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_B DATA FIRST_RESID 10 DATA SEQUENCE AGPEVAANRA GRQARIVAIL SSAQVRSQNE LAALLAAEGI EVTQATLSRD DATA SEQUENCE LEELGAVKLR GADGGTGIYV VPEDGSPVRG VSGGTDRMAR LLGELLVSTD DATA SEQUENCE DSGNLAVLRT PPGAAHYLAS AIDRAALPQV VGTIAGDDTI LVVAREPTTG DATA SEQUENCE AQLAGMFENL R 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.582 177.584 -0.004 0.000 1.274 10 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 10 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 11 G N 0.092 108.889 108.800 -0.004 0.000 2.317 11 G HA2 0.509 4.469 3.960 -0.001 0.000 0.293 11 G HA3 0.509 4.469 3.960 -0.001 0.000 0.293 11 G C -3.073 171.824 174.900 -0.006 0.000 1.287 11 G CA 0.106 45.203 45.100 -0.005 0.000 0.850 11 G HN 0.433 nan 8.290 nan 0.000 0.515 12 P HA 0.306 nan 4.420 nan 0.000 0.271 12 P C -0.745 176.551 177.300 -0.007 0.000 1.226 12 P CA -0.006 63.089 63.100 -0.007 0.000 0.765 12 P CB 1.585 33.281 31.700 -0.008 0.000 0.835 13 E N 2.764 122.959 120.200 -0.008 0.000 1.996 13 E HA 0.232 4.581 4.350 -0.001 0.000 0.280 13 E C 0.016 176.611 176.600 -0.008 0.000 1.092 13 E CA -0.663 55.732 56.400 -0.007 0.000 0.862 13 E CB 0.480 30.176 29.700 -0.007 0.000 1.066 13 E HN 0.195 nan 8.360 nan 0.000 0.396 14 V N 2.748 122.657 119.914 -0.008 0.000 3.625 14 V HA 0.088 4.208 4.120 -0.001 0.000 0.302 14 V C 0.904 176.993 176.094 -0.008 0.000 1.112 14 V CA 0.310 62.605 62.300 -0.008 0.000 1.173 14 V CB 0.647 32.466 31.823 -0.008 0.000 1.096 14 V HN 0.801 nan 8.190 nan 0.000 0.486 15 A N 0.949 123.764 122.820 -0.008 0.000 2.242 15 A HA 0.786 5.105 4.320 -0.001 0.000 0.304 15 A C 0.453 178.034 177.584 -0.006 0.000 1.100 15 A CA -0.082 51.950 52.037 -0.008 0.000 0.860 15 A CB 0.823 19.818 19.000 -0.009 0.000 1.168 15 A HN 1.507 nan 8.150 nan 0.000 0.503 16 A N 1.307 124.124 122.820 -0.005 0.000 3.213 16 A HA 0.543 4.862 4.320 -0.001 0.000 0.308 16 A C -0.092 177.491 177.584 -0.002 0.000 1.177 16 A CA -0.294 51.741 52.037 -0.004 0.000 1.010 16 A CB -0.957 18.041 19.000 -0.003 0.000 1.092 16 A HN 0.961 nan 8.150 nan 0.000 0.583 17 N N -1.781 116.918 118.700 -0.002 0.000 3.344 17 N HA 0.288 5.028 4.740 -0.001 0.000 0.296 17 N C 0.522 176.033 175.510 0.002 0.000 1.571 17 N CA -0.927 52.124 53.050 0.001 0.000 0.844 17 N CB 0.252 38.741 38.487 0.003 0.000 1.718 17 N HN -0.035 nan 8.380 nan 0.000 0.589 18 R N -0.466 120.038 120.500 0.007 0.000 2.073 18 R HA 0.009 4.349 4.340 -0.001 0.000 0.234 18 R C 1.861 178.168 176.300 0.011 0.000 1.134 18 R CA 1.704 57.810 56.100 0.009 0.000 0.952 18 R CB -0.988 29.322 30.300 0.016 0.000 0.850 18 R HN 0.679 nan 8.270 nan 0.000 0.433 19 A N 1.368 124.197 122.820 0.015 0.000 1.896 19 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 19 A C 2.482 180.068 177.584 0.003 0.000 1.206 19 A CA 2.276 54.321 52.037 0.012 0.000 0.647 19 A CB -1.460 17.542 19.000 0.003 0.000 0.828 19 A HN 0.503 nan 8.150 nan 0.000 0.455 20 G N -1.291 107.508 108.800 -0.002 0.000 2.414 20 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.215 20 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.215 20 G C 1.750 176.647 174.900 -0.005 0.000 1.188 20 G CA 1.003 46.100 45.100 -0.005 0.000 0.783 20 G HN 0.549 nan 8.290 nan 0.000 0.537 21 R N 0.186 120.683 120.500 -0.005 0.000 2.073 21 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 21 R C 2.703 178.998 176.300 -0.009 0.000 1.134 21 R CA 1.840 57.935 56.100 -0.008 0.000 0.952 21 R CB -0.428 29.867 30.300 -0.009 0.000 0.850 21 R HN 0.453 nan 8.270 nan 0.000 0.433 22 Q N -0.298 119.499 119.800 -0.004 0.000 2.030 22 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 22 Q C 2.173 178.171 176.000 -0.002 0.000 0.986 22 Q CA 1.834 57.635 55.803 -0.003 0.000 0.843 22 Q CB -0.227 28.516 28.738 0.008 0.000 0.904 22 Q HN 0.454 nan 8.270 nan 0.000 0.420 23 A N 0.949 123.770 122.820 0.002 0.000 1.986 23 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 23 A C 2.046 179.628 177.584 -0.003 0.000 1.171 23 A CA 1.742 53.779 52.037 0.001 0.000 0.640 23 A CB -0.391 18.608 19.000 -0.001 0.000 0.811 23 A HN 0.100 nan 8.150 nan 0.000 0.451 24 R N -0.094 120.402 120.500 -0.007 0.000 2.119 24 R HA 0.143 4.483 4.340 -0.001 0.000 0.222 24 R C 1.767 178.060 176.300 -0.012 0.000 1.088 24 R CA 1.120 57.215 56.100 -0.009 0.000 0.984 24 R CB -0.613 29.681 30.300 -0.010 0.000 0.884 24 R HN 0.603 nan 8.270 nan 0.000 0.447 25 I N -0.646 119.914 120.570 -0.017 0.000 2.113 25 I HA -0.275 3.894 4.170 -0.001 0.000 0.238 25 I C 2.192 178.296 176.117 -0.022 0.000 1.070 25 I CA 1.513 62.796 61.300 -0.029 0.000 1.332 25 I CB -0.556 37.420 38.000 -0.040 0.000 1.044 25 I HN 0.061 nan 8.210 nan 0.000 0.402 26 V N 1.202 121.109 119.914 -0.012 0.000 2.380 26 V HA -0.322 3.797 4.120 -0.001 0.000 0.251 26 V C 2.586 178.681 176.094 0.003 0.000 1.063 26 V CA 2.160 64.459 62.300 -0.001 0.000 1.055 26 V CB -0.557 31.270 31.823 0.007 0.000 0.657 26 V HN 0.440 nan 8.190 nan 0.000 0.455 27 A N 0.303 123.123 122.820 0.000 0.000 1.865 27 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 27 A C 2.158 179.744 177.584 0.003 0.000 1.191 27 A CA 2.415 54.453 52.037 0.002 0.000 0.623 27 A CB -0.696 18.304 19.000 -0.001 0.000 0.826 27 A HN 0.632 nan 8.150 nan 0.000 0.444 28 I N -0.313 120.257 