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 1rae_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.114 176.300 -0.309 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 T N 2.329 116.799 114.554 -0.141 0.000 3.289 2 T HA 0.414 4.764 4.350 -0.000 0.000 0.370 2 T C -1.075 173.668 174.700 0.071 0.000 1.546 2 T CA -0.548 61.492 62.100 -0.099 0.000 1.144 2 T CB 0.535 69.405 68.868 0.003 0.000 1.379 2 T HN 0.935 nan 8.240 nan 0.000 0.478 3 H N 2.640 121.688 119.070 -0.037 0.000 4.080 3 H HA -0.045 4.511 4.556 -0.000 0.000 0.165 3 H C 0.775 176.101 175.328 -0.004 0.000 0.612 3 H CA 0.458 56.495 56.048 -0.018 0.000 1.314 3 H CB -1.176 28.574 29.762 -0.020 0.000 1.497 3 H HN 0.563 nan 8.280 nan 0.000 0.747 4 D N 1.969 122.437 120.400 0.113 0.000 2.240 4 D HA -0.213 4.427 4.640 -0.000 0.000 0.204 4 D C 0.841 177.173 176.300 0.053 0.000 1.018 4 D CA 2.621 56.665 54.000 0.073 0.000 0.887 4 D CB -0.078 40.752 40.800 0.049 0.000 1.087 4 D HN 0.927 nan 8.370 nan 0.000 0.464 5 N N -1.840 116.885 118.700 0.041 0.000 5.971 5 N HA -0.262 4.478 4.740 -0.000 0.000 0.390 5 N C -0.251 175.269 175.510 0.016 0.000 1.130 5 N CA 1.294 54.358 53.050 0.025 0.000 2.259 5 N CB -0.390 38.108 38.487 0.017 0.000 0.654 5 N HN 0.384 nan 8.380 nan 0.000 0.614 6 K N -0.691 119.714 120.400 0.009 0.000 2.464 6 K HA 0.317 4.637 4.320 -0.000 0.000 0.206 6 K C 1.680 178.280 176.600 -0.000 0.000 1.186 6 K CA 0.359 56.649 56.287 0.005 0.000 0.990 6 K CB -0.106 32.397 32.500 0.005 0.000 1.003 6 K HN 0.527 nan 8.250 nan 0.000 0.562 7 L N -0.578 120.644 121.223 -0.001 0.000 2.129 7 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 7 L C 1.112 177.975 176.870 -0.010 0.000 1.087 7 L CA 1.658 56.496 54.840 -0.005 0.000 0.757 7 L CB -1.264 40.793 42.059 -0.003 0.000 0.896 7 L HN 0.337 nan 8.230 nan 0.000 0.434 8 Q N 0.412 120.206 119.800 -0.010 0.000 3.258 8 Q HA 0.568 4.908 4.340 -0.000 0.000 0.214 8 Q C -0.555 175.441 176.000 -0.006 0.000 0.873 8 Q CA -0.362 55.431 55.803 -0.016 0.000 0.752 8 Q CB 0.007 nan 28.738 nan 0.000 1.396 8 Q HN 0.156 nan 8.270 nan 0.000 0.463 9 V N 1.132 121.045 119.914 -0.002 0.000 3.032 9 V HA 0.172 4.292 4.120 -0.000 0.000 0.307 9 V C 0.679 176.785 176.094 0.020 0.000 1.097 9 V CA 0.178 62.484 62.300 0.010 0.000 1.191 9 V CB 1.079 32.908 31.823 0.009 0.000 0.964 9 V HN 0.856 nan 8.190 nan 0.000 0.494 10 E N 1.074 121.297 120.200 0.039 0.000 2.249 10 E HA 0.624 4.973 4.350 -0.000 0.000 0.263 10 E C -0.016 176.636 176.600 0.085 0.000 0.950 10 E CA -0.696 55.740 56.400 0.061 0.000 0.827 10 E CB 1.768 31.515 29.700 0.079 0.000 1.220 10 E HN 0.983 nan 8.360 nan 0.000 0.411 11 A N 2.116 125.006 122.820 0.116 0.000 2.062 11 A HA -0.175 4.145 4.320 -0.000 0.000 0.330 11 A C 0.279 177.991 177.584 0.213 0.000 0.781 11 A CA 0.847 52.995 52.037 0.185 0.000 1.457 11 A CB -1.372 17.818 19.000 0.317 0.000 0.630 11 A HN 0.522 nan 8.150 nan 0.000 0.241 12 I N -0.227 120.398 120.570 0.091 0.000 2.677 12 I HA 0.599 4.769 4.170 -0.000 0.000 0.305 12 I C 0.309 176.308 176.117 -0.197 0.000 0.988 12 I CA -1.003 60.299 61.300 0.003 0.000 1.260 12 I CB 1.435 39.402 38.000 -0.056 0.000 1.410 12 I HN 0.590 nan 8.210 nan 0.000 0.523 13 K N 5.074 125.316 120.400 -0.263 0.000 2.268 13 K HA 0.269 4.589 4.320 -0.000 0.000 0.276 13 K C -0.391 176.034 176.600 -0.291 0.000 1.080 13 K CA -0.567 55.387 56.287 -0.554 0.000 0.910 13 K CB 0.425 32.725 32.500 -0.333 0.000 1.163 13 K HN 0.778 nan 8.250 nan 0.000 0.465 14 R N 2.322 122.649 120.500 -0.288 0.000 1.225 14 R HA -0.203 4.137 4.340 -0.000 0.000 0.408 14 R C -0.759 175.372 176.300 -0.281 0.000 1.351 14 R CA 1.240 57.240 56.100 -0.167 0.000 1.350 14 R CB -1.108 29.155 30.300 -0.060 0.000 3.742 14 R HN 1.025 nan 8.270 nan 0.000 0.480 15 G N 1.705 110.215 108.800 -0.484 0.000 2.350 15 G HA2 0.174 4.134 3.960 -0.000 0.000 0.282 15 G HA3 0.174 4.134 3.960 -0.000 0.000 0.282 15 G C -1.388 173.184 174.900 -0.547 0.000 1.314 15 G CA -0.194 44.508 45.100 -0.663 0.000 0.915 15 G HN 0.694 nan 8.290 nan 0.000 0.499 16 T N -0.307 114.027 114.554 -0.366 0.000 2.888 16 T HA 0.668 5.018 4.350 -0.000 0.000 0.284 16 T C -0.686 173.953 174.700 -0.101 0.000 1.017 16 T CA -0.452 61.539 62.100 -0.181 0.000 1.022 16 T CB 1.964 70.749 68.868 -0.139 0.000 1.013 16 T HN 0.893 nan 8.240 nan 0.000 0.465 17 V N 3.571 123.456 119.914 -0.047 0.000 2.443 17 V HA 0.450 4.570 4.120 -0.000 0.000 0.293 17 V C -0.641 175.444 176.094 -0.015 0.000 1.021 17 V CA -0.725 61.556 62.300 -0.031 0.000 0.848 17 V CB 1.411 33.224 31.823 -0.017 0.000 0.998 17 V HN 0.779 nan 8.190 nan 0.000 0.424 18 I N 4.598 125.158 120.570 -0.018 0.000 2.307 18 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 18 I C -0.241 175.873 176.117 -0.004 0.000 1.021 18 I CA 0.169 61.465 61.300 -0.006 0.000 1.224 18 I CB 1.294 39.284 38.000 -0.016 0.000 1.376 18 I HN 0.616 nan 8.210 nan 0.000 0.470 19 D N 3.501 123.904 120.400 0.005 0.000 2.423 19 D HA 0.407 5.047 4.640 -0.000 0.000 0.235 19 D C -0.322 175.992 176.300 0.023 0.000 1.011 19 D CA -0.380 53.601 54.000 -0.031 0.000 0.963 19 D CB 0.815 41.584 40.800 -0.052 0.000 1.349 19 D HN 0.524 nan 8.370 nan 0.000 0.508 20 H N -0.210 118.872 119.070 0.020 0.000 2.819 20 H HA -0.140 4.416 4.556 -0.000 0.000 0.315 20 H C -0.453 174.893 