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 3fhz_1_E DATA FIRST_RESID 16 DATA SEQUENCE ANRAGRQARI VAILSSAQVR SQNELAALLA AEGIEVTQAT LSRDLEELGA DATA SEQUENCE VKLRGADGGT GIYVVPEDGS PVRGVSGGTD RMARLLGELL VSTDDSGNLA DATA SEQUENCE VLRTPPGAAH YLASAIDRAA LPQVVGTIAG DDTILVVARE PTTGAQLAGM DATA SEQUENCE FENLR 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.580 177.584 -0.006 0.000 1.274 16 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 16 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 17 N N 0.726 119.423 118.700 -0.005 0.000 2.415 17 N HA 0.136 4.873 4.740 -0.004 0.000 0.248 17 N C 1.458 176.965 175.510 -0.006 0.000 1.271 17 N CA -0.106 52.941 53.050 -0.005 0.000 0.913 17 N CB 0.629 39.113 38.487 -0.004 0.000 1.129 17 N HN 0.401 nan 8.380 nan 0.000 0.444 18 R N 2.307 122.804 120.500 -0.006 0.000 2.075 18 R HA -0.052 4.285 4.340 -0.004 0.000 0.230 18 R C 1.251 177.547 176.300 -0.007 0.000 1.140 18 R CA 1.947 58.043 56.100 -0.007 0.000 0.928 18 R CB -1.245 29.051 30.300 -0.006 0.000 0.834 18 R HN 0.695 nan 8.270 nan 0.000 0.429 19 A N -0.234 122.583 122.820 -0.005 0.000 2.168 19 A HA 0.051 4.368 4.320 -0.004 0.000 0.215 19 A C 2.104 179.685 177.584 -0.005 0.000 1.152 19 A CA 1.267 53.301 52.037 -0.005 0.000 0.716 19 A CB -0.549 18.450 19.000 -0.003 0.000 0.794 19 A HN 0.588 nan 8.150 nan 0.000 0.465 20 G N -0.766 108.030 108.800 -0.005 0.000 2.603 20 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.214 20 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.214 20 G C 1.577 176.473 174.900 -0.007 0.000 1.140 20 G CA 0.613 45.710 45.100 -0.005 0.000 0.800 20 G HN 0.537 nan 8.290 nan 0.000 0.533 21 R N 0.214 120.709 120.500 -0.009 0.000 2.073 21 R HA -0.022 4.316 4.340 -0.004 0.000 0.229 21 R C 2.539 178.832 176.300 -0.013 0.000 1.120 21 R CA 1.355 57.448 56.100 -0.011 0.000 0.967 21 R CB -0.236 30.055 30.300 -0.014 0.000 0.862 21 R HN 0.369 nan 8.270 nan 0.000 0.436 22 Q N -0.301 119.491 119.800 -0.012 0.000 2.170 22 Q HA -0.115 4.222 4.340 -0.004 0.000 0.203 22 Q C 2.044 178.039 176.000 -0.008 0.000 0.976 22 Q CA 1.457 57.253 55.803 -0.012 0.000 0.858 22 Q CB -0.085 28.648 28.738 -0.010 0.000 0.907 22 Q HN 0.423 nan 8.270 nan 0.000 0.433 23 A N 0.917 123.734 122.820 -0.006 0.000 2.015 23 A HA -0.150 4.167 4.320 -0.004 0.000 0.219 23 A C 2.041 179.622 177.584 -0.004 0.000 1.163 23 A CA 1.249 53.284 52.037 -0.004 0.000 0.646 23 A CB -0.199 18.799 19.000 -0.003 0.000 0.806 23 A HN 0.062 nan 8.150 nan 0.000 0.448 24 R N -0.302 120.194 120.500 -0.007 0.000 2.200 24 R HA 0.260 4.597 4.340 -0.004 0.000 0.208 24 R C 1.629 177.924 176.300 -0.009 0.000 1.033 24 R CA 0.688 56.783 56.100 -0.007 0.000 1.000 24 R CB -0.509 29.786 30.300 -0.008 0.000 0.906 24 R HN 0.571 nan 8.270 nan 0.000 0.462 25 I N -0.503 120.060 120.570 -0.013 0.000 2.233 25 I HA -0.229 3.939 4.170 -0.004 0.000 0.243 25 I C 1.698 177.811 176.117 -0.008 0.000 1.093 25 I CA 0.907 62.197 61.300 -0.017 0.000 1.380 25 I CB -0.135 37.848 38.000 -0.028 0.000 1.067 25 I HN -0.058 nan 8.210 nan 0.000 0.413 26 V N 1.316 121.228 119.914 -0.003 0.000 2.282 26 V HA -0.359 3.758 4.120 -0.004 0.000 0.249 26 V C 2.717 178.815 176.094 0.007 0.000 1.057 26 V CA 2.197 64.500 62.300 0.005 0.000 1.032 26 V CB -1.165 30.661 31.823 0.005 0.000 0.645 26 V HN 0.515 nan 8.190 nan 0.000 0.447 27 A N -0.211 122.611 122.820 0.003 0.000 1.873 27 A HA -0.151 4.167 4.320 -0.004 0.000 0.215 27 A C 2.190 179.778 177.584 0.005 0.000 1.186 27 A CA 1.874 53.914 52.037 0.004 0.000 0.616 27 A CB -0.541 18.460 19.000 0.002 0.000 0.823 27 A HN 0.501 nan 8.150 nan 0.000 0.442 28 I N -0.162 120.410 120.570 0.003 0.000 2.151 28 I HA -0.304 3.864 4.170 -0.004 0.000 0.243 28 I C 2.396 178.520 176.117 0.012 0.000 1.080 28 I CA 1.362 62.664 61.300 0.004 0.000 1.339 28 I CB -0.422 37.576 38.000 -0.004 0.000 1.039 28 I HN 0.311 nan 8.210 nan 0.000 0.409 29 L N 0.426 121.659 121.223 0.016 0.000 2.046 29 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 29 L C 2.433 179.321 176.870 0.030 0.000 1.077 29 L CA 1.575 56.434 54.840 0.033 0.000 0.747 29 L CB -0.675 41.410 42.059 0.044 0.000 0.896 29 L HN 0.357 nan 8.230 nan 0.000 0.432 30 S N -1.428 114.285 115.700 0.021 0.000 2.803 30 S HA 0.007 4.474 4.470 -0.004 0.000 0.226 30 S C 0.918 175.526 174.600 0.014 0.000 0.962 30 S CA 0.359 58.569 58.200 0.018 0.000 0.968 30 S CB -0.255 62.953 63.200 0.014 0.000 0.786 30 S HN 0.489 nan 8.310 nan 0.000 0.527 31 S N -1.485 114.224 115.700 0.015 0.000 2.967 31 S HA 0.660 5.127 4.470 -0.004 0.000 0.236 31 S C -0.267 174.341 174.600 0.014 0.000 0.804 31 S CA -0.164 58.043 58.200 0.012 0.000 1.223 31 S CB -0.104 63.102 63.200 0.009 0.000 1.268 31 S HN 1.060 nan 8.310 nan 0.000 0.573 32 A N 1.107 123.939 122.820 0.019 0.000 2.540 32 A HA 0.650 4.967 4.320 -0.004 0.000 0.297 32 A C -0.891 176.712 177.584 0.031 0.000 1.056 32 A CA -0.583 51.467 52.037 0.022 0.000 0.700 32 A CB 1.099 20.110 19.000 0.019 0.000 1.280 32 A HN 0.235 nan 8.150 nan 0.000 0.398 33 Q N 1.757 121.575 119.800 0.029 0.000 2.815 33 Q HA 0.231 4.569 4.340 -0.004 0.000 0.235 33 Q C -0.444 175.588 176.000 0.052 0.000 1.354 33 Q CA -0.128 55.696 55.803 0.036 0.000 0.953 33 Q CB 0.232 28.984 28.738 0.024 0.000 1.613 33 Q HN 0.508 nan 8.270 nan 0.000 0.572 34 V N 3.354 123.315 119.914 0.079 0.000 2.403 34 V HA -0.025 4.092 4.120 -0.004 0.000 0.265 34 V C 1.502 177.699 176.094 0.172 