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 1qzh_1_C DATA FIRST_RESID 5 DATA SEQUENCE VIDSLQLNEL LNAGEYKIGE LTFQSIRSSQ ELQKKNTIVN LFGIVKDFTP DATA SEQUENCE SRQSLHGTKD WVTTVYLWDP TCDTSSIGLQ IHLFSKQGND LPVIKQVGQP DATA SEQUENCE LLLHQITLRS YRDRTQGLSK DQFRYALWPD FSSNSKDTLC PQPMPRLMKT DATA SEQUENCE GDKEEQFALL LNKIWDEQTN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.089 176.094 -0.009 0.000 1.182 5 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 5 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 6 I N -1.142 119.423 120.570 -0.009 0.000 2.460 6 I HA 0.934 5.105 4.170 0.001 0.000 0.298 6 I C 0.019 176.113 176.117 -0.039 0.000 0.989 6 I CA -0.699 60.593 61.300 -0.012 0.000 1.173 6 I CB 1.715 39.723 38.000 0.013 0.000 1.338 6 I HN 0.380 nan 8.210 nan 0.000 0.456 7 D N 3.325 123.700 120.400 -0.042 0.000 2.539 7 D HA 0.149 4.790 4.640 0.001 0.000 0.280 7 D C 1.101 177.357 176.300 -0.074 0.000 1.208 7 D CA -0.246 53.719 54.000 -0.059 0.000 1.088 7 D CB 0.593 41.365 40.800 -0.046 0.000 1.149 7 D HN 0.633 nan 8.370 nan 0.000 0.596 8 S N -1.220 114.436 115.700 -0.075 0.000 2.474 8 S HA -0.135 4.336 4.470 0.001 0.000 0.235 8 S C 1.689 176.248 174.600 -0.067 0.000 0.997 8 S CA 0.364 58.515 58.200 -0.081 0.000 0.949 8 S CB -0.429 62.732 63.200 -0.066 0.000 0.766 8 S HN 0.428 nan 8.310 nan 0.000 0.517 9 L N 1.039 122.231 121.223 -0.052 0.000 2.202 9 L HA 0.276 4.617 4.340 0.001 0.000 0.205 9 L C 2.474 179.318 176.870 -0.043 0.000 1.083 9 L CA 1.382 56.197 54.840 -0.042 0.000 0.790 9 L CB -0.724 41.317 42.059 -0.031 0.000 0.942 9 L HN 0.223 nan 8.230 nan 0.000 0.452 10 Q N -0.577 119.198 119.800 -0.040 0.000 2.167 10 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 10 Q C 2.256 178.229 176.000 -0.045 0.000 0.970 10 Q CA 1.700 57.485 55.803 -0.031 0.000 0.855 10 Q CB -0.207 28.521 28.738 -0.017 0.000 0.911 10 Q HN 0.566 nan 8.270 nan 0.000 0.438 11 L N 1.028 122.211 121.223 -0.068 0.000 1.989 11 L HA -0.252 4.089 4.340 0.001 0.000 0.211 11 L C 1.835 178.629 176.870 -0.127 0.000 1.071 11 L CA 1.342 56.120 54.840 -0.104 0.000 0.749 11 L CB -0.236 41.705 42.059 -0.197 0.000 0.890 11 L HN 0.256 nan 8.230 nan 0.000 0.431 12 N N -0.046 118.592 118.700 -0.104 0.000 2.120 12 N HA -0.211 4.530 4.740 0.001 0.000 0.188 12 N C 1.589 177.055 175.510 -0.073 0.000 1.024 12 N CA 1.681 54.677 53.050 -0.090 0.000 0.852 12 N CB -0.256 38.193 38.487 -0.063 0.000 1.003 12 N HN 0.540 nan 8.380 nan 0.000 0.424 13 E N 1.244 121.410 120.200 -0.056 0.000 2.021 13 E HA -0.173 4.178 4.350 0.001 0.000 0.200 13 E C 2.220 178.796 176.600 -0.040 0.000 1.015 13 E CA 1.007 57.385 56.400 -0.036 0.000 0.824 13 E CB -0.314 29.372 29.700 -0.023 0.000 0.762 13 E HN 0.261 nan 8.360 nan 0.000 0.454 14 L N 0.814 121.998 121.223 -0.065 0.000 1.944 14 L HA -0.276 4.065 4.340 0.001 0.000 0.218 14 L C 2.726 179.532 176.870 -0.107 0.000 1.075 14 L CA 1.315 56.106 54.840 -0.082 0.000 0.767 14 L CB -0.864 41.079 42.059 -0.194 0.000 0.890 14 L HN 0.196 nan 8.230 nan 0.000 0.434 15 L N 0.009 121.085 121.223 -0.245 0.000 2.034 15 L HA -0.278 4.062 4.340 0.001 0.000 0.217 15 L C 1.913 178.767 176.870 -0.027 0.000 1.077 15 L CA 1.338 56.081 54.840 -0.162 0.000 0.769 15 L CB -0.801 41.146 42.059 -0.185 0.000 0.890 15 L HN 0.452 nan 8.230 nan 0.000 0.435 16 N N 0.149 118.828 118.700 -0.036 0.000 2.617 16 N HA -0.042 4.699 4.740 0.001 0.000 0.198 16 N C 1.063 176.584 175.510 0.018 0.000 1.317 16 N CA 0.934 53.979 53.050 -0.009 0.000 0.892 16 N CB 0.192 38.669 38.487 -0.017 0.000 1.041 16 N HN 0.354 nan 8.380 nan 0.000 0.450 17 A N -1.000 121.846 122.820 0.042 0.000 2.382 17 A HA 0.551 4.872 4.320 0.001 0.000 0.228 17 A C 1.566 179.201 177.584 0.085 0.000 1.217 17 A CA 0.663 52.737 52.037 0.061 0.000 0.923 17 A CB 0.364 19.406 19.000 0.070 0.000 0.979 17 A HN 0.292 nan 8.150 nan 0.000 0.515 18 G N -0.056 108.809 108.800 0.110 0.000 5.005 18 G HA2 -0.231 3.730 3.960 0.001 0.000 0.251 18 G HA3 -0.231 3.730 3.960 0.001 0.000 0.251 18 G C 0.107 175.120 174.900 0.187 0.000 1.536 18 G CA 0.198 45.370 45.100 0.120 0.000 1.060 18 G HN 0.542 nan 8.290 nan 0.000 0.683 19 E N 0.415 120.707 120.200 0.154 0.000 2.248 19 E HA 0.649 5.000 4.350 0.001 0.000 0.272 19 E C -0.623 176.118 176.600 0.236 0.000 1.008 19 E CA -0.334 56.143 56.400 0.129 0.000 0.856 19 E CB 1.576 31.302 29.700 0.043 0.000 1.120 19 E HN 0.822 nan 8.360 nan 0.000 0.397 20 Y N -2.761 117.588 120.300 0.082 0.000 2.641 20 Y HA 0.634 5.185 4.550 0.001 0.000 0.333 20 Y C -1.090 174.875 175.900 0.109 0.000 1.174 20 Y CA -1.279 56.861 58.100 0.067 0.000 1.057 20 Y CB 0.270 38.755 38.460 0.040 0.000 1.322 20 Y HN 0.390 nan 8.280 nan 0.000 0.457 21 K N 2.028 122.531 120.400 0.172 0.000 2.259 21 K HA 0.926 5.247 4.320 0.001 0.000 0.249 21 K C -1.642 175.061 176.600 0.172 0.000 0.942 21 K CA -0.627 55.733 56.287 0.121 0.000 0.816 21 K CB 1.893 34.434 32.500 0.068 0.000 1.155 21 K HN 0.833 nan 8.250 nan 0.000 0.428 22 I N 1.624 122.317 120.570 0.206 0.000 2.610 22 I HA 0.532 4.703 4.170 0.001 0.000 0.289 22 I C 0.884 177.118 176.117 0.195 0.000 1.163 22 I CA -0.228 61.154 61.300 0.135 0.000 1.044 22 I CB 1.901 39.879 38.000 -0.038 0.000 1.251 22 I HN 1.157 nan 8.210 nan 0.000 0.424 23 G N 5.582 114.456 108.800 0.123 0.000 2.574 23 G HA2 -0.284 3.677 3.960 0.001 0.000 0.286 23 G HA3 -0.284 3.677 3.960 0.001 0.000 0.286 23 G C 0.170 175.116 174.900 0.077 0.000 1.212 23 G CA 0.337 45.501 45.100 0.107 0.000 0.979 23 G HN 0.652 nan 8.290 nan 0.000 0.557 24 E N 0.476 120.707 120.200 0.052 0.000 2.437 24 E HA 0.538 4.889 4.350 0.001 0.000 0.195 24 E C 0.425 177.008 176.600 -0.029 0.000 1.029 24 E CA 0.063 56.468 56.400 0.009 0.000 0.948 24 E CB 0.260 29.955 29.700 -0.009 0.000 1.082 24 E HN 0.467 nan 8.360 nan 0.000 0.456 25 L N -0.176 121.034 121.223 -0.022 0.000 2.370 25 L HA 0.514 4.855 4.340 0.001 0.000 