323 0.000 0.982 72 D CA 1.570 55.296 54.000 -0.455 0.000 0.828 72 D CB -0.374 40.247 40.800 -0.299 0.000 0.967 72 D HN 0.427 nan 8.370 nan 0.000 0.464 73 A N 0.274 122.927 122.820 -0.278 0.000 1.902 73 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 73 A C 2.060 179.617 177.584 -0.045 0.000 1.181 73 A CA 1.835 53.738 52.037 -0.224 0.000 0.623 73 A CB -0.807 18.042 19.000 -0.252 0.000 0.818 73 A HN 0.261 nan 8.150 nan 0.000 0.443 74 H N -2.238 116.718 119.070 -0.190 0.000 2.299 74 H HA -0.157 4.399 4.556 -0.000 0.000 0.302 74 H C 1.868 177.123 175.328 -0.122 0.000 1.078 74 H CA 2.175 58.128 56.048 -0.159 0.000 1.323 74 H CB -0.502 29.099 29.762 -0.267 0.000 1.381 74 H HN 0.557 nan 8.280 nan 0.000 0.498 75 Y N -0.255 119.874 120.300 -0.284 0.000 2.200 75 Y HA -0.256 4.293 4.550 -0.000 0.000 0.290 75 Y C 1.875 177.658 175.900 -0.195 0.000 1.137 75 Y CA 1.802 59.710 58.100 -0.319 0.000 1.163 75 Y CB -0.492 37.702 38.460 -0.443 0.000 0.988 75 Y HN 0.314 nan 8.280 nan 0.000 0.518 76 Y N -0.993 119.346 120.300 0.064 0.000 2.373 76 Y HA -0.117 4.433 4.550 -0.000 0.000 0.293 76 Y C 2.532 178.419 175.900 -0.021 0.000 1.129 76 Y CA 0.145 58.257 58.100 0.020 0.000 1.226 76 Y CB -0.282 38.208 38.460 0.050 0.000 1.000 76 Y HN 0.237 nan 8.280 nan 0.000 0.549 77 A N 0.381 123.268 122.820 0.111 0.000 1.969 77 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 77 A C 2.449 180.062 177.584 0.047 0.000 1.169 77 A CA 1.521 53.623 52.037 0.108 0.000 0.635 77 A CB -1.306 17.756 19.000 0.103 0.000 0.810 77 A HN 0.464 nan 8.150 nan 0.000 0.445 78 G N -0.150 108.575 108.800 -0.125 0.000 2.433 78 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 78 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 78 G C 1.516 176.396 174.900 -0.033 0.000 1.186 78 G CA 1.370 46.367 45.100 -0.172 0.000 0.779 78 G HN 0.321 nan 8.290 nan 0.000 0.543 79 V N 1.091 120.956 119.914 -0.082 0.000 2.324 79 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 79 V C 3.136 179.332 176.094 0.170 0.000 1.060 79 V CA 2.447 64.793 62.300 0.077 0.000 1.042 79 V CB -1.164 30.734 31.823 0.126 0.000 0.650 79 V HN 0.401 nan 8.190 nan 0.000 0.450 80 T N -0.989 113.665 114.554 0.166 0.000 2.708 80 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 80 T C 1.733 176.597 174.700 0.273 0.000 1.037 80 T CA 2.071 64.290 62.100 0.200 0.000 1.146 80 T CB -0.406 68.595 68.868 0.221 0.000 0.865 80 T HN 0.629 nan 8.240 nan 0.000 0.435 81 Y N 2.297 122.678 120.300 0.135 0.000 2.165 81 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 81 Y C 1.995 177.934 175.900 0.065 0.000 1.155 81 Y CA 1.599 59.765 58.100 0.110 0.000 1.164 81 Y CB -0.319 38.159 38.460 0.031 0.000 0.978 81 Y HN 0.122 nan 8.280 nan 0.000 0.513 82 D N -0.667 119.867 120.400 0.224 0.000 2.117 82 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 82 D C 1.898 178.120 176.300 -0.130 0.000 0.987 82 D CA 1.735 55.802 54.000 0.112 0.000 0.829 82 D CB -0.898 40.035 40.800 0.222 0.000 0.961 82 D HN 0.584 nan 8.370 nan 0.000 0.460 83 Y N 0.302 120.356 120.300 -0.410 0.000 2.097 83 Y HA -0.341 4.209 4.550 -0.000 0.000 0.282 83 Y C 2.163 177.715 175.900 -0.580 0.000 1.152 83 Y CA 1.677 59.231 58.100 -0.910 0.000 1.136 83 Y CB -0.617 37.309 38.460 -0.890 0.000 0.975 83 Y HN -0.029 nan 8.280 nan 0.000 0.498 84 Y N 0.703 120.764 120.300 -0.399 0.000 2.207 84 Y HA -0.243 4.307 4.550 -0.000 0.000 0.287 84 Y C 2.719 178.333 175.900 -0.477 0.000 1.156 84 Y CA 1.982 59.820 58.100 -0.437 0.000 1.182 84 Y CB -0.264 38.036 38.460 -0.267 0.000 0.979 84 Y HN 0.127 nan 8.280 nan 0.000 0.521 85 K N 0.126 120.318 120.400 -0.346 0.000 2.007 85 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 85 K C 1.629 178.063 176.600 -0.276 0.000 1.047 85 K CA 1.410 57.500 56.287 -0.328 0.000 0.937 85 K CB -0.088 32.194 32.500 -0.362 0.000 0.718 85 K HN 0.257 nan 8.250 nan 0.000 0.438 86 N N 0.479 119.013 118.700 -0.277 0.000 2.142 86 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 86 N C 1.830 177.143 175.510 -0.328 0.000 1.023 86 N CA 1.064 53.983 53.050 -0.218 0.000 0.852 86 N CB -0.134 38.310 38.487 -0.072 0.000 0.998 86 N HN 0.027 nan 8.380 nan 0.000 0.424 87 V N 0.226 119.783 119.914 -0.594 0.000 2.500 87 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 87 V C 1.154 176.701 176.094 -0.912 0.000 1.039 87 V CA 1.131 62.949 62.300 -0.803 0.000 1.053 87 V CB -0.252 30.849 31.823 -1.204 0.000 0.695 87 V HN 0.375 nan 8.190 nan 0.000 0.463 88 H N -0.916 117.796 119.070 -0.597 0.000 2.784 88 H HA 0.303 4.859 4.556 -0.000 0.000 0.273 88 H C 0.438 175.517 175.328 -0.415 0.000 1.112 88 H CA -0.191 55.485 56.048 -0.620 0.000 1.162 88 H CB 0.263 29.320 29.762 -1.176 0.000 1.586 88 H HN 0.339 nan 8.280 nan 0.000 0.548 89 N N 1.573 120.128 118.700 -0.242 0.000 2.740 89 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 89 N C -0.001 175.436 175.510 -0.122 0.000 1.062 89 N CA 0.447 53.401 53.050 -0.160 0.000 0.704 89 N CB -0.513 37.906 38.487 -0.113 0.000 0.968 89 N HN 0.466 nan 8.380 nan 0.000 0.547 90 R N 0.760 121.176 120.500 -0.141 0.000 2.445 90 R HA 0.450 4.790 4.340 -0.000 0.000 0.308 90 R C -0.239 175.933 176.300 -0.213 0.000 0.961 90 R CA -0.567 55.467 56.100 -0.110 0.000 0.862 90 R CB 0.820 31.098 30.300 -0.037 0.000 1.144 90 R HN 0.104 nan 8.270 nan 0.000 0.447 91 L N 4.171 125.277 121.223 -0.195 0.000 2.270 91 L HA 0.232 4.571 4.340 -0.000 0.000 0.286 91 L C 0.489 177.225 176.870 -0.224 0.000 1.059 91 L CA -0.015 54.691 54.840 -0.223 0.000 0.839 91 L CB 1.032 43.032 42.059 -0.098 0.000 1.221 91 L HN 0.976 nan 8.230 nan 0.000 0.431 92 S N 2.089 117.606 115.700 -0.305 0.000 3.460 92 S HA -0.310 4.160 4.470 -0.000 0.000 0.637 92 S C 0.929 175.343 174.600 -0.310 0.000 2.505 92 S CA 1.195 59.307 58.200 -0.148 0.000 2.686 92 S CB -0.383 62.753 63.200 -0.107 0.000 0.330 92 S HN 0.733 nan 8.310 nan 0.000 1.795 93 Y N 0.980 121.125 120.300 -0.257 0.000 2.352 93 Y HA 0.137 4.687 4.550 -0.000 0.000 0.292 93 Y C 1.810 177.422 175.900 -0.480 0.000 1.136 93 Y CA 1.439 59.296 58.100 -0.405 0.000 1.227 93 Y CB -0.573 37.642 38.460 -0.409 0.000 0.991 93 Y HN 0.623 nan 8.280 nan 0.000 0.545 94 D N -0.708 119.189 120.400 -0.838 0.000 2.349 94 D HA 0.151 4.791 4.640 -0.000 0.000 0.214 94 D C 1.774 177.858 176.300 -0.360 0.000 1.063 94 D CA 0.471 54.027 54.000 -0.740 0.000 0.847 94 D CB -0.113 40.105 40.800 -0.970 0.000 0.933 94 D HN 0.511 nan 8.370 nan 0.000 0.513 95 G N 0.795 109.404 108.800 -0.317 0.000 2.148 95 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 95 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 95 G C 0.439 175.244 174.900 -0.158 0.000 0.981 95 G CA 0.190 45.175 45.100 -0.192 0.000 0.670 95 G HN 0.447 nan 8.290 nan 0.000 0.528 96 N N 0.427 119.008 118.700 -0.198 0.000 2.466 96 N HA 0.126 4.866 4.740 -0.000 0.000 0.272 96 N C 0.681 176.120 175.510 -0.119 0.000 1.455 96 N CA 0.255 53.228 53.050 -0.129 0.000 0.875 96 N CB -0.224 38.198 38.487 -0.109 0.000 1.372 96 N HN 0.503 nan 8.380 nan 0.000 0.492 97 N N 0.005 118.634 118.700 -0.119 0.000 2.741 97 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 97 N C -0.111 175.342 175.510 -0.095 0.000 1.115 97 N CA 0.448 53.475 53.050 -0.038 0.000 0.724 97 N CB -0.608 37.896 38.487 0.028 0.000 1.090 97 N HN 0.358 nan 8.380 nan 0.000 0.558 98 A N 0.380 123.032 122.820 -0.281 0.000 2.561 98 A HA 0.437 4.757 4.320 -0.000 0.000 0.234 98 A C 1.015 178.550 177.584 -0.081 0.000 1.055 98 A CA 0.615 52.485 52.037 -0.279 0.000 0.756 98 A CB 0.246 18.854 19.000 -0.652 0.000 0.986 98 A HN 0.522 nan 8.150 nan 0.000 0.505 99 A N 2.228 125.118 122.820 0.118 0.000 2.511 99 A HA 0.473 4.793 4.320 -0.000 0.000 0.242 99 A C 0.131 177.969 177.584 0.422 0.000 1.069 99 A CA 0.014 52.234 52.037 0.305 0.000 0.763 99 A CB -0.206 19.032 19.000 0.398 0.000 1.001 99 A HN 0.732 nan 8.150 nan 0.000 0.498 100 I N 2.398 123.226 120.570 0.429 0.000 2.321 100 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 100 I C 0.453 176.861 176.117 0.485 0.000 0.998 100 I CA -0.086 61.502 61.300 0.481 0.000 1.227 100 I CB 1.257 39.473 38.000 0.360 0.000 1.368 100 I HN 0.680 nan 8.210 nan 0.000 0.466 101 R N 3.730 124.503 120.500 0.455 0.000 2.637 101 R HA 0.691 5.031 4.340 -0.000 0.000 0.291 101 R C -1.121 175.394 176.300 0.358 0.000 0.963 101 R CA -0.434 55.942 56.100 0.461 0.000 0.901 101 R CB 2.233 32.728 30.300 0.326 0.000 1.160 101 R HN 0.556 nan 8.270 nan 0.000 0.457 102 S N 0.330 116.281 115.700 0.419 0.000 2.541 102 S HA 0.518 4.988 4.470 -0.000 0.000 0.280 102 S C -1.195 173.624 174.600 0.364 0.000 1.112 102 S CA -0.826 57.575 58.200 0.334 0.000 0.925 102 S CB 2.184 65.631 63.200 0.411 0.000 1.067 102 S HN 0.467 nan 8.310 nan 0.000 0.479 103 S N 1.655 117.486 115.700 0.218 0.000 2.473 103 S