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 2hgu_1_M DATA FIRST_RESID 2 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKLEV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.660 176.600 0.099 0.000 0.988 2 K CA 0.000 56.310 56.287 0.039 0.000 0.838 2 K CB 0.000 32.522 32.500 0.037 0.000 1.064 3 T N -0.172 114.477 114.554 0.159 0.000 6.176 3 T HA -0.081 4.269 4.350 0.000 0.000 0.303 3 T C -0.210 174.690 174.700 0.333 0.000 0.859 3 T CA 1.266 63.484 62.100 0.195 0.000 1.146 3 T CB -0.444 68.518 68.868 0.157 0.000 0.871 3 T HN 0.567 nan 8.240 nan 0.000 0.256 4 Y N -0.004 120.312 120.300 0.026 0.000 2.997 4 Y HA -0.052 4.498 4.550 0.000 0.000 0.116 4 Y C 0.238 176.148 175.900 0.017 0.000 2.091 4 Y CA -0.650 57.462 58.100 0.020 0.000 1.039 4 Y CB -2.232 36.248 38.460 0.034 0.000 1.645 4 Y HN 0.568 nan 8.280 nan 0.000 0.338 5 V N 1.149 121.084 119.914 0.034 0.000 2.637 5 V HA 0.546 4.666 4.120 0.000 0.000 0.296 5 V C -1.436 174.653 176.094 -0.008 0.000 1.046 5 V CA -1.875 60.439 62.300 0.022 0.000 1.066 5 V CB 0.829 32.651 31.823 -0.002 0.000 0.968 5 V HN 0.237 nan 8.190 nan 0.000 0.483 6 P HA 0.033 nan 4.420 nan 0.000 0.273 6 P C 0.016 177.292 177.300 -0.040 0.000 1.248 6 P CA 0.085 63.168 63.100 -0.029 0.000 0.817 6 P CB 0.382 32.078 31.700 -0.007 0.000 0.995 7 K N -0.424 119.949 120.400 -0.046 0.000 2.311 7 K HA 0.257 4.577 4.320 0.000 0.000 0.206 7 K C 0.502 177.089 176.600 -0.021 0.000 1.056 7 K CA 0.466 56.728 56.287 -0.041 0.000 1.051 7 K CB -0.164 32.308 32.500 -0.047 0.000 1.299 7 K HN 0.259 nan 8.250 nan 0.000 0.461 8 Q N -0.245 119.548 119.800 -0.011 0.000 2.736 8 Q HA 0.176 4.516 4.340 0.000 0.000 0.273 8 Q C -1.534 174.474 176.000 0.014 0.000 0.948 8 Q CA -0.258 55.547 55.803 0.003 0.000 0.854 8 Q CB 1.921 30.658 28.738 -0.003 0.000 1.569 8 Q HN 0.494 nan 8.270 nan 0.000 0.405 9 V N 0.885 120.817 119.914 0.031 0.000 3.527 9 V HA -0.203 3.917 4.120 0.000 0.000 0.280 9 V C 0.097 176.221 176.094 0.050 0.000 1.401 9 V CA 1.700 64.031 62.300 0.051 0.000 1.419 9 V CB -0.739 31.114 31.823 0.050 0.000 0.830 9 V HN 0.773 nan 8.190 nan 0.000 0.367 10 E N 6.953 127.192 120.200 0.065 0.000 2.923 10 E HA 0.438 4.788 4.350 0.000 0.000 0.266 10 E C -2.391 174.269 176.600 0.101 0.000 1.157 10 E CA -1.603 54.833 56.400 0.060 0.000 0.795 10 E CB 1.759 31.472 29.700 0.021 0.000 1.454 10 E HN 0.755 nan 8.360 nan 0.000 0.386 11 P HA 0.418 nan 4.420 nan 0.000 0.280 11 P C -1.097 176.369 177.300 0.277 0.000 1.272 11 P CA -0.658 62.606 63.100 0.272 0.000 0.819 11 P CB 1.056 33.105 31.700 0.581 0.000 1.122 12 R N 0.618 121.238 120.500 0.200 0.000 2.937 12 R HA 0.188 4.528 4.340 0.000 0.000 0.273 12 R C -2.227 174.181 176.300 0.180 0.000 1.176 12 R CA -0.408 55.855 56.100 0.272 0.000 1.132 12 R CB -0.280 30.085 30.300 0.108 0.000 1.270 12 R HN 0.571 nan 8.270 nan 0.000 0.425 13 W N 4.458 125.774 121.300 0.027 0.000 2.294 13 W HA 0.565 5.225 4.660 0.000 0.000 0.314 13 W C -0.537 175.988 176.519 0.010 0.000 1.044 13 W CA -0.863 56.510 57.345 0.047 0.000 1.284 13 W CB 2.197 31.641 29.460 -0.028 0.000 1.231 13 W HN 0.213 nan 8.180 nan 0.000 0.419 14 V N 5.204 125.202 119.914 0.141 0.000 2.823 14 V HA 0.522 4.642 4.120 0.000 0.000 0.312 14 V C 0.011 176.131 176.094 0.045 0.000 1.072 14 V CA -0.957 61.384 62.300 0.069 0.000 0.937 14 V CB 1.942 33.785 31.823 0.034 0.000 1.013 14 V HN 0.367 nan 8.190 nan 0.000 0.430 15 L N 2.444 123.675 121.223 0.014 0.000 2.286 15 L HA 0.903 5.243 4.340 0.000 0.000 0.265 15 L C -1.218 175.707 176.870 0.092 0.000 1.012 15 L CA -0.946 53.917 54.840 0.040 0.000 0.818 15 L CB 1.729 43.698 42.059 -0.151 0.000 1.337 15 L HN 0.376 nan 8.230 nan 0.000 0.438 16 I N -0.852 119.809 120.570 0.152 0.000 2.769 16 I HA 0.369 4.539 4.170 0.000 0.000 0.298 16 I C 0.380 176.583 176.117 0.144 0.000 1.128 16 I CA -0.449 60.920 61.300 0.114 0.000 1.031 16 I CB 1.603 39.641 38.000 0.063 0.000 1.235 16 I HN 0.680 nan 8.210 nan 0.000 0.423 17 D N 3.991 124.450 120.400 0.099 0.000 2.173 17 D HA -0.062 4.578 4.640 0.000 0.000 0.205 17 D C 1.288 177.618 176.300 0.049 0.000 1.002 17 D CA 2.919 56.960 54.000 0.069 0.000 0.881 17 D CB 0.229 41.054 40.800 0.042 0.000 1.062 17 D HN 0.906 nan 8.370 nan 0.000 0.459 18 A N -0.787 122.054 122.820 0.036 0.000 2.230 18 A HA -0.211 4.109 4.320 0.000 0.000 0.241 18 A C 0.485 178.079 177.584 0.018 0.000 1.316 18 A CA 0.843 52.895 52.037 0.025 0.000 1.118 18 A CB -2.039 16.977 19.000 0.027 0.000 1.305 18 A HN 0.665 nan 8.150 nan 0.000 0.640 19 E N 1.464 121.673 120.200 0.015 0.000 2.680 19 E HA 0.198 4.548 4.350 0.000 0.000 0.278 19 E C 1.362 177.970 176.600 0.012 0.000 1.018 19 E CA 1.927 58.335 56.400 0.012 0.000 