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 1yud_1_B DATA FIRST_RESID 2 DATA SEQUENCE QNADDFIKFL ELEQHVEGGF YRSSYRSETA FDPSRQLWSS IYFLLRTGEV DATA SEQUENCE SHFHRLTADE XWYFHAGQSL TIYXISPEGE LTTAQLGLDL AAGERPQFLV DATA SEQUENCE PKGCIFGSAX NQDGFSLVGC XVSPGFTFDD FELFSQEALL AXYPQHKAVV DATA SEQUENCE QKLSRPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.014 176.000 0.023 0.000 1.003 2 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 2 Q CB 0.000 28.829 28.738 0.151 0.000 1.108 3 N N 1.157 119.785 118.700 -0.119 0.000 2.443 3 N HA 0.654 5.394 4.740 -0.000 0.000 0.293 3 N C 0.798 176.066 175.510 -0.404 0.000 1.159 3 N CA 0.363 53.289 53.050 -0.207 0.000 0.904 3 N CB 1.668 40.100 38.487 -0.093 0.000 1.214 3 N HN 0.431 nan 8.380 nan 0.000 0.513 4 A N 1.524 124.020 122.820 -0.541 0.000 1.917 4 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 4 A C 1.446 178.888 177.584 -0.237 0.000 1.182 4 A CA 1.940 53.690 52.037 -0.477 0.000 0.633 4 A CB -0.909 17.936 19.000 -0.257 0.000 0.819 4 A HN 0.869 nan 8.150 nan 0.000 0.448 5 D N 0.339 120.623 120.400 -0.192 0.000 2.133 5 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 5 D C 1.399 177.606 176.300 -0.154 0.000 0.997 5 D CA 1.806 55.701 54.000 -0.175 0.000 0.840 5 D CB -0.705 40.017 40.800 -0.130 0.000 0.947 5 D HN 0.571 nan 8.370 nan 0.000 0.452 6 D N -0.067 120.260 120.400 -0.123 0.000 2.104 6 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 6 D C 1.931 178.226 176.300 -0.009 0.000 0.994 6 D CA 0.757 54.732 54.000 -0.042 0.000 0.830 6 D CB -0.469 40.296 40.800 -0.058 0.000 0.959 6 D HN 0.210 nan 8.370 nan 0.000 0.452 7 F N 0.318 120.189 119.950 -0.132 0.000 2.134 7 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 7 F C 2.193 177.888 175.800 -0.174 0.000 1.097 7 F CA 0.620 58.531 58.000 -0.148 0.000 1.264 7 F CB -0.345 38.519 39.000 -0.227 0.000 1.001 7 F HN -0.009 nan 8.300 nan 0.000 0.479 8 I N 0.073 120.602 120.570 -0.070 0.000 2.315 8 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 8 I C 2.114 178.135 176.117 -0.160 0.000 1.117 8 I CA 1.709 62.892 61.300 -0.194 0.000 1.404 8 I CB -0.642 37.084 38.000 -0.457 0.000 1.071 8 I HN 0.058 nan 8.210 nan 0.000 0.419 9 K N 0.153 120.442 120.400 -0.185 0.000 1.991 9 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 9 K C 2.025 178.448 176.600 -0.295 0.000 1.045 9 K CA 1.882 58.007 56.287 -0.270 0.000 0.937 9 K CB -0.447 31.819 32.500 -0.389 0.000 0.720 9 K HN 0.299 nan 8.250 nan 0.000 0.438 10 F N 1.478 121.319 119.950 -0.181 0.000 2.102 10 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 10 F C 1.950 177.646 175.800 -0.173 0.000 1.105 10 F CA 1.173 59.062 58.000 -0.185 0.000 1.239 10 F CB -0.200 38.651 39.000 -0.249 0.000 0.991 10 F HN 0.016 nan 8.300 nan 0.000 0.474 11 L N -0.352 120.868 121.223 -0.005 0.000 2.554 11 L HA -0.009 4.331 4.340 -0.000 0.000 0.226 11 L C -0.008 176.813 176.870 -0.082 0.000 1.137 11 L CA 0.400 55.174 54.840 -0.110 0.000 0.863 11 L CB -0.883 41.024 42.059 -0.253 0.000 0.985 11 L HN 0.209 nan 8.230 nan 0.000 0.451 12 E N 0.725 120.875 120.200 -0.083 0.000 2.246 12 E HA -0.186 4.164 4.350 -0.000 0.000 0.211 12 E C -0.474 176.085 176.600 -0.069 0.000 1.278 12 E CA 0.035 56.384 56.400 -0.084 0.000 0.694 12 E CB -1.626 28.028 29.700 -0.076 0.000 1.166 12 E HN 0.396 nan 8.360 nan 0.000 0.370 13 L N 1.083 122.274 121.223 -0.053 0.000 2.417 13 L HA 0.240 4.580 4.340 -0.000 0.000 0.268 13 L C 1.046 177.975 176.870 0.098 0.000 1.158 13 L CA 0.063 54.909 54.840 0.009 0.000 0.819 13 L CB 0.454 42.536 42.059 0.038 0.000 1.112 13 L HN 0.121 nan 8.230 nan 0.000 0.458 14 E N 2.355 122.597 120.200 0.071 0.000 2.195 14 E HA 0.267 4.617 4.350 -0.000 0.000 0.271 14 E C -0.953 175.839 176.600 0.320 0.000 0.923 14 E CA -0.790 55.688 56.400 0.130 0.000 0.790 14 E CB 1.813 31.457 29.700 -0.093 0.000 1.155 14 E HN 0.478 nan 8.360 nan 0.000 0.402 15 Q N 1.174 121.081 119.800 0.179 0.000 2.304 15 Q HA -0.026 4.314 4.340 -0.000 0.000 0.301 15 Q C -0.233 175.862 176.000 0.159 0.000 1.063 15 Q CA 0.862 56.617 55.803 -0.080 0.000 0.947 15 Q CB 0.264 28.931 28.738 -0.119 0.000 1.201 15 Q HN 0.407 nan 8.270 nan 0.000 0.389 16 H N 0.901 119.966 119.070 -0.008 0.000 2.463 16 H HA 0.155 4.711 4.556 -0.000 0.000 0.332 16 H C 0.714 176.012 175.328 -0.051 0.000 1.127 16 H CA -0.705 55.307 56.048 -0.059 0.000 1.238 16 H CB 1.282 31.003 29.762 -0.069 0.000 1.478 16 H HN 0.506 nan 8.280 nan 0.000 0.499 17 V N 4.133 124.169 119.914 0.203 0.000 2.332 17 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 17 V C 1.822 178.086 176.094 0.283 0.000 1.055 17 V CA 2.557 64.974 62.300 0.195 0.000 1.038 17 V CB -0.596 31.309 31.823 0.138 0.000 0.651 17 V HN 0.972 nan 8.190 nan 0.000 0.450 18 E N -0.143 120.318 120.200 0.436 0.000 2.515 18 E HA 0.283 4.633 4.350 -0.000 0.000 0.201 18 E C 0.778 177.540 176.600 0.269 0.000 1.071 18 E CA 0.656 57.227 56.400 0.285 0.000 0.880 18 E CB -0.365 29.368 29.700 0.056 0.000 0.828 