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 2p7l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPEXXXX DATA SEQUENCE XXEGRSIYFY DFDNHLFELH AGTLEERLKR Y 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 3.369 123.931 120.570 -0.012 0.000 2.664 2 I HA 0.043 4.213 4.170 -0.001 0.000 0.284 2 I C 1.028 177.138 176.117 -0.011 0.000 1.154 2 I CA 0.754 62.044 61.300 -0.015 0.000 1.402 2 I CB 0.670 38.655 38.000 -0.024 0.000 1.395 2 I HN 0.902 nan 8.210 nan 0.000 0.545 3 S N 4.150 119.846 115.700 -0.006 0.000 2.496 3 S HA 0.318 4.788 4.470 -0.001 0.000 0.224 3 S C 0.779 175.379 174.600 -0.000 0.000 0.996 3 S CA 0.243 58.443 58.200 -0.000 0.000 0.927 3 S CB 0.396 63.600 63.200 0.007 0.000 0.774 3 S HN 0.934 nan 8.310 nan 0.000 0.524 4 G N 0.435 109.231 108.800 -0.006 0.000 2.345 4 G HA2 0.340 4.299 3.960 -0.001 0.000 0.285 4 G HA3 0.340 4.299 3.960 -0.001 0.000 0.285 4 G C -1.869 173.020 174.900 -0.019 0.000 1.297 4 G CA -0.627 44.468 45.100 -0.009 0.000 0.875 4 G HN 0.441 nan 8.290 nan 0.000 0.506 5 L N 1.184 122.396 121.223 -0.018 0.000 2.367 5 L HA 0.665 5.004 4.340 -0.001 0.000 0.275 5 L C 1.605 178.475 176.870 -0.001 0.000 1.129 5 L CA 1.102 55.918 54.840 -0.039 0.000 0.839 5 L CB 1.498 43.533 42.059 -0.040 0.000 1.133 5 L HN 0.740 nan 8.230 nan 0.000 0.453 6 S N 3.867 119.539 115.700 -0.046 0.000 2.371 6 S HA 0.138 4.607 4.470 -0.001 0.000 0.219 6 S C 0.246 174.895 174.600 0.081 0.000 1.040 6 S CA 0.732 58.963 58.200 0.052 0.000 0.958 6 S CB -0.119 63.084 63.200 0.005 0.000 0.860 6 S HN 0.911 nan 8.310 nan 0.000 0.487 7 H N -1.694 117.215 119.070 -0.269 0.000 2.887 7 H HA 0.429 4.985 4.556 -0.001 0.000 0.290 7 H C -1.724 173.414 175.328 -0.316 0.000 1.429 7 H CA -0.953 54.849 56.048 -0.410 0.000 1.137 7 H CB 0.092 29.147 29.762 -1.179 0.000 1.824 7 H HN 0.244 nan 8.280 nan 0.000 0.520 8 I N 1.608 122.087 120.570 -0.151 0.000 2.447 8 I HA 0.260 4.429 4.170 -0.001 0.000 0.287 8 I C -0.479 175.610 176.117 -0.047 0.000 1.023 8 I CA -0.464 60.753 61.300 -0.139 0.000 1.083 8 I CB 2.184 40.139 38.000 -0.076 0.000 1.245 8 I HN 0.478 nan 8.210 nan 0.000 0.434 9 T N 7.255 121.777 114.554 -0.054 0.000 2.794 9 T HA 0.645 4.994 4.350 -0.001 0.000 0.280 9 T C -0.284 174.410 174.700 -0.009 0.000 0.987 9 T CA -0.391 61.719 62.100 0.016 0.000 0.993 9 T CB 1.018 69.909 68.868 0.040 0.000 0.939 9 T HN 0.274 nan 8.240 nan 0.000 0.449 10 L N 3.999 125.237 121.223 0.026 0.000 2.365 10 L HA 0.603 4.942 4.340 -0.001 0.000 0.273 10 L C -0.683 176.261 176.870 0.124 0.000 1.000 10 L CA -1.275 53.556 54.840 -0.015 0.000 0.819 10 L CB 1.773 43.750 42.059 -0.136 0.000 1.284 10 L HN 0.380 nan 8.230 nan 0.000 0.418 11 I N 3.890 124.583 120.570 0.205 0.000 2.336 11 I HA 0.505 4.674 4.170 -0.001 0.000 0.292 11 I C 0.077 176.357 176.117 0.271 0.000 0.991 11 I CA -0.628 60.795 61.300 0.204 0.000 1.227 11 I CB 1.569 39.660 38.000 0.153 0.000 1.366 11 I HN 0.298 nan 8.210 nan 0.000 0.466 12 V N 3.433 123.471 119.914 0.208 0.000 2.962 12 V HA 0.592 4.711 4.120 -0.001 0.000 0.313 12 V C 0.547 176.716 176.094 0.126 0.000 1.099 12 V CA -0.911 61.505 62.300 0.192 0.000 0.971 12 V CB 2.354 34.309 31.823 0.219 0.000 1.028 12 V HN 0.647 nan 8.190 nan 0.000 0.430 13 K N 0.714 121.172 120.400 0.097 0.000 2.228 13 K HA 0.143 4.463 4.320 -0.001 0.000 0.202 13 K C 0.397 177.029 176.600 0.053 0.000 1.051 13 K CA 1.481 57.807 56.287 0.064 0.000 0.960 13 K CB 0.054 32.581 32.500 0.045 0.000 0.743 13 K HN 0.913 nan 8.250 nan 0.000 0.458 14 D N -0.277 120.156 120.400 0.055 0.000 2.386 14 D HA 0.082 4.721 4.640 -0.001 0.000 0.247 14 D C 0.418 176.756 176.300 0.063 0.000 1.336 14 D CA -0.218 53.801 54.000 0.032 0.000 0.976 14 D CB 0.875 41.658 40.800 -0.028 0.000 1.257 14 D HN -0.079 nan 8.370 nan 0.000 0.570 15 L N 3.278 124.556 121.223 0.092 0.000 2.042 15 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 15 L C 2.139 179.092 176.870 0.138 0.000 1.076 15 L CA 1.194 56.118 54.840 0.140 0.000 0.749 15 L CB -0.319 41.830 42.059 0.150 0.000 0.893 15 L HN 0.402 nan 8.230 nan 0.000 0.432 16 N N -0.083 118.671 118.700 0.089 0.000 2.069 16 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 16 N C 1.774 177.324 175.510 0.067 0.000 1.031 16 N CA 1.385 54.483 53.050 0.080 0.000 0.852 16 N CB -0.248 