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 3ll8_1_B DATA FIRST_RESID 15 DATA SEQUENCE DADEIKRLGK RFKKLDLDNS GSLSVEEFMS LPELQQNPLV QRVIDIFDTD DATA SEQUENCE GNGEVDFKEF IEGVSQFSVK GDKEQKLRFA FRIYDMDKDG YISNGELFQV DATA SEQUENCE LKMMVGNNLK DTQLQQIVDK TIINADKDGD GRISFEEFCA VVGGLDIHKK DATA SEQUENCE MVVDV 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.305 176.300 0.009 0.000 2.045 15 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 15 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 16 A N 1.127 123.956 122.820 0.016 0.000 1.884 16 A HA 0.030 4.350 4.320 0.001 0.000 0.212 16 A C 1.159 178.765 177.584 0.037 0.000 1.265 16 A CA 0.748 52.800 52.037 0.025 0.000 0.626 16 A CB -0.080 18.932 19.000 0.019 0.000 0.943 16 A HN 0.525 nan 8.150 nan 0.000 0.466 17 D N -0.209 120.212 120.400 0.034 0.000 2.347 17 D HA -0.026 4.614 4.640 0.001 0.000 0.213 17 D C 1.349 177.680 176.300 0.053 0.000 0.985 17 D CA 0.784 54.809 54.000 0.042 0.000 0.879 17 D CB -0.004 40.815 40.800 0.033 0.000 0.919 17 D HN 0.429 nan 8.370 nan 0.000 0.526 18 E N 0.845 121.072 120.200 0.046 0.000 2.158 18 E HA -0.007 4.343 4.350 0.001 0.000 0.191 18 E C 2.199 178.844 176.600 0.075 0.000 0.982 18 E CA 0.264 56.693 56.400 0.049 0.000 0.823 18 E CB -0.103 29.612 29.700 0.024 0.000 0.766 18 E HN 0.323 nan 8.360 nan 0.000 0.468 19 I N 0.779 121.396 120.570 0.079 0.000 2.252 19 I HA -0.253 3.917 4.170 0.001 0.000 0.245 19 I C 2.018 178.272 176.117 0.229 0.000 1.102 19 I CA 1.097 62.480 61.300 0.137 0.000 1.385 19 I CB -0.183 37.886 38.000 0.114 0.000 1.064 19 I HN 0.032 nan 8.210 nan 0.000 0.414 20 K N 0.611 121.100 120.400 0.148 0.000 2.097 20 K HA -0.155 4.165 4.320 0.001 0.000 0.206 20 K C 2.292 178.969 176.600 0.129 0.000 1.049 20 K CA 1.317 57.678 56.287 0.122 0.000 0.933 20 K CB -0.111 32.432 32.500 0.072 0.000 0.717 20 K HN 0.249 nan 8.250 nan 0.000 0.442 21 R N 0.647 121.222 120.500 0.125 0.000 2.073 21 R HA -0.002 4.339 4.340 0.001 0.000 0.229 21 R C 2.328 178.744 176.300 0.192 0.000 1.120 21 R CA 0.882 57.057 56.100 0.126 0.000 0.967 21 R CB -0.231 30.127 30.300 0.097 0.000 0.862 21 R HN 0.117 nan 8.270 nan 0.000 0.436 22 L N -0.357 121.017 121.223 0.251 0.000 2.042 22 L HA -0.132 4.208 4.340 0.001 0.000 0.210 22 L C 2.519 179.712 176.870 0.538 0.000 1.076 22 L CA 1.529 56.616 54.840 0.410 0.000 0.749 22 L CB -1.003 41.276 42.059 0.367 0.000 0.893 22 L HN 0.422 nan 8.230 nan 0.000 0.432 23 G N 0.080 109.165 108.800 0.476 0.000 2.469 23 G HA2 -0.307 3.653 3.960 0.001 0.000 0.219 23 G HA3 -0.307 3.653 3.960 0.001 0.000 0.219 23 G C 1.696 176.679 174.900 0.138 0.000 1.150 23 G CA 0.904 46.120 45.100 0.192 0.000 0.763 23 G HN 0.311 nan 8.290 nan 0.000 0.561 24 K N -0.018 120.462 120.400 0.133 0.000 2.009 24 K HA -0.086 4.234 4.320 0.001 0.000 0.210 24 K C 2.802 179.461 176.600 0.099 0.000 1.049 24 K CA 1.385 57.725 56.287 0.089 0.000 0.929 24 K CB -0.181 32.364 32.500 0.075 0.000 0.714 24 K HN 0.167 nan 8.250 nan 0.000 0.440 25 R N -0.361 120.232 120.500 0.154 0.000 2.120 25 R HA -0.134 4.206 4.340 0.001 0.000 0.234 25 R C 2.162 178.496 176.300 0.056 0.000 1.123 25 R CA 1.428 57.605 56.100 0.128 0.000 0.975 25 R CB -0.385 30.042 30.300 0.212 0.000 0.866 25 R HN 0.178 nan 8.270 nan 0.000 0.446 26 F N 1.963 121.873 119.950 -0.067 0.000 2.075 26 F HA -0.189 4.339 4.527 0.000 0.000 0.297 26 F C 1.862 177.536 175.800 -0.209 0.000 1.113 26 F CA 1.615 59.461 58.000 -0.257 0.000 1.218 26 F CB 0.037 38.959 39.000 -0.130 0.000 0.984 26 F HN -0.192 nan 8.300 nan 0.000 0.472 27 K N 0.072 120.500 120.400 0.048 0.000 2.057 27 K HA -0.228 4.093 4.320 0.001 0.000 0.207 27 K C 2.138 178.659 176.600 -0.131 0.000 1.049 27 K CA 1.688 57.943 56.287 -0.053 0.000 0.931 27 K CB -0.289 32.205 32.500 -0.010 0.000 0.714 27 K HN 0.203 nan 8.250 nan 0.000 0.440 28 K N 0.963 121.303 120.400 -0.100 0.000 2.147 28 K HA -0.094 4.226 4.320 0.001 0.000 0.205 28 K C 1.910 178.404 176.600 -0.177 0.000 1.049 28 K CA 0.995 57.217 56.287 -0.107 0.000 0.936 28 K CB 0.042 32.507 32.500 -0.059 0.000 0.722 28 K HN 0.051 nan 8.250 nan 0.000 0.446 29 L N 0.142 121.199 121.223 -0.277 0.000 2.240 29 L HA -0.063 4.278 4.340 0.001 0.000 0.211 29 L C 0.845 177.455 176.870 -0.434 0.000 1.106 29 L CA 0.359 54.974 54.840 -0.376 0.000 0.793 29 L CB -0.033 41.716 42.059 -0.516 0.000 0.927 29 L HN 0.070 nan 8.230 nan 0.000 0.446 30 D N 0.369 120.481 120.400 -0.481 0.000 2.600 30 D HA 0.032 4.672 4.640 0.001 0.000 0.226 30 D C 1.243 177.396 176.300 -0.246 0.000 1.119 30 D CA -0.046 53.697 54.000 -0.428 0.000 1.051 30 D CB 0.382 40.886 40.800 -0.494 0.000 1.106 30 D HN -0.118 nan 8.370 nan 0.000 0.491 31 L N 2.013 123.109 121.223 -0.213 0.000 1.991 31 L HA -0.208 4.133 4.340 0.001 0.000 0.221 31 L C 1.870 178.675 176.870 -0.108 0.000 1.079 31 L CA 1.824 56.580 54.840 -0.141 0.000 0.778 31 L CB -1.042 40.943 42.059 -0.123 0.000 0.893 31 L HN 0.476 nan 8.230 nan 0.000 0.437 32 D N -1.435 118.903 120.400 -0.103 0.000 2.344 32 D HA -0.101 4.539 4.640 0.001 0.000 0.242 32 D C 0.340 176.601 176.300 -0.065 0.000 1.159 32 D CA -0.049 53.908 54.000 -0.072 0.000 0.859 32 D CB -1.019 39.746 40.800 -0.058 0.000 0.925 32 D HN 0.330 nan 8.370 nan 0.000 0.510 33 N N 0.169 118.820 118.700 -0.081 0.000 2.654 33 N HA -0.265 4.475 4.740 0.001 0.000 0.248 33 N C 0.859 176.347 175.510 -0.037 0.000 1.116 33 N CA 1.056 54.068 53.050 -0.063 0.000 0.730 33 N CB -1.440 37.019 38.487 -0.045 0.000 1.040 33 N HN 0.561 nan 8.380 nan 0.000 0.548 34 S N -1.457 114.218 115.700 -0.040 0.000 2.469 34 S HA 0.080 4.551 4.470 0.001 0.000 0.238 34 S C 1.734 176.354 174.600 0.033 0.000 0.998 34 S CA 1.216 59.412 58.200 -0.007 0.000 0.957 34 S CB 0.052 63.246 63.200 -0.009 0.000 0.764 34 S HN 0.891 nan 8.310 nan 0.000 0.514 35 G N -0.441 108.393 108.800 0.058 0.000 2.176 35 G HA2 -0.188 3.773 3.960 0.001 0.000 0.253 35 G HA3 -0.188 3.773 3.960 0.001 0.000 0.253 35 G C 0.094 175.178 174.900 0.307 0.000 0.979 35 G CA 0.121 45.333 45.100 0.186 0.000 0.641 35 G HN 0.798 nan 8.290 nan 0.000 0.530 36 S N -0.928 114.860 115.700 0.147 0.000 2.556 36 S HA 0.750 5.220 4.470 0.001 0.000 0.271 36 S C -1.152 173.412 174.600 -0.060 0.000 1.135 36 S CA -0.729 57.577 58.200 0.176 0.000 0.858 36 S CB 1.891 65.189 63.200 0.164 0.000 1.114 36 S HN 0.384 nan 8.310 nan 0.000 0.468 37 L N 3.017 124.210 121.223 -0.050 0.000 2.272 37 L HA 0.535 4.875 4.340 0.001 0.000 0.289 37 L C 0.613 177.501 176.870 0.031 0.000 1.032 37 L CA -0.226 54.477 54.840 -0.228 0.000 0.810 37 L CB 1.022 42.781 42.059 -0.501 0.000 1.205 37 L HN 0.840 nan 8.230 nan 0.000 0.422 38 S N 2.232 117.917 115.700 -0.025 0.000 2.632 38 S HA 0.418 4.889 4.470 0.001 0.000 0.271 38 S C 1.394 176.108 174.600 0.192 0.000 1.260 38 S CA -0.790 57.457 58.200 0.080 0.000 1.010 38 S CB 1.391 64.601 63.200 0.016 0.000 0.965 38 S HN 0.285 nan 8.310 nan 0.000 0.534 39 V N 1.870 121.904 119.914 0.200 0.000 2.250 39 V HA -0.228 3.892 4.120 0.001 0.000 0.250 39 V C 2.613 178.800 176.094 0.154 0.000 1.060 39 V CA 2.547 64.970 62.300 0.205 0.000 1.030 39 V CB -1.449 30.430 31.823 0.092 0.000 0.643 39 V HN 0.916 nan 8.190 nan 0.000 0.445 40 E N 0.169 120.412 120.200 0.072 0.000 2.114 40 E HA -0.258 4.092 4.350 0.001 0.000 0.199 40 E C 2.146 178.745 176.600 -0.003 0.000 1.008 40 E CA 1.782 58.199 56.400 0.028 0.000 0.810 40 E CB -0.329 29.373 29.700 0.004 0.000 0.739 40 E HN 0.708 nan 8.360 nan 0.000 0.456 41 E N -0.942 119.227 120.200 -0.053 0.000 2.208 41 E HA -0.091 4.259 4.350 0.001 0.000 0.193 41 E C 1.535 177.995 176.600 -0.233 0.000 0.988 41 E CA 0.471 56.764 56.400 -0.179 0.000 0.828 41 E CB -0.088 29.433 29.700 -0.300 0.000 0.763 41 E HN 0.251 nan 8.360 nan 0.000 0.478 42 F N 0.082 119.994 119.950 -0.064 0.000 2.234 42 F HA -0.057 4.471 4.527 0.001 0.000 0.296 42 F C 2.033 177.805 175.800 -0.046 0.000 1.089 42 F CA 0.643 58.611 58.000 -0.054 0.000 1.343 42 F CB 0.013 38.984 39.000 -0.049 0.000 1.040 42 F HN 0.018 nan 8.300 nan 0.000 0.498 43 M N -0.448 119.238 119.600 0.143 0.000 2.686 43 M HA -0.045 4.436 4.480 0.001 0.000 0.246 43 M C 1.837 178.152 176.300 0.025 0.000 1.096 43 M CA 0.730 56.071 55.300 0.068 0.000 1.076 43 M CB -1.509 31.120 32.600 0.049 0.000 1.504 43 M HN -0.030 nan 8.290 nan 0.000 0.524 44 S N 0.299 116.000 115.700 0.002 0.000 2.436 44 S HA 0.080 4.551 4.470 0.001 0.000 0.228 44 S C 0.655 175.245 174.600 -0.016 0.000 1.014 44 S CA 0.154 58.340 58.200 -0.022 0.000 0.950 44 S CB -0.042 63.124 63.200 -0.057 0.000 0.784 44 S HN 0.282 nan 8.310 nan 0.000 0.504 45 L N 3.340 124.561 121.223 -0.002 0.000 2.361 45 L HA 0.244 4.585 4.340 0.001 0.000 0.278 45 L C -1.286 175.590 176.870 0.010 0.000 1.113 45 L CA -1.611 53.232 54.840 0.005 0.000 0.849 45 L CB -0.344 41.729 42.059 0.022 0.000 1.155 45 L HN -0.037 nan 8.230 nan 0.000 0.452 46 P HA -0.114 nan 4.420 nan 0.000 0.221 46 P C 0.588 177.890 177.300 0.003 0.000 1.150 46 P CA 0.912 64.013 63.100 0.002 0.000 0.800 46 P CB 0.408 32.107 31.700 -0.002 0.000 0.787 47 E N -0.544 119.659 120.200 0.005 0.000 2.418 47 E HA -0.039 4.311 4.350 0.001 0.000 0.197 47 E C 1.416 178.017 176.600 0.002 0.000 1.026 47 E CA 0.547 56.949 56.400 0.003 0.000 0.862 47 E CB -0.672 29.030 29.700 0.003 0.000 0.799 47 E HN 0.197 nan 8.360 nan 0.000 0.518 48 L N 0.280 121.508 121.223 0.009 0.000 2.616 48 L HA 0.106 4.446 4.340 0.001 0.000 0.229 48 L C 1.651 178.521 176.870 0.000 0.000 1.110 48 L CA 0.851 55.694 54.840 0.006 0.000 0.884 48 L CB 0.031 42.110 42.059 0.032 0.000 1.115 48 L HN 0.044 nan 8.230 nan 0.000 0.481 49 Q N -1.011 118.791 119.800 0.002 0.000 2.311 49 Q HA -0.118 4.222 4.340 0.001 0.000 0.203 49 Q C 1.112 177.108 176.000 -0.006 0.000 0.954 49 Q CA 0.735 56.539 55.803 0.000 0.000 0.885 49 Q CB 0.209 28.948 28.738 0.002 0.000 0.963 49 Q HN 0.272 nan 8.270 nan 0.000 0.471 50 Q N 0.224 120.019 119.800 -0.009 0.000 2.188 50 Q HA 0.114 4.454 4.340 0.001 0.000 0.212 50 Q C -0.806 175.183 176.000 -0.017 0.000 0.846 50 Q CA -0.076 55.720 55.803 -0.012 0.000 0.989 50 Q CB 0.476 29.208 28.738 -0.009 0.000 1.114 50 Q HN 0.055 nan 8.270 nan 0.000 0.488 51 N N 0.948 119.634 118.700 -0.023 0.000 2.485 51 N HA 0.159 4.900 4.740 0.001 0.000 0.243 51 N C -2.069 173.416 175.510 -0.041 0.000 0.987 51 N CA -1.723 51.307 53.050 -0.032 0.000 0.940 51 N CB 1.406 39.870 38.487 -0.039 0.000 1.122 51 N HN 0.004 nan 8.380 nan 0.000 0.509 52 P HA 0.009 nan 4.420 nan 0.000 0.242 52 P C 0.756 178.019 177.300 -0.063 0.000 1.197 52 P CA 0.339 63.412 63.100 -0.046 0.000 0.765 52 P CB 0.589 32.264 31.700 -0.041 0.000 0.936 53 L N -1.372 119.809 121.223 -0.070 0.000 2.616 53 L HA 0.073 4.413 4.340 0.001 0.000 0.229 53 L C 2.431 179.233 176.870 -0.115 0.000 1.110 53 L CA 0.382 55.169 54.840 -0.088 0.000 0.884 53 L CB -0.507 41.509 42.059 -0.070 0.000 1.115 53 L HN -0.269 nan 8.230 nan 0.000 0.481 54 V N -0.266 119.576 