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 3oeh_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNAXXVTI GDKIKMQLLR THPNXXXXXI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAXXXX XISIFYNDPV SSLSFEPSXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N 1.115 115.664 114.554 -0.008 0.000 2.860 2 T HA 0.392 4.742 4.350 0.000 0.000 0.299 2 T C 1.361 176.060 174.700 -0.002 0.000 1.045 2 T CA 0.404 62.498 62.100 -0.009 0.000 1.071 2 T CB 1.192 70.056 68.868 -0.007 0.000 0.985 2 T HN 0.485 nan 8.240 nan 0.000 0.537 3 L N 1.152 122.370 121.223 -0.009 0.000 2.083 3 L HA -0.073 4.267 4.340 0.000 0.000 0.209 3 L C 2.596 179.518 176.870 0.088 0.000 1.083 3 L CA 1.643 56.489 54.840 0.010 0.000 0.752 3 L CB -0.250 41.776 42.059 -0.055 0.000 0.899 3 L HN 0.620 nan 8.230 nan 0.000 0.433 4 K N -0.446 119.983 120.400 0.048 0.000 2.155 4 K HA -0.163 4.157 4.320 0.000 0.000 0.203 4 K C 1.850 178.461 176.600 0.019 0.000 1.052 4 K CA 1.402 57.715 56.287 0.043 0.000 0.948 4 K CB 0.075 32.588 32.500 0.022 0.000 0.728 4 K HN 0.425 nan 8.250 nan 0.000 0.448 5 E N -0.245 119.957 120.200 0.002 0.000 2.208 5 E HA -0.111 4.239 4.350 0.000 0.000 0.193 5 E C 1.755 178.319 176.600 -0.060 0.000 0.988 5 E CA 0.715 57.099 56.400 -0.028 0.000 0.828 5 E CB 0.315 29.998 29.700 -0.028 0.000 0.763 5 E HN 0.061 nan 8.360 nan 0.000 0.478 6 V N 1.222 121.122 119.914 -0.024 0.000 2.446 6 V HA -0.179 3.941 4.120 0.000 0.000 0.244 6 V C 2.319 178.394 176.094 -0.032 0.000 1.039 6 V CA 1.662 63.935 62.300 -0.045 0.000 1.045 6 V CB -0.195 31.682 31.823 0.090 0.000 0.681 6 V HN 0.266 nan 8.190 nan 0.000 0.459 7 E N -0.300 119.931 120.200 0.051 0.000 2.208 7 E HA -0.200 4.150 4.350 0.000 0.000 0.193 7 E C 2.177 178.742 176.600 -0.058 0.000 0.988 7 E CA 1.138 57.526 56.400 -0.021 0.000 0.828 7 E CB 0.001 29.749 29.700 0.080 0.000 0.763 7 E HN 0.553 nan 8.360 nan 0.000 0.478 8 M N 0.067 119.642 119.600 -0.042 0.000 2.287 8 M HA -0.032 4.448 4.480 0.000 0.000 0.266 8 M C 2.411 178.672 176.300 -0.065 0.000 1.079 8 M CA 0.761 56.034 55.300 -0.045 0.000 1.146 8 M CB 0.086 32.668 32.600 -0.030 0.000 1.374 8 M HN -0.037 nan 8.290 nan 0.000 0.435 9 R N 0.238 120.677 120.500 -0.102 0.000 2.115 9 R HA -0.141 4.199 4.340 0.000 0.000 0.230 9 R C 2.042 178.269 176.300 -0.122 0.000 1.111 9 R CA 1.014 57.031 56.100 -0.138 0.000 0.976 9 R CB -0.207 29.939 30.300 -0.257 0.000 0.870 9 R HN 0.358 nan 8.270 nan 0.000 0.445 10 L N 1.407 122.556 121.223 -0.122 0.000 2.056 10 L HA -0.138 4.202 4.340 0.000 0.000 0.207 10 L C 2.280 179.123 176.870 -0.044 0.000 1.078 10 L CA 1.833 56.633 54.840 -0.067 0.000 0.749 10 L CB -0.353 41.643 42.059 -0.105 0.000 0.901 10 L HN 0.018 nan 8.230 nan 0.000 0.433 11 K N -1.359 119.007 120.400 -0.057 0.000 2.097 11 K HA -0.169 4.151 4.320 0.000 0.000 0.205 11 K C 2.342 178.928 176.600 -0.023 0.000 1.050 11 K CA 1.334 57.596 56.287 -0.042 0.000 0.938 11 K CB -0.195 32.279 32.500 -0.043 0.000 0.718 11 K HN 0.399 nan 8.250 nan 0.000 0.442 12 S N 0.588 116.275 115.700 -0.022 0.000 2.368 12 S HA -0.111 4.359 4.470 0.000 0.000 0.225 12 S C 1.853 176.456 174.600 0.005 0.000 1.030 12 S CA 1.244 59.438 58.200 -0.009 0.000 0.999 12 S CB -0.158 63.035 63.200 -0.012 0.000 0.844 12 S HN 0.367 nan 8.310 nan 0.000 0.459 13 I N 0.506 121.086 120.570 0.017 0.000 2.716 13 I HA 0.026 4.197 4.170 0.000 0.000 0.259 13 I C 2.469 178.603 176.117 0.028 0.000 1.172 13 I CA 0.589 61.912 61.300 0.039 0.000 1.478 13 I CB -0.107 37.947 38.000 0.089 0.000 1.104 13 I HN 0.207 nan 8.210 nan 0.000 0.439 14 K N 0.488 120.897 120.400 0.014 0.000 2.147 14 K HA -0.157 4.163 4.320 0.000 0.000 0.205 14 K C 1.758 178.358 176.600 -0.000 0.000 1.049 14 K CA 1.026 57.314 56.287 0.003 0.000 0.936 14 K CB -0.133 32.358 32.500 -0.014 0.000 0.722 14 K HN 0.333 nan 8.250 nan 0.000 0.446 15 N N 0.536 119.235 118.700 -0.000 0.000 2.392 15 N HA 0.034 4.774 4.740 0.000 0.000 0.177 15 N C 1.593 177.105 175.510 0.004 0.000 1.066 15 N CA 0.179 53.229 53.050 -0.001 0.000 0.895 15 N CB 0.348 38.833 38.487 -0.004 0.000 0.988 15 N HN 0.119 nan 8.380 nan 0.000 0.457 16 I N 0.935 121.510 120.570 0.008 0.000 2.286 16 I HA -0.164 4.006 4.170 0.000 0.000 0.245 16 I C 2.409 178.532 176.117 0.010 0.000 1.104 16 I CA 0.833 62.140 61.300 0.011 0.000 1.397 16 I CB -0.138 37.872 38.000 0.017 0.000 1.072 16 I HN 0.148 nan 8.210 nan 0.000 0.417 17 E N 1.505 121.711 120.200 0.010 0.000 2.110 17 E HA -0.290 4.060 4.350 0.000 0.000 0.193 17 E C 2.196 178.798 176.600 0.003 0.000 0.988 17 E CA 1.268 57.672 56.400 0.007 0.000 0.804 17 E CB 0.076 29.780 29.700 0.007 0.000 0.745 17 E HN 0.322 nan 8.360 nan 0.000 0.458 18 K N 0.494 120.895 120.400 0.002 0.000 2.097 18 K HA -0.117 4.203 4.320 0.000 0.000 0.205 18 K C 2.255 178.855 176.600 0.001 0.000 1.050 18 K CA 0.870 57.157 56.287 0.000 0.000 0.938 18 K CB -0.083 32.416 32.500 -0.001 0.000 0.718 18 K HN 0.198 nan 8.250 nan 0.000 0.442 19 I N 1.811 122.383 120.570 0.003 0.000 2.286 19 I HA -0.203 3.968 4.170 0.000 0.000 0.245 19 I C 1.813 177.932 176.117 0.003 0.000 1.104 19 I CA 1.862 63.163 61.300 0.003 0.000 1.397 19 I CB -0.876 37.126 38.000 0.004 0.000 1.072 19 I HN 0.324 nan 8.210 nan 0.000 0.417 20 T N -1.228 113.328 114.554 0.003 0.000 2.833 20 T HA -0.188 4.162 4.350 0.000 0.000 0.269 20 T C 1.880 176.580 174.700 -0.000 0.000 1.054 20 T CA 1.057 63.159 62.100 0.002 0.000 1.135 20 T CB -0.384 68.486 68.868 0.004 0.000 0.869 20 T HN 0.316 nan 8.240 nan 0.000 0.466 21 K N 0.711 121.111 120.400 -0.000 0.000 2.155 21 K HA 0.015 4.335 4.320 0.000 0.000 0.203 21 K C 2.499 179.098 176.600 -0.002 0.000 1.052 21 K CA 1.361 57.647 56.287 -0.001 0.000 0.948 21 K CB -0.233 32.267 32.500 -0.001 0.000 0.728 21 K HN 0.345 nan 8.250 nan 0.000 0.448 22 T N 1.210 115.764 114.554 -0.001 0.000 2.867 22 T HA -0.043 4.307 4.350 0.000 0.000 0.268 22 T C 1.738 176.437 174.700 -0.001 0.000 1.057 22 T CA 0.824 62.923 62.100 -0.000 0.000 1.136 22 T CB 0.045 68.914 68.868 0.001 0.000 0.874 22 T HN 0.089 nan 8.240 nan 0.000 0.466 23 M N 0.942 120.541 119.600 -0.001 0.000 2.156 23 M HA 0.039 4.519 4.480 0.000 0.000 0.264 23 M C 2.335 178.630 176.300 -0.008 0.000 1.067 23 M CA 1.311 56.609 55.300 -0.003 0.000 1.131 23 M CB -0.716 31.883 32.600 -0.002 0.000 1.368 23 M HN 0.194 nan 8.290 nan 0.000 0.416 24 K N 0.781 121.176 120.400 -0.008 0.000 2.009 24 K HA -0.162 4.158 4.320 0.000 0.000 0.210 24 K C 1.776 178.368 176.600 -0.013 0.000 1.049 24 K CA 1.367 57.647 56.287 -0.012 0.000 0.929 24 K CB -0.003 32.492 32.500 -0.009 0.000 0.714 24 K HN 0.165 nan 8.250 nan 0.000 0.440 25 I N 1.247 121.812 120.570 -0.009 0.000 2.315 25 I HA -0.199 3.971 4.170 0.000 0.000 0.248 25 I C 2.441 178.553 176.117 -0.009 0.000 1.117 25 I CA 0.836 62.131 61.300 -0.008 0.000 1.404 25 I CB -0.982 37.015 38.000 -0.005 0.000 1.071 25 I HN 0.044 nan 8.210 nan 0.000 0.419 26 V N 1.738 121.648 119.914 -0.007 0.000 2.282 26 V HA -0.304 3.816 4.120 0.000 0.000 0.249 26 V C 2.865 178.952 176.094 -0.013 0.000 1.057 26 V CA 2.188 64.485 62.300 -0.005 0.000 1.032 26 V CB -0.959 30.863 31.823 -0.001 0.000 0.645 26 V HN 0.497 nan 8.190 nan 0.000 0.447 27 A N -0.903 121.903 122.820 -0.023 0.000 1.929 27 A HA -0.150 4.170 4.320 0.000 0.000 0.216 27 A C 2.440 179.998 177.584 -0.044 0.000 1.176 27 A CA 1.889 53.900 52.037 -0.043 0.000 0.628 27 A CB -0.531 18.439 19.000 -0.050 0.000 0.816 27 A HN 0.526 nan 8.150 nan 0.000 0.444 28 S N 0.127 115.809 115.700 -0.030 0.000 2.382 28 S HA -0.140 4.330 4.470 0.000 0.000 0.228 28 S C 2.075 176.663 174.600 -0.020 0.000 1.027 28 S CA 1.874 60.059 58.200 -0.025 0.000 0.991 28 S CB -0.636 62.554 63.200 -0.016 0.000 0.823 28 S HN 0.872 nan 8.310 nan 0.000 0.469 29 T N -0.191 114.354 114.554 -0.014 0.000 3.055 29 T HA 0.108 4.458 4.350 0.000 0.000 0.265 29 T C 1.427 176.123 174.700 -0.006 0.000 1.111 29 T CA 0.456 62.551 62.100 -0.007 0.000 1.118 29 T CB -0.117 68.750 68.868 -0.002 0.000 0.909 29 T HN 0.209 nan 8.240 nan 0.000 0.501 30 R N 0.047 120.537 120.500 -0.017 0.000 2.334 30 R HA 0.412 4.752 4.340 0.000 0.000 0.220 30 R C 1.854 178.128 176.300 -0.043 0.000 0.917 30 R CA -0.144 55.945 56.100 -0.017 0.000 1.073 30 R CB -0.218 30.068 30.300 -0.024 0.000 1.056 30 R HN 0.402 nan 8.270 nan 0.000 0.506 31 L N -0.094 121.104 121.223 -0.041 0.000 2.291 31 L HA -0.076 4.264 4.340 0.000 0.000 0.214 31 L C 2.068 178.928 176.870 -0.016 0.000 1.120 31 L CA 1.041 55.856 54.840 -0.041 0.000 0.799 31 L CB -0.166 41.873 42.059 -0.033 0.000 0.925 31 L HN 0.133 nan 8.230 nan 0.000 0.446 32 S N -0.032 115.666 115.700 -0.004 0.000 2.353 32 S HA -0.241 4.229 4.470 0.000 0.000 0.222 32 S C 2.063 176.675 174.600 0.021 0.000 1.035 32 S CA 1.750 59.955 58.200 0.008 0.000 1.025 32 S CB -0.099 63.107 63.200 0.011 0.000 0.902 32 S HN 0.336 nan 8.310 nan 0.000 0.440 33 K N 1.186 121.607 120.400 0.034 0.000 2.217 33 K HA 0.302 4.622 4.320 0.000 0.000 0.202 33 K C 1.828 178.484 176.600 0.094 0.000 1.051 33 K CA 1.032 57.360 56.287 0.069 0.000 0.952 33 K CB -0.581 31.979 32.500 0.101 0.000 0.736 33 K HN 0.391 nan 8.250 nan 0.000 0.453 34 A N 0.317 123.163 122.820 0.043 0.000 2.208 34 A HA 0.007 4.327 4.320 0.000 0.000 0.209 34 A C 1.437 179.033 177.584 0.019 0.000 1.161 34 A CA 0.730 52.775 52.037 0.013 0.000 0.782 34 A CB -0.046 18.850 19.000 -0.174 0.000 0.816 34 A HN 0.090 nan 8.150 nan 0.000 0.477 35 E N 0.034 120.246 120.200 0.021 0.000 2.162 35 E HA 0.011 4.361 4.350 0.000 0.000 0.193 35 E C 1.416 178.035 176.600 0.031 0.000 0.953 35 E CA 0.752 57.164 56.400 0.021 0.000 0.849 35 E CB -0.126 29.581 29.700 0.012 0.000 0.810 35 E HN 0.532 nan 8.360 nan 0.000 0.470 36 K N 0.919 121.340 120.400 0.034 0.000 2.366 36 K HA 0.111 4.431 4.320 0.000 0.000 0.198 36 K C 1.836 178.459 176.600 0.039 0.000 1.044 36 K CA 0.677 56.983 56.287 0.032 0.000 0.973 36 K CB 0.148 32.664 32.500 0.027 0.000 0.767 36 K HN 0.009 nan 8.250 nan 0.000 0.475 37 A N 1.170 124.025 122.820 0.058 0.000 1.968 37 A HA -0.132 4.188 4.320 0.000 0.000 0.217 37 A C 1.982 179.596 177.584 0.050 0.000 1.169 37 A CA 1.278 53.354 52.037 0.065 0.000 0.638 37 A CB -0.130 18.942 19.000 0.120 0.000 0.812 37 A HN 0.136 nan 8.150 nan 0.000 0.446 38 K N -0.563 119.866 120.400 0.048 0.000 2.128 38 K HA 0.050 4.371 4.320 0.000 0.000 0.202 38 K C 1.683 178.299 176.600 0.027 0.000 1.050 38 K CA 0.593 56.901 56.287 0.034 0.000 0.966 38 K CB -0.108 32.414 32.500 0.037 0.000 0.759 38 K HN 0.301 nan 8.250 nan 0.000 0.454 39 I N 1.637 122.223 120.570 0.027 0.000 2.264 39 I HA -0.224 3.946 4.170 0.000 0.000 0.248 39 I C 2.070 178.199 176.117 0.020 0.000 1.111 39 I CA 1.303 62.617 61.300 0.023 0.000 1.382 39 I CB -0.962 37.050 38.000 0.021 0.000 1.060 39 I HN 0.109 nan 8.210 nan 0.000 0.418 40 S N 0.512 116.224 115.700 0.020 0.000 2.383 40 S HA -0.027 4.443 4.470 0.000 0.000 0.227 40 S C 2.112 176.723 174.600 0.018 0.000 1.026 40 S CA 1.207 59.417 58.200 0.017 0.000 0.981 40 S CB -0.004 63.206 63.200 0.016 0.000 0.818 40 S HN 0.555 nan 8.310 nan 0.000 0.472 41 A N 1.387 124.217 122.820 0.016 0.000 1.911 41 A HA 0.196 4.516 4.320 0.000 0.000 0.212 41 A C 2.158 179.747 177.584 0.008 0.000 1.189 41 A CA 1.442 53.483 52.037 0.007 0.000 0.639 41 A CB -0.893 18.101 19.000 -0.009 0.000 0.839 41 A HN 0.457 nan 8.150 nan 0.000 0.449 42 K N -0.343 120.066 120.400 0.015 0.000 2.148 42 K HA -0.016 4.304 4.320 0.000 0.000 0.204 42 K C 2.267 178.883 176.600 0.027 0.000 1.050 42 K CA 2.235 58.537 56.287 0.024 0.000 0.942 42 K CB -1.283 31.237 32.500 0.032 0.000 0.724 42 K HN 0.684 nan 8.250 nan 0.000 0.446 43 K N -0.902 119.512 120.400 0.024 0.000 2.098 43 K HA 0.410 4.730 4.320 0.000 0.000 0.203 43 K C 2.527 179.143 176.600 0.027 0.000 1.051 43 K CA 1.715 58.017 56.287 0.024 0.000 0.957 43 K CB -0.931 31.581 32.500 0.021 0.000 0.738 43 K HN 0.793 nan 8.250 nan 0.000 0.447 44 M N 2.242 121.858 119.600 0.026 0.000 2.726 44 M HA 0.345 4.825 4.480 0.000 0.000 0.211 44 M C 0.843 177.165 176.300 0.038 0.000 1.190 44 M CA 0.908 56.228 55.300 0.033 0.000 1.000 44 M CB -2.050 30.569 32.600 0.032 0.000 1.790 44 M HN 0.705 nan 8.290 nan 0.000 0.467 77 I N -0.499 120.122 120.570 0.084 0.000 2.569 77 I HA 0.914 5.084 4.170 0.000 0.000 0.290 77 I C 0.362 176.547 176.117 0.114 0.000 1.088 77 I CA 0.290 61.636 61.300 0.077 0.000 1.047 77 I CB 1.185 39.216 38.000 0.052 0.000 1.237 77 I HN 0.301 nan 8.210 nan 0.000 0.421 78 T N 1.376 115.993 114.554 0.106 0.000 2.812 78 T HA 0.747 5.097 4.350 0.000 0.000 0.137 78 T C 0.369 175.157 174.700 0.147 0.000 0.815 78 T CA 0.558 62.746 62.100 0.147 0.000 0.763 78 T CB 0.491 69.495 68.868 0.227 0.000 2.198 78 T HN 1.642 nan 8.240 nan 0.000 0.333 79 S N -0.753 115.052 115.700 0.174 0.000 2.615 79 S HA 0.362 4.832 4.470 0.000 0.000 0.268 79 S C -1.312 173.308 174.600 0.033 0.000 1.146 79 S CA -0.484 57.811 58.200 0.159 0.000 0.818 79 S CB 1.360 64.726 63.200 0.276 0.000 1.111 79 S HN 0.420 nan 8.310 nan 0.000 0.465 80 D N 0.670 121.086 120.400 0.027 0.000 2.366 80 D HA 0.174 4.814 4.640 0.000 0.000 0.205 80 D C -0.277 176.015 176.300 -0.014 0.000 1.022 80 D CA 0.482 54.466 54.000 -0.028 0.000 0.868 80 D CB 0.399 41.194 40.800 -0.008 0.000 0.953 80 D HN 0.301 nan 8.370 nan 0.000 0.514 81 K N 1.134 121.576 120.400 0.070 0.000 2.206 81 K HA 0.494 4.814 4.320 0.000 0.000 