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 2hrv_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPSDMYVHVG NLIYRNLHLF NSEMHESILV SYSSDLIIYR TNTVGDDYIP DATA SEQUENCE SCDCTQATYY CKHKNRYFPI TVTSHDWYEI QESEYYPKHI QYNLLIGEGP DATA SEQUENCE CEPGDCGGKL LCKHGVIGIV TAGGDNHVAF IDLRHFHCA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.834 174.900 -0.110 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 2 P HA -0.005 nan 4.420 nan 0.000 0.218 2 P C 1.625 178.799 177.300 -0.211 0.000 1.148 2 P CA 1.485 64.542 63.100 -0.070 0.000 0.822 2 P CB 0.351 31.993 31.700 -0.097 0.000 0.784 3 S N -1.582 113.899 115.700 -0.365 0.000 2.556 3 S HA 0.047 4.516 4.470 -0.001 0.000 0.216 3 S C 0.407 174.823 174.600 -0.305 0.000 0.970 3 S CA 0.002 57.798 58.200 -0.674 0.000 0.912 3 S CB -0.451 62.477 63.200 -0.453 0.000 0.790 3 S HN 0.181 nan 8.310 nan 0.000 0.504 4 D N 2.417 122.695 120.400 -0.203 0.000 2.390 4 D HA 0.079 4.719 4.640 -0.001 0.000 0.249 4 D C 0.359 176.583 176.300 -0.127 0.000 1.144 4 D CA 0.279 54.178 54.000 -0.168 0.000 0.880 4 D CB 0.562 41.110 40.800 -0.420 0.000 1.182 4 D HN 0.102 nan 8.370 nan 0.000 0.451 5 M N 3.173 122.840 119.600 0.111 0.000 3.310 5 M HA 0.133 4.612 4.480 -0.001 0.000 0.233 5 M C -0.830 175.647 176.300 0.296 0.000 1.267 5 M CA -0.235 55.188 55.300 0.206 0.000 1.301 5 M CB -1.584 31.158 32.600 0.237 0.000 1.186 5 M HN 0.356 nan 8.290 nan 0.000 0.515 6 Y N -3.156 117.199 120.300 0.092 0.000 2.814 6 Y HA 0.675 5.224 4.550 -0.002 0.000 0.348 6 Y C -1.569 174.390 175.900 0.098 0.000 1.245 6 Y CA -1.761 56.389 58.100 0.083 0.000 1.086 6 Y CB 0.517 39.010 38.460 0.056 0.000 1.373 6 Y HN -0.206 nan 8.280 nan 0.000 0.451 7 V N 1.467 121.496 119.914 0.192 0.000 2.628 7 V HA 0.484 4.603 4.120 -0.001 0.000 0.306 7 V C -1.164 175.131 176.094 0.336 0.000 1.045 7 V CA -0.576 61.800 62.300 0.127 0.000 0.905 7 V CB 1.626 33.486 31.823 0.061 0.000 0.997 7 V HN 0.957 nan 8.190 nan 0.000 0.436 8 H N 2.585 121.734 119.070 0.133 0.000 3.078 8 H HA 0.627 5.183 4.556 -0.001 0.000 0.319 8 H C -1.738 173.669 175.328 0.132 0.000 0.995 8 H CA -0.527 55.627 56.048 0.178 0.000 1.417 8 H CB 1.713 31.593 29.762 0.197 0.000 1.598 8 H HN 0.475 nan 8.280 nan 0.000 0.515 9 V N 5.967 126.109 119.914 0.379 0.000 2.334 9 V HA 0.379 4.498 4.120 -0.001 0.000 0.281 9 V C 1.135 177.358 176.094 0.215 0.000 1.016 9 V CA 0.368 62.809 62.300 0.234 0.000 0.832 9 V CB 0.521 32.500 31.823 0.259 0.000 0.999 9 V HN 1.172 nan 8.190 nan 0.000 0.439 10 G N 5.771 114.624 108.800 0.088 0.000 2.622 10 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.307 10 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.307 10 G C 0.557 175.530 174.900 0.122 0.000 1.226 10 G CA 0.993 46.136 45.100 0.072 0.000 0.997 10 G HN 0.722 nan 8.290 nan 0.000 0.551 11 N N 0.506 119.296 118.700 0.150 0.000 2.314 11 N HA 0.408 5.148 4.740 -0.001 0.000 0.200 11 N C 0.164 175.744 175.510 0.117 0.000 1.135 11 N CA -0.029 53.127 53.050 0.177 0.000 0.835 11 N CB 0.169 38.714 38.487 0.097 0.000 0.989 11 N HN 0.401 nan 8.380 nan 0.000 0.478 12 L N 1.133 122.443 121.223 0.146 0.000 2.307 12 L HA 0.448 4.787 4.340 -0.001 0.000 0.284 12 L C -0.520 176.299 176.870 -0.085 0.000 1.023 12 L CA -0.678 54.137 54.840 -0.041 0.000 0.810 12 L CB 1.443 43.492 42.059 -0.017 0.000 1.231 12 L HN -0.037 nan 8.230 nan 0.000 0.423 13 I N 2.902 123.174 120.570 -0.496 0.000 2.412 13 I HA 0.328 4.497 4.170 -0.001 0.000 0.296 13 I C -0.808 174.979 176.117 -0.551 0.000 0.987 13 I CA -0.546 60.438 61.300 -0.526 0.000 1.180 13 I CB 1.591 38.943 38.000 -1.081 0.000 1.340 13 I HN 0.392 nan 8.210 nan 0.000 0.455 14 Y N 5.254 125.474 120.300 -0.134 0.000 2.326 14 Y HA 0.589 5.138 4.550 -0.002 0.000 0.329 14 Y C 0.181 176.084 175.900 0.004 0.000 0.973 14 Y CA -0.670 57.386 58.100 -0.074 0.000 1.162 14 Y CB 1.623 40.070 38.460 -0.022 0.000 1.147 14 Y HN 0.425 nan 8.280 nan 0.000 0.456 15 R N 1.151 121.713 120.500 0.102 0.000 2.836 15 R HA 0.396 4.735 4.340 -0.001 0.000 0.269 15 R C -1.164 175.158 176.300 0.037 0.000 1.010 15 R CA -1.452 54.718 56.100 0.115 0.000 0.930 15 R CB 1.671 32.061 30.300 0.150 0.000 1.218 15 R HN 0.612 nan 8.270 nan 0.000 0.473 16 N N 1.297 119.986 118.700 -0.019 0.000 2.468 16 N HA -0.025 4.714 4.740 -0.001 0.000 0.265 16 N C 0.891 176.317 175.510 -0.139 0.000 1.199 16 N CA -0.157 52.824 53.050 -0.117 0.000 0.928 16 N CB 0.628 38.897 38.487 -0.363 0.000 1.059 16 N HN 0.414 nan 8.380 nan 0.000 0.467 17 L N 3.662 124.859 121.223 -0.043 0.000 2.043 17 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 17 L C 2.218 179.099 176.870 0.018 0.000 1.075 17 L CA 1.796 56.630 54.840 -0.010 0.000 0.752 17 L CB -0.726 41.349 42.059 0.028 0.000 0.891 17 L HN 0.808 nan 8.230 nan 0.000 0.432 18 H N -1.227 117.809 119.070 -0.056 0.000 2.545 