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 2gnv_1_B DATA FIRST_RESID 11 DATA SEQUENCE VSFSEEQEAL VLKSWAILKK DSANIALRFL LKIFEVAPSA SQMFSFLRNS DATA SEQUENCE DVPLEKNPKL KTHAMSVFVM TCEAAAQLRK AGKVTVRDTT LKRLGATHLK DATA SEQUENCE YGVGDAHFEV VKFALLDTIK EEVPADMWSP AMKSAWSEAY DHLVAAIKQE DATA SEQUENCE MKPAE 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.114 176.094 0.034 0.000 1.182 11 V CA 0.000 62.326 62.300 0.044 0.000 1.235 11 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 12 S N 5.207 120.935 115.700 0.047 0.000 2.399 12 S HA 0.642 5.112 4.470 -0.000 0.000 0.301 12 S C -0.927 173.718 174.600 0.075 0.000 1.093 12 S CA -0.228 57.997 58.200 0.041 0.000 1.077 12 S CB -0.038 63.169 63.200 0.011 0.000 0.980 12 S HN 0.552 nan 8.310 nan 0.000 0.494 13 F N 5.640 125.541 119.950 -0.081 0.000 2.382 13 F HA 0.438 4.964 4.527 -0.001 0.000 0.361 13 F C 0.499 176.251 175.800 -0.081 0.000 1.109 13 F CA -0.617 57.326 58.000 -0.095 0.000 1.031 13 F CB 1.012 39.930 39.000 -0.138 0.000 1.234 13 F HN 0.583 nan 8.300 nan 0.000 0.445 14 S N 3.357 118.866 115.700 -0.318 0.000 2.624 14 S HA 0.126 4.596 4.470 -0.000 0.000 0.263 14 S C 1.182 175.663 174.600 -0.200 0.000 1.287 14 S CA -0.441 57.636 58.200 -0.204 0.000 0.990 14 S CB 1.202 64.279 63.200 -0.206 0.000 0.950 14 S HN 0.819 nan 8.310 nan 0.000 0.561 15 E N 0.484 120.621 120.200 -0.105 0.000 2.153 15 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 15 E C 1.509 178.044 176.600 -0.108 0.000 0.988 15 E CA 1.351 57.707 56.400 -0.072 0.000 0.811 15 E CB -0.149 29.524 29.700 -0.045 0.000 0.746 15 E HN 0.779 nan 8.360 nan 0.000 0.466 16 E N 0.609 120.725 120.200 -0.140 0.000 2.051 16 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 16 E C 2.184 178.661 176.600 -0.204 0.000 0.991 16 E CA 1.280 57.595 56.400 -0.143 0.000 0.799 16 E CB -0.119 29.500 29.700 -0.135 0.000 0.748 16 E HN 0.288 nan 8.360 nan 0.000 0.449 17 Q N 0.271 119.860 119.800 -0.351 0.000 2.061 17 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 17 Q C 2.295 178.065 176.000 -0.383 0.000 0.984 17 Q CA 1.533 57.019 55.803 -0.528 0.000 0.846 17 Q CB -0.184 27.886 28.738 -1.114 0.000 0.902 17 Q HN 0.358 nan 8.270 nan 0.000 0.421 18 E N 0.281 120.329 120.200 -0.253 0.000 2.085 18 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 18 E C 1.855 178.429 176.600 -0.044 0.000 0.994 18 E CA 1.077 57.505 56.400 0.047 0.000 0.801 18 E CB -0.052 29.717 29.700 0.115 0.000 0.743 18 E HN 0.353 nan 8.360 nan 0.000 0.453 19 A N 0.875 123.656 122.820 -0.066 0.000 1.930 19 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 19 A C 2.186 179.754 177.584 -0.027 0.000 1.175 19 A CA 0.805 52.821 52.037 -0.035 0.000 0.627 19 A CB -0.517 18.462 19.000 -0.035 0.000 0.815 19 A HN 0.292 nan 8.150 nan 0.000 0.443 20 L N -0.504 120.681 121.223 -0.063 0.000 2.042 20 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 20 L C 2.547 179.409 176.870 -0.014 0.000 1.076 20 L CA 1.352 56.173 54.840 -0.031 0.000 0.749 20 L CB -0.664 41.348 42.059 -0.079 0.000 0.893 20 L HN 0.265 nan 8.230 nan 0.000 0.432 21 V N 0.015 119.807 119.914 -0.204 0.000 2.270 21 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 21 V C 2.413 178.447 176.094 -0.099 0.000 1.043 21 V CA 1.593 63.587 62.300 -0.511 0.000 1.014 21 V CB -0.395 30.938 31.823 -0.817 0.000 0.645 21 V HN 0.320 nan 8.190 nan 0.000 0.447 22 L N 0.603 121.818 121.223 -0.012 0.000 1.989 22 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 22 L C 2.693 179.685 176.870 0.203 0.000 1.071 22 L CA 2.513 57.431 54.840 0.129 0.000 0.749 22 L CB -0.809 41.295 42.059 0.076 0.000 0.890 22 L HN 0.474 nan 8.230 nan 0.000 0.431 23 K N 0.156 120.645 120.400 0.148 0.000 2.155 23 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 23 K C 2.182 178.905 176.600 0.205 0.000 1.052 23 K CA 1.474 57.845 56.287 0.140 0.000 0.948 23 K CB -0.238 32.318 32.500 0.093 0.000 0.728 23 K HN 0.323 nan 8.250 nan 0.000 0.448 24 S N 0.860 116.751 115.700 0.318 0.000 2.355 24 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 24 S C 1.933 176.839 174.600 0.510 0.000 1.031 24 S CA 0.510 58.969 58.200 0.432 0.000 0.993 24 S CB -1.294 62.295 63.200 0.649 0.000 0.859 24 S HN 0.633 nan 8.310 nan 0.000 0.453 25 W N 2.560 124.115 121.300 0.426 0.000 2.338 25 W HA -0.158 4.502 4.660 -0.001 0.000 0.304 25 W C 2.436 179.055 176.519 0.166 0.000 1.212 25 W CA 1.086 58.651 57.345 0.366 0.000 1.264 25 W CB -0.372 29.329 29.460 0.403 0.000 1.142 25 W HN 0.466 nan 8.180 nan 0.000 0.512 26 A N 0.823 123.659 122.820 0.026 0.000 1.978 26 A HA -0.212 4.107 4.320 -0.000 0.000 0.220 26 A C 1.878 179.357 177.584 -0.174 0.000 1.170 26 A CA 1.895 53.834 52.037 -0.162 0.000 0.636 26 A CB -0.917 18.064 19.000 -0.032 0.000 0.810 26 A HN 0.426 nan 8.150 nan 0.000 0.448 27 I N -0.416 120.118 120.570 -0.062 0.000 2.333 27 I HA -0.176 3.994 4.170 -0.000 0.000 0.246 27 I C 2.201 178.238 176.117 -0.133 0.000 1.106 27 I CA 0.719 61.982 61.300 -0.061 0.000 1.411 27 I CB -0.172 37.841 38.000 0.022 0.000 1.082 27 I HN 0.274 nan 8.210 nan 0.000 0.420 28 L N 0.319 121.453 121.223 -0.148 0.000 2.083 28 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 28 L C 2.531 179.123 176.870 -0.462 0.000 1.083 28 L CA 1.361 56.054 54.840 -0.244 0.000 0.752 28 L CB -0.866 41.124 42.059 -0.113 0.000 0.899 28 L HN 0.257 nan 8.230 nan 0.000 0.433 29 K N 0.858 120.810 120.400 -0.746 0.000 2.057 29 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 29 K C 2.024 178.402 176.600 -0.371 0.000 1.049 