38.264 38.487 0.040 0.000 1.018 16 N HN 0.384 nan 8.380 nan 0.000 0.423 17 K N 0.143 120.539 120.400 -0.006 0.000 2.026 17 K HA -0.044 4.275 4.320 -0.001 0.000 0.208 17 K C 2.078 178.721 176.600 0.073 0.000 1.048 17 K CA 1.429 57.656 56.287 -0.100 0.000 0.929 17 K CB -0.348 31.920 32.500 -0.386 0.000 0.713 17 K HN 0.170 nan 8.250 nan 0.000 0.439 18 T N 0.856 115.497 114.554 0.144 0.000 2.746 18 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 18 T C 1.924 176.785 174.700 0.268 0.000 1.039 18 T CA 1.762 64.036 62.100 0.291 0.000 1.142 18 T CB -0.361 68.646 68.868 0.231 0.000 0.866 18 T HN 0.289 nan 8.240 nan 0.000 0.444 19 T N 2.119 116.803 114.554 0.216 0.000 2.635 19 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 19 T C 2.351 177.170 174.700 0.197 0.000 1.040 19 T CA 1.456 63.695 62.100 0.231 0.000 1.156 19 T CB -0.671 68.417 68.868 0.367 0.000 0.863 19 T HN 0.452 nan 8.240 nan 0.000 0.430 20 A N 0.834 123.778 122.820 0.208 0.000 1.940 20 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 20 A C 2.036 179.749 177.584 0.214 0.000 1.176 20 A CA 1.646 53.792 52.037 0.181 0.000 0.631 20 A CB -1.010 18.082 19.000 0.153 0.000 0.814 20 A HN 0.523 nan 8.150 nan 0.000 0.446 21 F N 0.628 120.685 119.950 0.178 0.000 2.069 21 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 21 F C 1.906 177.783 175.800 0.127 0.000 1.113 21 F CA 1.921 60.047 58.000 0.210 0.000 1.214 21 F CB -0.292 38.934 39.000 0.377 0.000 0.978 21 F HN 0.144 nan 8.300 nan 0.000 0.474 22 L N -0.121 121.196 121.223 0.156 0.000 2.083 22 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 22 L C 2.489 179.358 176.870 -0.000 0.000 1.083 22 L CA 1.513 56.347 54.840 -0.009 0.000 0.752 22 L CB -0.822 41.021 42.059 -0.360 0.000 0.899 22 L HN 0.285 nan 8.230 nan 0.000 0.433 23 Q N -0.432 119.379 119.800 0.019 0.000 2.083 23 Q HA -0.142 4.197 4.340 -0.001 0.000 0.198 23 Q C 2.025 178.014 176.000 -0.018 0.000 0.969 23 Q CA 1.264 57.097 55.803 0.050 0.000 0.838 23 Q CB -0.076 28.726 28.738 0.105 0.000 0.900 23 Q HN 0.458 nan 8.270 nan 0.000 0.436 24 N N 0.423 119.084 118.700 -0.064 0.000 2.188 24 N HA -0.077 4.662 4.740 -0.001 0.000 0.184 24 N C 1.659 177.029 175.510 -0.233 0.000 1.018 24 N CA 1.155 54.131 53.050 -0.123 0.000 0.858 24 N CB 0.064 38.488 38.487 -0.105 0.000 0.989 24 N HN 0.263 nan 8.380 nan 0.000 0.426 25 I N -1.347 118.982 120.570 -0.401 0.000 2.810 25 I HA -0.007 4.163 4.170 -0.001 0.000 0.262 25 I C 0.607 176.374 176.117 -0.583 0.000 1.131 25 I CA 0.580 61.512 61.300 -0.613 0.000 1.453 25 I CB 0.032 37.343 38.000 -1.149 0.000 1.161 25 I HN -0.089 nan 8.210 nan 0.000 0.444 26 F N 0.661 120.434 119.950 -0.294 0.000 2.695 26 F HA 0.255 4.782 4.527 -0.001 0.000 0.303 26 F C 0.572 176.284 175.800 -0.147 0.000 1.091 26 F CA -0.269 57.568 58.000 -0.273 0.000 1.300 26 F CB -0.348 38.376 39.000 -0.460 0.000 1.071 26 F HN 0.004 nan 8.300 nan 0.000 0.578 27 N N 0.430 119.157 118.700 0.044 0.000 2.725 27 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 27 N C 0.234 175.802 175.510 0.098 0.000 1.103 27 N CA 0.685 53.768 53.050 0.055 0.000 0.707 27 N CB -1.306 37.212 38.487 0.051 0.000 1.043 27 N HN 0.324 nan 8.380 nan 0.000 0.553 28 A N 0.618 123.506 122.820 0.113 0.000 2.540 28 A HA 0.131 4.450 4.320 -0.001 0.000 0.239 28 A C 0.721 178.477 177.584 0.288 0.000 1.061 28 A CA 0.322 52.462 52.037 0.172 0.000 0.758 28 A CB 0.305 19.334 19.000 0.047 0.000 0.991 28 A HN 0.319 nan 8.150 nan 0.000 0.502 29 E N 2.261 122.643 120.200 0.304 0.000 2.114 29 E HA 0.242 4.592 4.350 -0.001 0.000 0.266 29 E C -0.329 176.384 176.600 0.188 0.000 0.896 29 E CA -0.356 56.176 56.400 0.220 0.000 0.750 29 E CB 0.568 30.346 29.700 0.130 0.000 1.121 29 E HN 0.737 nan 8.360 nan 0.000 0.413 30 E N 4.619 124.858 120.200 0.064 0.000 2.376 30 E HA 0.051 4.400 4.350 -0.001 0.000 0.266 30 E C 0.677 177.197 176.600 -0.132 0.000 1.009 30 E CA 0.138 56.363 56.400 -0.292 0.000 0.902 30 E CB 0.534 30.038 29.700 -0.327 0.000 0.972 30 E HN 0.717 nan 8.360 nan 0.000 0.439 31 I N 1.787 122.291 120.570 -0.110 0.000 4.442 31 I HA 0.374 4.543 4.170 -0.001 0.000 0.331 31 I C -0.800 175.356 176.117 0.066 0.000 1.364 31 I CA -0.614 60.683 61.300 -0.006 0.000 1.207 31 I CB 0.549 38.564 38.000 0.025 0.000 1.298 31 I HN 0.421 nan 8.210 