0.266 25 L C -0.152 176.550 176.870 -0.279 0.000 1.002 25 L CA -0.873 53.850 54.840 -0.194 0.000 0.818 25 L CB 2.331 44.182 42.059 -0.346 0.000 1.325 25 L HN -0.171 nan 8.230 nan 0.000 0.418 26 T N 1.587 115.904 114.554 -0.395 0.000 2.799 26 T HA 0.605 4.955 4.350 0.001 0.000 0.286 26 T C -0.671 173.645 174.700 -0.641 0.000 0.973 26 T CA -0.148 61.744 62.100 -0.347 0.000 1.035 26 T CB 0.533 69.286 68.868 -0.192 0.000 0.932 26 T HN 0.093 nan 8.240 nan 0.000 0.469 27 F N 1.451 121.112 119.950 -0.481 0.000 2.538 27 F HA 0.591 5.119 4.527 0.001 0.000 0.325 27 F C 0.391 175.911 175.800 -0.466 0.000 1.066 27 F CA -1.162 56.517 58.000 -0.534 0.000 0.946 27 F CB 1.811 40.326 39.000 -0.808 0.000 1.199 27 F HN 0.274 nan 8.300 nan 0.000 0.473 28 Q N 1.174 120.984 119.800 0.017 0.000 2.322 28 Q HA 0.397 4.738 4.340 0.001 0.000 0.265 28 Q C -0.513 175.628 176.000 0.235 0.000 0.985 28 Q CA -0.696 55.163 55.803 0.095 0.000 0.849 28 Q CB 1.646 30.421 28.738 0.062 0.000 1.274 28 Q HN 0.691 nan 8.270 nan 0.000 0.449 29 S N 3.867 119.745 115.700 0.297 0.000 2.579 29 S HA 0.106 4.576 4.470 0.001 0.000 0.275 29 S C 1.295 175.982 174.600 0.146 0.000 1.345 29 S CA -0.637 57.729 58.200 0.277 0.000 1.031 29 S CB 0.441 63.754 63.200 0.188 0.000 0.892 29 S HN 0.654 nan 8.310 nan 0.000 0.529 30 I N 1.114 121.740 120.570 0.093 0.000 2.151 30 I HA -0.147 4.023 4.170 0.001 0.000 0.243 30 I C 2.740 178.877 176.117 0.033 0.000 1.080 30 I CA 1.576 62.907 61.300 0.050 0.000 1.339 30 I CB -1.476 36.517 38.000 -0.012 0.000 1.039 30 I HN 0.755 nan 8.210 nan 0.000 0.409 31 R N 1.901 122.406 120.500 0.008 0.000 2.094 31 R HA -0.177 4.164 4.340 0.001 0.000 0.239 31 R C 2.563 178.882 176.300 0.032 0.000 1.137 31 R CA 2.382 58.489 56.100 0.012 0.000 0.943 31 R CB -0.870 29.428 30.300 -0.005 0.000 0.850 31 R HN 0.524 nan 8.270 nan 0.000 0.433 32 S N -1.141 114.586 115.700 0.046 0.000 2.474 32 S HA -0.026 4.445 4.470 0.001 0.000 0.235 32 S C 1.979 176.607 174.600 0.046 0.000 0.997 32 S CA 1.114 59.343 58.200 0.048 0.000 0.949 32 S CB -0.131 63.106 63.200 0.062 0.000 0.766 32 S HN 0.261 nan 8.310 nan 0.000 0.517 33 S N 2.097 117.828 115.700 0.051 0.000 2.371 33 S HA -0.016 4.455 4.470 0.001 0.000 0.224 33 S C 1.848 176.470 174.600 0.037 0.000 1.029 33 S CA 0.838 59.065 58.200 0.045 0.000 0.978 33 S CB -0.361 62.871 63.200 0.053 0.000 0.833 33 S HN 0.644 nan 8.310 nan 0.000 0.466 34 Q N 0.956 120.779 119.800 0.039 0.000 2.515 34 Q HA 0.010 4.350 4.340 0.001 0.000 0.214 34 Q C -0.143 175.877 176.000 0.034 0.000 0.971 34 Q CA 0.352 56.178 55.803 0.038 0.000 0.952 34 Q CB -0.257 28.507 28.738 0.043 0.000 0.999 34 Q HN 0.608 nan 8.270 nan 0.000 0.524 35 E N 1.495 121.713 120.200 0.031 0.000 2.860 35 E HA 0.030 4.380 4.350 0.001 0.000 0.318 35 E C -0.497 176.117 176.600 0.024 0.000 1.481 35 E CA -0.213 56.203 56.400 0.027 0.000 1.613 35 E CB -0.552 29.164 29.700 0.026 0.000 1.279 35 E HN 0.325 nan 8.360 nan 0.000 0.489 36 L N 2.507 123.745 121.223 0.026 0.000 3.732 36 L HA -0.258 4.083 4.340 0.001 0.000 0.403 36 L C 0.238 177.120 176.870 0.021 0.000 0.868 36 L CA 0.792 55.647 54.840 0.024 0.000 0.876 36 L CB -0.602 41.471 42.059 0.022 0.000 1.435 36 L HN 0.300 nan 8.230 nan 0.000 0.688 37 Q N 3.247 123.059 119.800 0.021 0.000 2.333 37 Q HA 0.130 4.471 4.340 0.001 0.000 0.265 37 Q C 0.821 176.832 176.000 0.018 0.000 0.989 37 Q CA -0.354 55.459 55.803 0.017 0.000 0.842 37 Q CB 1.983 30.730 28.738 0.015 0.000 1.262 37 Q HN 0.407 nan 8.270 nan 0.000 0.451 38 K N 2.732 123.141 120.400 0.015 0.000 2.063 38 K HA -0.082 4.239 4.320 0.001 0.000 0.208 38 K C -0.103 176.505 176.600 0.014 0.000 1.048 38 K CA 1.213 57.509 56.287 0.015 0.000 0.928 38 K CB 0.334 32.841 32.500 0.012 0.000 0.713 38 K HN 0.340 nan 8.250 nan 0.000 0.442 39 K N 2.338 122.744 120.400 0.010 0.000 2.379 39 K HA 0.062 4.383 4.320 0.001 0.000 0.284 39 K C -0.703 175.902 176.600 0.007 0.000 1.044 39 K CA -0.069 56.223 56.287 0.008 0.000 0.974 39 K CB 0.566 33.069 32.500 0.005 0.000 0.962 39 K HN 0.276 nan 8.250 nan 0.000 0.474 40 N N 3.069 121.772 118.700 0.006 0.000 2.406 40 N HA -0.002 4.739 4.740 0.001 0.000 0.269 40 N C -0.368 175.141 175.510 -0.002 0.000 1.210 40 N CA -0.037 53.016 53.050 0.005 0.000 0.966 40 N CB 0.459 38.948 38.487 0.004 0.000 1.293 40 N HN 0.501 nan 8.380 nan 0.000 0.491 41 T N -0.394 114.158 114.554 -0.003 0.000 2.928 41 T HA 0.496 4.847 4.350 0.001 0.000 0.284 41 T C 0.349 175.038 174.700 -0.019 0.000 1.008 41 T CA -0.748 61.346 62.100 -0.011 0.000 1.057 41 T CB 1.496 70.359 68.868 -0.009 0.000 1.018 41 T HN 0.180 nan 8.240 nan 0.000 0.493 42 I N 2.648 123.199 120.570 -0.031 0.000 2.312 42 I HA 0.473 4.644 4.170 0.001 0.000 0.290 42 I C 0.258 176.339 176.117 -0.061 0.000 1.008 42 I CA -0.980 60.292 61.300 -0.047 0.000 1.226 42 I CB 1.223 39.187 38.000 -0.060 0.000 1.371 42 I HN 0.623 nan 8.210 nan 0.000 0.468 43 V N 3.602 123.481 119.914 -0.058 0.000 3.158 43 V HA 0.659 4.780 4.120 0.001 0.000 0.315 43 V C -0.667 175.383 176.094 -0.074 0.000 1.148 43 V CA -0.855 61.406 62.300 -0.065 0.000 1.042 43 V CB 2.224 34.031 31.823 -0.026 0.000 1.101 43 V HN 0.619 nan 8.190 nan 0.000 0.448 44 N N 1.087 119.727 118.700 -0.101 0.000 2.361 44 N HA 0.769 5.509 4.740 0.001 0.000 0.302 44 N C -1.099 174.501 175.510 0.149 0.000 1.074 44 N CA -0.304 52.698 53.050 -0.081 0.000 0.850 44 N CB 2.133 40.339 38.487 -0.468 0.000 1.228 44 N HN 0.706 nan 8.380 nan 0.000 0.491 45 L N 0.586 122.009 121.223 0.334 0.000 2.309 45 L HA 0.649 4.990 4.340 0.001 0.000 0.261 45 L C -0.978 176.231 176.870 0.566 0.000 1.021 45 L CA -0.892 54.210 54.840 0.436 0.000 0.823 45 L CB 2.325 44.530 42.059 0.244 0.000 1.366 45 L HN 0.438 nan 8.230 nan 0.000 0.423 46 F N 0.124 120.257 119.950 0.305 0.000 2.722 46 F HA 0.641 5.168 4.527 0.001 0.000 0.336 46 F C -0.201 175.736 175.800 0.229 0.000 1.216 46 F CA -0.352 