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 2idg_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXTIGRAKVY ATLSKIFYHL FYDEAIPKDC REIIEKFGEI DFNLRSVLVR DATA SEQUENCE ELRGSVLIKD XPQSLAEVYE SVXKDFYERY GFQASELHAD HIAVELAFXS DATA SEQUENCE KLVEREISLA QQXKEEELYK IRAAQHRFIK AHLQPLVKNL PSAPLLNFVR DATA SEQUENCE DFVREDAKYL YSS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.617 174.600 0.028 0.000 1.055 0 S CA 0.000 58.218 58.200 0.030 0.000 1.107 0 S CB 0.000 63.214 63.200 0.024 0.000 0.593 3 I N 2.041 122.649 120.570 0.064 0.000 2.394 3 I HA -0.028 4.299 4.170 0.261 0.000 0.251 3 I C 2.625 178.793 176.117 0.085 0.000 1.136 3 I CA 1.794 63.133 61.300 0.065 0.000 1.425 3 I CB -0.292 37.737 38.000 0.049 0.000 1.079 3 I HN 0.446 nan 8.210 nan 0.000 0.425 4 G N 0.563 109.417 108.800 0.091 0.000 2.404 4 G HA2 -0.149 3.968 3.960 0.261 0.000 0.213 4 G HA3 -0.149 3.968 3.960 0.261 0.000 0.213 4 G C 1.734 176.738 174.900 0.174 0.000 1.189 4 G CA 0.098 45.272 45.100 0.123 0.000 0.796 4 G HN 0.224 nan 8.290 nan 0.000 0.532 5 R N 0.733 121.344 120.500 0.185 0.000 2.112 5 R HA -0.141 4.356 4.340 0.261 0.000 0.242 5 R C 2.964 179.500 176.300 0.393 0.000 1.137 5 R CA 1.531 57.821 56.100 0.316 0.000 0.944 5 R CB -0.533 29.923 30.300 0.260 0.000 0.857 5 R HN 0.348 nan 8.270 nan 0.000 0.435 6 A N 1.061 124.038 122.820 0.261 0.000 1.902 6 A HA -0.209 4.268 4.320 0.261 0.000 0.217 6 A C 2.198 179.898 177.584 0.192 0.000 1.181 6 A CA 1.864 54.034 52.037 0.223 0.000 0.623 6 A CB -0.466 18.604 19.000 0.117 0.000 0.818 6 A HN 0.206 nan 8.150 nan 0.000 0.443 7 K N -0.510 119.975 120.400 0.143 0.000 2.026 7 K HA -0.084 4.393 4.320 0.261 0.000 0.208 7 K C 2.004 178.652 176.600 0.080 0.000 1.048 7 K CA 1.695 58.044 56.287 0.103 0.000 0.929 7 K CB -1.122 31.432 32.500 0.091 0.000 0.713 7 K HN 0.333 nan 8.250 nan 0.000 0.439 8 V N -0.046 119.891 119.914 0.038 0.000 2.295 8 V HA -0.182 4.095 4.120 0.261 0.000 0.246 8 V C 2.265 178.241 176.094 -0.196 0.000 1.049 8 V CA 2.237 64.423 62.300 -0.190 0.000 1.024 8 V CB -0.741 30.749 31.823 -0.554 0.000 0.648 8 V HN 0.522 nan 8.190 nan 0.000 0.447 9 Y N 0.568 120.864 120.300 -0.007 0.000 2.145 9 Y HA -0.225 4.482 4.550 0.261 0.000 0.286 9 Y C 2.592 178.537 175.900 0.075 0.000 1.145 9 Y CA 1.669 59.821 58.100 0.086 0.000 1.148 9 Y CB -0.733 37.812 38.460 0.142 0.000 0.981 9 Y HN 0.194 nan 8.280 nan 0.000 0.507 10 A N -0.284 122.669 122.820 0.222 0.000 1.908 10 A HA -0.230 4.247 4.320 0.261 0.000 0.218 10 A C 2.232 179.884 177.584 0.113 0.000 1.181 10 A CA 2.420 54.543 52.037 0.143 0.000 0.627 10 A CB -1.299 17.760 19.000 0.098 0.000 0.818 10 A HN 0.457 nan 8.150 nan 0.000 0.445 11 T N 0.590 115.192 114.554 0.079 0.000 2.674 11 T HA -0.107 4.400 4.350 0.261 0.000 0.265 11 T C 1.846 176.583 174.700 0.062 0.000 1.039 11 T CA 1.491 63.617 62.100 0.044 0.000 1.150 11 T CB -0.479 68.394 68.868 0.008 0.000 0.864 11 T HN 0.359 nan 8.240 nan 0.000 0.427 12 L N 1.045 122.317 121.223 0.082 0.000 2.079 12 L HA -0.153 4.344 4.340 0.261 0.000 0.210 12 L C 2.924 180.001 176.870 0.345 0.000 1.081 12 L CA 1.231 56.178 54.840 0.178 0.000 0.752 12 L CB -0.676 41.516 42.059 0.222 0.000 0.896 12 L HN 0.312 nan 8.230 nan 0.000 0.433 13 S N 0.103 115.989 115.700 0.310 0.000 2.359 13 S HA -0.257 4.370 4.470 0.261 0.000 0.224 13 S C 2.392 177.168 174.600 0.292 0.000 1.035 13 S CA 2.055 60.459 58.200 0.340 0.000 1.018 13 S CB -0.103 63.252 63.200 0.257 0.000 0.876 13 S HN 0.416 nan 8.310 nan 0.000 0.448 14 K N 1.020 121.517 120.400 0.162 0.000 2.057 14 K HA 0.109 4.586 4.320 0.261 0.000 0.206 14 K C 1.990 178.666 176.600 0.126 0.000 1.050 14 K CA 1.490 57.815 56.287 0.064 0.000 0.935 14 K CB -1.224 31.289 32.500 0.022 0.000 0.715 14 K HN 0.634 nan 8.250 nan 0.000 0.439 15 I N -0.571 120.065 120.570 0.111 0.000 2.127 15 I HA -0.226 4.101 4.170 0.261 0.000 0.241 15 I C 2.478 178.627 176.117 0.053 0.000 1.075 15 I CA 1.805 63.113 61.300 0.013 0.000 1.334 15 I CB -0.350 37.523 38.000 -0.212 0.000 1.040 15 I HN 0.318 nan 8.210 nan 0.000 0.405 16 F N -0.512 119.575 119.950 0.228 0.000 2.161 16 F HA -0.303 4.382 4.527 0.264 0.000 0.300 16 F C 2.494 178.477 175.800 0.305 0.000 1.089 16 F CA 1.761 59.930 58.000 0.281 0.000 1.282 16 F CB -0.707 38.477 39.000 0.306 0.000 1.010 16 F HN 0.051 nan 8.300 nan 0.000 0.485 17 Y N -0.136 120.331 120.300 0.278 0.000 2.181 17 Y HA -0.287 4.419 4.550 0.260 0.000 0.288 17 Y C 2.813 178.805 175.900 0.154 0.000 1.146 17 Y CA 1.589 59.764 58.100 0.125 0.000 1.164 17 Y CB -0.338 38.105 38.460 -0.028 0.000 0.982 17 Y HN 0.021 nan 8.280 nan 0.000 0.515 18 H N 0.072 119.419 119.070 0.462 0.000 2.319 18 H HA -0.180 4.534 4.556 0.262 0.000 0.299 18 H C 2.363 177.853 175.328 0.271 0.000 1.092 18 H CA 1.976 58.220 56.048 0.326 0.000 1.302 18 H CB -0.518 29.328 29.762 0.141 0.000 1.373 18 H HN 0.401 nan 8.280 nan 0.000 0.497 19 L N -0.458 120.967 121.223 0.337 0.000 2.093 19 L HA -0.161 4.336 4.340 0.261 0.000 0.208 19 L C 2.499 179.501 176.870 0.220 0.000 1.085 19 L CA 0.695 55.681 54.840 0.243 0.000 0.755 19 L CB -0.547 41.635 42.059 0.205 0.000 0.904 19 L HN 0.095 nan 8.230 nan 0.000 0.435 20 F N 0.310 120.299 