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 1xww_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQATKSVLF VCLGNICRSP IAEAVFRKLV TDQNISENWV IDSGAVSDWN DATA SEQUENCE VGRSPDPRAV SCLRNHGIHT AHKARQITKE DFATFDYILC MDESNLRDLN DATA SEQUENCE RKSNQVKTCK AKIELLGSYD PQKQLIIEDP YYGNDSDFET VYQQCVRCCR DATA SEQUENCE AFLEKAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 E N 1.541 121.736 120.200 -0.008 0.000 2.383 2 E HA 0.204 4.560 4.350 0.010 0.000 0.264 2 E C -0.059 176.532 176.600 -0.015 0.000 1.050 2 E CA -0.030 56.364 56.400 -0.011 0.000 0.896 2 E CB 0.818 30.509 29.700 -0.014 0.000 0.982 2 E HN 0.712 nan 8.360 nan 0.000 0.424 3 Q N 0.478 120.268 119.800 -0.016 0.000 2.261 3 Q HA 0.442 4.788 4.340 0.010 0.000 0.252 3 Q C -0.199 175.763 176.000 -0.062 0.000 0.915 3 Q CA -0.570 55.217 55.803 -0.027 0.000 0.915 3 Q CB 1.488 30.221 28.738 -0.008 0.000 1.204 3 Q HN 0.565 nan 8.270 nan 0.000 0.421 4 A N 2.126 124.901 122.820 -0.074 0.000 2.448 4 A HA 0.099 4.425 4.320 0.010 0.000 0.239 4 A C 0.299 177.771 177.584 -0.187 0.000 1.080 4 A CA -0.008 51.968 52.037 -0.101 0.000 0.779 4 A CB 0.406 19.359 19.000 -0.078 0.000 1.026 4 A HN 0.636 nan 8.150 nan 0.000 0.499 5 T N 1.050 115.497 114.554 -0.178 0.000 2.851 5 T HA 0.435 4.791 4.350 0.010 0.000 0.298 5 T C -0.072 174.435 174.700 -0.320 0.000 0.977 5 T CA 0.025 61.978 62.100 -0.245 0.000 1.126 5 T CB -0.297 68.485 68.868 -0.144 0.000 0.916 5 T HN 0.597 nan 8.240 nan 0.000 0.529 6 K N 2.527 122.593 120.400 -0.557 0.000 2.395 6 K HA 0.670 4.996 4.320 0.010 0.000 0.247 6 K C -0.909 175.537 176.600 -0.256 0.000 0.973 6 K CA -0.983 54.968 56.287 -0.560 0.000 0.828 6 K CB 2.074 33.881 32.500 -1.155 0.000 1.272 6 K HN 0.671 nan 8.250 nan 0.000 0.439 7 S N -0.355 115.395 115.700 0.084 0.000 2.536 7 S HA 0.667 5.143 4.470 0.010 0.000 0.287 7 S C -1.240 173.718 174.600 0.597 0.000 1.101 7 S CA -0.824 57.591 58.200 0.358 0.000 0.950 7 S CB 1.864 65.130 63.200 0.109 0.000 1.056 7 S HN 0.350 nan 8.310 nan 0.000 0.481 8 V N 2.810 123.063 119.914 0.565 0.000 2.760 8 V HA 0.763 4.889 4.120 0.010 0.000 0.309 8 V C -1.894 174.006 176.094 -0.323 0.000 1.077 8 V CA -0.862 61.482 62.300 0.074 0.000 0.910 8 V CB 1.841 33.460 31.823 -0.339 0.000 1.008 8 V HN 1.013 nan 8.190 nan 0.000 0.424 9 L N 6.971 127.740 121.223 -0.756 0.000 2.319 9 L HA 0.699 5.045 4.340 0.010 0.000 0.281 9 L C -1.167 175.259 176.870 -0.740 0.000 1.005 9 L CA 0.033 54.308 54.840 -0.942 0.000 0.828 9 L CB 1.320 42.525 42.059 -1.423 0.000 1.227 9 L HN 0.566 nan 8.230 nan 0.000 0.415 10 F N 4.592 124.311 119.950 -0.385 0.000 2.394 10 F HA 0.607 5.138 4.527 0.008 0.000 0.340 10 F C 0.197 175.831 175.800 -0.277 0.000 1.105 10 F CA -0.356 57.451 58.000 -0.321 0.000 1.124 10 F CB 1.542 40.367 39.000 -0.291 0.000 1.145 10 F HN 0.132 nan 8.300 nan 0.000 0.505 11 V N 2.957 122.824 119.914 -0.078 0.000 2.588 11 V HA 0.563 4.689 4.120 0.010 0.000 0.304 11 V C -0.260 175.790 176.094 -0.075 0.000 1.042 11 V CA -0.845 61.392 62.300 -0.106 0.000 0.877 11 V CB 1.553 33.284 31.823 -0.153 0.000 0.996 11 V HN 1.090 nan 8.190 nan 0.000 0.425 12 C N 3.523 122.775 119.300 -0.081 0.000 3.256 12 C HA 0.719 5.185 4.460 0.010 0.000 0.361 12 C C 1.235 176.156 174.990 -0.116 0.000 1.665 12 C CA -0.542 58.427 59.018 -0.081 0.000 1.445 12 C CB 0.962 28.662 27.740 -0.067 0.000 2.144 12 C HN 0.737 nan 8.230 nan 0.000 0.448 13 L N 1.860 123.009 121.223 -0.123 0.000 2.005 13 L HA 0.253 4.599 4.340 0.010 0.000 0.207 13 L C 2.176 178.871 176.870 -0.293 0.000 1.072 13 L CA 2.960 57.675 54.840 -0.208 0.000 0.744 13 L CB -1.122 40.850 42.059 -0.146 0.000 0.895 13 L HN 1.000 nan 8.230 nan 0.000 0.433 14 G N -2.200 106.500 108.800 -0.168 0.000 2.833 14 G HA2 -0.089 3.877 3.960 0.010 0.000 0.210 14 G HA3 -0.089 3.877 3.960 0.010 0.000 0.210 14 G C 0.665 175.536 174.900 -0.050 0.000 1.139 14 G CA 0.342 45.374 45.100 -0.112 0.000 0.771 14 G HN 0.618 nan 8.290 nan 0.000 0.535 15 N N -0.016 118.662 118.700 -0.036 0.000 2.727 15 N HA -0.199 4.547 4.740 0.010 0.000 0.249 15 N C 1.072 176.631 175.510 0.082 0.000 1.048 15 N CA 0.729 53.793 53.050 0.023 0.000 0.714 15 N CB -0.699 37.822 38.487 0.056 0.000 0.959 15 N HN 0.613 nan 8.380 nan 0.000 0.544 16 I N -5.495 115.120 120.570 0.074 0.000 4.471 16 I HA 0.239 4.416 4.170 0.010 0.000 0.326 16 I C 1.404 177.620 176.117 0.164 0.000 1.300 16 I CA -0.373 61.002 61.300 0.126 0.000 1.237 16 I CB 0.245 38.323 38.000 0.131 0.000 1.195 16 I HN 0.107 nan 8.210 nan 0.000 0.427 17 C N 1.078 120.460 119.300 0.137 0.000 3.043 17 C HA 0.320 4.786 4.460 0.010 0.000 0.242 17 C C 2.707 177.733 174.990 0.060 0.000 2.098 17 C CA 0.178 59.301 59.018 0.175 0.000 1.560 17 C CB -0.377 27.421 27.740 0.096 0.000 1.342 17 C HN 0.323 nan 8.230 nan 0.000 0.781 18 R N 2.236 122.719 120.500 -0.028 0.000 2.057 18 R HA -0.096 4.251 4.340 0.010 0.000 0.229 18 R C 2.363 178.605 176.300 -0.097 0.000 1.136 18 R CA 1.994 58.050 56.100 -0.074 0.000 0.952 18 R CB -0.544 29.701 30.300 -0.091 0.000 0.848 18 R HN 0.689 nan 8.270 nan 0.000 0.430 19 S N 0.458 116.106 115.700 -0.086 0.000 2.406 19 S HA 0.039 4.515 4.470 0.010 0.000 0.228 19 S C -1.085 173.407 174.600 -0.180 0.000 1.020 19 S CA 0.400 58.530 58.200 -0.116 0.000 0.965 19 S CB -0.857 62.306 63.200 -0.061 0.000 0.798 19 S HN 0.091 nan 8.310 nan 0.000 0.488 20 P HA 0.079 nan 4.420 nan 0.000 0.218 20 P C 1.356 178.584 177.300 -0.120 0.000 1.149 20 P CA 