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 1t13_1_C DATA FIRST_RESID 12 DATA SEQUENCE SFKIAFIQAR WHADIVDEAR KSFVAELAAK TGGSVEVEIF DVPGAYEIPL DATA SEQUENCE HAKTLARTGR YAAIVGAAFV IDGGIYRHDF VATAVINGMM QVQLETEVPV DATA SEQUENCE LSVVLTPHHS KEHHDFFHAH FKVKGVEAAH AALQIVSERS RIAA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.604 174.600 0.007 0.000 1.055 12 S CA 0.000 58.127 58.200 -0.121 0.000 1.107 12 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 13 F N 0.930 120.894 119.950 0.023 0.000 2.779 13 F HA 0.773 5.300 4.527 -0.000 0.000 0.316 13 F C -1.368 174.468 175.800 0.061 0.000 1.164 13 F CA -1.141 56.877 58.000 0.031 0.000 0.924 13 F CB 0.677 39.702 39.000 0.041 0.000 1.348 13 F HN 0.518 nan 8.300 nan 0.000 0.467 14 K N 1.368 122.026 120.400 0.430 0.000 2.203 14 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 14 K C -1.398 175.565 176.600 0.604 0.000 0.944 14 K CA -0.733 55.783 56.287 0.382 0.000 0.829 14 K CB 2.601 35.202 32.500 0.169 0.000 1.125 14 K HN 0.622 nan 8.250 nan 0.000 0.430 15 I N 1.976 122.912 120.570 0.610 0.000 2.439 15 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 15 I C -0.435 175.976 176.117 0.490 0.000 1.021 15 I CA -0.841 60.801 61.300 0.570 0.000 1.091 15 I CB 1.925 40.282 38.000 0.594 0.000 1.242 15 I HN 0.645 nan 8.210 nan 0.000 0.439 16 A N 6.577 129.494 122.820 0.161 0.000 2.354 16 A HA 0.381 4.701 4.320 -0.000 0.000 0.281 16 A C -0.869 176.781 177.584 0.109 0.000 1.174 16 A CA 0.048 52.024 52.037 -0.101 0.000 0.828 16 A CB -0.082 18.277 19.000 -1.069 0.000 1.099 16 A HN 0.616 nan 8.150 nan 0.000 0.516 17 F N 4.593 124.660 119.950 0.196 0.000 2.307 17 F HA 0.487 5.014 4.527 -0.000 0.000 0.369 17 F C -0.265 175.642 175.800 0.178 0.000 1.076 17 F CA -0.733 57.321 58.000 0.090 0.000 1.149 17 F CB 0.440 39.490 39.000 0.083 0.000 1.410 17 F HN 0.460 nan 8.300 nan 0.000 0.481 18 I N 5.919 126.438 120.570 -0.084 0.000 2.396 18 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 18 I C -0.438 175.618 176.117 -0.101 0.000 1.056 18 I CA -0.216 61.100 61.300 0.026 0.000 1.365 18 I CB 0.898 38.873 38.000 -0.042 0.000 1.407 18 I HN 0.526 nan 8.210 nan 0.000 0.509 19 Q N 6.185 126.047 119.800 0.102 0.000 2.330 19 Q HA 0.760 5.100 4.340 -0.000 0.000 0.269 19 Q C -0.913 175.164 176.000 0.128 0.000 1.022 19 Q CA -0.985 54.890 55.803 0.119 0.000 0.796 19 Q CB 2.117 31.050 28.738 0.325 0.000 1.271 19 Q HN 0.675 nan 8.270 nan 0.000 0.450 20 A N 2.709 125.602 122.820 0.122 0.000 2.406 20 A HA 0.219 4.539 4.320 -0.000 0.000 0.243 20 A C 0.567 178.277 177.584 0.209 0.000 1.082 20 A CA -0.411 51.720 52.037 0.158 0.000 0.786 20 A CB 0.348 19.450 19.000 0.170 0.000 1.029 20 A HN 0.820 nan 8.150 nan 0.000 0.495 21 R N -0.366 120.277 120.500 0.238 0.000 2.308 21 R HA 0.023 4.363 4.340 -0.000 0.000 0.202 21 R C -0.747 175.678 176.300 0.208 0.000 0.898 21 R CA -0.152 56.063 56.100 0.192 0.000 1.046 21 R CB -0.120 30.251 30.300 0.118 0.000 1.026 21 R HN 0.761 nan 8.270 nan 0.000 0.512 22 W N 2.640 123.962 121.300 0.037 0.000 2.210 22 W HA 0.051 4.711 4.660 -0.000 0.000 0.330 22 W C 0.926 177.466 176.519 0.036 0.000 1.334 22 W CA 0.739 58.053 57.345 -0.052 0.000 1.227 22 W CB 0.109 29.566 29.460 -0.004 0.000 1.178 22 W HN 0.304 nan 8.180 nan 0.000 0.560 23 H N 0.886 120.117 119.070 0.268 0.000 2.741 23 H HA -0.264 4.292 4.556 -0.000 0.000 0.305 23 H C 1.448 176.857 175.328 0.134 0.000 1.169 23 H CA 0.794 56.975 56.048 0.221 0.000 1.144 23 H CB -1.646 28.331 29.762 0.359 0.000 1.397 23 H HN 0.624 nan 8.280 nan 0.000 0.409 24 A N 1.263 124.183 122.820 0.166 0.000 1.884 24 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 24 A C 2.348 179.999 177.584 0.112 0.000 1.197 24 A CA 2.366 54.484 52.037 0.135 0.000 0.637 24 A CB -0.348 18.709 19.000 0.094 0.000 0.827 24 A HN 0.666 nan 8.150 nan 0.000 0.450 25 D N 0.146 120.624 120.400 0.130 0.000 2.190 25 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 25 D C 1.722 178.085 176.300 0.106 0.000 0.992 25 D CA 1.779 55.877 54.000 0.164 0.000 0.854 25 D CB -0.611 40.341 40.800 0.252 0.000 0.936 25 D HN 0.581 nan 8.370 nan 0.000 0.462 26 I N 0.089 120.639 120.570 -0.034 0.000 2.296 26 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 26 I C 2.625 178.476 176.117 -0.443 0.000 1.087 26 I CA 0.314 61.379 61.300 -0.392 0.000 1.393 26 I CB -0.072 37.469 38.000 -0.764 0.000 1.093 26 I HN -0.112 nan 8.210 nan 0.000 0.421 27 V N 1.153 120.926 119.914 -0.234 0.000 2.324 27 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 27 V C 2.105 178.316 176.094 0.194 0.000 1.060 27 V CA 2.083 64.439 62.300 0.094 0.000 1.042 27 V CB -0.768 31.181 31.823 0.211 0.000 0.650 27 V HN 0.412 nan 8.190 nan 0.000 0.450 28 D N -0.191 120.274 120.400 0.109 0.000 2.127 28 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 28 D C 2.257 178.590 176.300 0.056 0.000 1.000 28 D CA 1.402 55.459 54.000 0.094 0.000 0.839 28 D CB -0.346 40.498 40.800 0.072 0.000 0.955 28 D HN 0.409 nan 8.370 nan 0.000 0.446 29 E N 0.564 120.753 120.200 -0.018 0.000 2.147 29 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 29 E C 2.049 178.674 176.600 0.043 0.000 