29 K CA 1.205 57.054 56.287 -0.731 0.000 0.931 29 K CB -0.067 31.922 32.500 -0.851 0.000 0.714 29 K HN 0.248 nan 8.250 nan 0.000 0.440 30 K N 0.332 120.564 120.400 -0.280 0.000 2.360 30 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 30 K C 0.503 177.018 176.600 -0.143 0.000 1.046 30 K CA 1.158 57.341 56.287 -0.173 0.000 0.940 30 K CB 0.036 32.459 32.500 -0.129 0.000 0.748 30 K HN 0.052 nan 8.250 nan 0.000 0.465 31 D N -1.173 119.128 120.400 -0.164 0.000 2.940 31 D HA 0.043 4.683 4.640 -0.000 0.000 0.366 31 D C 0.614 176.832 176.300 -0.137 0.000 1.446 31 D CA -0.054 53.872 54.000 -0.124 0.000 0.780 31 D CB 0.284 41.022 40.800 -0.102 0.000 1.206 31 D HN -0.014 nan 8.370 nan 0.000 0.454 32 S N -1.210 114.397 115.700 -0.155 0.000 2.428 32 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 32 S C 2.055 176.598 174.600 -0.095 0.000 1.014 32 S CA 0.708 58.814 58.200 -0.156 0.000 0.957 32 S CB 0.096 63.203 63.200 -0.155 0.000 0.784 32 S HN 0.236 nan 8.310 nan 0.000 0.499 33 A N 3.130 125.908 122.820 -0.070 0.000 1.872 33 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 33 A C 2.173 179.734 177.584 -0.039 0.000 1.187 33 A CA 1.307 53.318 52.037 -0.043 0.000 0.614 33 A CB -0.710 18.268 19.000 -0.035 0.000 0.826 33 A HN 0.537 nan 8.150 nan 0.000 0.442 34 N N 0.270 118.942 118.700 -0.046 0.000 2.188 34 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 34 N C 1.674 177.162 175.510 -0.037 0.000 1.018 34 N CA 1.467 54.495 53.050 -0.038 0.000 0.858 34 N CB -0.394 38.069 38.487 -0.040 0.000 0.989 34 N HN 0.547 nan 8.380 nan 0.000 0.426 35 I N 1.102 121.635 120.570 -0.062 0.000 2.286 35 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 35 I C 2.336 178.433 176.117 -0.034 0.000 1.104 35 I CA 0.615 61.873 61.300 -0.070 0.000 1.397 35 I CB -0.306 37.611 38.000 -0.137 0.000 1.072 35 I HN 0.022 nan 8.210 nan 0.000 0.417 36 A N 0.927 123.721 122.820 -0.045 0.000 1.940 36 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 36 A C 2.254 179.908 177.584 0.117 0.000 1.176 36 A CA 1.648 53.710 52.037 0.041 0.000 0.631 36 A CB -0.755 18.258 19.000 0.022 0.000 0.814 36 A HN 0.389 nan 8.150 nan 0.000 0.446 37 L N -0.145 121.105 121.223 0.044 0.000 2.027 37 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 37 L C 2.423 179.312 176.870 0.032 0.000 1.074 37 L CA 1.841 56.695 54.840 0.022 0.000 0.745 37 L CB -0.665 41.392 42.059 -0.005 0.000 0.898 37 L HN 0.336 nan 8.230 nan 0.000 0.433 38 R N -1.340 119.184 120.500 0.040 0.000 2.091 38 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 38 R C 2.271 178.624 176.300 0.088 0.000 1.136 38 R CA 1.911 58.037 56.100 0.044 0.000 0.959 38 R CB -0.849 29.466 30.300 0.024 0.000 0.856 38 R HN 0.416 nan 8.270 nan 0.000 0.437 39 F N 1.679 121.619 119.950 -0.016 0.000 2.075 39 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 39 F C 2.003 177.829 175.800 0.044 0.000 1.113 39 F CA 1.337 59.352 58.000 0.025 0.000 1.218 39 F CB -0.419 38.617 39.000 0.060 0.000 0.984 39 F HN -0.126 nan 8.300 nan 0.000 0.472 40 L N -0.022 121.145 121.223 -0.093 0.000 2.012 40 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 40 L C 2.534 179.326 176.870 -0.129 0.000 1.073 40 L CA 1.498 56.217 54.840 -0.201 0.000 0.748 40 L CB -0.879 41.125 42.059 -0.091 0.000 0.891 40 L HN 0.224 nan 8.230 nan 0.000 0.431 41 L N -0.416 120.779 121.223 -0.045 0.000 2.275 41 L HA -0.193 4.146 4.340 -0.000 0.000 0.215 41 L C 2.593 179.499 176.870 0.060 0.000 1.119 41 L CA 0.652 55.515 54.840 0.039 0.000 0.790 41 L CB -0.364 41.716 42.059 0.034 0.000 0.919 41 L HN 0.205 nan 8.230 nan 0.000 0.443 42 K N 1.249 121.637 120.400 -0.020 0.000 2.025 42 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 42 K C 1.832 178.414 176.600 -0.030 0.000 1.049 42 K CA 1.568 57.844 56.287 -0.019 0.000 0.933 42 K CB -0.343 32.134 32.500 -0.037 0.000 0.714 42 K HN 0.136 nan 8.250 nan 0.000 0.438 43 I N 0.072 120.559 120.570 -0.139 0.000 2.163 43 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 43 I C 2.183 178.309 176.117 0.015 0.000 1.085 43 I CA 1.496 62.739 61.300 -0.095 0.000 1.347 43 I CB -0.317 37.552 38.000 -0.219 0.000 1.044 43 I HN 0.136 nan 8.210 nan 0.000 0.408 44 F N 1.526 121.406 119.950 -0.116 0.000 2.171 44 F HA -0.266 4.260 4.527 -0.000 0.000 0.300 44 F C 2.586 178.355 175.800 -0.051 0.000 1.090 44 F CA 1.894 59.844 58.000 -0.083 0.000 1.293 44 F CB -0.096 38.848 39.000 -0.094 0.000 1.013 44 F HN 0.086 nan 8.300 nan 0.000 0.486 45 E N -0.095 120.071 120.200 -0.056 0.000 2.051 45 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 45 E C 2.057 178.578 176.600 -0.132 0.000 0.991 45 E CA 1.848 58.174 56.400 -0.123 0.000 0.799 45 E CB -0.169 29.524 29.700 -0.011 0.000 0.748 45 E HN 0.335 nan 8.360 nan 0.000 0.449 46 V N 0.502 120.377 119.914 -0.065 0.000 2.346 46 V HA 0.004 4.123 4.120 -0.000 0.000 0.244 46 V C 1.127 177.160 176.094 -0.101 0.000 1.037 46 V CA 1.391 63.655 62.300 -0.061 0.000 1.029 46 V CB 0.035 31.862 31.823 0.006 0.000 0.663 46 V HN 0.388 nan 8.190 nan 0.000 0.454 47 A N -0.611 122.155 122.820 -0.090 0.000 2.984 47 A HA 0.613 4.932 4.320 -0.000 0.000 0.320 47 A C -1.900 175.643 177.584 -0.068 0.000 1.142 47 A CA -0.842 51.151 52.037 -0.075 0.000 0.772 47 A CB 0.642 19.625 19.000 -0.028 0.000 1.195 47 A HN 0.249 nan 8.150 nan 0.000 0.459 48 P HA -0.240 nan 4.420 nan 0.000 0.217 48 P C 1.875 179.194 177.300 0.031 0.000 1.148 48 P CA 2.255 65.246 63.100 -0.183 0.000 0.834 48 P CB 0.145 31.628 31.700 -0.361 0.000 0.783 49 S N -0.459 115.256 