0.991 19 E CB -0.237 29.468 29.700 0.009 0.000 1.006 19 E HN 2.535 nan 8.360 nan 0.000 0.464 20 G N 3.753 112.560 108.800 0.012 0.000 2.507 20 G HA2 -0.385 3.575 3.960 0.000 0.000 0.240 20 G HA3 -0.385 3.575 3.960 0.000 0.000 0.240 20 G C 0.375 175.282 174.900 0.011 0.000 1.119 20 G CA 0.830 45.937 45.100 0.011 0.000 0.664 20 G HN 0.633 nan 8.290 nan 0.000 0.516 21 K N 0.629 121.037 120.400 0.012 0.000 2.181 21 K HA 0.442 4.762 4.320 0.000 0.000 0.239 21 K C 0.709 177.316 176.600 0.010 0.000 1.073 21 K CA 0.758 57.052 56.287 0.012 0.000 0.839 21 K CB 0.122 32.630 32.500 0.013 0.000 1.116 21 K HN 0.352 nan 8.250 nan 0.000 0.518 22 T N 0.262 114.822 114.554 0.009 0.000 2.758 22 T HA 0.290 4.640 4.350 0.000 0.000 0.285 22 T C 1.162 175.866 174.700 0.007 0.000 0.981 22 T CA -0.835 61.270 62.100 0.008 0.000 0.965 22 T CB 0.131 69.004 68.868 0.007 0.000 0.927 22 T HN 0.508 nan 8.240 nan 0.000 0.448 23 L N 4.675 125.903 121.223 0.008 0.000 2.451 23 L HA -0.180 4.160 4.340 0.000 0.000 0.249 23 L C 2.759 179.632 176.870 0.006 0.000 1.106 23 L CA 1.717 56.562 54.840 0.009 0.000 0.821 23 L CB -1.677 40.387 42.059 0.009 0.000 0.966 23 L HN 0.806 nan 8.230 nan 0.000 0.414 24 G N 0.094 108.896 108.800 0.004 0.000 2.777 24 G HA2 -0.367 3.593 3.960 0.000 0.000 0.217 24 G HA3 -0.367 3.593 3.960 0.000 0.000 0.217 24 G C 1.404 176.305 174.900 0.002 0.000 1.295 24 G CA 2.116 47.218 45.100 0.002 0.000 0.800 24 G HN 0.682 nan 8.290 nan 0.000 0.637 25 R N 0.059 120.559 120.500 0.001 0.000 2.224 25 R HA -0.240 4.100 4.340 0.000 0.000 0.251 25 R C 2.407 178.709 176.300 0.003 0.000 1.123 25 R CA 2.279 58.380 56.100 0.002 0.000 0.944 25 R CB -1.341 28.961 30.300 0.003 0.000 0.910 25 R HN 0.426 nan 8.270 nan 0.000 0.440 26 L N 0.633 121.859 121.223 0.004 0.000 2.043 26 L HA -0.084 4.256 4.340 0.000 0.000 0.212 26 L C 2.515 179.385 176.870 0.000 0.000 1.075 26 L CA 2.119 56.961 54.840 0.004 0.000 0.752 26 L CB -1.119 40.943 42.059 0.005 0.000 0.891 26 L HN 0.445 nan 8.230 nan 0.000 0.432 27 A N -0.792 122.028 122.820 -0.000 0.000 1.851 27 A HA -0.308 4.013 4.320 0.000 0.000 0.216 27 A C 2.421 180.004 177.584 -0.001 0.000 1.195 27 A CA 3.302 55.338 52.037 -0.002 0.000 0.622 27 A CB -1.655 17.347 19.000 0.004 0.000 0.831 27 A HN 0.668 nan 8.150 nan 0.000 0.444 28 T N -0.946 113.608 114.554 0.001 0.000 2.668 28 T HA -0.349 4.001 4.350 0.000 0.000 0.265 28 T C 1.762 176.464 174.700 0.003 0.000 1.041 28 T CA 2.294 64.395 62.100 0.002 0.000 1.160 28 T CB -0.640 68.228 68.868 0.001 0.000 0.857 28 T HN 0.588 nan 8.240 nan 0.000 0.455 29 K N 0.490 120.892 120.400 0.003 0.000 1.965 29 K HA -0.022 4.298 4.320 0.000 0.000 0.220 29 K C 2.302 178.900 176.600 -0.002 0.000 1.046 29 K CA 1.713 58.003 56.287 0.005 0.000 0.974 29 K CB -0.633 31.870 32.500 0.005 0.000 0.738 29 K HN 0.289 nan 8.250 nan 0.000 0.444 30 I N 1.727 122.289 120.570 -0.012 0.000 2.188 30 I HA -0.405 3.765 4.170 0.000 0.000 0.246 30 I C 2.302 178.400 176.117 -0.031 0.000 1.033 30 I CA 1.909 63.190 61.300 -0.030 0.000 1.307 30 I CB -0.855 37.117 38.000 -0.046 0.000 1.005 30 I HN 0.339 nan 8.210 nan 0.000 0.421 31 A N 0.089 122.899 122.820 -0.017 0.000 2.021 31 A HA -0.320 4.000 4.320 0.000 0.000 0.206 31 A C 2.377 179.962 177.584 0.002 0.000 1.210 31 A CA 3.376 55.410 52.037 -0.005 0.000 0.733 31 A CB -1.640 17.363 19.000 0.005 0.000 0.839 31 A HN 0.462 nan 8.150 nan 0.000 0.495 32 T N 0.704 115.265 114.554 0.012 0.000 2.751 32 T HA -0.226 4.124 4.350 0.000 0.000 0.268 32 T C 1.759 176.487 174.700 0.047 0.000 1.045 32 T CA 1.408 63.523 62.100 0.025 0.000 1.142 32 T CB -0.589 68.295 68.868 0.026 0.000 0.851 32 T HN 0.408 nan 8.240 nan 0.000 0.474 33 L N 1.042 122.282 121.223 0.029 0.000 1.943 33 L HA -0.011 4.329 4.340 0.000 0.000 0.215 33 L C 0.873 177.743 176.870 0.001 0.000 1.074 33 L CA 1.667 56.518 54.840 0.018 0.000 0.759 33 L CB -1.309 40.742 42.059 -0.014 0.000 0.888 33 L HN 0.268 nan 8.230 nan 0.000 0.433 34 L N 2.310 123.513 121.223 -0.033 0.000 3.036 34 L HA -0.094 4.246 4.340 0.000 0.000 0.304 34 L C 1.177 178.034 176.870 -0.023 0.000 1.203 34 L CA 0.571 55.373 54.840 -0.064 0.000 1.194 34 L CB -0.670 41.336 42.059 -0.090 0.000 1.517 34 L HN 0.258 nan 8.230 nan 0.000 0.423 35 R N 0.559 121.060 120.500 0.001 0.000 2.697 35 R HA 0.642 4.982 4.340 0.000 0.000 0.262 35 R C 1.296 177.621 176.300 0.042 0.000 1.255 35 R CA 0.362 56.496 56.100 0.056 0.000 1.136 35 R CB 0.165 30.543 30.300 0.130 0.000 1.169 35 R HN 0.562 nan 8.270 nan 0.000 0.594 36 G N -0.692 108.165 108.800 0.095 0.000 4.081 36 G HA2 -0.058 3.902 3.960 0.000 0.000 0.192 36 G HA3 -0.058 3.902 3.960 0.000 0.000 0.192 36 G C -0.671 174.338 174.900 0.180 0.000 