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 2va1_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKQRIVIKIS GACLKQNDSS IIDFIKINDL AEQIEKISKK YIVSIVLGGG DATA SEQUENCE NIWRGSIAKE LDMDRNLADN MGMMATIING LALENALNHL NVNTIVLSAI DATA SEQUENCE KCDKLVHESS ANNIKKAIEK EQVMIFVAGT GFPYFTTDSC AAIRAAETES DATA SEQUENCE SIILMGKNGV DGVYDSDXXX XXXXXFYEHI TFNMALTQNL KVMDATALAL DATA SEQUENCE CQENNINLLV FNIDKPNAIV DVLEKKNKYT IVSK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.319 176.300 0.032 0.000 0.893 2 R CA 0.000 56.114 56.100 0.023 0.000 0.921 2 R CB 0.000 30.315 30.300 0.025 0.000 0.687 3 K N 0.589 121.011 120.400 0.036 0.000 2.494 3 K HA 0.110 4.430 4.320 0.001 0.000 0.201 3 K C 0.603 177.247 176.600 0.073 0.000 1.338 3 K CA 0.060 56.375 56.287 0.047 0.000 0.935 3 K CB 0.478 33.000 32.500 0.037 0.000 1.514 3 K HN 0.184 nan 8.250 nan 0.000 0.490 4 Q N 2.018 121.855 119.800 0.062 0.000 2.319 4 Q HA 0.066 4.407 4.340 0.001 0.000 0.217 4 Q C -1.057 175.053 176.000 0.183 0.000 0.924 4 Q CA 0.445 56.302 55.803 0.090 0.000 0.964 4 Q CB -0.084 28.631 28.738 -0.038 0.000 1.025 4 Q HN 0.044 nan 8.270 nan 0.000 0.465 5 R N 0.358 120.954 120.500 0.161 0.000 2.514 5 R HA 0.608 4.949 4.340 0.001 0.000 0.301 5 R C -0.399 175.977 176.300 0.127 0.000 0.962 5 R CA -0.684 55.506 56.100 0.150 0.000 0.882 5 R CB 1.326 31.685 30.300 0.098 0.000 1.143 5 R HN 0.248 nan 8.270 nan 0.000 0.452 6 I N -1.758 118.866 120.570 0.091 0.000 2.785 6 I HA 0.608 4.779 4.170 0.001 0.000 0.302 6 I C -0.780 175.355 176.117 0.029 0.000 1.069 6 I CA -1.354 59.950 61.300 0.005 0.000 1.045 6 I CB 2.238 40.138 38.000 -0.167 0.000 1.236 6 I HN 0.162 nan 8.210 nan 0.000 0.429 7 V N 5.578 125.509 119.914 0.029 0.000 2.417 7 V HA 0.466 4.587 4.120 0.001 0.000 0.291 7 V C -0.046 176.076 176.094 0.048 0.000 1.024 7 V CA -0.371 61.965 62.300 0.059 0.000 0.861 7 V CB 1.664 33.522 31.823 0.059 0.000 0.985 7 V HN 0.513 nan 8.190 nan 0.000 0.436 8 I N 5.366 125.973 120.570 0.062 0.000 2.330 8 I HA 0.386 4.557 4.170 0.001 0.000 0.289 8 I C 0.292 176.458 176.117 0.082 0.000 1.001 8 I CA -0.373 60.972 61.300 0.074 0.000 1.193 8 I CB 1.156 39.195 38.000 0.066 0.000 1.345 8 I HN 0.453 nan 8.210 nan 0.000 0.461 9 K N 8.107 128.554 120.400 0.077 0.000 2.310 9 K HA 0.426 4.747 4.320 0.001 0.000 0.290 9 K C -0.895 175.730 176.600 0.041 0.000 1.077 9 K CA -0.239 56.083 56.287 0.058 0.000 0.922 9 K CB 0.524 33.050 32.500 0.044 0.000 1.057 9 K HN 0.605 nan 8.250 nan 0.000 0.479 10 I N 4.447 125.044 120.570 0.045 0.000 2.359 10 I HA 0.022 4.193 4.170 0.001 0.000 0.284 10 I C 0.453 176.586 176.117 0.028 0.000 1.018 10 I CA -0.528 60.791 61.300 0.032 0.000 1.173 10 I CB 1.579 39.605 38.000 0.042 0.000 1.326 10 I HN 0.621 nan 8.210 nan 0.000 0.462 11 S N 3.869 119.576 115.700 0.012 0.000 2.589 11 S HA 0.192 4.662 4.470 0.001 0.000 0.265 11 S C 1.510 176.123 174.600 0.022 0.000 1.342 11 S CA -0.007 58.203 58.200 0.017 0.000 1.005 11 S CB 1.432 64.633 63.200 0.002 0.000 0.909 11 S HN 0.774 nan 8.310 nan 0.000 0.555 12 G N 1.022 109.840 108.800 0.030 0.000 2.442 12 G HA2 -0.091 3.870 3.960 0.001 0.000 0.219 12 G HA3 -0.091 3.870 3.960 0.001 0.000 0.219 12 G C 1.589 176.503 174.900 0.023 0.000 1.141 12 G CA 0.814 45.934 45.100 0.034 0.000 0.763 12 G HN 1.229 nan 8.290 nan 0.000 0.554 13 A N -0.133 122.694 122.820 0.012 0.000 2.024 13 A HA -0.107 4.214 4.320 0.001 0.000 0.220 13 A C 2.457 180.042 177.584 0.002 0.000 1.164 13 A CA 1.727 53.767 52.037 0.004 0.000 0.643 13 A CB -0.885 18.112 19.000 -0.004 0.000 0.806 13 A HN 0.443 nan 8.150 nan 0.000 0.451 14 C N -1.429 117.872 119.300 0.003 0.000 2.437 14 C HA 0.083 4.544 4.460 0.001 0.000 0.283 14 C C 2.065 177.059 174.990 0.008 0.000 1.424 14 C CA 0.827 59.847 59.018 0.002 0.000 1.782 14 C CB -1.335 26.407 27.740 0.005 0.000 1.833 14 C HN 0.578 nan 8.230 nan 0.000 0.532 15 L N -0.354 120.878 121.223 0.015 0.000 2.616 15 L HA 0.230 4.571 4.340 0.001 0.000 0.229 15 L C 0.769 177.652 176.870 0.022 0.000 1.110 15 L CA 0.817 55.670 54.840 0.021 0.000 0.884 15 L CB -0.191 41.887 42.059 0.032 0.000 1.115 15 L HN 0.130 nan 8.230 nan 0.000 0.481 16 K N -0.380 120.030 120.400 0.017 0.000 2.270 16 K HA 0.269 4.590 4.320 0.001 0.000 0.255 16 K C 0.202 176.806 176.600 0.008 0.000 0.936 16 K CA -0.472 55.826 56.287 0.019 0.000 0.809 16 K CB 1.728 34.241 32.500 0.022 0.000 1.131 16 K HN -0.177 nan 8.250 nan 0.000 0.427 17 Q N 1.380 121.186 119.800 0.009 0.000 2.263 17 Q HA 0.090 4.431 4.340 0.001 0.000 0.196 17 Q C 0.057 176.061 176.000 0.007 0.000 0.965 17 Q CA 1.160 56.963 55.803 0.001 0.000 0.851 17 Q CB 0.465 29.200 28.738 -0.005 0.000 0.948 17 Q HN 0.816 nan 8.270 nan 0.000 0.516 18 N N -1.116 117.593 118.700 0.016 0.000 2.972 18 N HA 0.170 4.911 4.740 0.001 0.000 0.262 18 N C -0.508 175.014 175.510 0.020 0.000 1.478 18 N CA -0.542 52.517 53.050 0.015 0.000 0.841 18 N CB 0.672 39.168 38.487 0.015 0.000 1.512 18 N HN -0.292 nan 8.380 nan 0.000 0.548 19 D N 0.288 120.697 120.400 0.016 0.000 2.310 19 D HA -0.104 4.537 4.640 0.001 0.000 0.212 19 D C 1.803 178.116 176.300 0.023 0.000 0.965 19 D CA 1.190 55.200 54.000 0.017 0.000 0.879 19 D CB -0.136 40.670 40.800 0.010 0.000 0.921 19 D HN 0.599 nan 8.370 nan 0.000 0.510 20 S N -1.108 114.608 115.700 0.026 0.000 2.423 20 S HA -0.038 4.433 4.470 0.001 0.000 0.231 20 S C 1.063 175.686 174.600 0.037 0.000 1.014 20 S CA 0.096 58.314 58.200 0.030 0.000 0.965 20 S CB 0.233 63.452 63.200 0.031 0.000 0.785 20 S HN 0.038 nan 8.310 nan 0.000 0.495 21 S N -0.007 115.719 115.700 0.043 0.000 2.619 21 S HA 0.507 4.978 4.470 0.001 0.000 0.280 21 S C 0.677 175.308 174.600 0.051 0.000 1.150 21 S CA -0.815 57.417 58.200 0.052 0.000 0.978 21 S CB 0.988 64.231 63.200 0.072 0.000 1.041 21 S HN 0.417 nan 8.310 nan 0.000 0.485 22 I N 2.894 123.494 120.570 0.050 0.000 2.361 22 I HA 0.263 4.434 4.170 0.001 0.000 0.251 22 I C 0.100 176.248 176.117 0.052 0.000 1.133 22 I CA 1.188 62.517 61.300 0.050 0.000 1.413 22 I CB -0.138 37.894 38.000 0.053 0.000 1.073 22 I HN 0.460 nan 8.210 nan 0.000 0.424 23 I N 1.103 121.710 120.570 0.061 0.000 2.466 23 I HA 0.309 4.480 4.170 0.001 0.000 0.289 23 I C -1.184 174.989 176.117 0.095 0.000 1.026 23 I CA -0.587 60.754 61.300 0.069 0.000 1.078 23 I CB 1.907 39.949 38.000 0.069 0.000 1.249 23 I HN -0.022 nan 8.210 nan 0.000 0.429 24 D N 4.238 124.686 120.400 0.080 0.000 2.232 24 D HA 0.246 4.886 4.640 0.001 0.000 0.242 24 D C 0.869 177.222 176.300 0.088 0.000 1.093 24 D CA -0.435 53.619 54.000 0.089 0.000 0.845 24 D CB 0.954 41.758 40.800 0.007 0.000 1.124 24 D HN 0.416 nan 8.370 nan 0.000 0.467 25 F N 3.909 123.874 119.950 0.026 0.000 2.186 25 F HA -0.039 4.489 4.527 0.001 0.000 0.299 25 F C 1.709 177.527 175.800 0.031 0.000 1.090 25 F CA 0.433 58.452 58.000 0.031 0.000 1.307 25 F CB -0.611 38.407 39.000 0.031 0.000 1.019 25 F HN 0.420 nan 8.300 nan 0.000 0.489 26 I N 0.965 121.012 120.570 -0.872 0.000 2.252 26 I HA -0.209 3.962 4.170 0.001 0.000 0.245 26 I C 2.238 178.215 176.117 -0.232 0.000 1.102 26 I CA 1.544 62.489 61.300 -0.592 0.000 1.385 26 I CB -0.366 37.225 38.000 -0.682 0.000 1.064 26 I HN 0.128 nan 8.210 nan 0.000 0.414 27 K N 0.766 121.064 120.400 -0.170 0.000 2.025 27 K HA -0.141 4.179 4.320 0.001 0.000 0.207 27 K C 2.236 178.820 176.600 -0.028 0.000 1.049 27 K CA 1.880 58.123 56.287 -0.073 0.000 0.933 27 K CB -0.237 32.234 32.500 -0.048 0.000 0.714 27 K HN 0.452 nan 8.250 nan 0.000 0.438 28 I N 1.465 122.031 120.570 -0.007 0.000 2.353 28 I HA -0.272 3.899 4.170 0.001 0.000 0.248 28 I C 1.444 177.582 176.117 0.035 0.000 1.119 28 I CA 1.316 62.633 61.300 0.027 0.000 1.417 28 I CB -0.032 37.999 38.000 0.052 0.000 1.078 28 I HN 0.238 nan 8.210 nan 0.000 0.421 29 N N 0.399 119.120 118.700 0.035 0.000 2.188 29 N HA -0.238 4.502 4.740 0.001 0.000 0.184 29 N C 1.467 176.993 175.510 0.027 0.000 