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 1yep_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.635 174.600 0.058 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.229 63.200 0.048 0.000 0.593 2 L N 0.739 122.024 121.223 0.103 0.000 2.612 2 L HA 0.395 4.735 4.340 0.000 0.000 0.230 2 L C 0.669 177.600 176.870 0.102 0.000 1.140 2 L CA -0.125 54.769 54.840 0.090 0.000 0.896 2 L CB -0.330 41.797 42.059 0.114 0.000 1.065 2 L HN 0.622 nan 8.230 nan 0.000 0.447 3 I N 1.313 121.945 120.570 0.103 0.000 2.845 3 I HA -0.200 3.970 4.170 0.000 0.000 0.296 3 I C 1.494 177.654 176.117 0.072 0.000 1.216 3 I CA 0.762 62.121 61.300 0.099 0.000 1.438 3 I CB -0.240 37.805 38.000 0.075 0.000 1.342 3 I HN 0.384 nan 8.210 nan 0.000 0.577 4 N N 2.753 121.500 118.700 0.079 0.000 2.741 4 N HA -0.211 4.529 4.740 0.000 0.000 0.251 4 N C -0.392 175.135 175.510 0.028 0.000 1.112 4 N CA 0.867 53.950 53.050 0.055 0.000 0.750 4 N CB -0.641 37.873 38.487 0.045 0.000 1.119 4 N HN 0.888 nan 8.380 nan 0.000 0.561 5 T N -2.088 112.477 114.554 0.019 0.000 2.952 5 T HA 0.460 4.810 4.350 0.000 0.000 0.286 5 T C -0.056 174.621 174.700 -0.039 0.000 1.024 5 T CA -0.846 61.242 62.100 -0.020 0.000 1.029 5 T CB 2.653 71.494 68.868 -0.045 0.000 1.094 5 T HN 0.257 nan 8.240 nan 0.000 0.515 6 K N 1.509 121.871 120.400 -0.063 0.000 2.205 6 K HA 0.435 4.755 4.320 0.000 0.000 0.279 6 K C 0.573 177.089 176.600 -0.140 0.000 1.027 6 K CA -1.021 55.222 56.287 -0.074 0.000 0.932 6 K CB 0.440 32.904 32.500 -0.060 0.000 1.032 6 K HN 0.735 nan 8.250 nan 0.000 0.466 7 I N 0.427 120.906 120.570 -0.151 0.000 2.836 7 I HA 0.096 4.266 4.170 0.000 0.000 0.285 7 I C -0.421 175.575 176.117 -0.201 0.000 1.174 7 I CA -0.293 60.833 61.300 -0.290 0.000 1.405 7 I CB 0.509 38.365 38.000 -0.239 0.000 1.385 7 I HN 0.450 nan 8.210 nan 0.000 0.594 8 K N 4.662 124.902 120.400 -0.266 0.000 2.098 8 K HA 0.448 4.768 4.320 0.000 0.000 0.257 8 K C -2.336 174.265 176.600 0.002 0.000 0.999 8 K CA -1.456 54.749 56.287 -0.137 0.000 0.924 8 K CB 0.317 32.713 32.500 -0.173 0.000 1.028 8 K HN 0.449 nan 8.250 nan 0.000 0.466 9 P HA 0.008 nan 4.420 nan 0.000 0.269 9 P C -1.152 176.219 177.300 0.118 0.000 1.209 9 P CA 0.129 63.231 63.100 0.003 0.000 0.776 9 P CB 0.265 31.938 31.700 -0.044 0.000 0.876 10 F N -0.862 119.064 119.950 -0.041 0.000 2.693 10 F HA 0.693 5.220 4.527 0.000 0.000 0.309 10 F C -1.352 174.440 175.800 -0.013 0.000 1.129 10 F CA -1.220 56.767 58.000 -0.022 0.000 0.948 10 F CB 1.897 40.894 39.000 -0.005 0.000 1.315 10 F HN 0.089 nan 8.300 nan 0.000 0.447 11 K N 2.641 123.135 120.400 0.157 0.000 2.668 11 K HA 0.551 4.871 4.320 0.000 0.000 0.246 11 K C -2.059 174.624 176.600 0.139 0.000 0.976 11 K CA -0.456 55.857 56.287 0.044 0.000 0.902 11 K CB 1.062 33.547 32.500 -0.024 0.000 1.172 11 K HN 0.896 nan 8.250 nan 0.000 0.452 12 N N 1.344 120.153 118.700 0.181 0.000 2.405 12 N HA 0.344 5.084 4.740 0.000 0.000 0.285 12 N C -1.500 174.015 175.510 0.008 0.000 1.262 12 N CA -0.833 52.287 53.050 0.117 0.000 0.773 12 N CB 1.609 40.206 38.487 0.184 0.000 1.490 12 N HN 0.354 nan 8.380 nan 0.000 0.486 13 Q N 0.462 120.190 119.800 -0.120 0.000 2.226 13 Q HA 0.837 5.177 4.340 0.000 0.000 0.256 13 Q C -0.884 175.009 176.000 -0.178 0.000 0.962 13 Q CA -0.696 54.901 55.803 -0.343 0.000 0.887 13 Q CB 2.004 30.135 28.738 -1.011 0.000 1.282 13 Q HN 0.709 nan 8.270 nan 0.000 0.449 14 A N 1.157 123.926 122.820 -0.085 0.000 2.593 14 A HA 0.736 5.057 4.320 0.000 0.000 0.290 14 A C -1.912 175.870 177.584 0.330 0.000 1.126 14 A CA -0.635 51.506 52.037 0.174 0.000 0.695 14 A CB 1.367 20.486 19.000 0.198 0.000 1.290 14 A HN 0.543 nan 8.150 nan 0.000 0.414 15 F N 1.118 121.230 119.950 0.269 0.000 2.427 15 F HA 0.670 5.197 4.527 0.000 0.000 0.348 15 F C -0.256 175.591 175.800 0.079 0.000 1.125 15 F CA -0.471 57.705 58.000 0.294 0.000 0.989 15 F CB 1.313 40.525 39.000 0.353 0.000 1.165 15 F HN 0.337 nan 8.300 nan 0.000 0.442 16 K N 5.931 125.999 120.400 -0.553 0.000 2.559 16 K HA 0.256 4.576 4.320 0.000 0.000 0.249 16 K C -0.724 175.444 176.600 -0.721 0.000 0.958 16 K CA -0.533 55.436 56.287 -0.529 0.000 0.901 16 K CB 0.847 33.227 32.500 -0.199 0.000 1.124 16 K HN 0.930 nan 8.250 nan 0.000 0.437 17 N N 2.102 120.293 118.700 -0.848 0.000 2.642 17 N HA -0.266 4.474 4.740 0.000 0.000 0.269 17 N C 0.526 175.705 175.510 -0.551 0.000 1.073 17 N CA 0.676 53.369 53.050 -0.595 0.000 0.748 17 N CB -0.626 37.683 38.487 -0.297 0.000 0.894 17 N HN 1.040 nan 8.380 nan 0.000 0.548 18 G N -0.992 107.362 108.800 -0.743 0.000 2.175 18 G HA2 -0.339 3.621 3.960 0.000 0.000 0.265 18 G HA3 -0.339 3.621 3.960 0.000 0.000 0.265 18 G C -0.066 174.699 174.900 -0.224 0.000 0.979 18 G CA 0.964 45.937 45.100 -0.211 0.000 0.663 18 G HN 0.558 nan 8.290 nan 0.000 0.533 19 E N -1.189 118.750 120.200 -0.435 0.000 2.378 19 E HA 0.725 5.075 4.350 0.000 0.000 0.265 19 E C -1.045 175.536 176.600 -0.032 0.000 0.932 19 E CA -0.893 55.380 56.400 -0.212 0.000 0.795 19 E CB 1.158 30.774 29.700 -0.139 0.000 1.296 19 E HN -0.015 nan 8.360 nan 0.000 0.438 20 F N 1.632 121.616 119.950 0.057 0.000 2.427 20 F HA 0.462 4.989 4.527 0.000 0.000 0.348 20 F C 0.469 176.262 175.800 -0.012 0.000 1.125 20 F CA -1.153 56.886 58.000 0.066 0.000 0.989 20 F CB 0.605 39.658 39.000 0.089 0.000 1.165 20 F HN 0.294 nan 8.300 nan 0.000 0.442 21 I N -0.842 119.824 120.570 0.160 0.000 3.108 21 I HA 0.708 4.878 4.170 0.000 0.000 0.312 21 I C -0.860 175.262 176.117 0.009 0.000 1.095 21 I CA -1.084 60.257 61.300 0.067 0.000 1.000 21 I CB 2.428 40.462 38.000 0.058 0.000 1.229 21 I HN 0.478 nan 8.210 nan 0.000 0.454 22 E N 1.845 122.046 120.200 0.002 0.000 2.214 22 E HA 0.688 5.038 4.350 0.000 0.000 0.274 22 E C -1.732 174.876 176.600 0.012 0.000 0.977 22 E CA -0.784 55.603 