nan 0.000 0.463 32 Y N 0.755 120.944 120.300 -0.185 0.000 2.521 32 Y HA 0.650 5.200 4.550 -0.001 0.000 0.328 32 Y C -1.618 174.069 175.900 -0.356 0.000 1.151 32 Y CA -0.734 57.202 58.100 -0.272 0.000 1.054 32 Y CB 1.931 40.156 38.460 -0.391 0.000 1.338 32 Y HN 0.008 nan 8.280 nan 0.000 0.453 33 S N 3.568 118.720 115.700 -0.914 0.000 2.603 33 S HA 0.781 5.250 4.470 -0.001 0.000 0.274 33 S C -1.609 172.516 174.600 -0.792 0.000 1.168 33 S CA 0.016 57.829 58.200 -0.644 0.000 0.963 33 S CB 0.699 63.692 63.200 -0.346 0.000 1.078 33 S HN 1.123 nan 8.310 nan 0.000 0.477 34 S N 2.578 117.953 115.700 -0.540 0.000 2.697 34 S HA 1.033 5.502 4.470 -0.001 0.000 0.289 34 S C -0.036 174.486 174.600 -0.131 0.000 1.149 34 S CA -0.363 57.630 58.200 -0.344 0.000 0.850 34 S CB 1.234 64.288 63.200 -0.243 0.000 1.151 34 S HN 2.062 nan 8.310 nan 0.000 0.491 35 G N -0.013 108.751 108.800 -0.061 0.000 2.435 35 G HA2 0.355 4.315 3.960 -0.001 0.000 0.603 35 G HA3 0.355 4.315 3.960 -0.001 0.000 0.603 35 G C -2.121 172.781 174.900 0.004 0.000 1.496 35 G CA -0.439 44.660 45.100 -0.002 0.000 0.896 35 G HN 0.937 nan 8.290 nan 0.000 0.657 36 D N 1.000 121.431 120.400 0.052 0.000 2.337 36 D HA 0.235 4.875 4.640 -0.001 0.000 0.238 36 D C 1.310 177.674 176.300 0.106 0.000 1.331 36 D CA -0.257 53.782 54.000 0.065 0.000 0.967 36 D CB 0.833 41.677 40.800 0.072 0.000 1.382 36 D HN 0.646 nan 8.370 nan 0.000 0.549 37 K N 0.477 120.918 120.400 0.067 0.000 2.152 37 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 37 K C 1.274 177.924 176.600 0.083 0.000 1.048 37 K CA 1.886 58.211 56.287 0.065 0.000 0.933 37 K CB -0.420 32.104 32.500 0.041 0.000 0.721 37 K HN 0.290 nan 8.250 nan 0.000 0.447 38 T N -2.701 111.911 114.554 0.097 0.000 3.113 38 T HA -0.037 4.313 4.350 -0.001 0.000 0.263 38 T C 0.875 175.706 174.700 0.220 0.000 1.143 38 T CA 0.160 62.328 62.100 0.114 0.000 1.090 38 T CB -0.178 68.740 68.868 0.083 0.000 0.922 38 T HN 0.275 nan 8.240 nan 0.000 0.521 39 F N 1.388 121.339 119.950 0.001 0.000 2.688 39 F HA 0.482 5.009 4.527 -0.001 0.000 0.310 39 F C 0.800 176.604 175.800 0.007 0.000 1.098 39 F CA -1.414 56.588 58.000 0.003 0.000 1.228 39 F CB 0.153 39.154 39.000 0.001 0.000 1.042 39 F HN 0.124 nan 8.300 nan 0.000 0.557 40 S N 1.310 117.048 115.700 0.063 0.000 3.706 40 S HA -0.208 4.261 4.470 -0.001 0.000 0.363 40 S C -0.255 174.357 174.600 0.019 0.000 0.999 40 S CA 0.443 58.645 58.200 0.004 0.000 1.143 40 S CB -1.832 61.330 63.200 -0.062 0.000 0.902 40 S HN 0.297 nan 8.310 nan 0.000 0.476 41 L N 2.222 123.495 121.223 0.083 0.000 2.345 41 L HA 0.364 4.703 4.340 -0.001 0.000 0.274 41 L C 0.765 177.680 176.870 0.075 0.000 0.999 41 L CA -0.471 54.425 54.840 0.093 0.000 0.849 41 L CB 1.587 43.743 42.059 0.162 0.000 1.220 41 L HN 0.431 nan 8.230 nan 0.000 0.422 42 S N 2.605 118.343 115.700 0.063 0.000 2.563 42 S HA 0.132 4.601 4.470 -0.001 0.000 0.284 42 S C -0.010 174.628 174.600 0.064 0.000 1.331 42 S CA -0.558 57.679 58.200 0.061 0.000 1.047 42 S CB 0.639 63.877 63.200 0.063 0.000 0.859 42 S HN 0.628 nan 8.310 nan 0.000 0.514 43 K N 1.293 121.727 120.400 0.056 0.000 2.107 43 K HA 0.508 4.827 4.320 -0.001 0.000 0.251 43 K C -0.257 176.388 176.600 0.075 0.000 1.012 43 K CA -0.746 55.568 56.287 0.045 0.000 0.920 43 K CB 0.498 33.016 32.500 0.029 0.000 1.033 43 K HN 0.916 nan 8.250 nan 0.000 0.478 44 E N 0.383 120.620 120.200 0.062 0.000 2.388 44 E HA 0.354 4.703 4.350 -0.001 0.000 0.281 44 E C -1.669 174.967 176.600 0.059 0.000 1.046 44 E CA -1.185 55.287 56.400 0.121 0.000 0.825 44 E CB 1.615 31.420 29.700 0.174 0.000 1.243 44 E HN 0.588 nan 8.360 nan 0.000 0.438 45 K N 1.340 121.838 120.400 0.164 0.000 2.443 45 K HA 0.541 4.861 4.320 -0.001 0.000 0.251 45 K C -1.284 175.527 176.600 0.353 0.000 0.972 45 K CA -0.758 55.563 56.287 0.057 0.000 0.833 45 K CB 2.106 34.579 32.500 -0.045 0.000 1.317 45 K HN 0.373 nan 8.250 nan 0.000 0.441 46 F N 1.845 121.862 119.950 0.112 0.000 2.458 46 F HA 0.487 5.014 4.527 -0.001 0.000 0.336 46 F C -0.384 175.408 175.800 -0.014 0.000 1.114 46 F CA -1.073 57.068 58.000 0.236 0.000 0.987 46 F CB 1.057 40.192 39.000 0.224 0.000 1.130 46 F HN 0.268 nan 8.300 nan 0.000 0.458 47 F N 2.797 123.003 119.950 0.426 0.000 2.561 47 F HA 0.583 5.110 4.527 -0.001 0.000 0.321 47 F C -0.547 175.389 175.800 0.226 0.000 1.065 47 F CA -0.905 57.248 58.000 0.256 0.000 0.934 47 F CB 1.870 40.981 39.000 0.185 0.000 1.215 47 F HN 0.133 nan 8.300 nan 0.000 0.471 48 L N 3.774 125.202 121.223 0.341 0.000 2.313 48 L HA 0.584 4.924 4.340 -0.001 0.000 0.283 48 L C -0.970 176.019 176.870 0.198 0.000 1.013 48 L CA -0.492 54.485 54.840 0.229 0.000 0.816 48 L CB 1.658 43.797 42.059 0.134 0.000 1.236 48 L HN 0.503 nan 8.230 nan 0.000 0.419 49 I N 3.575 124.249 120.570 0.172 0.000 2.439 49 I HA 0.311 4.480 4.170 -0.001 0.000 0.285 49 I C 0.668 176.872 176.117 0.145 0.000 1.021 49 I CA -0.634 60.731 61.300 0.109 0.000 1.091 49 I CB 1.884 39.872 38.000 -0.019 0.000 1.242 49 I HN 0.813 nan 8.210 nan 0.000 0.439 50 A N 4.717 127.610 122.820 0.121 0.000 2.596 50 A HA -0.120 4.199 4.320 -0.001 0.000 0.300 50 A C 1.517 179.178 177.584 0.129 0.000 1.495 50 A CA 1.176 53.288 52.037 0.126 0.000 0.769 50 A CB -1.740 17.354 19.000 0.156 0.000 1.047 50 A HN 1.839 nan 8.150 nan 0.000 0.436 51 G N -2.704 106.165 108.800 0.116 0.000 2.234 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 51 G C 0.199 175.182 174.900 0.137 0.000 0.987 51 G CA 0.524 45.688 45.100 0.107 0.000 0.625 51 G HN 1.546 nan 8.290 nan 0.000 0.532 52 L N -0.239 121.090 121.223 0.176 0.000 2.305 52 L HA 0.501 4.840 4.340 -0.001 0.000 0.281 52 L C 0.613 177.655 176.870 0.288 0.000 1.085 52 L CA -1.145 53.822 54.840 0.213 0.000 0.813 52 L CB 0.716 42.905 42.059 0.217 0.000 1.157 52 L HN 0.189 nan 8.230 nan 0.000 0.436 53 W N 5.931 127.272 121.300 0.068 0.000 2.388 53 W HA 0.446 5.105 4.660 -0.001 0.000 0.308 53 W C -1.121 175.451 176.519 0.088 0.000 1.263 53 W CA -1.035 56.336 57.345 0.043 0.000 1.286 53 W CB 0.272 29.707 29.460 -0.041 0.000 1.294 53 W HN 0.197 nan 8.180 nan 0.000 0.493 54 I N 7.527 128.352 120.570 0.425 0.000 2.406 54 I HA 0.185 4.354 4.170 -0.001 0.000 0.290 54 I C -0.277 176.045 176.117 0.342 0.000 0.999 54 I CA -0.492 60.960 61.300 0.254 0.000 1.124 54 I CB 1.498 39.638 38.000 0.232 0.000 1.289 54 I HN 0.400 nan 8.210 nan 0.000 0.441 55 C N 7.792 127.192 119.300 0.166 0.000 2.351 55 C HA 0.779 5.239 4.460 -0.001 0.000 0.326 55 C C -0.499 174.675 174.990 0.307 0.000 1.272 55 C CA -0.432 58.766 59.018 0.300 0.000 1.650 55 C CB -0.226 27.542 27.740 0.047 0.000 2.257 55 C HN 0.641 nan 8.230 nan 0.000 0.505 56 I N 6.517 127.333 120.570 0.410 0.000 2.436 56 I HA 0.574 4.744 4.170 -0.001 0.000 0.289 56 I C 0.015 176.297 176.117 0.274 0.000 1.010 56 I CA -0.001 61.490 61.300 0.317 0.000 1.098 56 I CB 1.654 39.877 38.000 0.371 0.000 1.266 56 I HN 0.652 nan 8.210 nan 0.000 0.434 57 M N 4.374 124.100 119.600 0.209 0.000 2.530 57 M HA 0.432 4.912 4.480 -0.001 0.000 0.307 57 M C -0.531 175.857 176.300 0.147 0.000 1.161 57 M CA -0.696 54.707 55.300 0.171 0.000 0.903 57 M CB 2.280 34.970 32.600 0.150 0.000 1.711 57 M HN 0.409 nan 8.290 nan 0.000 0.451 58 E N 0.925 121.198 120.200 0.122 0.000 2.229 58 E HA 0.608 4.957 4.350 -0.001 0.000 0.283 58 E C -0.310 176.341 176.600 0.085 0.000 1.030 58 E CA -0.016 56.445 56.400 0.102 0.000 0.836 58 E CB 0.996 30.746 29.700 0.084 0.000 1.068 58 E HN 0.811 nan 8.360 nan 0.000 0.401 59 G N 3.347 112.196 108.800 0.080 0.000 2.428 59 G HA2 0.063 4.022 3.960 -0.001 0.000 0.305 59 G HA3 0.063 4.022 3.960 -0.001 0.000 0.305 59 G C -1.393 173.541 174.900 0.057 0.000 1.260 59 G CA -0.899 44.239 45.100 0.064 0.000 0.853 59 G HN 0.482 nan 8.290 nan 0.000 0.480 60 D N 0.773 121.199 120.400 0.043 0.000 2.399 60 D HA 0.481 5.120 4.640 -0.001 0.000 0.241 60 D C 0.756 177.071 176.300 0.024 0.000 1.133 60 D CA 0.346 54.364 54.000 0.029 0.000 0.890 60 D CB 1.176 41.987 40.800 0.019 0.000 1.201 60 D HN 0.292 nan 8.370 nan 0.000 0.432 61 S N 0.318 116.020 115.700 0.003 0.000 2.632 61 S HA 0.297 4.767 4.470 -0.001 0.000 0.267 61 S C 0.527 175.089 174.600 -0.065 0.000 1.276 61 S CA -0.840 57.335 58.200 -0.042 0.000 0.998 61 S CB 0.498 63.675 63.200 -0.039 0.000 0.953 61 S HN 0.243 nan 8.310 nan 0.000 0.547 62 L N 1.867 123.009 121.223 -0.136 0.000 2.485 62 L HA 0.028 4.368 4.340 -0.001 0.000 0.275 62 L C 1.813 178.645 176.870 -0.063 0.000 1.207 62 L CA 0.015 54.799 54.840 -0.094 0.000 0.855 62 L CB 0.151 42.132 42.059 -0.129 0.000 1.114 62 L HN 0.798 nan 8.230 nan 0.000 0.485 