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 1o50_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMKVKDVC KLISLKPTVV EEDTPIEEIV DRILEDPVTR TVYVARDNKL DATA SEQUENCE VGMIPVMHLL KVSGFHFFGF IPXXXXXXXS MKRLIAKNAS EIMLDPVYVH DATA SEQUENCE MDTPLEEALK LMIDNNIQEM PVVDEKGEIV GDLNSLEILL ALWKGREK 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.159 175.328 -0.282 0.000 0.993 -2 H CA 0.000 55.841 56.048 -0.345 0.000 1.023 -2 H CB 0.000 29.551 29.762 -0.352 0.000 1.292 -1 H N 3.251 122.014 119.070 -0.511 0.000 3.141 -1 H HA -0.256 4.300 4.556 0.000 0.000 0.260 -1 H C 0.061 175.337 175.328 -0.085 0.000 1.132 -1 H CA 0.783 56.645 56.048 -0.309 0.000 1.171 -1 H CB -1.245 28.266 29.762 -0.418 0.000 1.274 -1 H HN 0.971 nan 8.280 nan 0.000 0.329 0 H N -2.739 116.341 119.070 0.018 0.000 2.690 0 H HA -0.183 4.373 4.556 0.000 0.000 0.309 0 H C 0.308 175.644 175.328 0.014 0.000 1.138 0 H CA 0.918 56.974 56.048 0.014 0.000 1.142 0 H CB -1.356 28.411 29.762 0.009 0.000 1.410 0 H HN 0.459 nan 8.280 nan 0.000 0.409 1 M N 0.360 120.002 119.600 0.070 0.000 2.248 1 M HA 0.159 4.639 4.480 0.000 0.000 0.337 1 M C 0.750 177.082 176.300 0.053 0.000 1.121 1 M CA 0.993 56.328 55.300 0.057 0.000 1.155 1 M CB 0.813 33.438 32.600 0.042 0.000 1.514 1 M HN 0.190 nan 8.290 nan 0.000 0.452 2 K N 0.636 121.066 120.400 0.050 0.000 2.352 2 K HA 0.395 4.716 4.320 0.000 0.000 0.240 2 K C 0.615 177.242 176.600 0.045 0.000 1.017 2 K CA -0.910 55.406 56.287 0.048 0.000 0.851 2 K CB 1.780 34.310 32.500 0.050 0.000 1.261 2 K HN 0.357 nan 8.250 nan 0.000 0.451 3 V N 1.874 121.816 119.914 0.047 0.000 2.392 3 V HA -0.312 3.808 4.120 0.000 0.000 0.249 3 V C 2.082 178.202 176.094 0.044 0.000 1.059 3 V CA 2.180 64.507 62.300 0.046 0.000 1.051 3 V CB -0.754 31.099 31.823 0.049 0.000 0.658 3 V HN 0.785 nan 8.190 nan 0.000 0.455 4 K N 0.090 120.517 120.400 0.044 0.000 2.211 4 K HA -0.227 4.093 4.320 0.000 0.000 0.204 4 K C 1.372 177.992 176.600 0.034 0.000 1.047 4 K CA 2.055 58.365 56.287 0.038 0.000 0.935 4 K CB -0.418 32.103 32.500 0.035 0.000 0.728 4 K HN 0.428 nan 8.250 nan 0.000 0.452 5 D N 0.662 121.083 120.400 0.035 0.000 2.289 5 D HA -0.033 4.607 4.640 0.000 0.000 0.207 5 D C 1.746 178.068 176.300 0.036 0.000 0.966 5 D CA 0.770 54.790 54.000 0.033 0.000 0.868 5 D CB 0.454 41.274 40.800 0.034 0.000 0.943 5 D HN 0.170 nan 8.370 nan 0.000 0.514 6 V N 0.913 120.851 119.914 0.039 0.000 3.307 6 V HA -0.073 4.047 4.120 0.000 0.000 0.244 6 V C 2.449 178.569 176.094 0.043 0.000 1.196 6 V CA 0.612 62.937 62.300 0.043 0.000 1.132 6 V CB 0.259 32.108 31.823 0.044 0.000 0.875 6 V HN 0.372 nan 8.190 nan 0.000 0.468 7 C N -0.311 119.014 119.300 0.041 0.000 2.511 7 C HA 0.126 4.586 4.460 0.000 0.000 0.277 7 C C 1.699 176.713 174.990 0.040 0.000 1.451 7 C CA 0.260 59.303 59.018 0.042 0.000 1.735 7 C CB -1.511 26.253 27.740 0.041 0.000 1.704 7 C HN 0.457 nan 8.230 nan 0.000 0.571 8 K N -0.172 120.250 120.400 0.037 0.000 2.438 8 K HA 0.378 4.698 4.320 0.000 0.000 0.205 8 K C 1.338 177.958 176.600 0.034 0.000 1.033 8 K CA -0.185 56.122 56.287 0.033 0.000 1.089 8 K CB 0.216 32.733 32.500 0.029 0.000 0.857 8 K HN 0.491 nan 8.250 nan 0.000 0.522 9 L N 0.619 121.864 121.223 0.037 0.000 2.217 9 L HA 0.090 4.430 4.340 0.000 0.000 0.211 9 L C 0.620 177.512 176.870 0.037 0.000 1.107 9 L CA 0.955 55.818 54.840 0.039 0.000 0.783 9 L CB 0.064 42.150 42.059 0.045 0.000 0.919 9 L HN 0.101 nan 8.230 nan 0.000 0.442 10 I N -1.655 118.938 120.570 0.038 0.000 2.608 10 I HA 0.116 4.287 4.170 0.000 0.000 0.295 10 I C 0.164 176.301 176.117 0.034 0.000 1.049 10 I CA -0.418 60.903 61.300 0.035 0.000 1.063 10 I CB 2.165 40.187 38.000 0.037 0.000 1.248 10 I HN -0.275 nan 8.210 nan 0.000 0.424 11 S N 6.727 122.445 115.700 0.030 0.000 2.423 11 S HA 0.452 4.922 4.470 0.000 0.000 0.302 11 S C -0.512 174.107 174.600 0.031 0.000 1.143 11 S CA -0.389 57.828 58.200 0.029 0.000 1.080 11 S CB -0.584 62.630 63.200 0.024 0.000 1.081 11 S HN 0.349 nan 8.310 nan 0.000 0.522 12 L N 4.593 125.838 121.223 0.038 0.000 2.334 12 L HA 0.598 4.938 4.340 0.000 0.000 0.276 12 L C -0.532 176.366 176.870 0.047 0.000 1.014 12 L CA -1.024 53.841 54.840 0.042 0.000 0.815 12 L CB 1.772 43.863 42.059 0.053 0.000 1.268 12 L HN 0.418 nan 8.230 nan 0.000 0.428 13 K N 2.721 123.147 120.400 0.044 0.000 2.339 13 K HA 0.467 4.787 4.320 0.000 0.000 0.264 13 K C -2.545 174.093 176.600 0.063 0.000 0.986 13 K CA -1.596 54.721 56.287 0.049 0.000 0.866 13 K CB 0.875 33.396 32.500 0.034 0.000 1.103 13 K HN 0.186 nan 8.250 nan 0.000 0.441 14 P HA 0.024 nan 4.420 nan 0.000 0.268 14 P C -0.714 176.636 177.300 0.083 0.000 1.204 14 P CA -0.326 62.877 63.100 0.171 0.000 0.768 14 P CB 0.581 32.467 31.700 0.311 0.000 0.842 15 T N 2.683 117.221 114.554 -0.026 