115.700 0.025 0.000 2.399 49 S HA -0.155 4.314 4.470 -0.000 0.000 0.231 49 S C 2.099 176.767 174.600 0.114 0.000 1.022 49 S CA 1.199 59.442 58.200 0.072 0.000 0.983 49 S CB -1.416 61.831 63.200 0.078 0.000 0.803 49 S HN 0.157 nan 8.310 nan 0.000 0.480 50 A N 1.930 124.839 122.820 0.149 0.000 1.908 50 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 50 A C 2.464 180.172 177.584 0.207 0.000 1.181 50 A CA 1.998 54.142 52.037 0.178 0.000 0.627 50 A CB -1.279 17.837 19.000 0.192 0.000 0.818 50 A HN 0.586 nan 8.150 nan 0.000 0.445 51 S N -0.561 115.241 115.700 0.169 0.000 2.447 51 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 51 S C 2.029 176.707 174.600 0.130 0.000 1.006 51 S CA 1.241 59.519 58.200 0.130 0.000 0.957 51 S CB -0.257 63.014 63.200 0.119 0.000 0.773 51 S HN 0.816 nan 8.310 nan 0.000 0.507 52 Q N 1.178 121.033 119.800 0.091 0.000 2.224 52 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 52 Q C 1.855 177.893 176.000 0.062 0.000 0.970 52 Q CA 1.005 56.825 55.803 0.028 0.000 0.865 52 Q CB -0.322 28.434 28.738 0.030 0.000 0.922 52 Q HN 0.494 nan 8.270 nan 0.000 0.445 53 M N 0.076 119.710 119.600 0.057 0.000 2.346 53 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 53 M C 0.111 176.267 176.300 -0.240 0.000 1.064 53 M CA 0.937 56.178 55.300 -0.099 0.000 1.083 53 M CB -0.116 32.313 32.600 -0.285 0.000 1.399 53 M HN 0.110 nan 8.290 nan 0.000 0.435 54 F N -1.188 118.708 119.950 -0.090 0.000 2.433 54 F HA 0.295 4.822 4.527 -0.000 0.000 0.288 54 F C 1.452 177.233 175.800 -0.031 0.000 0.996 54 F CA -0.715 57.227 58.000 -0.096 0.000 1.104 54 F CB -0.432 38.487 39.000 -0.134 0.000 1.946 54 F HN -0.251 nan 8.300 nan 0.000 0.583 55 S N -1.163 114.661 115.700 0.206 0.000 2.546 55 S HA 0.309 4.778 4.470 -0.000 0.000 0.265 55 S C 0.491 175.154 174.600 0.105 0.000 1.190 55 S CA -0.344 57.948 58.200 0.152 0.000 1.014 55 S CB 0.208 63.491 63.200 0.138 0.000 1.087 55 S HN 0.366 nan 8.310 nan 0.000 0.525 56 F N -0.223 119.748 119.950 0.035 0.000 2.453 56 F HA 0.566 5.093 4.527 -0.000 0.000 0.239 56 F C 0.099 175.882 175.800 -0.029 0.000 1.013 56 F CA -0.095 57.906 58.000 0.002 0.000 1.025 56 F CB 0.273 39.276 39.000 0.006 0.000 1.214 56 F HN 0.247 nan 8.300 nan 0.000 0.681 57 L N 0.487 121.858 121.223 0.246 0.000 2.464 57 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 57 L C -1.286 175.628 176.870 0.073 0.000 0.965 57 L CA -0.637 54.278 54.840 0.124 0.000 0.833 57 L CB 2.036 44.179 42.059 0.140 0.000 1.296 57 L HN 0.239 nan 8.230 nan 0.000 0.405 58 R N 3.438 123.962 120.500 0.041 0.000 3.008 58 R HA 0.372 4.712 4.340 -0.000 0.000 0.284 58 R C -1.812 174.498 176.300 0.017 0.000 1.187 58 R CA -0.247 55.871 56.100 0.030 0.000 1.139 58 R CB 1.028 31.350 30.300 0.037 0.000 1.273 58 R HN 0.738 nan 8.270 nan 0.000 0.410 59 N N 0.205 118.912 118.700 0.012 0.000 3.680 59 N HA 0.205 4.945 4.740 -0.000 0.000 0.336 59 N C -1.319 174.195 175.510 0.006 0.000 1.502 59 N CA 0.067 53.121 53.050 0.007 0.000 0.658 59 N CB 1.523 40.011 38.487 0.002 0.000 3.070 59 N HN 0.308 nan 8.380 nan 0.000 0.554 60 S N 0.554 116.255 115.700 0.003 0.000 3.965 60 S HA 0.250 4.720 4.470 -0.000 0.000 0.195 60 S C -0.996 173.605 174.600 0.001 0.000 1.449 60 S CA -0.185 58.016 58.200 0.002 0.000 0.965 60 S CB -1.180 62.020 63.200 0.001 0.000 1.459 60 S HN 0.418 nan 8.310 nan 0.000 0.476 61 D N 0.202 120.603 120.400 0.001 0.000 2.723 61 D HA -0.115 4.524 4.640 -0.000 0.000 0.236 61 D C -0.621 175.678 176.300 -0.001 0.000 1.138 61 D CA 0.704 54.705 54.000 0.000 0.000 0.676 61 D CB -1.777 39.023 40.800 -0.001 0.000 1.069 61 D HN 0.490 nan 8.370 nan 0.000 0.430 62 V N -0.042 119.872 119.914 -0.000 0.000 2.398 62 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 62 V C -1.146 174.947 176.094 -0.001 0.000 1.026 62 V CA -1.272 61.027 62.300 -0.002 0.000 0.868 62 V CB 1.711 33.532 31.823 -0.005 0.000 0.982 62 V HN -0.144 nan 8.190 nan 0.000 0.443 63 P HA 0.005 nan 4.420 nan 0.000 0.223 63 P C 0.678 177.974 177.300 -0.007 0.000 1.151 63 P CA 0.100 63.200 63.100 0.001 0.000 0.787 63 P CB 0.194 31.895 31.700 0.002 0.000 0.788 64 L N 0.475 121.688 121.223 -0.016 0.000 2.424 64 L HA -0.101 4.239 4.340 -0.000 0.000 0.274 64 L C 1.067 177.902 176.870 -0.058 0.000 1.284 64 L CA 0.948 55.767 54.840 -0.035 0.000 0.819 64 L CB -0.294 41.746 42.059 -0.031 0.000 1.081 64 L HN -0.031 nan 8.230 nan 0.000 0.577 65 E N 0.890 121.032 120.200 -0.097 0.000 2.320 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.234 65 E C -0.341 176.195 176.600 -0.107 0.000 1.290 65 E CA -0.059 56.252 56.400 -0.148 0.000 1.545 65 E CB -0.081 29.467 29.700 -0.253 0.000 1.379 65 E HN 0.355 nan 8.360 nan 0.000 0.437 66 K N 1.467 121.830 120.400 -0.061 0.000 2.333 66 K HA 0.086 4.406 4.320 -0.000 0.000 0.241 66 K C -0.274 176.311 176.600 -0.026 0.000 1.193 66 K CA -0.371 55.892 56.287 -0.040 0.000 1.142 66 K CB -0.126 32.359 32.500 -0.024 0.000 1.731 66 K HN -0.037 nan 8.250 nan 0.000 0.344 67 N N 2.211 120.888 118.700 -0.038 0.000 2.499 67 N HA 0.158 4.898 4.740 -0.000 0.000 0.281 67 N C -1.980 173.525 175.510 -0.008 0.000 1.098 67 N CA -2.206 50.835 53.050 -0.016 0.000 0.979 67 N CB 1.578 40.049 38.487 -0.026 0.000 1.121 67 N HN 0.185 nan 8.380 nan 0.000 0.466 68 P HA -0.133 nan 4.420 nan 0.000 0.216 68 P C 1.161 178.485 177.300 0.040 0.000 1.153 68 P CA 1.463 64.579 63.100 0.027 0.000 0.848 68 P CB 0.193 31.913 31.700 0.034 0.000 0.787 69 K N 0.348 120.781 120.400 0.055 0.000 2.211 69 K HA -0.084 4.235 4.320 -0.000 