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 1yf0_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFIHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCP 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 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 L N 0.281 121.532 121.223 0.047 0.000 2.515 2 L HA 0.424 4.764 4.340 0.000 0.000 0.223 2 L C 0.835 177.750 176.870 0.074 0.000 1.079 2 L CA -0.076 54.792 54.840 0.047 0.000 0.857 2 L CB -0.032 42.088 42.059 0.102 0.000 1.050 2 L HN 0.705 nan 8.230 nan 0.000 0.476 3 I N 1.665 122.291 120.570 0.094 0.000 2.845 3 I HA -0.189 3.981 4.170 0.000 0.000 0.296 3 I C 1.317 177.470 176.117 0.061 0.000 1.216 3 I CA 0.748 62.104 61.300 0.094 0.000 1.438 3 I CB -0.370 37.675 38.000 0.075 0.000 1.342 3 I HN 0.372 nan 8.210 nan 0.000 0.577 4 N N 2.786 121.527 118.700 0.067 0.000 2.741 4 N HA -0.206 4.534 4.740 0.000 0.000 0.251 4 N C -0.445 175.074 175.510 0.014 0.000 1.112 4 N CA 0.809 53.885 53.050 0.043 0.000 0.750 4 N CB -0.649 37.860 38.487 0.037 0.000 1.119 4 N HN 0.922 nan 8.380 nan 0.000 0.561 5 T N -2.282 112.272 114.554 0.001 0.000 2.950 5 T HA 0.467 4.817 4.350 0.000 0.000 0.288 5 T C -0.174 174.490 174.700 -0.061 0.000 1.035 5 T CA -0.870 61.208 62.100 -0.038 0.000 1.028 5 T CB 2.608 71.438 68.868 -0.063 0.000 1.109 5 T HN 0.257 nan 8.240 nan 0.000 0.514 6 K N 1.718 122.068 120.400 -0.083 0.000 2.172 6 K HA 0.449 4.769 4.320 0.000 0.000 0.276 6 K C 0.684 177.184 176.600 -0.167 0.000 1.013 6 K CA -1.051 55.179 56.287 -0.096 0.000 0.913 6 K CB 0.454 32.909 32.500 -0.074 0.000 1.055 6 K HN 0.727 nan 8.250 nan 0.000 0.461 7 I N 0.444 120.899 120.570 -0.192 0.000 2.993 7 I HA 0.062 4.232 4.170 0.000 0.000 0.286 7 I C -0.369 175.611 176.117 -0.229 0.000 1.215 7 I CA -0.166 60.927 61.300 -0.344 0.000 1.393 7 I CB 0.444 38.262 38.000 -0.304 0.000 1.371 7 I HN 0.450 nan 8.210 nan 0.000 0.602 8 K N 3.498 123.734 120.400 -0.273 0.000 2.123 8 K HA 0.504 4.824 4.320 0.000 0.000 0.248 8 K C -2.405 174.206 176.600 0.018 0.000 0.969 8 K CA -1.615 54.592 56.287 -0.132 0.000 0.882 8 K CB 0.773 33.174 32.500 -0.165 0.000 1.080 8 K HN 0.415 nan 8.250 nan 0.000 0.441 9 P HA -0.034 nan 4.420 nan 0.000 0.267 9 P C -1.006 176.379 177.300 0.142 0.000 1.201 9 P CA 0.260 63.367 63.100 0.012 0.000 0.775 9 P CB 0.225 31.902 31.700 -0.038 0.000 0.854 10 F N -1.589 118.335 119.950 -0.042 0.000 2.741 10 F HA 0.690 5.217 4.527 0.000 0.000 0.311 10 F C -1.477 174.315 175.800 -0.013 0.000 1.149 10 F CA -1.114 56.872 58.000 -0.023 0.000 0.930 10 F CB 1.786 40.782 39.000 -0.006 0.000 1.312 10 F HN 0.081 nan 8.300 nan 0.000 0.450 11 K N 2.522 123.023 120.400 0.167 0.000 2.695 11 K HA 0.465 4.786 4.320 0.000 0.000 0.255 11 K C -2.157 174.519 176.600 0.126 0.000 1.016 11 K CA -0.442 55.866 56.287 0.035 0.000 0.928 11 K CB 1.218 33.702 32.500 -0.027 0.000 1.235 11 K HN 0.944 nan 8.250 nan 0.000 0.467 12 N N 1.264 120.062 118.700 0.164 0.000 2.405 12 N HA 0.317 5.057 4.740 0.000 0.000 0.285 12 N C -1.456 174.046 175.510 -0.013 0.000 1.262 12 N CA -0.846 52.260 53.050 0.093 0.000 0.773 12 N CB 1.507 40.091 38.487 0.162 0.000 1.490 12 N HN 0.310 nan 8.380 nan 0.000 0.486 13 Q N 0.565 120.266 119.800 -0.165 0.000 2.235 13 Q HA 0.780 5.120 4.340 0.000 0.000 0.250 13 Q C -0.868 175.008 176.000 -0.207 0.000 0.909 13 Q CA -0.517 55.052 55.803 -0.390 0.000 0.910 13 Q CB 1.800 29.863 28.738 -1.126 0.000 1.223 13 Q HN 0.717 nan 8.270 nan 0.000 0.432 14 A N 1.862 124.641 122.820 -0.068 0.000 2.566 14 A HA 0.725 5.045 4.320 0.000 0.000 0.292 14 A C -1.779 175.992 177.584 0.311 0.000 1.112 14 A CA -0.660 51.474 52.037 0.162 0.000 0.707 14 A CB 1.318 20.427 19.000 0.182 0.000 1.302 14 A HN 0.576 nan 8.150 nan 0.000 0.409 15 F N 1.040 121.150 119.950 0.268 0.000 2.411 15 F HA 0.674 5.201 4.527 0.000 0.000 0.352 15 F C -0.004 175.860 175.800 0.107 0.000 1.123 15 F CA -0.216 57.980 58.000 0.327 0.000 1.044 15 F CB 1.111 40.334 39.000 0.371 0.000 1.135 15 F HN 0.488 nan 8.300 nan 0.000 0.461 16 K N 5.800 125.839 120.400 -0.602 0.000 2.613 16 K HA 0.251 4.571 4.320 0.000 0.000 0.248 16 K C -0.869 175.322 176.600 -0.681 0.000 0.959 16 K CA -0.592 55.399 56.287 -0.493 0.000 0.855 16 K CB 0.647 33.033 32.500 -0.190 0.000 1.143 16 K HN 0.789 nan 8.250 nan 0.000 0.437 17 N N 3.159 121.453 118.700 -0.678 0.000 2.629 17 N HA -0.231 4.509 4.740 0.000 0.000 0.278 17 N C 0.626 175.834 175.510 -0.503 0.000 1.102 17 N CA 1.566 54.335 53.050 -0.469 0.000 0.759 17 N CB -1.021 37.326 38.487 -0.233 0.000 0.911 17 N HN 1.139 nan 8.380 nan 0.000 0.553 18 G N -0.430 107.969 108.800 -0.669 0.000 2.377 18 G HA2 -0.380 3.580 3.960 0.000 0.000 0.250 18 G HA3 -0.380 3.580 3.960 0.000 0.000 0.250 18 G C 0.048 174.720 174.900 -0.379 0.000 1.039 18 G CA 1.273 46.194 45.100 -0.297 0.000 0.625 18 G HN 0.849 nan 8.290 nan 0.000 0.526 19 E N -0.351 119.543 120.200 -0.510 0.000 2.264 19 E HA 0.745 5.095 4.350 0.000 0.000 0.260 19 E C -1.013 175.472 176.600 -0.192 0.000 0.961 19 E CA -1.339 54.867 56.400 -0.324 0.000 0.834 19 E CB 1.172 30.773 29.700 -0.164 0.000 1.230 19 E HN 0.012 nan 8.360 nan 0.000 0.412 20 F N 1.236 121.181 119.950 -0.010 0.000 2.420 20 F HA 0.456 4.983 4.527 0.000 0.000 0.342 20 F C 0.352 176.151 175.800 -0.000 0.000 1.113 20 F CA -1.423 56.608 58.000 0.053 0.000 1.059 20 F CB 0.855 39.943 39.000 0.146 0.000 1.128 20 F HN 0.460 nan 8.300 nan 0.000 0.475 21 I N -0.784 119.897 120.570 0.185 0.000 3.206 21 I HA 0.705 4.875 4.170 0.000 0.000 0.313 21 I C -1.162 174.977 176.117 0.036 0.000 1.103 21 I CA -1.094 60.258 61.300 0.086 0.000 0.985 21 I CB 2.505 40.542 38.000 0.063 0.000 1.240 21 I HN 0.519 nan 8.210 nan 0.000 0.464 22 E N 2.034 122.249 120.200 