18 E HN 0.846 nan 8.360 nan 0.000 0.540 19 G N -0.653 108.280 108.800 0.221 0.000 2.587 19 G HA2 0.266 4.226 3.960 -0.000 0.000 0.686 19 G HA3 0.266 4.226 3.960 -0.000 0.000 0.686 19 G C 0.329 175.319 174.900 0.151 0.000 1.236 19 G CA -0.557 44.686 45.100 0.238 0.000 0.820 19 G HN 0.975 nan 8.290 nan 0.000 0.645 20 G N -0.950 107.841 108.800 -0.016 0.000 2.804 20 G HA2 0.252 4.212 3.960 -0.000 0.000 0.230 20 G HA3 0.252 4.212 3.960 -0.000 0.000 0.230 20 G C -0.170 174.495 174.900 -0.393 0.000 1.386 20 G CA 0.250 45.239 45.100 -0.185 0.000 0.875 20 G HN 1.715 nan 8.290 nan 0.000 0.557 21 F N 0.252 120.026 119.950 -0.293 0.000 2.492 21 F HA 0.763 5.290 4.527 -0.000 0.000 0.327 21 F C 0.677 176.450 175.800 -0.044 0.000 1.079 21 F CA -0.058 57.895 58.000 -0.080 0.000 0.967 21 F CB 1.870 40.839 39.000 -0.052 0.000 1.169 21 F HN 0.819 nan 8.300 nan 0.000 0.472 22 Y N -0.344 120.061 120.300 0.175 0.000 2.889 22 Y HA 0.847 5.397 4.550 -0.000 0.000 0.317 22 Y C -1.197 174.820 175.900 0.195 0.000 1.414 22 Y CA -1.542 56.689 58.100 0.219 0.000 1.091 22 Y CB 1.948 40.619 38.460 0.351 0.000 1.358 22 Y HN 0.562 nan 8.280 nan 0.000 0.487 23 R N 1.602 121.979 120.500 -0.205 0.000 5.208 23 R HA 0.141 4.481 4.340 -0.000 0.000 0.288 23 R C -1.799 174.512 176.300 0.019 0.000 0.911 23 R CA -0.150 55.733 56.100 -0.362 0.000 1.439 23 R CB 1.321 31.543 30.300 -0.129 0.000 1.266 23 R HN 0.956 nan 8.270 nan 0.000 0.620 24 S N 1.156 116.872 115.700 0.027 0.000 2.558 24 S HA -0.033 4.437 4.470 -0.000 0.000 0.291 24 S C 1.448 176.058 174.600 0.016 0.000 1.306 24 S CA 0.407 58.661 58.200 0.090 0.000 1.056 24 S CB 1.270 64.526 63.200 0.094 0.000 0.836 24 S HN 0.745 nan 8.310 nan 0.000 0.504 25 S N 1.348 117.035 115.700 -0.021 0.000 2.591 25 S HA 0.295 4.765 4.470 -0.000 0.000 0.235 25 S C -0.233 174.118 174.600 -0.415 0.000 1.074 25 S CA -0.075 58.026 58.200 -0.166 0.000 0.925 25 S CB -0.116 62.975 63.200 -0.182 0.000 0.818 25 S HN 0.676 nan 8.310 nan 0.000 0.535 26 Y N 0.572 120.910 120.300 0.064 0.000 2.689 26 Y HA 0.745 5.295 4.550 -0.000 0.000 0.333 26 Y C -0.359 175.517 175.900 -0.040 0.000 1.190 26 Y CA -1.326 56.816 58.100 0.071 0.000 1.063 26 Y CB 1.475 40.073 38.460 0.231 0.000 1.294 26 Y HN 0.333 nan 8.280 nan 0.000 0.466 27 R N 0.801 121.205 120.500 -0.161 0.000 2.725 27 R HA 0.389 4.729 4.340 -0.000 0.000 0.276 27 R C -1.362 174.437 176.300 -0.835 0.000 1.189 27 R CA -0.364 55.426 56.100 -0.516 0.000 1.083 27 R CB 1.624 31.806 30.300 -0.197 0.000 1.262 27 R HN 0.753 nan 8.270 nan 0.000 0.415 28 S N 1.949 116.679 115.700 -1.616 0.000 2.643 28 S HA -0.103 4.367 4.470 -0.000 0.000 0.310 28 S C 0.529 174.871 174.600 -0.431 0.000 1.253 28 S CA 0.698 58.215 58.200 -1.139 0.000 1.047 28 S CB 0.445 62.949 63.200 -1.160 0.000 0.767 28 S HN 0.724 nan 8.310 nan 0.000 0.498 29 E N 2.190 122.261 120.200 -0.216 0.000 2.463 29 E HA 0.103 4.453 4.350 -0.000 0.000 0.193 29 E C 0.014 176.585 176.600 -0.049 0.000 1.041 29 E CA 0.005 56.347 56.400 -0.096 0.000 0.879 29 E CB 0.560 30.239 29.700 -0.035 0.000 0.997 29 E HN 0.504 nan 8.360 nan 0.000 0.478 30 T N 0.727 115.251 114.554 -0.051 0.000 2.945 30 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 30 T C -0.395 174.316 174.700 0.017 0.000 1.025 30 T CA -0.634 61.474 62.100 0.012 0.000 1.039 30 T CB 1.689 70.597 68.868 0.066 0.000 1.068 30 T HN 0.055 nan 8.240 nan 0.000 0.497 31 A N 1.230 124.080 122.820 0.051 0.000 2.324 31 A HA 0.685 5.005 4.320 -0.000 0.000 0.330 31 A C 0.135 177.813 177.584 0.157 0.000 1.165 31 A CA -0.588 51.494 52.037 0.075 0.000 0.813 31 A CB 0.412 19.434 19.000 0.037 0.000 1.197 31 A HN 0.837 nan 8.150 nan 0.000 0.484 32 F N 0.990 120.949 119.950 0.014 0.000 2.274 32 F HA 0.231 4.758 4.527 0.000 0.000 0.288 32 F C -0.096 175.718 175.800 0.024 0.000 1.069 32 F CA 0.928 58.947 58.000 0.031 0.000 1.343 32 F CB 0.388 39.413 39.000 0.042 0.000 1.089 32 F HN 0.523 nan 8.300 nan 0.000 0.517 33 D N -1.280 119.091 120.400 -0.049 0.000 2.596 33 D HA 0.242 4.882 4.640 -0.000 0.000 0.262 33 D C -2.319 173.964 176.300 -0.029 0.000 1.210 33 D CA -1.249 52.662 54.000 -0.148 0.000 0.873 33 D CB 1.527 42.205 40.800 -0.205 0.000 1.408 33 D HN -0.246 nan 8.370 nan 0.000 0.441 34 P HA 0.031 nan 4.420 nan 0.000 0.269 34 P C 0.526 177.827 177.300 0.001 0.000 1.376 34 P CA 0.729 63.821 63.100 -0.013 0.000 0.775 34 P CB 0.151 31.838 31.700 -0.020 0.000 1.345 35 S N -2.785 112.925 115.700 0.016 0.000 3.148 35 S HA 0.303 4.773 4.470 -0.000 0.000 0.246 35 S C 0.834 175.462 174.600 0.047 0.000 1.041 35 S CA -0.264 57.953 58.200 0.028 0.000 0.813 35 S CB 0.282 63.502 63.200 0.033 0.000 0.813 35 S HN -0.119 nan 8.310 nan 0.000 0.546 36 R N 1.500 122.059 120.500 0.098 0.000 2.758 36 R HA 0.657 4.997 4.340 -0.000 0.000 0.265 36 R C -0.369 176.004 176.300 0.122 0.000 1.016 36 R CA -0.571 55.597 56.100 0.113 0.000 1.040 36 R CB 0.487 30.890 30.300 0.172 0.000 1.152 36 R HN 0.325 nan 8.270 nan 0.000 0.503 37 Q