0.000 2.738 15 T HA 0.353 4.703 4.350 0.000 0.000 0.298 15 T C -0.146 174.533 174.700 -0.035 0.000 0.962 15 T CA -0.247 61.823 62.100 -0.051 0.000 0.972 15 T CB 0.100 68.902 68.868 -0.109 0.000 0.928 15 T HN 0.045 nan 8.240 nan 0.000 0.474 16 V N 5.193 125.133 119.914 0.044 0.000 2.444 16 V HA 0.630 4.750 4.120 0.000 0.000 0.294 16 V C 0.211 176.334 176.094 0.049 0.000 1.022 16 V CA -0.898 61.454 62.300 0.088 0.000 0.850 16 V CB 1.486 33.379 31.823 0.117 0.000 0.992 16 V HN 0.765 nan 8.190 nan 0.000 0.426 17 V N 1.213 121.155 119.914 0.047 0.000 3.166 17 V HA 0.776 4.896 4.120 0.000 0.000 0.317 17 V C -0.330 175.786 176.094 0.038 0.000 1.136 17 V CA -0.775 61.544 62.300 0.033 0.000 1.035 17 V CB 2.199 34.035 31.823 0.022 0.000 1.110 17 V HN 0.704 nan 8.190 nan 0.000 0.450 18 E N 0.134 120.351 120.200 0.028 0.000 2.254 18 E HA 0.362 4.712 4.350 0.000 0.000 0.261 18 E C 0.734 177.349 176.600 0.024 0.000 1.051 18 E CA -0.465 55.950 56.400 0.025 0.000 0.902 18 E CB 1.729 31.440 29.700 0.018 0.000 1.168 18 E HN 0.810 nan 8.360 nan 0.000 0.423 19 E N 0.511 120.725 120.200 0.023 0.000 2.153 19 E HA -0.189 4.161 4.350 0.000 0.000 0.194 19 E C 0.619 177.230 176.600 0.017 0.000 0.988 19 E CA 1.260 57.673 56.400 0.022 0.000 0.811 19 E CB 0.153 29.864 29.700 0.020 0.000 0.746 19 E HN 0.372 nan 8.360 nan 0.000 0.466 20 D N -0.241 120.167 120.400 0.014 0.000 2.342 20 D HA -0.029 4.611 4.640 0.000 0.000 0.221 20 D C -0.071 176.234 176.300 0.008 0.000 1.101 20 D CA 0.024 54.029 54.000 0.010 0.000 0.837 20 D CB -0.210 40.595 40.800 0.008 0.000 0.938 20 D HN -0.249 nan 8.370 nan 0.000 0.508 21 T N 3.124 117.684 114.554 0.011 0.000 2.817 21 T HA 0.203 4.553 4.350 0.000 0.000 0.295 21 T C -2.412 172.291 174.700 0.005 0.000 0.958 21 T CA -0.761 61.345 62.100 0.009 0.000 1.157 21 T CB 1.111 69.986 68.868 0.012 0.000 0.898 21 T HN 0.085 nan 8.240 nan 0.000 0.536 22 P HA 0.202 nan 4.420 nan 0.000 0.269 22 P C 0.893 178.192 177.300 -0.002 0.000 1.209 22 P CA -0.258 62.841 63.100 -0.002 0.000 0.776 22 P CB 0.520 32.220 31.700 0.000 0.000 0.876 23 I N 1.253 121.818 120.570 -0.008 0.000 2.286 23 I HA -0.239 3.931 4.170 0.000 0.000 0.248 23 I C 2.209 178.329 176.117 0.006 0.000 1.115 23 I CA 1.500 62.797 61.300 -0.005 0.000 1.392 23 I CB -0.347 37.640 38.000 -0.022 0.000 1.065 23 I HN 0.542 nan 8.210 nan 0.000 0.418 24 E N 1.109 121.315 120.200 0.009 0.000 2.118 24 E HA -0.310 4.040 4.350 0.000 0.000 0.195 24 E C 2.086 178.691 176.600 0.007 0.000 0.992 24 E CA 1.491 57.900 56.400 0.014 0.000 0.804 24 E CB 0.001 29.712 29.700 0.018 0.000 0.741 24 E HN 0.476 nan 8.360 nan 0.000 0.458 25 E N 0.127 120.330 120.200 0.005 0.000 2.152 25 E HA -0.150 4.201 4.350 0.000 0.000 0.192 25 E C 2.084 178.685 176.600 0.001 0.000 0.983 25 E CA 0.696 57.098 56.400 0.003 0.000 0.818 25 E CB -0.004 29.698 29.700 0.004 0.000 0.758 25 E HN 0.364 nan 8.360 nan 0.000 0.467 26 I N 0.356 120.927 120.570 0.002 0.000 2.226 26 I HA -0.250 3.920 4.170 0.000 0.000 0.245 26 I C 2.315 178.430 176.117 -0.004 0.000 1.100 26 I CA 0.637 61.936 61.300 -0.002 0.000 1.374 26 I CB -0.183 37.818 38.000 0.001 0.000 1.057 26 I HN 0.054 nan 8.210 nan 0.000 0.413 27 V N 0.952 120.866 119.914 0.001 0.000 2.287 27 V HA -0.309 3.811 4.120 0.000 0.000 0.248 27 V C 2.125 178.217 176.094 -0.003 0.000 1.053 27 V CA 2.040 64.341 62.300 0.000 0.000 1.027 27 V CB -0.719 31.107 31.823 0.005 0.000 0.646 27 V HN 0.416 nan 8.190 nan 0.000 0.447 28 D N -0.145 120.253 120.400 -0.002 0.000 2.104 28 D HA -0.163 4.477 4.640 0.000 0.000 0.194 28 D C 2.395 178.692 176.300 -0.005 0.000 0.994 28 D CA 1.083 55.081 54.000 -0.003 0.000 0.830 28 D CB -0.337 40.462 40.800 -0.001 0.000 0.959 28 D HN 0.286 nan 8.370 nan 0.000 0.452 29 R N 0.471 120.967 120.500 -0.007 0.000 2.091 29 R HA -0.065 4.275 4.340 0.000 0.000 0.238 29 R C 2.591 178.882 176.300 -0.016 0.000 1.136 29 R CA 0.460 56.554 56.100 -0.011 0.000 0.959 29 R CB -0.871 29.421 30.300 -0.014 0.000 0.856 29 R HN 0.358 nan 8.270 nan 0.000 0.437 30 I N 0.777 121.337 120.570 -0.017 0.000 2.252 30 I HA -0.244 3.926 4.170 0.000 0.000 0.245 30 I C 2.243 178.352 176.117 -0.013 0.000 1.102 30 I CA 1.040 62.328 61.300 -0.020 0.000 1.385 30 I CB -0.293 37.697 38.000 -0.017 0.000 1.064 30 I HN 0.032 nan 8.210 nan 0.000 0.414 31 L N 0.224 121.442 121.223 -0.009 0.000 2.191 31 L HA -0.177 4.164 4.340 0.000 0.000 0.212 31 L C 2.580 179.447 176.870 -0.006 0.000 1.103 31 L CA 1.015 55.850 54.840 -0.007 0.000 0.769 31 L CB -0.541 41.514 42.059 -0.007 0.000 0.908 31 L HN 0.300 nan 8.230 nan 0.000 0.438 32 E N 0.038 120.235 120.200 -0.006 0.000 2.216 32 E HA -0.170 4.180 4.350 0.000 0.000 0.192 32 E C 0.026 176.624 176.600 -0.004 0.000 0.988 32 E CA 0.793 57.191 56.400 -0.004 0.000 0.834 32 E