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 1vel_1_C DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAGGQ LTHEGQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.708 174.600 0.180 0.000 1.055 3 S CA 0.000 58.247 58.200 0.079 0.000 1.107 3 S CB 0.000 63.261 63.200 0.102 0.000 0.593 4 F N -1.207 118.744 119.950 0.002 0.000 2.719 4 F HA 0.887 5.414 4.527 0.000 0.000 0.309 4 F C -0.884 174.917 175.800 0.002 0.000 1.138 4 F CA -0.433 57.569 58.000 0.002 0.000 0.943 4 F CB 1.068 40.069 39.000 0.003 0.000 1.304 4 F HN 0.109 nan 8.300 nan 0.000 0.445 5 T N 1.515 116.157 114.554 0.146 0.000 2.711 5 T HA 0.521 4.871 4.350 0.000 0.000 0.302 5 T C -1.124 173.666 174.700 0.149 0.000 1.373 5 T CA -0.824 61.294 62.100 0.030 0.000 1.000 5 T CB 1.207 70.045 68.868 -0.050 0.000 1.483 5 T HN 0.801 nan 8.240 nan 0.000 0.499 6 I N 3.071 123.695 120.570 0.089 0.000 2.826 6 I HA 0.139 4.309 4.170 0.000 0.000 0.295 6 I C -1.993 174.162 176.117 0.063 0.000 1.213 6 I CA -1.156 60.193 61.300 0.082 0.000 1.436 6 I CB 0.485 38.514 38.000 0.048 0.000 1.348 6 I HN 0.462 nan 8.210 nan 0.000 0.570 7 P HA 0.060 nan 4.420 nan 0.000 0.262 7 P C 0.707 178.023 177.300 0.028 0.000 1.199 7 P CA 0.661 63.786 63.100 0.042 0.000 0.763 7 P CB 0.647 32.368 31.700 0.035 0.000 0.790 8 G N 2.495 111.309 108.800 0.023 0.000 2.218 8 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 8 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 8 G C -0.149 174.757 174.900 0.011 0.000 0.994 8 G CA -0.557 44.552 45.100 0.014 0.000 0.637 8 G HN 0.479 nan 8.290 nan 0.000 0.505 9 L N 2.324 123.554 121.223 0.012 0.000 2.325 9 L HA 0.621 4.961 4.340 0.000 0.000 0.279 9 L C 1.118 177.989 176.870 0.002 0.000 1.054 9 L CA -0.244 54.599 54.840 0.005 0.000 0.804 9 L CB 1.700 43.760 42.059 0.003 0.000 1.200 9 L HN 0.425 nan 8.230 nan 0.000 0.436 10 S N 0.140 115.837 115.700 -0.004 0.000 2.586 10 S HA 0.144 4.614 4.470 0.000 0.000 0.274 10 S C 0.375 174.966 174.600 -0.014 0.000 1.281 10 S CA -0.791 57.405 58.200 -0.006 0.000 1.035 10 S CB 1.489 64.685 63.200 -0.007 0.000 0.962 10 S HN 0.618 nan 8.310 nan 0.000 0.512 11 D N 1.119 121.509 120.400 -0.017 0.000 2.190 11 D HA -0.110 4.530 4.640 0.000 0.000 0.200 11 D C 1.726 178.008 176.300 -0.029 0.000 0.992 11 D CA 1.417 55.401 54.000 -0.028 0.000 0.854 11 D CB -0.080 40.705 40.800 -0.026 0.000 0.936 11 D HN 0.610 nan 8.370 nan 0.000 0.462 12 K N 1.143 121.530 120.400 -0.021 0.000 2.001 12 K HA -0.069 4.251 4.320 0.000 0.000 0.208 12 K C 1.666 178.253 176.600 -0.022 0.000 1.048 12 K CA 1.334 57.609 56.287 -0.020 0.000 0.932 12 K CB 0.022 32.513 32.500 -0.016 0.000 0.715 12 K HN -0.036 nan 8.250 nan 0.000 0.437 13 K N -0.055 120.334 120.400 -0.019 0.000 2.026 13 K HA -0.107 4.213 4.320 0.000 0.000 0.208 13 K C 2.165 178.751 176.600 -0.024 0.000 1.048 13 K CA 1.280 57.556 56.287 -0.019 0.000 0.929 13 K CB -0.327 32.164 32.500 -0.015 0.000 0.713 13 K HN 0.241 nan 8.250 nan 0.000 0.439 14 A N 1.169 123.972 122.820 -0.027 0.000 1.873 14 A HA -0.258 4.062 4.320 0.000 0.000 0.218 14 A C 2.275 179.834 177.584 -0.042 0.000 1.193 14 A CA 2.342 54.357 52.037 -0.036 0.000 0.629 14 A CB -0.998 17.974 19.000 -0.048 0.000 0.826 14 A HN 0.304 nan 8.150 nan 0.000 0.447 15 S N -0.573 115.101 115.700 -0.044 0.000 2.400 15 S HA -0.201 4.269 4.470 0.000 0.000 0.232 15 S C 1.618 176.198 174.600 -0.034 0.000 1.025 15 S CA 1.879 60.053 58.200 -0.043 0.000 0.993 15 S CB -0.582 62.594 63.200 -0.041 0.000 0.808 15 S HN 0.575 nan 8.310 nan 0.000 0.478 16 D N 0.320 120.703 120.400 -0.029 0.000 2.117 16 D HA -0.039 4.601 4.640 0.000 0.000 0.198 16 D C 2.025 178.310 176.300 -0.025 0.000 0.982 16 D CA 1.054 55.039 54.000 -0.025 0.000 0.828 16 D CB -0.332 40.455 40.800 -0.022 0.000 0.967 16 D HN 0.264 nan 8.370 nan 0.000 0.464 17 V N 1.079 120.978 119.914 -0.026 0.000 2.261 17 V HA -0.249 3.871 4.120 0.000 0.000 0.246 17 V C 2.469 178.548 176.094 -0.025 0.000 1.047 17 V CA 1.814 64.099 62.300 -0.025 0.000 1.015 17 V CB -0.933 30.876 31.823 -0.024 0.000 0.642 17 V HN 0.214 nan 8.190 nan 0.000 0.446 18 A N 0.170 122.973 122.820 -0.029 0.000 1.903 18 A HA -0.331 3.989 4.320 0.000 0.000 0.219 18 A C 1.983 179.552 177.584 -0.025 0.000 1.191 18 A CA 2.393 54.413 52.037 -0.028 0.000 0.638 18 A CB -0.796 18.180 19.000 -0.039 0.000 0.823 18 A HN 0.580 nan 8.150 nan 0.000 0.451 19 D N -0.051 120.333 120.400 -0.027 0.000 2.104 19 D HA -0.132 4.508 4.640 0.000 0.000 0.194 19 D C 2.012 178.296 176.300 -0.026 0.000 0.994 19 D CA 1.190 55.174 54.000 -0.026 0.000 0.830 19 D CB -0.459 40.326 40.800 -0.025 0.000 0.959 19 D HN 0.476 nan 8.370 nan 0.000 0.452 20 L N 0.381 121.588 121.223 -0.026 0.000 1.989 20 L HA -0.189 4.151 4.340 0.000 0.000 0.211 20 L C 2.686 179.534 176.870 -0.037 0.000 1.071 20 L CA 0.907 55.729 54.840 -0.030 0.000 0.749 20 L CB -0.522 41.518 42.059 -0.031 0.000 0.890 20 L HN 0.058 nan 8.230 nan 0.000 0.431 21 L N -0.637 120.568 121.223 -0.031 0.000 2.012 21 L HA -0.272 4.068 4.340 0.000 0.000 0.210 21 L C 2.674 179.528 176.870 -0.026 0.000 1.073 21 L CA 1.371 56.195 54.840 -0.027 0.000 0.748 21 L CB -0.610 41.447 42.059 -0.004 0.000 0.891 21 L HN 0.329 nan 8.230 nan 0.000 0.431 22 Q N 0.583 120.373 119.800 -0.017 0.000 2.234 22 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 22 Q C 2.031 178.017 176.000 -0.022 0.000 0.980 22 Q CA 1.683 57.479 55.803 -0.012 0.000 0.869 22 Q CB -0.083 28.648 28.738 -0.013 0.000 0.912 22 Q HN 0.303 nan 8.270 nan 0.000 0.436 23 K N -0.916 119.464 120.400 -0.033 0.000 2.098 23 K HA -0.117 4.203 4.320 0.000 0.000 0.203 23 K C 2.045 178.615 176.600 -0.050 0.000 1.051 23 K CA 0.968 57.239 56.287 -0.026 0.000 0.957 23 K CB 0.076 32.566 32.500 -0.015 0.000 0.738 23 K HN 0.155 nan 8.250 nan 0.000 0.447 24 