57.772 58.000 0.207 0.000 1.065 46 F CB 1.994 40.932 39.000 -0.104 0.000 1.325 46 F HN 0.537 nan 8.300 nan 0.000 0.524 47 G N 4.965 114.131 108.800 0.611 0.000 2.554 47 G HA2 0.447 4.407 3.960 0.001 0.000 0.306 47 G HA3 0.447 4.407 3.960 0.001 0.000 0.306 47 G C -2.125 172.948 174.900 0.289 0.000 1.320 47 G CA -0.790 44.511 45.100 0.335 0.000 0.800 47 G HN 0.317 nan 8.290 nan 0.000 0.481 48 I N 1.133 121.839 120.570 0.227 0.000 2.392 48 I HA 0.310 4.481 4.170 0.001 0.000 0.295 48 I C 0.488 176.608 176.117 0.004 0.000 0.985 48 I CA -0.756 60.571 61.300 0.044 0.000 1.221 48 I CB 1.459 39.371 38.000 -0.147 0.000 1.366 48 I HN 0.114 nan 8.210 nan 0.000 0.467 49 V N 7.415 127.284 119.914 -0.077 0.000 2.400 49 V HA -0.031 4.090 4.120 0.001 0.000 0.263 49 V C 1.471 177.539 176.094 -0.044 0.000 1.026 49 V CA 0.078 62.372 62.300 -0.011 0.000 1.077 49 V CB 0.289 32.083 31.823 -0.048 0.000 1.054 49 V HN 0.721 nan 8.190 nan 0.000 0.477 50 K N 3.477 123.931 120.400 0.090 0.000 2.155 50 K HA -0.001 4.320 4.320 0.001 0.000 0.203 50 K C 0.457 177.147 176.600 0.151 0.000 1.052 50 K CA 1.194 57.549 56.287 0.114 0.000 0.948 50 K CB 0.133 32.768 32.500 0.225 0.000 0.728 50 K HN 0.790 nan 8.250 nan 0.000 0.448 51 D N -2.090 118.455 120.400 0.241 0.000 2.685 51 D HA 0.275 4.916 4.640 0.001 0.000 0.236 51 D C -1.561 175.001 176.300 0.436 0.000 1.233 51 D CA -0.644 53.487 54.000 0.220 0.000 0.760 51 D CB 0.724 41.500 40.800 -0.041 0.000 1.410 51 D HN -0.056 nan 8.370 nan 0.000 0.439 52 F N -1.318 118.715 119.950 0.138 0.000 2.686 52 F HA 0.766 5.293 4.527 0.001 0.000 0.311 52 F C -1.294 174.572 175.800 0.110 0.000 1.128 52 F CA -0.772 57.314 58.000 0.144 0.000 0.946 52 F CB 1.733 40.772 39.000 0.065 0.000 1.336 52 F HN 0.099 nan 8.300 nan 0.000 0.457 53 T N 2.352 117.012 114.554 0.177 0.000 2.807 53 T HA 0.524 4.875 4.350 0.001 0.000 0.279 53 T C -2.831 171.985 174.700 0.193 0.000 0.993 53 T CA -1.377 60.767 62.100 0.074 0.000 0.970 53 T CB 1.797 70.723 68.868 0.095 0.000 0.950 53 T HN 0.339 nan 8.240 nan 0.000 0.441 54 P HA 0.164 nan 4.420 nan 0.000 0.270 54 P C -0.445 176.947 177.300 0.152 0.000 1.223 54 P CA -0.352 62.864 63.100 0.194 0.000 0.785 54 P CB 0.342 32.128 31.700 0.144 0.000 0.923 55 S N 2.691 118.478 115.700 0.145 0.000 2.544 55 S HA 0.142 4.613 4.470 0.001 0.000 0.290 55 S C 0.367 175.151 174.600 0.306 0.000 1.276 55 S CA -0.081 58.232 58.200 0.190 0.000 1.075 55 S CB -0.451 62.815 63.200 0.110 0.000 0.849 55 S HN 0.404 nan 8.310 nan 0.000 0.494 56 R N 2.441 123.151 120.500 0.349 0.000 2.651 56 R HA 0.415 4.756 4.340 0.001 0.000 0.278 56 R C -1.240 175.096 176.300 0.059 0.000 1.010 56 R CA -0.957 55.312 56.100 0.281 0.000 0.896 56 R CB 1.196 31.562 30.300 0.110 0.000 1.211 56 R HN 0.607 nan 8.270 nan 0.000 0.456 57 Q N 1.619 121.139 119.800 -0.468 0.000 2.293 57 Q HA 0.234 4.574 4.340 0.001 0.000 0.251 57 Q C -0.724 175.042 176.000 -0.391 0.000 0.930 57 Q CA -0.289 54.943 55.803 -0.952 0.000 0.893 57 Q CB 1.181 29.021 28.738 -1.496 0.000 1.215 57 Q HN 0.692 nan 8.270 nan 0.000 0.425 58 S N 3.753 119.290 115.700 -0.272 0.000 2.576 58 S HA 0.111 4.582 4.470 0.001 0.000 0.276 58 S C 0.930 175.461 174.600 -0.116 0.000 1.339 58 S CA -0.395 57.745 58.200 -0.101 0.000 1.039 58 S CB 0.556 63.754 63.200 -0.004 0.000 0.902 58 S HN 0.667 nan 8.310 nan 0.000 0.516 59 L N 1.199 122.412 121.223 -0.017 0.000 2.509 59 L HA 0.174 4.515 4.340 0.001 0.000 0.222 59 L C 0.230 176.904 176.870 -0.326 0.000 1.123 59 L CA 0.680 55.448 54.840 -0.119 0.000 0.856 59 L CB -0.292 41.745 42.059 -0.038 0.000 0.985 59 L HN 0.633 nan 8.230 nan 0.000 0.456 60 H N -1.715 117.313 119.070 -0.071 0.000 3.043 60 H HA 0.668 5.225 4.556 0.001 0.000 0.302 60 H C 0.680 175.966 175.328 -0.069 0.000 1.506 60 H CA -0.239 55.772 56.048 -0.061 0.000 1.282 60 H CB 0.107 29.840 29.762 -0.049 0.000 1.914 60 H HN -0.010 nan 8.280 nan 0.000 0.625 61 G N -0.380 108.471 108.800 0.084 0.000 2.574 61 G HA2 -0.357 3.604 3.960 0.001 0.000 0.282 61 G HA3 -0.357 3.604 3.960 0.001 0.000 0.282 61 G C 1.119 175.998 174.900 -0.035 0.000 1.257 61 G CA 0.975 46.074 45.100 -0.002 0.000 0.956 61 G HN 1.170 nan 8.290 nan 0.000 0.560 62 T N -1.278 113.239 114.554 -0.061 0.000 3.227 62 T HA 0.270 4.620 4.350 0.001 0.000 0.257 62 T C 0.945 175.605 174.700 -0.067 0.000 1.162 62 T CA 1.298 63.361 62.100 -0.062 0.000 1.051 62 T CB -0.380 68.445 68.868 -0.072 0.000 0.953 62 T HN 1.164 nan 8.240 nan 0.000 0.535 63 K N 1.830 122.186 120.400 -0.074 0.000 3.490 63 K HA -0.139 4.182 4.320 0.001 0.000 0.273 63 K C -0.804 175.710 176.600 -0.144 0.000 0.916 63 K CA 0.587 56.806 56.287 -0.114 0.000 0.718 63 K CB -1.302 31.111 32.500 -0.144 0.000 1.477 63 K HN 0.610 nan 8.250 nan 0.000 0.452 64 D N -0.470 119.898 120.400 -0.054 0.000 2.348 64 D HA 0.176 4.817 4.640 0.001 0.000 0.249 64 D C 0.447 176.751 176.300 0.008 0.000 1.110 64 D CA -0.240 53.778 54.000 0.030 0.000 0.967 64 D CB 0.458 41.361 40.800 0.172 0.000 1.139 64 D HN 0.098 nan 8.370 nan 0.000 0.466 65 W N 0.536 121.930 121.300 0.157 0.000 2.238 65 W HA 0.343 5.004 4.660 0.001 0.000 0.321 65 W C 0.158 176.728 176.519 0.085 0.000 1.293 65 W CA -0.243 57.165 57.345 0.104 0.000 1.204 65 W CB 0.692 30.198 29.460 0.076 0.000 1.167 65 W HN -0.104 nan 8.180 nan 0.000 0.553 66 V N 4.212 124.245 119.914 0.197 0.000 2.760 66 V HA 0.691 4.812 4.120 0.001 0.000 0.309 66 V C -0.951 175.118 176.094 -0.043 0.000 1.077 66 V CA -0.448 61.783 62.300 -0.116 0.000 0.910 66 V CB 2.270 33.857 31.823 -0.393 0.000 1.008 66 V HN 0.425 nan 8.190 nan 0.000 0.424 67 T N 4.187 118.676 114.554 -0.109 0.000 2.881 67 T HA 0.642 4.992 4.350 0.001 0.000 0.290 67 T C -0.667 173.992 174.700 -0.068 0.000 1.000 67 T CA -0.140 61.945 62.100 -0.025 0.000 0.978 67 T CB 1.331 70.205 68.868 0.010 0.000 0.997 67 T HN 0.862 nan 8.240 nan 0.000 0.443 68 T N 3.871 118.437 114.554 