63 Q N 0.862 120.640 119.800 -0.037 0.000 2.403 63 Q HA 0.205 4.544 4.340 -0.001 0.000 0.203 63 Q C -0.546 175.436 176.000 -0.030 0.000 0.932 63 Q CA 0.250 56.036 55.803 -0.029 0.000 0.945 63 Q CB 0.608 29.335 28.738 -0.017 0.000 1.045 63 Q HN 0.574 nan 8.270 nan 0.000 0.511 64 E N 0.884 121.064 120.200 -0.033 0.000 2.401 64 E HA 0.374 4.723 4.350 -0.001 0.000 0.280 64 E C -1.245 175.344 176.600 -0.019 0.000 1.039 64 E CA -0.683 55.701 56.400 -0.028 0.000 0.814 64 E CB 1.565 31.257 29.700 -0.014 0.000 1.275 64 E HN 0.128 nan 8.360 nan 0.000 0.448 65 R N 0.613 121.104 120.500 -0.014 0.000 2.312 65 R HA 0.584 4.923 4.340 -0.001 0.000 0.311 65 R C 0.151 176.508 176.300 0.094 0.000 1.004 65 R CA -0.283 55.847 56.100 0.049 0.000 0.902 65 R CB 1.350 31.638 30.300 -0.020 0.000 1.073 65 R HN 0.630 nan 8.270 nan 0.000 0.457 66 T N -1.837 112.796 114.554 0.132 0.000 2.864 66 T HA 0.165 4.514 4.350 -0.001 0.000 0.289 66 T C 0.032 174.849 174.700 0.195 0.000 1.082 66 T CA -0.670 61.512 62.100 0.136 0.000 1.009 66 T CB 0.887 69.806 68.868 0.085 0.000 1.234 66 T HN 0.559 nan 8.240 nan 0.000 0.526 67 Y N 0.864 121.200 120.300 0.060 0.000 2.529 67 Y HA 0.302 4.851 4.550 -0.001 0.000 0.290 67 Y C 0.829 176.836 175.900 0.179 0.000 1.177 67 Y CA -0.714 57.440 58.100 0.091 0.000 1.305 67 Y CB -0.334 38.161 38.460 0.059 0.000 1.047 67 Y HN 0.541 nan 8.280 nan 0.000 0.522 68 N N 2.607 121.341 118.700 0.056 0.000 2.454 68 N HA 0.006 4.745 4.740 -0.001 0.000 0.260 68 N C -0.587 174.856 175.510 -0.111 0.000 1.218 68 N CA 0.911 53.921 53.050 -0.067 0.000 0.904 68 N CB 0.185 38.639 38.487 -0.054 0.000 1.065 68 N HN 0.490 nan 8.380 nan 0.000 0.462 69 H N -0.556 118.332 119.070 -0.305 0.000 3.003 69 H HA 0.400 4.955 4.556 -0.001 0.000 0.327 69 H C -1.278 173.858 175.328 -0.320 0.000 1.353 69 H CA -0.734 55.097 56.048 -0.362 0.000 1.142 69 H CB 0.639 30.139 29.762 -0.436 0.000 1.864 69 H HN 0.252 nan 8.280 nan 0.000 0.529 70 I N 1.514 121.935 120.570 -0.248 0.000 2.377 70 I HA 0.550 4.719 4.170 -0.001 0.000 0.293 70 I C 0.052 176.087 176.117 -0.138 0.000 0.987 70 I CA -0.738 60.397 61.300 -0.275 0.000 1.185 70 I CB 1.628 39.458 38.000 -0.284 0.000 1.341 70 I HN 0.714 nan 8.210 nan 0.000 0.455 71 A N 6.756 129.443 122.820 -0.222 0.000 2.303 71 A HA 0.777 5.096 4.320 -0.001 0.000 0.320 71 A C -1.055 176.389 177.584 -0.234 0.000 1.192 71 A CA -0.322 51.662 52.037 -0.089 0.000 0.821 71 A CB 0.483 19.464 19.000 -0.031 0.000 1.188 71 A HN 0.537 nan 8.150 nan 0.000 0.492 72 F N 0.536 120.556 119.950 0.118 0.000 2.425 72 F HA 0.505 5.031 4.527 -0.001 0.000 0.331 72 F C 0.727 176.566 175.800 0.064 0.000 1.085 72 F CA -0.104 57.959 58.000 0.106 0.000 1.028 72 F CB 1.862 40.978 39.000 0.193 0.000 1.177 72 F HN 0.689 nan 8.300 nan 0.000 0.487 73 Q N 4.017 123.955 119.800 0.230 0.000 2.230 73 Q HA 0.713 5.053 4.340 -0.001 0.000 0.253 73 Q C -0.846 175.194 176.000 0.066 0.000 0.919 73 Q CA -0.463 55.423 55.803 0.139 0.000 0.908 73 Q CB 1.377 30.188 28.738 0.122 0.000 1.245 73 Q HN 0.702 nan 8.270 nan 0.000 0.437 74 I N -1.471 119.101 120.570 0.004 0.000 3.524 74 I HA 0.500 4.670 4.170 -0.001 0.000 0.312 74 I C -1.228 174.882 176.117 -0.010 0.000 1.203 74 I CA -1.342 59.940 61.300 -0.031 0.000 0.974 74 I CB 1.864 39.776 38.000 -0.147 0.000 1.352 74 I HN 0.430 nan 8.210 nan 0.000 0.475 75 Q N 0.682 120.491 119.800 0.015 0.000 2.248 75 Q HA 0.457 4.796 4.340 -0.001 0.000 0.263 75 Q C 0.568 176.565 176.000 -0.005 0.000 1.007 75 Q CA -0.720 55.087 55.803 0.007 0.000 0.877 75 Q CB 1.843 30.597 28.738 0.026 0.000 1.315 75 Q HN 0.759 nan 8.270 nan 0.000 0.454 76 S N 1.242 116.929 115.700 -0.022 0.000 2.382 76 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 76 S C 1.282 175.880 174.600 -0.004 0.000 1.027 76 S CA 1.676 59.861 58.200 -0.026 0.000 0.991 76 S CB 0.059 63.242 63.200 -0.029 0.000 0.823 76 S HN 0.558 nan 8.310 nan 0.000 0.469 77 E N 1.513 121.715 120.200 0.003 0.000 2.265 77 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 77 E C 1.485 178.092 176.600 0.013 0.000 0.996 77 E CA 0.910 57.313 56.400 0.005 0.000 0.832 77 E CB -0.192 29.510 29.700 0.003 0.000 0.756 77 E HN 0.633 nan 8.360 nan 0.000 0.491 78 E N 0.164 120.390 120.200 0.042 0.000 2.474 78 E HA 0.047 4.397 4.350 -0.001 0.000 0.195 