119.950 0.065 0.000 2.087 20 F HA -0.318 4.366 4.527 0.261 0.000 0.299 20 F C 1.559 177.193 175.800 -0.276 0.000 1.100 20 F CA 1.737 59.631 58.000 -0.177 0.000 1.226 20 F CB -0.145 38.582 39.000 -0.456 0.000 0.983 20 F HN -0.000 nan 8.300 nan 0.000 0.479 21 Y N 0.330 120.787 120.300 0.263 0.000 2.645 21 Y HA 0.162 4.869 4.550 0.261 0.000 0.307 21 Y C 0.528 176.498 175.900 0.118 0.000 1.151 21 Y CA -0.158 58.047 58.100 0.175 0.000 1.291 21 Y CB -0.653 37.927 38.460 0.200 0.000 1.135 21 Y HN 0.023 nan 8.280 nan 0.000 0.523 22 D N 1.664 122.170 120.400 0.178 0.000 2.686 22 D HA -0.230 4.567 4.640 0.261 0.000 0.235 22 D C -0.463 175.927 176.300 0.150 0.000 1.160 22 D CA 0.790 54.868 54.000 0.130 0.000 0.645 22 D CB -0.636 40.212 40.800 0.079 0.000 1.039 22 D HN 0.556 nan 8.370 nan 0.000 0.423 23 E N -0.474 119.848 120.200 0.203 0.000 2.250 23 E HA 0.646 5.153 4.350 0.261 0.000 0.269 23 E C 0.217 176.849 176.600 0.054 0.000 1.018 23 E CA -0.770 55.720 56.400 0.150 0.000 0.873 23 E CB 1.126 30.979 29.700 0.255 0.000 1.134 23 E HN 0.279 nan 8.360 nan 0.000 0.403 24 A N 2.431 125.228 122.820 -0.038 0.000 2.401 24 A HA 0.221 4.698 4.320 0.261 0.000 0.259 24 A C 0.130 177.569 177.584 -0.242 0.000 1.103 24 A CA -0.629 51.349 52.037 -0.098 0.000 0.789 24 A CB 0.088 19.038 19.000 -0.082 0.000 1.035 24 A HN 0.448 nan 8.150 nan 0.000 0.491 25 I N 3.268 123.688 120.570 -0.250 0.000 2.845 25 I HA 0.016 4.342 4.170 0.261 0.000 0.290 25 I C -1.980 173.935 176.117 -0.336 0.000 1.202 25 I CA -1.355 59.718 61.300 -0.378 0.000 1.406 25 I CB -0.859 36.775 38.000 -0.610 0.000 1.383 25 I HN 0.352 nan 8.210 nan 0.000 0.549 26 P HA 0.125 nan 4.420 nan 0.000 0.272 26 P C 0.908 178.102 177.300 -0.176 0.000 1.223 26 P CA -0.553 62.399 63.100 -0.246 0.000 0.784 26 P CB 0.875 32.441 31.700 -0.224 0.000 0.923 27 K N 1.511 121.838 120.400 -0.121 0.000 2.052 27 K HA -0.291 4.186 4.320 0.261 0.000 0.215 27 K C 1.069 177.621 176.600 -0.080 0.000 1.053 27 K CA 2.140 58.375 56.287 -0.087 0.000 0.934 27 K CB -0.396 32.068 32.500 -0.059 0.000 0.717 27 K HN 0.376 nan 8.250 nan 0.000 0.450 28 D N 0.396 120.754 120.400 -0.070 0.000 2.092 28 D HA -0.175 4.622 4.640 0.261 0.000 0.193 28 D C 2.103 178.367 176.300 -0.060 0.000 0.994 28 D CA 1.518 55.488 54.000 -0.050 0.000 0.828 28 D CB -0.711 40.069 40.800 -0.035 0.000 0.963 28 D HN 0.360 nan 8.370 nan 0.000 0.450 29 C N 0.806 120.050 119.300 -0.093 0.000 2.429 29 C HA -0.067 4.550 4.460 0.261 0.000 0.277 29 C C 2.635 177.520 174.990 -0.176 0.000 1.262 29 C CA 0.206 59.149 59.018 -0.126 0.000 1.733 29 C CB -0.877 26.777 27.740 -0.145 0.000 2.010 29 C HN 0.349 nan 8.230 nan 0.000 0.483 30 R N 0.971 121.339 120.500 -0.221 0.000 2.080 30 R HA -0.151 4.346 4.340 0.261 0.000 0.236 30 R C 2.178 178.498 176.300 0.033 0.000 1.137 30 R CA 1.569 57.596 56.100 -0.122 0.000 0.943 30 R CB -0.439 29.826 30.300 -0.058 0.000 0.846 30 R HN 0.656 nan 8.270 nan 0.000 0.431 31 E N 0.620 120.818 120.200 -0.004 0.000 2.070 31 E HA -0.221 4.286 4.350 0.261 0.000 0.197 31 E C 2.101 178.710 176.600 0.016 0.000 1.004 31 E CA 1.410 57.814 56.400 0.007 0.000 0.805 31 E CB -0.233 29.460 29.700 -0.012 0.000 0.744 31 E HN 0.313 nan 8.360 nan 0.000 0.451 32 I N 0.985 121.565 120.570 0.017 0.000 2.118 32 I HA -0.305 4.022 4.170 0.261 0.000 0.241 32 I C 2.287 178.479 176.117 0.124 0.000 1.070 32 I CA 0.953 62.283 61.300 0.051 0.000 1.327 32 I CB -0.220 37.809 38.000 0.048 0.000 1.034 32 I HN 0.159 nan 8.210 nan 0.000 0.405 33 I N 0.295 120.920 120.570 0.093 0.000 2.353 33 I HA -0.177 4.150 4.170 0.261 0.000 0.248 33 I C 2.343 178.506 176.117 0.077 0.000 1.119 33 I CA 1.441 62.769 61.300 0.046 0.000 1.417 33 I CB -1.173 36.782 38.000 -0.075 0.000 1.078 33 I HN 0.335 nan 8.210 nan 0.000 0.421 34 E N 0.797 121.047 120.200 0.084 0.000 2.338 34 E HA -0.177 4.330 4.350 0.261 0.000 0.197 34 E C 1.862 178.473 176.600 0.019 0.000 1.007 34 E CA 0.432 56.855 56.400 0.038 0.000 0.849 34 E CB 0.027 29.758 29.700 0.052 0.000 0.774 34 E HN 0.438 nan 8.360 nan 0.000 0.506 35 K N -0.025 120.372 120.400 -0.005 0.000 2.280 35 K HA -0.113 4.364 4.320 0.261 0.000 0.202 35 K C 0.911 177.383 176.600 -0.214 0.000 1.047 35 K CA 0.833 57.035 56.287 -0.141 0.000 0.942 35 K CB -0.030 32.325 32.500 -0.243 0.000 0.739 35 K HN 0.116 nan 8.250 nan 0.000 0.457 36 F N 0.826 120.769 119.950 -0.011 0.000 2.693 36 F HA 0.171 4.856 4.527 0.263 0.000 0.303 36 F C 0.957 176.781 175.800 0.040 0.000 1.143 36 F CA 0.062 58.095 58.000 0.055 0.000 1.389 36 F CB 0.297 39.401 39.000 0.173 0.000 1.060 36 F HN 0.029 nan 8.300 nan 0.000 0.535 37 G N 0.622 109.485 108.800 0.106 0.000 2.675 37 G HA2 -0.164 3.952 3.960 0.261 0.000 0.686 37 G HA3 -0.164 3.952 3.960 0.261 0.000 0.686 37 G C -0.743 174.167 174.900 0.017 0.000 1.215 37 G CA -1.246 43.891 45.100 0.062 0.000 0.777 37 G HN 0.206 nan 8.290 nan 0.000 0.638 38 E N -0.129 120.064 120.200 -0.012 0.000 2.344 38 E HA 0.468 4.975 4.350 0.261 0.000 0.270 38 E C 0.908 177.448 176.600 -0.100 0.000 1.021 38 E CA 0.520 56.888 56.400 -0.055 0.000 0.887 38 E CB 0.855 30.530 29.700 -0.041 0.000 0.997 38 E HN 0.792 nan 8.360 nan 0.000 0.429 39 I N -1.269 119.178 