0.264 81 K C 0.429 177.158 176.600 0.215 0.000 0.967 81 K CA -0.488 55.857 56.287 0.097 0.000 0.844 81 K CB 2.656 35.208 32.500 0.086 0.000 1.099 81 K HN -0.120 nan 8.250 nan 0.000 0.441 82 G N 0.797 109.684 108.800 0.145 0.000 2.574 82 G HA2 0.341 4.301 3.960 0.000 0.000 0.248 82 G HA3 0.341 4.301 3.960 0.000 0.000 0.248 82 G C 0.302 175.256 174.900 0.090 0.000 1.422 82 G CA -0.775 44.431 45.100 0.177 0.000 1.051 82 G HN 0.691 nan 8.290 nan 0.000 0.560 83 L N -1.705 119.555 121.223 0.061 0.000 4.040 83 L HA -0.234 4.106 4.340 0.000 0.000 0.410 83 L C 1.268 178.134 176.870 -0.007 0.000 1.187 83 L CA 0.302 55.156 54.840 0.024 0.000 0.956 83 L CB -1.925 40.146 42.059 0.020 0.000 2.022 83 L HN 0.652 nan 8.230 nan 0.000 0.897 84 C N -2.707 116.573 119.300 -0.034 0.000 2.668 84 C HA 0.713 5.173 4.460 0.000 0.000 0.301 84 C C 1.832 176.747 174.990 -0.124 0.000 1.351 84 C CA -0.291 58.660 59.018 -0.112 0.000 1.757 84 C CB -0.826 26.789 27.740 -0.209 0.000 2.179 84 C HN 1.049 nan 8.230 nan 0.000 0.586 85 G N 2.516 111.285 108.800 -0.051 0.000 2.536 85 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 85 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 85 G C 0.869 175.763 174.900 -0.011 0.000 1.152 85 G CA 1.087 46.178 45.100 -0.015 0.000 0.970 85 G HN 1.407 nan 8.290 nan 0.000 0.549 86 S N 0.062 115.777 115.700 0.024 0.000 2.540 86 S HA 0.400 4.870 4.470 0.000 0.000 0.218 86 S C 2.137 176.761 174.600 0.040 0.000 0.977 86 S CA 0.750 58.990 58.200 0.067 0.000 0.918 86 S CB 0.390 63.666 63.200 0.127 0.000 0.806 86 S HN 0.642 nan 8.310 nan 0.000 0.496 87 I N 3.006 123.470 120.570 -0.177 0.000 2.227 87 I HA -0.258 3.912 4.170 0.000 0.000 0.250 87 I C 2.164 178.146 176.117 -0.225 0.000 1.087 87 I CA 1.761 62.823 61.300 -0.396 0.000 1.352 87 I CB -0.969 36.626 38.000 -0.676 0.000 1.043 87 I HN 0.489 nan 8.210 nan 0.000 0.425 88 H N -0.655 118.421 119.070 0.010 0.000 2.465 88 H HA 0.058 4.614 4.556 0.000 0.000 0.289 88 H C 2.426 177.786 175.328 0.054 0.000 1.022 88 H CA 1.400 57.466 56.048 0.030 0.000 1.340 88 H CB -0.207 29.566 29.762 0.019 0.000 1.437 88 H HN 0.394 nan 8.280 nan 0.000 0.539 89 S N 0.563 116.359 115.700 0.160 0.000 2.395 89 S HA -0.087 4.383 4.470 0.000 0.000 0.225 89 S C 1.850 176.516 174.600 0.111 0.000 1.027 89 S CA 0.528 58.801 58.200 0.120 0.000 0.965 89 S CB -0.104 63.154 63.200 0.096 0.000 0.812 89 S HN 0.330 nan 8.310 nan 0.000 0.482 90 Q N -0.095 119.788 119.800 0.138 0.000 2.378 90 Q HA 0.198 4.538 4.340 0.000 0.000 0.205 90 Q C 1.827 177.901 176.000 0.124 0.000 0.954 90 Q CA 0.592 56.475 55.803 0.134 0.000 0.901 90 Q CB -0.118 28.739 28.738 0.199 0.000 0.981 90 Q HN 0.501 nan 8.270 nan 0.000 0.483 91 L N -0.374 120.932 121.223 0.138 0.000 2.298 91 L HA 0.138 4.478 4.340 0.000 0.000 0.209 91 L C 2.064 178.989 176.870 0.092 0.000 1.084 91 L CA 0.929 55.837 54.840 0.113 0.000 0.816 91 L CB -0.215 41.925 42.059 0.134 0.000 0.967 91 L HN 0.025 nan 8.230 nan 0.000 0.460 92 A N -0.624 122.257 122.820 0.102 0.000 1.972 92 A HA -0.219 4.101 4.320 0.000 0.000 0.219 92 A C 2.323 179.954 177.584 0.077 0.000 1.169 92 A CA 1.723 53.815 52.037 0.092 0.000 0.635 92 A CB -0.430 18.627 19.000 0.096 0.000 0.810 92 A HN 0.400 nan 8.150 nan 0.000 0.446 93 K N -0.631 119.807 120.400 0.064 0.000 2.097 93 K HA -0.025 4.295 4.320 0.000 0.000 0.205 93 K C 2.202 178.816 176.600 0.024 0.000 1.050 93 K CA 1.026 57.339 56.287 0.043 0.000 0.938 93 K CB -0.203 32.316 32.500 0.031 0.000 0.718 93 K HN 0.458 nan 8.250 nan 0.000 0.442 94 A N 0.438 123.264 122.820 0.009 0.000 1.970 94 A HA -0.040 4.280 4.320 0.000 0.000 0.216 94 A C 2.189 179.758 177.584 -0.025 0.000 1.170 94 A CA 0.791 52.803 52.037 -0.042 0.000 0.645 94 A CB -0.194 18.749 19.000 -0.095 0.000 0.816 94 A HN 0.051 nan 8.150 nan 0.000 0.447 95 V N -0.184 119.746 119.914 0.026 0.000 2.379 95 V HA -0.174 3.946 4.120 0.000 0.000 0.245 95 V C 2.569 178.711 176.094 0.079 0.000 1.044 95 V CA 2.065 64.406 62.300 0.068 0.000 1.036 95 V CB -0.703 31.168 31.823 0.079 0.000 0.664 95 V HN 0.590 nan 8.190 nan 0.000 0.453 96 R N -0.289 120.258 120.500 0.079 0.000 2.120 96 R HA -0.158 4.182 4.340 0.000 0.000 0.234 96 R C 2.506 178.866 176.300 0.100 0.000 1.123 96 R CA 1.495 57.665 56.100 0.115 0.000 0.975 96 R CB -0.176 30.216 30.300 0.154 0.000 0.866 96 R HN 0.385 nan 8.270 nan 0.000 0.446 97 R N -1.181 119.360 120.500 0.067 0.000 2.093 97 R HA -0.135 4.205 4.340 0.000 0.000 0.224 97 R C 1.859 178.182 176.300 0.038 0.000 1.101 97 R CA 1.596 57.719 56.100 0.038 0.000 0.979 97 R CB -0.191 30.112 30.300 0.006 0.000 0.877 97 R HN 0.347 nan 8.270 nan 0.000 0.441 98 H N -0.593 118.461 119.070 -0.027 0.000 2.491 98 H HA -0.055 4.501 4.556 0.000 0.000 0.290 98 H C 0.872 176.212 175.328 0.019 0.000 1.050 98 H CA 0.811 56.856 56.048 -0.005 0.000 1.309 98 H CB 0.291 30.058 29.762 0.009 0.000 1.392 98 H HN 0.063 nan 8.280 nan 0.000 0.554 99 L N 0.902 122.201 121.223 0.126 0.000 2.715 99 L HA 0.063 4.403 4.340 0.000 0.000 0.238 99 L C 0.630 177.530 176.870 0.049 0.000 1.212 99 L CA 0.459 55.327 54.840 0.048 0.000 1.017 99 L CB -0.388 41.612 42.059 -0.098 0.000 1.269 99 L HN 0.322 nan 8.230 nan 0.000 0.452 100 N N -0.825 117.892 118.700 0.028 0.000 2.415 100 N HA -0.008 4.732 4.740 0.000 0.000 0.174 100 N C 0.538 176.045 175.510 -0.005 0.000 1.048 100 N CA 0.522 53.583 53.050 0.018 0.000 0.895 100 N CB 0.386 38.875 38.487 0.002 0.000 1.036 100 N HN 0.301 nan 8.380 nan 0.000 0.449 101 D N 0.216 120.592 120.400 -0.039 0.000 2.328 101 D HA 0.028 4.668 4.640 0.000 0.000 0.226 101 D C -0.001 176.293 176.300 -0.009 0.000 1.066 101 D CA 0.567 54.539 54.000 -0.047 0.000 0.861 101 D CB 0.268 40.997 40.800 -0.118 0.000 0.912 101 D HN 0.090 nan 8.370 nan 0.000 0.521 102 Q N -0.553 119.257 119.800 0.015 0.000 2.280 102 Q HA 0.286 4.626 4.340 0.000 0.000 0.259 102 Q C -2.255 173.764 176.000 0.031 0.000 0.964 102 Q CA -1.455 54.366 55.803 0.030 0.000 0.844 102 Q CB 1.969 30.739 28.738 0.054 0.000 1.334 102 Q HN -0.241 nan 8.270 nan 0.000 0.423 103 P HA -0.072 nan 4.420 nan 0.000 0.213 103 P C -0.776 176.549 177.300 0.041 0.000 1.170 103 P CA 1.360 64.484 63.100 0.039 0.000 0.902 103 P CB 0.239 31.958 31.700 0.031 0.000 0.789 104 N N -1.922 116.793 118.700 0.026 0.000 2.718 104 N HA 0.499 5.239 4.740 0.000 0.000 0.260 104 N C -1.479 174.036 175.510 0.007 0.000 1.089 104 N CA -0.505 52.554 53.050 0.014 0.000 1.021 104 N CB 1.406 39.912 38.487 0.032 0.000 1.618 104 N HN 0.096 nan 8.380 nan 0.000 0.554 109 T N 1.451 116.000 114.554 -0.008 0.000 2.901 109 T HA 0.868 5.218 4.350 0.000 0.000 0.293 109 T C -0.621 174.076 174.700 -0.006 0.000 1.084 109 T CA -0.828 61.270 62.100 -0.005 0.000 1.008 109 T CB 2.308 71.181 68.868 0.007 0.000 1.170 109 T HN 0.404 nan 8.240 nan 0.000 0.509 110 I N 1.772 122.341 120.570 -0.001 0.000 2.312 110 I HA 0.571 4.741 4.170 0.000 0.000 0.291 110 I C 0.900 177.022 176.117 0.008 0.000 1.031 110 I CA 0.267 61.565 61.300 -0.004 0.000 1.293 110 I CB 0.501 38.495 38.000 -0.010 0.000 1.403 110 I HN 1.256 nan 8.210 nan 0.000 0.484 111 G N 4.504 113.302 108.800 -0.004 0.000 2.907 111 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 111 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 111 G C -0.147 174.732 174.900 -0.034 0.000 1.115 111 G CA -0.739 44.355 45.100 -0.009 0.000 0.760 111 G HN 0.642 nan 8.290 nan 0.000 0.620 112 D N 0.388 120.755 120.400 -0.056 0.000 2.144 112 D HA -0.029 4.611 4.640 0.000 0.000 0.200 112 D C 2.386 178.620 176.300 -0.110 0.000 0.978 112 D CA 1.100 55.059 54.000 -0.069 0.000 0.833 112 D CB 0.183 40.945 40.800 -0.062 0.000 0.961 112 D HN 0.428 nan 8.370 nan 0.000 0.470 113 K N -0.203 120.067 120.400 -0.217 0.000 2.486 113 K HA 0.019 4.339 4.320 0.000 0.000 0.194 113 K C 1.317 177.803 176.600 -0.189 0.000 1.033 113 K CA 0.181 56.256 56.287 -0.354 0.000 1.004 113 K CB 0.545 32.433 32.500 -1.020 0.000 0.798 113 K HN 0.234 nan 8.250 nan 0.000 0.495 114 I N 0.079 120.605 120.570 -0.074 0.000 4.187 114 I HA -0.014 4.156 4.170 0.000 0.000 0.326 114 I C 1.929 178.054 176.117 0.013 0.000 1.302 114 I CA 0.509 61.818 61.300 0.014 0.000 1.196 114 I CB 0.294 38.333 38.000 0.065 0.000 1.095 114 I HN -0.146 nan 8.210 nan 0.000 0.411 115 K N 0.169 120.564 120.400 -0.009 0.000 2.097 115 K HA -0.071 4.249 4.320 0.000 0.000 0.205 115 K C 1.750 178.351 176.600 0.003 0.000 1.050 115 K CA 1.534 57.819 56.287 -0.002 0.000 0.938 115 K CB 0.039 32.532 32.500 -0.013 0.000 0.718 115 K HN 0.292 nan 8.250 nan 0.000 0.442 116 M N -0.367 119.227 119.600 -0.010 0.000 2.461 116 M HA 0.028 4.508 4.480 0.000 0.000 0.255 116 M C 1.709 178.015 176.300 0.009 0.000 1.137 116 M CA 0.199 55.497 55.300 -0.004 0.000 1.086 116 M CB 0.579 33.168 32.600 -0.018 0.000 1.356 116 M HN 0.020 nan 8.290 nan 0.000 0.487 117 Q N 0.701 120.509 119.800 0.014 0.000 2.364 117 Q HA 0.015 4.355 4.340 0.000 0.000 0.207 117 Q C 1.636 177.672 176.000 0.059 0.000 0.970 117 Q CA 1.161 56.987 55.803 0.037 0.000 0.888 117 Q CB 0.274 29.044 28.738 0.052 0.000 0.951 117 Q HN 0.546 nan 8.270 nan 0.000 0.469 118 L N -1.051 120.211 121.223 0.065 0.000 2.575 118 L HA 0.064 4.404 4.340 0.000 0.000 0.228 118 L C 2.058 178.985 176.870 0.095 0.000 1.075 118 L CA -0.034 54.869 54.840 0.104 0.000 0.867 118 L CB 0.006 42.127 42.059 0.103 0.000 1.097 118 L HN 0.092 nan 8.230 nan 0.000 0.485 119 L N 0.480 121.737 121.223 0.057 0.000 2.079 119 L HA -0.241 4.099 4.340 0.000 0.000 0.210 119 L C 2.862 179.753 176.870 0.035 0.000 1.081 119 L CA 1.581 56.447 54.840 0.044 0.000 0.752 119 L CB -0.168 41.905 42.059 0.023 0.000 0.896 119 L HN 0.284 nan 8.230 nan 0.000 0.433 120 R N -1.078 119.437 120.500 0.025 0.000 2.112 120 R HA -0.098 4.242 4.340 0.000 0.000 0.216 120 R C 2.118 178.411 176.300 -0.012 0.000 1.080 120 R CA 1.555 57.659 56.100 0.007 0.000 0.996 120 R CB -0.258 30.045 30.300 0.005 0.000 0.902 120 R HN 0.430 nan 8.270 nan 0.000 0.449 121 T N -1.398 113.149 114.554 -0.011 0.000 2.732 121 T HA -0.084 4.266 4.350 0.000 0.000 0.261 121 T C 0.415 174.985 174.700 -0.217 0.000 1.040 121 T CA 1.043 63.087 62.100 -0.093 0.000 1.145 121 T CB -0.360 68.481 68.868 -0.045 0.000 0.866 121 T HN 0.351 nan 8.240 nan 0.000 0.427 122 H N 1.927 121.008 119.070 0.019 0.000 2.632 122 H HA 0.379 4.935 4.556 0.000 0.000 0.258 122 H C -1.986 173.352 175.328 0.015 0.000 1.278 122 H CA -1.883 54.176 56.048 0.019 0.000 1.352 122 H CB 1.416 31.193 29.762 0.025 0.000 1.418 122 H HN 0.215 nan 8.280 nan 0.000 0.513 123 P HA -0.131 nan 4.420 nan 0.000 0.216 123 P C 0.261 177.601 177.300 0.068 0.000 1.153 123 P CA 1.019 64.153 63.100 0.058 0.000 0.848 123 P CB 0.495 32.212 31.700 0.029 0.000 0.787 131 N N 2.621 121.308 118.700 -0.021 0.000 2.927 131 N HA 0.602 5.342 4.740 0.000 0.000 0.248 131 N C 0.071 175.569 175.510 -0.021 0.000 1.443 131 N CA -0.496 52.541 53.050 -0.021 0.000 0.870 131 N CB 2.491 40.966 38.487 -0.020 0.000 1.444 131 N HN 1.075 nan 8.380 nan 0.000 0.519 132 G N -0.063 108.726 108.800 -0.019 0.000 2.255 132 G HA2 -0.149 3.811 3.960 0.000 0.000 0.239 132 G HA3 -0.149 3.811 3.960 0.000 0.000 0.239 132 G C 0.097 174.982 174.900 -0.025 0.000 1.083 132 G CA 0.536 45.625 45.100 -0.019 0.000 0.826 132 G HN 0.708 nan 8.290 nan 0.000 0.493 133 I N -3.999 116.556 120.570 -0.025 0.000 4.730 133 I HA 0.430 4.600 4.170 0.000 0.000 0.332 133 I C 2.154 178.245 176.117 -0.043 0.000 1.299 133 I CA 0.815 62.089 61.300 -0.045 0.000 1.294 133 I CB -0.557 37.411 38.000 -0.053 0.000 1.317 133 I HN 0.115 nan 8.210 nan 0.000 0.457 134 G N 1.320 110.122 108.800 0.005 0.000 2.498 134 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 134 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 134 G C 1.570 176.536 174.900 0.109 0.000 1.119 134 G CA 0.835 45.972 45.100 0.063 0.000 0.766 134 G HN 0.351 nan 8.290 nan 0.000 0.552 135 K N -0.106 120.326 120.400 0.054 0.000 2.020 135 K HA 0.041 4.361 4.320 0.000 0.000 0.206 135 K C 0.054 176.725 176.600 0.119 0.000 1.038 135 K CA 0.565 56.912 56.287 0.099 0.000 0.947 135 K CB 0.053 32.584 32.500 0.051 0.000 0.744 135 K HN 0.213 nan 8.250 nan 0.000 0.442 136 D N -0.389 119.980 120.400 -0.052 0.000 2.332 136 D HA 0.296 4.936 4.640 0.000 0.000 0.252 136 D C -1.037 174.926 176.300 -0.562 0.000 1.050 136 D CA -0.188 53.728 54.000 -0.140 0.000 0.970 136 D CB 1.391 42.146 40.800 -0.075 0.000 1.141 136 D HN 0.322 nan 8.370 nan 0.000 0.485 137 A N 1.331 123.819 122.820 -0.554 0.000 2.587 137 A HA 0.282 4.602 4.320 0.000 0.000 0.233 137 A C -2.131 175.192 177.584 -0.435 0.000 1.049 137 A CA -0.553 51.077 52.037 -0.679 0.000 0.754 137 A CB -0.475 18.422 19.000 -0.171 0.000 0.977 137 A HN 0.347 nan 8.150 nan 0.000 0.509 138 P HA 0.424 nan 4.420 nan 0.000 0.278 138 P C -0.126 177.106 177.300 -0.114 0.000 1.238 138 P CA -0.157 62.813 63.100 -0.215 0.000 0.794 138 P CB 1.211 32.803 31.700 -0.179 0.000 0.955 139 T N -1.892 112.615 114.554 -0.078 0.000 2.930 139 T HA 0.376 4.726 4.350 0.000 0.000 0.290 139 T C 0.536 175.248 174.700 0.019 0.000 1.052 139 T CA -0.536 61.558 62.100 -0.009 0.000 1.017 139 T CB 0.629 69.494 68.868 -0.005 0.000 1.137 139 T HN 0.129 nan 8.240 nan 0.000 0.511 140 F N 0.496 120.406 119.950 -0.066 0.000 2.333 140 F HA -0.013 4.514 4.527 0.000 0.000 0.300 140 F C 2.623 178.387 175.800 -0.060 0.000 1.083 140 F CA 1.400 