120.570 -0.001 0.000 2.142 28 I HA -0.259 3.910 4.170 -0.001 0.000 0.240 28 I C 2.315 178.438 176.117 0.009 0.000 1.078 28 I CA 1.292 62.592 61.300 0.001 0.000 1.343 28 I CB -0.523 37.473 38.000 -0.007 0.000 1.046 28 I HN 0.269 nan 8.210 nan 0.000 0.405 29 L N 0.138 121.366 121.223 0.008 0.000 2.263 29 L HA -0.230 4.110 4.340 -0.001 0.000 0.216 29 L C 2.668 179.561 176.870 0.038 0.000 1.111 29 L CA 1.216 56.074 54.840 0.029 0.000 0.773 29 L CB -0.593 41.483 42.059 0.027 0.000 0.906 29 L HN 0.302 nan 8.230 nan 0.000 0.439 30 S N -0.414 115.301 115.700 0.025 0.000 2.388 30 S HA -0.095 4.374 4.470 -0.001 0.000 0.223 30 S C 1.872 176.485 174.600 0.021 0.000 1.034 30 S CA 1.130 59.344 58.200 0.024 0.000 0.963 30 S CB 0.008 63.218 63.200 0.018 0.000 0.827 30 S HN 0.532 nan 8.310 nan 0.000 0.481 31 S N 0.225 115.935 115.700 0.017 0.000 2.582 31 S HA 0.760 5.230 4.470 -0.001 0.000 0.234 31 S C 0.108 174.717 174.600 0.016 0.000 0.961 31 S CA -0.056 58.153 58.200 0.014 0.000 0.953 31 S CB 0.419 63.625 63.200 0.010 0.000 0.800 31 S HN 0.646 nan 8.310 nan 0.000 0.471 32 A N 0.816 123.649 122.820 0.022 0.000 2.564 32 A HA 0.740 5.059 4.320 -0.001 0.000 0.288 32 A C -1.084 176.521 177.584 0.034 0.000 1.164 32 A CA -0.766 51.286 52.037 0.024 0.000 0.712 32 A CB 0.945 19.958 19.000 0.022 0.000 1.303 32 A HN 0.153 nan 8.150 nan 0.000 0.418 33 Q N 1.278 121.099 119.800 0.035 0.000 2.730 33 Q HA 0.339 4.679 4.340 -0.001 0.000 0.244 33 Q C -0.977 175.058 176.000 0.058 0.000 1.176 33 Q CA -0.128 55.700 55.803 0.041 0.000 1.024 33 Q CB 0.960 29.715 28.738 0.028 0.000 1.215 33 Q HN 0.444 nan 8.270 nan 0.000 0.542 34 V N 2.988 122.957 119.914 0.091 0.000 2.461 34 V HA 0.252 4.371 4.120 -0.001 0.000 0.275 34 V C 1.268 177.484 176.094 0.204 0.000 1.047 34 V CA -0.092 62.286 62.300 0.131 0.000 0.955 34 V CB 0.937 32.834 31.823 0.124 0.000 0.988 34 V HN 0.619 nan 8.190 nan 0.000 0.471 35 R N 2.093 122.687 120.500 0.157 0.000 2.535 35 R HA 0.352 4.691 4.340 -0.001 0.000 0.323 35 R C 0.012 176.402 176.300 0.151 0.000 0.979 35 R CA 0.071 56.236 56.100 0.108 0.000 1.120 35 R CB 0.740 31.063 30.300 0.038 0.000 1.306 35 R HN 0.670 nan 8.270 nan 0.000 0.540 36 S N -0.788 115.050 115.700 0.230 0.000 2.542 36 S HA 0.179 4.648 4.470 -0.001 0.000 0.276 36 S C 0.193 174.882 174.600 0.148 0.000 1.148 36 S CA -0.988 57.333 58.200 0.202 0.000 0.886 36 S CB 2.112 65.371 63.200 0.098 0.000 1.109 36 S HN 0.110 nan 8.310 nan 0.000 0.458 37 Q N 1.552 121.420 119.800 0.114 0.000 2.084 37 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 37 Q C 1.838 177.831 176.000 -0.012 0.000 0.978 37 Q CA 1.907 57.705 55.803 -0.010 0.000 0.844 37 Q CB -0.328 28.406 28.738 -0.007 0.000 0.898 37 Q HN 0.888 nan 8.270 nan 0.000 0.426 38 N N 0.644 119.352 118.700 0.015 0.000 2.289 38 N HA -0.233 4.506 4.740 -0.001 0.000 0.184 38 N C 1.480 176.994 175.510 0.006 0.000 1.016 38 N CA 1.398 54.453 53.050 0.008 0.000 0.872 38 N CB -0.381 38.115 38.487 0.014 0.000 0.973 38 N HN 0.367 nan 8.380 nan 0.000 0.433 39 E N 0.272 120.482 120.200 0.017 0.000 2.077 39 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 39 E C 1.978 178.579 176.600 0.002 0.000 0.989 39 E CA 0.567 56.977 56.400 0.017 0.000 0.800 39 E CB -0.085 29.636 29.700 0.035 0.000 0.746 39 E HN 0.252 nan 8.360 nan 0.000 0.452 40 L N 1.043 122.257 121.223 -0.015 0.000 2.012 40 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 40 L C 2.331 179.183 176.870 -0.031 0.000 1.073 40 L CA 2.284 57.101 54.840 -0.038 0.000 0.748 40 L CB -0.749 41.254 42.059 -0.093 0.000 0.891 40 L HN 0.200 nan 8.230 nan 0.000 0.431 41 A N -0.818 121.985 122.820 -0.028 0.000 2.024 41 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 41 A C 2.387 179.964 177.584 -0.012 0.000 1.164 41 A CA 1.875 53.899 52.037 -0.021 0.000 0.643 41 A CB -1.027 17.964 19.000 -0.016 0.000 0.806 41 A HN 0.613 nan 8.150 nan 0.000 0.451 42 A N -0.538 122.278 122.820 -0.008 0.000 1.855 42 A HA 0.115 4.434 4.320 -0.001 0.000 0.213 42 A C 1.968 179.549 177.584 -0.004 0.000 1.195 42 A CA 1.386 53.421 52.037 -0.004 0.000 0.610 42 A CB -0.580 18.421 19.000 0.001 0.000 0.837 42 A HN 0.396 nan 8.150 nan 0.000 0.444 43 L N -0.138 121.082 121.223 -0.005 0.000 2.191 43 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 43 L C 2.401 179.266 176.870 -0.008 0.000 1.103 43 L CA 1.036 55.874 54.840 -0.005 0.000 0.769 43 L CB -0.483 41.574 42.059 -0.003 0.000 0.908 43 L HN 0.352 nan 8.230 nan 0.000 0.438 44 L N -1.221 119.994 121.223 -0.012 0.000 2.072 44 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 44 L C 2.722 179.586 176.870 -0.009 0.000 1.079 44 L CA 1.061 55.893 54.840 -0.013 0.000 0.752 44 L CB -0.705 41.343 42.059 -0.018 0.000 0.906 44 L HN 0.272 nan 8.230 nan 0.000 0.436 45 A N 0.194 123.009 122.820 -0.008 0.000 1.978 45 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 45 A C 2.267 179.848 177.584 -0.004 0.000 1.170 45 A CA 1.573 53.606 52.037 -0.006 0.000 0.636 45 A CB -0.642 18.355 19.000 -0.005 0.000 0.810 45 A HN 0.410 nan 8.150 nan 0.000 0.448 46 A N -0.789 122.029 122.820 -0.004 0.000 2.264 46 A HA 0.064 4.384 4.320 -0.001 0.000 0.207 46 A C 1.110 178.692 177.584 -0.003 0.000 1.196 46 A CA 1.117 53.152 52.037 -0.003 0.000 0.778 46 A CB -0.385 18.614 19.000 -0.002 0.000 0.779 46 A HN 0.648 nan 8.150 nan 0.000 0.483 47 E N -1.966 118.232 120.200 -0.004 0.000 2.789 47 E HA 0.308 4.657 4.350 -0.001 0.000 0.217 47 E C 0.702 177.299 176.600 -0.005 0.000 0.970 47 E CA 0.119 56.516 56.400 -0.005 0.000 1.201 47 E CB 0.462 30.159 29.700 -0.005 0.000 1.069 47 E HN 0.618 nan 8.360 nan 0.000 0.499 48 G N 2.105 110.903 108.800 -0.005 0.000 2.147 48 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.244 48 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.244 48 G C 0.087 174.984 174.900 -0.005 0.000 1.005 48 G CA -0.053 45.044 45.100 -0.004 0.000 0.713 48 G HN 0.228 nan 8.290 nan 0.000 0.515 49 I N 1.749 122.315 120.570 -0.006 0.000 2.388 49 I HA 0.290 4.459 4.170 -0.001 0.000 0.281 49 I C 0.388 176.500 176.117 -0.008 0.000 1.046 49 I CA -0.852 60.443 61.300 -0.008 0.000 1.187 49 I CB 0.470 38.465 38.000 -0.010 0.000 1.351 49 I HN 0.503 nan 8.210 nan 0.000 0.472 50 E N 6.525 126.721 120.200 -0.007 0.000 2.113 50 E HA 0.631 4.981 4.350 -0.001 0.000 0.273 50 E C -0.731 175.865 176.600 -0.008 0.000 0.924 50 E CA -0.711 55.685 56.400 -0.007 0.000 0.764 50 E CB 1.983 31.680 29.700 -0.005 0.000 1.104 50 E HN 0.325 nan 8.360 nan 0.000 0.406 51 V N -0.362 119.546 119.914 -0.010 0.000 3.049 51 V HA 0.617 4.736 4.120 -0.001 0.000 0.309 51 V C 0.104 176.192 176.094 -0.011 0.000 1.148 51 V CA -0.817 61.477 62.300 -0.010 0.000 0.990 51 V CB 1.400 33.215 31.823 -0.013 0.000 1.039 51 V HN 0.783 nan 8.190 nan 0.000 0.430 52 T N -0.600 113.948 114.554 -0.009 0.000 2.882 52 T HA 0.231 4.580 4.350 -0.001 0.000 0.287 52 T C 0.853 175.547 174.700 -0.011 0.000 1.014 52 T CA 0.269 62.364 62.100 -0.008 0.000 1.049 52 T CB 1.424 70.289 68.868 -0.005 0.000 1.001 52 T HN 0.990 nan 8.240 nan 0.000 0.525 53 Q N 0.798 120.592 119.800 -0.009 0.000 2.291 53 Q HA -0.150 4.189 4.340 -0.001 0.000 0.206 53 Q C 2.162 178.156 176.000 -0.010 0.000 0.976 53 Q CA 1.770 57.567 55.803 -0.011 0.000 0.875 53 Q CB -0.862 27.874 28.738 -0.004 0.000 0.927 53 Q HN 0.914 nan 8.270 nan 0.000 0.450 54 A N 0.543 123.360 122.820 -0.006 0.000 1.865 54 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 54 A C 2.310 179.890 177.584 -0.007 0.000 1.191 54 A CA 2.650 54.685 52.037 -0.003 0.000 0.623 54 A CB -1.195 17.804 19.000 -0.001 0.000 0.826 54 A HN 0.642 nan 8.150 nan 0.000 0.444 55 T N -0.864 113.684 114.554 -0.009 0.000 2.777 55 T HA -0.019 4.330 4.350 -0.001 0.000 0.266 55 T C 1.858 176.546 174.700 -0.020 0.000 1.040 55 T CA 1.226 63.319 62.100 -0.011 0.000 1.141 55 T CB -0.583 68.279 68.868 -0.010 0.000 0.868 55 T HN 0.274 nan 8.240 nan 0.000 0.444 56 L N 1.308 122.514 121.223 -0.029 0.000 2.081 56 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 56 L C 3.123 179.960 176.870 -0.055 0.000 1.080 56 L CA 1.589 56.399 54.840 -0.050 0.000 0.754 56 L CB -0.755 41.268 42.059 -0.061 0.000 0.893 56 L HN 0.399 nan 8.230 nan 0.000 0.433 57 S N -0.150 115.530 115.700 -0.034 0.000 2.382 57 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 57 S C 2.059 176.652 174.600 -0.011 0.000 1.027 57 S CA 1.040 59.230 58.200 -0.018 0.000 0.991 57 S CB -0.049 63.151 63.200 0.001 0.000 0.823 57 S HN 0.371 nan 8.310 nan 0.000 0.469 58 R N 0.436 120.930 120.500 -0.010 0.000 2.148 58 R HA 0.012 4.351 4.340 -0.001 0.000 0.223 58 R C 1.729 178.025 176.300 -0.007 0.000 1.088 58 R CA 1.287 57.384 56.100 -0.004 0.000 0.985 58 R CB -0.313 29.986 30.300 -0.002 0.000 0.880 58 R HN 0.431 nan 8.270 nan 0.000 0.451 59 D N 1.102 121.491 120.400 -0.018 0.000 2.092 59 D HA -0.098 4.542 4.640 -0.001 0.000 0.203 59 D C 1.714 178.001 176.300 -0.022 0.000 0.978 59 D CA 1.102 55.090 54.000 -0.020 0.000 0.861 59 D CB -0.229 40.552 40.800 -0.030 0.000 1.005 59 D HN 0.070 nan 8.370 nan 0.000 0.450 60 L N 0.650 121.845 121.223 -0.047 0.000 2.642 60 L HA 0.038 4.377 4.340 -0.001 0.000 0.236 60 L C 1.657 178.526 176.870 -0.001 0.000 1.169 60 L CA 1.034 55.845 54.840 -0.048 0.000 0.851 60 L CB -1.396 40.580 42.059 -0.138 0.000 0.968 60 L HN 0.004 nan 8.230 nan 0.000 0.453 61 E N 0.683 120.885 120.200 0.004 0.000 2.190 61 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 61 E C 2.043 178.654 176.600 0.018 0.000 0.978 61 E CA 1.065 57.478 56.400 0.021 0.000 0.839 61 E CB -0.393 29.319 29.700 0.019 0.000 0.787 61 E HN 0.639 nan 8.360 nan 0.000 0.473 62 E N -0.364 119.843 120.200 0.011 0.000 2.285 62 E HA -0.041 4.308 4.350 -0.001 0.000 0.194 62 E C 1.354 177.963 176.600 0.016 0.000 0.997 62 E CA 0.379 56.786 56.400 0.012 0.000 0.845 62 E CB 0.124 29.830 29.700 0.010 0.000 0.782 62 E HN 0.280 nan 8.360 nan 0.000 0.491 63 L N -0.407 120.824 121.223 0.014 0.000 2.492 63 L HA 0.169 4.508 4.340 -0.001 0.000 0.223 63 L C 1.506 178.393 176.870 0.027 0.000 1.132 63 L CA 1.198 56.050 54.840 0.019 0.000 0.850 63 L CB 0.197 42.262 42.059 0.010 0.000 0.966 63 L HN 0.298 nan 8.230 nan 0.000 0.454 64 G N -0.910 107.909 108.800 0.031 0.000 2.147 64 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.244 64 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.244 64 G C 0.499 175.432 174.900 0.055 0.000 1.005 64 G CA 0.082 45.204 45.100 0.038 0.000 0.713 64 G HN 0.630 nan 8.290 nan 0.000 0.515 65 A N -0.713 122.149 122.820 0.070 0.000 2.445 65 A HA 0.739 5.058 4.320 -0.001 0.000 