120.570 -0.204 0.000 3.191 39 I HA 0.515 4.842 4.170 0.261 0.000 0.313 39 I C -1.160 174.673 176.117 -0.473 0.000 1.193 39 I CA -1.379 59.741 61.300 -0.301 0.000 0.968 39 I CB 2.343 40.128 38.000 -0.359 0.000 1.262 39 I HN 0.323 nan 8.210 nan 0.000 0.456 40 D N 0.876 121.002 120.400 -0.457 0.000 2.299 40 D HA 0.472 5.269 4.640 0.261 0.000 0.243 40 D C -0.745 175.189 176.300 -0.611 0.000 0.982 40 D CA -0.577 53.143 54.000 -0.467 0.000 0.924 40 D CB 1.521 42.211 40.800 -0.183 0.000 1.238 40 D HN 0.501 nan 8.370 nan 0.000 0.484 41 F N -0.239 119.680 119.950 -0.051 0.000 2.684 41 F HA 0.270 4.953 4.527 0.260 0.000 0.298 41 F C 0.984 176.766 175.800 -0.031 0.000 1.120 41 F CA -0.780 57.183 58.000 -0.062 0.000 1.332 41 F CB -0.427 38.524 39.000 -0.082 0.000 0.986 41 F HN 0.282 nan 8.300 nan 0.000 0.524 42 N N 2.311 121.052 118.700 0.068 0.000 3.193 42 N HA 0.136 5.033 4.740 0.261 0.000 0.312 42 N C -0.852 174.693 175.510 0.058 0.000 1.261 42 N CA 0.350 53.436 53.050 0.060 0.000 1.208 42 N CB -0.420 38.084 38.487 0.028 0.000 1.471 42 N HN 0.271 nan 8.380 nan 0.000 0.548 43 L N 0.073 121.345 121.223 0.082 0.000 2.334 43 L HA 0.714 5.211 4.340 0.261 0.000 0.273 43 L C 0.898 177.812 176.870 0.074 0.000 1.013 43 L CA -1.157 53.732 54.840 0.082 0.000 0.816 43 L CB 1.450 43.581 42.059 0.119 0.000 1.278 43 L HN 0.146 nan 8.230 nan 0.000 0.431 44 R N 0.173 120.704 120.500 0.053 0.000 2.536 44 R HA 0.458 4.955 4.340 0.261 0.000 0.279 44 R C 1.038 177.347 176.300 0.014 0.000 1.001 44 R CA -0.029 56.090 56.100 0.032 0.000 1.027 44 R CB 0.570 30.879 30.300 0.015 0.000 1.096 44 R HN 0.858 nan 8.270 nan 0.000 0.502 45 S N 0.286 115.975 115.700 -0.018 0.000 2.370 45 S HA -0.191 4.436 4.470 0.261 0.000 0.226 45 S C 2.072 176.581 174.600 -0.152 0.000 1.033 45 S CA 1.338 59.477 58.200 -0.102 0.000 1.011 45 S CB -0.573 62.536 63.200 -0.152 0.000 0.852 45 S HN 0.521 nan 8.310 nan 0.000 0.457 46 V N 2.256 122.107 119.914 -0.105 0.000 2.278 46 V HA -0.219 4.058 4.120 0.261 0.000 0.251 46 V C 2.472 178.525 176.094 -0.068 0.000 1.062 46 V CA 2.181 64.424 62.300 -0.095 0.000 1.038 46 V CB -0.954 30.837 31.823 -0.055 0.000 0.646 46 V HN 0.530 nan 8.190 nan 0.000 0.447 47 L N -0.305 120.902 121.223 -0.027 0.000 1.988 47 L HA -0.088 4.409 4.340 0.261 0.000 0.207 47 L C 2.356 179.241 176.870 0.025 0.000 1.071 47 L CA 1.888 56.730 54.840 0.004 0.000 0.744 47 L CB -0.522 41.556 42.059 0.032 0.000 0.893 47 L HN 0.101 nan 8.230 nan 0.000 0.433 48 V N 0.318 120.267 119.914 0.057 0.000 2.392 48 V HA -0.292 3.985 4.120 0.261 0.000 0.249 48 V C 2.753 178.975 176.094 0.213 0.000 1.059 48 V CA 2.088 64.488 62.300 0.167 0.000 1.051 48 V CB -0.838 31.136 31.823 0.250 0.000 0.658 48 V HN 0.470 nan 8.190 nan 0.000 0.455 49 R N -0.110 120.353 120.500 -0.060 0.000 2.159 49 R HA -0.146 4.351 4.340 0.261 0.000 0.237 49 R C 1.880 178.275 176.300 0.160 0.000 1.131 49 R CA 1.111 57.087 56.100 -0.206 0.000 0.982 49 R CB -0.160 29.736 30.300 -0.674 0.000 0.868 49 R HN 0.498 nan 8.270 nan 0.000 0.453 50 E N 0.432 120.675 120.200 0.072 0.000 2.479 50 E HA 0.047 4.553 4.350 0.261 0.000 0.193 50 E C 0.338 176.945 176.600 0.011 0.000 1.049 50 E CA 0.162 56.590 56.400 0.046 0.000 0.870 50 E CB 0.275 29.974 29.700 -0.002 0.000 0.944 50 E HN 0.313 nan 8.360 nan 0.000 0.492 51 L N 2.583 123.792 121.223 -0.024 0.000 2.436 51 L HA 0.084 4.581 4.340 0.261 0.000 0.244 51 L C 0.374 177.058 176.870 -0.309 0.000 1.396 51 L CA 0.338 55.066 54.840 -0.186 0.000 1.217 51 L CB -0.488 41.422 42.059 -0.247 0.000 1.420 51 L HN -0.275 nan 8.230 nan 0.000 0.434 52 R N -0.017 120.407 120.500 -0.126 0.000 2.637 52 R HA 0.347 4.844 4.340 0.261 0.000 0.291 52 R C 1.192 177.469 176.300 -0.039 0.000 0.963 52 R CA -0.373 55.692 56.100 -0.059 0.000 0.901 52 R CB 1.633 31.949 30.300 0.027 0.000 1.160 52 R HN 0.340 nan 8.270 nan 0.000 0.457 53 G N 1.059 109.871 108.800 0.021 0.000 2.574 53 G HA2 -0.376 3.741 3.960 0.261 0.000 0.220 53 G HA3 -0.376 3.741 3.960 0.261 0.000 0.220 53 G C 1.369 176.184 174.900 -0.142 0.000 1.173 53 G CA 1.567 46.667 45.100 0.001 0.000 0.772 53 G HN 0.657 nan 8.290 nan 0.000 0.585 54 S N -0.383 115.253 115.700 -0.107 0.000 2.474 54 S HA 0.059 4.686 4.470 0.261 0.000 0.235 54 S C 2.074 176.596 174.600 -0.130 0.000 0.997 54 S CA 1.257 59.339 58.200 -0.198 0.000 0.949 54 S CB 0.122 63.294 63.200 -0.047 0.000 0.766 54 S HN 0.138 nan 8.310 nan 0.000 0.517 55 V N 0.790 120.650 119.914 -0.090 0.000 2.575 55 V HA 0.215 4.492 4.120 0.261 0.000 0.242 55 V C 2.302 178.348 176.094 -0.080 0.000 1.045 55 V CA 0.914 63.169 62.300 -0.075 0.000 1.065 55 V CB -0.408 31.382 31.823 -0.054 0.000 0.717 55 V HN 0.404 nan 8.190 nan 0.000 0.467 56 L N -0.434 120.738 121.223 -0.086 0.000 2.209 56 L HA 0.163 4.660 4.340 0.261 0.000 0.207 56 L C 0.869 177.684 176.870 -0.091 0.000 1.094 56 L CA 0.805 55.598 54.840 -0.080 0.000 0.790 56 L CB 0.042 42.053 42.059 -0.079 0.000 0.932 56 L HN 0.201 nan 8.230 nan 0.000 0.447 57 I N 1.077 121.574 120.570 -0.123 0.000 2.357 57 I HA -0.028 4.299 4.170 0.261 0.000 0.300 57 I C 1.023 177.066 176.117 -0.123 0.000 1.159 57 I CA -0.100 61.120 61.300 -0.134 0.000 1.339 57 I CB 0.337 