59.361 58.000 -0.066 0.000 1.395 140 F CB -0.093 38.873 39.000 -0.056 0.000 1.056 140 F HN 0.761 nan 8.300 nan 0.000 0.529 141 Q N 0.265 120.098 119.800 0.055 0.000 2.020 141 Q HA -0.214 4.126 4.340 0.000 0.000 0.198 141 Q C 2.029 177.980 176.000 -0.082 0.000 0.974 141 Q CA 2.049 57.853 55.803 0.001 0.000 0.829 141 Q CB -0.068 28.685 28.738 0.025 0.000 0.894 141 Q HN 0.555 nan 8.270 nan 0.000 0.433 142 E N 0.016 120.165 120.200 -0.084 0.000 2.051 142 E HA -0.175 4.175 4.350 0.000 0.000 0.192 142 E C 2.072 178.588 176.600 -0.139 0.000 0.991 142 E CA 1.260 57.603 56.400 -0.096 0.000 0.799 142 E CB -0.358 29.290 29.700 -0.087 0.000 0.748 142 E HN 0.122 nan 8.360 nan 0.000 0.449 143 S N 0.241 115.825 115.700 -0.194 0.000 2.374 143 S HA -0.248 4.222 4.470 0.000 0.000 0.227 143 S C 2.039 176.465 174.600 -0.289 0.000 1.037 143 S CA 1.461 59.506 58.200 -0.258 0.000 1.024 143 S CB -0.294 62.693 63.200 -0.355 0.000 0.861 143 S HN 0.424 nan 8.310 nan 0.000 0.456 144 A N 0.449 123.064 122.820 -0.341 0.000 1.935 144 A HA 0.278 4.598 4.320 0.000 0.000 0.214 144 A C 2.141 179.635 177.584 -0.149 0.000 1.178 144 A CA 0.667 52.536 52.037 -0.281 0.000 0.640 144 A CB -0.484 18.328 19.000 -0.312 0.000 0.825 144 A HN 0.538 nan 8.150 nan 0.000 0.447 145 L N -0.533 120.619 121.223 -0.117 0.000 2.156 145 L HA -0.094 4.246 4.340 0.000 0.000 0.208 145 L C 2.322 179.149 176.870 -0.071 0.000 1.095 145 L CA 0.873 55.669 54.840 -0.074 0.000 0.770 145 L CB -0.382 41.644 42.059 -0.055 0.000 0.914 145 L HN 0.361 nan 8.230 nan 0.000 0.439 146 I N -0.206 120.312 120.570 -0.087 0.000 2.252 146 I HA -0.252 3.919 4.170 0.000 0.000 0.245 146 I C 2.765 178.835 176.117 -0.077 0.000 1.102 146 I CA 1.085 62.339 61.300 -0.076 0.000 1.385 146 I CB -0.378 37.572 38.000 -0.082 0.000 1.064 146 I HN 0.173 nan 8.210 nan 0.000 0.414 147 A N 0.159 122.919 122.820 -0.100 0.000 1.940 147 A HA -0.297 4.023 4.320 0.000 0.000 0.219 147 A C 1.974 179.519 177.584 -0.066 0.000 1.176 147 A CA 2.343 54.325 52.037 -0.092 0.000 0.631 147 A CB -0.666 18.259 19.000 -0.124 0.000 0.814 147 A HN 0.399 nan 8.150 nan 0.000 0.446 148 D N -0.771 119.593 120.400 -0.060 0.000 2.144 148 D HA -0.072 4.568 4.640 0.000 0.000 0.200 148 D C 1.864 178.144 176.300 -0.032 0.000 0.978 148 D CA 0.951 54.927 54.000 -0.040 0.000 0.833 148 D CB 0.053 40.832 40.800 -0.034 0.000 0.961 148 D HN 0.160 nan 8.370 nan 0.000 0.470 149 K N -0.138 120.240 120.400 -0.036 0.000 2.366 149 K HA 0.078 4.398 4.320 0.000 0.000 0.198 149 K C 1.706 178.288 176.600 -0.030 0.000 1.044 149 K CA 0.133 56.402 56.287 -0.030 0.000 0.973 149 K CB 0.070 32.552 32.500 -0.029 0.000 0.767 149 K HN 0.310 nan 8.250 nan 0.000 0.475 150 L N 0.389 121.590 121.223 -0.038 0.000 2.599 150 L HA 0.023 4.363 4.340 0.000 0.000 0.230 150 L C 1.627 178.479 176.870 -0.030 0.000 1.141 150 L CA 0.383 55.201 54.840 -0.037 0.000 0.877 150 L CB 0.006 42.036 42.059 -0.048 0.000 1.009 150 L HN 0.027 nan 8.230 nan 0.000 0.447 151 L N -2.864 118.343 121.223 -0.027 0.000 2.749 151 L HA 0.142 4.482 4.340 0.000 0.000 0.242 151 L C 2.101 178.962 176.870 -0.015 0.000 1.103 151 L CA 0.079 54.907 54.840 -0.019 0.000 0.906 151 L CB 0.413 42.461 42.059 -0.018 0.000 1.228 151 L HN 0.020 nan 8.230 nan 0.000 0.517 152 S N -0.611 115.079 115.700 -0.016 0.000 2.355 152 S HA -0.042 4.428 4.470 0.000 0.000 0.216 152 S C 1.488 176.081 174.600 -0.012 0.000 1.037 152 S CA 0.854 59.046 58.200 -0.013 0.000 0.955 152 S CB 0.255 63.447 63.200 -0.013 0.000 0.877 152 S HN 0.151 nan 8.310 nan 0.000 0.488 153 V N 0.916 120.822 119.914 -0.014 0.000 3.660 153 V HA 0.270 4.390 4.120 0.000 0.000 0.276 153 V C 1.068 177.155 176.094 -0.012 0.000 1.317 153 V CA 0.532 62.825 62.300 -0.012 0.000 1.097 153 V CB 0.206 32.022 31.823 -0.012 0.000 0.863 153 V HN 0.328 nan 8.190 nan 0.000 0.438 154 M N -0.844 118.747 119.600 -0.015 0.000 2.740 154 M HA 0.380 4.860 4.480 0.000 0.000 0.253 154 M C 0.525 176.817 176.300 -0.014 0.000 1.341 154 M CA 0.486 55.776 55.300 -0.016 0.000 1.176 154 M CB 0.182 32.769 32.600 -0.022 0.000 1.310 154 M HN 0.052 nan 8.290 nan 0.000 0.531 155 K N 0.858 121.249 120.400 -0.014 0.000 3.549 155 K HA -0.108 4.212 4.320 0.000 0.000 0.275 155 K C -0.498 176.094 176.600 -0.012 0.000 1.060 155 K CA 0.673 56.954 56.287 -0.011 0.000 0.812 155 K CB -2.078 30.418 32.500 -0.008 0.000 1.374 155 K HN 0.426 nan 8.250 nan 0.000 0.455 163 S N 2.983 118.555 115.700 -0.213 0.000 2.690 163 S HA 0.837 5.307 4.470 0.000 0.000 0.291 163 S C -0.588 173.743 174.600 -0.447 0.000 1.138 163 S CA -0.583 57.368 58.200 -0.413 0.000 1.013 163 S CB 1.387 64.160 63.200 -0.712 0.000 1.053 163 S HN 0.416 nan 8.310 nan 0.000 0.539 164 I N 2.251 122.514 120.570 -0.511 0.000 2.439 164 I HA 0.390 4.560 4.170 0.000 0.000 0.285 164 I C -1.505 174.423 176.117 -0.316 0.000 1.021 164 I CA -0.245 60.870 61.300 -0.309 0.000 1.091 164 I CB 1.021 38.942 38.000 -0.133 0.000 1.242 164 I HN 0.391 nan 8.210 nan 0.000 0.439 165 F N 6.482 126.448 119.950 0.026 0.000 2.469 165 F HA 0.608 5.135 4.527 0.000 0.000 0.332 165 F C -0.040 175.819 175.800 0.099 0.000 1.103 165 F CA -0.824 57.179 58.000 0.005 0.000 0.979 165 F CB 1.327 40.266 39.000 -0.102 0.000 1.137 165 F HN 0.335 nan 8.300 nan 0.000 0.463 166 Y N -0.659 119.780 120.300 0.232 0.000 2.705 166 Y HA 0.558 5.108 4.550 0.000 0.000 0.332 166 Y C -1.187 174.799 175.900 0.143 0.000 1.157 166 Y CA -1.724 56.461 58.100 0.141 0.000 1.091 166 Y CB 0.958 39.475 38.460 0.095 0.000 1.301 166 Y HN 0.437 nan 8.280 nan 0.000 0.488 167 N N 1.568 120.442 118.700 0.291 0.000 2.422 167 N HA 0.147 4.887 4.740 0.000 0.000 0.266 167 N C -1.761 173.949 175.510 0.333 0.000 1.007 167 N CA -0.361 52.834 53.050 0.242 0.000 0.941 167 N CB 1.720 40.336 38.487 0.216 0.000 1.115 167 N HN 0.708 nan 8.380 nan 0.000 0.492 168 D N 2.075 122.594 120.400 0.198 0.000 2.280 168 D HA 0.247 4.887 4.640 0.000 0.000 0.236 168 D C -2.375 174.046 176.300 0.202 0.000 1.082 168 D CA -1.968 52.182 54.000 0.251 0.000 0.834 168 D CB 1.358 42.255 40.800 0.161 0.000 1.100 168 D HN 0.240 nan 8.370 nan 0.000 0.486 169 P HA 0.056 nan 4.420 nan 0.000 0.274 169 P C 0.907 178.267 177.300 0.100 0.000 1.504 169 P CA -0.456 62.732 63.100 0.147 0.000 1.011 169 P CB 0.988 32.751 31.700 0.105 0.000 1.366 170 V N 0.987 120.949 119.914 0.080 0.000 3.217 170 V HA 0.075 4.195 4.120 0.000 0.000 0.264 170 V C 0.871 176.989 176.094 0.039 0.000 1.135 170 V CA 0.910 63.239 62.300 0.050 0.000 1.142 170 V CB -0.710 31.129 31.823 0.026 0.000 0.754 170 V HN 0.512 nan 8.190 nan 0.000 0.484 171 S N -0.510 115.217 115.700 0.046 0.000 2.688 171 S HA 0.475 4.945 4.470 0.000 0.000 0.275 171 