1.005 29 E CA 1.096 57.452 56.400 -0.074 0.000 0.810 29 E CB -0.451 29.077 29.700 -0.286 0.000 0.736 29 E HN 0.298 nan 8.360 nan 0.000 0.460 30 A N 1.501 124.442 122.820 0.203 0.000 1.865 30 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 30 A C 2.270 179.960 177.584 0.176 0.000 1.191 30 A CA 2.012 54.193 52.037 0.241 0.000 0.623 30 A CB -0.576 18.672 19.000 0.414 0.000 0.826 30 A HN 0.230 nan 8.150 nan 0.000 0.444 31 R N 0.009 120.584 120.500 0.125 0.000 2.088 31 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 31 R C 2.162 178.343 176.300 -0.197 0.000 1.136 31 R CA 1.985 57.881 56.100 -0.339 0.000 0.926 31 R CB -0.399 29.688 30.300 -0.355 0.000 0.837 31 R HN 0.501 nan 8.270 nan 0.000 0.429 32 K N 0.212 120.557 120.400 -0.090 0.000 2.077 32 K HA -0.217 4.103 4.320 -0.000 0.000 0.213 32 K C 2.311 178.885 176.600 -0.044 0.000 1.051 32 K CA 1.966 58.216 56.287 -0.062 0.000 0.929 32 K CB -0.438 32.042 32.500 -0.035 0.000 0.715 32 K HN 0.200 nan 8.250 nan 0.000 0.451 33 S N 0.523 116.212 115.700 -0.018 0.000 2.356 33 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 33 S C 1.788 176.392 174.600 0.005 0.000 1.032 33 S CA 1.037 59.228 58.200 -0.015 0.000 1.005 33 S CB -0.341 62.851 63.200 -0.014 0.000 0.867 33 S HN 0.342 nan 8.310 nan 0.000 0.449 34 F N 2.161 122.045 119.950 -0.109 0.000 2.069 34 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 34 F C 2.188 177.932 175.800 -0.093 0.000 1.113 34 F CA 1.873 59.823 58.000 -0.083 0.000 1.214 34 F CB -0.788 38.164 39.000 -0.080 0.000 0.978 34 F HN 0.066 nan 8.300 nan 0.000 0.474 35 V N 0.568 120.445 119.914 -0.062 0.000 2.332 35 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 35 V C 2.695 178.704 176.094 -0.141 0.000 1.055 35 V CA 1.760 63.985 62.300 -0.124 0.000 1.038 35 V CB -1.678 30.097 31.823 -0.080 0.000 0.651 35 V HN 0.520 nan 8.190 nan 0.000 0.450 36 A N -0.506 122.251 122.820 -0.104 0.000 1.845 36 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 36 A C 2.254 179.776 177.584 -0.103 0.000 1.195 36 A CA 1.787 53.773 52.037 -0.085 0.000 0.616 36 A CB -0.616 18.347 19.000 -0.061 0.000 0.832 36 A HN 0.468 nan 8.150 nan 0.000 0.443 37 E N -0.031 120.098 120.200 -0.119 0.000 2.086 37 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 37 E C 2.086 178.609 176.600 -0.128 0.000 1.012 37 E CA 1.258 57.595 56.400 -0.105 0.000 0.812 37 E CB -0.496 29.131 29.700 -0.121 0.000 0.743 37 E HN 0.640 nan 8.360 nan 0.000 0.453 38 L N 0.083 121.160 121.223 -0.243 0.000 2.042 38 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 38 L C 2.556 179.336 176.870 -0.150 0.000 1.076 38 L CA 1.247 55.947 54.840 -0.234 0.000 0.749 38 L CB -0.579 41.268 42.059 -0.353 0.000 0.893 38 L HN 0.100 nan 8.230 nan 0.000 0.432 39 A N 0.127 122.869 122.820 -0.130 0.000 1.883 39 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 39 A C 2.282 179.822 177.584 -0.074 0.000 1.186 39 A CA 1.716 53.698 52.037 -0.093 0.000 0.624 39 A CB -0.729 18.225 19.000 -0.076 0.000 0.822 39 A HN 0.412 nan 8.150 nan 0.000 0.444 40 A N -2.002 120.780 122.820 -0.064 0.000 2.258 40 A HA 0.104 4.424 4.320 -0.000 0.000 0.206 40 A C 1.643 179.202 177.584 -0.041 0.000 1.222 40 A CA 1.205 53.215 52.037 -0.044 0.000 0.822 40 A CB -0.124 18.857 19.000 -0.031 0.000 0.804 40 A HN 0.359 nan 8.150 nan 0.000 0.483 41 K N -2.130 118.235 120.400 -0.058 0.000 2.585 41 K HA 0.046 4.366 4.320 -0.000 0.000 0.210 41 K C 1.275 177.832 176.600 -0.072 0.000 1.504 41 K CA 1.428 57.681 56.287 -0.057 0.000 1.029 41 K CB 0.286 32.759 32.500 -0.046 0.000 1.332 41 K HN 0.523 nan 8.250 nan 0.000 0.569 42 T N -2.796 111.702 114.554 -0.094 0.000 3.040 42 T HA 0.206 4.556 4.350 -0.000 0.000 0.266 42 T C 1.196 175.836 174.700 -0.100 0.000 1.005 42 T CA 0.645 62.676 62.100 -0.116 0.000 0.906 42 T CB 0.604 69.365 68.868 -0.180 0.000 1.082 42 T HN 0.214 nan 8.240 nan 0.000 0.531 43 G N 1.165 109.917 108.800 -0.081 0.000 2.283 43 G HA2 0.105 4.065 3.960 -0.000 0.000 0.280 43 G HA3 0.105 4.065 3.960 -0.000 0.000 0.280 43 G C 1.190 176.048 174.900 -0.070 0.000 1.029 43 G CA 0.613 45.674 45.100 -0.066 0.000 0.840 43 G HN 1.826 nan 8.290 nan 0.000 0.505 44 G N -1.670 107.078 108.800 -0.086 0.000 2.195 44 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.246 44 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.246 44 G C 1.597 176.436 174.900 -0.102 0.000 0.984 44 G CA 1.603 46.654 45.100 -0.082 0.000 0.633 44 G HN 2.006 nan 8.290 nan 0.000 0.525 45 S N -0.664 114.960 115.700 -0.127 0.000 2.359 45 S HA -0.006 4.464 4.470 -0.000 0.000 0.223 45 S C 1.391 175.848 174.600 -0.238 0.000 1.039 45 S CA 1.807 59.910 58.200 -0.162 0.000 1.042 45 S CB -0.218 62.875 63.200 -0.178 0.000 0.915 45 S HN 0.974 nan 8.310 nan 0.000 0.439 46 V N 2.821 122.539 119.914 -0.326 0.000 2.427 46 V HA 0.309 4.429 4.120 -0.000 0.000 0.268 46 V C 0.134 176.134 176.094 -0.156 0.000 1.046 46 V CA -0.292 61.756 62.300 -0.420 0.000 0.970 46 V CB 0.859 32.361 31.823 -0.535 0.000 1.001 46 V HN 0.471 nan 8.190 nan 0.000 0.476 47 E N 4.522 124.689 120.200 -0.055 0.000 2.200 47 E HA 0.456 4.806 4.350 -0.000 0.000 0.283 47 E C -1.327 175.368 