175.328 0.030 0.000 1.242 20 H CA 0.259 56.321 56.048 0.023 0.000 1.157 20 H CB -1.174 28.600 29.762 0.020 0.000 1.451 20 H HN 0.287 nan 8.280 nan 0.000 0.430 21 I N 1.360 121.984 120.570 0.090 0.000 2.441 21 I HA 0.036 4.205 4.170 -0.000 0.000 0.287 21 I C -0.933 175.245 176.117 0.101 0.000 1.049 21 I CA -1.945 59.409 61.300 0.089 0.000 1.381 21 I CB 1.032 39.068 38.000 0.061 0.000 1.409 21 I HN 0.091 nan 8.210 nan 0.000 0.523 22 P HA -0.264 nan 4.420 nan 0.000 0.208 22 P C -0.197 177.154 177.300 0.085 0.000 0.999 22 P CA 1.464 64.624 63.100 0.099 0.000 0.988 22 P CB 0.146 31.905 31.700 0.099 0.000 0.745 23 A N -3.272 119.596 122.820 0.079 0.000 2.259 23 A HA 0.267 4.587 4.320 -0.000 0.000 0.276 23 A C -0.024 177.602 177.584 0.071 0.000 0.938 23 A CA -0.113 51.963 52.037 0.065 0.000 0.750 23 A CB -0.123 18.909 19.000 0.053 0.000 0.919 23 A HN 0.238 nan 8.150 nan 0.000 0.346 24 Q N -0.564 119.278 119.800 0.071 0.000 2.284 24 Q HA -0.269 4.071 4.340 -0.000 0.000 0.205 24 Q C 0.823 176.891 176.000 0.114 0.000 0.682 24 Q CA 2.037 57.892 55.803 0.086 0.000 1.401 24 Q CB -1.646 27.131 28.738 0.065 0.000 1.643 24 Q HN 1.016 nan 8.270 nan 0.000 0.717 25 I N -0.255 120.380 120.570 0.110 0.000 3.030 25 I HA 0.007 4.177 4.170 -0.000 0.000 0.270 25 I C 2.275 178.447 176.117 0.092 0.000 1.211 25 I CA 1.316 62.684 61.300 0.114 0.000 1.479 25 I CB -0.181 37.903 38.000 0.141 0.000 1.105 25 I HN 0.308 nan 8.210 nan 0.000 0.447 26 G N 0.434 109.294 108.800 0.099 0.000 2.480 26 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.216 26 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.216 26 G C 1.714 176.669 174.900 0.092 0.000 1.200 26 G CA 0.780 45.931 45.100 0.085 0.000 0.782 26 G HN 0.366 nan 8.290 nan 0.000 0.554 27 F N 1.698 121.650 119.950 0.002 0.000 2.161 27 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 27 F C 2.574 178.361 175.800 -0.021 0.000 1.089 27 F CA 1.932 59.928 58.000 -0.006 0.000 1.282 27 F CB -0.111 38.885 39.000 -0.007 0.000 1.010 27 F HN 0.133 nan 8.300 nan 0.000 0.485 28 K N 0.532 120.905 120.400 -0.045 0.000 2.032 28 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 28 K C 2.026 178.470 176.600 -0.260 0.000 1.048 28 K CA 1.971 58.160 56.287 -0.163 0.000 0.927 28 K CB -0.457 32.008 32.500 -0.057 0.000 0.712 28 K HN 0.413 nan 8.250 nan 0.000 0.441 29 L N 0.057 121.199 121.223 -0.135 0.000 2.056 29 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 29 L C 2.121 178.975 176.870 -0.028 0.000 1.078 29 L CA 0.518 55.354 54.840 -0.006 0.000 0.749 29 L CB -0.517 41.567 42.059 0.041 0.000 0.901 29 L HN 0.194 nan 8.230 nan 0.000 0.433 30 L N -0.428 120.709 121.223 -0.143 0.000 2.042 30 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 30 L C 2.713 179.435 176.870 -0.245 0.000 1.076 30 L CA 1.609 56.349 54.840 -0.166 0.000 0.749 30 L CB -1.491 40.450 42.059 -0.196 0.000 0.893 30 L HN 0.212 nan 8.230 nan 0.000 0.432 31 S N -0.121 115.310 115.700 -0.449 0.000 2.344 31 S HA -0.163 4.307 4.470 -0.000 0.000 0.217 31 S C 1.939 176.371 174.600 -0.279 0.000 1.033 31 S CA 0.955 58.910 58.200 -0.409 0.000 1.017 31 S CB -0.426 62.473 63.200 -0.503 0.000 0.941 31 S HN 0.197 nan 8.310 nan 0.000 0.430 32 L N 0.307 121.323 121.223 -0.345 0.000 2.042 32 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 32 L C 1.306 177.887 176.870 -0.483 0.000 1.076 32 L CA 1.702 56.236 54.840 -0.510 0.000 0.749 32 L CB -0.911 40.612 42.059 -0.893 0.000 0.893 32 L HN 0.276 nan 8.230 nan 0.000 0.432 33 F N -0.322 119.543 119.950 -0.142 0.000 2.668 33 F HA 0.201 4.728 4.527 -0.000 0.000 0.297 33 F C 0.851 176.607 175.800 -0.073 0.000 1.124 33 F CA -0.740 57.208 58.000 -0.086 0.000 1.353 33 F CB -0.404 38.548 39.000 -0.079 0.000 0.992 33 F HN -0.113 nan 8.300 nan 0.000 0.524 34 K N 1.064 121.487 120.400 0.037 0.000 3.264 34 K HA -0.235 4.084 4.320 -0.000 0.000 0.267 34 K C 0.823 177.432 176.600 0.016 0.000 0.886 34 K CA 0.320 56.608 56.287 0.002 0.000 0.665 34 K CB -1.738 30.762 32.500 0.000 0.000 1.447 34 K HN 0.498 nan 8.250 nan 0.000 0.464 35 L N -0.109 121.122 121.223 0.014 0.000 2.551 35 L HA -0.102 4.238 4.340 -0.000 0.000 0.228 35 L C 2.244 179.107 176.870 -0.011 0.000 1.153 35 L CA 1.506 56.347 54.840 0.002 0.000 0.851 35 L CB -0.516 41.539 42.059 -0.007 0.000 0.959 35 L HN 0.386 nan 8.230 nan 0.000 0.451 36 T N -4.281 110.264 114.554 -0.015 0.000 3.067 36 T HA -0.039 4.311 4.350 -0.000 0.000 0.257 36 T C 1.023 175.718 174.700 -0.008 0.000 1.105 36 T CA 0.090 62.182 62.100 -0.013 0.000 1.104 36 T CB -0.077 68.779 68.868 -0.021 0.000 0.925 36 T HN 0.118 nan 8.240 nan 0.000 0.498 37 E N 2.134 122.330 120.200 -0.006 0.000 2.261 37 E HA 0.253 4.603 4.350 -0.000 0.000 0.308 37 E C -0.719 175.879 176.600 -0.003 0.000 1.400 37 E CA -0.097 56.301 56.400 -0.003 0.000 1.542 37 E CB -0.216 29.483 29.700 -0.001 0.000 1.369 37 E HN 0.406 nan 8.360 nan 0.000 0.493 38 T N -0.706 113.844 114.554 -0.006 0.000 2.896 38 T HA 0.212 4.562 4.350 -0.000 0.000 0.297 38 T C 0.070 174.765 174.700 -0.008 0.000 1.108 38 T CA -0.850 61.245 62.100 -0.009 0.000 1.004 38 T CB 1.498 70.356 68.868 -0.017 0.000 1.159 38 T HN 0.008 nan 8.240 nan 0.000 0.499 39 D N 0.554 120.949 120.400 -0.008 0.000 2.339 39 D HA 0.072 4.712 4.640 -0.000 0.000 0.217 39 D C 0.449 176.742 176.300 -0.012 0.000 1.050 39 D CA 0.249 54.244 54.000 -0.007 0.000 0.856 39 D CB 0.514 41.311 40.800 -0.005 0.000 0.922 39 D HN 0.267 nan 8.370 nan 0.000 0.518 40 Q N 0.619 120.407 119.800 -0.019 0.000 2.417 40 Q HA 0.169 4.509 4.340 -0.000 0.000 0.241 40 Q C 0.277 176.262 176.000 -0.025 0.000 1.008 40 Q CA 0.230 56.017 55.803 -0.027 0.000 0.901 40 Q CB 0.715 29.428 28.738 -0.042 0.000 1.259 40 Q HN -0.025 nan 8.270 nan 0.000 0.489 41 R N 1.497 121.981 120.500 -0.027 0.000 2.401 41 R HA 0.276 4.616 4.340 -0.000 0.000 0.299 41 R C -0.376 175.908 176.300 -0.027 0.000 1.064 41 R CA 0.057 56.144 56.100 -0.021 0.000 1.000 41 R CB 0.195 30.485 30.300 -0.017 0.000 0.973 41 R HN 0.516 nan 8.270 nan 0.000 0.438 42 I N 1.801 122.360 120.570 -0.019 0.000 2.474 42 I HA 0.266 4.436 4.170 -0.000 0.000 0.294 42 I C -0.012 176.100 176.117 -0.009 0.000 1.005 42 I CA -0.496 60.792 61.300 -0.020 0.000 1.113 42 I CB 2.335 40.327 38.000 -0.014 0.000 1.289 42 I HN 0.444 nan 8.210 nan 0.000 0.436 43 T N 6.546 121.094 114.554 -0.010 0.000 2.829 43 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 43 T C -0.386 174.315 174.700 0.001 0.000 0.999 43 T CA -0.423 61.677 62.100 -0.001 0.000 0.983 43 T CB 1.501 70.368 68.868 -0.001 0.000 0.968 43 T HN 0.273 nan 8.240 nan 0.000 0.446 44 I N 1.493 122.069 120.570 0.010 0.000 2.533 44 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 44 I C 0.353 176.478 176.117 0.015 0.000 1.056 44 I CA -1.021 60.288 61.300 0.016 0.000 1.057 44 I CB 2.275 40.297 38.000 0.036 0.000 1.240 44 I HN 0.747 nan 8.210 nan 0.000 0.423 45 G N 5.982 114.787 108.800 0.009 0.000 2.372 45 G HA2 0.726 4.686 3.960 -0.000 0.000 0.323 45 G HA3 0.726 4.686 3.960 -0.000 0.000 0.323 45 G C -1.269 173.636 174.900 0.010 0.000 1.152 45 G CA -0.308 44.795 45.100 0.005 0.000 0.906 45 G HN 0.304 nan 8.290 nan 0.000 0.460 46 L N 1.588 122.818 121.223 0.011 0.000 2.354 46 L HA 0.481 4.821 4.340 -0.000 0.000 0.269 46 L C 0.210 177.084 176.870 0.007 0.000 1.005 46 L CA -0.799 54.050 54.840 0.016 0.000 0.819 46 L CB 1.714 43.784 42.059 0.019 0.000 1.311 46 L HN 0.593 nan 8.230 nan 0.000 0.423 47 N N 2.779 121.485 118.700 0.011 0.000 2.629 47 N HA -0.203 4.537 4.740 -0.000 0.000 0.278 47 N C -1.133 174.380 175.510 0.004 0.000 1.102 47 N CA 0.753 53.809 53.050 0.009 0.000 0.759 47 N CB -0.713 37.777 38.487 0.005 0.000 0.911 47 N HN 0.405 nan 8.380 nan 0.000 0.553 48 L N 1.647 122.870 121.223 -0.001 0.000 2.344 48 L HA 0.478 4.817 4.340 -0.000 0.000 0.272 48 L C -1.517 175.350 176.870 -0.005 0.000 1.035 48 L CA -1.729 53.106 54.840 -0.008 0.000 0.807 48 L CB 1.709 43.755 42.059 -0.021 0.000 1.237 48 L HN 0.045 nan 8.230 nan 0.000 0.442 49 P HA 0.209 nan 4.420 nan 0.000 0.209 49 P C -0.770 176.535 177.300 0.008 0.000 1.843 49 P CA 0.065 63.167 63.100 0.005 0.000 0.985 49 P CB 0.797 32.499 31.700 0.003 0.000 1.904 50 S N -0.155 115.553 115.700 0.014 0.000 4.174 50 S HA 0.551 5.021 4.470 -0.000 0.000 0.210 50 S C 0.729 175.374 174.600 0.074 0.000 1.163 50 S CA -0.229 57.986 58.200 0.024 0.000 1.560 50 S CB -0.573 62.620 63.200 -0.011 0.000 1.473 50 S HN 0.358 nan 8.310 nan 0.000 0.742 51 G N 1.911 110.791 108.800 0.134 0.000 2.568 51 G HA2 0.197 4.157 3.960 -0.000 0.000 0.231 51 G HA3 0.197 4.157 3.960 -0.000 0.000 0.231 51 G C -0.627 174.430 174.900 0.261 0.000 1.261 51 G CA 0.022 45.305 45.100 0.305 0.000 0.855 51 G HN 0.367 nan 8.290 nan 0.000 0.576 52 E N 1.477 121.744 120.200 0.111 0.000 1.944 52 E HA 0.252 4.602 4.350 -0.000 0.000 0.272 52 E C 0.623 177.238 176.600 0.024 0.000 1.195 52 E CA 0.160 56.590 56.400 0.050 0.000 0.926 52 E CB 0.996 30.705 29.700 0.016 0.000 1.051 52 E HN 0.572 nan 8.360 nan 0.000 0.404 53 M N -0.497 119.145 119.600 0.070 0.000 1.643 53 M HA 0.136 4.616 4.480 -0.000 0.000 0.222 53 M C 1.022 177.359 176.300 0.062 0.000 1.060 53 M CA 0.731 56.073 55.300 0.071 0.000 0.920 53 M CB 0.892 33.565 32.600 0.122 0.000 1.774 53 M HN 0.600 nan 8.290 nan 0.000 0.650 54 G N 1.297 110.138 108.800 0.069 0.000 3.141 54 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.205 54 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.205 54 G C -0.180 174.747 174.900 0.044 0.000 1.924 54 G CA -0.412 44.716 45.100 0.047 0.000 1.573 54 G HN 0.289 nan 8.290 nan 0.000 0.591 55 R N 1.308 121.832 120.500 0.040 0.000 2.573 55 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 55 R C -0.069 176.256 176.300 0.043 0.000 1.009 55 R CA 0.079 56.197 56.100 0.031 0.000 1.059 55 R CB 1.391 31.706 30.300 0.025 0.000 1.112 55 R HN 0.717 nan 8.270 nan 0.000 0.517 56 K N -0.553 119.861 120.400 0.024 0.000 2.578 56 K HA 0.435 4.755 4.320 -0.000 0.000 0.287 56 K C -1.619 174.981 176.600 0.000 0.000 1.010 56 K CA -0.978 55.324 56.287 0.025 0.000 0.889 56 K CB 1.081 33.582 32.500 0.001 0.000 1.514 56 K HN 0.189 nan 8.250 nan 0.000 0.424 57 D N -0.113 120.291 120.400 0.007 0.000 2.392 57 D HA 0.633 5.273 4.640 -0.000 0.000 0.246 57 D C -1.005 175.287 176.300 -0.014 0.000 1.013 57 D CA -0.512 53.493 54.000 0.008 0.000 0.993 57 D CB 1.620 42.444 40.800 0.040 0.000 1.219 57 D HN 0.511 nan 8.370 nan 0.000 0.538 58 L N 0.532 121.750 121.223 -0.008 0.000 2.545 58 L HA 0.521 4.861 4.340 -0.000 0.000 0.258 58 L C -1.764 175.103 176.870 -0.006 0.000 0.942 58 L CA -0.492 54.336 54.840 -0.021 0.000 0.855 58 L CB 1.726 43.762 42.059 -0.039 0.000 1.374 58 L HN 0.339 nan 8.230 nan 0.000 0.411 59 I N 3.649 124.212 120.570 -0.010 0.000 2.582 59 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 59 I C -0.980 175.123 176.117 -0.023 0.000 1.066 59 I CA -0.649 60.645 61.300 -0.010 0.000 1.053 59 I CB 2.288 40.283 38.000 -0.009 0.000 1.241 59 I HN 0.472 nan 8.210 nan 0.000 0.421 60 K N 7.202 127.586 120.400 -0.027 0.000 2.463 60 K HA 0.632 4.952 4.320 -0.000 0.000 0.255 60 K C -1.228 175.338 176.600 -0.056 0.000 0.942 60 K CA -0.505 55.757 56.287 -0.043 0.000 0.814 60 K CB 2.461 34.941 32.500 -0.032 0.000 1.122 60 K HN 0.451 nan 8.250 nan 0.000 0.425 61 I N 3.100 123.618 120.570 -0.087 0.000 2.390 61 I HA 0.150 4.320 4.170 -0.000 0.000 0.283 61 I C 0.083 176.110 176.117 -0.151 0.000 1.016 61 I CA -0.599 60.641 61.300 -0.100 0.000 1.151 61 I CB 1.277 39.218 38.000 -0.098 0.000 1.293 61 I HN 0.445 nan 8.210 nan 0.000 0.458 62 E N 5.454 125.578 120.200 -0.126 0.000 2.390 62 E HA 0.141 4.491 4.350 -0.000 0.000 0.261 62 E C 0.303 176.796 176.600 -0.178 0.000 1.076 62 E CA -0.187 56.120 56.400 -0.156 0.000 0.905 62 E CB 0.318 29.957 29.700 -0.102 0.000 0.984 62 E HN 0.558 nan 8.360 nan 0.000 0.427 63 N N 0.040 118.604 118.700 -0.226 0.000 2.732 63 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 63 N C -0.854 174.547 175.510 -0.182 0.000 1.097 63 N CA 0.801 53.741 53.050 -0.184 0.000 0.812 63 N CB -0.612 37.822 38.487 -0.089 0.000 1.148 63 N HN 0.362 nan 8.380 nan 0.000 0.572 64 T N 0.511 114.899 114.554 -0.277 0.000 2.841 64 T HA 0.578 4.927 4.350 -0.000 0.000 0.283 64 T C -0.718 173.780 174.700 -0.338 0.000 1.000 64 T CA -0.297 61.694 62.100 -0.182 0.000 0.977 64 T CB 1.157 69.957 68.868 -0.113 0.000 0.979 64 T HN 0.040 nan 8.240 nan 0.000 0.446 65 F N 3.838 123.775 119.950 -0.022 0.000 2.427 65 F HA 0.553 5.080 4.527 -0.000 0.000 0.348 65 F C -0.416 175.370 175.800 -0.024 0.000 1.125 65 F CA -1.290 56.696 58.000 -0.024 0.000 0.989 65 F CB 1.249 40.235 39.000 -0.023 0.000 1.165 65 F HN 0.330 nan 8.300 nan 0.000 0.442 66 L N 1.170 122.467 121.223 0.123 0.000 2.325 66 L HA 0.952 5.291 4.340 -0.000 0.000 0.278 66 L C -0.175 176.736 176.870 0.069 0.000 1.023 66 L CA -0.588 54.289 54.840 0.062 0.000 0.811 66 L CB 1.547 43.605 42.059 -0.002 0.000 1.249 66 L HN 0.431 nan 8.230 nan 0.000 0.431 67 S N -0.069 115.656 115.700 0.042 0.000 2.655 67 S HA 0.516 4.986 4.470 -0.000 0.000 0.266 67 S C -0.134 174.472 174.600 0.009 0.000 1.149 67 S CA 0.165 58.382 58.200 0.028 0.000 0.818 67 S CB 1.250 64.476 63.200 0.043 0.000 1.130 67 S HN 0.833 nan 8.310 nan 0.000 0.476 68 E N 0.584 120.786 120.200 0.004 0.000 4.088 68 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 68 E C 0.435 177.034 176.600 -0.002 0.000 1.260 68 E CA 2.815 59.215 56.400 -0.000 0.000 2.208 68 E CB -1.360 28.340 29.700 -0.000 0.000 1.870 68 E HN 0.729 nan 8.360 nan 0.000 0.304 69 D N -0.449 119.952 120.400 0.000 0.000 2.194 69 D HA 0.002 4.641 4.640 -0.000 0.000 0.204 69 D C 1.919 178.212 176.300 -0.012 0.000 0.964 69 D CA 1.165 55.166 54.000 0.003 0.000 0.846 69 D CB -0.024 40.784 40.800 0.013 0.000 0.962 69 D HN 0.295 nan 8.370 nan 0.000 0.490 70 Q N 0.134 119.919 119.800 -0.026 0.000 2.084 70 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 70 Q C 2.126 178.052 176.000 -0.124 0.000 0.978 70 Q CA 0.837 56.596 55.803 -0.074 0.000 0.844 70 Q CB 0.070 28.773 28.738 -0.058 0.000 0.898 70 Q HN 0.165 nan 8.270 nan 0.000 0.426 71 V N 1.189 121.059 119.914 -0.073 0.000 2.469 71 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 71 V C 1.136 177.195 176.094 -0.060 0.000 1.064 71 V CA 2.014 64.274 62.300 -0.067 0.000 1.066 71 V CB -0.385 31.423 31.823 -0.025 0.000 0.667 71 V HN 0.334 nan 8.190 nan 0.000 0.461 72 D N -1.046 119.331 120.400 -0.038 0.000 2.277 72 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 72 D C 2.305 178.608 176.300 0.005 0.000 0.962 72 D CA 0.410 54.403 54.000 -0.011 0.000 0.865 72 D CB -0.106 40.696 40.800 0.003 0.000 0.939 72 D HN 0.324 nan 8.370 nan 0.000 0.510 73 Q N -0.078 119.707 119.800 -0.025 0.000 2.291 73 Q HA 0.005 4.345 4.340 -0.000 0.000 0.205 73 Q C 2.022 178.040 176.000 0.030 0.000 0.970 73 Q CA 0.446 56.277 55.803 0.046 0.000 0.876 73 Q CB 0.048 28.798 28.738 0.021 0.000 0.935 73 Q HN 0.430 nan 8.270 nan 0.000 0.455 74 L N -0.284 120.873 121.223 -0.110 0.000 2.465 74 L HA -0.005 4.335 4.340 -0.000 0.000 0.224 74 L C 2.252 179.198 176.870 0.127 0.000 1.145 74 L CA 0.513 55.345 54.840 -0.014 0.000 0.834 74 L CB -0.638 41.364 42.059 -0.095 0.000 0.944 74 L HN 0.041 nan 8.230 nan 0.000 0.451 75 A N 0.409 123.276 122.820 0.078 0.000 1.972 75 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 75 A C 2.280 179.875 177.584 0.019 0.000 1.169 75 A CA 1.258 53.323 52.037 0.046 0.000 0.635 75 A CB -0.473 18.538 19.000 0.018 0.000 0.810 75 A HN 0.402 nan 8.150 nan 0.000 0.446 76 L N -2.141 119.069 121.223 -0.021 0.000 2.291 76 L HA -0.114 4.226 4.340 -0.000 0.000 0.214 76 L C 1.956 178.647 176.870 -0.300 0.000 1.120 76 L CA 1.056 55.768 54.840 -0.213 0.000 0.799 76 L CB -0.109 41.718 42.059 -0.386 0.000 0.925 76 L HN 0.605 nan 8.230 nan 0.000 0.446 77 Y N -1.575 118.787 120.300 0.105 0.000 2.558 77 Y HA 0.365 4.915 4.550 -0.000 