CB 0.321 30.019 29.700 -0.003 0.000 0.772 32 E HN 0.264 nan 8.360 nan 0.000 0.479 33 D N -0.278 120.118 120.400 -0.006 0.000 2.513 33 D HA 0.137 4.778 4.640 0.000 0.000 0.295 33 D C -2.088 174.207 176.300 -0.008 0.000 1.202 33 D CA -1.813 52.183 54.000 -0.006 0.000 0.849 33 D CB 1.107 41.903 40.800 -0.007 0.000 1.116 33 D HN -0.048 nan 8.370 nan 0.000 0.502 34 P HA -0.091 nan 4.420 nan 0.000 0.234 34 P C 1.456 178.754 177.300 -0.004 0.000 1.167 34 P CA 0.157 63.253 63.100 -0.006 0.000 0.763 34 P CB 0.508 32.206 31.700 -0.004 0.000 0.835 35 V N -0.127 119.786 119.914 -0.002 0.000 2.913 35 V HA -0.069 4.051 4.120 0.000 0.000 0.260 35 V C 0.623 176.715 176.094 -0.003 0.000 1.098 35 V CA 1.381 63.682 62.300 0.002 0.000 1.121 35 V CB -1.257 30.570 31.823 0.008 0.000 0.714 35 V HN 0.115 nan 8.190 nan 0.000 0.487 36 T N 0.877 115.422 114.554 -0.015 0.000 2.902 36 T HA 0.137 4.487 4.350 0.000 0.000 0.301 36 T C 0.967 175.647 174.700 -0.033 0.000 1.012 36 T CA 0.284 62.363 62.100 -0.036 0.000 1.151 36 T CB 0.761 69.597 68.868 -0.053 0.000 0.946 36 T HN 0.427 nan 8.240 nan 0.000 0.542 37 R N 0.815 121.291 120.500 -0.040 0.000 2.453 37 R HA 0.179 4.519 4.340 0.000 0.000 0.233 37 R C -0.019 176.260 176.300 -0.035 0.000 0.895 37 R CA 0.099 56.187 56.100 -0.020 0.000 1.028 37 R CB 0.997 31.302 30.300 0.007 0.000 1.255 37 R HN 0.486 nan 8.270 nan 0.000 0.571 38 T N 0.685 115.177 114.554 -0.104 0.000 2.991 38 T HA 0.330 4.680 4.350 0.000 0.000 0.303 38 T C -0.808 173.630 174.700 -0.437 0.000 1.015 38 T CA -0.512 61.489 62.100 -0.165 0.000 1.007 38 T CB 2.764 71.602 68.868 -0.050 0.000 1.034 38 T HN -0.252 nan 8.240 nan 0.000 0.446 39 V N 3.976 123.704 119.914 -0.310 0.000 2.509 39 V HA 0.435 4.555 4.120 0.000 0.000 0.284 39 V C -0.814 175.107 176.094 -0.288 0.000 1.047 39 V CA -0.598 61.495 62.300 -0.346 0.000 0.952 39 V CB 0.336 32.082 31.823 -0.127 0.000 0.988 39 V HN 0.727 nan 8.190 nan 0.000 0.469 40 Y N 2.837 123.153 120.300 0.027 0.000 2.457 40 Y HA 0.693 5.243 4.550 0.000 0.000 0.333 40 Y C 0.094 176.005 175.900 0.019 0.000 1.119 40 Y CA -1.397 56.717 58.100 0.023 0.000 1.143 40 Y CB 1.483 39.952 38.460 0.016 0.000 1.230 40 Y HN 0.298 nan 8.280 nan 0.000 0.469 41 V N 1.862 121.888 119.914 0.187 0.000 2.444 41 V HA 0.855 4.975 4.120 0.000 0.000 0.294 41 V C -0.212 175.929 176.094 0.079 0.000 1.022 41 V CA -0.936 61.426 62.300 0.103 0.000 0.850 41 V CB 0.994 32.863 31.823 0.077 0.000 0.992 41 V HN 0.939 nan 8.190 nan 0.000 0.426 42 A N 4.939 127.794 122.820 0.058 0.000 2.350 42 A HA 0.990 5.310 4.320 0.000 0.000 0.318 42 A C -0.423 177.174 177.584 0.022 0.000 1.132 42 A CA -0.893 51.163 52.037 0.032 0.000 0.811 42 A CB 1.936 20.953 19.000 0.029 0.000 1.313 42 A HN 0.717 nan 8.150 nan 0.000 0.454 43 R N 1.046 121.552 120.500 0.011 0.000 2.512 43 R HA 0.313 4.654 4.340 0.000 0.000 0.291 43 R C -1.436 174.865 176.300 0.002 0.000 1.097 43 R CA -0.292 55.813 56.100 0.008 0.000 0.940 43 R CB 0.824 31.130 30.300 0.009 0.000 1.198 43 R HN 0.883 nan 8.270 nan 0.000 0.429 44 D N 3.352 123.753 120.400 0.002 0.000 2.723 44 D HA -0.223 4.417 4.640 0.000 0.000 0.236 44 D C -0.243 176.053 176.300 -0.005 0.000 1.138 44 D CA 1.150 55.149 54.000 -0.001 0.000 0.676 44 D CB -0.659 40.140 40.800 -0.002 0.000 1.069 44 D HN 0.849 nan 8.370 nan 0.000 0.430 45 N N -1.854 116.844 118.700 -0.004 0.000 2.828 45 N HA -0.184 4.556 4.740 0.000 0.000 0.248 45 N C -0.393 175.103 175.510 -0.023 0.000 1.044 45 N CA 1.185 54.230 53.050 -0.009 0.000 0.851 45 N CB -0.271 38.211 38.487 -0.009 0.000 1.136 45 N HN 0.420 nan 8.380 nan 0.000 0.572 46 K N 0.864 121.249 120.400 -0.025 0.000 2.138 46 K HA 0.366 4.686 4.320 0.000 0.000 0.263 46 K C 0.214 176.788 176.600 -0.044 0.000 0.965 46 K CA -0.862 55.400 56.287 -0.043 0.000 0.868 46 K CB 1.632 34.110 32.500 -0.035 0.000 1.083 46 K HN 0.067 nan 8.250 nan 0.000 0.443 47 L N 3.728 124.902 121.223 -0.081 0.000 2.418 47 L HA -0.001 4.340 4.340 0.000 0.000 0.274 47 L C 0.690 177.537 176.870 -0.039 0.000 1.135 47 L CA 0.398 55.192 54.840 -0.076 0.000 0.870 47 L CB 0.522 42.482 42.059 -0.165 0.000 1.154 47 L HN 0.547 nan 8.230 nan 0.000 0.462 48 V N 1.964 121.880 119.914 0.004 0.000 3.562 48 V HA 0.762 4.882 4.120 0.000 0.000 0.270 48 V C 0.548 176.666 176.094 0.041 0.000 1.418 48 V CA 0.568 62.880 62.300 0.020 0.000 1.033 48 V CB -0.087 31.747 31.823 0.018 0.000 0.820 48 V HN 0.858 nan 8.190 nan 0.000 0.441 49 G N 0.837 109.675 108.800 0.062 0.000 2.600 49 G HA2 0.707 4.667 3.960 0.000 0.000 0.293 49 G HA3 0.707 4.667 3.960 0.000 0.000 0.293 49 G C -1.334 173.641 174.900 0.125 0.000 1.408 49 G CA -0.449 44.697 45.100 0.076 0.000 0.782 49 G HN 0.718 nan 8.290 nan 0.000 0.482 50 M N -0.994 118.676 119.600 0.118 0.000 2.531 50 M HA 0.809 5.289 