0.000 1.034 34 V CA 0.258 62.625 62.300 0.111 0.000 1.036 34 V CB 0.351 32.243 31.823 0.115 0.000 1.032 34 V HN 0.662 nan 8.190 nan 0.000 0.478 35 R N 2.649 123.222 120.500 0.122 0.000 2.061 35 R HA -0.005 4.332 4.340 -0.004 0.000 0.230 35 R C 0.999 177.418 176.300 0.198 0.000 1.140 35 R CA 1.520 57.688 56.100 0.113 0.000 0.940 35 R CB 0.113 30.452 30.300 0.065 0.000 0.839 35 R HN 0.797 nan 8.270 nan 0.000 0.429 36 S N -1.716 114.093 115.700 0.182 0.000 2.732 36 S HA 0.255 4.723 4.470 -0.004 0.000 0.293 36 S C 0.552 175.197 174.600 0.074 0.000 1.159 36 S CA -0.932 57.391 58.200 0.204 0.000 0.847 36 S CB 2.016 65.282 63.200 0.111 0.000 1.169 36 S HN 0.086 nan 8.310 nan 0.000 0.501 37 Q N 0.352 120.158 119.800 0.010 0.000 2.172 37 Q HA -0.041 4.297 4.340 -0.004 0.000 0.200 37 Q C 1.366 177.332 176.000 -0.057 0.000 0.964 37 Q CA 1.109 56.847 55.803 -0.109 0.000 0.855 37 Q CB -0.292 28.384 28.738 -0.103 0.000 0.918 37 Q HN 0.586 nan 8.270 nan 0.000 0.444 38 N N 1.397 120.088 118.700 -0.015 0.000 2.043 38 N HA -0.181 4.557 4.740 -0.004 0.000 0.193 38 N C 1.299 176.802 175.510 -0.012 0.000 1.037 38 N CA 1.346 54.390 53.050 -0.010 0.000 0.851 38 N CB -0.196 38.293 38.487 0.004 0.000 1.027 38 N HN 0.379 nan 8.380 nan 0.000 0.422 39 E N 0.079 120.278 120.200 -0.002 0.000 2.409 39 E HA -0.098 4.249 4.350 -0.004 0.000 0.198 39 E C 1.464 178.057 176.600 -0.013 0.000 1.024 39 E CA 0.145 56.546 56.400 0.001 0.000 0.861 39 E CB 0.022 29.733 29.700 0.018 0.000 0.788 39 E HN 0.145 nan 8.360 nan 0.000 0.521 40 L N 0.251 121.451 121.223 -0.037 0.000 2.307 40 L HA 0.143 4.481 4.340 -0.004 0.000 0.211 40 L C 2.057 178.898 176.870 -0.048 0.000 1.099 40 L CA 1.117 55.922 54.840 -0.058 0.000 0.816 40 L CB -0.270 41.716 42.059 -0.122 0.000 0.952 40 L HN -0.013 nan 8.230 nan 0.000 0.455 41 A N -0.379 122.416 122.820 -0.041 0.000 1.930 41 A HA 0.004 4.322 4.320 -0.004 0.000 0.217 41 A C 2.416 179.987 177.584 -0.021 0.000 1.175 41 A CA 1.468 53.486 52.037 -0.031 0.000 0.627 41 A CB -0.878 18.106 19.000 -0.027 0.000 0.815 41 A HN 0.497 nan 8.150 nan 0.000 0.443 42 A N -0.022 122.788 122.820 -0.016 0.000 1.855 42 A HA -0.006 4.311 4.320 -0.004 0.000 0.215 42 A C 2.086 179.664 177.584 -0.010 0.000 1.191 42 A CA 1.373 53.403 52.037 -0.010 0.000 0.613 42 A CB -0.681 18.316 19.000 -0.006 0.000 0.829 42 A HN 0.446 nan 8.150 nan 0.000 0.442 43 L N -0.656 120.560 121.223 -0.011 0.000 2.187 43 L HA -0.187 4.150 4.340 -0.004 0.000 0.213 43 L C 2.380 179.243 176.870 -0.012 0.000 1.100 43 L CA 0.850 55.684 54.840 -0.010 0.000 0.765 43 L CB -0.460 41.593 42.059 -0.010 0.000 0.904 43 L HN 0.393 nan 8.230 nan 0.000 0.437 44 L N -1.269 119.944 121.223 -0.017 0.000 2.168 44 L HA -0.002 4.335 4.340 -0.004 0.000 0.203 44 L C 2.842 179.705 176.870 -0.013 0.000 1.078 44 L CA 0.697 55.527 54.840 -0.017 0.000 0.780 44 L CB -0.602 41.444 42.059 -0.023 0.000 0.939 44 L HN 0.146 nan 8.230 nan 0.000 0.451 45 A N 0.720 123.533 122.820 -0.012 0.000 1.849 45 A HA -0.253 4.064 4.320 -0.004 0.000 0.217 45 A C 2.317 179.897 177.584 -0.007 0.000 1.202 45 A CA 2.067 54.099 52.037 -0.010 0.000 0.629 45 A CB -1.002 17.992 19.000 -0.009 0.000 0.834 45 A HN 0.373 nan 8.150 nan 0.000 0.447 46 A N -1.235 121.582 122.820 -0.006 0.000 2.248 46 A HA 0.004 4.321 4.320 -0.004 0.000 0.210 46 A C 1.680 179.262 177.584 -0.005 0.000 1.174 46 A CA 1.418 53.452 52.037 -0.005 0.000 0.750 46 A CB -0.449 18.549 19.000 -0.003 0.000 0.780 46 A HN 0.698 nan 8.150 nan 0.000 0.478 47 E N -2.024 118.173 120.200 -0.006 0.000 2.498 47 E HA 0.324 4.672 4.350 -0.004 0.000 0.203 47 E C 1.222 177.818 176.600 -0.006 0.000 1.013 47 E CA 0.534 56.931 56.400 -0.006 0.000 0.927 47 E CB 0.160 29.856 29.700 -0.007 0.000 1.012 47 E HN 0.567 nan 8.360 nan 0.000 0.482 48 G N 1.140 109.936 108.800 -0.006 0.000 2.784 48 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.204 48 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.204 48 G C 0.122 175.017 174.900 -0.007 0.000 1.300 48 G CA -0.025 45.071 45.100 -0.006 0.000 0.863 48 G HN 0.151 nan 8.290 nan 0.000 0.541 49 I N 2.324 122.888 120.570 -0.009 0.000 2.556 49 I HA 0.498 4.666 4.170 -0.004 0.000 0.284 49 I C 0.258 176.368 176.117 -0.012 0.000 1.114 49 I CA 0.039 61.332 61.300 -0.010 0.000 1.418 49 I CB 1.071 39.064 38.000 -0.012 0.000 1.394 49 I HN 0.338 nan 8.210 nan 0.000 0.552 50 E N 6.685 126.878 120.200 -0.012 0.000 2.246 50 E HA 0.613 4.961 4.350 -0.004 0.000 0.266 50 E C -1.383 175.208 176.600 -0.014 0.000 0.880 50 E CA -0.380 56.012 56.400 -0.012 0.000 0.762 50 E CB 2.413 32.107 29.700 -0.010 0.000 1.180 50 E HN 0.487 nan 8.360 nan 0.000 0.416 51 V N 0.339 120.243 119.914 -0.017 0.000 3.103 51 V HA 0.730 4.848 4.120 -0.004 0.000 0.311 51 V C -0.143 175.939 176.094 -0.019 0.000 1.322 51 V CA -0.696 61.593 62.300 -0.018 0.000 1.063 51 V CB 1.262 33.072 31.823 -0.022 0.000 1.090 51 V HN 0.707 nan 8.190 nan 0.000 0.462 52 T N -2.348 112.195 114.554 -0.019 0.000 2.932 52 T HA 0.367 4.714 4.350 -0.004 0.000 0.289 52 T C 0.749 175.435 174.700 -0.024 0.000 1.039 52 T CA 0.075 62.164 62.100 -0.018 0.000 1.024 52 T CB 1.849 70.709 68.868 -0.013 0.000 1.090 52 T HN 0.981 nan 8.240 nan 0.000 0.496 53 Q N 1.194 120.981 119.800 -0.022 0.000 2.096 53 Q HA -0.255 4.083 4.340 -0.004 0.000 0.208 53 Q C 2.258 178.243 176.000 -0.026 0.000 0.993 53 Q CA 2.647 58.434 55.803 -0.027 0.000 0.862 53 Q CB -1.078 27.650 28.738 -0.017 