119.914 -0.121 0.000 2.282 54 V HA -0.362 3.759 4.120 0.001 0.000 0.249 54 V C 2.575 178.545 176.094 -0.207 0.000 1.057 54 V CA 2.103 64.296 62.300 -0.180 0.000 1.032 54 V CB -0.437 31.304 31.823 -0.137 0.000 0.645 54 V HN 0.511 nan 8.190 nan 0.000 0.447 55 Q N -0.237 119.479 119.800 -0.141 0.000 2.226 55 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 55 Q C 2.233 178.157 176.000 -0.127 0.000 0.975 55 Q CA 1.518 57.247 55.803 -0.123 0.000 0.866 55 Q CB -0.171 28.523 28.738 -0.075 0.000 0.915 55 Q HN 0.409 nan 8.270 nan 0.000 0.440 56 R N -0.676 119.746 120.500 -0.130 0.000 2.062 56 R HA -0.004 4.336 4.340 0.001 0.000 0.229 56 R C 2.255 178.472 176.300 -0.139 0.000 1.128 56 R CA 1.277 57.297 56.100 -0.134 0.000 0.960 56 R CB -1.033 29.174 30.300 -0.155 0.000 0.855 56 R HN 0.243 nan 8.270 nan 0.000 0.432 57 V N 1.685 121.502 119.914 -0.162 0.000 2.343 57 V HA -0.215 3.906 4.120 0.001 0.000 0.247 57 V C 2.422 178.317 176.094 -0.333 0.000 1.051 57 V CA 1.595 63.784 62.300 -0.185 0.000 1.036 57 V CB -0.466 31.181 31.823 -0.293 0.000 0.654 57 V HN 0.173 nan 8.190 nan 0.000 0.451 58 I N 0.509 120.841 120.570 -0.396 0.000 2.163 58 I HA -0.274 3.897 4.170 0.001 0.000 0.243 58 I C 2.381 178.458 176.117 -0.065 0.000 1.085 58 I CA 2.187 63.283 61.300 -0.340 0.000 1.347 58 I CB -0.508 37.286 38.000 -0.343 0.000 1.044 58 I HN 0.360 nan 8.210 nan 0.000 0.408 59 D N 1.106 121.471 120.400 -0.058 0.000 2.178 59 D HA -0.154 4.487 4.640 0.001 0.000 0.201 59 D C 2.089 178.417 176.300 0.047 0.000 0.980 59 D CA 1.314 55.314 54.000 0.000 0.000 0.842 59 D CB -0.023 40.758 40.800 -0.031 0.000 0.948 59 D HN 0.317 nan 8.370 nan 0.000 0.472 60 I N -0.579 120.025 120.570 0.056 0.000 2.286 60 I HA -0.196 3.974 4.170 0.001 0.000 0.245 60 I C 1.691 177.989 176.117 0.302 0.000 1.104 60 I CA 0.434 61.800 61.300 0.110 0.000 1.397 60 I CB -0.160 37.861 38.000 0.035 0.000 1.072 60 I HN -0.014 nan 8.210 nan 0.000 0.417 61 F N 0.845 120.846 119.950 0.085 0.000 2.186 61 F HA -0.174 4.353 4.527 0.001 0.000 0.299 61 F C 1.483 177.349 175.800 0.110 0.000 1.090 61 F CA 0.821 58.897 58.000 0.128 0.000 1.307 61 F CB -0.837 38.259 39.000 0.160 0.000 1.019 61 F HN 0.043 nan 8.300 nan 0.000 0.489 62 D N 0.161 120.736 120.400 0.292 0.000 2.662 62 D HA -0.024 4.616 4.640 0.001 0.000 0.228 62 D C 1.252 177.626 176.300 0.123 0.000 1.090 62 D CA 0.369 54.483 54.000 0.190 0.000 1.118 62 D CB -0.150 40.740 40.800 0.149 0.000 1.129 62 D HN 0.072 nan 8.370 nan 0.000 0.472 63 T N 0.790 115.409 114.554 0.109 0.000 2.778 63 T HA -0.216 4.134 4.350 0.001 0.000 0.269 63 T C 1.089 175.821 174.700 0.053 0.000 1.050 63 T CA 1.650 63.788 62.100 0.064 0.000 1.137 63 T CB -0.122 68.771 68.868 0.041 0.000 0.860 63 T HN 0.537 nan 8.240 nan 0.000 0.468 64 D N 0.103 120.542 120.400 0.064 0.000 2.339 64 D HA 0.223 4.864 4.640 0.001 0.000 0.217 64 D C 1.398 177.729 176.300 0.052 0.000 1.050 64 D CA 0.519 54.551 54.000 0.053 0.000 0.856 64 D CB -0.816 40.017 40.800 0.054 0.000 0.922 64 D HN 0.367 nan 8.370 nan 0.000 0.518 65 G N 1.909 110.744 108.800 0.058 0.000 2.203 65 G HA2 -0.404 3.557 3.960 0.001 0.000 0.263 65 G HA3 -0.404 3.557 3.960 0.001 0.000 0.263 65 G C 0.888 175.819 174.900 0.052 0.000 1.012 65 G CA 0.639 45.769 45.100 0.050 0.000 0.749 65 G HN 0.595 nan 8.290 nan 0.000 0.512 66 N N 0.139 118.877 118.700 0.064 0.000 2.412 66 N HA 0.293 5.033 4.740 0.001 0.000 0.184 66 N C 1.712 177.261 175.510 0.065 0.000 1.101 66 N CA 1.252 54.339 53.050 0.061 0.000 0.881 66 N CB -0.201 38.324 38.487 0.063 0.000 0.969 66 N HN 1.588 nan 8.380 nan 0.000 0.459 67 G N -0.554 108.291 108.800 0.075 0.000 2.195 67 G HA2 -0.220 3.740 3.960 0.001 0.000 0.224 67 G HA3 -0.220 3.740 3.960 0.001 0.000 0.224 67 G C -0.283 174.680 174.900 0.105 0.000 0.990 67 G CA 0.088 45.233 45.100 0.075 0.000 0.639 67 G HN 0.493 nan 8.290 nan 0.000 0.514 68 E N -0.871 119.406 120.200 0.129 0.000 2.336 68 E HA 0.601 4.951 4.350 0.001 0.000 0.267 68 E C -0.744 175.996 176.600 0.232 0.000 0.906 68 E CA -0.936 55.568 56.400 0.172 0.000 0.781 68 E CB 2.850 32.630 29.700 0.134 0.000 1.261 68 E HN 0.093 nan 8.360 nan 0.000 0.436 69 V N 3.087 123.196 119.914 0.325 0.000 2.318 69 V HA 0.099 4.219 4.120 0.001 0.000 0.271 69 V C -0.244 176.128 176.094 0.463 0.000 1.030 69 V CA -0.579 61.982 62.300 0.435 0.000 0.844 69 V CB 0.499 32.717 31.823 0.658 0.000 1.015 69 V HN 0.680 nan 8.190 nan 0.000 0.460 70 D N 2.937 123.561 120.400 0.373 0.000 2.447 70 D HA 0.098 4.738 4.640 0.001 0.000 0.265 70 D C 0.944 177.435 176.300 0.318 0.000 1.250 70 D CA -0.493 53.726 54.000 0.365 0.000 1.046 70 D CB 0.625 41.557 40.800 0.219 0.000 1.095 70 D HN 0.229 nan 8.370 nan 0.000 0.555 71 F N -0.272 119.594 119.950 -0.140 0.000 2.206 71 F HA 0.028 4.555 4.527 0.001 0.000 0.298 71 F C 2.155 177.878 175.800 -0.128 0.000 1.090 71 F CA 1.350 59.033 58.000 -0.528 0.000 1.323 71 F CB -0.196 38.373 39.000 -0.719 0.000 1.028 71 F HN 0.396 nan 8.300 nan 0.000 0.492 72 K N 0.422 120.767 120.400 -0.092 0.000 2.057 72 K HA -0.208 4.112 4.320 0.001 0.000 0.207 72 K C 1.988 178.513 176.600 -0.125 0.000 1.049 72 K CA 1.923 58.118 56.287 -0.153 0.000 0.931 72 K CB -0.258 32.218 32.500 -0.040 0.000 0.714 72 K HN 0.343 nan 8.250 nan 0.000 0.440 73 E N -0.268 119.934 120.200 0.005 0.000 2.058 73 E HA -0.214 4.137 4.350 0.001 0.000 0.194 73 E C 1.843 178.446 176.600 0.006 0.000 0.997 73 E CA 1.439 57.865 56.400 0.043 0.000 0.801 