0.917 36 G CA -0.481 44.676 45.100 0.095 0.000 0.915 36 G HN 0.226 nan 8.290 nan 0.000 0.330 37 K N 1.552 122.046 120.400 0.158 0.000 2.357 37 K HA 0.729 5.049 4.320 0.000 0.000 0.251 37 K C 0.014 176.718 176.600 0.172 0.000 1.069 37 K CA -0.577 55.801 56.287 0.153 0.000 0.994 37 K CB 0.544 33.039 32.500 -0.007 0.000 1.411 37 K HN 0.377 nan 8.250 nan 0.000 0.450 38 H N 0.008 119.299 119.070 0.368 0.000 1.834 38 H HA -0.024 4.532 4.556 0.000 0.000 0.119 38 H C -0.367 175.445 175.328 0.806 0.000 0.995 38 H CA 0.365 56.685 56.048 0.452 0.000 0.440 38 H CB 0.364 30.236 29.762 0.183 0.000 0.377 38 H HN 0.517 nan 8.280 nan 0.000 0.238 39 R N 1.311 122.250 120.500 0.732 0.000 2.867 39 R HA 0.638 4.978 4.340 0.000 0.000 0.227 39 R C -2.558 173.263 176.300 -0.797 0.000 1.372 39 R CA -1.617 54.525 56.100 0.069 0.000 1.083 39 R CB 0.267 30.575 30.300 0.013 0.000 1.596 39 R HN -0.067 nan 8.270 nan 0.000 0.522 40 P HA 0.109 nan 4.420 nan 0.000 0.281 40 P C -1.089 175.817 177.300 -0.657 0.000 1.286 40 P CA 0.394 62.988 63.100 -0.843 0.000 0.772 40 P CB 0.517 31.980 31.700 -0.395 0.000 0.862 41 D N 0.991 120.875 120.400 -0.860 0.000 3.027 41 D HA -0.092 4.548 4.640 0.000 0.000 0.219 41 D C -0.635 175.617 176.300 -0.080 0.000 1.110 41 D CA 0.440 54.262 54.000 -0.298 0.000 0.841 41 D CB -1.911 38.806 40.800 -0.138 0.000 1.096 41 D HN 0.474 nan 8.370 nan 0.000 0.435 42 W N 1.872 123.201 121.300 0.048 0.000 2.476 42 W HA 0.341 5.001 4.660 0.000 0.000 0.338 42 W C 0.974 177.506 176.519 0.022 0.000 1.328 42 W CA 0.107 57.472 57.345 0.034 0.000 1.300 42 W CB -0.643 28.834 29.460 0.028 0.000 1.252 42 W HN 0.083 nan 8.180 nan 0.000 0.568 43 T N -0.198 114.479 114.554 0.206 0.000 2.661 43 T HA 0.259 4.609 4.350 0.000 0.000 0.303 43 T C -1.883 172.861 174.700 0.075 0.000 1.658 43 T CA -0.893 61.285 62.100 0.130 0.000 0.974 43 T CB 1.219 70.163 68.868 0.126 0.000 1.857 43 T HN 0.132 nan 8.240 nan 0.000 0.475 44 P HA -0.238 nan 4.420 nan 0.000 0.207 44 P C 0.771 178.089 177.300 0.030 0.000 1.115 44 P CA 2.074 65.195 63.100 0.034 0.000 0.956 44 P CB -0.604 31.113 31.700 0.028 0.000 0.774 45 N N -0.442 118.276 118.700 0.029 0.000 2.760 45 N HA 0.008 4.748 4.740 0.000 0.000 0.200 45 N C 0.897 176.422 175.510 0.025 0.000 1.306 45 N CA 0.644 53.709 53.050 0.024 0.000 0.957 45 N CB -0.595 37.907 38.487 0.025 0.000 1.041 45 N HN 0.172 nan 8.380 nan 0.000 0.448 46 V N -3.071 116.860 119.914 0.029 0.000 0.688 46 V HA 0.011 4.131 4.120 0.000 0.000 0.092 46 V C -0.800 175.322 176.094 0.047 0.000 0.827 46 V CA -0.506 61.809 62.300 0.025 0.000 3.108 46 V CB -1.438 30.393 31.823 0.014 0.000 0.218 46 V HN 0.557 nan 8.190 nan 0.000 0.145 47 A N 0.003 122.846 122.820 0.039 0.000 3.033 47 A HA 0.324 4.644 4.320 0.000 0.000 0.262 47 A C 0.041 177.656 177.584 0.051 0.000 1.301 47 A CA 1.548 53.612 52.037 0.045 0.000 0.727 47 A CB -1.451 17.598 19.000 0.082 0.000 1.094 47 A HN 2.346 nan 8.150 nan 0.000 0.374 48 M N -2.169 117.444 119.600 0.021 0.000 7.319 48 M HA -0.135 4.345 4.480 0.000 0.000 0.553 48 M C 1.773 178.038 176.300 -0.058 0.000 0.480 48 M CA 2.311 57.608 55.300 -0.004 0.000 1.311 48 M CB -1.286 31.328 32.600 0.022 0.000 0.421 48 M HN 2.653 nan 8.290 nan 0.000 0.580 49 G N 0.005 108.763 108.800 -0.069 0.000 2.307 49 G HA2 -0.098 3.861 3.960 0.000 0.000 0.210 49 G HA3 -0.098 3.861 3.960 0.000 0.000 0.210 49 G C -0.395 174.386 174.900 -0.199 0.000 1.005 49 G CA 0.548 45.572 45.100 -0.127 0.000 0.634 49 G HN 1.079 nan 8.290 nan 0.000 0.496 50 D N -1.134 119.137 120.400 -0.215 0.000 10.820 50 D HA -0.144 4.496 4.640 0.000 0.000 0.345 50 D C -0.720 175.311 176.300 -0.447 0.000 3.128 50 D CA 1.242 55.100 54.000 -0.236 0.000 2.682 50 D CB -0.697 40.013 40.800 -0.149 0.000 1.197 50 D HN 0.288 nan 8.370 nan 0.000 0.939 51 F N 1.030 120.582 119.950 -0.663 0.000 2.334 51 F HA 0.380 4.907 4.527 0.000 0.000 0.367 51 F C 0.635 176.199 175.800 -0.392 0.000 1.115 51 F CA -0.608 56.947 58.000 -0.740 0.000 1.116 51 F CB 1.557 39.486 39.000 -1.785 0.000 1.230 51 F HN 0.115 nan 8.300 nan 0.000 0.484 52 V N 6.297 126.126 119.914 -0.143 0.000 2.370 52 V HA 0.614 4.734 4.120 0.000 0.000 0.283 52 V C -1.091 175.011 176.094 0.013 0.000 1.023 52 V CA -0.485 61.783 62.300 -0.053 0.000 0.857 52 V CB 1.493 33.264 31.823 -0.088 0.000 0.985 52 V HN 0.380 nan 8.190 nan 0.000 0.443 53 V N 7.577 127.554 119.914 0.105 0.000 2.370 53 V HA 0.464 4.584 4.120 0.000 0.000 0.283 53 V C 0.033 176.258 176.094 0.218 0.000 1.023 53 V CA -0.323 62.102 62.300 0.208 0.000 0.857 53 V CB 1.790 33.811 31.823 0.330 0.000 0.985 53 V HN 0.714 nan 8.190 nan 0.000 0.443 54 V N 6.220 126.234 119.914 0.167 0.000 2.630 54 V HA 0.593 4.713 4.120 0.000 