56.400 -0.021 0.000 0.827 22 E CB 2.148 31.827 29.700 -0.034 0.000 1.130 22 E HN 0.553 nan 8.360 nan 0.000 0.394 23 V N 3.091 123.018 119.914 0.023 0.000 2.686 23 V HA 0.452 4.572 4.120 0.000 0.000 0.306 23 V C -0.213 175.804 176.094 -0.129 0.000 1.065 23 V CA -0.529 61.787 62.300 0.028 0.000 0.894 23 V CB 1.699 33.610 31.823 0.145 0.000 1.004 23 V HN 0.952 nan 8.190 nan 0.000 0.424 24 T N -0.467 113.860 114.554 -0.379 0.000 2.831 24 T HA 0.430 4.780 4.350 0.000 0.000 0.287 24 T C 0.833 174.909 174.700 -1.040 0.000 1.070 24 T CA -0.172 61.411 62.100 -0.862 0.000 1.010 24 T CB 1.954 70.558 68.868 -0.440 0.000 1.264 24 T HN 0.657 nan 8.240 nan 0.000 0.532 25 E N 0.736 120.278 120.200 -1.098 0.000 2.204 25 E HA -0.156 4.194 4.350 0.000 0.000 0.195 25 E C 1.266 177.761 176.600 -0.175 0.000 0.990 25 E CA 0.980 57.115 56.400 -0.441 0.000 0.821 25 E CB -0.314 29.271 29.700 -0.191 0.000 0.750 25 E HN 0.577 nan 8.360 nan 0.000 0.477 26 K N 1.078 121.358 120.400 -0.199 0.000 2.103 26 K HA -0.150 4.170 4.320 0.000 0.000 0.207 26 K C 1.561 178.134 176.600 -0.044 0.000 1.048 26 K CA 1.612 57.841 56.287 -0.097 0.000 0.930 26 K CB -0.406 32.037 32.500 -0.095 0.000 0.716 26 K HN 0.210 nan 8.250 nan 0.000 0.444 27 D N 0.040 120.409 120.400 -0.052 0.000 2.263 27 D HA -0.108 4.532 4.640 0.000 0.000 0.208 27 D C 1.735 178.104 176.300 0.115 0.000 0.971 27 D CA 1.570 55.592 54.000 0.035 0.000 0.867 27 D CB -0.044 40.786 40.800 0.051 0.000 0.929 27 D HN 0.416 nan 8.370 nan 0.000 0.492 28 T N -2.605 112.021 114.554 0.120 0.000 3.037 28 T HA 0.070 4.420 4.350 0.000 0.000 0.251 28 T C 0.652 175.417 174.700 0.109 0.000 1.079 28 T CA -0.321 61.894 62.100 0.191 0.000 1.067 28 T CB -0.067 68.988 68.868 0.311 0.000 0.948 28 T HN -0.005 nan 8.240 nan 0.000 0.496 29 E N 1.394 121.627 120.200 0.055 0.000 2.452 29 E HA 0.382 4.732 4.350 0.000 0.000 0.261 29 E C 1.154 177.758 176.600 0.006 0.000 0.987 29 E CA 0.484 56.892 56.400 0.014 0.000 0.926 29 E CB 0.063 29.760 29.700 -0.004 0.000 0.934 29 E HN 0.508 nan 8.360 nan 0.000 0.452 30 G N 2.706 111.490 108.800 -0.027 0.000 2.155 30 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 30 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 30 G C 0.088 174.979 174.900 -0.016 0.000 0.983 30 G CA 0.159 45.241 45.100 -0.030 0.000 0.676 30 G HN 0.364 nan 8.290 nan 0.000 0.528 31 R N -1.932 118.557 120.500 -0.019 0.000 2.888 31 R HA 0.618 4.958 4.340 0.000 0.000 0.264 31 R C -1.045 175.242 176.300 -0.022 0.000 1.045 31 R CA -1.035 55.091 56.100 0.044 0.000 0.962 31 R CB 0.712 31.081 30.300 0.114 0.000 1.210 31 R HN 0.132 nan 8.270 nan 0.000 0.479 32 W N 0.225 121.579 121.300 0.090 0.000 2.469 32 W HA 0.440 5.100 4.660 0.000 0.000 0.320 32 W C -0.107 176.486 176.519 0.124 0.000 1.086 32 W CA 0.094 57.502 57.345 0.106 0.000 1.211 32 W CB 1.678 31.181 29.460 0.073 0.000 1.298 32 W HN 0.278 nan 8.180 nan 0.000 0.525 33 S N 1.508 117.438 115.700 0.384 0.000 2.548 33 S HA 0.674 5.144 4.470 0.000 0.000 0.286 33 S C -1.216 173.576 174.600 0.321 0.000 1.098 33 S CA -0.869 57.519 58.200 0.313 0.000 0.930 33 S CB 1.842 65.275 63.200 0.388 0.000 1.070 33 S HN 0.136 nan 8.310 nan 0.000 0.480 34 V N 2.941 122.944 119.914 0.149 0.000 2.378 34 V HA 0.463 4.583 4.120 0.000 0.000 0.288 34 V C -1.406 174.738 176.094 0.082 0.000 1.016 34 V CA -0.487 61.921 62.300 0.181 0.000 0.840 34 V CB 0.661 32.536 31.823 0.087 0.000 0.994 34 V HN 0.822 nan 8.190 nan 0.000 0.431 35 F N 5.141 125.221 119.950 0.216 0.000 2.361 35 F HA 0.479 5.006 4.527 0.000 0.000 0.364 35 F C -0.196 175.676 175.800 0.121 0.000 1.120 35 F CA -0.454 57.570 58.000 0.040 0.000 1.102 35 F CB 1.108 39.949 39.000 -0.265 0.000 1.183 35 F HN 0.423 nan 8.300 nan 0.000 0.476 36 F N 5.335 125.282 119.950 -0.004 0.000 2.332 36 F HA 0.503 5.030 4.527 0.000 0.000 0.368 36 F C -1.075 174.771 175.800 0.077 0.000 1.110 36 F CA -0.984 57.060 58.000 0.074 0.000 1.087 36 F CB 0.158 39.145 39.000 -0.022 0.000 1.235 36 F HN 0.165 nan 8.300 nan 0.000 0.470 37 F N 5.922 125.846 119.950 -0.043 0.000 2.399 37 F HA 0.471 4.998 4.527 0.000 0.000 0.334 37 F C -0.444 175.392 175.800 0.060 0.000 1.097 37 F CA -0.668 57.352 58.000 0.033 0.000 1.076 37 F CB 0.879 39.867 39.000 -0.019 0.000 1.162 37 F HN 0.424 nan 8.300 nan 0.000 0.495 38 Y N 0.733 121.145 120.300 0.187 0.000 2.588 38 Y HA 0.566 5.116 4.550 0.000 0.000 0.343 38 Y C -2.714 173.276 175.900 0.148 0.000 1.065 38 Y CA -2.712 55.477 58.100 0.148 0.000 1.038 38 Y CB 0.938 39.534 38.460 0.226 0.000 1.297 38 Y HN 0.213 nan 8.280 nan 0.000 0.467 39 P HA 0.091 nan 4.420 nan 0.000 0.214 39 P C -0.446 176.827 177.300 -0.044 0.000 1.162 39 P CA 2.176 65.293 63.100 0.030 0.000 0.874 39 P CB 0.240 31.987 31.700 0.078 0.000 0.784 40 A N -1.515 121.335 122.820 0.050 0.000 2.589 40 A HA 0.465 4.785 4.320 0.000 0.000 0.296 40 A C -1.365 176.163 177.584 -0.093 0.000 1.062 40 A CA -0.623 51.392 52.037 -0.038 0.000 0.686 40 A CB 0.596 19.561 19.000 -0.057 0.000 1.282 40 A HN -0.167 nan 8.150 nan 0.000 0.404 41 D N -0.174 120.024 120.400 -0.336 0.000 2.398 41 D HA 0.519 5.159 4.640 0.000 0.000 0.247 41 D C 0.529 176.257 176.300 -0.953 0.000 1.227 41 D CA 0.141 53.359 54.000 -1.304 0.000 0.980 41 D CB -0.124 40.038 40.800 -1.062 0.000 1.106 41 D HN 0.538 nan 8.370 nan 0.000 0.493 42 F N -2.114 116.959 119.950 -1.462 0.000 3.106 42 F HA -0.291 4.236 4.527 0.000 0.000 0.281 42 F C 1.202 176.831 175.800 -0.286 0.000 0.869 42 F CA 0.751 58.439 58.000 -0.519 0.000 1.014 42 F CB -2.056 36.722 39.000 -0.369 0.000 1.131 42 F HN 0.276 nan 8.300 nan 0.000 0.546 43 T N -3.367 111.130 114.554 -0.096 0.000 2.849 43 T HA 0.432 4.782 4.350 0.000 0.000 0.276 43 T C 0.952 175.650 174.700 -0.004 0.000 0.971 43 T CA -0.510 61.500 62.100 -0.151 0.000 0.949 43 T CB 0.796 