0.000 0.203 69 K C 1.868 178.508 176.600 0.067 0.000 1.050 69 K CA 1.312 57.657 56.287 0.098 0.000 0.945 69 K CB -1.068 31.518 32.500 0.144 0.000 0.732 69 K HN 0.190 nan 8.250 nan 0.000 0.451 70 L N 1.059 122.244 121.223 -0.064 0.000 2.056 70 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 70 L C 2.609 179.462 176.870 -0.027 0.000 1.078 70 L CA 1.399 56.111 54.840 -0.214 0.000 0.749 70 L CB -0.261 41.624 42.059 -0.291 0.000 0.901 70 L HN 0.165 nan 8.230 nan 0.000 0.433 71 K N -0.728 119.682 120.400 0.017 0.000 2.057 71 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 71 K C 2.087 178.747 176.600 0.100 0.000 1.049 71 K CA 1.799 58.122 56.287 0.061 0.000 0.931 71 K CB -0.249 32.274 32.500 0.038 0.000 0.714 71 K HN 0.205 nan 8.250 nan 0.000 0.440 72 T N -0.002 114.615 114.554 0.104 0.000 2.746 72 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 72 T C 1.645 176.441 174.700 0.159 0.000 1.039 72 T CA 1.155 63.328 62.100 0.122 0.000 1.142 72 T CB -0.311 68.627 68.868 0.117 0.000 0.866 72 T HN 0.345 nan 8.240 nan 0.000 0.444 73 H N 0.927 120.071 119.070 0.122 0.000 2.353 73 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 73 H C 2.431 177.890 175.328 0.219 0.000 1.090 73 H CA 1.507 57.663 56.048 0.180 0.000 1.327 73 H CB -0.195 29.696 29.762 0.215 0.000 1.383 73 H HN 0.356 nan 8.280 nan 0.000 0.508 74 A N 1.119 124.090 122.820 0.251 0.000 1.883 74 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 74 A C 2.501 180.211 177.584 0.209 0.000 1.186 74 A CA 2.082 54.314 52.037 0.325 0.000 0.624 74 A CB -0.744 18.476 19.000 0.367 0.000 0.822 74 A HN 0.480 nan 8.150 nan 0.000 0.444 75 M N 0.063 119.752 119.600 0.149 0.000 2.117 75 M HA -0.079 4.400 4.480 -0.000 0.000 0.262 75 M C 2.195 178.565 176.300 0.118 0.000 1.065 75 M CA 2.189 57.583 55.300 0.158 0.000 1.114 75 M CB -0.607 32.080 32.600 0.146 0.000 1.361 75 M HN 0.309 nan 8.290 nan 0.000 0.408 76 S N -0.460 115.272 115.700 0.053 0.000 2.359 76 S HA -0.140 4.329 4.470 -0.000 0.000 0.224 76 S C 1.908 176.485 174.600 -0.039 0.000 1.035 76 S CA 1.622 59.822 58.200 0.000 0.000 1.018 76 S CB -0.679 62.498 63.200 -0.039 0.000 0.876 76 S HN 0.423 nan 8.310 nan 0.000 0.448 77 V N 0.901 120.770 119.914 -0.074 0.000 2.287 77 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 77 V C 1.904 177.924 176.094 -0.123 0.000 1.053 77 V CA 1.840 64.101 62.300 -0.065 0.000 1.027 77 V CB -0.845 30.973 31.823 -0.009 0.000 0.646 77 V HN 0.418 nan 8.190 nan 0.000 0.447 78 F N -0.629 119.172 119.950 -0.249 0.000 2.163 78 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 78 F C 2.300 177.753 175.800 -0.578 0.000 1.094 78 F CA 1.391 59.112 58.000 -0.465 0.000 1.290 78 F CB -0.479 38.060 39.000 -0.768 0.000 1.017 78 F HN -0.099 nan 8.300 nan 0.000 0.483 79 V N 0.114 119.895 119.914 -0.222 0.000 2.270 79 V HA -0.329 3.791 4.120 -0.000 0.000 0.245 79 V C 2.303 178.320 176.094 -0.129 0.000 1.043 79 V CA 1.918 64.115 62.300 -0.173 0.000 1.014 79 V CB -0.504 31.341 31.823 0.036 0.000 0.645 79 V HN 0.292 nan 8.190 nan 0.000 0.447 80 M N -0.638 118.914 119.600 -0.080 0.000 2.213 80 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 80 M C 2.188 178.428 176.300 -0.099 0.000 1.062 80 M CA 1.974 57.229 55.300 -0.074 0.000 1.105 80 M CB -0.796 31.771 32.600 -0.055 0.000 1.385 80 M HN 0.384 nan 8.290 nan 0.000 0.417 81 T N -0.215 114.286 114.554 -0.089 0.000 2.777 81 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 81 T C 1.902 176.521 174.700 -0.134 0.000 1.040 81 T CA 1.305 63.377 62.100 -0.047 0.000 1.141 81 T CB -0.495 68.441 68.868 0.112 0.000 0.868 81 T HN 0.517 nan 8.240 nan 0.000 0.444 82 C N 1.656 120.840 119.300 -0.194 0.000 2.432 82 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 82 C C 2.686 177.562 174.990 -0.190 0.000 1.249 82 C CA 0.941 59.788 59.018 -0.283 0.000 1.725 82 C CB -1.115 26.416 27.740 -0.348 0.000 2.028 82 C HN 0.602 nan 8.230 nan 0.000 0.477 83 E N 0.382 120.500 120.200 -0.136 0.000 2.097 83 E HA -0.211 4.138 4.350 -0.000 0.000 0.196 83 E C 2.342 178.858 176.600 -0.141 0.000 1.000 83 E CA 1.501 57.839 56.400 -0.102 0.000 0.804 83 E CB -0.290 29.369 29.700 -0.069 0.000 0.740 83 E HN 0.751 nan 8.360 nan 0.000 0.454 84 A N 1.333 124.052 122.820 -0.168 0.000 1.933 84 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 84 A C 2.368 179.747 177.584 -0.342 0.000 1.175 84 A CA 1.575 53.483 52.037 -0.214 0.000 0.628 84 A CB -0.574 18.313 19.000 -0.187 0.000 0.814 84 A HN 0.302 nan 8.150 nan 0.000 0.444 85 A N 0.127 122.729 122.820 -0.364 0.000 1.865 85 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 85 A C 2.547 179.916 177.584 -0.360 0.000 1.191 85 A CA 2.316 54.044 52.037 -0.514 0.000 0.623 85 A CB -1.207 17.610 19.000 -0.305 0.000 0.826 85 A HN 1.151 nan 8.150 nan 0.000 0.444 86 A N -0.699 122.008 122.820 -0.189 0.000 1.917 86 A HA -0.292 4.027 4.320 -0.000 0.000 0.219 86 A C 2.123 179.634 177.584 -0.120 0.000 1.182 86 A CA 2.033 54.008 52.037 -0.103 0.000 0.633 86 A CB -0.662 18.297 19.000 -0.069 0.000 0.819 86 A HN 0.691 nan 8.150 nan 0.000 0.448 87 Q N -0.541 119.159 119.800 -0.168 0.000 2.083 87 Q HA 0.018 4.358 4.340 -0.000 0.000 0.198 87 Q C 2.088 177.974 176.000 -0.189 0.000 0.969 87 Q CA 1.236 56.949 55.803 -0.151 0.000 0.838 87 Q CB -0.288 28.363 28.738 -0.145 0.000 0.900 87 Q HN 0.673 nan 8.270 nan 0.000 0.436 88 L N 0.290 121.314 121.223 -0.331 0.000 2.046 88 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 88 L C 2.600 179.386 176.870 -0.141 0.000 1.077 88 L CA 