0.000 0.915 53 Q HN 0.949 nan 8.270 nan 0.000 0.416 54 A N 0.387 123.197 122.820 -0.017 0.000 1.903 54 A HA -0.245 4.072 4.320 -0.004 0.000 0.219 54 A C 2.326 179.900 177.584 -0.017 0.000 1.191 54 A CA 3.109 55.138 52.037 -0.013 0.000 0.638 54 A CB -1.307 17.688 19.000 -0.008 0.000 0.823 54 A HN 0.740 nan 8.150 nan 0.000 0.451 55 T N -2.201 112.341 114.554 -0.020 0.000 2.942 55 T HA 0.048 4.395 4.350 -0.004 0.000 0.265 55 T C 1.852 176.533 174.700 -0.032 0.000 1.062 55 T CA 1.155 63.242 62.100 -0.021 0.000 1.139 55 T CB -0.497 68.360 68.868 -0.019 0.000 0.883 55 T HN 0.290 nan 8.240 nan 0.000 0.468 56 L N 1.400 122.596 121.223 -0.045 0.000 2.046 56 L HA -0.090 4.247 4.340 -0.004 0.000 0.208 56 L C 3.201 180.025 176.870 -0.076 0.000 1.077 56 L CA 1.499 56.297 54.840 -0.070 0.000 0.747 56 L CB -0.824 41.178 42.059 -0.096 0.000 0.896 56 L HN 0.404 nan 8.230 nan 0.000 0.432 57 S N -0.070 115.595 115.700 -0.058 0.000 2.402 57 S HA -0.237 4.230 4.470 -0.004 0.000 0.233 57 S C 2.069 176.659 174.600 -0.017 0.000 1.030 57 S CA 1.525 59.705 58.200 -0.034 0.000 1.003 57 S CB -0.097 63.097 63.200 -0.010 0.000 0.813 57 S HN 0.374 nan 8.310 nan 0.000 0.477 58 R N 0.209 120.698 120.500 -0.018 0.000 2.093 58 R HA 0.057 4.395 4.340 -0.004 0.000 0.224 58 R C 1.978 178.271 176.300 -0.012 0.000 1.101 58 R CA 1.547 57.641 56.100 -0.010 0.000 0.979 58 R CB -0.383 29.912 30.300 -0.009 0.000 0.877 58 R HN 0.414 nan 8.270 nan 0.000 0.441 59 D N 0.845 121.231 120.400 -0.024 0.000 2.078 59 D HA -0.135 4.503 4.640 -0.004 0.000 0.193 59 D C 1.849 178.138 176.300 -0.018 0.000 0.990 59 D CA 1.136 55.123 54.000 -0.023 0.000 0.827 59 D CB -0.210 40.569 40.800 -0.035 0.000 0.975 59 D HN 0.057 nan 8.370 nan 0.000 0.451 60 L N 0.510 121.713 121.223 -0.033 0.000 2.043 60 L HA -0.236 4.102 4.340 -0.004 0.000 0.212 60 L C 2.408 179.294 176.870 0.026 0.000 1.075 60 L CA 1.283 56.118 54.840 -0.009 0.000 0.752 60 L CB -0.622 41.413 42.059 -0.039 0.000 0.891 60 L HN 0.042 nan 8.230 nan 0.000 0.432 61 E N 1.486 121.698 120.200 0.021 0.000 2.048 61 E HA -0.305 4.042 4.350 -0.004 0.000 0.202 61 E C 1.929 178.542 176.600 0.021 0.000 1.021 61 E CA 2.258 58.675 56.400 0.027 0.000 0.825 61 E CB -0.188 29.523 29.700 0.018 0.000 0.756 61 E HN 0.682 nan 8.360 nan 0.000 0.454 62 E N -0.581 119.627 120.200 0.012 0.000 2.478 62 E HA -0.067 4.281 4.350 -0.004 0.000 0.194 62 E C 1.729 178.336 176.600 0.011 0.000 1.045 62 E CA 0.247 56.653 56.400 0.010 0.000 0.868 62 E CB -0.074 29.629 29.700 0.005 0.000 0.885 62 E HN 0.299 nan 8.360 nan 0.000 0.505 63 L N 0.586 121.817 121.223 0.013 0.000 2.558 63 L HA 0.297 4.635 4.340 -0.004 0.000 0.225 63 L C 1.515 178.398 176.870 0.023 0.000 1.128 63 L CA 1.529 56.377 54.840 0.014 0.000 0.868 63 L CB 0.057 42.122 42.059 0.010 0.000 1.006 63 L HN 0.410 nan 8.230 nan 0.000 0.454 64 G N -1.275 107.542 108.800 0.028 0.000 2.234 64 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.260 64 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.260 64 G C 0.750 175.678 174.900 0.045 0.000 0.987 64 G CA 0.389 45.508 45.100 0.031 0.000 0.625 64 G HN 0.836 nan 8.290 nan 0.000 0.532 65 A N -0.357 122.500 122.820 0.061 0.000 2.555 65 A HA 0.596 4.914 4.320 -0.004 0.000 0.233 65 A C 0.867 178.524 177.584 0.122 0.000 1.060 65 A CA 1.175 53.271 52.037 0.099 0.000 0.759 65 A CB 0.343 19.419 19.000 0.128 0.000 0.995 65 A HN 2.065 nan 8.150 nan 0.000 0.506 66 V N -0.953 119.023 119.914 0.103 0.000 3.181 66 V HA 0.674 4.791 4.120 -0.004 0.000 0.308 66 V C -0.306 175.728 176.094 -0.100 0.000 1.214 66 V CA -1.104 61.215 62.300 0.031 0.000 1.053 66 V CB 1.915 33.738 31.823 -0.001 0.000 1.069 66 V HN 0.832 nan 8.190 nan 0.000 0.441 67 K N 1.831 122.080 120.400 -0.253 0.000 2.290 67 K HA 0.582 4.900 4.320 -0.004 0.000 0.250 67 K C -0.831 175.636 176.600 -0.222 0.000 1.092 67 K CA -0.441 55.579 56.287 -0.445 0.000 1.006 67 K CB 0.175 32.291 32.500 -0.641 0.000 1.549 67 K HN 0.693 nan 8.250 nan 0.000 0.436 68 L N 3.735 124.870 121.223 -0.147 0.000 2.439 68 L HA 0.526 4.863 4.340 -0.004 0.000 0.259 68 L C 0.389 177.212 176.870 -0.078 0.000 1.129 68 L CA -0.609 54.179 54.840 -0.085 0.000 0.803 68 L CB 0.943 42.972 42.059 -0.049 0.000 1.161 68 L HN 0.607 nan 8.230 nan 0.000 0.462 69 R N -0.111 120.357 120.500 -0.054 0.000 2.692 69 R HA 0.547 4.884 4.340 -0.004 0.000 0.269 69 R C -0.459 175.824 176.300 -0.028 0.000 1.030 69 R CA -0.748 55.327 56.100 -0.042 0.000 0.882 69 R CB 0.840 31.112 30.300 -0.048 0.000 1.250 69 R HN 0.593 nan 8.270 nan 0.000 0.465 70 G N -0.018 108.768 108.800 -0.022 0.000 2.631 70 G HA2 0.306 4.264 3.960 -0.004 0.000 0.271 70 G HA3 0.306 4.264 3.960 -0.004 0.000 0.271 70 G C 0.861 175.752 174.900 -0.015 0.000 1.302 70 G CA -0.154 44.936 45.100 -0.016 0.000 1.002 70 G HN 0.752 nan 8.290 nan 0.000 0.519 71 A N -1.415 121.397 122.820 -0.012 0.000 1.968 71 A HA 0.103 4.420 4.320 -0.004 0.000 0.217 71 A C 1.527 179.105 177.584 -0.010 0.000 1.169 71 A CA 1.986 54.016 52.037 -0.010 0.000 0.638 71 A CB 0.032 19.027 19.000 -0.008 0.000 0.812 71 A HN 0.446 nan 8.150 nan 0.000 0.446 72 D N -1.867 118.527 120.400 -0.010 0.000 2.760 72 D HA 0.247 4.885 4.640 -0.004 0.000 0.314 72 D C 0.727 177.021 176.300 -0.010 0.000 1.464 72 D CA 0.480 54.475 54.000 -0.009 0.000 0.797 72 D CB -0.027 40.769 40.800 -0.007 0.000 1.149 72 D HN 0.174 nan 8.370 nan 0.000 0.455 73 G N -0.173 108.619 108.800 -0.013 0.000 