HA 0.740 5.210 4.470 -0.000 0.000 0.307 103 S C -0.109 174.634 174.600 0.238 0.000 1.094 103 S CA -0.762 57.578 58.200 0.233 0.000 1.070 103 S CB 1.421 64.685 63.200 0.107 0.000 1.019 103 S HN 0.705 nan 8.310 nan 0.000 0.480 104 V N 0.151 120.218 119.914 0.255 0.000 3.103 104 V HA 0.671 4.791 4.120 -0.000 0.000 0.318 104 V C -0.018 176.185 176.094 0.182 0.000 1.114 104 V CA -0.769 61.618 62.300 0.146 0.000 1.020 104 V CB 0.801 32.569 31.823 -0.091 0.000 1.085 104 V HN 0.999 nan 8.190 nan 0.000 0.446 105 H N -1.320 117.881 119.070 0.218 0.000 2.839 105 H HA -0.208 4.348 4.556 0.000 0.000 0.298 105 H C -0.574 174.912 175.328 0.264 0.000 1.224 105 H CA 1.183 57.350 56.048 0.200 0.000 1.144 105 H CB -1.756 27.978 29.762 -0.047 0.000 1.372 105 H HN 0.948 nan 8.280 nan 0.000 0.408 106 Y N 1.257 121.699 120.300 0.238 0.000 2.393 106 Y HA 0.344 4.895 4.550 0.000 0.000 0.338 106 Y C 1.120 177.121 175.900 0.167 0.000 1.029 106 Y CA 1.114 59.298 58.100 0.141 0.000 1.239 106 Y CB 0.671 39.149 38.460 0.030 0.000 1.170 106 Y HN 0.521 nan 8.280 nan 0.000 0.515 107 S N 3.738 119.163 115.700 -0.459 0.000 3.251 107 S HA -0.261 4.209 4.470 -0.000 0.000 0.633 107 S C -0.999 173.657 174.600 0.093 0.000 2.788 107 S CA 0.938 58.970 58.200 -0.281 0.000 3.086 107 S CB -0.692 62.226 63.200 -0.469 0.000 0.327 107 S HN 0.877 nan 8.310 nan 0.000 1.718 108 Q N 0.322 120.170 119.800 0.081 0.000 2.321 108 Q HA 0.516 4.856 4.340 -0.000 0.000 0.270 108 Q C 0.500 176.580 176.000 0.133 0.000 1.032 108 Q CA -0.149 55.692 55.803 0.063 0.000 0.784 108 Q CB 1.573 30.288 28.738 -0.038 0.000 1.264 108 Q HN 1.786 nan 8.270 nan 0.000 0.448 109 G N 2.097 110.986 108.800 0.149 0.000 2.390 109 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.299 109 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.299 109 G C -0.628 174.414 174.900 0.237 0.000 1.002 109 G CA 0.387 45.588 45.100 0.168 0.000 0.979 109 G HN 0.608 nan 8.290 nan 0.000 0.513 110 Y N 0.902 121.302 120.300 0.168 0.000 2.436 110 Y HA 0.398 4.948 4.550 -0.000 0.000 0.343 110 Y C 0.655 176.663 175.900 0.179 0.000 1.008 110 Y CA -1.316 56.903 58.100 0.199 0.000 1.241 110 Y CB 0.619 39.258 38.460 0.300 0.000 1.153 110 Y HN 0.166 nan 8.280 nan 0.000 0.521 111 N N 6.108 124.586 118.700 -0.369 0.000 3.052 111 N HA 0.075 4.815 4.740 -0.000 0.000 0.302 111 N C -0.825 174.386 175.510 -0.499 0.000 1.332 111 N CA 0.140 53.064 53.050 -0.211 0.000 1.129 111 N CB -0.474 38.103 38.487 0.149 0.000 1.436 111 N HN 0.632 nan 8.380 nan 0.000 0.536 112 N N -0.242 118.068 118.700 -0.650 0.000 3.261 112 N HA 0.587 5.327 4.740 -0.000 0.000 0.248 112 N C -1.821 173.672 175.510 -0.028 0.000 1.498 112 N CA -0.385 52.428 53.050 -0.395 0.000 0.884 112 N CB 1.721 40.016 38.487 -0.322 0.000 1.428 112 N HN 0.090 nan 8.380 nan 0.000 0.517 113 A N 0.202 123.064 122.820 0.069 0.000 2.572 113 A HA 0.842 5.162 4.320 -0.000 0.000 0.295 113 A C -1.709 175.971 177.584 0.160 0.000 1.072 113 A CA -0.543 51.489 52.037 -0.008 0.000 0.691 113 A CB 0.901 19.857 19.000 -0.072 0.000 1.291 113 A HN 0.596 nan 8.150 nan 0.000 0.404 114 F N -1.897 117.955 119.950 -0.163 0.000 2.741 114 F HA 0.746 5.273 4.527 -0.001 0.000 0.313 114 F C -1.214 174.551 175.800 -0.058 0.000 1.153 114 F CA -1.220 56.739 58.000 -0.069 0.000 0.931 114 F CB 1.167 40.107 39.000 -0.099 0.000 1.335 114 F HN 0.804 nan 8.300 nan 0.000 0.460 115 W N 4.619 125.931 121.300 0.021 0.000 2.376 115 W HA 0.324 4.984 4.660 0.000 0.000 0.312 115 W C -0.731 175.793 176.519 0.010 0.000 1.060 115 W CA -0.760 56.547 57.345 -0.063 0.000 1.221 115 W CB 1.842 31.291 29.460 -0.019 0.000 1.281 115 W HN 0.838 nan 8.180 nan 0.000 0.456 116 N N 4.056 122.358 118.700 -0.664 0.000 2.268 116 N HA 0.122 4.861 4.740 -0.000 0.000 0.204 116 N C 1.100 176.201 175.510 -0.682 0.000 1.124 116 N CA 0.532 53.310 53.050 -0.454 0.000 0.838 116 N CB 0.215 38.597 38.487 -0.174 0.000 0.994 116 N HN 0.814 nan 8.380 nan 0.000 0.489 117 G N -0.660 107.349 108.800 -1.318 0.000 2.217 117 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 117 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 117 G C 0.768 175.305 174.900 -0.605 0.000 0.990 117 G CA 0.617 45.354 45.100 -0.605 0.000 0.627 117 G HN 0.747 nan 8.290 nan 0.000 0.522 118 S N -0.725 114.331 115.700 -1.074 0.000 2.691 118 S HA 0.504 4.973 4.470 -0.000 0.000 0.258 118 S C 0.265 174.428 174.600 -0.730 0.000 1.078 118 S CA 0.849 58.650 58.200 -0.665 0.000 1.000 118 S CB 0.750 63.801 63.200 -0.248 0.000 0.942 118 S HN 1.424 nan 8.310 nan 0.000 0.521 119 E N 0.241 119.837 120.200 -1.005 0.000 2.429 119 E HA 0.586 4.936 4.350 -0.000 0.000 0.280 119 E C -1.542 174.822 176.600 -0.392 0.000 1.068 119 E CA -1.111 55.036 56.400 -0.421 0.000 0.837 119 E CB 0.734 30.295 29.700 -0.233 0.000 1.357 119 E HN 0.071 nan 8.360 nan 0.000 0.455 120 M N 1.253 120.815 119.600 -0.063 0.000 2.367 120 M HA 0.509 4.989 4.480 -0.000 0.000 0.339 120 M C -1.033 174.977 176.300 -0.483 0.000 1.177 120 M CA -0.943 54.255 55.300 -0.170 0.000 1.068 120 M CB 1.840 34.474 32.600 0.056 0.000 1.602 120 M HN 0.391 nan 8.290 nan 0.000 0.457 121 V N 2.780 122.125 119.914 -0.948 0.000 2.638 121 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 121 V C -1.573 173.877 176.094 -1.073 0.000 1.052 121 V CA -0.811 60.859 62.300 -1.050 0.000 0.885 121 V CB 1.853 32.624 31.823 -1.753 0.000 0.999 121 V HN 0.672 nan 8.190 nan 0.000 0.424 122 Y N 1.652 121.810 120.300 -0.237 0.000 2.361 122 Y HA 0.726 5.276 4.550 -0.000 0.000 0.337 122 Y C 0.779 176.757 175.900 0.129 0.000 0.965 122 Y CA -0.516 57.554 58.100 -0.050 0.000 1.091 122 Y CB 2.221 40.662 38.460 -0.031 0.000 1.182 122 Y HN 0.780 nan 8.280 nan 0.000 0.450 123 G N 0.887 109.932 108.800 0.407 0.000 2.562 123 G HA2 0.142 4.102 3.960 -0.000 0.000 0.275 123 G HA3 0.142 4.102 3.960 -0.000 0.000 0.275 123 G C 0.044 175.136 174.900 0.319 0.000 1.196 123 G CA -0.448 44.970 45.100 0.529 0.000 0.908 123 G HN 0.681 nan 8.290 nan 0.000 0.524 124 D N -0.360 120.236 120.400 0.327 0.000 2.350 124 D HA 0.227 4.867 4.640 -0.000 0.000 0.213 124 D C 1.622 178.054 176.300 0.219 0.000 1.031 124 D CA 1.220 55.377 54.000 0.262 0.000 0.861 124 D CB 0.301 41.310 40.800 0.349 0.000 0.926 124 D HN 0.892 nan 8.370 nan 0.000 0.520 125 G N 2.041 110.972 108.800 0.217 0.000 2.829 125 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.628 125 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.628 125 G C 0.017 175.031 174.900 0.190 0.000 1.412 125 G CA 0.042 45.275 45.100 0.221 0.000 0.864 125 G HN 0.203 nan 8.290 nan 0.000 0.544 126 D N -0.850 119.649 120.400 0.166 0.000 2.340 126 D HA 0.426 5.066 4.640 -0.000 0.000 0.217 126 D C 1.796 178.148 176.300 0.085 0.000 1.081 126 D CA 1.036 55.103 54.000 0.111 0.000 0.842 126 D CB 0.071 40.920 40.800 0.081 0.000 0.934 126 D HN 2.143 nan 8.370 nan 0.000 0.511 127 G N -0.114 108.745 108.800 0.098 0.000 2.199 127 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.254 127 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.254 127 G C 0.922 175.835 174.900 0.021 0.000 0.982 127 G CA 0.487 45.627 45.100 0.066 0.000 0.632 127 G HN 0.431 nan 8.290 nan 0.000 0.529 128 Q N -1.786 118.012 119.800 -0.003 0.000 2.527 128 Q HA 0.103 4.443 4.340 -0.000 0.000 0.252 128 Q C 2.385 178.287 176.000 -0.164 0.000 0.827 128 Q CA 0.902 56.665 55.803 -0.068 0.000 0.979 128 Q CB 0.477 29.184 28.738 -0.051 0.000 1.248 128 Q HN 0.447 nan 8.270 nan 0.000 0.578 129 T N -0.071 114.395 114.554 -0.148 0.000 2.976 129 T HA 0.160 4.510 4.350 -0.000 0.000 0.257 129 T C 0.044 174.455 174.700 -0.481 0.000 1.051 129 T CA 0.850 62.749 62.100 -0.334 0.000 1.141 129 T CB 0.211 68.983 68.868 -0.160 0.000 0.881 129 T HN -0.021 nan 8.240 nan 0.000 0.461 130 F N 0.002 119.932 119.950 -0.033 0.000 2.631 130 F HA 0.540 5.067 4.527 -0.000 0.000 0.308 130 F C -0.481 175.339 175.800 0.034 0.000 1.097 130 F CA -1.691 56.325 58.000 0.027 0.000 0.952 130 F CB 1.795 40.839 39.000 0.074 0.000 1.307 130 F HN -0.061 nan 8.300 nan 0.000 0.450 131 I N -0.408 120.341 120.570 0.298 0.000 3.062 131 I HA 0.648 4.817 4.170 -0.000 0.000 0.316 131 I C -2.672 173.563 176.117 0.197 0.000 1.041 131 I CA -2.909 58.508 61.300 0.196 0.000 1.069 131 I CB 1.105 39.184 38.000 0.132 0.000 1.300 131 I HN 0.207 nan 8.210 nan 0.000 0.518 132 P HA 0.032 nan 4.420 nan 0.000 0.260 132 P C 0.376 177.713 177.300 0.063 0.000 1.185 132 P CA 0.156 63.314 63.100 0.097 0.000 0.763 132 P CB 0.349 32.078 31.700 0.048 0.000 0.776 133 L N 3.263 124.520 121.223 0.057 0.000 2.127 133 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 133 L C 2.239 179.111 176.870 0.004 0.000 1.089 133 L CA 2.307 57.170 54.840 0.039 0.000 0.757 133 L CB -1.348 40.701 42.059 -0.017 0.000 0.899 133 L HN 0.394 nan 8.230 nan 