0.242 65 A C 0.771 178.455 177.584 0.167 0.000 1.075 65 A CA 0.525 52.636 52.037 0.122 0.000 0.777 65 A CB 0.811 19.886 19.000 0.125 0.000 1.013 65 A HN 1.958 nan 8.150 nan 0.000 0.493 66 V N -0.180 119.830 119.914 0.160 0.000 2.735 66 V HA 0.623 4.742 4.120 -0.001 0.000 0.310 66 V C -0.179 175.893 176.094 -0.036 0.000 1.061 66 V CA -0.999 61.348 62.300 0.079 0.000 0.913 66 V CB 1.747 33.586 31.823 0.027 0.000 1.005 66 V HN 0.851 nan 8.190 nan 0.000 0.428 67 K N 3.423 123.685 120.400 -0.230 0.000 2.222 67 K HA 0.412 4.731 4.320 -0.001 0.000 0.243 67 K C -0.521 175.929 176.600 -0.251 0.000 1.160 67 K CA -0.652 55.324 56.287 -0.518 0.000 1.090 67 K CB 0.398 32.474 32.500 -0.706 0.000 1.694 67 K HN 0.771 nan 8.250 nan 0.000 0.361 68 L N 3.731 124.858 121.223 -0.160 0.000 2.416 68 L HA 0.152 4.491 4.340 -0.001 0.000 0.272 68 L C -0.106 176.710 176.870 -0.091 0.000 1.161 68 L CA 0.099 54.884 54.840 -0.092 0.000 0.845 68 L CB 0.625 42.654 42.059 -0.050 0.000 1.119 68 L HN 0.454 nan 8.230 nan 0.000 0.464 69 R N 3.982 124.441 120.500 -0.068 0.000 2.351 69 R HA 0.311 4.650 4.340 -0.001 0.000 0.321 69 R C 0.772 177.049 176.300 -0.038 0.000 1.182 69 R CA 0.258 56.325 56.100 -0.055 0.000 1.011 69 R CB -0.340 29.933 30.300 -0.044 0.000 1.048 69 R HN 0.862 nan 8.270 nan 0.000 0.490 70 G N 2.821 111.599 108.800 -0.036 0.000 2.447 70 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.211 70 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.211 70 G C 0.491 175.380 174.900 -0.017 0.000 1.184 70 G CA 0.178 45.265 45.100 -0.022 0.000 0.813 70 G HN 0.747 nan 8.290 nan 0.000 0.540 71 A N 1.088 123.897 122.820 -0.018 0.000 2.546 71 A HA 0.289 4.609 4.320 -0.001 0.000 0.243 71 A C 0.911 178.486 177.584 -0.015 0.000 1.063 71 A CA 0.243 52.271 52.037 -0.014 0.000 0.757 71 A CB 0.133 19.125 19.000 -0.013 0.000 0.991 71 A HN 0.266 nan 8.150 nan 0.000 0.503 72 D N 1.777 122.170 120.400 -0.011 0.000 2.389 72 D HA 0.019 4.658 4.640 -0.001 0.000 0.221 72 D C 0.991 177.283 176.300 -0.012 0.000 0.974 72 D CA 1.692 55.685 54.000 -0.011 0.000 0.923 72 D CB -0.074 40.721 40.800 -0.008 0.000 0.892 72 D HN 0.656 nan 8.370 nan 0.000 0.518 73 G N -1.351 107.441 108.800 -0.013 0.000 2.415 73 G HA2 0.471 4.431 3.960 -0.001 0.000 0.327 73 G HA3 0.471 4.431 3.960 -0.001 0.000 0.327 73 G C 1.213 176.102 174.900 -0.019 0.000 1.182 73 G CA -0.259 44.833 45.100 -0.014 0.000 0.924 73 G HN 0.075 nan 8.290 nan 0.000 0.470 74 G N 1.280 110.068 108.800 -0.020 0.000 3.645 74 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.296 74 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.296 74 G C 1.402 176.281 174.900 -0.035 0.000 1.048 74 G CA 1.657 46.742 45.100 -0.026 0.000 0.970 74 G HN 1.561 nan 8.290 nan 0.000 1.298 75 T N 1.900 116.435 114.554 -0.031 0.000 2.609 75 T HA 0.415 4.765 4.350 -0.001 0.000 0.257 75 T C 0.845 175.517 174.700 -0.047 0.000 1.032 75 T CA 0.997 63.074 62.100 -0.038 0.000 1.244 75 T CB -0.569 68.287 68.868 -0.020 0.000 1.003 75 T HN 0.946 nan 8.240 nan 0.000 0.507 76 G N 4.082 112.834 108.800 -0.079 0.000 2.795 76 G HA2 0.738 4.697 3.960 -0.001 0.000 0.267 76 G HA3 0.738 4.697 3.960 -0.001 0.000 0.267 76 G C -0.110 174.725 174.900 -0.107 0.000 1.362 76 G CA -0.873 44.176 45.100 -0.085 0.000 1.048 76 G HN 0.953 nan 8.290 nan 0.000 0.547 77 I N -3.065 117.445 120.570 -0.100 0.000 3.076 77 I HA 0.617 4.786 4.170 -0.001 0.000 0.313 77 I C -1.206 174.829 176.117 -0.137 0.000 1.053 77 I CA -1.286 59.976 61.300 -0.064 0.000 1.048 77 I CB 1.729 39.730 38.000 0.002 0.000 1.264 77 I HN 0.259 nan 8.210 nan 0.000 0.498 78 Y N 1.513 121.815 120.300 0.004 0.000 2.341 78 Y HA 0.614 5.163 4.550 -0.002 0.000 0.337 78 Y C -0.064 175.839 175.900 0.005 0.000 1.014 78 Y CA -0.527 57.575 58.100 0.004 0.000 1.111 78 Y CB 1.962 40.425 38.460 0.005 0.000 1.194 78 Y HN 0.399 nan 8.280 nan 0.000 0.462 79 V N 1.126 121.145 119.914 0.174 0.000 2.841 79 V HA 0.748 4.867 4.120 -0.001 0.000 0.310 79 V C -1.139 175.014 176.094 0.100 0.000 1.090 79 V CA -1.119 61.244 62.300 0.105 0.000 0.930 79 V CB 1.463 33.320 31.823 0.055 0.000 1.014 79 V HN 0.379 nan 8.190 nan 0.000 0.425 80 V N 4.439 124.395 119.914 0.070 0.000 2.357 80 V HA 0.457 4.576 4.120 -0.001 0.000 0.284 80 V C -1.876 174.243 176.094 0.041 0.000 1.018 80 V CA -1.355 60.978 62.300 0.055 0.000 0.841 80 V CB 1.232 33.080 31.823 0.041 0.000 0.991 80 V HN 0.965 nan 8.190 nan 0.000 0.437 81 P HA 0.035 nan 4.420 nan 0.000 0.262 81 P C -0.228 177.089 177.300 0.028 0.000 1.182 81 P CA 0.134 63.252 63.100 0.031 0.000 0.761 81 P CB 0.922 32.640 31.700 0.029 0.000 0.795 82 E N 2.262 122.477 120.200 0.025 0.000 2.259 82 E HA 0.047 4.396 4.350 -0.001 0.000 0.281 82 E C -0.435 176.180 176.600 0.025 0.000 1.037 82 E CA -0.610 55.804 56.400 0.024 0.000 0.854 82 E CB 0.422 30.134 29.700 0.021 0.000 1.051 82 E HN 0.343 nan 8.360 nan 0.000 0.409 83 D N 2.610 123.027 120.400 0.028 0.000 2.601 83 D HA 0.023 4.663 4.640 -0.001 0.000 0.229 83 D C 1.100 177.417 176.300 0.029 0.000 1.140 83 D CA 2.022 56.041 54.000 0.032 0.000 0.862 83 D CB 0.481 41.303 40.800 0.037 0.000 1.192 83 D HN 0.773 nan 8.370 nan 0.000 0.480 84 G N 1.133 109.951 108.800 0.030 0.000 2.299 84 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.237 