N 0.769 120.605 119.800 0.061 0.000 2.199 37 Q HA 0.153 4.493 4.340 -0.000 0.000 0.232 37 Q C 0.790 176.811 176.000 0.036 0.000 0.969 37 Q CA -0.570 55.238 55.803 0.009 0.000 0.925 37 Q CB 0.802 29.473 28.738 -0.112 0.000 1.198 37 Q HN 0.353 nan 8.270 nan 0.000 0.494 38 L N 0.781 122.007 121.223 0.005 0.000 2.187 38 L HA -0.072 4.268 4.340 -0.000 0.000 0.213 38 L C 0.093 177.064 176.870 0.168 0.000 1.100 38 L CA 1.552 56.448 54.840 0.092 0.000 0.765 38 L CB 0.082 42.246 42.059 0.175 0.000 0.904 38 L HN 0.604 nan 8.230 nan 0.000 0.437 39 W N -2.905 118.408 121.300 0.021 0.000 3.064 39 W HA 0.513 5.173 4.660 0.000 0.000 0.328 39 W C -1.148 175.402 176.519 0.051 0.000 1.210 39 W CA -0.489 56.867 57.345 0.019 0.000 1.178 39 W CB -0.049 29.413 29.460 0.004 0.000 1.416 39 W HN -0.084 nan 8.180 nan 0.000 0.568 40 S N 0.693 116.627 115.700 0.390 0.000 2.618 40 S HA 0.818 5.288 4.470 -0.000 0.000 0.277 40 S C -1.281 173.548 174.600 0.382 0.000 1.138 40 S CA -0.710 57.651 58.200 0.269 0.000 0.844 40 S CB 2.323 65.629 63.200 0.175 0.000 1.127 40 S HN 0.964 nan 8.310 nan 0.000 0.474 41 S N 0.151 116.029 115.700 0.297 0.000 2.550 41 S HA 0.789 5.259 4.470 -0.000 0.000 0.270 41 S C -1.363 173.303 174.600 0.109 0.000 1.145 41 S CA -0.817 57.501 58.200 0.196 0.000 0.852 41 S CB 0.905 64.231 63.200 0.210 0.000 1.119 41 S HN 1.420 nan 8.310 nan 0.000 0.465 42 I N -0.160 120.436 120.570 0.044 0.000 3.095 42 I HA 0.689 4.859 4.170 -0.000 0.000 0.310 42 I C -1.848 174.301 176.117 0.054 0.000 1.196 42 I CA -1.164 60.184 61.300 0.081 0.000 0.985 42 I CB 1.493 39.632 38.000 0.231 0.000 1.250 42 I HN 0.590 nan 8.210 nan 0.000 0.446 43 Y N 1.984 122.408 120.300 0.207 0.000 2.376 43 Y HA 0.677 5.227 4.550 -0.000 0.000 0.325 43 Y C -0.737 175.330 175.900 0.279 0.000 1.199 43 Y CA -0.303 57.920 58.100 0.204 0.000 1.206 43 Y CB 1.640 40.178 38.460 0.130 0.000 1.229 43 Y HN 0.507 nan 8.280 nan 0.000 0.480 44 F N 3.831 123.929 119.950 0.245 0.000 2.588 44 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 44 F C -2.091 173.804 175.800 0.158 0.000 1.134 44 F CA -0.986 57.118 58.000 0.173 0.000 0.961 44 F CB 1.163 40.157 39.000 -0.009 0.000 1.239 44 F HN 0.414 nan 8.300 nan 0.000 0.448 45 L N 6.837 127.799 121.223 -0.435 0.000 2.408 45 L HA 0.667 5.007 4.340 -0.000 0.000 0.268 45 L C -1.931 174.858 176.870 -0.134 0.000 0.986 45 L CA -0.711 54.037 54.840 -0.153 0.000 0.820 45 L CB 1.440 43.463 42.059 -0.061 0.000 1.303 45 L HN 0.631 nan 8.230 nan 0.000 0.411 46 L N 3.917 125.189 121.223 0.081 0.000 2.492 46 L HA 0.740 5.080 4.340 -0.000 0.000 0.263 46 L C -0.170 176.824 176.870 0.206 0.000 1.062 46 L CA -0.411 54.527 54.840 0.164 0.000 0.817 46 L CB 1.360 43.552 42.059 0.223 0.000 1.441 46 L HN 0.818 nan 8.230 nan 0.000 0.493 47 R N -1.228 119.399 120.500 0.211 0.000 2.739 47 R HA 0.183 4.523 4.340 -0.000 0.000 0.266 47 R C -1.401 175.004 176.300 0.176 0.000 1.044 47 R CA -0.521 55.708 56.100 0.215 0.000 0.885 47 R CB 0.869 31.296 30.300 0.211 0.000 1.260 47 R HN 0.625 nan 8.270 nan 0.000 0.477 48 T N 1.544 116.191 114.554 0.156 0.000 2.891 48 T HA 0.221 4.571 4.350 -0.000 0.000 0.296 48 T C 1.141 175.912 174.700 0.118 0.000 1.025 48 T CA 2.020 64.194 62.100 0.123 0.000 1.149 48 T CB 0.335 69.267 68.868 0.107 0.000 1.007 48 T HN 0.903 nan 8.240 nan 0.000 0.528 49 G N 2.438 111.299 108.800 0.103 0.000 2.136 49 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.242 49 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.242 49 G C -0.200 174.769 174.900 0.115 0.000 0.989 49 G CA -0.235 44.925 45.100 0.099 0.000 0.682 49 G HN 0.651 nan 8.290 nan 0.000 0.522 50 E N -0.791 119.483 120.200 0.123 0.000 2.308 50 E HA 0.684 5.034 4.350 -0.000 0.000 0.275 50 E C -0.139 176.531 176.600 0.115 0.000 0.890 50 E CA -0.069 56.413 56.400 0.137 0.000 0.754 50 E CB 2.663 32.466 29.700 0.173 0.000 1.207 50 E HN 1.063 nan 8.360 nan 0.000 0.426 51 V N -0.979 118.986 119.914 0.087 0.000 3.188 51 V HA 0.653 4.773 4.120 -0.000 0.000 0.305 51 V C -0.673 175.458 176.094 0.062 0.000 1.232 51 V CA -0.817 61.500 62.300 0.030 0.000 1.043 51 V CB 2.083 33.823 31.823 -0.139 0.000 1.068 51 V HN 0.523 nan 8.190 nan 0.000 0.439 52 S N 1.121 116.892 115.700 0.118 0.000 2.464 52 S HA 0.469 4.939 4.470 -0.000 0.000 0.313 52 S C -0.053 174.568 174.600 0.037 0.000 1.078 52 S CA -0.293 58.036 58.200 0.216 0.000 1.096 52 S CB -1.112 62.270 63.200 0.304 0.000 1.032 52 S HN 0.936 nan 8.310 nan 0.000 0.498 53 H N 2.602 121.738 119.070 0.111 0.000 2.998 53 H HA 0.094 4.650 4.556 -0.000 0.000 0.353 53 H C 0.032 175.410 175.328 0.083 0.000 1.099 53 H CA 0.613 56.717 56.048 0.094 0.000 1.393 53 H CB 0.092 29.957 29.762 0.171 0.000 1.343 53 H HN 0.558 nan 8.280 nan 0.000 0.609 54 F N 2.368 122.396 119.950 0.130 0.000 2.608 54 F HA 0.089 4.616 4.527 -0.000 0.000 0.380 54 F C 0.945 176.801 175.800 0.094 0.000 1.083 54 F CA 0.997 58.978 58.000 -0.032 0.000 1.266 54 F CB 0.027 39.008 39.000 -0.032 0.000 