0.000 0.273 77 Y C 0.989 176.937 175.900 0.081 0.000 1.100 77 Y CA 0.159 58.320 58.100 0.102 0.000 1.276 77 Y CB 0.352 38.895 38.460 0.138 0.000 1.196 77 Y HN -0.033 nan 8.280 nan 0.000 0.527 78 A N 1.092 124.045 122.820 0.222 0.000 3.127 78 A HA 0.387 4.707 4.320 -0.000 0.000 0.319 78 A C -2.310 175.329 177.584 0.091 0.000 1.104 78 A CA -0.916 51.207 52.037 0.144 0.000 0.802 78 A CB 0.303 19.388 19.000 0.141 0.000 1.193 78 A HN 0.016 nan 8.150 nan 0.000 0.479 79 P HA -0.008 nan 4.420 nan 0.000 0.245 79 P C 0.798 178.115 177.300 0.028 0.000 1.203 79 P CA 0.777 63.898 63.100 0.036 0.000 0.792 79 P CB 0.619 32.330 31.700 0.018 0.000 0.997 80 Q N -0.055 119.767 119.800 0.037 0.000 2.398 80 Q HA 0.279 4.619 4.340 -0.000 0.000 0.204 80 Q C 0.976 177.006 176.000 0.050 0.000 0.932 80 Q CA -0.003 55.814 55.803 0.024 0.000 0.916 80 Q CB -0.518 28.232 28.738 0.019 0.000 1.024 80 Q HN 0.152 nan 8.270 nan 0.000 0.504 81 A N -0.189 122.677 122.820 0.076 0.000 2.429 81 A HA 0.399 4.718 4.320 -0.000 0.000 0.242 81 A C -0.041 177.589 177.584 0.077 0.000 1.088 81 A CA 0.159 52.255 52.037 0.100 0.000 0.784 81 A CB 0.318 19.362 19.000 0.074 0.000 1.038 81 A HN 0.202 nan 8.150 nan 0.000 0.501 82 T N 0.168 114.773 114.554 0.086 0.000 2.863 82 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 82 T C -0.872 173.855 174.700 0.044 0.000 1.009 82 T CA -0.378 61.760 62.100 0.063 0.000 0.989 82 T CB 1.555 70.474 68.868 0.086 0.000 1.004 82 T HN 0.474 nan 8.240 nan 0.000 0.455 83 V N 4.088 124.022 119.914 0.033 0.000 2.325 83 V HA 0.341 4.461 4.120 -0.000 0.000 0.280 83 V C -0.279 175.840 176.094 0.041 0.000 1.016 83 V CA -1.056 61.260 62.300 0.027 0.000 0.818 83 V CB 0.888 32.720 31.823 0.016 0.000 1.019 83 V HN 0.770 nan 8.190 nan 0.000 0.434 84 N N 4.361 123.085 118.700 0.040 0.000 2.529 84 N HA 0.401 5.141 4.740 -0.000 0.000 0.278 84 N C -0.183 175.375 175.510 0.080 0.000 1.146 84 N CA -0.365 52.717 53.050 0.053 0.000 0.980 84 N CB 1.989 40.500 38.487 0.039 0.000 1.124 84 N HN 0.634 nan 8.380 nan 0.000 0.458 85 R N 2.086 122.664 120.500 0.129 0.000 2.480 85 R HA 0.544 4.883 4.340 -0.000 0.000 0.306 85 R C -1.448 175.000 176.300 0.246 0.000 0.958 85 R CA -0.510 55.761 56.100 0.286 0.000 0.861 85 R CB 0.659 31.120 30.300 0.268 0.000 1.171 85 R HN 0.427 nan 8.270 nan 0.000 0.445 86 I N 2.883 123.636 120.570 0.304 0.000 2.498 86 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 86 I C -1.133 175.119 176.117 0.225 0.000 1.032 86 I CA -0.435 60.960 61.300 0.159 0.000 1.073 86 I CB 2.304 40.321 38.000 0.027 0.000 1.251 86 I HN 0.621 nan 8.210 nan 0.000 0.426 87 D N 4.789 125.262 120.400 0.121 0.000 2.896 87 D HA 0.299 4.938 4.640 -0.000 0.000 0.241 87 D C -0.237 176.064 176.300 0.001 0.000 1.188 87 D CA -0.180 53.871 54.000 0.085 0.000 0.879 87 D CB 1.330 42.171 40.800 0.068 0.000 1.553 87 D HN 0.519 nan 8.370 nan 0.000 0.515 88 N N 3.657 122.316 118.700 -0.069 0.000 2.688 88 N HA -0.298 4.442 4.740 -0.000 0.000 0.258 88 N C -0.507 174.989 175.510 -0.023 0.000 1.016 88 N CA 0.411 53.417 53.050 -0.073 0.000 0.747 88 N CB -0.515 37.993 38.487 0.035 0.000 0.895 88 N HN 0.607 nan 8.380 nan 0.000 0.543 89 Y N -2.947 117.379 120.300 0.043 0.000 4.705 89 Y HA -0.293 4.257 4.550 -0.000 0.000 0.226 89 Y C 0.341 176.265 175.900 0.041 0.000 1.039 89 Y CA 1.547 59.671 58.100 0.039 0.000 1.968 89 Y CB -1.208 37.274 38.460 0.037 0.000 1.614 89 Y HN 0.360 nan 8.280 nan 0.000 0.619 90 E N -0.457 119.794 120.200 0.086 0.000 2.248 90 E HA 0.443 4.793 4.350 -0.000 0.000 0.267 90 E C -0.352 176.283 176.600 0.059 0.000 0.877 90 E CA -0.899 55.548 56.400 0.079 0.000 0.759 90 E CB 2.220 31.964 29.700 0.075 0.000 1.182 90 E HN -0.122 nan 8.360 nan 0.000 0.418 91 V N 3.674 123.623 119.914 0.058 0.000 2.357 91 V HA -0.072 4.048 4.120 -0.000 0.000 0.239 91 V C 1.514 177.637 176.094 0.047 0.000 1.168 91 V CA 0.513 62.846 62.300 0.055 0.000 1.262 91 V CB -0.192 31.659 31.823 0.048 0.000 1.314 91 V HN 0.505 nan 8.190 nan 0.000 0.486 92 V N 3.842 123.785 119.914 0.048 0.000 3.305 92 V HA 0.279 4.398 4.120 -0.000 0.000 0.269 92 V C 1.108 177.211 176.094 0.014 0.000 1.157 92 V CA 1.482 63.795 62.300 0.022 0.000 1.157 92 V CB -0.160 31.665 31.823 0.004 0.000 0.772 92 V HN 0.802 nan 8.190 nan 0.000 0.498 93 G N -0.116 108.705 108.800 0.035 0.000 2.753 93 G HA2 0.556 4.515 3.960 -0.000 0.000 0.297 93 G HA3 0.556 4.515 3.960 -0.000 0.000 0.297 93 G C -1.381 173.544 174.900 0.042 0.000 1.430 93 G CA -0.658 44.459 45.100 0.028 0.000 1.040 93 G HN 0.121 nan 8.290 nan 0.000 0.530 94 K N 1.170 121.588 120.400 0.030 0.000 2.668 94 K HA 0.580 4.900 4.320 -0.000 0.000 0.246 94 K C -0.906 175.709 176.600 0.025 0.000 0.976 94 K CA -0.428 55.879 56.287 0.033 0.000 0.902 94 K CB 1.693 34.211 32.500 0.030 0.000 1.172 94 K HN 0.504 nan 8.250 nan 0.000 0.452 95 S N 2.357 118.073 115.700 0.027 0.000 2.689 95 S HA 0.667 5.136 4.470 -0.000 0.000 0.306 95 S C -1.137 173.474 174.600 0.019 0.000 1.104 95 S CA -0.814 57.398 58.200 0.020 0.000 0.973 95 S CB 0.908 64.120 63.200 0.019 0.000 1.121 95 S HN 0.571 nan 8.310 nan 0.000 0.523 96 R N 0.795 121.303 120.500 0.013 0.000 2.808 96 R HA 0.486 4.826 4.340 -0.000 0.000 0.272 96 R C -3.004 173.301 176.300 0.008 0.000 0.995 96 R CA -2.070 54.038 56.100 0.014 0.000 0.917 