1.271 55.883 54.840 -0.380 0.000 0.747 88 L CB -0.354 41.203 42.059 -0.836 0.000 0.896 88 L HN 0.186 nan 8.230 nan 0.000 0.432 89 R N 1.072 121.553 120.500 -0.031 0.000 2.082 89 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 89 R C 2.309 178.623 176.300 0.023 0.000 1.136 89 R CA 2.141 58.312 56.100 0.117 0.000 0.935 89 R CB -0.320 30.069 30.300 0.148 0.000 0.842 89 R HN 0.125 nan 8.270 nan 0.000 0.430 90 K N -1.085 119.306 120.400 -0.014 0.000 2.002 90 K HA -0.068 4.251 4.320 -0.000 0.000 0.209 90 K C 1.287 177.872 176.600 -0.025 0.000 1.048 90 K CA 1.893 58.169 56.287 -0.019 0.000 0.930 90 K CB -0.145 32.338 32.500 -0.029 0.000 0.714 90 K HN 0.324 nan 8.250 nan 0.000 0.438 91 A N -1.181 121.613 122.820 -0.044 0.000 2.508 91 A HA 0.358 4.678 4.320 -0.000 0.000 0.250 91 A C 1.119 178.674 177.584 -0.048 0.000 1.208 91 A CA 0.434 52.446 52.037 -0.042 0.000 0.960 91 A CB 0.398 19.370 19.000 -0.046 0.000 1.099 91 A HN 0.505 nan 8.150 nan 0.000 0.542 92 G N 0.652 109.414 108.800 -0.062 0.000 2.180 92 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 92 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 92 G C 0.132 174.972 174.900 -0.099 0.000 0.989 92 G CA 1.245 46.303 45.100 -0.070 0.000 0.692 92 G HN 1.296 nan 8.290 nan 0.000 0.526 93 K N -2.060 118.273 120.400 -0.112 0.000 2.579 93 K HA 0.648 4.968 4.320 -0.000 0.000 0.284 93 K C -0.716 175.819 176.600 -0.108 0.000 0.990 93 K CA -1.127 55.105 56.287 -0.092 0.000 0.880 93 K CB 1.414 33.894 32.500 -0.033 0.000 1.488 93 K HN 0.203 nan 8.250 nan 0.000 0.425 94 V N 2.090 121.956 119.914 -0.081 0.000 2.521 94 V HA 0.105 4.225 4.120 -0.000 0.000 0.286 94 V C 0.752 176.809 176.094 -0.062 0.000 1.034 94 V CA 0.620 62.870 62.300 -0.084 0.000 1.045 94 V CB 0.777 32.562 31.823 -0.064 0.000 0.974 94 V HN 0.986 nan 8.190 nan 0.000 0.480 95 T N 1.664 116.179 114.554 -0.065 0.000 3.331 95 T HA 0.308 4.658 4.350 -0.000 0.000 0.282 95 T C -0.124 174.552 174.700 -0.040 0.000 1.010 95 T CA -0.359 61.712 62.100 -0.047 0.000 0.928 95 T CB 0.063 68.904 68.868 -0.045 0.000 1.154 95 T HN 0.198 nan 8.240 nan 0.000 0.516 96 V N 1.988 121.877 119.914 -0.043 0.000 2.843 96 V HA 0.280 4.400 4.120 -0.000 0.000 0.305 96 V C 1.116 177.197 176.094 -0.021 0.000 1.065 96 V CA -0.649 61.631 62.300 -0.033 0.000 1.116 96 V CB 0.262 32.063 31.823 -0.037 0.000 0.968 96 V HN 0.544 nan 8.190 nan 0.000 0.487 97 R N 2.770 123.263 120.500 -0.012 0.000 2.523 97 R HA -0.054 4.286 4.340 -0.000 0.000 0.281 97 R C 1.090 177.388 176.300 -0.003 0.000 0.969 97 R CA 0.384 56.481 56.100 -0.005 0.000 1.093 97 R CB -0.075 30.226 30.300 0.001 0.000 0.917 97 R HN 0.683 nan 8.270 nan 0.000 0.408 98 D N 1.367 121.766 120.400 -0.002 0.000 2.218 98 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 98 D C 1.544 177.849 176.300 0.007 0.000 0.976 98 D CA 2.082 56.082 54.000 0.000 0.000 0.853 98 D CB 0.086 40.885 40.800 -0.001 0.000 0.939 98 D HN 0.754 nan 8.370 nan 0.000 0.481 99 T N -1.461 113.099 114.554 0.009 0.000 2.737 99 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 99 T C 2.073 176.786 174.700 0.021 0.000 1.038 99 T CA 1.676 63.785 62.100 0.015 0.000 1.144 99 T CB -0.729 68.147 68.868 0.014 0.000 0.866 99 T HN -0.078 nan 8.240 nan 0.000 0.434 100 T N 2.502 117.068 114.554 0.020 0.000 2.759 100 T HA 0.052 4.401 4.350 -0.000 0.000 0.269 100 T C 1.865 176.586 174.700 0.035 0.000 1.042 100 T CA 0.867 62.984 62.100 0.028 0.000 1.140 100 T CB -0.376 68.505 68.868 0.021 0.000 0.864 100 T HN 0.112 nan 8.240 nan 0.000 0.455 101 L N 1.008 122.243 121.223 0.022 0.000 2.056 101 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 101 L C 2.353 179.245 176.870 0.036 0.000 1.078 101 L CA 1.764 56.616 54.840 0.020 0.000 0.749 101 L CB -0.846 41.213 42.059 -0.000 0.000 0.901 101 L HN 0.297 nan 8.230 nan 0.000 0.433 102 K N -0.764 119.655 120.400 0.032 0.000 2.057 102 K HA -0.205 4.114 4.320 -0.000 0.000 0.207 102 K C 2.163 178.794 176.600 0.052 0.000 1.049 102 K CA 1.181 57.490 56.287 0.036 0.000 0.931 102 K CB -0.070 32.445 32.500 0.026 0.000 0.714 102 K HN 0.182 nan 8.250 nan 0.000 0.440 103 R N 1.061 121.593 120.500 0.054 0.000 2.066 103 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 103 R C 2.336 178.694 176.300 0.097 0.000 1.131 103 R CA 1.032 57.169 56.100 0.062 0.000 0.955 103 R CB -0.202 30.130 30.300 0.054 0.000 0.851 103 R HN 0.108 nan 8.270 nan 0.000 0.432 104 L N -0.420 120.883 121.223 0.133 0.000 2.012 104 L HA -0.130 4.209 4.340 -0.000 0.000 0.210 104 L C 2.575 179.647 176.870 0.338 0.000 1.073 104 L CA 1.514 56.510 54.840 0.260 0.000 0.748 104 L CB -0.901 41.285 42.059 0.211 0.000 0.891 104 L HN 0.447 nan 8.230 nan 0.000 0.431 105 G N -0.252 108.661 108.800 0.189 0.000 2.529 105 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 105 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 105 G C 1.726 176.721 174.900 0.158 0.000 1.177 105 G CA 1.100 46.297 45.100 0.161 0.000 0.773 105 G HN 0.500 nan 8.290 nan 0.000 0.573 106 A N -0.220 122.665 122.820 0.109 0.000 1.898 106 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 106 A C 2.555 180.181 177.584 0.071 0.000 1.181 106 A CA 2.483 54.564 52.037 0.074 0.000 0.620 106 A CB -0.917 18.112 19.000 0.050 0.000 0.819 106 A HN 0.329 nan 8.150 nan 0.000 0.442 107 T N -0.612 113.974 114.554 0.055 0.000 2.674 107 T HA -0.141 4.208 4.350 -0.000 0.000 0.265 107 T C 1.775 176.456 174.700 -0.031 0.000 1.039 107 T CA 2.026 64.120 62.100 -0.012 0.000 1.150 107 T CB -0.474 68.286 68.868 -0.180 