0.020 0.000 2.797 68 T HA 0.671 5.021 4.350 0.001 0.000 0.279 68 T C -0.243 174.471 174.700 0.025 0.000 0.991 68 T CA -0.590 61.512 62.100 0.003 0.000 0.979 68 T CB 1.103 70.031 68.868 0.101 0.000 0.943 68 T HN 0.736 nan 8.240 nan 0.000 0.444 69 V N 0.909 120.759 119.914 -0.108 0.000 2.914 69 V HA 0.734 4.855 4.120 0.001 0.000 0.314 69 V C -1.862 174.137 176.094 -0.158 0.000 1.084 69 V CA -1.191 61.120 62.300 0.018 0.000 0.963 69 V CB 1.653 33.484 31.823 0.012 0.000 1.025 69 V HN 0.780 nan 8.190 nan 0.000 0.432 70 Y N 2.866 123.208 120.300 0.070 0.000 2.388 70 Y HA 0.640 5.190 4.550 0.001 0.000 0.328 70 Y C 0.061 176.029 175.900 0.113 0.000 0.963 70 Y CA -0.642 57.501 58.100 0.073 0.000 1.240 70 Y CB 1.571 40.083 38.460 0.087 0.000 1.118 70 Y HN 0.563 nan 8.280 nan 0.000 0.484 71 L N 3.022 124.363 121.223 0.196 0.000 2.371 71 L HA 0.267 4.608 4.340 0.001 0.000 0.272 71 L C -0.634 176.411 176.870 0.292 0.000 1.124 71 L CA -0.314 54.655 54.840 0.215 0.000 0.816 71 L CB 1.105 43.258 42.059 0.156 0.000 1.129 71 L HN 0.739 nan 8.230 nan 0.000 0.448 72 W N 4.469 125.831 121.300 0.103 0.000 2.936 72 W HA 0.454 5.115 4.660 0.002 0.000 0.338 72 W C -1.281 175.301 176.519 0.104 0.000 1.121 72 W CA -0.399 57.016 57.345 0.117 0.000 1.209 72 W CB 1.548 31.094 29.460 0.142 0.000 1.420 72 W HN 0.543 nan 8.180 nan 0.000 0.516 73 D N 3.328 123.097 120.400 -1.052 0.000 2.615 73 D HA 0.440 5.080 4.640 0.001 0.000 0.267 73 D C -2.482 172.808 176.300 -1.683 0.000 1.236 73 D CA -1.864 51.483 54.000 -1.088 0.000 0.839 73 D CB 1.676 42.259 40.800 -0.363 0.000 1.380 73 D HN 0.120 nan 8.370 nan 0.000 0.433 74 P HA -0.194 nan 4.420 nan 0.000 0.218 74 P C 1.232 178.314 177.300 -0.364 0.000 1.154 74 P CA 3.002 65.778 63.100 -0.539 0.000 0.872 74 P CB -0.200 31.344 31.700 -0.259 0.000 0.790 75 T N -4.966 109.396 114.554 -0.321 0.000 3.139 75 T HA -0.049 4.302 4.350 0.001 0.000 0.267 75 T C 0.576 175.181 174.700 -0.159 0.000 1.164 75 T CA 0.269 62.264 62.100 -0.176 0.000 1.075 75 T CB -1.500 67.300 68.868 -0.113 0.000 0.904 75 T HN 0.015 nan 8.240 nan 0.000 0.540 76 C N 2.201 121.339 119.300 -0.270 0.000 2.595 76 C HA 0.539 5.000 4.460 0.001 0.000 0.338 76 C C -0.077 174.999 174.990 0.142 0.000 1.219 76 C CA -1.352 57.603 59.018 -0.104 0.000 1.811 76 C CB 1.654 29.260 27.740 -0.223 0.000 2.313 76 C HN 0.546 nan 8.230 nan 0.000 0.499 77 D N 1.238 121.772 120.400 0.223 0.000 2.308 77 D HA 0.270 4.911 4.640 0.001 0.000 0.251 77 D C 0.990 177.538 176.300 0.414 0.000 1.127 77 D CA 0.052 54.205 54.000 0.255 0.000 0.876 77 D CB 0.643 41.534 40.800 0.152 0.000 1.176 77 D HN 0.875 nan 8.370 nan 0.000 0.446 78 T N 0.075 114.841 114.554 0.353 0.000 3.093 78 T HA -0.127 4.224 4.350 0.001 0.000 0.270 78 T C 1.681 176.418 174.700 0.062 0.000 1.170 78 T CA 2.041 64.240 62.100 0.165 0.000 1.072 78 T CB -0.280 68.583 68.868 -0.008 0.000 0.863 78 T HN 0.523 nan 8.240 nan 0.000 0.562 79 S N 0.032 115.807 115.700 0.124 0.000 2.460 79 S HA 0.477 4.947 4.470 0.001 0.000 0.226 79 S C 1.481 176.149 174.600 0.114 0.000 1.057 79 S CA 0.736 58.983 58.200 0.078 0.000 0.948 79 S CB -0.181 63.055 63.200 0.061 0.000 0.822 79 S HN 0.564 nan 8.310 nan 0.000 0.512 80 S N 0.516 116.320 115.700 0.173 0.000 2.554 80 S HA 0.138 4.609 4.470 0.001 0.000 0.290 80 S C 1.111 175.838 174.600 0.212 0.000 1.309 80 S CA -0.104 58.205 58.200 0.181 0.000 1.047 80 S CB -0.025 63.298 63.200 0.205 0.000 0.828 80 S HN 0.292 nan 8.310 nan 0.000 0.509 81 I N 3.671 124.339 120.570 0.162 0.000 2.617 81 I HA 0.296 4.467 4.170 0.001 0.000 0.256 81 I C 1.553 177.834 176.117 0.273 0.000 1.167 81 I CA 1.075 62.460 61.300 0.142 0.000 1.469 81 I CB -1.353 36.663 38.000 0.027 0.000 1.098 81 I HN 0.986 nan 8.210 nan 0.000 0.436 82 G N 0.631 109.608 108.800 0.295 0.000 2.466 82 G HA2 -0.040 3.921 3.960 0.001 0.000 0.316 82 G HA3 -0.040 3.921 3.960 0.001 0.000 0.316 82 G C -1.337 173.709 174.900 0.244 0.000 1.270 82 G CA -0.583 44.699 45.100 0.302 0.000 0.982 82 G HN 0.187 nan 8.290 nan 0.000 0.506 83 L N 0.754 122.080 121.223 0.172 0.000 2.265 83 L HA 0.657 4.997 4.340 0.001 0.000 0.288 83 L C 0.746 177.591 176.870 -0.042 0.000 1.058 83 L CA -0.260 54.626 54.840 0.075 0.000 0.809 83 L CB 1.365 43.452 42.059 0.047 0.000 1.179 83 L HN 0.767 nan 8.230 nan 0.000 0.429 84 Q N 5.397 125.103 119.800 -0.156 0.000 2.295 84 Q HA 0.411 4.752 4.340 0.001 0.000 0.259 84 Q C -1.329 174.375 176.000 -0.493 0.000 0.976 84 Q CA -0.045 55.429 55.803 -0.549 0.000 0.923 84 Q CB 0.561 29.006 28.738 -0.490 0.000 1.185 84 Q HN 0.735 nan 8.270 nan 0.000 0.410 85 I N 4.455 124.692 120.570 -0.556 0.000 2.447 85 I HA 0.251 4.422 4.170 0.001 0.000 0.287 85 I C -0.739 175.097 176.117 -0.469 0.000 1.023 85 I CA -0.936 60.112 61.300 -0.421 0.000 1.083 85 I CB 1.425 39.272 38.000 -0.254 0.000 1.245 85 I HN 0.587 nan 8.210 nan 0.000 0.434 86 H N 7.087 126.007 119.070 -0.249 0.000 2.552 86 H HA 0.472 5.029 4.556 0.001 0.000 0.311 86 H C -0.558 174.498 175.328 -0.454 0.000 1.071 86 H CA -0.419 55.405 56.048 -0.373 0.000 1.307 86 H CB 1.447 31.031 29.762 -0.296 0.000 1.416 86 H HN 0.362 nan 8.280 nan 0.000 0.464 87 L N 4.796 125.762 121.223 -0.429 0.000 2.282 87 L HA 0.365 4.706 4.340 0.001 0.000 0.288 87 L C -0.377 176.254 176.870 -0.398 0.000 1.033 87 L CA -0.422 54.149 54.840 -0.448 0.000 0.807 87 L CB 0.573 42.373 42.059 -0.432 0.000 1.209 87 L HN 0.335 nan 8.230 nan 0.000 0.423 88 F N 0.841 120.815 119.950 0.041 0.000 2.538 88 F HA 0.594 5.121 4.527 0.001 0.000 0.325 88 F C 0.351 176.312 175.800 0.269 0.000 1.066 88 F CA -0.613 57.473 58.000 0.143 0.000 0.946 88 F CB 2.255 41.302 39.000 0.079 0.000 1.199 88 F HN 0.293 nan 8.300 nan 0.000 0.473 89 S N 0.824 116.804 115.700 0.468 0.000 2.619 89 S HA 0.374 4.845 4.470 0.001 0.000 0.280 89 S C -0.113 174.679 174.600 0.320 0.000 1.150 89 S CA -0.714 57.701 58.200 0.359 0.000 0.978 