96 R CB 0.995 31.302 30.300 0.011 0.000 1.217 96 R HN 0.396 nan 8.270 nan 0.000 0.471 97 P HA 0.174 nan 4.420 nan 0.000 0.278 97 P C -0.851 176.451 177.300 0.004 0.000 1.238 97 P CA -0.234 62.869 63.100 0.005 0.000 0.794 97 P CB 1.114 32.819 31.700 0.009 0.000 0.955 98 S N 1.875 117.576 115.700 0.001 0.000 2.569 98 S HA 0.435 4.905 4.470 -0.000 0.000 0.280 98 S C -0.883 173.716 174.600 -0.002 0.000 1.111 98 S CA -0.728 57.471 58.200 -0.002 0.000 0.887 98 S CB 0.390 63.589 63.200 -0.002 0.000 1.095 98 S HN 0.194 nan 8.310 nan 0.000 0.476 99 L N 5.224 126.442 121.223 -0.008 0.000 2.513 99 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 99 L C -1.472 175.401 176.870 0.004 0.000 1.187 99 L CA -0.762 54.073 54.840 -0.008 0.000 0.895 99 L CB -0.083 41.961 42.059 -0.024 0.000 1.147 99 L HN 0.646 nan 8.230 nan 0.000 0.483 100 P HA 0.158 nan 4.420 nan 0.000 0.277 100 P C 0.117 177.433 177.300 0.027 0.000 1.271 100 P CA -0.404 62.711 63.100 0.026 0.000 0.795 100 P CB 0.731 32.458 31.700 0.044 0.000 1.101 101 E N -0.495 119.722 120.200 0.029 0.000 2.340 101 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 101 E C 0.699 177.326 176.600 0.045 0.000 0.996 101 E CA 0.109 56.526 56.400 0.028 0.000 0.869 101 E CB 0.397 30.107 29.700 0.017 0.000 0.835 101 E HN 0.270 nan 8.360 nan 0.000 0.493 102 R N 0.545 121.079 120.500 0.057 0.000 2.744 102 R HA 0.556 4.896 4.340 -0.000 0.000 0.279 102 R C -1.327 175.041 176.300 0.112 0.000 0.977 102 R CA -0.640 55.506 56.100 0.077 0.000 0.906 102 R CB 1.916 32.247 30.300 0.051 0.000 1.197 102 R HN 0.033 nan 8.270 nan 0.000 0.463 103 I N 2.784 123.452 120.570 0.164 0.000 2.448 103 I HA 0.246 4.416 4.170 -0.000 0.000 0.281 103 I C -0.980 175.268 176.117 0.219 0.000 1.027 103 I CA -0.597 60.823 61.300 0.201 0.000 1.111 103 I CB 1.899 40.029 38.000 0.218 0.000 1.236 103 I HN 0.502 nan 8.210 nan 0.000 0.452 104 D N 5.076 125.585 120.400 0.182 0.000 2.277 104 D HA 0.368 5.008 4.640 -0.000 0.000 0.250 104 D C 0.710 177.105 176.300 0.158 0.000 1.032 104 D CA -0.174 53.921 54.000 0.158 0.000 0.947 104 D CB 0.700 41.568 40.800 0.114 0.000 1.159 104 D HN 0.475 nan 8.370 nan 0.000 0.460 105 N N -0.328 118.455 118.700 0.137 0.000 2.806 105 N HA -0.237 4.503 4.740 -0.000 0.000 0.224 105 N C 1.120 176.668 175.510 0.064 0.000 0.837 105 N CA 1.011 54.118 53.050 0.095 0.000 1.394 105 N CB -0.761 37.764 38.487 0.063 0.000 0.940 105 N HN 0.235 nan 8.380 nan 0.000 0.601 106 V N 1.141 121.086 119.914 0.053 0.000 2.951 106 V HA 0.099 4.218 4.120 -0.000 0.000 0.255 106 V C 1.312 177.413 176.094 0.011 0.000 1.088 106 V CA 0.911 63.182 62.300 -0.048 0.000 1.109 106 V CB -0.025 31.712 31.823 -0.144 0.000 0.724 106 V HN 0.131 nan 8.190 nan 0.000 0.471 107 L N -1.112 120.167 121.223 0.094 0.000 2.365 107 L HA 0.537 4.877 4.340 -0.000 0.000 0.267 107 L C -0.671 176.273 176.870 0.123 0.000 1.033 107 L CA -0.472 54.391 54.840 0.038 0.000 0.802 107 L CB 1.830 43.811 42.059 -0.129 0.000 1.267 107 L HN -0.216 nan 8.230 nan 0.000 0.457 108 V N 0.213 120.158 119.914 0.051 0.000 2.577 108 V HA 0.181 4.301 4.120 -0.000 0.000 0.303 108 V C -0.491 175.688 176.094 0.142 0.000 1.042 108 V CA -0.836 61.551 62.300 0.145 0.000 0.872 108 V CB 1.879 33.757 31.823 0.092 0.000 0.998 108 V HN 0.873 nan 8.190 nan 0.000 0.423 109 C N 8.685 128.183 119.300 0.329 0.000 2.648 109 C HA 0.244 4.703 4.460 -0.000 0.000 0.415 109 C C -0.235 174.814 174.990 0.097 0.000 1.366 109 C CA -0.764 58.452 59.018 0.330 0.000 1.756 109 C CB 0.390 28.294 27.740 0.274 0.000 2.549 109 C HN 0.820 nan 8.230 nan 0.000 0.597 110 P HA -0.044 nan 4.420 nan 0.000 0.236 110 P C -0.047 177.134 177.300 -0.199 0.000 1.177 110 P CA 0.692 63.579 63.100 -0.355 0.000 0.773 110 P CB -0.191 31.121 31.700 -0.647 0.000 0.878 111 N N 1.157 119.831 118.700 -0.044 0.000 2.402 111 N HA 0.025 4.764 4.740 -0.000 0.000 0.252 111 N C 1.036 176.706 175.510 0.267 0.000 1.118 111 N CA 0.059 53.227 53.050 0.197 0.000 0.945 111 N CB 0.349 39.079 38.487 0.405 0.000 1.147 111 N HN -0.118 nan 8.380 nan 0.000 0.495 112 S N 2.497 118.293 115.700 0.160 0.000 2.507 112 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 112 S C 1.286 175.989 174.600 0.172 0.000 0.988 112 S CA 0.373 58.646 58.200 0.122 0.000 0.944 112 S CB -0.168 63.031 63.200 -0.001 0.000 0.762 112 S HN 0.595 nan 8.310 nan 0.000 0.526 113 N N 0.770 119.561 118.700 0.152 0.000 2.398 113 N HA 0.121 4.861 4.740 -0.000 0.000 0.188 113 N C 0.120 175.700 175.510 0.117 0.000 1.122 113 N CA -0.303 52.818 53.050 0.118 0.000 0.866 113 N CB -0.313 38.226 38.487 0.086 0.000 0.970 113 N HN 0.496 nan 8.380 nan 0.000 0.462 114 C N 0.315 119.695 119.300 0.133 0.000 2.657 114 C HA 0.074 4.534 4.460 -0.000 0.000 0.420 114 C C 2.242 177.182 174.990 -0.082 0.000 1.323 114 C CA -0.565 58.453 59.018 0.000 0.000 1.894 114 C CB -0.961 26.736 27.740 -0.072 0.000 2.681 114 C HN 0.467 nan 8.230 nan 0.000 0.613 115 I N 4.252 124.751 120.570 -0.120 0.000 2.761 115 I HA -0.053 4.117 4.170 -0.000 0.000 0.261 115 I C 2.405 178.354 176.117 -0.280 0.000 1.198 115 I CA 1.930 63.141 61.300 -0.148 0.000 1.482 115 I CB 0.009 37.938 38.000 -0.119 0.000 1.100 115 I HN 0.883 nan 8.210 nan 0.000 0.445 116 S N -1.367 114.069 115.700 -0.440 0.000 2.469 116 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 