S C 0.761 175.386 174.600 0.041 0.000 1.175 171 S CA 0.188 58.409 58.200 0.035 0.000 0.818 171 S CB 1.740 64.954 63.200 0.024 0.000 1.157 171 S HN 0.533 nan 8.310 nan 0.000 0.482 172 S N 0.937 116.653 115.700 0.027 0.000 2.562 172 S HA 0.193 4.663 4.470 0.000 0.000 0.221 172 S C 1.099 175.716 174.600 0.027 0.000 0.975 172 S CA 0.251 58.463 58.200 0.021 0.000 0.918 172 S CB -0.479 62.726 63.200 0.009 0.000 0.772 172 S HN 0.558 nan 8.310 nan 0.000 0.531 173 L N 0.357 121.602 121.223 0.036 0.000 2.701 173 L HA 0.363 4.703 4.340 0.000 0.000 0.238 173 L C 0.290 177.202 176.870 0.070 0.000 1.106 173 L CA -0.063 54.802 54.840 0.042 0.000 0.898 173 L CB 0.267 42.340 42.059 0.023 0.000 1.188 173 L HN 0.073 nan 8.230 nan 0.000 0.508 174 S N 0.501 116.247 115.700 0.075 0.000 2.621 174 S HA 0.781 5.251 4.470 0.000 0.000 0.302 174 S C -0.792 173.920 174.600 0.186 0.000 1.093 174 S CA -0.469 57.774 58.200 0.071 0.000 1.017 174 S CB 2.013 65.218 63.200 0.009 0.000 1.077 174 S HN 0.170 nan 8.310 nan 0.000 0.517 175 F N -0.278 119.662 119.950 -0.016 0.000 2.641 175 F HA 0.841 5.368 4.527 0.000 0.000 0.308 175 F C -1.184 174.602 175.800 -0.023 0.000 1.105 175 F CA -0.839 57.154 58.000 -0.012 0.000 0.964 175 F CB 1.402 40.395 39.000 -0.012 0.000 1.294 175 F HN 0.503 nan 8.300 nan 0.000 0.442 176 E N 3.353 123.540 120.200 -0.023 0.000 2.274 176 E HA 0.522 4.872 4.350 0.000 0.000 0.269 176 E C -2.993 173.592 176.600 -0.025 0.000 0.891 176 E CA -2.460 53.856 56.400 -0.140 0.000 0.784 176 E CB 2.468 32.090 29.700 -0.130 0.000 1.225 176 E HN 0.367 nan 8.360 nan 0.000 0.412 177 P HA 0.097 nan 4.420 nan 0.000 0.264 177 P C -1.032 176.147 177.300 -0.203 0.000 1.236 177 P CA 0.254 63.315 63.100 -0.065 0.000 0.811 177 P CB 0.856 32.534 31.700 -0.037 0.000 0.840 212 Y N 2.221 122.526 120.300 0.009 0.000 2.184 212 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 212 Y C 2.268 178.183 175.900 0.024 0.000 1.129 212 Y CA 2.445 60.565 58.100 0.032 0.000 1.144 212 Y CB 0.034 38.521 38.460 0.045 0.000 0.995 212 Y HN -0.071 nan 8.280 nan 0.000 0.513 213 T N 1.387 115.990 114.554 0.082 0.000 2.951 213 T HA -0.126 4.224 4.350 0.000 0.000 0.268 213 T C 1.758 176.410 174.700 -0.080 0.000 1.073 213 T CA 1.094 63.183 62.100 -0.018 0.000 1.134 213 T CB -0.524 68.392 68.868 0.081 0.000 0.884 213 T HN 0.316 nan 8.240 nan 0.000 0.479 214 L N 2.026 123.212 121.223 -0.062 0.000 1.970 214 L HA 0.036 4.376 4.340 0.000 0.000 0.212 214 L C 2.571 179.355 176.870 -0.144 0.000 1.071 214 L CA 2.109 56.898 54.840 -0.085 0.000 0.751 214 L CB -0.976 41.047 42.059 -0.061 0.000 0.889 214 L HN 0.223 nan 8.230 nan 0.000 0.432 215 A N -1.196 121.508 122.820 -0.193 0.000 2.119 215 A HA -0.132 4.188 4.320 0.000 0.000 0.217 215 A C 2.146 179.502 177.584 -0.380 0.000 1.153 215 A CA 1.348 53.206 52.037 -0.299 0.000 0.692 215 A CB -0.865 17.923 19.000 -0.354 0.000 0.799 215 A HN 0.689 nan 8.150 nan 0.000 0.458 216 N N -0.995 117.516 118.700 -0.315 0.000 2.333 216 N HA -0.083 4.657 4.740 0.000 0.000 0.178 216 N C 1.473 176.885 175.510 -0.162 0.000 1.018 216 N CA 0.602 53.499 53.050 -0.256 0.000 0.882 216 N CB 0.069 38.364 38.487 -0.321 0.000 0.984 216 N HN 0.403 nan 8.380 nan 0.000 0.434 217 Q N 0.309 120.022 119.800 -0.145 0.000 2.212 217 Q HA 0.090 4.430 4.340 0.000 0.000 0.199 217 Q C 1.912 177.825 176.000 -0.145 0.000 0.950 217 Q CA 0.480 56.215 55.803 -0.113 0.000 0.863 217 Q CB 0.004 28.696 28.738 -0.077 0.000 0.944 217 Q HN 0.451 nan 8.270 nan 0.000 0.465 218 M N 0.187 119.691 119.600 -0.160 0.000 2.175 218 M HA -0.127 4.353 4.480 0.000 0.000 0.264 218 M C 2.047 178.242 176.300 -0.174 0.000 1.063 218 M CA 0.946 56.149 55.300 -0.162 0.000 1.119 218 M CB -0.175 32.329 32.600 -0.160 0.000 1.377 218 M HN 0.156 nan 8.290 nan 0.000 0.415 219 L N 0.162 121.275 121.223 -0.183 0.000 2.017 219 L HA -0.174 4.167 4.340 0.000 0.000 0.208 219 L C 2.018 178.814 176.870 -0.123 0.000 1.073 219 L CA 2.078 56.832 54.840 -0.144 0.000 0.745 219 L CB -1.237 40.751 42.059 -0.119 0.000 0.894 219 L HN 0.310 nan 8.230 nan 0.000 0.432 220 T N 0.766 115.241 114.554 -0.132 0.000 2.720 220 T HA -0.168 4.182 4.350 0.000 0.000 0.268 220 T C 1.980 176.512 174.700 -0.281 0.000 1.037 220 T CA 1.588 63.598 62.100 -0.150 0.000 1.144 220 T CB -0.435 68.357 68.868 -0.127 0.000 0.864 220 T HN 0.552 nan 8.240 nan 0.000 0.444 221 A N 1.403 124.001 122.820 -0.371 0.000 1.854 221 A HA 0.079 4.399 4.320 0.000 0.000 0.214 221 A C 2.380 179.752 177.584 -0.354 0.000 1.192 221 A CA 1.335 52.990 52.037 -0.637 0.000 0.611 221 A CB -0.691 18.044 19.000 -0.442 0.000 0.832 221 A HN 0.430 nan 8.150 nan 0.000 0.442 222 M N -0.331 119.161 119.600 -0.181 0.000 2.213 222 M HA -0.121 4.359 4.480 0.000 0.000 0.263 222 M C 2.240 178.523 176.300 -0.028 0.000 1.062 222 M CA 1.272 56.524 55.300 -0.080 0.000 1.105 222 M CB -0.306 32.242 32.600 -0.085 0.000 1.385 222 M HN 0.473 nan 8.290 nan 0.000 0.417 223 A N -0.553 122.235 122.820 -0.053 0.000 2.209 223 A HA -0.093 4.227 4.320 0.000 0.000 0.212 223 A C 1.871 179.485 177.584 0.050 0.000 1.158 223 A CA 1.006 53.059 52.037 0.026 0.000 0.742 223 A CB -0.281 18.718 19.000 -0.002 0.000 0.790 223 A HN 0.575 nan 8.150 nan 0.000 0.472 224 Q N -1.649 118.134 119.800 -0.029 0.000 2.378 224 Q HA 0.095 4.435 4.340 0.000 0.000 0.229 224 Q C 2.043 178.099 176.000 0.094 0.000 0.882 224 Q CA 0.460 56.270 55.803 0.012 0.000 0.936 224 Q CB 0.231 28.930 28.738 -0.065 0.000 1.092 224 Q HN 0.608 nan 8.270 nan 0.000 0.535 225 G N 0.409 109.262 108.800 0.089 0.000 2.404 225 G HA2 -0.297 3.663 3.960 0.000 0.000 0.214 225 G HA3 -0.297 3.663 3.960 0.000 0.000 0.214 225 G C 1.167 176.120 174.900 0.088 0.000 1.189 225 G CA 0.555 45.729 45.100 0.123 0.000 0.789 225 G HN 0.342 nan 8.290 nan 0.000 0.533 226 Y N 2.229 122.517 120.300 -0.020 0.000 2.193 226 Y HA -0.127 4.423 4.550 0.000 0.000 0.285 226 Y C 2.790 178.670 175.900 -0.034 0.000 1.166 226 Y CA 1.533 59.616 58.100 -0.028 0.000 1.181 226 Y CB -0.318 38.128 38.460 -0.023 0.000 0.976 226 Y HN 0.240 nan 8.280 nan 0.000 0.520 227 A N -0.022 122.762 122.820 -0.061 0.000 1.968 227 A HA 0.106 4.426 4.320 0.000 0.000 0.217 227 A C 2.307 179.818 177.584 -0.123 0.000 1.169 227 A CA 1.271 53.224 52.037 -0.139 0.000 0.638 227 A CB -1.189 17.803 19.000 -0.012 0.000 0.812 227 A HN 0.574 nan 8.150 nan 0.000 0.446 228 A N -0.679 122.093 122.820 -0.080 0.000 2.123 228 A HA 0.026 4.346 4.320 0.000 0.000 0.214 228 A C 1.911 179.334 177.584 -0.268 0.000 1.152 228 A CA 1.282 53.254 52.037 -0.109 0.000 0.728 228 A CB -0.249 18.726 19.000 -0.043 0.000 0.814 228 A HN 0.633 nan 8.150 nan 0.000 0.464 229 E N -0.043 120.001 120.200 -0.259 0.000 2.060 229 E HA -0.094 4.256 4.350 0.000 0.000 0.189 229 E C 1.650 178.103 176.600 -0.244 0.000 0.974 229 E CA 0.696 56.922 56.400 -0.290 0.000 0.808 229 E CB -0.074 29.505 29.700 -0.202 0.000 0.768 229 E HN 0.393 nan 8.360 nan 0.000 0.453 230 I N 2.102 122.508 120.570 -0.274 0.000 2.163 230 I HA -0.255 3.915 4.170 0.000 0.000 0.243 230 I C 2.687 178.705 176.117 -0.165 0.000 1.085 230 I CA 1.671 62.821 61.300 -0.250 0.000 1.347 230 I CB -1.565 36.211 38.000 -0.373 0.000 1.044 230 I HN 0.176 nan 8.210 nan 0.000 0.408 231 S N 0.884 116.495 115.700 -0.149 0.000 2.453 231 S HA 0.039 4.509 4.470 0.000 0.000 0.231 231 S C 2.082 176.639 174.600 -0.071 0.000 1.005 231 S CA 0.713 58.860 58.200 -0.087 0.000 0.949 231 S CB -0.356 62.811 63.200 -0.055 0.000 0.774 231 S HN 0.398 nan 8.310 nan 0.000 0.510 232 A N 2.137 124.883 122.820 -0.122 0.000 1.935 232 A HA 0.198 4.518 4.320 0.000 0.000 0.214 232 A C 2.256 179.784 177.584 -0.093 0.000 1.178 232 A CA 0.864 52.832 52.037 -0.115 0.000 0.640 232 A CB -0.555 18.278 19.000 -0.279 0.000 0.825 232 A HN 0.495 nan 8.150 nan 0.000 0.447 233 R N -0.387 120.046 120.500 -0.112 0.000 2.096 233 R HA -0.084 4.256 4.340 0.000 0.000 0.235 233 R C 2.383 178.653 176.300 -0.050 0.000 1.127 233 R CA 1.382 57.437 56.100 -0.076 0.000 0.968 233 R CB -0.268 29.986 30.300 -0.078 0.000 0.861 233 R HN 0.482 nan 8.270 nan 0.000 0.440 234 R N 0.125 120.593 120.500 -0.053 0.000 2.081 234 R HA -0.120 4.220 4.340 0.000 0.000 0.235 234 R C 1.771 178.059 176.300 -0.021 0.000 1.131 234 R CA 1.627 57.706 56.100 -0.035 0.000 0.960 234 R CB -0.216 30.061 30.300 -0.039 0.000 0.856 234 R HN 0.267 nan 8.270 nan 0.000 0.436 235 N N 0.044 118.734 118.700 -0.017 0.000 2.300 235 N HA -0.049 4.691 4.740 0.000 0.000 0.179 235 N C 1.413 176.924 175.510 0.002 0.000 1.016 235 N CA 1.166 54.216 53.050 -0.000 0.000 0.876 235 N CB 0.053 38.550 38.487 0.017 0.000 0.979 235 N HN 0.263 nan 8.380 nan 0.000 0.432 236 A N 0.698 123.515 122.820 -0.004 0.000 1.930 236 A HA -0.048 4.272 4.320 0.000 0.000 0.217 236 A C 2.090 179.674 177.584 -0.001 0.000 1.175 236 A CA 1.019 53.056 52.037 -0.001 0.000 0.627 236 A CB -0.214 18.781 19.000 -0.008 0.000 0.815 236 A HN 0.148 nan 8.150 nan 0.000 0.443 237 M N -0.324 119.272 119.600 -0.006 0.000 2.288 237 M HA -0.047 4.433 4.480 0.000 0.000 0.266 237 M C 1.653 177.951 176.300 -0.003 0.000 1.072 237 M CA 1.057 56.354 55.300 -0.004 0.000 1.132 237 M CB -1.283 31.312 32.600 -0.007 0.000 1.386 237 M HN 0.484 nan 8.290 nan 0.000 0.432 238 D N 0.660 121.058 120.400 -0.004 0.000 2.144 238 D HA -0.161 4.479 4.640 0.000 0.000 0.200 238 D C 1.459 177.759 176.300 -0.000 0.000 0.978 238 D CA 0.989 54.987 54.000 -0.002 0.000 0.833 238 D CB 0.153 40.951 40.800 -0.002 0.000 0.961 238 D HN 0.251 nan 8.370 nan 0.000 0.470 239 N N 0.551 119.251 118.700 0.002 0.000 2.135 239 N HA -0.075 4.665 4.740 0.000 0.000 0.186 239 N C 1.805 177.317 175.510 0.002 0.000 1.027 239 N CA 1.374 54.426 53.050 0.003 0.000 0.849 239 N CB -0.558 37.933 38.487 0.006 0.000 1.002 239 N HN 0.179 nan 8.380 nan 0.000 0.425 240 A N 0.771 123.593 122.820 0.003 0.000 1.883 240 A HA -0.166 4.154 4.320 0.000 0.000 0.217 240 A C 2.408 179.995 177.584 0.004 0.000 1.186 240 A CA 2.395 54.435 52.037 0.005 0.000 0.624 240 A CB -1.000 18.004 19.000 0.006 0.000 0.822 240 A HN 0.473 nan 8.150 nan 0.000 0.444 241 S N -0.373 115.328 115.700 0.003 0.000 2.402 241 S HA -0.135 4.335 4.470 0.000 0.000 0.229 241 S C 1.765 176.366 174.600 0.000 0.000 1.021 241 S CA 1.561 59.763 58.200 0.002 0.000 0.974 241 S CB -0.309 62.891 63.200 0.001 0.000 0.800 241 S HN 0.583 nan 8.310 nan 0.000 0.484 242 K N 0.823 121.222 120.400 -0.001 0.000 2.365 242 K HA 0.186 4.506 4.320 0.000 0.000 0.197 242 K C 1.584 178.180 176.600 -0.007 0.000 1.042 242 K CA 0.625 56.910 56.287 -0.004 0.000 0.987 242 K CB -0.076 32.421 32.500 -0.004 0.000 0.779 242 K HN 0.309 nan 8.250 nan 0.000 0.484 243 N N 0.931 119.628 118.700 -0.005 0.000 2.250 243 N HA -0.058 4.682 4.740 0.000 0.000 0.181 243 N C 1.619 177.124 175.510 -0.009 0.000 1.017 243 N CA 1.055 54.100 53.050 -0.009 0.000 0.866 243 N CB -0.149 38.336 38.487 -0.004 0.000 0.985 243 N HN 0.118 nan 8.380 nan 0.000 0.429 244 A N 0.626 123.447 122.820 0.001 0.000 1.877 244 A HA 0.005 4.325 4.320 0.000 0.000 0.216 244 A C 2.308 179.895 177.584 0.005 0.000 1.186 244 A CA 1.885 53.927 52.037 0.009 0.000 0.620 244 A CB -1.212 17.797 19.000 0.014 0.000 0.822 244 A HN 0.336 nan 8.150 nan 0.000 0.443 245 G N -0.707 108.093 108.800 -0.000 0.000 2.471 245 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 245 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 245 G C 1.031 175.923 174.900 -0.013 0.000 1.125 245 G CA 1.196 46.295 45.100 -0.003 0.000 0.775 245 G HN 0.452 nan 8.290 nan 0.000 0.548 246 D N -0.171 120.216 120.400 -0.022 0.000 2.149 246 D HA -0.022 4.618 4.640 0.000 0.000 0.201 246 D C 2.300 178.557 176.300 -0.072 0.000 0.972 246 D CA 0.528 54.504 54.000 -0.040 0.000 0.835 246 D CB -0.201 40.576 40.800 -0.039 0.000 0.966 246 D HN 0.278 nan 8.370 nan 0.000 0.476 247 M N -0.210 119.346 119.600 -0.073 0.000 2.175 247 M HA -0.055 4.425 4.480 0.000 0.000 0.264 247 M C 1.766 178.011 176.300 -0.092 0.000 1.063 247 M CA 1.036 56.252 55.300 -0.139 0.000 1.119 247 M CB 0.110 32.677 32.600 -0.056 0.000 1.377 247 M HN -0.046 nan 8.290 nan 0.000 0.415 248 I N 0.073 120.645 120.570 0.004 0.000 2.226 248 I HA -0.317 3.853 4.170 0.000 0.000 0.245 248 I C 1.957 178.089 176.117 0.026 0.000 1.100 248 I CA 1.344 62.672 61.300 0.048 0.000 1.374 248 I CB -0.538 37.480 38.000 0.030 0.000 1.057 248 I HN 0.375 nan 8.210 nan 0.000 0.413 249 N N 0.637 119.331 118.700 -0.010 0.000 2.120 249 N HA -0.152 4.588 4.740 0.000 0.000 0.188 249 N C 1.965 177.463 175.510 -0.020 0.000 1.024 249 N CA 1.200 54.245 53.050 -0.009 0.000 0.852 249 N CB 0.028 38.504 38.487 -0.019 0.000 1.003 249 N HN 0.139 nan 8.380 nan 0.000 0.424 250 R N -1.066 119.381 120.500 -0.089 0.000 2.073 250 R HA -0.108 4.232 4.340 0.000 0.000 0.234 250 R C 1.694 177.942 176.300 -0.086 0.000 1.134 250 R CA 1.531 57.538 56.100 -0.156 0.000 0.952 250 R CB -0.340 29.754 30.300 -0.342 0.000 0.850 250 R HN 0.458 nan 8.270 nan 0.000 0.433 251 Y N -0.417 119.899 120.300 0.027 0.000 2.420 251 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 251 Y C 2.545 178.489 175.900 0.073 0.000 1.119 251 Y CA 0.244 58.370 58.100 0.043 0.000 1.229 251 Y CB 0.348 38.824 38.460 0.027 0.000 1.026 251 Y HN 0.045 nan 8.280 nan 0.000 0.554 252 S N 0.399 116.213 115.700 0.189 0.000 2.383 252 S HA -0.147 4.323 4.470 0.000 0.000 0.227 252 S C 1.899 176.605 