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 3a8e_1_B DATA FIRST_RESID 4 DATA SEQUENCE FEKKPDFTLF LQTLSWEIDD QVGIEVRNEL LREVGRGMGT RIMPPPCQTV DATA SEQUENCE DKLQIELNAL LALIGWGTVT LELLSEDQSL RIVHENLPQV GSAGEPSGTW DATA SEQUENCE LAPVLEGLYG RWVTSQAGAF GDYVVTRDVD AEDLNAVPRQ TIIMYMRVRS DATA SEQUENCE SATHHHHH 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.795 175.800 -0.008 0.000 0.967 4 F CA 0.000 57.995 58.000 -0.007 0.000 1.383 4 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 5 E N 0.575 120.679 120.200 -0.160 0.000 2.312 5 E HA 0.433 4.783 4.350 0.000 0.000 0.267 5 E C -1.590 174.993 176.600 -0.028 0.000 0.894 5 E CA -1.191 55.114 56.400 -0.159 0.000 0.773 5 E CB 1.892 31.401 29.700 -0.319 0.000 1.241 5 E HN 0.370 nan 8.360 nan 0.000 0.432 6 K N 2.201 122.591 120.400 -0.017 0.000 2.511 6 K HA -0.026 4.294 4.320 0.000 0.000 0.277 6 K C 0.033 176.642 176.600 0.015 0.000 1.025 6 K CA 0.331 56.626 56.287 0.013 0.000 1.112 6 K CB 0.452 32.955 32.500 0.004 0.000 0.859 6 K HN 0.181 nan 8.250 nan 0.000 0.485 7 K N 2.474 122.899 120.400 0.043 0.000 2.761 7 K HA 0.299 4.619 4.320 0.000 0.000 0.286 7 K C -1.731 174.851 176.600 -0.030 0.000 1.019 7 K CA -1.451 54.859 56.287 0.039 0.000 1.070 7 K CB -0.159 32.387 32.500 0.077 0.000 1.387 7 K HN 0.700 nan 8.250 nan 0.000 0.509 8 P HA 0.055 nan 4.420 nan 0.000 0.272 8 P C -1.050 176.028 177.300 -0.371 0.000 1.223 8 P CA -0.025 62.914 63.100 -0.268 0.000 0.784 8 P CB 0.364 31.803 31.700 -0.435 0.000 0.923 9 D N 0.106 120.299 120.400 -0.346 0.000 2.193 9 D HA 0.232 4.872 4.640 0.000 0.000 0.244 9 D C -0.494 175.623 176.300 -0.304 0.000 1.064 9 D CA -0.557 53.306 54.000 -0.228 0.000 0.845 9 D CB 0.416 41.163 40.800 -0.088 0.000 1.148 9 D HN 0.234 nan 8.370 nan 0.000 0.464 10 F N 1.544 121.555 119.950 0.102 0.000 2.682 10 F HA 0.125 4.652 4.527 0.000 0.000 0.308 10 F C 2.111 178.015 175.800 0.174 0.000 1.093 10 F CA -0.322 57.774 58.000 0.160 0.000 1.244 10 F CB 0.703 39.814 39.000 0.185 0.000 1.052 10 F HN 0.382 nan 8.300 nan 0.000 0.573 11 T N 0.898 115.597 114.554 0.242 0.000 2.674 11 T HA -0.216 4.134 4.350 0.000 0.000 0.265 11 T C 2.008 176.770 174.700 0.104 0.000 1.039 11 T CA 1.276 63.462 62.100 0.144 0.000 1.150 11 T CB -0.383 68.530 68.868 0.075 0.000 0.864 11 T HN 0.127 nan 8.240 nan 0.000 0.427 12 L N 0.635 121.914 121.223 0.094 0.000 2.079 12 L HA -0.011 4.329 4.340 0.000 0.000 0.210 12 L C 1.997 178.927 176.870 0.099 0.000 1.081 12 L CA 1.495 56.369 54.840 0.056 0.000 0.752 12 L CB -0.771 41.312 42.059 0.041 0.000 0.896 12 L HN 0.237 nan 8.230 nan 0.000 0.433 13 F N -1.018 118.979 119.950 0.077 0.000 2.075 13 F HA -0.238 4.290 4.527 0.000 0.000 0.297 13 F C 2.029 177.851 175.800 0.036 0.000 1.113 13 F CA 1.564 59.623 58.000 0.100 0.000 1.218 13 F CB -0.350 38.798 39.000 0.247 0.000 0.984 13 F HN 0.026 nan 8.300 nan 0.000 0.472 14 L N 0.586 121.763 121.223 -0.077 0.000 2.093 14 L HA -0.172 4.168 4.340 0.000 0.000 0.208 14 L C 2.442 179.105 176.870 -0.344 0.000 1.085 14 L CA 1.546 56.232 54.840 -0.257 0.000 0.755 14 L CB -1.565 40.479 42.059 -0.025 0.000 0.904 14 L HN 0.285 nan 8.230 nan 0.000 0.435 15 Q N -1.074 118.607 119.800 -0.199 0.000 2.045 15 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 15 Q C 2.122 178.002 176.000 -0.201 0.000 0.991 15 Q CA 2.532 58.228 55.803 -0.179 0.000 0.851 15 Q CB -0.378 28.292 28.738 -0.113 0.000 0.911 15 Q HN 0.666 nan 8.270 nan 0.000 0.418 16 T N -0.877 113.543 114.554 -0.224 0.000 2.978 16 T HA -0.061 4.289 4.350 0.000 0.000 0.262 16 T C 1.809 176.367 174.700 -0.237 0.000 1.063 16 T CA 0.583 62.564 62.100 -0.198 0.000 1.140 16 T CB -0.133 68.629 68.868 -0.176 0.000 0.886 16 T HN 0.157 nan 8.240 nan 0.000 0.470 17 L N 2.724 123.666 121.223 -0.470 0.000 2.046 17 L HA -0.014 4.326 4.340 0.000 0.000 0.208 17 L C 2.753 179.374 176.870 -0.416 0.000 1.077 17 L CA 2.474 57.011 54.840 -0.505 0.000 0.747 17 L CB -1.083 40.478 42.059 -0.831 0.000 0.896 17 L HN 0.549 nan 8.230 nan 0.000 0.432 18 S N -1.496 113.778 115.700 -0.711 0.000 2.383 18 S HA -0.281 4.189 4.470 0.000 0.000 0.229 18 S C 2.029 176.363 174.600 -0.443 0.000 1.030 18 S CA 1.229 58.734 58.200 -1.158 0.000 1.002 18 S CB -1.452 60.611 63.200 -1.894 0.000 0.829 18 S HN 0.680 nan 8.310 nan 0.000 0.467 19 W N 2.207 123.260 121.300 -0.410 0.000 2.381 19 W HA -0.028 4.632 4.660 0.000 0.000 0.301 19 W C 2.351 178.792 176.519 -0.130 0.000 1.205 19 W CA 1.850 59.064 57.345 -0.217 0.000 1.285 19 W CB -0.415 28.934 29.460 -0.185 0.000 1.133 19 W HN 0.428 nan 8.180 nan 0.000 0.521 20 E N 0.688 120.965 120.200 0.129 0.000 2.031 20 E HA -0.209 4.141 4.350 0.000 0.000 0.193 20 E C 2.084 178.710 176.600 0.044 0.000 0.994 20 E CA 2.089 58.536 56.400 0.080 0.000 0.800 20 E CB -0.976 28.741 29.700 0.028 0.000 0.752 20 E HN 0.299 nan 8.360 nan 0.000 0.447 21 I N 0.770 121.365 120.570 0.041 0.000 2.163 21 I HA -0.286 3.884 4.170 0.000 0.000 0.243 21 I C 1.832 178.003 176.117 0.090 0.000 1.085 21 I CA 1.607 62.968 61.300 0.101 0.000 1.347 21 I CB -0.344 37.792 38.000 0.226 0.000 1.044 21 I HN 0.116 nan 8.210 nan 0.000 0.408 22 D N 0.724 121.169 120.400 0.075 0.000 2.158 22 D HA -0.220 4.420 4.640 0.000 0.000 0.197 22 D C 1.863 178.132 176.300 -0.053 0.000 0.995 22 D CA 1.209 55.218 54.000 0.016 0.000 0.846 22 D CB -0.345 40.409 40.800 -0.076 0.000 0.941 22 D HN 0.273 nan 8.370 nan 0.000 0.456 23 D N -0.131 120.227 120.400 -0.071 0.000 2.144 23 D HA -0.112 4.528 4.640 