0.025 0.000 2.176 22 E HA 0.616 4.966 4.350 0.000 0.000 0.267 22 E C -1.792 174.824 176.600 0.027 0.000 0.893 22 E CA -0.741 55.658 56.400 -0.000 0.000 0.761 22 E CB 2.127 31.814 29.700 -0.021 0.000 1.133 22 E HN 0.567 nan 8.360 nan 0.000 0.409 23 V N 3.496 123.443 119.914 0.055 0.000 2.581 23 V HA 0.606 4.726 4.120 0.000 0.000 0.303 23 V C 0.201 176.225 176.094 -0.116 0.000 1.041 23 V CA -0.407 61.935 62.300 0.069 0.000 0.907 23 V CB 1.474 33.432 31.823 0.225 0.000 0.994 23 V HN 0.927 nan 8.190 nan 0.000 0.442 24 T N -0.822 113.506 114.554 -0.377 0.000 2.841 24 T HA 0.364 4.714 4.350 0.000 0.000 0.296 24 T C 0.696 174.789 174.700 -1.012 0.000 1.166 24 T CA -0.204 61.372 62.100 -0.873 0.000 1.007 24 T CB 1.970 70.575 68.868 -0.439 0.000 1.253 24 T HN 0.679 nan 8.240 nan 0.000 0.511 25 E N 0.831 120.364 120.200 -1.111 0.000 2.333 25 E HA -0.168 4.182 4.350 0.000 0.000 0.198 25 E C 1.366 177.859 176.600 -0.178 0.000 1.007 25 E CA 1.104 57.250 56.400 -0.423 0.000 0.845 25 E CB -0.303 29.289 29.700 -0.180 0.000 0.766 25 E HN 0.575 nan 8.360 nan 0.000 0.507 26 K N 1.344 121.617 120.400 -0.212 0.000 2.063 26 K HA -0.123 4.197 4.320 0.000 0.000 0.208 26 K C 1.692 178.267 176.600 -0.042 0.000 1.048 26 K CA 1.784 58.008 56.287 -0.104 0.000 0.928 26 K CB -0.254 32.183 32.500 -0.105 0.000 0.713 26 K HN 0.207 nan 8.250 nan 0.000 0.442 27 D N -0.873 119.506 120.400 -0.036 0.000 2.264 27 D HA -0.111 4.529 4.640 0.000 0.000 0.208 27 D C 1.455 177.830 176.300 0.124 0.000 0.966 27 D CA 1.690 55.725 54.000 0.057 0.000 0.864 27 D CB -0.014 40.847 40.800 0.101 0.000 0.933 27 D HN 0.467 nan 8.370 nan 0.000 0.499 28 T N -1.667 112.960 114.554 0.121 0.000 3.057 28 T HA 0.005 4.355 4.350 0.000 0.000 0.254 28 T C 0.769 175.537 174.700 0.114 0.000 1.094 28 T CA -0.183 62.030 62.100 0.188 0.000 1.088 28 T CB 0.032 69.074 68.868 0.290 0.000 0.934 28 T HN 0.036 nan 8.240 nan 0.000 0.497 29 E N 1.367 121.602 120.200 0.058 0.000 2.376 29 E HA 0.407 4.758 4.350 0.000 0.000 0.266 29 E C 1.170 177.778 176.600 0.014 0.000 1.009 29 E CA 0.324 56.734 56.400 0.018 0.000 0.902 29 E CB 0.336 30.033 29.700 -0.004 0.000 0.972 29 E HN 0.474 nan 8.360 nan 0.000 0.439 30 G N 3.102 111.892 108.800 -0.016 0.000 2.205 30 G HA2 -0.288 3.672 3.960 0.000 0.000 0.261 30 G HA3 -0.288 3.672 3.960 0.000 0.000 0.261 30 G C 0.311 175.210 174.900 -0.002 0.000 0.980 30 G CA 0.041 45.131 45.100 -0.016 0.000 0.632 30 G HN 0.460 nan 8.290 nan 0.000 0.533 31 R N -1.474 119.034 120.500 0.014 0.000 2.919 31 R HA 0.578 4.918 4.340 0.000 0.000 0.260 31 R C -0.948 175.372 176.300 0.033 0.000 1.067 31 R CA -0.866 55.280 56.100 0.076 0.000 1.003 31 R CB 0.997 31.385 30.300 0.147 0.000 1.192 31 R HN 0.111 nan 8.270 nan 0.000 0.488 32 W N 0.422 121.791 121.300 0.115 0.000 2.417 32 W HA 0.322 4.982 4.660 0.000 0.000 0.317 32 W C -0.164 176.454 176.519 0.165 0.000 1.121 32 W CA 0.174 57.599 57.345 0.132 0.000 1.208 32 W CB 1.625 31.144 29.460 0.098 0.000 1.253 32 W HN 0.325 nan 8.180 nan 0.000 0.533 33 S N 1.519 117.480 115.700 0.435 0.000 2.548 33 S HA 0.689 5.159 4.470 0.000 0.000 0.286 33 S C -1.228 173.598 174.600 0.377 0.000 1.098 33 S CA -0.903 57.527 58.200 0.383 0.000 0.930 33 S CB 1.893 65.361 63.200 0.446 0.000 1.070 33 S HN 0.133 nan 8.310 nan 0.000 0.480 34 V N 2.891 122.929 119.914 0.207 0.000 2.376 34 V HA 0.463 4.583 4.120 0.000 0.000 0.287 34 V C -1.486 174.651 176.094 0.071 0.000 1.015 34 V CA -0.489 61.936 62.300 0.208 0.000 0.834 34 V CB 0.635 32.526 31.823 0.112 0.000 1.001 34 V HN 0.813 nan 8.190 nan 0.000 0.428 35 F N 5.059 125.126 119.950 0.195 0.000 2.385 35 F HA 0.490 5.017 4.527 0.000 0.000 0.360 35 F C -0.199 175.663 175.800 0.103 0.000 1.122 35 F CA -0.599 57.404 58.000 0.005 0.000 1.090 35 F CB 1.220 40.040 39.000 -0.299 0.000 1.150 35 F HN 0.441 nan 8.300 nan 0.000 0.472 36 F N 5.536 125.461 119.950 -0.042 0.000 2.311 36 F HA 0.508 5.035 4.527 0.000 0.000 0.371 36 F C -1.071 174.767 175.800 0.063 0.000 1.083 36 F CA -0.972 57.062 58.000 0.057 0.000 1.113 36 F CB 0.059 39.047 39.000 -0.021 0.000 1.349 36 F HN 0.183 nan 8.300 nan 0.000 0.470 37 F N 5.355 125.303 119.950 -0.003 0.000 2.375 37 F HA 0.441 4.968 4.527 0.000 0.000 0.333 37 F C -0.344 175.469 175.800 0.020 0.000 1.104 37 F CA -0.403 57.602 58.000 0.008 0.000 1.149 37 F CB 0.807 39.785 39.000 -0.037 0.000 1.190 37 F HN 0.426 nan 8.300 nan 0.000 0.533 38 Y N 0.629 121.063 120.300 0.224 0.000 2.625 38 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 38 Y C -2.553 173.440 175.900 0.155 0.000 1.123 38 Y CA -2.546 55.651 58.100 0.161 0.000 1.046 38 Y CB 0.725 39.337 38.460 0.253 0.000 1.299 38 Y HN 0.228 nan 8.280 nan 0.000 0.464 39 P HA 0.111 nan 4.420 nan 0.000 0.214 39 P C -0.065 177.261 177.300 0.042 0.000 1.162 39 P CA 1.954 65.103 63.100 0.082 0.000 0.874 39 P CB 0.365 32.120 31.700 0.091 0.000 0.784 40 A N -1.004 121.920 122.820 0.174 0.000 2.594 40 A HA 0.470 4.790 4.320 0.000 0.000 0.296 40 A C -1.628 175.916 177.584 -0.068 0.000 1.061 40 A CA -0.631 51.437 52.037 0.051 0.000 0.689 40 A CB 0.488 19.466 19.000 -0.036 0.000 1.280 40 A HN -0.134 nan 8.150 nan 0.000 0.406 41 D N -0.053 120.162 120.400 -0.308 0.000 2.329 41 D HA 0.585 5.225 4.640 0.000 0.000 0.246 41 D C 0.070 175.871 176.300 -0.832 0.000 1.111 41 D CA 0.368 53.652 54.000 -1.193 0.000 0.941 41 D CB -0.055 40.260 40.800 -0.808 0.000 1.169 41 D HN 0.515 nan 8.370 nan 0.000 0.441 42 F N -1.136 118.033 119.950 -1.302 0.000 3.027 42 F HA -0.247 4.280 4.527 0.000 0.000 0.276 42 F C 0.616 176.235 175.800 -0.301 0.000 0.967 42 F CA 0.486 58.203 58.000 -0.473 0.000 0.929 42 F CB -1.969 36.844 39.000 -0.312 0.000 0.873 42 F HN 0.234 nan 8.300 nan 0.000 0.787 43 T N -3.653 