38.226 38.000 -0.186 0.000 1.458 57 I HN 0.088 nan 8.210 nan 0.000 0.577 58 K N 2.778 123.123 120.400 -0.091 0.000 2.097 58 K HA -0.018 4.459 4.320 0.261 0.000 0.205 58 K C 0.512 177.067 176.600 -0.075 0.000 1.050 58 K CA 0.826 57.067 56.287 -0.076 0.000 0.938 58 K CB -0.190 32.275 32.500 -0.058 0.000 0.718 58 K HN 0.495 nan 8.250 nan 0.000 0.442 62 Q N 0.441 120.219 119.800 -0.036 0.000 2.181 62 Q HA -0.081 4.415 4.340 0.261 0.000 0.205 62 Q C 1.326 177.317 176.000 -0.014 0.000 0.980 62 Q CA 2.131 57.917 55.803 -0.029 0.000 0.862 62 Q CB 0.125 28.850 28.738 -0.022 0.000 0.905 62 Q HN 0.547 nan 8.270 nan 0.000 0.429 63 S N 0.933 116.629 115.700 -0.007 0.000 2.382 63 S HA -0.161 4.466 4.470 0.261 0.000 0.228 63 S C 1.769 176.380 174.600 0.018 0.000 1.027 63 S CA 0.947 59.151 58.200 0.006 0.000 0.991 63 S CB -0.233 62.970 63.200 0.006 0.000 0.823 63 S HN 0.312 nan 8.310 nan 0.000 0.469 64 L N 1.960 123.192 121.223 0.014 0.000 2.109 64 L HA 0.184 4.681 4.340 0.261 0.000 0.207 64 L C 2.316 179.218 176.870 0.053 0.000 1.086 64 L CA 1.536 56.402 54.840 0.044 0.000 0.760 64 L CB -1.029 41.046 42.059 0.027 0.000 0.910 64 L HN 0.231 nan 8.230 nan 0.000 0.437 65 A N -0.020 122.795 122.820 -0.009 0.000 2.019 65 A HA -0.197 4.280 4.320 0.261 0.000 0.219 65 A C 1.968 179.575 177.584 0.037 0.000 1.164 65 A CA 1.550 53.572 52.037 -0.024 0.000 0.644 65 A CB -0.703 18.259 19.000 -0.064 0.000 0.805 65 A HN 0.735 nan 8.150 nan 0.000 0.449 66 E N -1.028 119.194 120.200 0.036 0.000 2.465 66 E HA 0.211 4.718 4.350 0.261 0.000 0.191 66 E C 0.399 177.035 176.600 0.059 0.000 1.053 66 E CA 0.551 56.975 56.400 0.040 0.000 0.869 66 E CB 0.271 29.985 29.700 0.023 0.000 0.977 66 E HN 0.233 nan 8.360 nan 0.000 0.483 67 V N 0.221 120.188 119.914 0.088 0.000 3.544 67 V HA -0.012 4.265 4.120 0.261 0.000 0.298 67 V C 0.415 176.579 176.094 0.116 0.000 1.580 67 V CA -0.385 61.964 62.300 0.082 0.000 1.122 67 V CB -0.047 31.813 31.823 0.063 0.000 0.951 67 V HN 0.276 nan 8.190 nan 0.000 0.448 68 Y N 1.744 122.041 120.300 -0.005 0.000 2.200 68 Y HA -0.163 4.540 4.550 0.254 0.000 0.290 68 Y C 2.263 178.143 175.900 -0.034 0.000 1.137 68 Y CA 2.554 60.645 58.100 -0.015 0.000 1.163 68 Y CB 0.184 38.633 38.460 -0.019 0.000 0.988 68 Y HN 0.482 nan 8.280 nan 0.000 0.518 69 E N -1.117 119.099 120.200 0.028 0.000 2.077 69 E HA -0.228 4.279 4.350 0.261 0.000 0.193 69 E C 2.434 178.977 176.600 -0.095 0.000 0.989 69 E CA 1.416 57.794 56.400 -0.037 0.000 0.800 69 E CB -0.365 29.390 29.700 0.092 0.000 0.746 69 E HN 0.355 nan 8.360 nan 0.000 0.452 70 S N -0.644 115.029 115.700 -0.046 0.000 2.402 70 S HA -0.049 4.578 4.470 0.261 0.000 0.229 70 S C 0.986 175.527 174.600 -0.098 0.000 1.021 70 S CA 0.397 58.569 58.200 -0.047 0.000 0.974 70 S CB -0.020 63.177 63.200 -0.005 0.000 0.800 70 S HN 0.102 nan 8.310 nan 0.000 0.484 74 D N 1.368 121.714 120.400 -0.091 0.000 2.097 74 D HA -0.120 4.676 4.640 0.261 0.000 0.195 74 D C 1.430 177.736 176.300 0.010 0.000 0.989 74 D CA 1.219 55.200 54.000 -0.032 0.000 0.827 74 D CB -0.175 40.605 40.800 -0.035 0.000 0.966 74 D HN 0.083 nan 8.370 nan 0.000 0.456 75 F N 0.231 120.082 119.950 -0.164 0.000 2.095 75 F HA -0.324 4.334 4.527 0.219 0.000 0.298 75 F C 2.132 177.933 175.800 0.001 0.000 1.104 75 F CA 1.218 59.177 58.000 -0.067 0.000 1.232 75 F CB -0.068 38.839 39.000 -0.156 0.000 0.987 75 F HN -0.030 nan 8.300 nan 0.000 0.475 76 Y N 0.630 120.966 120.300 0.060 0.000 2.097 76 Y HA -0.247 4.459 4.550 0.259 0.000 0.282 76 Y C 2.447 178.459 175.900 0.187 0.000 1.152 76 Y CA 1.378 59.487 58.100 0.015 0.000 1.136 76 Y CB -1.454 37.048 38.460 0.071 0.000 0.975 76 Y HN 0.186 nan 8.280 nan 0.000 0.498 77 E N -0.192 120.162 120.200 0.256 0.000 2.118 77 E HA -0.239 4.268 4.350 0.261 0.000 0.195 77 E C 2.380 179.034 176.600 0.089 0.000 0.992 77 E CA 0.932 57.420 56.400 0.146 0.000 0.804 77 E CB -0.199 29.546 29.700 0.075 0.000 0.741 77 E HN 0.309 nan 8.360 nan 0.000 0.458 78 R N -0.200 120.323 120.500 0.038 0.000 2.152 78 R HA -0.149 4.348 4.340 0.261 0.000 0.232 78 R C 0.788 176.906 176.300 -0.303 0.000 1.117 78 R CA 1.219 57.214 56.100 -0.175 0.000 0.981 78 R CB 0.077 30.188 30.300 -0.316 0.000 0.870 78 R HN 0.248 nan 8.270 nan 0.000 0.451 79 Y N -0.973 119.454 120.300 0.212 0.000 2.555 79 Y HA 0.294 4.998 4.550 0.258 0.000 0.259 79 Y C 0.970 177.024 175.900 0.257 0.000 1.179 79 Y CA 0.199 58.459 58.100 0.265 0.000 1.230 79 Y CB 1.109 39.833 38.460 0.440 0.000 1.146 79 Y HN 0.231 nan 8.280 nan 0.000 0.526 80 G N 1.233 110.202 108.800 0.281 0.000 2.323 80 G HA2 -0.362 3.754 3.960 0.261 0.000 0.292 80 G HA3 -0.362 3.754 3.960 0.261 0.000 0.292 80 G C -0.126 174.938 174.900 0.273 0.000 1.040 80 G CA -0.003 45.222 45.100 0.209 0.000 0.942 80 G HN 0.447 nan 8.290 nan 0.000 0.506 81 F N 0.884 120.956 119.950 0.203 0.000 2.424 81 F HA 0.532 5.221 4.527 0.270 0.000 0.356 81 F C 0.769 176.586 175.800 0.027 0.000 1.110 81 F CA -0.884 57.197 58.000 0.135 0.000 1.161 81 F CB 0.741 39.866 39.000 0.209 0.000 1.115 81 F HN 0.265 nan 8.300 nan 0.000 0.507 82 Q N 6.042 125.457 119.800 -0.642 0.000 2.337 82 Q HA 0.489 4.986 4.340 0.261 0.000 0.255 82 Q C -0.261 175.072 176.000 -1.112 0.000 0.997 82 Q CA -0.601 54.824 55.803 -0.630 0.000 0.925 82 Q CB 1.269 29.805 28.738 -0.335 0.000 1.212 82 Q HN 0.759 nan 8.270 nan 0.000 0.436 83 A N 2.239 124.593 122.820 -0.777 0.000 2.256 83 A HA 0.683 5.160 4.320 0.261 0.000 0.318 83 A C 0.246 177.692 177.584 -0.230 0.000 1.103 83 A CA -0.575 51.130 52.037 -0.554 0.000 0.860 83 A CB 0.907 19.784 19.000 -0.205 0.000 1.182 83 A HN 0.759 nan 8.150 nan 0.000 0.501 84 S N -0.453 115.197 115.700 -0.082 0.000 2.623 84 S HA 0.250 4.876 4.470 0.261 0.000 0.278 84 S C 0.948 175.530 174.600 -0.029 0.000 1.148 84 S CA 0.308 58.502 58.200 -0.009 0.000 1.028 84 S CB 0.289 63.579 63.200 0.150 0.000 1.145 84 S HN 0.818 nan 8.310 nan 0.000 0.523 85 E N 0.148 120.333 120.200 -0.025 0.000 2.427 85 E HA 0.011 4.518 4.350 0.261 0.000 0.196 85 E C 0.491 176.983 176.600 -0.179 0.000 1.028 85 E CA 0.152 56.505 56.400 -0.077 0.000 0.864 85 E CB -0.535 29.143 29.700 -0.036 0.000 0.813 85 E HN 0.619 nan 8.360 nan 0.000 0.514 86 L N 1.884 122.955 121.223 -0.254 0.000 2.476 86 L HA 0.102 4.599 4.340 0.261 0.000 0.264 86 L C 1.177 177.953 176.870 -0.157 0.000 1.224 86 L CA -0.398 54.218 54.840 -0.373 0.000 0.821 86 L CB 0.009 41.723 42.059 -0.576 0.000 1.101 86 L HN 0.120 nan 8.230 nan 0.000 0.488 87 H N 0.693 119.754 119.070 -0.015 0.000 2.897 87 H HA -0.025 4.687 4.556 0.261 0.000 0.347 87 H C 0.755 176.167 175.328 0.140 0.000 1.068 87 H CA 0.439 56.538 56.048 0.084 0.000 1.426 87 H CB 1.186 31.026 29.762 0.130 0.000 1.410 87 H HN 0.766 nan 8.280 nan 0.000 0.597 88 A N 2.966 125.941 122.820 0.258 0.000 2.070 88 A HA -0.180 4.297 4.320 0.261 0.000 0.220 88 A C 1.507 179.240 177.584 0.248 0.000 1.159 88 A CA 1.637 53.846 52.037 0.288 0.000 0.656 88 A CB -0.172 18.933 19.000 0.175 0.000 0.800 88 A HN 0.768 nan 8.150 nan 0.000 0.453 89 D N -1.851 118.664 120.400 0.191 0.000 2.342 89 D HA -0.021 4.776 4.640 0.261 0.000 0.221 89 D C 0.426 176.840 176.300 0.190 0.000 1.101 89 D CA -0.354 53.739 54.000 0.155 0.000 0.837 89 D CB -0.794 40.129 40.800 0.204 0.000 0.938 89 D HN 0.502 nan 8.370 nan 0.000 0.508 90 H N 1.277 120.446 119.070 0.165 0.000 2.683 90 H HA 0.078 4.791 4.556 0.262 0.000 0.339 90 H C 1.412 176.796 175.328 0.094 0.000 1.081 90 H CA -0.184 55.941 56.048 0.128 0.000 1.432 90 H CB 1.462 31.301 29.762 0.129 0.000 1.462 90 H HN 0.015 nan 8.280 nan 0.000 0.557 91 I N 4.348 124.696 120.570 -0.371 0.000 2.185 91 I HA -0.378 3.949 4.170 0.261 0.000 0.246 91 I C 2.129 178.272 176.117 0.043 0.000 1.088 91 I CA 1.882 63.052 61.300 -0.217 0.000 1.347 91 I CB -0.241 37.438 38.000 -0.534 0.000 1.041 91 I HN 0.755 nan 8.210 nan 0.000 0.415 92 A N -0.207 122.785 122.820 0.286 0.000 1.908 92 A HA -0.178 4.299 4.320 0.261 0.000 0.218 92 A C 2.265 180.043 177.584 0.323 0.000 1.181 92 A CA 2.108 54.379 52.037 0.389 0.000 0.627 92 A CB -1.031 18.256 19.000 0.478 0.000 0.818 92 A HN 0.386 nan 8.150 nan 0.000 0.445 93 V N -0.038 120.065 119.914 0.316 0.000 2.358 93 V HA -0.228 4.049 4.120 0.261 0.000 0.246 93 V C 2.379 178.607 176.094 0.223 0.000 1.047 93 V CA 2.108 64.577 62.300 0.282 0.000 1.035 93 V CB -0.811 31.189 31.823 0.294 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 E N 0.174 120.547 120.200 0.288 0.000 2.047 94 E HA -0.169 4.337 4.350 0.261 0.000 0.191 94 E C 2.274 179.036 176.600 0.270 0.000 0.987 94 E CA 1.205 57.833 56.400 0.379 0.000 0.799 94 E CB -0.216 29.729 29.700 0.408 0.000 0.752 94 E HN 0.491 nan 8.360 nan 0.000 0.449 95 L N 0.750 122.131 121.223 0.263 0.000 2.042 95 L HA -0.229 4.268 4.340 0.261 0.000 0.210 95 L C 2.627 179.588 176.870 0.152 0.000 1.076 95 L CA 1.190 56.212 54.840 0.304 0.000 0.749 95 L CB -0.540 41.746 42.059 0.380 0.000 0.893 95 L HN 0.144 nan 8.230 nan 0.000 0.432 96 A N -0.237 122.662 122.820 0.131 0.000 1.933 96 A HA -0.191 4.286 4.320 0.261 0.000 0.218 96 A C 1.243 178.693 177.584 -0.224 0.000 1.175 96 A CA 0.666 52.758 52.037 0.092 0.000 0.628 96 A CB -0.654 18.512 19.000 0.276 0.000 0.814 96 A HN 0.265 nan 8.150 nan 0.000 0.444 100 K N 2.064 122.325 120.400 -0.231 0.000 2.032 100 K HA 0.178 4.654 4.320 0.261 0.000 0.209 100 K C 1.987 178.431 176.600 -0.260 0.000 1.048 100 K CA 1.789 57.979 56.287 -0.162 0.000 0.927 100 K CB -0.930 31.553 32.500 -0.029 0.000 0.712 100 K HN 0.562 nan 8.250 nan 0.000 0.441 101 L N 0.377 121.289 121.223 -0.519 0.000 2.046 101 L HA -0.170 4.327 4.340 0.261 0.000 0.208 101 L C 2.396 179.103 176.870 -0.271 0.000 1.077 101 L CA 0.900 55.457 54.840 -0.471 0.000 0.747 101 L CB -0.498 41.117 42.059 -0.740 0.000 0.896 101 L HN -0.089 nan 8.230 nan 0.000 0.432 102 V N 0.616 120.374 119.914 -0.259 0.000 2.427 102 V HA -0.259 4.017 4.120 0.261 0.000 0.248 102 V C 2.501 178.567 176.094 -0.046 0.000 1.051 102 V CA 2.035 64.268 62.300 -0.113 0.000 1.048 102 V CB -0.697 31.093 31.823 -0.055 0.000 0.666 102 V HN 0.640 nan 8.190 nan 0.000 0.456 103 E N 0.445 120.613 120.200 -0.052 0.000 2.204 103 E HA -0.215 4.292 4.350 0.261 0.000 0.194 103 E C 2.261 178.855 176.600 -0.011 0.000 0.989 103 E CA 0.929 57.321 56.400 -0.012 0.000 0.824 103 E CB -0.291 29.409 29.700 -0.000 0.000 0.756 103 E HN 0.501 nan 8.360 nan 0.000 0.477 104 R N 0.833 