1.018 29 N CA 1.379 54.459 53.050 0.050 0.000 0.858 29 N CB -0.063 38.470 38.487 0.077 0.000 0.989 29 N HN 0.390 nan 8.380 nan 0.000 0.426 30 D N 1.018 121.418 120.400 -0.000 0.000 2.117 30 D HA -0.119 4.522 4.640 0.001 0.000 0.197 30 D C 1.878 178.188 176.300 0.018 0.000 0.987 30 D CA 0.917 54.919 54.000 0.003 0.000 0.829 30 D CB -0.066 40.726 40.800 -0.013 0.000 0.961 30 D HN 0.163 nan 8.370 nan 0.000 0.460 31 L N 0.156 121.391 121.223 0.021 0.000 2.012 31 L HA -0.141 4.200 4.340 0.001 0.000 0.210 31 L C 2.723 179.611 176.870 0.031 0.000 1.073 31 L CA 1.259 56.118 54.840 0.031 0.000 0.748 31 L CB -0.682 41.396 42.059 0.032 0.000 0.891 31 L HN 0.133 nan 8.230 nan 0.000 0.431 32 A N -0.242 122.596 122.820 0.031 0.000 1.908 32 A HA -0.251 4.070 4.320 0.001 0.000 0.218 32 A C 2.181 179.784 177.584 0.032 0.000 1.181 32 A CA 1.856 53.912 52.037 0.032 0.000 0.627 32 A CB -0.508 18.516 19.000 0.040 0.000 0.818 32 A HN 0.453 nan 8.150 nan 0.000 0.445 33 E N -0.598 119.622 120.200 0.033 0.000 2.077 33 E HA -0.238 4.113 4.350 0.001 0.000 0.193 33 E C 2.346 178.962 176.600 0.026 0.000 0.989 33 E CA 1.452 57.871 56.400 0.031 0.000 0.800 33 E CB -0.164 29.553 29.700 0.028 0.000 0.746 33 E HN 0.743 nan 8.360 nan 0.000 0.452 34 Q N 0.136 119.951 119.800 0.025 0.000 2.084 34 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 34 Q C 2.279 178.292 176.000 0.021 0.000 0.978 34 Q CA 1.082 56.898 55.803 0.022 0.000 0.844 34 Q CB -0.078 28.674 28.738 0.024 0.000 0.898 34 Q HN 0.332 nan 8.270 nan 0.000 0.426 35 I N 0.804 121.388 120.570 0.024 0.000 2.226 35 I HA -0.274 3.897 4.170 0.001 0.000 0.245 35 I C 2.498 178.632 176.117 0.028 0.000 1.100 35 I CA 1.072 62.386 61.300 0.023 0.000 1.374 35 I CB -0.303 37.709 38.000 0.021 0.000 1.057 35 I HN 0.289 nan 8.210 nan 0.000 0.413 36 E N 1.597 121.813 120.200 0.027 0.000 2.049 36 E HA -0.298 4.052 4.350 0.001 0.000 0.198 36 E C 2.136 178.755 176.600 0.031 0.000 1.007 36 E CA 1.724 58.140 56.400 0.028 0.000 0.809 36 E CB 0.062 29.779 29.700 0.028 0.000 0.749 36 E HN 0.452 nan 8.360 nan 0.000 0.450 37 K N 0.024 120.443 120.400 0.032 0.000 2.057 37 K HA -0.088 4.232 4.320 0.001 0.000 0.206 37 K C 2.262 178.895 176.600 0.054 0.000 1.050 37 K CA 1.319 57.627 56.287 0.035 0.000 0.935 37 K CB -0.122 32.395 32.500 0.028 0.000 0.715 37 K HN 0.205 nan 8.250 nan 0.000 0.439 38 I N 1.374 121.981 120.570 0.061 0.000 2.286 38 I HA -0.266 3.904 4.170 0.001 0.000 0.248 38 I C 2.279 178.487 176.117 0.151 0.000 1.115 38 I CA 1.293 62.660 61.300 0.112 0.000 1.392 38 I CB -0.334 37.693 38.000 0.045 0.000 1.065 38 I HN 0.175 nan 8.210 nan 0.000 0.418 39 S N 0.434 116.188 115.700 0.089 0.000 2.507 39 S HA -0.066 4.405 4.470 0.001 0.000 0.235 39 S C 1.754 176.390 174.600 0.059 0.000 0.988 39 S CA 0.457 58.705 58.200 0.079 0.000 0.944 39 S CB -0.243 62.984 63.200 0.045 0.000 0.762 39 S HN 0.333 nan 8.310 nan 0.000 0.526 40 K N 1.547 121.977 120.400 0.050 0.000 2.217 40 K HA 0.143 4.464 4.320 0.001 0.000 0.202 40 K C 1.541 178.136 176.600 -0.008 0.000 1.051 40 K CA 0.836 57.135 56.287 0.019 0.000 0.952 40 K CB -0.088 32.420 32.500 0.015 0.000 0.736 40 K HN 0.488 nan 8.250 nan 0.000 0.453 41 K N -0.966 119.433 120.400 -0.002 0.000 2.391 41 K HA 0.149 4.470 4.320 0.001 0.000 0.197 41 K C -0.176 176.228 176.600 -0.325 0.000 1.087 41 K CA 0.095 56.288 56.287 -0.156 0.000 1.012 41 K CB 0.769 33.158 32.500 -0.184 0.000 0.925 41 K HN -0.031 nan 8.250 nan 0.000 0.547 42 Y N 0.017 120.313 120.300 -0.007 0.000 2.545 42 Y HA 0.390 4.941 4.550 0.001 0.000 0.348 42 Y C -0.189 175.712 175.900 0.002 0.000 1.002 42 Y CA -1.096 57.002 58.100 -0.003 0.000 1.039 42 Y CB 1.473 39.930 38.460 -0.005 0.000 1.271 42 Y HN -0.212 nan 8.280 nan 0.000 0.467 43 I N 3.106 123.787 120.570 0.184 0.000 2.337 43 I HA 0.222 4.393 4.170 0.001 0.000 0.291 43 I C -0.836 175.355 176.117 0.123 0.000 1.046 43 I CA -0.343 61.027 61.300 0.116 0.000 1.324 43 I CB 0.330 38.380 38.000 0.083 0.000 1.409 43 I HN 0.191 nan 8.210 nan 0.000 0.494 44 V N 5.888 125.854 119.914 0.087 0.000 2.370 44 V HA 0.307 4.428 4.120 0.001 0.000 0.279 44 V C 0.131 176.261 176.094 0.060 0.000 1.029 44 V CA -0.357 61.981 62.300 0.065 0.000 0.870 44 V CB 1.414 33.263 31.823 0.044 0.000 0.984 44 V HN 0.701 nan 8.190 nan 0.000 0.451 45 S N 5.828 121.588 115.700 0.101 0.000 2.437 45 S HA 0.681 5.152 4.470 0.001 0.000 0.305 45 S C -0.377 174.315 174.600 0.153 0.000 1.109 45 S CA -0.363 57.942 58.200 0.174 0.000 1.099 45 S CB 1.140 64.554 63.200 0.357 0.000 1.004 45 S HN 0.535 nan 8.310 nan 0.000 0.475 46 I N 2.985 123.631 120.570 0.126 0.000 2.354 46 I HA 0.377 4.548 4.170 0.001 0.000 0.292 46 I C -0.777 175.448 176.117 0.180 0.000 0.989 46 I CA -0.651 60.716 61.300 0.112 0.000 1.188 46 I CB 1.602 39.631 38.000 0.049 0.000 1.342 46 I HN 0.256 nan 8.210 nan 0.000 0.457 47 V N 7.726 127.733 119.914 0.155 0.000 2.357 47 V HA 0.401 4.522 4.120 0.001 0.000 0.284 47 V C 0.011 176.164 176.094 0.098 0.000 1.018 47 V CA -0.496 61.893 62.300 0.149 0.000 0.841 47 V CB 1.424 33.315 31.823 0.113 0.000 0.991 47 V HN 0.482 nan 8.190 nan 0.000 0.437 48 L N 4.068 125.347 121.223 0.094 0.000 2.325 48 L HA 0.753 5.094 4.340 0.001 0.000 0.279 48 L C 0.992 177.904 176.870 0.069 0.000 1.054 48 L CA -0.072 54.810 54.840 0.071 0.000 0.804 48 L CB 1.566 43.662 42.059 0.062 0.000 1.200 48 L HN 0.727 nan 8.230 nan 0.000 0.436 49 G N 0.327 109.163 108.800 0.061 0.000 2.531 49 G HA2 0.480 4.441 3.960 0.001 0.000 0.313 49 G HA3 0.480 4.441 3.960 0.001 0.000 0.313 49 G C 0.376 175.319 174.900 0.071 0.000 1.238 49 G CA -0.079 45.061 45.100 0.066 0.000 0.994 49 G HN 0.749 nan 8.290 nan 0.000 0.493 50 G N -1.456 107.397 108.800 0.089 0.000 3.839 50 G HA2 0.372 4.333 3.960 0.001 0.000 0.286 50 G HA3 0.372 4.333 3.960 0.001 0.000 0.286 50 G C 1.158 176.130 174.900 0.120 0.000 1.005 50 G CA 0.933 46.098 45.100 0.108 0.000 0.824 50 G HN 0.960 nan 8.290 nan 0.000 0.489 51 G N 2.068 110.916 108.800 0.080 0.000 2.479 51 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 51 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 51 G C 1.617 176.540 174.900 0.038 0.000 1.115 51 G CA 1.195 46.324 45.100 0.047 0.000 0.757 51 G HN 0.530 nan 8.290 nan 0.000 0.560 52 N N 0.601 119.331 118.700 0.049 0.000 2.381 52 N HA -0.016 4.725 4.740 0.001 0.000 0.182 52 N C 1.771 177.319 175.510 0.063 0.000 1.025 52 N CA 0.998 54.075 53.050 0.045 0.000 0.888 52 N CB -0.110 38.404 38.487 0.043 0.000 0.965 52 N HN 0.465 nan 8.380 nan 0.000 0.438 53 I N -2.491 118.139 120.570 0.101 0.000 3.812 53 I HA 0.226 4.397 4.170 0.001 0.000 0.292 53 I C 0.287 176.547 176.117 0.239 0.000 1.206 53 I CA -0.071 61.315 61.300 0.143 0.000 1.370 53 I CB 0.620 38.703 38.000 0.138 0.000 1.328 53 I HN 0.079 nan 8.210 nan 0.000 0.453 54 W N 4.038 125.341 121.300 0.004 0.000 2.998 54 W HA 0.502 5.163 4.660 0.001 0.000 0.335 54 W C -1.249 175.270 176.519 0.000 0.000 1.110 54 W CA -0.553 56.793 57.345 0.001 0.000 1.230 54 W CB 1.812 31.272 29.460 -0.000 0.000 1.405 54 W HN -0.063 nan 8.180 nan 0.000 0.493 55 R N 1.960 122.022 120.500 -0.731 0.000 2.855 55 R HA 0.586 4.927 4.340 0.001 0.000 0.266 55 R C 0.619 176.507 176.300 -0.686 0.000 1.034 55 R CA -0.357 55.432 56.100 -0.518 0.000 0.944 55 R CB 0.898 31.040 30.300 -0.262 0.000 1.219 55 R HN 0.513 nan 8.270 nan 0.000 0.474 56 G N 0.240 108.843 108.800 -0.329 0.000 2.432 56 G HA2 -0.307 3.653 3.960 0.001 0.000 0.219 56 G HA3 -0.307 3.653 3.960 0.001 0.000 0.219 56 G C 1.329 176.085 174.900 -0.239 0.000 1.135 56 G CA 1.076 46.041 45.100 -0.224 0.000 0.767 56 G HN 0.714 nan 8.290 nan 0.000 0.550 57 S N 0.699 116.251 115.700 -0.247 0.000 2.383 57 S HA -0.036 4.435 4.470 0.001 0.000 0.227 57 S C 2.304 176.763 174.600 -0.236 0.000 1.026 57 S CA 1.078 59.162 58.200 -0.193 0.000 0.981 57 S CB -0.366 62.743 63.200 -0.151 0.000 0.818 57 S HN 