69.626 68.868 -0.063 0.000 1.093 43 T HN -0.053 nan 8.240 nan 0.000 0.545 44 F N 0.682 120.704 119.950 0.120 0.000 2.325 44 F HA 0.119 4.646 4.527 0.000 0.000 0.299 44 F C 1.619 177.490 175.800 0.117 0.000 1.090 44 F CA 0.058 58.127 58.000 0.114 0.000 1.392 44 F CB -1.135 37.914 39.000 0.082 0.000 1.053 44 F HN 0.507 nan 8.300 nan 0.000 0.521 45 V N -1.263 118.823 119.914 0.286 0.000 2.673 45 V HA 0.023 4.143 4.120 0.000 0.000 0.303 45 V C 0.510 176.727 176.094 0.204 0.000 1.046 45 V CA -2.013 60.416 62.300 0.213 0.000 1.126 45 V CB -0.345 31.586 31.823 0.180 0.000 0.934 45 V HN 0.134 nan 8.190 nan 0.000 0.487 46 C N 8.067 127.461 119.300 0.156 0.000 2.596 46 C HA 0.229 4.689 4.460 0.000 0.000 0.414 46 C C -0.618 174.441 174.990 0.115 0.000 1.396 46 C CA -0.169 58.922 59.018 0.121 0.000 1.698 46 C CB -0.148 27.640 27.740 0.080 0.000 2.572 46 C HN 0.923 nan 8.230 nan 0.000 0.604 47 P HA 0.067 nan 4.420 nan 0.000 0.237 47 P C 0.892 178.180 177.300 -0.020 0.000 1.723 47 P CA 0.331 63.452 63.100 0.035 0.000 0.882 47 P CB -0.122 31.521 31.700 -0.095 0.000 1.810 48 T N 0.454 115.024 114.554 0.026 0.000 2.622 48 T HA -0.190 4.160 4.350 0.000 0.000 0.266 48 T C 1.604 176.310 174.700 0.009 0.000 1.047 48 T CA 1.607 63.717 62.100 0.017 0.000 1.159 48 T CB -0.323 68.570 68.868 0.043 0.000 0.863 48 T HN 0.385 nan 8.240 nan 0.000 0.422 49 E N 0.485 120.724 120.200 0.064 0.000 2.097 49 E HA -0.131 4.219 4.350 0.000 0.000 0.196 49 E C 2.164 178.695 176.600 -0.115 0.000 1.000 49 E CA 0.805 57.263 56.400 0.097 0.000 0.804 49 E CB -0.220 29.699 29.700 0.365 0.000 0.740 49 E HN 0.168 nan 8.360 nan 0.000 0.454 50 L N 0.260 121.410 121.223 -0.122 0.000 2.093 50 L HA -0.065 4.275 4.340 0.000 0.000 0.208 50 L C 2.348 179.099 176.870 -0.197 0.000 1.085 50 L CA 1.903 56.589 54.840 -0.255 0.000 0.755 50 L CB -1.304 40.600 42.059 -0.260 0.000 0.904 50 L HN 0.162 nan 8.230 nan 0.000 0.435 51 G N -1.382 107.327 108.800 -0.152 0.000 2.394 51 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 51 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 51 G C 1.390 176.258 174.900 -0.054 0.000 1.165 51 G CA 0.697 45.728 45.100 -0.116 0.000 0.784 51 G HN 0.373 nan 8.290 nan 0.000 0.535 52 D N 0.600 120.974 120.400 -0.043 0.000 2.104 52 D HA -0.124 4.516 4.640 0.000 0.000 0.194 52 D C 2.606 178.923 176.300 0.029 0.000 0.994 52 D CA 0.981 54.992 54.000 0.019 0.000 0.830 52 D CB -0.326 40.466 40.800 -0.013 0.000 0.959 52 D HN 0.151 nan 8.370 nan 0.000 0.452 53 V N 0.760 120.596 119.914 -0.131 0.000 2.626 53 V HA -0.152 3.968 4.120 0.000 0.000 0.252 53 V C 2.570 178.687 176.094 0.037 0.000 1.067 53 V CA 1.542 63.737 62.300 -0.176 0.000 1.081 53 V CB -0.778 30.724 31.823 -0.534 0.000 0.686 53 V HN 0.304 nan 8.190 nan 0.000 0.468 54 A N 0.049 122.920 122.820 0.084 0.000 1.873 54 A HA -0.207 4.113 4.320 0.000 0.000 0.215 54 A C 2.018 179.682 177.584 0.132 0.000 1.186 54 A CA 1.802 53.917 52.037 0.131 0.000 0.616 54 A CB -0.564 18.413 19.000 -0.039 0.000 0.823 54 A HN 0.510 nan 8.150 nan 0.000 0.442 55 D N -0.184 120.274 120.400 0.097 0.000 2.092 55 D HA -0.158 4.482 4.640 0.000 0.000 0.193 55 D C 1.233 177.570 176.300 0.061 0.000 0.994 55 D CA 1.649 55.684 54.000 0.058 0.000 0.828 55 D CB -0.644 40.175 40.800 0.032 0.000 0.963 55 D HN 0.647 nan 8.370 nan 0.000 0.450 56 H N -1.220 117.866 119.070 0.027 0.000 2.556 56 H HA 0.014 4.570 4.556 0.000 0.000 0.273 56 H C 1.031 176.394 175.328 0.058 0.000 1.030 56 H CA -0.020 56.040 56.048 0.019 0.000 1.156 56 H CB -0.350 29.407 29.762 -0.008 0.000 1.326 56 H HN 0.178 nan 8.280 nan 0.000 0.609 57 Y N 1.349 121.689 120.300 0.066 0.000 2.373 57 Y HA -0.122 4.429 4.550 0.000 0.000 0.293 57 Y C 1.828 177.734 175.900 0.009 0.000 1.129 57 Y CA 0.934 59.056 58.100 0.037 0.000 1.226 57 Y CB 0.277 38.792 38.460 0.092 0.000 1.000 57 Y HN 0.152 nan 8.280 nan 0.000 0.549 58 E N 0.413 120.585 120.200 -0.046 0.000 2.031 58 E HA -0.243 4.107 4.350 0.000 0.000 0.193 58 E C 2.088 178.598 176.600 -0.150 0.000 0.994 58 E CA 1.435 57.757 56.400 -0.129 0.000 0.800 58 E CB -0.341 29.322 29.700 -0.062 0.000 0.752 58 E HN 0.641 nan 8.360 nan 0.000 0.447 59 E N 0.234 120.382 120.200 -0.086 0.000 2.038 59 E HA -0.193 4.157 4.350 0.000 0.000 0.195 59 E C 2.125 178.672 176.600 -0.088 0.000 1.000 59 E CA 0.668 57.029 56.400 -0.066 0.000 0.803 59 E CB 0.043 29.733 29.700 -0.017 0.000 0.750 59 E HN 0.006 nan 8.360 nan 0.000 0.448 60 L N 1.245 122.416 121.223 -0.087 0.000 2.013 60 L HA -0.249 4.091 4.340 0.000 0.000 0.212 60 L C 2.436 179.201 176.870 -0.174 0.000 1.073 60 L CA 1.697 56.475 54.840 -0.104 0.000 0.753 60 L CB -1.037 40.987 42.059 -0.058 0.000 0.890 60 L HN 0.248 nan 8.230 nan 0.000 0.432 61 Q N -0.644 118.965 119.800 -0.318 0.000 2.167 61 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 61 Q C 2.222 178.122 176.000 -0.167 0.000 0.970 61 Q CA 0.965 56.581 55.803 -0.312 0.000 0.855 61 Q CB -0.084 28.358 28.738 -0.494 0.000 0.911 61 Q HN 0.524 nan 8.270 nan 0.000 0.438 62 K N 0.336 120.652 120.400 -0.140 0.000 2.147 62 K HA -0.039 4.281 4.320 0.000 0.000 0.205 62 K C 1.901 178.461 176.600 -0.066 0.000 1.049 62 K CA 0.673 56.907 56.287 -0.088 0.000 0.936 62 K CB 0.024 32.479 32.500 -0.074 0.000 0.722 62 K HN 0.154 nan 8.250 nan 0.000 0.446 63 L N -0.179 120.999 121.223 -0.076 0.000 2.599 63 L HA 0.082 4.422 4.340 0.000 0.000 0.230 63 L C 0.875 177.722 176.870 -0.038 0.000 1.141 63 L CA 0.253 55.050 54.840 -0.072 0.000 0.877 63 L CB -0.029 41.966 42.059 -0.108 0.000 1.009 63 L HN 0.392 nan 8.230 nan 0.000 0.447 64 G N 0.557 109.346 108.800 -0.018 0.000 2.182 64 G HA2 -0.228 3.733 3.960 0.000 0.000 0.248 64 G HA3 -0.228 3.733 3.960 0.000 0.000 0.248 64 G C -0.070 174.898 174.900 0.114 0.000 1.042 64 G CA 0.036 45.166 45.100 0.050 