0.000 0.000 0.199 23 D C 1.880 178.172 176.300 -0.013 0.000 0.984 23 D CA 0.792 54.761 54.000 -0.052 0.000 0.834 23 D CB 0.156 40.951 40.800 -0.009 0.000 0.955 23 D HN 0.348 nan 8.370 nan 0.000 0.465 24 Q N -0.387 119.418 119.800 0.009 0.000 2.354 24 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 24 Q C 0.358 176.366 176.000 0.013 0.000 0.933 24 Q CA 0.365 56.178 55.803 0.017 0.000 0.901 24 Q CB 1.464 30.220 28.738 0.030 0.000 1.007 24 Q HN 0.094 nan 8.270 nan 0.000 0.495 25 V N 0.120 120.043 119.914 0.013 0.000 2.841 25 V HA 0.496 4.616 4.120 0.000 0.000 0.310 25 V C 0.159 176.255 176.094 0.003 0.000 1.090 25 V CA -0.914 61.394 62.300 0.013 0.000 0.930 25 V CB 1.834 33.675 31.823 0.030 0.000 1.014 25 V HN 0.263 nan 8.190 nan 0.000 0.425 26 G N 2.136 110.932 108.800 -0.007 0.000 2.630 26 G HA2 0.242 4.202 3.960 0.000 0.000 0.236 26 G HA3 0.242 4.202 3.960 0.000 0.000 0.236 26 G C 1.033 175.922 174.900 -0.019 0.000 1.248 26 G CA 0.280 45.370 45.100 -0.016 0.000 0.844 26 G HN 1.083 nan 8.290 nan 0.000 0.588 27 I N -1.793 118.762 120.570 -0.026 0.000 2.676 27 I HA -0.010 4.160 4.170 0.000 0.000 0.259 27 I C 1.738 177.822 176.117 -0.055 0.000 1.194 27 I CA 1.006 62.285 61.300 -0.034 0.000 1.473 27 I CB -0.012 37.969 38.000 -0.032 0.000 1.096 27 I HN 0.352 nan 8.210 nan 0.000 0.443 28 E N 1.662 121.833 120.200 -0.047 0.000 2.015 28 E HA -0.130 4.220 4.350 0.000 0.000 0.191 28 E C 2.521 179.086 176.600 -0.057 0.000 0.991 28 E CA 1.549 57.917 56.400 -0.053 0.000 0.802 28 E CB -0.567 29.106 29.700 -0.044 0.000 0.759 28 E HN 0.475 nan 8.360 nan 0.000 0.447 29 V N 2.073 121.961 119.914 -0.044 0.000 2.287 29 V HA -0.279 3.841 4.120 0.000 0.000 0.248 29 V C 2.699 178.760 176.094 -0.054 0.000 1.053 29 V CA 2.156 64.433 62.300 -0.039 0.000 1.027 29 V CB -0.642 31.169 31.823 -0.021 0.000 0.646 29 V HN 0.269 nan 8.190 nan 0.000 0.447 30 R N 0.352 120.818 120.500 -0.056 0.000 2.103 30 R HA -0.229 4.111 4.340 0.000 0.000 0.242 30 R C 2.109 178.291 176.300 -0.197 0.000 1.142 30 R CA 2.216 58.259 56.100 -0.094 0.000 0.960 30 R CB -0.361 29.904 30.300 -0.058 0.000 0.858 30 R HN 0.538 nan 8.270 nan 0.000 0.439 31 N N 0.839 119.432 118.700 -0.177 0.000 2.106 31 N HA -0.179 4.561 4.740 0.000 0.000 0.188 31 N C 1.576 176.997 175.510 -0.149 0.000 1.029 31 N CA 1.372 54.306 53.050 -0.193 0.000 0.848 31 N CB -0.348 38.054 38.487 -0.142 0.000 1.007 31 N HN 0.413 nan 8.380 nan 0.000 0.423 32 E N 0.286 120.423 120.200 -0.104 0.000 2.058 32 E HA -0.176 4.174 4.350 0.000 0.000 0.194 32 E C 1.883 178.434 176.600 -0.082 0.000 0.997 32 E CA 0.687 57.039 56.400 -0.079 0.000 0.801 32 E CB -0.088 29.578 29.700 -0.057 0.000 0.746 32 E HN 0.108 nan 8.360 nan 0.000 0.450 33 L N 0.808 121.981 121.223 -0.084 0.000 1.971 33 L HA -0.227 4.113 4.340 0.000 0.000 0.215 33 L C 2.227 179.035 176.870 -0.103 0.000 1.072 33 L CA 1.598 56.394 54.840 -0.073 0.000 0.758 33 L CB -0.729 41.297 42.059 -0.054 0.000 0.889 33 L HN 0.209 nan 8.230 nan 0.000 0.433 34 L N -0.312 120.805 121.223 -0.176 0.000 2.042 34 L HA -0.175 4.165 4.340 0.000 0.000 0.210 34 L C 2.780 179.562 176.870 -0.147 0.000 1.076 34 L CA 1.645 56.358 54.840 -0.213 0.000 0.749 34 L CB -1.090 40.732 42.059 -0.395 0.000 0.893 34 L HN 0.327 nan 8.230 nan 0.000 0.432 35 R N -0.634 119.788 120.500 -0.131 0.000 2.081 35 R HA -0.182 4.158 4.340 0.000 0.000 0.235 35 R C 2.123 178.368 176.300 -0.091 0.000 1.131 35 R CA 1.404 57.443 56.100 -0.102 0.000 0.960 35 R CB -0.236 30.015 30.300 -0.082 0.000 0.856 35 R HN 0.465 nan 8.270 nan 0.000 0.436 36 E N 0.144 120.297 120.200 -0.078 0.000 2.051 36 E HA -0.179 4.171 4.350 0.000 0.000 0.192 36 E C 2.113 178.670 176.600 -0.072 0.000 0.991 36 E CA 1.708 58.069 56.400 -0.064 0.000 0.799 36 E CB -0.124 29.547 29.700 -0.048 0.000 0.748 36 E HN 0.271 nan 8.360 nan 0.000 0.449 37 V N -0.892 118.979 119.914 -0.072 0.000 2.392 37 V HA -0.138 3.982 4.120 0.000 0.000 0.249 37 V C 2.101 178.126 176.094 -0.114 0.000 1.059 37 V CA 2.155 64.412 62.300 -0.072 0.000 1.051 37 V CB -1.333 30.465 31.823 -0.042 0.000 0.658 37 V HN 0.279 nan 8.190 nan 0.000 0.455 38 G N -0.195 108.525 108.800 -0.134 0.000 2.446 38 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 38 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 38 G C 1.777 176.537 174.900 -0.234 0.000 1.168 38 G CA 0.977 45.955 45.100 -0.205 0.000 0.771 38 G HN 0.525 nan 8.290 nan 0.000 0.551 39 R N 0.445 120.849 120.500 -0.160 0.000 2.105 39 R HA -0.085 4.255 4.340 0.000 0.000 0.239 39 R C 2.760 178.991 176.300 -0.115 0.000 1.135 39 R CA 1.607 57.629 56.100 -0.130 0.000 0.967 39 R CB -0.715 29.539 30.300 -0.077 0.000 0.861 39 R HN 0.362 nan 8.270 nan 0.000 0.442 40 G N 0.511 109.249 108.800 -0.104 0.000 2.402 40 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 40 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 40 G C 1.475 176.317 174.900 -0.097 0.000 1.162 40 G CA 0.588 45.639 45.100 -0.081 0.000 0.777 40 G HN 0.231 nan 8.290 nan 0.000 0.539 41 M N 0.770 120.278 119.600 -0.153 0.000 2.159 41 M HA -0.017 4.463 4.480 0.000 0.000 0.263 41 M C 2.747 178.972 176.300 -0.125 0.000 1.063 41 M CA 1.381 56.575 55.300 -0.177 0.000 1.110 41 M CB -0.284 32.136 32.600 -0.301 0.000 1.374 41 M HN 0.306 nan 8.290 nan 0.000 0.411 42 G N -0.609 108.076 108.800 -0.192 0.000 2.534 42 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 42 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 42 G C 1.514 176.463 174.900 0.083 