78 E C 1.447 178.127 176.600 0.134 0.000 1.039 78 E CA -0.045 56.407 56.400 0.086 0.000 0.881 78 E CB 0.454 30.269 29.700 0.191 0.000 0.970 78 E HN 0.054 nan 8.360 nan 0.000 0.486 79 V N 2.204 122.161 119.914 0.072 0.000 2.237 79 V HA -0.282 3.838 4.120 -0.001 0.000 0.245 79 V C 1.828 177.948 176.094 0.044 0.000 1.046 79 V CA 2.131 64.468 62.300 0.061 0.000 1.007 79 V CB -0.337 31.495 31.823 0.015 0.000 0.638 79 V HN 0.251 nan 8.190 nan 0.000 0.445 80 D N -0.410 119.997 120.400 0.011 0.000 2.133 80 D HA -0.232 4.408 4.640 -0.001 0.000 0.195 80 D C 2.102 178.379 176.300 -0.038 0.000 0.997 80 D CA 1.699 55.693 54.000 -0.011 0.000 0.840 80 D CB -0.276 40.513 40.800 -0.018 0.000 0.947 80 D HN 0.639 nan 8.370 nan 0.000 0.452 81 E N 0.029 120.190 120.200 -0.065 0.000 2.033 81 E HA -0.232 4.118 4.350 -0.001 0.000 0.199 81 E C 2.151 178.617 176.600 -0.225 0.000 1.011 81 E CA 1.130 57.430 56.400 -0.166 0.000 0.815 81 E CB -0.264 29.293 29.700 -0.240 0.000 0.755 81 E HN 0.368 nan 8.360 nan 0.000 0.451 82 Y N 0.893 121.111 120.300 -0.137 0.000 2.274 82 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 82 Y C 2.738 178.511 175.900 -0.212 0.000 1.145 82 Y CA 1.642 59.621 58.100 -0.202 0.000 1.203 82 Y CB -0.327 38.006 38.460 -0.212 0.000 0.984 82 Y HN 0.145 nan 8.280 nan 0.000 0.533 83 T N -0.504 114.046 114.554 -0.006 0.000 2.684 83 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 83 T C 1.706 176.360 174.700 -0.076 0.000 1.036 83 T CA 1.778 63.855 62.100 -0.039 0.000 1.148 83 T CB -0.235 68.628 68.868 -0.009 0.000 0.863 83 T HN 0.219 nan 8.240 nan 0.000 0.436 84 E N 0.986 121.137 120.200 -0.082 0.000 2.072 84 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 84 E C 2.446 178.973 176.600 -0.122 0.000 0.985 84 E CA 0.947 57.295 56.400 -0.088 0.000 0.801 84 E CB -0.083 29.566 29.700 -0.086 0.000 0.750 84 E HN 0.225 nan 8.360 nan 0.000 0.452 85 R N -0.029 120.367 120.500 -0.173 0.000 2.103 85 R HA -0.146 4.193 4.340 -0.001 0.000 0.242 85 R C 2.426 178.596 176.300 -0.216 0.000 1.142 85 R CA 1.655 57.627 56.100 -0.214 0.000 0.960 85 R CB -0.532 29.583 30.300 -0.308 0.000 0.858 85 R HN 0.342 nan 8.270 nan 0.000 0.439 86 I N 0.303 120.721 120.570 -0.253 0.000 2.353 86 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 86 I C 2.557 178.573 176.117 -0.170 0.000 1.119 86 I CA 0.921 62.022 61.300 -0.331 0.000 1.417 86 I CB -0.198 37.465 38.000 -0.561 0.000 1.078 86 I HN 0.109 nan 8.210 nan 0.000 0.421 87 K N 1.416 121.750 120.400 -0.110 0.000 2.057 87 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 87 K C 2.135 178.719 176.600 -0.026 0.000 1.049 87 K CA 1.483 57.745 56.287 -0.043 0.000 0.931 87 K CB -0.129 32.353 32.500 -0.030 0.000 0.714 87 K HN 0.291 nan 8.250 nan 0.000 0.440 88 A N 0.632 123.424 122.820 -0.048 0.000 2.125 88 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 88 A C 1.751 179.336 177.584 0.002 0.000 1.156 88 A CA 1.044 53.064 52.037 -0.028 0.000 0.671 88 A CB -0.379 18.590 19.000 -0.051 0.000 0.794 88 A HN 0.313 nan 8.150 nan 0.000 0.459 89 L N -1.704 119.522 121.223 0.004 0.000 2.592 89 L HA 0.179 4.518 4.340 -0.001 0.000 0.227 89 L C 1.758 178.709 176.870 0.135 0.000 1.127 89 L CA 0.530 55.418 54.840 0.081 0.000 0.884 89 L CB -0.211 41.901 42.059 0.088 0.000 1.065 89 L HN 0.558 nan 8.230 nan 0.000 0.457 90 G N 0.808 109.661 108.800 0.089 0.000 2.168 90 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.263 90 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.263 90 G C 0.448 175.419 174.900 0.117 0.000 0.977 90 G CA 0.389 45.552 45.100 0.106 0.000 0.659 90 G HN 0.255 nan 8.290 nan 0.000 0.533 91 V N -2.191 117.787 119.914 0.107 0.000 2.953 91 V HA 0.653 4.773 4.120 -0.001 0.000 0.304 91 V C 0.599 176.786 176.094 0.156 0.000 1.073 91 V CA -1.062 61.298 62.300 0.100 0.000 1.064 91 V CB 1.221 33.109 31.823 0.109 0.000 1.047 91 V HN 0.341 nan 8.190 nan 0.000 0.478 92 E N 2.664 122.979 120.200 0.190 0.000 2.344 92 E HA 0.357 4.706 4.350 -0.001 0.000 0.270 92 E C -0.559 176.249 176.600 0.347 0.000 1.021 92 E CA 0.164 56.700 56.400 0.225 0.000 0.887 92 E CB 0.867 30.673 29.700 0.175 0.000 0.997 92 E HN 0.611 nan 8.360 nan 0.000 0.429 93 M N 2.559 122.320 119.600 0.270 0.000 2.383 93 M HA 0.270 4.749 4.480 -0.001 0.000 0.325 93 M C -0.572 