116 S C 1.819 176.231 174.600 -0.314 0.000 0.998 116 S CA 1.114 59.015 58.200 -0.499 0.000 0.957 116 S CB -1.003 61.915 63.200 -0.470 0.000 0.764 116 S HN 0.630 nan 8.310 nan 0.000 0.514 117 H N 1.693 120.713 119.070 -0.084 0.000 2.307 117 H HA 0.253 4.809 4.556 -0.000 0.000 0.303 117 H C 2.414 177.710 175.328 -0.053 0.000 1.073 117 H CA 1.115 57.135 56.048 -0.047 0.000 1.338 117 H CB -0.255 29.490 29.762 -0.028 0.000 1.389 117 H HN 0.567 nan 8.280 nan 0.000 0.503 118 A N 0.516 123.366 122.820 0.050 0.000 2.235 118 A HA -0.003 4.317 4.320 -0.000 0.000 0.208 118 A C 0.256 177.822 177.584 -0.029 0.000 1.172 118 A CA 0.587 52.630 52.037 0.010 0.000 0.786 118 A CB 0.118 19.120 19.000 0.004 0.000 0.804 118 A HN 0.304 nan 8.150 nan 0.000 0.479 119 E N -0.528 119.632 120.200 -0.066 0.000 2.393 119 E HA 0.288 4.638 4.350 -0.000 0.000 0.273 119 E C -2.684 173.877 176.600 -0.065 0.000 0.918 119 E CA -1.956 54.400 56.400 -0.073 0.000 0.773 119 E CB 1.100 30.732 29.700 -0.114 0.000 1.275 119 E HN -0.036 nan 8.360 nan 0.000 0.451 120 P HA 0.034 nan 4.420 nan 0.000 0.249 120 P C -0.015 177.276 177.300 -0.017 0.000 1.686 120 P CA 0.208 63.294 63.100 -0.023 0.000 0.873 120 P CB -0.474 31.220 31.700 -0.011 0.000 1.828 121 V N -3.273 116.618 119.914 -0.039 0.000 2.864 121 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 121 V C 0.062 176.159 176.094 0.006 0.000 1.073 121 V CA -0.972 61.325 62.300 -0.005 0.000 0.956 121 V CB 1.900 33.699 31.823 -0.039 0.000 1.023 121 V HN -0.034 nan 8.190 nan 0.000 0.435 122 S N 2.469 118.207 115.700 0.064 0.000 2.565 122 S HA 0.490 4.959 4.470 -0.000 0.000 0.274 122 S C 0.502 175.176 174.600 0.122 0.000 1.309 122 S CA -0.176 58.070 58.200 0.077 0.000 1.043 122 S CB 1.071 64.318 63.200 0.078 0.000 0.939 122 S HN 1.336 nan 8.310 nan 0.000 0.504 123 S N 1.981 117.751 115.700 0.116 0.000 2.579 123 S HA 0.487 4.957 4.470 -0.000 0.000 0.275 123 S C 0.020 174.689 174.600 0.115 0.000 1.345 123 S CA -0.601 57.687 58.200 0.146 0.000 1.031 123 S CB 0.884 64.232 63.200 0.246 0.000 0.892 123 S HN 0.569 nan 8.310 nan 0.000 0.529 124 S N 0.722 116.387 115.700 -0.058 0.000 2.566 124 S HA 0.652 5.121 4.470 -0.000 0.000 0.273 124 S C -1.933 172.432 174.600 -0.392 0.000 1.157 124 S CA -0.748 57.409 58.200 -0.072 0.000 0.938 124 S CB 0.339 63.483 63.200 -0.094 0.000 1.087 124 S HN 0.578 nan 8.310 nan 0.000 0.474 125 F N 2.621 122.607 119.950 0.060 0.000 2.518 125 F HA 0.663 5.190 4.527 -0.000 0.000 0.323 125 F C 0.561 176.384 175.800 0.038 0.000 1.129 125 F CA -0.616 57.421 58.000 0.062 0.000 0.920 125 F CB 1.849 40.902 39.000 0.087 0.000 1.160 125 F HN 0.728 nan 8.300 nan 0.000 0.440 126 A N 3.312 126.193 122.820 0.102 0.000 2.488 126 A HA 0.556 4.876 4.320 -0.000 0.000 0.249 126 A C -0.365 177.289 177.584 0.117 0.000 1.083 126 A CA -0.293 51.791 52.037 0.078 0.000 0.768 126 A CB 0.051 19.067 19.000 0.027 0.000 1.017 126 A HN 0.551 nan 8.150 nan 0.000 0.496 127 V N 3.309 123.274 119.914 0.085 0.000 2.716 127 V HA 0.797 4.917 4.120 -0.000 0.000 0.304 127 V C 0.275 176.388 176.094 0.031 0.000 1.053 127 V CA -0.454 61.885 62.300 0.065 0.000 0.984 127 V CB 1.342 33.193 31.823 0.047 0.000 1.021 127 V HN 1.182 nan 8.190 nan 0.000 0.467 128 R N 1.701 122.208 120.500 0.012 0.000 2.690 128 R HA 0.625 4.965 4.340 -0.000 0.000 0.269 128 R C -0.921 175.366 176.300 -0.020 0.000 1.037 128 R CA -1.165 54.933 56.100 -0.002 0.000 0.877 128 R CB 1.030 31.332 30.300 0.004 0.000 1.255 128 R HN 0.467 nan 8.270 nan 0.000 0.467 129 K N 1.863 122.249 120.400 -0.022 0.000 4.823 129 K HA -0.136 4.184 4.320 -0.000 0.000 0.357 129 K C -0.799 175.773 176.600 -0.047 0.000 1.055 129 K CA 0.102 56.373 56.287 -0.027 0.000 1.110 129 K CB -0.121 32.368 32.500 -0.019 0.000 1.617 129 K HN 0.655 nan 8.250 nan 0.000 0.424 130 R N 1.492 121.966 120.500 -0.042 0.000 2.523 130 R HA -0.065 4.274 4.340 -0.000 0.000 0.281 130 R C 1.541 177.812 176.300 -0.048 0.000 0.969 130 R CA 1.113 57.183 56.100 -0.049 0.000 1.093 130 R CB 0.166 30.446 30.300 -0.033 0.000 0.917 130 R HN 0.792 nan 8.270 nan 0.000 0.408 131 A N 3.188 125.971 122.820 -0.062 0.000 4.510 131 A HA -0.404 3.916 4.320 -0.000 0.000 0.257 131 A C 1.381 178.948 177.584 -0.028 0.000 0.737 131 A CA 2.356 54.365 52.037 -0.046 0.000 1.045 131 A CB -1.530 17.454 19.000 -0.028 0.000 0.980 131 A HN 0.944 nan 8.150 nan 0.000 0.628 132 N N -1.170 117.516 118.700 -0.023 0.000 2.416 132 N HA 0.306 5.046 4.740 -0.000 0.000 0.177 132 N C -0.330 175.183 175.510 0.004 0.000 1.036 132 N CA 1.035 54.082 53.050 -0.006 0.000 0.901 132 N CB 0.079 38.563 38.487 -0.005 0.000 0.976 132 N HN 0.481 nan 8.380 nan 0.000 0.444 133 D N -0.119 120.270 120.400 -0.020 0.000 2.956 133 D HA -0.057 4.583 4.640 -0.000 0.000 0.172 133 D C -0.848 175.434 176.300 -0.030 0.000 1.072 133 D CA -0.152 53.832 54.000 -0.027 0.000 1.205 133 D CB -0.743 40.125 40.800 0.115 0.000 0.555 133 D HN 0.127 nan 8.370 nan 0.000 0.529 134 I N 0.104 120.555 120.570 -0.199 0.000 3.099 134 I HA -0.094 4.076 4.170 -0.000 0.000 0.255 134 I C 1.076 177.185 176.117 -0.013 0.000 0.976 134 I CA 1.261 62.434 61.300 -0.212 0.000 2.390 134 I CB -1.253 36.448 38.000 -0.499 0.000 0.873 134 I HN 0.454 nan 8.210 nan 0.000 0.376 135 A N 8.368 131.200 122.820 0.019 0.000 