0.000 0.434 134 S N -0.928 114.652 115.700 -0.200 0.000 2.595 134 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 134 S C 1.923 176.487 174.600 -0.059 0.000 0.974 134 S CA 0.525 58.459 58.200 -0.444 0.000 0.942 134 S CB -0.775 61.934 63.200 -0.819 0.000 0.766 134 S HN 0.405 nan 8.310 nan 0.000 0.536 135 G N 0.759 109.565 108.800 0.011 0.000 2.848 135 G HA2 0.390 4.350 3.960 -0.000 0.000 0.208 135 G HA3 0.390 4.350 3.960 -0.000 0.000 0.208 135 G C 0.464 175.443 174.900 0.131 0.000 1.152 135 G CA 0.091 45.258 45.100 0.111 0.000 0.789 135 G HN 0.687 nan 8.290 nan 0.000 0.531 136 G N -0.130 108.694 108.800 0.040 0.000 2.437 136 G HA2 0.434 4.394 3.960 -0.000 0.000 0.315 136 G HA3 0.434 4.394 3.960 -0.000 0.000 0.315 136 G C 0.644 175.390 174.900 -0.257 0.000 1.210 136 G CA -0.677 44.380 45.100 -0.072 0.000 0.943 136 G HN 0.116 nan 8.290 nan 0.000 0.471 137 I N 1.912 122.133 120.570 -0.582 0.000 2.286 137 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 137 I C 2.242 178.183 176.117 -0.295 0.000 1.115 137 I CA 1.833 62.675 61.300 -0.763 0.000 1.392 137 I CB 0.201 37.644 38.000 -0.930 0.000 1.065 137 I HN 0.590 nan 8.210 nan 0.000 0.418 138 D N 0.345 120.631 120.400 -0.191 0.000 2.178 138 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 138 D C 2.072 178.384 176.300 0.020 0.000 0.980 138 D CA 1.264 55.214 54.000 -0.083 0.000 0.842 138 D CB -0.976 39.776 40.800 -0.079 0.000 0.948 138 D HN 0.301 nan 8.370 nan 0.000 0.472 139 V N 0.674 120.596 119.914 0.012 0.000 2.261 139 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 139 V C 2.815 179.036 176.094 0.212 0.000 1.047 139 V CA 1.405 63.758 62.300 0.088 0.000 1.015 139 V CB -0.518 31.350 31.823 0.074 0.000 0.642 139 V HN 0.140 nan 8.190 nan 0.000 0.446 140 V N 0.423 120.443 119.914 0.177 0.000 2.287 140 V HA -0.306 3.813 4.120 -0.000 0.000 0.248 140 V C 2.695 178.924 176.094 0.226 0.000 1.053 140 V CA 2.307 64.766 62.300 0.264 0.000 1.027 140 V CB -1.188 30.749 31.823 0.191 0.000 0.646 140 V HN 0.575 nan 8.190 nan 0.000 0.447 141 A N -0.974 121.925 122.820 0.132 0.000 1.969 141 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 141 A C 2.068 179.736 177.584 0.140 0.000 1.169 141 A CA 1.981 54.090 52.037 0.121 0.000 0.635 141 A CB -0.839 18.175 19.000 0.023 0.000 0.810 141 A HN 0.798 nan 8.150 nan 0.000 0.445 142 H N -0.301 118.801 119.070 0.052 0.000 2.321 142 H HA -0.119 4.436 4.556 -0.000 0.000 0.300 142 H C 1.968 177.280 175.328 -0.026 0.000 1.087 142 H CA 1.799 57.854 56.048 0.011 0.000 1.319 142 H CB 0.136 29.928 29.762 0.049 0.000 1.379 142 H HN 0.362 nan 8.280 nan 0.000 0.501 143 E N 0.833 121.227 120.200 0.323 0.000 2.051 143 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 143 E C 2.455 179.124 176.600 0.114 0.000 0.991 143 E CA 0.602 57.196 56.400 0.323 0.000 0.799 143 E CB -0.531 29.332 29.700 0.272 0.000 0.748 143 E HN 0.471 nan 8.360 nan 0.000 0.449 144 L N 1.178 122.440 121.223 0.065 0.000 2.083 144 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 144 L C 1.998 178.731 176.870 -0.229 0.000 1.083 144 L CA 1.598 56.393 54.840 -0.076 0.000 0.752 144 L CB -0.780 41.339 42.059 0.099 0.000 0.899 144 L HN 0.176 nan 8.230 nan 0.000 0.433 145 T N -1.845 112.634 114.554 -0.125 0.000 2.867 145 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 145 T C 1.702 176.227 174.700 -0.291 0.000 1.057 145 T CA 0.718 62.718 62.100 -0.166 0.000 1.136 145 T CB -0.265 68.586 68.868 -0.028 0.000 0.874 145 T HN 0.369 nan 8.240 nan 0.000 0.466 146 H N 0.967 119.877 119.070 -0.267 0.000 2.456 146 H HA 0.134 4.690 4.556 -0.000 0.000 0.296 146 H C 2.504 177.451 175.328 -0.635 0.000 1.079 146 H CA 1.146 57.008 56.048 -0.310 0.000 1.322 146 H CB -0.418 29.242 29.762 -0.170 0.000 1.388 146 H HN 0.410 nan 8.280 nan 0.000 0.538 147 A N 0.452 122.679 122.820 -0.988 0.000 1.898 147 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 147 A C 2.820 180.196 177.584 -0.346 0.000 1.181 147 A CA 1.410 52.662 52.037 -1.308 0.000 0.620 147 A CB -0.794 16.953 19.000 -2.088 0.000 0.819 147 A HN 0.198 nan 8.150 nan 0.000 0.442 148 V N -0.109 119.608 119.914 -0.328 0.000 2.231 148 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 148 V C 2.731 178.758 176.094 -0.112 0.000 1.054 148 V CA 2.659 64.822 62.300 -0.229 0.000 1.015 148 V CB -1.547 30.011 31.823 -0.442 0.000 0.638 148 V HN 0.590 nan 8.190 nan 0.000 0.444 149 T N -0.675 113.809 114.554 -0.117 0.000 2.720 149 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 149 T C 1.696 176.394 174.700 -0.004 0.000 1.037 149 T CA 1.769 63.847 62.100 -0.036 0.000 1.144 149 T CB -0.472 68.409 68.868 0.022 0.000 0.864 149 T HN 0.465 nan 8.240 nan 0.000 0.444 150 D N 0.117 120.508 120.400 -0.014 0.000 2.116 150 D HA -0.084 4.555 4.640 -0.000 0.000 0.193 150 D C 1.581 177.806 176.300 -0.124 0.000 0.998 150 D CA 1.258 55.240 54.000 -0.031 0.000 0.836 150 D CB -0.269 40.543 40.800 0.020 0.000 0.951 150 D HN 0.509 nan 8.370 nan 0.000 0.449 151 Y N -0.217 120.080 120.300 -0.006 0.000 2.544 151 Y HA 0.013 4.563 4.550 -0.000 0.000 0.286 151 Y C 2.163 178.041 175.900 -0.037 0.000 1.141 151 Y CA 0.979 59.083 58.100 0.007 0.000 1.299 151 Y CB 0.104 38.584 38.460 0.033 0.000 1.030 151 Y HN 0.066 nan 8.280 nan 0.000 0.543 152 T N -4.054 110.526 114.554 0.044 0.000 3.274 152 T HA 0.318 4.668 4.350 -0.000 0.000 0.186 152 T C 2.172 176.850 174.700 -0.036 0.000 0.799 152 T CA 0.375 62.457 62.100 -0.029 0.000 1.611 152 T CB -0.812 67.990 68.868 -0.109 0.000 2.155 152 T HN -0.044 nan 8.240 nan 0.000 0.427 153 A N 1.076 123.871 122.820 -0.041 0.000 1.902 153 A HA 0.378 4.698 4.320 -0.000 0.000 0.217 153 A C 2.217 179.804 177.584 0.005 0.000 1.181 153 A CA 1.883 53.911 52.037 -0.014 0.000 0.623 153 A CB -1.734 17.270 19.000 0.006 0.000 0.818 153 A HN 2.055 nan 8.150 nan 0.000 0.443 154 G N -1.346 107.460 108.800 0.010 0.000 2.198 154 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 154 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 154 G C 0.032 174.963 174.900 0.050 0.000 1.042 154 G CA 0.184 45.293 45.100 0.016 0.000 0.791 154 G HN 0.561 nan 8.290 nan 0.000 0.502 155 L N 0.141 121.411 121.223 0.078 0.000 2.667 155 L HA 0.087 4.427 4.340 -0.000 0.000 0.278 155 L C 1.604 178.555 176.870 0.135 0.000 1.217 155 L CA 0.040 54.946 54.840 0.110 0.000 0.935 155 L CB 0.211 42.353 42.059 0.139 0.000 1.193 155 L HN 0.212 nan 8.230 nan 0.000 0.493 156 I N 3.604 124.242 120.570 0.114 0.000 2.710 156 I HA -0.178 3.991 4.170 -0.000 0.000 0.286 156 I C 0.444 176.674 176.117 0.188 0.000 1.181 156 I CA 0.395 61.770 61.300 0.125 0.000 1.430 156 I CB 0.154 38.204 38.000 0.083 0.000 1.367 156 I HN 0.492 nan 8.210 nan 0.000 0.577 157 Y N 6.962 127.286 120.300 0.041 0.000 2.971 157 Y HA 0.086 4.636 4.550 -0.000 0.000 0.384 157 Y C 0.376 176.301 175.900 0.042 0.000 1.166 157 Y CA -0.227 57.897 58.100 0.041 0.000 1.973 157 Y CB -0.226 38.247 38.460 0.021 0.000 2.082 157 Y HN 0.529 nan 8.280 nan 0.000 0.420 158 Q N 0.376 120.178 119.800 0.002 0.000 2.426 158 Q HA 0.362 4.702 4.340 -0.000 0.000 0.278 158 Q C -0.603 175.383 176.000 -0.023 0.000 1.007 158 Q CA -1.109 54.676 55.803 -0.030 0.000 0.850 158 Q CB 1.378 30.126 28.738 0.017 0.000 1.427 158 Q HN 0.328 nan 8.270 nan 0.000 0.391 159 N N 1.060 119.741 118.700 -0.031 0.000 1.220 159 N HA -0.289 4.451 4.740 -0.000 0.000 0.114 159 N C 0.652 176.148 175.510 -0.023 0.000 0.835 159 N CA 1.569 54.600 53.050 -0.032 0.000 0.863 159 N CB -0.851 37.614 38.487 -0.036 0.000 0.992 159 N HN 0.893 nan 8.380 nan 0.000 0.632 160 E N 0.423 120.590 120.200 -0.054 0.000 2.051 160 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 160 E C 1.924 178.635 176.600 0.185 0.000 0.991 160 E CA 2.005 58.378 56.400 -0.045 0.000 0.799 160 E CB -0.211 29.366 29.700 -0.204 0.000 0.748 160 E HN 0.640 nan 8.360 nan 0.000 0.449 161 S N 0.165 115.939 115.700 0.123 0.000 2.402 161 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 161 S C 2.159 176.849 174.600 0.149 0.000 1.021 161 S CA 0.971 59.262 58.200 0.152 0.000 0.974 161 S CB -0.415 62.851 63.200 0.109 0.000 0.800 161 S HN 0.296 nan 8.310 nan 0.000 0.484 162 G N 1.212 110.062 108.800 0.083 0.000 2.403 162 G HA2 0.179 4.139 3.960 -0.000 0.000 0.216 162 G HA3 0.179 4.139 3.960 -0.000 0.000 0.216 162 G C 1.612 176.504 174.900 -0.013 0.000 1.154 162 G CA 0.579 45.670 45.100 -0.015 0.000 0.784 162 G HN 0.756 nan 8.290 nan 0.000 0.538 163 A N 0.529 123.414 122.820 0.108 0.000 1.968 163 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 163 A C 2.328 180.047 177.584 0.224 0.000 1.169 163 A CA 0.837 52.987 52.037 0.189 0.000 0.638 163 A CB -0.251 18.987 19.000 0.397 0.000 0.812 163 A HN 0.355 nan 8.150 nan 0.000 0.446 164 I N 0.052 120.790 120.570 0.280 0.000 2.179 164 