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 2hyb_1_K DATA FIRST_RESID 3205 DATA SEQUENCE VKKFMYLNRK APYGTIYAWE ALEVVLIGAA FDQDVCVLFL DDGVYQLTRG DATA SEQUENCE QDTKGIGMKN FSPTYRTLGD YEVRRIYVDR DSLEARGLTQ DDLVEIAFED DATA SEQUENCE METEEEFDNI VEVIDSARVS ELMNESDAVF SF 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 3205 V HA 0.000 nan 4.120 nan 0.000 0.244 3205 V C 0.000 176.031 176.094 -0.105 0.000 1.182 3205 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 3205 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 3206 K N 1.687 121.971 120.400 -0.193 0.000 2.202 3206 K HA 0.475 4.795 4.320 0.000 0.000 0.264 3206 K C -0.452 175.943 176.600 -0.342 0.000 1.010 3206 K CA -0.324 55.801 56.287 -0.270 0.000 0.940 3206 K CB 0.964 33.238 32.500 -0.376 0.000 0.983 3206 K HN 0.203 nan 8.250 nan 0.000 0.475 3207 K N 3.152 123.452 120.400 -0.167 0.000 2.263 3207 K HA 0.256 4.576 4.320 0.000 0.000 0.272 3207 K C -1.475 175.221 176.600 0.161 0.000 1.033 3207 K CA -0.047 56.216 56.287 -0.039 0.000 0.884 3207 K CB 0.268 32.782 32.500 0.023 0.000 1.107 3207 K HN 0.385 nan 8.250 nan 0.000 0.460 3208 F N 4.607 124.592 119.950 0.058 0.000 2.469 3208 F HA 0.428 4.955 4.527 0.000 0.000 0.332 3208 F C 0.190 176.008 175.800 0.030 0.000 1.103 3208 F CA -1.336 56.682 58.000 0.031 0.000 0.979 3208 F CB 1.883 40.959 39.000 0.127 0.000 1.137 3208 F HN 0.236 nan 8.300 nan 0.000 0.463 3209 M N 4.593 124.267 119.600 0.123 0.000 2.243 3209 M HA 0.399 4.879 4.480 0.000 0.000 0.324 3209 M C -1.954 174.341 176.300 -0.008 0.000 1.031 3209 M CA -0.627 54.731 55.300 0.097 0.000 0.949 3209 M CB 1.252 33.893 32.600 0.068 0.000 1.615 3209 M HN 0.528 nan 8.290 nan 0.000 0.430 3210 Y N 5.248 125.679 120.300 0.218 0.000 2.595 3210 Y HA 0.336 4.886 4.550 0.000 0.000 0.336 3210 Y C -0.519 175.448 175.900 0.111 0.000 0.996 3210 Y CA -0.612 57.624 58.100 0.228 0.000 1.260 3210 Y CB 0.746 39.280 38.460 0.122 0.000 1.108 3210 Y HN 0.561 nan 8.280 nan 0.000 0.509 3211 L N 5.518 126.876 121.223 0.226 0.000 2.385 3211 L HA 0.302 4.642 4.340 0.000 0.000 0.281 3211 L C -0.727 176.231 176.870 0.146 0.000 1.106 3211 L CA 0.024 54.932 54.840 0.112 0.000 0.856 3211 L CB -0.131 41.958 42.059 0.050 0.000 1.186 3211 L HN 0.469 nan 8.230 nan 0.000 0.453 3212 N N 5.793 124.480 118.700 -0.021 0.000 2.446 3212 N HA 0.383 5.123 4.740 0.000 0.000 0.265 3212 N C 0.000 175.530 175.510 0.033 0.000 0.975 3212 N CA -0.358 52.681 53.050 -0.018 0.000 0.928 3212 N CB 1.602 39.928 38.487 -0.269 0.000 1.160 3212 N HN 0.582 nan 8.380 nan 0.000 0.495 3213 R N 0.813 121.364 120.500 0.086 0.000 2.549 3213 R HA 0.211 4.551 4.340 0.000 0.000 0.344 3213 R C -0.300 176.066 176.300 0.110 0.000 0.979 3213 R CA -0.042 56.108 56.100 0.084 0.000 1.140 3213 R CB 0.927 31.254 30.300 0.046 0.000 1.377 3213 R HN 0.280 nan 8.270 nan 0.000 0.541 3214 K N 0.692 121.179 120.400 0.146 0.000 2.259 3214 K HA 0.579 4.899 4.320 0.000 0.000 0.249 3214 K C -0.441 176.303 176.600 0.241 0.000 0.942 3214 K CA -0.643 55.749 56.287 0.174 0.000 0.816 3214 K CB 2.155 34.751 32.500 0.159 0.000 1.155 3214 K HN -0.028 nan 8.250 nan 0.000 0.428 3215 A N 2.923 125.896 122.820 0.254 0.000 2.429 3215 A HA 0.292 4.612 4.320 0.000 0.000 0.242 3215 A C -2.067 175.673 177.584 0.260 0.000 1.088 3215 A CA -0.672 51.533 52.037 0.281 0.000 0.784 3215 A CB -0.453 18.687 19.000 0.233 0.000 1.038 3215 A HN 0.502 nan 8.150 nan 0.000 0.501 3216 P HA 0.453 nan 4.420 nan 0.000 0.283 3216 P C -0.429 176.995 177.300 0.207 0.000 1.271 3216 P CA -0.102 63.118 63.100 0.200 0.000 0.841 3216 P CB 0.778 32.570 31.700 0.152 0.000 1.122 3217 Y N -0.444 120.040 120.300 0.307 0.000 2.760 3217 Y HA -0.356 4.194 4.550 0.000 0.000 0.484 3217 Y C 2.248 178.220 175.900 0.118 0.000 1.172 3217 Y CA 1.991 60.207 58.100 0.194 0.000 2.808 3217 Y CB -2.615 35.935 38.460 0.151 0.000 0.948 3217 Y HN 0.481 nan 8.280 nan 0.000 0.551 3218 G N -0.212 108.736 108.800 0.246 0.000 2.469 3218 G HA2 0.056 4.016 3.960 0.000 0.000 0.220 3218 G HA3 0.056 4.016 3.960 0.000 0.000 0.220 3218 G C 0.698 175.680 174.900 0.137 0.000 1.136 3218 G CA 1.839 47.039 45.100 0.168 0.000 0.759 3218 G HN 0.683 nan 8.290 nan 0.000 0.562 3219 T N -3.528 111.112 114.554 0.144 0.000 2.864 3219 T HA 0.568 4.918 4.350 0.000 0.000 0.289 3219 T C 0.803 175.496 174.700 -0.011 0.000 1.082 3219 T CA -0.746 61.404 62.100 0.085 0.000 1.009 3219 T CB 2.015 71.056 68.868 0.289 0.000 1.234 3219 T HN -0.085 nan 8.240 nan 0.000 0.526 3220 I N -0.386 120.057 120.570 -0.211 0.000 3.883 3220 I HA 0.145 4.315 4.170 0.000 0.000 0.326 3220 I C 1.040 177.047 176.117 -0.182 0.000 1.283 3220 I CA -0.380 60.799 61.300 -0.202 0.000 1.161 3220 I CB -0.083 37.785 38.000 -0.220 0.000 1.012 3220 I HN 0.719 nan 8.210 nan 0.000 0.421 3221 Y N 0.993 121.303 