0.000 0.775 64 G HN 0.121 nan 8.290 nan 0.000 0.501 65 V N 0.930 120.872 119.914 0.046 0.000 2.370 65 V HA 0.472 4.592 4.120 0.000 0.000 0.283 65 V C -0.220 175.889 176.094 0.026 0.000 1.023 65 V CA -1.070 61.288 62.300 0.097 0.000 0.857 65 V CB 1.746 33.599 31.823 0.050 0.000 0.985 65 V HN 0.266 nan 8.190 nan 0.000 0.443 66 D N 3.127 123.550 120.400 0.040 0.000 2.193 66 D HA 0.551 5.191 4.640 0.000 0.000 0.249 66 D C -0.492 175.653 176.300 -0.258 0.000 1.034 66 D CA -0.111 53.831 54.000 -0.097 0.000 0.902 66 D CB 2.505 43.229 40.800 -0.128 0.000 1.182 66 D HN 0.256 nan 8.370 nan 0.000 0.436 67 V N 2.278 121.949 119.914 -0.404 0.000 2.555 67 V HA 0.381 4.501 4.120 0.000 0.000 0.302 67 V C -1.086 174.485 176.094 -0.872 0.000 1.038 67 V CA -0.720 61.233 62.300 -0.579 0.000 0.887 67 V CB 1.243 32.675 31.823 -0.652 0.000 0.991 67 V HN 0.413 nan 8.190 nan 0.000 0.434 68 Y N 1.887 121.961 120.300 -0.378 0.000 2.331 68 Y HA 0.505 5.055 4.550 0.000 0.000 0.326 68 Y C 0.448 176.230 175.900 -0.197 0.000 1.020 68 Y CA -0.681 57.248 58.100 -0.285 0.000 1.136 68 Y CB 2.134 40.303 38.460 -0.486 0.000 1.157 68 Y HN 0.656 nan 8.280 nan 0.000 0.444 69 S N 1.929 117.702 115.700 0.122 0.000 2.554 69 S HA 0.862 5.332 4.470 0.000 0.000 0.278 69 S C -0.701 174.001 174.600 0.170 0.000 1.242 69 S CA -0.599 57.751 58.200 0.250 0.000 1.051 69 S CB 1.576 65.018 63.200 0.403 0.000 0.986 69 S HN 0.351 nan 8.310 nan 0.000 0.502 70 V N 1.936 121.880 119.914 0.049 0.000 2.760 70 V HA 0.871 4.991 4.120 0.000 0.000 0.309 70 V C -0.232 175.695 176.094 -0.279 0.000 1.077 70 V CA -0.453 61.731 62.300 -0.195 0.000 0.910 70 V CB 1.666 33.051 31.823 -0.730 0.000 1.008 70 V HN 1.239 nan 8.190 nan 0.000 0.424 71 S N 0.909 116.493 115.700 -0.193 0.000 2.596 71 S HA 0.401 4.871 4.470 0.000 0.000 0.270 71 S C 0.505 175.084 174.600 -0.036 0.000 1.155 71 S CA 0.154 58.177 58.200 -0.295 0.000 0.827 71 S CB 1.888 64.640 63.200 -0.746 0.000 1.130 71 S HN 1.124 nan 8.310 nan 0.000 0.467 72 T N -1.007 113.521 114.554 -0.043 0.000 3.163 72 T HA 0.141 4.491 4.350 0.000 0.000 0.260 72 T C 0.199 174.881 174.700 -0.031 0.000 1.156 72 T CA 0.333 62.428 62.100 -0.008 0.000 1.072 72 T CB -0.713 68.152 68.868 -0.006 0.000 0.937 72 T HN 0.581 nan 8.240 nan 0.000 0.528 73 D N 2.853 123.217 120.400 -0.060 0.000 2.384 73 D HA 0.240 4.880 4.640 0.000 0.000 0.244 73 D C 0.879 177.054 176.300 -0.208 0.000 1.251 73 D CA 0.188 54.111 54.000 -0.129 0.000 0.961 73 D CB 1.107 41.809 40.800 -0.163 0.000 1.116 73 D HN 0.468 nan 8.370 nan 0.000 0.484 74 T N -2.248 112.168 114.554 -0.231 0.000 2.881 74 T HA 0.114 4.464 4.350 0.000 0.000 0.278 74 T C 1.552 176.000 174.700 -0.420 0.000 0.982 74 T CA -0.517 61.459 62.100 -0.208 0.000 0.989 74 T CB 0.767 69.574 68.868 -0.101 0.000 1.058 74 T HN 0.431 nan 8.240 nan 0.000 0.529 75 H N 0.213 119.056 119.070 -0.379 0.000 2.389 75 H HA -0.050 4.506 4.556 0.000 0.000 0.299 75 H C 1.726 176.911 175.328 -0.237 0.000 1.081 75 H CA 1.222 57.084 56.048 -0.309 0.000 1.345 75 H CB -0.991 28.482 29.762 -0.481 0.000 1.393 75 H HN 0.648 nan 8.280 nan 0.000 0.520 76 F N 2.042 121.590 119.950 -0.671 0.000 2.120 76 F HA -0.193 4.334 4.527 0.000 0.000 0.300 76 F C 2.798 178.565 175.800 -0.055 0.000 1.095 76 F CA 1.800 59.650 58.000 -0.250 0.000 1.249 76 F CB -0.567 38.252 39.000 -0.300 0.000 0.995 76 F HN 0.148 nan 8.300 nan 0.000 0.480 77 T N -1.772 112.817 114.554 0.059 0.000 2.821 77 T HA -0.159 4.191 4.350 0.000 0.000 0.267 77 T C 1.637 176.456 174.700 0.198 0.000 1.046 77 T CA 1.349 63.528 62.100 0.132 0.000 1.139 77 T CB -0.368 68.526 68.868 0.044 0.000 0.871 77 T HN 0.256 nan 8.240 nan 0.000 0.454 78 H N 1.399 120.570 119.070 0.168 0.000 2.353 78 H HA 0.016 4.572 4.556 0.000 0.000 0.300 78 H C 2.331 177.626 175.328 -0.055 0.000 1.090 78 H CA 1.337 57.502 56.048 0.195 0.000 1.327 78 H CB -0.350 29.581 29.762 0.282 0.000 1.383 78 H HN 0.365 nan 8.280 nan 0.000 0.508 79 K N 0.825 121.099 120.400 -0.210 0.000 2.063 79 K HA -0.120 4.200 4.320 0.000 0.000 0.208 79 K C 2.301 178.746 176.600 -0.258 0.000 1.048 79 K CA 1.281 57.020 56.287 -0.913 0.000 0.928 79 K CB -0.042 32.136 32.500 -0.537 0.000 0.713 79 K HN 0.196 nan 8.250 nan 0.000 0.442 80 A N 0.450 123.320 122.820 0.084 0.000 1.898 80 A HA -0.163 4.157 4.320 0.000 0.000 0.216 80 A C 1.895 179.715 177.584 0.393 0.000 1.181 80 A CA 1.231 53.436 52.037 0.280 0.000 0.620 80 A CB -1.064 18.182 19.000 0.409 0.000 0.819 80 A HN 0.695 nan 8.150 nan 0.000 0.442 81 W N 0.384 121.659 121.300 -0.041 0.000 2.363 81 W HA -0.165 4.495 4.660 0.000 0.000 0.296 81 W C 2.168 178.559 176.519 -0.213 0.000 1.212 81 W CA 1.607 58.612 57.345 -0.567 0.000 1.260 81 W CB -0.663 28.326 29.460 -0.783 0.000 1.131 81 W HN 0.637 nan 8.180 nan 0.000 0.530 82 H N -0.863 118.167 119.070 -0.067 0.000 2.489 82 H HA -0.065 4.491 4.556 0.000 0.000 0.293 82 H C 1.605 176.888 175.328 -0.075 0.000 1.066 82 H CA 1.736 57.707 56.048 -0.128 0.000 1.305 82 H CB -0.021 29.742 29.762 0.002 0.000 1.386 82 H HN 0.018 nan 8.280 nan 0.000 0.551 83 S N -0.603 115.124 115.700 0.046 0.000 2.501 83 S HA -0.048 4.422 4.470 0.000 0.000 0.220 83 S C 2.095 176.712 174.600 0.028 0.000 0.997 83 S CA 0.663 58.891 58.200 0.048 0.000 0.919 83 S CB 0.227 63.487 63.200 0.100 0.000 0.778 83 S HN 0.586 nan 8.310 nan 0.000 0.523 84 S N -0.181 115.554 115.700 0.059 0.000 2.506 84 S HA 0.243 4.713 4.470 0.000 0.000 0.219 84 S C 0.694 175.300 174.600 0.009 0.000 1.031 84 S CA -0.382 57.879 58.200 0.102 0.000 0.911 84 S CB 0.154 63.540 63.200 0.310 0.000 0.812 84 S HN 0.170 nan 8.310 nan 0.000 0.497 85 S N 0.964 116.570 115.700 -0.156 0.000 2.480 85 S HA 0.389 4.859 4.470 0.000 0.000 0.286 85 S C 0.690 175.127 174.600 -0.272 0.000 1.180 85 S CA -0.555 57.498 58.200 -0.246 0.000 1.075 