0.000 1.128 42 G CA 1.329 46.382 45.100 -0.078 0.000 0.784 42 G HN 0.552 nan 8.290 nan 0.000 0.542 43 T N -1.675 112.886 114.554 0.012 0.000 2.978 43 T HA 0.079 4.429 4.350 0.000 0.000 0.262 43 T C 2.283 177.000 174.700 0.028 0.000 1.063 43 T CA 0.380 62.496 62.100 0.026 0.000 1.140 43 T CB -0.106 68.762 68.868 0.001 0.000 0.886 43 T HN 0.272 nan 8.240 nan 0.000 0.470 44 R N 1.167 121.677 120.500 0.016 0.000 2.093 44 R HA 0.288 4.628 4.340 0.000 0.000 0.224 44 R C 1.024 177.342 176.300 0.030 0.000 1.101 44 R CA 0.923 57.028 56.100 0.010 0.000 0.979 44 R CB -0.347 29.944 30.300 -0.015 0.000 0.877 44 R HN 0.597 nan 8.270 nan 0.000 0.441 45 I N -0.817 119.801 120.570 0.080 0.000 2.447 45 I HA 0.441 4.611 4.170 0.000 0.000 0.287 45 I C -0.632 175.583 176.117 0.164 0.000 1.023 45 I CA -0.973 60.382 61.300 0.091 0.000 1.083 45 I CB 1.873 39.917 38.000 0.073 0.000 1.245 45 I HN -0.151 nan 8.210 nan 0.000 0.434 46 M N 5.809 125.411 119.600 0.003 0.000 2.644 46 M HA 0.734 5.214 4.480 0.000 0.000 0.304 46 M C -2.817 173.328 176.300 -0.258 0.000 1.215 46 M CA -1.764 53.473 55.300 -0.104 0.000 0.871 46 M CB 1.767 34.369 32.600 0.003 0.000 1.740 46 M HN 0.289 nan 8.290 nan 0.000 0.464 47 P HA 0.437 nan 4.420 nan 0.000 0.276 47 P C -2.705 174.493 177.300 -0.170 0.000 1.252 47 P CA -0.837 62.087 63.100 -0.295 0.000 0.802 47 P CB -0.371 31.127 31.700 -0.337 0.000 1.035 48 P HA 0.259 nan 4.420 nan 0.000 0.276 48 P C -2.446 174.793 177.300 -0.102 0.000 1.261 48 P CA -1.968 61.071 63.100 -0.101 0.000 0.800 48 P CB -1.083 30.566 31.700 -0.087 0.000 1.066 49 P HA 0.077 nan 4.420 nan 0.000 0.269 49 P C -0.314 176.929 177.300 -0.095 0.000 1.263 49 P CA 0.092 63.137 63.100 -0.091 0.000 0.813 49 P CB -0.319 31.337 31.700 -0.073 0.000 0.868 50 C N 3.506 122.737 119.300 -0.115 0.000 2.466 50 C HA 0.180 4.640 4.460 0.000 0.000 0.379 50 C C 2.207 177.133 174.990 -0.107 0.000 1.251 50 C CA -0.368 58.587 59.018 -0.105 0.000 2.263 50 C CB 0.665 28.339 27.740 -0.110 0.000 2.511 50 C HN 0.582 nan 8.230 nan 0.000 0.573 51 Q N 0.475 120.228 119.800 -0.079 0.000 2.123 51 Q HA 0.010 4.350 4.340 0.000 0.000 0.196 51 Q C 1.055 177.018 176.000 -0.062 0.000 0.958 51 Q CA 1.167 56.930 55.803 -0.067 0.000 0.841 51 Q CB 0.167 28.877 28.738 -0.046 0.000 0.915 51 Q HN 0.955 nan 8.270 nan 0.000 0.455 52 T N -3.468 111.055 114.554 -0.053 0.000 2.887 52 T HA 0.376 4.726 4.350 0.000 0.000 0.288 52 T C 1.291 175.969 174.700 -0.037 0.000 1.021 52 T CA -0.623 61.456 62.100 -0.034 0.000 1.000 52 T CB 1.797 70.656 68.868 -0.015 0.000 1.034 52 T HN -0.167 nan 8.240 nan 0.000 0.467 53 V N 1.785 121.692 119.914 -0.011 0.000 2.277 53 V HA -0.239 3.881 4.120 0.000 0.000 0.253 53 V C 2.556 178.652 176.094 0.002 0.000 1.067 53 V CA 2.723 65.029 62.300 0.010 0.000 1.047 53 V CB -1.017 30.841 31.823 0.058 0.000 0.649 53 V HN 1.120 nan 8.190 nan 0.000 0.447 54 D N -0.192 120.209 120.400 0.001 0.000 2.116 54 D HA -0.214 4.426 4.640 0.000 0.000 0.193 54 D C 2.183 178.474 176.300 -0.016 0.000 0.998 54 D CA 1.785 55.782 54.000 -0.003 0.000 0.836 54 D CB -0.189 40.610 40.800 -0.003 0.000 0.951 54 D HN 0.433 nan 8.370 nan 0.000 0.449 55 K N -0.567 119.817 120.400 -0.027 0.000 2.032 55 K HA -0.163 4.157 4.320 0.000 0.000 0.209 55 K C 2.155 178.723 176.600 -0.053 0.000 1.048 55 K CA 1.113 57.375 56.287 -0.041 0.000 0.927 55 K CB -0.395 32.075 32.500 -0.048 0.000 0.712 55 K HN 0.170 nan 8.250 nan 0.000 0.441 56 L N 1.824 123.013 121.223 -0.056 0.000 2.079 56 L HA -0.241 4.099 4.340 0.000 0.000 0.210 56 L C 2.462 179.312 176.870 -0.034 0.000 1.081 56 L CA 1.723 56.527 54.840 -0.061 0.000 0.752 56 L CB -0.448 41.577 42.059 -0.057 0.000 0.896 56 L HN 0.234 nan 8.230 nan 0.000 0.433 57 Q N -0.807 118.988 119.800 -0.008 0.000 2.046 57 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 57 Q C 2.267 178.262 176.000 -0.009 0.000 0.975 57 Q CA 2.088 57.898 55.803 0.012 0.000 0.836 57 Q CB -0.135 28.613 28.738 0.016 0.000 0.896 57 Q HN 0.574 nan 8.270 nan 0.000 0.428 58 I N 1.375 121.931 120.570 -0.024 0.000 2.163 58 I HA -0.291 3.879 4.170 0.000 0.000 0.243 58 I C 2.359 178.440 176.117 -0.061 0.000 1.085 58 I CA 1.327 62.607 61.300 -0.034 0.000 1.347 58 I CB -0.294 37.685 38.000 -0.034 0.000 1.044 58 I HN 0.172 nan 8.210 nan 0.000 0.408 59 E N 0.245 120.392 120.200 -0.087 0.000 2.077 59 E HA -0.153 4.197 4.350 0.000 0.000 0.193 59 E C 2.377 178.845 176.600 -0.220 0.000 0.989 59 E CA 1.196 57.509 56.400 -0.144 0.000 0.800 59 E CB -0.368 29.236 29.700 -0.159 0.000 0.746 59 E HN 0.467 nan 8.360 nan 0.000 0.452 60 L N 1.058 122.161 121.223 -0.199 0.000 2.027 60 L HA -0.146 4.194 4.340 0.000 0.000 0.206 60 L C 2.175 178.967 176.870 -0.131 0.000 1.074 60 L CA 0.902 55.573 54.840 -0.281 0.000 0.745 60 L CB -0.601 41.458 42.059 0.001 0.000 0.898 60 L HN 0.103 nan 8.230 nan 0.000 0.433 61 N N 0.433 119.123 118.700 -0.017 0.000 2.137 61 N HA -0.197 4.543 4.740 0.000 0.000 0.190 61 N C 1.818 177.323 175.510 -0.008 0.000 1.017 61 N CA 1.603 54.665 53.050 0.020 0.000 0.859 61 N CB -0.111 38.386 38.487 0.016 0.000 1.002 61 N HN 0.343 nan 8.380 nan 0.000 0.428 62 A N 1.076 123.862 122.820 -0.057 0.000 1.877 62 A HA -0.105 4.215 4.320 0.000 0.000 0.216 62 A C 2.177 179.720 177.584 -0.069 0.000 1.186 62 A CA 0.967 52.967 52.037 -0.061 0.000 0.620 62 A CB -0.556 18.393 19.000 -0.084 0.000 0.822 62 A HN 0.111 nan 8.150 nan 0.000 0.443 63 L N -0.851 120.281 121.223 -0.151 0.000 2.017 63 L HA -0.114 4.226 