Q N 0.980 120.709 119.800 -0.118 0.000 2.181 24 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 24 Q C 1.847 177.610 176.000 -0.396 0.000 0.980 24 Q CA 1.211 56.828 55.803 -0.310 0.000 0.862 24 Q CB -0.143 28.419 28.738 -0.294 0.000 0.905 24 Q HN 0.242 nan 8.270 nan 0.000 0.429 25 L N -0.566 120.581 121.223 -0.126 0.000 2.027 25 L HA -0.081 4.259 4.340 0.000 0.000 0.206 25 L C 2.023 178.932 176.870 0.065 0.000 1.074 25 L CA 2.049 56.903 54.840 0.023 0.000 0.745 25 L CB -0.762 41.337 42.059 0.066 0.000 0.898 25 L HN 0.095 nan 8.230 nan 0.000 0.433 26 S N -1.252 114.471 115.700 0.038 0.000 2.447 26 S HA -0.130 4.340 4.470 0.000 0.000 0.233 26 S C 1.715 176.410 174.600 0.157 0.000 1.006 26 S CA 1.305 59.545 58.200 0.066 0.000 0.957 26 S CB -0.420 62.783 63.200 0.006 0.000 0.773 26 S HN 0.594 nan 8.310 nan 0.000 0.507 27 T N 1.059 115.709 114.554 0.161 0.000 2.698 27 T HA -0.033 4.317 4.350 0.000 0.000 0.260 27 T C 1.422 176.229 174.700 0.180 0.000 1.044 27 T CA 1.070 63.320 62.100 0.250 0.000 1.149 27 T CB -0.526 68.349 68.868 0.011 0.000 0.864 27 T HN 0.501 nan 8.240 nan 0.000 0.419 28 Y N 1.813 122.173 120.300 0.099 0.000 2.151 28 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 28 Y C 2.655 178.620 175.900 0.109 0.000 1.166 28 Y CA 0.884 59.044 58.100 0.100 0.000 1.163 28 Y CB -0.455 38.092 38.460 0.145 0.000 0.974 28 Y HN 0.325 nan 8.280 nan 0.000 0.511 29 N N -0.164 118.682 118.700 0.242 0.000 2.120 29 N HA -0.232 4.508 4.740 0.000 0.000 0.188 29 N C 1.672 177.035 175.510 -0.245 0.000 1.024 29 N CA 1.136 54.165 53.050 -0.035 0.000 0.852 29 N CB -0.228 38.293 38.487 0.057 0.000 1.003 29 N HN 0.376 nan 8.380 nan 0.000 0.424 30 D N 1.131 121.533 120.400 0.002 0.000 2.178 30 D HA -0.117 4.523 4.640 0.000 0.000 0.202 30 D C 2.046 178.333 176.300 -0.021 0.000 0.974 30 D CA 0.503 54.536 54.000 0.054 0.000 0.841 30 D CB 0.159 41.155 40.800 0.327 0.000 0.953 30 D HN 0.230 nan 8.370 nan 0.000 0.478 31 L N 0.650 121.863 121.223 -0.016 0.000 2.005 31 L HA -0.195 4.145 4.340 0.000 0.000 0.207 31 L C 2.321 179.150 176.870 -0.067 0.000 1.072 31 L CA 1.805 56.614 54.840 -0.051 0.000 0.744 31 L CB -0.614 41.438 42.059 -0.011 0.000 0.895 31 L HN 0.269 nan 8.230 nan 0.000 0.433 32 H N -1.953 117.087 119.070 -0.049 0.000 2.556 32 H HA 0.035 4.591 4.556 0.000 0.000 0.268 32 H C 1.622 176.887 175.328 -0.106 0.000 0.996 32 H CA 0.478 56.460 56.048 -0.111 0.000 1.157 32 H CB -0.179 29.511 29.762 -0.120 0.000 1.355 32 H HN 0.286 nan 8.280 nan 0.000 0.597 33 L N -0.840 120.209 121.223 -0.290 0.000 2.362 33 L HA 0.066 4.406 4.340 0.000 0.000 0.204 33 L C 1.960 178.750 176.870 -0.132 0.000 1.060 33 L CA 0.871 55.601 54.840 -0.184 0.000 0.827 33 L CB 0.031 41.984 42.059 -0.176 0.000 1.027 33 L HN 0.282 nan 8.230 nan 0.000 0.474 34 T N 0.339 114.813 114.554 -0.134 0.000 2.904 34 T HA -0.092 4.258 4.350 0.000 0.000 0.267 34 T C 1.829 176.389 174.700 -0.234 0.000 1.059 34 T CA 0.713 62.714 62.100 -0.165 0.000 1.137 34 T CB 0.005 68.757 68.868 -0.193 0.000 0.879 34 T HN -0.028 nan 8.240 nan 0.000 0.467 35 L N 1.309 122.411 121.223 -0.201 0.000 2.012 35 L HA 0.028 4.368 4.340 0.000 0.000 0.210 35 L C 2.262 178.939 176.870 -0.320 0.000 1.073 35 L CA 1.826 56.542 54.840 -0.206 0.000 0.748 35 L CB -0.753 41.206 42.059 -0.165 0.000 0.891 35 L HN 0.071 nan 8.230 nan 0.000 0.431 36 K N -1.868 118.278 120.400 -0.423 0.000 2.288 36 K HA -0.179 4.141 4.320 0.000 0.000 0.201 36 K C 2.116 178.006 176.600 -1.185 0.000 1.048 36 K CA 0.749 56.562 56.287 -0.791 0.000 0.956 36 K CB -0.132 31.901 32.500 -0.780 0.000 0.746 36 K HN 0.420 nan 8.250 nan 0.000 0.461 37 H N -0.721 117.918 119.070 -0.719 0.000 2.389 37 H HA -0.071 4.485 4.556 0.000 0.000 0.299 37 H C 1.669 176.885 175.328 -0.187 0.000 1.081 37 H CA 1.783 57.615 56.048 -0.360 0.000 1.345 37 H CB 0.123 29.838 29.762 -0.078 0.000 1.393 37 H HN 0.061 nan 8.280 nan 0.000 0.520 38 V N -0.928 118.807 119.914 -0.299 0.000 2.535 38 V HA -0.064 4.056 4.120 0.000 0.000 0.246 38 V C 2.311 178.230 176.094 -0.292 0.000 1.045 38 V CA 1.989 64.044 62.300 -0.407 0.000 1.058 38 V CB -0.692 30.906 31.823 -0.376 0.000 0.689 38 V HN 0.552 nan 8.190 nan 0.000 0.461 39 H N -0.068 118.768 119.070 -0.389 0.000 2.362 39 H HA -0.229 4.327 4.556 0.000 0.000 0.294 39 H C 1.849 177.208 175.328 0.052 0.000 1.113 39 H CA 3.091 58.957 56.048 -0.304 0.000 1.253 39 H CB -0.301 29.140 29.762 -0.536 0.000 1.363 39 H HN 0.634 nan 8.280 nan 0.000 0.494 40 W N -0.130 121.167 121.300 -0.005 0.000 2.539 40 W HA 0.154 4.814 4.660 0.000 0.000 0.281 40 W C 1.266 177.767 176.519 -0.030 0.000 1.220 40 W CA 0.068 57.402 57.345 -0.018 0.000 1.332 40 W CB -0.574 28.881 29.460 -0.007 0.000 1.095 40 W HN 0.248 nan 8.180 nan 0.000 0.571 41 N N 0.679 119.434 118.700 0.091 0.000 2.313 41 N HA 0.060 4.800 4.740 0.000 0.000 0.207 41 N C -0.039 175.525 175.510 0.091 0.000 1.141 41 N CA 0.245 53.329 53.050 0.058 0.000 0.830 41 N CB 0.874 39.364 38.487 0.006 0.000 1.008 41 N HN -0.190 nan 8.380 nan 0.000 0.481 42 V N 1.217 121.182 119.914 0.085 0.000 2.644 42 V HA 0.385 4.505 4.120 0.000 0.000 0.295 42 V C 0.459 176.732 176.094 0.298 0.000 1.053 42 V CA -0.602 61.819 62.300 0.202 0.000 0.987 42 V CB 1.769 33.678 31.823 0.144 0.000 1.006 42 V HN 0.011 nan 8.190 nan 0.000 0.472 43 V N 0.668 120.728 119.914 0.243 0.000 3.114 43 V HA 1.140 5.260 4.120 0.000 0.000 0.308 43 V C -0.169 176.001 176.094 0.126 0.000 1.168 43 V CA 0.001 62.368 62.300 0.112 0.000 1.015 43 V CB 1.376 33.217 31.823 0.030 0.000 1.050 43 V HN 1.724 nan 8.190 nan 0.000 0.433 44 G N 1.999 110.837 108.800 0.062 0.000 2.355 44 G HA2 0.220 4.180 3.960 0.000 0.000 0.619 44 G HA3 0.220 4.180 3.960 0.000 0.000 0.619 44 G C -2.676 172.280 174.900 0.092 0.000 1.337 44 G CA 0.017 45.160 