85 S CB 1.535 64.407 63.200 -0.547 0.000 0.996 85 S HN 0.454 nan 8.310 nan 0.000 0.487 86 E N 2.702 122.791 120.200 -0.186 0.000 2.072 86 E HA -0.098 4.252 4.350 0.000 0.000 0.191 86 E C 1.436 177.899 176.600 -0.229 0.000 0.985 86 E CA 1.555 57.850 56.400 -0.174 0.000 0.801 86 E CB -0.047 29.589 29.700 -0.106 0.000 0.750 86 E HN 0.801 nan 8.360 nan 0.000 0.452 87 T N 1.466 115.877 114.554 -0.239 0.000 2.674 87 T HA -0.133 4.217 4.350 0.000 0.000 0.265 87 T C 1.750 176.222 174.700 -0.380 0.000 1.039 87 T CA 1.068 63.012 62.100 -0.261 0.000 1.150 87 T CB -0.094 68.635 68.868 -0.232 0.000 0.864 87 T HN 0.140 nan 8.240 nan 0.000 0.427 88 I N 1.796 122.034 120.570 -0.554 0.000 2.454 88 I HA -0.068 4.102 4.170 0.000 0.000 0.254 88 I C 2.801 178.537 176.117 -0.636 0.000 1.156 88 I CA 0.642 61.532 61.300 -0.684 0.000 1.433 88 I CB -1.679 35.647 38.000 -1.123 0.000 1.082 88 I HN 0.178 nan 8.210 nan 0.000 0.432 89 A N 1.783 124.210 122.820 -0.655 0.000 2.019 89 A HA -0.192 4.128 4.320 0.000 0.000 0.219 89 A C 2.165 179.472 177.584 -0.463 0.000 1.164 89 A CA 1.414 52.961 52.037 -0.816 0.000 0.644 89 A CB -0.560 18.162 19.000 -0.463 0.000 0.805 89 A HN 0.603 nan 8.150 nan 0.000 0.449 90 K N -0.231 119.982 120.400 -0.311 0.000 2.505 90 K HA 0.198 4.518 4.320 0.000 0.000 0.192 90 K C -0.151 176.325 176.600 -0.206 0.000 1.025 90 K CA -0.025 56.147 56.287 -0.192 0.000 1.086 90 K CB -0.275 32.133 32.500 -0.154 0.000 0.840 90 K HN 0.420 nan 8.250 nan 0.000 0.514 91 I N 2.619 123.029 120.570 -0.267 0.000 2.396 91 I HA 0.034 4.204 4.170 0.000 0.000 0.289 91 I C 0.713 176.559 176.117 -0.452 0.000 1.056 91 I CA -0.111 60.875 61.300 -0.522 0.000 1.365 91 I CB 1.106 38.704 38.000 -0.671 0.000 1.407 91 I HN 0.184 nan 8.210 nan 0.000 0.509 92 K N 5.535 125.572 120.400 -0.606 0.000 2.373 92 K HA 0.107 4.427 4.320 0.000 0.000 0.200 92 K C -0.264 176.030 176.600 -0.510 0.000 1.054 92 K CA -0.079 55.964 56.287 -0.406 0.000 1.065 92 K CB 0.426 32.853 32.500 -0.122 0.000 0.886 92 K HN 0.522 nan 8.250 nan 0.000 0.546 93 Y N 0.103 119.987 120.300 -0.693 0.000 2.334 93 Y HA 0.577 5.127 4.550 0.000 0.000 0.325 93 Y C 0.285 175.985 175.900 -0.334 0.000 1.308 93 Y CA -2.010 55.707 58.100 -0.638 0.000 1.389 93 Y CB 0.203 38.132 38.460 -0.885 0.000 1.328 93 Y HN -0.177 nan 8.280 nan 0.000 0.532 94 A N 2.590 125.420 122.820 0.016 0.000 2.440 94 A HA 0.418 4.738 4.320 0.000 0.000 0.251 94 A C -0.347 177.359 177.584 0.203 0.000 1.089 94 A CA -0.507 51.584 52.037 0.090 0.000 0.779 94 A CB -0.477 18.648 19.000 0.209 0.000 1.022 94 A HN 0.796 nan 8.150 nan 0.000 0.492 95 M N 3.951 123.659 119.600 0.181 0.000 2.055 95 M HA 0.315 4.795 4.480 0.000 0.000 0.346 95 M C -0.767 175.693 176.300 0.266 0.000 1.074 95 M CA 0.191 55.586 55.300 0.158 0.000 1.009 95 M CB 0.539 33.192 32.600 0.090 0.000 1.423 95 M HN 0.533 nan 8.290 nan 0.000 0.410 96 I N 1.904 122.614 120.570 0.234 0.000 2.575 96 I HA 0.301 4.471 4.170 0.000 0.000 0.285 96 I C 0.966 177.301 176.117 0.363 0.000 1.085 96 I CA -0.169 61.282 61.300 0.252 0.000 1.403 96 I CB 1.108 39.191 38.000 0.138 0.000 1.409 96 I HN 0.668 nan 8.210 nan 0.000 0.557 97 G N 2.951 111.924 108.800 0.288 0.000 2.343 97 G HA2 0.347 4.307 3.960 0.000 0.000 0.319 97 G HA3 0.347 4.307 3.960 0.000 0.000 0.319 97 G C -0.775 174.195 174.900 0.118 0.000 1.126 97 G CA -0.134 45.084 45.100 0.196 0.000 0.889 97 G HN 0.682 nan 8.290 nan 0.000 0.457 98 D N 2.270 122.723 120.400 0.089 0.000 2.861 98 D HA 0.276 4.916 4.640 0.000 0.000 0.357 98 D C -0.876 175.454 176.300 0.050 0.000 1.250 98 D CA -1.486 52.557 54.000 0.072 0.000 0.802 98 D CB 1.175 42.026 40.800 0.083 0.000 1.141 98 D HN 0.182 nan 8.370 nan 0.000 0.489 99 P HA -0.190 nan 4.420 nan 0.000 0.217 99 P C 1.291 178.608 177.300 0.028 0.000 1.148 99 P CA 1.312 64.428 63.100 0.026 0.000 0.828 99 P CB -0.058 31.661 31.700 0.032 0.000 0.783 100 T N -5.097 109.479 114.554 0.036 0.000 3.113 100 T HA 0.249 4.599 4.350 0.000 0.000 0.256 100 T C 1.581 176.299 174.700 0.029 0.000 1.131 100 T CA 0.714 62.833 62.100 0.030 0.000 1.074 100 T CB -1.210 67.678 68.868 0.033 0.000 0.944 100 T HN 0.258 nan 8.240 nan 0.000 0.516 101 G N 0.795 109.619 108.800 0.039 0.000 2.168 101 G HA2 -0.206 3.754 3.960 0.000 0.000 0.257 101 G HA3 -0.206 3.754 3.960 0.000 0.000 0.257 101 G C 1.048 175.974 174.900 0.043 0.000 0.997 101 G CA 0.293 45.419 45.100 0.043 0.000 0.708 101 G HN 1.055 nan 8.290 nan 0.000 0.520 102 A N -0.408 122.440 122.820 0.047 0.000 1.872 102 A HA 0.310 4.630 4.320 0.000 0.000 0.214 102 A C 2.390 180.004 177.584 0.050 0.000 1.187 102 A CA 1.745 53.806 52.037 0.041 0.000 0.614 102 A CB -0.307 18.722 19.000 0.049 0.000 0.826 102 A HN 0.818 nan 8.150 nan 0.000 0.442 103 L N -0.444 120.825 121.223 0.076 0.000 2.012 103 L HA -0.184 4.156 4.340 0.000 0.000 0.210 103 L C 2.725 179.719 176.870 0.205 0.000 1.073 103 L CA 2.178 57.066 54.840 0.081 0.000 0.748 103 L CB -0.609 41.461 42.059 0.019 0.000 0.891 103 L HN 0.403 nan 8.230 nan 0.000 0.431 104 T N -0.688 113.998 114.554 0.221 0.000 2.720 104 T HA -0.209 4.141 4.350 0.000 0.000 0.268 104 T C 1.898 176.580 174.700 -0.030 0.000 1.037 104 T CA 1.264 63.446 62.100 0.138 0.000 1.144 104 T CB -0.167 68.777 68.868 0.126 0.000 0.864 104 T HN 0.340 nan 8.240 nan 0.000 0.444 105 R N 0.877 121.372 120.500 -0.009 0.000 2.148 105 R HA 0.046 4.386 4.340 0.000 0.000 0.223 105 R C 2.270 178.521 176.300 -0.083 0.000 1.088 105 R CA 0.747 56.819 56.100 -0.046 0.000 0.985 105 R CB -0.220 30.062 30.300 -0.029 0.000 0.880 105 R HN 0.309 nan 8.270 nan 0.000 0.451 106 N N 0.542 119.188 118.700 -0.089 0.000 2.149 106 N HA -0.146 4.594 4.740 0.000 0.000 0.188 106 N C 0.850 176.125 175.510 -0.393 0.000 1.019 106 N CA 1.306 54.222 53.050 -0.224 0.000 0.857 106 N CB -0.173 38.156 