0.000 0.864 107 T HN 0.725 nan 8.240 nan 0.000 0.427 108 H N 0.281 119.419 119.070 0.113 0.000 2.389 108 H HA 0.089 4.645 4.556 -0.000 0.000 0.299 108 H C 2.046 177.421 175.328 0.078 0.000 1.081 108 H CA 0.891 56.990 56.048 0.085 0.000 1.345 108 H CB -0.294 29.563 29.762 0.160 0.000 1.393 108 H HN 0.085 nan 8.280 nan 0.000 0.520 109 L N 1.019 122.345 121.223 0.173 0.000 2.093 109 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 109 L C 2.167 179.060 176.870 0.039 0.000 1.085 109 L CA 1.691 56.592 54.840 0.102 0.000 0.755 109 L CB -0.363 41.747 42.059 0.086 0.000 0.904 109 L HN 0.082 nan 8.230 nan 0.000 0.435 110 K N -1.370 119.044 120.400 0.025 0.000 2.057 110 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 110 K C 1.559 178.044 176.600 -0.192 0.000 1.049 110 K CA 1.673 57.910 56.287 -0.083 0.000 0.931 110 K CB -0.212 32.233 32.500 -0.092 0.000 0.714 110 K HN 0.385 nan 8.250 nan 0.000 0.440 111 Y N -0.030 120.181 120.300 -0.148 0.000 2.461 111 Y HA 0.168 4.717 4.550 -0.000 0.000 0.277 111 Y C 0.989 176.772 175.900 -0.195 0.000 1.182 111 Y CA 0.480 58.460 58.100 -0.201 0.000 1.276 111 Y CB 0.588 38.863 38.460 -0.308 0.000 1.087 111 Y HN 0.305 nan 8.280 nan 0.000 0.519 112 G N 0.769 109.551 108.800 -0.030 0.000 2.272 112 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 112 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 112 G C -0.357 174.466 174.900 -0.128 0.000 1.067 112 G CA 0.143 45.216 45.100 -0.046 0.000 0.902 112 G HN 0.118 nan 8.290 nan 0.000 0.500 113 V N 0.619 120.456 119.914 -0.127 0.000 2.427 113 V HA 0.627 4.747 4.120 -0.000 0.000 0.268 113 V C 1.311 177.429 176.094 0.039 0.000 1.046 113 V CA 0.463 62.615 62.300 -0.246 0.000 0.970 113 V CB 0.914 32.571 31.823 -0.277 0.000 1.001 113 V HN 0.735 nan 8.190 nan 0.000 0.476 114 G N 2.621 111.617 108.800 0.326 0.000 2.753 114 G HA2 0.357 4.317 3.960 -0.000 0.000 0.285 114 G HA3 0.357 4.317 3.960 -0.000 0.000 0.285 114 G C 0.308 175.402 174.900 0.324 0.000 1.344 114 G CA -0.357 44.925 45.100 0.303 0.000 1.050 114 G HN 0.554 nan 8.290 nan 0.000 0.532 115 D N -0.068 120.496 120.400 0.273 0.000 2.123 115 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 115 D C 2.682 179.090 176.300 0.180 0.000 0.992 115 D CA 1.641 55.802 54.000 0.267 0.000 0.833 115 D CB -0.437 40.452 40.800 0.148 0.000 0.954 115 D HN 0.363 nan 8.370 nan 0.000 0.455 116 A N 0.751 123.588 122.820 0.029 0.000 1.892 116 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 116 A C 1.909 179.422 177.584 -0.118 0.000 1.188 116 A CA 2.037 54.012 52.037 -0.103 0.000 0.631 116 A CB -1.143 17.703 19.000 -0.256 0.000 0.822 116 A HN 0.361 nan 8.150 nan 0.000 0.447 117 H N -1.802 117.282 119.070 0.023 0.000 2.321 117 H HA -0.069 4.486 4.556 -0.000 0.000 0.300 117 H C 1.799 177.147 175.328 0.034 0.000 1.087 117 H CA 1.981 58.013 56.048 -0.026 0.000 1.319 117 H CB -0.410 29.266 29.762 -0.143 0.000 1.379 117 H HN 0.552 nan 8.280 nan 0.000 0.501 118 F N 1.001 121.104 119.950 0.255 0.000 2.171 118 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 118 F C 2.300 178.273 175.800 0.289 0.000 1.090 118 F CA 1.172 59.336 58.000 0.273 0.000 1.293 118 F CB 0.017 39.128 39.000 0.186 0.000 1.013 118 F HN 0.221 nan 8.300 nan 0.000 0.486 119 E N -0.252 120.160 120.200 0.353 0.000 2.072 119 E HA -0.143 4.206 4.350 -0.000 0.000 0.190 119 E C 2.318 179.019 176.600 0.168 0.000 0.982 119 E CA 1.054 57.591 56.400 0.228 0.000 0.803 119 E CB -0.243 29.543 29.700 0.144 0.000 0.755 119 E HN 0.138 nan 8.360 nan 0.000 0.453 120 V N 0.915 120.907 119.914 0.129 0.000 2.287 120 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 120 V C 2.301 178.502 176.094 0.178 0.000 1.053 120 V CA 1.465 63.839 62.300 0.123 0.000 1.027 120 V CB -0.349 31.511 31.823 0.061 0.000 0.646 120 V HN 0.152 nan 8.190 nan 0.000 0.447 121 V N -0.125 119.898 119.914 0.182 0.000 2.407 121 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 121 V C 2.415 178.535 176.094 0.043 0.000 1.055 121 V CA 2.392 64.803 62.300 0.185 0.000 1.049 121 V CB -0.697 31.317 31.823 0.320 0.000 0.662 121 V HN 0.589 nan 8.190 nan 0.000 0.455 122 K N -0.330 120.001 120.400 -0.115 0.000 2.032 122 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 122 K C 2.156 178.666 176.600 -0.150 0.000 1.048 122 K CA 2.127 58.127 56.287 -0.478 0.000 0.927 122 K CB -0.340 31.946 32.500 -0.356 0.000 0.712 122 K HN 0.408 nan 8.250 nan 0.000 0.441 123 F N 1.091 120.985 119.950 -0.093 0.000 2.134 123 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 123 F C 1.970 177.758 175.800 -0.020 0.000 1.097 123 F CA 1.638 59.614 58.000 -0.040 0.000 1.264 123 F CB -0.419 38.570 39.000 -0.017 0.000 1.001 123 F HN 0.099 nan 8.300 nan 0.000 0.479 124 A N 0.387 123.209 122.820 0.003 0.000 1.968 124 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 124 A C 2.196 179.854 177.584 0.123 0.000 1.169 124 A CA 1.390 53.407 52.037 -0.033 0.000 0.638 124 A CB -1.153 17.844 19.000 -0.006 0.000 0.812 124 A HN 0.601 nan 8.150 nan 0.000 0.446 125 L N -0.560 120.740 121.223 0.128 0.000 2.017 125 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 125 L C 2.251 178.978 176.870 -0.238 0.000 1.073 125 L CA 1.561 56.344 54.840 -0.096 0.000 0.745 125 L CB -0.220 41.519 42.059 -0.532 0.000 0.894 125 L HN 0.378 nan 8.230 nan 0.000 0.432 126 L N -0.329 120.737 121.223 -0.261 0.000 2.109 126 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 126 L C 2.414 179.096 176.870 -0.313 0.000 1.086 126 L CA 1.383 56.099 54.840 -0.206 0.000 0.760 