120.300 0.017 0.000 2.151 3221 Y HA -0.316 4.235 4.550 0.000 0.000 0.284 3221 Y C 2.689 178.562 175.900 -0.045 0.000 1.166 3221 Y CA 1.584 59.699 58.100 0.024 0.000 1.163 3221 Y CB -0.804 37.727 38.460 0.119 0.000 0.974 3221 Y HN 0.279 nan 8.280 nan 0.000 0.511 3222 A N 0.502 123.440 122.820 0.197 0.000 1.851 3222 A HA -0.254 4.066 4.320 0.000 0.000 0.216 3222 A C 2.148 179.810 177.584 0.131 0.000 1.195 3222 A CA 1.595 53.771 52.037 0.232 0.000 0.622 3222 A CB -1.553 17.706 19.000 0.433 0.000 0.831 3222 A HN 0.797 nan 8.150 nan 0.000 0.444 3223 W N 0.797 121.861 121.300 -0.394 0.000 2.311 3223 W HA -0.226 4.434 4.660 0.000 0.000 0.326 3223 W C 1.941 178.189 176.519 -0.452 0.000 1.239 3223 W CA 1.736 58.616 57.345 -0.774 0.000 1.258 3223 W CB -0.175 28.512 29.460 -1.287 0.000 1.165 3223 W HN 0.496 nan 8.180 nan 0.000 0.466 3224 E N 0.179 120.060 120.200 -0.531 0.000 2.265 3224 E HA -0.167 4.183 4.350 0.000 0.000 0.196 3224 E C 2.193 178.455 176.600 -0.563 0.000 0.996 3224 E CA 0.851 56.872 56.400 -0.633 0.000 0.832 3224 E CB -0.269 29.200 29.700 -0.385 0.000 0.756 3224 E HN 0.341 nan 8.360 nan 0.000 0.491 3225 A N 1.259 123.727 122.820 -0.586 0.000 1.897 3225 A HA -0.112 4.208 4.320 0.000 0.000 0.215 3225 A C 2.123 179.285 177.584 -0.703 0.000 1.181 3225 A CA 0.628 52.050 52.037 -1.024 0.000 0.620 3225 A CB -0.372 17.899 19.000 -1.214 0.000 0.821 3225 A HN 0.216 nan 8.150 nan 0.000 0.443 3226 L N 0.122 121.062 121.223 -0.471 0.000 2.191 3226 L HA -0.128 4.212 4.340 0.000 0.000 0.212 3226 L C 2.063 178.629 176.870 -0.507 0.000 1.103 3226 L CA 1.920 56.522 54.840 -0.396 0.000 0.769 3226 L CB -0.517 41.407 42.059 -0.225 0.000 0.908 3226 L HN 0.388 nan 8.230 nan 0.000 0.438 3227 E N -0.679 119.135 120.200 -0.643 0.000 2.106 3227 E HA -0.142 4.208 4.350 0.000 0.000 0.192 3227 E C 2.248 178.580 176.600 -0.446 0.000 0.984 3227 E CA 1.496 57.530 56.400 -0.610 0.000 0.806 3227 E CB -0.360 28.916 29.700 -0.708 0.000 0.750 3227 E HN 0.450 nan 8.360 nan 0.000 0.458 3228 V N 1.305 120.952 119.914 -0.445 0.000 2.295 3228 V HA -0.203 3.917 4.120 0.000 0.000 0.246 3228 V C 2.622 178.439 176.094 -0.462 0.000 1.049 3228 V CA 1.263 63.344 62.300 -0.364 0.000 1.024 3228 V CB -0.631 31.029 31.823 -0.271 0.000 0.648 3228 V HN 0.049 nan 8.190 nan 0.000 0.447 3229 V N 0.091 119.580 119.914 -0.708 0.000 2.392 3229 V HA -0.268 3.852 4.120 0.000 0.000 0.249 3229 V C 2.296 178.144 176.094 -0.411 0.000 1.059 3229 V CA 1.980 63.810 62.300 -0.783 0.000 1.051 3229 V CB -0.618 30.740 31.823 -0.775 0.000 0.658 3229 V HN 0.459 nan 8.190 nan 0.000 0.455 3230 L N -0.913 120.049 121.223 -0.435 0.000 2.056 3230 L HA -0.115 4.225 4.340 0.000 0.000 0.207 3230 L C 2.419 179.211 176.870 -0.129 0.000 1.078 3230 L CA 1.113 55.669 54.840 -0.474 0.000 0.749 3230 L CB -0.537 41.123 42.059 -0.666 0.000 0.901 3230 L HN 0.237 nan 8.230 nan 0.000 0.433 3231 I N 0.459 120.969 120.570 -0.101 0.000 2.394 3231 I HA -0.128 4.042 4.170 0.000 0.000 0.251 3231 I C 2.557 178.806 176.117 0.221 0.000 1.136 3231 I CA 1.519 62.855 61.300 0.059 0.000 1.425 3231 I CB -1.620 36.391 38.000 0.019 0.000 1.079 3231 I HN 0.231 nan 8.210 nan 0.000 0.425 3232 G N 0.448 109.322 108.800 0.123 0.000 2.421 3232 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 3232 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 3232 G C 1.878 177.006 174.900 0.381 0.000 1.143 3232 G CA 0.705 45.962 45.100 0.262 0.000 0.784 3232 G HN 0.441 nan 8.290 nan 0.000 0.541 3233 A N 1.463 124.425 122.820 0.237 0.000 1.958 3233 A HA 0.059 4.379 4.320 0.000 0.000 0.221 3233 A C 2.743 180.472 177.584 0.243 0.000 1.178 3233 A CA 2.408 54.593 52.037 0.246 0.000 0.642 3233 A CB -0.787 18.380 19.000 0.280 0.000 0.816 3233 A HN 0.875 nan 8.150 nan 0.000 0.453 3234 A N -1.857 121.096 122.820 0.222 0.000 2.125 3234 A HA 0.110 4.430 4.320 0.000 0.000 0.219 3234 A C 1.501 179.051 177.584 -0.057 0.000 1.156 3234 A CA 1.062 53.124 52.037 0.042 0.000 0.671 3234 A CB -0.670 18.282 19.000 -0.080 0.000 0.794 3234 A HN 0.484 nan 8.150 nan 0.000 0.459 3235 F N 1.245 121.252 119.950 0.094 0.000 2.773 3235 F HA 0.077 4.604 4.527 0.000 0.000 0.304 3235 F C 0.523 176.361 175.800 0.064 0.000 1.129 3235 F CA -0.048 58.004 58.000 0.087 0.000 1.378 3235 F CB -0.182 38.893 39.000 0.124 0.000 1.095 3235 F HN 0.468 nan 8.300 nan 0.000 0.565 3236 D N 0.342 120.864 120.400 0.202 0.000 2.894 3236 D HA -0.234 4.406 4.640 0.000 0.000 0.216 3236 D C -0.415 175.939 176.300 0.091 0.000 1.245 3236 D CA 0.287 54.365 54.000 0.131 0.000 0.728 3236 D CB -0.711 40.138 40.800 0.081 0.000 0.924 3236 D HN 0.265 nan 8.370 nan 0.000 0.395 3237 Q N 0.302 120.149 119.800 0.079 0.000 2.240 3237 Q HA 0.283 4.623 4.340 0.000 0.000 0.260 3237 Q C 0.011 175.999 176.000 -0.020 0.000 1.018 3237 Q CA -0.687 55.078 55.803 -0.064 0.000 0.898 3237 Q CB 1.084 29.645 28.738 -0.295 0.000 1.301 3237 Q HN 0.257 nan 8.270 nan 0.000 0.469 3238 D N 1.438 121.798 120.400 -0.067 0.000 2.416 3238 D HA 0.148 4.788 4.640 0.000 0.000 0.240 3238 D C -0.920 175.422 176.300 0.070 0.000 1.250 3238 D CA 0.054 54.058 54.000 0.007 0.000 0.967 3238 D CB 0.117 40.914 40.800 -0.005 0.000 1.059 3238 D HN 0.068 nan 8.370 nan 0.000 0.512 3239 V N 3.632 123.633 119.914 0.144 0.000 2.539 3239 V HA 0.360 4.480 4.120 0.000 0.000 0.292 3239 V C 0.495 176.727 176.094 0.229 0.000 1.045 3239 V CA -0.734 61.724 62.300 0.263 0.000 0.945 3239 V CB 1.441 33.473 31.823 0.349 0.000 0.993 3239 V HN 0.790 nan 8.190 nan 0.000 0.464 3240 C N 4.602 124.081 119.300 0.298 0.000 2.797 3240 C HA 0.886 5.346 4.460 0.000 0.000 0.306 3240 C C -0.890 174.289 174.990 0.315 0.000 1.207 3240 C CA -0.533 58.635 59.018 0.250 0.000 1.507 3240 C CB 1.045 28.979 27.740 0.323 0.000 2.028 3240 C HN 0.606 nan 8.230 nan 0.000 0.475 3241 V N 4.247 124.296 119.914 0.224 0.000 2.448 3241 V HA 0.644 4.764 4.120 0.000 0.000 0.295 3241 V C -0.385 175.799 176.094 0.150 0.000 1.025 3241 V CA -0.279 62.132 62.300 0.184 0.000 0.859 3241 V CB 1.252 33.159 31.823 0.140 0.000 0.988 3241 V HN 0.934 nan 8.190 nan 0.000 0.431 3242 L N 5.492 126.747 121.223 0.053 0.000 2.346 3242 L HA 0.750 5.090 4.340 0.000 0.000 0.276 3242 L C -1.330 175.450 176.870 -0.151 0.000 1.006 3242 L CA -0.003 54.911 54.840 0.124 0.000 0.817 3242 L CB 1.484 43.646 42.059 0.171 0.000 1.272 3242 L HN 0.433 nan 8.230 nan 0.000 0.421 3243 F N 6.234 126.254 119.950 0.116 0.000 2.402 3243 F HA 0.658 5.185 4.527 0.000 0.000 0.355 3243 F C -0.375 175.453 175.800 0.046 0.000 1.123 3243 F CA -0.534 57.508 58.000 0.069 0.000 1.021 3243 F CB 1.670 40.680 39.000 0.018 0.000 1.160 3243 F HN 0.392 nan 8.300 nan 0.000 0.451 3244 L N 3.556 124.864 121.223 0.141 0.000 2.388 3244 L HA 0.632 4.972 4.340 0.000 0.000 0.264 3244 L C -0.118 176.789 176.870 0.062 0.000 0.998 3244 L CA -0.222 54.668 54.840 0.084 0.000 0.817 3244 L CB 1.239 43.329 42.059 0.051 0.000 1.338 3244 L HN 0.707 nan 8.230 nan 0.000 0.414 3245 D N 1.321 121.738 120.400 0.028 0.000 3.528 3245 D HA -0.277 4.363 4.640 0.000 0.000 0.163 3245 D C 0.218 176.517 176.300 -0.001 0.000 1.069 3245 D CA 1.560 55.567 54.000 0.012 0.000 1.082 3245 D CB -0.292 40.526 40.800 0.031 0.000 0.538 3245 D HN 0.774 nan 8.370 nan 0.000 0.579 3246 D N 0.752 121.188 120.400 0.059 0.000 2.378 3246 D HA 0.029 4.669 4.640 0.000 0.000 0.222 3246 D C 1.931 178.330 176.300 0.166 0.000 0.980 3246 D CA 1.263 55.340 54.000 0.129 0.000 0.907 3246 D CB -0.670 40.279 40.800 0.248 0.000 0.899 3246 D HN 0.470 nan 8.370 nan 0.000 0.527 3247 G N 1.077 109.969 108.800 0.153 0.000 2.462 3247 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 3247 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 3247 G C 1.869 176.960 174.900 0.317 0.000 1.121 3247 G CA 1.194 46.445 45.100 0.251 0.000 0.758 3247 G HN 0.374 nan 8.290 nan 0.000 0.559 3248 V N -2.054 117.932 119.914 0.120 0.000 2.469 3248 V HA -0.186 3.934 4.120 0.000 0.000 0.251 3248 V C 2.269 178.319 176.094 -0.074 0.000 1.064 3248 V CA 1.576 63.861 62.300 -0.024 0.000 1.066 3248 V CB -1.133 30.603 31.823 -0.145 0.000 0.667 3248 V HN 0.475 nan 8.190 nan 0.000 0.461 3249 Y N 0.750 121.070 120.300 0.033 0.000 2.569 3249 Y HA -0.149 4.401 4.550 0.000 0.000 0.293 3249 Y C 2.831 178.717 175.900 -0.023 0.000 1.144 3249 Y CA 1.436 59.542 58.100 0.011 0.000 1.321 3249 Y CB -0.217 38.280 38.460 0.061 0.000 0.982 3249 Y HN 0.362 nan 8.280 nan 0.000 0.558 3250 Q N -0.250 119.619 119.800 0.115 0.000 2.297 3250 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 3250 Q C 1.360 177.057 176.000 -0.505 0.000 0.962 3250 Q CA 0.765 56.548 55.803 -0.034 0.000 0.879 3250 Q CB 0.100 28.955 28.738 0.195 0.000 0.947 3250 Q HN 0.546 nan 8.270 nan 0.000 0.462 3251 L N 1.052 121.957 121.223 -0.530 0.000 2.700 3251 L HA 0.138 4.478 4.340 0.000 0.000 0.234 3251 L C 0.701 177.399 176.870 -0.288 0.000 1.156 3251 L CA -0.372 54.103 54.840 -0.609 0.000 0.946 3251 L CB -0.038 41.570 42.059 -0.752 0.000 1.216 3251 L HN 0.151 nan 8.230 nan 0.000 0.493 3252 T N -0.691 113.778 114.554 -0.140 0.000 2.855 3252 T HA 0.194 4.545 4.350 0.000 0.000 0.314 3252 T C 0.376 175.039 174.700 -0.062 0.000 1.077 3252 T CA -0.566 61.505 62.100 -0.047 0.000 1.095 3252 T CB 0.854 69.753 68.868 0.051 0.000 0.987 3252 T HN 0.384 nan 8.240 nan 0.000 0.546 3253 R N 0.454 120.929 120.500 -0.041 0.000 2.604 3253 R HA 0.613 4.954 4.340 0.000 0.000 0.287 3253 R C 0.693 176.976 176.300 -0.028 0.000 0.970 3253 R CA -0.565 55.513 56.100 -0.037 0.000 0.946 3253 R CB 0.805 31.085 30.300 -0.034 0.000 1.127 3253 R HN 1.226 nan 8.270 nan 0.000 0.473 3254 G N 1.134 