176.600 0.158 0.000 1.015 47 E CA -0.510 55.914 56.400 0.040 0.000 0.819 47 E CB 1.649 31.378 29.700 0.049 0.000 1.081 47 E HN 0.484 nan 8.360 nan 0.000 0.397 48 V N 5.124 125.133 119.914 0.157 0.000 2.384 48 V HA 0.223 4.343 4.120 -0.000 0.000 0.287 48 V C -0.399 175.829 176.094 0.224 0.000 1.020 48 V CA -0.618 61.841 62.300 0.265 0.000 0.850 48 V CB 1.419 33.403 31.823 0.269 0.000 0.987 48 V HN 0.715 nan 8.190 nan 0.000 0.436 49 E N 4.441 124.835 120.200 0.323 0.000 2.134 49 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 49 E C -1.090 175.594 176.600 0.139 0.000 0.959 49 E CA -0.755 55.751 56.400 0.177 0.000 0.783 49 E CB 2.061 31.945 29.700 0.307 0.000 1.095 49 E HN 0.433 nan 8.360 nan 0.000 0.399 50 I N 3.291 123.816 120.570 -0.074 0.000 2.396 50 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 50 I C -0.666 175.320 176.117 -0.218 0.000 0.999 50 I CA -0.091 61.245 61.300 0.060 0.000 1.310 50 I CB 0.231 38.270 38.000 0.065 0.000 1.404 50 I HN 0.357 nan 8.210 nan 0.000 0.496 51 F N 3.701 123.760 119.950 0.181 0.000 2.518 51 F HA 0.421 4.948 4.527 -0.000 0.000 0.323 51 F C -0.019 175.859 175.800 0.130 0.000 1.129 51 F CA -1.080 57.021 58.000 0.168 0.000 0.920 51 F CB 1.109 40.244 39.000 0.226 0.000 1.160 51 F HN 0.306 nan 8.300 nan 0.000 0.440 52 D N 1.905 122.438 120.400 0.222 0.000 2.255 52 D HA 0.548 5.188 4.640 -0.000 0.000 0.249 52 D C -0.883 175.443 176.300 0.043 0.000 1.078 52 D CA 0.030 54.108 54.000 0.130 0.000 0.896 52 D CB 2.159 43.016 40.800 0.094 0.000 1.194 52 D HN 0.312 nan 8.370 nan 0.000 0.429 53 V N 3.765 123.688 119.914 0.015 0.000 2.971 53 V HA 0.265 4.385 4.120 -0.000 0.000 0.309 53 V C -1.874 174.244 176.094 0.039 0.000 1.130 53 V CA -2.023 60.237 62.300 -0.067 0.000 0.964 53 V CB 2.454 34.177 31.823 -0.167 0.000 1.029 53 V HN 0.331 nan 8.190 nan 0.000 0.427 54 P HA 0.025 nan 4.420 nan 0.000 0.211 54 P C 0.329 177.794 177.300 0.276 0.000 1.181 54 P CA 1.747 64.935 63.100 0.147 0.000 0.929 54 P CB 0.081 31.858 31.700 0.128 0.000 0.789 55 G N -3.594 105.323 108.800 0.194 0.000 2.680 55 G HA2 0.477 4.437 3.960 -0.000 0.000 0.290 55 G HA3 0.477 4.437 3.960 -0.000 0.000 0.290 55 G C 0.597 175.517 174.900 0.035 0.000 1.355 55 G CA 0.011 45.180 45.100 0.115 0.000 0.903 55 G HN 0.147 nan 8.290 nan 0.000 0.474 56 A N -0.552 122.254 122.820 -0.024 0.000 1.997 56 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 56 A C 1.955 179.564 177.584 0.041 0.000 1.172 56 A CA 2.159 54.199 52.037 0.004 0.000 0.645 56 A CB -0.733 18.258 19.000 -0.014 0.000 0.813 56 A HN 0.795 nan 8.150 nan 0.000 0.454 57 Y N 0.501 120.738 120.300 -0.105 0.000 2.403 57 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 57 Y C 1.784 177.650 175.900 -0.057 0.000 1.143 57 Y CA 1.836 59.887 58.100 -0.081 0.000 1.257 57 Y CB -0.115 38.292 38.460 -0.089 0.000 0.984 57 Y HN 0.389 nan 8.280 nan 0.000 0.550 58 E N -0.486 119.717 120.200 0.004 0.000 2.502 58 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 58 E C 1.946 178.489 176.600 -0.096 0.000 1.062 58 E CA 0.330 56.690 56.400 -0.066 0.000 0.867 58 E CB -0.172 29.507 29.700 -0.035 0.000 0.888 58 E HN 0.517 nan 8.360 nan 0.000 0.510 59 I N 0.735 121.256 120.570 -0.081 0.000 2.162 59 I HA -0.127 4.043 4.170 -0.000 0.000 0.238 59 I C -0.821 175.251 176.117 -0.076 0.000 1.076 59 I CA 0.695 61.952 61.300 -0.072 0.000 1.353 59 I CB -1.304 36.651 38.000 -0.075 0.000 1.063 59 I HN 0.062 nan 8.210 nan 0.000 0.408 60 P HA -0.268 nan 4.420 nan 0.000 0.216 60 P C 1.845 179.087 177.300 -0.097 0.000 1.167 60 P CA 1.607 64.636 63.100 -0.118 0.000 0.933 60 P CB -0.075 31.529 31.700 -0.160 0.000 0.793 61 L N -1.856 119.308 121.223 -0.099 0.000 2.042 61 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 61 L C 2.304 179.164 176.870 -0.017 0.000 1.076 61 L CA 2.064 56.867 54.840 -0.061 0.000 0.749 61 L CB -1.530 40.497 42.059 -0.054 0.000 0.893 61 L HN -0.009 nan 8.230 nan 0.000 0.432 62 H N -0.465 118.527 119.070 -0.130 0.000 2.321 62 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 62 H C 2.149 177.349 175.328 -0.213 0.000 1.087 62 H CA 1.726 57.681 56.048 -0.155 0.000 1.319 62 H CB -0.290 29.386 29.762 -0.143 0.000 1.379 62 H HN 0.469 nan 8.280 nan 0.000 0.501 63 A N 0.483 123.238 122.820 -0.108 0.000 2.019 63 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 63 A C 2.277 179.761 177.584 -0.167 0.000 1.164 63 A CA 1.698 53.622 52.037 -0.188 0.000 0.644 63 A CB -0.450 18.459 19.000 -0.151 0.000 0.805 63 A HN 0.456 nan 8.150 nan 0.000 0.449 64 K N -0.871 119.455 120.400 -0.124 0.000 2.007 64 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 64 K C 2.067 178.601 176.600 -0.110 0.000 1.047 64 K CA 1.764 57.992 56.287 -0.100 0.000 0.937 64 K CB -0.439 32.014 32.500 -0.078 0.000 0.718 64 K HN 0.373 nan 8.250 nan 0.000 0.438 65 T N 2.333 116.807 114.554 -0.132 0.000 2.607 65 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 65 T C 1.854 176.454 174.700 -0.167 0.000 1.049 65 T CA 1.844 63.859 62.100 -0.142 0.000 1.162 65 T CB -0.299 68.462 68.868 -0.179 0.000 0.863 65 T HN 0.179 nan 8.240 nan 0.000 0.424 66 L N 0.602 121.646 121.223 -0.298 0.000 