0.771 63.780 63.100 -0.151 0.000 0.817 20 P CB -0.124 31.571 31.700 -0.008 0.000 0.785 21 I N -0.582 119.940 120.570 -0.081 0.000 2.202 21 I HA -0.220 3.957 4.170 0.010 0.000 0.242 21 I C 2.346 178.326 176.117 -0.228 0.000 1.091 21 I CA 1.352 62.616 61.300 -0.061 0.000 1.368 21 I CB -0.835 37.181 38.000 0.028 0.000 1.058 21 I HN -0.086 nan 8.210 nan 0.000 0.410 22 A N 0.467 123.059 122.820 -0.380 0.000 1.883 22 A HA -0.298 4.028 4.320 0.010 0.000 0.217 22 A C 2.325 179.286 177.584 -1.038 0.000 1.186 22 A CA 2.162 53.744 52.037 -0.758 0.000 0.624 22 A CB -0.747 17.701 19.000 -0.919 0.000 0.822 22 A HN 0.530 nan 8.150 nan 0.000 0.444 23 E N -0.154 119.569 120.200 -0.794 0.000 2.051 23 E HA -0.149 4.207 4.350 0.010 0.000 0.192 23 E C 2.137 178.636 176.600 -0.167 0.000 0.991 23 E CA 1.194 57.350 56.400 -0.406 0.000 0.799 23 E CB -0.287 29.312 29.700 -0.168 0.000 0.748 23 E HN 0.517 nan 8.360 nan 0.000 0.449 24 A N 0.596 123.327 122.820 -0.149 0.000 1.930 24 A HA -0.100 4.227 4.320 0.010 0.000 0.217 24 A C 2.410 179.950 177.584 -0.073 0.000 1.175 24 A CA 1.291 53.292 52.037 -0.060 0.000 0.627 24 A CB -0.573 18.415 19.000 -0.021 0.000 0.815 24 A HN 0.236 nan 8.150 nan 0.000 0.443 25 V N -1.330 118.502 119.914 -0.137 0.000 2.343 25 V HA -0.228 3.898 4.120 0.010 0.000 0.247 25 V C 2.256 178.268 176.094 -0.137 0.000 1.051 25 V CA 2.145 64.350 62.300 -0.160 0.000 1.036 25 V CB -0.855 30.786 31.823 -0.303 0.000 0.654 25 V HN 0.627 nan 8.190 nan 0.000 0.451 26 F N 1.001 120.782 119.950 -0.281 0.000 2.134 26 F HA -0.142 4.391 4.527 0.011 0.000 0.299 26 F C 2.606 178.324 175.800 -0.137 0.000 1.097 26 F CA 2.041 59.924 58.000 -0.195 0.000 1.264 26 F CB -0.337 38.612 39.000 -0.085 0.000 1.001 26 F HN -0.068 nan 8.300 nan 0.000 0.479 27 R N 0.262 120.739 120.500 -0.038 0.000 2.091 27 R HA -0.232 4.114 4.340 0.010 0.000 0.238 27 R C 2.296 178.519 176.300 -0.128 0.000 1.136 27 R CA 1.851 57.916 56.100 -0.057 0.000 0.959 27 R CB -0.280 30.045 30.300 0.041 0.000 0.856 27 R HN 0.134 nan 8.270 nan 0.000 0.437 28 K N 0.391 120.722 120.400 -0.115 0.000 2.097 28 K HA -0.105 4.221 4.320 0.010 0.000 0.205 28 K C 1.903 178.413 176.600 -0.150 0.000 1.050 28 K CA 1.100 57.325 56.287 -0.103 0.000 0.938 28 K CB -0.314 32.144 32.500 -0.070 0.000 0.718 28 K HN 0.129 nan 8.250 nan 0.000 0.442 29 L N 0.173 121.258 121.223 -0.230 0.000 1.989 29 L HA -0.182 4.164 4.340 0.010 0.000 0.211 29 L C 2.241 178.923 176.870 -0.313 0.000 1.071 29 L CA 1.752 56.427 54.840 -0.275 0.000 0.749 29 L CB -0.531 41.296 42.059 -0.387 0.000 0.890 29 L HN 0.228 nan 8.230 nan 0.000 0.431 30 V N -5.019 114.619 119.914 -0.460 0.000 2.515 30 V HA -0.186 3.941 4.120 0.010 0.000 0.250 30 V C 2.146 178.148 176.094 -0.153 0.000 1.058 30 V CA 2.052 64.136 62.300 -0.360 0.000 1.064 30 V CB -1.302 30.244 31.823 -0.461 0.000 0.675 30 V HN 0.457 nan 8.190 nan 0.000 0.461 31 T N 0.465 114.944 114.554 -0.125 0.000 2.812 31 T HA -0.119 4.237 4.350 0.010 0.000 0.264 31 T C 1.627 176.295 174.700 -0.054 0.000 1.042 31 T CA 1.712 63.778 62.100 -0.057 0.000 1.140 31 T CB -0.487 68.359 68.868 -0.037 0.000 0.870 31 T HN 0.523 nan 8.240 nan 0.000 0.445 32 D N 1.543 121.899 120.400 -0.074 0.000 2.182 32 D HA -0.073 4.573 4.640 0.010 0.000 0.201 32 D C 1.976 178.245 176.300 -0.052 0.000 0.986 32 D CA 1.013 54.978 54.000 -0.057 0.000 0.847 32 D CB -0.189 40.573 40.800 -0.065 0.000 0.942 32 D HN 0.445 nan 8.370 nan 0.000 0.467 33 Q N -0.033 119.726 119.800 -0.068 0.000 2.320 33 Q HA 0.025 4.371 4.340 0.010 0.000 0.201 33 Q C -0.075 175.912 176.000 -0.022 0.000 0.910 33 Q CA -0.244 55.529 55.803 -0.050 0.000 0.946 33 Q CB 0.213 28.909 28.738 -0.070 0.000 1.062 33 Q HN 0.083 nan 8.270 nan 0.000 0.503 34 N N 1.068 119.758 118.700 -0.017 0.000 2.727 34 N HA -0.200 4.546 4.740 0.010 0.000 0.249 34 N C -0.244 175.280 175.510 0.023 0.000 1.048 34 N CA 0.806 53.858 53.050 0.003 0.000 0.714 34 N CB -1.189 37.300 38.487 0.004 0.000 0.959 34 N HN 0.583 nan 8.380 nan 0.000 0.544 35 I N -3.787 116.806 120.570 0.037 0.000 3.621 35 I HA 0.265 4.441 4.170 0.010 0.000 0.325 35 I C 1.478 177.694 176.117 0.164 0.000 1.554 35 I CA 0.029 61.387 61.300 0.097 0.000 1.053 35 I CB 0.217 38.296 38.000 0.131 0.000 1.302 35 I HN 0.119 nan 8.210 nan 0.000 0.518 36 S N 0.619 116.380 115.700 0.102 0.000 2.400 36 S HA -0.150 4.326 4.470 0.010 0.000 0.232 36 S C 1.575 176.280 174.600 0.174 0.000 1.025 36 S CA 1.315 59.594 58.200 0.131 0.000 0.993 36 S CB -0.358 62.883 63.200 0.068 0.000 0.808 36 S HN 0.543 nan 8.310 nan 0.000 0.478 37 E N 1.799 122.070 120.200 0.119 0.000 2.409 37 E HA 0.019 4.375 4.350 0.010 0.000 0.198 37 E C 1.027 177.673 176.600 0.077 0.000 1.024 37 E CA 0.557 57.012 56.400 0.090 0.000 0.861 37 E CB -0.571 29.162 29.700 0.054 0.000 0.788 37 E HN 0.799 nan 8.360 nan 0.000 0.521 38 N N -0.970 117.787 118.700 0.096 0.000 2.336 38 N HA 0.004 4.750 4.740 0.010 0.000 0.189 38 N C -0.416 174.971 175.510 -0.205 0.000 1.113 38 N CA -0.071 52.957 53.050 -0.036 0.000 0.858 38 N CB 0.288 38.750 38.487 -0.041 0.000 0.970 38 N HN 0.023 nan 8.380 nan 0.000 0.471 39 W N 0.438 121.796 121.300 0.098 0.000 2.819 39 W HA 0.522 5.189 4.660 0.011 0.000 0.337 39 W C -0.891 175.727 176.519 0.164 0.000 1.077 39 W CA -0.672 56.776 57.345 0.171 0.000 1.226 39 W CB 1.178 30.794 29.460 0.259 0.000 1.419 39 W HN -0.400 nan 8.180 nan 0.000 0.502 40 V N 5.219 125.375 119.914 0.403 0.000 2.398 40 V HA 