0.380 nan 8.310 nan 0.000 0.472 58 I N 2.378 122.705 120.570 -0.405 0.000 2.315 58 I HA -0.053 4.117 4.170 0.001 0.000 0.248 58 I C 3.070 178.995 176.117 -0.320 0.000 1.117 58 I CA 0.936 61.980 61.300 -0.427 0.000 1.404 58 I CB -0.754 36.827 38.000 -0.699 0.000 1.071 58 I HN 0.397 nan 8.210 nan 0.000 0.419 59 A N 1.233 123.833 122.820 -0.366 0.000 1.908 59 A HA -0.218 4.103 4.320 0.001 0.000 0.218 59 A C 2.387 179.980 177.584 0.016 0.000 1.181 59 A CA 1.634 53.676 52.037 0.009 0.000 0.627 59 A CB -0.435 18.629 19.000 0.107 0.000 0.818 59 A HN 0.302 nan 8.150 nan 0.000 0.445 60 K N -0.490 119.884 120.400 -0.044 0.000 2.026 60 K HA -0.159 4.162 4.320 0.001 0.000 0.208 60 K C 1.962 178.554 176.600 -0.013 0.000 1.048 60 K CA 1.562 57.836 56.287 -0.022 0.000 0.929 60 K CB -0.270 32.208 32.500 -0.037 0.000 0.713 60 K HN 0.632 nan 8.250 nan 0.000 0.439 61 E N 0.727 120.908 120.200 -0.032 0.000 2.118 61 E HA -0.157 4.193 4.350 0.001 0.000 0.195 61 E C 1.717 178.324 176.600 0.012 0.000 0.992 61 E CA 0.898 57.288 56.400 -0.017 0.000 0.804 61 E CB -0.034 29.645 29.700 -0.034 0.000 0.741 61 E HN 0.223 nan 8.360 nan 0.000 0.458 62 L N 0.668 121.912 121.223 0.036 0.000 2.612 62 L HA 0.006 4.346 4.340 0.001 0.000 0.230 62 L C 0.204 177.111 176.870 0.063 0.000 1.140 62 L CA -0.188 54.694 54.840 0.070 0.000 0.896 62 L CB 0.022 42.165 42.059 0.140 0.000 1.065 62 L HN 0.063 nan 8.230 nan 0.000 0.447 63 D N 1.182 121.609 120.400 0.046 0.000 2.697 63 D HA -0.273 4.368 4.640 0.001 0.000 0.235 63 D C 0.003 176.335 176.300 0.054 0.000 1.167 63 D CA 0.818 54.842 54.000 0.040 0.000 0.656 63 D CB -0.523 40.295 40.800 0.030 0.000 1.025 63 D HN 0.219 nan 8.370 nan 0.000 0.419 64 M N 1.407 121.052 119.600 0.075 0.000 2.129 64 M HA 0.224 4.705 4.480 0.001 0.000 0.348 64 M C 0.076 176.420 176.300 0.073 0.000 1.116 64 M CA -0.780 54.575 55.300 0.092 0.000 1.022 64 M CB 0.842 33.546 32.600 0.173 0.000 1.599 64 M HN 0.162 nan 8.290 nan 0.000 0.449 65 D N 2.534 122.966 120.400 0.053 0.000 2.400 65 D HA -0.031 4.610 4.640 0.001 0.000 0.238 65 D C 0.986 177.304 176.300 0.030 0.000 1.157 65 D CA -0.019 54.008 54.000 0.045 0.000 0.889 65 D CB 0.969 41.796 40.800 0.044 0.000 1.199 65 D HN 0.640 nan 8.370 nan 0.000 0.436 66 R N 1.847 122.350 120.500 0.004 0.000 2.105 66 R HA -0.149 4.192 4.340 0.001 0.000 0.239 66 R C 1.395 177.623 176.300 -0.121 0.000 1.135 66 R CA 1.658 57.695 56.100 -0.104 0.000 0.967 66 R CB -0.616 29.527 30.300 -0.261 0.000 0.861 66 R HN 0.535 nan 8.270 nan 0.000 0.442 67 N N 0.194 118.873 118.700 -0.035 0.000 2.104 67 N HA -0.179 4.562 4.740 0.001 0.000 0.190 67 N C 1.504 176.994 175.510 -0.033 0.000 1.024 67 N CA 1.410 54.455 53.050 -0.008 0.000 0.853 67 N CB -0.370 38.144 38.487 0.045 0.000 1.008 67 N HN 0.209 nan 8.380 nan 0.000 0.424 68 L N 0.784 121.991 121.223 -0.025 0.000 2.109 68 L HA 0.115 4.456 4.340 0.001 0.000 0.207 68 L C 2.073 178.902 176.870 -0.068 0.000 1.086 68 L CA 1.189 55.999 54.840 -0.051 0.000 0.760 68 L CB -0.809 41.230 42.059 -0.033 0.000 0.910 68 L HN 0.105 nan 8.230 nan 0.000 0.437 69 A N -0.681 122.150 122.820 0.020 0.000 1.883 69 A HA -0.237 4.084 4.320 0.001 0.000 0.217 69 A C 2.009 179.651 177.584 0.097 0.000 1.186 69 A CA 2.027 54.160 52.037 0.160 0.000 0.624 69 A CB -0.841 18.309 19.000 0.250 0.000 0.822 69 A HN 0.506 nan 8.150 nan 0.000 0.444 70 D N -0.356 120.058 120.400 0.023 0.000 2.178 70 D HA -0.107 4.534 4.640 0.001 0.000 0.202 70 D C 1.706 177.979 176.300 -0.045 0.000 0.974 70 D CA 1.018 55.026 54.000 0.014 0.000 0.841 70 D CB -0.537 40.258 40.800 -0.009 0.000 0.953 70 D HN 0.636 nan 8.370 nan 0.000 0.478 71 N N -0.097 118.544 118.700 -0.098 0.000 2.120 71 N HA -0.103 4.638 4.740 0.001 0.000 0.188 71 N C 1.860 177.231 175.510 -0.231 0.000 1.024 71 N CA 0.657 53.624 53.050 -0.138 0.000 0.852 71 N CB 0.056 38.463 38.487 -0.134 0.000 1.003 71 N HN 0.065 nan 8.380 nan 0.000 0.424 72 M N 0.367 119.719 119.600 -0.414 0.000 2.080 72 M HA -0.070 4.411 4.480 0.001 0.000 0.260 72 M C 2.447 178.416 176.300 -0.552 0.000 1.068 72 M CA 1.276 56.132 55.300 -0.740 0.000 1.109 72 M CB -1.572 30.002 32.600 -1.709 0.000 1.342 72 M HN 0.199 nan 8.290 nan 0.000 0.405 73 G N -0.091 108.501 108.800 -0.348 0.000 2.442 73 G HA2 -0.212 3.748 3.960 0.001 0.000 0.219 73 G HA3 -0.212 3.748 3.960 0.001 0.000 0.219 73 G C 1.638 176.539 174.900 0.001 0.000 1.141 73 G CA 0.723 45.835 45.100 0.020 0.000 0.763 73 G HN 0.374 nan 8.290 nan 0.000 0.554 74 M N -0.740 118.836 119.600 -0.040 0.000 2.132 74 M HA 0.057 4.538 4.480 0.001 0.000 0.263 74 M C 2.550 178.830 176.300 -0.033 0.000 1.065 74 M CA 1.367 56.655 55.300 -0.021 0.000 1.122 74 M CB -0.184 32.397 32.600 -0.031 0.000 1.365 74 M HN 0.295 nan 8.290 nan 0.000 0.411 75 M N 0.271 119.824 119.600 -0.077 0.000 2.175 75 M HA -0.040 4.441 4.480 0.001 0.000 0.264 75 M C 2.129 178.407 176.300 -0.038 0.000 1.063 75 M CA 1.710 56.969 55.300 -0.069 0.000 1.119 75 M CB -0.324 32.211 32.600 -0.108 0.000 1.377 75 M HN 0.222 nan 8.290 nan 0.000 0.415 76 A N -0.621 122.182 122.820 -0.028 0.000 1.908 76 A HA -0.205 4.116 4.320 0.001 0.000 0.218 76 A C 2.256 179.863 177.584 0.038 0.000 1.181 76 A CA 2.421 54.475 52.037 0.028 0.000 0.627 76 A CB -1.674 17.382 19.000 0.094 0.000 0.818 76 A HN 0.674 nan 8.150 nan 0.000 0.445 77 T N -1.381 113.196 114.554 0.038 0.000 2.867 77 T HA -0.067 4.284 4.350 0.001 0.000 0.268 77 T C 1.798 176.517 174.700 0.032 0.000 1.057 77 T CA 1.394 63.520 62.100 0.044 0.000 1.136 77 T CB -0.653 68.247 68.868 0.053 0.000 0.874 77 T HN 0.391 nan 8.240 nan 0.000 0.466 78 I N 0.800 121.380 120.570 0.018 0.000 2.226 78 I HA -0.067 4.104 4.170 0.001 0.000 0.245 78 I C 2.564 178.686 176.117 0.007 0.000 1.100 78 I CA 1.287 62.592 61.300 0.009 0.000 1.374 78 I CB -0.514 37.484 38.000 -0.004 0.000 1.057 78 I HN 0.207 nan 8.210 nan 0.000 0.413 79 I N 1.076 121.651 120.570 0.009 0.000 2.127 79 I HA -0.320 3.851 4.170 0.001 0.000 0.241 79 I C 2.314 178.443 176.117 0.020 0.000 1.075 79 I CA 1.481 62.789 61.300 0.012 0.000 1.334 79 I CB -0.548 37.462 38.000 0.017 0.000 1.040 79 I HN 0.304 nan 8.210 nan 0.000 0.405 80 N N 1.116 119.833 118.700 0.028 0.000 2.104 80 N HA -0.138 4.603 4.740 0.001 0.000 0.190 80 N C 1.882 177.406 175.510 0.024 0.000 1.024 80 N CA 1.646 54.715 53.050 0.032 0.000 0.853 80 N CB -0.849 37.662 38.487 0.040 0.000 1.008 80 N HN 0.451 nan 8.380 nan 0.000 0.424 81 G N 1.144 109.956 108.800 0.020 0.000 2.418 81 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 81 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 81 G C 1.658 176.557 174.900 -0.002 0.000 1.158 81 G CA 0.387 45.494 45.100 0.011 0.000 0.771 81 G HN 0.248 nan 8.290 nan 0.000 0.545 82 L N 0.472 121.694 121.223 -0.002 0.000 2.156 82 L HA 0.051 4.392 4.340 0.001 0.000 0.208 82 L C 3.360 180.222 176.870 -0.013 0.000 1.095 82 L CA 0.742 55.575 54.840 -0.011 0.000 0.770 82 L CB -0.300 41.753 42.059 -0.011 0.000 0.914 82 L HN 0.306 nan 8.230 nan 0.000 0.439 83 A N -0.039 122.782 122.820 0.002 0.000 1.898 83 A HA -0.184 4.136 4.320 0.001 0.000 0.216 83 A C 2.281 179.867 177.584 0.004 0.000 1.181 83 A CA 1.290 53.333 52.037 0.010 0.000 0.620 83 A CB -0.633 18.384 19.000 0.028 0.000 0.819 83 A HN 0.343 nan 8.150 nan 0.000 0.442 84 L N -0.579 120.647 121.223 0.005 0.000 2.093 84 L HA -0.175 4.166 4.340 0.001 0.000 0.208 84 L C 2.614 179.472 176.870 -0.021 0.000 1.085 84 L CA 2.141 56.982 54.840 0.002 0.000 0.755 84 L CB -0.414 41.650 42.059 0.008 0.000 0.904 84 L HN 0.692 nan 8.230 nan 0.000 0.435 85 E N 0.139 120.320 120.200 -0.032 0.000 2.085 85 E HA -0.318 4.032 4.350 0.001 0.000 0.194 85 E C 1.828 178.374 176.600 -0.090 0.000 0.994 85 E CA 1.792 58.162 56.400 -0.050 0.000 0.801 85 E CB -0.037 29.637 29.700 -0.042 0.000 0.743 85 E HN 0.444 nan 8.360 nan 0.000 0.453 86 N N 0.253 118.888 118.700 -0.108 0.000 2.069 