84 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.237 84 G C 0.539 175.453 174.900 0.022 0.000 1.027 84 G CA 0.298 45.414 45.100 0.027 0.000 0.619 84 G HN 0.518 nan 8.290 nan 0.000 0.513 85 S N 2.722 118.435 115.700 0.022 0.000 2.222 85 S HA 0.531 5.000 4.470 -0.001 0.000 0.173 85 S C -2.292 172.320 174.600 0.019 0.000 1.466 85 S CA -0.681 57.531 58.200 0.019 0.000 1.184 85 S CB 1.667 64.877 63.200 0.017 0.000 1.168 85 S HN 0.405 nan 8.310 nan 0.000 0.475 86 P HA 0.107 nan 4.420 nan 0.000 0.270 86 P C -0.308 177.002 177.300 0.016 0.000 1.223 86 P CA -0.426 62.685 63.100 0.019 0.000 0.785 86 P CB 0.434 32.145 31.700 0.019 0.000 0.923 87 V N 3.244 123.168 119.914 0.016 0.000 2.493 87 V HA -0.002 4.117 4.120 -0.001 0.000 0.292 87 V C 1.131 177.232 176.094 0.011 0.000 1.016 87 V CA 0.243 62.551 62.300 0.014 0.000 1.097 87 V CB -0.640 31.192 31.823 0.015 0.000 0.947 87 V HN 0.427 nan 8.190 nan 0.000 0.479 88 R N 3.728 124.233 120.500 0.009 0.000 2.401 88 R HA 0.475 4.814 4.340 -0.001 0.000 0.299 88 R C 1.283 177.586 176.300 0.005 0.000 1.064 88 R CA 0.688 56.792 56.100 0.006 0.000 1.000 88 R CB 0.570 30.873 30.300 0.006 0.000 0.973 88 R HN 1.093 nan 8.270 nan 0.000 0.438 89 G N 1.562 110.364 108.800 0.004 0.000 2.697 89 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.200 89 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.200 89 G C -0.084 174.817 174.900 0.002 0.000 1.106 89 G CA -0.201 44.900 45.100 0.002 0.000 0.748 89 G HN 0.421 nan 8.290 nan 0.000 0.503 90 V N 0.584 120.500 119.914 0.003 0.000 3.193 90 V HA 0.873 4.992 4.120 -0.001 0.000 0.320 90 V C 0.911 177.007 176.094 0.003 0.000 1.112 90 V CA 0.457 62.758 62.300 0.003 0.000 1.026 90 V CB 1.574 33.400 31.823 0.005 0.000 1.128 90 V HN 0.378 nan 8.190 nan 0.000 0.452 91 S N -0.547 115.154 115.700 0.001 0.000 3.448 91 S HA 0.303 4.772 4.470 -0.001 0.000 0.254 91 S C 1.110 175.710 174.600 -0.001 0.000 1.102 91 S CA 0.315 58.515 58.200 -0.000 0.000 0.797 91 S CB 0.154 63.350 63.200 -0.006 0.000 0.891 91 S HN 1.347 nan 8.310 nan 0.000 0.474 92 G N 1.161 109.960 108.800 -0.003 0.000 2.869 92 G HA2 0.293 4.252 3.960 -0.001 0.000 0.261 92 G HA3 0.293 4.252 3.960 -0.001 0.000 0.261 92 G C 0.317 175.217 174.900 -0.000 0.000 0.468 92 G CA 0.662 45.760 45.100 -0.003 0.000 1.141 92 G HN 1.153 nan 8.290 nan 0.000 0.235 93 G N 0.986 109.783 108.800 -0.004 0.000 1.968 93 G HA2 0.497 4.456 3.960 -0.001 0.000 0.183 93 G HA3 0.497 4.456 3.960 -0.001 0.000 0.183 93 G C -0.139 174.758 174.900 -0.004 0.000 1.665 93 G CA 0.405 45.504 45.100 -0.001 0.000 1.015 93 G HN 1.080 nan 8.290 nan 0.000 0.624 94 T N 0.744 115.295 114.554 -0.005 0.000 3.236 94 T HA 0.112 4.461 4.350 -0.001 0.000 0.265 94 T C 1.719 176.417 174.700 -0.003 0.000 0.912 94 T CA 0.726 62.822 62.100 -0.007 0.000 0.946 94 T CB 0.038 68.895 68.868 -0.017 0.000 1.241 94 T HN 0.339 nan 8.240 nan 0.000 0.513 95 D N 2.009 122.407 120.400 -0.003 0.000 2.200 95 D HA -0.185 4.454 4.640 -0.001 0.000 0.192 95 D C 2.008 178.308 176.300 -0.001 0.000 1.008 95 D CA 1.433 55.432 54.000 -0.001 0.000 0.872 95 D CB -0.045 40.755 40.800 0.001 0.000 0.923 95 D HN 0.359 nan 8.370 nan 0.000 0.447 96 R N -0.168 120.330 120.500 -0.003 0.000 2.057 96 R HA 0.064 4.403 4.340 -0.001 0.000 0.224 96 R C 2.390 178.678 176.300 -0.020 0.000 1.136 96 R CA 0.603 56.697 56.100 -0.010 0.000 0.968 96 R CB -0.336 29.958 30.300 -0.011 0.000 0.863 96 R HN 0.112 nan 8.270 nan 0.000 0.433 97 M N 0.665 120.256 119.600 -0.014 0.000 2.143 97 M HA -0.205 4.274 4.480 -0.001 0.000 0.258 97 M C 2.000 178.306 176.300 0.011 0.000 1.071 97 M CA 2.257 57.553 55.300 -0.005 0.000 1.088 97 M CB -0.170 32.447 32.600 0.029 0.000 1.360 97 M HN 0.343 nan 8.290 nan 0.000 0.404 98 A N 0.321 123.149 122.820 0.013 0.000 1.933 98 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 98 A C 2.085 179.675 177.584 0.009 0.000 1.175 98 A CA 1.645 53.693 52.037 0.018 0.000 0.628 98 A CB -0.581 18.425 19.000 0.010 0.000 0.814 98 A HN 0.600 nan 8.150 nan 0.000 0.444 99 R N -0.634 119.866 120.500 -0.001 0.000 2.061 99 R HA 0.001 4.340 4.340 -0.001 0.000 0.230 99 R C 2.073 178.366 176.300 -0.012 0.000 1.140 99 R CA 1.537 57.636 56.100 -0.003 0.000 0.940 99 R CB -0.561 29.738 30.300 -0.002 0.000 0.839 99 R HN 0.494 nan 8.270 nan 0.000 0.429 100 L N 0.758 121.956 121.223 -0.041 0.000 2.187 100 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 100 L C 2.334 179.174 176.870 -0.050 0.000 1.100 100 L CA 0.511 55.306 54.840 -0.076 0.000 0.765 100 L CB -0.356 41.583 42.059 -0.200 0.000 0.904 100 L HN 0.207 nan 8.230 nan 0.000 0.437 101 L N 0.160 121.369 121.223 -0.023 0.000 2.093 101 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 101 L C 2.314 179.188 176.870 0.007 0.000 1.085 101 L CA 1.945 56.786 54.840 0.002 0.000 0.755 101 L CB -1.209 40.886 42.059 0.059 0.000 0.904 101 L HN 0.152 nan 8.230 nan 0.000 0.435 102 G N -1.997 106.809 108.800 0.010 0.000 2.920 102 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.208 102 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.208 102 G C 1.397 176.303 174.900 0.009 0.000 1.159 102 G CA 0.494 45.601 45.100 0.012 0.000 0.784 102 G HN 0.504 nan 8.290 nan 0.000 0.535 103 E N -0.595 119.609 120.200 0.006 0.000 2.372 103 E HA 0.191 