89 S CB 1.179 64.559 63.200 0.301 0.000 1.041 89 S HN 0.737 nan 8.310 nan 0.000 0.485 90 K N 2.094 122.627 120.400 0.222 0.000 2.361 90 K HA 0.109 4.430 4.320 0.001 0.000 0.194 90 K C 0.658 177.350 176.600 0.153 0.000 1.032 90 K CA 0.187 56.572 56.287 0.164 0.000 1.048 90 K CB 0.301 32.861 32.500 0.100 0.000 0.842 90 K HN 0.705 nan 8.250 nan 0.000 0.526 91 Q N 0.535 120.421 119.800 0.143 0.000 2.465 91 Q HA 0.325 4.666 4.340 0.001 0.000 0.361 91 Q C 0.171 176.229 176.000 0.097 0.000 0.957 91 Q CA -0.368 55.494 55.803 0.099 0.000 1.065 91 Q CB 0.576 29.347 28.738 0.054 0.000 1.274 91 Q HN 0.144 nan 8.270 nan 0.000 0.421 92 G N 2.018 110.923 108.800 0.175 0.000 2.760 92 G HA2 -0.313 3.648 3.960 0.001 0.000 0.246 92 G HA3 -0.313 3.648 3.960 0.001 0.000 0.246 92 G C -1.111 173.725 174.900 -0.106 0.000 1.359 92 G CA -0.469 44.675 45.100 0.073 0.000 0.861 92 G HN 0.609 nan 8.290 nan 0.000 0.541 93 N N 0.877 119.321 118.700 -0.428 0.000 2.719 93 N HA 0.441 5.182 4.740 0.001 0.000 0.243 93 N C 0.096 175.474 175.510 -0.220 0.000 1.104 93 N CA 0.153 52.921 53.050 -0.471 0.000 0.981 93 N CB 0.149 38.113 38.487 -0.872 0.000 1.290 93 N HN 0.558 nan 8.380 nan 0.000 0.513 94 D N 2.562 122.904 120.400 -0.096 0.000 2.538 94 D HA 0.117 4.757 4.640 0.001 0.000 0.231 94 D C 0.395 176.703 176.300 0.013 0.000 1.229 94 D CA -0.296 53.678 54.000 -0.044 0.000 0.828 94 D CB 0.197 40.973 40.800 -0.040 0.000 1.035 94 D HN 0.282 nan 8.370 nan 0.000 0.495 95 L N 0.048 121.266 121.223 -0.008 0.000 2.476 95 L HA 0.341 4.682 4.340 0.001 0.000 0.255 95 L C -1.935 174.862 176.870 -0.121 0.000 1.218 95 L CA -1.904 52.934 54.840 -0.003 0.000 0.819 95 L CB 0.168 42.244 42.059 0.028 0.000 1.119 95 L HN -0.183 nan 8.230 nan 0.000 0.485 96 P HA 0.043 nan 4.420 nan 0.000 0.271 96 P C -0.933 176.253 177.300 -0.189 0.000 1.216 96 P CA -0.149 62.677 63.100 -0.457 0.000 0.771 96 P CB 0.639 31.895 31.700 -0.740 0.000 0.864 97 V N 5.785 125.636 119.914 -0.106 0.000 2.288 97 V HA 0.234 4.355 4.120 0.001 0.000 0.266 97 V C 0.443 176.445 176.094 -0.154 0.000 1.048 97 V CA -0.189 62.053 62.300 -0.098 0.000 0.842 97 V CB -0.236 31.553 31.823 -0.057 0.000 1.064 97 V HN 0.426 nan 8.190 nan 0.000 0.472 98 I N 4.679 125.091 120.570 -0.264 0.000 2.315 98 I HA 0.308 4.479 4.170 0.001 0.000 0.291 98 I C 1.208 177.060 176.117 -0.440 0.000 1.006 98 I CA -0.186 60.826 61.300 -0.480 0.000 1.265 98 I CB 1.443 38.889 38.000 -0.924 0.000 1.387 98 I HN 0.547 nan 8.210 nan 0.000 0.475 99 K N 6.188 126.430 120.400 -0.264 0.000 2.128 99 K HA 0.071 4.391 4.320 0.001 0.000 0.202 99 K C 0.115 176.731 176.600 0.026 0.000 1.050 99 K CA 0.832 57.072 56.287 -0.078 0.000 0.966 99 K CB 0.467 32.941 32.500 -0.045 0.000 0.759 99 K HN 0.767 nan 8.250 nan 0.000 0.454 100 Q N -0.546 119.223 119.800 -0.051 0.000 2.482 100 Q HA 0.332 4.673 4.340 0.001 0.000 0.286 100 Q C -1.013 175.033 176.000 0.076 0.000 1.007 100 Q CA -1.083 54.796 55.803 0.127 0.000 0.801 100 Q CB 1.895 30.692 28.738 0.098 0.000 1.455 100 Q HN -0.170 nan 8.270 nan 0.000 0.398 101 V N 1.185 121.231 119.914 0.220 0.000 2.901 101 V HA 0.303 4.424 4.120 0.001 0.000 0.307 101 V C 1.359 177.368 176.094 -0.143 0.000 1.084 101 V CA 2.082 64.437 62.300 0.092 0.000 1.184 101 V CB 0.567 32.493 31.823 0.173 0.000 0.941 101 V HN 1.139 nan 8.190 nan 0.000 0.493 102 G N 2.758 111.222 108.800 -0.561 0.000 2.253 102 G HA2 -0.167 3.793 3.960 0.001 0.000 0.209 102 G HA3 -0.167 3.793 3.960 0.001 0.000 0.209 102 G C 0.135 174.745 174.900 -0.483 0.000 0.997 102 G CA -0.055 44.446 45.100 -0.998 0.000 0.640 102 G HN 0.647 nan 8.290 nan 0.000 0.496 103 Q N 1.295 120.937 119.800 -0.264 0.000 2.332 103 Q HA 0.402 4.743 4.340 0.001 0.000 0.263 103 Q C -2.613 173.377 176.000 -0.017 0.000 0.979 103 Q CA -1.421 54.311 55.803 -0.118 0.000 0.885 103 Q CB 1.071 29.746 28.738 -0.105 0.000 1.218 103 Q HN 0.208 nan 8.270 nan 0.000 0.405 104 P HA 0.141 nan 4.420 nan 0.000 0.286 104 P C -1.297 176.306 177.300 0.505 0.000 1.269 104 P CA -0.332 62.967 63.100 0.333 0.000 0.787 104 P CB 0.630 32.552 31.700 0.370 0.000 0.920 105 L N 4.742 126.234 121.223 0.449 0.000 2.381 105 L HA 0.534 4.875 4.340 0.001 0.000 0.274 105 L C -1.530 175.510 176.870 0.283 0.000 0.988 105 L CA -0.663 54.387 54.840 0.350 0.000 0.824 105 L CB 1.517 43.686 42.059 0.183 0.000 1.263 105 L HN 0.226 nan 8.230 nan 0.000 0.410 106 L N 6.173 127.469 121.223 0.122 0.000 2.280 106 L HA 0.552 4.893 4.340 0.001 0.000 0.287 106 L C -1.430 175.525 176.870 0.143 0.000 1.023 106 L CA -0.490 54.250 54.840 -0.165 0.000 0.819 106 L CB 0.941 42.688 42.059 -0.520 0.000 1.212 106 L HN 0.653 nan 8.230 nan 0.000 0.420 107 L N 5.184 126.539 121.223 0.221 0.000 2.295 107 L HA 0.429 4.770 4.340 0.001 0.000 0.285 107 L C -0.339 176.707 176.870 0.294 0.000 1.035 107 L CA -0.544 54.458 54.840 0.269 0.000 0.806 107 L CB 1.333 43.488 42.059 0.159 0.000 1.214 107 L HN 0.590 nan 8.230 nan 0.000 0.426 108 H N 6.060 125.252 119.070 0.204 0.000 2.638 108 H HA 0.211 4.768 4.556 0.001 0.000 0.317 108 H C -1.019 174.391 175.328 0.137 0.000 1.006 108 H CA -0.336 55.776 56.048 0.106 0.000 1.222 108 H CB 0.950 30.754 29.762 0.070 0.000 1.419 108 H HN 0.623 nan 8.280 nan 0.000 0.489 109 Q N 4.373 124.029 119.800 -0.240 0.000 2.264 109 Q HA -0.115 4.226 4.340 0.001 0.000 0.291 109 Q C -1.275 174.690 176.000 -0.058 0.000 1.246 109 Q CA 0.242 55.915 55.803 -0.217 0.000 0.633 109 Q CB -1.293 27.281 28.738 -0.273 0.000 0.962 109 Q HN 0.575 nan 8.270 nan 0.000 0.338 110 I N 1.338 121.873 120.570 -0.058 0.000 2.433 110 I HA 0.335 4.506 4.170 0.001 0.000 0.292 110 I C 0.813 176.908 176.117 -0.038 0.000 1.001 110 I CA -0.266 61.002 61.300 -0.054 0.000 1.119 110 I CB 1.964 39.933 38.000 -0.052 0.000 1.289 110 I HN 0.046 nan 8.210 nan 0.000 0.438 111 T N 6.666 121.205 114.554 -0.025 0.000 2.743 111 T HA 0.396 4.747 4.350 0.001 0.000 