73 E CB -0.213 29.596 29.700 0.182 0.000 0.746 73 E HN 0.286 nan 8.360 nan 0.000 0.450 74 F N 1.478 121.429 119.950 0.002 0.000 2.069 74 F HA -0.249 4.278 4.527 0.001 0.000 0.298 74 F C 2.018 177.708 175.800 -0.183 0.000 1.113 74 F CA 1.167 59.218 58.000 0.083 0.000 1.214 74 F CB -0.157 39.013 39.000 0.283 0.000 0.978 74 F HN -0.048 nan 8.300 nan 0.000 0.474 75 I N 0.845 121.200 120.570 -0.357 0.000 2.091 75 I HA -0.301 3.870 4.170 0.001 0.000 0.239 75 I C 2.365 178.249 176.117 -0.389 0.000 1.061 75 I CA 1.742 62.774 61.300 -0.446 0.000 1.317 75 I CB -1.600 36.108 38.000 -0.487 0.000 1.031 75 I HN 0.287 nan 8.210 nan 0.000 0.401 76 E N 0.465 120.461 120.200 -0.340 0.000 2.204 76 E HA -0.136 4.214 4.350 0.001 0.000 0.195 76 E C 2.243 178.602 176.600 -0.402 0.000 0.990 76 E CA 1.183 57.408 56.400 -0.293 0.000 0.821 76 E CB -0.292 29.283 29.700 -0.209 0.000 0.750 76 E HN 0.605 nan 8.360 nan 0.000 0.477 77 G N 1.319 109.683 108.800 -0.727 0.000 2.404 77 G HA2 -0.193 3.767 3.960 0.001 0.000 0.215 77 G HA3 -0.193 3.767 3.960 0.001 0.000 0.215 77 G C 1.779 176.278 174.900 -0.668 0.000 1.174 77 G CA 0.415 44.723 45.100 -1.319 0.000 0.780 77 G HN 0.132 nan 8.290 nan 0.000 0.537 78 V N 1.770 121.371 119.914 -0.521 0.000 2.515 78 V HA -0.135 3.986 4.120 0.001 0.000 0.250 78 V C 3.103 179.165 176.094 -0.053 0.000 1.058 78 V CA 2.111 64.309 62.300 -0.171 0.000 1.064 78 V CB -0.062 31.549 31.823 -0.353 0.000 0.675 78 V HN 0.593 nan 8.190 nan 0.000 0.461 79 S N -0.929 114.678 115.700 -0.156 0.000 2.603 79 S HA -0.132 4.338 4.470 0.001 0.000 0.229 79 S C 1.686 176.212 174.600 -0.124 0.000 0.972 79 S CA 0.557 58.689 58.200 -0.115 0.000 0.935 79 S CB -0.235 62.882 63.200 -0.138 0.000 0.769 79 S HN 0.568 nan 8.310 nan 0.000 0.536 80 Q N -0.013 119.686 119.800 -0.168 0.000 2.369 80 Q HA 0.147 4.487 4.340 0.001 0.000 0.206 80 Q C 0.062 175.694 176.000 -0.614 0.000 0.963 80 Q CA 0.759 56.333 55.803 -0.382 0.000 0.894 80 Q CB -0.234 28.200 28.738 -0.507 0.000 0.965 80 Q HN 0.778 nan 8.270 nan 0.000 0.475 81 F N 0.441 120.283 119.950 -0.181 0.000 2.684 81 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 81 F C 0.969 176.718 175.800 -0.084 0.000 1.120 81 F CA -0.597 57.317 58.000 -0.144 0.000 1.332 81 F CB 0.208 39.106 39.000 -0.170 0.000 0.986 81 F HN -0.192 nan 8.300 nan 0.000 0.524 82 S N -0.360 115.348 115.700 0.013 0.000 2.600 82 S HA 0.201 4.672 4.470 0.001 0.000 0.265 82 S C 1.506 176.113 174.600 0.012 0.000 1.325 82 S CA -0.220 57.986 58.200 0.011 0.000 1.002 82 S CB 1.488 64.678 63.200 -0.018 0.000 0.921 82 S HN 0.202 nan 8.310 nan 0.000 0.554 83 V N -0.462 119.463 119.914 0.017 0.000 2.548 83 V HA -0.063 4.057 4.120 0.001 0.000 0.249 83 V C 1.995 178.098 176.094 0.015 0.000 1.055 83 V CA 1.441 63.754 62.300 0.022 0.000 1.065 83 V CB -1.223 30.613 31.823 0.022 0.000 0.681 83 V HN 0.865 nan 8.190 nan 0.000 0.462 84 K N 1.999 122.400 120.400 0.002 0.000 2.148 84 K HA 0.155 4.475 4.320 0.001 0.000 0.204 84 K C 1.438 178.031 176.600 -0.011 0.000 1.050 84 K CA 0.774 57.058 56.287 -0.005 0.000 0.942 84 K CB -0.748 31.745 32.500 -0.012 0.000 0.724 84 K HN 0.623 nan 8.250 nan 0.000 0.446 85 G N 3.259 112.046 108.800 -0.022 0.000 2.178 85 G HA2 -0.092 3.868 3.960 0.001 0.000 0.244 85 G HA3 -0.092 3.868 3.960 0.001 0.000 0.244 85 G C -0.181 174.708 174.900 -0.019 0.000 1.213 85 G CA -0.246 44.833 45.100 -0.036 0.000 0.912 85 G HN 0.295 nan 8.290 nan 0.000 0.474 86 D N 1.550 121.933 120.400 -0.028 0.000 2.433 86 D HA 0.055 4.695 4.640 0.001 0.000 0.255 86 D C 1.323 177.589 176.300 -0.057 0.000 1.226 86 D CA -0.701 53.276 54.000 -0.039 0.000 1.015 86 D CB 0.893 41.667 40.800 -0.043 0.000 1.091 86 D HN 0.366 nan 8.370 nan 0.000 0.527 87 K N -0.114 120.195 120.400 -0.152 0.000 2.032 87 K HA -0.261 4.059 4.320 0.001 0.000 0.209 87 K C 1.897 178.465 176.600 -0.055 0.000 1.048 87 K CA 1.739 57.858 56.287 -0.280 0.000 0.927 87 K CB -0.144 32.036 32.500 -0.533 0.000 0.712 87 K HN 0.605 nan 8.250 nan 0.000 0.441 88 E N 0.526 120.721 120.200 -0.009 0.000 2.110 88 E HA -0.277 4.073 4.350 0.001 0.000 0.193 88 E C 2.159 178.847 176.600 0.146 0.000 0.988 88 E CA 1.336 57.805 56.400 0.116 0.000 0.804 88 E CB -0.045 29.714 29.700 0.098 0.000 0.745 88 E HN 0.414 nan 8.360 nan 0.000 0.458 89 Q N 0.131 119.958 119.800 0.045 0.000 2.124 89 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 89 Q C 1.804 177.817 176.000 0.022 0.000 0.977 89 Q CA 1.517 57.320 55.803 -0.000 0.000 0.850 89 Q CB 0.121 28.831 28.738 -0.046 0.000 0.901 89 Q HN 0.042 nan 8.270 nan 0.000 0.429 90 K N 0.176 120.609 120.400 0.055 0.000 2.103 90 K HA -0.001 4.319 4.320 0.001 0.000 0.204 90 K C 1.933 178.680 176.600 0.245 0.000 1.052 90 K CA 0.722 57.064 56.287 0.092 0.000 0.945 90 K CB -0.074 32.507 32.500 0.136 0.000 0.722 90 K HN 0.185 nan 8.250 nan 0.000 0.443 91 L N 0.318 121.726 121.223 0.309 0.000 2.127 91 L HA -0.200 4.140 4.340 0.001 0.000 0.211 91 L C 2.321 179.530 176.870 0.564 0.000 1.089 91 L CA 1.246 56.395 54.840 0.517 0.000 0.757 91 L CB -0.276 42.097 42.059 0.524 0.000 0.899 91 L HN 0.179 nan 8.230 nan 0.000 0.434 92 R N -0.894 119.748 120.500 0.236 0.000 2.075 92 R HA -0.182 4.158 4.340 0.001 0.000 0.232 92 R C 2.289 178.590 176.300 0.003 0.000 1.126 92 R CA 1.626 57.623 56.100 -0.171 0.000 0.963 92 R CB -0.414 29.687 30.300 -0.332 0.000 0.858 92 R HN 0.204 nan 8.270 nan 0.000 0.435 93 F N 1.263 121.199 119.950 -0.024 0.000 2.102 