4.540 4.350 -0.001 0.000 0.201 103 E C 1.764 178.373 176.600 0.015 0.000 0.938 103 E CA -0.080 56.329 56.400 0.014 0.000 0.944 103 E CB 0.158 29.872 29.700 0.024 0.000 0.937 103 E HN 0.385 nan 8.360 nan 0.000 0.495 104 L N 0.753 121.977 121.223 0.002 0.000 2.749 104 L HA 0.262 4.601 4.340 -0.001 0.000 0.242 104 L C 0.308 177.167 176.870 -0.018 0.000 1.103 104 L CA -0.393 54.448 54.840 0.001 0.000 0.906 104 L CB 0.645 42.704 42.059 -0.000 0.000 1.228 104 L HN 0.112 nan 8.230 nan 0.000 0.517 105 L N 0.638 121.845 121.223 -0.027 0.000 2.433 105 L HA 0.088 4.427 4.340 -0.001 0.000 0.275 105 L C 0.770 177.625 176.870 -0.024 0.000 1.128 105 L CA 0.709 55.525 54.840 -0.040 0.000 0.875 105 L CB 1.209 43.247 42.059 -0.034 0.000 1.171 105 L HN -0.178 nan 8.230 nan 0.000 0.463 106 V N 2.864 122.760 119.914 -0.030 0.000 2.581 106 V HA 0.217 4.336 4.120 -0.001 0.000 0.240 106 V C 0.684 176.767 176.094 -0.018 0.000 1.054 106 V CA 1.113 63.401 62.300 -0.019 0.000 1.076 106 V CB 0.130 31.942 31.823 -0.019 0.000 0.748 106 V HN 0.930 nan 8.190 nan 0.000 0.474 107 S N -0.398 115.285 115.700 -0.029 0.000 2.537 107 S HA 0.546 5.015 4.470 -0.001 0.000 0.271 107 S C -0.667 173.913 174.600 -0.033 0.000 1.148 107 S CA -0.316 57.870 58.200 -0.022 0.000 0.868 107 S CB 1.993 65.182 63.200 -0.018 0.000 1.115 107 S HN 0.360 nan 8.310 nan 0.000 0.461 108 T N -0.016 114.530 114.554 -0.014 0.000 2.823 108 T HA 0.823 5.172 4.350 -0.001 0.000 0.279 108 T C -1.181 173.521 174.700 0.003 0.000 0.998 108 T CA -0.429 61.667 62.100 -0.007 0.000 0.994 108 T CB 1.574 70.463 68.868 0.036 0.000 0.960 108 T HN 0.698 nan 8.240 nan 0.000 0.448 109 D N 0.243 120.643 120.400 0.001 0.000 2.615 109 D HA 0.449 5.088 4.640 -0.001 0.000 0.267 109 D C -1.712 174.595 176.300 0.012 0.000 1.236 109 D CA -0.201 53.802 54.000 0.006 0.000 0.839 109 D CB 2.652 43.450 40.800 -0.004 0.000 1.380 109 D HN 0.831 nan 8.370 nan 0.000 0.433 110 D N -1.114 119.295 120.400 0.014 0.000 2.626 110 D HA 0.565 5.205 4.640 -0.001 0.000 0.278 110 D C -1.366 174.941 176.300 0.011 0.000 1.211 110 D CA -0.514 53.497 54.000 0.018 0.000 0.903 110 D CB 1.669 42.486 40.800 0.029 0.000 1.408 110 D HN 0.187 nan 8.370 nan 0.000 0.454 111 S N -0.533 115.174 115.700 0.012 0.000 2.581 111 S HA 0.512 4.981 4.470 -0.001 0.000 0.306 111 S C 0.271 174.876 174.600 0.009 0.000 1.080 111 S CA 0.797 59.002 58.200 0.008 0.000 0.925 111 S CB 0.234 63.436 63.200 0.004 0.000 1.128 111 S HN 1.545 nan 8.310 nan 0.000 0.451 112 G N 5.226 114.031 108.800 0.009 0.000 2.574 112 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.286 112 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.286 112 G C 0.356 175.263 174.900 0.012 0.000 1.212 112 G CA 0.714 45.820 45.100 0.009 0.000 0.979 112 G HN 1.646 nan 8.290 nan 0.000 0.557 113 N N 0.874 119.581 118.700 0.012 0.000 2.434 113 N HA 0.217 4.957 4.740 -0.001 0.000 0.196 113 N C 0.492 176.015 175.510 0.021 0.000 1.183 113 N CA 0.428 53.488 53.050 0.015 0.000 0.849 113 N CB -0.116 38.379 38.487 0.012 0.000 0.992 113 N HN 0.637 nan 8.380 nan 0.000 0.460 114 L N 0.206 121.441 121.223 0.020 0.000 2.329 114 L HA 0.713 5.052 4.340 -0.001 0.000 0.279 114 L C -0.342 176.546 176.870 0.030 0.000 1.014 114 L CA -1.227 53.626 54.840 0.022 0.000 0.814 114 L CB 1.855 43.920 42.059 0.010 0.000 1.257 114 L HN 0.023 nan 8.230 nan 0.000 0.424 115 A N 3.321 126.167 122.820 0.043 0.000 2.303 115 A HA 0.687 5.007 4.320 -0.001 0.000 0.320 115 A C -0.650 176.928 177.584 -0.010 0.000 1.192 115 A CA -0.460 51.608 52.037 0.051 0.000 0.821 115 A CB 1.246 20.335 19.000 0.148 0.000 1.188 115 A HN 0.405 nan 8.150 nan 0.000 0.492 116 V N 4.915 124.814 119.914 -0.026 0.000 2.294 116 V HA 0.274 4.393 4.120 -0.001 0.000 0.272 116 V C -0.134 175.905 176.094 -0.092 0.000 1.027 116 V CA -0.104 62.162 62.300 -0.057 0.000 0.823 116 V CB 0.405 32.207 31.823 -0.035 0.000 1.030 116 V HN 0.746 nan 8.190 nan 0.000 0.457 117 L N 5.553 126.685 121.223 -0.152 0.000 2.334 117 L HA 0.684 5.023 4.340 -0.001 0.000 0.277 117 L C 0.227 177.021 176.870 -0.127 0.000 1.075 117 L CA -0.665 54.063 54.840 -0.187 0.000 0.804 117 L CB 1.080 42.941 42.059 -0.330 0.000 1.174 117 L HN 0.427 nan 8.230 nan 0.000 0.438 118 R N 1.218 121.659 120.500 -0.098 0.000 2.637 118 R HA 0.662 5.001 4.340 -0.001 0.000 0.291 118 R C -0.284 175.980 176.300 -0.061 0.000 0.963 118 R CA -0.485 55.575 56.100 -0.067 0.000 0.901 118 R CB 2.183 32.456 30.300 -0.045 0.000 1.160 118 R HN 0.840 nan 8.270 nan 0.000 0.457 119 T N -1.053 113.474 114.554 -0.045 0.000 2.864 119 T HA 0.654 5.003 4.350 -0.001 0.000 0.289 119 T C -2.689 172.006 174.700 -0.009 0.000 1.082 119 T CA -2.218 59.865 62.100 -0.027 0.000 1.009 119 T CB 2.149 71.003 68.868 -0.024 0.000 1.234 119 T HN 0.140 nan 8.240 nan 0.000 0.526 120 P HA 0.325 nan 4.420 nan 0.000 0.271 120 P C -2.637 174.672 177.300 0.015 0.000 1.233 120 P CA -1.160 61.946 63.100 0.010 0.000 0.789 120 P CB -0.779 30.932 31.700 0.018 0.000 0.951 121 P HA 0.018 nan 4.420 nan 0.000 0.261 121 P C 1.015 178.331 177.300 0.026 0.000 1.183 121 P CA 1.579 64.689 63.100 0.016 0.000 0.761 121 P CB -0.177 31.530 31.700 0.012 0.000 0.785 122 G N 3.435 112.257 108.800 0.037 0.000 2.284 122 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.247 