121.313 120.500 -0.033 0.000 2.081 104 R HA -0.138 4.359 4.340 0.261 0.000 0.235 104 R C 2.418 178.717 176.300 -0.001 0.000 1.131 104 R CA 1.588 57.681 56.100 -0.011 0.000 0.960 104 R CB -0.392 29.899 30.300 -0.015 0.000 0.856 104 R HN 0.425 nan 8.270 nan 0.000 0.436 105 E N 1.195 121.387 120.200 -0.013 0.000 2.118 105 E HA -0.202 4.305 4.350 0.261 0.000 0.195 105 E C 1.973 178.588 176.600 0.025 0.000 0.992 105 E CA 1.076 57.480 56.400 0.008 0.000 0.804 105 E CB -0.076 29.627 29.700 0.005 0.000 0.741 105 E HN 0.283 nan 8.360 nan 0.000 0.458 106 I N 1.180 121.765 120.570 0.025 0.000 2.091 106 I HA -0.350 3.977 4.170 0.261 0.000 0.239 106 I C 2.883 179.017 176.117 0.029 0.000 1.061 106 I CA 1.655 62.973 61.300 0.032 0.000 1.317 106 I CB -0.602 37.417 38.000 0.031 0.000 1.031 106 I HN 0.248 nan 8.210 nan 0.000 0.401 107 S N 1.407 117.121 115.700 0.024 0.000 2.359 107 S HA -0.197 4.430 4.470 0.261 0.000 0.224 107 S C 2.085 176.702 174.600 0.027 0.000 1.035 107 S CA 1.289 59.504 58.200 0.024 0.000 1.018 107 S CB -0.935 62.279 63.200 0.022 0.000 0.876 107 S HN 0.406 nan 8.310 nan 0.000 0.448 108 L N 1.316 122.556 121.223 0.029 0.000 2.046 108 L HA -0.064 4.433 4.340 0.261 0.000 0.208 108 L C 3.268 180.159 176.870 0.035 0.000 1.077 108 L CA 1.245 56.105 54.840 0.034 0.000 0.747 108 L CB -0.957 41.124 42.059 0.038 0.000 0.896 108 L HN 0.531 nan 8.230 nan 0.000 0.432 109 A N -0.229 122.613 122.820 0.037 0.000 1.877 109 A HA -0.282 4.195 4.320 0.261 0.000 0.216 109 A C 2.433 180.038 177.584 0.034 0.000 1.186 109 A CA 2.290 54.350 52.037 0.040 0.000 0.620 109 A CB -0.951 18.077 19.000 0.046 0.000 0.822 109 A HN 0.453 nan 8.150 nan 0.000 0.443 110 Q N -0.566 119.253 119.800 0.031 0.000 2.123 110 Q HA -0.019 4.478 4.340 0.261 0.000 0.199 110 Q C 1.667 177.682 176.000 0.024 0.000 0.966 110 Q CA 1.542 57.361 55.803 0.027 0.000 0.845 110 Q CB -0.603 28.150 28.738 0.025 0.000 0.907 110 Q HN 0.857 nan 8.270 nan 0.000 0.439 114 E N 1.351 121.572 120.200 0.034 0.000 2.149 114 E HA -0.331 4.176 4.350 0.261 0.000 0.215 114 E C 1.597 178.230 176.600 0.056 0.000 1.055 114 E CA 2.491 58.914 56.400 0.039 0.000 0.870 114 E CB -0.381 29.332 29.700 0.022 0.000 0.764 114 E HN 0.510 nan 8.360 nan 0.000 0.463 115 E N -0.242 119.985 120.200 0.046 0.000 2.216 115 E HA -0.006 4.501 4.350 0.261 0.000 0.192 115 E C 2.113 178.774 176.600 0.101 0.000 0.988 115 E CA 1.122 57.557 56.400 0.058 0.000 0.834 115 E CB 0.025 29.740 29.700 0.024 0.000 0.772 115 E HN 0.692 nan 8.360 nan 0.000 0.479 116 E N -0.247 120.003 120.200 0.083 0.000 2.152 116 E HA -0.117 4.390 4.350 0.261 0.000 0.192 116 E C 1.777 178.435 176.600 0.097 0.000 0.983 116 E CA 0.583 57.037 56.400 0.090 0.000 0.818 116 E CB -0.138 29.604 29.700 0.069 0.000 0.758 116 E HN 0.178 nan 8.360 nan 0.000 0.467 117 L N -0.062 121.215 121.223 0.090 0.000 2.012 117 L HA -0.221 4.276 4.340 0.261 0.000 0.210 117 L C 2.137 179.064 176.870 0.094 0.000 1.073 117 L CA 1.796 56.684 54.840 0.080 0.000 0.748 117 L CB -0.583 41.520 42.059 0.075 0.000 0.891 117 L HN 0.210 nan 8.230 nan 0.000 0.431 118 Y N 0.251 120.557 120.300 0.010 0.000 2.145 118 Y HA -0.263 4.454 4.550 0.278 0.000 0.286 118 Y C 2.476 178.388 175.900 0.020 0.000 1.145 118 Y CA 2.102 60.203 58.100 0.002 0.000 1.148 118 Y CB -0.118 38.338 38.460 -0.007 0.000 0.981 118 Y HN 0.152 nan 8.280 nan 0.000 0.507 119 K N -0.226 120.302 120.400 0.213 0.000 2.063 119 K HA -0.223 4.254 4.320 0.261 0.000 0.208 119 K C 2.015 178.652 176.600 0.061 0.000 1.048 119 K CA 1.871 58.247 56.287 0.148 0.000 0.928 119 K CB -0.427 32.178 32.500 0.175 0.000 0.713 119 K HN 0.354 nan 8.250 nan 0.000 0.442 120 I N 1.377 121.973 120.570 0.043 0.000 2.252 120 I HA -0.229 4.098 4.170 0.261 0.000 0.245 120 I C 2.161 178.236 176.117 -0.070 0.000 1.102 120 I CA 1.306 62.604 61.300 -0.004 0.000 1.385 120 I CB 0.043 38.044 38.000 0.001 0.000 1.064 120 I HN 0.048 nan 8.210 nan 0.000 0.414 121 R N 0.142 120.584 120.500 -0.097 0.000 2.092 121 R HA -0.050 4.446 4.340 0.261 0.000 0.231 121 R C 2.301 178.519 176.300 -0.137 0.000 1.119 121 R CA 1.216 57.243 56.100 -0.123 0.000 0.970 121 R CB -0.604 29.599 30.300 -0.161 0.000 0.864 121 R HN 0.417 nan 8.270 nan 0.000 0.440 122 A N 1.528 124.211 122.820 -0.228 0.000 1.902 122 A HA -0.129 4.347 4.320 0.261 0.000 0.217 122 A C 2.390 180.002 177.584 0.046 0.000 1.181 122 A CA 1.734 53.680 52.037 -0.152 0.000 0.623 122 A CB -0.551 18.321 19.000 -0.214 0.000 0.818 122 A HN 0.385 nan 8.150 nan 0.000 0.443 123 A N -0.718 122.126 122.820 0.039 0.000 1.902 123 A HA -0.202 4.275 4.320 0.261 0.000 0.217 123 A C 2.118 179.773 177.584 0.118 0.000 1.181 123 A CA 1.640 53.732 52.037 0.092 0.000 0.623 123 A CB -0.563 18.356 19.000 -0.134 0.000 0.818 123 A HN 0.656 nan 8.150 nan 0.000 0.443 124 Q N -1.477 118.318 119.800 -0.007 0.000 2.084 124 Q HA -0.204 4.293 4.340 0.261 0.000 0.202 124 Q C 2.184 178.255 176.000 0.118 0.000 0.978 124 Q CA 1.505 57.299 55.803 -0.016 0.000 0.844 124 Q CB -0.345 28.342 28.738 -0.084 0.000 0.898 124 Q HN 0.873 nan 8.270 nan 0.000 0.426 125 H N 0.770 119.861 119.070 0.036 0.000 2.389 125 H HA -0.050 4.550 4.556 0.073 0.000 0.299 125 H C 