0.000 0.305 54 V C -0.049 176.167 176.094 0.203 0.000 1.046 54 V CA -0.233 62.158 62.300 0.153 0.000 0.934 54 V CB 2.212 34.055 31.823 0.033 0.000 1.003 54 V HN 0.595 nan 8.190 nan 0.000 0.451 55 V N 3.551 123.551 119.914 0.143 0.000 3.126 55 V HA 0.528 4.648 4.120 0.000 0.000 0.314 55 V C 0.239 176.345 176.094 0.018 0.000 1.138 55 V CA -0.891 61.444 62.300 0.058 0.000 1.034 55 V CB 2.158 33.867 31.823 -0.190 0.000 1.075 55 V HN 0.982 nan 8.190 nan 0.000 0.442 56 N N 1.268 119.979 118.700 0.018 0.000 2.716 56 N HA -0.228 4.512 4.740 0.000 0.000 0.250 56 N C 1.085 176.608 175.510 0.021 0.000 1.033 56 N CA 0.898 53.957 53.050 0.015 0.000 0.727 56 N CB -0.606 37.880 38.487 -0.002 0.000 0.950 56 N HN 0.900 nan 8.380 nan 0.000 0.541 57 A N -0.303 122.534 122.820 0.028 0.000 2.178 57 A HA -0.159 4.161 4.320 0.000 0.000 0.218 57 A C 1.378 178.972 177.584 0.017 0.000 1.157 57 A CA 1.429 53.475 52.037 0.016 0.000 0.689 57 A CB -0.007 18.991 19.000 -0.003 0.000 0.787 57 A HN 0.666 nan 8.150 nan 0.000 0.465 58 D N 0.005 120.419 120.400 0.023 0.000 2.252 58 D HA -0.048 4.592 4.640 0.000 0.000 0.289 58 D C 0.371 176.683 176.300 0.020 0.000 1.161 58 D CA 0.156 54.171 54.000 0.025 0.000 1.060 58 D CB -0.492 40.324 40.800 0.028 0.000 1.143 58 D HN 0.304 nan 8.370 nan 0.000 0.519 59 K N -0.116 120.295 120.400 0.019 0.000 3.371 59 K HA -0.215 4.105 4.320 0.000 0.000 0.263 59 K C 0.025 176.634 176.600 0.015 0.000 0.829 59 K CA 0.427 56.723 56.287 0.015 0.000 0.606 59 K CB -1.838 30.669 32.500 0.013 0.000 1.552 59 K HN 0.353 nan 8.250 nan 0.000 0.465 60 I N 0.836 121.416 120.570 0.016 0.000 2.612 60 I HA 0.157 4.327 4.170 0.000 0.000 0.295 60 I C 1.039 177.165 176.117 0.014 0.000 1.011 60 I CA -0.815 60.494 61.300 0.015 0.000 1.326 60 I CB 0.954 38.964 38.000 0.016 0.000 1.427 60 I HN 0.214 nan 8.210 nan 0.000 0.537 61 R N 2.994 123.501 120.500 0.012 0.000 2.459 61 R HA 0.517 4.857 4.340 0.000 0.000 0.281 61 R C -1.172 175.134 176.300 0.011 0.000 1.050 61 R CA -0.562 55.545 56.100 0.011 0.000 1.055 61 R CB 1.449 31.755 30.300 0.010 0.000 1.045 61 R HN 0.331 nan 8.270 nan 0.000 0.495 62 V N 2.149 122.070 119.914 0.011 0.000 2.409 62 V HA 0.054 4.174 4.120 0.000 0.000 0.291 62 V C 1.195 177.294 176.094 0.008 0.000 1.020 62 V CA -0.615 61.691 62.300 0.010 0.000 0.848 62 V CB 1.482 33.312 31.823 0.012 0.000 0.990 62 V HN 1.052 nan 8.190 nan 0.000 0.430 63 T N 0.444 115.002 114.554 0.006 0.000 3.056 63 T HA -0.187 4.163 4.350 0.000 0.000 0.267 63 T C 1.491 176.193 174.700 0.004 0.000 1.196 63 T CA 1.568 63.670 62.100 0.004 0.000 1.108 63 T CB -0.576 68.294 68.868 0.003 0.000 0.766 63 T HN 1.809 nan 8.240 nan 0.000 0.623 64 G N -0.081 108.722 108.800 0.005 0.000 2.201 64 G HA2 -0.247 3.713 3.960 0.000 0.000 0.212 64 G HA3 -0.247 3.713 3.960 0.000 0.000 0.212 64 G C 0.711 175.614 174.900 0.005 0.000 0.994 64 G CA 0.317 45.420 45.100 0.005 0.000 0.644 64 G HN 0.508 nan 8.290 nan 0.000 0.508 65 K N 0.955 121.358 120.400 0.005 0.000 1.987 65 K HA 0.136 4.456 4.320 0.000 0.000 0.222 65 K C 1.319 177.924 176.600 0.008 0.000 1.029 65 K CA 1.082 57.373 56.287 0.006 0.000 1.011 65 K CB -0.363 32.140 32.500 0.005 0.000 0.769 65 K HN 0.526 nan 8.250 nan 0.000 0.444 66 K N 1.508 121.914 120.400 0.010 0.000 4.470 66 K HA -0.251 4.069 4.320 0.000 0.000 0.427 66 K C -0.867 175.740 176.600 0.012 0.000 0.889 66 K CA 0.745 57.040 56.287 0.013 0.000 0.920 66 K CB -0.653 31.855 32.500 0.013 0.000 1.953 66 K HN 0.470 nan 8.250 nan 0.000 0.290 67 L N 2.439 123.671 121.223 0.014 0.000 2.649 67 L HA -0.144 4.196 4.340 0.000 0.000 0.719 67 L C -0.679 176.199 176.870 0.012 0.000 1.174 67 L CA 1.724 56.572 54.840 0.014 0.000 1.384 67 L CB -1.106 40.961 42.059 0.013 0.000 2.099 67 L HN 1.150 nan 8.230 nan 0.000 0.951 68 E N 1.771 121.979 120.200 0.013 0.000 2.713 68 E HA 0.000 4.350 4.350 0.000 0.000 0.242 68 E C -1.098 175.508 176.600 0.011 0.000 1.067 68 E CA 0.209 56.616 56.400 0.012 0.000 0.936 68 E CB 0.001 29.706 29.700 0.009 0.000 1.031 68 E HN 0.597 nan 8.360 nan 0.000 0.414 69 Q N 0.478 120.286 119.800 0.014 0.000 2.643 69 Q HA 0.362 4.702 4.340 0.000 0.000 0.225 69 Q C -1.314 174.699 176.000 0.022 0.000 0.786 69 Q CA -0.731 55.078 55.803 0.011 0.000 0.953 69 Q CB 0.808 29.548 28.738 0.004 0.000 1.517 69 Q HN -0.119 nan 8.270 nan 0.000 0.457 70 K N 2.412 122.831 120.400 0.031 0.000 2.376 70 K HA 0.540 4.860 4.320 0.000 0.000 0.257 70 K C -0.334 176.307 176.600 0.068 0.000 0.939 70 K CA -0.694 55.624 56.287 0.051 0.000 0.809 70 K CB 1.867 34.401 32.500 0.056 0.000 1.121 70 K HN 0.668 nan 8.250 nan 0.000 0.425 71 I N 4.037 124.660 120.570 0.088 0.000 2.452 71 I HA 0.072 4.242 4.170 0.000 0.000 0.287 