18 H HA -0.064 4.491 4.556 -0.001 0.000 0.282 18 H C 1.612 176.867 175.328 -0.122 0.000 1.020 18 H CA 1.239 57.185 56.048 -0.169 0.000 1.243 18 H CB -0.343 29.097 29.762 -0.537 0.000 1.377 18 H HN 0.479 nan 8.280 nan 0.000 0.581 19 L N -0.269 120.708 121.223 -0.410 0.000 2.616 19 L HA 0.151 4.490 4.340 -0.001 0.000 0.229 19 L C 0.291 177.121 176.870 -0.066 0.000 1.110 19 L CA -0.388 54.307 54.840 -0.242 0.000 0.884 19 L CB 0.049 41.923 42.059 -0.309 0.000 1.115 19 L HN 0.016 nan 8.230 nan 0.000 0.481 20 F N 1.360 121.223 119.950 -0.146 0.000 2.467 20 F HA 0.125 4.652 4.527 -0.001 0.000 0.362 20 F C 1.158 176.899 175.800 -0.099 0.000 1.090 20 F CA 0.228 58.158 58.000 -0.116 0.000 1.202 20 F CB 0.415 39.346 39.000 -0.114 0.000 1.113 20 F HN -0.086 nan 8.300 nan 0.000 0.541 21 N N 2.567 120.821 118.700 -0.744 0.000 2.118 21 N HA 0.041 4.781 4.740 -0.001 0.000 0.226 21 N C -0.200 174.890 175.510 -0.700 0.000 1.305 21 N CA 0.140 52.879 53.050 -0.518 0.000 0.890 21 N CB 0.488 38.804 38.487 -0.285 0.000 1.118 21 N HN 0.521 nan 8.380 nan 0.000 0.511 22 S N 1.206 116.112 115.700 -1.323 0.000 2.617 22 S HA 0.058 4.528 4.470 -0.001 0.000 0.255 22 S C 0.299 174.618 174.600 -0.467 0.000 1.318 22 S CA -0.314 57.363 58.200 -0.871 0.000 0.978 22 S CB 0.706 63.375 63.200 -0.884 0.000 0.961 22 S HN 0.320 nan 8.310 nan 0.000 0.582 23 E N 0.718 120.801 120.200 -0.195 0.000 2.349 23 E HA 0.151 4.500 4.350 -0.001 0.000 0.262 23 E C -0.324 176.326 176.600 0.084 0.000 1.088 23 E CA -0.458 55.921 56.400 -0.035 0.000 0.899 23 E CB 0.268 29.953 29.700 -0.024 0.000 1.044 23 E HN 0.324 nan 8.360 nan 0.000 0.420 24 M N 1.627 121.282 119.600 0.092 0.000 2.240 24 M HA 0.124 4.603 4.480 -0.001 0.000 0.317 24 M C 0.451 176.817 176.300 0.110 0.000 1.087 24 M CA 0.543 55.901 55.300 0.096 0.000 1.176 24 M CB -0.478 32.153 32.600 0.052 0.000 1.439 24 M HN 0.638 nan 8.290 nan 0.000 0.452 25 H N 1.690 120.749 119.070 -0.019 0.000 3.038 25 H HA 0.113 4.668 4.556 -0.001 0.000 0.362 25 H C 0.443 175.765 175.328 -0.011 0.000 1.167 25 H CA -0.211 55.831 56.048 -0.010 0.000 1.197 25 H CB 1.514 31.273 29.762 -0.004 0.000 1.840 25 H HN 0.783 nan 8.280 nan 0.000 0.540 26 E N 1.936 121.909 120.200 -0.379 0.000 2.171 26 E HA -0.195 4.155 4.350 -0.001 0.000 0.197 26 E C 1.232 177.845 176.600 0.022 0.000 0.997 26 E CA 1.800 58.102 56.400 -0.164 0.000 0.810 26 E CB -0.198 29.372 29.700 -0.217 0.000 0.738 26 E HN 0.474 nan 8.360 nan 0.000 0.467 27 S N 0.801 116.656 115.700 0.258 0.000 2.515 27 S HA 0.025 4.494 4.470 -0.001 0.000 0.231 27 S C 1.311 175.986 174.600 0.125 0.000 0.987 27 S CA -0.246 58.092 58.200 0.230 0.000 0.936 27 S CB -0.663 62.720 63.200 0.304 0.000 0.766 27 S HN 0.193 nan 8.310 nan 0.000 0.528 28 I N 2.208 122.837 120.570 0.098 0.000 2.752 28 I HA 0.084 4.254 4.170 -0.001 0.000 0.289 28 I C -0.239 175.855 176.117 -0.038 0.000 1.197 28 I CA 0.377 61.669 61.300 -0.013 0.000 1.432 28 I CB 0.345 38.277 38.000 -0.113 0.000 1.359 28 I HN 0.260 nan 8.210 nan 0.000 0.571 29 L N 7.246 128.426 121.223 -0.071 0.000 2.381 29 L HA 0.547 4.887 4.340 -0.001 0.000 0.274 29 L C -0.840 175.957 176.870 -0.122 0.000 0.988 29 L CA -0.781 54.026 54.840 -0.056 0.000 0.824 29 L CB 2.038 44.087 42.059 -0.017 0.000 1.263 29 L HN 0.247 nan 8.230 nan 0.000 0.410 30 V N 1.591 121.427 119.914 -0.129 0.000 2.495 30 V HA 0.357 4.476 4.120 -0.001 0.000 0.298 30 V C 0.004 175.997 176.094 -0.169 0.000 1.031 30 V CA -0.458 61.685 62.300 -0.261 0.000 0.871 30 V CB 1.910 33.455 31.823 -0.464 0.000 0.988 30 V HN 0.761 nan 8.190 nan 0.000 0.432 31 S N 3.300 118.900 115.700 -0.166 0.000 2.505 31 S HA 0.404 4.873 4.470 -0.001 0.000 0.280 31 S C 0.528 175.121 174.600 -0.012 0.000 1.197 31 S CA -0.474 57.736 58.200 0.017 0.000 1.138 31 S CB 0.016 63.279 63.200 0.106 0.000 1.010 31 S HN 0.589 nan 8.310 nan 0.000 0.480 32 Y N 2.610 122.947 120.300 0.062 0.000 2.224 32 Y HA -0.144 4.405 4.550 -0.001 0.000 0.289 32 Y C 2.763 178.660 175.900 -0.004 0.000 1.146 32 Y CA 1.719 59.833 58.100 0.022 0.000 1.182 32 Y CB -0.199 38.263 38.460 0.004 0.000 0.983 32 Y HN 0.762 nan 8.280 nan 0.000 0.524 33 S N -2.266 113.585 115.700 0.251 0.000 2.607 33 S HA 0.013 4.482 4.470 -0.001 0.000 0.224 33 S C 1.242 176.039 174.600 0.328 0.000 0.969 33 S CA 0.704 59.072 58.200 0.280 0.000 0.927 33 S CB -0.157 63.288 63.200 0.410 0.000 0.772 33 S HN 0.207 nan 8.310 nan 0.000 0.533 34 S N 1.059 116.920 115.700 0.268 0.000 2.666 34 S HA 0.231 4.700 4.470 -0.001 0.000 0.239 34 S C 0.051 174.770 174.600 0.197 0.000 1.031 34 S CA 0.084 58.453 58.200 0.282 0.000 1.015 34 S CB 0.013 63.417 63.200 0.341 0.000 0.981 34 S HN 0.603 nan 8.310 nan 0.000 0.547 35 D N 0.835 121.341 120.400 0.177 0.000 2.772 35 D HA -0.196 4.444 4.640 -0.001 0.000 0.233 35 D C -0.595 175.780 176.300 0.124 0.000 