86 N HA -0.180 4.561 4.740 0.001 0.000 0.191 86 N C 1.671 176.992 175.510 -0.315 0.000 1.031 86 N CA 2.013 54.931 53.050 -0.221 0.000 0.852 86 N CB -0.348 38.052 38.487 -0.146 0.000 1.018 86 N HN 0.259 nan 8.380 nan 0.000 0.423 87 A N 0.234 122.985 122.820 -0.116 0.000 1.933 87 A HA -0.066 4.254 4.320 0.001 0.000 0.218 87 A C 2.306 179.883 177.584 -0.011 0.000 1.175 87 A CA 1.106 53.135 52.037 -0.014 0.000 0.628 87 A CB -0.742 18.284 19.000 0.043 0.000 0.814 87 A HN 0.386 nan 8.150 nan 0.000 0.444 88 L N -0.578 120.623 121.223 -0.037 0.000 2.156 88 L HA -0.124 4.217 4.340 0.001 0.000 0.208 88 L C 2.211 179.065 176.870 -0.027 0.000 1.095 88 L CA 0.739 55.569 54.840 -0.017 0.000 0.770 88 L CB -0.532 41.516 42.059 -0.018 0.000 0.914 88 L HN 0.321 nan 8.230 nan 0.000 0.439 89 N N -0.529 118.118 118.700 -0.090 0.000 2.104 89 N HA -0.193 4.548 4.740 0.001 0.000 0.190 89 N C 1.783 177.290 175.510 -0.006 0.000 1.024 89 N CA 1.198 54.197 53.050 -0.084 0.000 0.853 89 N CB -0.358 38.035 38.487 -0.156 0.000 1.008 89 N HN 0.344 nan 8.380 nan 0.000 0.424 90 H N 0.184 119.264 119.070 0.018 0.000 2.489 90 H HA 0.077 4.634 4.556 0.001 0.000 0.293 90 H C 1.438 176.777 175.328 0.019 0.000 1.066 90 H CA 0.562 56.621 56.048 0.019 0.000 1.305 90 H CB -0.058 29.719 29.762 0.026 0.000 1.386 90 H HN 0.223 nan 8.280 nan 0.000 0.551 91 L N 0.193 121.491 121.223 0.126 0.000 2.700 91 L HA 0.079 4.420 4.340 0.001 0.000 0.234 91 L C 0.210 177.111 176.870 0.051 0.000 1.156 91 L CA -0.068 54.818 54.840 0.077 0.000 0.946 91 L CB 0.083 42.179 42.059 0.062 0.000 1.216 91 L HN 0.114 nan 8.230 nan 0.000 0.493 92 N N -0.458 118.272 118.700 0.050 0.000 2.741 92 N HA -0.140 4.600 4.740 0.001 0.000 0.250 92 N C -0.195 175.326 175.510 0.018 0.000 1.115 92 N CA 0.446 53.515 53.050 0.032 0.000 0.724 92 N CB -1.620 36.886 38.487 0.031 0.000 1.090 92 N HN 0.090 nan 8.380 nan 0.000 0.558 93 V N 1.140 121.062 119.914 0.013 0.000 2.488 93 V HA 0.134 4.255 4.120 0.001 0.000 0.277 93 V C 0.984 177.075 176.094 -0.006 0.000 1.046 93 V CA -0.708 61.595 62.300 0.005 0.000 0.986 93 V CB 1.422 33.248 31.823 0.006 0.000 0.989 93 V HN 0.195 nan 8.190 nan 0.000 0.475 94 N N 3.500 122.195 118.700 -0.008 0.000 2.438 94 N HA 0.155 4.895 4.740 0.001 0.000 0.267 94 N C -0.331 175.162 175.510 -0.029 0.000 1.222 94 N CA 0.551 53.591 53.050 -0.017 0.000 0.930 94 N CB 0.741 39.218 38.487 -0.017 0.000 1.083 94 N HN 0.880 nan 8.380 nan 0.000 0.476 95 T N 3.300 117.832 114.554 -0.037 0.000 2.900 95 T HA 0.622 4.972 4.350 0.001 0.000 0.303 95 T C -1.259 173.405 174.700 -0.061 0.000 1.142 95 T CA -0.728 61.341 62.100 -0.052 0.000 1.007 95 T CB 0.538 69.379 68.868 -0.045 0.000 1.156 95 T HN 0.400 nan 8.240 nan 0.000 0.490 96 I N 3.465 123.981 120.570 -0.090 0.000 2.656 96 I HA 0.639 4.810 4.170 0.001 0.000 0.292 96 I C -1.263 174.788 176.117 -0.109 0.000 1.144 96 I CA -0.950 60.297 61.300 -0.088 0.000 1.038 96 I CB 2.063 39.977 38.000 -0.144 0.000 1.244 96 I HN 0.451 nan 8.210 nan 0.000 0.420 97 V N 7.888 127.783 119.914 -0.033 0.000 2.364 97 V HA 0.368 4.488 4.120 0.001 0.000 0.272 97 V C -0.148 175.935 176.094 -0.018 0.000 1.036 97 V CA -0.336 61.937 62.300 -0.046 0.000 0.880 97 V CB 1.082 32.900 31.823 -0.008 0.000 0.991 97 V HN 0.443 nan 8.190 nan 0.000 0.460 98 L N 4.525 125.690 121.223 -0.096 0.000 2.298 98 L HA 0.541 4.882 4.340 0.001 0.000 0.284 98 L C 0.198 177.140 176.870 0.118 0.000 1.013 98 L CA 0.034 54.875 54.840 0.002 0.000 0.824 98 L CB 1.838 43.854 42.059 -0.072 0.000 1.221 98 L HN 0.638 nan 8.230 nan 0.000 0.418 99 S N 1.524 117.290 115.700 0.111 0.000 2.475 99 S HA 0.578 5.049 4.470 0.001 0.000 0.298 99 S C 0.935 175.594 174.600 0.097 0.000 1.119 99 S CA -0.092 58.167 58.200 0.097 0.000 1.085 99 S CB 1.842 65.072 63.200 0.051 0.000 1.028 99 S HN 0.689 nan 8.310 nan 0.000 0.489 100 A N 4.242 127.111 122.820 0.082 0.000 2.066 100 A HA 0.204 4.525 4.320 0.001 0.000 0.218 100 A C 0.929 178.536 177.584 0.037 0.000 1.157 100 A CA 0.733 52.803 52.037 0.054 0.000 0.670 100 A CB -0.715 18.302 19.000 0.029 0.000 0.804 100 A HN 0.936 nan 8.150 nan 0.000 0.453 101 I N -3.254 117.330 120.570 0.024 0.000 2.404 101 I HA 0.452 4.622 4.170 0.001 0.000 0.293 101 I C -0.237 175.882 176.117 0.004 0.000 0.992 101 I CA -0.903 60.399 61.300 0.003 0.000 1.149 101 I CB 1.452 39.439 38.000 -0.021 0.000 1.315 101 I HN -0.128 nan 8.210 nan 0.000 0.446 102 K N 5.380 125.781 120.400 0.000 0.000 2.416 102 K HA 0.237 4.558 4.320 0.001 0.000 0.283 102 K C -1.053 175.537 176.600 -0.017 0.000 1.037 102 K CA -0.038 56.248 56.287 -0.002 0.000 0.995 102 K CB 0.627 33.126 32.500 -0.001 0.000 0.938 102 K HN 0.861 nan 8.250 nan 0.000 0.475 103 C N 6.021 125.307 119.300 -0.023 0.000 3.238 103 C HA 0.146 4.607 4.460 0.001 0.000 0.308 103 C C 0.590 175.548 174.990 -0.053 0.000 0.971 103 C CA -0.832 58.165 59.018 -0.036 0.000 1.207 103 C CB -0.603 27.116 27.740 -0.034 0.000 1.696 103 C HN 0.950 nan 8.230 nan 0.000 0.609 104 D N 1.045 121.411 120.400 -0.056 0.000 2.182 104 D HA -0.115 4.526 4.640 0.001 0.000 0.201 104 D C 1.812 178.051 176.300 -0.103 0.000 0.986 104 D CA 1.227 55.176 54.000 -0.084 0.000 0.847 104 D CB 0.300 41.064 40.800 -0.060 0.000 0.942 104 D HN 0.653 nan 8.370 nan 0.000 0.467 105 K N -0.010 120.346 120.400 -0.073 0.000 2.439 105 K HA 0.022 4.343 4.320 0.001 0.000 0.197 105 K C 1.858 178.414 176.600 -0.073 0.000 1.041 105 K CA 0.334 56.581 56.287 -0.067 0.000 0.970 105 K CB 0.447 32.919 32.500 -0.047 0.000 0.773 105 K HN 0.260 nan 8.250 nan 0.000 0.479 106 L N -0.616 120.559 121.223 -0.079 0.000 2.663 106 L HA 0.099 4.440 4.340 0.001 0.000 0.218 106 L C 0.499 177.317 176.870 -0.087 0.000 1.043 106 L CA -0.137 54.662 54.840 -0.069 0.000 0.876 106 L CB 0.746 42.776 42.059 -0.047 0.000 1.263 106 L HN -0.181 nan 8.230 nan 0.000 0.486 107 V N -4.089 115.761 119.914 -0.106 0.000 3.114 107 V HA 0.498 4.618 4.120 0.001 0.000 0.308 107 V C -1.022 174.980 176.094 -0.152 0.000 1.168 107 V CA -1.005 61.239 62.300 -0.093 0.000 1.015 107 V CB 1.651 33.460 31.823 -0.024 0.000 1.050 107 V HN 0.050 nan 8.190 nan 0.000 0.433 108 H N 0.470 119.530 119.070 -0.017 0.000 2.547 108 H HA 0.557 5.114 4.556 0.001 0.000 0.362 108 H C -0.060 175.270 175.328 0.003 0.000 1.181 108 H CA 0.292 56.334 56.048 -0.010 0.000 1.376 108 H CB 1.189 30.939 29.762 -0.019 0.000 1.488 108 H HN 0.920 nan 8.280 nan 0.000 0.583 109 E N 1.151 121.440 120.200 0.148 0.000 2.283 109 E HA 0.189 4.540 4.350 0.001 0.000 0.278 109 E C -0.524 176.143 176.600 0.111 0.000 1.027 109 E CA -0.837 55.623 56.400 0.099 0.000 0.843 109 E CB 0.661 30.403 29.700 0.070 0.000 1.062 109 E HN 0.664 nan 8.360 nan 0.000 0.401 110 S N 3.169 118.944 115.700 0.124 0.000 2.549 110 S HA 0.431 4.902 4.470 0.001 0.000 0.279 110 S C -0.261 174.400 174.600 0.103 0.000 1.321 110 S CA -0.140 58.155 58.200 0.158 0.000 1.054 110 S CB 0.905 64.254 63.200 0.249 0.000 0.899 110 S HN 0.581 nan 8.310 nan 0.000 0.497 111 S N 1.324 117.081 115.700 0.095 0.000 2.611 111 S HA 0.715 5.186 4.470 0.001 0.000 0.268 111 S C 0.720 175.352 174.600 0.054 0.000 1.156 111 S CA -0.545 57.690 58.200 0.058 0.000 0.817 111 S CB 0.640 63.868 63.200 0.046 0.000 1.122 111 S HN 1.372 nan 8.310 nan 0.000 0.466 112 A N 1.736 124.576 122.820 0.032 0.000 1.892 112 A HA -0.130 4.191 4.320 0.001 0.000 0.218 112 A C 1.904 179.506 177.584 0.030 0.000 1.188 112 A CA 2.172 54.225 52.037 0.027 0.000 0.631 112 A CB -1.422 17.586 19.000 0.014 0.000 0.822 112 A HN 0.789 nan 8.150 nan 0.000 0.447 113 N N 0.558 119.273 118.700 0.025 0.000 2.084 113 N HA -0.129 4.612 4.740 0.001 0.000 0.190 113 N C 1.397 176.917 175.510 0.017 0.000 1.030 113 N CA 1.567 54.628 53.050 0.019 0.000 0.849 113 N CB -0.597 37.900 38.487 0.015 0.000 1.012 113 N HN 0.493 nan 8.380 nan 0.000 0.423 114 N N 0.841 119.555 118.700 0.024 0.000 2.244 114 N HA 0.014 