3.496 73 G HA2 0.458 4.415 3.960 -0.004 0.000 0.273 73 G HA3 0.458 4.415 3.960 -0.004 0.000 0.273 73 G C 1.094 175.984 174.900 -0.016 0.000 1.279 73 G CA 0.172 45.264 45.100 -0.013 0.000 1.041 73 G HN 0.446 nan 8.290 nan 0.000 0.539 74 G N 0.651 109.443 108.800 -0.014 0.000 2.611 74 G HA2 -0.410 3.547 3.960 -0.004 0.000 0.301 74 G HA3 -0.410 3.547 3.960 -0.004 0.000 0.301 74 G C 1.326 176.214 174.900 -0.020 0.000 1.233 74 G CA 0.909 46.001 45.100 -0.014 0.000 0.993 74 G HN 0.399 nan 8.290 nan 0.000 0.553 75 T N 1.208 115.750 114.554 -0.019 0.000 2.614 75 T HA 0.355 4.702 4.350 -0.004 0.000 0.263 75 T C 1.489 176.158 174.700 -0.052 0.000 1.055 75 T CA 2.945 65.029 62.100 -0.027 0.000 1.162 75 T CB -0.952 67.908 68.868 -0.014 0.000 0.863 75 T HN 2.502 nan 8.240 nan 0.000 0.414 76 G N -0.223 108.545 108.800 -0.054 0.000 2.355 76 G HA2 0.294 4.252 3.960 -0.004 0.000 0.619 76 G HA3 0.294 4.252 3.960 -0.004 0.000 0.619 76 G C -2.046 172.798 174.900 -0.094 0.000 1.337 76 G CA -1.038 44.010 45.100 -0.086 0.000 0.993 76 G HN 0.292 nan 8.290 nan 0.000 0.599 77 I N -0.302 120.198 120.570 -0.116 0.000 2.686 77 I HA 0.512 4.680 4.170 -0.004 0.000 0.295 77 I C -0.768 175.280 176.117 -0.115 0.000 1.114 77 I CA -0.772 60.490 61.300 -0.063 0.000 1.038 77 I CB 2.088 40.087 38.000 -0.001 0.000 1.238 77 I HN 0.542 nan 8.210 nan 0.000 0.420 78 Y N 5.159 125.459 120.300 0.001 0.000 2.402 78 Y HA 0.538 5.086 4.550 -0.003 0.000 0.333 78 Y C 0.241 176.141 175.900 0.001 0.000 1.076 78 Y CA -0.163 57.937 58.100 0.001 0.000 1.299 78 Y CB 0.890 39.351 38.460 0.001 0.000 1.197 78 Y HN 0.311 nan 8.280 nan 0.000 0.517 79 V N 0.726 120.713 119.914 0.122 0.000 3.087 79 V HA 0.602 4.720 4.120 -0.004 0.000 0.306 79 V C -0.969 175.163 176.094 0.064 0.000 1.187 79 V CA -1.269 61.075 62.300 0.075 0.000 0.999 79 V CB 1.448 33.293 31.823 0.036 0.000 1.049 79 V HN 0.307 nan 8.190 nan 0.000 0.431 80 V N 3.456 123.398 119.914 0.048 0.000 2.408 80 V HA 0.363 4.480 4.120 -0.004 0.000 0.267 80 V C -1.898 174.211 176.094 0.025 0.000 1.047 80 V CA -1.145 61.178 62.300 0.038 0.000 0.937 80 V CB 0.721 32.562 31.823 0.030 0.000 0.999 80 V HN 0.938 nan 8.190 nan 0.000 0.472 81 P HA 0.057 nan 4.420 nan 0.000 0.262 81 P C 0.491 177.799 177.300 0.013 0.000 1.182 81 P CA 0.308 63.417 63.100 0.015 0.000 0.761 81 P CB 1.034 32.742 31.700 0.015 0.000 0.795 82 E N 2.142 122.348 120.200 0.010 0.000 2.226 82 E HA -0.129 4.218 4.350 -0.004 0.000 0.238 82 E C 1.310 177.914 176.600 0.007 0.000 0.859 82 E CA 0.360 56.765 56.400 0.008 0.000 1.114 82 E CB -0.107 29.597 29.700 0.007 0.000 1.184 82 E HN 0.544 nan 8.360 nan 0.000 0.517 83 D N -0.426 119.978 120.400 0.006 0.000 2.108 83 D HA -0.118 4.519 4.640 -0.004 0.000 0.190 83 D C 1.246 177.549 176.300 0.006 0.000 0.995 83 D CA 2.081 56.084 54.000 0.005 0.000 0.834 83 D CB -0.434 40.368 40.800 0.004 0.000 0.967 83 D HN 0.376 nan 8.370 nan 0.000 0.446 84 G N -0.423 108.381 108.800 0.006 0.000 3.394 84 G HA2 0.176 4.134 3.960 -0.004 0.000 0.153 84 G HA3 0.176 4.134 3.960 -0.004 0.000 0.153 84 G C -0.728 174.176 174.900 0.007 0.000 1.355 84 G CA 0.301 45.405 45.100 0.007 0.000 1.281 84 G HN 0.387 nan 8.290 nan 0.000 0.738 85 S N 1.893 117.596 115.700 0.006 0.000 2.499 85 S HA 0.488 4.955 4.470 -0.004 0.000 0.275 85 S C -1.011 173.592 174.600 0.004 0.000 1.257 85 S CA -0.913 57.290 58.200 0.006 0.000 1.050 85 S CB 1.433 64.636 63.200 0.006 0.000 0.937 85 S HN 0.154 nan 8.310 nan 0.000 0.490 86 P HA 0.029 nan 4.420 nan 0.000 0.217 86 P C -0.260 177.039 177.300 -0.001 0.000 1.151 86 P CA 0.607 63.708 63.100 0.001 0.000 0.828 86 P CB -0.047 31.652 31.700 -0.001 0.000 0.788 87 V N -2.373 117.540 119.914 -0.001 0.000 2.638 87 V HA 0.547 4.665 4.120 -0.004 0.000 0.306 87 V C -0.478 175.617 176.094 0.002 0.000 1.052 87 V CA -1.369 60.931 62.300 -0.001 0.000 0.885 87 V CB 2.174 33.995 31.823 -0.004 0.000 0.999 87 V HN 0.020 nan 8.190 nan 0.000 0.424 88 R N 3.192 123.694 120.500 0.004 0.000 2.278 88 R HA 0.705 5.042 4.340 -0.004 0.000 0.322 88 R C 0.301 176.607 176.300 0.010 0.000 1.058 88 R CA -0.127 55.978 56.100 0.008 0.000 0.991 88 R CB 1.007 31.314 30.300 0.011 0.000 1.140 88 R HN 0.986 nan 8.270 nan 0.000 0.518 89 G N 1.784 110.590 108.800 0.009 0.000 2.588 89 G HA2 0.232 4.190 3.960 -0.004 0.000 0.278 89 G HA3 0.232 4.190 3.960 -0.004 0.000 0.278 89 G C -0.103 174.805 174.900 0.014 0.000 1.307 89 G CA -0.852 44.253 45.100 0.009 0.000 1.016 89 G HN 0.357 nan 8.290 nan 0.000 0.503 90 V N 0.097 120.019 119.914 0.014 0.000 2.953 90 V HA 0.055 4.173 4.120 -0.004 0.000 0.304 90 V C 1.442 177.547 176.094 0.019 0.000 1.138 90 V CA 0.274 62.584 62.300 0.018 0.000 1.266 90 V CB 1.042 32.873 31.823 0.015 0.000 0.923 90 V HN 0.813 nan 8.190 nan 0.000 0.505 91 S N 2.798 118.513 115.700 0.024 0.000 2.641 91 S HA 0.330 4.798 4.470 -0.004 0.000 0.251 91 S C 0.875 175.484 174.600 0.014 0.000 1.332 91 S CA 0.142 58.356 58.200 0.023 0.000 0.968 91 S CB 0.628 63.844 63.200 0.027 0.000 0.987 91 S HN 1.076 nan 8.310 nan 0.000 0.587 92 G N -0.336 108.469 108.800 0.010 0.000 2.735 92 G HA2 0.552 4.510 3.960 -0.004 0.000 0.192 92 G HA3 0.552 4.510 3.960 -0.004 0.000 0.192 92 G C 0.490 175.391 174.900 0.002 0.000 1.547 92 G CA 0.063 45.167 45.100 0.006 0.000 1.080 92 G HN 0.957 nan 8.290 nan 0.000 0.569 93 G N -2.007 106.794 108.800 0.001 0.000 3.392 93 G HA2 0.390 4.348 3.960 -0.004 0.000 0.185 93 G HA3 0.390 