1.143 35 D CA 0.444 54.618 54.000 0.291 0.000 0.700 35 D CB -1.385 39.729 40.800 0.524 0.000 1.076 35 D HN 0.362 nan 8.370 nan 0.000 0.430 36 L N 0.425 121.632 121.223 -0.028 0.000 2.362 36 L HA 0.782 5.122 4.340 -0.001 0.000 0.271 36 L C -1.044 175.706 176.870 -0.200 0.000 1.002 36 L CA -0.940 53.815 54.840 -0.142 0.000 0.818 36 L CB 1.751 43.600 42.059 -0.350 0.000 1.298 36 L HN 0.205 nan 8.230 nan 0.000 0.420 37 I N 4.804 125.268 120.570 -0.177 0.000 2.582 37 I HA 0.576 4.746 4.170 -0.001 0.000 0.292 37 I C -1.423 174.587 176.117 -0.178 0.000 1.066 37 I CA -0.547 60.618 61.300 -0.224 0.000 1.053 37 I CB 1.620 39.415 38.000 -0.343 0.000 1.241 37 I HN 0.592 nan 8.210 nan 0.000 0.421 38 I N 7.810 128.260 120.570 -0.200 0.000 2.545 38 I HA 0.497 4.666 4.170 -0.001 0.000 0.292 38 I C -1.416 174.620 176.117 -0.135 0.000 1.040 38 I CA -0.692 60.415 61.300 -0.323 0.000 1.068 38 I CB 1.930 39.703 38.000 -0.378 0.000 1.251 38 I HN 0.566 nan 8.210 nan 0.000 0.424 39 Y N 2.778 122.888 120.300 -0.316 0.000 2.641 39 Y HA 0.615 5.165 4.550 -0.001 0.000 0.333 39 Y C -1.265 174.516 175.900 -0.198 0.000 1.174 39 Y CA -1.401 56.567 58.100 -0.219 0.000 1.057 39 Y CB 0.991 39.324 38.460 -0.211 0.000 1.322 39 Y HN 0.354 nan 8.280 nan 0.000 0.457 40 R N 1.081 121.571 120.500 -0.015 0.000 2.459 40 R HA 0.659 4.998 4.340 -0.001 0.000 0.281 40 R C -0.579 175.663 176.300 -0.096 0.000 1.050 40 R CA -0.456 55.591 56.100 -0.087 0.000 1.055 40 R CB 1.740 32.023 30.300 -0.029 0.000 1.045 40 R HN 0.892 nan 8.270 nan 0.000 0.495 41 T N -0.813 113.694 114.554 -0.078 0.000 2.838 41 T HA 0.154 4.503 4.350 -0.001 0.000 0.292 41 T C 0.599 175.308 174.700 0.015 0.000 1.113 41 T CA -0.782 61.293 62.100 -0.041 0.000 1.008 41 T CB 1.166 69.990 68.868 -0.073 0.000 1.259 41 T HN 0.801 nan 8.240 nan 0.000 0.520 42 N N -0.235 118.484 118.700 0.032 0.000 2.416 42 N HA 0.075 4.814 4.740 -0.001 0.000 0.177 42 N C 0.660 176.220 175.510 0.085 0.000 1.036 42 N CA 0.477 53.559 53.050 0.053 0.000 0.901 42 N CB -0.006 38.506 38.487 0.042 0.000 0.976 42 N HN 0.606 nan 8.380 nan 0.000 0.444 43 T N -1.831 112.801 114.554 0.131 0.000 2.927 43 T HA 0.535 4.884 4.350 -0.001 0.000 0.281 43 T C -0.116 174.710 174.700 0.208 0.000 0.998 43 T CA -0.920 61.275 62.100 0.159 0.000 1.019 43 T CB 1.805 70.782 68.868 0.182 0.000 1.061 43 T HN -0.125 nan 8.240 nan 0.000 0.518 44 V N 1.168 121.109 119.914 0.045 0.000 2.435 44 V HA 0.705 4.824 4.120 -0.001 0.000 0.290 44 V C 0.936 176.740 176.094 -0.483 0.000 1.030 44 V CA -0.536 61.683 62.300 -0.135 0.000 0.881 44 V CB 1.302 33.090 31.823 -0.057 0.000 0.983 44 V HN 1.239 nan 8.190 nan 0.000 0.445 45 G N 1.890 110.082 108.800 -1.013 0.000 2.461 45 G HA2 0.522 4.481 3.960 -0.001 0.000 0.329 45 G HA3 0.522 4.481 3.960 -0.001 0.000 0.329 45 G C 0.029 174.761 174.900 -0.280 0.000 1.170 45 G CA -0.232 44.349 45.100 -0.866 0.000 0.935 45 G HN 0.760 nan 8.290 nan 0.000 0.492 46 D N -0.464 119.853 120.400 -0.139 0.000 2.440 46 D HA 0.057 4.696 4.640 -0.001 0.000 0.216 46 D C -0.559 175.740 176.300 -0.001 0.000 1.150 46 D CA -0.264 53.703 54.000 -0.055 0.000 0.832 46 D CB 0.264 41.035 40.800 -0.049 0.000 0.992 46 D HN 0.129 nan 8.370 nan 0.000 0.502 47 D N 0.598 121.006 120.400 0.014 0.000 2.358 47 D HA 0.165 4.805 4.640 -0.001 0.000 0.244 47 D C -0.789 175.571 176.300 0.099 0.000 1.163 47 D CA 0.064 54.087 54.000 0.038 0.000 0.945 47 D CB 1.000 41.809 40.800 0.014 0.000 1.152 47 D HN 0.148 nan 8.370 nan 0.000 0.451 48 Y N 0.395 120.658 120.300 -0.061 0.000 2.361 48 Y HA 0.393 4.943 4.550 0.000 0.000 0.328 48 Y C -1.257 174.554 175.900 -0.148 0.000 1.044 48 Y CA -0.751 57.298 58.100 -0.085 0.000 1.085 48 Y CB 0.786 39.212 38.460 -0.056 0.000 1.194 48 Y HN 0.234 nan 8.280 nan 0.000 0.438 49 I N 9.622 129.624 120.570 -0.948 0.000 2.304 49 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 49 I C -2.064 173.323 176.117 -1.216 0.000 1.018 49 I CA -1.898 58.875 61.300 -0.878 0.000 1.260 49 I CB 1.208 38.724 38.000 -0.807 0.000 1.390 49 I HN 0.467 nan 8.210 nan 0.000 0.475 50 P HA 0.207 nan 4.420 nan 0.000 0.279 50 P C -0.314 176.807 177.300 -0.300 0.000 1.282 50 P CA -0.474 62.363 63.100 -0.439 0.000 0.788 50 P CB 1.035 32.683 31.700 -0.087 0.000 1.139 51 S N -1.169 114.422 115.700 -0.182 0.000 2.711 51 S HA 0.200 4.669 4.470 -0.001 0.000 0.247 51 S C 0.765 175.274 174.600 -0.151 0.000 1.079 51 S CA -0.541 57.574 58.200 -0.141 0.000 1.050 51 S CB -1.185 61.974 63.200 -0.069 0.000 0.885 51 S HN 0.607 nan 8.310 nan 0.000 0.498 52 C N 1.066 120.258 119.300 -0.180 0.000 2.517 52 C HA 0.716 5.176 4.460 -0.001 0.000 0.357 52 C C 0.756 175.693 174.990 -0.088 0.000 1.485 52 C CA -0.523 58.394 59.018 -0.168 0.000 2.148 52 C CB 0.359 27.965 27.740 -0.223 0.000 2.019 52 C HN 0.533 nan 8.230 nan 0.000 0.576 53 D N -1.345 