4.754 4.740 0.001 0.000 0.183 114 N C 1.892 177.413 175.510 0.018 0.000 1.016 114 N CA 0.364 53.419 53.050 0.009 0.000 0.866 114 N CB -0.178 38.320 38.487 0.018 0.000 0.980 114 N HN 0.312 nan 8.380 nan 0.000 0.430 115 I N 1.174 121.784 120.570 0.065 0.000 2.163 115 I HA -0.236 3.935 4.170 0.001 0.000 0.240 115 I C 2.452 178.603 176.117 0.056 0.000 1.081 115 I CA 1.021 62.382 61.300 0.101 0.000 1.353 115 I CB -0.171 37.928 38.000 0.166 0.000 1.054 115 I HN 0.097 nan 8.210 nan 0.000 0.407 116 K N 1.443 121.867 120.400 0.040 0.000 2.044 116 K HA -0.297 4.024 4.320 0.001 0.000 0.210 116 K C 2.250 178.856 176.600 0.009 0.000 1.049 116 K CA 1.904 58.206 56.287 0.024 0.000 0.927 116 K CB -0.133 32.378 32.500 0.018 0.000 0.713 116 K HN 0.144 nan 8.250 nan 0.000 0.443 117 K N -0.143 120.256 120.400 -0.002 0.000 2.057 117 K HA -0.129 4.192 4.320 0.001 0.000 0.207 117 K C 1.927 178.508 176.600 -0.030 0.000 1.049 117 K CA 1.270 57.545 56.287 -0.019 0.000 0.931 117 K CB -0.140 32.341 32.500 -0.032 0.000 0.714 117 K HN 0.247 nan 8.250 nan 0.000 0.440 118 A N 1.004 123.803 122.820 -0.035 0.000 1.968 118 A HA -0.055 4.266 4.320 0.001 0.000 0.217 118 A C 2.014 179.583 177.584 -0.025 0.000 1.169 118 A CA 0.983 52.989 52.037 -0.050 0.000 0.638 118 A CB -0.372 18.582 19.000 -0.077 0.000 0.812 118 A HN 0.309 nan 8.150 nan 0.000 0.446 119 I N -0.315 120.255 120.570 0.000 0.000 2.202 119 I HA -0.252 3.918 4.170 0.001 0.000 0.242 119 I C 2.462 178.581 176.117 0.004 0.000 1.091 119 I CA 1.525 62.833 61.300 0.013 0.000 1.368 119 I CB -0.396 37.622 38.000 0.031 0.000 1.058 119 I HN 0.418 nan 8.210 nan 0.000 0.410 120 E N 0.893 121.093 120.200 -0.001 0.000 2.085 120 E HA -0.245 4.106 4.350 0.001 0.000 0.194 120 E C 1.958 178.553 176.600 -0.009 0.000 0.994 120 E CA 1.149 57.547 56.400 -0.004 0.000 0.801 120 E CB -0.083 29.614 29.700 -0.005 0.000 0.743 120 E HN 0.424 nan 8.360 nan 0.000 0.453 121 K N 0.507 120.898 120.400 -0.016 0.000 2.504 121 K HA -0.079 4.241 4.320 0.001 0.000 0.195 121 K C 0.130 176.720 176.600 -0.017 0.000 1.036 121 K CA 0.326 56.601 56.287 -0.020 0.000 0.984 121 K CB 0.121 32.601 32.500 -0.032 0.000 0.788 121 K HN 0.030 nan 8.250 nan 0.000 0.488 122 E N 1.376 121.569 120.200 -0.011 0.000 2.389 122 E HA -0.222 4.128 4.350 0.001 0.000 0.243 122 E C -1.039 175.555 176.600 -0.011 0.000 1.154 122 E CA 0.366 56.763 56.400 -0.005 0.000 0.723 122 E CB -1.019 28.680 29.700 -0.002 0.000 1.261 122 E HN 0.307 nan 8.360 nan 0.000 0.390 123 Q N -0.550 119.235 119.800 -0.026 0.000 2.306 123 Q HA 0.376 4.717 4.340 0.001 0.000 0.241 123 Q C -0.207 175.768 176.000 -0.042 0.000 0.948 123 Q CA -0.431 55.348 55.803 -0.040 0.000 0.886 123 Q CB 1.437 30.135 28.738 -0.066 0.000 1.227 123 Q HN 0.081 nan 8.270 nan 0.000 0.457 124 V N 3.447 123.335 119.914 -0.043 0.000 2.479 124 V HA 0.046 4.167 4.120 0.001 0.000 0.281 124 V C 0.086 176.113 176.094 -0.112 0.000 1.031 124 V CA 0.426 62.697 62.300 -0.049 0.000 1.038 124 V CB 0.258 32.063 31.823 -0.030 0.000 0.981 124 V HN 0.714 nan 8.190 nan 0.000 0.478 125 M N 6.639 126.142 119.600 -0.161 0.000 2.080 125 M HA 0.479 4.959 4.480 0.001 0.000 0.350 125 M C -0.563 175.490 176.300 -0.412 0.000 1.173 125 M CA 0.028 55.101 55.300 -0.379 0.000 1.052 125 M CB 0.957 33.230 32.600 -0.545 0.000 1.577 125 M HN 0.441 nan 8.290 nan 0.000 0.455 126 I N 4.167 124.515 120.570 -0.369 0.000 2.306 126 I HA 0.295 4.466 4.170 0.001 0.000 0.288 126 I C -0.833 175.133 176.117 -0.251 0.000 1.036 126 I CA -0.293 60.879 61.300 -0.213 0.000 1.221 126 I CB 0.282 38.223 38.000 -0.098 0.000 1.385 126 I HN 0.533 nan 8.210 nan 0.000 0.472 127 F N 5.683 125.642 119.950 0.015 0.000 2.410 127 F HA 0.512 5.040 4.527 0.001 0.000 0.348 127 F C 0.295 176.103 175.800 0.012 0.000 1.106 127 F CA -0.442 57.565 58.000 0.012 0.000 1.163 127 F CB 1.424 40.428 39.000 0.007 0.000 1.129 127 F HN 0.110 nan 8.300 nan 0.000 0.516 128 V N 2.308 122.350 119.914 0.213 0.000 3.049 128 V HA 0.664 4.784 4.120 0.001 0.000 0.309 128 V C -0.066 176.082 176.094 0.090 0.000 1.148 128 V CA -0.528 61.839 62.300 0.112 0.000 0.990 128 V CB 1.904 33.766 31.823 0.065 0.000 1.039 128 V HN 0.914 nan 8.190 nan 0.000 0.430 129 A N 3.121 125.976 122.820 0.058 0.000 2.887 129 A HA 0.018 4.339 4.320 0.001 0.000 0.257 129 A C 1.804 179.406 177.584 0.030 0.000 1.372 129 A CA 1.772 53.830 52.037 0.035 0.000 0.879 129 A CB -1.796 17.217 19.000 0.022 0.000 1.082 129 A HN 2.944 nan 8.150 nan 0.000 0.703 130 G N -1.444 107.377 108.800 0.035 0.000 2.629 130 G HA2 -0.225 3.736 3.960 0.001 0.000 0.313 130 G HA3 -0.225 3.736 3.960 0.001 0.000 0.313 130 G C 1.444 176.301 174.900 -0.072 0.000 1.217 130 G CA 2.288 47.387 45.100 -0.002 0.000 0.994 130 G HN 2.304 nan 8.290 nan 0.000 0.549 131 T N -1.844 112.623 114.554 -0.146 0.000 3.054 131 T HA 0.490 4.841 4.350 0.001 0.000 0.255 131 T C 2.322 177.039 174.700 0.028 0.000 1.035 131 T CA 1.456 63.428 62.100 -0.214 0.000 0.941 131 T CB 0.554 69.006 68.868 -0.692 0.000 1.026 131 T HN 2.741 nan 8.240 nan 0.000 0.533 132 G N 0.854 109.682 108.800 0.047 0.000 2.162 132 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 132 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 132 G C -0.196 174.707 174.900 0.005 0.000 0.976 132 G CA -0.011 45.115 45.100 0.044 0.000 0.655 132 G HN 0.546 nan 8.290 nan 0.000 0.533 133 F N 1.550 121.489 119.950 -0.018 0.000 2.546 133 F HA 0.622 5.150 4.527 0.001 0.000 0.320 133 F C -1.670 174.264 175.800 0.224 0.000 1.076 133 F CA -2.169 55.897 58.000 0.109 0.000 0.928 133 F CB 2.365 41.461 39.000 0.160 0.000 1.189 133 F HN -0.127 nan 8.300 nan 0.000 0.465 134 P HA 0.123 nan 4.420 nan 0.000 0.274 134 P C -0.953 176.622 177.300 0.459 0.000 1.256 134 P CA 0.073 63.331 63.100 0.263 0.000 0.795 134 P CB 0.644 32.422 31.700 0.131 0.000 1.038 135 Y N -4.263 116.145 120.300 0.181 0.000 4.569 135 Y HA -0.204 4.347 4.550 0.001 0.000 0.237 135 Y C -0.104 175.718 175.900 -0.131 0.000 1.090 135 Y CA 0.392 58.507 58.100 0.026 0.000 2.052 135 Y CB -2.787 35.652 38.460 -0.036 0.000 1.621 135 Y HN 0.145 nan 8.280 nan 0.000 0.682 136 F N -0.023 120.009 119.950 0.137 0.000 2.508 136 F HA 0.595 5.123 4.527 0.001 0.000 0.325 136 F C 0.721 176.558 175.800 0.062 0.000 1.090 136 F CA -0.517 57.540 58.000 0.094 0.000 0.945 136 F CB 1.637 40.691 39.000 0.090 0.000 1.156 136 F HN -0.055 nan 8.300 nan 0.000 0.463 137 T N -2.281 112.406 114.554 0.222 0.000 2.912 137 T HA 0.244 4.595 4.350 0.001 0.000 0.280 137 T C 0.985 175.776 174.700 0.151 0.000 0.989 137 T CA -0.511 61.675 62.100 0.144 0.000 0.995 137 T CB 1.359 70.278 68.868 0.085 0.000 1.077 137 T HN 0.574 nan 8.240 nan 0.000 0.531 138 T N 1.009 115.627 114.554 0.106 0.000 2.759 138 T HA -0.130 4.221 4.350 0.001 0.000 0.269 138 T C 1.378 176.124 174.700 0.078 0.000 1.042 138 T CA 1.654 63.806 62.100 0.086 0.000 1.140 138 T CB -0.536 68.373 68.868 0.068 0.000 0.864 138 T HN 0.660 nan 8.240 nan 0.000 0.455 139 D N 1.056 121.500 120.400 0.073 0.000 2.097 139 D HA -0.038 4.603 4.640 0.001 0.000 0.195 139 D C 2.482 178.827 176.300 0.075 0.000 0.989 139 D CA 1.020 55.059 54.000 0.064 0.000 0.827 139 D CB -0.450 40.382 40.800 0.053 0.000 0.966 139 D HN 0.278 nan 8.370 nan 0.000 0.456 140 S N -0.051 115.717 115.700 0.114 0.000 2.368 140 S HA -0.143 4.327 4.470 0.001 0.000 0.225 140 S C 2.318 177.004 174.600 0.143 0.000 1.030 140 S CA 0.805 59.105 58.200 0.166 0.000 0.999 140 S CB -0.354 63.029 63.200 0.305 0.000 0.844 140 S HN 0.377 nan 8.310 nan 0.000 0.459 141 C N 1.819 121.185 119.300 0.110 0.000 2.429 141 C HA 0.045 4.506 4.460 0.001 0.000 0.277 141 C C 3.060 178.030 174.990 -0.033 0.000 1.262 141 C CA 0.307 59.323 59.018 -0.003 0.000 1.733 141 C CB -1.611 26.129 27.740 0.001 0.000 2.010 141 C HN 0.671 nan 8.230 nan 0.000 0.483 142 A N 0.848 123.674 122.820 0.010 0.000 1.908 142 A HA 0.025 4.345 4.320 