0.293 111 T C 0.052 174.749 174.700 -0.005 0.000 0.945 111 T CA -0.392 61.700 62.100 -0.012 0.000 1.030 111 T CB 0.604 69.471 68.868 -0.002 0.000 0.912 111 T HN 0.104 nan 8.240 nan 0.000 0.483 112 L N 5.226 126.448 121.223 -0.002 0.000 2.305 112 L HA 0.624 4.964 4.340 0.001 0.000 0.281 112 L C 0.458 177.338 176.870 0.017 0.000 1.085 112 L CA 0.121 54.965 54.840 0.007 0.000 0.813 112 L CB 0.519 42.584 42.059 0.009 0.000 1.157 112 L HN 0.768 nan 8.230 nan 0.000 0.436 113 R N 0.985 121.503 120.500 0.029 0.000 2.762 113 R HA 0.734 5.075 4.340 0.001 0.000 0.271 113 R C -1.128 175.210 176.300 0.065 0.000 1.038 113 R CA -0.749 55.377 56.100 0.043 0.000 0.906 113 R CB 1.033 31.361 30.300 0.045 0.000 1.259 113 R HN 0.347 nan 8.270 nan 0.000 0.457 114 S N -0.308 115.438 115.700 0.076 0.000 2.509 114 S HA 0.573 5.044 4.470 0.001 0.000 0.297 114 S C -1.621 173.081 174.600 0.170 0.000 1.118 114 S CA -0.560 57.697 58.200 0.095 0.000 1.074 114 S CB 0.601 63.834 63.200 0.055 0.000 1.038 114 S HN 0.580 nan 8.310 nan 0.000 0.498 115 Y N 4.063 124.381 120.300 0.030 0.000 2.315 115 Y HA 0.459 5.010 4.550 0.001 0.000 0.324 115 Y C 0.177 176.099 175.900 0.036 0.000 1.062 115 Y CA -0.602 57.521 58.100 0.038 0.000 1.159 115 Y CB 0.756 39.250 38.460 0.057 0.000 1.145 115 Y HN 0.962 nan 8.280 nan 0.000 0.442 116 R N 4.207 124.401 120.500 -0.509 0.000 3.336 116 R HA -0.238 4.102 4.340 0.001 0.000 0.260 116 R C -0.644 175.545 176.300 -0.185 0.000 1.032 116 R CA 1.258 57.105 56.100 -0.421 0.000 0.693 116 R CB -1.269 28.658 30.300 -0.623 0.000 1.134 116 R HN 0.900 nan 8.270 nan 0.000 0.433 117 D N -1.164 119.176 120.400 -0.099 0.000 2.904 117 D HA -0.213 4.428 4.640 0.001 0.000 0.231 117 D C -0.514 175.776 176.300 -0.016 0.000 1.185 117 D CA 2.260 56.237 54.000 -0.038 0.000 0.783 117 D CB -0.397 40.382 40.800 -0.035 0.000 0.961 117 D HN 0.796 nan 8.370 nan 0.000 0.409 118 R N 0.225 120.732 120.500 0.012 0.000 2.633 118 R HA 0.613 4.954 4.340 0.001 0.000 0.255 118 R C -0.100 176.241 176.300 0.067 0.000 1.106 118 R CA -0.101 56.025 56.100 0.042 0.000 0.959 118 R CB 0.322 30.655 30.300 0.054 0.000 1.259 118 R HN 0.163 nan 8.270 nan 0.000 0.453 119 T N 2.053 116.642 114.554 0.059 0.000 2.907 119 T HA 0.490 4.841 4.350 0.001 0.000 0.298 119 T C -0.090 174.641 174.700 0.052 0.000 1.017 119 T CA 0.111 62.244 62.100 0.054 0.000 1.118 119 T CB 0.837 69.729 68.868 0.041 0.000 0.948 119 T HN 0.632 nan 8.240 nan 0.000 0.531 120 Q N 0.859 120.683 119.800 0.041 0.000 2.340 120 Q HA 0.567 4.908 4.340 0.001 0.000 0.276 120 Q C -0.887 175.096 176.000 -0.028 0.000 1.048 120 Q CA -0.884 54.916 55.803 -0.005 0.000 0.832 120 Q CB 1.766 30.533 28.738 0.049 0.000 1.373 120 Q HN 0.819 nan 8.270 nan 0.000 0.409 121 G N 2.270 111.012 108.800 -0.097 0.000 2.367 121 G HA2 0.593 4.554 3.960 0.001 0.000 0.314 121 G HA3 0.593 4.554 3.960 0.001 0.000 0.314 121 G C -1.460 173.405 174.900 -0.059 0.000 1.130 121 G CA -0.294 44.758 45.100 -0.080 0.000 0.864 121 G HN 0.360 nan 8.290 nan 0.000 0.486 122 L N 1.747 122.968 121.223 -0.003 0.000 2.406 122 L HA 0.400 4.741 4.340 0.001 0.000 0.272 122 L C 0.721 177.607 176.870 0.027 0.000 0.980 122 L CA -0.883 54.007 54.840 0.084 0.000 0.831 122 L CB 1.714 43.836 42.059 0.105 0.000 1.253 122 L HN 0.690 nan 8.230 nan 0.000 0.406 123 S N 2.837 118.541 115.700 0.007 0.000 2.572 123 S HA 0.441 4.912 4.470 0.001 0.000 0.279 123 S C 0.115 174.757 174.600 0.070 0.000 1.341 123 S CA -0.653 57.489 58.200 -0.097 0.000 1.043 123 S CB 0.720 63.645 63.200 -0.458 0.000 0.887 123 S HN 0.366 nan 8.310 nan 0.000 0.516 124 K N 1.622 122.081 120.400 0.099 0.000 2.174 124 K HA 0.191 4.512 4.320 0.001 0.000 0.275 124 K C 0.699 177.428 176.600 0.215 0.000 1.015 124 K CA -0.560 55.795 56.287 0.114 0.000 0.933 124 K CB 0.822 33.359 32.500 0.061 0.000 1.025 124 K HN 0.635 nan 8.250 nan 0.000 0.463 125 D N 1.881 122.371 120.400 0.151 0.000 2.200 125 D HA -0.212 4.428 4.640 0.001 0.000 0.192 125 D C 0.748 177.145 176.300 0.160 0.000 1.008 125 D CA 1.831 55.927 54.000 0.160 0.000 0.872 125 D CB 0.274 41.124 40.800 0.083 0.000 0.923 125 D HN 0.458 nan 8.370 nan 0.000 0.447 126 Q N 0.239 120.107 119.800 0.114 0.000 2.225 126 Q HA 0.158 4.499 4.340 0.001 0.000 0.222 126 Q C 0.048 176.096 176.000 0.078 0.000 0.887 126 Q CA -0.385 55.455 55.803 0.061 0.000 0.958 126 Q CB -1.166 27.593 28.738 0.035 0.000 1.058 126 Q HN 0.357 nan 8.270 nan 0.000 0.459 127 F N 0.200 120.177 119.950 0.046 0.000 2.563 127 F HA 0.410 4.937 4.527 0.001 0.000 0.363 127 F C 0.118 176.001 175.800 0.137 0.000 1.123 127 F CA -0.714 57.322 58.000 0.061 0.000 1.307 127 F CB 0.733 39.769 39.000 0.060 0.000 1.115 127 F HN -0.160 nan 8.300 nan 0.000 0.592 128 R N 3.480 124.088 120.500 0.180 0.000 2.923 128 R HA 0.577 4.918 4.340 0.001 0.000 0.252 128 R C -1.317 175.177 176.300 0.324 0.000 1.130 128 R CA -0.880 55.257 56.100 0.061 0.000 1.043 128 R CB 1.810 32.155 30.300 0.076 0.000 1.205 128 R HN 0.971 nan 8.270 nan 0.000 0.495 129 Y N -3.267 117.045 120.300 0.021 0.000 2.713 129 Y HA 0.738 5.289 4.550 0.001 0.000 0.335 129 Y C -2.046 173.805 175.900 -0.082 0.000 1.222 129 Y CA -1.332 56.803 58.100 0.057 0.000 1.061 129 Y CB 1.112 39.673 38.460 0.168 0.000 1.314 129 Y HN 0.707 nan 8.280 nan 0.000 0.453 130 A N 2.151 124.948 122.820 -0.037 0.000 2.486 130 A HA 0.784 5.105 4.320 0.001 0.000 0.300 130 A C -2.292 175.157 177.584 -0.225 0.000 1.048 130 A CA -0.796 51.012 52.037 -0.382 0.000 0.696 130 A CB 1.837 20.513 19.000 -0.541 0.000 1.278 130 A HN 0.911 nan 8.150 nan 0.000 0.405 131 L N 2.342 123.315 121.223 -0.415 0.000 2.410 131 L HA 0.577 4.918 4.340 0.001 0.000 0.270 131 L C -1.251 175.405 176.870 -0.357 0.000 0.983 131 L CA -0.569 54.177 54.840 -0.157 0.000 0.822 131 L CB 1.592 43.660 42.059 0.016 0.000 1.285 131 L HN 0.816 nan 8.230 nan 0.000 0.409 132 W N 3.030 124.328 121.300 -0.003 0.000 2.736 132 W HA 0.431 5.092 4.660 0.001 0.000 0.355 132 W C -2.328 174.027 176.519 -0.273 0.000 1.102 132 W CA -1.613 55.672 57.345 -0.099 0.000 1.164 132 W CB 1.688 31.144 29.460 -0.007 0.000 1.422 132 W HN 0.250 nan 8.180 nan 0.000 0.572 133 P HA -0.037 nan 4.420 nan 0.000 0.272 133 P C -0.353 176.651 177.300 -0.493 0.000 1.240 133 P CA 0.069 62.956 63.100 -0.355 0.000 0.791 133 P CB 0.603 32.073 31.700 -0.384 0.000 0.978 134 D N 1.028 121.278 120.400 -0.249 0.000 2.517 134 D HA 0.092 4.732 4.640 0.001 0.000 0.220 134 D C 0.654 176.934 176.300 -0.034 0.000 1.158 134 D CA -0.138 53.791 54.000 -0.118 0.000 0.992 134 D CB -0.990 39.796 40.800 -0.023 0.000 1.058 134 D HN 0.167 nan 8.370 nan 0.000 0.516 135 F N 1.342 121.350 119.950 0.096 0.000 2.106 135 F HA -0.293 4.234 4.527 0.001 0.000 0.299 135 F C 2.465 178.313 175.800 0.079 0.000 1.082 135 F CA 1.382 59.432 58.000 0.082 0.000 1.244 135 F CB -0.585 38.453 39.000 0.064 0.000 0.997 135 F HN 0.369 nan 8.300 nan 0.000 0.486 136 S N -1.112 114.763 115.700 0.291 0.000 2.942 136 S HA 0.133 4.604 4.470 0.001 0.000 0.244 136 S C 0.303 174.993 174.600 0.150 0.000 1.011 136 S CA -0.151 58.168 58.200 0.198 0.000 1.102 136 S CB -0.353 62.968 63.200 0.201 0.000 0.812 136 S HN 0.175 nan 8.310 nan 0.000 0.486 137 S N 0.594 116.373 115.700 0.132 0.000 2.532 137 S HA 0.428 4.899 4.470 0.001 0.000 0.301 137 S C 0.828 175.473 174.600 0.074 0.000 1.083 137 S CA -0.867 57.390 58.200 0.095 0.000 1.025 137 S CB 0.849 64.097 63.200 0.081 0.000 1.056 137 S HN 0.359 nan 8.310 nan 0.000 0.494 138 N N 1.701 120.435 118.700 0.057 0.000 2.520 138 N HA 0.005 4.746 4.740 0.001 0.000 0.185 138 N C -0.006 175.530 175.510 0.042 0.000 1.068 138 N CA 0.472 53.550 53.050 0.046 0.000 0.911 138 N CB -0.060 38.449 38.487 0.036 0.000 0.961 138 N HN 0.392 nan 8.380 nan 0.000 0.446 139 S N 0.066 115.791 115.700 0.043 0.000 2.585 139 S HA 0.238 4.709 4.470 0.001 0.000 0.277 139 S C 1.079 175.700 174.600 0.035 0.000 1.241 139 S CA -0.621 57.600 58.200 0.034 0.000 1.041 139 S CB 2.660 65.877 63.200 0.028 0.000 0.987 139 S HN 0.116 nan 8.310 nan 0.000 0.512 140 K N 0.577 120.995 120.400 0.030 0.000 2.374 140 K HA 0.059 4.379 4.320 0.001 0.000 0.202 140 K C -0.255 176.355 176.600 0.016 0.000 1.040 140 K CA 0.217 56.524 56.287 0.033 0.000 1.085 140 K CB 0.253 32.778 32.500 0.041 0.000 0.873 140 K HN 0.658 nan 8.250 nan 0.000 0.539 141 D N 0.130 120.534 120.400 0.007 0.000 2.643 141 D HA -0.046 4.594 4.640 0.001 0.000 0.244 141 D C 0.979 177.270 176.300 -0.016 0.000 1.257 141 D CA -0.012 53.985 54.000 -0.004 0.000 0.831 141 D CB 0.352 41.152 40.800 0.000 0.000 1.043 141 D HN 0.085 nan 8.370 nan 0.000 0.488 142 T N -1.899 112.641 114.554 -0.024 0.000 2.929 142 T HA -0.127 4.224 4.350 0.001 0.000 0.271 142 T C 0.805 175.471 174.700 -0.057 0.000 1.085 142 T CA 0.172 62.251 62.100 -0.035 0.000 1.125 142 T CB -0.160 68.682 68.868 -0.044 0.000 0.874 142 T HN 0.186 nan 8.240 nan 0.000 0.494 143 L N 3.159 124.343 121.223 -0.066 0.000 2.265 143 L HA 0.502 4.843 4.340 0.001 0.000 0.289 143 L C 0.025 176.860 176.870 -0.058 0.000 1.033 143 L CA -1.441 53.353 54.840 -0.076 0.000 0.814 143 L CB 0.253 42.256 42.059 -0.093 0.000 1.203 143 L HN 0.507 nan 8.230 nan 0.000 0.423 144 C N 3.873 123.139 119.300 -0.056 0.000 2.335 144 C HA 0.717 5.177 4.460 0.001 0.000 0.363 144 C C -1.997 172.963 174.990 -0.050 0.000 1.198 144 C CA -1.854 57.138 59.018 -0.044 0.000 2.279 144 C CB 0.450 28.168 27.740 -0.036 0.000 2.334 144 C HN 0.772 nan 8.230 nan 0.000 0.559 145 P HA 0.074 nan 4.420 nan 0.000 0.264 145 P C -0.823 176.450 177.300 -0.046 0.000 1.183 145 P CA 0.874 63.944 63.100 -0.049 0.000 0.763 145 P CB 0.448 32.122 31.700 -0.043 0.000 0.807 146 Q N 2.521 122.289 119.800 -0.053 0.000 2.257 146 Q HA 0.479 4.819 4.340 0.001 0.000 0.262 146 Q C -2.163 173.814 176.000 -0.039 0.000 0.997 146 Q CA -1.967 53.821 55.803 -0.024 0.000 0.873 146 Q CB 0.433 29.160 28.738 -0.019 0.000 1.312 146 Q HN 0.375 nan 8.270 nan 0.000 0.450 147 P HA 0.137 nan 4.420 nan 0.000 0.271 147 P C 0.559 177.817 177.300 -0.069 0.000 1.218 147 P CA -0.142 62.937 63.100 -0.036 0.000 0.780 147 P CB 0.637 32.327 31.700 -0.018 0.000 0.901 148 M N 2.767 122.316 119.600 -0.084 0.000 2.193 148 M HA 0.038 4.519 4.480 0.001 0.000 0.265 148 M C -0.787 175.439 176.300 -0.124 0.000 1.071 148 M CA 1.171 56.404 55.300 -0.112 0.000 1.140 148 M CB -2.677 29.870 32.600 -0.090 0.000 1.369 148 M HN 0.222 nan 8.290 nan 0.000 0.423 149 P HA -0.207 nan 4.420 nan 0.000 0.221 149 P C 0.997 178.216 177.300 -0.136 0.000 1.160 149 P CA 1.756 64.798 63.100 -0.098 0.000 0.933 149 P CB -0.148 31.506 31.700 -0.076 0.000 0.793 150 R N -1.658 118.745 120.500 -0.162 0.000 2.334 150 R HA 0.223 4.564 4.340 0.001 0.000 0.216 150 R C 0.587 176.656 176.300 -0.385 0.000 0.905 150 R CA -0.317 55.643 56.100 -0.234 0.000 1.064 150 R CB -0.222 29.931 30.300 -0.246 0.000 1.046 150 R HN 0.248 nan 8.270 nan 0.000 0.508 151 L N 1.750 122.725 121.223 -0.413 0.000 2.416 151 L HA 0.171 4.512 4.340 0.001 0.000 0.272 151 L C 0.122 176.773 176.870 -0.364 0.000 1.161 151 L CA 0.405 54.923 54.840 -0.537 0.000 0.845 151 L CB 0.761 42.581 42.059 -0.400 0.000 1.119 151 L HN 0.033 nan 8.230 nan 0.000 0.464 152 M N 3.467 122.839 119.600 -0.380 0.000 2.404 152 M HA 0.323 4.804 4.480 0.001 0.000 0.338 152 M C 0.129 176.305 176.300 -0.207 0.000 1.150 152 M CA -0.507 54.647 55.300 -0.242 0.000 1.016 152 M CB 1.489 33.968 32.600 -0.201 0.000 1.672 152 M HN 0.519 nan 8.290 nan 0.000 0.448 153 K N 1.416 121.735 120.400 -0.135 0.000 2.234 153 K HA 0.608 4.928 4.320 0.001 0.000 0.282 153 K C -0.177 176.400 176.600 -0.038 0.000 1.039 153 K CA -0.590 55.643 56.287 -0.090 0.000 0.928 153 K CB 0.287 32.749 32.500 -0.063 0.000 1.039 153 K HN 0.793 nan 8.250 nan 0.000 0.470 154 T N -1.244 113.316 114.554 0.011 0.000 