119.029 120.400 -0.042 0.000 2.650 53 D HA 0.165 4.804 4.640 -0.001 0.000 0.265 53 D C 0.139 176.444 176.300 0.007 0.000 1.339 53 D CA -0.329 53.659 54.000 -0.020 0.000 0.816 53 D CB -1.239 39.551 40.800 -0.017 0.000 1.091 53 D HN 0.641 nan 8.370 nan 0.000 0.483 54 C N 0.895 120.217 119.300 0.035 0.000 2.665 54 C HA 0.332 4.791 4.460 -0.001 0.000 0.416 54 C C 2.046 177.043 174.990 0.011 0.000 1.305 54 C CA 0.746 59.792 59.018 0.046 0.000 1.903 54 C CB 0.422 28.213 27.740 0.084 0.000 2.704 54 C HN 0.616 nan 8.230 nan 0.000 0.629 55 T N -1.748 112.809 114.554 0.006 0.000 2.954 55 T HA 0.072 4.421 4.350 -0.001 0.000 0.252 55 T C 0.346 175.042 174.700 -0.006 0.000 0.983 55 T CA -0.057 62.038 62.100 -0.008 0.000 0.941 55 T CB -0.101 68.764 68.868 -0.006 0.000 1.141 55 T HN 0.744 nan 8.240 nan 0.000 0.500 56 Q N 1.607 121.409 119.800 0.003 0.000 2.344 56 Q HA 0.609 4.948 4.340 -0.001 0.000 0.253 56 Q C -0.522 175.480 176.000 0.004 0.000 1.050 56 Q CA -0.406 55.401 55.803 0.008 0.000 0.912 56 Q CB 0.312 29.053 28.738 0.006 0.000 1.258 56 Q HN 0.602 nan 8.270 nan 0.000 0.443 57 A N 3.288 126.115 122.820 0.012 0.000 2.548 57 A HA 0.879 5.198 4.320 -0.001 0.000 0.282 57 A C -0.897 176.737 177.584 0.084 0.000 1.288 57 A CA -0.509 51.537 52.037 0.015 0.000 0.748 57 A CB 2.159 21.126 19.000 -0.054 0.000 1.339 57 A HN 0.572 nan 8.150 nan 0.000 0.475 58 T N -1.035 113.598 114.554 0.132 0.000 2.932 58 T HA 0.616 4.965 4.350 -0.001 0.000 0.318 58 T C -1.982 172.949 174.700 0.386 0.000 1.265 58 T CA -0.266 61.999 62.100 0.275 0.000 1.036 58 T CB 1.138 70.159 68.868 0.255 0.000 1.209 58 T HN 1.631 nan 8.240 nan 0.000 0.484 59 Y N 2.086 122.515 120.300 0.215 0.000 2.588 59 Y HA 0.776 5.325 4.550 -0.001 0.000 0.343 59 Y C -1.866 173.879 175.900 -0.258 0.000 1.065 59 Y CA -1.865 56.281 58.100 0.077 0.000 1.038 59 Y CB 0.872 39.434 38.460 0.170 0.000 1.297 59 Y HN 0.684 nan 8.280 nan 0.000 0.467 60 Y N 3.097 122.946 120.300 -0.751 0.000 2.365 60 Y HA 0.463 5.012 4.550 -0.001 0.000 0.340 60 Y C -0.539 175.134 175.900 -0.378 0.000 1.016 60 Y CA -1.440 56.059 58.100 -1.002 0.000 1.196 60 Y CB 0.828 38.834 38.460 -0.758 0.000 1.167 60 Y HN 1.027 nan 8.280 nan 0.000 0.509 61 C N 9.097 127.869 119.300 -0.881 0.000 2.225 61 C HA 0.332 4.791 4.460 -0.001 0.000 0.323 61 C C 1.380 175.851 174.990 -0.864 0.000 1.164 61 C CA -0.946 57.699 59.018 -0.622 0.000 1.565 61 C CB -1.105 26.360 27.740 -0.458 0.000 2.124 61 C HN 1.120 nan 8.230 nan 0.000 0.461 62 K N 3.776 123.717 120.400 -0.765 0.000 2.020 62 K HA -0.214 4.105 4.320 -0.001 0.000 0.212 62 K C 2.253 178.737 176.600 -0.193 0.000 1.050 62 K CA 2.765 58.739 56.287 -0.522 0.000 0.929 62 K CB -0.441 31.991 32.500 -0.112 0.000 0.714 62 K HN 0.943 nan 8.250 nan 0.000 0.443 63 H N -0.870 118.117 119.070 -0.138 0.000 2.489 63 H HA 0.019 4.575 4.556 -0.001 0.000 0.293 63 H C 0.734 176.042 175.328 -0.034 0.000 1.066 63 H CA 1.048 57.062 56.048 -0.057 0.000 1.305 63 H CB 0.133 29.874 29.762 -0.035 0.000 1.386 63 H HN 0.095 nan 8.280 nan 0.000 0.551 64 K N 0.538 120.635 120.400 -0.505 0.000 2.367 64 K HA -0.037 4.283 4.320 -0.001 0.000 0.194 64 K C 0.427 176.949 176.600 -0.131 0.000 1.027 64 K CA 0.172 56.291 56.287 -0.280 0.000 1.075 64 K CB -0.134 32.252 32.500 -0.190 0.000 0.845 64 K HN 0.249 nan 8.250 nan 0.000 0.529 65 N N 2.064 120.673 118.700 -0.152 0.000 2.714 65 N HA -0.236 4.503 4.740 -0.001 0.000 0.252 65 N C -1.019 174.568 175.510 0.128 0.000 1.014 65 N CA 0.860 53.929 53.050 0.032 0.000 0.735 65 N CB -0.777 37.774 38.487 0.106 0.000 0.924 65 N HN 0.494 nan 8.380 nan 0.000 0.540 66 R N -2.043 118.470 120.500 0.023 0.000 2.716 66 R HA 0.485 4.825 4.340 -0.001 0.000 0.271 66 R C -1.293 175.022 176.300 0.025 0.000 1.028 66 R CA -0.997 55.145 56.100 0.069 0.000 0.883 66 R CB 0.466 30.689 30.300 -0.128 0.000 1.250 66 R HN -0.062 nan 8.270 nan 0.000 0.465 67 Y N 0.319 120.579 120.300 -0.067 0.000 2.335 67 Y HA 0.524 5.073 4.550 -0.001 0.000 0.323 67 Y C -0.497 175.242 175.900 -0.269 0.000 1.224 67 Y CA -0.204 57.856 58.100 -0.067 0.000 1.241 67 Y CB 1.194 39.649 38.460 -0.008 0.000 1.235 67 Y HN 0.395 nan 8.280 nan 0.000 0.492 68 F N 3.356 123.213 119.950 -0.155 0.000 2.547 68 F HA 0.441 4.967 4.527 -0.001 0.000 0.316 68 F C -2.333 173.510 175.800 0.072 0.000 1.121 68 F CA -2.587 55.356 58.000 -0.095 0.000 0.911 68 F CB 1.774 40.651 39.000 -0.204 0.000 1.179 68 F HN 0.258 nan 8.300 nan 0.000 0.443 69 P HA 0.392 nan 4.420 nan 0.000 0.274 69 P C -0.883 176.579 177.300 0.270 0.000 1.231 69 P CA -0.104 63.122 63.100 0.209 0.000 0.790 69 P CB 2.265 34.038 31.700 0.122 0.000 0.951 70 I N -0.025 120.673 120.570 0.213 0.000 2.743 70 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 70 I C -1.254 174.915 176.117 0.086 0.000 1.343 70 I CA -0.355 61.055 61.300 