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 164 I C 2.506 178.731 176.117 0.181 0.000 1.088 164 I CA 1.299 62.723 61.300 0.206 0.000 1.357 164 I CB -0.380 37.757 38.000 0.230 0.000 1.051 164 I HN 0.381 nan 8.210 nan 0.000 0.409 165 N N 0.916 119.734 118.700 0.198 0.000 2.036 165 N HA -0.245 4.495 4.740 -0.000 0.000 0.195 165 N C 1.808 177.451 175.510 0.221 0.000 1.037 165 N CA 1.729 54.924 53.050 0.242 0.000 0.855 165 N CB -0.103 38.599 38.487 0.358 0.000 1.033 165 N HN 0.233 nan 8.380 nan 0.000 0.423 166 E N 0.724 121.055 120.200 0.218 0.000 2.051 166 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 166 E C 1.929 178.588 176.600 0.099 0.000 0.991 166 E CA 1.113 57.626 56.400 0.188 0.000 0.799 166 E CB -0.691 29.058 29.700 0.083 0.000 0.748 166 E HN 0.454 nan 8.360 nan 0.000 0.449 167 A N 1.629 124.507 122.820 0.096 0.000 1.892 167 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 167 A C 2.230 179.834 177.584 0.033 0.000 1.188 167 A CA 1.491 53.563 52.037 0.059 0.000 0.631 167 A CB -0.603 18.420 19.000 0.037 0.000 0.822 167 A HN 0.183 nan 8.150 nan 0.000 0.447 168 I N 0.022 120.646 120.570 0.089 0.000 2.163 168 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 168 I C 2.642 178.823 176.117 0.107 0.000 1.085 168 I CA 1.876 63.279 61.300 0.171 0.000 1.347 168 I CB -1.553 36.594 38.000 0.246 0.000 1.044 168 I HN 0.244 nan 8.210 nan 0.000 0.408 169 S N 0.458 116.074 115.700 -0.140 0.000 2.382 169 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 169 S C 1.596 176.058 174.600 -0.230 0.000 1.027 169 S CA 1.311 59.239 58.200 -0.454 0.000 0.991 169 S CB -0.156 62.196 63.200 -1.413 0.000 0.823 169 S HN 0.425 nan 8.310 nan 0.000 0.469 170 D N 1.139 121.513 120.400 -0.042 0.000 2.117 170 D HA 0.017 4.657 4.640 -0.000 0.000 0.198 170 D C 1.848 178.152 176.300 0.007 0.000 0.982 170 D CA 0.715 54.789 54.000 0.124 0.000 0.828 170 D CB -0.318 40.577 40.800 0.159 0.000 0.967 170 D HN 0.337 nan 8.370 nan 0.000 0.464 171 I N 0.080 120.603 120.570 -0.078 0.000 2.099 171 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 171 I C 2.089 178.005 176.117 -0.335 0.000 1.066 171 I CA 1.046 62.197 61.300 -0.249 0.000 1.324 171 I CB -0.266 37.457 38.000 -0.462 0.000 1.037 171 I HN -0.098 nan 8.210 nan 0.000 0.401 172 F N 0.672 120.591 119.950 -0.052 0.000 2.234 172 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 172 F C 2.488 178.187 175.800 -0.169 0.000 1.087 172 F CA 1.292 59.241 58.000 -0.084 0.000 1.340 172 F CB -1.197 37.834 39.000 0.052 0.000 1.031 172 F HN 0.027 nan 8.300 nan 0.000 0.500 173 G N -1.051 107.767 108.800 0.030 0.000 2.422 173 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 173 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 173 G C 1.763 176.594 174.900 -0.114 0.000 1.146 173 G CA 1.429 46.519 45.100 -0.016 0.000 0.769 173 G HN 0.276 nan 8.290 nan 0.000 0.547 174 T N 1.258 115.732 114.554 -0.133 0.000 2.737 174 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 174 T C 2.452 177.039 174.700 -0.189 0.000 1.038 174 T CA 0.798 62.776 62.100 -0.203 0.000 1.144 174 T CB -0.197 68.522 68.868 -0.247 0.000 0.866 174 T HN 0.159 nan 8.240 nan 0.000 0.434 175 L N 0.817 121.897 121.223 -0.238 0.000 2.079 175 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 175 L C 2.618 179.285 176.870 -0.338 0.000 1.081 175 L CA 0.892 55.594 54.840 -0.229 0.000 0.752 175 L CB -0.751 41.180 42.059 -0.213 0.000 0.896 175 L HN 0.152 nan 8.230 nan 0.000 0.433 176 V N -0.130 119.470 119.914 -0.524 0.000 2.343 176 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 176 V C 2.472 178.470 176.094 -0.160 0.000 1.051 176 V CA 1.986 63.991 62.300 -0.491 0.000 1.036 176 V CB -0.498 31.060 31.823 -0.442 0.000 0.654 176 V HN 0.509 nan 8.190 nan 0.000 0.451 177 E N -0.349 119.733 120.200 -0.197 0.000 2.110 177 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 177 E C 2.043 178.497 176.600 -0.244 0.000 0.988 177 E CA 1.500 57.757 56.400 -0.238 0.000 0.804 177 E CB -0.147 29.354 29.700 -0.332 0.000 0.745 177 E HN 0.570 nan 8.360 nan 0.000 0.458 178 F N -0.532 119.313 119.950 -0.175 0.000 2.163 178 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 178 F C 2.164 177.948 175.800 -0.027 0.000 1.094 178 F CA 1.324 59.247 58.000 -0.129 0.000 1.290 178 F CB -0.603 38.292 39.000 -0.175 0.000 1.017 178 F HN 0.141 nan 8.300 nan 0.000 0.483 179 Y N 0.329 120.668 120.300 0.065 0.000 2.165 179 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 179 Y C 2.252 178.175 175.900 0.038 0.000 1.155 179 Y CA 1.530 59.669 58.100 0.065 0.000 1.164 179 Y CB -0.288 38.215 38.460 0.071 0.000 0.978 179 Y HN -0.027 nan 8.280 nan 0.000 0.513 180 A N -0.137 122.724 122.820 0.068 0.000 2.169 180 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 180 A C 1.016 178.565 177.584 -0.058 0.000 1.153 180 A CA 0.768 52.785 52.037 -0.032 0.000 0.756 180 A CB -0.667 18.377 19.000 0.075 0.000 0.813 180 A HN 0.711 nan 8.150 nan 0.000 0.471 181 N N -1.292 117.373 118.700 -0.060 0.000 2.740 181 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 181 N C -0.121 175.339 175.510 -0.083 0.000 1.062 181 N CA 1.011 54.021 53.050 -0.067 0.000 0.704 181 N CB -1.343 37.120 38.487 -0.040 0.000 0.968 181 N HN 0.539 nan 8.380 nan 0.000 0.547 182 K N 1.471 121.800 120.400 -0.118 0.000 2.265 182 K HA 0.158 4.477 4.320 -0.000 0.000 0.242 182 K C -0.103 176.406 176.600 -0.151 0.000 1.137 182 K CA -0.382 55.846 56.287 -0.098 0.000 1.082 182 K CB -0.276 32.177 32.500 -0.080 0.000 1.731 182 K HN 0.382 nan 8.250 nan 0.000 0.392 183 N N 2.004 120.624 118.700 -0.133 0.000 2.667 183 N HA -0.136 4.604 4.740 -0.000 0.000 0.263 183 N C -2.772 172.583 175.510 -0.259 0.000 1.038 183 N CA 0.298 53.262 53.050 -0.142 0.000 0.749 183 N CB -0.323 38.104 38.487 -0.100 0.000 0.892 183 N HN 0.413 nan 8.380 nan 0.000 0.546 184 P HA 0.338 nan 4.420 nan 0.000 0.276 184 P C -0.440 176.426 177.300 -0.723 0.000 1.244 184 P CA 0.012 62.600 63.100 -0.854 0.000 0.801 184 P CB 0.909 31.589 31.700 -1.700 0.000 1.006 185 D N -1.529 118.424 120.400 -0.744 0.000 2.792 185 D HA 0.238 4.877 4.640 -0.000 0.000 0.335 185 D C -1.208 174.936 176.300 -0.260 0.000 1.353 185 D CA -0.592 53.250 54.000 -0.263 0.000 0.839 185 D CB -0.184 40.577 40.800 -0.064 0.000 1.396 185 D HN 0.247 nan 8.370 nan 0.000 0.479 186 W N 0.095 121.466 121.300 0.119 0.000 3.067 186 W HA 0.334 4.994 4.660 -0.000 0.000 0.417 186 W C -0.169 176.364 176.519 0.024 0.000 1.029 186 W CA -0.355 57.063 57.345 0.121 0.000 1.992 186 W CB 0.635 30.199 29.460 0.172 0.000 1.122 186 W HN 0.041 nan 8.180 nan 0.000 0.681 187 E N 0.835 121.107 120.200 0.121 0.000 2.212 187 E HA 0.359 4.709 4.350 -0.000 0.000 0.270 187 E C -0.228 176.383 176.600 0.019 0.000 0.956 187 E CA -0.790 55.659 56.400 0.082 0.000 0.825 187 E CB 2.331 32.075 29.700 0.072 0.000 1.167 187 E HN -0.178 nan 8.360 nan 0.000 0.400 188 I N 0.854 121.427 120.570 0.005 0.000 2.339 188 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 188 I C 1.216 177.292 176.117 -0.067 0.000 0.994 188 I CA -0.135 61.151 61.300 -0.024 0.000 1.191 188 I CB 0.383 38.381 38.000 -0.003 0.000 1.343 188 I HN 0.811 nan 8.210 nan 0.000 0.458 189 G N 5.451 114.233 108.800 -0.029 0.000 2.159 189 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 189 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 189 G C 1.025 175.964 174.900 0.066 0.000 0.977 189 G CA 0.476 45.592 45.100 0.026 0.000 0.652 189 G HN 0.717 nan 8.290 nan 0.000 0.531 190 E N 0.981 121.196 120.200 0.026 0.000 2.171 190 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 190 E C 1.326 177.972 176.600 0.076 0.000 0.997 190 E CA 1.790 58.224 56.400 0.057 0.000 0.810 190 E CB -0.458 29.260 29.700 0.029 0.000 0.738 190 E HN 0.434 nan 8.360 nan 0.000 0.467 191 D N 0.680 121.114 120.400 0.056 0.000 2.277 191 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 191 D C 1.888 178.246 176.300 0.097 0.000 0.962 191 D CA 1.567 55.599 54.000 0.054 0.000 0.865 191 D CB 0.467 41.279 40.800 0.020 0.000 0.939 191 D HN 0.364 nan 8.370 nan 0.000 0.510 192 V N -2.828 117.184 119.914 0.164 0.000 3.556 192 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 192 V C 0.161 176.462 176.094 0.345 0.000 1.422 192 V CA -0.619 61.832 62.300 0.251 0.000 1.038 192 V CB -0.648 31.351 31.823 0.293 0.000 0.850 192 V HN -0.112 nan 8.190 nan 0.000 0.437 193 Y N 3.468 123.789 120.300 0.034 0.000 2.308 193 Y HA 0.474 5.024 4.550 -0.000 0.000 0.329 193 Y C 1.236 177.004 175.900 -0.220 0.000 1.111 193 Y CA 0.121 58.055 58.100 -0.276 0.000 1.179 193 Y CB 0.901 39.196 38.460 -0.275 0.000 1.201 193 Y HN 0.585 nan 8.280 nan 0.000 0.483 194 T N 5.061 119.111 114.554 -0.840 0.000 3.044 194 T HA -0.133 4.217 4.350 -0.000 0.000 0.450 194 T C -1.868 172.669 174.700 -0.271 0.000 0.774 194 T CA 0.122 61.865 62.100 -0.595 0.000 2.290 194 T CB -1.192 67.233 68.868 -0.738 0.000 1.648 194 T HN 0.670 nan 8.240 nan 0.000 0.569 195 P HA -0.044 nan 4.420 nan 0.000 0.222 195 P C 1.604 178.861 177.300 -0.071 0.000 1.142 195 P CA 1.592 64.647 63.100 -0.075 0.000 0.788 195 P CB -0.481 31.199 31.700 -0.034 0.000 0.767 196 G N -1.632 107.108 108.800 -0.100 0.000 2.986 196 G HA2 0.165 4.125 3.960 -0.000 0.000 0.213 196 G HA3 0.165 4.125 3.960 -0.000 0.000 0.213 196 G C 0.258 175.117 174.900 -0.068 0.000 1.156 196 G CA 0.088 45.145 45.100 -0.071 0.000 0.763 196 G HN 0.114 nan 8.290 nan 0.000 0.547 197 I N 1.153 121.668 120.570 -0.093 0.000 2.389 197 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 197 I C 0.045 176.141 176.117 -0.036 0.000 0.999 197 I CA -1.517 59.744 61.300 -0.064 0.000 1.129 197 I CB 1.248 39.199 38.000 -0.082 0.000 1.288 197 I HN -0.246 nan 8.210 nan 0.000 0.444 198 S N 3.438 119.132 115.700 -0.011 0.000 2.601 198 S HA 0.560 5.030 4.470 -0.000 0.000 0.271 198 S C 1.126 175.745 174.600 0.031 0.000 1.305 198 S CA 0.433 58.638 58.200 0.008 0.000 1.022 198 S CB 1.098 64.303 63.200 0.009 0.000 0.940 198 S HN 1.108 nan 8.310 nan 0.000 0.525 199 G N 2.112 110.938 108.800 0.044 0.000 2.179 199 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.260 199 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.260 199 G C -0.158 174.808 174.900 0.111 0.000 0.977 199 G CA 0.382 45.521 45.100 0.065 0.000 0.641 199 G HN 0.784 nan 8.290 nan 0.000 0.533 200 D N 0.278 120.758 120.400 0.132 0.000 2.487 200 D HA 0.795 5.434 4.640 -0.000 0.000 0.262 200 D C 0.475 176.881 176.300 0.176 0.000 1.130 200 D CA 0.152 54.284 54.000 0.220 0.000 1.038 200 D CB 1.361 42.292 40.800 0.218 0.000 1.142 200 D HN 1.042 nan 8.370 nan 0.000 0.575 201 S N -1.620 114.101 115.700 0.035 0.000 2.661 201 S HA 0.272 4.741 4.470 -0.000 0.000 0.268 201 S C 0.339 174.477 174.600 -0.770 0.000 1.162 201 S CA -0.715 57.386 58.200 -0.165 0.000 0.817 201 S CB 0.835 63.992 63.200 -0.070 0.000 1.141 201 S HN 0.377 nan 8.310 nan 0.000 0.477 202 L N 0.564 121.268 121.223 -0.864 0.000 2.095 202 L HA 0.455 4.795 4.340 -0.000 0.000 0.204 202 L C 0.747 177.205 176.870 -0.687 0.000 1.080 202 L CA 1.467 55.688 54.840 -1.031 0.000 0.759 202 L CB -0.354 41.284 42.059 -0.702 0.000 0.914 202 L HN 0.720 nan 8.230 nan 0.000 0.439 203 R N -1.696 118.574 120.500 -0.383 0.000 2.739 203 R HA 0.453 4.793 4.340 -0.000 0.000 0.271 203 R C -1.299 175.062 176.300 0.102 0.000 1.010 203 R CA -0.522 55.532 56.100 -0.077 0.000 0.897 203 R CB 1.890 32.197 30.300 0.010 0.000 1.236 203 R HN -0.029 nan 8.270 nan 0.000 0.466 204 S N 1.210 117.068 115.700 0.263 0.000 2.473 204 S HA 0.350 4.820 4.470 -0.000 0.000 0.307 204 S C 0.620 175.267 174.600 0.078 0.000 1.094 204 S CA -0.582 57.730 58.200 0.188 0.000 1.070 204 S CB 1.238 64.520 63.200 0.137 0.000 1.019 204 S HN 0.634 nan 8.310 nan 0.000 0.480 205 M N 2.768 122.407 119.600 0.064 0.000 2.394 205 M HA 0.009 4.489 4.480 -0.000 0.000 0.266 205 M C 2.226 178.381 176.300 -0.241 0.000 1.098 205 M CA 0.802 56.118 55.300 0.027 0.000 1.149 205 M CB -0.295 32.446 32.600 0.234 0.000 1.369 205 M HN 0.773 nan 8.290 nan 0.000 0.450 206 S N -0.567 114.855 115.700 -0.463 0.000 2.383 206 S HA -0.091 4.378 4.470 -0.000 0.000 0.227 206 S C 0.687 174.901 174.600 -0.644 0.000 1.026 206 S CA 1.084 58.576 58.200 -1.179 0.000 0.981 206 S CB -0.120 62.479 63.200 -1.002 0.000 0.818 206 S HN 0.389 nan 8.310 nan 0.000 0.472 207 D N 1.158 121.363 120.400 -0.326 0.000 2.517 207 D HA 0.401 5.041 4.640 -0.000 0.000 0.263 207 D C -2.450 173.782 176.300 -0.113 0.000 1.233 207 D CA -2.179 51.701 54.000 -0.200 0.000 0.849 207 D CB 1.386 42.078 40.800 -0.181 0.000 1.261 207 D HN -0.057 nan 8.370 nan 0.000 0.516 208 P HA -0.096 nan 4.420 nan 0.000 0.219 208 P C 1.230 178.545 177.300 0.026 0.000 1.146 208 P CA 0.879 63.995 63.100 0.028 0.000 0.808 208 P CB 0.257 31.990 31.700 0.056 0.000 0.779 209 A N 0.170 122.992 122.820 0.003 0.000 2.070 209 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 209 A C 2.270 179.805 177.584 -0.081 0.000 1.159 209 A CA 1.483 53.522 52.037 0.003 0.000 0.656 209 A CB -1.199 17.820 19.000 0.032 0.000 0.800 209 A HN 0.137 nan 8.150 nan 0.000 0.453 210 K N -1.334 118.939 120.400 -0.211 0.000 2.160 210 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 210 K C 0.490 176.742 176.600 -0.579 0.000 1.047 210 K CA 1.828 57.852 56.287 -0.438 0.000 0.930 210 K CB -0.237 31.893 32.500 -0.618 0.000 0.720 210 K HN 0.691 nan 8.250 nan 0.000 0.450 211 Y N -1.206 119.098 120.300 0.006 0.000 2.660 211 Y HA 0.251 4.801 4.550 -0.000 0.000 0.254 211 Y C 1.002 176.908 175.900 0.010 0.000 1.176 211 Y CA -0.146 57.957 58.100 0.006 0.000 1.195 211 Y CB 1.430 39.885 38.460 -0.009 0.000 1.190 211 Y HN 0.233 nan 8.280 nan 0.000 0.535 212 G N 0.225 109.075 108.800 0.085 0.000 2.143 212 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 212 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 212 G C -0.400 174.551 174.900 0.085 0.000 0.981 212 G CA -0.010 45.136 45.100 0.076 0.000 0.665 212 G HN 0.276 nan 8.290 nan 0.000 0.528 213 D N 1.392 121.854 120.400 0.104 0.000 2.264 213 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 213 D C -1.905 174.467 176.300 0.120 0.000 1.070 213 D CA -1.229 52.836 54.000 0.108 0.000 0.912 213 D CB 1.300 42.172 40.800 0.121 0.000 1.193 213 D HN 0.144 nan 8.370 nan 0.000 0.427 214 P HA 0.073 nan 4.420 nan 0.000 0.268 214 P C -0.082 177.336 177.300 0.197 0.000 1.205 214 P CA -0.131 63.072 63.100 0.172 0.000 0.771 214 P CB 0.692 32.498 31.700 0.178 0.000 0.858 215 D N -0.581 119.983 120.400 0.273 0.000 2.513 215 D HA 0.087 4.727 4.640 -0.000 0.000 0.222 215 D C -0.008 176.598 176.300 0.509 0.000 1.210 215 D CA 0.111 54.312 54.000 0.334 0.000 0.825 215 D CB -0.232 40.768 40.800 0.333 0.000 1.037 215 D HN 0.393 nan 8.370 nan 0.000 0.506 216 H N -0.712 118.522 119.070 0.273 0.000 3.038 216 H HA 0.077 4.633 4.556 -0.000 0.000 0.362 216 H C -0.831 174.614 175.328 0.195 0.000 1.167 216 H CA -0.569 55.589 56.048 0.182 0.000 1.197 216 H CB 1.354 31.040 29.762 -0.127 0.000 1.840 216 H HN -0.172 nan 8.280 nan 0.000 0.540 217 Y N 2.994 123.138 120.300 -0.260 0.000 2.333 217 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 217 Y C 2.445 178.403 175.900 0.097 0.000 1.144 217 Y CA 2.347 60.444 58.100 -0.006 0.000 1.228 217 Y CB 0.138 38.573 38.460 -0.041 0.000 0.985 217 Y HN 0.574 nan 8.280 nan 0.000 0.542 218 S N -0.889 114.986 115.700 0.293 0.000 2.474 218 S HA -0.112 4.357 4.470 -0.000 0.000 0.235 218 S C 1.438 176.065 174.600 0.044 0.000 0.997 218 S CA 0.943 59.235 58.200 0.154 0.000 0.949 218 S CB -0.321 62.990 63.200 0.186 0.000 0.766 218 S HN 0.492 nan 8.310 nan 0.000 0.517 219 K N 0.710 121.163 120.400 0.088 0.000 2.397 219 K HA 0.254 4.574 4.320 -0.000 0.000 0.202 219 K C 0.466 177.098 176.600 0.053 0.000 1.022 219 K CA -0.399 55.931 56.287 0.072 0.000 1.141 219 K CB 0.280 32.857 32.500 0.128 0.000 0.857 219 K HN 0.270 nan 8.250 nan 0.000 0.514 220 R N 1.280 121.754 120.500 -0.042 0.000 2.638 220 R HA -0.086 4.254 4.340 -0.000 0.000 0.268 220 R C -0.698 175.602 176.300 0.001 0.000 1.006 220 R CA 0.125 56.181 56.100 -0.073 0.000 1.088 220 R CB 0.217 30.289 30.300 -0.380 0.000 0.950 220 R HN 0.023 nan 8.270 nan 0.000 0.419 221 Y N 3.151 123.420 120.300 -0.052 0.000 2.359 221 Y HA 0.061 4.611 4.550 -0.000 0.000 0.334 221 Y C 0.750 176.610 175.900 -0.067 0.000 1.058 221 Y CA 0.242 58.321 58.100 -0.036 0.000 1.244 221 Y CB 1.248 39.709 38.460 0.001 0.000 1.187 221 Y HN 0.704 nan 8.280 nan 0.000 0.510 222 T N 1.394 115.551 114.554 -0.661 0.000 3.023 222 T HA 0.331 4.681 4.350 -0.000 0.000 0.253 222 T C 1.036 175.382 174.700 -0.590 0.000 1.038 222 T CA 0.162 61.962 62.100 -0.500 0.000 0.962 222 T CB -0.218 68.475 68.868 -0.293 0.000 1.018 222 T HN 0.747 nan 8.240 nan 0.000 0.521 223 G N 0.811 108.931 108.800 -1.133 0.000 2.529 223 G HA2 0.338 4.298 3.960 -0.000 0.000 0.277 223 G HA3 0.338 4.298 3.960 -0.000 0.000 0.277 223 G C 0.591 175.326 174.900 -0.275 0.000 1.383 223 G CA 0.237 44.912 45.100 -0.708 0.000 1.050 223 G HN 0.225 nan 8.290 nan 0.000 0.526 224 T N -0.241 114.318 114.554 0.007 0.000 2.969 224 T HA 0.132 4.482 4.350 -0.000 0.000 0.250 224 T C 1.078 175.882 174.700 0.173 0.000 1.021 224 T CA 0.219 62.368 62.100 0.082 0.000 1.003 224 T CB 0.008 68.900 68.868 0.040 0.000 1.040 224 T HN 0.666 nan 8.240 nan 0.000 0.492 225 Q N 1.365 121.332 119.800 0.277 0.000 2.443 225 Q HA 0.334 4.674 4.340 -0.000 0.000 0.232 225 Q C -0.180 175.924 176.000 0.173 0.000 1.026 225 Q CA -0.260 55.653 55.803 0.184 0.000 0.924 225 Q CB 0.054 28.864 28.738 0.119 0.000 1.256 225 Q HN 0.033 nan 8.270 nan 0.000 