175.883 176.300 0.258 0.000 1.092 93 M CA -0.652 54.823 55.300 0.292 0.000 0.961 93 M CB 1.785 34.504 32.600 0.198 0.000 1.672 93 M HN 0.146 nan 8.290 nan 0.000 0.438 94 K N 3.411 123.984 120.400 0.288 0.000 2.267 94 K HA 0.274 4.593 4.320 -0.001 0.000 0.282 94 K C -1.967 174.751 176.600 0.196 0.000 1.078 94 K CA -1.561 54.861 56.287 0.224 0.000 0.903 94 K CB 0.755 33.379 32.500 0.207 0.000 1.111 94 K HN 0.264 nan 8.250 nan 0.000 0.475 95 P HA -0.207 nan 4.420 nan 0.000 0.231 95 P C 0.373 177.746 177.300 0.122 0.000 1.154 95 P CA 1.047 64.217 63.100 0.117 0.000 0.762 95 P CB 0.006 31.754 31.700 0.080 0.000 0.790 104 G N -0.718 108.092 108.800 0.018 0.000 2.663 104 G HA2 0.211 4.170 3.960 -0.001 0.000 0.686 104 G HA3 0.211 4.170 3.960 -0.001 0.000 0.686 104 G C 0.181 175.083 174.900 0.005 0.000 1.246 104 G CA 0.645 45.761 45.100 0.025 0.000 0.795 104 G HN 1.262 nan 8.290 nan 0.000 0.627 105 R N -0.718 119.787 120.500 0.008 0.000 2.635 105 R HA 0.511 4.850 4.340 -0.001 0.000 0.241 105 R C 0.585 176.836 176.300 -0.083 0.000 0.941 105 R CA 0.871 56.941 56.100 -0.050 0.000 1.014 105 R CB 0.525 30.815 30.300 -0.017 0.000 1.517 105 R HN 0.935 nan 8.270 nan 0.000 0.594 106 S N 0.210 115.918 115.700 0.013 0.000 2.546 106 S HA 0.566 5.036 4.470 -0.001 0.000 0.272 106 S C -1.247 173.306 174.600 -0.080 0.000 1.140 106 S CA -0.690 57.496 58.200 -0.023 0.000 0.920 106 S CB 1.274 64.546 63.200 0.120 0.000 1.083 106 S HN 0.207 nan 8.310 nan 0.000 0.476 107 I N 4.039 124.485 120.570 -0.208 0.000 2.433 107 I HA 0.470 4.639 4.170 -0.001 0.000 0.292 107 I C -1.419 174.563 176.117 -0.225 0.000 1.001 107 I CA -0.732 60.520 61.300 -0.080 0.000 1.119 107 I CB 1.572 39.593 38.000 0.035 0.000 1.289 107 I HN 0.568 nan 8.210 nan 0.000 0.438 108 Y N 6.244 126.657 120.300 0.188 0.000 2.393 108 Y HA 0.709 5.258 4.550 -0.001 0.000 0.341 108 Y C -0.304 175.733 175.900 0.228 0.000 0.988 108 Y CA -0.918 57.233 58.100 0.086 0.000 1.078 108 Y CB 1.778 40.206 38.460 -0.054 0.000 1.203 108 Y HN 0.476 nan 8.280 nan 0.000 0.453 109 F N -0.472 119.506 119.950 0.046 0.000 2.719 109 F HA 0.688 5.215 4.527 -0.001 0.000 0.309 109 F C -2.362 173.435 175.800 -0.004 0.000 1.138 109 F CA -1.921 56.125 58.000 0.078 0.000 0.943 109 F CB 1.041 40.137 39.000 0.159 0.000 1.304 109 F HN 0.261 nan 8.300 nan 0.000 0.445 110 Y N 1.520 121.963 120.300 0.239 0.000 2.457 110 Y HA 0.413 4.962 4.550 -0.001 0.000 0.333 110 Y C 0.411 176.364 175.900 0.088 0.000 1.119 110 Y CA -0.575 57.593 58.100 0.112 0.000 1.143 110 Y CB 0.994 39.478 38.460 0.040 0.000 1.230 110 Y HN 0.749 nan 8.280 nan 0.000 0.469 111 D N 0.358 120.825 120.400 0.112 0.000 2.360 111 D HA 0.045 4.684 4.640 -0.001 0.000 0.289 111 D C 0.121 176.128 176.300 -0.489 0.000 1.183 111 D CA 0.094 53.776 54.000 -0.530 0.000 1.082 111 D CB -0.092 40.448 40.800 -0.433 0.000 1.146 111 D HN 0.411 nan 8.370 nan 0.000 0.545 112 F N -1.097 118.781 119.950 -0.120 0.000 2.695 112 F HA 0.289 4.815 4.527 -0.001 0.000 0.303 112 F C 0.815 176.596 175.800 -0.031 0.000 1.091 112 F CA -0.292 57.684 58.000 -0.040 0.000 1.300 112 F CB 0.308 39.286 39.000 -0.037 0.000 1.071 112 F HN 0.007 nan 8.300 nan 0.000 0.578 113 D N -0.017 120.428 120.400 0.074 0.000 2.650 113 D HA 0.075 4.714 4.640 -0.001 0.000 0.265 113 D C -0.035 176.117 176.300 -0.246 0.000 1.339 113 D CA 0.086 54.045 54.000 -0.068 0.000 0.816 113 D CB 0.052 40.810 40.800 -0.070 0.000 1.091 113 D HN 0.058 nan 8.370 nan 0.000 0.483 114 N N 0.810 119.454 118.700 -0.094 0.000 2.800 114 N HA -0.173 4.566 4.740 -0.001 0.000 0.250 114 N C -0.456 175.070 175.510 0.027 0.000 1.078 114 N CA 0.751 53.782 53.050 -0.031 0.000 0.804 114 N CB -1.769 36.662 38.487 -0.093 0.000 1.135 114 N HN 0.563 nan 8.380 nan 0.000 0.565 115 H N 0.196 119.308 119.070 0.071 0.000 2.646 115 H HA 0.370 4.925 4.556 -0.001 0.000 0.325 115 H C 0.388 175.533 175.328 -0.305 0.000 1.075 115 H CA -0.571 55.380 56.048 -0.162 0.000 1.421 115 H CB 1.002 30.601 29.762 -0.273 0.000 1.461 115 H HN 0.059 nan 8.280 nan 0.000 0.525 116 L N 4.850 125.857 121.223 -0.361 0.000 2.264 116 L HA 0.353 4.692 4.340 -0.001 0.000 0.289 116 L C -1.535 174.915 176.870 -0.701 0.000 1.044 116 L CA -0.006 54.444 54.840 -0.651 0.000 0.807 116 L CB -0.295 41.410 42.059 -0.591 0.000 1.192 