1.076 54 F HN 0.747 nan 8.300 nan 0.000 0.574 55 H N 0.462 119.625 119.070 0.155 0.000 2.905 55 H HA 0.684 5.240 4.556 -0.000 0.000 0.280 55 H C -1.342 174.016 175.328 0.050 0.000 1.445 55 H CA -1.531 54.564 56.048 0.080 0.000 1.165 55 H CB 1.254 30.843 29.762 -0.287 0.000 1.857 55 H HN 0.535 nan 8.280 nan 0.000 0.567 56 R N 0.924 121.552 120.500 0.214 0.000 2.584 56 R HA 0.489 4.829 4.340 -0.000 0.000 0.276 56 R C -1.892 174.582 176.300 0.289 0.000 1.046 56 R CA -0.789 55.487 56.100 0.293 0.000 0.906 56 R CB 1.671 32.223 30.300 0.420 0.000 1.215 56 R HN 0.462 nan 8.270 nan 0.000 0.449 57 L N 1.151 122.624 121.223 0.416 0.000 2.335 57 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 57 L C 1.233 178.277 176.870 0.290 0.000 1.016 57 L CA -0.254 54.821 54.840 0.392 0.000 0.805 57 L CB 1.555 43.901 42.059 0.477 0.000 1.311 57 L HN 0.768 nan 8.230 nan 0.000 0.456 58 T N -0.383 114.318 114.554 0.244 0.000 3.054 58 T HA 0.631 4.981 4.350 -0.000 0.000 0.255 58 T C -0.156 174.641 174.700 0.160 0.000 1.035 58 T CA 0.395 62.603 62.100 0.179 0.000 0.941 58 T CB -0.042 68.914 68.868 0.146 0.000 1.026 58 T HN 0.610 nan 8.240 nan 0.000 0.533 59 A N 0.647 123.579 122.820 0.186 0.000 2.539 59 A HA 0.655 4.975 4.320 -0.000 0.000 0.296 59 A C -1.235 176.436 177.584 0.146 0.000 1.073 59 A CA -0.853 51.266 52.037 0.138 0.000 0.700 59 A CB 1.067 20.135 19.000 0.114 0.000 1.296 59 A HN 0.239 nan 8.150 nan 0.000 0.405 60 D N 1.168 121.618 120.400 0.083 0.000 2.449 60 D HA 0.295 4.935 4.640 -0.000 0.000 0.236 60 D C 0.197 176.554 176.300 0.095 0.000 1.149 60 D CA 0.757 54.789 54.000 0.054 0.000 0.878 60 D CB 0.918 41.717 40.800 -0.002 0.000 1.198 60 D HN 0.640 nan 8.370 nan 0.000 0.446 64 Y N 2.380 122.746 120.300 0.109 0.000 2.354 64 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 64 Y C -0.333 175.512 175.900 -0.092 0.000 1.011 64 Y CA -1.135 56.947 58.100 -0.030 0.000 1.099 64 Y CB 1.424 39.755 38.460 -0.215 0.000 1.179 64 Y HN 0.229 nan 8.280 nan 0.000 0.442 65 F N 4.081 124.045 119.950 0.023 0.000 2.484 65 F HA 0.195 4.722 4.527 -0.000 0.000 0.360 65 F C 0.653 176.438 175.800 -0.026 0.000 1.101 65 F CA 0.586 58.602 58.000 0.026 0.000 1.251 65 F CB 0.592 39.621 39.000 0.049 0.000 1.132 65 F HN 0.655 nan 8.300 nan 0.000 0.570 66 H N 3.822 122.554 119.070 -0.564 0.000 2.657 66 H HA 0.559 5.115 4.556 -0.000 0.000 0.262 66 H C 0.267 175.340 175.328 -0.424 0.000 0.965 66 H CA 0.845 56.725 56.048 -0.279 0.000 1.184 66 H CB 0.654 30.351 29.762 -0.108 0.000 1.443 66 H HN 0.615 nan 8.280 nan 0.000 0.462 67 A N -0.832 121.508 122.820 -0.800 0.000 2.457 67 A HA 0.511 4.831 4.320 -0.000 0.000 0.305 67 A C 0.200 177.494 177.584 -0.483 0.000 1.110 67 A CA 0.117 51.913 52.037 -0.401 0.000 0.616 67 A CB 0.080 19.065 19.000 -0.025 0.000 1.371 67 A HN 0.555 nan 8.150 nan 0.000 0.525 68 G N -0.708 107.899 108.800 -0.322 0.000 2.598 68 G HA2 0.091 4.051 3.960 -0.000 0.000 0.269 68 G HA3 0.091 4.051 3.960 -0.000 0.000 0.269 68 G C 0.110 174.939 174.900 -0.119 0.000 1.289 68 G CA 0.809 45.503 45.100 -0.677 0.000 0.926 68 G HN 1.519 nan 8.290 nan 0.000 0.567 69 Q N 0.271 119.934 119.800 -0.227 0.000 2.414 69 Q HA 0.448 4.788 4.340 -0.000 0.000 0.288 69 Q C 1.225 177.325 176.000 0.166 0.000 1.086 69 Q CA 0.877 56.673 55.803 -0.013 0.000 0.943 69 Q CB 0.491 29.206 28.738 -0.039 0.000 1.282 69 Q HN 1.196 nan 8.270 nan 0.000 0.438 70 S N 1.657 117.381 115.700 0.040 0.000 2.632 70 S HA 0.674 5.144 4.470 -0.000 0.000 0.267 70 S C -0.386 174.237 174.600 0.038 0.000 1.276 70 S CA -0.798 57.381 58.200 -0.035 0.000 0.998 70 S CB 0.635 63.717 63.200 -0.196 0.000 0.953 70 S HN 0.485 nan 8.310 nan 0.000 0.547 71 L N 0.477 121.714 121.223 0.024 0.000 2.354 71 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 71 L C -0.447 176.345 176.870 -0.130 0.000 1.008 71 L CA -0.816 54.033 54.840 0.015 0.000 0.819 71 L CB 2.534 44.670 42.059 0.128 0.000 1.339 71 L HN 0.653 nan 8.230 nan 0.000 0.420 72 T N 2.711 117.162 114.554 -0.173 0.000 2.756 72 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 72 T C -0.130 174.286 174.700 -0.472 0.000 0.985 72 T CA -0.210 61.654 62.100 -0.394 0.000 0.955 72 T CB 0.637 69.217 68.868 -0.480 0.000 0.930 72 T HN 0.251 nan 8.240 nan 0.000 0.451 73 I N 4.456 124.664 120.570 -0.604 0.000 2.304 73 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 73 I C -0.359 175.409 176.117 -0.580 0.000 1.018 73 I CA -0.651 60.295 61.300 -0.589 0.000 1.260 73 I CB 0.477 37.974 38.000 -0.839 0.000 1.390 73 I HN 0.586 nan 8.210 nan 0.000 0.475 77 S N 5.338 120.940 115.700 -0.164 0.000 2.632 77 S HA 0.464 4.934 4.470 -0.000 0.000 0.267 77 S C -1.664 172.916 174.600 -0.033 0.000 1.276 77 S CA -0.946 57.215 58.200 -0.065 0.000 0.998 77 S CB 0.963 64.143 63.200 -0.034 0.000 0.953 77 S HN 0.551 nan 8.310 nan 0.000 0.547 78 P HA -0.109 nan 4.420 nan 0.000 0.218 78 P C 0.514 177.903 177.300 0.148 0.000 1.148 78 P CA 1.296 64.460 63.100 0.106 0.000 0.822 78 P