93 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 93 F C 2.314 178.170 175.800 0.094 0.000 1.105 93 F CA 1.468 59.464 58.000 -0.007 0.000 1.239 93 F CB -0.278 38.649 39.000 -0.122 0.000 0.991 93 F HN -0.006 nan 8.300 nan 0.000 0.474 94 A N -0.162 122.869 122.820 0.351 0.000 1.940 94 A HA -0.254 4.066 4.320 0.001 0.000 0.219 94 A C 2.147 179.840 177.584 0.183 0.000 1.176 94 A CA 1.677 53.925 52.037 0.352 0.000 0.631 94 A CB -1.638 17.707 19.000 0.575 0.000 0.814 94 A HN 0.549 nan 8.150 nan 0.000 0.446 95 F N 0.581 120.441 119.950 -0.150 0.000 2.126 95 F HA -0.192 4.335 4.527 0.000 0.000 0.299 95 F C 2.422 178.047 175.800 -0.291 0.000 1.096 95 F CA 1.928 59.608 58.000 -0.534 0.000 1.255 95 F CB -0.137 38.539 39.000 -0.539 0.000 0.997 95 F HN 0.118 nan 8.300 nan 0.000 0.479 96 R N 0.099 120.519 120.500 -0.132 0.000 2.127 96 R HA -0.176 4.164 4.340 0.001 0.000 0.238 96 R C 2.153 178.242 176.300 -0.351 0.000 1.134 96 R CA 1.381 57.328 56.100 -0.255 0.000 0.975 96 R CB -0.443 29.635 30.300 -0.369 0.000 0.865 96 R HN 0.333 nan 8.270 nan 0.000 0.447 97 I N -0.016 120.307 120.570 -0.412 0.000 2.194 97 I HA -0.300 3.870 4.170 0.001 0.000 0.246 97 I C 1.778 177.615 176.117 -0.466 0.000 1.093 97 I CA 1.856 62.886 61.300 -0.450 0.000 1.355 97 I CB -0.855 36.847 38.000 -0.496 0.000 1.046 97 I HN 0.176 nan 8.210 nan 0.000 0.413 98 Y N 0.011 120.125 120.300 -0.310 0.000 2.448 98 Y HA -0.020 4.530 4.550 -0.000 0.000 0.289 98 Y C 1.213 176.914 175.900 -0.331 0.000 1.114 98 Y CA 0.090 58.009 58.100 -0.301 0.000 1.235 98 Y CB -0.227 38.018 38.460 -0.359 0.000 1.045 98 Y HN 0.074 nan 8.280 nan 0.000 0.554 99 D N 0.401 120.623 120.400 -0.297 0.000 2.558 99 D HA 0.076 4.716 4.640 0.001 0.000 0.221 99 D C 0.984 177.211 176.300 -0.121 0.000 1.143 99 D CA 0.184 54.035 54.000 -0.248 0.000 1.010 99 D CB -0.149 40.480 40.800 -0.284 0.000 1.068 99 D HN 0.252 nan 8.370 nan 0.000 0.511 100 M N 0.633 120.185 119.600 -0.080 0.000 2.108 100 M HA -0.180 4.300 4.480 0.001 0.000 0.261 100 M C 1.332 177.613 176.300 -0.030 0.000 1.066 100 M CA 1.517 56.784 55.300 -0.056 0.000 1.107 100 M CB -0.088 32.493 32.600 -0.032 0.000 1.356 100 M HN 0.220 nan 8.290 nan 0.000 0.406 101 D N -0.365 120.030 120.400 -0.009 0.000 2.340 101 D HA -0.022 4.618 4.640 0.001 0.000 0.220 101 D C 0.174 176.486 176.300 0.019 0.000 1.039 101 D CA 0.274 54.280 54.000 0.010 0.000 0.866 101 D CB -0.282 40.532 40.800 0.024 0.000 0.913 101 D HN 0.328 nan 8.370 nan 0.000 0.523 102 K N -0.264 120.143 120.400 0.011 0.000 3.281 102 K HA -0.168 4.153 4.320 0.001 0.000 0.295 102 K C -0.050 176.582 176.600 0.052 0.000 1.233 102 K CA 1.051 57.349 56.287 0.019 0.000 0.866 102 K CB -1.636 30.868 32.500 0.006 0.000 1.265 102 K HN 0.454 nan 8.250 nan 0.000 0.482 103 D N -0.140 120.316 120.400 0.093 0.000 2.339 103 D HA 0.083 4.723 4.640 0.001 0.000 0.217 103 D C 1.219 177.643 176.300 0.206 0.000 1.050 103 D CA 0.919 55.008 54.000 0.148 0.000 0.856 103 D CB 0.239 41.142 40.800 0.172 0.000 0.922 103 D HN 0.444 nan 8.370 nan 0.000 0.518 104 G N -0.649 108.233 108.800 0.137 0.000 2.175 104 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 104 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 104 G C -0.320 174.467 174.900 -0.189 0.000 0.982 104 G CA 0.110 45.186 45.100 -0.039 0.000 0.641 104 G HN 0.388 nan 8.290 nan 0.000 0.527 105 Y N -0.277 120.183 120.300 0.268 0.000 2.406 105 Y HA 0.649 5.200 4.550 0.000 0.000 0.340 105 Y C 0.492 176.441 175.900 0.082 0.000 0.975 105 Y CA -1.129 57.113 58.100 0.237 0.000 1.056 105 Y CB 1.504 40.044 38.460 0.134 0.000 1.210 105 Y HN 0.085 nan 8.280 nan 0.000 0.448 106 I N 3.761 124.402 120.570 0.119 0.000 2.312 106 I HA 0.226 4.396 4.170 0.001 0.000 0.291 106 I C 0.212 176.365 176.117 0.060 0.000 1.031 106 I CA -0.226 61.041 61.300 -0.055 0.000 1.293 106 I CB 0.692 38.550 38.000 -0.237 0.000 1.403 106 I HN 0.649 nan 8.210 nan 0.000 0.484 107 S N 4.625 120.359 115.700 0.057 0.000 2.672 107 S HA 0.213 4.683 4.470 0.001 0.000 0.276 107 S C 0.998 175.631 174.600 0.055 0.000 1.207 107 S CA -0.758 57.479 58.200 0.062 0.000 1.002 107 S CB 1.554 64.785 63.200 0.052 0.000 0.998 107 S HN 0.669 nan 8.310 nan 0.000 0.542 108 N N 1.529 120.261 118.700 0.052 0.000 2.036 108 N HA -0.140 4.600 4.740 0.001 0.000 0.195 108 N C 1.857 177.419 175.510 0.086 0.000 1.037 108 N CA 2.153 55.240 53.050 0.062 0.000 0.855 108 N CB -1.373 37.136 38.487 0.038 0.000 1.033 108 N HN 0.859 nan 8.380 nan 0.000 0.423 109 G N 0.570 109.400 108.800 0.050 0.000 2.440 109 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 109 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 109 G C 1.540 176.510 174.900 0.116 0.000 1.154 109 G CA 0.869 46.002 45.100 0.055 0.000 0.767 109 G HN 0.499 nan 8.290 nan 0.000 0.552 110 E N -0.413 119.837 120.200 0.084 0.000 2.051 110 E HA -0.089 4.261 4.350 0.001 0.000 0.192 110 E C 2.397 179.066 176.600 0.115 0.000 0.991 110 E CA 0.806 57.252 56.400 0.076 0.000 0.799 110 E CB -0.201 29.518 29.700 0.031 0.000 0.748 110 E HN 0.329 nan 8.360 nan 0.000 0.449 111 L N 0.562 121.858 121.223 0.122 0.000 2.046 111 L HA -0.144 4.196 4.340 0.001 0.000 0.208 111 L C 2.085 179.053 176.870 0.163 0.000 1.077 111 L CA 1.514 56.439 54.840 0.141 0.000 0.747 111 L CB -0.604 41.501 42.059 0.077 0.000 0.896 111 L HN 0.073 nan 8.230 nan 0.000 0.432 112 F N 0.390 120.364 119.950 0.040 0.000 2.065 112 F HA -0.322 4.205 4.527 0.001 0.000 0.298 