0.184 0.000 1.038 70 I CB 2.237 40.390 38.000 0.256 0.000 1.311 70 I HN 0.140 nan 8.210 nan 0.000 0.426 71 T N 6.598 121.193 114.554 0.068 0.000 2.749 71 T HA 0.517 4.866 4.350 -0.001 0.000 0.287 71 T C -0.291 174.427 174.700 0.030 0.000 0.970 71 T CA -0.439 61.684 62.100 0.038 0.000 0.980 71 T CB 1.174 70.067 68.868 0.041 0.000 0.924 71 T HN 0.435 nan 8.240 nan 0.000 0.456 72 V N 1.486 121.399 119.914 -0.002 0.000 2.850 72 V HA 0.850 4.969 4.120 -0.001 0.000 0.315 72 V C -0.092 175.997 176.094 -0.009 0.000 1.064 72 V CA -0.688 61.612 62.300 -0.001 0.000 0.979 72 V CB 1.869 33.657 31.823 -0.059 0.000 1.039 72 V HN 0.747 nan 8.190 nan 0.000 0.452 73 T N 2.501 117.052 114.554 -0.006 0.000 2.807 73 T HA 0.449 4.799 4.350 -0.001 0.000 0.279 73 T C -0.140 174.441 174.700 -0.198 0.000 0.993 73 T CA -0.132 61.908 62.100 -0.100 0.000 0.970 73 T CB 1.396 70.213 68.868 -0.085 0.000 0.950 73 T HN 1.042 nan 8.240 nan 0.000 0.441 74 S N 2.835 118.390 115.700 -0.242 0.000 2.545 74 S HA 0.292 4.761 4.470 -0.001 0.000 0.275 74 S C -0.825 173.498 174.600 -0.461 0.000 1.299 74 S CA -0.501 57.580 58.200 -0.199 0.000 1.048 74 S CB 0.090 63.251 63.200 -0.065 0.000 0.938 74 S HN 0.652 nan 8.310 nan 0.000 0.496 75 H N 3.491 122.549 119.070 -0.021 0.000 2.744 75 H HA 0.170 4.726 4.556 -0.001 0.000 0.339 75 H C 0.380 175.691 175.328 -0.028 0.000 1.004 75 H CA -0.520 55.496 56.048 -0.054 0.000 1.257 75 H CB 1.763 31.485 29.762 -0.067 0.000 1.552 75 H HN 0.768 nan 8.280 nan 0.000 0.522 76 D N 3.825 124.254 120.400 0.048 0.000 2.092 76 D HA -0.120 4.519 4.640 -0.001 0.000 0.193 76 D C 0.469 176.935 176.300 0.276 0.000 0.994 76 D CA 1.503 55.576 54.000 0.123 0.000 0.828 76 D CB 0.447 41.346 40.800 0.165 0.000 0.963 76 D HN 0.560 nan 8.370 nan 0.000 0.450 77 W N -1.849 119.516 121.300 0.107 0.000 3.083 77 W HA 0.562 5.221 4.660 -0.001 0.000 0.333 77 W C -1.724 174.812 176.519 0.029 0.000 1.217 77 W CA -1.137 56.164 57.345 -0.073 0.000 1.170 77 W CB 0.257 29.502 29.460 -0.358 0.000 1.437 77 W HN -0.117 nan 8.180 nan 0.000 0.557 78 Y N 1.006 121.357 120.300 0.086 0.000 2.521 78 Y HA 0.247 4.796 4.550 -0.001 0.000 0.332 78 Y C -0.886 175.026 175.900 0.021 0.000 1.121 78 Y CA -0.875 57.173 58.100 -0.087 0.000 1.037 78 Y CB 2.247 40.568 38.460 -0.231 0.000 1.330 78 Y HN 0.608 nan 8.280 nan 0.000 0.452 79 E N 5.487 125.550 120.200 -0.228 0.000 2.194 79 E HA 0.366 4.716 4.350 -0.001 0.000 0.284 79 E C -1.092 175.420 176.600 -0.147 0.000 1.035 79 E CA -0.425 55.879 56.400 -0.159 0.000 0.836 79 E CB 0.498 30.112 29.700 -0.143 0.000 1.070 79 E HN 0.423 nan 8.360 nan 0.000 0.401 80 I N 4.780 125.215 120.570 -0.226 0.000 2.336 80 I HA 0.120 4.289 4.170 -0.001 0.000 0.292 80 I C 0.812 176.857 176.117 -0.119 0.000 0.991 80 I CA -0.676 60.524 61.300 -0.166 0.000 1.227 80 I CB 1.063 38.884 38.000 -0.299 0.000 1.366 80 I HN 0.609 nan 8.210 nan 0.000 0.466 81 Q N 3.586 123.369 119.800 -0.029 0.000 2.967 81 Q HA 0.031 4.370 4.340 -0.001 0.000 0.201 81 Q C 0.270 176.287 176.000 0.029 0.000 1.148 81 Q CA 0.012 55.809 55.803 -0.010 0.000 1.177 81 Q CB 0.519 29.249 28.738 -0.014 0.000 1.323 81 Q HN 0.560 nan 8.270 nan 0.000 0.676 82 E N 0.098 120.302 120.200 0.008 0.000 2.366 82 E HA 0.220 4.569 4.350 -0.001 0.000 0.266 82 E C -0.806 175.749 176.600 -0.075 0.000 1.051 82 E CA -0.104 56.295 56.400 -0.001 0.000 0.884 82 E CB 0.635 30.326 29.700 -0.015 0.000 1.006 82 E HN 0.585 nan 8.360 nan 0.000 0.417 83 S N 2.362 117.966 115.700 -0.160 0.000 2.685 83 S HA 0.249 4.718 4.470 -0.001 0.000 0.282 83 S C 0.266 174.614 174.600 -0.420 0.000 1.159 83 S CA -0.770 57.199 58.200 -0.386 0.000 0.833 83 S CB 1.253 63.991 63.200 -0.770 0.000 1.151 83 S HN 0.507 nan 8.310 nan 0.000 0.485 84 E N 0.291 120.196 120.200 -0.492 0.000 2.204 84 E HA -0.024 4.325 4.350 -0.001 0.000 0.195 84 E C 1.137 177.596 176.600 -0.236 0.000 0.990 84 E CA 1.867 58.103 56.400 -0.273 0.000 0.821 84 E CB -0.555 29.060 29.700 -0.143 0.000 0.750 84 E HN 0.809 nan 8.360 nan 0.000 0.477 85 Y N -3.359 116.818 120.300 -0.205 0.000 2.444 85 Y HA 0.385 4.934 4.550 -0.001 0.000 0.252 85 Y C -0.112 175.611 175.900 -0.295 0.000 1.091 85 Y CA -0.684 57.218 58.100 -0.329 0.000 1.276 85 Y CB 0.266 38.353 38.460 -0.622 0.000 1.170 85 Y HN -0.217 nan 8.280 nan 0.000 0.517 86 Y N 2.231 122.404 120.300 -0.211 0.000 2.534 86 Y HA 0.596 5.145 4.550 -0.001 0.000 0.345 86 Y C -2.795 173.050 175.900 -0.091 0.000 1.031 86 Y CA -3.956 54.081 58.100 -0.105 0.000 1.022 86 Y CB 2.169 40.565 38.460 -0.107 0.000 1.292 86 Y HN -0.192 nan 8.280 nan 0.000 0.459 87 P HA 0.199 nan 4.420 nan 0.000 0.281 87 P C -0.866 176.553 177.300 0.199 0.000 1.281 87 P CA -0.836 62.327 63.100 0.105 0.000 0.811 87 P CB 1.491 33.232 31.700 0.068 0.000 1.154 88 K N 1.340 121.811 120.400 0.118 0.000 2.491 88 K HA -0.018 