4.348 3.960 -0.004 0.000 0.185 93 G C 1.435 176.335 174.900 0.001 0.000 1.206 93 G CA 1.316 46.417 45.100 0.001 0.000 0.776 93 G HN 0.870 nan 8.290 nan 0.000 0.697 94 T N -0.007 114.549 114.554 0.003 0.000 2.701 94 T HA -0.122 4.225 4.350 -0.004 0.000 0.263 94 T C 1.907 176.611 174.700 0.006 0.000 1.040 94 T CA 2.187 64.291 62.100 0.007 0.000 1.147 94 T CB -0.671 68.200 68.868 0.004 0.000 0.865 94 T HN 0.430 nan 8.240 nan 0.000 0.426 95 D N 1.916 122.318 120.400 0.003 0.000 2.182 95 D HA -0.234 4.403 4.640 -0.004 0.000 0.201 95 D C 2.220 178.521 176.300 0.001 0.000 0.986 95 D CA 1.356 55.358 54.000 0.004 0.000 0.847 95 D CB -0.622 40.180 40.800 0.003 0.000 0.942 95 D HN 0.594 nan 8.370 nan 0.000 0.467 96 R N 0.264 120.762 120.500 -0.003 0.000 2.066 96 R HA -0.085 4.252 4.340 -0.004 0.000 0.232 96 R C 2.578 178.863 176.300 -0.026 0.000 1.131 96 R CA 1.325 57.418 56.100 -0.011 0.000 0.955 96 R CB -0.452 29.840 30.300 -0.013 0.000 0.851 96 R HN 0.279 nan 8.270 nan 0.000 0.432 97 M N 0.579 120.164 119.600 -0.025 0.000 2.106 97 M HA -0.160 4.317 4.480 -0.004 0.000 0.259 97 M C 2.125 178.418 176.300 -0.012 0.000 1.068 97 M CA 2.236 57.517 55.300 -0.033 0.000 1.100 97 M CB -0.288 32.311 32.600 -0.002 0.000 1.351 97 M HN 0.297 nan 8.290 nan 0.000 0.404 98 A N 0.990 123.816 122.820 0.010 0.000 1.917 98 A HA -0.248 4.069 4.320 -0.004 0.000 0.219 98 A C 2.296 179.884 177.584 0.007 0.000 1.182 98 A CA 2.130 54.179 52.037 0.020 0.000 0.633 98 A CB -0.938 18.073 19.000 0.019 0.000 0.819 98 A HN 0.707 nan 8.150 nan 0.000 0.448 99 R N -0.461 120.038 120.500 -0.002 0.000 2.062 99 R HA -0.042 4.295 4.340 -0.004 0.000 0.231 99 R C 2.113 178.407 176.300 -0.010 0.000 1.136 99 R CA 1.530 57.628 56.100 -0.002 0.000 0.948 99 R CB -0.432 29.869 30.300 0.001 0.000 0.845 99 R HN 0.521 nan 8.270 nan 0.000 0.430 100 L N 0.970 122.172 121.223 -0.036 0.000 2.042 100 L HA -0.228 4.109 4.340 -0.004 0.000 0.210 100 L C 2.671 179.510 176.870 -0.051 0.000 1.076 100 L CA 1.159 55.962 54.840 -0.061 0.000 0.749 100 L CB -0.433 41.526 42.059 -0.166 0.000 0.893 100 L HN 0.349 nan 8.230 nan 0.000 0.432 101 L N -0.240 120.954 121.223 -0.047 0.000 2.013 101 L HA -0.198 4.139 4.340 -0.004 0.000 0.212 101 L C 2.370 179.231 176.870 -0.016 0.000 1.073 101 L CA 1.915 56.731 54.840 -0.038 0.000 0.753 101 L CB -0.636 41.425 42.059 0.003 0.000 0.890 101 L HN 0.278 nan 8.230 nan 0.000 0.432 102 G N -1.496 107.304 108.800 0.000 0.000 2.471 102 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.219 102 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.219 102 G C 1.424 176.327 174.900 0.004 0.000 1.125 102 G CA 0.750 45.853 45.100 0.007 0.000 0.775 102 G HN 0.560 nan 8.290 nan 0.000 0.548 103 E N -0.020 120.182 120.200 0.003 0.000 2.076 103 E HA -0.014 4.334 4.350 -0.004 0.000 0.190 103 E C 1.155 177.763 176.600 0.012 0.000 0.979 103 E CA 0.673 57.080 56.400 0.012 0.000 0.807 103 E CB -0.008 29.706 29.700 0.023 0.000 0.761 103 E HN 0.376 nan 8.360 nan 0.000 0.454 104 L N 0.247 121.472 121.223 0.003 0.000 3.291 104 L HA 0.423 4.760 4.340 -0.004 0.000 0.307 104 L C -0.763 176.094 176.870 -0.021 0.000 1.303 104 L CA -0.597 54.245 54.840 0.003 0.000 0.949 104 L CB 0.580 42.656 42.059 0.029 0.000 1.375 104 L HN -0.065 nan 8.230 nan 0.000 0.596 105 L N 0.082 121.289 121.223 -0.027 0.000 2.262 105 L HA 0.543 4.880 4.340 -0.004 0.000 0.288 105 L C 0.848 177.703 176.870 -0.025 0.000 1.035 105 L CA 0.061 54.876 54.840 -0.043 0.000 0.820 105 L CB 1.627 43.656 42.059 -0.051 0.000 1.204 105 L HN 0.081 nan 8.230 nan 0.000 0.424 106 V N 2.622 122.520 119.914 -0.028 0.000 2.331 106 V HA 0.135 4.252 4.120 -0.004 0.000 0.242 106 V C 0.850 176.936 176.094 -0.013 0.000 1.034 106 V CA 1.332 63.622 62.300 -0.016 0.000 1.027 106 V CB -0.192 31.622 31.823 -0.016 0.000 0.667 106 V HN 0.912 nan 8.190 nan 0.000 0.457 107 S N -0.777 114.911 115.700 -0.019 0.000 2.547 107 S HA 0.569 5.036 4.470 -0.004 0.000 0.270 107 S C -0.671 173.923 174.600 -0.011 0.000 1.150 107 S CA -0.254 57.940 58.200 -0.009 0.000 0.850 107 S CB 2.102 65.298 63.200 -0.006 0.000 1.118 107 S HN 0.412 nan 8.310 nan 0.000 0.461 108 T N -0.180 114.380 114.554 0.010 0.000 2.885 108 T HA 0.850 5.197 4.350 -0.004 0.000 0.285 108 T C -1.165 173.554 174.700 0.031 0.000 1.019 108 T CA -0.427 61.691 62.100 0.030 0.000 1.010 108 T CB 1.686 70.599 68.868 0.074 0.000 1.022 108 T HN 0.727 nan 8.240 nan 0.000 0.466 109 D N -0.309 120.112 120.400 0.036 0.000 2.713 109 D HA 0.434 5.071 4.640 -0.004 0.000 0.306 109 D C -1.865 174.457 176.300 0.037 0.000 1.299 109 D CA -0.147 53.871 54.000 0.029 0.000 0.823 109 D CB 2.474 43.283 40.800 0.015 0.000 1.353 109 D HN 0.866 nan 8.370 nan 0.000 0.447 110 D N -1.315 119.102 120.400 0.028 0.000 2.639 110 D HA 0.483 5.120 4.640 -0.004 0.000 0.271 110 D C -1.439 174.872 176.300 0.018 0.000 1.254 110 D CA -0.448 53.570 54.000 0.029 0.000 0.810 110 D CB 1.471 42.291 40.800 0.032 0.000 1.351 110 D HN 0.156 nan 8.370 nan 0.000 0.427 111 S N 0.042 115.752 115.700 0.017 0.000 2.325 111 S HA 0.535 5.002 4.470 -0.004 0.000 0.228 111 S C 0.263 174.869 174.600 0.010 0.000 0.942 111 S CA 0.867 59.074 58.200 0.011 0.000 1.070 111 S CB -0.192 63.013 63.200 0.009 0.000 1.232 111 S HN 1.493 nan 8.310 nan 0.000 0.405 112 G N 5.149 113.954 108.800 0.008 0.000 2.509 112 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.259 112 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.259 