4.480 0.000 0.000 0.286 50 M C -1.888 174.473 176.300 0.102 0.000 1.232 50 M CA -0.938 54.460 55.300 0.165 0.000 0.877 50 M CB 2.570 35.303 32.600 0.222 0.000 1.726 50 M HN 0.299 nan 8.290 nan 0.000 0.463 51 I N 2.163 122.786 120.570 0.089 0.000 2.521 51 I HA 0.419 4.589 4.170 0.000 0.000 0.277 51 I C -2.504 173.658 176.117 0.076 0.000 1.054 51 I CA -1.790 59.578 61.300 0.113 0.000 1.117 51 I CB 1.732 39.793 38.000 0.101 0.000 1.217 51 I HN 0.447 nan 8.210 nan 0.000 0.469 52 P HA 0.024 nan 4.420 nan 0.000 0.266 52 P C 1.177 178.534 177.300 0.095 0.000 1.195 52 P CA -0.056 63.090 63.100 0.078 0.000 0.768 52 P CB 1.047 32.797 31.700 0.084 0.000 0.838 53 V N 2.586 122.532 119.914 0.053 0.000 2.469 53 V HA -0.255 3.865 4.120 0.000 0.000 0.251 53 V C 2.101 178.238 176.094 0.072 0.000 1.064 53 V CA 2.112 64.441 62.300 0.048 0.000 1.066 53 V CB -0.959 30.880 31.823 0.026 0.000 0.667 53 V HN 0.618 nan 8.190 nan 0.000 0.461 54 M N -0.253 119.399 119.600 0.087 0.000 2.254 54 M HA -0.096 4.384 4.480 0.000 0.000 0.265 54 M C 1.973 178.356 176.300 0.139 0.000 1.066 54 M CA 1.820 57.180 55.300 0.099 0.000 1.123 54 M CB -0.774 31.880 32.600 0.090 0.000 1.388 54 M HN 0.484 nan 8.290 nan 0.000 0.425 55 H N -0.236 118.864 119.070 0.049 0.000 2.353 55 H HA -0.099 4.457 4.556 0.000 0.000 0.300 55 H C 1.700 177.067 175.328 0.065 0.000 1.090 55 H CA 2.136 58.214 56.048 0.051 0.000 1.327 55 H CB -0.348 29.437 29.762 0.037 0.000 1.383 55 H HN 0.383 nan 8.280 nan 0.000 0.508 56 L N -0.190 121.034 121.223 0.001 0.000 2.083 56 L HA -0.068 4.273 4.340 0.000 0.000 0.209 56 L C 2.205 179.082 176.870 0.012 0.000 1.083 56 L CA 1.321 56.139 54.840 -0.038 0.000 0.752 56 L CB -0.966 41.105 42.059 0.020 0.000 0.899 56 L HN 0.415 nan 8.230 nan 0.000 0.433 57 L N -0.618 120.638 121.223 0.054 0.000 2.056 57 L HA -0.194 4.146 4.340 0.000 0.000 0.207 57 L C 2.467 179.419 176.870 0.136 0.000 1.078 57 L CA 1.783 56.681 54.840 0.097 0.000 0.749 57 L CB -0.557 41.558 42.059 0.093 0.000 0.901 57 L HN 0.218 nan 8.230 nan 0.000 0.433 58 K N -1.400 119.064 120.400 0.106 0.000 2.025 58 K HA -0.101 4.219 4.320 0.000 0.000 0.207 58 K C 1.964 178.643 176.600 0.131 0.000 1.049 58 K CA 1.445 57.818 56.287 0.143 0.000 0.933 58 K CB -0.359 32.208 32.500 0.112 0.000 0.714 58 K HN 0.175 nan 8.250 nan 0.000 0.438 59 V N 1.374 121.278 119.914 -0.017 0.000 2.380 59 V HA -0.285 3.835 4.120 0.000 0.000 0.251 59 V C 2.095 178.291 176.094 0.169 0.000 1.063 59 V CA 1.984 64.286 62.300 0.003 0.000 1.055 59 V CB -0.342 31.371 31.823 -0.184 0.000 0.657 59 V HN 0.292 nan 8.190 nan 0.000 0.455 60 S N 0.288 116.101 115.700 0.189 0.000 2.357 60 S HA -0.073 4.397 4.470 0.000 0.000 0.221 60 S C 2.095 176.939 174.600 0.406 0.000 1.031 60 S CA 1.165 59.559 58.200 0.323 0.000 0.982 60 S CB -0.673 62.699 63.200 0.286 0.000 0.853 60 S HN 0.674 nan 8.310 nan 0.000 0.458 61 G N 0.894 109.936 108.800 0.403 0.000 2.442 61 G HA2 -0.224 3.737 3.960 0.000 0.000 0.219 61 G HA3 -0.224 3.737 3.960 0.000 0.000 0.219 61 G C 1.234 176.432 174.900 0.498 0.000 1.141 61 G CA 0.697 46.118 45.100 0.534 0.000 0.763 61 G HN 0.473 nan 8.290 nan 0.000 0.554 62 F N 0.928 121.033 119.950 0.259 0.000 2.113 62 F HA -0.013 4.514 4.527 0.000 0.000 0.297 62 F C 2.434 178.283 175.800 0.082 0.000 1.103 62 F CA 1.826 59.922 58.000 0.159 0.000 1.248 62 F CB -0.576 38.474 39.000 0.084 0.000 0.999 62 F HN 0.294 nan 8.300 nan 0.000 0.475 63 H N -0.974 118.015 119.070 -0.135 0.000 2.353 63 H HA -0.150 4.407 4.556 0.000 0.000 0.300 63 H C 1.790 176.765 175.328 -0.587 0.000 1.090 63 H CA 2.622 58.410 56.048 -0.434 0.000 1.327 63 H CB -0.475 29.013 29.762 -0.457 0.000 1.383 63 H HN 0.287 nan 8.280 nan 0.000 0.508 64 F N -1.942 117.830 119.950 -0.296 0.000 2.530 64 F HA 0.131 4.658 4.527 0.000 0.000 0.292 64 F C 0.986 176.364 175.800 -0.704 0.000 1.109 64 F CA 0.299 57.947 58.000 -0.587 0.000 1.450 64 F CB 0.289 38.848 39.000 -0.735 0.000 1.114 64 F HN 0.112 nan 8.300 nan 0.000 0.560 65 F N -1.057 118.945 119.950 0.088 0.000 2.746 65 F HA 0.407 4.934 4.527 0.000 0.000 0.320 65 F C 1.699 177.512 175.800 0.022 0.000 1.097 65 F CA -0.098 57.938 58.000 0.059 0.000 1.195 65 F CB -0.139 38.920 39.000 0.099 0.000 1.056 65 F HN -0.062 nan 8.300 nan 0.000 0.562 66 G N 1.218 110.028 108.800 0.016 0.000 2.225 66 G HA2 -0.356 3.605 3.960 0.000 0.000 0.267 66 G HA3 -0.356 3.605 3.960 0.000 0.000 0.267 66 G C 0.070 175.129 174.900 0.264 0.000 1.024 66 G CA -0.069 44.996 45.100 -0.059 0.000 0.784 66 G HN 0.261 nan 8.290 nan 0.000 0.507 67 F N 0.883 120.977 119.950 0.240 0.000 2.445 67 F HA 0.620 5.147 4.527 0.000 0.000 0.359 67 F C 0.588 176.570 175.800 0.304 0.000 1.101 67 F CA -1.554 56.591 58.000 0.242 0.000 1.177 67 F CB 0.400 39.525 39.000 0.208 0.000 1.110 