38.487 -0.263 0.000 0.997 106 N HN 0.135 nan 8.380 nan 0.000 0.426 107 F N 0.629 120.347 119.950 -0.388 0.000 2.664 107 F HA 0.089 4.616 4.527 0.000 0.000 0.301 107 F C 0.537 176.124 175.800 -0.356 0.000 1.126 107 F CA -0.419 57.233 58.000 -0.579 0.000 1.373 107 F CB -0.287 38.053 39.000 -1.101 0.000 1.042 107 F HN -0.089 nan 8.300 nan 0.000 0.535 108 D N 1.316 121.651 120.400 -0.108 0.000 2.702 108 D HA -0.336 4.304 4.640 0.000 0.000 0.233 108 D C 0.613 176.880 176.300 -0.055 0.000 1.164 108 D CA 0.782 54.744 54.000 -0.063 0.000 0.638 108 D CB -1.310 39.471 40.800 -0.032 0.000 1.041 108 D HN 0.488 nan 8.370 nan 0.000 0.422 109 N N -0.630 117.989 118.700 -0.136 0.000 2.275 109 N HA 0.066 4.806 4.740 0.000 0.000 0.236 109 N C -0.067 175.358 175.510 -0.141 0.000 1.154 109 N CA -0.578 52.362 53.050 -0.183 0.000 0.866 109 N CB 0.078 38.276 38.487 -0.483 0.000 1.093 109 N HN 0.165 nan 8.380 nan 0.000 0.515 110 M N 1.720 121.269 119.600 -0.084 0.000 2.146 110 M HA 0.220 4.700 4.480 0.000 0.000 0.357 110 M C -0.426 175.856 176.300 -0.030 0.000 1.261 110 M CA -0.142 55.130 55.300 -0.047 0.000 1.106 110 M CB 0.460 33.041 32.600 -0.031 0.000 1.612 110 M HN -0.115 nan 8.290 nan 0.000 0.470 111 R N 4.083 124.571 120.500 -0.020 0.000 2.429 111 R HA 0.086 4.426 4.340 0.000 0.000 0.302 111 R C 0.599 176.894 176.300 -0.009 0.000 1.268 111 R CA -0.377 55.716 56.100 -0.012 0.000 1.090 111 R CB 0.139 30.436 30.300 -0.005 0.000 1.102 111 R HN 0.686 nan 8.270 nan 0.000 0.522 112 E N 1.915 122.109 120.200 -0.010 0.000 2.130 112 E HA -0.218 4.132 4.350 0.000 0.000 0.196 112 E C 1.028 177.625 176.600 -0.006 0.000 0.998 112 E CA 1.426 57.821 56.400 -0.008 0.000 0.806 112 E CB 0.100 29.794 29.700 -0.009 0.000 0.738 112 E HN 0.650 nan 8.360 nan 0.000 0.459 113 D N -0.237 120.161 120.400 -0.004 0.000 2.363 113 D HA -0.096 4.544 4.640 0.000 0.000 0.226 113 D C 0.918 177.217 176.300 -0.002 0.000 1.020 113 D CA 0.453 54.452 54.000 -0.002 0.000 0.892 113 D CB -0.043 40.756 40.800 -0.001 0.000 0.900 113 D HN 0.293 nan 8.370 nan 0.000 0.531 114 E N -0.754 119.444 120.200 -0.002 0.000 2.536 114 E HA 0.236 4.586 4.350 0.000 0.000 0.220 114 E C 1.090 177.686 176.600 -0.005 0.000 0.876 114 E CA 0.261 56.660 56.400 -0.002 0.000 1.190 114 E CB 0.951 30.652 29.700 0.001 0.000 1.191 114 E HN 0.251 nan 8.360 nan 0.000 0.557 115 G N 2.136 110.933 108.800 -0.005 0.000 2.179 115 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 115 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 115 G C 0.032 174.928 174.900 -0.007 0.000 1.010 115 G CA 0.566 45.663 45.100 -0.006 0.000 0.736 115 G HN 0.134 nan 8.290 nan 0.000 0.513 116 L N -0.481 120.739 121.223 -0.006 0.000 2.341 116 L HA 0.824 5.164 4.340 0.000 0.000 0.267 116 L C 0.778 177.649 176.870 0.001 0.000 1.009 116 L CA -0.851 53.985 54.840 -0.007 0.000 0.819 116 L CB 1.969 44.024 42.059 -0.006 0.000 1.323 116 L HN 0.237 nan 8.230 nan 0.000 0.425 117 A N 0.901 123.728 122.820 0.013 0.000 2.351 117 A HA 0.310 4.630 4.320 0.000 0.000 0.257 117 A C -0.416 177.182 177.584 0.023 0.000 1.087 117 A CA -0.411 51.643 52.037 0.030 0.000 0.798 117 A CB 0.212 19.303 19.000 0.153 0.000 1.033 117 A HN 0.708 nan 8.150 nan 0.000 0.488 118 D N 0.125 120.517 120.400 -0.013 0.000 2.354 118 D HA 0.204 4.844 4.640 0.000 0.000 0.247 118 D C -0.030 176.277 176.300 0.013 0.000 1.138 118 D CA 0.017 54.013 54.000 -0.007 0.000 0.958 118 D CB 0.598 41.377 40.800 -0.034 0.000 1.144 118 D HN 0.422 nan 8.370 nan 0.000 0.458 119 R N 0.540 121.040 120.500 0.001 0.000 2.441 119 R HA 0.418 4.758 4.340 0.000 0.000 0.300 119 R C -0.435 175.796 176.300 -0.116 0.000 1.284 119 R CA -0.127 55.951 56.100 -0.037 0.000 1.069 119 R CB 0.208 30.497 30.300 -0.019 0.000 1.087 119 R HN 0.226 nan 8.270 nan 0.000 0.519 120 A N 1.955 124.702 122.820 -0.121 0.000 2.422 120 A HA 0.574 4.894 4.320 0.000 0.000 0.302 120 A C -0.571 176.912 177.584 -0.169 0.000 1.041 120 A CA -0.640 51.280 52.037 -0.194 0.000 0.708 120 A CB 1.972 20.869 19.000 -0.171 0.000 1.257 120 A HN 0.388 nan 8.150 nan 0.000 0.414 121 T N 1.603 115.970 114.554 -0.311 0.000 2.829 121 T HA 0.698 5.048 4.350 0.000 0.000 0.280 121 T C -1.251 173.314 174.700 -0.225 0.000 0.999 121 T CA 0.059 62.100 62.100 -0.099 0.000 0.983 121 T CB 0.477 69.338 68.868 -0.011 0.000 0.968 121 T HN 0.347 nan 8.240 nan 0.000 0.446 122 F N 1.294 121.354 119.950 0.182 0.000 2.518 122 F HA 0.540 5.067 4.527 0.000 0.000 0.323 122 F C -0.251 175.739 175.800 0.317 0.000 1.129 122 F CA -1.074 57.069 58.000 0.238 0.000 0.920 122 F CB 1.620 40.776 39.000 0.260 0.000 1.160 122 F HN 0.181 nan 8.300 nan 0.000 0.440 123 V N 4.630 124.809 119.914 0.442 0.000 2.370 123 V HA 0.520 4.640 4.120 0.000 0.000 0.279 123 V C -0.442 175.930 176.094 0.463 0.000 1.029 123 V CA -0.684 61.874 62.300 0.429 0.000 0.870 123 V CB 1.483 33.511 31.823 0.341 0.000 0.984 123 V HN 0.517 nan 8.190 nan 0.000 0.451 124 V N 4.810 125.009 119.914 0.475 0.000 2.448 124 V HA 0.414 4.534 4.120 0.000 0.000 0.295 124 V C -0.177 175.981 176.094 0.107 0.000 1.025 124 V CA -0.885 61.614 62.300 0.332 0.000 0.859 124 V CB 1.945 34.022 31.823 0.423 0.000 0.988 124 V HN 1.013 nan 8.190 nan 0.000 0.431 125 D N 5.378 125.645 120.400 -0.221 0.000 2.433 125 D HA 0.287 4.927 4.640 0.000 0.000 0.255 125 D C -2.028 173.877 176.300 -0.659 0.000 1.226 125 D CA -2.133 51.271 54.000 -0.993 0.000 1.015 125 D CB 0.505 40.686 40.800 -1.032 0.000 1.091 125 D HN 0.192 nan 8.370 nan 0.000 0.527 126 P HA -0.118 nan 4.420 nan 0.000 0.220 126 P C 0.500 177.675 177.300 -0.209 0.000 1.144 126 P CA 1.457 64.319 63.100 -0.396 0.000 0.800 126 P CB 0.109 31.597 31.700 -0.353 0.000 0.772 127 Q N -1.804 117.874 119.800 -0.204 0.000 2.320 127 Q HA 0.351 4.691 4.340 0.000 0.000 0.201 127 Q C 1.321 