0.506 4.632 4.120 0.010 0.000 0.286 40 V C -0.230 176.151 176.094 0.479 0.000 1.026 40 V CA -0.804 61.696 62.300 0.332 0.000 0.868 40 V CB 0.914 32.835 31.823 0.164 0.000 0.982 40 V HN 0.351 nan 8.190 nan 0.000 0.443 41 I N 4.218 125.046 120.570 0.429 0.000 2.498 41 I HA 0.645 4.821 4.170 0.010 0.000 0.290 41 I C -0.860 175.449 176.117 0.320 0.000 1.032 41 I CA -0.246 61.303 61.300 0.414 0.000 1.073 41 I CB 2.227 40.500 38.000 0.455 0.000 1.251 41 I HN 0.533 nan 8.210 nan 0.000 0.426 42 D N 2.769 123.304 120.400 0.224 0.000 2.596 42 D HA 0.655 5.302 4.640 0.010 0.000 0.262 42 D C -1.292 175.001 176.300 -0.012 0.000 1.210 42 D CA -0.154 53.925 54.000 0.132 0.000 0.873 42 D CB 2.378 43.296 40.800 0.196 0.000 1.408 42 D HN 0.542 nan 8.370 nan 0.000 0.441 43 S N -0.610 115.030 115.700 -0.101 0.000 2.632 43 S HA 0.994 5.470 4.470 0.010 0.000 0.289 43 S C -0.107 174.466 174.600 -0.044 0.000 1.115 43 S CA -0.488 57.615 58.200 -0.161 0.000 0.889 43 S CB 2.024 65.040 63.200 -0.306 0.000 1.116 43 S HN 0.721 nan 8.310 nan 0.000 0.486 44 G N -0.636 108.125 108.800 -0.066 0.000 2.623 44 G HA2 0.744 4.710 3.960 0.010 0.000 0.290 44 G HA3 0.744 4.710 3.960 0.010 0.000 0.290 44 G C -1.411 173.448 174.900 -0.067 0.000 1.437 44 G CA -0.344 44.739 45.100 -0.028 0.000 0.798 44 G HN 1.231 nan 8.290 nan 0.000 0.488 45 A N -0.424 122.354 122.820 -0.071 0.000 2.337 45 A HA 0.724 5.050 4.320 0.010 0.000 0.331 45 A C 1.146 178.641 177.584 -0.148 0.000 1.137 45 A CA -0.347 51.618 52.037 -0.120 0.000 0.807 45 A CB 1.671 20.589 19.000 -0.137 0.000 1.250 45 A HN 1.191 nan 8.150 nan 0.000 0.468 46 V N 1.373 121.176 119.914 -0.184 0.000 2.343 46 V HA -0.112 4.014 4.120 0.010 0.000 0.247 46 V C 1.700 177.635 176.094 -0.265 0.000 1.051 46 V CA 2.315 64.505 62.300 -0.183 0.000 1.036 46 V CB -0.761 30.953 31.823 -0.182 0.000 0.654 46 V HN 0.992 nan 8.190 nan 0.000 0.451 47 S N 0.922 116.346 115.700 -0.459 0.000 2.707 47 S HA 0.226 4.702 4.470 0.010 0.000 0.276 47 S C 0.403 174.763 174.600 -0.400 0.000 1.179 47 S CA 0.026 57.830 58.200 -0.661 0.000 0.992 47 S CB 1.403 63.594 63.200 -1.681 0.000 1.030 47 S HN 0.522 nan 8.310 nan 0.000 0.554 48 D N -1.095 119.137 120.400 -0.281 0.000 2.402 48 D HA 0.081 4.727 4.640 0.010 0.000 0.216 48 D C 0.700 177.059 176.300 0.098 0.000 1.128 48 D CA -0.318 53.651 54.000 -0.052 0.000 0.833 48 D CB -0.377 40.434 40.800 0.019 0.000 0.971 48 D HN 0.561 nan 8.370 nan 0.000 0.503 49 W N 1.616 122.907 121.300 -0.015 0.000 2.321 49 W HA -0.058 4.604 4.660 0.003 0.000 0.306 49 W C 0.703 177.210 176.519 -0.021 0.000 1.217 49 W CA 0.926 58.257 57.345 -0.023 0.000 1.257 49 W CB -1.302 28.130 29.460 -0.047 0.000 1.145 49 W HN 0.188 nan 8.180 nan 0.000 0.509 50 N N -1.319 117.496 118.700 0.192 0.000 2.235 50 N HA 0.124 4.870 4.740 0.010 0.000 0.231 50 N C -0.426 175.124 175.510 0.067 0.000 1.177 50 N CA -0.210 52.911 53.050 0.118 0.000 0.874 50 N CB 0.880 39.427 38.487 0.100 0.000 1.097 50 N HN -0.331 nan 8.380 nan 0.000 0.518 51 V N 0.901 120.848 119.914 0.055 0.000 2.644 51 V HA 0.082 4.208 4.120 0.010 0.000 0.305 51 V C 1.539 177.643 176.094 0.017 0.000 1.053 51 V CA 1.419 63.734 62.300 0.025 0.000 1.186 51 V CB 0.250 32.086 31.823 0.022 0.000 0.895 51 V HN 0.667 nan 8.190 nan 0.000 0.490 52 G N 4.326 113.122 108.800 -0.008 0.000 2.217 52 G HA2 -0.226 3.740 3.960 0.010 0.000 0.246 52 G HA3 -0.226 3.740 3.960 0.010 0.000 0.246 52 G C 0.378 175.272 174.900 -0.009 0.000 0.990 52 G CA 0.064 45.155 45.100 -0.014 0.000 0.627 52 G HN 0.607 nan 8.290 nan 0.000 0.522 53 R N 0.986 121.492 120.500 0.009 0.000 2.490 53 R HA 0.550 4.896 4.340 0.010 0.000 0.278 53 R C 0.425 176.740 176.300 0.026 0.000 1.069 53 R CA -0.051 56.065 56.100 0.027 0.000 1.080 53 R CB 0.895 31.226 30.300 0.053 0.000 1.030 53 R HN 0.231 nan 8.270 nan 0.000 0.491 54 S N 2.844 118.565 115.700 0.035 0.000 2.600 54 S HA 0.170 4.647 4.470 0.010 0.000 0.265 54 S C -2.086 172.566 174.600 0.087 0.000 1.325 54 S CA -0.988 57.244 58.200 0.053 0.000 1.002 54 S CB 0.584 63.812 63.200 0.045 0.000 0.921 54 S HN 0.402 nan 8.310 nan 0.000 0.554 55 P HA 0.012 nan 4.420 nan 0.000 0.269 55 P C -0.284 177.083 177.300 0.112 0.000 1.217 55 P CA -0.323 62.855 63.100 0.131 0.000 0.783 55 P CB 0.290 32.073 31.700 0.138 0.000 0.898 56 D N 2.612 123.099 120.400 0.146 0.000 2.583 56 D HA -0.073 4.573 4.640 0.010 0.000 0.232 56 D C -1.331 174.987 176.300 0.030 0.000 1.128 56 D CA -0.868 53.209 54.000 0.128 0.000 0.859 56 D CB 0.505 41.447 40.800 0.236 0.000 1.169 56 D HN 0.144 nan 8.370 nan 0.000 0.481 57 P HA -0.129 nan 4.420 nan 0.000 0.218 57 P C 1.138 178.343 177.300 -0.159 0.000 1.146 57 P CA 1.194 64.256 63.100 -0.063 0.000 0.813 57 P CB 0.195 31.860 31.700 -0.057 0.000 0.778 58 R N -0.487 119.824 120.500 -0.316 0.000 2.081 58 R HA -0.055 4.292 4.340 0.010 0.000 0.235 58 R C 2.304 178.274 176.300 -0.551 0.000 1.131 58 R CA 1.533 57.257 56.100 -0.625 0.000 0.960 58 R CB -1.034 28.504 30.300 -1.270 0.000 0.856 58 R HN 0.161 nan 8.270 nan 0.000 0.436 59 A N 0.667 123.317 122.820 -0.283 0.000 1.898 59 A HA -0.095 4.231 4.320 0.010 0.000 0.216 59 A C 2.355 179.975 177.584 0.059 0.000 1.181 59 A CA 1.271 53.368 52.037 0.101 0.000 0.620 59 A CB -0.521 18.654 19.000 0.291 0.000 0.819 59 A HN 0.105 nan 8.150 nan 0.000 0.442 60 V N -0.246 119.683 119.914 0.024 0.000 2.332 60 V HA -0.237 3.889 4.120 0.010 0.000 0.248 60 V C 2.835 178.935 176.094 0.010 