45.100 0.073 0.000 0.993 44 G HN 0.674 nan 8.290 nan 0.000 0.599 45 P HA 0.011 nan 4.420 nan 0.000 0.218 45 P C 1.252 178.612 177.300 0.099 0.000 1.149 45 P CA 1.486 64.627 63.100 0.068 0.000 0.817 45 P CB 0.001 31.726 31.700 0.041 0.000 0.785 46 N N -0.921 117.841 118.700 0.103 0.000 2.346 46 N HA -0.028 4.712 4.740 0.000 0.000 0.225 46 N C 0.937 176.515 175.510 0.114 0.000 1.144 46 N CA -0.358 52.748 53.050 0.094 0.000 0.837 46 N CB -1.324 37.212 38.487 0.081 0.000 1.069 46 N HN 0.098 nan 8.380 nan 0.000 0.487 47 F N 1.678 121.631 119.950 0.006 0.000 1.993 47 F HA -0.173 4.354 4.527 0.000 0.000 0.297 47 F C 1.993 177.808 175.800 0.025 0.000 1.177 47 F CA 1.207 59.208 58.000 0.002 0.000 1.182 47 F CB -0.611 38.372 39.000 -0.028 0.000 0.958 47 F HN 0.055 nan 8.300 nan 0.000 0.496 48 I N 1.282 121.752 120.570 -0.166 0.000 2.229 48 I HA -0.265 3.905 4.170 0.000 0.000 0.250 48 I C 2.436 178.450 176.117 -0.172 0.000 1.096 48 I CA 1.962 63.107 61.300 -0.259 0.000 1.358 48 I CB -1.373 36.643 38.000 0.026 0.000 1.047 48 I HN 0.393 nan 8.210 nan 0.000 0.422 49 G N -1.019 107.725 108.800 -0.093 0.000 2.404 49 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 49 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 49 G C 1.652 176.489 174.900 -0.104 0.000 1.174 49 G CA 0.983 46.042 45.100 -0.068 0.000 0.780 49 G HN 0.357 nan 8.290 nan 0.000 0.537 50 V N 0.391 120.221 119.914 -0.139 0.000 2.591 50 V HA -0.088 4.032 4.120 0.000 0.000 0.249 50 V C 2.337 178.331 176.094 -0.166 0.000 1.053 50 V CA 1.971 64.163 62.300 -0.180 0.000 1.068 50 V CB -0.449 31.251 31.823 -0.205 0.000 0.689 50 V HN 0.590 nan 8.190 nan 0.000 0.462 51 H N 1.281 120.120 119.070 -0.384 0.000 2.319 51 H HA -0.175 4.381 4.556 0.000 0.000 0.299 51 H C 2.225 177.494 175.328 -0.098 0.000 1.092 51 H CA 2.381 58.176 56.048 -0.421 0.000 1.302 51 H CB 0.069 29.241 29.762 -0.983 0.000 1.373 51 H HN 0.528 nan 8.280 nan 0.000 0.497 52 E N -0.184 119.920 120.200 -0.160 0.000 2.158 52 E HA -0.122 4.228 4.350 0.000 0.000 0.191 52 E C 2.279 178.815 176.600 -0.108 0.000 0.982 52 E CA 0.734 57.063 56.400 -0.118 0.000 0.823 52 E CB -0.093 29.582 29.700 -0.042 0.000 0.766 52 E HN 0.565 nan 8.360 nan 0.000 0.468 53 M N 1.013 120.559 119.600 -0.090 0.000 2.279 53 M HA -0.145 4.335 4.480 0.000 0.000 0.264 53 M C 1.894 178.210 176.300 0.025 0.000 1.062 53 M CA 1.421 56.697 55.300 -0.039 0.000 1.099 53 M CB 0.019 32.585 32.600 -0.056 0.000 1.394 53 M HN 0.076 nan 8.290 nan 0.000 0.426 54 I N 0.032 120.580 120.570 -0.036 0.000 2.353 54 I HA -0.259 3.911 4.170 0.000 0.000 0.248 54 I C 1.806 177.756 176.117 -0.278 0.000 1.119 54 I CA 0.816 62.062 61.300 -0.090 0.000 1.417 54 I CB -0.712 37.229 38.000 -0.098 0.000 1.078 54 I HN 0.246 nan 8.210 nan 0.000 0.421 55 D N 1.256 121.448 120.400 -0.348 0.000 2.126 55 D HA -0.171 4.469 4.640 0.000 0.000 0.190 55 D C -0.378 175.750 176.300 -0.286 0.000 1.001 55 D CA 1.761 55.525 54.000 -0.392 0.000 0.841 55 D CB -1.599 38.994 40.800 -0.344 0.000 0.949 55 D HN 0.221 nan 8.370 nan 0.000 0.446 56 P HA -0.148 nan 4.420 nan 0.000 0.216 56 P C 1.418 178.561 177.300 -0.262 0.000 1.153 56 P CA 1.652 64.642 63.100 -0.182 0.000 0.858 56 P CB 0.003 31.647 31.700 -0.093 0.000 0.789 57 Q N -0.148 119.443 119.800 -0.347 0.000 2.084 57 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 57 Q C 1.890 177.616 176.000 -0.458 0.000 0.978 57 Q CA 1.623 57.104 55.803 -0.537 0.000 0.844 57 Q CB -1.253 26.800 28.738 -1.141 0.000 0.898 57 Q HN -0.006 nan 8.270 nan 0.000 0.426 58 V N 0.568 120.244 119.914 -0.396 0.000 2.295 58 V HA -0.233 3.887 4.120 0.000 0.000 0.246 58 V C 2.250 178.148 176.094 -0.328 0.000 1.049 58 V CA 2.112 64.221 62.300 -0.319 0.000 1.024 58 V CB -0.661 30.969 31.823 -0.322 0.000 0.648 58 V HN 0.362 nan 8.190 nan 0.000 0.447 59 E N -0.072 119.937 120.200 -0.317 0.000 2.085 59 E HA -0.215 4.135 4.350 0.000 0.000 0.194 59 E C 1.920 178.288 176.600 -0.386 0.000 0.994 59 E CA 1.218 57.436 56.400 -0.303 0.000 0.801 59 E CB -0.492 29.065 29.700 -0.238 0.000 0.743 59 E HN 0.408 nan 8.360 nan 0.000 0.453 60 L N -0.468 120.488 121.223 -0.445 0.000 1.970 60 L HA -0.184 4.156 4.340 0.000 0.000 0.212 60 L C 2.301 178.575 176.870 -0.995 0.000 1.071 60 L CA 1.499 55.938 54.840 -0.668 0.000 0.751 60 L CB -0.717 40.976 42.059 -0.609 0.000 0.889 60 L HN 0.061 nan 8.230 nan 0.000 0.432 61 V N -0.209 119.247 119.914 -0.764 0.000 2.282 61 V HA -0.348 3.772 4.120 0.000 0.000 0.249 61 V C 2.671 178.467 176.094 -0.497 0.000 1.057 61 V CA 2.208 64.133 62.300 -0.626 0.000 1.032 61 V CB -0.763 30.889 31.823 -0.284 0.000 0.645 61 V HN 0.457 nan 8.190 nan 0.000 0.447 62 R N 0.066 120.272 120.500 -0.490 0.000 2.127 62 R HA -0.133 4.207 4.340 0.000 0.000 0.238 62 R C 2.432 178.514 176.300 -0.363 0.000 1.134 62 R CA 1.421 57.185 56.100 -0.560 0.000 0.975 62 R CB -0.746 29.204 30.300 -0.583 0.000 0.865 62 R HN 0.626 nan 8.270 nan 0.000 0.447 63 G N 0.012 108.571 108.800 -0.401 0.000 2.402 63 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 63 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 63 G C 0.854 175.650 174.900 -0.173 0.000 1.162 63 G CA 0.408 45.335 45.100 -0.288 0.000 0.777 63 G HN 0.221 nan 8.290 nan 0.000 0.539 64 Y N 1.511 121.576 120.300 -0.392 0.000 2.274 64 Y HA 0.057 4.607 4.550 0.000 0.000 0.290 64 Y C 3.061 178.873 175.900 -0.146 0.000 1.145 64 Y CA -0.017 57.776 58.100 -0.512 0.000 1.203 64 Y CB -1.051 36.673 38.460 -1.228 0.000 0.984 64 Y HN 0.272 nan 8.280 nan 0.000 0.533 65 A N 0.255 123.118 122.820 0.072 0.000 1.865 65 A HA -0.279 4.041 4.320 0.000 0.000 0.217 65 A C 2.058 179.743 177.584 0.168 0.000 1.191 65 A CA 2.136 54.315 52.037 0.238 0.000 0.623 65 A CB -1.133 17.976 19.000 0.181 0.000 0.826 65 A HN 0.426 nan 8.150 nan 