0.519 226 D N 0.304 120.767 120.400 0.106 0.000 2.689 226 D HA -0.256 4.384 4.640 -0.000 0.000 0.237 226 D C -1.084 175.273 176.300 0.095 0.000 1.148 226 D CA 1.271 55.338 54.000 0.112 0.000 0.656 226 D CB -1.834 39.020 40.800 0.091 0.000 1.050 226 D HN 0.932 nan 8.370 nan 0.000 0.426 227 N N -0.950 117.801 118.700 0.085 0.000 2.721 227 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 227 N C 0.849 176.382 175.510 0.038 0.000 1.072 227 N CA 1.527 54.603 53.050 0.043 0.000 0.710 227 N CB -1.160 37.314 38.487 -0.021 0.000 0.993 227 N HN 0.951 nan 8.380 nan 0.000 0.547 228 G N -1.741 107.126 108.800 0.113 0.000 2.149 228 G HA2 0.100 4.060 3.960 -0.000 0.000 0.235 228 G HA3 0.100 4.060 3.960 -0.000 0.000 0.235 228 G C 0.792 175.820 174.900 0.214 0.000 1.018 228 G CA 0.487 45.661 45.100 0.124 0.000 0.728 228 G HN 1.547 nan 8.290 nan 0.000 0.508 229 G N -2.032 106.929 108.800 0.268 0.000 2.225 229 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.264 229 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.264 229 G C 1.869 176.824 174.900 0.092 0.000 1.060 229 G CA 1.552 46.773 45.100 0.203 0.000 0.833 229 G HN 2.219 nan 8.290 nan 0.000 0.498 230 V N -2.781 117.116 119.914 -0.028 0.000 2.392 230 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 230 V C 2.045 178.028 176.094 -0.185 0.000 1.059 230 V CA 2.752 64.937 62.300 -0.192 0.000 1.051 230 V CB -0.634 30.860 31.823 -0.549 0.000 0.658 230 V HN 0.561 nan 8.190 nan 0.000 0.455 231 H N -0.675 118.413 119.070 0.028 0.000 2.548 231 H HA 0.399 4.955 4.556 -0.000 0.000 0.265 231 H C 1.825 177.188 175.328 0.059 0.000 0.969 231 H CA 1.183 57.273 56.048 0.070 0.000 1.155 231 H CB 0.088 29.889 29.762 0.065 0.000 1.394 231 H HN 0.463 nan 8.280 nan 0.000 0.570 232 I N -0.211 120.436 120.570 0.128 0.000 2.681 232 I HA -0.102 4.068 4.170 -0.000 0.000 0.247 232 I C 1.380 177.586 176.117 0.149 0.000 1.091 232 I CA 0.344 61.700 61.300 0.093 0.000 1.442 232 I CB 0.036 38.023 38.000 -0.022 0.000 1.219 232 I HN 0.117 nan 8.210 nan 0.000 0.451 233 N N 1.091 119.907 118.700 0.193 0.000 2.550 233 N HA -0.089 4.650 4.740 -0.000 0.000 0.186 233 N C 1.839 177.552 175.510 0.338 0.000 1.110 233 N CA 1.191 54.416 53.050 0.291 0.000 0.912 233 N CB -0.233 38.444 38.487 0.316 0.000 0.968 233 N HN 0.370 nan 8.380 nan 0.000 0.448 234 S N -0.774 115.058 115.700 0.220 0.000 2.447 234 S HA -0.031 4.439 4.470 -0.000 0.000 0.233 234 S C 2.067 176.733 174.600 0.110 0.000 1.006 234 S CA 0.864 59.158 58.200 0.157 0.000 0.957 234 S CB -0.658 62.620 63.200 0.130 0.000 0.773 234 S HN 0.301 nan 8.310 nan 0.000 0.507 235 G N 1.895 110.774 108.800 0.132 0.000 2.448 235 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.219 235 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.219 235 G C 1.298 176.240 174.900 0.070 0.000 1.127 235 G CA 0.814 45.973 45.100 0.098 0.000 0.766 235 G HN 0.597 nan 8.290 nan 0.000 0.552 236 I N 0.635 121.271 120.570 0.109 0.000 2.252 236 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 236 I C 2.346 178.411 176.117 -0.086 0.000 1.102 236 I CA 0.490 61.841 61.300 0.085 0.000 1.385 236 I CB -0.077 38.083 38.000 0.267 0.000 1.064 236 I HN 0.061 nan 8.210 nan 0.000 0.414 237 I N 0.682 121.143 120.570 -0.182 0.000 2.406 237 I HA -0.174 3.996 4.170 -0.000 0.000 0.249 237 I C 2.147 178.163 176.117 -0.169 0.000 1.122 237 I CA 1.267 62.422 61.300 -0.241 0.000 1.431 237 I CB -1.608 36.247 38.000 -0.241 0.000 1.087 237 I HN 0.260 nan 8.210 nan 0.000 0.424 238 N N 1.489 120.134 118.700 -0.091 0.000 2.069 238 N HA -0.225 4.514 4.740 -0.000 0.000 0.191 238 N C 1.833 177.304 175.510 -0.065 0.000 1.031 238 N CA 1.303 54.321 53.050 -0.053 0.000 0.852 238 N CB -0.319 38.178 38.487 0.017 0.000 1.018 238 N HN 0.235 nan 8.380 nan 0.000 0.423 239 K N 1.159 121.505 120.400 -0.090 0.000 2.026 239 K HA 0.041 4.361 4.320 -0.000 0.000 0.208 239 K C 1.803 178.309 176.600 -0.158 0.000 1.048 239 K CA 1.451 57.659 56.287 -0.130 0.000 0.929 239 K CB -0.733 31.665 32.500 -0.170 0.000 0.713 239 K HN 0.115 nan 8.250 nan 0.000 0.439 240 A N 0.580 123.256 122.820 -0.240 0.000 1.892 240 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 240 A C 2.411 179.808 177.584 -0.313 0.000 1.188 240 A CA 2.436 54.248 52.037 -0.376 0.000 0.631 240 A CB -1.246 17.296 19.000 -0.763 0.000 0.822 240 A HN 0.465 nan 8.150 nan 0.000 0.447 241 A N -1.686 120.963 122.820 -0.285 0.000 1.898 241 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 241 A C 2.159 179.584 177.584 -0.266 0.000 1.181 241 A CA 1.628 53.473 52.037 -0.320 0.000 0.620 241 A CB -0.844 17.874 19.000 -0.469 0.000 0.819 241 A HN 0.807 nan 8.150 nan 0.000 0.442 242 Y N 0.501 120.577 120.300 -0.373 0.000 2.181 242 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 242 Y C 1.890 177.454 175.900 -0.561 0.000 1.146 242 Y CA 1.919 59.616 58.100 -0.671 0.000 1.164 242 Y CB -0.236 37.889 38.460 -0.558 0.000 0.982 242 Y HN 0.217 nan 8.280 nan 0.000 0.515 243 L N -0.303 120.666 121.223 -0.424 0.000 2.056 243 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 243 L C 2.411 179.071 176.870 -0.351 0.000 1.078 243 L CA 1.364 55.970 54.840 -0.391 0.000 0.749 243 L CB -0.550 41.394 42.059 -0.191 0.000 0.901 243 L HN 0.272 nan 8.230 nan 0.000 0.433 244 I N -0.820 119.597 120.570 -0.256 0.000 2.151 244 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 244 I C 2.847 178.844 176.117 -0.200 0.000 1.080 244 I CA 1.682 62.891 61.300 -0.151 0.000 1.339 244 I CB -0.338 37.650 38.000 -0.020 0.000 1.039 244 I HN 0.251 nan 8.210 nan 0.000 0.409 245 S N -0.092 115.427 115.700 -0.301 0.000 2.345 245 S HA -0.151 4.318 4.470 -0.000 0.000 0.219 245 S C 1.991 176.371 174.600 -0.367 0.000 1.031 245 S CA 1.108 59.141 58.200 -0.279 0.000 0.984 245 S CB 0.011 63.098 63.200 -0.188 0.000 0.874 245 S HN 0.361 nan 8.310 nan 0.000 0.451 246 Q N 0.303 119.712 119.800 -0.652 0.000 2.339 246 Q HA 0.331 4.670 4.340 -0.000 0.000 0.205 246 Q C 1.332 177.067 176.000 -0.441 0.000 0.925 246 Q CA 0.713 56.142 55.803 -0.624 0.000 0.898 246 Q CB -0.261 27.822 28.738 -1.092 0.000 1.013 246 Q HN 0.657 nan 8.270 nan 0.000 0.504 247 G N -0.225 108.321 108.800 -0.424 0.000 2.756 247 G HA2 0.205 4.165 3.960 -0.000 0.000 0.678 247 G HA3 0.205 4.165 3.960 -0.000 0.000 0.678 247 G C 0.009 174.781 174.900 -0.212 0.000 1.349 247 G CA -0.097 44.852 45.100 -0.252 0.000 0.847 247 G HN 0.768 nan 8.290 nan 0.000 0.548 248 G N -2.348 106.389 108.800 -0.105 0.000 2.351 248 G HA2 0.591 4.550 3.960 -0.000 0.000 0.353 248 G HA3 0.591 4.550 3.960 -0.000 0.000 0.353 248 G C -0.650 174.253 174.900 0.004 0.000 1.358 248 G CA 0.500 45.575 45.100 -0.041 0.000 0.995 248 G HN 1.756 nan 8.290 nan 0.000 0.611 249 T N 0.561 115.135 114.554 0.033 0.000 2.758 249 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 249 T C -0.799 173.971 174.700 0.116 0.000 0.981 249 T CA -0.084 62.050 62.100 0.056 0.000 0.965 249 T CB 1.100 69.981 68.868 0.022 0.000 0.927 249 T HN 0.805 nan 8.240 nan 0.000 0.448 250 H N 1.799 120.883 119.070 0.022 0.000 2.744 250 H HA 0.336 4.892 4.556 -0.000 0.000 0.339 250 H C -0.768 174.637 175.328 0.128 0.000 1.004 250 H CA -0.948 55.114 56.048 0.024 0.000 1.257 250 H CB 0.255 30.064 29.762 0.078 0.000 1.552 250 H HN 0.719 nan 8.280 nan 0.000 0.522 251 Y N 3.230 123.339 120.300 -0.318 0.000 3.491 251 Y HA -0.276 4.274 4.550 -0.000 0.000 0.215 251 Y C 1.666 177.513 175.900 -0.089 0.000 1.219 251 Y CA 1.570 59.529 58.100 -0.235 0.000 1.485 251 Y CB -1.459 36.836 38.460 -0.275 0.000 1.450 251 Y HN 1.117 nan 8.280 nan 0.000 0.603 252 G N -2.231 106.585 108.800 0.027 0.000 2.234 252 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 252 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 252 G C -0.004 174.929 174.900 0.056 0.000 0.987 252 G CA -0.036 45.087 45.100 0.037 0.000 0.625 252 G HN 0.625 nan 8.290 nan 0.000 0.532 253 V N 2.048 122.017 119.914 0.092 0.000 2.406 253 V HA 0.578 4.698 4.120 -0.000 0.000 0.272 253 V C 0.606 176.748 176.094 0.079 0.000 1.043 253 V CA 0.001 62.357 62.300 0.093 0.000 0.915 253 V CB 1.554 33.451 31.823 0.123 0.000 0.988 253 V HN 0.336 nan 8.190 nan 0.000 0.466 254 S N 4.099 119.829 115.700 0.049 0.000 2.525 254 S HA 0.629 5.099 4.470 -0.000 0.000 0.278 254 S C -0.275 174.335 174.600 0.017 0.000 1.234 254 S CA -0.528 57.688 58.200 0.028 0.000 1.058 254 S CB 1.522 64.729 63.200 0.013 0.000 0.983 254 S HN 0.496 nan 8.310 nan 0.000 0.495 255 V N 3.501 123.412 119.914 -0.004 0.000 2.531 255 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 255 V C -0.218 175.843 176.094 -0.055 0.000 1.034 255 V CA -0.863 61.421 62.300 -0.027 0.000 0.865 255 V CB 1.727 33.525 31.823 -0.042 0.000 0.995 255 V HN 0.644 nan 8.190 nan 0.000 0.424 256 V N 3.966 123.849 119.914 -0.051 