2.079 66 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 66 L C 2.977 179.793 176.870 -0.090 0.000 1.081 66 L CA 1.206 55.861 54.840 -0.308 0.000 0.752 66 L CB -0.670 40.958 42.059 -0.720 0.000 0.896 66 L HN 0.269 nan 8.230 nan 0.000 0.433 67 A N 0.121 122.877 122.820 -0.106 0.000 1.877 67 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 67 A C 2.367 179.960 177.584 0.014 0.000 1.186 67 A CA 1.491 53.516 52.037 -0.020 0.000 0.620 67 A CB -0.487 18.480 19.000 -0.054 0.000 0.822 67 A HN 0.294 nan 8.150 nan 0.000 0.443 68 R N -0.479 120.011 120.500 -0.017 0.000 2.119 68 R HA -0.169 4.171 4.340 -0.000 0.000 0.246 68 R C 2.493 178.801 176.300 0.014 0.000 1.146 68 R CA 2.122 58.217 56.100 -0.008 0.000 0.962 68 R CB -0.972 29.315 30.300 -0.022 0.000 0.863 68 R HN 0.803 nan 8.270 nan 0.000 0.442 69 T N -2.839 111.737 114.554 0.036 0.000 2.721 69 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 69 T C 1.719 176.436 174.700 0.029 0.000 1.038 69 T CA 1.664 63.794 62.100 0.050 0.000 1.145 69 T CB -0.495 68.443 68.868 0.117 0.000 0.858 69 T HN 0.530 nan 8.240 nan 0.000 0.459 70 G N 1.370 110.197 108.800 0.045 0.000 2.199 70 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 70 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 70 G C 1.032 175.903 174.900 -0.047 0.000 0.982 70 G CA 0.371 45.476 45.100 0.009 0.000 0.632 70 G HN 0.595 nan 8.290 nan 0.000 0.529 71 R N -0.671 119.749 120.500 -0.134 0.000 2.339 71 R HA 0.145 4.484 4.340 -0.000 0.000 0.199 71 R C -0.146 175.717 176.300 -0.728 0.000 1.018 71 R CA 0.799 56.624 56.100 -0.458 0.000 1.036 71 R CB -0.041 29.849 30.300 -0.684 0.000 0.899 71 R HN 0.529 nan 8.270 nan 0.000 0.473 72 Y N -1.733 118.593 120.300 0.044 0.000 2.391 72 Y HA 0.352 4.902 4.550 -0.000 0.000 0.341 72 Y C 0.757 176.665 175.900 0.013 0.000 0.965 72 Y CA -0.829 57.309 58.100 0.064 0.000 1.067 72 Y CB 1.652 40.146 38.460 0.057 0.000 1.199 72 Y HN -0.204 nan 8.280 nan 0.000 0.450 73 A N 2.307 125.201 122.820 0.124 0.000 2.015 73 A HA 0.451 4.771 4.320 -0.000 0.000 0.219 73 A C 0.888 178.411 177.584 -0.101 0.000 1.163 73 A CA 1.465 53.426 52.037 -0.126 0.000 0.646 73 A CB -0.206 18.429 19.000 -0.607 0.000 0.806 73 A HN 0.877 nan 8.150 nan 0.000 0.448 74 A N -1.606 121.242 122.820 0.046 0.000 2.608 74 A HA 0.667 4.987 4.320 -0.000 0.000 0.292 74 A C -1.175 176.461 177.584 0.087 0.000 1.066 74 A CA -0.499 51.564 52.037 0.044 0.000 0.676 74 A CB 0.606 19.626 19.000 0.033 0.000 1.277 74 A HN 0.233 nan 8.150 nan 0.000 0.413 75 I N 0.608 121.178 120.570 -0.001 0.000 2.646 75 I HA 0.609 4.779 4.170 -0.000 0.000 0.299 75 I C -0.913 175.133 176.117 -0.118 0.000 1.036 75 I CA -1.139 60.111 61.300 -0.084 0.000 1.074 75 I CB 2.242 40.146 38.000 -0.161 0.000 1.258 75 I HN 0.373 nan 8.210 nan 0.000 0.430 76 V N 3.143 122.930 119.914 -0.212 0.000 2.604 76 V HA 0.685 4.805 4.120 -0.000 0.000 0.305 76 V C 0.190 175.970 176.094 -0.524 0.000 1.043 76 V CA -0.579 61.493 62.300 -0.379 0.000 0.888 76 V CB 1.820 33.296 31.823 -0.578 0.000 0.995 76 V HN 0.903 nan 8.190 nan 0.000 0.429 77 G N 2.420 110.964 108.800 -0.426 0.000 2.422 77 G HA2 0.716 4.676 3.960 -0.000 0.000 0.317 77 G HA3 0.716 4.676 3.960 -0.000 0.000 0.317 77 G C -0.593 174.082 174.900 -0.375 0.000 1.210 77 G CA -0.292 44.590 45.100 -0.363 0.000 0.930 77 G HN 1.129 nan 8.290 nan 0.000 0.468 78 A N 1.211 123.799 122.820 -0.387 0.000 2.343 78 A HA 1.004 5.324 4.320 -0.000 0.000 0.316 78 A C -0.056 177.556 177.584 0.046 0.000 1.104 78 A CA -0.093 51.840 52.037 -0.173 0.000 0.768 78 A CB 1.622 20.517 19.000 -0.176 0.000 1.213 78 A HN 2.157 nan 8.150 nan 0.000 0.456 79 A N 1.344 124.276 122.820 0.188 0.000 2.608 79 A HA 0.699 5.019 4.320 -0.000 0.000 0.292 79 A C -1.672 176.193 177.584 0.468 0.000 1.066 79 A CA -0.373 51.826 52.037 0.270 0.000 0.676 79 A CB 0.677 19.762 19.000 0.142 0.000 1.277 79 A HN 1.400 nan 8.150 nan 0.000 0.413 80 F N 2.074 122.160 119.950 0.226 0.000 2.430 80 F HA 0.540 5.067 4.527 -0.000 0.000 0.362 80 F C -0.785 175.061 175.800 0.075 0.000 1.103 80 F CA -0.698 57.398 58.000 0.160 0.000 1.045 80 F CB 1.319 40.291 39.000 -0.047 0.000 1.276 80 F HN 0.338 nan 8.300 nan 0.000 0.444 81 V N 7.927 127.809 119.914 -0.055 0.000 2.277 81 V HA 0.242 4.362 4.120 -0.000 0.000 0.269 81 V C 0.216 176.137 176.094 -0.288 0.000 1.036 81 V CA -0.519 61.694 62.300 -0.145 0.000 0.821 81 V CB 0.606 32.393 31.823 -0.060 0.000 1.052 81 V HN 0.530 nan 8.190 nan 0.000 0.462 82 I N 1.206 121.487 120.570 -0.480 0.000 2.982 82 I HA 0.623 4.793 4.170 -0.000 0.000 0.312 82 I C -0.339 175.393 176.117 -0.641 0.000 1.041 82 I CA -0.751 60.162 61.300 -0.645 0.000 1.053 82 I CB 2.045 39.479 38.000 -0.943 0.000 1.248 82 I HN 0.408 nan 8.210 nan 0.000 0.471 83 D N 2.653 122.490 120.400 -0.938 0.000 2.393 83 D HA 0.312 4.952 4.640 -0.000 0.000 0.232 83 D C 1.072 177.154 176.300 -0.364 0.000 1.192 83 D CA -0.044 53.430 54.000 -0.876 0.000 0.882 83 D CB 1.157 41.425 40.800 -0.887 0.000 1.038 83 D HN 0.846 nan 8.370 nan 0.000 0.499 84 G N 2.108 110.807 108.800 -0.167 0.000 2.679 84 G HA2 0.102 4.062 3.960 -0.000 0.000 0.212 84 G HA3 0.102 