0.000 0.444 66 D N -0.970 119.474 120.400 0.074 0.000 2.123 66 D HA -0.185 4.455 4.640 0.000 0.000 0.196 66 D C 1.889 178.245 176.300 0.093 0.000 0.992 66 D CA 1.751 55.788 54.000 0.061 0.000 0.833 66 D CB -0.104 40.703 40.800 0.010 0.000 0.954 66 D HN 0.620 nan 8.370 nan 0.000 0.455 67 E N -0.698 119.576 120.200 0.123 0.000 2.012 67 E HA -0.174 4.176 4.350 0.000 0.000 0.197 67 E C 2.253 178.953 176.600 0.167 0.000 1.007 67 E CA 1.310 57.805 56.400 0.157 0.000 0.816 67 E CB -0.134 29.711 29.700 0.241 0.000 0.762 67 E HN 0.087 nan 8.360 nan 0.000 0.451 68 V N 0.843 120.896 119.914 0.232 0.000 2.380 68 V HA -0.332 3.788 4.120 0.000 0.000 0.251 68 V C 2.180 178.351 176.094 0.128 0.000 1.063 68 V CA 1.975 64.394 62.300 0.200 0.000 1.055 68 V CB -0.682 31.310 31.823 0.282 0.000 0.657 68 V HN 0.437 nan 8.190 nan 0.000 0.455 69 A N -0.794 122.102 122.820 0.125 0.000 1.930 69 A HA -0.185 4.135 4.320 0.000 0.000 0.217 69 A C 2.072 179.700 177.584 0.073 0.000 1.175 69 A CA 1.513 53.603 52.037 0.089 0.000 0.627 69 A CB -0.374 18.679 19.000 0.088 0.000 0.815 69 A HN 0.626 nan 8.150 nan 0.000 0.443 70 E N -1.184 119.062 120.200 0.077 0.000 2.502 70 E HA -0.063 4.287 4.350 0.000 0.000 0.194 70 E C 1.925 178.566 176.600 0.068 0.000 1.062 70 E CA 0.234 56.675 56.400 0.069 0.000 0.867 70 E CB 0.098 29.837 29.700 0.064 0.000 0.888 70 E HN 0.427 nan 8.360 nan 0.000 0.510 71 R N 0.948 121.489 120.500 0.067 0.000 2.090 71 R HA 0.072 4.412 4.340 0.000 0.000 0.219 71 R C 1.782 178.106 176.300 0.040 0.000 1.100 71 R CA 0.849 56.982 56.100 0.055 0.000 0.991 71 R CB -0.269 30.064 30.300 0.055 0.000 0.893 71 R HN 0.095 nan 8.270 nan 0.000 0.443 72 I N 0.629 121.222 120.570 0.037 0.000 2.226 72 I HA -0.220 3.950 4.170 0.000 0.000 0.245 72 I C 2.201 178.323 176.117 0.008 0.000 1.100 72 I CA 1.435 62.745 61.300 0.015 0.000 1.374 72 I CB -0.383 37.629 38.000 0.019 0.000 1.057 72 I HN 0.274 nan 8.210 nan 0.000 0.413 73 A N 0.167 123.008 122.820 0.035 0.000 1.898 73 A HA -0.182 4.138 4.320 0.000 0.000 0.216 73 A C 2.348 179.984 177.584 0.088 0.000 1.181 73 A CA 2.255 54.324 52.037 0.053 0.000 0.620 73 A CB -1.055 17.991 19.000 0.077 0.000 0.819 73 A HN 0.359 nan 8.150 nan 0.000 0.442 74 T N 0.348 114.959 114.554 0.096 0.000 2.929 74 T HA -0.025 4.325 4.350 0.000 0.000 0.271 74 T C 1.566 176.330 174.700 0.106 0.000 1.085 74 T CA 1.105 63.287 62.100 0.137 0.000 1.125 74 T CB -0.293 68.632 68.868 0.095 0.000 0.874 74 T HN 0.349 nan 8.240 nan 0.000 0.494 75 L N -0.272 120.961 121.223 0.016 0.000 2.395 75 L HA 0.184 4.524 4.340 0.000 0.000 0.218 75 L C 2.182 178.938 176.870 -0.190 0.000 1.130 75 L CA 0.782 55.594 54.840 -0.047 0.000 0.826 75 L CB -0.169 41.865 42.059 -0.042 0.000 0.941 75 L HN 0.538 nan 8.230 nan 0.000 0.451 76 G N -1.139 107.486 108.800 -0.292 0.000 2.391 76 G HA2 -0.190 3.770 3.960 0.000 0.000 0.204 76 G HA3 -0.190 3.770 3.960 0.000 0.000 0.204 76 G C 0.550 175.235 174.900 -0.358 0.000 1.012 76 G CA -0.452 44.254 45.100 -0.657 0.000 0.651 76 G HN 0.089 nan 8.290 nan 0.000 0.494 77 K N 0.627 120.914 120.400 -0.187 0.000 2.386 77 K HA 0.570 4.890 4.320 0.000 0.000 0.249 77 K C 0.010 176.574 176.600 -0.060 0.000 1.055 77 K CA 0.416 56.637 56.287 -0.110 0.000 0.930 77 K CB 0.706 33.161 32.500 -0.074 0.000 1.230 77 K HN 0.387 nan 8.250 nan 0.000 0.507 78 S N 1.058 116.739 115.700 -0.031 0.000 2.659 78 S HA 0.407 4.877 4.470 0.000 0.000 0.312 78 S C -2.696 171.906 174.600 0.004 0.000 1.114 78 S CA -1.607 56.591 58.200 -0.004 0.000 1.063 78 S CB 1.089 64.290 63.200 0.001 0.000 0.996 78 S HN 0.131 nan 8.310 nan 0.000 0.478 79 P HA 0.364 nan 4.420 nan 0.000 0.271 79 P C -1.250 176.065 177.300 0.024 0.000 1.218 79 P CA -0.396 62.718 63.100 0.024 0.000 0.780 79 P CB 0.394 32.118 31.700 0.040 0.000 0.901 80 K N 1.167 121.580 120.400 0.022 0.000 2.394 80 K HA 0.596 4.916 4.320 0.000 0.000 0.260 80 K C 0.734 177.353 176.600 0.031 0.000 0.967 80 K CA -0.279 56.020 56.287 0.020 0.000 0.855 80 K CB 1.141 33.645 32.500 0.007 0.000 1.101 80 K HN 0.528 nan 8.250 nan 0.000 0.433 81 G N 1.436 110.259 108.800 0.038 0.000 3.969 81 G HA2 0.039 3.999 3.960 0.000 0.000 0.291 81 G HA3 0.039 3.999 3.960 0.000 0.000 0.291 81 G C -0.028 174.901 174.900 0.048 0.000 1.016 81 G CA -0.355 44.777 45.100 0.053 0.000 0.819 81 G HN 0.576 nan 8.290 nan 0.000 0.493 82 T N -2.115 112.458 114.554 0.032 0.000 2.874 82 T HA 0.446 4.796 4.350 0.000 0.000 0.281 82 T C -1.442 173.269 174.700 0.019 0.000 0.994 82 T CA -1.477 60.639 62.100 0.027 0.000 1.015 82 T CB 2.355 71.234 68.868 0.020 0.000 1.028 82 T HN -0.194 nan 8.240 nan 0.000 0.523 83 P HA -0.048 nan 4.420 nan 0.000 0.216 83 P C 1.801 179.099 177.300 -0.003 0.000 1.150 83 P CA 1.401 64.508 63.100 0.011 0.000 0.843 83 P CB -0.400 31.311 31.700 0.019 0.000 0.787 84 G N -0.034 108.764 108.800 -0.003 0.000 2.433 84 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 84 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 84 G C 1.659 176.544 174.900 -0.025 0.000 1.186 84 G CA 1.051 46.143 45.100 -0.013 0.000 0.779 84 G HN 0.326 nan 8.290 nan 0.000 0.543 85 A N 0.843 123.652 122.820 -0.017 0.000 1.858 85 A HA -0.017 4.303 4.320 0.000 0.000 0.216 85 A C 2.391 179.950 177.584 -0.041 0.000 1.190 85 A CA 1.486 53.508 52.037 -0.025 0.000 0.617 85 A CB -0.561 18.433 19.000 -0.010 0.000 0.827 85 A HN 0.469 nan 8.150 nan 0.000 0.443 86 I N -1.006 119.547 120.570 -0.029 0.000 2.399 86 I HA -0.231 3.939 4.170 0.000 0.000 0.254 86 I C 1.998 178.056 176.117 -0.097 0.000 1.146 86 I CA 1.476 62.752 61.300 -0.041 0.000 1.412 86 I CB -0.034 37.960 38.000 -0.010 0.000 1.076 86 I HN 0.400 nan 8.210 nan 0.000 0.432 87 I N 0.178 120.694 120.570 -0.090 0.000 3.030 87 I HA -0.182 3.988 4.170 0.000 0.000 0.270 87 I C 2.323 178.352 176.117 -0.147 0.000 1.211 87 I CA 0.483 61.708 61.300 -0.124 0.000 1.479 87 I CB -0.099 37.854 38.000 -0.078 0.000 1.105 87 I HN 0.192 nan 8.210 nan 0.000 0.447 88 K N 0.859 121.189 120.400 -0.116 0.000 2.021 88 K HA -0.154 4.166 4.320 0.000 0.000 0.205 88 K C 1.406 177.919 176.600 -0.145 0.000 1.047 88 K CA 1.457 57.678 56.287 -0.109 0.000 0.943 88 K CB 0.041 32.497 32.500 -0.073 0.000 0.725 88 K HN 0.197 nan 8.250 nan 0.000 0.439 89 D N 0.902 121.213 120.400 -0.148 0.000 2.310 89 D HA -0.135 4.505 4.640 0.000 0.000 0.212 89 D C 0.521 176.631 176.300 -0.317 0.000 0.965 89 D CA 0.496 54.394 54.000 -0.169 0.000 0.879 89 D CB -0.124 40.607 40.800 -0.115 0.000 0.921 89 D HN 0.161 nan 8.370 nan 0.000 0.510 90 R N 1.774 122.006 120.500 -0.446 0.000 2.483 90 R HA -0.021 4.319 4.340 0.000 0.000 0.329 90 R C 1.276 177.118 176.300 -0.763 0.000 0.961 90 R CA 0.377 55.944 56.100 -0.888 0.000 1.041 90 R CB 0.271 30.129 30.300 -0.736 0.000 0.930 90 R HN -0.046 nan 8.270 nan 0.000 0.413 91 T N 2.895 116.946 114.554 -0.838 0.000 3.081 91 T HA 0.046 4.396 4.350 0.000 0.000 0.250 91 T C 0.292 174.924 174.700 -0.113 0.000 1.100 91 T CA -0.222 61.704 62.100 -0.290 0.000 1.038 91 T CB 0.071 68.927 68.868 -0.019 0.000 0.962 91 T HN 0.648 nan 8.240 nan 0.000 0.516 92 W N 0.668 121.967 121.300 -0.002 0.000 3.052 92 W HA 0.794 5.454 4.660 0.000 0.000 0.366 92 W C -0.822 175.703 176.519 0.010 0.000 1.438 92 W CA -1.171 56.179 57.345 0.008 0.000 1.266 92 W CB 0.347 29.817 29.460 0.016 0.000 1.720 92 W HN -0.242 nan 8.180 nan 0.000 0.657 93 D N 0.504 121.083 120.400 0.299 0.000 2.272 93 D HA 0.077 4.717 4.640 0.000 0.000 0.247 93 D C -1.036 175.421 176.300 0.262 0.000 0.990 93 D CA -0.464 53.634 54.000 0.164 0.000 0.931 93 D CB 1.360 42.228 40.800 0.113 0.000 1.195 93 D HN 0.255 nan 8.370 nan 0.000 0.477 94 D N 0.371 120.857 120.400 0.143 0.000 2.533 94 D HA -0.102 4.538 4.640 0.000 0.000 0.236 94 D C -0.444 175.958 176.300 0.171 0.000 1.137 94 D CA 0.357 54.447 54.000 0.150 0.000 0.867 94 D CB 0.111 40.952 40.800 0.069 0.000 1.170 94 D HN 0.178 nan 8.370 nan 0.000 0.474 95 Y N 2.444 122.782 120.300 0.064 0.000 2.805 95 Y HA -0.065 4.485 4.550 0.000 0.000 0.331 95 Y C 1.595 177.503 175.900 0.013 0.000 1.241 95 Y CA 0.649 58.776 58.100 0.045 0.000 1.546 95 Y CB 0.549 39.019 38.460 0.016 0.000 1.248 95 Y HN 0.368 nan 8.280 nan 0.000 0.559 96 S N 2.764 118.250 115.700 -0.356 0.000 2.427 96 S HA 0.042 4.512 4.470 0.000 0.000 0.224 96 S C 0.358 174.838 174.600 -0.199 0.000 1.047 96 S CA 0.312 58.381 58.200 -0.218 0.000 0.953 96 S CB -0.600 62.504 63.200 -0.160 0.000 0.824 96 S HN 0.352 nan 8.310 nan 0.000 0.502 97 V N 3.327 122.978 119.914 -0.438 0.000 2.584 97 V HA 0.162 4.282 4.120 0.000 0.000 0.303 97 V C 0.777 177.037 176.094 0.276 0.000 1.035 97 V CA 0.278 62.480 62.300 -0.164 0.000 1.172 97 V CB -0.181 31.445 31.823 -0.327 0.000 0.896 97 V HN 0.354 nan 8.190 nan 0.000 0.486 98 E N 3.172 123.510 120.200 0.230 0.000 3.400 98 E HA 0.325 4.675 4.350 0.000 0.000 0.416 98 E C 0.795 177.588 176.600 0.321 0.000 0.439 98 E CA -0.707 55.900 56.400 0.345 0.000 2.569 98 E CB 0.147 29.978 29.700 0.218 0.000 2.190 98 E HN 0.515 nan 8.360 nan 0.000 0.497 99 R N 2.079 122.709 120.500 0.215 0.000 2.435 99 R HA 0.015 4.355 4.340 0.000 0.000 0.325 99 R C -0.990 175.406 176.300 0.161 0.000 1.149 99 R CA 0.506 56.726 56.100 0.200 0.000 0.995 99 R CB -0.785 29.583 30.300 0.113 0.000 1.008 99 R HN 0.358 nan 8.270 nan 0.000 0.470 100 D N 1.002 121.536 120.400 0.224 0.000 2.758 100 D HA 0.230 4.870 4.640 0.000 0.000 0.279 100 D C -0.365 176.021 176.300 0.142 0.000 1.111 100 D CA -0.186 53.847 54.000 0.057 0.000 1.109 100 D CB 1.777 42.473 40.800 -0.174 0.000 1.428 100 D HN 0.446 nan 8.370 nan 0.000 0.586 101 T N -1.692 112.902 114.554 0.067 0.000 2.766 101 T HA 0.181 4.531 4.350 0.000 0.000 0.295 101 T C 1.688 176.499 174.700 0.184 0.000 1.024 101 T CA -0.527 61.638 62.100 0.108 0.000 1.018 101 T CB 0.532 69.428 68.868 0.047 0.000 1.002 101 T HN 0.092 nan 8.240 nan 0.000 0.532 102 V N 1.469 121.474 119.914 0.152 0.000 2.427 102 V HA -0.145 3.975 4.120 0.000 0.000 0.248 102 V C 2.974 179.116 176.094 0.080 0.000 1.051 102 V CA 1.541 63.919 62.300 0.131 0.000 1.048 102 V CB -0.873 30.994 31.823 0.072 0.000 0.666 102 V HN 0.760 nan 8.190 nan 0.000 0.456 103 Q N 0.241 120.067 119.800 0.044 0.000 2.050 103 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 103 Q C 2.469 178.458 176.000 -0.018 0.000 0.980 103 Q CA 1.977 57.780 55.803 0.000 0.000 0.840 103 Q CB -0.939 27.795 28.738 -0.007 0.000 0.898 103 Q HN 0.617 nan 8.270 nan 0.000 0.424 104 A N 1.601 124.408 122.820 -0.021 0.000 1.865 104 A HA -0.236 4.084 4.320 0.000 0.000 0.217 104 A C 2.002 179.557 177.584 -0.047 0.000 1.191 104 A CA 1.642 53.634 52.037 -0.075 0.000 0.623 104 A CB -0.894 18.018 19.000 -0.146 0.000 0.826 104 A HN 0.377 nan 8.150 nan 0.000 0.444 105 H N -0.943 118.181 119.070 0.089 0.000 2.267 105 H HA -0.118 4.438 4.556 0.000 0.000 0.297 105 H C 2.096 177.499 175.328 0.126 0.000 1.080 105 H CA 1.899 58.052 56.048 0.175 0.000 1.278 105 H CB -0.599 29.264 29.762 0.169 0.000 1.365 105 H HN 0.316 nan 8.280 nan 0.000 0.489 106 L N 0.776 122.089 121.223 0.150 0.000 2.129 106 L HA -0.162 4.178 4.340 0.000 0.000 0.212 106 L C 2.671 179.544 176.870 0.004 0.000 1.087 106 L CA 1.555 56.406 54.840 0.019 0.000 0.757 106 L CB -1.068 40.937 42.059 -0.089 0.000 0.896 106 L HN 0.241 nan 8.230 nan 0.000 0.434 107 A N -1.020 121.775 122.820 -0.043 0.000 1.854 107 A HA -0.063 4.257 4.320 0.000 0.000 0.214 107 A C 2.478 180.143 177.584 0.135 0.000 1.192 107 A CA 1.549 53.489 52.037 -0.163 0.000 0.611 107 A CB -0.895 17.987 19.000 -0.196 0.000 0.832 107 A HN 0.371 nan 8.150 nan 0.000 0.442 108 A N -0.455 122.463 