4.340 0.000 0.000 0.208 63 L C 2.367 179.254 176.870 0.027 0.000 1.073 63 L CA 1.307 56.060 54.840 -0.145 0.000 0.745 63 L CB -1.241 40.545 42.059 -0.455 0.000 0.894 63 L HN 0.257 nan 8.230 nan 0.000 0.432 64 L N -0.432 120.852 121.223 0.102 0.000 2.079 64 L HA -0.150 4.191 4.340 0.000 0.000 0.210 64 L C 2.615 179.587 176.870 0.169 0.000 1.081 64 L CA 1.910 56.885 54.840 0.224 0.000 0.752 64 L CB -1.565 40.656 42.059 0.270 0.000 0.896 64 L HN 0.274 nan 8.230 nan 0.000 0.433 65 A N -1.286 121.594 122.820 0.099 0.000 1.972 65 A HA -0.194 4.126 4.320 0.000 0.000 0.219 65 A C 2.260 179.893 177.584 0.081 0.000 1.169 65 A CA 1.355 53.442 52.037 0.084 0.000 0.635 65 A CB -0.664 18.364 19.000 0.046 0.000 0.810 65 A HN 0.330 nan 8.150 nan 0.000 0.446 66 L N 0.018 121.276 121.223 0.058 0.000 2.042 66 L HA -0.139 4.201 4.340 0.000 0.000 0.210 66 L C 2.109 179.018 176.870 0.065 0.000 1.076 66 L CA 2.202 57.068 54.840 0.044 0.000 0.749 66 L CB -0.286 41.783 42.059 0.016 0.000 0.893 66 L HN 0.672 nan 8.230 nan 0.000 0.432 67 I N -5.349 115.271 120.570 0.084 0.000 4.082 67 I HA 0.446 4.616 4.170 0.000 0.000 0.337 67 I C 1.243 177.542 176.117 0.304 0.000 1.352 67 I CA 0.430 61.798 61.300 0.112 0.000 1.097 67 I CB -0.267 37.676 38.000 -0.095 0.000 1.048 67 I HN 0.218 nan 8.210 nan 0.000 0.393 68 G N 1.376 110.339 108.800 0.272 0.000 2.246 68 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 68 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 68 G C -0.250 174.895 174.900 0.407 0.000 1.055 68 G CA 0.251 45.522 45.100 0.285 0.000 0.851 68 G HN 0.609 nan 8.290 nan 0.000 0.500 69 W N 0.828 122.207 121.300 0.131 0.000 3.364 69 W HA 0.512 5.172 4.660 0.000 0.000 0.397 69 W C 1.348 178.004 176.519 0.229 0.000 1.107 69 W CA 0.424 57.877 57.345 0.179 0.000 1.892 69 W CB -0.250 29.321 29.460 0.185 0.000 1.027 69 W HN 1.272 nan 8.180 nan 0.000 0.761 70 G N 0.465 109.426 108.800 0.268 0.000 2.660 70 G HA2 -0.037 3.923 3.960 0.000 0.000 0.247 70 G HA3 -0.037 3.923 3.960 0.000 0.000 0.247 70 G C -0.102 174.797 174.900 -0.003 0.000 1.328 70 G CA -0.504 44.657 45.100 0.102 0.000 0.884 70 G HN 0.318 nan 8.290 nan 0.000 0.531 71 T N -3.226 111.251 114.554 -0.130 0.000 2.942 71 T HA 0.838 5.188 4.350 0.000 0.000 0.289 71 T C -0.507 174.071 174.700 -0.203 0.000 1.044 71 T CA -0.069 61.971 62.100 -0.100 0.000 1.023 71 T CB 2.140 70.986 68.868 -0.038 0.000 1.123 71 T HN 2.143 nan 8.240 nan 0.000 0.512 72 V N 1.362 121.242 119.914 -0.056 0.000 2.925 72 V HA 0.837 4.957 4.120 0.000 0.000 0.311 72 V C -0.772 175.325 176.094 0.004 0.000 1.104 72 V CA -0.228 62.065 62.300 -0.013 0.000 0.954 72 V CB 2.435 34.365 31.823 0.178 0.000 1.022 72 V HN 1.465 nan 8.190 nan 0.000 0.427 73 T N 4.727 119.268 114.554 -0.020 0.000 2.841 73 T HA 0.715 5.065 4.350 0.000 0.000 0.285 73 T C -0.779 173.896 174.700 -0.041 0.000 0.991 73 T CA -0.599 61.490 62.100 -0.019 0.000 0.966 73 T CB 1.084 69.940 68.868 -0.020 0.000 0.962 73 T HN 0.578 nan 8.240 nan 0.000 0.438 74 L N 2.388 123.601 121.223 -0.017 0.000 2.360 74 L HA 0.717 5.057 4.340 0.000 0.000 0.271 74 L C 0.401 177.266 176.870 -0.008 0.000 1.057 74 L CA -0.853 53.977 54.840 -0.017 0.000 0.803 74 L CB 1.293 43.370 42.059 0.030 0.000 1.207 74 L HN 0.753 nan 8.230 nan 0.000 0.445 75 E N 2.503 122.697 120.200 -0.009 0.000 2.334 75 E HA 0.179 4.529 4.350 0.000 0.000 0.280 75 E C -1.624 174.995 176.600 0.030 0.000 0.899 75 E CA -0.609 55.794 56.400 0.005 0.000 0.813 75 E CB 2.058 31.750 29.700 -0.014 0.000 1.318 75 E HN 0.443 nan 8.360 nan 0.000 0.399 76 L N 6.667 127.922 121.223 0.054 0.000 2.433 76 L HA 0.247 4.587 4.340 0.000 0.000 0.275 76 L C -0.933 175.973 176.870 0.060 0.000 1.128 76 L CA 0.212 55.096 54.840 0.074 0.000 0.875 76 L CB 0.097 42.209 42.059 0.088 0.000 1.171 76 L HN 0.659 nan 8.230 nan 0.000 0.463 77 L N 5.538 126.801 121.223 0.065 0.000 2.270 77 L HA 0.202 4.542 4.340 0.000 0.000 0.286 77 L C 1.558 178.458 176.870 0.050 0.000 1.059 77 L CA -0.336 54.541 54.840 0.062 0.000 0.839 77 L CB 1.077 43.188 42.059 0.086 0.000 1.221 77 L HN 0.650 nan 8.230 nan 0.000 0.431 78 S N 0.943 116.669 115.700 0.043 0.000 2.440 78 S HA -0.145 4.325 4.470 0.000 0.000 0.238 78 S C 1.729 176.346 174.600 0.028 0.000 1.010 78 S CA 1.294 59.516 58.200 0.038 0.000 0.972 78 S CB -0.102 63.118 63.200 0.034 0.000 0.774 78 S HN 0.763 nan 8.310 nan 0.000 0.501 79 E N 1.931 122.144 120.200 0.022 0.000 2.122 79 E HA -0.099 4.251 4.350 0.000 0.000 0.190 79 E C 0.466 177.066 176.600 -0.000 0.000 0.977 79 E CA 0.970 57.376 56.400 0.010 0.000 0.820 79 E CB -0.503 29.201 29.700 0.007 0.000 0.770 79 E HN 0.460 nan 8.360 nan 0.000 0.462 80 D N 0.747 121.146 120.400 -0.002 0.000 2.354 80 D HA -0.002 4.638 4.640 0.000 0.000 0.209 80 D C 0.217 176.500 176.300 -0.030 0.000 1.015 80 D CA 0.148 54.132 54.000 -0.025 0.000 0.867 80 D CB -0.057 40.722 40.800 -0.035 0.000 0.933 80 D HN 0.093 nan 8.370 nan 0.000 0.520 81 Q N 0.118 119.919 119.800 0.002 0.000 2.461 81 Q HA -0.189 4.152 4.340 0.000 0.000 0.273 81 Q C -0.169 175.832 176.000 0.002 0.000 1.163 81 Q CA 0.801 56.615 55.803 0.019 0.000 0.929 81 Q CB -1.706 27.048 28.738 0.027 0.000 1.334 81 Q HN 0.402 nan 8.270 nan 0.000 0.499 82 S N -0.456 115.247 115.700 0.005 0.000 2.722 82 S HA 0.806 5.276 4.470 0.000 0.000 0.292 82 S C -0.555 174.095 174.600 0.083 0.000 1.135 82 S CA -0.867 57.345 58.200 0.020 0.000 1.003 82 S CB 2.089 65.307 63.200 0.031 0.000 1.067 82 S HN 0.448 nan 8.310 nan 