0.001 0.000 0.218 142 A C 2.382 179.960 177.584 -0.011 0.000 1.181 142 A CA 2.193 54.234 52.037 0.006 0.000 0.627 142 A CB -0.918 18.104 19.000 0.037 0.000 0.818 142 A HN 0.581 nan 8.150 nan 0.000 0.445 143 A N -0.108 122.715 122.820 0.004 0.000 1.877 143 A HA -0.090 4.230 4.320 0.001 0.000 0.216 143 A C 2.120 179.681 177.584 -0.039 0.000 1.186 143 A CA 1.602 53.635 52.037 -0.007 0.000 0.620 143 A CB -0.622 18.381 19.000 0.004 0.000 0.822 143 A HN 0.492 nan 8.150 nan 0.000 0.443 144 I N -0.871 119.666 120.570 -0.054 0.000 2.226 144 I HA -0.231 3.940 4.170 0.001 0.000 0.245 144 I C 2.629 178.647 176.117 -0.165 0.000 1.100 144 I CA 1.017 62.257 61.300 -0.100 0.000 1.374 144 I CB -0.251 37.672 38.000 -0.127 0.000 1.057 144 I HN 0.160 nan 8.210 nan 0.000 0.413 145 R N 0.876 121.240 120.500 -0.226 0.000 2.092 145 R HA -0.033 4.308 4.340 0.001 0.000 0.231 145 R C 2.308 178.491 176.300 -0.195 0.000 1.119 145 R CA 1.425 57.304 56.100 -0.368 0.000 0.970 145 R CB -1.048 28.927 30.300 -0.542 0.000 0.864 145 R HN 0.389 nan 8.270 nan 0.000 0.440 146 A N 1.232 123.995 122.820 -0.094 0.000 1.877 146 A HA -0.058 4.263 4.320 0.001 0.000 0.216 146 A C 2.397 179.963 177.584 -0.031 0.000 1.186 146 A CA 1.861 53.879 52.037 -0.032 0.000 0.620 146 A CB -0.634 18.364 19.000 -0.004 0.000 0.822 146 A HN 0.323 nan 8.150 nan 0.000 0.443 147 A N -0.567 122.225 122.820 -0.046 0.000 1.902 147 A HA -0.179 4.142 4.320 0.001 0.000 0.217 147 A C 2.023 179.581 177.584 -0.044 0.000 1.181 147 A CA 1.811 53.825 52.037 -0.038 0.000 0.623 147 A CB -0.560 18.414 19.000 -0.043 0.000 0.818 147 A HN 0.652 nan 8.150 nan 0.000 0.443 148 E N -0.483 119.671 120.200 -0.077 0.000 2.077 148 E HA -0.166 4.185 4.350 0.001 0.000 0.193 148 E C 1.837 178.416 176.600 -0.034 0.000 0.989 148 E CA 1.708 58.062 56.400 -0.076 0.000 0.800 148 E CB -0.078 29.534 29.700 -0.146 0.000 0.746 148 E HN 0.749 nan 8.360 nan 0.000 0.452 149 T N -2.268 112.272 114.554 -0.024 0.000 3.129 149 T HA 0.090 4.441 4.350 0.001 0.000 0.251 149 T C 0.136 174.857 174.700 0.036 0.000 1.117 149 T CA 0.428 62.551 62.100 0.038 0.000 1.034 149 T CB -0.098 68.826 68.868 0.094 0.000 0.968 149 T HN 0.238 nan 8.240 nan 0.000 0.526 150 E N 0.787 120.997 120.200 0.016 0.000 2.389 150 E HA -0.138 4.213 4.350 0.001 0.000 0.243 150 E C -0.816 175.805 176.600 0.034 0.000 1.154 150 E CA 0.171 56.583 56.400 0.021 0.000 0.723 150 E CB -2.002 27.711 29.700 0.022 0.000 1.261 150 E HN 0.533 nan 8.360 nan 0.000 0.390 151 S N 0.272 115.993 115.700 0.035 0.000 2.489 151 S HA 0.218 4.689 4.470 0.001 0.000 0.277 151 S C 1.236 175.860 174.600 0.041 0.000 1.230 151 S CA -0.049 58.179 58.200 0.047 0.000 1.053 151 S CB 1.461 64.690 63.200 0.049 0.000 0.955 151 S HN 0.390 nan 8.310 nan 0.000 0.488 152 S N 2.370 118.099 115.700 0.049 0.000 2.528 152 S HA 0.249 4.719 4.470 0.001 0.000 0.219 152 S C 0.350 174.981 174.600 0.052 0.000 0.985 152 S CA -0.143 58.087 58.200 0.050 0.000 0.914 152 S CB -0.255 62.977 63.200 0.053 0.000 0.776 152 S HN 0.720 nan 8.310 nan 0.000 0.526 153 I N 0.314 120.909 120.570 0.042 0.000 2.656 153 I HA 0.530 4.701 4.170 0.001 0.000 0.292 153 I C -1.969 174.164 176.117 0.026 0.000 1.144 153 I CA -1.407 59.912 61.300 0.032 0.000 1.038 153 I CB 2.053 40.058 38.000 0.007 0.000 1.244 153 I HN 0.037 nan 8.210 nan 0.000 0.420 154 I N 7.668 128.264 120.570 0.043 0.000 2.362 154 I HA 0.320 4.490 4.170 0.001 0.000 0.289 154 I C -0.559 175.600 176.117 0.070 0.000 0.994 154 I CA -0.657 60.674 61.300 0.052 0.000 1.158 154 I CB 1.575 39.612 38.000 0.063 0.000 1.315 154 I HN 0.365 nan 8.210 nan 0.000 0.451 155 L N 6.906 128.180 121.223 0.085 0.000 2.385 155 L HA 0.266 4.607 4.340 0.001 0.000 0.281 155 L C 0.086 177.100 176.870 0.240 0.000 1.106 155 L CA 0.055 55.024 54.840 0.213 0.000 0.856 155 L CB 0.179 42.363 42.059 0.209 0.000 1.186 155 L HN 0.530 nan 8.230 nan 0.000 0.453 156 M N 3.736 123.458 119.600 0.203 0.000 2.852 156 M HA 0.206 4.687 4.480 0.001 0.000 0.321 156 M C 0.544 176.696 176.300 -0.248 0.000 1.337 156 M CA -0.240 55.071 55.300 0.019 0.000 1.406 156 M CB 0.745 33.364 32.600 0.031 0.000 1.152 156 M HN 0.557 nan 8.290 nan 0.000 0.508 157 G N 3.705 112.254 108.800 -0.418 0.000 2.334 157 G HA2 0.193 4.154 3.960 0.001 0.000 0.261 157 G HA3 0.193 4.154 3.960 0.001 0.000 0.261 157 G C 0.133 174.787 174.900 -0.409 0.000 1.257 157 G CA -0.334 44.279 45.100 -0.813 0.000 0.935 157 G HN 0.449 nan 8.290 nan 0.000 0.480 158 K N 2.354 122.519 120.400 -0.391 0.000 2.156 158 K HA 0.216 4.537 4.320 0.001 0.000 0.254 158 K C -0.330 176.195 176.600 -0.125 0.000 0.950 158 K CA -0.816 55.368 56.287 -0.171 0.000 0.849 158 K CB 1.775 34.224 32.500 -0.086 0.000 1.100 158 K HN 0.453 nan 8.250 nan 0.000 0.434 159 N N 1.548 120.208 118.700 -0.066 0.000 2.719 159 N HA 0.137 4.878 4.740 0.001 0.000 0.243 159 N C 0.789 176.290 175.510 -0.014 0.000 1.104 159 N CA 0.232 53.258 53.050 -0.039 0.000 0.981 159 N CB 0.971 39.440 38.487 -0.029 0.000 1.290 159 N HN 0.962 nan 8.380 nan 0.000 0.513 160 G N 0.182 108.980 108.800 -0.003 0.000 2.376 160 G HA2 -0.278 3.683 3.960 0.001 0.000 0.208 160 G HA3 -0.278 3.683 3.960 0.001 0.000 0.208 160 G C 0.032 174.958 174.900 0.043 0.000 1.032 160 G CA 0.053 45.161 45.100 0.015 0.000 0.641 160 G HN 0.462 nan 8.290 nan 0.000 0.503 161 V N -0.462 119.491 119.914 0.065 0.000 2.509 161 V HA 0.723 4.844 4.120 0.001 0.000 0.284 161 V C 1.023 177.243 176.094 0.210 0.000 1.047 161 V CA 0.106 62.497 62.300 0.153 0.000 0.952 161 V CB 1.661 33.598 31.823 0.189 0.000 0.988 161 V HN 0.015 nan 8.190 nan 0.000 0.469 162 D N 2.989 123.589 120.400 0.334 0.000 2.218 162 D HA 0.204 4.845 4.640 0.001 0.000 0.204 162 D C 1.056 177.581 176.300 0.375 0.000 0.976 162 D CA 2.081 56.283 54.000 0.335 0.000 0.853 162 D CB 0.360 41.352 40.800 0.321 0.000 0.939 162 D HN 0.990 nan 8.370 nan 0.000 0.481 163 G N -1.641 107.371 108.800 0.353 0.000 2.637 163 G HA2 0.265 4.226 3.960 0.001 0.000 0.112 163 G HA3 0.265 4.226 3.960 0.001 0.000 0.112 163 G C -1.549 173.352 174.900 0.003 0.000 1.181 163 G CA -0.286 44.904 45.100 0.151 0.000 1.150 163 G HN -0.082 nan 8.290 nan 0.000 0.561 164 V N 2.165 121.930 119.914 -0.248 0.000 2.284 164 V HA 0.567 4.688 4.120 0.001 0.000 0.274 164 V C -0.623 175.391 176.094 -0.134 0.000 1.023 164 V CA -0.444 61.777 62.300 -0.131 0.000 0.808 164 V CB -0.149 31.590 31.823 -0.141 0.000 1.035 164 V HN 0.530 nan 8.190 nan 0.000 0.445 165 Y N 1.847 122.221 120.300 0.124 0.000 3.045 165 Y HA 0.442 4.992 4.550 0.001 0.000 0.391 165 Y C 0.702 176.689 175.900 0.145 0.000 1.234 165 Y CA -0.721 57.463 58.100 0.140 0.000 1.281 165 Y CB 0.616 39.154 38.460 0.129 0.000 1.401 165 Y HN 0.449 nan 8.280 nan 0.000 0.837 166 D N -0.389 120.205 120.400 0.324 0.000 2.819 166 D HA 0.342 4.983 4.640 0.001 0.000 0.326 166 D C -0.989 175.389 176.300 0.130 0.000 1.408 166 D CA 0.085 54.198 54.000 0.189 0.000 0.811 166 D CB 0.771 41.661 40.800 0.149 0.000 1.148 166 D HN 0.447 nan 8.370 nan 0.000 0.457 167 S N 0.823 116.607 115.700 0.140 0.000 3.883 167 S HA -0.127 4.344 4.470 0.001 0.000 0.706 167 S C -0.578 173.990 174.600 -0.053 0.000 1.196 167 S CA -0.043 58.182 58.200 0.042 0.000 1.261 167 S CB -0.242 62.977 63.200 0.031 0.000 0.459 167 S HN 0.469 nan 8.310 nan 0.000 0.760 178 Y N 5.253 125.016 120.300 -0.894 0.000 2.313 178 Y HA 0.335 4.886 4.550 0.001 0.000 0.332 178 Y C 1.186 176.489 175.900 -0.995 0.000 1.071 178 Y CA -0.017 57.679 58.100 -0.674 0.000 1.169 178 Y CB 1.717 39.916 38.460 -0.434 0.000 1.192 178 Y HN 0.755 nan 8.280 nan 0.000 0.487 179 E N 1.148 121.142 120.200 -0.344 0.000 2.251 179 E HA -0.027 4.324 4.350 0.001 0.000 0.194 179 E C -0.559 175.985 176.600 -0.093 0.000 0.964 179 E CA 0.278 56.543 56.400 -0.226 0.000 0.868 179 E CB 0.442 30.128 29.700 -0.023 0.000 0.828 179 E HN 0.703 nan 8.360 nan 0.000 0.481 180 H N -0.245 