112 F C 2.513 178.331 175.800 0.030 0.000 1.112 112 F CA 2.296 60.316 58.000 0.032 0.000 1.212 112 F CB -0.365 38.647 39.000 0.020 0.000 0.975 112 F HN 0.229 nan 8.300 nan 0.000 0.476 113 Q N -0.514 119.466 119.800 0.300 0.000 2.124 113 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 113 Q C 2.263 178.278 176.000 0.025 0.000 0.977 113 Q CA 1.877 57.783 55.803 0.172 0.000 0.850 113 Q CB -0.359 28.473 28.738 0.156 0.000 0.901 113 Q HN 0.370 nan 8.270 nan 0.000 0.429 114 V N 0.853 120.783 119.914 0.026 0.000 2.379 114 V HA -0.234 3.886 4.120 0.001 0.000 0.245 114 V C 2.152 178.223 176.094 -0.039 0.000 1.044 114 V CA 1.401 63.686 62.300 -0.025 0.000 1.036 114 V CB -0.492 31.311 31.823 -0.034 0.000 0.664 114 V HN 0.330 nan 8.190 nan 0.000 0.453 115 L N -0.047 121.165 121.223 -0.018 0.000 2.042 115 L HA -0.231 4.109 4.340 0.001 0.000 0.210 115 L C 2.612 179.395 176.870 -0.145 0.000 1.076 115 L CA 1.817 56.621 54.840 -0.060 0.000 0.749 115 L CB -0.606 41.412 42.059 -0.068 0.000 0.893 115 L HN 0.284 nan 8.230 nan 0.000 0.432 116 K N 0.401 120.653 120.400 -0.247 0.000 2.113 116 K HA -0.203 4.117 4.320 0.001 0.000 0.208 116 K C 2.020 178.553 176.600 -0.112 0.000 1.047 116 K CA 1.739 57.884 56.287 -0.237 0.000 0.928 116 K CB -0.217 32.114 32.500 -0.281 0.000 0.716 116 K HN 0.156 nan 8.250 nan 0.000 0.446 117 M N -0.770 118.782 119.600 -0.080 0.000 2.149 117 M HA -0.160 4.320 4.480 0.001 0.000 0.261 117 M C 2.089 178.357 176.300 -0.055 0.000 1.064 117 M CA 1.695 56.961 55.300 -0.058 0.000 1.102 117 M CB -0.163 32.402 32.600 -0.059 0.000 1.369 117 M HN 0.189 nan 8.290 nan 0.000 0.408 118 M N -1.488 118.078 119.600 -0.058 0.000 2.357 118 M HA -0.053 4.427 4.480 0.001 0.000 0.266 118 M C 1.919 178.195 176.300 -0.039 0.000 1.095 118 M CA 0.740 56.015 55.300 -0.043 0.000 1.156 118 M CB 0.115 32.696 32.600 -0.031 0.000 1.365 118 M HN 0.061 nan 8.290 nan 0.000 0.447 119 V N -0.012 119.869 119.914 -0.055 0.000 2.649 119 V HA 0.097 4.217 4.120 0.001 0.000 0.248 119 V C 1.660 177.727 176.094 -0.045 0.000 1.054 119 V CA 1.287 63.556 62.300 -0.051 0.000 1.073 119 V CB -0.885 30.892 31.823 -0.077 0.000 0.699 119 V HN 0.740 nan 8.190 nan 0.000 0.463 120 G N 0.973 109.743 108.800 -0.050 0.000 2.591 120 G HA2 -0.497 3.463 3.960 0.001 0.000 0.298 120 G HA3 -0.497 3.463 3.960 0.001 0.000 0.298 120 G C 0.709 175.591 174.900 -0.031 0.000 1.195 120 G CA 0.865 45.944 45.100 -0.035 0.000 0.989 120 G HN 0.538 nan 8.290 nan 0.000 0.551 121 N N 1.589 120.278 118.700 -0.018 0.000 2.398 121 N HA 0.060 4.800 4.740 0.001 0.000 0.188 121 N C 1.660 177.164 175.510 -0.011 0.000 1.122 121 N CA 1.119 54.163 53.050 -0.010 0.000 0.866 121 N CB -0.175 38.310 38.487 -0.003 0.000 0.970 121 N HN 0.398 nan 8.380 nan 0.000 0.462 122 N N -0.145 118.545 118.700 -0.017 0.000 2.453 122 N HA 0.001 4.741 4.740 0.001 0.000 0.183 122 N C -0.384 175.117 175.510 -0.014 0.000 1.041 122 N CA 0.657 53.699 53.050 -0.014 0.000 0.900 122 N CB 0.372 38.850 38.487 -0.015 0.000 0.961 122 N HN 0.352 nan 8.380 nan 0.000 0.443 123 L N 0.614 121.824 121.223 -0.021 0.000 2.381 123 L HA 0.335 4.675 4.340 0.001 0.000 0.268 123 L C -0.108 176.760 176.870 -0.003 0.000 0.997 123 L CA -0.873 53.958 54.840 -0.015 0.000 0.818 123 L CB 2.445 44.484 42.059 -0.034 0.000 1.310 123 L HN -0.223 nan 8.230 nan 0.000 0.416 124 K N 0.981 121.391 120.400 0.017 0.000 2.258 124 K HA 0.067 4.388 4.320 0.001 0.000 0.264 124 K C 0.108 176.751 176.600 0.071 0.000 1.007 124 K CA -0.655 55.655 56.287 0.039 0.000 0.941 124 K CB 0.787 33.310 32.500 0.039 0.000 0.966 124 K HN 0.427 nan 8.250 nan 0.000 0.480 125 D N 1.070 121.542 120.400 0.120 0.000 2.133 125 D HA -0.177 4.463 4.640 0.001 0.000 0.192 125 D C 1.519 177.961 176.300 0.238 0.000 1.001 125 D CA 1.771 55.922 54.000 0.253 0.000 0.844 125 D CB -0.282 40.666 40.800 0.247 0.000 0.944 125 D HN 0.566 nan 8.370 nan 0.000 0.447 126 T N 0.868 115.500 114.554 0.130 0.000 2.720 126 T HA -0.171 4.180 4.350 0.001 0.000 0.268 126 T C 1.981 176.739 174.700 0.098 0.000 1.037 126 T CA 1.235 63.394 62.100 0.098 0.000 1.144 126 T CB -0.187 68.715 68.868 0.057 0.000 0.864 126 T HN 0.290 nan 8.240 nan 0.000 0.444 127 Q N 0.102 119.950 119.800 0.079 0.000 2.050 127 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 127 Q C 2.363 178.403 176.000 0.068 0.000 0.980 127 Q CA 1.071 56.909 55.803 0.057 0.000 0.840 127 Q CB -0.361 28.397 28.738 0.034 0.000 0.898 127 Q HN 0.310 nan 8.270 nan 0.000 0.424 128 L N 0.981 122.249 121.223 0.075 0.000 2.046 128 L HA -0.236 4.104 4.340 0.001 0.000 0.208 128 L C 2.359 179.333 176.870 0.174 0.000 1.077 128 L CA 1.963 56.823 54.840 0.033 0.000 0.747 128 L CB -0.552 41.401 42.059 -0.176 0.000 0.896 128 L HN 0.156 nan 8.230 nan 0.000 0.432 129 Q N -0.522 119.487 119.800 0.348 0.000 2.084 129 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 129 Q C 2.223 178.316 176.000 0.155 0.000 0.978 129 Q CA 1.946 57.941 55.803 0.321 0.000 0.844 129 Q CB -0.240 28.615 28.738 0.194 0.000 0.898 129 Q HN 0.672 nan 8.270 nan 0.000 0.426 130 Q N -0.308 119.557 119.800 0.108 0.000 2.084 130 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 130 Q C 2.135 178.169 176.000 0.057 0.000 0.978 130 Q CA 1.733 57.575 55.803 0.066 0.000 0.844 130 Q CB -0.291 28.476 28.738 0.049 0.000 0.898 130 Q HN 0.722 nan 8.270 nan 0.000 0.426 131 I N -3.165 117.440 120.570 0.057 0.000 2.617 131 I HA -0.093 4.077 4.170 0.001 0.000 0.256 131 