4.062 3.960 -0.000 0.000 0.212 84 G C 1.141 176.016 174.900 -0.042 0.000 1.137 84 G CA 0.353 45.435 45.100 -0.029 0.000 0.787 84 G HN 0.830 nan 8.290 nan 0.000 0.534 85 G N -0.660 108.090 108.800 -0.084 0.000 2.157 85 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.239 85 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.239 85 G C 0.931 175.770 174.900 -0.102 0.000 0.982 85 G CA 0.463 45.517 45.100 -0.077 0.000 0.650 85 G HN 0.443 nan 8.290 nan 0.000 0.527 86 I N -1.760 118.724 120.570 -0.143 0.000 3.518 86 I HA 0.316 4.486 4.170 -0.000 0.000 0.260 86 I C 1.095 176.959 176.117 -0.421 0.000 1.148 86 I CA -0.016 61.070 61.300 -0.357 0.000 1.440 86 I CB 0.145 37.807 38.000 -0.563 0.000 1.485 86 I HN 0.093 nan 8.210 nan 0.000 0.456 87 Y N 0.710 121.031 120.300 0.035 0.000 2.596 87 Y HA 0.530 5.080 4.550 0.000 0.000 0.326 87 Y C 0.160 176.105 175.900 0.076 0.000 1.167 87 Y CA -1.013 57.121 58.100 0.057 0.000 1.246 87 Y CB 0.475 38.968 38.460 0.056 0.000 1.347 87 Y HN -0.206 nan 8.280 nan 0.000 0.515 88 R N 1.443 122.129 120.500 0.309 0.000 2.254 88 R HA 0.131 4.471 4.340 -0.000 0.000 0.318 88 R C 0.385 176.808 176.300 0.206 0.000 1.031 88 R CA -0.426 55.806 56.100 0.220 0.000 0.905 88 R CB 0.455 30.829 30.300 0.124 0.000 1.050 88 R HN 0.813 nan 8.270 nan 0.000 0.456 89 H N 1.833 120.853 119.070 -0.083 0.000 2.547 89 H HA -0.024 4.532 4.556 -0.000 0.000 0.272 89 H C 0.618 175.849 175.328 -0.163 0.000 0.971 89 H CA 0.976 56.952 56.048 -0.120 0.000 1.245 89 H CB -0.121 29.547 29.762 -0.156 0.000 1.440 89 H HN 0.690 nan 8.280 nan 0.000 0.540 90 D N 0.699 120.567 120.400 -0.886 0.000 2.182 90 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 90 D C 1.646 177.681 176.300 -0.442 0.000 0.986 90 D CA 0.987 54.540 54.000 -0.744 0.000 0.847 90 D CB -0.859 39.501 40.800 -0.733 0.000 0.942 90 D HN 0.353 nan 8.370 nan 0.000 0.467 91 F N 0.731 120.574 119.950 -0.179 0.000 2.102 91 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 91 F C 2.530 178.259 175.800 -0.118 0.000 1.105 91 F CA 0.691 58.616 58.000 -0.124 0.000 1.239 91 F CB -0.322 38.610 39.000 -0.113 0.000 0.991 91 F HN -0.081 nan 8.300 nan 0.000 0.474 92 V N 0.033 119.961 119.914 0.024 0.000 2.270 92 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 92 V C 2.589 178.683 176.094 0.000 0.000 1.043 92 V CA 1.607 63.890 62.300 -0.028 0.000 1.014 92 V CB -1.459 30.283 31.823 -0.135 0.000 0.645 92 V HN 0.361 nan 8.190 nan 0.000 0.447 93 A N 0.077 122.843 122.820 -0.089 0.000 1.896 93 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 93 A C 2.397 179.946 177.584 -0.059 0.000 1.206 93 A CA 3.113 55.092 52.037 -0.096 0.000 0.647 93 A CB -1.380 17.502 19.000 -0.197 0.000 0.828 93 A HN 0.502 nan 8.150 nan 0.000 0.455 94 T N -0.101 114.410 114.554 -0.071 0.000 2.652 94 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 94 T C 2.224 176.932 174.700 0.013 0.000 1.039 94 T CA 2.032 64.112 62.100 -0.034 0.000 1.153 94 T CB -0.578 68.272 68.868 -0.030 0.000 0.863 94 T HN 0.687 nan 8.240 nan 0.000 0.428 95 A N 0.822 123.682 122.820 0.067 0.000 1.908 95 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 95 A C 2.580 180.196 177.584 0.055 0.000 1.181 95 A CA 1.769 53.873 52.037 0.111 0.000 0.627 95 A CB -1.020 18.158 19.000 0.296 0.000 0.818 95 A HN 0.384 nan 8.150 nan 0.000 0.445 96 V N 0.497 120.448 119.914 0.062 0.000 2.307 96 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 96 V C 2.444 178.522 176.094 -0.027 0.000 1.045 96 V CA 1.641 63.944 62.300 0.005 0.000 1.024 96 V CB -0.737 31.096 31.823 0.018 0.000 0.651 96 V HN 0.494 nan 8.190 nan 0.000 0.449 97 I N 0.959 121.515 120.570 -0.023 0.000 2.142 97 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 97 I C 2.247 178.344 176.117 -0.033 0.000 1.078 97 I CA 1.836 63.116 61.300 -0.033 0.000 1.343 97 I CB -1.748 36.232 38.000 -0.034 0.000 1.046 97 I HN 0.453 nan 8.210 nan 0.000 0.405 98 N N 0.607 119.293 118.700 -0.024 0.000 2.058 98 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 98 N C 2.041 177.530 175.510 -0.035 0.000 1.037 98 N CA 1.242 54.278 53.050 -0.024 0.000 0.848 98 N CB -0.441 38.039 38.487 -0.011 0.000 1.021 98 N HN 0.429 nan 8.380 nan 0.000 0.422 99 G N 1.770 110.545 108.800 -0.042 0.000 2.599 99 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 99 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 99 G C 1.455 176.314 174.900 -0.069 0.000 1.193 99 G CA 1.143 46.203 45.100 -0.067 0.000 0.778 99 G HN 0.171 nan 8.290 nan 0.000 0.589 100 M N -0.617 118.942 119.600 -0.069 0.000 2.065 100 M HA -0.111 4.369 4.480 -0.000 0.000 0.259 100 M C 2.627 178.890 176.300 -0.061 0.000 1.071 100 M CA 2.226 57.483 55.300 -0.073 0.000 1.109 100 M CB -0.470 32.084 32.600 -0.077 0.000 1.313 100 M HN 0.350 nan 8.290 nan 0.000 0.408 101 M N 0.722 120.292 119.600 -0.050 0.000 2.108 101 M HA -0.280 4.200 4.480 -0.000 0.000 0.257 101 M C 2.086 178.363 176.300 -0.039 0.000 1.071 101 M CA 1.994 57.269 55.300 -0.041 0.000 1.093 101 M CB -0.713 31.867 32.600 -0.033 0.000 1.345 101 M HN 0.302 nan 8.290 nan 0.000 0.403 102 Q N -0.845 118.930 119.800 -0.041 0.000 2.084 102 