110.825 114.554 -0.126 0.000 2.940 43 T HA 0.613 4.963 4.350 0.000 0.000 0.288 43 T C 0.474 175.145 174.700 -0.049 0.000 1.033 43 T CA -0.889 61.066 62.100 -0.241 0.000 1.033 43 T CB 1.137 69.909 68.868 -0.160 0.000 1.079 43 T HN -0.046 nan 8.240 nan 0.000 0.496 44 F N 0.708 120.717 119.950 0.100 0.000 2.772 44 F HA 0.247 4.774 4.527 0.000 0.000 0.302 44 F C 0.725 176.581 175.800 0.094 0.000 1.225 44 F CA -1.034 57.023 58.000 0.096 0.000 1.429 44 F CB -1.341 37.703 39.000 0.073 0.000 1.104 44 F HN 0.238 nan 8.300 nan 0.000 0.550 45 V N -0.408 119.633 119.914 0.211 0.000 2.686 45 V HA 0.087 4.207 4.120 0.000 0.000 0.295 45 V C 0.379 176.576 176.094 0.172 0.000 1.057 45 V CA -1.347 61.055 62.300 0.171 0.000 1.012 45 V CB 1.263 33.169 31.823 0.139 0.000 1.006 45 V HN 0.146 nan 8.190 nan 0.000 0.477 46 C N 6.114 125.494 119.300 0.133 0.000 2.624 46 C HA 0.198 4.658 4.460 0.000 0.000 0.397 46 C C -0.814 174.232 174.990 0.093 0.000 1.331 46 C CA -0.617 58.463 59.018 0.103 0.000 1.716 46 C CB -0.459 27.325 27.740 0.073 0.000 2.452 46 C HN 0.748 nan 8.230 nan 0.000 0.586 47 P HA -0.028 nan 4.420 nan 0.000 0.250 47 P C 1.359 178.635 177.300 -0.040 0.000 1.239 47 P CA 0.823 63.928 63.100 0.009 0.000 0.756 47 P CB -0.173 31.455 31.700 -0.120 0.000 1.013 48 T N -0.375 114.179 114.554 -0.000 0.000 2.649 48 T HA -0.262 4.088 4.350 0.000 0.000 0.268 48 T C 1.539 176.239 174.700 0.001 0.000 1.036 48 T CA 1.556 63.654 62.100 -0.003 0.000 1.157 48 T CB -0.543 68.340 68.868 0.025 0.000 0.861 48 T HN 0.414 nan 8.240 nan 0.000 0.445 49 E N 0.678 120.909 120.200 0.052 0.000 2.058 49 E HA -0.108 4.242 4.350 0.000 0.000 0.194 49 E C 2.330 178.877 176.600 -0.088 0.000 0.997 49 E CA 1.093 57.551 56.400 0.097 0.000 0.801 49 E CB -0.377 29.518 29.700 0.324 0.000 0.746 49 E HN 0.442 nan 8.360 nan 0.000 0.450 50 L N 0.261 121.397 121.223 -0.145 0.000 2.046 50 L HA -0.116 4.224 4.340 0.000 0.000 0.208 50 L C 2.608 179.365 176.870 -0.188 0.000 1.077 50 L CA 1.187 55.860 54.840 -0.279 0.000 0.747 50 L CB -0.662 41.233 42.059 -0.275 0.000 0.896 50 L HN 0.244 nan 8.230 nan 0.000 0.432 51 G N -0.540 108.162 108.800 -0.164 0.000 2.422 51 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 51 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 51 G C 1.142 176.003 174.900 -0.065 0.000 1.146 51 G CA 0.769 45.788 45.100 -0.134 0.000 0.769 51 G HN 0.291 nan 8.290 nan 0.000 0.547 52 D N 0.138 120.515 120.400 -0.039 0.000 2.178 52 D HA -0.069 4.571 4.640 0.000 0.000 0.201 52 D C 2.695 179.050 176.300 0.091 0.000 0.980 52 D CA 0.481 54.504 54.000 0.038 0.000 0.842 52 D CB -0.173 40.656 40.800 0.047 0.000 0.948 52 D HN 0.217 nan 8.370 nan 0.000 0.472 53 V N 1.203 121.093 119.914 -0.039 0.000 2.453 53 V HA -0.167 3.953 4.120 0.000 0.000 0.247 53 V C 2.502 178.669 176.094 0.121 0.000 1.048 53 V CA 1.472 63.742 62.300 -0.050 0.000 1.049 53 V CB -0.618 30.977 31.823 -0.381 0.000 0.672 53 V HN 0.157 nan 8.190 nan 0.000 0.457 54 A N 0.263 123.159 122.820 0.127 0.000 1.892 54 A HA -0.295 4.025 4.320 0.000 0.000 0.218 54 A C 1.947 179.596 177.584 0.108 0.000 1.188 54 A CA 2.220 54.328 52.037 0.118 0.000 0.631 54 A CB -0.735 18.227 19.000 -0.063 0.000 0.822 54 A HN 0.540 nan 8.150 nan 0.000 0.447 55 D N -0.985 119.442 120.400 0.046 0.000 2.221 55 D HA -0.133 4.507 4.640 0.000 0.000 0.204 55 D C 1.192 177.418 176.300 -0.124 0.000 0.982 55 D CA 1.532 55.504 54.000 -0.047 0.000 0.857 55 D CB -0.383 40.361 40.800 -0.093 0.000 0.934 55 D HN 0.734 nan 8.370 nan 0.000 0.475 56 H N -1.855 117.244 119.070 0.049 0.000 2.586 56 H HA 0.089 4.646 4.556 0.000 0.000 0.273 56 H C 1.145 176.524 175.328 0.086 0.000 0.997 56 H CA -0.225 55.849 56.048 0.042 0.000 1.177 56 H CB 0.124 29.896 29.762 0.017 0.000 1.471 56 H HN 0.037 nan 8.280 nan 0.000 0.538 57 Y N 1.892 122.238 120.300 0.076 0.000 2.128 57 Y HA -0.269 4.282 4.550 0.000 0.000 0.284 57 Y C 2.350 178.264 175.900 0.023 0.000 1.154 57 Y CA 2.020 60.155 58.100 0.058 0.000 1.149 57 Y CB -0.073 38.456 38.460 0.115 0.000 0.976 57 Y HN 0.278 nan 8.280 nan 0.000 0.505 58 E N -0.110 120.055 120.200 -0.059 0.000 2.058 58 E HA -0.302 4.048 4.350 0.000 0.000 0.194 58 E C 2.230 178.747 176.600 -0.139 0.000 0.997 58 E CA 1.587 57.891 56.400 -0.160 0.000 0.801 58 E CB -0.273 29.378 29.700 -0.081 0.000 0.746 58 E HN 0.687 nan 8.360 nan 0.000 0.450 59 E N 0.073 120.234 120.200 -0.064 0.000 2.150 59 E HA -0.161 4.189 4.350 0.000 0.000 0.193 59 E C 2.264 178.833 176.600 -0.051 0.000 0.985 59 E CA 0.440 56.816 56.400 -0.041 0.000 0.814 59 E CB 0.046 29.753 29.700 0.011 0.000 0.752 59 E HN 0.296 nan 8.360 nan 0.000 0.466 60 L N 0.642 121.838 121.223 -0.045 0.000 2.027 60 L HA -0.210 4.130 4.340 0.000 0.000 0.206 60 L C 2.793 179.590 176.870 -0.121 0.000 1.074 60 L CA 0.992 55.803 54.840 -0.048 0.000 0.745 60 L CB -0.390 41.689 42.059 0.034 0.000 0.898 60 L HN 0.163 nan 8.230 nan 0.000 0.433 61 Q N 0.123 119.757 119.800 -0.276 0.000 2.124 61 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 61 Q C 2.156 178.066 176.000 -0.150 0.000 0.977 61 Q CA 1.467 57.098 55.803 -0.287 0.000 0.850 61 Q CB -0.262 28.186 28.738 -0.483 0.000 0.901 61 Q HN 0.428 nan 8.270 nan 0.000 0.429 62 K N 0.561 120.882 120.400 -0.132 0.000 2.152 62 K HA -0.091 4.229 4.320 0.000 0.000 0.206 62 K C 1.667 178.233 176.600 -0.057 0.000 1.048 62 K CA 0.752 56.990 56.287 -0.081 0.000 0.933 62 K CB 0.027 32.485 32.500 -0.070 0.000 0.721 62 K HN 0.160 nan 8.250 nan 0.000 0.447 63 L N -0.043 121.143 121.223 -0.061 0.000 2.611 63 L HA 0.169 4.509 4.340 0.000 0.000 0.229 63 L C 0.695 177.545 176.870 -0.034 0.000 1.137 63 L CA 0.304 55.108 54.840 -0.059 0.000 0.901 63 L CB 0.340 42.345 42.059 -0.090 0.000 1.098 63 