109.916 108.800 -0.030 0.000 2.142 3254 G HA2 -0.267 3.693 3.960 0.000 0.000 0.225 3254 G HA3 -0.267 3.693 3.960 0.000 0.000 0.225 3254 G C -0.272 174.601 174.900 -0.045 0.000 1.015 3254 G CA -0.132 44.948 45.100 -0.032 0.000 0.716 3254 G HN 0.655 nan 8.290 nan 0.000 0.508 3255 Q N 0.047 119.817 119.800 -0.051 0.000 2.337 3255 Q HA 0.419 4.759 4.340 0.000 0.000 0.270 3255 Q C -0.575 175.366 176.000 -0.097 0.000 1.002 3255 Q CA 0.281 56.037 55.803 -0.077 0.000 0.888 3255 Q CB 0.965 29.668 28.738 -0.058 0.000 1.222 3255 Q HN 0.261 nan 8.270 nan 0.000 0.400 3256 D N 1.240 121.562 120.400 -0.130 0.000 2.358 3256 D HA 0.077 4.718 4.640 0.000 0.000 0.253 3256 D C 0.113 176.311 176.300 -0.169 0.000 1.288 3256 D CA -0.415 53.514 54.000 -0.120 0.000 0.950 3256 D CB 0.864 41.612 40.800 -0.086 0.000 1.197 3256 D HN 0.531 nan 8.370 nan 0.000 0.550 3257 T N 0.272 114.708 114.554 -0.196 0.000 3.169 3257 T HA 0.051 4.401 4.350 0.000 0.000 0.250 3257 T C 1.406 176.024 174.700 -0.137 0.000 1.111 3257 T CA -0.092 61.863 62.100 -0.242 0.000 1.010 3257 T CB 0.143 68.841 68.868 -0.283 0.000 0.984 3257 T HN 0.066 nan 8.240 nan 0.000 0.537 3258 K N 1.766 122.107 120.400 -0.098 0.000 2.057 3258 K HA 0.024 4.344 4.320 0.000 0.000 0.207 3258 K C 2.535 179.098 176.600 -0.061 0.000 1.049 3258 K CA 1.521 57.769 56.287 -0.065 0.000 0.931 3258 K CB -1.188 31.281 32.500 -0.052 0.000 0.714 3258 K HN 0.526 nan 8.250 nan 0.000 0.440 3259 G N 2.181 110.939 108.800 -0.070 0.000 2.450 3259 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 3259 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 3259 G C 1.463 176.330 174.900 -0.055 0.000 1.130 3259 G CA 0.863 45.928 45.100 -0.058 0.000 0.760 3259 G HN 0.486 nan 8.290 nan 0.000 0.557 3260 I N -2.540 117.986 120.570 -0.073 0.000 3.861 3260 I HA 0.479 4.649 4.170 0.000 0.000 0.329 3260 I C 1.459 177.557 176.117 -0.032 0.000 1.321 3260 I CA 0.185 61.451 61.300 -0.055 0.000 1.126 3260 I CB -0.148 37.806 38.000 -0.077 0.000 1.018 3260 I HN 0.106 nan 8.210 nan 0.000 0.407 3261 G N 1.810 110.591 108.800 -0.032 0.000 2.233 3261 G HA2 -0.295 3.665 3.960 0.000 0.000 0.270 3261 G HA3 -0.295 3.665 3.960 0.000 0.000 0.270 3261 G C 0.022 174.920 174.900 -0.003 0.000 1.011 3261 G CA 0.835 45.925 45.100 -0.016 0.000 0.762 3261 G HN 0.529 nan 8.290 nan 0.000 0.511 3262 M N -1.099 118.499 119.600 -0.003 0.000 2.724 3262 M HA 0.444 4.924 4.480 0.000 0.000 0.310 3262 M C 0.454 176.773 176.300 0.032 0.000 1.217 3262 M CA -0.887 54.434 55.300 0.034 0.000 0.894 3262 M CB 1.838 34.499 32.600 0.102 0.000 1.719 3262 M HN 0.087 nan 8.290 nan 0.000 0.479 3263 K N 1.787 122.214 120.400 0.045 0.000 2.276 3263 K HA 0.147 4.467 4.320 0.000 0.000 0.283 3263 K C -0.556 176.109 176.600 0.110 0.000 1.044 3263 K CA -0.155 56.145 56.287 0.021 0.000 0.944 3263 K CB 0.547 33.022 32.500 -0.042 0.000 1.012 3263 K HN 0.724 nan 8.250 nan 0.000 0.472 3264 N N 4.388 123.122 118.700 0.057 0.000 2.401 3264 N HA 0.022 4.762 4.740 0.000 0.000 0.255 3264 N C 0.004 175.514 175.510 0.001 0.000 1.110 3264 N CA -0.510 52.587 53.050 0.079 0.000 0.949 3264 N CB 0.308 38.782 38.487 -0.023 0.000 1.110 3264 N HN 0.550 nan 8.380 nan 0.000 0.490 3265 F N 2.507 122.349 119.950 -0.179 0.000 2.641 3265 F HA 0.311 4.838 4.527 0.000 0.000 0.302 3265 F C 1.719 177.396 175.800 -0.206 0.000 1.098 3265 F CA -0.681 57.053 58.000 -0.444 0.000 1.318 3265 F CB -0.498 37.824 39.000 -1.129 0.000 1.035 3265 F HN 0.346 nan 8.300 nan 0.000 0.551 3266 S N 0.027 115.445 115.700 -0.471 0.000 2.428 3266 S HA 0.039 4.509 4.470 0.000 0.000 0.230 3266 S C -0.693 173.912 174.600 0.008 0.000 1.014 3266 S CA 0.412 58.501 58.200 -0.184 0.000 0.957 3266 S CB -1.547 61.590 63.200 -0.105 0.000 0.784 3266 S HN 0.267 nan 8.310 nan 0.000 0.499 3267 P HA -0.009 nan 4.420 nan 0.000 0.221 3267 P C 1.237 178.566 177.300 0.049 0.000 1.145 3267 P CA 1.303 64.416 63.100 0.021 0.000 0.795 3267 P CB -0.432 31.271 31.700 0.006 0.000 0.775 3268 T N -1.941 112.622 114.554 0.014 0.000 2.833 3268 T HA -0.176 4.174 4.350 0.000 0.000 0.269 3268 T C 1.371 176.083 174.700 0.020 0.000 1.054 3268 T CA 1.281 63.397 62.100 0.027 0.000 1.135 3268 T CB -1.026 67.874 68.868 0.055 0.000 0.869 3268 T HN 0.190 nan 8.240 nan 0.000 0.466 3269 Y N 1.413 121.758 120.300 0.075 0.000 2.224 3269 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 3269 Y C 2.661 178.593 175.900 0.053 0.000 1.146 3269 Y CA 0.833 58.970 58.100 0.061 0.000 1.182 3269 Y CB -0.193 38.274 38.460 0.011 0.000 0.983 3269 Y HN 0.042 nan 8.280 nan 0.000 0.524 3270 R N -0.385 120.234 120.500 0.197 0.000 2.285 3270 R HA -0.074 4.266 4.340 0.000 0.000 0.213 3270 R C 1.617 178.002 176.300 0.141 0.000 1.068 3270 R CA 1.482 57.664 56.100 0.137 0.000 1.004 3270 R CB -0.467 29.889 30.300 0.093 