0.000 2.488 256 V HA 0.479 4.599 4.120 -0.000 0.000 0.277 256 V C 1.145 177.182 176.094 -0.095 0.000 1.046 256 V CA 0.091 62.351 62.300 -0.066 0.000 0.986 256 V CB 1.342 33.134 31.823 -0.051 0.000 0.989 256 V HN 1.020 nan 8.190 nan 0.000 0.475 257 G N 4.141 112.865 108.800 -0.125 0.000 2.483 257 G HA2 0.412 4.372 3.960 -0.000 0.000 0.248 257 G HA3 0.412 4.372 3.960 -0.000 0.000 0.248 257 G C 0.601 175.425 174.900 -0.127 0.000 1.248 257 G CA -0.324 44.680 45.100 -0.160 0.000 0.838 257 G HN 0.978 nan 8.290 nan 0.000 0.566 258 I N -0.260 120.235 120.570 -0.124 0.000 4.082 258 I HA 0.531 4.701 4.170 -0.000 0.000 0.337 258 I C 0.820 176.876 176.117 -0.101 0.000 1.352 258 I CA 0.108 61.338 61.300 -0.117 0.000 1.097 258 I CB -0.155 37.764 38.000 -0.136 0.000 1.048 258 I HN 0.928 nan 8.210 nan 0.000 0.393 259 G N 3.103 111.842 108.800 -0.101 0.000 2.746 259 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.685 259 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.685 259 G C 0.553 175.430 174.900 -0.038 0.000 1.350 259 G CA -0.062 44.991 45.100 -0.077 0.000 0.837 259 G HN 0.636 nan 8.290 nan 0.000 0.564 260 R N 0.050 120.529 120.500 -0.035 0.000 2.092 260 R HA -0.015 4.324 4.340 -0.000 0.000 0.231 260 R C 1.651 177.968 176.300 0.028 0.000 1.119 260 R CA 2.045 58.136 56.100 -0.015 0.000 0.970 260 R CB -0.347 29.896 30.300 -0.094 0.000 0.864 260 R HN 0.485 nan 8.270 nan 0.000 0.440 261 D N 0.833 121.253 120.400 0.033 0.000 2.097 261 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 261 D C 1.695 178.073 176.300 0.131 0.000 0.984 261 D CA 1.537 55.583 54.000 0.077 0.000 0.826 261 D CB 0.166 40.995 40.800 0.049 0.000 0.973 261 D HN 0.288 nan 8.370 nan 0.000 0.460 262 K N -0.184 120.282 120.400 0.109 0.000 2.097 262 K HA -0.091 4.228 4.320 -0.000 0.000 0.205 262 K C 1.966 178.704 176.600 0.230 0.000 1.050 262 K CA 0.429 56.820 56.287 0.173 0.000 0.938 262 K CB -0.137 32.371 32.500 0.013 0.000 0.718 262 K HN 0.092 nan 8.250 nan 0.000 0.442 263 L N 1.213 122.535 121.223 0.164 0.000 1.989 263 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 263 L C 2.153 179.197 176.870 0.290 0.000 1.071 263 L CA 2.241 57.204 54.840 0.206 0.000 0.749 263 L CB -1.135 40.966 42.059 0.069 0.000 0.890 263 L HN 0.196 nan 8.230 nan 0.000 0.431 264 G N -0.993 107.949 108.800 0.236 0.000 2.446 264 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.217 264 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.217 264 G C 1.753 177.027 174.900 0.623 0.000 1.168 264 G CA 1.004 46.344 45.100 0.399 0.000 0.771 264 G HN 0.406 nan 8.290 nan 0.000 0.551 265 K N -0.243 120.442 120.400 0.476 0.000 2.057 265 K HA 0.088 4.408 4.320 -0.000 0.000 0.207 265 K C 2.457 179.313 176.600 0.426 0.000 1.049 265 K CA 0.846 57.402 56.287 0.449 0.000 0.931 265 K CB -0.224 32.477 32.500 0.336 0.000 0.714 265 K HN 0.356 nan 8.250 nan 0.000 0.440 266 I N -0.390 120.426 120.570 0.410 0.000 2.252 266 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 266 I C 1.721 178.000 176.117 0.269 0.000 1.102 266 I CA 1.188 62.681 61.300 0.322 0.000 1.385 266 I CB -0.155 38.039 38.000 0.322 0.000 1.064 266 I HN 0.096 nan 8.210 nan 0.000 0.414 267 F N -0.347 119.776 119.950 0.289 0.000 2.134 267 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 267 F C 2.491 178.514 175.800 0.373 0.000 1.097 267 F CA 1.747 59.930 58.000 0.304 0.000 1.264 267 F CB -0.597 38.518 39.000 0.191 0.000 1.001 267 F HN 0.016 nan 8.300 nan 0.000 0.479 268 Y N 0.759 121.350 120.300 0.485 0.000 2.145 268 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 268 Y C 2.736 178.684 175.900 0.080 0.000 1.145 268 Y CA 1.914 60.117 58.100 0.172 0.000 1.148 268 Y CB -0.360 38.048 38.460 -0.087 0.000 0.981 268 Y HN -0.106 nan 8.280 nan 0.000 0.507 269 R N 0.176 120.793 120.500 0.196 0.000 2.081 269 R HA -0.159 4.180 4.340 -0.000 0.000 0.235 269 R C 2.374 178.664 176.300 -0.017 0.000 1.131 269 R CA 1.311 57.443 56.100 0.053 0.000 0.960 269 R CB -0.586 29.799 30.300 0.143 0.000 0.856 269 R HN 0.430 nan 8.270 nan 0.000 0.436 270 A N 1.254 124.112 122.820 0.062 0.000 1.865 270 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 270 A C 2.058 179.640 177.584 -0.004 0.000 1.191 270 A CA 1.542 53.624 52.037 0.076 0.000 0.623 270 A CB -0.813 18.134 19.000 -0.088 0.000 0.826 270 A HN 0.405 nan 8.150 nan 0.000 0.444 271 L N 0.405 121.601 121.223 -0.045 0.000 1.990 271 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 271 L C 2.732 179.481 176.870 -0.201 0.000 1.072 271 L CA 3.218 58.004 54.840 -0.091 0.000 0.755 271 L CB -0.943 41.060 42.059 -0.093 0.000 0.889 271 L HN 0.585 nan 8.230 nan 0.000 0.432 272 T N -4.756 109.579 114.554 -0.364 0.000 3.043 272 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 272 T C 1.663 176.189 174.700 -0.291 0.000 1.094 272 T CA 0.781 62.657 62.100 -0.374 0.000 1.127 272 T CB -0.027 68.497 68.868 -0.575 0.000 0.905 272 T HN 0.381 nan 8.240 nan 0.000 0.490 273 Q N -0.891 118.700 119.800 -0.349 0.000 2.422 273 Q HA 0.280 4.620 4.340 -0.000 0.000 0.255 273 Q C 0.969 176.640 176.000 -0.549 0.000 0.864 273 Q CA 0.615 56.108 55.803 -0.516 0.000 0.968 273 Q CB 0.341 28.519 28.738 -0.933 0.000 1.130 273 Q HN 0.663 nan 8.270 nan 0.000 0.556 274 Y N -0.245 120.009 120.300 -0.076 0.000 2.535 274 Y HA 0.295 4.844 4.550 -0.000 0.000 0.264 274 Y C 0.913 176.780 175.900 -0.055 0.000 1.087 274 Y CA -0.341 57.720 58.100 -0.065 0.000 1.285 274 Y CB 0.658 39.072 38.460 -0.075 0.000 1.200 274 Y HN -0.126 nan 8.280 nan 0.000 0.514 275 L N 1.401 122.671 121.223 0.079 0.000 2.417 275 L HA 0.304 4.644 4.340 -0.000 0.000 0.268 275 L C 0.720 177.607 176.870 0.028 0.000 1.158 275 L CA -0.137 54.733 54.840 0.049 0.000 0.819 275 L CB 0.846 42.931 42.059 0.043 0.000 1.112 275 L HN 0.165 nan 8.230 nan 0.000 0.458 276 T N -1.483 113.092 114.554 0.035 0.000 2.883 276 T HA 0.439 4.789 4.350 -0.000 0.000 0.284 276 T C -2.215 172.507 174.700 0.037 0.000 1.041 276 T CA -1.862 60.254 62.100 0.026 0.000 1.007 276 T CB 1.837 70.719 68.868 0.024 0.000 1.220 276 T HN 0.222 nan 8.240 nan 0.000 0.552 277 P HA 0.025 nan 4.420 nan 0.000 0.216 277 P C 1.026 178.358 177.300 0.053 0.000 1.150 277 P CA 1.145 64.270 63.100 0.042 0.000 0.837 277 P CB -0.038 31.679 31.700 0.029 0.000 0.786 278 T N -1.234 113.347 114.554 0.045 0.000 3.176 278 T HA 0.179 4.529 4.350 -0.000 0.000 0.263 278 T C 0.468 175.200 174.700 0.052 0.000 1.021 278 T CA -0.063 62.065 62.100 0.046 0.000 0.905 278 T CB -0.403 68.484 68.868 0.031 0.000 1.057 278 T HN -0.035 nan 8.240 nan 0.000 0.558 279 S N 3.653 119.390 115.700 0.062 0.000 2.552 279 S HA 0.126 4.596 4.470 -0.000 0.000 0.289 279 S C 0.696 175.360 174.600 0.106 0.000 1.304 279 S CA -0.353 57.889 58.200 0.070 0.000 1.063 279 S CB 0.211 63.458 63.200 0.077 0.000 0.848 279 S HN 0.715 nan 8.310 nan 0.000 0.499 280 N N 1.245 120.007 118.700 0.104 0.000 2.671 280 N HA 0.326 5.066 4.740 -0.000 0.000 0.303 280 N C 0.092 175.767 175.510 0.275 0.000 1.277 280 N CA -0.826 52.317 53.050 0.155 0.000 0.933 280 N CB 0.142 38.671 38.487 0.070 0.000 1.190 280 N HN 0.281 nan 8.380 nan 0.000 0.600 281 F N 0.470 120.448 119.950 0.046 0.000 2.126 281 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 281 F C 3.048 178.805 175.800 -0.072 0.000 1.096 281 F CA 0.959 58.978 58.000 0.032 0.000 1.255 281 F CB -1.348 37.676 39.000 0.040 0.000 0.997 281 F HN 0.604 nan 8.300 nan 0.000 0.479 282 S N -0.441 115.301 115.700 0.069 0.000 2.383 282 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 282 S C 1.926 176.464 174.600 -0.102 0.000 1.026 282 S CA 1.311 59.472 58.200 -0.065 0.000 0.981 282 S CB -0.270 62.887 63.200 -0.072 0.000 0.818 282 S HN 0.498 nan 8.310 nan 0.000 0.472 283 Q N -0.000 119.775 119.800 -0.041 0.000 2.119 283 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 283 Q C 2.182 178.120 176.000 -0.102 0.000 0.972 283 Q CA 1.429 57.195 55.803 -0.061 0.000 0.847 283 Q CB -0.315 28.416 28.738 -0.011 0.000 0.903 283 Q HN 0.556 nan 8.270 nan 0.000 0.433 284 L N 0.856 122.038 121.223 -0.069 0.000 2.083 284 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 284 L C 2.296 178.942 176.870 -0.373 0.000 1.083 284 L CA 1.759 56.532 54.840 -0.112 0.000 0.752 284 L CB -0.353 41.724 42.059 0.029 0.000 0.899 284 L HN 0.049 nan 8.230 nan 0.000 0.433 285 R N -0.386 119.762 120.500 -0.587 0.000 2.080 285 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 285 R C 2.197 178.140 176.300 -0.596 0.000 1.137 285 R CA 1.615 57.079 56.100 -1.059 0.000 0.943 285 R CB -0.529 29.267 30.300 -0.840 0.000 0.846 285 R HN 0.509 nan 8.270 nan 0.000 0.431 286 A N 0.657 123.257 122.820 -0.367 0.000 1.940 286 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 286 A C 2.359 179.751 177.584 -0.321 0.000 1.176 286 A CA 1.798 