L HN 0.484 nan 8.230 nan 0.000 0.456 64 G N 0.768 109.567 108.800 -0.003 0.000 2.212 64 G HA2 -0.216 3.744 3.960 0.000 0.000 0.255 64 G HA3 -0.216 3.744 3.960 0.000 0.000 0.255 64 G C -0.218 174.767 174.900 0.142 0.000 1.062 64 G CA -0.041 45.102 45.100 0.072 0.000 0.815 64 G HN 0.115 nan 8.290 nan 0.000 0.497 65 V N 1.056 121.018 119.914 0.079 0.000 2.407 65 V HA 0.407 4.527 4.120 0.000 0.000 0.291 65 V C -0.179 175.972 176.094 0.095 0.000 1.018 65 V CA -1.180 61.203 62.300 0.138 0.000 0.842 65 V CB 1.663 33.533 31.823 0.077 0.000 0.996 65 V HN 0.306 nan 8.190 nan 0.000 0.426 66 D N 2.886 123.354 120.400 0.113 0.000 2.329 66 D HA 0.556 5.196 4.640 0.000 0.000 0.246 66 D C -0.465 175.748 176.300 -0.144 0.000 1.111 66 D CA -0.051 53.943 54.000 -0.011 0.000 0.941 66 D CB 2.529 43.296 40.800 -0.054 0.000 1.169 66 D HN 0.259 nan 8.370 nan 0.000 0.441 67 V N 1.641 121.321 119.914 -0.390 0.000 2.638 67 V HA 0.314 4.434 4.120 0.000 0.000 0.306 67 V C -1.318 174.256 176.094 -0.866 0.000 1.052 67 V CA -0.739 61.229 62.300 -0.553 0.000 0.885 67 V CB 1.443 32.870 31.823 -0.660 0.000 0.999 67 V HN 0.391 nan 8.190 nan 0.000 0.424 68 Y N 2.048 122.073 120.300 -0.459 0.000 2.329 68 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 68 Y C 0.480 176.208 175.900 -0.287 0.000 0.992 68 Y CA -0.713 57.168 58.100 -0.366 0.000 1.151 68 Y CB 2.096 40.244 38.460 -0.520 0.000 1.150 68 Y HN 0.644 nan 8.280 nan 0.000 0.450 69 S N 2.141 117.853 115.700 0.020 0.000 2.586 69 S HA 0.836 5.306 4.470 0.000 0.000 0.274 69 S C -0.718 173.934 174.600 0.086 0.000 1.281 69 S CA -0.483 57.827 58.200 0.183 0.000 1.035 69 S CB 1.203 64.630 63.200 0.379 0.000 0.962 69 S HN 0.380 nan 8.310 nan 0.000 0.512 70 V N 2.089 121.976 119.914 -0.044 0.000 2.760 70 V HA 0.844 4.964 4.120 0.000 0.000 0.309 70 V C -0.207 175.683 176.094 -0.341 0.000 1.077 70 V CA -0.522 61.622 62.300 -0.261 0.000 0.910 70 V CB 1.599 32.959 31.823 -0.771 0.000 1.008 70 V HN 1.150 nan 8.190 nan 0.000 0.424 71 S N 1.539 117.127 115.700 -0.187 0.000 2.579 71 S HA 0.449 4.919 4.470 0.000 0.000 0.272 71 S C 0.563 175.154 174.600 -0.013 0.000 1.141 71 S CA 0.216 58.259 58.200 -0.261 0.000 0.843 71 S CB 2.204 65.129 63.200 -0.458 0.000 1.122 71 S HN 1.067 nan 8.310 nan 0.000 0.468 72 T N -0.246 114.290 114.554 -0.029 0.000 3.215 72 T HA 0.193 4.543 4.350 0.000 0.000 0.254 72 T C 0.125 174.818 174.700 -0.012 0.000 1.149 72 T CA 0.066 62.170 62.100 0.006 0.000 1.042 72 T CB -0.620 68.250 68.868 0.003 0.000 0.966 72 T HN 0.554 nan 8.240 nan 0.000 0.534 73 D N 3.161 123.534 120.400 -0.045 0.000 2.344 73 D HA 0.221 4.861 4.640 0.000 0.000 0.244 73 D C 0.857 177.069 176.300 -0.146 0.000 1.134 73 D CA 0.120 54.050 54.000 -0.117 0.000 0.930 73 D CB 1.413 42.088 40.800 -0.208 0.000 1.175 73 D HN 0.432 nan 8.370 nan 0.000 0.437 74 T N -1.489 113.001 114.554 -0.106 0.000 2.788 74 T HA 0.017 4.367 4.350 0.000 0.000 0.287 74 T C 1.531 176.126 174.700 -0.175 0.000 1.007 74 T CA -0.406 61.680 62.100 -0.023 0.000 1.005 74 T CB 0.576 69.510 68.868 0.110 0.000 1.012 74 T HN 0.444 nan 8.240 nan 0.000 0.530 75 H N 0.057 118.955 119.070 -0.286 0.000 2.521 75 H HA 0.013 4.569 4.556 0.000 0.000 0.286 75 H C 1.494 176.687 175.328 -0.226 0.000 1.034 75 H CA 0.777 56.683 56.048 -0.236 0.000 1.278 75 H CB -0.879 28.612 29.762 -0.450 0.000 1.386 75 H HN 0.671 nan 8.280 nan 0.000 0.567 76 F N 1.209 120.831 119.950 -0.547 0.000 2.146 76 F HA -0.087 4.440 4.527 0.000 0.000 0.298 76 F C 2.474 178.264 175.800 -0.017 0.000 1.096 76 F CA 0.360 58.242 58.000 -0.197 0.000 1.275 76 F CB -0.100 38.771 39.000 -0.216 0.000 1.008 76 F HN 0.069 nan 8.300 nan 0.000 0.480 77 I N -0.253 120.378 120.570 0.101 0.000 2.361 77 I HA -0.264 3.906 4.170 0.000 0.000 0.251 77 I C 2.331 178.585 176.117 0.227 0.000 1.133 77 I CA 1.563 62.944 61.300 0.136 0.000 1.413 77 I CB -1.465 36.535 38.000 -0.001 0.000 1.073 77 I HN 0.244 nan 8.210 nan 0.000 0.424 78 H N 0.864 120.065 119.070 0.220 0.000 2.389 78 H HA -0.101 4.455 4.556 0.000 0.000 0.299 78 H C 2.195 177.471 175.328 -0.086 0.000 1.081 78 H CA 1.181 57.361 56.048 0.220 0.000 1.345 78 H CB -0.112 29.820 29.762 0.283 0.000 1.393 78 H HN 0.342 nan 8.280 nan 0.000 0.520 79 K N 0.884 121.175 120.400 -0.183 0.000 1.991 79 K HA -0.127 4.193 4.320 0.000 0.000 0.212 79 K C 2.358 178.823 176.600 -0.226 0.000 1.049 79 K CA 1.298 57.107 56.287 -0.797 0.000 0.932 79 K CB -0.064 32.307 32.500 -0.215 0.000 0.717 79 K HN 0.158 nan 8.250 nan 0.000 0.441 80 A N 0.748 123.631 122.820 0.105 0.000 1.865 80 A HA -0.220 4.100 4.320 0.000 0.000 0.217 80 A C 1.945 179.783 177.584 0.422 0.000 1.191 80 A CA 1.681 53.888 52.037 0.283 0.000 0.623 80 A CB -1.291 17.929 19.000 0.367 0.000 0.826 80 A HN 0.744 nan 8.150 nan 0.000 0.444 81 W N 0.138 121.522 121.300 0.140 0.000 2.392 81 W HA -0.154 4.506 4.660 0.000 0.000 0.279 81 W C 2.192 178.598 176.519 -0.188 0.000 1.225 81 W CA 1.548 58.661 57.345 -0.386 0.000 1.233 81 W CB -0.514 28.530 29.460 -0.693 0.000 1.122 81 W HN 0.649 nan 8.180 nan 0.000 0.561 82 H N -0.489 118.516 119.070 -0.108 0.000 2.395 82 H HA -0.051 4.505 4.556 0.000 0.000 0.299 82 H C 1.543 176.789 175.328 -0.136 0.000 1.070 82 H CA 1.828 57.750 56.048 -0.210 0.000 1.356 82 H CB -0.375 29.265 29.762 -0.203 0.000 1.401 82 H HN 0.129 nan 8.280 nan 0.000 0.524 83 S N -0.415 115.327 115.700 0.071 0.000 2.602 83 S HA 0.157 4.627 4.470 0.000 0.000 0.246 83 S C 1.231 175.860 174.600 0.048 0.000 1.009 83 S CA 0.190 58.431 58.200 0.068 0.000 1.052 83 S CB 0.233 63.499 63.200 0.110 0.000 0.778 83 S HN 0.290 nan 8.310 nan 0.000 0.455 84 S N 0.386 116.090 115.700 0.006 0.000 2.918 84 S HA 0.323 4.793 4.470 0.000 0.000 0.264 84 S C 0.377 174.963 174.600 -0.023 0.000 1.078 84 S CA 0.198 58.443 58.200 0.074 0.000 0.918 84 S CB 0.311 63.684 63.200 0.288 0.000 0.882 84 S HN 0.485 nan 8.310 nan 0.000 0.466 85 S N 1.171 116.750 115.700 -0.201 0.000 2.462 85 S HA 0.434 4.904 4.470 0.000 0.000 0.294 85 S C 0.591 175.017 174.600 -0.292 0.000 1.144 85 S CA -0.326 57.712 58.200 -0.271 0.000 1.088 85 S CB 1.529 64.411 63.200 -0.529 0.000 1.009 85 S HN 0.485 nan 8.310 nan 0.000 0.484 86 E N 2.951 123.033 120.200 -0.197 0.000 2.110 86 E HA -0.117 4.233 4.350 0.000 0.000 0.193 86 E C 1.272 177.729 176.600 -0.239 0.000 0.988 86 E CA 1.807 58.097 56.400 -0.184 0.000 0.804 86 E CB -0.064 29.567 29.700 -0.115 0.000 0.745 86 E HN 0.808 nan 8.360 nan 0.000 0.458 87 T N 0.366 114.761 114.554 -0.266 0.000 2.851 87 T HA -0.068 4.282 4.350 0.000 0.000 0.262 87 T C 1.624 176.080 174.700 -0.407 0.000 1.043 87 T CA 0.788 62.717 62.100 -0.285 0.000 1.140 87 T CB -0.067 68.654 68.868 -0.245 0.000 0.872 87 T HN 0.082 nan 8.240 nan 0.000 0.446 88 I N 1.765 121.985 120.570 -0.585 0.000 2.614 88 I HA 0.041 4.211 4.170 0.000 0.000 0.258 88 I C 2.496 178.167 176.117 -0.743 0.000 1.189 88 I CA 0.111 60.974 61.300 -0.728 0.000 1.462 88 I CB -0.703 36.622 38.000 -1.125 0.000 1.092 88 I HN 0.160 nan 8.210 nan 0.000 0.442 89 A N 0.126 122.510 122.820 -0.726 0.000 2.121 89 A HA -0.153 4.167 4.320 0.000 0.000 0.218 89 A C 2.104 179.401 177.584 -0.478 0.000 1.154 89 A CA 1.025 52.548 52.037 -0.857 0.000 0.679 89 A CB -0.525 18.193 19.000 -0.470 0.000 0.795 89 A HN 0.423 nan 8.150 nan 0.000 0.458 90 K N -0.392 119.796 120.400 -0.354 0.000 2.486 90 K HA 0.156 4.476 4.320 0.000 0.000 0.194 90 K C -0.251 176.212 176.600 -0.229 0.000 1.033 90 K CA 0.203 56.357 56.287 -0.222 0.000 1.004 90 K CB -0.035 32.352 32.500 -0.189 0.000 0.798 90 K HN 0.464 nan 8.250 nan 0.000 0.495 91 I N 2.540 122.924 120.570 -0.310 0.000 2.396 91 I HA -0.015 4.155 4.170 0.000 0.000 0.289 91 I C 1.051 176.951 176.117 -0.361 0.000 1.056 91 I CA 0.044 61.033 61.300 -0.518 0.000 1.365 91 I CB 0.816 38.400 38.000 -0.695 0.000 1.407 91 I HN -0.043 nan 8.210 nan 0.000 0.509 92 K N 5.786 125.887 120.400 -0.498 0.000 2.358 92 K HA 0.118 4.438 4.320 0.000 0.000 0.200 92 K C -0.226 176.142 176.600 -0.386 0.000 1.030 92 K CA 0.126 56.251 56.287 -0.269 0.000 1.097 92 K CB 0.190 32.707 32.500 0.028 0.000 0.862 92 K HN 0.544 nan 8.250 nan 0.000 0.534 93 Y N 0.112 120.048 120.300 -0.607 0.000 2.374 93 Y HA 0.651 5.201 4.550 0.000 0.000 0.322 93 Y C 0.330 176.032 175.900 -0.331 0.000 1.275 93 Y CA -2.272 55.440 58.100 -0.647 0.000 1.307 93 Y CB 0.137 37.975 38.460 -1.036 0.000 1.282 93 Y HN -0.081 nan 8.280 nan 0.000 0.509 94 A N 2.964 125.779 122.820 -0.008 0.000 2.498 94 A HA 0.374 4.694 4.320 0.000 0.000 0.239 94 A C -0.276 177.414 177.584 0.177 0.000 1.068 94 A CA -0.282 51.793 52.037 0.063 0.000 0.766 94 A CB -0.453 18.620 19.000 0.122 0.000 1.003 94 A HN 0.833 nan 8.150 nan 0.000 0.497 95 M N 3.750 123.450 119.600 0.166 0.000 2.065 95 M HA 0.298 4.779 4.480 0.000 0.000 0.332 95 M C -0.797 175.582 176.300 0.131 0.000 0.988 95 M CA 0.133 55.496 55.300 0.104 0.000 0.944 95 M CB 0.552 33.173 32.600 0.036 0.000 1.357 95 M HN 0.565 nan 8.290 nan 0.000 0.388 96 I N 1.750 122.404 120.570 0.140 0.000 2.588 96 I HA 0.219 4.389 4.170 0.000 0.000 0.283 96 I C 1.000 177.279 176.117 0.270 0.000 1.119 96 I CA 0.005 61.411 61.300 0.177 0.000 1.419 96 I CB 0.857 38.923 38.000 0.110 0.000 1.394 96 I HN 0.635 nan 8.210 nan 0.000 0.562 97 G N 3.351 112.320 108.800 0.282 0.000 2.368 97 G HA2 0.376 4.336 3.960 0.000 0.000 0.320 97 G HA3 0.376 4.336 3.960 0.000 0.000 0.320 97 G C -1.010 173.967 174.900 0.128 0.000 1.158 97 G CA -0.170 45.089 45.100 0.264 0.000 0.912 97 G HN 0.655 nan 8.290 nan 0.000 0.456 98 D N 2.454 122.916 120.400 0.105 0.000 2.502 98 D HA 0.316 4.956 4.640 0.000 0.000 0.301 98 D C -1.308 175.028 176.300 0.059 0.000 1.202 98 D CA -1.767 52.280 54.000 0.078 0.000 0.878 98 D CB 1.715 42.569 40.800 0.090 0.000 1.062 98 D HN 0.180 nan 8.370 nan 0.000 0.499 99 P HA -0.045 nan 4.420 nan 0.000 0.236 99 P C 1.054 178.375 177.300 0.036 0.000 1.177 99 P CA 0.676 63.800 63.100 0.040 0.000 0.773 99 P CB 0.192 31.921 31.700 0.048 0.000 0.878 100 T N -5.250 109.328 114.554 0.040 0.000 3.067 100 T HA 0.282 4.632 4.350 0.000 0.000 0.257 100 T C 1.715 176.433 174.700 0.030 0.000 1.105 100 T CA 0.815 62.935 62.100 0.033 0.000 1.104 100 T CB -0.866 68.022 68.868 0.034 0.000 0.925 100 T HN 0.194 nan 8.240 nan 0.000 0.498 101 G N 0.988 109.811 108.800 0.039 0.000 2.205 101 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 101 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 101 G C 1.276 176.199 174.900 0.039 0.000 0.980 101 G CA 0.459 45.582 45.100 0.037 0.000 0.632 101 G HN 1.042 nan 8.290 nan 0.000 0.533 102 A N 0.297 123.142 122.820 0.041 0.000 1.865 102 A HA 0.110 4.430 4.320 0.000 0.000 0.217 102 A C 2.406 180.018 177.584 0.047 0.000 1.191 102 A CA 2.058 54.117 52.037 0.037 0.000 0.623 102 A CB -0.468 18.559 19.000 0.046 0.000 0.826 102 A HN 1.055 nan 8.150 nan 0.000 0.444 103 L N -0.503 120.765 121.223 0.075 0.000 2.012 103 L HA -0.192 4.148 4.340 0.000 0.000 0.210 103 L C 2.627 179.608 176.870 0.186 0.000 1.073 103 L CA 2.418 57.301 54.840 0.073 0.000 0.748 103 L CB -0.791 41.276 42.059 0.013 0.000 0.891 103 L HN 0.446 nan 8.230 nan 0.000 0.431 104 T N -0.555 114.116 114.554 0.196 0.000 2.788 104 T HA -0.202 4.148 4.350 0.000 0.000 0.268 104 T C 1.904 176.565 174.700 -0.064 0.000 1.044 104 T CA 1.284 63.434 62.100 0.084 0.000 1.139 104 T CB -0.173 68.741 68.868 0.077 0.000 0.867 104 T HN 0.378 nan 8.240 nan 0.000 0.454 105 R N 0.924 121.408 120.500 -0.025 0.000 2.115 105 R HA 0.057 