0.000 0.873 3270 R HN 0.363 nan 8.270 nan 0.000 0.467 3271 T N -2.694 111.957 114.554 0.162 0.000 3.145 3271 T HA 0.210 4.560 4.350 0.000 0.000 0.255 3271 T C 1.584 176.467 174.700 0.305 0.000 1.039 3271 T CA -0.194 62.031 62.100 0.208 0.000 0.928 3271 T CB 0.045 69.055 68.868 0.238 0.000 1.029 3271 T HN 0.065 nan 8.240 nan 0.000 0.554 3272 L N 0.621 121.988 121.223 0.241 0.000 2.141 3272 L HA 0.153 4.493 4.340 0.000 0.000 0.209 3272 L C 2.954 180.014 176.870 0.316 0.000 1.094 3272 L CA 1.248 56.239 54.840 0.252 0.000 0.763 3272 L CB -0.795 41.372 42.059 0.180 0.000 0.908 3272 L HN 0.527 nan 8.230 nan 0.000 0.437 3273 G N -0.248 108.725 108.800 0.288 0.000 2.440 3273 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 3273 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 3273 G C 1.085 176.120 174.900 0.224 0.000 1.154 3273 G CA 0.797 46.114 45.100 0.361 0.000 0.767 3273 G HN 0.338 nan 8.290 nan 0.000 0.552 3274 D N -0.488 119.996 120.400 0.140 0.000 2.384 3274 D HA -0.042 4.598 4.640 0.000 0.000 0.222 3274 D C 0.602 176.837 176.300 -0.109 0.000 0.976 3274 D CA 0.635 54.614 54.000 -0.034 0.000 0.915 3274 D CB -0.049 40.690 40.800 -0.103 0.000 0.896 3274 D HN 0.495 nan 8.370 nan 0.000 0.523 3275 Y N 0.252 120.599 120.300 0.078 0.000 2.658 3275 Y HA 0.154 4.704 4.550 0.000 0.000 0.276 3275 Y C 0.315 176.287 175.900 0.120 0.000 1.167 3275 Y CA -0.402 57.744 58.100 0.076 0.000 1.230 3275 Y CB -0.031 38.463 38.460 0.056 0.000 1.144 3275 Y HN -0.155 nan 8.280 nan 0.000 0.529 3276 E N -1.308 119.062 120.200 0.284 0.000 2.971 3276 E HA -0.183 4.167 4.350 0.000 0.000 0.278 3276 E C -0.616 176.174 176.600 0.317 0.000 1.009 3276 E CA 0.339 56.955 56.400 0.359 0.000 0.862 3276 E CB -1.558 28.286 29.700 0.240 0.000 1.436 3276 E HN 0.072 nan 8.360 nan 0.000 0.434 3277 V N 1.225 121.306 119.914 0.279 0.000 2.370 3277 V HA 0.102 4.222 4.120 0.000 0.000 0.257 3277 V C 1.213 177.307 176.094 -0.001 0.000 1.064 3277 V CA 0.580 62.964 62.300 0.141 0.000 0.975 3277 V CB 1.075 32.977 31.823 0.133 0.000 1.067 3277 V HN 0.167 nan 8.190 nan 0.000 0.485 3278 R N 4.233 124.625 120.500 -0.180 0.000 2.189 3278 R HA 0.171 4.511 4.340 0.000 0.000 0.203 3278 R C 0.811 176.883 176.300 -0.381 0.000 1.012 3278 R CA 0.705 56.498 56.100 -0.512 0.000 1.015 3278 R CB 0.308 30.230 30.300 -0.630 0.000 0.938 3278 R HN 0.432 nan 8.270 nan 0.000 0.472 3279 R N 1.255 121.602 120.500 -0.254 0.000 2.230 3279 R HA 0.320 4.660 4.340 0.000 0.000 0.337 3279 R C -0.717 175.302 176.300 -0.469 0.000 1.063 3279 R CA -0.227 55.637 56.100 -0.393 0.000 0.935 3279 R CB 0.303 30.521 30.300 -0.137 0.000 1.121 3279 R HN 0.193 nan 8.270 nan 0.000 0.486 3280 I N 4.528 124.720 120.570 -0.630 0.000 2.439 3280 I HA 0.328 4.498 4.170 0.000 0.000 0.283 3280 I C -0.756 175.120 176.117 -0.402 0.000 1.023 3280 I CA -0.858 60.254 61.300 -0.313 0.000 1.100 3280 I CB 1.151 39.106 38.000 -0.074 0.000 1.238 3280 I HN 0.377 nan 8.210 nan 0.000 0.445 3281 Y N 4.884 125.297 120.300 0.188 0.000 2.468 3281 Y HA 0.700 5.250 4.550 0.000 0.000 0.342 3281 Y C -0.124 175.902 175.900 0.210 0.000 1.021 3281 Y CA -1.180 57.007 58.100 0.145 0.000 1.079 3281 Y CB 2.234 40.753 38.460 0.097 0.000 1.226 3281 Y HN 0.115 nan 8.280 nan 0.000 0.460 3282 V N 1.558 121.642 119.914 0.283 0.000 2.525 3282 V HA 0.133 4.253 4.120 0.000 0.000 0.299 3282 V C -1.027 175.140 176.094 0.122 0.000 1.034 3282 V CA -1.039 61.371 62.300 0.184 0.000 0.863 3282 V CB 1.770 33.627 31.823 0.057 0.000 0.999 3282 V HN 0.767 nan 8.190 nan 0.000 0.423 3283 D N 3.769 124.230 120.400 0.102 0.000 2.363 3283 D HA 0.112 4.752 4.640 0.000 0.000 0.263 3283 D C 1.603 177.916 176.300 0.021 0.000 1.258 3283 D CA -0.080 53.951 54.000 0.052 0.000 0.907 3283 D CB 0.821 41.646 40.800 0.042 0.000 1.107 3283 D HN 0.603 nan 8.370 nan 0.000 0.495 3284 R N 2.742 123.251 120.500 0.016 0.000 2.120 3284 R HA -0.135 4.205 4.340 0.000 0.000 0.234 3284 R C 0.688 176.983 176.300 -0.008 0.000 1.123 3284 R CA 0.844 56.945 56.100 0.002 0.000 0.975 3284 R CB -0.262 30.041 30.300 0.005 0.000 0.866 3284 R HN 0.359 nan 8.270 nan 0.000 0.446 3285 D N 1.351 121.747 120.400 -0.006 0.000 2.104 3285 D HA -0.099 4.541 4.640 0.000 0.000 0.194 3285 D C 2.010 178.298 176.300 -0.020 0.000 0.994 3285 D CA 1.730 55.724 54.000 -0.010 0.000 0.830 3285 D CB -0.210 40.586 40.800 -0.007 0.000 0.959 3285 D HN 0.211 nan 8.370 nan 0.000 0.452 3286 S N 0.391 116.077 115.700 -0.024 0.000 2.370 3286 S HA -0.114 4.356 4.470 0.000 0.000 0.226 3286 S C 2.221 176.769 174.600 -0.087 0.000 1.033 3286 S CA 0.622 58.792 58.200 -0.051 0.000 1.011 3286 S CB -0.290 62.882 63.200 -0.047 0.000 0.852 3286 S HN 0.258 nan 8.310 nan 0.000 0.457 3287 L N 1.107 122.285 121.223 -0.074 0.000 2.017 3287 L HA -0.147 4.193 4.340 0.000 0.000 0.208 