177.274 176.000 -0.077 0.000 0.910 127 Q CA 0.608 56.344 55.803 -0.111 0.000 0.946 127 Q CB -0.655 28.028 28.738 -0.092 0.000 1.062 127 Q HN 0.156 nan 8.270 nan 0.000 0.503 128 G N 0.033 108.788 108.800 -0.075 0.000 2.143 128 G HA2 -0.226 3.734 3.960 0.000 0.000 0.249 128 G HA3 -0.226 3.734 3.960 0.000 0.000 0.249 128 G C -0.050 174.846 174.900 -0.007 0.000 0.981 128 G CA -0.215 44.879 45.100 -0.011 0.000 0.665 128 G HN 0.263 nan 8.290 nan 0.000 0.528 129 I N 1.379 121.932 120.570 -0.029 0.000 2.395 129 I HA 0.332 4.502 4.170 0.000 0.000 0.289 129 I C 1.223 177.384 176.117 0.073 0.000 1.023 129 I CA -1.317 59.987 61.300 0.006 0.000 1.350 129 I CB 0.974 38.971 38.000 -0.006 0.000 1.409 129 I HN 0.028 nan 8.210 nan 0.000 0.507 130 I N 6.599 127.236 120.570 0.113 0.000 2.421 130 I HA -0.004 4.166 4.170 0.000 0.000 0.291 130 I C 1.252 177.487 176.117 0.196 0.000 1.089 130 I CA 0.025 61.453 61.300 0.214 0.000 1.354 130 I CB 0.513 38.664 38.000 0.253 0.000 1.413 130 I HN 0.541 nan 8.210 nan 0.000 0.513 131 Q N 5.226 125.167 119.800 0.236 0.000 2.378 131 Q HA 0.360 4.700 4.340 0.000 0.000 0.216 131 Q C 0.160 176.275 176.000 0.192 0.000 0.892 131 Q CA 0.183 56.118 55.803 0.219 0.000 0.931 131 Q CB 1.184 30.103 28.738 0.302 0.000 1.086 131 Q HN 0.760 nan 8.270 nan 0.000 0.528 132 A N 0.633 123.575 122.820 0.204 0.000 2.517 132 A HA 0.722 5.042 4.320 0.000 0.000 0.297 132 A C -1.246 176.391 177.584 0.088 0.000 1.050 132 A CA -0.552 51.564 52.037 0.131 0.000 0.694 132 A CB 1.243 20.316 19.000 0.122 0.000 1.277 132 A HN 0.117 nan 8.150 nan 0.000 0.400 133 I N 1.008 121.568 120.570 -0.016 0.000 2.582 133 I HA 0.536 4.706 4.170 0.000 0.000 0.292 133 I C -0.448 175.541 176.117 -0.214 0.000 1.066 133 I CA -0.287 60.886 61.300 -0.211 0.000 1.053 133 I CB 2.375 40.267 38.000 -0.180 0.000 1.241 133 I HN 0.829 nan 8.210 nan 0.000 0.421 134 E N 5.625 125.633 120.200 -0.321 0.000 2.263 134 E HA 0.679 5.029 4.350 0.000 0.000 0.268 134 E C -2.005 174.443 176.600 -0.252 0.000 0.884 134 E CA -0.560 55.716 56.400 -0.208 0.000 0.766 134 E CB 2.499 32.125 29.700 -0.122 0.000 1.196 134 E HN 0.364 nan 8.360 nan 0.000 0.416 135 V N 3.012 122.823 119.914 -0.172 0.000 2.686 135 V HA 0.571 4.691 4.120 0.000 0.000 0.306 135 V C -0.322 175.722 176.094 -0.084 0.000 1.065 135 V CA -0.624 61.589 62.300 -0.145 0.000 0.894 135 V CB 1.812 33.555 31.823 -0.133 0.000 1.004 135 V HN 0.864 nan 8.190 nan 0.000 0.424 136 T N 1.064 115.579 114.554 -0.065 0.000 2.896 136 T HA 0.883 5.233 4.350 0.000 0.000 0.297 136 T C -0.189 174.502 174.700 -0.014 0.000 1.108 136 T CA -0.300 61.781 62.100 -0.032 0.000 1.004 136 T CB 2.037 70.894 68.868 -0.018 0.000 1.159 136 T HN 1.161 nan 8.240 nan 0.000 0.499 137 A N 1.356 124.175 122.820 -0.002 0.000 2.313 137 A HA 0.516 4.836 4.320 0.000 0.000 0.261 137 A C 0.513 178.111 177.584 0.024 0.000 1.090 137 A CA -0.679 51.364 52.037 0.010 0.000 0.807 137 A CB -0.153 18.853 19.000 0.010 0.000 1.055 137 A HN 0.884 nan 8.150 nan 0.000 0.492 138 E N -0.332 119.889 120.200 0.035 0.000 2.452 138 E HA 0.293 4.643 4.350 0.000 0.000 0.261 138 E C 1.092 177.721 176.600 0.048 0.000 0.987 138 E CA 1.314 57.744 56.400 0.051 0.000 0.926 138 E CB 0.366 30.101 29.700 0.059 0.000 0.934 138 E HN 1.257 nan 8.360 nan 0.000 0.452 139 G N 3.156 111.989 108.800 0.056 0.000 2.308 139 G HA2 -0.275 3.685 3.960 0.000 0.000 0.221 139 G HA3 -0.275 3.685 3.960 0.000 0.000 0.221 139 G C 0.326 175.251 174.900 0.043 0.000 1.032 139 G CA -0.207 44.923 45.100 0.050 0.000 0.623 139 G HN 0.509 nan 8.290 nan 0.000 0.506 140 I N 2.913 123.504 120.570 0.036 0.000 2.301 140 I HA 0.515 4.685 4.170 0.000 0.000 0.292 140 I C 1.228 177.367 176.117 0.036 0.000 1.046 140 I CA -0.157 61.160 61.300 0.029 0.000 1.282 140 I CB 1.140 39.150 38.000 0.018 0.000 1.409 140 I HN 0.213 nan 8.210 nan 0.000 0.484 141 G N 5.893 114.718 108.800 0.041 0.000 2.444 141 G HA2 0.415 4.375 3.960 0.000 0.000 0.268 141 G HA3 0.415 4.375 3.960 0.000 0.000 0.268 141 G C -0.205 174.726 174.900 0.052 0.000 1.203 141 G CA -0.650 44.483 45.100 0.056 0.000 0.835 141 G HN 0.582 nan 8.290 nan 0.000 0.543 142 R N 0.873 121.423 120.500 0.083 0.000 2.229 142 R HA 0.176 4.516 4.340 0.000 0.000 0.328 142 R C -0.996 175.354 176.300 0.083 0.000 1.009 142 R CA -0.634 55.519 56.100 0.089 0.000 0.864 142 R CB 1.306 31.691 30.300 0.140 0.000 1.085 142 R HN 0.492 nan 8.270 nan 0.000 0.453 143 D N 2.280 122.702 120.400 0.036 0.000 2.339 143 D HA 0.150 4.790 4.640 0.000 0.000 0.241 143 D C 0.816 177.082 176.300 -0.057 0.000 1.183 143 D CA -0.115 53.882 54.000 -0.004 0.000 0.859 143 D CB 1.489 42.286 40.800 -0.005 0.000 1.067 143 D HN 0.589 nan 8.370 nan 0.000 0.484 144 A N 3.036 125.769 122.820 -0.145 0.000 2.019 144 A HA -0.141 4.179 4.320 0.000 0.000 0.219 144 A C 2.101 179.433 177.584 -0.420 0.000 1.164 144 A CA 1.766 53.607 52.037 -0.327 0.000 0.644 144 A CB -0.456 18.216 19.000 -0.547 0.000 0.805 144 A HN 0.603 nan 8.150 nan 0.000 0.449 145 S N -0.015 115.511 115.700 -0.289 0.000 2.387 145 S HA -0.171 4.299 4.470 0.000 0.000 0.226 145 S C 1.638 176.197 174.600 -0.068 0.000 1.026 145 S CA 1.389 59.514 58.200 -0.126 0.000 0.972 145 S CB -0.548 62.670 63.200 0.030 0.000 0.814 145 S HN 0.553 nan 8.310 nan 0.000 0.477 146 D N 1.202 121.570 120.400 -0.054 0.000 2.178 146 D HA -0.104 4.536 4.640 0.000 0.000 0.201 146 D C 1.831 178.113 176.300 -0.030 0.000 0.980 146 D CA 1.005 54.987 54.000 -0.029 0.000 0.842 146 D CB -0.365 40.425 40.800 -0.017 0.000 0.948 146 D HN 0.369 nan 8.370 nan 0.000 0.472 147 L N -0.004 121.192 121.223 -0.045 0.000 2.027 147 L HA -0.004 4.336 4.340 0.000 0.000 0.206 147 L C 2.148 178.996 176.870 -0.036 0.000 1.074 147 L CA 1.433 56.258 54.840 -0.026 0.000 0.745 147 L CB -0.646 41.400 42.059 -0.023 0.000 