112 G C 0.332 175.237 174.900 0.009 0.000 1.169 112 G CA 0.406 45.511 45.100 0.007 0.000 0.953 112 G HN 1.401 nan 8.290 nan 0.000 0.563 113 N N 1.055 119.760 118.700 0.008 0.000 2.434 113 N HA 0.178 4.915 4.740 -0.004 0.000 0.196 113 N C 0.589 176.110 175.510 0.018 0.000 1.183 113 N CA 0.474 53.530 53.050 0.010 0.000 0.849 113 N CB -0.116 38.376 38.487 0.007 0.000 0.992 113 N HN 0.640 nan 8.380 nan 0.000 0.460 114 L N 0.490 121.725 121.223 0.021 0.000 2.307 114 L HA 0.664 5.002 4.340 -0.004 0.000 0.284 114 L C -0.252 176.644 176.870 0.042 0.000 1.023 114 L CA -1.096 53.762 54.840 0.029 0.000 0.810 114 L CB 1.716 43.787 42.059 0.019 0.000 1.231 114 L HN 0.032 nan 8.230 nan 0.000 0.423 115 A N 3.748 126.608 122.820 0.068 0.000 2.288 115 A HA 0.693 5.010 4.320 -0.004 0.000 0.320 115 A C -0.651 176.969 177.584 0.060 0.000 1.217 115 A CA -0.457 51.639 52.037 0.099 0.000 0.840 115 A CB 1.362 20.490 19.000 0.213 0.000 1.179 115 A HN 0.412 nan 8.150 nan 0.000 0.504 116 V N 4.732 124.667 119.914 0.035 0.000 2.313 116 V HA 0.277 4.394 4.120 -0.004 0.000 0.278 116 V C -0.203 175.872 176.094 -0.031 0.000 1.017 116 V CA -0.114 62.183 62.300 -0.005 0.000 0.823 116 V CB 0.669 32.490 31.823 -0.003 0.000 1.010 116 V HN 0.759 nan 8.190 nan 0.000 0.443 117 L N 5.956 127.129 121.223 -0.084 0.000 2.307 117 L HA 0.652 4.989 4.340 -0.004 0.000 0.282 117 L C 0.188 177.001 176.870 -0.095 0.000 1.051 117 L CA -0.606 54.157 54.840 -0.128 0.000 0.804 117 L CB 1.155 43.058 42.059 -0.259 0.000 1.197 117 L HN 0.443 nan 8.230 nan 0.000 0.431 118 R N 1.595 122.051 120.500 -0.075 0.000 2.562 118 R HA 0.580 4.918 4.340 -0.004 0.000 0.298 118 R C -0.284 175.984 176.300 -0.053 0.000 0.961 118 R CA -0.470 55.597 56.100 -0.054 0.000 0.881 118 R CB 2.098 32.378 30.300 -0.033 0.000 1.159 118 R HN 0.772 nan 8.270 nan 0.000 0.450 119 T N -0.688 113.839 114.554 -0.044 0.000 2.888 119 T HA 0.645 4.993 4.350 -0.004 0.000 0.288 119 T C -2.662 172.030 174.700 -0.014 0.000 1.063 119 T CA -2.410 59.671 62.100 -0.032 0.000 1.010 119 T CB 2.163 71.011 68.868 -0.033 0.000 1.214 119 T HN 0.134 nan 8.240 nan 0.000 0.533 120 P HA 0.302 nan 4.420 nan 0.000 0.269 120 P C -2.597 174.709 177.300 0.009 0.000 1.215 120 P CA -1.094 62.009 63.100 0.005 0.000 0.780 120 P CB -0.795 30.912 31.700 0.012 0.000 0.898 121 P HA -0.055 nan 4.420 nan 0.000 0.260 121 P C 1.115 178.428 177.300 0.021 0.000 1.172 121 P CA 1.811 64.918 63.100 0.011 0.000 0.760 121 P CB -0.206 31.499 31.700 0.008 0.000 0.773 122 G N 3.459 112.277 108.800 0.030 0.000 2.284 122 G HA2 -0.391 3.566 3.960 -0.004 0.000 0.261 122 G HA3 -0.391 3.566 3.960 -0.004 0.000 0.261 122 G C 1.176 176.118 174.900 0.069 0.000 0.997 122 G CA 0.427 45.556 45.100 0.049 0.000 0.621 122 G HN 0.694 nan 8.290 nan 0.000 0.534 123 A N 0.555 123.410 122.820 0.058 0.000 2.168 123 A HA 0.561 4.878 4.320 -0.004 0.000 0.215 123 A C 2.698 180.336 177.584 0.089 0.000 1.152 123 A CA 2.040 54.130 52.037 0.089 0.000 0.716 123 A CB -0.655 18.387 19.000 0.069 0.000 0.794 123 A HN 1.864 nan 8.150 nan 0.000 0.465 124 A N -0.210 122.634 122.820 0.040 0.000 1.849 124 A HA -0.279 4.039 4.320 -0.004 0.000 0.217 124 A C 2.082 179.653 177.584 -0.021 0.000 1.202 124 A CA 1.797 53.816 52.037 -0.031 0.000 0.629 124 A CB -1.129 17.817 19.000 -0.091 0.000 0.834 124 A HN 0.638 nan 8.150 nan 0.000 0.447 125 H N -2.711 116.384 119.070 0.042 0.000 2.353 125 H HA -0.180 4.374 4.556 -0.002 0.000 0.298 125 H C 2.052 177.443 175.328 0.105 0.000 1.103 125 H CA 2.236 58.317 56.048 0.054 0.000 1.293 125 H CB -0.435 29.357 29.762 0.050 0.000 1.372 125 H HN 0.655 nan 8.280 nan 0.000 0.501 126 Y N 1.301 121.658 120.300 0.096 0.000 2.070 126 Y HA -0.218 4.329 4.550 -0.004 0.000 0.280 126 Y C 2.610 178.518 175.900 0.014 0.000 1.148 126 Y CA 1.351 59.479 58.100 0.046 0.000 1.125 126 Y CB -0.799 37.678 38.460 0.027 0.000 0.975 126 Y HN 0.123 nan 8.280 nan 0.000 0.492 127 L N 0.752 121.932 121.223 -0.072 0.000 2.046 127 L HA -0.061 4.276 4.340 -0.004 0.000 0.208 127 L C 2.403 179.182 176.870 -0.152 0.000 1.077 127 L CA 2.262 56.988 54.840 -0.191 0.000 0.747 127 L CB -1.436 40.542 42.059 -0.135 0.000 0.896 127 L HN 0.226 nan 8.230 nan 0.000 0.432 128 A N -1.425 121.335 122.820 -0.099 0.000 1.940 128 A HA -0.258 4.060 4.320 -0.004 0.000 0.219 128 A C 2.536 180.092 177.584 -0.046 0.000 1.176 128 A CA 2.086 54.069 52.037 -0.090 0.000 0.631 128 A CB -1.169 17.767 19.000 -0.106 0.000 0.814 128 A HN 0.569 nan 8.150 nan 0.000 0.446 129 S N -0.618 115.073 115.700 -0.015 0.000 2.355 129 S HA -0.010 4.457 4.470 -0.004 0.000 0.222 129 S C 2.234 176.808 174.600 -0.044 0.000 1.031 129 S CA 1.478 59.681 58.200 0.005 0.000 0.993 129 S CB -0.523 62.715 63.200 0.063 0.000 0.859 129 S HN 0.869 nan 8.310 nan 0.000 0.453 130 A N 1.437 124.181 122.820 -0.127 0.000 1.948 130 A HA -0.084 4.233 4.320 -0.004 0.000 0.220 130 A C 2.078 179.624 177.584 -0.063 0.000 1.177 130 A CA 1.666 53.623 52.037 -0.134 0.000 0.636 130 A CB -0.814 18.043 19.000 -0.237 0.000 0.815 130 A HN 0.647 nan 8.150 nan 0.000 0.449 131 I N -0.349 120.190 120.570 -0.053 0.000 2.202 131 I HA -0.220 3.948 4.170 -0.004 0.000 0.242 131 I C 1.889 178.020 176.117 0.023 0.000 1.091 131 I CA 1.483 62.786 61.300 0.005 0.000 1.368 131 I CB -0.559 37.438 38.000 -0.004 0.000 1.058 131 I HN 0.244 nan 8.210 nan 0.000 0.410 132 D N 0.810 121.216 120.400 0.009 0.000 2.123 132 