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 102 Q C 1.910 177.885 176.000 -0.043 0.000 0.978 102 Q CA 2.144 57.923 55.803 -0.038 0.000 0.844 102 Q CB -0.127 28.587 28.738 -0.039 0.000 0.898 102 Q HN 0.492 nan 8.270 nan 0.000 0.426 103 V N 1.860 121.743 119.914 -0.053 0.000 2.295 103 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 103 V C 2.502 178.565 176.094 -0.051 0.000 1.049 103 V CA 2.303 64.569 62.300 -0.057 0.000 1.024 103 V CB -0.813 30.967 31.823 -0.072 0.000 0.648 103 V HN 0.607 nan 8.190 nan 0.000 0.447 104 Q N -0.368 119.401 119.800 -0.052 0.000 2.291 104 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 104 Q C 2.051 178.030 176.000 -0.036 0.000 0.976 104 Q CA 1.737 57.513 55.803 -0.045 0.000 0.875 104 Q CB -0.326 28.385 28.738 -0.046 0.000 0.927 104 Q HN 0.559 nan 8.270 nan 0.000 0.450 105 L N 0.350 121.553 121.223 -0.034 0.000 2.179 105 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 105 L C 2.203 179.057 176.870 -0.026 0.000 1.096 105 L CA 1.016 55.840 54.840 -0.028 0.000 0.779 105 L CB -0.161 41.883 42.059 -0.025 0.000 0.922 105 L HN 0.341 nan 8.230 nan 0.000 0.443 106 E N -0.325 119.857 120.200 -0.029 0.000 2.033 106 E HA -0.153 4.197 4.350 -0.000 0.000 0.189 106 E C 1.960 178.545 176.600 -0.026 0.000 0.979 106 E CA 1.756 58.140 56.400 -0.027 0.000 0.802 106 E CB -0.185 29.496 29.700 -0.030 0.000 0.763 106 E HN 0.457 nan 8.360 nan 0.000 0.449 107 T N -1.320 113.216 114.554 -0.030 0.000 3.113 107 T HA -0.001 4.349 4.350 -0.000 0.000 0.256 107 T C 0.520 175.206 174.700 -0.024 0.000 1.131 107 T CA 0.353 62.437 62.100 -0.027 0.000 1.074 107 T CB -0.215 68.633 68.868 -0.033 0.000 0.944 107 T HN 0.178 nan 8.240 nan 0.000 0.516 108 E N -0.169 120.016 120.200 -0.026 0.000 2.539 108 E HA -0.134 4.216 4.350 -0.000 0.000 0.253 108 E C -0.923 175.662 176.600 -0.026 0.000 1.145 108 E CA 0.182 56.568 56.400 -0.024 0.000 0.738 108 E CB -1.827 27.861 29.700 -0.021 0.000 1.308 108 E HN 0.485 nan 8.360 nan 0.000 0.409 109 V N 0.436 120.333 119.914 -0.028 0.000 2.384 109 V HA 0.284 4.404 4.120 -0.000 0.000 0.287 109 V C -2.023 174.051 176.094 -0.033 0.000 1.020 109 V CA -1.919 60.365 62.300 -0.026 0.000 0.850 109 V CB 1.515 33.329 31.823 -0.015 0.000 0.987 109 V HN -0.053 nan 8.190 nan 0.000 0.436 110 P HA 0.028 nan 4.420 nan 0.000 0.261 110 P C -0.696 176.582 177.300 -0.037 0.000 1.173 110 P CA 0.364 63.444 63.100 -0.033 0.000 0.760 110 P CB 0.401 32.081 31.700 -0.033 0.000 0.783 111 V N 5.496 125.382 119.914 -0.046 0.000 2.357 111 V HA 0.181 4.301 4.120 -0.000 0.000 0.281 111 V C -0.066 175.987 176.094 -0.068 0.000 1.015 111 V CA -0.609 61.650 62.300 -0.069 0.000 0.827 111 V CB 1.011 32.785 31.823 -0.083 0.000 1.018 111 V HN 0.317 nan 8.190 nan 0.000 0.432 112 L N 3.149 124.330 121.223 -0.070 0.000 2.371 112 L HA 0.458 4.798 4.340 -0.000 0.000 0.272 112 L C 0.738 177.537 176.870 -0.117 0.000 1.124 112 L CA 0.717 55.517 54.840 -0.066 0.000 0.816 112 L CB 1.382 43.424 42.059 -0.027 0.000 1.129 112 L HN 0.607 nan 8.230 nan 0.000 0.448 113 S N 1.754 117.398 115.700 -0.093 0.000 2.442 113 S HA 0.566 5.036 4.470 -0.000 0.000 0.297 113 S C 0.014 174.544 174.600 -0.116 0.000 1.131 113 S CA -0.575 57.561 58.200 -0.107 0.000 1.092 113 S CB 0.672 63.829 63.200 -0.072 0.000 0.998 113 S HN 0.358 nan 8.310 nan 0.000 0.478 114 V N 5.721 125.545 119.914 -0.150 0.000 2.925 114 V HA 0.245 4.365 4.120 -0.000 0.000 0.361 114 V C -0.301 175.742 176.094 -0.084 0.000 1.361 114 V CA -0.313 61.890 62.300 -0.161 0.000 1.184 114 V CB 0.944 32.649 31.823 -0.196 0.000 1.245 114 V HN 0.684 nan 8.190 nan 0.000 0.575 115 V N 4.081 123.970 119.914 -0.041 0.000 2.221 115 V HA 0.290 4.410 4.120 -0.000 0.000 0.258 115 V C 0.080 176.218 176.094 0.074 0.000 1.179 115 V CA -0.105 62.217 62.300 0.037 0.000 1.022 115 V CB 0.627 32.447 31.823 -0.005 0.000 1.228 115 V HN 0.269 nan 8.190 nan 0.000 0.487 116 L N 3.433 124.766 121.223 0.185 0.000 2.375 116 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 116 L C 0.555 177.569 176.870 0.240 0.000 1.107 116 L CA 0.462 55.443 54.840 0.235 0.000 0.806 116 L CB 1.204 43.450 42.059 0.311 0.000 1.146 116 L HN 0.401 nan 8.230 nan 0.000 0.447 117 T N 3.412 118.028 114.554 0.104 0.000 2.985 117 T HA 0.392 4.742 4.350 -0.000 0.000 0.315 117 T C -2.348 172.310 174.700 -0.070 0.000 1.001 117 T CA -0.802 61.272 62.100 -0.043 0.000 1.016 117 T CB 1.814 70.660 68.868 -0.037 0.000 0.993 117 T HN 0.414 nan 8.240 nan 0.000 0.454 118 P HA 0.311 nan 4.420 nan 0.000 0.278 118 P C 0.598 177.809 177.300 -0.148 0.000 1.238 118 P CA -0.397 62.647 63.100 -0.094 0.000 0.794 118 P CB 1.084 32.625 31.700 -0.266 0.000 0.955 119 H N 0.905 119.983 119.070 0.013 0.000 2.352 119 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 119 H C 0.536 175.598 175.328 -0.442 0.000 1.097 119 H CA 1.647 57.609 56.048 -0.143 0.000 1.311 119 H CB -0.015 29.750 29.762 0.006 0.000 1.377 119 H HN 0.615 nan 8.280 nan 0.000 0.504 120 H N -1.960 117.141 119.070 0.051 0.000 3.220 120 H HA 0.426 4.982 4.556 -0.000 0.000 0.299 120 H C -0.048 175.045 175.328 -0.391 0.000 1.604 120 H CA -0.119 55.847 56.048 -0.136 0.000 1.260 120 