CB -0.095 31.654 31.700 0.082 0.000 0.784 79 E N -1.161 119.091 120.200 0.087 0.000 2.502 79 E HA 0.208 4.558 4.350 -0.000 0.000 0.194 79 E C 1.482 178.150 176.600 0.114 0.000 1.062 79 E CA 0.801 57.255 56.400 0.090 0.000 0.867 79 E CB -0.716 29.013 29.700 0.048 0.000 0.888 79 E HN 0.310 nan 8.360 nan 0.000 0.510 80 G N 0.953 109.799 108.800 0.077 0.000 2.179 80 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 80 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 80 G C -0.012 174.899 174.900 0.018 0.000 0.990 80 G CA -0.085 45.029 45.100 0.025 0.000 0.646 80 G HN 0.301 nan 8.290 nan 0.000 0.517 81 E N 0.645 120.827 120.200 -0.030 0.000 2.081 81 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 81 E C 0.257 176.786 176.600 -0.117 0.000 1.180 81 E CA -0.684 55.700 56.400 -0.027 0.000 0.926 81 E CB 0.143 29.830 29.700 -0.022 0.000 1.035 81 E HN 0.350 nan 8.360 nan 0.000 0.418 82 L N 5.648 126.777 121.223 -0.155 0.000 2.325 82 L HA 0.211 4.551 4.340 -0.000 0.000 0.284 82 L C -0.178 176.616 176.870 -0.127 0.000 1.089 82 L CA 0.339 55.009 54.840 -0.282 0.000 0.836 82 L CB 0.650 42.361 42.059 -0.579 0.000 1.184 82 L HN 0.463 nan 8.230 nan 0.000 0.444 83 T N 1.045 115.529 114.554 -0.116 0.000 2.927 83 T HA 0.943 5.293 4.350 -0.000 0.000 0.286 83 T C -0.017 174.576 174.700 -0.179 0.000 1.040 83 T CA -0.092 61.937 62.100 -0.119 0.000 1.010 83 T CB 1.802 70.607 68.868 -0.104 0.000 1.177 83 T HN 0.744 nan 8.240 nan 0.000 0.546 84 T N -2.679 111.719 114.554 -0.261 0.000 2.816 84 T HA 0.814 5.164 4.350 -0.000 0.000 0.299 84 T C -1.165 173.236 174.700 -0.498 0.000 1.230 84 T CA -0.814 61.022 62.100 -0.440 0.000 1.007 84 T CB 1.415 69.966 68.868 -0.527 0.000 1.289 84 T HN 1.535 nan 8.240 nan 0.000 0.508 85 A N 1.257 123.667 122.820 -0.685 0.000 2.517 85 A HA 0.690 5.010 4.320 -0.000 0.000 0.297 85 A C -1.155 176.061 177.584 -0.614 0.000 1.050 85 A CA -0.883 50.713 52.037 -0.735 0.000 0.694 85 A CB 1.752 19.851 19.000 -1.502 0.000 1.277 85 A HN 0.641 nan 8.150 nan 0.000 0.400 86 Q N 1.007 120.567 119.800 -0.400 0.000 2.274 86 Q HA 0.468 4.808 4.340 -0.000 0.000 0.256 86 Q C -1.237 174.615 176.000 -0.247 0.000 0.927 86 Q CA -0.270 55.349 55.803 -0.305 0.000 0.939 86 Q CB 1.900 30.500 28.738 -0.229 0.000 1.201 86 Q HN 0.650 nan 8.270 nan 0.000 0.426 87 L N 1.823 122.920 121.223 -0.211 0.000 2.325 87 L HA 0.798 5.138 4.340 -0.000 0.000 0.281 87 L C -0.124 176.596 176.870 -0.250 0.000 1.004 87 L CA 0.188 54.956 54.840 -0.121 0.000 0.823 87 L CB 1.425 43.503 42.059 0.031 0.000 1.236 87 L HN 0.714 nan 8.230 nan 0.000 0.415 88 G N 3.425 111.961 108.800 -0.441 0.000 2.335 88 G HA2 0.159 4.119 3.960 -0.000 0.000 0.291 88 G HA3 0.159 4.119 3.960 -0.000 0.000 0.291 88 G C -0.378 174.128 174.900 -0.656 0.000 1.261 88 G CA -0.457 44.031 45.100 -1.019 0.000 0.871 88 G HN 0.494 nan 8.290 nan 0.000 0.491 89 L N -0.144 120.722 121.223 -0.594 0.000 2.470 89 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 89 L C 0.904 177.673 176.870 -0.169 0.000 1.071 89 L CA -0.013 54.670 54.840 -0.262 0.000 0.850 89 L CB 0.174 42.144 42.059 -0.149 0.000 1.040 89 L HN 0.450 nan 8.230 nan 0.000 0.475 90 D N 1.885 122.174 120.400 -0.186 0.000 2.483 90 D HA -0.039 4.601 4.640 -0.000 0.000 0.261 90 D C 1.311 177.547 176.300 -0.106 0.000 1.318 90 D CA 0.315 54.241 54.000 -0.123 0.000 1.201 90 D CB 0.381 41.108 40.800 -0.120 0.000 1.127 90 D HN 0.209 nan 8.370 nan 0.000 0.519 91 L N 2.367 123.540 121.223 -0.083 0.000 2.127 91 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 91 L C 2.560 179.395 176.870 -0.059 0.000 1.089 91 L CA 1.066 55.865 54.840 -0.067 0.000 0.757 91 L CB -0.417 41.612 42.059 -0.049 0.000 0.899 91 L HN 0.335 nan 8.230 nan 0.000 0.434 92 A N 0.416 123.203 122.820 -0.054 0.000 1.859 92 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 92 A C 1.642 179.194 177.584 -0.054 0.000 1.198 92 A CA 1.524 53.533 52.037 -0.047 0.000 0.629 92 A CB -0.754 18.221 19.000 -0.041 0.000 0.830 92 A HN 0.376 nan 8.150 nan 0.000 0.446 93 A N -1.849 120.933 122.820 -0.064 0.000 2.310 93 A HA 0.469 4.789 4.320 -0.000 0.000 0.260 93 A C 1.743 179.278 177.584 -0.082 0.000 1.112 93 A CA 0.265 52.259 52.037 -0.072 0.000 0.804 93 A CB -0.590 18.362 19.000 -0.080 0.000 1.081 93 A HN 0.996 nan 8.150 nan 0.000 0.499 94 G N -0.686 108.061 108.800 -0.088 0.000 2.517 94 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.222 94 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.222 94 G C 0.540 175.377 174.900 -0.105 0.000 1.109 94 G CA 1.083 46.126 45.100 -0.095 0.000 0.746 94 G HN 0.860 nan 8.290 nan 0.000 0.576 95 E N -0.510 119.615 120.200 -0.126 0.000 2.598 95 E HA 0.212 4.562 4.350 -0.000 0.000 0.273 95 E C 0.303 176.832 176.600 -0.119 0.000 1.029 95 E CA 0.575 56.886 56.400 -0.147 0.000 0.985 95 E CB 0.298 29.887 29.700 -0.185 0.000 0.988 95 E HN 0.193 nan 8.360 nan 0.000 0.460 96 R N 1.595 122.024 120.500 -0.118 0.000 2.663 96 R HA 0.226 4.566 4.340 -0.000 