4.397 4.340 0.000 0.000 0.226 105 R C 2.271 178.516 176.300 -0.092 0.000 1.100 105 R CA 0.786 56.852 56.100 -0.057 0.000 0.980 105 R CB -0.220 30.058 30.300 -0.037 0.000 0.875 105 R HN 0.301 nan 8.270 nan 0.000 0.445 106 N N 0.413 119.055 118.700 -0.097 0.000 2.205 106 N HA -0.153 4.587 4.740 0.000 0.000 0.186 106 N C 0.806 176.070 175.510 -0.411 0.000 1.015 106 N CA 1.298 54.210 53.050 -0.230 0.000 0.862 106 N CB -0.117 38.210 38.487 -0.265 0.000 0.986 106 N HN 0.156 nan 8.380 nan 0.000 0.429 107 F N 0.305 120.022 119.950 -0.388 0.000 2.660 107 F HA 0.103 4.630 4.527 0.000 0.000 0.302 107 F C 0.368 175.956 175.800 -0.354 0.000 1.103 107 F CA -0.552 57.106 58.000 -0.570 0.000 1.340 107 F CB -0.119 38.258 39.000 -1.039 0.000 1.048 107 F HN -0.115 nan 8.300 nan 0.000 0.551 108 D N 1.652 121.985 120.400 -0.111 0.000 2.697 108 D HA -0.323 4.317 4.640 0.000 0.000 0.235 108 D C 0.349 176.616 176.300 -0.055 0.000 1.167 108 D CA 0.730 54.689 54.000 -0.067 0.000 0.656 108 D CB -1.187 39.588 40.800 -0.041 0.000 1.025 108 D HN 0.470 nan 8.370 nan 0.000 0.419 109 N N 0.006 118.628 118.700 -0.130 0.000 2.365 109 N HA 0.093 4.833 4.740 0.000 0.000 0.257 109 N C -0.270 175.152 175.510 -0.147 0.000 1.287 109 N CA -0.578 52.370 53.050 -0.169 0.000 0.882 109 N CB 0.131 38.380 38.487 -0.397 0.000 1.250 109 N HN 0.210 nan 8.380 nan 0.000 0.507 110 M N 1.464 121.010 119.600 -0.091 0.000 2.277 110 M HA 0.291 4.771 4.480 0.000 0.000 0.350 110 M C -0.338 175.939 176.300 -0.038 0.000 1.180 110 M CA -0.108 55.158 55.300 -0.057 0.000 1.103 110 M CB 0.706 33.282 32.600 -0.040 0.000 1.577 110 M HN -0.106 nan 8.290 nan 0.000 0.459 111 R N 3.678 124.162 120.500 -0.027 0.000 2.593 111 R HA 0.141 4.481 4.340 0.000 0.000 0.282 111 R C 0.384 176.675 176.300 -0.015 0.000 1.300 111 R CA -0.411 55.678 56.100 -0.019 0.000 1.221 111 R CB 0.174 30.467 30.300 -0.012 0.000 1.157 111 R HN 0.699 nan 8.270 nan 0.000 0.555 112 E N 1.291 121.482 120.200 -0.016 0.000 2.273 112 E HA -0.219 4.131 4.350 0.000 0.000 0.198 112 E C 0.446 177.040 176.600 -0.010 0.000 1.002 112 E CA 1.283 57.675 56.400 -0.013 0.000 0.828 112 E CB 0.237 29.929 29.700 -0.013 0.000 0.747 112 E HN 0.527 nan 8.360 nan 0.000 0.491 113 D N 0.093 120.488 120.400 -0.009 0.000 2.289 113 D HA -0.042 4.598 4.640 0.000 0.000 0.207 113 D C 1.192 177.488 176.300 -0.006 0.000 0.966 113 D CA 0.542 54.538 54.000 -0.007 0.000 0.868 113 D CB 0.218 41.015 40.800 -0.005 0.000 0.943 113 D HN 0.395 nan 8.370 nan 0.000 0.514 114 E N -0.539 119.656 120.200 -0.007 0.000 2.465 114 E HA 0.246 4.596 4.350 0.000 0.000 0.209 114 E C 1.078 177.672 176.600 -0.010 0.000 0.951 114 E CA 0.258 56.654 56.400 -0.008 0.000 0.997 114 E CB 1.095 30.791 29.700 -0.007 0.000 1.025 114 E HN 0.093 nan 8.360 nan 0.000 0.500 115 G N 2.005 110.800 108.800 -0.009 0.000 2.176 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 115 G C -0.056 174.840 174.900 -0.008 0.000 1.024 115 G CA 0.442 45.537 45.100 -0.008 0.000 0.755 115 G HN 0.140 nan 8.290 nan 0.000 0.507 116 L N -0.749 120.468 121.223 -0.009 0.000 2.370 116 L HA 0.839 5.179 4.340 0.000 0.000 0.266 116 L C 0.678 177.544 176.870 -0.006 0.000 1.002 116 L CA -0.900 53.935 54.840 -0.008 0.000 0.818 116 L CB 2.025 44.080 42.059 -0.008 0.000 1.325 116 L HN 0.249 nan 8.230 nan 0.000 0.418 117 A N 0.833 123.655 122.820 0.003 0.000 2.351 117 A HA 0.317 4.637 4.320 0.000 0.000 0.257 117 A C -0.339 177.246 177.584 0.001 0.000 1.087 117 A CA -0.398 51.640 52.037 0.001 0.000 0.798 117 A CB 0.188 19.241 19.000 0.088 0.000 1.033 117 A HN 0.730 nan 8.150 nan 0.000 0.488 118 D N 0.217 120.597 120.400 -0.034 0.000 2.377 118 D HA 0.160 4.800 4.640 0.000 0.000 0.245 118 D C -0.005 176.291 176.300 -0.007 0.000 1.196 118 D CA 0.131 54.118 54.000 -0.022 0.000 0.962 118 D CB 0.521 41.294 40.800 -0.043 0.000 1.127 118 D HN 0.429 nan 8.370 nan 0.000 0.471 119 R N 0.521 121.013 120.500 -0.013 0.000 2.441 119 R HA 0.424 4.764 4.340 0.000 0.000 0.300 119 R C -0.372 175.856 176.300 -0.120 0.000 1.284 119 R CA -0.158 55.917 56.100 -0.042 0.000 1.069 119 R CB 0.276 30.560 30.300 -0.027 0.000 1.087 119 R HN 0.233 nan 8.270 nan 0.000 0.519 120 A N 1.956 124.697 122.820 -0.131 0.000 2.475 120 A HA 0.613 4.933 4.320 0.000 0.000 0.301 120 A C -0.638 176.824 177.584 -0.203 0.000 1.059 120 A CA -0.667 51.240 52.037 -0.217 0.000 0.710 120 A CB 2.076 20.945 19.000 -0.217 0.000 1.288 120 A HN 0.397 nan 8.150 nan 0.000 0.408 121 T N 1.500 115.843 114.554 -0.352 0.000 2.841 121 T HA 0.693 5.043 4.350 0.000 0.000 0.283 121 T C -1.246 173.285 174.700 -0.281 0.000 1.000 121 T CA 0.049 62.059 62.100 -0.150 0.000 0.977 121 T CB 0.465 69.295 68.868 -0.065 0.000 0.979 121 T HN 0.350 nan 8.240 nan 0.000 0.446 122 F N 1.190 121.245 119.950 0.175 0.000 2.540 122 F HA 0.605 5.132 4.527 0.000 0.000 0.317 122 F C -0.241 175.744 175.800 0.309 0.000 1.104 122 F CA -1.134 57.005 58.000 0.231 0.000 0.913 122 F CB 1.687 40.846 39.000 0.265 0.000 1.170 122 F HN 0.178 nan 8.300 nan 0.000 0.450 123 V N 4.145 124.330 119.914 0.452 0.000 2.370 123 V HA 0.527 4.648 4.120 0.000 0.000 0.283 123 V C -0.570 175.798 176.094 0.456 0.000 1.023 123 V CA -0.740 61.819 62.300 0.433 0.000 0.857 123 V CB 1.527 33.559 31.823 0.348 0.000 0.985 123 V HN 0.527 nan 8.190 nan 0.000 0.443 124 V N 4.773 124.969 119.914 0.471 0.000 2.448 124 V HA 0.404 4.524 4.120 0.000 0.000 0.295 124 V C -0.151 176.013 176.094 0.117 0.000 1.025 124 V CA -0.867 61.627 62.300 0.323 0.000 0.859 124 V CB 1.835 33.898 31.823 0.401 0.000 0.988 124 V HN 1.004 nan 8.190 nan 0.000 0.431 125 D N 5.575 125.849 120.400 -0.209 0.000 2.398 125 D HA 0.259 4.899 4.640 0.000 0.000 0.247 125 D C -2.003 173.917 176.300 -0.633 0.000 1.227 