174.600 0.176 0.000 1.026 252 S CA 1.044 59.337 58.200 0.154 0.000 0.981 252 S CB -0.306 62.938 63.200 0.073 0.000 0.818 252 S HN 0.351 nan 8.310 nan 0.000 0.472 253 I N 1.040 121.682 120.570 0.120 0.000 2.179 253 I HA -0.190 3.980 4.170 0.000 0.000 0.242 253 I C 2.291 178.475 176.117 0.112 0.000 1.088 253 I CA 0.883 62.238 61.300 0.092 0.000 1.357 253 I CB -0.284 37.745 38.000 0.048 0.000 1.051 253 I HN 0.244 nan 8.210 nan 0.000 0.409 254 L N -0.057 121.255 121.223 0.147 0.000 2.079 254 L HA -0.278 4.062 4.340 0.000 0.000 0.210 254 L C 2.443 179.404 176.870 0.152 0.000 1.081 254 L CA 1.867 56.800 54.840 0.154 0.000 0.752 254 L CB -0.828 41.371 42.059 0.233 0.000 0.896 254 L HN 0.209 nan 8.230 nan 0.000 0.433 255 Y N 0.520 120.862 120.300 0.070 0.000 2.114 255 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 255 Y C 2.437 178.355 175.900 0.029 0.000 1.143 255 Y CA 2.185 60.310 58.100 0.042 0.000 1.135 255 Y CB -0.327 38.158 38.460 0.042 0.000 0.980 255 Y HN 0.349 nan 8.280 nan 0.000 0.499 256 N N 0.169 118.936 118.700 0.112 0.000 2.223 256 N HA -0.171 4.569 4.740 0.000 0.000 0.185 256 N C 1.970 177.459 175.510 -0.035 0.000 1.016 256 N CA 1.373 54.438 53.050 0.024 0.000 0.863 256 N CB -0.460 38.071 38.487 0.075 0.000 0.983 256 N HN 0.386 nan 8.380 nan 0.000 0.429 257 R N 0.355 120.849 120.500 -0.011 0.000 2.062 257 R HA -0.031 4.309 4.340 0.000 0.000 0.231 257 R C 1.772 178.038 176.300 -0.056 0.000 1.136 257 R CA 1.812 57.900 56.100 -0.019 0.000 0.948 257 R CB -0.286 30.019 30.300 0.008 0.000 0.845 257 R HN 0.158 nan 8.270 nan 0.000 0.430 258 T N 0.329 114.834 114.554 -0.082 0.000 2.788 258 T HA -0.142 4.208 4.350 0.000 0.000 0.268 258 T C 1.718 176.316 174.700 -0.171 0.000 1.044 258 T CA 1.467 63.501 62.100 -0.111 0.000 1.139 258 T CB -0.279 68.525 68.868 -0.106 0.000 0.867 258 T HN 0.196 nan 8.240 nan 0.000 0.454 259 R N 1.403 121.738 120.500 -0.274 0.000 2.081 259 R HA -0.038 4.302 4.340 0.000 0.000 0.235 259 R C 2.451 178.667 176.300 -0.141 0.000 1.131 259 R CA 1.510 57.442 56.100 -0.279 0.000 0.960 259 R CB -0.416 29.660 30.300 -0.372 0.000 0.856 259 R HN 0.463 nan 8.270 nan 0.000 0.436 260 Q N -0.960 118.779 119.800 -0.101 0.000 2.172 260 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 260 Q C 1.996 177.966 176.000 -0.050 0.000 0.964 260 Q CA 1.241 57.009 55.803 -0.059 0.000 0.855 260 Q CB 0.002 28.717 28.738 -0.039 0.000 0.918 260 Q HN 0.454 nan 8.270 nan 0.000 0.444 261 A N 0.418 123.204 122.820 -0.056 0.000 1.929 261 A HA -0.089 4.231 4.320 0.000 0.000 0.216 261 A C 2.307 179.866 177.584 -0.043 0.000 1.176 261 A CA 0.915 52.926 52.037 -0.043 0.000 0.628 261 A CB -0.436 18.540 19.000 -0.039 0.000 0.816 261 A HN 0.171 nan 8.150 nan 0.000 0.444 262 V N 0.090 119.970 119.914 -0.057 0.000 2.270 262 V HA -0.240 3.880 4.120 0.000 0.000 0.245 262 V C 2.354 178.426 176.094 -0.038 0.000 1.043 262 V CA 2.069 64.339 62.300 -0.049 0.000 1.014 262 V CB -0.601 31.184 31.823 -0.063 0.000 0.645 262 V HN 0.572 nan 8.190 nan 0.000 0.447 263 I N -0.180 120.365 120.570 -0.041 0.000 2.614 263 I HA -0.177 3.993 4.170 0.000 0.000 0.258 263 I C 2.310 178.413 176.117 -0.023 0.000 1.189 263 I CA 1.371 62.653 61.300 -0.030 0.000 1.462 263 I CB -0.340 37.642 38.000 -0.031 0.000 1.092 263 I HN 0.329 nan 8.210 nan 0.000 0.442 264 T N -0.220 114.320 114.554 -0.024 0.000 2.939 264 T HA -0.029 4.321 4.350 0.000 0.000 0.254 264 T C 1.594 176.285 174.700 -0.016 0.000 1.041 264 T CA 1.112 63.202 62.100 -0.018 0.000 1.142 264 T CB -0.182 68.676 68.868 -0.017 0.000 0.874 264 T HN 0.307 nan 8.240 nan 0.000 0.452 265 N N 1.061 119.750 118.700 -0.018 0.000 2.062 265 N HA -0.057 4.683 4.740 0.000 0.000 0.191 265 N C 1.860 177.362 175.510 -0.013 0.000 1.042 265 N CA 0.895 53.936 53.050 -0.015 0.000 0.845 265 N CB -0.044 38.433 38.487 -0.017 0.000 1.024 265 N HN 0.331 nan 8.380 nan 0.000 0.424 266 E N 0.538 120.729 120.200 -0.015 0.000 2.331 266 E HA -0.180 4.170 4.350 0.000 0.000 0.199 266 E C 1.559 178.152 176.600 -0.011 0.000 1.008 266 E CA 0.537 56.929 56.400 -0.013 0.000 0.843 266 E CB 0.011 29.702 29.700 -0.014 0.000 0.761 266 E HN 0.378 nan 8.360 nan 0.000 0.507 267 L N -0.611 120.605 121.223 -0.011 0.000 2.554 267 L HA 0.049 4.389 4.340 0.000 0.000 0.225 267 L C 1.755 178.621 176.870 -0.008 0.000 1.104 267 L CA 0.144 54.978 54.840 -0.009 0.000 0.866 267 L CB 0.447 42.500 42.059 -0.010 0.000 1.047 267 L HN -0.087 nan 8.230 nan 0.000 0.468 268 V N 0.114 120.023 119.914 -0.008 0.000 2.407 268 V HA -0.159 3.961 4.120 0.000 0.000 0.245 268 V C 1.896 177.987 176.094 -0.006 0.000 1.041 268 V CA 1.658 63.954 62.300 -0.007 0.000 1.040 268 V CB -0.501 31.318 31.823 -0.007 0.000 0.671 268 V HN 0.446 nan 8.190 nan 0.000 0.455 269 D N 0.317 120.713 120.400 -0.006 0.000 2.239 269 D HA -0.195 4.445 4.640 0.000 0.000 0.202 269 D C 1.887 178.185 176.300 -0.005 0.000 0.993 269 D CA 1.571 55.568 54.000 -0.005 0.000 0.874 269 D CB -0.074 40.722 40.800 -0.006 0.000 0.922 269 D HN 0.441 nan 8.370 nan 0.000 0.464 270 I N -0.527 120.040 120.570 -0.005 0.000 2.731 270 I HA -0.086 4.084 4.170 0.000 0.000 0.260 270 I C 2.072 178.187 176.117 -0.004 0.000 1.138 270 I CA 0.120 61.418 61.300 -0.004 0.000 1.461 270 I CB 0.228 38.225 38.000 -0.004 0.000 1.128 270 I HN -0.136 nan 8.210 nan 0.000 0.438 271 I N 0.727 121.295 120.570 -0.004 0.000 2.500 271 I HA -0.186 3.984 4.170 0.000 0.000 0.252 271 I C 2.466 178.581 176.117 -0.003 0.000 1.142 271 I CA 1.522 62.820 61.300 -0.003 0.000 1.451 271 I CB -0.138 37.860 38.000 -0.004 0.000 1.093 271 I HN 0.263 nan 8.210 nan 0.000 0.430 272 T N -3.165 111.387 114.554 -0.003 0.000 3.081 272 T HA 0.120 4.470 4.350 0.000 0.000 0.255 272 T C 1.944 176.642 174.700 -0.003 0.000 1.113 272 T CA 0.488 62.587 62.100 -0.003 0.000 1.082 272 T CB -0.569 68.297 68.868 -0.003 0.000 0.939 272 T HN 0.303 nan 8.240 nan 0.000 0.506 273 G N 0.889 109.688 108.800 -0.003 0.000 2.471 273 G HA2 0.222 4.182 3.960 0.000 0.000 0.219 273 G HA3 0.222 4.182 3.960 0.000 0.000 0.219 273 G C 1.491 176.389 174.900 -0.002 0.000 1.125 273 G CA 0.606 45.705 45.100 -0.003 0.000 0.775 273 G HN 0.687 nan 8.290 nan 0.000 0.548 274 A N -0.608 122.211 122.820 -0.002 0.000 1.919 274 A HA 0.581 4.901 4.320 0.000 0.000 0.211 274 A C 1.468 179.051 177.584 -0.002 0.000 1.310 274 A CA 1.258 53.294 52.037 -0.002 0.000 0.651 274 A CB -0.057 18.942 19.000 -0.002 0.000 0.996 274 A HN 0.325 nan 8.150 nan 0.000 0.479 275 S N 0.000 115.699 115.700 -0.002 0.000 2.498 275 S HA 0.000 4.470 4.470 0.000 0.000 0.327 275 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 275 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517