0.000 1.055 60 V CA 2.412 64.733 62.300 0.035 0.000 1.038 60 V CB -0.871 30.970 31.823 0.030 0.000 0.651 60 V HN 0.673 nan 8.190 nan 0.000 0.450 61 S N -1.271 114.402 115.700 -0.045 0.000 2.355 61 S HA -0.259 4.217 4.470 0.010 0.000 0.222 61 S C 2.161 176.720 174.600 -0.068 0.000 1.031 61 S CA 1.790 59.951 58.200 -0.064 0.000 0.993 61 S CB -0.712 62.425 63.200 -0.105 0.000 0.859 61 S HN 0.694 nan 8.310 nan 0.000 0.453 62 C N 1.493 120.756 119.300 -0.061 0.000 2.376 62 C HA -0.126 4.340 4.460 0.010 0.000 0.275 62 C C 2.541 177.521 174.990 -0.018 0.000 1.200 62 C CA 1.486 60.495 59.018 -0.014 0.000 1.756 62 C CB -1.780 26.021 27.740 0.102 0.000 2.050 62 C HN 0.705 nan 8.230 nan 0.000 0.460 63 L N 0.156 121.395 121.223 0.027 0.000 2.046 63 L HA -0.122 4.224 4.340 0.010 0.000 0.208 63 L C 3.101 179.957 176.870 -0.024 0.000 1.077 63 L CA 1.668 56.527 54.840 0.031 0.000 0.747 63 L CB -0.745 41.356 42.059 0.072 0.000 0.896 63 L HN 0.357 nan 8.230 nan 0.000 0.432 64 R N 0.216 120.715 120.500 -0.002 0.000 2.120 64 R HA -0.139 4.208 4.340 0.010 0.000 0.234 64 R C 1.891 178.146 176.300 -0.075 0.000 1.123 64 R CA 1.541 57.653 56.100 0.021 0.000 0.975 64 R CB -0.630 29.712 30.300 0.071 0.000 0.866 64 R HN 0.566 nan 8.270 nan 0.000 0.446 65 N N -0.249 118.347 118.700 -0.174 0.000 2.272 65 N HA -0.134 4.612 4.740 0.010 0.000 0.185 65 N C 0.821 176.036 175.510 -0.491 0.000 1.014 65 N CA 0.680 53.528 53.050 -0.338 0.000 0.870 65 N CB 0.003 38.206 38.487 -0.474 0.000 0.975 65 N HN 0.319 nan 8.380 nan 0.000 0.433 66 H N -0.933 118.000 119.070 -0.230 0.000 2.505 66 H HA 0.224 4.786 4.556 0.010 0.000 0.286 66 H C 1.137 176.384 175.328 -0.134 0.000 1.072 66 H CA 0.427 56.343 56.048 -0.220 0.000 1.141 66 H CB 0.584 30.078 29.762 -0.447 0.000 1.550 66 H HN 0.265 nan 8.280 nan 0.000 0.547 67 G N 1.607 110.365 108.800 -0.071 0.000 2.147 67 G HA2 -0.268 3.698 3.960 0.010 0.000 0.244 67 G HA3 -0.268 3.698 3.960 0.010 0.000 0.244 67 G C 0.093 174.776 174.900 -0.362 0.000 1.005 67 G CA 0.141 45.166 45.100 -0.126 0.000 0.713 67 G HN 0.363 nan 8.290 nan 0.000 0.515 68 I N 0.268 120.603 120.570 -0.392 0.000 2.474 68 I HA 0.536 4.712 4.170 0.010 0.000 0.294 68 I C 0.205 176.018 176.117 -0.506 0.000 1.005 68 I CA -1.123 59.928 61.300 -0.416 0.000 1.113 68 I CB 1.583 39.528 38.000 -0.090 0.000 1.289 68 I HN 0.183 nan 8.210 nan 0.000 0.436 69 H N 2.082 121.175 119.070 0.038 0.000 2.679 69 H HA 0.630 5.192 4.556 0.010 0.000 0.367 69 H C -0.573 174.783 175.328 0.046 0.000 1.162 69 H CA -0.799 55.270 56.048 0.035 0.000 1.181 69 H CB 2.225 32.003 29.762 0.026 0.000 1.693 69 H HN 0.416 nan 8.280 nan 0.000 0.538 70 T N 0.221 114.873 114.554 0.164 0.000 2.912 70 T HA 0.556 4.912 4.350 0.010 0.000 0.299 70 T C -0.235 174.543 174.700 0.130 0.000 1.052 70 T CA -0.434 61.744 62.100 0.130 0.000 0.996 70 T CB 1.079 70.014 68.868 0.112 0.000 1.070 70 T HN 0.735 nan 8.240 nan 0.000 0.465 71 A N 3.068 125.966 122.820 0.129 0.000 2.545 71 A HA 0.325 4.652 4.320 0.010 0.000 0.277 71 A C 0.368 178.024 177.584 0.121 0.000 1.301 71 A CA -0.099 52.002 52.037 0.106 0.000 0.935 71 A CB -0.762 18.289 19.000 0.085 0.000 1.093 71 A HN 0.938 nan 8.150 nan 0.000 0.519 72 H N 1.480 120.583 119.070 0.055 0.000 2.790 72 H HA 0.397 4.959 4.556 0.010 0.000 0.358 72 H C -0.288 175.067 175.328 0.045 0.000 1.103 72 H CA 0.740 56.819 56.048 0.052 0.000 1.426 72 H CB 0.577 30.369 29.762 0.050 0.000 1.424 72 H HN 0.010 nan 8.280 nan 0.000 0.599 73 K N 3.096 123.168 120.400 -0.546 0.000 2.324 73 K HA 0.473 4.799 4.320 0.010 0.000 0.253 73 K C -0.649 175.631 176.600 -0.534 0.000 0.932 73 K CA -0.849 55.220 56.287 -0.365 0.000 0.799 73 K CB 2.105 34.493 32.500 -0.186 0.000 1.154 73 K HN 0.749 nan 8.250 nan 0.000 0.425 74 A N 3.329 126.040 122.820 -0.182 0.000 2.540 74 A HA 0.233 4.559 4.320 0.010 0.000 0.239 74 A C 0.316 177.866 177.584 -0.057 0.000 1.061 74 A CA 0.215 52.227 52.037 -0.042 0.000 0.758 74 A CB -0.043 18.980 19.000 0.039 0.000 0.991 74 A HN 0.830 nan 8.150 nan 0.000 0.502 75 R N 1.520 122.025 120.500 0.009 0.000 2.774 75 R HA 0.585 4.931 4.340 0.010 0.000 0.272 75 R C -0.767 175.534 176.300 0.002 0.000 1.000 75 R CA -0.830 55.270 56.100 0.001 0.000 0.906 75 R CB 1.067 31.367 30.300 0.001 0.000 1.227 75 R HN 0.702 nan 8.270 nan 0.000 0.468 76 Q N 1.993 121.784 119.800 -0.014 0.000 2.259 76 Q HA 0.272 4.618 4.340 0.010 0.000 0.249 76 Q C -0.278 175.706 176.000 -0.027 0.000 0.914 76 Q CA -0.732 55.050 55.803 -0.035 0.000 0.904 76 Q CB 1.215 29.931 28.738 -0.036 0.000 1.213 76 Q HN 0.659 nan 8.270 nan 0.000 0.428 77 I N 3.055 123.593 120.570 -0.052 0.000 2.815 77 I HA -0.055 4.122 4.170 0.010 0.000 0.291 77 I C 0.070 176.193 176.117 0.010 0.000 1.209 77 I CA 0.736 61.996 61.300 -0.067 0.000 1.431 77 I CB 0.591 38.511 38.000 -0.133 0.000 1.351 77 I HN 0.804 nan 8.210 nan 0.000 0.585 78 T N 3.090 117.659 114.554 0.025 0.000 2.926 78 T HA 0.389 4.745 4.350 0.010 0.000 0.289 78 T C 0.757 175.579 174.700 0.204 0.000 1.054 78 T CA -0.927 61.231 62.100 0.097 0.000 1.015 78 T CB 1.728 70.640 68.868 0.074 0.000 1.167 78 T HN 0.589 nan 8.240 nan 0.000 0.526 79 K N 0.177 120.705 120.400 0.213 0.000 2.097 79 K HA -0.129 4.197 4.320 0.010 0.000 0.206 79 K C 1.968 178.736 176.600 0.281 0.000 1.049 79 K CA 1.707 58.162 56.287 0.281 0.000 0.933 79 K CB -0.159 32.419 32.500 0.130 0.000 0.717 79 K HN 0.619 nan 8.250 nan 0.000 0.442 80 E N 1.015 121.312 120.200 