4.301 4.320 -0.001 0.000 0.279 88 K C 0.082 176.771 176.600 0.149 0.000 1.026 88 K CA 0.576 56.922 56.287 0.099 0.000 1.070 88 K CB -0.166 32.346 32.500 0.019 0.000 0.887 88 K HN 0.699 nan 8.250 nan 0.000 0.481 89 H N 2.218 121.280 119.070 -0.014 0.000 2.990 89 H HA 0.311 4.867 4.556 -0.001 0.000 0.336 89 H C -0.984 174.324 175.328 -0.033 0.000 1.306 89 H CA -1.042 54.984 56.048 -0.036 0.000 1.118 89 H CB 0.557 30.280 29.762 -0.065 0.000 1.856 89 H HN 0.273 nan 8.280 nan 0.000 0.538 90 I N 1.685 122.204 120.570 -0.085 0.000 2.365 90 I HA 0.231 4.400 4.170 -0.001 0.000 0.291 90 I C 0.342 176.396 176.117 -0.106 0.000 1.004 90 I CA 0.070 61.267 61.300 -0.171 0.000 1.311 90 I CB 1.011 38.860 38.000 -0.253 0.000 1.401 90 I HN 0.599 nan 8.210 nan 0.000 0.491 91 Q N 5.529 125.253 119.800 -0.127 0.000 2.337 91 Q HA 0.452 4.791 4.340 -0.001 0.000 0.270 91 Q C -1.770 174.248 176.000 0.030 0.000 1.043 91 Q CA -0.560 55.279 55.803 0.060 0.000 0.794 91 Q CB 2.030 30.850 28.738 0.137 0.000 1.281 91 Q HN 0.448 nan 8.270 nan 0.000 0.446 92 Y N 1.461 121.911 120.300 0.250 0.000 2.519 92 Y HA 0.339 4.889 4.550 -0.001 0.000 0.324 92 Y C 0.303 176.327 175.900 0.208 0.000 1.214 92 Y CA -0.712 57.529 58.100 0.235 0.000 1.260 92 Y CB 1.058 39.627 38.460 0.182 0.000 1.311 92 Y HN 0.750 nan 8.280 nan 0.000 0.505 93 N N 0.766 119.634 118.700 0.280 0.000 2.671 93 N HA -0.167 4.572 4.740 -0.001 0.000 0.261 93 N C -1.620 174.028 175.510 0.231 0.000 1.053 93 N CA 0.407 53.534 53.050 0.129 0.000 0.732 93 N CB -0.960 37.636 38.487 0.181 0.000 0.887 93 N HN 0.322 nan 8.380 nan 0.000 0.546 94 L N 0.310 121.651 121.223 0.196 0.000 2.332 94 L HA 0.634 4.973 4.340 -0.001 0.000 0.269 94 L C 0.624 177.605 176.870 0.186 0.000 1.016 94 L CA -0.604 54.352 54.840 0.193 0.000 0.809 94 L CB 1.677 43.811 42.059 0.126 0.000 1.280 94 L HN 0.160 nan 8.230 nan 0.000 0.447 95 L N 2.688 124.035 121.223 0.206 0.000 2.436 95 L HA 0.592 4.931 4.340 -0.001 0.000 0.268 95 L C -0.800 176.220 176.870 0.250 0.000 0.974 95 L CA -0.223 54.732 54.840 0.192 0.000 0.826 95 L CB 2.668 44.810 42.059 0.138 0.000 1.291 95 L HN 0.394 nan 8.230 nan 0.000 0.406 96 I N 1.527 122.206 120.570 0.181 0.000 2.608 96 I HA 0.833 5.003 4.170 -0.001 0.000 0.295 96 I C 0.127 176.335 176.117 0.151 0.000 1.049 96 I CA -0.458 60.916 61.300 0.124 0.000 1.063 96 I CB 2.316 40.276 38.000 -0.067 0.000 1.248 96 I HN 0.676 nan 8.210 nan 0.000 0.424 97 G N 3.168 112.074 108.800 0.176 0.000 2.687 97 G HA2 0.395 4.354 3.960 -0.001 0.000 0.291 97 G HA3 0.395 4.354 3.960 -0.001 0.000 0.291 97 G C -1.982 172.992 174.900 0.123 0.000 1.420 97 G CA -0.465 44.727 45.100 0.153 0.000 0.796 97 G HN 0.551 nan 8.290 nan 0.000 0.485 98 E N -0.614 119.611 120.200 0.042 0.000 2.227 98 E HA 0.578 4.928 4.350 -0.001 0.000 0.282 98 E C 0.060 176.601 176.600 -0.098 0.000 1.015 98 E CA -0.171 56.122 56.400 -0.179 0.000 0.823 98 E CB 1.239 30.840 29.700 -0.165 0.000 1.081 98 E HN 1.077 nan 8.360 nan 0.000 0.396 99 G N 4.038 112.733 108.800 -0.174 0.000 2.340 99 G HA2 0.141 4.100 3.960 -0.001 0.000 0.298 99 G HA3 0.141 4.100 3.960 -0.001 0.000 0.298 99 G C -3.063 171.743 174.900 -0.156 0.000 1.498 99 G CA -0.960 44.072 45.100 -0.112 0.000 0.847 99 G HN 0.402 nan 8.290 nan 0.000 0.594 100 P HA 0.510 nan 4.420 nan 0.000 0.274 100 P C -0.534 176.777 177.300 0.018 0.000 1.231 100 P CA -0.239 62.786 63.100 -0.125 0.000 0.790 100 P CB 1.741 33.327 31.700 -0.189 0.000 0.951 101 C N 2.154 121.495 119.300 0.068 0.000 3.113 101 C HA 0.490 4.949 4.460 -0.001 0.000 0.376 101 C C -1.497 173.418 174.990 -0.124 0.000 1.077 101 C CA -0.266 58.773 59.018 0.036 0.000 1.253 101 C CB 1.217 28.923 27.740 -0.056 0.000 1.637 101 C HN 0.619 nan 8.230 nan 0.000 0.535 102 E N 3.189 123.259 120.200 -0.217 0.000 2.429 102 E HA 0.509 4.858 4.350 -0.001 0.000 0.276 102 E C -2.685 173.840 176.600 -0.125 0.000 0.953 102 E CA -1.620 54.599 56.400 -0.301 0.000 0.787 102 E CB 1.691 30.977 29.700 -0.690 0.000 1.307 102 E HN 0.428 nan 8.360 nan 0.000 0.458 103 P HA 0.053 nan 4.420 nan 0.000 0.264 103 P C 0.684 177.992 177.300 0.014 0.000 1.179 103 P CA 1.643 64.745 63.100 0.003 0.000 0.763 103 P CB 0.334 32.034 31.700 0.001 0.000 0.806 104 G N 2.283 111.116 108.800 0.056 0.000 2.217 104 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.246 104 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.246 104 G C 0.817 175.760 174.900 0.072 0.000 0.990 104 G CA 0.210 45.348 45.100 0.062 0.000 0.627 104 G HN 0.487 nan 8.290 nan 0.000 0.522 105 D N 0.251 120.691 120.400 0.067 0.000 2.347 105 D HA 0.146 4.785 4.640 -0.001 0.000 0.213 105 D C 1.472 177.818 176.300 0.076 0.000 0.985 105 D CA 0.416 54.458 54.000 0.070 0.000 0.879 105 D CB -0.204 40.642 40.800 0.076 0.000 0.919 105 D HN 0.493 nan 8.370 nan 0.000 0.526 106 C N 0.523 