D HA -0.158 4.479 4.640 -0.004 0.000 0.196 132 D C 2.292 178.601 176.300 0.014 0.000 0.992 132 D CA 0.975 54.986 54.000 0.017 0.000 0.833 132 D CB -0.314 40.496 40.800 0.018 0.000 0.954 132 D HN 0.199 nan 8.370 nan 0.000 0.455 133 R N 0.771 121.274 120.500 0.005 0.000 2.105 133 R HA -0.043 4.294 4.340 -0.004 0.000 0.239 133 R C 2.140 178.444 176.300 0.007 0.000 1.135 133 R CA 1.030 57.132 56.100 0.004 0.000 0.967 133 R CB -0.843 29.454 30.300 -0.005 0.000 0.861 133 R HN 0.163 nan 8.270 nan 0.000 0.442 134 A N 0.881 123.707 122.820 0.010 0.000 2.067 134 A HA 0.162 4.480 4.320 -0.004 0.000 0.219 134 A C 1.191 178.783 177.584 0.014 0.000 1.158 134 A CA 1.029 53.074 52.037 0.014 0.000 0.661 134 A CB -0.222 18.793 19.000 0.025 0.000 0.801 134 A HN 0.375 nan 8.150 nan 0.000 0.452 135 A N -1.163 121.667 122.820 0.016 0.000 2.560 135 A HA -0.140 4.177 4.320 -0.004 0.000 0.299 135 A C 0.177 177.767 177.584 0.010 0.000 1.484 135 A CA 0.798 52.843 52.037 0.013 0.000 0.749 135 A CB -2.448 16.558 19.000 0.009 0.000 1.072 135 A HN 0.613 nan 8.150 nan 0.000 0.426 136 L N -0.578 120.654 121.223 0.014 0.000 2.462 136 L HA 0.130 4.467 4.340 -0.004 0.000 0.272 136 L C -0.842 176.026 176.870 -0.004 0.000 1.166 136 L CA -1.352 53.488 54.840 0.000 0.000 0.880 136 L CB 0.265 42.322 42.059 -0.004 0.000 1.142 136 L HN 0.200 nan 8.230 nan 0.000 0.473 137 P HA -0.165 nan 4.420 nan 0.000 0.222 137 P C 0.942 178.234 177.300 -0.014 0.000 1.147 137 P CA 0.942 64.036 63.100 -0.010 0.000 0.790 137 P CB 0.120 31.812 31.700 -0.013 0.000 0.780 138 Q N -1.280 118.505 119.800 -0.023 0.000 2.360 138 Q HA 0.136 4.474 4.340 -0.004 0.000 0.202 138 Q C -0.105 175.883 176.000 -0.020 0.000 0.915 138 Q CA 0.318 56.104 55.803 -0.030 0.000 0.943 138 Q CB 0.050 28.757 28.738 -0.052 0.000 1.064 138 Q HN 0.044 nan 8.270 nan 0.000 0.511 139 V N 1.361 121.273 119.914 -0.004 0.000 2.459 139 V HA 0.108 4.225 4.120 -0.004 0.000 0.295 139 V C 0.860 176.965 176.094 0.018 0.000 1.029 139 V CA -0.546 61.764 62.300 0.017 0.000 0.874 139 V CB 1.915 33.763 31.823 0.043 0.000 0.985 139 V HN 0.053 nan 8.190 nan 0.000 0.438 140 V N 2.998 122.924 119.914 0.020 0.000 3.235 140 V HA 0.507 4.625 4.120 -0.004 0.000 0.259 140 V C 0.995 177.100 176.094 0.019 0.000 1.133 140 V CA 1.161 63.470 62.300 0.016 0.000 1.128 140 V CB -0.492 31.339 31.823 0.013 0.000 0.757 140 V HN 1.163 nan 8.190 nan 0.000 0.469 141 G N -0.000 108.816 108.800 0.026 0.000 2.359 141 G HA2 0.374 4.331 3.960 -0.004 0.000 0.314 141 G HA3 0.374 4.331 3.960 -0.004 0.000 0.314 141 G C -0.607 174.308 174.900 0.025 0.000 1.364 141 G CA -0.139 44.975 45.100 0.024 0.000 0.978 141 G HN 0.392 nan 8.290 nan 0.000 0.615 142 T N -1.998 112.566 114.554 0.015 0.000 2.906 142 T HA 0.814 5.161 4.350 -0.004 0.000 0.295 142 T C -0.608 174.083 174.700 -0.015 0.000 1.075 142 T CA -0.678 61.422 62.100 -0.001 0.000 1.005 142 T CB 2.252 71.112 68.868 -0.014 0.000 1.136 142 T HN 1.614 nan 8.240 nan 0.000 0.498 143 I N 0.947 121.494 120.570 -0.038 0.000 2.569 143 I HA 0.694 4.861 4.170 -0.004 0.000 0.290 143 I C -1.156 174.889 176.117 -0.121 0.000 1.088 143 I CA -1.064 60.203 61.300 -0.055 0.000 1.047 143 I CB 1.558 39.542 38.000 -0.027 0.000 1.237 143 I HN 1.106 nan 8.210 nan 0.000 0.421 144 A N 4.792 127.473 122.820 -0.232 0.000 2.337 144 A HA 0.827 5.145 4.320 -0.004 0.000 0.329 144 A C 0.043 177.399 177.584 -0.378 0.000 1.146 144 A CA 0.039 51.843 52.037 -0.389 0.000 0.800 144 A CB 1.507 20.116 19.000 -0.651 0.000 1.220 144 A HN 0.898 nan 8.150 nan 0.000 0.472 145 G N 0.023 108.693 108.800 -0.218 0.000 2.992 145 G HA2 0.338 4.295 3.960 -0.004 0.000 0.201 145 G HA3 0.338 4.295 3.960 -0.004 0.000 0.201 145 G C 0.436 175.315 174.900 -0.035 0.000 2.057 145 G CA 1.145 46.193 45.100 -0.086 0.000 0.800 145 G HN 0.652 nan 8.290 nan 0.000 0.700 146 D N -1.376 119.016 120.400 -0.012 0.000 2.753 146 D HA 0.061 4.699 4.640 -0.004 0.000 0.291 146 D C 0.832 177.133 176.300 0.000 0.000 1.075 146 D CA 0.870 54.884 54.000 0.022 0.000 0.946 146 D CB 0.504 41.321 40.800 0.028 0.000 1.376 146 D HN 0.265 nan 8.370 nan 0.000 0.482 147 D N -0.897 119.494 120.400 -0.016 0.000 2.563 147 D HA 0.191 4.828 4.640 -0.004 0.000 0.237 147 D C -0.637 175.640 176.300 -0.038 0.000 1.282 147 D CA -0.084 53.903 54.000 -0.021 0.000 0.816 147 D CB 0.341 41.134 40.800 -0.011 0.000 1.066 147 D HN -0.064 nan 8.370 nan 0.000 0.501 148 T N 0.483 115.004 114.554 -0.055 0.000 2.952 148 T HA 0.571 4.918 4.350 -0.004 0.000 0.305 148 T C -0.488 174.155 174.700 -0.094 0.000 1.064 148 T CA -0.557 61.504 62.100 -0.065 0.000 1.008 148 T CB 1.867 70.707 68.868 -0.046 0.000 1.078 148 T HN 0.023 nan 8.240 nan 0.000 0.459 149 I N 2.512 123.020 120.570 -0.104 0.000 2.569 149 I HA 0.495 4.662 4.170 -0.004 0.000 0.296 149 I C -1.251 174.813 176.117 -0.089 0.000 1.028 149 I CA -1.157 60.070 61.300 -0.121 0.000 1.082 149 I CB 1.934 39.838 38.000 -0.160 0.000 1.264 149 I HN 0.270 nan 8.210 nan 0.000 0.429 150 L N 6.316 127.499 121.223 -0.068 0.000 2.287 150 L HA 0.462 4.799 4.340 -0.004 0.000 0.287 150 L C -0.375 176.487 176.870 -0.014 0.000 1.022 150 L CA -0.434 54.387 54.840 -0.032 0.000 0.814 150 L CB 1.669 43.715 42.059 -0.021 0.000 1.217 150 L HN 0.254 nan 8.230 nan 0.000 0.420 151 V N 4.839 124.767 119.914 0.023 0.000 2.357 151 V HA 0.396 4.514 4.120 -0.004 0.000 0.284 151 V C -0.054 176.084 176.094 0.074 0.000 1.018 151 V CA -0.859 61.486 