0.000 0.546 83 L N 1.854 123.144 121.223 0.112 0.000 2.482 83 L HA 0.558 4.898 4.340 0.000 0.000 0.269 83 L C -0.440 176.427 176.870 -0.005 0.000 0.967 83 L CA -0.541 54.348 54.840 0.082 0.000 0.851 83 L CB 1.866 43.994 42.059 0.116 0.000 1.242 83 L HN 0.958 nan 8.230 nan 0.000 0.404 84 R N 5.970 126.391 120.500 -0.132 0.000 2.297 84 R HA 0.657 4.997 4.340 0.000 0.000 0.308 84 R C -1.466 174.643 176.300 -0.319 0.000 1.029 84 R CA -0.551 55.259 56.100 -0.483 0.000 0.929 84 R CB 0.960 30.843 30.300 -0.696 0.000 1.046 84 R HN 0.732 nan 8.270 nan 0.000 0.461 85 I N 4.633 124.983 120.570 -0.368 0.000 2.382 85 I HA 0.244 4.414 4.170 0.000 0.000 0.286 85 I C -0.755 175.205 176.117 -0.261 0.000 1.002 85 I CA -1.208 59.910 61.300 -0.303 0.000 1.135 85 I CB 2.035 39.792 38.000 -0.405 0.000 1.288 85 I HN 0.414 nan 8.210 nan 0.000 0.448 86 V N 5.843 125.654 119.914 -0.171 0.000 2.350 86 V HA 0.271 4.391 4.120 0.000 0.000 0.285 86 V C -0.531 175.563 176.094 -0.001 0.000 1.014 86 V CA -0.576 61.676 62.300 -0.080 0.000 0.831 86 V CB 1.354 33.137 31.823 -0.067 0.000 1.000 86 V HN 0.657 nan 8.190 nan 0.000 0.433 87 H N 4.060 123.105 119.070 -0.041 0.000 2.587 87 H HA 0.493 5.049 4.556 0.000 0.000 0.325 87 H C -0.287 175.079 175.328 0.063 0.000 1.012 87 H CA -0.591 55.486 56.048 0.048 0.000 1.213 87 H CB 1.090 30.925 29.762 0.121 0.000 1.431 87 H HN 0.630 nan 8.280 nan 0.000 0.492 88 E N 3.795 123.981 120.200 -0.024 0.000 2.319 88 E HA 0.070 4.420 4.350 0.000 0.000 0.268 88 E C 0.044 176.713 176.600 0.115 0.000 1.050 88 E CA -0.684 55.746 56.400 0.051 0.000 0.878 88 E CB 0.686 30.380 29.700 -0.011 0.000 1.066 88 E HN 0.744 nan 8.360 nan 0.000 0.406 89 N N 0.899 119.676 118.700 0.128 0.000 2.671 89 N HA -0.216 4.524 4.740 0.000 0.000 0.261 89 N C -0.517 175.093 175.510 0.165 0.000 1.053 89 N CA 0.319 53.433 53.050 0.106 0.000 0.732 89 N CB -1.200 37.325 38.487 0.063 0.000 0.887 89 N HN 0.398 nan 8.380 nan 0.000 0.546 90 L N 1.133 122.458 121.223 0.170 0.000 2.455 90 L HA 0.280 4.620 4.340 0.000 0.000 0.272 90 L C -1.745 175.048 176.870 -0.128 0.000 1.174 90 L CA -0.703 54.144 54.840 0.011 0.000 0.869 90 L CB 0.280 42.299 42.059 -0.066 0.000 1.130 90 L HN 0.038 nan 8.230 nan 0.000 0.474 91 P HA 0.020 nan 4.420 nan 0.000 0.266 91 P C -1.308 175.874 177.300 -0.196 0.000 1.215 91 P CA 0.106 63.013 63.100 -0.323 0.000 0.763 91 P CB 0.379 31.708 31.700 -0.619 0.000 0.806 92 Q N 2.621 122.366 119.800 -0.093 0.000 2.286 92 Q HA 0.321 4.661 4.340 0.000 0.000 0.257 92 Q C -0.179 175.805 176.000 -0.028 0.000 0.941 92 Q CA -0.442 55.338 55.803 -0.038 0.000 0.912 92 Q CB 0.620 29.351 28.738 -0.013 0.000 1.192 92 Q HN 0.346 nan 8.270 nan 0.000 0.410 93 V N 1.326 121.236 119.914 -0.007 0.000 2.468 93 V HA 0.713 4.833 4.120 0.000 0.000 0.256 93 V C 0.183 176.250 176.094 -0.044 0.000 0.998 93 V CA 0.131 62.416 62.300 -0.024 0.000 1.114 93 V CB -0.189 31.616 31.823 -0.030 0.000 1.378 93 V HN 0.987 nan 8.190 nan 0.000 0.573 94 G N 2.553 111.346 108.800 -0.012 0.000 2.627 94 G HA2 -0.102 3.858 3.960 0.000 0.000 0.214 94 G HA3 -0.102 3.858 3.960 0.000 0.000 0.214 94 G C 0.422 175.354 174.900 0.053 0.000 1.331 94 G CA 0.131 45.241 45.100 0.016 0.000 0.891 94 G HN 1.716 nan 8.290 nan 0.000 0.539 95 S N -0.241 115.528 115.700 0.114 0.000 2.577 95 S HA 0.646 5.116 4.470 0.000 0.000 0.219 95 S C 1.112 175.757 174.600 0.075 0.000 0.962 95 S CA 1.280 59.544 58.200 0.106 0.000 0.921 95 S CB 0.316 63.604 63.200 0.146 0.000 0.789 95 S HN 2.152 nan 8.310 nan 0.000 0.497 96 A N 1.052 123.906 122.820 0.056 0.000 2.313 96 A HA 0.756 5.076 4.320 0.000 0.000 0.261 96 A C 1.041 178.734 177.584 0.181 0.000 1.090 96 A CA 0.127 52.187 52.037 0.039 0.000 0.807 96 A CB -0.488 18.447 19.000 -0.107 0.000 1.055 96 A HN 1.640 nan 8.150 nan 0.000 0.492 97 G N -0.020 108.911 108.800 0.218 0.000 2.661 97 G HA2 0.233 4.193 3.960 0.000 0.000 0.685 97 G HA3 0.233 4.193 3.960 0.000 0.000 0.685 97 G C -1.095 173.845 174.900 0.067 0.000 1.298 97 G CA -0.213 44.991 45.100 0.172 0.000 0.855 97 G HN 1.046 nan 8.290 nan 0.000 0.560 98 E N 1.030 121.248 120.200 0.031 0.000 2.220 98 E HA 0.584 4.934 4.350 0.000 0.000 0.256 98 E C -2.284 174.321 176.600 0.009 0.000 0.881 98 E CA -1.388 55.019 56.400 0.012 0.000 0.766 98 E CB 1.997 31.695 29.700 -0.003 0.000 1.187 98 E HN 0.520 nan 8.360 nan 0.000 0.419 99 P HA 0.210 nan 4.420 nan 0.000 0.279 99 P C -0.562 176.757 177.300 0.031 0.000 1.276 99 P CA -0.862 62.249 63.100 0.018 0.000 0.801 99 P CB 0.647 32.357 31.700 0.016 0.000 1.127 100 S N 0.065 115.783 115.700 0.030 0.000 2.784 100 S HA 0.269 4.739 4.470 0.000 0.000 0.322 100 S C 1.393 176.022 174.600 0.047 0.000 1.234 100 S CA 1.124 59.349 58.200 0.040 0.000 1.064 100 S CB -1.213 62.008 63.200 0.035 0.000 0.787 100 S HN 0.968 nan 8.310 nan 0.000 0.506 101 G N 2.439 111.278 108.800 0.065 0.000 2.231 101 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 101 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 101 G C 0.557 175.498 174.900 0.067 0.000 0.996 101 G CA 0.144 45.279 45.100 0.058 0.000 0.645 101 G HN 1.053 nan 8.290 nan 0.000 0.498 102 T N -3.141 111.460 114.554 0.079 0.000 3.214 102 T HA 0.250 4.600 4.350 0.000 0.000 0.264 102 T C 1.410 176.166 174.700 0.094 0.000 1.012 102 T CA 0.624 62.759 62.100 0.058 0.000 0.901 102 T CB -0.124 68.759 68.868 0.026 0.000 1.070 102 T HN 0.466 nan 8.240 nan 0.000 0.561 103 W N 1.436 122.710 121.300 -0.043 0.000 2.290 103 W HA -0.135 4.525 