122.820 0.163 0.000 1.933 108 A HA -0.030 4.290 4.320 0.000 0.000 0.218 108 A C 2.184 179.985 177.584 0.361 0.000 1.175 108 A CA 1.420 53.603 52.037 0.242 0.000 0.628 108 A CB -0.565 18.552 19.000 0.195 0.000 0.814 108 A HN 0.472 nan 8.150 nan 0.000 0.444 109 L N -0.722 120.712 121.223 0.353 0.000 2.046 109 L HA -0.215 4.125 4.340 0.000 0.000 0.208 109 L C 2.437 179.484 176.870 0.295 0.000 1.077 109 L CA 1.963 56.990 54.840 0.311 0.000 0.747 109 L CB -0.538 41.629 42.059 0.180 0.000 0.896 109 L HN 0.488 nan 8.230 nan 0.000 0.432 110 D N -0.135 120.416 120.400 0.252 0.000 2.116 110 D HA -0.234 4.406 4.640 0.000 0.000 0.193 110 D C 2.157 178.586 176.300 0.215 0.000 0.998 110 D CA 1.265 55.416 54.000 0.252 0.000 0.836 110 D CB 0.100 41.197 40.800 0.495 0.000 0.951 110 D HN -0.004 nan 8.370 nan 0.000 0.449 111 L N 0.270 121.616 121.223 0.205 0.000 2.042 111 L HA -0.132 4.208 4.340 0.000 0.000 0.210 111 L C 2.647 179.578 176.870 0.101 0.000 1.076 111 L CA 0.903 55.813 54.840 0.116 0.000 0.749 111 L CB -1.328 40.804 42.059 0.122 0.000 0.893 111 L HN 0.135 nan 8.230 nan 0.000 0.432 112 V N -1.582 118.424 119.914 0.153 0.000 2.343 112 V HA -0.304 3.816 4.120 0.000 0.000 0.247 112 V C 2.325 178.398 176.094 -0.036 0.000 1.051 112 V CA 1.407 63.729 62.300 0.036 0.000 1.036 112 V CB -0.721 31.164 31.823 0.104 0.000 0.654 112 V HN 0.285 nan 8.190 nan 0.000 0.451 113 Y N 0.817 121.115 120.300 -0.002 0.000 2.373 113 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 113 Y C 2.537 178.432 175.900 -0.008 0.000 1.129 113 Y CA 1.053 59.162 58.100 0.014 0.000 1.226 113 Y CB -0.424 38.083 38.460 0.079 0.000 1.000 113 Y HN 0.315 nan 8.280 nan 0.000 0.549 114 N N -0.271 118.497 118.700 0.112 0.000 2.069 114 N HA -0.154 4.586 4.740 0.000 0.000 0.191 114 N C 2.206 177.707 175.510 -0.014 0.000 1.031 114 N CA 1.465 54.541 53.050 0.044 0.000 0.852 114 N CB -0.973 37.522 38.487 0.015 0.000 1.018 114 N HN 0.447 nan 8.380 nan 0.000 0.423 115 G N 1.333 110.094 108.800 -0.065 0.000 2.459 115 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 115 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 115 G C 1.796 176.594 174.900 -0.170 0.000 1.183 115 G CA 1.085 46.109 45.100 -0.127 0.000 0.776 115 G HN 0.186 nan 8.290 nan 0.000 0.552 116 V N 1.388 121.153 119.914 -0.249 0.000 2.223 116 V HA -0.191 3.929 4.120 0.000 0.000 0.244 116 V C 2.786 178.817 176.094 -0.105 0.000 1.045 116 V CA 1.831 63.984 62.300 -0.245 0.000 1.000 116 V CB -0.649 30.949 31.823 -0.374 0.000 0.635 116 V HN 0.397 nan 8.190 nan 0.000 0.445 117 I N 0.070 120.615 120.570 -0.042 0.000 2.068 117 I HA -0.392 3.778 4.170 0.000 0.000 0.238 117 I C 2.650 178.770 176.117 0.005 0.000 1.046 117 I CA 2.541 63.857 61.300 0.026 0.000 1.306 117 I CB -0.608 37.442 38.000 0.083 0.000 1.023 117 I HN 0.503 nan 8.210 nan 0.000 0.399 118 E N 1.222 121.421 120.200 -0.001 0.000 2.048 118 E HA -0.353 3.997 4.350 0.000 0.000 0.202 118 E C 1.874 178.467 176.600 -0.011 0.000 1.021 118 E CA 2.310 58.707 56.400 -0.004 0.000 0.825 118 E CB -0.182 29.515 29.700 -0.005 0.000 0.756 118 E HN 0.360 nan 8.360 nan 0.000 0.454 119 D N -0.939 119.448 120.400 -0.022 0.000 2.228 119 D HA -0.119 4.521 4.640 0.000 0.000 0.203 119 D C 1.770 178.055 176.300 -0.025 0.000 0.988 119 D CA 1.478 55.468 54.000 -0.017 0.000 0.864 119 D CB -0.229 40.561 40.800 -0.016 0.000 0.928 119 D HN 0.226 nan 8.370 nan 0.000 0.469 120 T N -0.505 114.031 114.554 -0.029 0.000 2.896 120 T HA -0.012 4.338 4.350 0.000 0.000 0.263 120 T C 1.917 176.606 174.700 -0.019 0.000 1.050 120 T CA 0.551 62.636 62.100 -0.026 0.000 1.140 120 T CB 0.094 68.961 68.868 -0.001 0.000 0.877 120 T HN 0.185 nan 8.240 nan 0.000 0.457 121 R N 0.896 121.390 120.500 -0.011 0.000 2.148 121 R HA 0.078 4.418 4.340 0.000 0.000 0.223 121 R C 2.445 178.736 176.300 -0.014 0.000 1.088 121 R CA 0.672 56.766 56.100 -0.011 0.000 0.985 121 R CB -0.014 30.283 30.300 -0.004 0.000 0.880 121 R HN 0.210 nan 8.270 nan 0.000 0.451 122 K N 0.521 120.913 120.400 -0.013 0.000 2.001 122 K HA -0.015 4.305 4.320 0.000 0.000 0.208 122 K C 1.994 178.583 176.600 -0.017 0.000 1.048 122 K CA 1.304 57.584 56.287 -0.012 0.000 0.932 122 K CB -0.195 32.300 32.500 -0.008 0.000 0.715 122 K HN 0.017 nan 8.250 nan 0.000 0.437 123 S N 1.234 116.920 115.700 -0.023 0.000 2.547 123 S HA 0.000 4.470 4.470 0.000 0.000 0.235 123 S C 1.901 176.481 174.600 -0.033 0.000 0.980 123 S CA 0.565 58.748 58.200 -0.029 0.000 0.941 123 S CB -0.163 63.014 63.200 -0.038 0.000 0.763 123 S HN 0.206 nan 8.310 nan 0.000 0.532 124 I N 0.725 121.276 120.570 -0.031 0.000 2.364 124 I HA 0.003 4.173 4.170 0.000 0.000 0.241 124 I C 2.541 178.641 176.117 -0.028 0.000 1.082 124 I CA 0.707 61.986 61.300 -0.035 0.000 1.401 124 I CB -0.251 37.728 38.000 -0.034 0.000 1.126 124 I HN 0.120 nan 8.210 nan 0.000 0.429 125 E N 1.293 121.479 120.200 -0.022 0.000 2.265 125 E HA -0.227 4.123 4.350 0.000 0.000 0.196 125 E C 1.919 178.508 176.600 -0.018 0.000 0.996 125 E CA 0.987 57.375 56.400 -0.019 0.000 0.832 125 E CB -0.051 29.640 29.700 -0.015 0.000 0.756 125 E HN 0.337 nan 8.360 nan 0.000 0.491 126 K N 0.009 120.397 120.400 -0.019 0.000 2.228 126 K HA 0.028 4.348 4.320 0.000 0.000 0.202 126 K C 1.933 178.521 176.600 -0.020 0.000 1.051 126 K CA 0.287 56.563 56.287 -0.018 0.000 0.960 126 K CB 0.138 32.628 32.500 -0.017 0.000 0.743 126 K HN 0.093 nan 8.250 nan 0.000 0.458 127 L N 0.702 121.911 121.223 -0.025 0.000 2.558 127 L HA 0.016 4.356 4.340 0.000 0.000 0.225 127 L C 1.895 178.751 176.870 -0.024 0.000 1.128 127 L CA 0.327 55.151 54.840 -0.026 0.000 0.868 127 L CB 0.025 42.064 42.059 -0.034 0.000 1.006 127 L HN 0.279 nan 8.230 nan 0.000 0.454 128 E N 0.164 120.351 120.200 -0.022 0.000 2.338 128 E HA -0.215 4.135 4.350 0.000 0.000 0.197 