62.300 0.075 0.000 0.841 151 V CB 1.688 33.627 31.823 0.193 0.000 0.991 151 V HN 0.374 nan 8.190 nan 0.000 0.437 152 V N 4.900 124.844 119.914 0.051 0.000 2.408 152 V HA 0.592 4.709 4.120 -0.004 0.000 0.267 152 V C 0.788 176.903 176.094 0.034 0.000 1.047 152 V CA -0.194 62.127 62.300 0.036 0.000 0.937 152 V CB 1.241 33.078 31.823 0.022 0.000 0.999 152 V HN 0.982 nan 8.190 nan 0.000 0.472 153 A N 6.572 129.408 122.820 0.026 0.000 2.316 153 A HA 0.720 5.038 4.320 -0.004 0.000 0.284 153 A C 0.353 177.939 177.584 0.004 0.000 1.115 153 A CA -0.680 51.363 52.037 0.011 0.000 0.812 153 A CB 0.476 19.476 19.000 0.000 0.000 1.064 153 A HN 0.942 nan 8.150 nan 0.000 0.489 154 R N 1.735 122.233 120.500 -0.002 0.000 2.407 154 R HA 0.476 4.813 4.340 -0.004 0.000 0.303 154 R C -1.018 175.278 176.300 -0.007 0.000 0.981 154 R CA -0.547 55.551 56.100 -0.003 0.000 0.905 154 R CB 0.750 31.049 30.300 -0.002 0.000 1.099 154 R HN 0.594 nan 8.270 nan 0.000 0.459 155 E N 2.973 123.170 120.200 -0.005 0.000 2.534 155 E HA -0.066 4.282 4.350 -0.004 0.000 0.264 155 E C -1.597 174.998 176.600 -0.009 0.000 0.981 155 E CA -0.425 55.971 56.400 -0.006 0.000 0.948 155 E CB 0.495 30.192 29.700 -0.004 0.000 0.934 155 E HN 0.521 nan 8.360 nan 0.000 0.459 156 P HA -0.003 nan 4.420 nan 0.000 0.240 156 P C -0.550 176.742 177.300 -0.013 0.000 1.190 156 P CA 0.228 63.322 63.100 -0.010 0.000 0.781 156 P CB 0.283 31.977 31.700 -0.011 0.000 0.931 157 T N 1.186 115.730 114.554 -0.017 0.000 2.903 157 T HA 0.154 4.501 4.350 -0.004 0.000 0.299 157 T C 0.708 175.398 174.700 -0.017 0.000 1.041 157 T CA 0.551 62.637 62.100 -0.023 0.000 1.138 157 T CB -0.241 68.608 68.868 -0.032 0.000 1.040 157 T HN 0.249 nan 8.240 nan 0.000 0.524 158 T N -0.112 114.431 114.554 -0.019 0.000 2.945 158 T HA 0.592 4.939 4.350 -0.004 0.000 0.286 158 T C 1.704 176.399 174.700 -0.008 0.000 1.025 158 T CA -0.491 61.603 62.100 -0.010 0.000 1.039 158 T CB 1.736 70.599 68.868 -0.008 0.000 1.068 158 T HN 0.495 nan 8.240 nan 0.000 0.497 159 G N 0.416 109.220 108.800 0.006 0.000 2.442 159 G HA2 -0.061 3.896 3.960 -0.004 0.000 0.219 159 G HA3 -0.061 3.896 3.960 -0.004 0.000 0.219 159 G C 1.697 176.609 174.900 0.020 0.000 1.141 159 G CA 0.824 45.938 45.100 0.022 0.000 0.763 159 G HN 1.122 nan 8.290 nan 0.000 0.554 160 A N 0.394 123.220 122.820 0.009 0.000 1.892 160 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 160 A C 2.317 179.896 177.584 -0.007 0.000 1.188 160 A CA 2.128 54.169 52.037 0.007 0.000 0.631 160 A CB -0.535 18.466 19.000 0.001 0.000 0.822 160 A HN 0.470 nan 8.150 nan 0.000 0.447 161 Q N -0.564 119.221 119.800 -0.025 0.000 2.002 161 Q HA -0.151 4.186 4.340 -0.004 0.000 0.204 161 Q C 2.200 178.142 176.000 -0.095 0.000 0.988 161 Q CA 1.688 57.460 55.803 -0.053 0.000 0.843 161 Q CB -0.373 28.331 28.738 -0.058 0.000 0.908 161 Q HN 0.687 nan 8.270 nan 0.000 0.420 162 L N 0.193 121.347 121.223 -0.115 0.000 2.013 162 L HA -0.283 4.055 4.340 -0.004 0.000 0.212 162 L C 2.562 179.335 176.870 -0.161 0.000 1.073 162 L CA 1.096 55.785 54.840 -0.252 0.000 0.753 162 L CB -0.848 41.130 42.059 -0.136 0.000 0.890 162 L HN 0.292 nan 8.230 nan 0.000 0.432 163 A N 0.511 123.366 122.820 0.057 0.000 1.869 163 A HA -0.241 4.076 4.320 -0.004 0.000 0.218 163 A C 2.383 180.031 177.584 0.107 0.000 1.203 163 A CA 2.290 54.422 52.037 0.158 0.000 0.638 163 A CB -1.497 17.558 19.000 0.092 0.000 0.831 163 A HN 0.474 nan 8.150 nan 0.000 0.450 164 G N -1.513 107.302 108.800 0.024 0.000 2.422 164 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.218 164 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.218 164 G C 1.525 176.410 174.900 -0.024 0.000 1.140 164 G CA 1.180 46.285 45.100 0.008 0.000 0.775 164 G HN 0.400 nan 8.290 nan 0.000 0.545 165 M N 0.104 119.637 119.600 -0.112 0.000 2.065 165 M HA -0.033 4.445 4.480 -0.004 0.000 0.259 165 M C 2.305 178.509 176.300 -0.160 0.000 1.069 165 M CA 1.440 56.621 55.300 -0.199 0.000 1.110 165 M CB -0.754 31.627 32.600 -0.365 0.000 1.328 165 M HN 0.220 nan 8.290 nan 0.000 0.405 166 F N 1.233 121.175 119.950 -0.013 0.000 2.126 166 F HA -0.204 4.320 4.527 -0.004 0.000 0.299 166 F C 2.528 178.321 175.800 -0.013 0.000 1.096 166 F CA 1.374 59.365 58.000 -0.015 0.000 1.255 166 F CB -1.174 37.816 39.000 -0.017 0.000 0.997 166 F HN 0.239 nan 8.300 nan 0.000 0.479 167 E N 0.453 120.756 120.200 0.172 0.000 2.070 167 E HA -0.248 4.099 4.350 -0.004 0.000 0.197 167 E C 1.569 178.203 176.600 0.057 0.000 1.004 167 E CA 1.518 57.974 56.400 0.092 0.000 0.805 167 E CB -0.834 28.904 29.700 0.062 0.000 0.744 167 E HN 0.578 nan 8.360 nan 0.000 0.451 168 N N 0.163 118.884 118.700 0.035 0.000 2.571 168 N HA -0.037 4.700 4.740 -0.004 0.000 0.189 168 N C 0.954 176.475 175.510 0.018 0.000 1.154 168 N CA 0.030 53.090 53.050 0.016 0.000 0.907 168 N CB 0.103 38.588 38.487 -0.004 0.000 0.977 168 N HN 0.127 nan 8.380 nan 0.000 0.449 169 L N -2.161 119.085 121.223 0.038 0.000 3.298 169 L HA 0.412 4.749 4.340 -0.004 0.000 0.296 169 L C 0.557 177.454 176.870 0.045 0.000 1.237 169 L CA -0.643 54.219 54.840 0.037 0.000 1.038 169 L CB 0.011 42.092 42.059 0.037 0.000 1.423 169 L HN -0.071 nan 8.230 nan 0.000 0.605 170 R N 0.000 120.529 120.500 0.048 0.000 2.786 170 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 170 R CA 0.000 56.122 56.100 0.037 0.000 0.921 170 R CB 0.000 30.322 30.300 0.037 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535