4.660 0.000 0.000 0.318 103 W C 1.196 177.692 176.519 -0.038 0.000 1.248 103 W CA 0.909 58.230 57.345 -0.039 0.000 1.263 103 W CB -0.310 29.131 29.460 -0.032 0.000 1.147 103 W HN 0.258 nan 8.180 nan 0.000 0.494 104 L N 0.937 122.242 121.223 0.136 0.000 2.622 104 L HA 0.046 4.386 4.340 0.000 0.000 0.233 104 L C 2.320 179.147 176.870 -0.071 0.000 1.156 104 L CA 1.300 56.142 54.840 0.003 0.000 0.866 104 L CB -2.040 40.014 42.059 -0.009 0.000 0.980 104 L HN 0.157 nan 8.230 nan 0.000 0.448 105 A N 0.707 123.474 122.820 -0.088 0.000 1.858 105 A HA -0.095 4.225 4.320 0.000 0.000 0.216 105 A C 0.059 177.590 177.584 -0.088 0.000 1.190 105 A CA 1.224 53.212 52.037 -0.081 0.000 0.617 105 A CB -1.647 17.317 19.000 -0.060 0.000 0.827 105 A HN 0.305 nan 8.150 nan 0.000 0.443 106 P HA -0.166 nan 4.420 nan 0.000 0.218 106 P C 1.575 178.807 177.300 -0.113 0.000 1.150 106 P CA 1.562 64.579 63.100 -0.137 0.000 0.841 106 P CB -0.200 31.369 31.700 -0.219 0.000 0.784 107 V N -0.600 119.254 119.914 -0.100 0.000 2.255 107 V HA -0.253 3.867 4.120 0.000 0.000 0.247 107 V C 2.467 178.517 176.094 -0.074 0.000 1.051 107 V CA 1.721 63.989 62.300 -0.053 0.000 1.018 107 V CB -1.314 30.566 31.823 0.094 0.000 0.641 107 V HN 0.097 nan 8.190 nan 0.000 0.445 108 L N -0.349 120.856 121.223 -0.030 0.000 2.081 108 L HA -0.251 4.089 4.340 0.000 0.000 0.212 108 L C 2.607 179.496 176.870 0.033 0.000 1.080 108 L CA 1.785 56.606 54.840 -0.030 0.000 0.754 108 L CB -0.722 41.354 42.059 0.029 0.000 0.893 108 L HN 0.440 nan 8.230 nan 0.000 0.433 109 E N -0.071 120.137 120.200 0.014 0.000 2.085 109 E HA -0.197 4.153 4.350 0.000 0.000 0.194 109 E C 2.202 178.793 176.600 -0.015 0.000 0.994 109 E CA 1.184 57.600 56.400 0.026 0.000 0.801 109 E CB -0.288 29.408 29.700 -0.006 0.000 0.743 109 E HN 0.587 nan 8.360 nan 0.000 0.453 110 G N 1.092 109.842 108.800 -0.083 0.000 2.402 110 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 110 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 110 G C 1.514 176.282 174.900 -0.220 0.000 1.162 110 G CA 0.344 45.371 45.100 -0.121 0.000 0.777 110 G HN 0.093 nan 8.290 nan 0.000 0.539 111 L N -0.260 120.743 121.223 -0.367 0.000 1.970 111 L HA -0.016 4.324 4.340 0.000 0.000 0.212 111 L C 2.657 179.047 176.870 -0.799 0.000 1.071 111 L CA 1.658 56.030 54.840 -0.780 0.000 0.751 111 L CB -0.877 40.580 42.059 -1.003 0.000 0.889 111 L HN 0.297 nan 8.230 nan 0.000 0.432 112 Y N -0.139 119.972 120.300 -0.315 0.000 2.224 112 Y HA -0.101 4.449 4.550 0.000 0.000 0.289 112 Y C 2.480 178.408 175.900 0.046 0.000 1.146 112 Y CA 1.368 59.447 58.100 -0.034 0.000 1.182 112 Y CB -1.264 37.232 38.460 0.059 0.000 0.983 112 Y HN 0.278 nan 8.280 nan 0.000 0.524 113 G N -0.529 108.347 108.800 0.126 0.000 2.440 113 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 113 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 113 G C 1.784 176.741 174.900 0.095 0.000 1.154 113 G CA 1.138 46.307 45.100 0.115 0.000 0.767 113 G HN 0.204 nan 8.290 nan 0.000 0.552 114 R N -0.336 120.170 120.500 0.009 0.000 2.062 114 R HA -0.025 4.315 4.340 0.000 0.000 0.231 114 R C 2.255 178.662 176.300 0.179 0.000 1.136 114 R CA 1.264 57.385 56.100 0.034 0.000 0.948 114 R CB -0.869 29.391 30.300 -0.067 0.000 0.845 114 R HN 0.430 nan 8.270 nan 0.000 0.430 115 W N 0.073 121.378 121.300 0.008 0.000 2.317 115 W HA -0.140 4.520 4.660 0.000 0.000 0.318 115 W C 2.194 178.732 176.519 0.031 0.000 1.227 115 W CA 1.093 58.443 57.345 0.008 0.000 1.269 115 W CB -1.160 28.302 29.460 0.003 0.000 1.155 115 W HN -0.012 nan 8.180 nan 0.000 0.484 116 V N -0.158 119.964 119.914 0.346 0.000 2.515 116 V HA -0.266 3.854 4.120 0.000 0.000 0.250 116 V C 2.158 178.333 176.094 0.135 0.000 1.058 116 V CA 2.246 64.689 62.300 0.238 0.000 1.064 116 V CB -1.265 30.758 31.823 0.333 0.000 0.675 116 V HN 0.162 nan 8.190 nan 0.000 0.461 117 T N 0.206 114.851 114.554 0.152 0.000 2.812 117 T HA -0.140 4.210 4.350 0.000 0.000 0.264 117 T C 2.143 176.870 174.700 0.046 0.000 1.042 117 T CA 1.650 63.813 62.100 0.105 0.000 1.140 117 T CB -0.302 68.634 68.868 0.113 0.000 0.870 117 T HN 0.743 nan 8.240 nan 0.000 0.445 118 S N 1.541 117.276 115.700 0.059 0.000 2.423 118 S HA -0.153 4.317 4.470 0.000 0.000 0.238 118 S C 1.002 175.584 174.600 -0.031 0.000 1.028 118 S CA 0.738 58.954 58.200 0.026 0.000 1.000 118 S CB -0.612 62.617 63.200 0.049 0.000 0.797 118 S HN 0.393 nan 8.310 nan 0.000 0.487 119 Q N 1.365 121.118 119.800 -0.078 0.000 2.263 119 Q HA 0.423 4.763 4.340 0.000 0.000 0.270 119 Q C 1.462 177.369 176.000 -0.154 0.000 1.104 119 Q CA 0.526 56.230 55.803 -0.165 0.000 0.909 119 Q CB 0.689 29.237 28.738 -0.316 0.000 1.214 119 Q HN 0.478 nan 8.270 nan 0.000 0.400 120 A N 4.489 127.244 122.820 -0.108 0.000 1.859 120 A HA -0.181 4.139 4.320 0.000 0.000 0.217 120 A C 1.538 179.078 177.584 -0.073 0.000 1.198 120 A CA 1.737 53.733 52.037 -0.068 0.000 0.629 120 A CB -1.171 17.798 19.000 -0.051 0.000 0.830 120 A HN 0.845 nan 8.150 nan 0.000 0.446 121 G N -1.088 107.646 108.800 -0.111 0.000 3.674 121 G HA2 -0.066 3.894 3.960 0.000 0.000 0.537 121 G HA3 -0.066 3.894 3.960 0.000 0.000 0.537 121 G C 1.494 176.389 174.900 -0.009 0.000 0.871 121 G CA 1.907 46.952 45.100 -0.091 0.000 0.835 121 G HN 1.335 nan 8.290 nan 0.000 1.312 122 A N -1.855 121.008 122.820 0.072 0.000 2.067 122 A HA 0.347 4.667 4.320 0.000 0.000 0.217 122 A C 2.049 179.842 177.584 0.350 0.000 1.156 122 A CA 1.420 53.635 52.037 0.297 0.000 0.683 122 A CB -0.192 19.062 19.000 0.423 0.000 0.808 122 A HN 0.370 nan 8.150 nan 0.000 0.455 123 F N 0.637 120.437 119.950 -0.251 0.000 2.615 123 F HA 0.208 4.735 4.527 0.000 0.000 0.297 123 F C 1.821 177.538 175.800 -0.137 0.000 1.124 123 F CA -0.599 57.083 58.000 -0.531 0.000 1.451 123 F CB -1.288 37.304 39.000 -0.679 0.000 1.103 123 F HN 0.156 nan 8.300 nan 0.000 0.569 124 G N 0.602 109.498 108.800 0.160 0.000 2.187 124 G HA2 -0.047 3.913 3.960 0.000 0.000 0.239 124 G HA3 -0.047 3.913 3.960 0.000 0.000 0.239 124 G C 0.260 175.280 174.900 0.199 0.000 1.200 124 G CA 0.181 45.372 45.100 0.151 0.000 0.888 124 G HN 0.357 nan 8.290 nan 0.000 0.482 125 D N -0.472 120.032 120.400 0.174 0.000 2.746 125 D HA -0.160 4.480 4.640 0.000 0.000 0.236 125 D C -0.446 175.988 176.300 0.224 0.000 1.129 125 D CA 1.034 55.127 54.000 0.154 0.000 0.691 125 D CB -1.129 39.727 40.800 0.093 0.000 1.077 125 D HN 0.414 nan 8.370 nan 0.000 0.432 126 Y N -0.914 119.406 120.300 0.033 0.000 2.387 126 Y HA 0.494 5.044 4.550 0.000 0.000 0.330 126 Y C 0.772 176.685 175.900 0.022 0.000 1.133 126 Y CA -0.923 57.180 58.100 0.005 0.000 1.152 126 Y CB 1.599 40.059 38.460 -0.001 0.000 1.215 126 Y HN -0.076 nan 8.280 nan 0.000 0.466 127 V N 1.015 120.982 119.914 0.088 0.000 2.715 127 V HA 0.763 4.883 4.120 0.000 0.000 0.310 127 V C -0.817 175.326 176.094 0.082 0.000 1.054 127 V CA -1.157 61.185 62.300 0.071 0.000 0.928 127 V CB 1.340 33.172 31.823 0.015 0.000 1.007 127 V HN 0.411 nan 8.190 nan 0.000 0.437 128 V N 3.207 123.174 119.914 0.087 0.000 2.370 128 V HA 0.692 4.812 4.120 0.000 0.000 0.279 128 V C 0.510 176.639 176.094 0.060 0.000 1.029 128 V CA 0.199 62.553 62.300 0.091 0.000 0.870 128 V CB 1.138 33.026 31.823 0.108 0.000 0.984 128 V HN 1.201 nan 8.190 nan 0.000 0.451 129 T N 2.152 116.746 114.554 0.067 0.000 2.861 129 T HA 0.562 4.912 4.350 0.000 0.000 0.287 129 T C -0.424 174.321 174.700 0.075 0.000 1.003 129 T CA -0.877 61.253 62.100 0.050 0.000 0.977 129 T CB 1.740 70.624 68.868 0.028 0.000 0.996 129 T HN 0.664 nan 8.240 nan 0.000 0.448 130 R N 1.987 122.515 120.500 0.047 0.000 2.491 130 R HA 0.150 4.490 4.340 0.000 0.000 0.283 130 R C -0.503 175.838 176.300 0.070 0.000 1.072 130 R CA -0.386 55.745 56.100 0.050 0.000 1.048 130 R CB 0.375 30.685 30.300 0.016 0.000 0.983 130 R HN 0.763 nan 8.270 nan 0.000 0.450 131 D N 4.010 124.476 120.400 0.110 0.000 2.312 131 D HA 0.148 4.788 4.640 0.000 0.000 0.252 131 D C -0.884 175.451 176.300 0.058 0.000 1.150 131 D CA -0.235 53.832 54.000 0.111 0.000 0.870 131 D CB 1.256 42.187 40.800 0.217 0.000 1.153 131 D HN 0.312 nan 8.370 nan 0.000 0.457 132 V N 0.975 120.908 119.914 0.032 0.000 2.558 132 V HA 0.506 4.626 4.120 0.000 0.000 0.261 132 V C -1.313 174.786 176.094 0.009 0.000 0.958 132 V CA -0.913 61.397 62.300 0.017 0.000 0.852 132 V CB 0.917 32.742 31.823 0.004 0.000 1.067 132 V HN 0.286 nan 8.190 nan 0.000 0.468 133 D N 2.531 122.939 120.400 0.014 0.000 2.964 133 D HA 0.731 5.371 4.640 0.000 0.000 0.234 133 D C 0.296 176.601 176.300 0.009 0.000 1.223 133 D CA -0.061 53.943 54.000 0.007 0.000 0.889 133 D CB 2.102 42.904 40.800 0.003 0.000 1.609 133 D HN 0.846 nan 8.370 nan 0.000 0.523 134 A N 2.523 125.345 122.820 0.004 0.000 2.587 134 A HA 0.294 4.614 4.320 0.000 0.000 0.235 134 A C 1.199 178.787 177.584 0.008 0.000 1.044 134 A CA 1.180 53.220 52.037 0.005 0.000 0.754 134 A CB -0.278 18.723 19.000 0.001 0.000 0.968 134 A HN 0.942 nan 8.150 nan 0.000 0.509 135 E N -0.202 120.004 120.200 0.010 0.000 3.916 135 E HA -0.291 4.059 4.350 0.000 0.000 0.331 135 E C -0.033 176.577 176.600 0.017 0.000 0.729 135 E CA 1.581 57.988 56.400 0.012 0.000 1.222 135 E CB -1.719 27.986 29.700 0.009 0.000 1.633 135 E HN 0.665 nan 8.360 nan 0.000 0.437 136 D N -0.275 120.137 120.400 0.021 0.000 2.338 136 D HA 0.115 4.755 4.640 0.000 0.000 0.208 136 D C 1.644 177.961 176.300 0.029 0.000 0.997 136 D CA 0.609 54.628 54.000 0.031 0.000 0.880 136 D CB 0.221 41.046 40.800 0.042 0.000 0.980 136 D HN 0.165 nan 8.370 nan 0.000 0.509 137 L N 1.137 122.374 121.223 0.024 0.000 2.162 137 L HA 0.050 4.390 4.340 0.000 0.000 0.205 137 L C 1.954 178.836 176.870 0.019 0.000 1.086 137 L CA 0.938 55.791 54.840 0.022 0.000 0.778 137 L CB -0.699 41.371 42.059 0.018 0.000 0.928 137 L HN -0.019 nan 8.230 nan 0.000 0.446 138 N N -0.346 118.364 118.700 0.016 0.000 2.331 138 N HA -0.076 4.664 4.740 0.000 0.000 0.180 138 N C 1.750 177.269 175.510 0.015 0.000 1.019 138 N CA 1.152 54.210 53.050 0.014 0.000 0.881 138 N CB 0.291 38.785 38.487 0.012 0.000 0.972 138 N HN 0.331 nan 8.380 nan 0.000 0.435 139 A N 0.945 123.776 122.820 0.017 0.000 1.897 139 A HA -0.021 4.299 4.320 0.000 0.000 0.215 139 A C 1.261 178.856 177.584 0.019 0.000 1.181 139 A CA 0.952 52.999 52.037 0.018 0.000 0.620 139 A CB -0.460 18.552 19.000 0.020 0.000 0.821 139 A HN 0.113 nan 8.150 nan 0.000 0.443 140 V N -3.672 116.255 119.914 0.021 0.000 2.834 140 V HA 0.606 4.726 4.120 0.000 0.000 0.313 140 V C -2.901 173.208 176.094 0.023 0.000 1.060 140 V CA -2.887 59.427 62.300 0.023 0.000 0.989 140 V CB 0.727 32.565 31.823 0.026 0.000 1.041 140 V HN 0.122 nan 8.190 nan 0.000 0.459 141 P HA 0.175 nan 4.420 nan 0.000 0.269 141 P C 0.736 178.053 177.300 0.028 0.000 1.217 141 P CA -0.177 62.938 63.100 0.025 0.000 0.783 141 P CB 0.338 32.054 31.700 0.025 0.000 0.898 142 R N 1.279 121.795 120.500 0.026 0.000 2.115 142 R HA -0.086 4.254 4.340 0.000 0.000 0.226 142 R C 1.003 177.321 176.300 0.030 0.000 