71 I C 0.598 176.837 176.117 0.204 0.000 1.079 71 I CA -0.440 60.933 61.300 0.121 0.000 1.387 71 I CB -0.160 37.954 38.000 0.191 0.000 1.404 71 I HN 0.579 nan 8.210 nan 0.000 0.522 72 Y N 6.262 126.606 120.300 0.074 0.000 2.376 72 Y HA 0.555 5.105 4.550 0.000 0.000 0.325 72 Y C -0.149 175.817 175.900 0.110 0.000 1.199 72 Y CA -0.828 57.316 58.100 0.074 0.000 1.206 72 Y CB 1.789 40.275 38.460 0.042 0.000 1.229 72 Y HN 0.590 nan 8.280 nan 0.000 0.480 73 T N 3.116 118.070 114.554 0.666 0.000 3.160 73 T HA 0.244 4.594 4.350 0.000 0.000 0.346 73 T C -0.639 174.287 174.700 0.376 0.000 1.027 73 T CA -0.926 61.507 62.100 0.554 0.000 1.287 73 T CB 0.461 69.596 68.868 0.444 0.000 0.997 73 T HN 0.913 nan 8.240 nan 0.000 0.518 74 R N 2.518 123.156 120.500 0.230 0.000 4.394 74 R HA 0.212 4.552 4.340 0.000 0.000 0.257 74 R C 0.022 176.415 176.300 0.156 0.000 1.727 74 R CA -0.528 55.577 56.100 0.007 0.000 1.497 74 R CB -0.465 29.602 30.300 -0.389 0.000 1.406 74 R HN 0.659 nan 8.270 nan 0.000 0.745 75 Y N 0.117 120.428 120.300 0.019 0.000 2.151 75 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 75 Y C 1.236 177.123 175.900 -0.023 0.000 1.166 75 Y CA 0.723 58.827 58.100 0.007 0.000 1.163 75 Y CB -0.913 37.554 38.460 0.011 0.000 0.974 75 Y HN 0.185 nan 8.280 nan 0.000 0.511 76 S N 0.488 116.304 115.700 0.194 0.000 4.609 76 S HA -0.214 4.256 4.470 0.000 0.000 0.546 76 S C 1.680 176.320 174.600 0.067 0.000 1.001 76 S CA 0.267 58.514 58.200 0.078 0.000 1.031 76 S CB -0.456 62.762 63.200 0.031 0.000 1.782 76 S HN 0.731 nan 8.310 nan 0.000 0.374 77 G N 1.772 110.618 108.800 0.076 0.000 2.503 77 G HA2 -0.049 3.911 3.960 0.000 0.000 0.221 77 G HA3 -0.049 3.911 3.960 0.000 0.000 0.221 77 G C 0.168 175.170 174.900 0.171 0.000 1.131 77 G CA 1.632 46.790 45.100 0.096 0.000 0.756 77 G HN 0.969 nan 8.290 nan 0.000 0.572 78 Y N -2.548 117.759 120.300 0.011 0.000 2.888 78 Y HA 0.210 4.760 4.550 0.000 0.000 0.405 78 Y C -2.285 173.610 175.900 -0.008 0.000 1.129 78 Y CA -1.620 56.481 58.100 0.002 0.000 1.572 78 Y CB -0.077 38.386 38.460 0.005 0.000 1.548 78 Y HN 0.010 nan 8.280 nan 0.000 0.567 79 P HA -0.170 nan 4.420 nan 0.000 0.015 79 P C 0.118 177.459 177.300 0.069 0.000 0.556 79 P CA 2.045 65.202 63.100 0.095 0.000 1.034 79 P CB -0.712 31.003 31.700 0.025 0.000 1.906 80 G N -0.972 107.869 108.800 0.068 0.000 3.286 80 G HA2 0.682 4.642 3.960 0.000 0.000 0.166 80 G HA3 0.682 4.642 3.960 0.000 0.000 0.166 80 G C -0.041 174.864 174.900 0.008 0.000 1.155 80 G CA 0.106 45.228 45.100 0.037 0.000 0.871 80 G HN 0.415 nan 8.290 nan 0.000 0.637 81 G N -1.006 107.788 108.800 -0.011 0.000 2.448 81 G HA2 0.495 4.455 3.960 0.000 0.000 0.324 81 G HA3 0.495 4.455 3.960 0.000 0.000 0.324 81 G C -0.126 174.725 174.900 -0.081 0.000 1.203 81 G CA -0.500 44.578 45.100 -0.036 0.000 0.954 81 G HN 0.320 nan 8.290 nan 0.000 0.480 82 L N 0.781 121.921 121.223 -0.137 0.000 2.685 82 L HA 0.234 4.574 4.340 0.000 0.000 0.233 82 L C 1.158 177.919 176.870 -0.181 0.000 1.173 82 L CA 0.186 54.838 54.840 -0.313 0.000 0.961 82 L CB -0.838 40.994 42.059 -0.377 0.000 1.217 82 L HN 0.672 nan 8.230 nan 0.000 0.478 83 K N 2.177 122.544 120.400 -0.056 0.000 3.969 83 K HA -0.215 4.105 4.320 0.000 0.000 0.431 83 K C -0.012 176.621 176.600 0.055 0.000 0.915 83 K CA 0.999 57.294 56.287 0.014 0.000 0.849 83 K CB -0.075 32.461 32.500 0.059 0.000 1.903 83 K HN 0.254 nan 8.250 nan 0.000 0.283 84 K N 4.056 124.482 120.400 0.044 0.000 2.292 84 K HA 0.269 4.589 4.320 0.000 0.000 0.270 84 K C -0.566 176.070 176.600 0.061 0.000 1.062 84 K CA -0.617 55.711 56.287 0.069 0.000 0.916 84 K CB 0.597 33.125 32.500 0.046 0.000 1.166 84 K HN 0.262 nan 8.250 nan 0.000 0.458 85 I N 5.439 126.057 120.570 0.081 0.000 2.390 85 I HA 0.262 4.432 4.170 0.000 0.000 0.283 85 I C -2.389 173.765 176.117 0.061 0.000 1.016 85 I CA -2.529 58.807 61.300 0.060 0.000 1.151 85 I CB 1.204 39.240 38.000 0.060 0.000 1.293 85 I HN 0.301 nan 8.210 nan 0.000 0.458 86 P HA 0.055 nan 4.420 nan 0.000 0.269 86 P C 1.305 178.631 177.300 0.043 0.000 1.217 86 P CA -0.315 62.809 63.100 0.040 0.000 0.783 86 P CB 0.564 32.281 31.700 0.029 0.000 0.898 87 L N -0.234 121.013 121.223 0.040 0.000 2.043 87 L HA -0.235 4.105 4.340 0.000 0.000 0.212 87 L C 1.481 178.374 176.870 0.039 0.000 1.075 87 L CA 1.809 56.676 54.840 0.044 0.000 0.752 87 L CB -1.135 40.946 42.059 0.035 0.000 0.891 87 L HN 0.122 nan 8.230 nan 0.000 0.432 88 E N 1.947 122.165 120.200 0.030 0.000 1.998 88 E HA -0.269 4.081 4.350 0.000 0.000 0.221 88 E C 2.093 178.710 176.600 0.028 0.000 1.018 88 E CA 2.261 58.676 56.400 0.026 0.000 0.891 88 E CB -0.555 29.157 29.700 0.020 0.000 0.807 88 E HN 0.619 nan 8.360 nan 