67 F HN 0.083 nan 8.300 nan 0.000 0.522 68 I N 8.732 129.075 120.570 -0.377 0.000 2.307 68 I HA 0.268 4.438 4.170 0.000 0.000 0.289 68 I C -1.800 173.870 176.117 -0.745 0.000 1.021 68 I CA -1.751 59.324 61.300 -0.375 0.000 1.224 68 I CB 0.700 38.592 38.000 -0.179 0.000 1.376 68 I HN 0.535 nan 8.210 nan 0.000 0.470 78 M N 2.809 122.215 119.600 -0.324 0.000 2.249 78 M HA 0.635 5.115 4.480 0.000 0.000 0.351 78 M C -0.531 175.480 176.300 -0.480 0.000 1.180 78 M CA -0.355 54.660 55.300 -0.475 0.000 1.127 78 M CB 0.789 32.929 32.600 -0.766 0.000 1.546 78 M HN -0.011 nan 8.290 nan 0.000 0.461 79 K N 1.807 122.081 120.400 -0.210 0.000 2.352 79 K HA 0.531 4.851 4.320 0.000 0.000 0.240 79 K C -0.909 175.800 176.600 0.182 0.000 1.017 79 K CA -0.864 55.427 56.287 0.006 0.000 0.851 79 K CB 2.057 34.560 32.500 0.005 0.000 1.261 79 K HN 0.721 nan 8.250 nan 0.000 0.451 80 R N 1.357 121.975 120.500 0.196 0.000 2.390 80 R HA 0.246 4.586 4.340 0.000 0.000 0.291 80 R C -0.311 176.066 176.300 0.129 0.000 1.070 80 R CA -0.339 55.888 56.100 0.211 0.000 1.014 80 R CB 0.266 30.644 30.300 0.130 0.000 1.007 80 R HN 0.454 nan 8.270 nan 0.000 0.466 81 L N 5.917 127.216 121.223 0.126 0.000 2.380 81 L HA 0.095 4.435 4.340 0.000 0.000 0.273 81 L C 0.862 177.742 176.870 0.016 0.000 1.138 81 L CA -0.360 54.486 54.840 0.010 0.000 0.832 81 L CB 0.912 42.865 42.059 -0.176 0.000 1.124 81 L HN 0.727 nan 8.230 nan 0.000 0.454 82 I N 1.699 122.268 120.570 -0.002 0.000 3.632 82 I HA 0.069 4.240 4.170 0.000 0.000 0.246 82 I C 2.201 178.312 176.117 -0.011 0.000 1.125 82 I CA 0.817 62.118 61.300 0.003 0.000 1.519 82 I CB -0.938 37.068 38.000 0.010 0.000 1.555 82 I HN 0.658 nan 8.210 nan 0.000 0.452 83 A N 0.627 123.439 122.820 -0.013 0.000 2.066 83 A HA -0.115 4.206 4.320 0.000 0.000 0.218 83 A C 0.929 178.496 177.584 -0.030 0.000 1.157 83 A CA 0.614 52.642 52.037 -0.015 0.000 0.670 83 A CB -0.530 18.466 19.000 -0.007 0.000 0.804 83 A HN 0.480 nan 8.150 nan 0.000 0.453 84 K N -0.053 120.314 120.400 -0.054 0.000 3.689 84 K HA -0.209 4.111 4.320 0.000 0.000 0.276 84 K C -0.560 176.012 176.600 -0.046 0.000 0.932 84 K CA 0.769 57.005 56.287 -0.085 0.000 0.758 84 K CB -1.722 30.708 32.500 -0.117 0.000 1.500 84 K HN 0.944 nan 8.250 nan 0.000 0.448 85 N N -1.466 117.217 118.700 -0.028 0.000 2.629 85 N HA 0.664 5.404 4.740 0.000 0.000 0.279 85 N C 0.807 176.318 175.510 0.002 0.000 1.344 85 N CA -0.501 52.543 53.050 -0.010 0.000 0.789 85 N CB 0.706 39.192 38.487 -0.003 0.000 1.508 85 N HN -0.064 nan 8.380 nan 0.000 0.516 86 A N 0.278 123.105 122.820 0.012 0.000 1.917 86 A HA -0.203 4.118 4.320 0.000 0.000 0.219 86 A C 1.969 179.574 177.584 0.035 0.000 1.182 86 A CA 2.769 54.822 52.037 0.027 0.000 0.633 86 A CB -1.603 17.415 19.000 0.030 0.000 0.819 86 A HN 0.921 nan 8.150 nan 0.000 0.448 87 S N -0.361 115.356 115.700 0.027 0.000 2.447 87 S HA -0.145 4.325 4.470 0.000 0.000 0.233 87 S C 1.526 176.145 174.600 0.032 0.000 1.006 87 S CA 1.324 59.542 58.200 0.030 0.000 0.957 87 S CB -0.394 62.819 63.200 0.022 0.000 0.773 87 S HN 0.694 nan 8.310 nan 0.000 0.507 88 E N 1.031 121.247 120.200 0.027 0.000 2.216 88 E HA 0.055 4.405 4.350 0.000 0.000 0.192 88 E C 1.899 178.529 176.600 0.050 0.000 0.988 88 E CA 1.268 57.684 56.400 0.027 0.000 0.834 88 E CB -0.178 29.527 29.700 0.008 0.000 0.772 88 E HN 0.911 nan 8.360 nan 0.000 0.479 89 I N -1.622 118.989 120.570 0.067 0.000 4.057 89 I HA 0.184 4.354 4.170 0.000 0.000 0.334 89 I C 0.988 177.234 176.117 0.216 0.000 1.308 89 I CA -0.441 60.944 61.300 0.142 0.000 1.125 89 I CB 0.039 38.080 38.000 0.067 0.000 1.034 89 I HN -0.112 nan 8.210 nan 0.000 0.401 90 M N 2.166 121.837 119.600 0.118 0.000 2.248 90 M HA 0.434 4.914 4.480 0.000 0.000 0.337 90 M C -1.018 175.305 176.300 0.039 0.000 1.121 90 M CA 0.398 55.751 55.300 0.089 0.000 1.155 90 M CB 0.981 33.622 32.600 0.068 0.000 1.514 90 M HN 0.092 nan 8.290 nan 0.000 0.452 91 L N 0.998 122.212 121.223 -0.014 0.000 2.332 91 L HA 0.455 4.795 4.340 0.000 0.000 0.269 91 L C -0.172 176.691 176.870 -0.011 0.000 1.016 91 L CA -1.107 53.693 54.840 -0.067 0.000 0.809 91 L CB 1.383 43.337 42.059 -0.175 0.000 1.280 91 L HN 0.665 nan 8.230 nan 0.000 0.447 92 D N 2.313 122.706 120.400 -0.013 0.000 2.493 92 D HA 0.085 4.725 4.640 0.000 0.000 0.240 92 D C -2.154 174.166 176.300 0.032 0.000 1.142 92 D CA -0.572 53.437 54.000 0.015 0.000 0.872 92 D CB 0.301 41.103 40.800 0.005 0.000 1.173 92 D HN 0.190 nan 8.370 nan 0.000 0.467 93 P HA 0.042 nan 4.420 nan 0.000 0.271 93 P C -0.534 176.827 177.300 0.102 0.000 1.216 93 P CA -0.289 62.883 63.100 0.120 0.000 0.771 93 P CB 0.718 32.511 31.700 0.155 0.000 0.864 94 V N 5.380 125.322 119.914 0.047 0.000 2.384 94 V HA 0.430 4.550 4.120 0.000 0.000 0.287 94 V C -0.196 175.875 