116 L HN 0.427 nan 8.230 nan 0.000 0.425 117 F N 3.075 122.670 119.950 -0.592 0.000 2.523 117 F HA 0.629 5.156 4.527 -0.001 0.000 0.329 117 F C 0.183 175.680 175.800 -0.506 0.000 1.061 117 F CA -0.549 57.162 58.000 -0.483 0.000 0.967 117 F CB 1.675 40.339 39.000 -0.561 0.000 1.218 117 F HN 0.466 nan 8.300 nan 0.000 0.480 118 E N 1.839 122.057 120.200 0.030 0.000 2.331 118 E HA 0.506 4.855 4.350 -0.001 0.000 0.275 118 E C -1.974 174.706 176.600 0.135 0.000 0.895 118 E CA -0.602 55.735 56.400 -0.104 0.000 0.753 118 E CB 1.952 31.503 29.700 -0.248 0.000 1.216 118 E HN 0.572 nan 8.360 nan 0.000 0.434 119 L N 4.297 125.559 121.223 0.066 0.000 2.325 119 L HA 0.406 4.745 4.340 -0.001 0.000 0.281 119 L C -0.431 176.449 176.870 0.016 0.000 1.004 119 L CA -0.769 54.114 54.840 0.071 0.000 0.823 119 L CB 1.519 43.536 42.059 -0.071 0.000 1.236 119 L HN 0.507 nan 8.230 nan 0.000 0.415 120 H N 3.351 122.397 119.070 -0.040 0.000 2.529 120 H HA 0.614 5.169 4.556 -0.001 0.000 0.348 120 H C -1.318 173.999 175.328 -0.017 0.000 1.079 120 H CA -0.572 55.450 56.048 -0.043 0.000 1.198 120 H CB 2.166 31.912 29.762 -0.028 0.000 1.521 120 H HN 0.705 nan 8.280 nan 0.000 0.514 121 A N 3.195 125.655 122.820 -0.599 0.000 2.276 121 A HA 0.661 4.981 4.320 -0.001 0.000 0.316 121 A C 0.218 177.442 177.584 -0.601 0.000 1.229 121 A CA 0.149 51.946 52.037 -0.401 0.000 0.851 121 A CB 0.481 19.349 19.000 -0.220 0.000 1.165 121 A HN 1.109 nan 8.150 nan 0.000 0.513 122 G N 1.068 109.730 108.800 -0.230 0.000 2.592 122 G HA2 0.455 4.414 3.960 -0.001 0.000 0.685 122 G HA3 0.455 4.414 3.960 -0.001 0.000 0.685 122 G C -0.363 174.628 174.900 0.151 0.000 1.278 122 G CA -0.259 44.811 45.100 -0.050 0.000 0.822 122 G HN 1.818 nan 8.290 nan 0.000 0.652 123 T N -0.392 114.234 114.554 0.119 0.000 2.897 123 T HA 0.627 4.976 4.350 -0.001 0.000 0.278 123 T C 1.644 176.401 174.700 0.095 0.000 0.981 123 T CA 0.139 62.304 62.100 0.109 0.000 0.973 123 T CB 1.597 70.502 68.868 0.061 0.000 1.092 123 T HN 1.549 nan 8.240 nan 0.000 0.543 124 L N 0.470 121.724 121.223 0.051 0.000 2.017 124 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 124 L C 2.642 179.523 176.870 0.018 0.000 1.073 124 L CA 2.070 56.921 54.840 0.019 0.000 0.745 124 L CB -1.201 40.862 42.059 0.007 0.000 0.894 124 L HN 0.968 nan 8.230 nan 0.000 0.432 125 E N -0.470 119.747 120.200 0.029 0.000 2.086 125 E HA -0.308 4.042 4.350 -0.001 0.000 0.200 125 E C 2.041 178.641 176.600 -0.000 0.000 1.012 125 E CA 1.964 58.381 56.400 0.029 0.000 0.812 125 E CB -0.142 29.584 29.700 0.043 0.000 0.743 125 E HN 0.675 nan 8.360 nan 0.000 0.453 126 E N -0.309 119.900 120.200 0.015 0.000 2.077 126 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 126 E C 2.197 178.790 176.600 -0.012 0.000 0.989 126 E CA 1.069 57.473 56.400 0.006 0.000 0.800 126 E CB -0.082 29.637 29.700 0.032 0.000 0.746 126 E HN 0.019 nan 8.360 nan 0.000 0.452 127 R N 0.978 121.483 120.500 0.009 0.000 2.120 127 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 127 R C 1.351 177.606 176.300 -0.074 0.000 1.123 127 R CA 1.165 57.263 56.100 -0.004 0.000 0.975 127 R CB -0.106 30.199 30.300 0.009 0.000 0.866 127 R HN 0.139 nan 8.270 nan 0.000 0.446 128 L N 0.458 121.604 121.223 -0.128 0.000 2.872 128 L HA 0.274 4.613 4.340 -0.001 0.000 0.245 128 L C 1.483 177.995 176.870 -0.596 0.000 1.211 128 L CA -0.150 54.524 54.840 -0.278 0.000 1.013 128 L CB 0.089 42.038 42.059 -0.183 0.000 1.326 128 L HN 0.128 nan 8.230 nan 0.000 0.525 129 K N 0.709 120.887 120.400 -0.370 0.000 2.362 129 K HA -0.036 4.284 4.320 -0.001 0.000 0.200 129 K C 0.631 176.972 176.600 -0.432 0.000 1.046 129 K CA 0.320 56.388 56.287 -0.364 0.000 0.952 129 K CB 0.304 32.725 32.500 -0.131 0.000 0.753 129 K HN 0.174 nan 8.250 nan 0.000 0.466 130 R N 1.751 122.019 120.500 -0.386 0.000 2.540 130 R HA -0.025 4.314 4.340 -0.001 0.000 0.317 130 R C -0.827 175.355 176.300 -0.195 0.000 1.233 130 R CA 0.593 56.564 56.100 -0.215 0.000 1.003 130 R CB -0.603 29.621 30.300 -0.127 0.000 1.034 130 R HN 0.097 nan 8.270 nan 0.000 0.483 131 Y N 0.000 120.306 120.300 0.010 0.000 2.660 131 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 131 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 131 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758