125 D CA -2.176 51.239 54.000 -0.975 0.000 0.980 125 D CB 0.605 40.787 40.800 -1.031 0.000 1.106 125 D HN 0.188 nan 8.370 nan 0.000 0.493 126 P HA -0.132 nan 4.420 nan 0.000 0.218 126 P C 0.618 177.798 177.300 -0.200 0.000 1.146 126 P CA 1.524 64.400 63.100 -0.372 0.000 0.813 126 P CB 0.105 31.603 31.700 -0.337 0.000 0.778 127 Q N -1.698 117.980 119.800 -0.204 0.000 2.365 127 Q HA 0.316 4.656 4.340 0.000 0.000 0.203 127 Q C 1.345 177.295 176.000 -0.083 0.000 0.929 127 Q CA 0.707 56.441 55.803 -0.114 0.000 0.948 127 Q CB -0.763 27.916 28.738 -0.098 0.000 1.043 127 Q HN 0.180 nan 8.270 nan 0.000 0.505 128 G N 0.019 108.770 108.800 -0.081 0.000 2.143 128 G HA2 -0.219 3.741 3.960 0.000 0.000 0.249 128 G HA3 -0.219 3.741 3.960 0.000 0.000 0.249 128 G C -0.117 174.767 174.900 -0.027 0.000 0.981 128 G CA -0.191 44.893 45.100 -0.027 0.000 0.665 128 G HN 0.247 nan 8.290 nan 0.000 0.528 129 I N 1.457 122.001 120.570 -0.042 0.000 2.342 129 I HA 0.368 4.538 4.170 0.000 0.000 0.291 129 I C 1.234 177.384 176.117 0.054 0.000 1.010 129 I CA -1.658 59.636 61.300 -0.010 0.000 1.308 129 I CB 0.937 38.927 38.000 -0.017 0.000 1.400 129 I HN 0.036 nan 8.210 nan 0.000 0.488 130 I N 6.510 127.134 120.570 0.091 0.000 2.517 130 I HA -0.013 4.157 4.170 0.000 0.000 0.285 130 I C 1.172 177.398 176.117 0.182 0.000 1.106 130 I CA 0.159 61.575 61.300 0.193 0.000 1.402 130 I CB 0.500 38.634 38.000 0.223 0.000 1.399 130 I HN 0.559 nan 8.210 nan 0.000 0.535 131 Q N 5.370 125.307 119.800 0.228 0.000 2.214 131 Q HA 0.406 4.746 4.340 0.000 0.000 0.229 131 Q C -0.085 176.028 176.000 0.188 0.000 0.835 131 Q CA 0.072 55.999 55.803 0.207 0.000 0.953 131 Q CB 1.633 30.534 28.738 0.272 0.000 1.131 131 Q HN 0.756 nan 8.270 nan 0.000 0.501 132 A N 0.957 123.898 122.820 0.202 0.000 2.513 132 A HA 0.713 5.033 4.320 0.000 0.000 0.296 132 A C -1.162 176.476 177.584 0.091 0.000 1.052 132 A CA -0.525 51.592 52.037 0.134 0.000 0.714 132 A CB 1.126 20.203 19.000 0.129 0.000 1.279 132 A HN 0.120 nan 8.150 nan 0.000 0.397 133 I N 0.780 121.343 120.570 -0.011 0.000 2.785 133 I HA 0.677 4.847 4.170 0.000 0.000 0.302 133 I C -0.383 175.606 176.117 -0.213 0.000 1.069 133 I CA -0.485 60.692 61.300 -0.205 0.000 1.045 133 I CB 2.515 40.430 38.000 -0.142 0.000 1.236 133 I HN 0.837 nan 8.210 nan 0.000 0.429 134 E N 4.350 124.343 120.200 -0.345 0.000 2.343 134 E HA 0.572 4.922 4.350 0.000 0.000 0.288 134 E C -2.177 174.264 176.600 -0.265 0.000 0.907 134 E CA -0.468 55.799 56.400 -0.222 0.000 0.792 134 E CB 2.390 32.002 29.700 -0.146 0.000 1.275 134 E HN 0.364 nan 8.360 nan 0.000 0.402 135 V N 2.562 122.368 119.914 -0.179 0.000 2.709 135 V HA 0.679 4.799 4.120 0.000 0.000 0.308 135 V C -0.234 175.807 176.094 -0.089 0.000 1.062 135 V CA -0.556 61.655 62.300 -0.148 0.000 0.901 135 V CB 1.823 33.571 31.823 -0.126 0.000 1.003 135 V HN 0.845 nan 8.190 nan 0.000 0.425 136 T N 0.600 115.111 114.554 -0.071 0.000 2.896 136 T HA 0.879 5.229 4.350 0.000 0.000 0.297 136 T C -0.249 174.436 174.700 -0.024 0.000 1.108 136 T CA -0.302 61.773 62.100 -0.040 0.000 1.004 136 T CB 2.004 70.854 68.868 -0.031 0.000 1.159 136 T HN 1.207 nan 8.240 nan 0.000 0.499 137 A N 0.960 123.774 122.820 -0.010 0.000 2.287 137 A HA 0.636 4.956 4.320 0.000 0.000 0.273 137 A C 0.383 177.974 177.584 0.013 0.000 1.091 137 A CA -0.477 51.560 52.037 -0.000 0.000 0.817 137 A CB -0.164 18.837 19.000 0.002 0.000 1.069 137 A HN 0.973 nan 8.150 nan 0.000 0.492 138 E N -0.331 119.882 120.200 0.021 0.000 2.568 138 E HA 0.314 4.665 4.350 0.000 0.000 0.262 138 E C 1.305 177.927 176.600 0.036 0.000 0.961 138 E CA 1.982 58.403 56.400 0.035 0.000 0.945 138 E CB -0.027 29.695 29.700 0.037 0.000 0.924 138 E HN 1.577 nan 8.360 nan 0.000 0.467 139 G N 3.387 112.215 108.800 0.046 0.000 2.268 139 G HA2 -0.293 3.667 3.960 0.000 0.000 0.240 139 G HA3 -0.293 3.667 3.960 0.000 0.000 0.240 139 G C 0.242 175.164 174.900 0.037 0.000 1.010 139 G CA 0.112 45.238 45.100 0.044 0.000 0.618 139 G HN 0.496 nan 8.290 nan 0.000 0.516 140 I N 2.446 123.034 120.570 0.029 0.000 2.325 140 I HA 0.566 4.736 4.170 0.000 0.000 0.291 140 I C 1.136 177.270 176.117 0.029 0.000 1.019 140 I CA 0.126 61.440 61.300 0.023 0.000 1.302 140 I CB 1.504 39.510 38.000 0.010 0.000 1.401 140 I HN 0.213 nan 8.210 nan 0.000 0.485 141 G N 5.524 114.345 108.800 0.035 0.000 2.425 141 G HA2 0.588 4.548 3.960 0.000 0.000 0.302 141 G HA3 0.588 4.548 3.960 0.000 0.000 0.302 141 G C -0.419 174.507 174.900 0.043 0.000 1.159 141 G CA -0.725 44.404 45.100 0.049 0.000 0.865 141 G HN 0.523 nan 8.290 nan 0.000 0.515 142 R N 0.496 121.037 120.500 0.068 0.000 2.368 142 R HA 0.246 4.586 4.340 0.000 0.000 0.302 142 R C -1.040 175.310 176.300 0.083 0.000 1.002 142 R CA -0.699 55.442 56.100 0.069 0.000 0.929 142 R CB 1.594 31.947 30.300 0.088 0.000 1.073 142 R HN 0.493 nan 8.270 nan 0.000 0.464 143 D N 2.175 122.603 120.400 0.047 0.000 2.396 143 D HA 0.173 4.813 4.640 0.000 0.000 0.225 143 D C 0.831 177.128 176.300 -0.006 0.000 1.121 143 D CA -0.244 53.770 54.000 0.024 0.000 0.853 143 D CB 1.506 42.309 40.800 0.006 0.000 1.043 143 D HN 0.585 nan 8.370 nan 0.000 0.500 144 A N 3.148 125.955 122.820 -0.023 0.000 1.948 144 A HA -0.196 4.124 4.320 0.000 0.000 0.220 144 A C 2.157 179.549 177.584 -0.321 0.000 1.177 144 A CA 1.851 53.809 52.037 -0.132 0.000 0.636 144 A CB -0.362 18.563 19.000 -0.124 0.000 0.815 144 A HN 0.581 nan 8.150 nan 0.000 0.449 145 S N -0.323 115.208 115.700 -0.281 0.000 2.368 145 S HA -0.173 4.297 4.470 0.000 0.000 0.225 145 S C 1.736 176.251 174.600 -0.142 0.000 1.030 145 S CA 1.469 59.514 58.200 -0.258 0.000 0.999 145 S CB -0.455 62.700 63.200 -0.075 0.000 0.844 145 S HN 0.756 nan 8.310 nan 0.000 0.459 146 D N 