0.000 0.267 96 R C -2.538 173.720 176.300 -0.070 0.000 1.038 96 R CA -1.377 54.678 56.100 -0.074 0.000 0.886 96 R CB 1.430 31.710 30.300 -0.034 0.000 1.249 96 R HN 0.185 nan 8.270 nan 0.000 0.463 97 P HA 0.214 nan 4.420 nan 0.000 0.261 97 P C -1.235 176.100 177.300 0.059 0.000 1.352 97 P CA 0.088 63.214 63.100 0.043 0.000 0.891 97 P CB 0.638 32.391 31.700 0.088 0.000 1.383 98 Q N -0.168 119.628 119.800 -0.006 0.000 2.334 98 Q HA 0.409 4.749 4.340 -0.000 0.000 0.249 98 Q C -1.731 174.231 176.000 -0.064 0.000 0.909 98 Q CA -0.530 55.206 55.803 -0.112 0.000 0.823 98 Q CB 1.662 30.275 28.738 -0.209 0.000 1.353 98 Q HN -0.023 nan 8.270 nan 0.000 0.433 99 F N 2.527 122.376 119.950 -0.167 0.000 2.556 99 F HA 0.645 5.172 4.527 -0.000 0.000 0.327 99 F C -1.549 174.136 175.800 -0.192 0.000 1.059 99 F CA -1.070 56.809 58.000 -0.201 0.000 0.953 99 F CB 1.312 40.148 39.000 -0.274 0.000 1.227 99 F HN 0.450 nan 8.300 nan 0.000 0.478 100 L N 7.329 127.759 121.223 -1.322 0.000 2.366 100 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 100 L C -1.512 174.879 176.870 -0.797 0.000 1.010 100 L CA -0.753 53.639 54.840 -0.748 0.000 0.879 100 L CB 1.148 42.885 42.059 -0.536 0.000 1.228 100 L HN 0.552 nan 8.230 nan 0.000 0.439 101 V N 7.830 127.508 119.914 -0.394 0.000 2.389 101 V HA 0.503 4.623 4.120 -0.000 0.000 0.264 101 V C -1.997 173.917 176.094 -0.300 0.000 1.049 101 V CA -1.394 60.694 62.300 -0.353 0.000 0.932 101 V CB 1.008 32.353 31.823 -0.797 0.000 1.011 101 V HN 0.633 nan 8.190 nan 0.000 0.475 102 P HA 0.274 nan 4.420 nan 0.000 0.277 102 P C -1.010 176.281 177.300 -0.015 0.000 1.240 102 P CA -0.652 62.390 63.100 -0.096 0.000 0.798 102 P CB 0.745 32.391 31.700 -0.089 0.000 0.979 103 K N 0.402 120.833 120.400 0.052 0.000 2.448 103 K HA 0.404 4.724 4.320 -0.000 0.000 0.278 103 K C 0.924 177.594 176.600 0.118 0.000 1.009 103 K CA 0.079 56.441 56.287 0.126 0.000 0.995 103 K CB -0.568 32.005 32.500 0.122 0.000 0.917 103 K HN 0.747 nan 8.250 nan 0.000 0.481 104 G N 1.260 110.159 108.800 0.165 0.000 2.231 104 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 104 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 104 G C 0.163 175.147 174.900 0.141 0.000 0.996 104 G CA -0.178 45.006 45.100 0.140 0.000 0.645 104 G HN 1.080 nan 8.290 nan 0.000 0.498 105 C N 0.247 119.647 119.300 0.166 0.000 2.399 105 C HA 0.884 5.344 4.460 -0.000 0.000 0.348 105 C C 0.620 175.764 174.990 0.257 0.000 1.183 105 C CA -1.643 57.465 59.018 0.148 0.000 2.023 105 C CB 1.031 28.826 27.740 0.090 0.000 2.361 105 C HN 0.412 nan 8.230 nan 0.000 0.521 106 I N 3.077 123.738 120.570 0.151 0.000 2.304 106 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 106 I C -0.174 176.174 176.117 0.383 0.000 1.018 106 I CA 0.071 61.459 61.300 0.147 0.000 1.260 106 I CB 0.386 38.272 38.000 -0.190 0.000 1.390 106 I HN 0.780 nan 8.210 nan 0.000 0.475 107 F N 4.249 124.201 119.950 0.002 0.000 2.654 107 F HA 1.023 5.550 4.527 -0.000 0.000 0.334 107 F C 0.108 175.536 175.800 -0.619 0.000 1.078 107 F CA -1.023 56.863 58.000 -0.190 0.000 0.986 107 F CB 1.225 40.099 39.000 -0.210 0.000 1.362 107 F HN 0.429 nan 8.300 nan 0.000 0.498 108 G N -0.556 107.911 108.800 -0.554 0.000 2.619 108 G HA2 0.599 4.559 3.960 -0.000 0.000 0.305 108 G HA3 0.599 4.559 3.960 -0.000 0.000 0.305 108 G C -1.824 172.942 174.900 -0.223 0.000 1.330 108 G CA -0.429 44.317 45.100 -0.589 0.000 0.789 108 G HN 1.199 nan 8.290 nan 0.000 0.487 109 S N -2.073 113.564 115.700 -0.105 0.000 2.597 109 S HA 0.844 5.314 4.470 -0.000 0.000 0.274 109 S C -0.862 173.795 174.600 0.096 0.000 1.132 109 S CA 0.738 58.970 58.200 0.053 0.000 0.835 109 S CB 1.070 64.296 63.200 0.043 0.000 1.092 109 S HN 2.425 nan 8.310 nan 0.000 0.457 113 Q N 0.584 120.399 119.800 0.026 0.000 2.534 113 Q HA 0.334 4.674 4.340 -0.000 0.000 0.290 113 Q C -1.880 174.146 176.000 0.044 0.000 0.991 113 Q CA -0.598 55.223 55.803 0.029 0.000 0.783 113 Q CB 1.440 30.188 28.738 0.016 0.000 1.470 113 Q HN -0.038 nan 8.270 nan 0.000 0.406 114 D N -0.163 120.267 120.400 0.051 0.000 2.354 114 D HA 0.464 5.104 4.640 -0.000 0.000 0.238 114 D C 0.836 177.188 176.300 0.086 0.000 1.250 114 D CA 1.758 55.801 54.000 0.072 0.000 0.911 114 D CB 0.487 41.329 40.800 0.070 0.000 1.163 114 D HN 0.708 nan 8.370 nan 0.000 0.456 115 G N -0.749 108.131 108.800 0.132 0.000 2.952 115 G HA2 0.037 3.997 3.960 -0.000 0.000 0.226 115 G HA3 0.037 3.997 3.960 -0.000 0.000 0.226 115 G C -0.625 174.471 174.900 0.327 0.000 1.462 115 G CA 0.059 45.288 45.100 0.216 0.000 1.157 115 G HN 0.860 nan 8.290 nan 0.000 0.544 116 F N -1.235 118.752 119.950 0.061 0.000 2.858 116 F HA 0.853 5.380 4.527 -0.000 0.000 0.319 116 F C -0.762 175.054 175.800 0.027 0.000 1.166 116 F CA -0.483 57.539 58.000 0.036 0.000 0.899 116 F CB 1.298 40.299 39.000 0.002 0.000 1.332 116 F HN 0.886 nan 8.300 nan 0.000 0.461 117 S N 1.535 117.247 115.700 0.020 0.000 2.614 117 S HA 0.684 5.154 4.470 -0.000 0.000 0.275 117 S C -1.979 172.607 174.600 -0.023 0.000 1.161 117 S CA -0.487 57.645 58.200 -0.113 0.000 0.969 117 S CB 1.749 64.992 63.200 0.072 0.000 1.059 117 S HN 0.864 nan 8.310 nan 0.000 0.482 118 L N 4.533 125.634 121.223 -0.203 0.000 2.329 118 L HA 0.909 5.249 4.340 -0.000 0.000 0.279 118 L C -1.041 175.778 176.870 -0.086 0.000 1.014 118 L CA -0.208 54.534 54.840 -0.164 0.000 0.814 118 L CB 1.439 43.224 42.059 -0.457 0.000 1.257 118 L HN 0.514 nan 8.230 nan 0.000 0.424 119 V N 2.622 122.622 119.914 0.144 0.000 3.206 119 V HA 0.903 5.023 4.120 -0.000 0.000 0.305 119 V C -0.208 176.039 176.094 0.256 0.000 1.257 119 V CA -0.348 62.033 62.300 0.135 0.000 1.057 119 V CB 2.275 34.220 31.823 0.202 0.000 1.075 119 V HN 0.864 nan 8.190 nan 0.000 0.443 120 G N -0.112 108.723 108.800 0.057 0.000 2.662 120 G HA2 0.642 4.602 3.960 -0.000 0.000 0.302 120 G HA3 0.642 4.602 3.960 -0.000 0.000 0.302 120 G C -1.072 173.816 174.900 -0.020 0.000 1.389 120 G CA -0.341 44.818 45.100 0.098 0.000 0.998 120 G HN 0.834 nan 8.290 nan 0.000 0.502 124 S N 4.201 119.965 115.700 0.107 0.000 2.404 124 S HA 0.148 4.618 4.470 -0.000 0.000 0.216 124 S C -1.531 173.075 174.600 0.010 0.000 1.039 124 S CA 1.941 60.184 58.200 0.072 0.000 1.062 124 S CB -0.755 62.423 63.200 -0.037 0.000 1.046 124 S HN 0.842 nan 8.310 nan 0.000 0.415 125 P HA 0.184 nan 4.420 nan 0.000 0.265 125 P C -0.213 177.119 177.300 0.054 0.000 1.222 125 P CA 0.243 63.274 63.100 -0.114 0.000 0.767 125 P CB 0.090 31.708 31.700 -0.137 0.000 0.801 126 G N 4.272 113.114 108.800 0.071 0.000 2.228 126 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.242 126 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.242 126 G C -0.298 174.679 174.900 0.128 0.000 0.987 126 G CA -0.292 44.866 45.100 0.097 0.000 0.893 126 G HN 0.418 nan 8.290 nan 0.000 0.418 127 F N 3.478 123.437 119.950 0.015 0.000 2.495 127 F HA 0.509 5.036 4.527 0.000 0.000 0.365 127 F C 0.920 176.688 175.800 -0.052 0.000 1.090 127 F CA 0.307 58.291 58.000 -0.027 0.000 1.235 127 F CB 1.032 39.988 39.000 -0.073 0.000 1.119 127 F HN 0.651 nan 8.300 nan 0.000 0.562 128 T N 2.543 116.491 114.554 -1.010 0.000 2.909 128 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 128 T C 0.120 174.127 174.700 -1.156 0.000 1.073 128 T CA -0.667 60.977 62.100 -0.760 0.000 0.999 128 T CB 0.738 69.441 68.868 -0.275 0.000 1.098 128 T HN 0.445 nan 8.240 nan 0.000 0.477 129 F N 0.860 120.405 119.950 -0.675 0.000 2.754 129 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 129 F C 1.362 177.091 175.800 -0.118 0.000 1.234 129 F CA 0.261 58.047 58.000 -0.357 0.000 1.460 129 F CB -0.175 38.749 39.000 -0.126 0.000 1.120 129 F HN 0.592 nan 8.300 nan 0.000 0.592 130 D N -0.798 119.562 120.400 -0.066 0.000 2.349 130 D HA -0.014 4.626 4.640 -0.000 0.000 0.214 130 D C 0.753 177.065 176.300 0.019 0.000 1.063 130 D CA 0.621 54.629 54.000 0.013 0.000 0.847 130 D CB 0.020 40.819 40.800 -0.001 0.000 0.933 130 D HN 0.181 nan 8.370 nan 0.000 0.513 131 D N -0.493 119.890 120.400 -0.029 0.000 2.538 131 D HA 0.077 4.717 4.640 -0.000 0.000 0.231 131 D C -0.408 176.043 176.300 0.252 0.000 1.229 131 D CA -0.276 53.773 54.000 0.082 0.000 0.828 131 D CB 0.514 41.351 40.800 0.061 0.000 1.035 131 D HN 0.108 nan 8.370 nan 0.000 0.495 132 F N 1.542 121.534 119.950 0.070 0.000 2.546 132 F HA 0.501 5.028 4.527 -0.000 0.000 0.320 132 F C -1.046 174.825 175.800 0.119 0.000 1.076 132 F CA -0.850 57.261 58.000 0.185 0.000 0.928 132 F CB 2.187 41.327 39.000 0.233 0.000 1.189 132 F HN -0.291 nan 8.300 nan 0.000 0.465 133 E N 5.516 125.279 120.200 -0.729 0.000 2.307 133 E HA 0.404 4.754 4.350 -0.000 0.000 0.280 133 E C -2.272 173.754 176.600 -0.958 0.000 0.900 133 E CA -0.685 55.316 56.400 -0.666 0.000 0.790 133 E CB 1.670 31.097 29.700 -0.456 0.000 1.261 133 E HN 0.703 nan 8.360 nan 0.000 0.405 134 L N 3.954 124.713 121.223 -0.773 0.000 2.400 134 L HA 0.702 5.042 4.340 -0.000 0.000 0.264 134 L C -1.432 175.100 176.870 -0.564 0.000 1.061 134 L CA -0.116 54.469 54.840 -0.425 0.000 0.799 134 L CB 0.912 42.937 42.059 -0.057 0.000 1.240 134 L HN 0.546 nan 8.230 nan 0.000 0.461 135 F N 0.386 120.366 119.950 0.049 0.000 2.569 135 F HA 0.407 4.934 4.527 -0.000 0.000 0.312 135 F C 0.228 176.069 175.800 0.067 0.000 1.109 135 F CA -0.645 57.385 58.000 0.050 0.000 0.919 135 F CB 1.895 40.926 39.000 0.051 0.000 1.211 135 F HN 0.353 nan 8.300 nan 0.000 0.446 136 S N 1.393 117.223 115.700 0.216 0.000 2.572 136 S HA 0.020 4.490 4.470 -0.000 0.000 0.279 136 S C 1.177 175.863 174.600 0.143 0.000 1.341 136 S CA -0.199 58.085 58.200 0.141 0.000 1.043 136 S CB 1.164 64.418 63.200 0.090 0.000 0.887 136 S HN 0.875 nan 8.310 nan 0.000 0.516 137 Q N 1.939 121.811 119.800 0.120 0.000 2.135 137 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 137 Q C 1.422 177.462 176.000 0.067 0.000 0.981 137 Q CA 2.064 57.930 55.803 0.104 0.000 0.856 137 Q CB -0.099 28.697 28.738 0.097 0.000 0.902 137 Q HN 0.831 nan 8.270 nan 0.000 