0.161 0.000 2.153 80 E HA -0.162 4.194 4.350 0.010 0.000 0.194 80 E C 1.528 178.199 176.600 0.118 0.000 0.988 80 E CA 1.080 57.550 56.400 0.116 0.000 0.811 80 E CB -0.152 29.591 29.700 0.072 0.000 0.746 80 E HN 0.214 nan 8.360 nan 0.000 0.466 81 D N -0.108 120.354 120.400 0.103 0.000 2.158 81 D HA -0.179 4.467 4.640 0.010 0.000 0.197 81 D C 1.512 177.826 176.300 0.024 0.000 0.995 81 D CA 0.962 55.020 54.000 0.097 0.000 0.846 81 D CB -0.261 40.466 40.800 -0.121 0.000 0.941 81 D HN 0.230 nan 8.370 nan 0.000 0.456 82 F N 0.967 120.979 119.950 0.102 0.000 2.293 82 F HA -0.020 4.511 4.527 0.008 0.000 0.300 82 F C 2.429 178.257 175.800 0.046 0.000 1.086 82 F CA 0.763 58.801 58.000 0.062 0.000 1.375 82 F CB -0.320 38.694 39.000 0.023 0.000 1.045 82 F HN -0.074 nan 8.300 nan 0.000 0.516 83 A N -0.646 122.290 122.820 0.194 0.000 2.132 83 A HA -0.022 4.305 4.320 0.010 0.000 0.213 83 A C 2.091 179.687 177.584 0.020 0.000 1.154 83 A CA 1.536 53.628 52.037 0.091 0.000 0.753 83 A CB -0.925 18.116 19.000 0.067 0.000 0.826 83 A HN 0.368 nan 8.150 nan 0.000 0.469 84 T N -4.472 110.079 114.554 -0.005 0.000 3.000 84 T HA 0.370 4.726 4.350 0.010 0.000 0.248 84 T C 0.207 174.730 174.700 -0.296 0.000 1.034 84 T CA -0.209 61.792 62.100 -0.165 0.000 1.060 84 T CB -0.251 68.467 68.868 -0.250 0.000 0.983 84 T HN 0.051 nan 8.240 nan 0.000 0.482 85 F N 2.489 122.406 119.950 -0.056 0.000 2.399 85 F HA 0.433 4.968 4.527 0.013 0.000 0.334 85 F C 1.153 176.909 175.800 -0.074 0.000 1.097 85 F CA -1.019 56.948 58.000 -0.056 0.000 1.076 85 F CB 1.349 40.294 39.000 -0.092 0.000 1.162 85 F HN -0.076 nan 8.300 nan 0.000 0.495 86 D N 1.445 121.908 120.400 0.105 0.000 2.149 86 D HA -0.139 4.508 4.640 0.010 0.000 0.201 86 D C -0.370 175.761 176.300 -0.281 0.000 0.972 86 D CA 1.759 55.694 54.000 -0.109 0.000 0.835 86 D CB 0.084 40.809 40.800 -0.125 0.000 0.966 86 D HN 0.321 nan 8.370 nan 0.000 0.476 87 Y N -0.666 119.699 120.300 0.109 0.000 2.477 87 Y HA 0.477 5.032 4.550 0.009 0.000 0.347 87 Y C -0.140 175.651 175.900 -0.182 0.000 0.981 87 Y CA -0.762 57.329 58.100 -0.014 0.000 1.033 87 Y CB 2.159 40.609 38.460 -0.018 0.000 1.245 87 Y HN -0.313 nan 8.280 nan 0.000 0.455 88 I N 4.924 125.458 120.570 -0.060 0.000 2.439 88 I HA 0.364 4.540 4.170 0.010 0.000 0.283 88 I C -1.244 174.746 176.117 -0.212 0.000 1.023 88 I CA -0.462 60.697 61.300 -0.234 0.000 1.100 88 I CB 1.181 39.051 38.000 -0.217 0.000 1.238 88 I HN 0.370 nan 8.210 nan 0.000 0.445 89 L N 6.646 127.653 121.223 -0.360 0.000 2.325 89 L HA 0.577 4.923 4.340 0.010 0.000 0.281 89 L C -0.131 176.647 176.870 -0.154 0.000 1.004 89 L CA -0.633 54.035 54.840 -0.287 0.000 0.823 89 L CB 1.573 43.312 42.059 -0.534 0.000 1.236 89 L HN 0.711 nan 8.230 nan 0.000 0.415 90 C N 1.942 121.194 119.300 -0.079 0.000 2.668 90 C HA 0.616 5.082 4.460 0.010 0.000 0.355 90 C C 1.219 176.190 174.990 -0.031 0.000 1.277 90 C CA -0.793 58.193 59.018 -0.053 0.000 1.787 90 C CB 1.842 29.549 27.740 -0.055 0.000 2.233 90 C HN 0.822 nan 8.230 nan 0.000 0.495 91 M N 1.627 121.207 119.600 -0.034 0.000 2.429 91 M HA 0.224 4.710 4.480 0.010 0.000 0.265 91 M C 0.273 176.557 176.300 -0.026 0.000 1.120 91 M CA 1.093 56.373 55.300 -0.033 0.000 1.173 91 M CB -1.332 31.241 32.600 -0.044 0.000 1.343 91 M HN 1.001 nan 8.290 nan 0.000 0.464 92 D N -1.503 118.882 120.400 -0.024 0.000 2.636 92 D HA 0.242 4.888 4.640 0.010 0.000 0.275 92 D C 0.300 176.593 176.300 -0.012 0.000 1.130 92 D CA -0.545 53.446 54.000 -0.015 0.000 1.031 92 D CB 0.826 41.619 40.800 -0.011 0.000 1.451 92 D HN -0.031 nan 8.370 nan 0.000 0.505 93 E N -0.470 119.727 120.200 -0.006 0.000 2.118 93 E HA -0.184 4.172 4.350 0.010 0.000 0.195 93 E C 1.762 178.361 176.600 -0.003 0.000 0.992 93 E CA 1.761 58.159 56.400 -0.004 0.000 0.804 93 E CB -0.067 29.633 29.700 -0.001 0.000 0.741 93 E HN 0.535 nan 8.360 nan 0.000 0.458 94 S N 0.849 116.548 115.700 -0.001 0.000 2.368 94 S HA -0.178 4.298 4.470 0.010 0.000 0.224 94 S C 1.622 176.216 174.600 -0.011 0.000 1.029 94 S CA 1.415 59.615 58.200 0.000 0.000 0.988 94 S CB -0.504 62.702 63.200 0.009 0.000 0.838 94 S HN 0.255 nan 8.310 nan 0.000 0.462 95 N N 1.436 120.125 118.700 -0.019 0.000 2.120 95 N HA -0.022 4.725 4.740 0.010 0.000 0.188 95 N C 1.737 177.238 175.510 -0.014 0.000 1.024 95 N CA 1.175 54.207 53.050 -0.030 0.000 0.852 95 N CB -0.346 38.116 38.487 -0.040 0.000 1.003 95 N HN 0.247 nan 8.380 nan 0.000 0.424 96 L N 1.695 122.913 121.223 -0.009 0.000 2.046 96 L HA -0.080 4.266 4.340 0.010 0.000 0.208 96 L C 2.184 179.056 176.870 0.004 0.000 1.077 96 L CA 1.519 56.359 54.840 -0.000 0.000 0.747 96 L CB -0.284 41.773 42.059 -0.003 0.000 0.896 96 L HN 0.038 nan 8.230 nan 0.000 0.432 97 R N -0.509 119.991 120.500 -0.001 0.000 2.083 97 R HA -0.168 4.178 4.340 0.010 0.000 0.237 97 R C 1.953 178.252 176.300 -0.002 0.000 1.137 97 R CA 1.691 57.790 56.100 -0.002 0.000 0.951 97 R CB -0.488 29.811 30.300 -0.002 0.000 0.851 97 R HN 0.448 nan 8.270 nan 0.000 0.434 98 D N 0.508 120.907 120.400 -0.002 0.000 2.117 98 D HA -0.118 4.529 4.640 0.010 0.000 0.198 98 D C 1.984 178.298 176.300 0.023 0.000 0.982 98 D CA 1.036 55.035 54.000 -0.001 0.000 0.828 98 D CB -0.093 40.697 40.800 -0.016 0.000 0.967 98 D HN 0.173 nan 8.370 nan 0.000 0.464 99 L N 0.760 122.013 121.223 0.051 0.000 2.093 99 L HA -0.110 4.236 4.340 0.010 0.000 0.208 99 L C 2.067 178.985 176.870 0.080 0.000 1.085 99 L CA 0.689 55.614 54.840 