2.916 154 T HA 0.792 5.142 4.350 0.001 0.000 0.292 154 T C 0.631 175.421 174.700 0.151 0.000 1.055 154 T CA -0.128 62.045 62.100 0.123 0.000 1.009 154 T CB 1.901 70.936 68.868 0.278 0.000 1.118 154 T HN 0.823 nan 8.240 nan 0.000 0.497 155 G N -0.458 108.446 108.800 0.173 0.000 2.702 155 G HA2 0.345 4.305 3.960 0.001 0.000 0.254 155 G HA3 0.345 4.305 3.960 0.001 0.000 0.254 155 G C 0.212 175.219 174.900 0.177 0.000 1.380 155 G CA -0.401 44.785 45.100 0.144 0.000 1.042 155 G HN 0.778 nan 8.290 nan 0.000 0.557 156 D N -0.582 119.893 120.400 0.126 0.000 2.317 156 D HA -0.033 4.607 4.640 0.001 0.000 0.211 156 D C 2.603 178.960 176.300 0.095 0.000 0.966 156 D CA 1.178 55.243 54.000 0.109 0.000 0.876 156 D CB 0.096 40.939 40.800 0.071 0.000 0.927 156 D HN 0.436 nan 8.370 nan 0.000 0.519 157 K N 1.652 122.115 120.400 0.104 0.000 2.002 157 K HA -0.163 4.157 4.320 0.001 0.000 0.209 157 K C 1.860 178.530 176.600 0.118 0.000 1.048 157 K CA 1.691 58.034 56.287 0.094 0.000 0.930 157 K CB -0.944 31.612 32.500 0.094 0.000 0.714 157 K HN 0.340 nan 8.250 nan 0.000 0.438 158 E N 0.504 120.818 120.200 0.189 0.000 2.208 158 E HA -0.162 4.189 4.350 0.001 0.000 0.193 158 E C 1.939 178.577 176.600 0.064 0.000 0.988 158 E CA 1.388 57.948 56.400 0.265 0.000 0.828 158 E CB -0.218 29.764 29.700 0.471 0.000 0.763 158 E HN 0.673 nan 8.360 nan 0.000 0.478 159 E N 1.483 121.746 120.200 0.106 0.000 2.051 159 E HA -0.195 4.155 4.350 0.001 0.000 0.192 159 E C 2.186 178.695 176.600 -0.151 0.000 0.991 159 E CA 1.443 57.841 56.400 -0.003 0.000 0.799 159 E CB -0.018 29.785 29.700 0.172 0.000 0.748 159 E HN 0.109 nan 8.360 nan 0.000 0.449 160 Q N -0.605 119.153 119.800 -0.069 0.000 2.050 160 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 160 Q C 2.175 178.080 176.000 -0.159 0.000 0.980 160 Q CA 1.279 57.017 55.803 -0.108 0.000 0.840 160 Q CB -0.575 28.141 28.738 -0.037 0.000 0.898 160 Q HN 0.376 nan 8.270 nan 0.000 0.424 161 F N 1.243 121.014 119.950 -0.298 0.000 2.171 161 F HA -0.170 4.357 4.527 0.001 0.000 0.300 161 F C 2.184 177.642 175.800 -0.570 0.000 1.090 161 F CA 1.184 58.916 58.000 -0.447 0.000 1.293 161 F CB -0.257 38.405 39.000 -0.563 0.000 1.013 161 F HN 0.054 nan 8.300 nan 0.000 0.486 162 A N 0.214 122.735 122.820 -0.498 0.000 1.898 162 A HA -0.120 4.201 4.320 0.001 0.000 0.216 162 A C 2.272 179.695 177.584 -0.269 0.000 1.181 162 A CA 1.656 53.399 52.037 -0.490 0.000 0.620 162 A CB -1.081 17.370 19.000 -0.915 0.000 0.819 162 A HN 0.437 nan 8.150 nan 0.000 0.442 163 L N -1.058 119.939 121.223 -0.375 0.000 1.989 163 L HA -0.214 4.127 4.340 0.001 0.000 0.211 163 L C 2.516 179.211 176.870 -0.292 0.000 1.071 163 L CA 1.009 55.563 54.840 -0.476 0.000 0.749 163 L CB -0.681 41.043 42.059 -0.558 0.000 0.890 163 L HN 0.288 nan 8.230 nan 0.000 0.431 164 L N -0.493 120.531 121.223 -0.332 0.000 1.971 164 L HA -0.265 4.075 4.340 0.001 0.000 0.215 164 L C 2.446 179.154 176.870 -0.270 0.000 1.072 164 L CA 1.812 56.467 54.840 -0.308 0.000 0.758 164 L CB -0.822 40.992 42.059 -0.409 0.000 0.889 164 L HN 0.132 nan 8.230 nan 0.000 0.433 165 L N -0.590 120.382 121.223 -0.417 0.000 2.013 165 L HA -0.307 4.033 4.340 0.001 0.000 0.212 165 L C 2.495 179.406 176.870 0.067 0.000 1.073 165 L CA 1.870 56.564 54.840 -0.243 0.000 0.753 165 L CB -0.658 41.174 42.059 -0.378 0.000 0.890 165 L HN 0.530 nan 8.230 nan 0.000 0.432 166 N N 0.364 119.110 118.700 0.077 0.000 2.166 166 N HA -0.241 4.500 4.740 0.001 0.000 0.186 166 N C 1.881 177.545 175.510 0.256 0.000 1.019 166 N CA 1.396 54.593 53.050 0.244 0.000 0.856 166 N CB 0.105 38.802 38.487 0.351 0.000 0.993 166 N HN 0.337 nan 8.380 nan 0.000 0.426 167 K N 0.885 121.347 120.400 0.103 0.000 1.984 167 K HA -0.054 4.267 4.320 0.001 0.000 0.209 167 K C 2.251 178.892 176.600 0.070 0.000 1.046 167 K CA 1.081 57.401 56.287 0.056 0.000 0.934 167 K CB -0.140 32.340 32.500 -0.033 0.000 0.717 167 K HN 0.126 nan 8.250 nan 0.000 0.438 168 I N -0.051 120.564 120.570 0.075 0.000 2.335 168 I HA -0.267 3.903 4.170 0.001 0.000 0.251 168 I C 2.206 178.429 176.117 0.177 0.000 1.129 168 I CA 1.262 62.629 61.300 0.111 0.000 1.402 168 I CB -0.324 37.751 38.000 0.124 0.000 1.069 168 I HN 0.466 nan 8.210 nan 0.000 0.424 169 W N 2.268 123.597 121.300 0.049 0.000 2.409 169 W HA -0.211 4.449 4.660 0.001 0.000 0.299 169 W C 2.106 178.518 176.519 -0.177 0.000 1.203 169 W CA 1.780 59.020 57.345 -0.175 0.000 1.298 169 W CB -0.238 29.127 29.460 -0.159 0.000 1.127 169 W HN 0.149 nan 8.180 nan 0.000 0.528 170 D N 0.013 120.347 120.400 -0.110 0.000 2.117 170 D HA -0.225 4.415 4.640 0.001 0.000 0.197 170 D C 1.842 177.958 176.300 -0.307 0.000 0.987 170 D CA 2.077 55.906 54.000 -0.286 0.000 0.829 170 D CB -0.170 40.631 40.800 0.001 0.000 0.961 170 D HN 0.373 nan 8.370 nan 0.000 0.460 171 E N -0.087 120.005 120.200 -0.180 0.000 2.028 171 E HA -0.169 4.182 4.350 0.001 0.000 0.191 171 E C 2.053 178.536 176.600 -0.196 0.000 0.988 171 E CA 0.732 57.044 56.400 -0.146 0.000 0.799 171 E CB -0.221 29.434 29.700 -0.075 0.000 0.755 171 E HN 0.453 nan 8.360 nan 0.000 0.447 172 Q N 0.132 119.800 119.800 -0.221 0.000 2.557 172 Q HA -0.060 4.281 4.340 0.001 0.000 0.217 172 Q C 0.750 176.539 176.000 -0.352 0.000 0.978 172 Q CA 1.212 56.881 55.803 -0.224 0.000 0.950 172 Q CB 0.078 28.730 28.738 -0.143 0.000 0.991 172 Q HN 0.312 nan 8.270 nan 0.000 0.533 173 T N -6.587 107.689 114.554 -0.463 0.000 3.488 173 T HA 0.185 4.536 4.350 0.001 0.000 0.312 173 T C 0.205 174.682 174.700 -0.372 0.000 0.931 173 T CA 0.155 61.959 62.100 -0.493 0.000 0.982 173 T CB -0.601 67.759 68.868 -0.846 0.000 1.198 173 T HN 0.215 nan 8.240 nan 0.000 0.545 174 N N 0.000 118.533 118.700 -0.278 0.000 1.763 174 N HA 0.000 4.741 4.740 0.001 0.000 0.220 174 N CA 0.000 52.935 53.050 -0.191 0.000 0.885 174 N CB 0.000 38.396 38.487 -0.152 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667