119.869 119.300 0.076 0.000 2.611 106 C HA 0.391 4.850 4.460 -0.001 0.000 0.416 106 C C 1.934 176.973 174.990 0.081 0.000 1.366 106 C CA 0.904 59.967 59.018 0.074 0.000 1.761 106 C CB -0.178 27.620 27.740 0.097 0.000 2.619 106 C HN 0.692 nan 8.230 nan 0.000 0.606 107 G N 2.380 111.243 108.800 0.105 0.000 2.232 107 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.226 107 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.226 107 G C 0.453 175.471 174.900 0.198 0.000 0.996 107 G CA 0.052 45.238 45.100 0.143 0.000 0.626 107 G HN 1.294 nan 8.290 nan 0.000 0.509 108 G N 0.902 109.840 108.800 0.230 0.000 2.353 108 G HA2 0.410 4.369 3.960 -0.001 0.000 0.239 108 G HA3 0.410 4.369 3.960 -0.001 0.000 0.239 108 G C 0.236 175.328 174.900 0.319 0.000 1.295 108 G CA 0.383 45.674 45.100 0.319 0.000 0.884 108 G HN 0.540 nan 8.290 nan 0.000 0.537 109 K N 0.312 120.874 120.400 0.270 0.000 2.237 109 K HA 0.345 4.664 4.320 -0.001 0.000 0.270 109 K C -0.524 176.235 176.600 0.264 0.000 1.015 109 K CA -0.538 55.885 56.287 0.226 0.000 0.949 109 K CB 1.422 34.017 32.500 0.158 0.000 0.976 109 K HN 0.283 nan 8.250 nan 0.000 0.472 110 L N 3.880 125.195 121.223 0.154 0.000 2.333 110 L HA 0.446 4.785 4.340 -0.001 0.000 0.280 110 L C -1.773 175.105 176.870 0.013 0.000 1.004 110 L CA -0.484 54.355 54.840 -0.003 0.000 0.820 110 L CB 1.065 42.870 42.059 -0.423 0.000 1.247 110 L HN 0.425 nan 8.230 nan 0.000 0.416 111 L N 4.879 126.140 121.223 0.063 0.000 2.354 111 L HA 0.756 5.095 4.340 -0.001 0.000 0.264 111 L C -0.053 176.826 176.870 0.016 0.000 1.008 111 L CA -0.349 54.516 54.840 0.042 0.000 0.819 111 L CB 1.885 43.988 42.059 0.074 0.000 1.339 111 L HN 0.849 nan 8.230 nan 0.000 0.420 112 C N -0.835 118.466 119.300 0.003 0.000 2.711 112 C HA 0.513 4.972 4.460 -0.001 0.000 0.410 112 C C 1.593 176.548 174.990 -0.058 0.000 1.553 112 C CA -0.639 58.373 59.018 -0.011 0.000 1.759 112 C CB 1.263 29.023 27.740 0.034 0.000 2.077 112 C HN 0.978 nan 8.230 nan 0.000 0.483 113 K N 0.163 120.466 120.400 -0.161 0.000 2.362 113 K HA -0.116 4.204 4.320 -0.001 0.000 0.200 113 K C 1.157 177.564 176.600 -0.321 0.000 1.046 113 K CA 1.909 58.039 56.287 -0.261 0.000 0.952 113 K CB -0.544 31.756 32.500 -0.334 0.000 0.753 113 K HN 0.873 nan 8.250 nan 0.000 0.466 114 H N -0.020 119.062 119.070 0.020 0.000 2.520 114 H HA 0.273 4.828 4.556 -0.002 0.000 0.279 114 H C 0.994 176.391 175.328 0.116 0.000 0.990 114 H CA 0.488 56.572 56.048 0.061 0.000 1.288 114 H CB 0.939 30.748 29.762 0.078 0.000 1.446 114 H HN 0.464 nan 8.280 nan 0.000 0.538 115 G N -0.615 108.275 108.800 0.150 0.000 2.367 115 G HA2 0.171 4.130 3.960 -0.001 0.000 0.272 115 G HA3 0.171 4.130 3.960 -0.001 0.000 0.272 115 G C -1.601 173.308 174.900 0.015 0.000 1.271 115 G CA -0.573 44.592 45.100 0.108 0.000 0.893 115 G HN 0.005 nan 8.290 nan 0.000 0.485 116 V N 1.738 121.629 119.914 -0.038 0.000 2.455 116 V HA 0.359 4.478 4.120 -0.001 0.000 0.273 116 V C 1.503 177.527 176.094 -0.116 0.000 1.045 116 V CA 0.461 62.726 62.300 -0.058 0.000 0.976 116 V CB 0.738 32.523 31.823 -0.063 0.000 0.993 116 V HN 0.802 nan 8.190 nan 0.000 0.475 117 I N 1.593 122.116 120.570 -0.078 0.000 4.181 117 I HA 0.704 4.873 4.170 -0.001 0.000 0.331 117 I C 0.736 176.830 176.117 -0.038 0.000 1.312 117 I CA 0.234 61.484 61.300 -0.083 0.000 1.146 117 I CB 0.644 38.606 38.000 -0.064 0.000 1.074 117 I HN 0.633 nan 8.210 nan 0.000 0.402 118 G N 2.289 111.079 108.800 -0.017 0.000 2.495 118 G HA2 0.619 4.578 3.960 -0.001 0.000 0.294 118 G HA3 0.619 4.578 3.960 -0.001 0.000 0.294 118 G C -1.617 173.375 174.900 0.153 0.000 1.397 118 G CA -0.666 44.479 45.100 0.075 0.000 0.790 118 G HN 0.322 nan 8.290 nan 0.000 0.486 119 I N -1.975 118.746 120.570 0.253 0.000 2.686 119 I HA 0.712 4.881 4.170 -0.001 0.000 0.295 119 I C -0.210 176.104 176.117 0.328 0.000 1.114 119 I CA -1.440 60.031 61.300 0.286 0.000 1.038 119 I CB 2.129 40.240 38.000 0.184 0.000 1.238 119 I HN 0.318 nan 8.210 nan 0.000 0.420 120 V N 3.538 123.611 119.914 0.265 0.000 2.617 120 V HA -0.005 4.115 4.120 -0.001 0.000 0.304 120 V C 1.135 177.231 176.094 0.003 0.000 1.040 120 V CA 1.029 63.289 62.300 -0.067 0.000 1.149 120 V CB 0.638 32.413 31.823 -0.079 0.000 0.914 120 V HN 1.045 nan 8.190 nan 0.000 0.487 121 T N 2.218 116.748 114.554 -0.041 0.000 2.969 121 T HA 0.605 4.954 4.350 -0.001 0.000 0.258 121 T C 0.127 174.909 174.700 0.136 0.000 0.962 121 T CA 0.700 62.865 62.100 0.108 0.000 0.903 121 T CB 0.247 69.222 68.868 0.178 0.000 1.177 121 T HN 1.075 nan 8.240 nan 0.000 0.511 122 A N -0.769 122.053 122.820 0.003 0.000 2.586 122 A HA 0.773 5.092 4.320 -0.001 0.000 0.291 122 A C -0.341 177.192 177.584 -0.086 0.000 1.062 122 A CA -0.186 51.874 52.037 0.039 0.000 0.666 122 A CB 0.827 19.885 19.000 0.095 0.000 1.281 122 A HN 0.648 nan 8.150 nan 