2.337 135 A HA 0.866 5.186 4.320 -0.000 0.000 0.329 135 A C -0.377 177.261 177.584 0.091 0.000 1.146 135 A CA -0.682 51.400 52.037 0.075 0.000 0.800 135 A CB 1.368 20.399 19.000 0.052 0.000 1.220 135 A HN 0.658 nan 8.150 nan 0.000 0.472 136 L N 1.827 123.142 121.223 0.153 0.000 2.356 136 L HA 0.534 4.873 4.340 -0.000 0.000 0.277 136 L C -0.030 177.067 176.870 0.380 0.000 0.996 136 L CA -0.505 54.481 54.840 0.244 0.000 0.822 136 L CB 1.983 44.124 42.059 0.137 0.000 1.256 136 L HN 0.780 nan 8.230 nan 0.000 0.413 137 K N 2.689 123.294 120.400 0.342 0.000 2.235 137 K HA 0.369 4.689 4.320 -0.000 0.000 0.266 137 K C -0.699 175.967 176.600 0.111 0.000 0.980 137 K CA -0.533 55.881 56.287 0.212 0.000 0.849 137 K CB 1.632 34.169 32.500 0.062 0.000 1.098 137 K HN 0.695 nan 8.250 nan 0.000 0.445 138 C N 4.935 124.253 119.300 0.029 0.000 2.653 138 C HA 0.087 4.547 4.460 -0.000 0.000 0.421 138 C C 1.877 176.701 174.990 -0.276 0.000 1.334 138 C CA -0.072 58.708 59.018 -0.396 0.000 1.885 138 C CB -0.091 27.601 27.740 -0.080 0.000 2.645 138 C HN 1.145 nan 8.230 nan 0.000 0.601 139 K N 2.914 123.071 120.400 -0.405 0.000 2.103 139 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 139 K C 0.954 177.294 176.600 -0.434 0.000 1.048 139 K CA 2.163 58.205 56.287 -0.408 0.000 0.930 139 K CB -0.159 32.002 32.500 -0.564 0.000 0.716 139 K HN 0.891 nan 8.250 nan 0.000 0.444 140 Y N 0.065 120.270 120.300 -0.159 0.000 2.163 140 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 140 Y C 2.743 178.602 175.900 -0.067 0.000 1.112 140 Y CA 1.122 59.161 58.100 -0.102 0.000 1.104 140 Y CB -0.611 37.784 38.460 -0.108 0.000 1.016 140 Y HN 0.351 nan 8.280 nan 0.000 0.497 141 C N -0.075 119.297 119.300 0.121 0.000 2.539 141 C HA 0.158 4.618 4.460 -0.000 0.000 0.268 141 C C 0.790 175.800 174.990 0.034 0.000 1.395 141 C CA -0.043 59.025 59.018 0.083 0.000 1.757 141 C CB -1.440 26.370 27.740 0.117 0.000 1.851 141 C HN 0.658 nan 8.230 nan 0.000 0.545 142 E N 0.353 120.552 120.200 -0.002 0.000 2.440 142 E HA -0.173 4.177 4.350 -0.000 0.000 0.246 142 E C -0.589 175.975 176.600 -0.059 0.000 1.165 142 E CA 0.577 56.955 56.400 -0.037 0.000 0.726 142 E CB -0.861 28.814 29.700 -0.041 0.000 1.271 142 E HN 0.706 nan 8.360 nan 0.000 0.397 143 K N 1.169 121.525 120.400 -0.073 0.000 2.156 143 K HA 0.311 4.631 4.320 -0.000 0.000 0.271 143 K C -0.012 176.321 176.600 -0.445 0.000 0.995 143 K CA -0.317 55.803 56.287 -0.278 0.000 0.890 143 K CB 1.458 33.772 32.500 -0.311 0.000 1.073 143 K HN 0.159 nan 8.250 nan 0.000 0.454 144 E N 2.797 122.712 120.200 -0.475 0.000 2.156 144 E HA 0.354 4.704 4.350 -0.000 0.000 0.279 144 E C -1.097 175.201 176.600 -0.503 0.000 0.965 144 E CA -0.404 55.801 56.400 -0.326 0.000 0.789 144 E CB 0.566 30.179 29.700 -0.145 0.000 1.098 144 E HN 0.239 nan 8.360 nan 0.000 0.397 145 F N 1.044 121.053 119.950 0.099 0.000 2.654 145 F HA 0.371 4.898 4.527 0.000 0.000 0.334 145 F C 0.386 176.218 175.800 0.053 0.000 1.078 145 F CA -0.977 57.062 58.000 0.065 0.000 0.986 145 F CB 1.675 40.709 39.000 0.056 0.000 1.362 145 F HN 0.253 nan 8.300 nan 0.000 0.498 146 S N 0.303 116.155 115.700 0.253 0.000 2.525 146 S HA 0.158 4.627 4.470 -0.000 0.000 0.278 146 S C 1.206 175.883 174.600 0.129 0.000 1.234 146 S CA -0.588 57.712 58.200 0.167 0.000 1.058 146 S CB 0.193 63.452 63.200 0.098 0.000 0.983 146 S HN 0.762 nan 8.310 nan 0.000 0.495 147 H N 5.990 125.063 119.070 0.004 0.000 2.353 147 H HA -0.149 4.406 4.556 -0.000 0.000 0.298 147 H C 1.510 176.798 175.328 -0.067 0.000 1.103 147 H CA 2.261 58.276 56.048 -0.055 0.000 1.293 147 H CB -0.977 28.743 29.762 -0.070 0.000 1.372 147 H HN 0.792 nan 8.280 nan 0.000 0.501 148 N N 1.539 119.808 118.700 -0.719 0.000 2.166 148 N HA -0.109 4.630 4.740 -0.000 0.000 0.186 148 N C 2.020 177.399 175.510 -0.219 0.000 1.019 148 N CA 1.467 54.224 53.050 -0.489 0.000 0.856 148 N CB -0.685 37.545 38.487 -0.427 0.000 0.993 148 N HN 0.266 nan 8.380 nan 0.000 0.426 149 V N 1.466 121.297 119.914 -0.139 0.000 2.307 149 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 149 V C 2.650 178.661 176.094 -0.137 0.000 1.045 149 V CA 1.131 63.374 62.300 -0.095 0.000 1.024 149 V CB -0.333 31.480 31.823 -0.018 0.000 0.651 149 V HN 0.114 nan 8.190 nan 0.000 0.449 150 V N -0.627 119.193 119.914 -0.157 0.000 2.548 150 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 150 V C 2.181 178.174 176.094 -0.169 0.000 1.055 150 V CA 1.442 63.606 62.300 -0.226 0.000 1.065 150 V CB -0.414 31.207 31.823 -0.336 0.000 0.681 150 V HN 0.420 nan 8.190 nan 0.000 0.462 151 L N -0.097 121.042 121.223 -0.140 0.000 2.376 151 L HA 0.013 4.353 4.340 -0.000 0.000 0.219 151 L C 2.454 179.287 176.870 -0.062 0.000 1.133 151 L CA 1.218 56.004 54.840 -0.090 0.000 0.816 151 L CB -0.506 41.489 42.059 -0.107 0.000 0.933 151 L HN 0.301 nan 8.230 nan 0.000 0.449 152 A N -0.626 122.144 122.820 -0.083 0.000 1.874 152 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 152 A C 0.961 178.513 177.584 -0.053 0.000 1.189 152 A CA 1.502 53.503 52.037 -0.060 0.000 0.615 152 A CB -0.204 18.755 19.000 -0.068 0.000 0.830 152 A HN 0.530 nan 8.150 nan 0.000 0.443 153 N N 0.000 118.655 118.700 -0.075 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 153 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667