0.425 138 E N 0.396 120.630 120.200 0.057 0.000 2.038 138 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 138 E C 1.814 178.429 176.600 0.025 0.000 1.000 138 E CA 1.532 57.953 56.400 0.035 0.000 0.803 138 E CB -0.382 29.337 29.700 0.031 0.000 0.750 138 E HN 0.500 nan 8.360 nan 0.000 0.448 139 A N 0.622 123.468 122.820 0.045 0.000 1.865 139 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 139 A C 2.170 179.741 177.584 -0.023 0.000 1.191 139 A CA 1.435 53.490 52.037 0.031 0.000 0.623 139 A CB -0.861 18.204 19.000 0.107 0.000 0.826 139 A HN 0.238 nan 8.150 nan 0.000 0.444 140 L N -0.840 120.384 121.223 0.001 0.000 2.549 140 L HA -0.104 4.236 4.340 -0.000 0.000 0.229 140 L C 2.021 178.878 176.870 -0.021 0.000 1.158 140 L CA 0.091 54.905 54.840 -0.044 0.000 0.842 140 L CB -0.247 41.780 42.059 -0.053 0.000 0.952 140 L HN 0.292 nan 8.230 nan 0.000 0.452 141 L N -0.879 120.334 121.223 -0.017 0.000 2.316 141 L HA 0.259 4.599 4.340 -0.000 0.000 0.207 141 L C 1.708 178.556 176.870 -0.036 0.000 1.070 141 L CA 0.663 55.498 54.840 -0.008 0.000 0.820 141 L CB -0.817 41.244 42.059 0.004 0.000 0.992 141 L HN 0.083 nan 8.230 nan 0.000 0.466 145 P HA -0.116 nan 4.420 nan 0.000 0.222 145 P C 1.678 178.936 177.300 -0.071 0.000 1.153 145 P CA 1.236 64.321 63.100 -0.025 0.000 0.798 145 P CB 0.401 32.078 31.700 -0.038 0.000 0.796 146 Q N -0.246 119.451 119.800 -0.170 0.000 2.515 146 Q HA -0.187 4.153 4.340 -0.000 0.000 0.215 146 Q C 0.081 175.839 176.000 -0.404 0.000 0.983 146 Q CA 1.677 57.290 55.803 -0.316 0.000 0.905 146 Q CB -1.396 27.071 28.738 -0.451 0.000 0.961 146 Q HN 0.485 nan 8.270 nan 0.000 0.503 147 H N -0.288 118.774 119.070 -0.014 0.000 2.510 147 H HA 0.254 4.810 4.556 -0.000 0.000 0.266 147 H C 1.332 176.639 175.328 -0.035 0.000 1.146 147 H CA -0.287 55.736 56.048 -0.040 0.000 0.993 147 H CB 0.831 30.534 29.762 -0.099 0.000 1.727 147 H HN 0.164 nan 8.280 nan 0.000 0.590 148 K N 1.596 122.026 120.400 0.050 0.000 2.052 148 K HA -0.268 4.052 4.320 -0.000 0.000 0.215 148 K C 2.199 178.820 176.600 0.035 0.000 1.053 148 K CA 1.733 58.039 56.287 0.033 0.000 0.934 148 K CB -0.179 32.329 32.500 0.014 0.000 0.717 148 K HN 0.359 nan 8.250 nan 0.000 0.450 149 A N 0.771 123.611 122.820 0.034 0.000 1.917 149 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 149 A C 2.307 179.894 177.584 0.006 0.000 1.182 149 A CA 2.074 54.125 52.037 0.023 0.000 0.633 149 A CB -0.886 18.130 19.000 0.026 0.000 0.819 149 A HN 0.335 nan 8.150 nan 0.000 0.448 150 V N -0.590 119.330 119.914 0.009 0.000 2.302 150 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 150 V C 2.372 178.476 176.094 0.016 0.000 1.036 150 V CA 2.105 64.369 62.300 -0.060 0.000 1.020 150 V CB -0.355 31.422 31.823 -0.076 0.000 0.657 150 V HN 0.298 nan 8.190 nan 0.000 0.453 151 V N 0.112 120.050 119.914 0.039 0.000 2.546 151 V HA -0.327 3.793 4.120 -0.000 0.000 0.254 151 V C 2.458 178.607 176.094 0.091 0.000 1.076 151 V CA 2.514 64.839 62.300 0.041 0.000 1.087 151 V CB -0.783 31.014 31.823 -0.043 0.000 0.674 151 V HN 0.648 nan 8.190 nan 0.000 0.470 152 Q N -0.963 118.869 119.800 0.053 0.000 2.378 152 Q HA -0.124 4.216 4.340 -0.000 0.000 0.205 152 Q C 1.870 177.898 176.000 0.046 0.000 0.954 152 Q CA 0.791 56.627 55.803 0.054 0.000 0.901 152 Q CB 0.203 28.963 28.738 0.036 0.000 0.981 152 Q HN 0.470 nan 8.270 nan 0.000 0.483 153 K N -0.755 119.648 120.400 0.006 0.000 2.354 153 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 153 K C 0.581 177.125 176.600 -0.094 0.000 1.038 153 K CA 0.311 56.574 56.287 -0.040 0.000 1.052 153 K CB 0.816 33.263 32.500 -0.088 0.000 0.861 153 K HN 0.070 nan 8.250 nan 0.000 0.535 154 L N 0.169 121.369 121.223 -0.039 0.000 3.110 154 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 154 L C -0.525 176.486 176.870 0.236 0.000 1.257 154 L CA -0.174 54.606 54.840 -0.100 0.000 1.038 154 L CB 0.587 42.485 42.059 -0.268 0.000 1.395 154 L HN -0.104 nan 8.230 nan 0.000 0.566 155 S N 0.047 115.934 115.700 0.312 0.000 2.537 155 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 155 S C -0.724 174.061 174.600 0.308 0.000 1.142 155 S CA -0.751 57.682 58.200 0.388 0.000 0.870 155 S CB 2.661 66.013 63.200 0.253 0.000 1.112 155 S HN 0.205 nan 8.310 nan 0.000 0.466 156 R N 1.864 122.501 120.500 0.227 0.000 2.670 156 R HA 0.534 4.874 4.340 -0.000 0.000 0.289 156 R C -2.826 173.525 176.300 0.084 0.000 0.965 156 R CA -2.287 53.886 56.100 0.122 0.000 0.899 156 R CB 1.392 31.708 30.300 0.027 0.000 1.173 156 R HN 0.359 nan 8.270 nan 0.000 0.456 157 P HA 0.037 nan 4.420 nan 0.000 0.269 157 P C -0.570 176.754 177.300 0.039 0.000 1.215 157 P CA 0.191 63.322 63.100 0.052 0.000 0.780 157 P CB 0.663 32.389 31.700 0.044 0.000 0.898 158 E N 0.000 120.222 120.200 0.036 0.000 2.725 158 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 158 E CA 0.000 56.417 56.400 0.028 0.000 0.976 158 E CB 0.000 29.712 29.700 0.021 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440