53.663 52.037 -0.287 0.000 0.631 286 A CB -0.799 18.073 19.000 -0.214 0.000 0.814 286 A HN 0.587 nan 8.150 nan 0.000 0.446 287 A N -0.141 122.501 122.820 -0.297 0.000 1.858 287 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 287 A C 2.537 179.957 177.584 -0.273 0.000 1.190 287 A CA 2.190 54.063 52.037 -0.274 0.000 0.617 287 A CB -1.109 17.834 19.000 -0.096 0.000 0.827 287 A HN 1.093 nan 8.150 nan 0.000 0.443 288 A N -0.728 121.906 122.820 -0.309 0.000 1.933 288 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 288 A C 2.236 179.724 177.584 -0.160 0.000 1.175 288 A CA 1.770 53.640 52.037 -0.279 0.000 0.628 288 A CB -0.872 17.930 19.000 -0.330 0.000 0.814 288 A HN 0.377 nan 8.150 nan 0.000 0.444 289 V N -0.247 119.547 119.914 -0.201 0.000 2.358 289 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 289 V C 2.744 178.758 176.094 -0.134 0.000 1.047 289 V CA 2.347 64.567 62.300 -0.133 0.000 1.035 289 V CB -0.660 31.072 31.823 -0.153 0.000 0.658 289 V HN 0.721 nan 8.190 nan 0.000 0.452 290 Q N 0.387 120.041 119.800 -0.244 0.000 2.119 290 Q HA -0.145 4.194 4.340 -0.000 0.000 0.201 290 Q C 2.277 178.172 176.000 -0.175 0.000 0.972 290 Q CA 2.236 57.855 55.803 -0.306 0.000 0.847 290 Q CB -0.369 27.994 28.738 -0.626 0.000 0.903 290 Q HN 0.629 nan 8.270 nan 0.000 0.433 291 S N 0.159 115.807 115.700 -0.086 0.000 2.368 291 S HA -0.102 4.367 4.470 -0.000 0.000 0.224 291 S C 1.967 176.612 174.600 0.076 0.000 1.029 291 S CA 0.978 59.246 58.200 0.113 0.000 0.988 291 S CB -0.600 62.684 63.200 0.141 0.000 0.838 291 S HN 0.593 nan 8.310 nan 0.000 0.462 292 A N 1.315 124.192 122.820 0.095 0.000 1.930 292 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 292 A C 2.307 179.985 177.584 0.158 0.000 1.175 292 A CA 1.881 54.052 52.037 0.223 0.000 0.627 292 A CB -1.212 17.918 19.000 0.217 0.000 0.815 292 A HN 0.456 nan 8.150 nan 0.000 0.443 293 T N 0.195 114.783 114.554 0.058 0.000 2.777 293 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 293 T C 1.526 176.230 174.700 0.007 0.000 1.040 293 T CA 1.524 63.642 62.100 0.030 0.000 1.141 293 T CB -0.398 68.462 68.868 -0.014 0.000 0.868 293 T HN 0.456 nan 8.240 nan 0.000 0.444 294 D N 1.096 121.494 120.400 -0.003 0.000 2.104 294 D HA -0.034 4.606 4.640 -0.000 0.000 0.194 294 D C 2.080 178.329 176.300 -0.086 0.000 0.994 294 D CA 0.971 54.966 54.000 -0.008 0.000 0.830 294 D CB -0.313 40.519 40.800 0.054 0.000 0.959 294 D HN 0.324 nan 8.370 nan 0.000 0.452 295 L N -1.400 119.703 121.223 -0.199 0.000 2.162 295 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 295 L C 1.573 178.023 176.870 -0.700 0.000 1.086 295 L CA 0.845 55.371 54.840 -0.524 0.000 0.778 295 L CB -0.117 41.394 42.059 -0.915 0.000 0.928 295 L HN 0.088 nan 8.230 nan 0.000 0.446 296 Y N -0.876 119.446 120.300 0.036 0.000 2.471 296 Y HA 0.467 5.017 4.550 -0.000 0.000 0.249 296 Y C 1.017 176.928 175.900 0.018 0.000 1.116 296 Y CA -0.070 58.046 58.100 0.027 0.000 1.240 296 Y CB 0.904 39.381 38.460 0.029 0.000 1.251 296 Y HN 0.080 nan 8.280 nan 0.000 0.527 297 G N 0.816 109.683 108.800 0.112 0.000 2.785 297 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 297 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 297 G C 0.608 175.549 174.900 0.069 0.000 1.155 297 G CA -0.163 44.980 45.100 0.072 0.000 0.760 297 G HN 0.391 nan 8.290 nan 0.000 0.624 298 S N -0.551 115.172 115.700 0.038 0.000 2.440 298 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 298 S C 2.015 176.631 174.600 0.026 0.000 1.010 298 S CA 2.445 60.660 58.200 0.025 0.000 0.972 298 S CB -0.272 62.932 63.200 0.007 0.000 0.774 298 S HN 2.282 nan 8.310 nan 0.000 0.501 299 T N -0.147 114.426 114.554 0.031 0.000 3.134 299 T HA 0.341 4.691 4.350 -0.000 0.000 0.260 299 T C 0.605 175.324 174.700 0.031 0.000 1.027 299 T CA -0.007 62.108 62.100 0.026 0.000 0.913 299 T CB -0.273 68.606 68.868 0.019 0.000 1.046 299 T HN 0.504 nan 8.240 nan 0.000 0.553 300 S N 0.829 116.559 115.700 0.050 0.000 2.589 300 S HA 0.180 4.650 4.470 -0.000 0.000 0.265 300 S C 1.244 175.853 174.600 0.015 0.000 1.342 300 S CA -0.454 57.775 58.200 0.048 0.000 1.005 300 S CB 1.340 64.603 63.200 0.105 0.000 0.909 300 S HN 0.265 nan 8.310 nan 0.000 0.555 301 Q N 0.579 120.370 119.800 -0.015 0.000 2.230 301 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 301 Q C 1.575 177.545 176.000 -0.050 0.000 0.963 301 Q CA 1.745 57.528 55.803 -0.033 0.000 0.866 301 Q CB -0.453 28.254 28.738 -0.052 0.000 0.931 301 Q HN 0.858 nan 8.270 nan 0.000 0.452 302 E N -0.718 119.428 120.200 -0.091 0.000 2.051 302 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 302 E C 1.939 178.547 176.600 0.013 0.000 0.991 302 E CA 1.546 57.878 56.400 -0.114 0.000 0.799 302 E CB -0.301 29.191 29.700 -0.348 0.000 0.748 302 E HN 0.184 nan 8.360 nan 0.000 0.449 303 V N 0.908 120.853 119.914 0.052 0.000 2.343 303 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 303 V C 2.171 178.289 176.094 0.040 0.000 1.051 303 V CA 1.778 64.114 62.300 0.060 0.000 1.036 303 V CB -0.822 31.036 31.823 0.057 0.000 0.654 303 V HN 0.363 nan 8.190 nan 0.000 0.451 304 A N -0.370 122.464 122.820 0.023 0.000 1.877 304 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 304 A C 2.495 180.095 177.584 0.027 0.000 1.186 304 A CA 2.355 54.404 52.037 0.020 0.000 0.620 304 A CB -0.824 18.180 19.000 0.008 0.000 0.822 304 A HN 0.506 nan 8.150 nan 0.000 0.443 305 S N -0.457 115.251 115.700 0.013 0.000 2.383 305 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 305 S C 1.881 176.515 174.600 0.056 0.000 1.030 305 S CA 1.420 59.627 58.200 0.012 0.000 1.002 305 S CB -0.495 62.692 63.200 -0.022 0.000 0.829 305 S HN 0.352 nan 8.310 nan 0.000 0.467 306 V N 1.884 121.858 119.914 0.099 0.000 2.295 306 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 306 V C 2.228 178.478 176.094 0.259 0.000 1.049 306 V CA 1.727 64.149 62.300 0.203 0.000 1.024 306 V CB -0.575 31.361 31.823 0.188 0.000 0.648 306 V HN 0.438 nan 8.190 nan 0.000 0.447 307 K N -0.290 120.197 120.400 0.145 0.000 2.057 307 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 307 K C 2.300 178.984 176.600 0.141 0.000 1.049 307 K CA 1.654 58.018 56.287 0.128 0.000 0.931 307 K CB -0.257 32.277 32.500 0.057 0.000 0.714 307 K HN 0.478 nan 8.250 nan 0.000 0.440 308 Q N 0.315 120.174 119.800 0.098 0.000 2.050 308 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 308 Q C 2.201 178.252 176.000 0.084 0.000 0.980 308 Q CA 1.794 57.644 55.803 0.078 0.000 0.840 308 Q CB -0.243 28.522 28.738 0.045 0.000 0.898 308 Q HN 0.384 nan 8.270 nan 0.000 0.424 309 A N 0.150 123.005 122.820 0.059 0.000 1.865 309 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 309 A C 1.841 179.383 177.584 -0.069 0.000 1.191 309 A CA 1.508 53.523 52.037 -0.036 0.000 0.623 309 A CB -0.933 18.005 19.000 -0.104 0.000 0.826 309 A HN 0.375 nan 8.150 nan 0.000 0.444 310 F N 0.306 120.271 119.950 0.024 0.000 2.186 310 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 310 F C 2.142 177.946 175.800 0.007 0.000 1.090 310 F CA 1.566 59.568 58.000 0.004 0.000 1.307 310 F CB -0.276 38.711 39.000 -0.020 0.000 1.019 310 F HN 0.187 nan 8.300 nan 0.000 0.489 311 D N 0.131 120.642 120.400 0.184 0.000 2.117 311 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 311 D C 2.352 178.738 176.300 0.143 0.000 0.987 311 D CA 1.363 55.441 54.000 0.131 0.000 0.829 311 D CB -0.584 40.281 40.800 0.108 0.000 0.961 311 D HN 0.216 nan 8.370 nan 0.000 0.460 312 A N 0.531 123.442 122.820 0.151 0.000 1.940 312 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 312 A C 2.183 179.960 177.584 0.320 0.000 1.176 312 A CA 1.880 54.061 52.037 0.240 0.000 0.631 312 A CB -0.530 18.621 19.000 0.252 0.000 0.814 312 A HN 0.256 nan 8.150 nan 0.000 0.446 313 V N -3.855 116.143 119.914 0.139 0.000 3.633 313 V HA 0.537 4.657 4.120 -0.000 0.000 0.283 313 V C 1.249 177.076 176.094 -0.446 0.000 1.305 313 V CA 0.482 62.770 62.300 -0.020 0.000 1.153 313 V CB -0.943 30.872 31.823 -0.014 0.000 0.950 313 V HN 1.493 nan 8.190 nan 0.000 0.432 314 G N 0.267 108.915 108.800 -0.253 0.000 2.147 314 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 314 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 314 G C 0.014 174.850 174.900 -0.107 0.000 1.005 314 G CA 0.140 45.115 45.100 -0.208 0.000 0.713 314 G HN 0.881 nan 8.290 nan 0.000 0.515 315 V N 0.810 120.694 119.914 -0.049 0.000 2.320 315 V HA 0.584 4.704 4.120 -0.000 0.000 0.265 315 V C 0.699 176.789 176.094 -0.007 0.000 1.048 315 V CA 0.477 62.739 62.300 -0.063 0.000 0.865 315 V CB 0.415 32.338 31.823 0.166 0.000 1.043 315 V HN 0.800 nan 8.190 nan 0.000 0.474 316 K N 0.000 120.346 120.400 -0.090 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 316 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543