H CB 1.624 31.370 29.762 -0.027 0.000 1.846 120 H HN 0.234 nan 8.280 nan 0.000 0.632 121 S N -0.985 114.882 115.700 0.279 0.000 3.634 121 S HA -0.187 4.283 4.470 -0.000 0.000 0.749 121 S C 0.693 175.422 174.600 0.215 0.000 1.019 121 S CA 0.214 58.539 58.200 0.209 0.000 1.133 121 S CB -0.451 62.870 63.200 0.201 0.000 0.657 121 S HN 0.861 nan 8.310 nan 0.000 0.411 122 K N 1.476 121.952 120.400 0.128 0.000 2.001 122 K HA -0.143 4.177 4.320 -0.000 0.000 0.214 122 K C 1.855 178.557 176.600 0.169 0.000 1.050 122 K CA 2.844 59.202 56.287 0.117 0.000 0.934 122 K CB -0.912 31.622 32.500 0.058 0.000 0.718 122 K HN 0.683 nan 8.250 nan 0.000 0.443 123 E N -0.294 119.964 120.200 0.098 0.000 2.033 123 E HA -0.213 4.136 4.350 -0.000 0.000 0.199 123 E C 2.250 178.949 176.600 0.165 0.000 1.011 123 E CA 1.879 58.316 56.400 0.062 0.000 0.815 123 E CB -0.481 29.165 29.700 -0.091 0.000 0.755 123 E HN 0.410 nan 8.360 nan 0.000 0.451 124 H N -0.437 118.785 119.070 0.253 0.000 2.290 124 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 124 H C 2.284 177.929 175.328 0.528 0.000 1.087 124 H CA 1.765 58.048 56.048 0.391 0.000 1.291 124 H CB -0.599 29.356 29.762 0.322 0.000 1.369 124 H HN 0.327 nan 8.280 nan 0.000 0.492 125 H N 1.430 120.772 119.070 0.454 0.000 2.251 125 H HA -0.134 4.422 4.556 -0.000 0.000 0.294 125 H C 1.341 176.871 175.328 0.337 0.000 1.078 125 H CA 1.835 58.100 56.048 0.361 0.000 1.246 125 H CB -0.081 29.811 29.762 0.218 0.000 1.358 125 H HN 0.280 nan 8.280 nan 0.000 0.488 126 D N -0.072 120.592 120.400 0.442 0.000 2.190 126 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 126 D C 2.133 178.573 176.300 0.232 0.000 0.992 126 D CA 0.873 55.060 54.000 0.313 0.000 0.854 126 D CB -0.763 40.175 40.800 0.229 0.000 0.936 126 D HN 0.369 nan 8.370 nan 0.000 0.462 127 F N 0.146 120.166 119.950 0.117 0.000 2.084 127 F HA -0.134 4.393 4.527 -0.000 0.000 0.296 127 F C 1.923 177.650 175.800 -0.121 0.000 1.111 127 F CA 1.255 59.229 58.000 -0.042 0.000 1.224 127 F CB -0.291 38.611 39.000 -0.164 0.000 0.991 127 F HN -0.175 nan 8.300 nan 0.000 0.471 128 F N -0.767 119.308 119.950 0.208 0.000 2.456 128 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 128 F C 2.403 178.103 175.800 -0.166 0.000 1.104 128 F CA 1.293 59.319 58.000 0.042 0.000 1.435 128 F CB -1.056 37.917 39.000 -0.046 0.000 1.078 128 F HN 0.117 nan 8.300 nan 0.000 0.546 129 H N 0.190 119.177 119.070 -0.139 0.000 2.387 129 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 129 H C 2.114 177.394 175.328 -0.079 0.000 1.090 129 H CA 1.688 57.616 56.048 -0.200 0.000 1.332 129 H CB 0.026 29.678 29.762 -0.183 0.000 1.386 129 H HN 0.135 nan 8.280 nan 0.000 0.516 130 A N -0.761 122.022 122.820 -0.061 0.000 1.943 130 A HA -0.086 4.234 4.320 -0.000 0.000 0.213 130 A C 2.242 179.735 177.584 -0.152 0.000 1.181 130 A CA 1.002 52.971 52.037 -0.112 0.000 0.653 130 A CB -0.714 18.235 19.000 -0.085 0.000 0.833 130 A HN 0.663 nan 8.150 nan 0.000 0.451 131 H N -1.967 116.902 119.070 -0.335 0.000 2.423 131 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 131 H C 1.411 176.701 175.328 -0.063 0.000 1.075 131 H CA 1.275 57.141 56.048 -0.304 0.000 1.342 131 H CB -0.043 29.389 29.762 -0.550 0.000 1.395 131 H HN 0.459 nan 8.280 nan 0.000 0.530 132 F N 1.502 121.342 119.950 -0.183 0.000 2.408 132 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 132 F C 2.552 178.248 175.800 -0.174 0.000 1.090 132 F CA 1.000 58.903 58.000 -0.161 0.000 1.427 132 F CB -0.132 38.767 39.000 -0.169 0.000 1.070 132 F HN 0.113 nan 8.300 nan 0.000 0.549 133 K N 0.117 120.480 120.400 -0.060 0.000 2.001 133 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 133 K C 2.052 178.563 176.600 -0.149 0.000 1.048 133 K CA 1.522 57.751 56.287 -0.096 0.000 0.932 133 K CB -0.287 32.145 32.500 -0.113 0.000 0.715 133 K HN 0.058 nan 8.250 nan 0.000 0.437 134 V N 2.257 122.025 119.914 -0.243 0.000 2.252 134 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 134 V C 2.366 178.285 176.094 -0.292 0.000 1.056 134 V CA 1.819 63.939 62.300 -0.299 0.000 1.022 134 V CB -0.514 31.024 31.823 -0.475 0.000 0.641 134 V HN 0.319 nan 8.190 nan 0.000 0.445 135 K N 0.608 120.787 120.400 -0.369 0.000 2.113 135 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 135 K C 2.237 178.743 176.600 -0.156 0.000 1.047 135 K CA 1.645 57.755 56.287 -0.294 0.000 0.928 135 K CB -1.151 31.093 32.500 -0.428 0.000 0.716 135 K HN 0.585 nan 8.250 nan 0.000 0.446 136 G N 0.768 109.511 108.800 -0.095 0.000 2.432 136 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 136 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 136 G C 1.720 176.680 174.900 0.099 0.000 1.135 136 G CA 0.694 45.842 45.100 0.080 0.000 0.767 136 G HN 0.128 nan 8.290 nan 0.000 0.550 137 V N 0.831 120.700 119.914 -0.075 0.000 2.270 137 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 137 V C 2.677 178.591 176.094 -0.299 0.000 1.043 137 V CA 2.256 64.427 62.300 -0.214 0.000 1.014 137 V CB -0.638 31.018 31.823 -0.278 0.000 0.645 137 V HN 0.478 nan 8.190 nan 0.000 0.447 138 E N 0.533 120.602 120.200 -0.220 0.000 2.097 138 