128 E C 1.129 177.719 176.600 -0.016 0.000 1.007 128 E CA 1.141 57.529 56.400 -0.019 0.000 0.849 128 E CB 0.276 29.965 29.700 -0.018 0.000 0.774 128 E HN 0.442 nan 8.360 nan 0.000 0.506 129 D N -0.516 119.875 120.400 -0.015 0.000 2.338 129 D HA 0.026 4.666 4.640 0.000 0.000 0.208 129 D C 1.818 178.110 176.300 -0.013 0.000 0.997 129 D CA 0.243 54.235 54.000 -0.013 0.000 0.880 129 D CB 0.310 41.103 40.800 -0.012 0.000 0.980 129 D HN 0.271 nan 8.370 nan 0.000 0.509 130 L N 0.045 121.259 121.223 -0.016 0.000 2.062 130 L HA 0.053 4.393 4.340 0.000 0.000 0.202 130 L C 0.462 177.322 176.870 -0.015 0.000 1.079 130 L CA 0.793 55.624 54.840 -0.016 0.000 0.755 130 L CB 0.230 42.278 42.059 -0.018 0.000 0.913 130 L HN -0.133 nan 8.230 nan 0.000 0.445 131 D N -1.274 119.115 120.400 -0.018 0.000 2.365 131 D HA 0.205 4.845 4.640 0.000 0.000 0.235 131 D C 0.599 176.886 176.300 -0.020 0.000 1.368 131 D CA -0.241 53.749 54.000 -0.016 0.000 1.001 131 D CB 0.888 41.679 40.800 -0.015 0.000 1.364 131 D HN -0.017 nan 8.370 nan 0.000 0.577 132 L N 2.158 123.370 121.223 -0.018 0.000 2.043 132 L HA -0.196 4.144 4.340 0.000 0.000 0.212 132 L C 2.201 179.056 176.870 -0.025 0.000 1.075 132 L CA 1.005 55.832 54.840 -0.021 0.000 0.752 132 L CB -0.466 41.584 42.059 -0.016 0.000 0.891 132 L HN 0.374 nan 8.230 nan 0.000 0.432 133 V N -0.627 119.275 119.914 -0.020 0.000 2.219 133 V HA -0.344 3.776 4.120 0.000 0.000 0.248 133 V C 2.592 178.665 176.094 -0.035 0.000 1.053 133 V CA 2.305 64.592 62.300 -0.021 0.000 1.009 133 V CB -0.687 31.130 31.823 -0.009 0.000 0.636 133 V HN 0.394 nan 8.190 nan 0.000 0.445 134 S N -1.033 114.647 115.700 -0.033 0.000 2.374 134 S HA -0.332 4.138 4.470 0.000 0.000 0.227 134 S C 2.006 176.563 174.600 -0.072 0.000 1.037 134 S CA 1.989 60.160 58.200 -0.048 0.000 1.024 134 S CB -0.439 62.740 63.200 -0.035 0.000 0.861 134 S HN 0.669 nan 8.310 nan 0.000 0.456 135 Q N 0.738 120.504 119.800 -0.057 0.000 2.096 135 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 135 Q C 1.815 177.766 176.000 -0.081 0.000 0.982 135 Q CA 1.946 57.711 55.803 -0.063 0.000 0.850 135 Q CB -0.282 28.430 28.738 -0.044 0.000 0.901 135 Q HN 0.457 nan 8.270 nan 0.000 0.422 136 D N 0.250 120.607 120.400 -0.071 0.000 2.097 136 D HA -0.174 4.466 4.640 0.000 0.000 0.195 136 D C 2.060 178.285 176.300 -0.126 0.000 0.989 136 D CA 0.956 54.911 54.000 -0.075 0.000 0.827 136 D CB -0.393 40.377 40.800 -0.050 0.000 0.966 136 D HN 0.290 nan 8.370 nan 0.000 0.456 137 L N 0.099 121.230 121.223 -0.152 0.000 1.978 137 L HA -0.245 4.095 4.340 0.000 0.000 0.218 137 L C 2.511 179.053 176.870 -0.547 0.000 1.075 137 L CA 1.383 56.059 54.840 -0.272 0.000 0.767 137 L CB -0.380 41.551 42.059 -0.214 0.000 0.890 137 L HN 0.222 nan 8.230 nan 0.000 0.434 138 L N -0.646 120.322 121.223 -0.424 0.000 2.131 138 L HA -0.254 4.086 4.340 0.000 0.000 0.210 138 L C 2.475 179.200 176.870 -0.241 0.000 1.092 138 L CA 1.138 55.739 54.840 -0.397 0.000 0.759 138 L CB -0.417 41.533 42.059 -0.181 0.000 0.903 138 L HN 0.349 nan 8.230 nan 0.000 0.435 139 I N -0.043 120.427 120.570 -0.167 0.000 2.361 139 I HA -0.269 3.901 4.170 0.000 0.000 0.251 139 I C 2.817 178.889 176.117 -0.074 0.000 1.133 139 I CA 0.982 62.229 61.300 -0.089 0.000 1.413 139 I CB -0.465 37.495 38.000 -0.066 0.000 1.073 139 I HN 0.202 nan 8.210 nan 0.000 0.424 140 A N 0.752 123.502 122.820 -0.116 0.000 1.841 140 A HA -0.258 4.062 4.320 0.000 0.000 0.216 140 A C 2.130 179.728 177.584 0.024 0.000 1.199 140 A CA 1.868 53.883 52.037 -0.036 0.000 0.621 140 A CB -1.342 17.641 19.000 -0.028 0.000 0.835 140 A HN 0.466 nan 8.150 nan 0.000 0.445 141 H N -0.514 118.397 119.070 -0.266 0.000 2.319 141 H HA -0.133 4.423 4.556 0.000 0.000 0.297 141 H C 2.554 177.804 175.328 -0.130 0.000 1.097 141 H CA 0.797 56.553 56.048 -0.487 0.000 1.285 141 H CB -0.161 29.135 29.762 -0.777 0.000 1.368 141 H HN 0.567 nan 8.280 nan 0.000 0.495 142 A N 1.228 124.086 122.820 0.063 0.000 1.896 142 A HA -0.252 4.068 4.320 0.000 0.000 0.220 142 A C 2.754 180.390 177.584 0.086 0.000 1.206 142 A CA 1.997 54.078 52.037 0.073 0.000 0.647 142 A CB -1.550 17.467 19.000 0.027 0.000 0.828 142 A HN 0.549 nan 8.150 nan 0.000 0.455 143 G N -0.820 108.017 108.800 0.062 0.000 2.476 143 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 143 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 143 G C 1.405 176.360 174.900 0.091 0.000 1.164 143 G CA 1.152 46.286 45.100 0.057 0.000 0.768 143 G HN 0.523 nan 8.290 nan 0.000 0.560 144 E N 0.167 120.450 120.200 0.138 0.000 2.106 144 E HA -0.032 4.318 4.350 0.000 0.000 0.192 144 E C 2.699 179.434 176.600 0.224 0.000 0.984 144 E CA 0.306 56.811 56.400 0.176 0.000 0.806 144 E CB -0.275 29.577 29.700 0.254 0.000 0.750 144 E HN 0.259 nan 8.360 nan 0.000 0.458 145 L N 1.095 122.475 121.223 0.261 0.000 2.017 145 L HA -0.134 4.206 4.340 0.000 0.000 0.208 145 L C 2.212 179.298 176.870 0.360 0.000 1.073 145 L CA 1.555 56.620 54.840 0.374 0.000 0.745 145 L CB -1.271 40.969 42.059 0.302 0.000 0.894 145 L HN 0.158 nan 8.230 nan 0.000 0.432 146 E N -0.289 120.042 120.200 0.218 0.000 2.077 146 E HA -0.271 4.079 4.350 0.000 0.000 0.193 146 E C 2.124 178.789 176.600 0.108 0.000 0.989 146 E CA 1.338 57.829 56.400 0.151 0.000 0.800 146 E CB 0.032 29.781 29.700 0.082 0.000 0.746 146 E HN 0.187 nan 8.360 nan 0.000 0.452 147 K N 0.808 121.252 120.400 0.073 0.000 2.009 147 K HA -0.208 4.112 4.320 0.000 0.000 0.210 147 K C 1.782 178.306 176.600 -0.127 0.000 1.049 147 K CA 1.476 57.751 56.287 -0.020 0.000 0.929 147 K CB -0.655 31.824 32.500 -0.035 0.000 0.714 147 K HN 0.112 nan 8.250 nan 0.000 0.440 148 F N 1.659 121.502 119.950 -0.179 0.000 2.134 148 F HA -0.117 4.410 4.527 0.000 0.000 0.299 148 F C 2.377 178.052 175.800 -0.209 0.000 1.097 148 F