126 L CB -0.871 41.154 42.059 -0.057 0.000 0.910 126 L HN 0.468 nan 8.230 nan 0.000 0.437 127 D N -0.110 120.048 120.400 -0.403 0.000 2.084 127 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 127 D C 1.825 177.936 176.300 -0.316 0.000 0.990 127 D CA 1.989 55.720 54.000 -0.447 0.000 0.826 127 D CB 0.235 40.697 40.800 -0.564 0.000 0.971 127 D HN 0.218 nan 8.370 nan 0.000 0.453 128 T N 0.986 115.443 114.554 -0.162 0.000 2.720 128 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 128 T C 2.169 176.780 174.700 -0.148 0.000 1.037 128 T CA 1.128 63.185 62.100 -0.071 0.000 1.144 128 T CB -0.186 68.764 68.868 0.136 0.000 0.864 128 T HN 0.205 nan 8.240 nan 0.000 0.444 129 I N 0.632 121.085 120.570 -0.196 0.000 2.163 129 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 129 I C 2.585 178.524 176.117 -0.297 0.000 1.081 129 I CA 1.310 62.508 61.300 -0.171 0.000 1.353 129 I CB -0.327 37.564 38.000 -0.181 0.000 1.054 129 I HN 0.146 nan 8.210 nan 0.000 0.407 130 K N 0.815 120.745 120.400 -0.782 0.000 2.034 130 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 130 K C 2.131 178.405 176.600 -0.543 0.000 1.051 130 K CA 1.829 57.399 56.287 -1.195 0.000 0.931 130 K CB -0.048 31.476 32.500 -1.628 0.000 0.715 130 K HN 0.181 nan 8.250 nan 0.000 0.446 131 E N 0.484 120.454 120.200 -0.384 0.000 2.085 131 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 131 E C 1.921 178.435 176.600 -0.143 0.000 0.994 131 E CA 1.197 57.464 56.400 -0.223 0.000 0.801 131 E CB -0.020 29.579 29.700 -0.168 0.000 0.743 131 E HN 0.417 nan 8.360 nan 0.000 0.453 132 E N 0.353 120.479 120.200 -0.123 0.000 2.318 132 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 132 E C 1.144 177.725 176.600 -0.032 0.000 0.998 132 E CA 0.130 56.487 56.400 -0.071 0.000 0.859 132 E CB 0.134 29.794 29.700 -0.068 0.000 0.812 132 E HN 0.164 nan 8.360 nan 0.000 0.492 133 V N 0.101 120.011 119.914 -0.008 0.000 2.743 133 V HA 0.421 4.541 4.120 -0.000 0.000 0.301 133 V C -2.521 173.605 176.094 0.054 0.000 1.057 133 V CA -2.486 59.851 62.300 0.061 0.000 1.006 133 V CB 0.767 32.690 31.823 0.167 0.000 1.024 133 V HN -0.200 nan 8.190 nan 0.000 0.473 134 P HA 0.190 nan 4.420 nan 0.000 0.266 134 P C 0.817 178.173 177.300 0.093 0.000 1.195 134 P CA 0.574 63.709 63.100 0.059 0.000 0.768 134 P CB 0.701 32.434 31.700 0.056 0.000 0.838 135 A N 3.204 126.067 122.820 0.072 0.000 1.997 135 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 135 A C 1.488 179.159 177.584 0.144 0.000 1.172 135 A CA 2.323 54.420 52.037 0.100 0.000 0.645 135 A CB -1.220 17.817 19.000 0.061 0.000 0.813 135 A HN 0.695 nan 8.150 nan 0.000 0.454 136 D N -2.046 118.419 120.400 0.108 0.000 2.350 136 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 136 D C 1.541 177.903 176.300 0.103 0.000 1.031 136 D CA 0.553 54.610 54.000 0.096 0.000 0.861 136 D CB -0.340 40.497 40.800 0.061 0.000 0.926 136 D HN 0.472 nan 8.370 nan 0.000 0.520 137 M N -0.678 119.004 119.600 0.137 0.000 2.388 137 M HA 0.074 4.554 4.480 -0.000 0.000 0.265 137 M C 0.357 176.778 176.300 0.201 0.000 1.088 137 M CA 0.259 55.648 55.300 0.148 0.000 1.134 137 M CB 0.363 33.060 32.600 0.162 0.000 1.384 137 M HN 0.164 nan 8.290 nan 0.000 0.447 138 W N 2.372 123.702 121.300 0.049 0.000 2.202 138 W HA 0.360 5.020 4.660 -0.000 0.000 0.332 138 W C -0.741 175.806 176.519 0.046 0.000 1.263 138 W CA 0.454 57.832 57.345 0.054 0.000 1.223 138 W CB 0.877 30.360 29.460 0.038 0.000 1.128 138 W HN 0.258 nan 8.180 nan 0.000 0.573 139 S N 3.580 118.760 115.700 -0.866 0.000 2.595 139 S HA 0.337 4.807 4.470 -0.000 0.000 0.270 139 S C -2.427 171.683 174.600 -0.817 0.000 1.145 139 S CA -1.151 56.694 58.200 -0.592 0.000 0.825 139 S CB 2.083 65.122 63.200 -0.269 0.000 1.107 139 S HN 0.234 nan 8.310 nan 0.000 0.461 140 P HA -0.046 nan 4.420 nan 0.000 0.218 140 P C 1.513 178.669 177.300 -0.240 0.000 1.146 140 P CA 2.163 65.115 63.100 -0.247 0.000 0.813 140 P CB -0.227 31.413 31.700 -0.100 0.000 0.778 141 A N -1.042 121.633 122.820 -0.242 0.000 1.898 141 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 141 A C 2.280 179.738 177.584 -0.210 0.000 1.181 141 A CA 1.662 53.586 52.037 -0.187 0.000 0.620 141 A CB -1.364 17.541 19.000 -0.159 0.000 0.819 141 A HN 0.133 nan 8.150 nan 0.000 0.442 142 M N -0.625 118.783 119.600 -0.320 0.000 2.086 142 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 142 M C 2.191 178.400 176.300 -0.151 0.000 1.067 142 M CA 2.211 57.365 55.300 -0.245 0.000 1.116 142 M CB -0.184 32.210 32.600 -0.343 0.000 1.348 142 M HN 0.424 nan 8.290 nan 0.000 0.407 143 K N -0.572 119.554 120.400 -0.458 0.000 2.032 143 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 143 K C 1.798 178.452 176.600 0.089 0.000 1.048 143 K CA 2.003 58.222 56.287 -0.113 0.000 0.927 143 K CB -0.080 32.361 32.500 -0.099 0.000 0.712 143 K HN 0.323 nan 8.250 nan 0.000 0.441 144 S N 0.241 115.950 115.700 0.016 0.000 2.406 144 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 144 S C 1.873 176.545 174.600 0.119 0.000 1.020 144 S CA 0.916 59.157 58.200 0.068 0.000 0.965 144 S CB -0.067 63.144 63.200 0.017 0.000 0.798 144 S HN 0.488 nan 8.310 nan 0.000 0.488 145 A N 0.802 123.665 122.820 0.070 0.000 1.858 145 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 145 A C 1.807 179.516 177.584 0.209 0.000 1.190 145 A CA 1.231 53.324 52.037 0.093 0.000 0.617 145 A CB -1.132 17.811 19.000 -0.094 0.000 0.827 145 A HN 0.650 nan 8.150 nan 0.000 0.443 146 W N 0.580 121.957 121.300 0.129 0.000 2.342 146 W HA -0.144 4.516 