3287 L C 2.743 179.579 176.870 -0.057 0.000 1.073 3287 L CA 1.503 56.292 54.840 -0.086 0.000 0.745 3287 L CB -0.561 41.464 42.059 -0.058 0.000 0.894 3287 L HN 0.381 nan 8.230 nan 0.000 0.432 3288 E N 0.503 120.682 120.200 -0.034 0.000 2.038 3288 E HA -0.264 4.086 4.350 0.000 0.000 0.195 3288 E C 2.172 178.763 176.600 -0.015 0.000 1.000 3288 E CA 1.331 57.720 56.400 -0.019 0.000 0.803 3288 E CB -0.063 29.630 29.700 -0.011 0.000 0.750 3288 E HN 0.449 nan 8.360 nan 0.000 0.448 3289 A N 0.650 123.459 122.820 -0.019 0.000 2.125 3289 A HA -0.122 4.198 4.320 0.000 0.000 0.219 3289 A C 1.810 179.393 177.584 -0.001 0.000 1.156 3289 A CA 1.098 53.130 52.037 -0.008 0.000 0.671 3289 A CB -0.260 18.735 19.000 -0.008 0.000 0.794 3289 A HN 0.171 nan 8.150 nan 0.000 0.459 3290 R N -1.483 119.003 120.500 -0.024 0.000 2.468 3290 R HA 0.283 4.623 4.340 0.000 0.000 0.280 3290 R C 0.911 177.231 176.300 0.033 0.000 0.963 3290 R CA 0.367 56.469 56.100 0.004 0.000 1.083 3290 R CB 0.153 30.380 30.300 -0.123 0.000 1.200 3290 R HN 0.530 nan 8.270 nan 0.000 0.541 3291 G N 1.873 110.682 108.800 0.015 0.000 2.323 3291 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 3291 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 3291 G C -0.101 174.810 174.900 0.018 0.000 1.040 3291 G CA 0.320 45.432 45.100 0.020 0.000 0.942 3291 G HN 0.184 nan 8.290 nan 0.000 0.506 3292 L N -0.600 120.621 121.223 -0.004 0.000 2.301 3292 L HA 0.924 5.264 4.340 0.000 0.000 0.264 3292 L C 0.700 177.560 176.870 -0.017 0.000 1.016 3292 L CA -0.526 54.310 54.840 -0.008 0.000 0.821 3292 L CB 2.400 44.441 42.059 -0.029 0.000 1.346 3292 L HN 0.400 nan 8.230 nan 0.000 0.429 3293 T N -3.493 111.052 114.554 -0.015 0.000 2.883 3293 T HA 0.195 4.545 4.350 0.000 0.000 0.296 3293 T C 0.280 174.966 174.700 -0.023 0.000 1.117 3293 T CA -0.660 61.430 62.100 -0.015 0.000 1.006 3293 T CB 1.830 70.694 68.868 -0.007 0.000 1.191 3293 T HN 0.638 nan 8.240 nan 0.000 0.508 3294 Q N 0.075 119.862 119.800 -0.022 0.000 2.248 3294 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 3294 Q C 1.008 176.991 176.000 -0.028 0.000 0.984 3294 Q CA 2.302 58.087 55.803 -0.029 0.000 0.875 3294 Q CB -0.494 28.234 28.738 -0.018 0.000 0.910 3294 Q HN 0.791 nan 8.270 nan 0.000 0.433 3295 D N 0.252 120.641 120.400 -0.017 0.000 2.263 3295 D HA -0.139 4.502 4.640 0.000 0.000 0.208 3295 D C 0.795 177.085 176.300 -0.017 0.000 0.971 3295 D CA 1.208 55.200 54.000 -0.014 0.000 0.867 3295 D CB 0.017 40.813 40.800 -0.007 0.000 0.929 3295 D HN 0.363 nan 8.370 nan 0.000 0.492 3296 D N -0.294 120.094 120.400 -0.020 0.000 2.349 3296 D HA 0.025 4.665 4.640 0.000 0.000 0.215 3296 D C 0.617 176.896 176.300 -0.036 0.000 1.016 3296 D CA 0.203 54.194 54.000 -0.016 0.000 0.870 3296 D CB 0.656 41.457 40.800 0.001 0.000 0.917 3296 D HN 0.259 nan 8.370 nan 0.000 0.524 3297 L N 1.219 122.408 121.223 -0.057 0.000 2.399 3297 L HA 0.269 4.609 4.340 0.000 0.000 0.265 3297 L C 0.682 177.502 176.870 -0.083 0.000 1.089 3297 L CA -0.954 53.829 54.840 -0.096 0.000 0.802 3297 L CB 1.445 43.429 42.059 -0.125 0.000 1.180 3297 L HN -0.211 nan 8.230 nan 0.000 0.454 3298 V N -1.291 118.557 119.914 -0.110 0.000 2.904 3298 V HA 0.378 4.498 4.120 0.000 0.000 0.305 3298 V C -0.110 175.950 176.094 -0.058 0.000 1.067 3298 V CA -0.760 61.498 62.300 -0.070 0.000 1.044 3298 V CB 1.156 32.942 31.823 -0.063 0.000 1.050 3298 V HN 0.787 nan 8.190 nan 0.000 0.475 3299 E N 2.705 122.894 120.200 -0.019 0.000 2.242 3299 E HA 0.619 4.969 4.350 0.000 0.000 0.275 3299 E C -0.967 175.649 176.600 0.028 0.000 1.002 3299 E CA -0.561 55.841 56.400 0.002 0.000 0.841 3299 E CB 2.228 31.939 29.700 0.018 0.000 1.109 3299 E HN 0.658 nan 8.360 nan 0.000 0.394 3300 I N 2.353 122.949 120.570 0.044 0.000 2.466 3300 I HA 0.313 4.483 4.170 0.000 0.000 0.279 3300 I C -0.063 176.128 176.117 0.124 0.000 1.033 3300 I CA -0.671 60.679 61.300 0.084 0.000 1.123 3300 I CB 1.412 39.461 38.000 0.081 0.000 1.237 3300 I HN 0.517 nan 8.210 nan 0.000 0.460 3301 A N 6.210 129.112 122.820 0.137 0.000 2.346 3301 A HA 0.700 5.020 4.320 0.000 0.000 0.252 3301 A C -0.950 176.794 177.584 0.267 0.000 1.089 3301 A CA 0.122 52.267 52.037 0.180 0.000 0.797 3301 A CB 0.660 19.733 19.000 0.123 0.000 1.047 3301 A HN 0.632 nan 8.150 nan 0.000 0.494 3302 F N -0.005 120.029 119.950 0.140 0.000 2.635 3302 F HA 0.499 5.026 4.527 0.000 0.000 0.314 3302 F C -1.083 174.861 175.800 0.238 0.000 1.119 3302 F CA -0.445 57.643 58.000 0.146 0.000 1.000 3302 F CB 1.578 40.633 39.000 0.092 0.000 1.278 3302 F HN 0.769 nan 8.300 nan 0.000 0.446 3303 E N 3.346 123.209 120.200 -0.563 0.000 2.246 3303 E HA 0.276 4.626 4.350 0.000 0.000 0.266 3303 E C -1.839 174.452 176.600 -0.515 0.000 0.880 3303 E CA -0.950 55.298 56.400 -0.253 0.000 0.762 3303 E CB 1.965 