0.898 147 L HN 0.179 nan 8.230 nan 0.000 0.433 148 L N -0.533 120.653 121.223 -0.061 0.000 2.042 148 L HA -0.243 4.097 4.340 0.000 0.000 0.210 148 L C 2.891 179.737 176.870 -0.040 0.000 1.076 148 L CA 1.613 56.428 54.840 -0.042 0.000 0.749 148 L CB -0.425 41.630 42.059 -0.006 0.000 0.893 148 L HN 0.350 nan 8.230 nan 0.000 0.432 149 R N 0.273 120.754 120.500 -0.031 0.000 2.083 149 R HA -0.217 4.123 4.340 0.000 0.000 0.237 149 R C 2.295 178.573 176.300 -0.036 0.000 1.137 149 R CA 1.759 57.840 56.100 -0.031 0.000 0.951 149 R CB -0.077 30.209 30.300 -0.023 0.000 0.851 149 R HN 0.294 nan 8.270 nan 0.000 0.434 150 K N 0.161 120.546 120.400 -0.025 0.000 2.057 150 K HA -0.116 4.204 4.320 0.000 0.000 0.207 150 K C 2.136 178.714 176.600 -0.037 0.000 1.049 150 K CA 1.666 57.946 56.287 -0.012 0.000 0.931 150 K CB -0.150 32.356 32.500 0.011 0.000 0.714 150 K HN 0.257 nan 8.250 nan 0.000 0.440 151 I N 1.310 121.839 120.570 -0.068 0.000 2.226 151 I HA -0.308 3.862 4.170 0.000 0.000 0.245 151 I C 2.080 178.036 176.117 -0.268 0.000 1.100 151 I CA 1.420 62.618 61.300 -0.171 0.000 1.374 151 I CB -0.249 37.662 38.000 -0.149 0.000 1.057 151 I HN 0.153 nan 8.210 nan 0.000 0.413 152 K N 0.954 121.257 120.400 -0.162 0.000 2.097 152 K HA -0.106 4.214 4.320 0.000 0.000 0.205 152 K C 2.269 178.832 176.600 -0.061 0.000 1.050 152 K CA 1.412 57.622 56.287 -0.129 0.000 0.938 152 K CB -0.237 32.223 32.500 -0.066 0.000 0.718 152 K HN 0.297 nan 8.250 nan 0.000 0.442 153 A N 1.656 124.452 122.820 -0.040 0.000 1.933 153 A HA -0.094 4.226 4.320 0.000 0.000 0.218 153 A C 2.386 180.004 177.584 0.056 0.000 1.175 153 A CA 1.758 53.807 52.037 0.020 0.000 0.628 153 A CB -0.597 18.404 19.000 0.003 0.000 0.814 153 A HN 0.322 nan 8.150 nan 0.000 0.444 154 A N -0.768 122.039 122.820 -0.021 0.000 1.930 154 A HA -0.183 4.137 4.320 0.000 0.000 0.217 154 A C 2.123 179.704 177.584 -0.005 0.000 1.175 154 A CA 1.592 53.650 52.037 0.035 0.000 0.627 154 A CB -0.482 18.545 19.000 0.046 0.000 0.815 154 A HN 0.654 nan 8.150 nan 0.000 0.443 155 Q N -2.157 117.474 119.800 -0.282 0.000 2.083 155 Q HA -0.154 4.186 4.340 0.000 0.000 0.198 155 Q C 1.996 177.996 176.000 -0.000 0.000 0.969 155 Q CA 1.586 57.261 55.803 -0.214 0.000 0.838 155 Q CB -0.312 28.174 28.738 -0.421 0.000 0.900 155 Q HN 0.827 nan 8.270 nan 0.000 0.436 156 Y N 0.754 121.028 120.300 -0.045 0.000 2.128 156 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 156 Y C 2.109 178.044 175.900 0.059 0.000 1.154 156 Y CA 1.324 59.453 58.100 0.048 0.000 1.149 156 Y CB -0.069 38.435 38.460 0.073 0.000 0.976 156 Y HN -0.152 nan 8.280 nan 0.000 0.505 157 V N 0.137 120.202 119.914 0.252 0.000 2.515 157 V HA -0.305 3.815 4.120 0.000 0.000 0.250 157 V C 2.532 178.672 176.094 0.077 0.000 1.058 157 V CA 1.544 63.956 62.300 0.187 0.000 1.064 157 V CB -1.326 30.610 31.823 0.188 0.000 0.675 157 V HN 0.580 nan 8.190 nan 0.000 0.461 158 A N 0.006 122.881 122.820 0.091 0.000 1.898 158 A HA -0.068 4.252 4.320 0.000 0.000 0.216 158 A C 2.396 179.939 177.584 -0.069 0.000 1.181 158 A CA 1.951 54.040 52.037 0.086 0.000 0.620 158 A CB -0.658 18.494 19.000 0.253 0.000 0.819 158 A HN 0.547 nan 8.150 nan 0.000 0.442 159 A N -1.427 121.247 122.820 -0.243 0.000 1.929 159 A HA 0.005 4.325 4.320 0.000 0.000 0.216 159 A C 0.989 178.066 177.584 -0.845 0.000 1.176 159 A CA 0.909 52.594 52.037 -0.586 0.000 0.628 159 A CB -0.321 18.169 19.000 -0.848 0.000 0.816 159 A HN 0.592 nan 8.150 nan 0.000 0.444 160 H N -0.559 118.385 119.070 -0.210 0.000 2.423 160 H HA 0.337 4.893 4.556 0.000 0.000 0.237 160 H C -2.935 172.372 175.328 -0.035 0.000 1.391 160 H CA -2.406 53.538 56.048 -0.172 0.000 1.453 160 H CB -0.188 29.358 29.762 -0.361 0.000 1.484 160 H HN 0.243 nan 8.280 nan 0.000 0.505 161 P HA 0.071 nan 4.420 nan 0.000 0.270 161 P C 1.291 178.643 177.300 0.086 0.000 1.223 161 P CA 0.853 63.995 63.100 0.069 0.000 0.785 161 P CB 0.793 32.518 31.700 0.042 0.000 0.923 162 G N 0.937 109.787 108.800 0.083 0.000 2.322 162 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 162 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 162 G C 0.698 175.652 174.900 0.089 0.000 0.992 162 G CA 0.179 45.324 45.100 0.075 0.000 0.624 162 G HN 0.622 nan 8.290 nan 0.000 0.543 163 E N 0.514 120.790 120.200 0.126 0.000 2.352 163 E HA 0.276 4.626 4.350 0.000 0.000 0.197 163 E C 0.392 177.073 176.600 0.135 0.000 1.224 163 E CA -0.204 56.280 56.400 0.141 0.000 1.118 163 E CB 0.059 29.885 29.700 0.210 0.000 1.198 163 E HN 0.367 nan 8.360 nan 0.000 0.454 164 V N 1.195 121.169 119.914 0.099 0.000 2.498 164 V HA -0.024 4.096 4.120 0.000 0.000 0.279 164 V C 0.733 176.856 176.094 0.048 0.000 1.048 164 V CA -0.981 61.364 62.300 0.074 0.000 0.967 164 V CB 1.017 32.880 31.823 0.066 0.000 0.988 164 V HN 0.439 nan 8.190 nan 0.000 0.473 165 C N 9.342 128.661 119.300 0.032 0.000 2.067 165 C HA 0.034 4.494 4.460 0.000 0.000 0.397 165 C C -0.995 174.007 174.990 0.021 0.000 1.545 165 C CA -0.886 58.144 59.018 0.020 0.000 1.460 165 C CB -0.775 26.970 27.740 0.009 0.000 2.591 165 C HN 0.879 nan 8.230 nan 0.000 0.585 166 P HA 0.461 nan 4.420 nan 0.000 0.284 166 P C -0.367 176.941 177.300 0.013 0.000 1.253 166 P CA -0.186 62.924 63.100 0.017 0.000 0.800 166 P CB 1.313 33.023 31.700 0.017 0.000 0.961 167 A N 2.932 125.760 122.820 0.013 0.000 2.251 167 A HA 0.535 4.855 4.320 0.000 0.000 0.278 167 A C 0.330 177.919 177.584 0.008 0.000 1.206 167 A CA 0.020 52.063 52.037 0.010 0.000 0.822 167 A CB 0.330 19.336 19.000 0.011 0.000 1.187 167 A HN 0.639 nan 8.150 nan 0.000 0.504 168 K N 0.000 120.404 120.400 0.007 0.000 2.780 168 K HA 0.000 4.320 4.320 0.000 0.000 0.191 168 K CA 0.000 56.291 56.287 0.006 0.000 0.838 168 K CB 0.000 32.503 32.500 0.005 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543