2.160 177.541 175.328 0.088 0.000 1.081 125 H CA 1.372 57.450 56.048 0.050 0.000 1.345 125 H CB 0.263 30.038 29.762 0.021 0.000 1.393 125 H HN 0.104 nan 8.280 nan 0.000 0.520 126 R N -0.472 120.150 120.500 0.203 0.000 2.092 126 R HA -0.139 4.358 4.340 0.261 0.000 0.231 126 R C 2.212 178.615 176.300 0.172 0.000 1.119 126 R CA 1.288 57.507 56.100 0.199 0.000 0.970 126 R CB -0.427 30.063 30.300 0.316 0.000 0.864 126 R HN 0.237 nan 8.270 nan 0.000 0.440 127 F N 1.072 121.064 119.950 0.071 0.000 2.146 127 F HA -0.062 4.613 4.527 0.246 0.000 0.298 127 F C 1.828 177.563 175.800 -0.109 0.000 1.096 127 F CA 1.276 59.197 58.000 -0.133 0.000 1.275 127 F CB -0.053 38.793 39.000 -0.257 0.000 1.008 127 F HN -0.050 nan 8.300 nan 0.000 0.480 128 I N 0.797 121.344 120.570 -0.038 0.000 2.142 128 I HA -0.333 3.994 4.170 0.261 0.000 0.240 128 I C 2.771 178.736 176.117 -0.252 0.000 1.078 128 I CA 1.842 63.063 61.300 -0.133 0.000 1.343 128 I CB -1.184 36.764 38.000 -0.086 0.000 1.046 128 I HN 0.179 nan 8.210 nan 0.000 0.405 129 K N 1.014 121.224 120.400 -0.317 0.000 2.063 129 K HA -0.093 4.384 4.320 0.261 0.000 0.208 129 K C 2.180 178.620 176.600 -0.267 0.000 1.048 129 K CA 1.762 57.873 56.287 -0.293 0.000 0.928 129 K CB -1.210 31.110 32.500 -0.300 0.000 0.713 129 K HN 0.525 nan 8.250 nan 0.000 0.442 130 A N -0.519 122.098 122.820 -0.338 0.000 1.935 130 A HA 0.056 4.533 4.320 0.261 0.000 0.214 130 A C 2.160 179.357 177.584 -0.644 0.000 1.178 130 A CA 1.480 53.215 52.037 -0.503 0.000 0.640 130 A CB -0.126 18.494 19.000 -0.633 0.000 0.825 130 A HN 0.679 nan 8.150 nan 0.000 0.447 131 H N -2.702 116.138 119.070 -0.384 0.000 2.067 131 H HA 0.155 4.876 4.556 0.276 0.000 0.220 131 H C 1.809 176.931 175.328 -0.343 0.000 0.883 131 H CA 0.800 56.605 56.048 -0.405 0.000 1.042 131 H CB -0.614 28.667 29.762 -0.802 0.000 1.305 131 H HN 0.320 nan 8.280 nan 0.000 0.430 132 L N 1.781 122.813 121.223 -0.318 0.000 2.056 132 L HA -0.088 4.409 4.340 0.261 0.000 0.207 132 L C 2.532 179.358 176.870 -0.073 0.000 1.078 132 L CA 1.808 56.575 54.840 -0.122 0.000 0.749 132 L CB -0.494 41.574 42.059 0.014 0.000 0.901 132 L HN 0.195 nan 8.230 nan 0.000 0.433 133 Q N -0.747 118.989 119.800 -0.107 0.000 2.083 133 Q HA -0.114 4.383 4.340 0.261 0.000 0.198 133 Q C -0.545 175.401 176.000 -0.090 0.000 0.969 133 Q CA 1.631 57.380 55.803 -0.091 0.000 0.838 133 Q CB -0.697 27.973 28.738 -0.114 0.000 0.900 133 Q HN 0.350 nan 8.270 nan 0.000 0.436 134 P HA -0.169 nan 4.420 nan 0.000 0.218 134 P C 1.240 178.491 177.300 -0.081 0.000 1.148 134 P CA 0.973 64.015 63.100 -0.097 0.000 0.822 134 P CB -0.090 31.543 31.700 -0.112 0.000 0.784 135 L N 0.180 121.362 121.223 -0.069 0.000 1.988 135 L HA -0.133 4.364 4.340 0.261 0.000 0.207 135 L C 2.231 179.065 176.870 -0.061 0.000 1.071 135 L CA 1.766 56.568 54.840 -0.062 0.000 0.744 135 L CB -0.794 41.237 42.059 -0.046 0.000 0.893 135 L HN -0.102 nan 8.230 nan 0.000 0.433 136 V N -2.474 117.411 119.914 -0.048 0.000 2.407 136 V HA -0.199 4.077 4.120 0.261 0.000 0.248 136 V C 2.510 178.585 176.094 -0.032 0.000 1.055 136 V CA 1.392 63.672 62.300 -0.033 0.000 1.049 136 V CB -0.954 30.864 31.823 -0.007 0.000 0.662 136 V HN 0.348 nan 8.190 nan 0.000 0.455 137 K N 1.496 121.870 120.400 -0.044 0.000 2.160 137 K HA -0.105 4.372 4.320 0.261 0.000 0.206 137 K C 1.724 178.301 176.600 -0.038 0.000 1.047 137 K CA 1.600 57.862 56.287 -0.043 0.000 0.930 137 K CB -0.916 31.552 32.500 -0.054 0.000 0.720 137 K HN 0.633 nan 8.250 nan 0.000 0.450 138 N N 0.454 119.127 118.700 -0.044 0.000 2.270 138 N HA 0.053 4.950 4.740 0.261 0.000 0.198 138 N C 0.075 175.565 175.510 -0.034 0.000 1.117 138 N CA -0.009 53.015 53.050 -0.043 0.000 0.845 138 N CB 0.377 38.830 38.487 -0.057 0.000 0.980 138 N HN 0.129 nan 8.380 nan 0.000 0.486 139 L N 1.868 123.077 121.223 -0.024 0.000 2.461 139 L HA 0.175 4.672 4.340 0.261 0.000 0.272 139 L C -1.705 175.168 176.870 0.005 0.000 1.197 139 L CA -1.302 53.533 54.840 -0.008 0.000 0.836 139 L CB -0.244 41.823 42.059 0.012 0.000 1.105 139 L HN -0.137 nan 8.230 nan 0.000 0.477 140 P HA 0.027 nan 4.420 nan 0.000 0.273 140 P C -0.729 176.588 177.300 0.027 0.000 1.250 140 P CA -0.466 62.644 63.100 0.016 0.000 0.793 140 P CB 0.551 32.263 31.700 0.020 0.000 1.011 141 S N -0.067 115.646 115.700 0.022 0.000 2.499 141 S HA 0.611 5.238 4.470 0.261 0.000 0.275 141 S C -0.636 173.982 174.600 0.030 0.000 1.257 141 S CA 0.029 58.244 58.200 0.025 0.000 1.050 141 S CB -1.085 62.125 63.200 0.016 0.000 0.937 141 S HN 0.604 nan 8.310 nan 0.000 0.490 142 A N 6.093 128.937 122.820 0.039 0.000 2.590 142 A HA 0.610 5.087 4.320 0.261 0.000 0.296 142 A C -2.675 174.933 177.584 0.039 0.000 1.050 142 A CA -1.065 50.993 52.037 0.036 0.000 0.697 142 A CB 0.337 19.368 19.000 0.051 0.000 1.277 142 A HN 0.507 nan 8.150 nan 0.000 0.411 143 P HA -0.161 nan 4.420 nan 0.000 0.215 143 P C 1.697 179.010 177.300 0.022 0.000 1.157 143 P CA 1.392 64.487 63.100 -0.007 0.000 0.874 143 P CB 0.212 31.865 31.700 -0.079 0.000 0.790 144 L N -1.126 120.093 121.223 -0.006 0.000 2.027 144 L HA -0.124 4.373 4.340 0.261 0.000 0.206 144 L C 2.210 179.214 176.870 0.224 0.000 1.074 144 L CA 1.763 56.633 