1.157 121.508 120.400 -0.082 0.000 2.117 146 D HA -0.081 4.559 4.640 0.000 0.000 0.197 146 D C 1.881 178.153 176.300 -0.047 0.000 0.987 146 D CA 0.589 54.560 54.000 -0.047 0.000 0.829 146 D CB -0.276 40.510 40.800 -0.024 0.000 0.961 146 D HN 0.215 nan 8.370 nan 0.000 0.460 147 L N 0.325 121.517 121.223 -0.051 0.000 2.012 147 L HA -0.108 4.232 4.340 0.000 0.000 0.210 147 L C 2.166 179.006 176.870 -0.050 0.000 1.073 147 L CA 1.585 56.409 54.840 -0.026 0.000 0.748 147 L CB -0.781 41.278 42.059 0.001 0.000 0.891 147 L HN 0.224 nan 8.230 nan 0.000 0.431 148 L N -0.457 120.698 121.223 -0.112 0.000 2.042 148 L HA -0.269 4.071 4.340 0.000 0.000 0.210 148 L C 2.869 179.698 176.870 -0.067 0.000 1.076 148 L CA 1.899 56.679 54.840 -0.100 0.000 0.749 148 L CB -0.427 41.544 42.059 -0.147 0.000 0.893 148 L HN 0.442 nan 8.230 nan 0.000 0.432 149 R N 0.193 120.657 120.500 -0.060 0.000 2.091 149 R HA -0.219 4.121 4.340 0.000 0.000 0.238 149 R C 2.271 178.548 176.300 -0.038 0.000 1.136 149 R CA 1.693 57.767 56.100 -0.044 0.000 0.959 149 R CB -0.048 30.230 30.300 -0.037 0.000 0.856 149 R HN 0.361 nan 8.270 nan 0.000 0.437 150 K N 0.131 120.515 120.400 -0.027 0.000 2.057 150 K HA -0.098 4.222 4.320 0.000 0.000 0.207 150 K C 2.143 178.729 176.600 -0.022 0.000 1.049 150 K CA 1.519 57.801 56.287 -0.008 0.000 0.931 150 K CB -0.136 32.373 32.500 0.015 0.000 0.714 150 K HN 0.215 nan 8.250 nan 0.000 0.440 151 I N 1.458 121.999 120.570 -0.048 0.000 2.163 151 I HA -0.332 3.838 4.170 0.000 0.000 0.243 151 I C 2.175 178.160 176.117 -0.220 0.000 1.085 151 I CA 1.452 62.674 61.300 -0.131 0.000 1.347 151 I CB -0.203 37.728 38.000 -0.115 0.000 1.044 151 I HN 0.149 nan 8.210 nan 0.000 0.408 152 K N 0.739 121.058 120.400 -0.136 0.000 2.057 152 K HA -0.169 4.151 4.320 0.000 0.000 0.207 152 K C 2.257 178.832 176.600 -0.042 0.000 1.049 152 K CA 1.547 57.770 56.287 -0.106 0.000 0.931 152 K CB -0.275 32.194 32.500 -0.052 0.000 0.714 152 K HN 0.332 nan 8.250 nan 0.000 0.440 153 A N 1.617 124.423 122.820 -0.023 0.000 1.877 153 A HA -0.114 4.206 4.320 0.000 0.000 0.216 153 A C 2.408 180.043 177.584 0.086 0.000 1.186 153 A CA 1.837 53.893 52.037 0.032 0.000 0.620 153 A CB -0.710 18.293 19.000 0.004 0.000 0.822 153 A HN 0.332 nan 8.150 nan 0.000 0.443 154 A N -0.825 122.010 122.820 0.025 0.000 1.940 154 A HA -0.235 4.085 4.320 0.000 0.000 0.219 154 A C 2.121 179.734 177.584 0.048 0.000 1.176 154 A CA 1.743 53.834 52.037 0.090 0.000 0.631 154 A CB -0.562 18.507 19.000 0.114 0.000 0.814 154 A HN 0.663 nan 8.150 nan 0.000 0.446 155 Q N -2.392 117.259 119.800 -0.248 0.000 2.172 155 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 155 Q C 1.920 177.934 176.000 0.024 0.000 0.964 155 Q CA 1.492 57.148 55.803 -0.245 0.000 0.855 155 Q CB -0.242 28.212 28.738 -0.474 0.000 0.918 155 Q HN 0.868 nan 8.270 nan 0.000 0.444 156 Y N 0.780 121.073 120.300 -0.012 0.000 2.163 156 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 156 Y C 2.161 178.139 175.900 0.130 0.000 1.136 156 Y CA 1.523 59.680 58.100 0.094 0.000 1.147 156 Y CB -0.027 38.495 38.460 0.103 0.000 0.987 156 Y HN 0.027 nan 8.280 nan 0.000 0.509 157 V N -1.208 118.906 119.914 0.333 0.000 2.626 157 V HA -0.093 4.027 4.120 0.000 0.000 0.252 157 V C 2.234 178.398 176.094 0.117 0.000 1.067 157 V CA 1.473 63.921 62.300 0.247 0.000 1.081 157 V CB -1.627 30.337 31.823 0.235 0.000 0.686 157 V HN 0.418 nan 8.190 nan 0.000 0.468 158 A N 0.817 123.719 122.820 0.135 0.000 1.902 158 A HA 0.125 4.445 4.320 0.000 0.000 0.217 158 A C 2.452 180.020 177.584 -0.026 0.000 1.181 158 A CA 2.217 54.327 52.037 0.123 0.000 0.623 158 A CB -0.937 18.240 19.000 0.296 0.000 0.818 158 A HN 0.943 nan 8.150 nan 0.000 0.443 159 A N -1.645 121.067 122.820 -0.180 0.000 1.970 159 A HA 0.038 4.358 4.320 0.000 0.000 0.216 159 A C 1.005 178.166 177.584 -0.705 0.000 1.170 159 A CA 0.688 52.441 52.037 -0.474 0.000 0.645 159 A CB -0.279 18.313 19.000 -0.681 0.000 0.816 159 A HN 0.572 nan 8.150 nan 0.000 0.447 160 H N -0.245 118.693 119.070 -0.220 0.000 2.418 160 H HA 0.326 4.882 4.556 0.000 0.000 0.238 160 H C -2.866 172.452 175.328 -0.017 0.000 1.403 160 H CA -2.325 53.620 56.048 -0.172 0.000 1.419 160 H CB -0.195 29.344 29.762 -0.371 0.000 1.463 160 H HN 0.234 nan 8.280 nan 0.000 0.515 161 P HA 0.045 nan 4.420 nan 0.000 0.269 161 P C 1.054 178.410 177.300 0.092 0.000 1.209 161 P CA 0.550 63.697 63.100 0.078 0.000 0.776 161 P CB 0.703 32.429 31.700 0.044 0.000 0.876 162 G N 1.413 110.266 108.800 0.088 0.000 2.283 162 G HA2 -0.311 3.649 3.960 0.000 0.000 0.280 162 G HA3 -0.311 3.649 3.960 0.000 0.000 0.280 162 G C 0.243 175.195 174.900 0.087 0.000 1.029 162 G CA 0.029 45.175 45.100 0.077 0.000 0.840 162 G HN 0.585 nan 8.290 nan 0.000 0.505 163 E N 0.241 120.513 120.200 0.121 0.000 2.026 163 E HA 0.341 4.691 4.350 0.000 0.000 0.249 163 E C 1.286 177.935 176.600 0.081 0.000 1.273 163 E CA -0.079 56.397 56.400 0.126 0.000 0.991 163 E CB -0.057 29.767 29.700 0.207 0.000 1.076 163 E HN 0.329 nan 8.360 nan 0.000 0.438 164 V N 3.130 123.079 119.914 0.059 0.000 3.625 164 V HA -0.165 3.955 4.120 0.000 0.000 0.302 164 V C 0.682 176.795 176.094 0.031 0.000 1.112 164 V CA -0.457 61.867 62.300 0.040 0.000 1.173 164 V CB 0.847 32.689 31.823 0.032 0.000 1.096 164 V HN 0.746 nan 8.190 nan 0.000 0.486 165 C N 3.842 123.155 119.300 0.021 0.000 2.325 165 C HA 0.570 5.030 4.460 0.000 0.000 0.347 165 C C -0.956 174.039 174.990 0.008 0.000 1.263 165 C CA -1.576 57.449 59.018 0.011 0.000 1.806 165 C CB -0.320 27.425 27.740 0.008 0.000 2.405 165 C HN 0.945 nan 8.230 nan 0.000 0.537 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.101 63.100 0.002 0.000 0.800 166 P CB 0.000 31.697 31.700 -0.004 0.000 0.726