0.142 0.000 0.755 99 L CB -0.289 41.857 42.059 0.145 0.000 0.904 99 L HN -0.038 nan 8.230 nan 0.000 0.435 100 N N 0.025 118.741 118.700 0.027 0.000 2.188 100 N HA -0.183 4.563 4.740 0.010 0.000 0.184 100 N C 1.880 177.350 175.510 -0.067 0.000 1.018 100 N CA 0.974 54.014 53.050 -0.017 0.000 0.858 100 N CB -0.221 38.261 38.487 -0.009 0.000 0.989 100 N HN 0.295 nan 8.380 nan 0.000 0.426 101 R N 1.489 121.958 120.500 -0.052 0.000 2.073 101 R HA -0.044 4.302 4.340 0.010 0.000 0.234 101 R C 1.795 178.023 176.300 -0.120 0.000 1.134 101 R CA 1.358 57.417 56.100 -0.069 0.000 0.952 101 R CB 0.064 30.340 30.300 -0.040 0.000 0.850 101 R HN 0.124 nan 8.270 nan 0.000 0.433 102 K N 0.214 120.536 120.400 -0.131 0.000 2.057 102 K HA -0.124 4.203 4.320 0.010 0.000 0.207 102 K C 2.177 178.440 176.600 -0.563 0.000 1.049 102 K CA 1.856 58.004 56.287 -0.233 0.000 0.931 102 K CB -0.149 32.313 32.500 -0.064 0.000 0.714 102 K HN 0.291 nan 8.250 nan 0.000 0.440 103 S N 1.128 116.406 115.700 -0.704 0.000 2.399 103 S HA -0.205 4.271 4.470 0.010 0.000 0.231 103 S C 1.833 176.205 174.600 -0.380 0.000 1.022 103 S CA 1.382 59.105 58.200 -0.794 0.000 0.983 103 S CB -0.474 62.449 63.200 -0.463 0.000 0.803 103 S HN 0.313 nan 8.310 nan 0.000 0.480 104 N N 0.614 119.169 118.700 -0.242 0.000 2.309 104 N HA -0.102 4.644 4.740 0.010 0.000 0.182 104 N C 1.133 176.558 175.510 -0.140 0.000 1.018 104 N CA 0.993 53.953 53.050 -0.150 0.000 0.876 104 N CB -0.087 38.338 38.487 -0.103 0.000 0.972 104 N HN 0.434 nan 8.380 nan 0.000 0.434 105 Q N 0.457 120.154 119.800 -0.171 0.000 2.403 105 Q HA 0.075 4.421 4.340 0.010 0.000 0.203 105 Q C 0.564 176.491 176.000 -0.122 0.000 0.932 105 Q CA 0.095 55.824 55.803 -0.123 0.000 0.945 105 Q CB 0.240 28.919 28.738 -0.100 0.000 1.045 105 Q HN 0.350 nan 8.270 nan 0.000 0.511 106 V N -1.856 117.956 119.914 -0.170 0.000 2.850 106 V HA 0.500 4.626 4.120 0.010 0.000 0.315 106 V C 0.931 176.976 176.094 -0.082 0.000 1.064 106 V CA -0.847 61.381 62.300 -0.119 0.000 0.979 106 V CB 2.080 33.819 31.823 -0.140 0.000 1.039 106 V HN -0.201 nan 8.190 nan 0.000 0.452 107 K N 1.695 122.070 120.400 -0.042 0.000 2.186 107 K HA 0.178 4.504 4.320 0.010 0.000 0.202 107 K C 0.741 177.330 176.600 -0.019 0.000 1.052 107 K CA 1.385 57.655 56.287 -0.029 0.000 0.965 107 K CB -0.146 32.344 32.500 -0.017 0.000 0.746 107 K HN 0.879 nan 8.250 nan 0.000 0.457 108 T N 0.096 114.649 114.554 -0.002 0.000 2.791 108 T HA 0.309 4.665 4.350 0.010 0.000 0.288 108 T C -1.532 173.195 174.700 0.046 0.000 0.999 108 T CA -0.578 61.532 62.100 0.016 0.000 0.952 108 T CB 1.035 69.916 68.868 0.022 0.000 0.938 108 T HN 0.178 nan 8.240 nan 0.000 0.444 109 C N 5.551 124.874 119.300 0.038 0.000 2.653 109 C HA 0.461 4.927 4.460 0.010 0.000 0.291 109 C C 1.476 176.502 174.990 0.059 0.000 1.064 109 C CA -0.743 58.326 59.018 0.085 0.000 1.469 109 C CB -0.579 27.183 27.740 0.037 0.000 1.861 109 C HN 1.127 nan 8.230 nan 0.000 0.434 110 K N 3.625 124.062 120.400 0.061 0.000 2.167 110 K HA 0.196 4.522 4.320 0.010 0.000 0.203 110 K C 1.021 177.620 176.600 -0.001 0.000 1.052 110 K CA 0.877 57.170 56.287 0.011 0.000 0.956 110 K CB 0.068 32.563 32.500 -0.007 0.000 0.735 110 K HN 0.759 nan 8.250 nan 0.000 0.451 111 A N 2.149 125.002 122.820 0.055 0.000 2.488 111 A HA 0.052 4.378 4.320 0.010 0.000 0.249 111 A C -0.531 177.057 177.584 0.008 0.000 1.083 111 A CA -0.043 52.009 52.037 0.025 0.000 0.768 111 A CB 0.195 19.242 19.000 0.079 0.000 1.017 111 A HN 0.326 nan 8.150 nan 0.000 0.496 112 K N 2.892 123.249 120.400 -0.071 0.000 2.312 112 K HA 0.404 4.731 4.320 0.010 0.000 0.287 112 K C -1.006 175.626 176.600 0.053 0.000 1.062 112 K CA -0.025 56.251 56.287 -0.018 0.000 0.934 112 K CB 0.134 32.602 32.500 -0.055 0.000 1.027 112 K HN 0.642 nan 8.250 nan 0.000 0.478 113 I N 4.701 125.309 120.570 0.062 0.000 2.312 113 I HA 0.213 4.389 4.170 0.010 0.000 0.290 113 I C -0.283 175.863 176.117 0.049 0.000 1.008 113 I CA -0.278 61.056 61.300 0.056 0.000 1.226 113 I CB 1.271 39.320 38.000 0.081 0.000 1.371 113 I HN 0.612 nan 8.210 nan 0.000 0.468 114 E N 5.674 125.898 120.200 0.040 0.000 2.383 114 E HA 0.485 4.842 4.350 0.010 0.000 0.275 114 E C -1.191 175.414 176.600 0.009 0.000 0.918 114 E CA -1.025 55.398 56.400 0.039 0.000 0.764 114 E CB 2.721 32.486 29.700 0.110 0.000 1.252 114 E HN 0.396 nan 8.360 nan 0.000 0.449 115 L N 2.615 123.837 121.223 -0.001 0.000 2.499 115 L HA -0.039 4.307 4.340 0.010 0.000 0.273 115 L C 1.383 178.274 176.870 0.035 0.000 1.195 115 L CA -0.091 54.748 54.840 -0.002 0.000 0.882 115 L CB 0.133 42.184 42.059 -0.014 0.000 1.133 115 L HN 0.566 nan 8.230 nan 0.000 0.483 116 L N 4.014 125.254 121.223 0.028 0.000 2.042 116 L HA -0.083 4.263 4.340 0.010 0.000 0.210 116 L C 2.156 179.103 176.870 0.128 0.000 1.076 116 L CA 2.200 57.081 54.840 0.069 0.000 0.749 116 L CB -0.884 41.189 42.059 0.023 0.000 0.893 116 L HN 0.756 nan 8.230 nan 0.000 0.432 117 G N -1.497 107.332 108.800 0.050 0.000 2.498 117 G HA2 -0.252 3.714 3.960 0.010 0.000 0.219 117 G HA3 -0.252 3.714 3.960 0.010 0.000 0.219 117 G C 1.573 176.481 174.900 0.013 0.000 1.119 117 G CA 0.918 46.036 45.100 0.032 0.000 0.766 117 G HN 0.616 nan 8.290 nan 0.000 0.552 118 S N -0.550 115.133 115.700 -0.028 0.000 2.469 118 S HA -0.085 4.391 4.470 0.010 0.000 0.238 118 S C 1.811 176.264 174.600 -0.244 0.000 0.998 118 S CA 0.722 58.832 58.200 -0.149 0.000 0.957 118 S CB -0.510 62.554 63.200 -0.226 0.000 0.764 118 S HN 0.489 nan 8.310 nan 0.000 0.514 119 Y N 1.235 121.543 120.300 0.013 0.000 2.482 119 Y HA 0.322 4.878 4.550 0.010 0.000 0.270 119 Y C 0.860 176.776 175.900 0.027 0.000 1.152 119 Y CA -0.427 57.697 58.100 0.040 0.000 1.292 119 Y CB -0.003 38.501 38.460 0.073 0.000 1.070 119 Y HN 0.236 nan 8.280 nan 0.000 0.528 120 D N 1.386 121.857 120.400 0.118 0.000 2.382 120 D HA 0.008 4.654 4.640 0.010 0.000 0.259 120 D C -1.824 174.505 176.300 0.047 0.000 1.224 120 D CA -1.896 52.144 54.000 0.068 0.000 0.894 120 D CB 1.321 42.141 40.800 0.032 0.000 1.127 120 D HN 0.055 nan 8.370 nan 0.000 0.487 121 P HA -0.110 nan 4.420 nan 0.000 0.220 121 P C 0.729 178.041 177.300 0.019 0.000 1.148 121 P CA 0.887 64.007 63.100 0.033 0.000 0.803 121 P CB 0.277 31.998 31.700 0.034 0.000 0.782 122 Q N -0.735 119.074 119.800 0.015 0.000 2.365 122 Q HA 0.083 4.430 4.340 0.010 0.000 0.203 122 Q C 0.334 176.337 176.000 0.005 0.000 0.929 122 Q CA 0.258 56.066 55.803 0.009 0.000 0.948 122 Q CB -0.031 28.711 28.738 0.006 0.000 1.043 122 Q HN 0.133 nan 8.270 nan 0.000 0.505 123 K N 0.171 120.574 120.400 0.005 0.000 3.281 123 K HA -0.126 4.200 4.320 0.010 0.000 0.295 123 K C -0.509 176.089 176.600 -0.003 0.000 1.233 123 K CA 0.512 56.798 56.287 -0.002 0.000 0.866 123 K CB -1.695 30.803 32.500 -0.003 0.000 1.265 123 K HN 0.350 nan 8.250 nan 0.000 0.482 124 Q N 0.964 120.763 119.800 -0.002 0.000 2.534 124 Q HA 0.130 4.476 4.340 0.010 0.000 0.223 124 Q C 1.436 177.432 176.000 -0.007 0.000 1.239 124 Q CA -0.017 55.783 55.803 -0.004 0.000 0.936 124 Q CB 0.566 29.301 28.738 -0.005 0.000 1.457 124 Q HN 0.240 nan 8.270 nan 0.000 0.547 125 L N 2.031 123.248 121.223 -0.009 0.000 2.217 125 L HA 0.015 4.361 4.340 0.010 0.000 0.211 125 L C 0.325 177.188 176.870 -0.012 0.000 1.107 125 L CA 1.250 56.083 54.840 -0.013 0.000 0.783 125 L CB 0.422 42.471 42.059 -0.016 0.000 0.919 125 L HN 0.377 nan 8.230 nan 0.000 0.442 126 I N 0.652 121.215 120.570 -0.012 0.000 2.404 126 I HA 0.229 4.405 4.170 0.010 0.000 0.293 126 I C -0.298 175.808 176.117 -0.019 0.000 0.992 126 I CA -0.507 60.785 61.300 -0.014 0.000 1.149 126 I CB 1.440 39.434 38.000 -0.009 0.000 1.315 126 I HN -0.102 nan 8.210 nan 0.000 0.446 127 I N 5.744 126.298 120.570 -0.027 0.000 2.307 127 I HA 0.179 4.355 4.170 0.010 0.000 0.287 127 I C 0.496 176.587 176.117 -0.044 0.000 1.054 127 I CA -0.533 60.743 61.300 -0.041 0.000 1.218 127 I CB 0.639 38.608 38.000 -0.053 0.000 1.398 127 I HN 0.406 nan 8.210 nan 0.000 0.475 128 E N 4.200 124.375 120.200 -0.041 0.000 2.343 128 E HA 0.058 4.414 4.350 0.010 0.000 0.269 128 E C -0.461 176.106 176.600 -0.056 0.000 1.047 128 E CA -0.491 55.890 56.400 -0.031 0.000 0.874 128 E CB 1.127 30.817 29.700 -0.015 0.000 1.033 128 E HN 0.391 nan 8.360 nan 0.000 0.409 129 D N 3.461 123.842 120.400 -0.031 0.000 2.451 129 D HA -0.028 4.618 4.640 0.010 0.000 0.254 129 D C -1.466 174.792 176.300 -0.070 0.000 1.204 129 D CA -1.120 52.856 54.000 -0.040 0.000 0.896 129 D CB 0.659 41.475 40.800 0.027 0.000 1.136 129 D HN 0.116 nan 8.370 nan 0.000 0.499 130 P HA -0.048 nan 4.420 nan 0.000 0.255 130 P C 1.141 178.326 177.300 -0.192 0.000 1.248 130 P CA -0.003 62.896 63.100 -0.335 0.000 0.807 130 P CB 0.016 31.174 31.700 -0.903 0.000 1.150 131 Y N 0.966 121.131 120.300 -0.225 0.000 2.165 131 Y HA -0.228 4.326 4.550 0.007 0.000 0.286 131 Y C 1.310 177.085 175.900 -0.208 0.000 1.155 131 Y CA 1.773 59.750 58.100 -0.205 0.000 1.164 131 Y CB -0.675 37.558 38.460 -0.378 0.000 0.978 131 Y HN -0.152 nan 8.280 nan 0.000 0.513 132 Y N -0.008 120.329 120.300 0.060 0.000 2.461 132 Y HA 0.290 4.843 4.550 0.005 0.000 0.277 132 Y C 1.397 177.301 175.900 0.007 0.000 1.182 132 Y CA -0.182 57.912 58.100 -0.009 0.000 1.276 132 Y CB -0.483 38.018 38.460 0.068 0.000 1.087 132 Y HN 0.059 nan 8.280 nan 0.000 0.519 133 G N 0.263 109.141 108.800 0.131 0.000 2.695 133 G HA2 0.340 4.306 3.960 0.010 0.000 0.213 133 G HA3 0.340 4.306 3.960 0.010 0.000 0.213 133 G C -0.318 174.674 174.900 0.153 0.000 1.406 133 G CA -0.604 44.572 45.100 0.126 0.000 1.049 133 G HN 0.284 nan 8.290 nan 0.000 0.573 134 N N -2.003 116.794 118.700 0.162 0.000 3.002 134 N HA 0.248 4.994 4.740 0.010 0.000 0.331 134 N C 0.161 175.805 175.510 0.222 0.000 1.384 134 N CA -0.625 52.511 53.050 0.144 0.000 0.780 134 N CB 0.450 38.982 38.487 0.075 0.000 1.492 134 N HN 0.191 nan 8.380 nan 0.000 0.608 135 D N -0.574 119.890 120.400 0.108 0.000 2.182 135 D HA -0.160 4.486 4.640 0.010 0.000 0.201 135 D C 1.559 177.959 176.300 0.167 0.000 0.986 135 D CA 1.817 55.874 54.000 0.095 0.000 0.847 135 D CB -0.374 40.420 40.800 -0.010 0.000 0.942 135 D HN 0.652 nan 8.370 nan 0.000 0.467 136 S N 0.252 116.028 115.700 0.126 0.000 2.423 136 S HA -0.134 4.343 4.470 0.010 0.000 0.231 136 S C 1.494 176.170 174.600 0.126 0.000 1.014 136 S CA 0.858 59.124 58.200 0.110 0.000 0.965 136 S CB 0.022 63.265 63.200 0.071 0.000 0.785 136 S HN 0.049 nan 8.310 nan 0.000 0.495 137 D N 0.751 121.238 120.400 0.146 0.000 2.149 137 D HA 0.030 4.676 4.640 0.010 0.000 0.201 137 D C 1.468 177.796 176.300 0.047 0.000 0.972 137 D CA 0.920 54.963 54.000 0.071 0.000 0.835 137 D CB -0.360 40.458 40.800 0.030 0.000 0.966 137 D HN 0.456 nan 8.370 nan 0.000 0.476 138 F N 1.250 121.225 119.950 0.042 0.000 2.146 138 F HA -0.097 4.440 4.527 0.016 0.000 0.298 138 F C 2.485 178.340 175.800 0.093 0.000 1.096 138 F CA 0.789 58.823 58.000 0.057 0.000 