I C 2.003 178.148 176.117 0.046 0.000 1.167 131 I CA 0.425 61.749 61.300 0.040 0.000 1.469 131 I CB -0.283 37.732 38.000 0.025 0.000 1.098 131 I HN -0.121 nan 8.210 nan 0.000 0.436 132 V N 2.259 122.218 119.914 0.075 0.000 2.261 132 V HA -0.253 3.867 4.120 0.001 0.000 0.246 132 V C 2.341 178.476 176.094 0.068 0.000 1.047 132 V CA 2.394 64.746 62.300 0.087 0.000 1.015 132 V CB -0.793 31.129 31.823 0.166 0.000 0.642 132 V HN 0.433 nan 8.190 nan 0.000 0.446 133 D N 0.096 120.537 120.400 0.068 0.000 2.104 133 D HA -0.178 4.462 4.640 0.001 0.000 0.194 133 D C 2.240 178.561 176.300 0.035 0.000 0.994 133 D CA 1.386 55.414 54.000 0.047 0.000 0.830 133 D CB -0.266 40.558 40.800 0.040 0.000 0.959 133 D HN 0.433 nan 8.370 nan 0.000 0.452 134 K N -0.029 120.390 120.400 0.032 0.000 2.147 134 K HA -0.054 4.267 4.320 0.001 0.000 0.205 134 K C 2.138 178.750 176.600 0.019 0.000 1.049 134 K CA 1.004 57.304 56.287 0.022 0.000 0.936 134 K CB -0.107 32.404 32.500 0.019 0.000 0.722 134 K HN 0.079 nan 8.250 nan 0.000 0.446 135 T N 1.707 116.273 114.554 0.020 0.000 2.770 135 T HA -0.046 4.304 4.350 0.001 0.000 0.263 135 T C 1.936 176.646 174.700 0.017 0.000 1.039 135 T CA 0.905 63.011 62.100 0.011 0.000 1.142 135 T CB -0.125 68.746 68.868 0.005 0.000 0.868 135 T HN 0.105 nan 8.240 nan 0.000 0.435 136 I N 0.721 121.307 120.570 0.027 0.000 2.127 136 I HA -0.172 3.999 4.170 0.001 0.000 0.241 136 I C 2.224 178.360 176.117 0.033 0.000 1.075 136 I CA 1.406 62.727 61.300 0.036 0.000 1.334 136 I CB -0.387 37.638 38.000 0.043 0.000 1.040 136 I HN 0.208 nan 8.210 nan 0.000 0.405 137 I N 0.592 121.178 120.570 0.026 0.000 2.208 137 I HA -0.342 3.828 4.170 0.001 0.000 0.245 137 I C 2.266 178.394 176.117 0.018 0.000 1.097 137 I CA 1.484 62.797 61.300 0.021 0.000 1.363 137 I CB -0.507 37.504 38.000 0.017 0.000 1.051 137 I HN 0.309 nan 8.210 nan 0.000 0.413 138 N N 0.711 119.420 118.700 0.014 0.000 2.270 138 N HA -0.058 4.683 4.740 0.001 0.000 0.181 138 N C 1.563 177.079 175.510 0.009 0.000 1.016 138 N CA 1.444 54.498 53.050 0.008 0.000 0.870 138 N CB -0.020 38.468 38.487 0.002 0.000 0.979 138 N HN 0.345 nan 8.380 nan 0.000 0.431 139 A N -0.952 121.877 122.820 0.016 0.000 2.238 139 A HA 0.087 4.408 4.320 0.001 0.000 0.210 139 A C 0.436 178.043 177.584 0.039 0.000 1.179 139 A CA -0.020 52.030 52.037 0.021 0.000 0.827 139 A CB 0.006 19.022 19.000 0.027 0.000 0.856 139 A HN 0.178 nan 8.150 nan 0.000 0.488 140 D N 0.496 120.921 120.400 0.042 0.000 2.517 140 D HA 0.210 4.850 4.640 0.001 0.000 0.220 140 D C 0.989 177.313 176.300 0.042 0.000 1.158 140 D CA 0.095 54.127 54.000 0.054 0.000 0.992 140 D CB 0.277 41.108 40.800 0.051 0.000 1.058 140 D HN 0.277 nan 8.370 nan 0.000 0.516 141 K N 1.220 121.645 120.400 0.042 0.000 2.217 141 K HA -0.084 4.236 4.320 0.001 0.000 0.202 141 K C 0.751 177.370 176.600 0.032 0.000 1.051 141 K CA 1.066 57.371 56.287 0.029 0.000 0.952 141 K CB 0.218 32.731 32.500 0.022 0.000 0.736 141 K HN 0.393 nan 8.250 nan 0.000 0.453 142 D N -0.840 119.587 120.400 0.045 0.000 2.340 142 D HA 0.070 4.710 4.640 0.001 0.000 0.217 142 D C 0.926 177.244 176.300 0.031 0.000 1.081 142 D CA 0.324 54.348 54.000 0.040 0.000 0.842 142 D CB 0.290 41.123 40.800 0.055 0.000 0.934 142 D HN 0.187 nan 8.370 nan 0.000 0.511 143 G N 1.807 110.625 108.800 0.031 0.000 2.153 143 G HA2 -0.323 3.637 3.960 0.001 0.000 0.252 143 G HA3 -0.323 3.637 3.960 0.001 0.000 0.252 143 G C 0.554 175.464 174.900 0.016 0.000 0.994 143 G CA 0.577 45.690 45.100 0.021 0.000 0.698 143 G HN 0.558 nan 8.290 nan 0.000 0.521 144 D N -0.495 119.917 120.400 0.021 0.000 2.339 144 D HA 0.345 4.986 4.640 0.001 0.000 0.217 144 D C 1.796 178.101 176.300 0.008 0.000 1.050 144 D CA 0.533 54.533 54.000 0.001 0.000 0.856 144 D CB -0.607 40.177 40.800 -0.026 0.000 0.922 144 D HN 1.516 nan 8.370 nan 0.000 0.518 145 G N 0.389 109.205 108.800 0.027 0.000 2.148 145 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 145 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 145 G C 0.208 175.137 174.900 0.049 0.000 0.981 145 G CA 0.277 45.395 45.100 0.030 0.000 0.670 145 G HN 0.530 nan 8.290 nan 0.000 0.528 146 R N -1.014 119.533 120.500 0.078 0.000 2.867 146 R HA 0.733 5.073 4.340 0.001 0.000 0.268 146 R C -0.669 175.751 176.300 0.199 0.000 1.014 146 R CA -1.170 55.010 56.100 0.133 0.000 0.946 146 R CB 1.323 31.715 30.300 0.153 0.000 1.208 146 R HN 0.065 nan 8.270 nan 0.000 0.477 147 I N 1.967 122.679 120.570 0.236 0.000 2.355 147 I HA 0.169 4.339 4.170 0.001 0.000 0.288 147 I C 0.696 177.046 176.117 0.387 0.000 0.999 147 I CA -0.369 61.090 61.300 0.266 0.000 1.163 147 I CB 1.099 39.222 38.000 0.205 0.000 1.316 147 I HN 0.712 nan 8.210 nan 0.000 0.454 148 S N 5.235 121.133 115.700 0.330 0.000 2.645 148 S HA 0.257 4.727 4.470 0.001 0.000 0.266 148 S C 0.998 175.677 174.600 0.132 0.000 1.258 148 S CA -0.296 57.978 58.200 0.124 0.000 0.990 148 S CB 1.018 64.286 63.200 0.114 0.000 0.967 148 S HN 0.472 nan 8.310 nan 0.000 0.556 149 F N 1.033 120.716 119.950 -0.446 0.000 2.171 149 F HA -0.006 4.521 4.527 0.001 0.000 0.300 149 F C 2.380 178.106 175.800 -0.124 0.000 1.090 149 F CA 1.894 59.521 58.000 -0.621 0.000 1.293 149 F CB -0.694 37.782 39.000 -0.872 0.000 1.013 149 F HN 0.954 nan 8.300 nan 0.000 0.486 150 E N 0.127 120.209 120.200 -0.197 0.000 2.058 150 E HA -0.257 4.093 4.350 0.001 0.000 0.194 150 E C 2.063 178.589 176.600 -0.123 0.000 0.997 150 E CA 1.805 58.078 56.400 -0.211 0.000 0.801 150 E CB -0.223 29.425 29.700 -0.087 0.000 0.746 150 E HN 0.592 nan 8.360 nan 0.000 0.450 151 E N -0.389 119.812 120.200 0.002 0.000 2.110 151 E HA -0.176 4.174 4.350 0.001 0.000 0.193 151 E C 1.805 178.452 176.600 0.078 0.000 0.988 151 E CA 0.972 57.401 56.400 0.050 0.000 0.804 151 E CB -0.212 29.553 29.700 0.109 0.000 0.745 151 E HN 0.298 nan 8.360 nan 0.000 0.458 152 F N 1.015 120.965 119.950 0.000 0.000 2.075 152 F HA -0.253 4.274 4.527 0.001 0.000 0.297 152 F C 2.163 177.917 175.800 -0.078 0.000 1.113 152 F CA 1.321 59.350 58.000 0.049 0.000 1.218 152 F CB -0.438 38.774 39.000 0.354 0.000 0.984 152 F HN 0.024 nan 8.300 nan 0.000 0.472 153 C N 0.706 119.875 119.300 -0.218 0.000 2.413 153 C HA -0.110 4.350 4.460 0.001 0.000 0.277 153 C C 3.156 177.992 174.990 -0.256 0.000 1.265 153 C CA 1.032 59.841 59.018 -0.348 0.000 1.752 153 C CB -1.951 25.501 27.740 -0.481 0.000 1.998 153 C HN 0.653 nan 8.230 nan 0.000 0.489 154 A N 0.182 122.888 122.820 -0.190 0.000 1.933 154 A HA -0.099 4.221 4.320 0.001 0.000 0.218 154 A C 2.292 179.794 177.584 -0.135 0.000 1.175 154 A CA 2.141 54.098 52.037 -0.133 0.000 0.628 154 A CB -0.634 18.312 19.000 -0.089 0.000 0.814 154 A HN 0.381 nan 8.150 nan 0.000 0.444 155 V N -0.137 119.678 119.914 -0.164 0.000 2.323 155 V HA -0.165 3.955 4.120 0.001 0.000 0.244 155 V C 2.406 178.373 176.094 -0.212 0.000 1.041 155 V CA 1.979 64.179 62.300 -0.166 0.000 1.025 155 V CB -0.238 31.489 31.823 -0.160 0.000 0.656 155 V HN 0.634 nan 8.190 nan 0.000 0.451 156 V N -1.787 117.921 119.914 -0.343 0.000 3.621 156 V HA 0.411 4.531 4.120 0.001 0.000 0.285 156 V C 2.067 178.046 176.094 -0.191 0.000 1.346 156 V CA 0.887 62.999 62.300 -0.312 0.000 1.104 156 V CB -0.499 31.008 31.823 -0.526 0.000 0.913 156 V HN 0.326 nan 8.190 nan 0.000 0.432 157 G N 1.903 110.600 108.800 -0.171 0.000 2.505 157 G HA2 -0.193 3.767 3.960 0.001 0.000 0.220 157 G HA3 -0.193 3.767 3.960 0.001 0.000 0.220 157 G C 1.387 176.262 174.900 -0.042 0.000 1.145 157 G CA 0.985 46.023 45.100 -0.103 0.000 0.761 157 G HN 0.826 nan 8.290 nan 0.000 0.571 158 G N -0.037 108.737 108.800 -0.042 0.000 2.920 158 G HA2 0.197 4.157 3.960 0.001 0.000 0.208 158 G HA3 0.197 4.157 3.960 0.001 0.000 0.208 158 G C 1.473 176.374 174.900 0.001 0.000 1.159 158 G CA -0.093 44.999 45.100 -0.014 0.000 0.784 158 G HN 0.429 nan 8.290 nan 0.000 0.535 159 L N -0.502 120.720 121.223 -0.002 0.000 2.395 159 L HA 0.081 4.421 4.340 0.001 0.000 0.218 159 L C 0.758 177.634 176.870 0.010 0.000 1.130 159 L CA 0.183 55.026 54.840 0.003 0.000 0.826 159 L CB -0.186 41.871 42.059 -0.004 0.000 0.941 159 L HN 0.086 nan 8.230 nan 0.000 0.451 160 D N -0.261 120.168 120.400 0.049 0.000 2.837 160 D HA -0.205 4.436 4.640 0.001 0.000 0.230 160 D C 1.098 177.259 176.300 -0.231 0.000 1.152 160 D CA 0.509 54.468 54.000 -0.068 0.000 0.736 160 D CB -0.565 40.188 40.800 -0.080 0.000 1.084 160 D HN 0.175 nan 8.370 nan 0.000 0.429 161 I N 0.494 121.040 120.570 -0.040 0.000 2.761 161 I HA -0.160 4.011 4.170 0.001 0.000 0.261 161 I C 2.558 178.673 176.117 -0.003 0.000 1.198 161 I CA 0.973 62.270 61.300 -0.005 0.000 1.482 161 I CB -0.943 37.112 38.000 0.092 0.000 1.100 161 I HN 0.409 nan 8.210 nan 0.000 0.445 162 H N 1.927 121.048 119.070 0.085 0.000 2.394 162 H HA -0.190 4.367 4.556 0.001 0.000 0.297 162 H C 1.611 176.973 175.328 0.057 0.000 1.113 162 H CA 1.375 57.467 56.048 0.073 0.000 1.277 162 H CB -0.655 29.143 29.762 0.059 0.000 1.370 162 H HN 0.300 nan 8.280 nan 0.000 0.506 163 K N 1.056 121.150 120.400 -0.510 0.000 2.147 163 K HA -0.049 4.272 4.320 0.001 0.000 0.205 163 K C 1.052 177.606 176.600 -0.077 0.000 1.049 163 K CA 1.235 57.371 56.287 -0.251 0.000 0.936 163 K CB 0.087 32.395 32.500 -0.319 0.000 0.722 163 K HN 0.376 nan 8.250 nan 0.000 0.446 164 K N 0.637 121.003 120.400 -0.055 0.000 3.095 164 K HA 0.258 4.578 4.320 0.001 0.000 0.220 164 K C -0.271 176.372 176.600 0.071 0.000 1.216 164 K CA 0.015 56.307 56.287 0.009 0.000 1.167 164 K CB 0.428 32.932 32.500 0.007 0.000 1.199 164 K HN 0.018 nan 8.250 nan 0.000 0.458 165 M N 1.278 120.941 119.600 0.106 0.000 3.600 165 M HA 0.199 4.679 4.480 0.001 0.000 0.397 165 M C -1.295 175.146 176.300 0.236 0.000 1.860 165 M CA -0.406 55.023 55.300 0.214 0.000 0.514 165 M CB 1.493 34.225 32.600 0.219 0.000 1.473 165 M HN -0.141 nan 8.290 nan 0.000 0.485 166 V N 1.331 121.349 119.914 0.172 0.000 2.760 166 V HA 0.751 4.872 4.120 0.001 0.000 0.309 166 V C -0.778 175.373 176.094 0.095 0.000 1.077 166 V CA -0.822 61.558 62.300 0.134 0.000 0.910 166 V CB 2.906 34.774 31.823 0.075 0.000 1.008 166 V HN 0.358 nan 8.190 nan 0.000 0.424 167 V N 0.332 120.301 119.914 0.091 0.000 2.709 167 V HA 0.696 4.817 4.120 0.001 0.000 0.308 167 V C -0.946 175.169 176.094 0.034 0.000 1.062 167 V CA -0.772 61.547 62.300 0.032 0.000 0.901 167 V CB 2.168 33.977 31.823 -0.024 0.000 1.003 167 V HN 0.698 nan 8.190 nan 0.000 0.425 168 D N 3.929 124.343 120.400 0.023 0.000 2.352 168 D HA 0.411 5.051 4.640 0.001 0.000 0.245 168 D C 0.632 176.946 176.300 0.024 0.000 1.224 168 D CA 0.273 54.287 54.000 0.023 0.000 0.879 168 D CB 1.387 42.200 40.800 0.021 0.000 1.057 168 D HN 0.900 nan 8.370 nan 0.000 0.491 169 V N 0.000 119.927 119.914 0.022 0.000 2.409 169 V HA 0.000 4.120 4.120 0.001 0.000 0.244 169 V CA 0.000 62.313 62.300 0.021 0.000 1.235 169 V CB 0.000 31.825 31.823 0.002 0.000 1.184 169 V HN 0.000 nan 8.190 nan 0.000 0.556