1.100 142 R CA 1.032 57.148 56.100 0.026 0.000 0.980 142 R CB -0.631 29.683 30.300 0.023 0.000 0.875 142 R HN 0.322 nan 8.270 nan 0.000 0.445 143 Q N 1.345 121.165 119.800 0.033 0.000 2.466 143 Q HA 0.092 4.432 4.340 0.000 0.000 0.210 143 Q C -0.209 175.835 176.000 0.073 0.000 0.961 143 Q CA 0.592 56.419 55.803 0.040 0.000 0.953 143 Q CB 0.537 29.294 28.738 0.032 0.000 1.011 143 Q HN 0.259 nan 8.270 nan 0.000 0.516 144 T N 1.153 115.748 114.554 0.067 0.000 2.771 144 T HA 0.463 4.813 4.350 0.000 0.000 0.291 144 T C -0.054 174.689 174.700 0.070 0.000 0.954 144 T CA -0.315 61.837 62.100 0.087 0.000 1.045 144 T CB 0.791 69.696 68.868 0.061 0.000 0.917 144 T HN -0.086 nan 8.240 nan 0.000 0.484 145 I N 3.656 124.281 120.570 0.090 0.000 2.406 145 I HA 0.449 4.619 4.170 0.000 0.000 0.290 145 I C -0.361 175.778 176.117 0.037 0.000 0.999 145 I CA -0.514 60.814 61.300 0.045 0.000 1.124 145 I CB 1.517 39.518 38.000 0.002 0.000 1.289 145 I HN 0.574 nan 8.210 nan 0.000 0.441 146 I N 7.144 127.724 120.570 0.016 0.000 2.378 146 I HA 0.508 4.678 4.170 0.000 0.000 0.291 146 I C -0.432 175.675 176.117 -0.017 0.000 0.992 146 I CA -0.311 60.977 61.300 -0.020 0.000 1.154 146 I CB 1.171 39.175 38.000 0.006 0.000 1.315 146 I HN 0.431 nan 8.210 nan 0.000 0.448 147 M N 5.335 124.869 119.600 -0.109 0.000 2.690 147 M HA 0.536 5.016 4.480 0.000 0.000 0.302 147 M C -1.384 174.799 176.300 -0.195 0.000 1.234 147 M CA -0.480 54.789 55.300 -0.051 0.000 0.853 147 M CB 2.403 34.975 32.600 -0.047 0.000 1.748 147 M HN 0.263 nan 8.290 nan 0.000 0.469 148 Y N 0.483 120.774 120.300 -0.014 0.000 2.562 148 Y HA 0.729 5.279 4.550 0.000 0.000 0.343 148 Y C -0.733 175.171 175.900 0.008 0.000 1.025 148 Y CA -0.821 57.273 58.100 -0.010 0.000 1.082 148 Y CB 2.228 40.674 38.460 -0.023 0.000 1.264 148 Y HN 0.584 nan 8.280 nan 0.000 0.478 149 M N 3.475 123.176 119.600 0.168 0.000 2.022 149 M HA 0.465 4.945 4.480 0.000 0.000 0.298 149 M C -1.524 174.811 176.300 0.057 0.000 0.909 149 M CA -0.157 55.240 55.300 0.161 0.000 0.914 149 M CB 0.546 33.279 32.600 0.223 0.000 1.486 149 M HN 0.575 nan 8.290 nan 0.000 0.415 150 R N 2.134 122.561 120.500 -0.121 0.000 2.873 150 R HA 0.689 5.029 4.340 0.000 0.000 0.264 150 R C -0.997 174.861 176.300 -0.738 0.000 1.026 150 R CA -1.244 54.615 56.100 -0.400 0.000 1.002 150 R CB 2.034 32.206 30.300 -0.213 0.000 1.174 150 R HN 0.474 nan 8.270 nan 0.000 0.488 151 V N 2.607 121.978 119.914 -0.905 0.000 2.572 151 V HA 0.090 4.210 4.120 0.000 0.000 0.291 151 V C 0.415 176.327 176.094 -0.303 0.000 1.039 151 V CA -0.116 61.752 62.300 -0.719 0.000 1.055 151 V CB 0.404 31.919 31.823 -0.513 0.000 0.969 151 V HN 0.722 nan 8.190 nan 0.000 0.482 152 R N 5.499 125.898 120.500 -0.168 0.000 2.590 152 R HA 0.434 4.774 4.340 0.000 0.000 0.274 152 R C -0.055 176.194 176.300 -0.085 0.000 1.061 152 R CA 0.419 56.464 56.100 -0.092 0.000 1.081 152 R CB 0.694 30.973 30.300 -0.034 0.000 0.984 152 R HN 0.869 nan 8.270 nan 0.000 0.448 153 S N 1.751 117.402 115.700 -0.081 0.000 2.648 153 S HA 0.647 5.117 4.470 0.000 0.000 0.305 153 S C -0.645 173.901 174.600 -0.091 0.000 1.094 153 S CA -0.682 57.469 58.200 -0.081 0.000 0.983 153 S CB 1.810 64.960 63.200 -0.084 0.000 1.101 153 S HN 0.837 nan 8.310 nan 0.000 0.514 154 S N -0.294 115.339 115.700 -0.111 0.000 2.677 154 S HA 0.926 5.396 4.470 0.000 0.000 0.304 154 S C -0.791 173.637 174.600 -0.288 0.000 1.108 154 S CA -0.923 57.190 58.200 -0.145 0.000 0.944 154 S CB 1.400 64.544 63.200 -0.094 0.000 1.127 154 S HN 1.695 nan 8.310 nan 0.000 0.511 155 A N 0.394 122.991 122.820 -0.372 0.000 2.414 155 A HA 0.685 5.005 4.320 0.000 0.000 0.286 155 A C 0.378 177.718 177.584 -0.407 0.000 1.073 155 A CA -0.230 51.210 52.037 -0.997 0.000 0.727 155 A CB 1.367 19.839 19.000 -0.880 0.000 1.215 155 A HN 0.885 nan 8.150 nan 0.000 0.430 156 T N 0.510 115.077 114.554 0.022 0.000 2.755 156 T HA -0.044 4.306 4.350 0.000 0.000 0.251 156 T C 1.491 176.596 174.700 0.676 0.000 1.044 156 T CA 1.965 64.366 62.100 0.501 0.000 1.154 156 T CB -0.569 68.528 68.868 0.383 0.000 0.866 156 T HN 0.762 nan 8.240 nan 0.000 0.416 157 H N 0.414 119.716 119.070 0.387 0.000 2.387 157 H HA -0.086 4.470 4.556 0.000 0.000 0.299 157 H C 2.087 177.542 175.328 0.213 0.000 1.099 157 H CA 1.602 57.692 56.048 0.069 0.000 1.315 157 H CB -0.380 29.247 29.762 -0.225 0.000 1.380 157 H HN 0.683 nan 8.280 nan 0.000 0.513 158 H N -0.120 119.131 119.070 0.301 0.000 2.561 158 H HA -0.066 4.491 4.556 0.000 0.000 0.278 158 H C 0.618 176.131 175.328 0.308 0.000 1.014 158 H CA 0.061 56.234 56.048 0.209 0.000 1.211 158 H CB -0.270 29.547 29.762 0.093 0.000 1.365 158 H HN 0.326 nan 8.280 nan 0.000 0.594 159 H N 1.310 120.617 119.070 0.395 0.000 2.800 159 H HA 0.202 4.758 4.556 0.000 0.000 0.291 159 H C -0.804 174.726 175.328 0.336 0.000 1.076 159 H CA -0.492 55.725 56.048 0.282 0.000 1.452 159 H CB -0.086 29.773 29.762 0.161 0.000 1.461 159 H HN 0.198 nan 8.280 nan 0.000 0.488 160 H N 2.557 121.738 119.070 0.184 0.000 2.894 160 H HA 0.420 4.976 4.556 0.000 0.000 0.368 160 H C -0.380 175.068 175.328 0.200 0.000 1.181 160 H CA -0.047 56.011 56.048 0.017 0.000 1.146 160 H CB 0.893 30.709 29.762 0.091 0.000 1.839 160 H HN 0.928 nan 8.280 nan 0.000 0.557 161 H N 0.000 119.124 119.070 0.090 0.000 2.539 161 H HA 0.000 4.556 4.556 0.000 0.000 0.296 161 H CA 0.000 56.111 56.048 0.104 0.000 1.023 161 H CB 0.000 29.841 29.762 0.132 0.000 1.292 161 H HN 0.000 nan 8.280 nan 0.000 0.496