1.275 138 F CB -0.350 38.677 39.000 0.045 0.000 1.008 138 F HN -0.126 nan 8.300 nan 0.000 0.480 139 E N 0.246 120.608 120.200 0.270 0.000 2.058 139 E HA -0.171 4.185 4.350 0.010 0.000 0.194 139 E C 2.084 178.794 176.600 0.183 0.000 0.997 139 E CA 2.169 58.706 56.400 0.227 0.000 0.801 139 E CB -0.648 29.157 29.700 0.175 0.000 0.746 139 E HN 0.237 nan 8.360 nan 0.000 0.450 140 T N -0.083 114.539 114.554 0.114 0.000 2.720 140 T HA -0.153 4.203 4.350 0.010 0.000 0.268 140 T C 1.882 176.601 174.700 0.032 0.000 1.037 140 T CA 1.535 63.672 62.100 0.062 0.000 1.144 140 T CB -0.421 68.467 68.868 0.034 0.000 0.864 140 T HN 0.027 nan 8.240 nan 0.000 0.444 141 V N 0.420 120.344 119.914 0.017 0.000 2.343 141 V HA -0.180 3.947 4.120 0.010 0.000 0.247 141 V C 1.984 178.065 176.094 -0.022 0.000 1.051 141 V CA 1.697 63.978 62.300 -0.031 0.000 1.036 141 V CB -0.736 31.037 31.823 -0.084 0.000 0.654 141 V HN 0.523 nan 8.190 nan 0.000 0.451 142 Y N 0.970 121.241 120.300 -0.048 0.000 2.097 142 Y HA -0.281 4.275 4.550 0.010 0.000 0.282 142 Y C 2.732 178.552 175.900 -0.133 0.000 1.152 142 Y CA 2.044 60.087 58.100 -0.096 0.000 1.136 142 Y CB -0.191 38.211 38.460 -0.097 0.000 0.975 142 Y HN 0.205 nan 8.280 nan 0.000 0.498 143 Q N 0.329 120.098 119.800 -0.051 0.000 2.119 143 Q HA -0.205 4.142 4.340 0.010 0.000 0.201 143 Q C 2.219 178.131 176.000 -0.148 0.000 0.972 143 Q CA 1.793 57.534 55.803 -0.104 0.000 0.847 143 Q CB -0.456 28.299 28.738 0.029 0.000 0.903 143 Q HN 0.693 nan 8.270 nan 0.000 0.433 144 Q N -0.383 119.354 119.800 -0.106 0.000 2.061 144 Q HA -0.151 4.196 4.340 0.010 0.000 0.204 144 Q C 2.386 178.299 176.000 -0.146 0.000 0.984 144 Q CA 1.549 57.294 55.803 -0.097 0.000 0.846 144 Q CB -0.189 28.508 28.738 -0.068 0.000 0.902 144 Q HN 0.389 nan 8.270 nan 0.000 0.421 145 C N -0.177 118.989 119.300 -0.223 0.000 2.413 145 C HA -0.101 4.365 4.460 0.010 0.000 0.276 145 C C 2.724 177.540 174.990 -0.291 0.000 1.248 145 C CA 0.394 59.250 59.018 -0.270 0.000 1.742 145 C CB -0.855 26.676 27.740 -0.348 0.000 2.017 145 C HN 0.346 nan 8.230 nan 0.000 0.481 146 V N 1.003 120.676 119.914 -0.402 0.000 2.287 146 V HA -0.247 3.880 4.120 0.010 0.000 0.248 146 V C 2.614 178.611 176.094 -0.161 0.000 1.053 146 V CA 1.964 64.064 62.300 -0.332 0.000 1.027 146 V CB -0.643 30.937 31.823 -0.404 0.000 0.646 146 V HN 0.516 nan 8.190 nan 0.000 0.447 147 R N -0.949 119.477 120.500 -0.123 0.000 2.081 147 R HA -0.166 4.180 4.340 0.010 0.000 0.235 147 R C 2.332 178.628 176.300 -0.006 0.000 1.131 147 R CA 1.847 57.917 56.100 -0.050 0.000 0.960 147 R CB -0.800 29.481 30.300 -0.031 0.000 0.856 147 R HN 0.471 nan 8.270 nan 0.000 0.436 148 C N -0.335 118.960 119.300 -0.009 0.000 2.466 148 C HA -0.052 4.414 4.460 0.010 0.000 0.278 148 C C 2.968 177.996 174.990 0.063 0.000 1.288 148 C CA 0.024 59.078 59.018 0.060 0.000 1.722 148 C CB -0.675 27.086 27.740 0.036 0.000 2.017 148 C HN 0.615 nan 8.230 nan 0.000 0.488 149 C N 0.365 119.680 119.300 0.025 0.000 2.429 149 C HA -0.099 4.367 4.460 0.010 0.000 0.277 149 C C 2.876 177.955 174.990 0.149 0.000 1.262 149 C CA 0.914 60.016 59.018 0.139 0.000 1.733 149 C CB -1.334 26.475 27.740 0.115 0.000 2.010 149 C HN 0.586 nan 8.230 nan 0.000 0.483 150 R N 0.873 121.394 120.500 0.035 0.000 2.073 150 R HA -0.116 4.230 4.340 0.010 0.000 0.234 150 R C 2.412 178.729 176.300 0.027 0.000 1.134 150 R CA 1.715 57.816 56.100 0.001 0.000 0.952 150 R CB -0.527 29.759 30.300 -0.025 0.000 0.850 150 R HN 0.542 nan 8.270 nan 0.000 0.433 151 A N 0.692 123.552 122.820 0.067 0.000 1.933 151 A HA -0.191 4.135 4.320 0.010 0.000 0.218 151 A C 1.949 179.593 177.584 0.101 0.000 1.175 151 A CA 1.120 53.222 52.037 0.109 0.000 0.628 151 A CB -0.627 18.477 19.000 0.174 0.000 0.814 151 A HN 0.410 nan 8.150 nan 0.000 0.444 152 F N 0.389 120.227 119.950 -0.188 0.000 2.134 152 F HA -0.136 4.398 4.527 0.013 0.000 0.299 152 F C 1.737 177.396 175.800 -0.235 0.000 1.097 152 F CA 1.623 59.280 58.000 -0.572 0.000 1.264 152 F CB -0.389 38.075 39.000 -0.894 0.000 1.001 152 F HN 0.198 nan 8.300 nan 0.000 0.479 153 L N 0.768 121.839 121.223 -0.253 0.000 2.046 153 L HA -0.129 4.217 4.340 0.010 0.000 0.208 153 L C 2.057 178.840 176.870 -0.145 0.000 1.077 153 L CA 1.873 56.560 54.840 -0.256 0.000 0.747 153 L CB -0.928 41.038 42.059 -0.154 0.000 0.896 153 L HN 0.058 nan 8.230 nan 0.000 0.432 154 E N -0.392 119.764 120.200 -0.074 0.000 2.427 154 E HA -0.100 4.256 4.350 0.010 0.000 0.196 154 E C 1.904 178.527 176.600 0.038 0.000 1.028 154 E CA 0.593 56.989 56.400 -0.007 0.000 0.864 154 E CB 0.070 29.777 29.700 0.011 0.000 0.813 154 E HN 0.552 nan 8.360 nan 0.000 0.514 155 K N 0.010 120.427 120.400 0.029 0.000 2.348 155 K HA 0.230 4.557 4.320 0.010 0.000 0.194 155 K C 0.557 177.263 176.600 0.178 0.000 1.052 155 K CA 0.160 56.538 56.287 0.151 0.000 1.004 155 K CB 0.803 33.448 32.500 0.241 0.000 0.873 155 K HN -0.090 nan 8.250 nan 0.000 0.523 156 A N 2.799 125.574 122.820 -0.076 0.000 2.309 156 A HA 0.266 4.592 4.320 0.010 0.000 0.290 156 A C -0.515 177.186 177.584 0.196 0.000 1.206 156 A CA -0.374 51.590 52.037 -0.121 0.000 0.850 156 A CB -0.070 18.503 19.000 -0.711 0.000 1.118 156 A HN 0.292 nan 8.150 nan 0.000 0.523 157 H N 0.000 119.133 119.070 0.105 0.000 2.539 157 H HA 0.000 4.562 4.556 0.011 0.000 0.296 157 H CA 0.000 56.087 56.048 0.065 0.000 1.023 157 H CB 0.000 29.785 29.762 0.038 0.000 1.292 157 H HN 0.000 nan 8.280 nan 0.000 0.496