176.094 -0.038 0.000 1.020 94 V CA -0.250 61.996 62.300 -0.090 0.000 0.850 94 V CB 0.341 32.124 31.823 -0.067 0.000 0.987 94 V HN 0.583 nan 8.190 nan 0.000 0.436 95 Y N 3.818 124.051 120.300 -0.111 0.000 2.644 95 Y HA 0.919 5.469 4.550 0.000 0.000 0.338 95 Y C -0.523 175.249 175.900 -0.212 0.000 1.119 95 Y CA -1.545 56.453 58.100 -0.170 0.000 1.060 95 Y CB 1.530 39.860 38.460 -0.217 0.000 1.294 95 Y HN 0.452 nan 8.280 nan 0.000 0.472 96 V N -1.890 118.020 119.914 -0.007 0.000 3.158 96 V HA 0.706 4.826 4.120 0.000 0.000 0.315 96 V C -0.906 175.068 176.094 -0.200 0.000 1.148 96 V CA -0.695 61.540 62.300 -0.108 0.000 1.042 96 V CB 2.003 33.805 31.823 -0.034 0.000 1.101 96 V HN 0.991 nan 8.190 nan 0.000 0.448 97 H N 0.864 119.992 119.070 0.097 0.000 2.737 97 H HA 0.522 5.079 4.556 0.000 0.000 0.358 97 H C 0.774 176.127 175.328 0.041 0.000 1.187 97 H CA -0.866 55.222 56.048 0.066 0.000 1.221 97 H CB 1.732 31.532 29.762 0.063 0.000 1.799 97 H HN 0.532 nan 8.280 nan 0.000 0.568 98 M N 0.881 120.585 119.600 0.173 0.000 2.149 98 M HA -0.132 4.348 4.480 0.000 0.000 0.261 98 M C 1.191 177.541 176.300 0.083 0.000 1.064 98 M CA 1.501 56.858 55.300 0.095 0.000 1.102 98 M CB -0.768 31.872 32.600 0.066 0.000 1.369 98 M HN 0.618 nan 8.290 nan 0.000 0.408 99 D N -1.267 119.190 120.400 0.094 0.000 2.339 99 D HA -0.013 4.627 4.640 0.000 0.000 0.217 99 D C -0.078 176.269 176.300 0.078 0.000 1.050 99 D CA 0.124 54.163 54.000 0.066 0.000 0.856 99 D CB -0.630 40.193 40.800 0.039 0.000 0.922 99 D HN 0.071 nan 8.370 nan 0.000 0.518 100 T N 3.097 117.715 114.554 0.106 0.000 2.902 100 T HA 0.163 4.514 4.350 0.000 0.000 0.301 100 T C -2.432 172.302 174.700 0.058 0.000 1.012 100 T CA -0.678 61.474 62.100 0.087 0.000 1.151 100 T CB 1.039 69.957 68.868 0.083 0.000 0.946 100 T HN 0.062 nan 8.240 nan 0.000 0.542 101 P HA 0.012 nan 4.420 nan 0.000 0.262 101 P C 0.915 178.232 177.300 0.028 0.000 1.182 101 P CA -0.268 62.855 63.100 0.039 0.000 0.761 101 P CB 0.403 32.122 31.700 0.032 0.000 0.795 102 L N 5.368 126.608 121.223 0.028 0.000 2.043 102 L HA -0.249 4.091 4.340 0.000 0.000 0.212 102 L C 2.074 178.950 176.870 0.010 0.000 1.075 102 L CA 2.041 56.894 54.840 0.022 0.000 0.752 102 L CB -1.062 41.011 42.059 0.024 0.000 0.891 102 L HN 0.478 nan 8.230 nan 0.000 0.432 103 E N -0.939 119.262 120.200 0.002 0.000 2.153 103 E HA -0.309 4.041 4.350 0.000 0.000 0.194 103 E C 1.953 178.548 176.600 -0.007 0.000 0.988 103 E CA 1.346 57.741 56.400 -0.009 0.000 0.811 103 E CB -0.668 29.021 29.700 -0.019 0.000 0.746 103 E HN 0.776 nan 8.360 nan 0.000 0.466 104 E N 1.432 121.631 120.200 -0.002 0.000 2.106 104 E HA -0.166 4.184 4.350 0.000 0.000 0.192 104 E C 2.087 178.679 176.600 -0.012 0.000 0.984 104 E CA 1.027 57.422 56.400 -0.007 0.000 0.806 104 E CB -0.156 29.543 29.700 -0.002 0.000 0.750 104 E HN 0.325 nan 8.360 nan 0.000 0.458 105 A N 1.521 124.338 122.820 -0.004 0.000 1.930 105 A HA -0.115 4.206 4.320 0.000 0.000 0.217 105 A C 2.231 179.815 177.584 -0.000 0.000 1.175 105 A CA 1.211 53.246 52.037 -0.004 0.000 0.627 105 A CB -0.698 18.307 19.000 0.009 0.000 0.815 105 A HN 0.454 nan 8.150 nan 0.000 0.443 106 L N -0.516 120.708 121.223 0.003 0.000 2.093 106 L HA -0.137 4.203 4.340 0.000 0.000 0.208 106 L C 2.450 179.320 176.870 -0.001 0.000 1.085 106 L CA 2.235 57.078 54.840 0.005 0.000 0.755 106 L CB -0.286 41.774 42.059 0.002 0.000 0.904 106 L HN 0.457 nan 8.230 nan 0.000 0.435 107 K N -0.013 120.381 120.400 -0.009 0.000 2.057 107 K HA -0.196 4.124 4.320 0.000 0.000 0.207 107 K C 2.094 178.684 176.600 -0.016 0.000 1.049 107 K CA 1.739 58.018 56.287 -0.013 0.000 0.931 107 K CB -0.202 32.288 32.500 -0.017 0.000 0.714 107 K HN 0.398 nan 8.250 nan 0.000 0.440 108 L N 0.576 121.786 121.223 -0.022 0.000 2.017 108 L HA -0.220 4.120 4.340 0.000 0.000 0.208 108 L C 2.743 179.603 176.870 -0.016 0.000 1.073 108 L CA 1.416 56.237 54.840 -0.031 0.000 0.745 108 L CB -0.342 41.688 42.059 -0.049 0.000 0.894 108 L HN 0.319 nan 8.230 nan 0.000 0.432 109 M N -0.581 119.018 119.600 -0.003 0.000 2.065 109 M HA -0.271 4.209 4.480 0.000 0.000 0.259 109 M C 2.335 178.641 176.300 0.010 0.000 1.069 109 M CA 2.005 57.311 55.300 0.010 0.000 1.110 109 M CB -0.464 32.148 32.600 0.021 0.000 1.328 109 M HN 0.203 nan 8.290 nan 0.000 0.405 110 I N 0.090 120.664 120.570 0.007 0.000 2.142 110 I HA -0.308 3.862 4.170 0.000 0.000 0.240 110 I C 1.884 178.002 176.117 0.002 0.000 1.078 110 I CA 1.273 62.578 61.300 0.008 0.000 1.343 110 I CB -0.572 37.431 38.000 0.007 0.000 1.046 110 I HN 0.244 nan 8.210 nan 0.000 0.405 111 D N 0.751 121.148 120.400 -0.005 0.000 2.149 111 D HA -0.157 4.484 4.640 0.000 0.000 0.198 111 D C 1.618 177.912 176.300 -0.011 0.000 0.990 111 D CA 1.189 55.183 54.000 -0.010 0.000 0.839 111 