4.660 0.000 0.000 0.297 146 W C 2.838 179.428 176.519 0.119 0.000 1.213 146 W CA 1.636 59.047 57.345 0.110 0.000 1.251 146 W CB -0.254 29.256 29.460 0.085 0.000 1.136 146 W HN 0.284 nan 8.180 nan 0.000 0.526 147 S N -0.357 115.550 115.700 0.346 0.000 2.368 147 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 147 S C 1.620 176.385 174.600 0.275 0.000 1.029 147 S CA 1.123 59.486 58.200 0.272 0.000 0.988 147 S CB -0.362 62.959 63.200 0.202 0.000 0.838 147 S HN 0.249 nan 8.310 nan 0.000 0.462 148 E N 1.461 121.819 120.200 0.263 0.000 2.038 148 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 148 E C 2.425 179.164 176.600 0.232 0.000 1.000 148 E CA 1.242 57.811 56.400 0.283 0.000 0.803 148 E CB -0.392 29.504 29.700 0.327 0.000 0.750 148 E HN 0.459 nan 8.360 nan 0.000 0.448 149 A N 0.646 123.509 122.820 0.072 0.000 1.883 149 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 149 A C 2.124 179.731 177.584 0.039 0.000 1.186 149 A CA 1.770 53.750 52.037 -0.095 0.000 0.624 149 A CB -0.982 17.914 19.000 -0.174 0.000 0.822 149 A HN 0.409 nan 8.150 nan 0.000 0.444 150 Y N 0.864 121.185 120.300 0.035 0.000 2.145 150 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 150 Y C 1.960 177.854 175.900 -0.009 0.000 1.145 150 Y CA 2.119 60.231 58.100 0.020 0.000 1.148 150 Y CB -0.218 38.279 38.460 0.061 0.000 0.981 150 Y HN 0.350 nan 8.280 nan 0.000 0.507 151 D N -1.034 119.456 120.400 0.151 0.000 2.117 151 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 151 D C 1.896 178.100 176.300 -0.161 0.000 0.987 151 D CA 1.851 55.854 54.000 0.005 0.000 0.829 151 D CB -0.390 40.445 40.800 0.058 0.000 0.961 151 D HN 0.498 nan 8.370 nan 0.000 0.460 152 H N -0.578 118.416 119.070 -0.127 0.000 2.389 152 H HA -0.000 4.555 4.556 -0.000 0.000 0.299 152 H C 1.811 177.015 175.328 -0.206 0.000 1.081 152 H CA 0.676 56.632 56.048 -0.153 0.000 1.345 152 H CB -0.070 29.601 29.762 -0.151 0.000 1.393 152 H HN 0.030 nan 8.280 nan 0.000 0.520 153 L N -0.025 121.112 121.223 -0.143 0.000 2.027 153 L HA -0.115 4.224 4.340 -0.000 0.000 0.206 153 L C 2.089 178.747 176.870 -0.354 0.000 1.074 153 L CA 1.218 55.919 54.840 -0.232 0.000 0.745 153 L CB -0.689 41.216 42.059 -0.257 0.000 0.898 153 L HN 0.092 nan 8.230 nan 0.000 0.433 154 V N 0.332 119.926 119.914 -0.532 0.000 2.332 154 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 154 V C 2.829 178.607 176.094 -0.526 0.000 1.055 154 V CA 1.719 63.587 62.300 -0.719 0.000 1.038 154 V CB -1.367 29.933 31.823 -0.873 0.000 0.651 154 V HN 0.634 nan 8.190 nan 0.000 0.450 155 A N -0.200 122.406 122.820 -0.358 0.000 1.902 155 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 155 A C 2.413 179.879 177.584 -0.198 0.000 1.181 155 A CA 2.106 53.988 52.037 -0.259 0.000 0.623 155 A CB -0.727 18.132 19.000 -0.235 0.000 0.818 155 A HN 0.583 nan 8.150 nan 0.000 0.443 156 A N -0.151 122.563 122.820 -0.177 0.000 1.898 156 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 156 A C 2.104 179.620 177.584 -0.115 0.000 1.181 156 A CA 1.416 53.381 52.037 -0.120 0.000 0.620 156 A CB -0.577 18.365 19.000 -0.098 0.000 0.819 156 A HN 0.486 nan 8.150 nan 0.000 0.442 157 I N -0.538 119.933 120.570 -0.165 0.000 2.264 157 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 157 I C 2.451 178.520 176.117 -0.081 0.000 1.111 157 I CA 1.497 62.725 61.300 -0.119 0.000 1.382 157 I CB -0.201 37.685 38.000 -0.190 0.000 1.060 157 I HN 0.291 nan 8.210 nan 0.000 0.418 158 K N 0.125 120.437 120.400 -0.146 0.000 2.155 158 K HA -0.207 4.113 4.320 -0.000 0.000 0.203 158 K C 2.102 178.679 176.600 -0.038 0.000 1.052 158 K CA 0.938 57.177 56.287 -0.081 0.000 0.948 158 K CB -0.085 32.334 32.500 -0.136 0.000 0.728 158 K HN 0.289 nan 8.250 nan 0.000 0.448 159 Q N 1.010 120.777 119.800 -0.054 0.000 2.135 159 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 159 Q C 1.131 177.125 176.000 -0.010 0.000 0.981 159 Q CA 1.437 57.221 55.803 -0.032 0.000 0.856 159 Q CB 0.279 28.993 28.738 -0.040 0.000 0.902 159 Q HN 0.135 nan 8.270 nan 0.000 0.425 160 E N -0.670 119.529 120.200 -0.002 0.000 2.489 160 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 160 E C 0.861 177.485 176.600 0.039 0.000 1.057 160 E CA 0.379 56.790 56.400 0.018 0.000 0.866 160 E CB 0.202 29.917 29.700 0.025 0.000 0.916 160 E HN 0.535 nan 8.360 nan 0.000 0.500 161 M N -0.229 119.397 119.600 0.044 0.000 2.428 161 M HA 0.128 4.608 4.480 -0.000 0.000 0.239 161 M C 0.206 176.535 176.300 0.049 0.000 1.121 161 M CA 0.427 55.768 55.300 0.067 0.000 1.019 161 M CB 0.533 33.197 32.600 0.105 0.000 1.485 161 M HN -0.241 nan 8.290 nan 0.000 0.484 162 K N -0.028 120.390 120.400 0.031 0.000 2.512 162 K HA 0.471 4.791 4.320 -0.000 0.000 0.263 162 K C -2.652 173.957 176.600 0.015 0.000 0.966 162 K CA -1.718 54.583 56.287 0.023 0.000 0.851 162 K CB 1.916 34.427 32.500 0.018 0.000 1.395 162 K HN -0.257 nan 8.250 nan 0.000 0.440 163 P HA -0.040 nan 4.420 nan 0.000 0.264 163 P C -1.108 176.195 177.300 0.005 0.000 1.183 163 P CA 0.043 63.148 63.100 0.008 0.000 0.763 163 P CB 0.386 32.090 31.700 0.007 0.000 0.807 164 A N 3.187 126.009 122.820 0.004 0.000 2.355 164 A HA -0.191 4.129 4.320 -0.000 0.000 0.309 164 A C 0.567 178.151 177.584 -0.000 0.000 0.864 164 A CA 0.498 52.535 52.037 0.001 0.000 1.274 164 A CB -0.773 18.227 19.000 0.001 0.000 0.690 164 A HN 0.559 nan 8.150 nan 0.000 0.335 165 E N 0.000 120.198 120.200 -0.003 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 165 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440