122 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.247 122 G C 1.131 176.079 174.900 0.079 0.000 1.012 122 G CA 0.326 45.458 45.100 0.052 0.000 0.618 122 G HN 0.670 nan 8.290 nan 0.000 0.521 123 A N 0.598 123.462 122.820 0.074 0.000 2.167 123 A HA 0.622 4.941 4.320 -0.001 0.000 0.214 123 A C 2.667 180.314 177.584 0.105 0.000 1.151 123 A CA 1.958 54.063 52.037 0.113 0.000 0.735 123 A CB -0.609 18.444 19.000 0.089 0.000 0.802 123 A HN 1.830 nan 8.150 nan 0.000 0.467 124 A N -0.290 122.565 122.820 0.057 0.000 1.859 124 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 124 A C 2.100 179.678 177.584 -0.010 0.000 1.198 124 A CA 1.779 53.808 52.037 -0.013 0.000 0.629 124 A CB -1.056 17.908 19.000 -0.060 0.000 0.830 124 A HN 0.639 nan 8.150 nan 0.000 0.446 125 H N -2.821 116.280 119.070 0.051 0.000 2.387 125 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 125 H C 2.055 177.453 175.328 0.117 0.000 1.090 125 H CA 2.104 58.189 56.048 0.062 0.000 1.332 125 H CB -0.379 29.416 29.762 0.056 0.000 1.386 125 H HN 0.646 nan 8.280 nan 0.000 0.516 126 Y N 1.323 121.687 120.300 0.107 0.000 2.097 126 Y HA -0.222 4.327 4.550 -0.002 0.000 0.282 126 Y C 2.649 178.567 175.900 0.031 0.000 1.152 126 Y CA 1.108 59.243 58.100 0.058 0.000 1.136 126 Y CB -0.882 37.600 38.460 0.037 0.000 0.975 126 Y HN 0.092 nan 8.280 nan 0.000 0.498 127 L N -0.457 120.725 121.223 -0.069 0.000 1.994 127 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 127 L C 2.539 179.336 176.870 -0.121 0.000 1.071 127 L CA 1.692 56.423 54.840 -0.182 0.000 0.745 127 L CB -0.891 41.092 42.059 -0.127 0.000 0.892 127 L HN 0.329 nan 8.230 nan 0.000 0.431 128 A N -1.211 121.564 122.820 -0.074 0.000 1.986 128 A HA -0.278 4.042 4.320 -0.001 0.000 0.220 128 A C 2.446 180.023 177.584 -0.011 0.000 1.171 128 A CA 2.126 54.129 52.037 -0.057 0.000 0.640 128 A CB -0.817 18.135 19.000 -0.081 0.000 0.811 128 A HN 0.529 nan 8.150 nan 0.000 0.451 129 S N -0.662 115.049 115.700 0.017 0.000 2.356 129 S HA -0.053 4.417 4.470 -0.001 0.000 0.223 129 S C 2.195 176.797 174.600 0.003 0.000 1.032 129 S CA 1.513 59.738 58.200 0.042 0.000 1.005 129 S CB -0.451 62.810 63.200 0.102 0.000 0.867 129 S HN 0.851 nan 8.310 nan 0.000 0.449 130 A N 1.091 123.876 122.820 -0.058 0.000 1.972 130 A HA 0.017 4.337 4.320 -0.001 0.000 0.219 130 A C 2.048 179.625 177.584 -0.011 0.000 1.169 130 A CA 1.270 53.271 52.037 -0.060 0.000 0.635 130 A CB -0.638 18.279 19.000 -0.137 0.000 0.810 130 A HN 0.629 nan 8.150 nan 0.000 0.446 131 I N -0.414 120.159 120.570 0.005 0.000 2.286 131 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 131 I C 1.782 177.928 176.117 0.048 0.000 1.104 131 I CA 1.244 62.579 61.300 0.058 0.000 1.397 131 I CB -0.465 37.584 38.000 0.082 0.000 1.072 131 I HN 0.254 nan 8.210 nan 0.000 0.417 132 D N 1.003 121.423 120.400 0.033 0.000 2.117 132 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 132 D C 2.321 178.639 176.300 0.029 0.000 0.987 132 D CA 1.270 55.290 54.000 0.033 0.000 0.829 132 D CB -0.154 40.667 40.800 0.035 0.000 0.961 132 D HN 0.268 nan 8.370 nan 0.000 0.460 133 R N 0.646 121.161 120.500 0.025 0.000 2.092 133 R HA -0.007 4.332 4.340 -0.001 0.000 0.231 133 R C 2.297 178.608 176.300 0.019 0.000 1.119 133 R CA 1.075 57.188 56.100 0.022 0.000 0.970 133 R CB -0.213 30.099 30.300 0.020 0.000 0.864 133 R HN 0.067 nan 8.270 nan 0.000 0.440 134 A N 1.076 123.908 122.820 0.019 0.000 2.024 134 A HA 0.007 4.326 4.320 -0.001 0.000 0.220 134 A C 1.459 179.050 177.584 0.012 0.000 1.164 134 A CA 1.065 53.111 52.037 0.015 0.000 0.643 134 A CB -0.493 18.520 19.000 0.021 0.000 0.806 134 A HN 0.397 nan 8.150 nan 0.000 0.451 135 A N -2.184 120.647 122.820 0.018 0.000 2.665 135 A HA -0.114 4.205 4.320 -0.001 0.000 0.301 135 A C 0.117 177.705 177.584 0.006 0.000 1.509 135 A CA 0.744 52.790 52.037 0.015 0.000 0.789 135 A CB -2.334 16.674 19.000 0.013 0.000 1.024 135 A HN 0.577 nan 8.150 nan 0.000 0.460 136 L N 0.490 121.714 121.223 0.002 0.000 2.540 136 L HA 0.086 4.426 4.340 -0.001 0.000 0.276 136 L C -0.088 176.775 176.870 -0.012 0.000 1.212 136 L CA -0.190 54.640 54.840 -0.017 0.000 0.893 136 L CB -0.106 41.930 42.059 -0.039 0.000 1.138 136 L HN 0.315 nan 8.230 nan 0.000 0.491 137 P HA -0.204 nan 4.420 nan 0.000 0.219 137 P C 0.695 177.987 177.300 -0.013 0.000 1.146 137 P CA 1.084 64.177 63.100 -0.012 0.000 0.808 137 P CB 0.172 31.863 31.700 -0.016 0.000 0.779 138 Q N 0.297 120.084 119.800 -0.022 0.000 2.360 138 Q HA 0.088 4.427 4.340 -0.001 0.000 0.202 138 Q C 0.661 176.657 176.000 -0.007 0.000 0.915 138 Q CA 0.290 56.081 55.803 -0.020 0.000 0.943 138 Q CB -0.591 28.125 28.738 -0.037 0.000 1.064 138 Q HN 0.186 nan 8.270 nan 0.000 0.511 139 V N -2.127 117.789 119.914 0.003 0.000 2.459 139 V HA 0.376 4.496 4.120 -0.001 0.000 0.295 139 V C 1.048 177.155 176.094 0.022 0.000 1.029 139 V CA -0.781 61.534 62.300 0.026 0.000 0.874 139 V CB 1.777 33.632 31.823 0.052 0.000 0.985 139 V HN -0.107 nan 8.190 nan 0.000 0.438 140 V N 3.739 123.667 119.914 0.023 0.000 2.788 140 V HA 0.540 4.659 4.120 -0.001 0.000 0.251 140 V C 1.354 177.461 176.094 0.021 0.000 1.068 140 V CA 1.428 63.739 62.300 0.019 0.000 1.090 140 V CB -0.839 30.993 31.823 0.016 0.000 0.710 140 V HN 1.505 nan 8.190 nan 0.000 