D CB -0.352 40.437 40.800 -0.018 0.000 0.948 111 D HN 0.352 nan 8.370 nan 0.000 0.460 112 N N 0.416 119.109 118.700 -0.011 0.000 2.280 112 N HA -0.054 4.686 4.740 0.000 0.000 0.192 112 N C -0.081 175.429 175.510 0.002 0.000 1.109 112 N CA 0.019 53.062 53.050 -0.012 0.000 0.855 112 N CB 0.254 38.730 38.487 -0.019 0.000 0.974 112 N HN 0.033 nan 8.380 nan 0.000 0.482 113 N N 1.411 120.117 118.700 0.009 0.000 2.714 113 N HA -0.177 4.563 4.740 0.000 0.000 0.252 113 N C -0.710 174.817 175.510 0.028 0.000 1.014 113 N CA 0.447 53.509 53.050 0.021 0.000 0.735 113 N CB -1.539 36.963 38.487 0.025 0.000 0.924 113 N HN 0.517 nan 8.380 nan 0.000 0.540 114 I N -3.787 116.800 120.570 0.028 0.000 2.846 114 I HA 0.457 4.628 4.170 0.000 0.000 0.307 114 I C 0.355 176.496 176.117 0.041 0.000 1.053 114 I CA -0.875 60.448 61.300 0.038 0.000 1.050 114 I CB 2.066 40.092 38.000 0.044 0.000 1.239 114 I HN 0.022 nan 8.210 nan 0.000 0.439 115 Q N 1.857 121.684 119.800 0.046 0.000 2.135 115 Q HA 0.369 4.710 4.340 0.000 0.000 0.222 115 Q C -0.779 175.256 176.000 0.057 0.000 0.808 115 Q CA 0.005 55.836 55.803 0.046 0.000 1.049 115 Q CB 1.345 30.106 28.738 0.039 0.000 1.168 115 Q HN 0.707 nan 8.270 nan 0.000 0.483 116 E N 0.889 121.135 120.200 0.077 0.000 2.388 116 E HA 0.421 4.772 4.350 0.000 0.000 0.289 116 E C -1.684 175.031 176.600 0.191 0.000 0.944 116 E CA -0.158 56.311 56.400 0.115 0.000 0.792 116 E CB 1.574 31.326 29.700 0.086 0.000 1.239 116 E HN 0.037 nan 8.360 nan 0.000 0.412 117 M N 4.239 123.963 119.600 0.206 0.000 2.501 117 M HA 0.496 4.976 4.480 0.000 0.000 0.293 117 M C -2.654 173.711 176.300 0.108 0.000 1.192 117 M CA -1.957 53.448 55.300 0.175 0.000 0.886 117 M CB 2.923 35.566 32.600 0.073 0.000 1.710 117 M HN 0.292 nan 8.290 nan 0.000 0.457 118 P HA 0.354 nan 4.420 nan 0.000 0.284 118 P C -1.229 175.989 177.300 -0.136 0.000 1.258 118 P CA -0.502 62.404 63.100 -0.323 0.000 0.824 118 P CB 1.175 32.367 31.700 -0.847 0.000 1.038 119 V N 2.826 122.683 119.914 -0.096 0.000 2.398 119 V HA 0.369 4.489 4.120 0.000 0.000 0.286 119 V C 0.705 176.753 176.094 -0.076 0.000 1.026 119 V CA -0.602 61.668 62.300 -0.050 0.000 0.868 119 V CB 1.328 33.152 31.823 0.001 0.000 0.982 119 V HN 0.482 nan 8.190 nan 0.000 0.443 120 V N 1.451 121.314 119.914 -0.084 0.000 2.960 120 V HA 0.830 4.950 4.120 0.000 0.000 0.315 120 V C -0.288 175.849 176.094 0.072 0.000 1.087 120 V CA -0.755 61.481 62.300 -0.106 0.000 0.982 120 V CB 2.032 33.650 31.823 -0.341 0.000 1.039 120 V HN 0.813 nan 8.190 nan 0.000 0.437 121 D N 1.468 121.883 120.400 0.025 0.000 2.496 121 D HA 0.264 4.904 4.640 0.000 0.000 0.283 121 D C 0.581 176.908 176.300 0.046 0.000 1.214 121 D CA -0.235 53.795 54.000 0.051 0.000 1.089 121 D CB 0.599 41.401 40.800 0.003 0.000 1.141 121 D HN 0.614 nan 8.370 nan 0.000 0.580 122 E N -1.937 118.259 120.200 -0.007 0.000 2.489 122 E HA 0.056 4.407 4.350 0.000 0.000 0.193 122 E C 0.264 176.852 176.600 -0.019 0.000 1.057 122 E CA 0.208 56.594 56.400 -0.022 0.000 0.866 122 E CB -0.075 29.591 29.700 -0.056 0.000 0.916 122 E HN 0.492 nan 8.360 nan 0.000 0.500 123 K N -1.871 118.510 120.400 -0.031 0.000 2.646 123 K HA 0.355 4.676 4.320 0.000 0.000 0.206 123 K C 0.663 177.225 176.600 -0.064 0.000 1.069 123 K CA 0.241 56.505 56.287 -0.038 0.000 1.067 123 K CB 0.452 32.935 32.500 -0.029 0.000 0.807 123 K HN 0.039 nan 8.250 nan 0.000 0.482 124 G N 1.199 109.936 108.800 -0.105 0.000 2.160 124 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 124 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 124 G C -0.649 174.155 174.900 -0.161 0.000 1.008 124 G CA 0.234 45.227 45.100 -0.178 0.000 0.724 124 G HN 0.545 nan 8.290 nan 0.000 0.514 125 E N -0.626 119.501 120.200 -0.120 0.000 2.191 125 E HA 0.542 4.892 4.350 0.000 0.000 0.274 125 E C 0.395 176.934 176.600 -0.102 0.000 0.948 125 E CA -1.020 55.324 56.400 -0.093 0.000 0.802 125 E CB 1.571 31.238 29.700 -0.055 0.000 1.137 125 E HN 0.308 nan 8.360 nan 0.000 0.397 126 I N 2.981 123.493 120.570 -0.096 0.000 2.452 126 I HA -0.037 4.133 4.170 0.000 0.000 0.287 126 I C 1.143 177.231 176.117 -0.047 0.000 1.079 126 I CA 0.030 61.271 61.300 -0.097 0.000 1.387 126 I CB 0.494 38.434 38.000 -0.100 0.000 1.404 126 I HN 0.433 nan 8.210 nan 0.000 0.522 127 V N 2.465 122.356 119.914 -0.039 0.000 3.556 127 V HA 0.647 4.768 4.120 0.000 0.000 0.287 127 V C 0.588 176.684 176.094 0.002 0.000 1.422 127 V CA 0.378 62.672 62.300 -0.011 0.000 1.038 127 V CB 0.019 31.841 31.823 -0.002 0.000 0.850 127 V HN 0.844 nan 8.190 nan 0.000 0.437 128 G N -0.620 108.179 108.800 -0.002 0.000 2.428 128 G HA2 0.523 4.483 3.960 0.000 0.000 0.304 128 G HA3 0.523 4.483 3.960 0.000 0.000 0.304 128 G C -2.599 172.315 174.900 0.023 0.000 1.303 128 G CA 0.033 45.144 45.100 0.018 