CA 2.052 59.929 58.000 -0.205 0.000 1.264 148 F CB -0.518 38.438 39.000 -0.073 0.000 1.001 148 F HN 0.312 nan 8.300 nan 0.000 0.479 149 Q N -0.953 118.720 119.800 -0.211 0.000 2.226 149 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 149 Q C 2.091 177.992 176.000 -0.165 0.000 0.975 149 Q CA 1.842 57.448 55.803 -0.329 0.000 0.866 149 Q CB -0.664 28.069 28.738 -0.008 0.000 0.915 149 Q HN 0.659 nan 8.270 nan 0.000 0.440 150 W N 0.266 121.418 121.300 -0.247 0.000 2.409 150 W HA -0.139 4.521 4.660 0.000 0.000 0.299 150 W C 1.264 177.743 176.519 -0.066 0.000 1.203 150 W CA 0.923 58.175 57.345 -0.155 0.000 1.298 150 W CB -0.536 28.820 29.460 -0.174 0.000 1.127 150 W HN 0.140 nan 8.180 nan 0.000 0.528 151 F N 0.572 120.219 119.950 -0.505 0.000 2.161 151 F HA -0.204 4.323 4.527 0.000 0.000 0.300 151 F C 2.371 177.897 175.800 -0.458 0.000 1.089 151 F CA 1.405 59.012 58.000 -0.656 0.000 1.282 151 F CB -1.479 37.243 39.000 -0.462 0.000 1.010 151 F HN -0.245 nan 8.300 nan 0.000 0.485 152 V N -0.032 119.663 119.914 -0.364 0.000 2.307 152 V HA -0.248 3.872 4.120 0.000 0.000 0.245 152 V C 2.418 178.444 176.094 -0.114 0.000 1.045 152 V CA 1.739 63.845 62.300 -0.324 0.000 1.024 152 V CB -0.570 30.963 31.823 -0.483 0.000 0.651 152 V HN 0.202 nan 8.190 nan 0.000 0.449 153 R N 0.177 120.629 120.500 -0.080 0.000 2.152 153 R HA -0.063 4.277 4.340 0.000 0.000 0.232 153 R C 2.353 178.653 176.300 -0.000 0.000 1.117 153 R CA 1.234 57.353 56.100 0.032 0.000 0.981 153 R CB -0.515 29.850 30.300 0.109 0.000 0.870 153 R HN 0.538 nan 8.270 nan 0.000 0.451 154 A N 0.415 123.158 122.820 -0.128 0.000 1.972 154 A HA -0.171 4.149 4.320 0.000 0.000 0.219 154 A C 1.398 178.884 177.584 -0.162 0.000 1.169 154 A CA 1.365 53.287 52.037 -0.192 0.000 0.635 154 A CB -0.471 18.246 19.000 -0.472 0.000 0.810 154 A HN 0.323 nan 8.150 nan 0.000 0.446 155 H N -0.683 118.289 119.070 -0.162 0.000 2.502 155 H HA 0.167 4.723 4.556 0.000 0.000 0.283 155 H C 1.634 176.909 175.328 -0.089 0.000 1.015 155 H CA 1.273 57.246 56.048 -0.125 0.000 1.298 155 H CB 0.022 29.704 29.762 -0.133 0.000 1.411 155 H HN 0.405 nan 8.280 nan 0.000 0.556 156 L N -0.464 120.777 121.223 0.031 0.000 2.408 156 L HA 0.109 4.449 4.340 0.000 0.000 0.215 156 L C 0.765 177.643 176.870 0.014 0.000 1.081 156 L CA 0.048 54.883 54.840 -0.008 0.000 0.840 156 L CB 0.014 42.034 42.059 -0.066 0.000 1.002 156 L HN 0.194 nan 8.230 nan 0.000 0.468 157 E N 0.917 121.133 120.200 0.025 0.000 2.459 157 E HA -0.034 4.316 4.350 0.000 0.000 0.264 157 E C -0.141 176.471 176.600 0.019 0.000 1.055 157 E CA 0.180 56.603 56.400 0.038 0.000 0.957 157 E CB 0.692 30.418 29.700 0.043 0.000 0.952 157 E HN -0.029 nan 8.360 nan 0.000 0.448 158 S N 1.084 116.800 115.700 0.028 0.000 2.561 158 S HA 0.474 4.944 4.470 0.000 0.000 0.303 158 S C 0.538 175.150 174.600 0.020 0.000 1.110 158 S CA 0.083 58.294 58.200 0.018 0.000 1.034 158 S CB 1.282 64.495 63.200 0.021 0.000 1.010 158 S HN 0.688 nan 8.310 nan 0.000 0.482 159 A N 5.094 127.921 122.820 0.012 0.000 2.018 159 A HA -0.324 3.996 4.320 0.000 0.000 0.316 159 A C 2.036 179.633 177.584 0.021 0.000 4.379 159 A CA 3.172 55.217 52.037 0.013 0.000 1.023 159 A CB -2.285 16.721 19.000 0.010 0.000 0.534 159 A HN 1.607 nan 8.150 nan 0.000 0.453 160 G N -2.733 106.080 108.800 0.021 0.000 2.587 160 G HA2 0.244 4.204 3.960 0.000 0.000 0.217 160 G HA3 0.244 4.204 3.960 0.000 0.000 0.217 160 G C 1.470 176.389 174.900 0.032 0.000 1.240 160 G CA 2.253 47.367 45.100 0.024 0.000 0.794 160 G HN 2.231 nan 8.290 nan 0.000 0.580 161 G N -1.980 106.842 108.800 0.036 0.000 4.718 161 G HA2 0.101 4.061 3.960 0.000 0.000 0.221 161 G HA3 0.101 4.061 3.960 0.000 0.000 0.221 161 G C -0.041 174.890 174.900 0.051 0.000 0.720 161 G CA -0.288 44.841 45.100 0.047 0.000 1.094 161 G HN 0.414 nan 8.290 nan 0.000 0.760 162 Q N 0.766 120.593 119.800 0.046 0.000 2.241 162 Q HA 0.530 4.870 4.340 0.000 0.000 0.254 162 Q C 0.008 176.047 176.000 0.066 0.000 0.917 162 Q CA -0.382 55.452 55.803 0.051 0.000 0.919 162 Q CB 2.039 30.802 28.738 0.041 0.000 1.237 162 Q HN 0.259 nan 8.270 nan 0.000 0.434 163 L N 1.271 122.549 121.223 0.092 0.000 2.395 163 L HA 0.323 4.663 4.340 0.000 0.000 0.269 163 L C 0.994 177.941 176.870 0.129 0.000 1.133 163 L CA 0.052 54.977 54.840 0.141 0.000 0.812 163 L CB 0.689 42.897 42.059 0.248 0.000 1.125 163 L HN 0.802 nan 8.230 nan 0.000 0.452 164 T N -0.199 114.409 114.554 0.089 0.000 3.243 164 T HA 0.268 4.618 4.350 0.000 0.000 0.245 164 T C -0.055 174.644 174.700 -0.002 0.000 1.263 164 T CA -0.517 61.607 62.100 0.040 0.000 1.228 164 T CB -0.682 68.187 68.868 0.002 0.000 1.097 164 T HN 0.441 nan 8.240 nan 0.000 0.628 165 H N 1.682 120.765 119.070 0.021 0.000 2.944 165 H HA 0.433 4.989 4.556 0.000 0.000 0.278 165 H C 1.548 176.887 175.328 0.017 0.000 1.083 165 H CA 0.746 56.807 56.048 0.022 0.000 1.479 165 H CB 0.965 30.743 29.762 0.026 0.000 1.486 165 H HN 0.622 nan 8.280 nan 0.000 0.493 166 E N 3.251 123.468 120.200 0.028 0.000 2.533 166 E HA -0.013 4.337 4.350 0.000 0.000 0.203 166 E C 1.435 178.069 176.600 0.058 0.000 1.101 166 E CA 0.368 56.785 56.400 0.029 0.000 0.894 166 E CB -0.723 28.971 29.700 -0.009 0.000 0.843 166 E HN 0.780 nan 8.360 nan 0.000 0.552 167 G N -0.223 108.648 108.800 0.117 0.000 2.151 167 G HA2 0.416 4.376 3.960 0.000 0.000 0.269 167 G HA3 0.416 4.376 3.960 0.000 0.000 0.269 167 G C 0.226 175.162 174.900 0.059 0.000 1.069 167 G CA 0.768 45.928 45.100 0.099 0.000 1.080 167 G HN 0.927 nan 8.290 nan 0.000 0.405 168 Q N 0.000 119.823 119.800 0.039 0.000 2.315 168 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 168 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 168 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 168 Q HN 0.000 nan 8.270 nan 0.000 0.481