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 138 E C 2.269 178.879 176.600 0.016 0.000 1.000 138 E CA 1.501 57.822 56.400 -0.133 0.000 0.804 138 E CB -0.400 29.247 29.700 -0.088 0.000 0.740 138 E HN 0.608 nan 8.360 nan 0.000 0.454 139 A N 1.385 124.264 122.820 0.099 0.000 1.972 139 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 139 A C 2.349 180.263 177.584 0.551 0.000 1.169 139 A CA 1.591 53.783 52.037 0.258 0.000 0.635 139 A CB -0.549 18.575 19.000 0.208 0.000 0.810 139 A HN 0.300 nan 8.150 nan 0.000 0.446 140 A N -0.389 122.676 122.820 0.409 0.000 1.835 140 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 140 A C 1.926 179.631 177.584 0.201 0.000 1.199 140 A CA 1.610 53.680 52.037 0.055 0.000 0.615 140 A CB -1.235 17.647 19.000 -0.197 0.000 0.838 140 A HN 0.728 nan 8.150 nan 0.000 0.444 141 H N -0.596 118.508 119.070 0.056 0.000 2.319 141 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 141 H C 2.539 177.916 175.328 0.081 0.000 1.097 141 H CA 0.866 56.943 56.048 0.049 0.000 1.285 141 H CB -0.090 29.691 29.762 0.032 0.000 1.368 141 H HN 0.564 nan 8.280 nan 0.000 0.495 142 A N 1.394 124.356 122.820 0.236 0.000 1.892 142 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 142 A C 2.633 180.315 177.584 0.164 0.000 1.188 142 A CA 1.700 53.835 52.037 0.163 0.000 0.631 142 A CB -1.034 18.043 19.000 0.129 0.000 0.822 142 A HN 0.496 nan 8.150 nan 0.000 0.447 143 A N -0.285 122.677 122.820 0.238 0.000 1.865 143 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 143 A C 2.214 179.923 177.584 0.208 0.000 1.191 143 A CA 1.606 53.793 52.037 0.251 0.000 0.623 143 A CB -0.722 18.542 19.000 0.441 0.000 0.826 143 A HN 0.486 nan 8.150 nan 0.000 0.444 144 L N -0.893 120.466 121.223 0.228 0.000 2.012 144 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 144 L C 2.980 179.931 176.870 0.135 0.000 1.073 144 L CA 1.912 56.884 54.840 0.219 0.000 0.748 144 L CB -0.754 41.392 42.059 0.145 0.000 0.891 144 L HN 0.506 nan 8.230 nan 0.000 0.431 145 Q N -0.560 119.301 119.800 0.101 0.000 2.050 145 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 145 Q C 2.218 178.245 176.000 0.045 0.000 0.980 145 Q CA 1.627 57.468 55.803 0.062 0.000 0.840 145 Q CB -0.207 28.567 28.738 0.060 0.000 0.898 145 Q HN 0.387 nan 8.270 nan 0.000 0.424 146 I N -0.159 120.439 120.570 0.046 0.000 2.233 146 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 146 I C 1.945 178.047 176.117 -0.025 0.000 1.093 146 I CA 0.978 62.286 61.300 0.014 0.000 1.380 146 I CB -0.149 37.862 38.000 0.018 0.000 1.067 146 I HN -0.060 nan 8.210 nan 0.000 0.413 147 V N -0.120 119.761 119.914 -0.056 0.000 2.407 147 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 147 V C 2.693 178.722 176.094 -0.107 0.000 1.055 147 V CA 2.012 64.199 62.300 -0.189 0.000 1.049 147 V CB -1.020 30.507 31.823 -0.494 0.000 0.662 147 V HN 0.597 nan 8.190 nan 0.000 0.455 148 S N -0.212 115.483 115.700 -0.009 0.000 2.343 148 S HA -0.267 4.203 4.470 -0.000 0.000 0.219 148 S C 2.068 176.671 174.600 0.005 0.000 1.033 148 S CA 2.041 60.258 58.200 0.028 0.000 1.014 148 S CB -0.286 62.947 63.200 0.055 0.000 0.915 148 S HN 0.632 nan 8.310 nan 0.000 0.435 149 E N 1.196 121.397 120.200 0.002 0.000 2.070 149 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 149 E C 2.312 178.905 176.600 -0.011 0.000 1.004 149 E CA 1.621 58.020 56.400 -0.001 0.000 0.805 149 E CB -0.259 29.442 29.700 0.001 0.000 0.744 149 E HN 0.549 nan 8.360 nan 0.000 0.451 150 R N -0.058 120.427 120.500 -0.025 0.000 2.080 150 R HA -0.131 4.209 4.340 -0.000 0.000 0.236 150 R C 2.711 178.995 176.300 -0.027 0.000 1.137 150 R CA 1.731 57.813 56.100 -0.031 0.000 0.943 150 R CB -0.827 29.444 30.300 -0.049 0.000 0.846 150 R HN 0.355 nan 8.270 nan 0.000 0.431 151 S N 0.945 116.625 115.700 -0.032 0.000 2.383 151 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 151 S C 2.090 176.687 174.600 -0.006 0.000 1.030 151 S CA 1.120 59.308 58.200 -0.019 0.000 1.002 151 S CB -0.302 62.891 63.200 -0.013 0.000 0.829 151 S HN 0.297 nan 8.310 nan 0.000 0.467 152 R N 1.731 122.229 120.500 -0.003 0.000 2.070 152 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 152 R C 2.516 178.815 176.300 -0.001 0.000 1.138 152 R CA 1.862 57.962 56.100 0.001 0.000 0.936 152 R CB -0.628 29.674 30.300 0.004 0.000 0.839 152 R HN 0.722 nan 8.270 nan 0.000 0.429 153 I N -1.633 118.934 120.570 -0.004 0.000 3.164 153 I HA 0.000 4.170 4.170 -0.000 0.000 0.278 153 I C 1.621 177.734 176.117 -0.006 0.000 1.320 153 I CA 1.280 62.577 61.300 -0.005 0.000 1.422 153 I CB -0.095 37.901 38.000 -0.006 0.000 1.066 153 I HN 0.100 nan 8.210 nan 0.000 0.503 154 A N 1.118 123.934 122.820 -0.007 0.000 1.973 154 A HA 0.615 4.935 4.320 -0.000 0.000 0.210 154 A C 1.694 179.276 177.584 -0.004 0.000 1.200 154 A CA 0.531 52.563 52.037 -0.007 0.000 0.707 154 A CB -0.413 18.581 19.000 -0.010 0.000 0.862 154 A HN 0.527 nan 8.150 nan 0.000 0.461 155 A N 0.000 122.819 122.820 -0.001 0.000 2.254 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 155 A CA 0.000 52.038 52.037 0.001 0.000 0.836 155 A CB 0.000 19.002 19.000 0.003 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486