0.000 0.523 89 K N 0.939 121.353 120.400 0.023 0.000 2.160 89 K HA -0.207 4.113 4.320 0.000 0.000 0.206 89 K C 1.942 178.556 176.600 0.024 0.000 1.047 89 K CA 1.512 57.810 56.287 0.019 0.000 0.930 89 K CB -0.544 31.963 32.500 0.011 0.000 0.720 89 K HN 0.153 nan 8.250 nan 0.000 0.450 90 M N 2.565 122.185 119.600 0.035 0.000 2.539 90 M HA -0.198 4.282 4.480 0.000 0.000 0.265 90 M C 2.356 178.694 176.300 0.065 0.000 1.064 90 M CA 1.840 57.170 55.300 0.050 0.000 1.077 90 M CB -1.137 31.505 32.600 0.071 0.000 1.246 90 M HN 0.314 nan 8.290 nan 0.000 0.470 91 L N -0.496 120.767 121.223 0.066 0.000 2.042 91 L HA -0.094 4.246 4.340 0.000 0.000 0.210 91 L C 2.450 179.361 176.870 0.068 0.000 1.076 91 L CA 1.709 56.593 54.840 0.072 0.000 0.749 91 L CB -1.954 40.137 42.059 0.054 0.000 0.893 91 L HN 0.373 nan 8.230 nan 0.000 0.432 92 A N -0.265 122.583 122.820 0.047 0.000 2.148 92 A HA -0.184 4.136 4.320 0.000 0.000 0.222 92 A C 2.209 179.821 177.584 0.046 0.000 1.161 92 A CA 2.465 54.525 52.037 0.039 0.000 0.662 92 A CB -0.904 18.111 19.000 0.025 0.000 0.799 92 A HN 0.631 nan 8.150 nan 0.000 0.466 93 T N -2.621 111.965 114.554 0.053 0.000 3.114 93 T HA 0.169 4.519 4.350 0.000 0.000 0.240 93 T C 0.605 175.452 174.700 0.246 0.000 0.983 93 T CA 0.548 62.680 62.100 0.054 0.000 1.151 93 T CB 0.026 68.832 68.868 -0.104 0.000 0.974 93 T HN 0.658 nan 8.240 nan 0.000 0.442 94 H N 1.269 120.358 119.070 0.032 0.000 2.511 94 H HA 0.204 4.760 4.556 0.000 0.000 0.228 94 H C -1.901 173.443 175.328 0.026 0.000 1.424 94 H CA -1.816 54.250 56.048 0.030 0.000 1.321 94 H CB 1.561 31.342 29.762 0.031 0.000 1.720 94 H HN 0.175 nan 8.280 nan 0.000 0.512 95 P HA -0.258 nan 4.420 nan 0.000 0.215 95 P C 1.569 178.893 177.300 0.039 0.000 1.153 95 P CA 1.334 64.477 63.100 0.071 0.000 0.853 95 P CB 0.467 32.199 31.700 0.053 0.000 0.788 96 E N 0.876 121.078 120.200 0.004 0.000 2.049 96 E HA -0.232 4.118 4.350 0.000 0.000 0.198 96 E C 1.996 178.562 176.600 -0.056 0.000 1.007 96 E CA 1.248 57.612 56.400 -0.059 0.000 0.809 96 E CB -0.963 28.669 29.700 -0.112 0.000 0.749 96 E HN 0.148 nan 8.360 nan 0.000 0.450 97 R N 1.070 121.551 120.500 -0.032 0.000 2.080 97 R HA -0.067 4.273 4.340 0.000 0.000 0.236 97 R C 2.806 179.138 176.300 0.052 0.000 1.137 97 R CA 1.250 57.352 56.100 0.002 0.000 0.943 97 R CB -1.603 28.735 30.300 0.063 0.000 0.846 97 R HN 0.216 nan 8.270 nan 0.000 0.431 98 V N 2.662 122.627 119.914 0.085 0.000 2.230 98 V HA -0.359 3.761 4.120 0.000 0.000 0.256 98 V C 2.574 178.719 176.094 0.086 0.000 1.064 98 V CA 2.573 64.933 62.300 0.100 0.000 1.050 98 V CB -1.254 30.614 31.823 0.074 0.000 0.666 98 V HN 0.329 nan 8.190 nan 0.000 0.457 99 L N -0.911 120.336 121.223 0.040 0.000 2.042 99 L HA -0.135 4.205 4.340 0.000 0.000 0.210 99 L C 2.247 179.135 176.870 0.030 0.000 1.076 99 L CA 2.066 56.919 54.840 0.021 0.000 0.749 99 L CB -1.400 40.650 42.059 -0.016 0.000 0.893 99 L HN 0.253 nan 8.230 nan 0.000 0.432 100 E N 0.415 120.619 120.200 0.007 0.000 2.082 100 E HA -0.374 3.976 4.350 0.000 0.000 0.215 100 E C 2.267 178.981 176.600 0.189 0.000 1.048 100 E CA 2.471 58.885 56.400 0.024 0.000 0.869 100 E CB -0.703 29.006 29.700 0.015 0.000 0.773 100 E HN 0.802 nan 8.360 nan 0.000 0.466 101 H N -0.519 118.607 119.070 0.093 0.000 2.353 101 H HA -0.164 4.392 4.556 0.000 0.000 0.298 101 H C 2.049 177.413 175.328 0.061 0.000 1.103 101 H CA 1.220 57.313 56.048 0.075 0.000 1.293 101 H CB 0.070 29.854 29.762 0.036 0.000 1.372 101 H HN 0.261 nan 8.280 nan 0.000 0.501 102 A N 0.475 123.402 122.820 0.179 0.000 1.873 102 A HA -0.230 4.090 4.320 0.000 0.000 0.218 102 A C 2.664 180.309 177.584 0.101 0.000 1.193 102 A CA 2.352 54.440 52.037 0.086 0.000 0.629 102 A CB -1.309 17.719 19.000 0.048 0.000 0.826 102 A HN 0.440 nan 8.150 nan 0.000 0.447 103 V N 0.254 120.234 119.914 0.109 0.000 2.220 103 V HA -0.393 3.727 4.120 0.000 0.000 0.250 103 V C 2.207 178.463 176.094 0.270 0.000 1.056 103 V CA 2.923 65.291 62.300 0.112 0.000 1.016 103 V CB -1.342 30.452 31.823 -0.049 0.000 0.639 103 V HN 0.743 nan 8.190 nan 0.000 0.446 104 K N 1.386 122.095 120.400 0.516 0.000 2.152 104 K HA -0.005 4.315 4.320 0.000 0.000 0.206 104 K C 2.331 179.000 176.600 0.114 0.000 1.048 104 K CA 1.650 58.117 56.287 0.300 0.000 0.933 104 K CB -1.330 31.099 32.500 -0.117 0.000 0.721 104 K HN 0.581 nan 8.250 nan 0.000 0.447 105 G N 1.931 110.804 108.800 0.121 0.000 2.556 105 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 105 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 105 G C 1.518 176.431 174.900 0.021 0.000 1.156 105 G CA 1.448 46.572 45.100 0.039 0.000 0.766 105 G HN 0.273 nan 8.290 nan 0.000 0.583 106 M N -0.501 119.125 119.600 