54.840 0.049 0.000 0.745 144 L CB -1.324 40.738 42.059 0.005 0.000 0.898 144 L HN -0.136 nan 8.230 nan 0.000 0.433 145 L N -0.369 120.982 121.223 0.213 0.000 2.017 145 L HA -0.200 4.297 4.340 0.261 0.000 0.208 145 L C 2.334 179.307 176.870 0.172 0.000 1.073 145 L CA 1.219 56.200 54.840 0.235 0.000 0.745 145 L CB -1.018 41.144 42.059 0.171 0.000 0.894 145 L HN 0.343 nan 8.230 nan 0.000 0.432 146 N N 0.237 119.013 118.700 0.128 0.000 2.149 146 N HA -0.244 4.653 4.740 0.261 0.000 0.188 146 N C 1.686 177.264 175.510 0.114 0.000 1.019 146 N CA 1.401 54.508 53.050 0.096 0.000 0.857 146 N CB -0.600 37.929 38.487 0.071 0.000 0.997 146 N HN 0.251 nan 8.380 nan 0.000 0.426 147 F N 1.810 121.773 119.950 0.022 0.000 2.095 147 F HA -0.187 4.500 4.527 0.265 0.000 0.298 147 F C 2.061 177.888 175.800 0.045 0.000 1.104 147 F CA 1.075 59.077 58.000 0.003 0.000 1.232 147 F CB -0.279 38.693 39.000 -0.046 0.000 0.987 147 F HN -0.187 nan 8.300 nan 0.000 0.475 148 V N 0.978 121.020 119.914 0.213 0.000 2.343 148 V HA -0.296 3.981 4.120 0.261 0.000 0.247 148 V C 2.569 178.695 176.094 0.053 0.000 1.051 148 V CA 2.229 64.630 62.300 0.169 0.000 1.036 148 V CB -0.955 31.057 31.823 0.314 0.000 0.654 148 V HN 0.330 nan 8.190 nan 0.000 0.451 149 R N 0.145 120.667 120.500 0.037 0.000 2.080 149 R HA -0.200 4.297 4.340 0.261 0.000 0.236 149 R C 2.134 178.398 176.300 -0.061 0.000 1.137 149 R CA 2.255 58.353 56.100 -0.005 0.000 0.943 149 R CB -0.370 29.933 30.300 0.006 0.000 0.846 149 R HN 0.517 nan 8.270 nan 0.000 0.431 150 D N -0.151 120.188 120.400 -0.101 0.000 2.097 150 D HA -0.183 4.614 4.640 0.261 0.000 0.195 150 D C 1.560 177.742 176.300 -0.196 0.000 0.989 150 D CA 1.080 54.997 54.000 -0.139 0.000 0.827 150 D CB -0.452 40.260 40.800 -0.147 0.000 0.966 150 D HN 0.168 nan 8.370 nan 0.000 0.456 151 F N 1.688 121.349 119.950 -0.482 0.000 2.043 151 F HA -0.262 4.427 4.527 0.270 0.000 0.297 151 F C 2.219 177.852 175.800 -0.278 0.000 1.121 151 F CA 1.260 58.956 58.000 -0.507 0.000 1.199 151 F CB -0.559 37.980 39.000 -0.769 0.000 0.968 151 F HN -0.189 nan 8.300 nan 0.000 0.478 152 V N 1.226 120.965 119.914 -0.292 0.000 2.287 152 V HA -0.342 3.935 4.120 0.261 0.000 0.248 152 V C 2.623 178.588 176.094 -0.216 0.000 1.053 152 V CA 2.354 64.503 62.300 -0.251 0.000 1.027 152 V CB -0.926 30.886 31.823 -0.018 0.000 0.646 152 V HN 0.360 nan 8.190 nan 0.000 0.447 153 R N -0.016 120.391 120.500 -0.155 0.000 2.097 153 R HA -0.218 4.279 4.340 0.261 0.000 0.236 153 R C 2.413 178.646 176.300 -0.111 0.000 1.135 153 R CA 2.123 58.156 56.100 -0.112 0.000 0.934 153 R CB -0.297 29.952 30.300 -0.085 0.000 0.846 153 R HN 0.509 nan 8.270 nan 0.000 0.431 154 E N 0.477 120.589 120.200 -0.146 0.000 2.118 154 E HA -0.206 4.301 4.350 0.261 0.000 0.195 154 E C 1.673 178.219 176.600 -0.089 0.000 0.992 154 E CA 1.326 57.664 56.400 -0.104 0.000 0.804 154 E CB -0.433 29.202 29.700 -0.107 0.000 0.741 154 E HN 0.429 nan 8.360 nan 0.000 0.458 155 D N 0.327 120.584 120.400 -0.238 0.000 2.178 155 D HA -0.090 4.707 4.640 0.261 0.000 0.201 155 D C 1.795 178.135 176.300 0.067 0.000 0.980 155 D CA 1.379 55.298 54.000 -0.135 0.000 0.842 155 D CB -0.015 40.569 40.800 -0.359 0.000 0.948 155 D HN 0.158 nan 8.370 nan 0.000 0.472 156 A N 0.319 123.151 122.820 0.020 0.000 1.898 156 A HA -0.173 4.304 4.320 0.261 0.000 0.216 156 A C 2.094 179.789 177.584 0.186 0.000 1.181 156 A CA 1.402 53.497 52.037 0.098 0.000 0.620 156 A CB -0.376 18.615 19.000 -0.015 0.000 0.819 156 A HN 0.156 nan 8.150 nan 0.000 0.442 157 K N -1.667 118.805 120.400 0.120 0.000 2.057 157 K HA -0.170 4.307 4.320 0.261 0.000 0.207 157 K C 1.969 178.670 176.600 0.168 0.000 1.049 157 K CA 1.727 58.102 56.287 0.147 0.000 0.931 157 K CB -0.388 32.169 32.500 0.096 0.000 0.714 157 K HN 0.637 nan 8.250 nan 0.000 0.440 158 Y N 1.607 121.937 120.300 0.051 0.000 2.114 158 Y HA -0.191 4.520 4.550 0.268 0.000 0.284 158 Y C 1.741 177.666 175.900 0.041 0.000 1.143 158 Y CA 1.405 59.525 58.100 0.034 0.000 1.135 158 Y CB -0.340 38.124 38.460 0.005 0.000 0.980 158 Y HN -0.096 nan 8.280 nan 0.000 0.499 159 L N -1.041 120.101 121.223 -0.135 0.000 2.083 159 L HA -0.225 4.272 4.340 0.261 0.000 0.209 159 L C 2.330 179.053 176.870 -0.247 0.000 1.083 159 L CA 1.626 56.330 54.840 -0.228 0.000 0.752 159 L CB -0.898 41.204 42.059 0.071 0.000 0.899 159 L HN 0.304 nan 8.230 nan 0.000 0.433 160 Y N 0.637 120.793 120.300 -0.240 0.000 2.181 160 Y HA -0.266 4.414 4.550 0.216 0.000 0.288 160 Y C 2.745 178.500 175.900 -0.241 0.000 1.146 160 Y CA 1.521 59.413 58.100 -0.346 0.000 1.164 160 Y CB -0.298 38.090 38.460 -0.120 0.000 0.982 160 Y HN 0.083 nan 8.280 nan 0.000 0.515 161 S N -0.270 115.287 115.700 -0.238 0.000 2.400 161 S HA -0.127 4.500 4.470 0.261 0.000 0.232 161 S C 1.132 175.547 174.600 -0.309 0.000 1.025 161 S CA 0.969 59.009 58.200 -0.267 0.000 0.993 161 S CB -0.452 62.674 63.200 -0.124 0.000 0.808 161 S HN 0.378 nan 8.310 nan 0.000 0.478 162 S N 0.000 115.499 115.700 -0.334 0.000 2.498 162 S HA 0.000 4.627 4.470 0.261 0.000 0.327 162 S CA 0.000 58.051 58.200 -0.249 0.000 1.107 162 S CB 0.000 63.047 63.200 -0.255 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517