31.579 29.700 -0.144 0.000 1.180 3303 E HN 0.420 nan 8.360 nan 0.000 0.416 3304 D N 4.361 124.740 120.400 -0.035 0.000 2.470 3304 D HA 0.030 4.670 4.640 0.000 0.000 0.226 3304 D C 0.661 176.962 176.300 0.001 0.000 1.196 3304 D CA -0.358 53.681 54.000 0.066 0.000 0.979 3304 D CB 0.698 41.717 40.800 0.365 0.000 1.059 3304 D HN 0.582 nan 8.370 nan 0.000 0.515 3305 M N 2.512 122.061 119.600 -0.084 0.000 2.337 3305 M HA -0.177 4.303 4.480 0.000 0.000 0.261 3305 M C 1.462 177.754 176.300 -0.012 0.000 1.067 3305 M CA 1.418 56.685 55.300 -0.055 0.000 1.074 3305 M CB -0.115 32.441 32.600 -0.075 0.000 1.395 3305 M HN 0.275 nan 8.290 nan 0.000 0.431 3306 E N -0.834 119.375 120.200 0.016 0.000 2.274 3306 E HA -0.060 4.290 4.350 0.000 0.000 0.194 3306 E C 1.207 177.830 176.600 0.039 0.000 0.996 3306 E CA 1.520 57.939 56.400 0.031 0.000 0.840 3306 E CB -0.026 29.704 29.700 0.051 0.000 0.772 3306 E HN 0.609 nan 8.360 nan 0.000 0.491 3307 T N -3.434 111.151 114.554 0.052 0.000 3.209 3307 T HA 0.324 4.674 4.350 0.000 0.000 0.295 3307 T C 0.531 175.250 174.700 0.031 0.000 0.977 3307 T CA 0.416 62.546 62.100 0.050 0.000 0.922 3307 T CB 0.228 69.145 68.868 0.081 0.000 1.152 3307 T HN 0.078 nan 8.240 nan 0.000 0.527 3308 E N 1.986 122.193 120.200 0.012 0.000 4.562 3308 E HA -0.252 4.098 4.350 0.000 0.000 0.293 3308 E C 0.041 176.620 176.600 -0.036 0.000 0.724 3308 E CA 2.056 58.446 56.400 -0.016 0.000 1.636 3308 E CB -1.953 27.735 29.700 -0.020 0.000 1.797 3308 E HN 0.965 nan 8.360 nan 0.000 0.420 3309 E N 1.639 121.827 120.200 -0.020 0.000 2.414 3309 E HA 0.186 4.536 4.350 0.000 0.000 0.263 3309 E C -0.386 176.102 176.600 -0.188 0.000 1.000 3309 E CA 0.483 56.794 56.400 -0.149 0.000 0.914 3309 E CB 0.539 30.183 29.700 -0.095 0.000 0.948 3309 E HN 0.318 nan 8.360 nan 0.000 0.444 3310 E N 2.476 122.476 120.200 -0.333 0.000 2.191 3310 E HA 0.304 4.654 4.350 0.000 0.000 0.263 3310 E C -1.330 175.069 176.600 -0.336 0.000 0.881 3310 E CA -0.619 55.664 56.400 -0.195 0.000 0.757 3310 E CB 1.127 30.765 29.700 -0.104 0.000 1.147 3310 E HN 0.376 nan 8.360 nan 0.000 0.414 3311 F N 1.551 121.574 119.950 0.123 0.000 2.427 3311 F HA 0.204 4.731 4.527 0.000 0.000 0.346 3311 F C 0.999 176.856 175.800 0.095 0.000 1.120 3311 F CA -0.603 57.468 58.000 0.119 0.000 1.033 3311 F CB 1.374 40.474 39.000 0.167 0.000 1.126 3311 F HN 0.435 nan 8.300 nan 0.000 0.462 3312 D N 0.651 121.171 120.400 0.200 0.000 2.178 3312 D HA -0.102 4.538 4.640 0.000 0.000 0.202 3312 D C 0.206 176.589 176.300 0.140 0.000 0.974 3312 D CA 1.517 55.596 54.000 0.132 0.000 0.841 3312 D CB 0.121 40.968 40.800 0.080 0.000 0.953 3312 D HN 0.246 nan 8.370 nan 0.000 0.478 3313 N N -0.373 118.424 118.700 0.163 0.000 2.616 3313 N HA 0.065 4.805 4.740 0.000 0.000 0.281 3313 N C -0.597 174.960 175.510 0.079 0.000 1.145 3313 N CA -0.371 52.743 53.050 0.106 0.000 0.919 3313 N CB 0.786 39.310 38.487 0.063 0.000 1.509 3313 N HN -0.003 nan 8.380 nan 0.000 0.537 3314 I N 0.393 120.985 120.570 0.037 0.000 3.861 3314 I HA 0.391 4.561 4.170 0.000 0.000 0.329 3314 I C -0.438 175.621 176.117 -0.097 0.000 1.321 3314 I CA -0.306 60.949 61.300 -0.075 0.000 1.126 3314 I CB 0.349 38.236 38.000 -0.188 0.000 1.018 3314 I HN 0.010 nan 8.210 nan 0.000 0.407 3315 V N 2.703 122.586 119.914 -0.052 0.000 2.439 3315 V HA 0.123 4.243 4.120 0.000 0.000 0.271 3315 V C 0.325 176.396 176.094 -0.039 0.000 1.040 3315 V CA 0.123 62.384 62.300 -0.065 0.000 1.002 3315 V CB 0.609 32.390 31.823 -0.070 0.000 1.000 3315 V HN 0.412 nan 8.190 nan 0.000 0.477 3316 E N 4.358 124.541 120.200 -0.029 0.000 2.129 3316 E HA 0.399 4.749 4.350 0.000 0.000 0.268 3316 E C -1.151 175.516 176.600 0.112 0.000 0.900 3316 E CA -0.620 55.809 56.400 0.049 0.000 0.755 3316 E CB 1.890 31.647 29.700 0.095 0.000 1.117 3316 E HN 0.490 nan 8.360 nan 0.000 0.410 3317 V N 6.966 126.924 119.914 0.072 0.000 2.455 3317 V HA 0.200 4.320 4.120 0.000 0.000 0.273 3317 V C 0.469 176.610 176.094 0.079 0.000 1.045 3317 V CA 0.008 62.348 62.300 0.067 0.000 0.976 3317 V CB 0.066 31.907 31.823 0.029 0.000 0.993 3317 V HN 0.510 nan 8.190 nan 0.000 0.475 3318 I N 2.230 122.851 120.570 0.085 0.000 2.846 3318 I HA 0.723 4.893 4.170 0.000 0.000 0.307 3318 I C -0.328 175.799 176.117 0.016 0.000 1.053 3318 I CA -0.960 60.368 61.300 0.047 0.000 1.050 3318 I CB 2.190 40.204 38.000 0.023 0.000 1.239 3318 I HN 0.594 nan 8.210 nan 0.000 0.439 3319 D N 2.481 122.879 120.400 -0.002 0.000 2.312 3319 D HA 0.101 4.741 4.640 0.000 0.000 0.248 3319 D C 1.039 177.327 176.300 -0.020 0.000 1.086 3319 D CA -0.043 53.952 54.000 -0.008 0.000 0.948 3319 D CB 1.812 42.607 40.800 -0.008 0.000 1.162 3319 D HN 0.785 nan 8.370 nan 0.000 0.446 3320 S N 1.703 117.393 115.700 -0.016 0.000 2.378 3320 S HA -0.321 4.149 4.470 0.000 0.000 0.229 3320 