0.044 0.000 2.466 106 M HA 0.296 4.776 4.480 0.000 0.000 0.265 106 M C 1.134 177.454 176.300 0.033 0.000 1.122 106 M CA -0.070 55.246 55.300 0.027 0.000 1.157 106 M CB 0.196 32.809 32.600 0.023 0.000 1.352 106 M HN 0.127 nan 8.290 nan 0.000 0.464 107 L N 5.017 126.284 121.223 0.073 0.000 2.600 107 L HA 0.203 4.543 4.340 0.000 0.000 0.278 107 L C -2.141 174.740 176.870 0.020 0.000 1.139 107 L CA -1.407 53.480 54.840 0.077 0.000 0.933 107 L CB 0.232 42.414 42.059 0.205 0.000 1.266 107 L HN -0.109 nan 8.230 nan 0.000 0.471 108 P HA 0.220 nan 4.420 nan 0.000 0.280 108 P C -1.412 175.866 177.300 -0.037 0.000 1.272 108 P CA -0.635 62.448 63.100 -0.027 0.000 0.819 108 P CB 1.199 32.886 31.700 -0.022 0.000 1.122 109 K N -0.102 120.269 120.400 -0.047 0.000 7.188 109 K HA -0.140 4.180 4.320 0.000 0.000 0.734 109 K C 0.828 177.394 176.600 -0.058 0.000 2.514 109 K CA 1.040 57.299 56.287 -0.047 0.000 1.818 109 K CB -1.655 30.826 32.500 -0.030 0.000 2.025 109 K HN 0.749 nan 8.250 nan 0.000 0.292 110 G N 5.420 114.183 108.800 -0.062 0.000 3.248 110 G HA2 -0.325 3.635 3.960 0.000 0.000 0.228 110 G HA3 -0.325 3.635 3.960 0.000 0.000 0.228 110 G C -0.906 173.961 174.900 -0.055 0.000 1.100 110 G CA 1.142 46.203 45.100 -0.066 0.000 0.750 110 G HN 0.705 nan 8.290 nan 0.000 1.046 111 P HA -0.114 nan 4.420 nan 0.000 0.214 111 P C 2.239 179.527 177.300 -0.019 0.000 1.169 111 P CA 1.552 64.638 63.100 -0.023 0.000 0.908 111 P CB -0.215 31.476 31.700 -0.014 0.000 0.791 112 L N -1.103 120.109 121.223 -0.018 0.000 1.982 112 L HA -0.030 4.310 4.340 0.000 0.000 0.206 112 L C 2.881 179.744 176.870 -0.012 0.000 1.078 112 L CA 2.249 57.082 54.840 -0.012 0.000 0.749 112 L CB -2.136 39.919 42.059 -0.007 0.000 0.894 112 L HN 0.085 nan 8.230 nan 0.000 0.436 113 G N 0.014 108.803 108.800 -0.018 0.000 2.606 113 G HA2 -0.404 3.556 3.960 0.000 0.000 0.221 113 G HA3 -0.404 3.556 3.960 0.000 0.000 0.221 113 G C 1.721 176.623 174.900 0.003 0.000 1.152 113 G CA 1.548 46.644 45.100 -0.008 0.000 0.765 113 G HN 0.269 nan 8.290 nan 0.000 0.595 114 R N 0.187 120.656 120.500 -0.051 0.000 2.132 114 R HA -0.128 4.212 4.340 0.000 0.000 0.233 114 R C 2.924 179.244 176.300 0.034 0.000 1.125 114 R CA 2.022 58.094 56.100 -0.047 0.000 0.914 114 R CB -0.342 29.925 30.300 -0.054 0.000 0.845 114 R HN 0.292 nan 8.270 nan 0.000 0.431 115 R N 0.248 120.753 120.500 0.009 0.000 2.140 115 R HA -0.224 4.116 4.340 0.000 0.000 0.250 115 R C 2.416 178.701 176.300 -0.026 0.000 1.150 115 R CA 1.823 57.922 56.100 -0.002 0.000 0.966 115 R CB -0.854 29.438 30.300 -0.013 0.000 0.869 115 R HN 0.398 nan 8.270 nan 0.000 0.445 116 L N -0.244 120.977 121.223 -0.003 0.000 2.191 116 L HA -0.157 4.183 4.340 0.000 0.000 0.212 116 L C 2.083 178.957 176.870 0.008 0.000 1.103 116 L CA 0.966 55.783 54.840 -0.038 0.000 0.769 116 L CB -0.183 41.878 42.059 0.004 0.000 0.908 116 L HN 0.063 nan 8.230 nan 0.000 0.438 117 F N 0.431 120.308 119.950 -0.121 0.000 2.325 117 F HA -0.163 4.364 4.527 0.000 0.000 0.299 117 F C 2.308 178.043 175.800 -0.108 0.000 1.090 117 F CA 1.094 59.029 58.000 -0.107 0.000 1.392 117 F CB -0.209 38.744 39.000 -0.078 0.000 1.053 117 F HN -0.010 nan 8.300 nan 0.000 0.521 118 K N -0.359 120.075 120.400 0.057 0.000 2.057 118 K HA -0.124 4.196 4.320 0.000 0.000 0.207 118 K C 2.100 178.613 176.600 -0.145 0.000 1.049 118 K CA 1.003 57.293 56.287 0.005 0.000 0.931 118 K CB -0.212 32.302 32.500 0.024 0.000 0.714 118 K HN 0.083 nan 8.250 nan 0.000 0.440 119 R N 0.806 121.082 120.500 -0.374 0.000 2.148 119 R HA -0.018 4.322 4.340 0.000 0.000 0.227 119 R C 0.859 176.861 176.300 -0.496 0.000 1.103 119 R CA 0.402 56.022 56.100 -0.800 0.000 0.983 119 R CB -0.659 29.157 30.300 -0.807 0.000 0.874 119 R HN 0.143 nan 8.270 nan 0.000 0.451 120 L N 1.894 122.901 121.223 -0.361 0.000 2.305 120 L HA 0.251 4.591 4.340 0.000 0.000 0.281 120 L C -0.789 175.910 176.870 -0.284 0.000 1.085 120 L CA -0.012 54.616 54.840 -0.353 0.000 0.813 120 L CB 0.762 42.504 42.059 -0.528 0.000 1.157 120 L HN -0.075 nan 8.230 nan 0.000 0.436 121 K N 5.739 126.021 120.400 -0.196 0.000 2.615 121 K HA 0.603 4.923 4.320 0.000 0.000 0.249 121 K C -1.519 174.861 176.600 -0.368 0.000 0.977 121 K CA -0.667 55.495 56.287 -0.210 0.000 0.833 121 K CB 2.438 35.005 32.500 0.113 0.000 1.208 121 K HN 0.526 nan 8.250 nan 0.000 0.443 122 V N 1.363 120.823 119.914 -0.756 0.000 3.040 122 V HA 0.681 4.801 4.120 0.000 0.000 0.312 122 V C -2.004 173.426 176.094 -1.106 0.000 1.115 122 V CA -0.507 61.404 62.300 -0.648 0.000 0.998 122 V CB 1.628 33.277 31.823 -0.289 0.000 1.042 122 V HN 0.742 nan 8.190 nan 0.000 0.433 123 Y N 3.637 123.955 120.300 0.029 0.000 2.484 123 Y HA 0.692 5.242 4.550 