0.000 0.825 128 G HN 0.164 nan 8.290 nan 0.000 0.484 129 D N -1.402 119.028 120.400 0.050 0.000 2.661 129 D HA 0.709 5.349 4.640 0.000 0.000 0.228 129 D C -1.523 174.822 176.300 0.075 0.000 1.183 129 D CA -0.329 53.721 54.000 0.085 0.000 0.844 129 D CB 2.423 43.301 40.800 0.129 0.000 1.555 129 D HN 0.494 nan 8.370 nan 0.000 0.453 130 L N 2.954 124.230 121.223 0.089 0.000 2.436 130 L HA 0.612 4.952 4.340 0.000 0.000 0.268 130 L C -1.478 175.441 176.870 0.082 0.000 0.974 130 L CA -0.474 54.410 54.840 0.073 0.000 0.826 130 L CB 1.577 43.670 42.059 0.056 0.000 1.291 130 L HN 0.551 nan 8.230 nan 0.000 0.406 131 N N 0.981 119.722 118.700 0.069 0.000 2.469 131 N HA 0.376 5.116 4.740 0.000 0.000 0.286 131 N C 0.476 176.020 175.510 0.057 0.000 1.275 131 N CA -0.185 52.904 53.050 0.064 0.000 0.790 131 N CB 1.111 39.633 38.487 0.058 0.000 1.446 131 N HN 0.480 nan 8.380 nan 0.000 0.501 132 S N -0.065 115.667 115.700 0.054 0.000 2.400 132 S HA -0.139 4.332 4.470 0.000 0.000 0.232 132 S C 1.612 176.249 174.600 0.063 0.000 1.025 132 S CA 0.798 59.031 58.200 0.055 0.000 0.993 132 S CB -0.793 62.437 63.200 0.050 0.000 0.808 132 S HN 0.544 nan 8.310 nan 0.000 0.478 133 L N 0.933 122.191 121.223 0.057 0.000 2.109 133 L HA -0.010 4.330 4.340 0.000 0.000 0.207 133 L C 2.864 179.776 176.870 0.070 0.000 1.086 133 L CA 1.434 56.310 54.840 0.060 0.000 0.760 133 L CB -0.753 41.334 42.059 0.046 0.000 0.910 133 L HN 0.366 nan 8.230 nan 0.000 0.437 134 E N 0.702 120.940 120.200 0.063 0.000 2.077 134 E HA -0.206 4.145 4.350 0.000 0.000 0.193 134 E C 2.302 178.943 176.600 0.070 0.000 0.989 134 E CA 1.193 57.630 56.400 0.063 0.000 0.800 134 E CB -0.081 29.652 29.700 0.056 0.000 0.746 134 E HN 0.486 nan 8.360 nan 0.000 0.452 135 I N 0.920 121.531 120.570 0.069 0.000 2.226 135 I HA -0.280 3.891 4.170 0.000 0.000 0.245 135 I C 2.347 178.520 176.117 0.093 0.000 1.100 135 I CA 0.983 62.322 61.300 0.067 0.000 1.374 135 I CB -0.245 37.788 38.000 0.055 0.000 1.057 135 I HN 0.125 nan 8.210 nan 0.000 0.413 136 L N 0.236 121.538 121.223 0.131 0.000 2.046 136 L HA -0.238 4.103 4.340 0.000 0.000 0.208 136 L C 2.593 179.615 176.870 0.254 0.000 1.077 136 L CA 1.231 56.212 54.840 0.234 0.000 0.747 136 L CB -0.499 41.687 42.059 0.211 0.000 0.896 136 L HN 0.314 nan 8.230 nan 0.000 0.432 137 L N -0.130 121.189 121.223 0.161 0.000 1.970 137 L HA -0.270 4.071 4.340 0.000 0.000 0.212 137 L C 2.809 179.758 176.870 0.132 0.000 1.071 137 L CA 1.706 56.631 54.840 0.141 0.000 0.751 137 L CB -0.353 41.763 42.059 0.095 0.000 0.889 137 L HN 0.255 nan 8.230 nan 0.000 0.432 138 A N -0.083 122.796 122.820 0.097 0.000 1.892 138 A HA -0.257 4.063 4.320 0.000 0.000 0.218 138 A C 2.160 179.781 177.584 0.063 0.000 1.188 138 A CA 2.230 54.313 52.037 0.076 0.000 0.631 138 A CB -0.967 18.070 19.000 0.061 0.000 0.822 138 A HN 0.545 nan 8.150 nan 0.000 0.447 139 L N -3.420 117.813 121.223 0.017 0.000 2.072 139 L HA -0.141 4.199 4.340 0.000 0.000 0.205 139 L C 2.467 179.184 176.870 -0.255 0.000 1.079 139 L CA 1.108 55.855 54.840 -0.154 0.000 0.752 139 L CB -0.350 41.519 42.059 -0.318 0.000 0.906 139 L HN 0.631 nan 8.230 nan 0.000 0.436 140 W N -0.641 120.684 121.300 0.041 0.000 2.996 140 W HA 0.041 4.701 4.660 0.000 0.000 0.270 140 W C 2.202 178.746 176.519 0.041 0.000 1.280 140 W CA -0.286 57.078 57.345 0.032 0.000 1.549 140 W CB 0.406 29.876 29.460 0.017 0.000 1.079 140 W HN -0.161 nan 8.180 nan 0.000 0.629 141 K N -0.044 120.495 120.400 0.232 0.000 2.356 141 K HA 0.206 4.526 4.320 0.000 0.000 0.195 141 K C 1.070 177.740 176.600 0.117 0.000 1.037 141 K CA 0.423 56.804 56.287 0.156 0.000 1.014 141 K CB -0.425 32.148 32.500 0.122 0.000 0.815 141 K HN 0.079 nan 8.250 nan 0.000 0.507 142 G N 0.731 109.598 108.800 0.112 0.000 2.535 142 G HA2 0.261 4.221 3.960 0.000 0.000 0.303 142 G HA3 0.261 4.221 3.960 0.000 0.000 0.303 142 G C -0.695 174.281 174.900 0.127 0.000 1.237 142 G CA -0.611 44.554 45.100 0.107 0.000 0.986 142 G HN 0.091 nan 8.290 nan 0.000 0.494 143 R N -0.242 120.348 120.500 0.150 0.000 2.489 143 R HA 0.076 4.417 4.340 0.000 0.000 0.287 143 R C 1.332 177.770 176.300 0.230 0.000 1.053 143 R CA 0.142 56.339 56.100 0.162 0.000 1.036 143 R CB 0.515 30.885 30.300 0.116 0.000 0.966 143 R HN 0.814 nan 8.270 nan 0.000 0.432 144 E N 3.602 123.880 120.200 0.131 0.000 2.047 144 E HA -0.181 4.169 4.350 0.000 0.000 0.191 144 E C 0.198 176.872 176.600 0.123 0.000 0.987 144 E CA 1.172 57.609 56.400 0.061 0.000 0.799 144 E CB 0.199 29.903 29.700 0.007 0.000 0.752 144 E HN 0.456 nan 8.360 nan 0.000 0.449 145 K N 0.000 120.490 120.400 0.151 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.385 56.287 0.164 0.000 0.838 145 K CB 0.000 32.561 32.500 0.102 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543