118.754 119.070 -0.118 0.000 3.096 180 H HA 0.334 4.891 4.556 0.001 0.000 0.335 180 H C -1.231 174.032 175.328 -0.108 0.000 0.990 180 H CA -0.763 55.228 56.048 -0.095 0.000 1.393 180 H CB 0.621 30.350 29.762 -0.054 0.000 1.742 180 H HN 0.005 nan 8.280 nan 0.000 0.501 181 I N 1.608 122.028 120.570 -0.250 0.000 2.693 181 I HA 0.541 4.712 4.170 0.001 0.000 0.303 181 I C -0.149 175.784 176.117 -0.307 0.000 1.025 181 I CA -0.983 60.157 61.300 -0.267 0.000 1.086 181 I CB 2.223 39.944 38.000 -0.465 0.000 1.268 181 I HN 0.369 nan 8.210 nan 0.000 0.440 182 T N 2.730 117.171 114.554 -0.189 0.000 2.913 182 T HA 0.353 4.704 4.350 0.001 0.000 0.287 182 T C 0.812 175.383 174.700 -0.216 0.000 1.008 182 T CA -0.020 61.981 62.100 -0.164 0.000 1.067 182 T CB 0.740 69.593 68.868 -0.026 0.000 0.996 182 T HN 0.461 nan 8.240 nan 0.000 0.513 183 F N 1.477 121.387 119.950 -0.066 0.000 2.051 183 F HA -0.157 4.371 4.527 0.001 0.000 0.296 183 F C 2.558 178.321 175.800 -0.062 0.000 1.122 183 F CA 1.014 58.974 58.000 -0.066 0.000 1.201 183 F CB -0.196 38.777 39.000 -0.045 0.000 0.978 183 F HN 0.502 nan 8.300 nan 0.000 0.472 184 N N 0.123 118.914 118.700 0.152 0.000 2.137 184 N HA -0.240 4.500 4.740 0.001 0.000 0.190 184 N C 1.721 177.240 175.510 0.015 0.000 1.017 184 N CA 1.538 54.628 53.050 0.066 0.000 0.859 184 N CB -0.521 37.997 38.487 0.051 0.000 1.002 184 N HN 0.280 nan 8.380 nan 0.000 0.428 185 M N 1.024 120.612 119.600 -0.021 0.000 2.132 185 M HA 0.019 4.499 4.480 0.001 0.000 0.263 185 M C 1.909 178.142 176.300 -0.111 0.000 1.065 185 M CA 1.147 56.404 55.300 -0.073 0.000 1.122 185 M CB -0.323 32.207 32.600 -0.116 0.000 1.365 185 M HN 0.154 nan 8.290 nan 0.000 0.411 186 A N -0.278 122.468 122.820 -0.123 0.000 1.933 186 A HA -0.131 4.189 4.320 0.001 0.000 0.218 186 A C 2.083 179.637 177.584 -0.049 0.000 1.175 186 A CA 1.732 53.696 52.037 -0.122 0.000 0.628 186 A CB -1.044 17.900 19.000 -0.093 0.000 0.814 186 A HN 0.559 nan 8.150 nan 0.000 0.444 187 L N -0.375 120.841 121.223 -0.011 0.000 2.023 187 L HA -0.068 4.272 4.340 0.001 0.000 0.205 187 L C 2.508 179.374 176.870 -0.006 0.000 1.073 187 L CA 2.790 57.630 54.840 0.001 0.000 0.745 187 L CB -1.118 40.949 42.059 0.014 0.000 0.900 187 L HN 0.364 nan 8.230 nan 0.000 0.435 188 T N -1.032 113.517 114.554 -0.009 0.000 2.720 188 T HA -0.262 4.089 4.350 0.001 0.000 0.268 188 T C 1.829 176.527 174.700 -0.004 0.000 1.037 188 T CA 1.793 63.890 62.100 -0.004 0.000 1.144 188 T CB -0.243 68.623 68.868 -0.003 0.000 0.864 188 T HN 0.292 nan 8.240 nan 0.000 0.444 189 Q N 0.771 120.559 119.800 -0.019 0.000 2.369 189 Q HA 0.100 4.441 4.340 0.001 0.000 0.206 189 Q C 0.851 176.852 176.000 0.002 0.000 0.963 189 Q CA 0.177 55.975 55.803 -0.008 0.000 0.894 189 Q CB -0.117 28.593 28.738 -0.046 0.000 0.965 189 Q HN 0.479 nan 8.270 nan 0.000 0.475 190 N N -0.365 118.332 118.700 -0.006 0.000 2.815 190 N HA -0.176 4.565 4.740 0.001 0.000 0.248 190 N C -1.331 174.182 175.510 0.005 0.000 1.110 190 N CA 0.022 53.074 53.050 0.003 0.000 0.699 190 N CB -1.099 37.395 38.487 0.011 0.000 1.040 190 N HN 0.189 nan 8.380 nan 0.000 0.555 191 L N 0.908 122.125 121.223 -0.010 0.000 2.375 191 L HA 0.295 4.636 4.340 0.001 0.000 0.271 191 L C 1.110 177.981 176.870 0.002 0.000 1.107 191 L CA -0.178 54.658 54.840 -0.006 0.000 0.806 191 L CB 0.858 42.891 42.059 -0.043 0.000 1.146 191 L HN -0.070 nan 8.230 nan 0.000 0.447 192 K N 2.136 122.544 120.400 0.013 0.000 2.559 192 K HA 0.190 4.511 4.320 0.001 0.000 0.236 192 K C 0.706 177.316 176.600 0.018 0.000 1.185 192 K CA -0.230 56.067 56.287 0.016 0.000 1.157 192 K CB 0.809 33.320 32.500 0.019 0.000 1.782 192 K HN 0.482 nan 8.250 nan 0.000 0.419 193 V N 0.827 120.750 119.914 0.014 0.000 2.283 193 V HA -0.092 4.029 4.120 0.001 0.000 0.243 193 V C 1.169 177.281 176.094 0.030 0.000 1.039 193 V CA 1.365 63.673 62.300 0.015 0.000 1.016 193 V CB -0.214 31.612 31.823 0.006 0.000 0.650 193 V HN 0.555 nan 8.190 nan 0.000 0.449 194 M N -0.340 119.285 119.600 0.041 0.000 2.704 194 M HA 0.367 4.847 4.480 0.001 0.000 0.284 194 M C -1.158 175.159 176.300 0.029 0.000 1.275 194 M CA -0.848 54.475 55.300 0.039 0.000 0.811 194 M CB 2.067 34.699 32.600 0.054 0.000 1.741 194 M HN 0.297 nan 8.290 nan 0.000 0.458 195 D N 0.931 121.344 120.400 0.022 0.000 2.378 195 D HA 0.103 4.743 4.640 0.001 0.000 0.238 195 D C 0.726 177.026 176.300 0.000 0.000 1.180 195 D CA 0.015 54.021 54.000 0.010 0.000 0.895 195 D CB 0.949 41.754 40.800 0.008 0.000 1.192 195 D HN 0.698 nan 8.370 nan 0.000 0.438 196 A N 2.188 125.001 122.820 -0.011 0.000 1.948 196 A HA -0.197 4.123 4.320 0.001 0.000 0.220 196 A C 2.220 179.779 177.584 -0.041 0.000 1.177 196 A CA 2.195 54.218 52.037 -0.023 0.000 0.636 196 A CB -0.972 18.012 19.000 -0.026 0.000 0.815 196 A HN 0.738 nan 8.150 nan 0.000 0.449 197 T N 0.176 114.701 114.554 -0.048 0.000 2.737 197 T HA 0.017 4.368 4.350 0.001 0.000 0.265 197 T C 2.253 176.927 174.700 -0.043 0.000 1.038 197 T CA 1.547 63.608 62.100 -0.063 0.000 1.144 197 T CB -0.477 68.328 68.868 -0.106 0.000 0.866 197 T HN 0.616 nan 8.240 nan 0.000 0.434 198 A N 1.274 124.084 122.820 -0.016 0.000 1.902 198 A HA 0.003 4.323 4.320 0.001 0.000 0.217 198 A C 2.317 179.874 177.584 -0.044 0.000 1.181 198 A CA 1.202 53.238 52.037 -0.001 0.000 0.623 198 A CB -0.899 18.118 19.000 0.029 0.000 0.818 198 A HN 0.464 nan 8.150 nan 0.000 0.443 199 L N -0.799 120.394 121.223 -0.051 0.000 2.012 199 L HA -0.230 4.111 4.340 0.001 0.000 0.210 199 L C 3.141 179.860 176.870 -0.252 0.000 1.073 199 L CA 1.224 55.992 54.840 -0.120 0.000 0.748 199 L CB -0.614 41.425 42.059 -0.034 0.000 0.891 199 L HN 0.443 nan 8.230 nan 0.000 0.431 200 A N -0.265 122.459 122.820 -0.160 0.000 1.877 200 A HA -0.207 4.114 4.320 0.001 0.000 0.216 200 A C 2.172 179.657 177.584 -0.165 0.000 1.186 200 A CA 1.486 53.427 52.037 -0.160 0.000 0.620 200 A CB -0.675 18.264 19.000 -0.101 0.000 0.822 200 A HN 0.253 nan 8.150 nan 0.000 0.443 201 L N -0.236 120.914 121.223 -0.121 0.000 2.012 201 L HA -0.216 4.124 4.340 0.001 0.000 0.210 201 L C 2.750 179.541 176.870 -0.133 0.000 1.073 201 L CA 1.652 56.436 54.840 -0.093 0.000 0.748 201 L CB -1.350 40.686 42.059 -0.039 0.000 0.891 201 L HN 0.544 nan 8.230 nan 0.000 0.431 202 C N -1.248 117.937 119.300 -0.192 0.000 2.429 202 C HA -0.181 4.280 4.460 0.001 0.000 0.277 202 C C 2.759 177.531 174.990 -0.362 0.000 1.262 202 C CA 0.532 59.409 59.018 -0.235 0.000 1.733 202 C CB -0.760 26.837 27.740 -0.239 0.000 2.010 202 C HN 0.574 nan 8.230 nan 0.000 0.483 203 Q N 0.378 119.837 119.800 -0.568 0.000 2.050 203 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 203 Q C 2.115 177.993 176.000 -0.204 0.000 0.980 203 Q CA 1.537 57.057 55.803 -0.471 0.000 0.840 203 Q CB -0.246 28.212 28.738 -0.466 0.000 0.898 203 Q HN 0.677 nan 8.270 nan 0.000 0.424 204 E N 0.412 120.513 120.200 -0.165 0.000 2.118 204 E HA -0.152 4.198 4.350 0.001 0.000 0.195 204 E C 0.765 177.324 176.600 -0.068 0.000 0.992 204 E CA 0.941 57.283 56.400 -0.096 0.000 0.804 204 E CB 0.225 29.875 29.700 -0.083 0.000 0.741 204 E HN 0.283 nan 8.360 nan 0.000 0.458 205 N N 0.562 119.219 118.700 -0.072 0.000 2.234 205 N HA 0.037 4.777 4.740 0.001 0.000 0.227 205 N C -0.807 174.691 175.510 -0.020 0.000 1.151 205 N CA 0.025 53.051 53.050 -0.041 0.000 0.865 205 N CB 0.732 39.196 38.487 -0.038 0.000 1.066 205 N HN 0.076 nan 8.380 nan 0.000 0.515 206 N N 0.954 119.643 118.700 -0.019 0.000 2.714 206 N HA -0.191 4.550 4.740 0.001 0.000 0.253 206 N C -0.696 174.849 175.510 0.058 0.000 1.024 206 N CA 0.722 53.791 53.050 0.031 0.000 0.726 206 N CB -1.468 37.041 38.487 0.037 0.000 0.908 206 N HN 0.441 nan 8.380 nan 0.000 0.542 207 I N 0.621 121.225 120.570 0.056 0.000 2.336 207 I HA 0.190 4.361 4.170 0.001 0.000 0.292 207 I C 0.507 176.745 176.117 0.203 0.000 0.991 207 I CA -0.618 60.735 61.300 0.089 0.000 1.227 207 