0.000 0.421 123 G N -1.457 107.317 108.800 -0.045 0.000 2.576 123 G HA2 0.928 4.887 3.960 -0.001 0.000 0.290 123 G HA3 0.928 4.887 3.960 -0.001 0.000 0.290 123 G C -0.340 174.540 174.900 -0.035 0.000 1.442 123 G CA 0.191 45.246 45.100 -0.075 0.000 0.792 123 G HN 2.549 nan 8.290 nan 0.000 0.491 124 G N -0.857 107.930 108.800 -0.022 0.000 2.368 124 G HA2 0.489 4.448 3.960 -0.001 0.000 0.303 124 G HA3 0.489 4.448 3.960 -0.001 0.000 0.303 124 G C -0.462 174.461 174.900 0.039 0.000 1.590 124 G CA 0.796 45.894 45.100 -0.004 0.000 0.938 124 G HN 1.832 nan 8.290 nan 0.000 0.675 125 D N 0.878 121.297 120.400 0.031 0.000 2.697 125 D HA -0.191 4.448 4.640 -0.001 0.000 0.235 125 D C 1.110 177.477 176.300 0.112 0.000 1.167 125 D CA 1.844 55.884 54.000 0.066 0.000 0.656 125 D CB -0.965 39.882 40.800 0.079 0.000 1.025 125 D HN 0.996 nan 8.370 nan 0.000 0.419 126 N N -0.894 117.808 118.700 0.002 0.000 2.778 126 N HA -0.266 4.473 4.740 -0.001 0.000 0.249 126 N C -0.507 174.785 175.510 -0.363 0.000 1.069 126 N CA 1.529 54.501 53.050 -0.131 0.000 0.831 126 N CB -1.449 36.955 38.487 -0.139 0.000 1.142 126 N HN 0.665 nan 8.380 nan 0.000 0.573 127 H N -1.209 117.829 119.070 -0.054 0.000 2.747 127 H HA 0.730 5.285 4.556 -0.001 0.000 0.371 127 H C -0.534 174.714 175.328 -0.134 0.000 1.161 127 H CA -0.623 55.380 56.048 -0.076 0.000 1.167 127 H CB 2.493 32.214 29.762 -0.067 0.000 1.732 127 H HN -0.019 nan 8.280 nan 0.000 0.544 128 V N 1.119 120.972 119.914 -0.103 0.000 2.789 128 V HA 0.871 4.990 4.120 -0.001 0.000 0.311 128 V C -1.157 174.680 176.094 -0.428 0.000 1.073 128 V CA -0.456 61.642 62.300 -0.336 0.000 0.921 128 V CB 1.470 32.968 31.823 -0.541 0.000 1.009 128 V HN 0.986 nan 8.190 nan 0.000 0.426 129 A N 5.563 128.065 122.820 -0.531 0.000 2.355 129 A HA 1.002 5.321 4.320 -0.001 0.000 0.324 129 A C -1.451 175.786 177.584 -0.578 0.000 1.117 129 A CA -0.485 51.333 52.037 -0.365 0.000 0.785 129 A CB 1.275 20.173 19.000 -0.169 0.000 1.254 129 A HN 0.842 nan 8.150 nan 0.000 0.453 130 F N 0.234 120.176 119.950 -0.014 0.000 2.588 130 F HA 0.530 5.057 4.527 -0.001 0.000 0.310 130 F C 0.020 175.871 175.800 0.084 0.000 1.082 130 F CA -0.789 57.227 58.000 0.028 0.000 0.929 130 F CB 1.480 40.480 39.000 0.000 0.000 1.254 130 F HN 0.381 nan 8.300 nan 0.000 0.455 131 I N 1.898 122.649 120.570 0.301 0.000 2.556 131 I HA 0.059 4.228 4.170 -0.001 0.000 0.284 131 I C 0.037 176.324 176.117 0.283 0.000 1.114 131 I CA 0.053 61.516 61.300 0.271 0.000 1.418 131 I CB 0.380 38.498 38.000 0.197 0.000 1.394 131 I HN 0.488 nan 8.210 nan 0.000 0.552 132 D N 7.186 127.784 120.400 0.329 0.000 2.393 132 D HA 0.142 4.781 4.640 -0.001 0.000 0.232 132 D C 0.892 177.418 176.300 0.378 0.000 1.192 132 D CA -0.036 54.150 54.000 0.310 0.000 0.882 132 D CB 0.912 41.942 40.800 0.384 0.000 1.038 132 D HN 0.451 nan 8.370 nan 0.000 0.499 133 L N 3.346 124.701 121.223 0.220 0.000 2.275 133 L HA -0.063 4.277 4.340 -0.001 0.000 0.215 133 L C 2.390 179.342 176.870 0.137 0.000 1.119 133 L CA 0.491 55.445 54.840 0.189 0.000 0.790 133 L CB -0.066 41.940 42.059 -0.089 0.000 0.919 133 L HN 0.265 nan 8.230 nan 0.000 0.443 134 R N -0.895 119.617 120.500 0.021 0.000 2.127 134 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 134 R C 2.024 178.247 176.300 -0.128 0.000 1.134 134 R CA 1.012 57.044 56.100 -0.114 0.000 0.975 134 R CB -0.415 29.761 30.300 -0.206 0.000 0.865 134 R HN 0.480 nan 8.270 nan 0.000 0.447 135 H N -1.220 117.874 119.070 0.040 0.000 2.524 135 H HA -0.027 4.528 4.556 -0.001 0.000 0.282 135 H C 0.628 175.805 175.328 -0.253 0.000 1.016 135 H CA 0.890 56.863 56.048 -0.125 0.000 1.270 135 H CB 0.210 29.837 29.762 -0.226 0.000 1.394 135 H HN 0.176 nan 8.280 nan 0.000 0.568 136 F N -0.090 119.977 119.950 0.194 0.000 2.684 136 F HA 0.149 4.675 4.527 -0.002 0.000 0.298 136 F C 0.783 176.736 175.800 0.256 0.000 1.120 136 F CA -0.100 58.031 58.000 0.217 0.000 1.332 136 F CB 0.416 39.579 39.000 0.272 0.000 0.986 136 F HN 0.108 nan 8.300 nan 0.000 0.524 137 H N -0.478 118.690 119.070 0.164 0.000 2.856 137 H HA 0.313 4.868 4.556 -0.002 0.000 0.355 137 H C -1.164 174.179 175.328 0.025 0.000 1.079 137 H CA -1.013 55.101 56.048 0.110 0.000 1.240 137 H CB 1.634 31.409 29.762 0.021 0.000 1.701 137 H HN -0.083 nan 8.280 nan 0.000 0.527 138 C N 4.523 123.626 119.300 -0.327 0.000 2.627 138 C HA 0.471 4.931 4.460 -0.001 0.000 0.404 138 C C 1.478 176.431 174.990 -0.062 0.000 1.340 138 C CA 0.058 58.978 59.018 -0.163 0.000 1.758 138 C CB -1.178 26.471 27.740 -0.153 0.000 2.501 138 C HN 0.777 nan 8.230 nan 0.000 0.588 139 A N 0.000 122.858 122.820 0.064 0.000 2.254 139 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 139 A CA 0.000 52.098 52.037 0.102 0.000 0.836 139 A CB 0.000 19.021 19.000 0.035 0.000 0.831 139 A HN 0.000 nan 8.150 nan 0.000 0.486