S C 2.149 176.731 174.600 -0.031 0.000 1.052 3320 S CA 1.624 59.811 58.200 -0.021 0.000 1.084 3320 S CB -1.100 62.091 63.200 -0.015 0.000 0.950 3320 S HN 0.742 nan 8.310 nan 0.000 0.440 3321 A N 2.631 125.433 122.820 -0.029 0.000 1.892 3321 A HA -0.171 4.149 4.320 0.000 0.000 0.218 3321 A C 2.289 179.842 177.584 -0.051 0.000 1.188 3321 A CA 2.255 54.271 52.037 -0.034 0.000 0.631 3321 A CB -0.887 18.096 19.000 -0.028 0.000 0.822 3321 A HN 0.493 nan 8.150 nan 0.000 0.447 3322 R N -0.113 120.351 120.500 -0.060 0.000 2.105 3322 R HA -0.087 4.253 4.340 0.000 0.000 0.239 3322 R C 1.843 178.061 176.300 -0.138 0.000 1.135 3322 R CA 1.998 58.040 56.100 -0.097 0.000 0.967 3322 R CB -1.253 28.990 30.300 -0.096 0.000 0.861 3322 R HN 0.288 nan 8.270 nan 0.000 0.442 3323 V N 0.063 119.911 119.914 -0.110 0.000 2.233 3323 V HA -0.283 3.837 4.120 0.000 0.000 0.247 3323 V C 2.197 178.237 176.094 -0.090 0.000 1.050 3323 V CA 2.339 64.576 62.300 -0.106 0.000 1.010 3323 V CB -0.773 31.019 31.823 -0.052 0.000 0.637 3323 V HN 0.398 nan 8.190 nan 0.000 0.444 3324 S N -0.821 114.840 115.700 -0.064 0.000 2.374 3324 S HA -0.312 4.158 4.470 0.000 0.000 0.227 3324 S C 2.002 176.566 174.600 -0.060 0.000 1.037 3324 S CA 2.019 60.187 58.200 -0.053 0.000 1.024 3324 S CB -0.384 62.791 63.200 -0.042 0.000 0.861 3324 S HN 0.744 nan 8.310 nan 0.000 0.456 3325 E N 0.771 120.928 120.200 -0.072 0.000 2.072 3325 E HA -0.114 4.236 4.350 0.000 0.000 0.191 3325 E C 1.962 178.514 176.600 -0.081 0.000 0.985 3325 E CA 0.843 57.201 56.400 -0.070 0.000 0.801 3325 E CB -0.126 29.529 29.700 -0.075 0.000 0.750 3325 E HN 0.449 nan 8.360 nan 0.000 0.452 3326 L N 0.058 121.208 121.223 -0.122 0.000 2.093 3326 L HA -0.179 4.161 4.340 0.000 0.000 0.208 3326 L C 2.675 179.508 176.870 -0.061 0.000 1.085 3326 L CA 0.977 55.743 54.840 -0.124 0.000 0.755 3326 L CB -0.293 41.617 42.059 -0.249 0.000 0.904 3326 L HN 0.253 nan 8.230 nan 0.000 0.435 3327 M N -0.409 119.157 119.600 -0.057 0.000 2.065 3327 M HA -0.244 4.236 4.480 0.000 0.000 0.259 3327 M C 1.881 178.159 176.300 -0.036 0.000 1.069 3327 M CA 2.027 57.303 55.300 -0.039 0.000 1.110 3327 M CB -0.689 31.886 32.600 -0.042 0.000 1.328 3327 M HN 0.232 nan 8.290 nan 0.000 0.405 3328 N N -0.209 118.468 118.700 -0.039 0.000 2.348 3328 N HA -0.170 4.570 4.740 0.000 0.000 0.185 3328 N C 1.337 176.831 175.510 -0.025 0.000 1.019 3328 N CA 0.950 53.980 53.050 -0.033 0.000 0.880 3328 N CB 0.039 38.506 38.487 -0.033 0.000 0.965 3328 N HN 0.422 nan 8.380 nan 0.000 0.437 3329 E N -0.325 119.862 120.200 -0.022 0.000 2.276 3329 E HA 0.095 4.445 4.350 0.000 0.000 0.193 3329 E C -0.112 176.491 176.600 0.005 0.000 0.983 3329 E CA 0.043 56.437 56.400 -0.010 0.000 0.861 3329 E CB 0.400 30.094 29.700 -0.009 0.000 0.817 3329 E HN 0.145 nan 8.360 nan 0.000 0.485 3330 S N 1.619 117.326 115.700 0.011 0.000 2.564 3330 S HA 0.015 4.485 4.470 0.000 0.000 0.278 3330 S C 0.396 175.011 174.600 0.025 0.000 1.333 3330 S CA -0.257 57.965 58.200 0.036 0.000 1.048 3330 S CB 0.744 63.964 63.200 0.034 0.000 0.900 3330 S HN 0.158 nan 8.310 nan 0.000 0.505 3331 D N 0.842 121.283 120.400 0.068 0.000 2.346 3331 D HA 0.289 4.929 4.640 0.000 0.000 0.206 3331 D C 0.382 176.707 176.300 0.042 0.000 1.001 3331 D CA 0.459 54.494 54.000 0.057 0.000 0.871 3331 D CB 0.391 41.234 40.800 0.072 0.000 0.943 3331 D HN 0.561 nan 8.370 nan 0.000 0.518 3332 A N 0.198 123.035 122.820 0.029 0.000 2.589 3332 A HA 0.548 4.868 4.320 0.000 0.000 0.296 3332 A C -1.428 175.928 177.584 -0.379 0.000 1.062 3332 A CA -0.530 51.356 52.037 -0.252 0.000 0.686 3332 A CB 1.845 20.572 19.000 -0.456 0.000 1.282 3332 A HN -0.102 nan 8.150 nan 0.000 0.404 3333 V N 1.528 121.125 119.914 -0.528 0.000 2.623 3333 V HA 0.487 4.608 4.120 0.000 0.000 0.304 3333 V C -1.311 174.421 176.094 -0.603 0.000 1.054 3333 V CA -0.314 61.721 62.300 -0.441 0.000 0.882 3333 V CB 1.425 33.111 31.823 -0.229 0.000 1.002 3333 V HN 0.722 nan 8.190 nan 0.000 0.424 3334 F N 2.249 121.938 119.950 -0.435 0.000 2.411 3334 F HA 0.590 5.117 4.527 0.000 0.000 0.350 3334 F C 0.925 176.413 175.800 -0.521 0.000 1.114 3334 F CA 0.152 57.858 58.000 -0.489 0.000 1.135 3334 F CB 1.601 40.393 39.000 -0.346 0.000 1.120 3334 F HN 0.395 nan 8.300 nan 0.000 0.495 3335 S N 3.431 118.751 115.700 -0.633 0.000 2.568 3335 S HA 0.838 5.308 4.470 0.000 0.000 0.302 3335 S C -1.022 172.991 174.600 -0.979 0.000 1.082 3335 S CA -0.557 57.317 58.200 -0.543 0.000 1.009 3335 S CB 1.327 64.344 63.200 -0.304 0.000 1.069 3335 S HN 0.396 nan 8.310 nan 0.000 0.500 3336 F N 0.000 119.931 119.950 -0.032 0.000 2.286 3336 F HA 0.000 4.527 4.527 0.000 0.000 0.279 3336 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 3336 F CB 0.000 39.058 39.000 0.096 0.000 1.145 3336 F HN 0.000 nan 8.300 nan 0.000 0.574