0.000 0.000 0.348 123 Y C 1.000 176.907 175.900 0.013 0.000 1.103 123 Y CA -0.117 57.996 58.100 0.021 0.000 1.317 123 Y CB 1.202 39.687 38.460 0.041 0.000 1.096 123 Y HN 0.867 nan 8.280 nan 0.000 0.568 124 A N 1.596 124.458 122.820 0.070 0.000 2.255 124 A HA -0.058 4.262 4.320 0.000 0.000 0.218 124 A C 1.827 179.454 177.584 0.072 0.000 1.175 124 A CA 1.415 53.484 52.037 0.053 0.000 0.682 124 A CB -0.876 18.141 19.000 0.030 0.000 0.784 124 A HN 0.906 nan 8.150 nan 0.000 0.482 125 G N -0.043 108.827 108.800 0.116 0.000 2.335 125 G HA2 0.167 4.127 3.960 0.000 0.000 0.285 125 G HA3 0.167 4.127 3.960 0.000 0.000 0.285 125 G C -0.478 174.461 174.900 0.065 0.000 1.448 125 G CA 0.251 45.406 45.100 0.093 0.000 1.070 125 G HN 0.300 nan 8.290 nan 0.000 0.564 126 P HA -0.022 nan 4.420 nan 0.000 0.202 126 P C 0.076 177.407 177.300 0.052 0.000 1.189 126 P CA 2.558 65.684 63.100 0.042 0.000 0.921 126 P CB 0.153 31.855 31.700 0.004 0.000 0.756 127 D N -6.363 114.083 120.400 0.076 0.000 2.092 127 D HA -0.060 4.580 4.640 0.000 0.000 0.775 127 D C 1.292 177.580 176.300 -0.019 0.000 0.464 127 D CA -0.124 53.791 54.000 -0.142 0.000 1.291 127 D CB -1.694 39.012 40.800 -0.155 0.000 1.165 127 D HN 0.052 nan 8.370 nan 0.000 0.355 128 H N 1.553 120.584 119.070 -0.066 0.000 2.492 128 H HA -0.024 4.532 4.556 0.000 0.000 0.296 128 H C -0.937 174.347 175.328 -0.074 0.000 1.095 128 H CA 1.846 57.868 56.048 -0.043 0.000 1.281 128 H CB -1.197 28.543 29.762 -0.037 0.000 1.374 128 H HN 0.354 nan 8.280 nan 0.000 0.545 129 P HA -0.188 nan 4.420 nan 0.000 0.217 129 P C 1.094 178.254 177.300 -0.234 0.000 1.150 129 P CA 1.549 64.476 63.100 -0.287 0.000 0.832 129 P CB 0.061 31.590 31.700 -0.286 0.000 0.787 130 H N 0.343 119.337 119.070 -0.127 0.000 2.292 130 H HA -0.206 4.350 4.556 0.000 0.000 0.292 130 H C 2.447 177.705 175.328 -0.115 0.000 1.100 130 H CA 1.535 57.547 56.048 -0.060 0.000 1.238 130 H CB -0.127 29.622 29.762 -0.022 0.000 1.355 130 H HN 0.214 nan 8.280 nan 0.000 0.484 131 Q N 0.053 119.865 119.800 0.021 0.000 2.045 131 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 131 Q C 2.665 178.613 176.000 -0.087 0.000 0.991 131 Q CA 1.317 57.087 55.803 -0.055 0.000 0.851 131 Q CB -0.262 28.426 28.738 -0.084 0.000 0.911 131 Q HN 0.501 nan 8.270 nan 0.000 0.418 132 A N 1.034 123.776 122.820 -0.130 0.000 1.954 132 A HA -0.221 4.099 4.320 0.000 0.000 0.222 132 A C 1.011 178.519 177.584 -0.128 0.000 1.199 132 A CA 1.433 53.377 52.037 -0.154 0.000 0.657 132 A CB -0.410 18.416 19.000 -0.290 0.000 0.823 132 A HN 0.298 nan 8.150 nan 0.000 0.463 133 Q N -0.382 119.338 119.800 -0.134 0.000 2.553 133 Q HA 0.332 4.672 4.340 0.000 0.000 0.221 133 Q C 0.659 176.605 176.000 -0.090 0.000 1.219 133 Q CA -0.036 55.724 55.803 -0.072 0.000 0.955 133 Q CB 0.586 29.326 28.738 0.004 0.000 1.399 133 Q HN 0.576 nan 8.270 nan 0.000 0.551 134 R N 1.456 121.894 120.500 -0.103 0.000 2.083 134 R HA -0.075 4.265 4.340 0.000 0.000 0.237 134 R C -1.058 175.160 176.300 -0.137 0.000 1.137 134 R CA 0.990 57.025 56.100 -0.108 0.000 0.951 134 R CB -1.143 29.097 30.300 -0.100 0.000 0.851 134 R HN 0.476 nan 8.270 nan 0.000 0.434 135 P HA -0.143 nan 4.420 nan 0.000 0.276 135 P C -0.464 176.718 177.300 -0.196 0.000 1.286 135 P CA 0.236 63.179 63.100 -0.260 0.000 0.883 135 P CB 0.163 31.581 31.700 -0.471 0.000 1.125 136 E N 0.164 120.246 120.200 -0.197 0.000 2.521 136 E HA -0.066 4.284 4.350 0.000 0.000 0.265 136 E C -0.281 176.274 176.600 -0.075 0.000 1.291 136 E CA 0.703 57.037 56.400 -0.110 0.000 1.092 136 E CB -0.184 29.468 29.700 -0.080 0.000 0.992 136 E HN 0.333 nan 8.360 nan 0.000 0.492 137 K N -0.173 120.201 120.400 -0.043 0.000 3.017 137 K HA 0.218 4.538 4.320 0.000 0.000 0.178 137 K C -0.611 175.965 176.600 -0.041 0.000 1.103 137 K CA -0.263 55.985 56.287 -0.064 0.000 1.084 137 K CB -0.057 32.360 32.500 -0.138 0.000 0.711 137 K HN 0.332 nan 8.250 nan 0.000 0.416 138 L N 1.808 123.037 121.223 0.010 0.000 2.613 138 L HA -0.100 4.240 4.340 0.000 0.000 0.304 138 L C 0.556 177.432 176.870 0.009 0.000 1.266 138 L CA 1.084 55.934 54.840 0.017 0.000 0.868 138 L CB -0.027 42.055 42.059 0.038 0.000 1.111 138 L HN 0.295 nan 8.230 nan 0.000 0.515 139 E N 1.008 121.218 120.200 0.016 0.000 2.430 139 E HA 0.742 5.092 4.350 0.000 0.000 0.279 139 E C -1.461 175.160 176.600 0.034 0.000 1.003 139 E CA -0.446 55.971 56.400 0.028 0.000 0.801 139 E CB 2.761 32.489 29.700 0.047 0.000 1.313 139 E HN 0.277 nan 8.360 nan 0.000 0.459 140 V N 0.000 119.939 119.914 0.042 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.321 62.300 0.035 0.000 1.235 140 V CB 0.000 31.835 31.823 0.020 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556