I CB 1.015 39.043 38.000 0.047 0.000 1.366 207 I HN -0.037 nan 8.210 nan 0.000 0.466 208 N N 6.426 125.221 118.700 0.158 0.000 2.495 208 N HA 0.584 5.325 4.740 0.001 0.000 0.280 208 N C -0.802 174.770 175.510 0.103 0.000 1.168 208 N CA -0.384 52.749 53.050 0.138 0.000 0.978 208 N CB 1.272 39.789 38.487 0.050 0.000 1.191 208 N HN 0.378 nan 8.380 nan 0.000 0.497 209 L N 0.878 122.126 121.223 0.041 0.000 2.334 209 L HA 0.476 4.817 4.340 0.001 0.000 0.273 209 L C -0.509 176.364 176.870 0.005 0.000 1.013 209 L CA -0.783 54.078 54.840 0.035 0.000 0.816 209 L CB 1.545 43.625 42.059 0.036 0.000 1.278 209 L HN 0.168 nan 8.230 nan 0.000 0.431 210 L N 4.079 125.338 121.223 0.060 0.000 2.417 210 L HA 0.412 4.753 4.340 0.001 0.000 0.259 210 L C -0.699 176.323 176.870 0.253 0.000 1.023 210 L CA -0.352 54.545 54.840 0.096 0.000 0.901 210 L CB 1.596 43.657 42.059 0.003 0.000 1.227 210 L HN 0.270 nan 8.230 nan 0.000 0.454 211 V N 6.030 126.073 119.914 0.215 0.000 2.461 211 V HA 0.478 4.599 4.120 0.001 0.000 0.275 211 V C 0.040 176.345 176.094 0.352 0.000 1.047 211 V CA -0.244 62.174 62.300 0.197 0.000 0.955 211 V CB 0.979 32.841 31.823 0.065 0.000 0.988 211 V HN 0.607 nan 8.190 nan 0.000 0.471 212 F N 2.079 122.086 119.950 0.096 0.000 2.745 212 F HA 0.611 5.139 4.527 0.002 0.000 0.316 212 F C -0.795 175.067 175.800 0.104 0.000 1.155 212 F CA -1.396 56.682 58.000 0.129 0.000 0.937 212 F CB 1.743 40.810 39.000 0.111 0.000 1.361 212 F HN 0.268 nan 8.300 nan 0.000 0.472 213 N N 1.819 120.619 118.700 0.167 0.000 2.406 213 N HA 0.246 4.987 4.740 0.001 0.000 0.251 213 N C 0.128 175.675 175.510 0.060 0.000 1.069 213 N CA -0.223 52.852 53.050 0.042 0.000 0.947 213 N CB 1.038 39.598 38.487 0.120 0.000 1.111 213 N HN 0.880 nan 8.380 nan 0.000 0.497 214 I N 2.261 122.738 120.570 -0.156 0.000 3.226 214 I HA -0.034 4.137 4.170 0.001 0.000 0.277 214 I C 0.540 176.684 176.117 0.045 0.000 1.243 214 I CA 0.422 61.701 61.300 -0.035 0.000 1.459 214 I CB 0.267 38.150 38.000 -0.196 0.000 1.093 214 I HN 0.442 nan 8.210 nan 0.000 0.453 215 D N 1.405 121.816 120.400 0.019 0.000 2.219 215 D HA -0.104 4.537 4.640 0.001 0.000 0.205 215 D C 0.822 177.147 176.300 0.042 0.000 0.970 215 D CA 0.804 54.817 54.000 0.023 0.000 0.851 215 D CB -0.060 40.746 40.800 0.011 0.000 0.943 215 D HN 0.288 nan 8.370 nan 0.000 0.488 216 K N 1.265 121.706 120.400 0.068 0.000 2.414 216 K HA 0.115 4.436 4.320 0.001 0.000 0.272 216 K C -2.415 174.224 176.600 0.065 0.000 0.993 216 K CA -1.318 55.010 56.287 0.069 0.000 0.964 216 K CB 0.350 32.905 32.500 0.092 0.000 0.925 216 K HN -0.082 nan 8.250 nan 0.000 0.487 217 P HA -0.077 nan 4.420 nan 0.000 0.267 217 P C -0.343 176.981 177.300 0.040 0.000 1.205 217 P CA 0.416 63.536 63.100 0.034 0.000 0.765 217 P CB 0.308 32.021 31.700 0.021 0.000 0.828 218 N N 1.154 119.876 118.700 0.037 0.000 2.714 218 N HA -0.310 4.430 4.740 0.001 0.000 0.250 218 N C 0.975 176.503 175.510 0.030 0.000 1.117 218 N CA 0.287 53.354 53.050 0.029 0.000 0.719 218 N CB -0.482 38.015 38.487 0.017 0.000 1.081 218 N HN 0.496 nan 8.380 nan 0.000 0.557 219 A N 0.287 123.152 122.820 0.076 0.000 1.908 219 A HA -0.132 4.188 4.320 0.001 0.000 0.218 219 A C 2.055 179.617 177.584 -0.037 0.000 1.181 219 A CA 1.570 53.677 52.037 0.116 0.000 0.627 219 A CB -0.303 18.876 19.000 0.298 0.000 0.818 219 A HN 0.469 nan 8.150 nan 0.000 0.445 220 I N -0.620 119.949 120.570 -0.002 0.000 2.252 220 I HA -0.170 4.001 4.170 0.001 0.000 0.245 220 I C 2.272 178.260 176.117 -0.215 0.000 1.102 220 I CA 0.932 62.130 61.300 -0.171 0.000 1.385 220 I CB -0.499 37.506 38.000 0.010 0.000 1.064 220 I HN 0.125 nan 8.210 nan 0.000 0.414 221 V N 0.999 120.852 119.914 -0.102 0.000 2.343 221 V HA -0.276 3.845 4.120 0.001 0.000 0.247 221 V C 2.108 178.143 176.094 -0.099 0.000 1.051 221 V CA 2.021 64.275 62.300 -0.077 0.000 1.036 221 V CB -0.657 31.152 31.823 -0.025 0.000 0.654 221 V HN 0.385 nan 8.190 nan 0.000 0.451 222 D N -0.365 119.976 120.400 -0.098 0.000 2.117 222 D HA -0.131 4.510 4.640 0.001 0.000 0.198 222 D C 2.095 178.308 176.300 -0.146 0.000 0.982 222 D CA 1.226 55.177 54.000 -0.081 0.000 0.828 222 D CB -0.333 40.447 40.800 -0.032 0.000 0.967 222 D HN 0.309 nan 8.370 nan 0.000 0.464 223 V N 0.534 120.272 119.914 -0.293 0.000 2.667 223 V HA -0.114 4.007 4.120 0.001 0.000 0.252 223 V C 2.139 177.966 176.094 -0.445 0.000 1.065 223 V CA 0.929 62.958 62.300 -0.452 0.000 1.083 223 V CB -0.140 31.195 31.823 -0.813 0.000 0.692 223 V HN 0.159 nan 8.190 nan 0.000 0.468 224 L N -0.609 120.417 121.223 -0.328 0.000 2.395 224 L HA 0.030 4.371 4.340 0.001 0.000 0.218 224 L C 1.996 178.811 176.870 -0.091 0.000 1.130 224 L CA 1.009 55.719 54.840 -0.217 0.000 0.826 224 L CB -0.244 41.698 42.059 -0.194 0.000 0.941 224 L HN 0.351 nan 8.230 nan 0.000 0.451 225 E N -0.068 120.080 120.200 -0.086 0.000 2.444 225 E HA 0.022 4.373 4.350 0.001 0.000 0.191 225 E C -0.036 176.550 176.600 -0.024 0.000 1.041 225 E CA -0.194 56.188 56.400 -0.030 0.000 0.883 225 E CB 0.385 30.077 29.700 -0.012 0.000 1.024 225 E HN 0.169 nan 8.360 nan 0.000 0.470 226 K N 0.085 120.437 120.400 -0.080 0.000 3.160 226 K HA -0.255 4.065 4.320 0.001 0.000 0.280 226 K C 0.656 177.343 176.600 0.146 0.000 1.154 226 K CA 0.676 56.972 56.287 0.016 0.000 0.822 226 K CB -1.277 31.285 32.500 0.102 0.000 1.239 226 K HN 0.187 nan 8.250 nan 0.000 0.489 227 K N 0.194 120.635 120.400 0.070 0.000 2.186 227 K HA 0.025 4.346 4.320 0.001 0.000 0.202 227 K C 1.101 177.766 176.600 0.108 0.000 1.052 227 K CA 0.682 57.014 56.287 0.076 0.000 0.965 227 K CB 0.123 32.643 32.500 0.032 0.000 0.746 227 K HN 0.227 nan 8.250 nan 0.000 0.457 228 N N 0.479 119.272 118.700 0.154 0.000 2.938 228 N HA 0.158 4.899 4.740 0.001 0.000 0.335 228 N C -0.599 175.036 175.510 0.209 0.000 1.358 228 N CA -0.439 52.702 53.050 0.151 0.000 0.812 228 N CB 0.584 39.150 38.487 0.132 0.000 1.233 228 N HN -0.186 nan 8.380 nan 0.000 0.593 229 K N 0.713 121.200 120.400 0.144 0.000 2.297 229 K HA 0.222 4.543 4.320 0.001 0.000 0.286 229 K C -1.043 175.752 176.600 0.325 0.000 1.053 229 K CA 0.072 56.422 56.287 0.105 0.000 0.940 229 K CB 0.261 32.724 32.500 -0.062 0.000 1.019 229 K HN 0.497 nan 8.250 nan 0.000 0.475 230 Y N -1.900 118.573 120.300 0.289 0.000 2.609 230 Y HA 0.388 4.938 4.550 0.001 0.000 0.336 230 Y C -1.014 174.995 175.900 0.181 0.000 1.129 230 Y CA -1.204 57.048 58.100 0.253 0.000 1.040 230 Y CB 1.202 39.754 38.460 0.153 0.000 1.310 230 Y HN 0.237 nan 8.280 nan 0.000 0.460 231 T N 4.103 118.787 114.554 0.217 0.000 2.797 231 T HA 0.506 4.857 4.350 0.001 0.000 0.279 231 T C -0.922 173.830 174.700 0.088 0.000 0.991 231 T CA -0.470 61.614 62.100 -0.028 0.000 0.979 231 T CB 1.160 69.906 68.868 -0.203 0.000 0.943 231 T HN 0.784 nan 8.240 nan 0.000 0.444 232 I N 3.848 124.414 120.570 -0.008 0.000 2.321 232 I HA 0.569 4.739 4.170 0.001 0.000 0.291 232 I C -1.062 174.802 176.117 -0.422 0.000 0.998 232 I CA -0.753 60.481 61.300 -0.111 0.000 1.227 232 I CB 0.611 38.610 38.000 -0.002 0.000 1.368 232 I HN 0.310 nan 8.210 nan 0.000 0.466 233 V N 7.020 126.696 119.914 -0.395 0.000 2.398 233 V HA 0.651 4.772 4.120 0.001 0.000 0.286 233 V C -0.113 175.561 176.094 -0.700 0.000 1.026 233 V CA -0.243 61.681 62.300 -0.626 0.000 0.868 233 V CB 1.136 32.590 31.823 -0.614 0.000 0.982 233 V HN 0.882 nan 8.190 nan 0.000 0.443 234 S N 3.962 119.212 115.700 -0.750 0.000 2.570 234 S HA 0.887 5.357 4.470 0.001 0.000 0.270 234 S C -1.033 173.502 174.600 -0.109 0.000 1.149 234 S CA -0.855 57.147 58.200 -0.329 0.000 0.837 234 S CB 2.908 66.044 63.200 -0.106 0.000 1.124 234 S HN 0.799 nan 8.310 nan 0.000 0.465 235 K N 0.000 120.537 120.400 0.228 0.000 2.780 235 K HA 0.000 4.321 4.320 0.001 0.000 0.191 235 K CA 0.000 56.445 56.287 0.263 0.000 0.838 235 K CB 0.000 32.784 32.500 0.474 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543