0.467 141 G N -0.392 108.424 108.800 0.027 0.000 2.320 141 G HA2 0.459 4.418 3.960 -0.001 0.000 0.297 141 G HA3 0.459 4.418 3.960 -0.001 0.000 0.297 141 G C -0.763 174.153 174.900 0.026 0.000 1.344 141 G CA 0.023 45.139 45.100 0.026 0.000 0.851 141 G HN 0.332 nan 8.290 nan 0.000 0.567 142 T N -2.126 112.438 114.554 0.017 0.000 2.887 142 T HA 0.838 5.187 4.350 -0.001 0.000 0.292 142 T C -0.716 173.974 174.700 -0.016 0.000 1.087 142 T CA -0.729 61.370 62.100 -0.001 0.000 1.009 142 T CB 2.240 71.103 68.868 -0.008 0.000 1.203 142 T HN 1.643 nan 8.240 nan 0.000 0.518 143 I N 0.322 120.863 120.570 -0.048 0.000 2.710 143 I HA 0.645 4.814 4.170 -0.001 0.000 0.290 143 I C -1.599 174.432 176.117 -0.143 0.000 1.318 143 I CA -0.901 60.359 61.300 -0.068 0.000 1.045 143 I CB 1.512 39.492 38.000 -0.033 0.000 1.307 143 I HN 1.164 nan 8.210 nan 0.000 0.424 144 A N 4.626 127.278 122.820 -0.281 0.000 2.374 144 A HA 0.876 5.195 4.320 -0.001 0.000 0.317 144 A C -0.073 177.263 177.584 -0.414 0.000 1.094 144 A CA 0.100 51.881 52.037 -0.426 0.000 0.765 144 A CB 1.603 20.219 19.000 -0.639 0.000 1.268 144 A HN 0.892 nan 8.150 nan 0.000 0.438 145 G N -0.179 108.494 108.800 -0.212 0.000 2.992 145 G HA2 0.348 4.307 3.960 -0.001 0.000 0.201 145 G HA3 0.348 4.307 3.960 -0.001 0.000 0.201 145 G C 0.398 175.303 174.900 0.008 0.000 2.057 145 G CA 1.131 46.194 45.100 -0.061 0.000 0.800 145 G HN 0.659 nan 8.290 nan 0.000 0.700 146 D N -1.352 119.056 120.400 0.013 0.000 2.626 146 D HA 0.065 4.704 4.640 -0.001 0.000 0.274 146 D C 0.540 176.850 176.300 0.016 0.000 1.045 146 D CA 0.794 54.819 54.000 0.041 0.000 0.925 146 D CB 0.516 41.338 40.800 0.038 0.000 1.260 146 D HN 0.271 nan 8.370 nan 0.000 0.490 147 D N -0.608 119.788 120.400 -0.007 0.000 2.673 147 D HA 0.205 4.844 4.640 -0.001 0.000 0.278 147 D C -0.773 175.506 176.300 -0.036 0.000 1.393 147 D CA -0.225 53.766 54.000 -0.015 0.000 0.805 147 D CB 0.200 40.995 40.800 -0.008 0.000 1.110 147 D HN -0.082 nan 8.370 nan 0.000 0.476 148 T N 0.155 114.676 114.554 -0.055 0.000 2.982 148 T HA 0.532 4.881 4.350 -0.001 0.000 0.321 148 T C -0.649 173.988 174.700 -0.104 0.000 1.229 148 T CA -0.562 61.495 62.100 -0.072 0.000 1.044 148 T CB 1.781 70.616 68.868 -0.055 0.000 1.184 148 T HN 0.052 nan 8.240 nan 0.000 0.477 149 I N 2.390 122.888 120.570 -0.119 0.000 2.545 149 I HA 0.482 4.651 4.170 -0.001 0.000 0.292 149 I C -0.897 175.150 176.117 -0.116 0.000 1.040 149 I CA -1.038 60.179 61.300 -0.139 0.000 1.068 149 I CB 2.111 40.006 38.000 -0.174 0.000 1.251 149 I HN 0.307 nan 8.210 nan 0.000 0.424 150 L N 6.133 127.301 121.223 -0.091 0.000 2.287 150 L HA 0.509 4.848 4.340 -0.001 0.000 0.287 150 L C -0.752 176.094 176.870 -0.040 0.000 1.022 150 L CA -0.846 53.959 54.840 -0.058 0.000 0.814 150 L CB 1.842 43.878 42.059 -0.038 0.000 1.217 150 L HN 0.299 nan 8.230 nan 0.000 0.420 151 V N 4.799 124.703 119.914 -0.017 0.000 2.328 151 V HA 0.206 4.325 4.120 -0.001 0.000 0.278 151 V C 0.263 176.389 176.094 0.053 0.000 1.021 151 V CA -0.643 61.680 62.300 0.038 0.000 0.838 151 V CB 1.781 33.673 31.823 0.116 0.000 0.999 151 V HN 0.401 nan 8.190 nan 0.000 0.447 152 V N 5.320 125.257 119.914 0.040 0.000 2.387 152 V HA 0.392 4.511 4.120 -0.001 0.000 0.260 152 V C 0.977 177.094 176.094 0.038 0.000 1.054 152 V CA -0.210 62.109 62.300 0.032 0.000 0.967 152 V CB 0.854 32.689 31.823 0.020 0.000 1.036 152 V HN 0.949 nan 8.190 nan 0.000 0.481 153 A N 6.369 129.212 122.820 0.039 0.000 2.440 153 A HA 0.493 4.812 4.320 -0.001 0.000 0.251 153 A C 0.609 178.203 177.584 0.017 0.000 1.089 153 A CA -0.415 51.640 52.037 0.030 0.000 0.779 153 A CB 0.103 19.120 19.000 0.028 0.000 1.022 153 A HN 0.987 nan 8.150 nan 0.000 0.492 154 R N 2.839 123.345 120.500 0.011 0.000 2.254 154 R HA 0.362 4.701 4.340 -0.001 0.000 0.318 154 R C -0.654 175.647 176.300 0.003 0.000 1.031 154 R CA -0.336 55.768 56.100 0.007 0.000 0.905 154 R CB 0.612 30.915 30.300 0.005 0.000 1.050 154 R HN 0.715 nan 8.270 nan 0.000 0.456 155 E N 3.807 124.009 120.200 0.003 0.000 2.459 155 E HA -0.051 4.298 4.350 -0.001 0.000 0.264 155 E C -1.373 175.226 176.600 -0.001 0.000 1.055 155 E CA -0.920 55.481 56.400 0.001 0.000 0.957 155 E CB 0.607 30.308 29.700 0.002 0.000 0.952 155 E HN 0.605 nan 8.360 nan 0.000 0.448 156 P HA -0.023 nan 4.420 nan 0.000 0.249 156 P C -0.437 176.861 177.300 -0.003 0.000 1.229 156 P CA 0.223 63.322 63.100 -0.002 0.000 0.788 156 P CB 0.223 31.921 31.700 -0.003 0.000 1.072 157 T N 1.295 115.846 114.554 -0.004 0.000 2.937 157 T HA 0.232 4.582 4.350 -0.001 0.000 0.316 157 T C 0.831 175.531 174.700 0.000 0.000 1.079 157 T CA 0.335 62.431 62.100 -0.006 0.000 1.131 157 T CB 0.409 69.270 68.868 -0.011 0.000 1.000 157 T HN 0.266 nan 8.240 nan 0.000 0.549 158 T N -0.862 113.693 114.554 0.002 0.000 2.950 158 T HA 0.595 4.944 4.350 -0.001 0.000 0.288 158 T C 1.665 176.376 174.700 0.018 0.000 1.035 158 T CA -0.410 61.695 62.100 0.008 0.000 1.028 158 T CB 1.602 70.474 68.868 0.007 0.000 1.109 158 T HN 0.490 nan 8.240 nan 0.000 0.514 159 G N 0.473 109.287 108.800 0.024 0.000 2.446 159 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.217 159 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.217 159 G C 1.753 176.679 174.900 0.043 0.000 1.168 159 G CA 0.904 46.026 45.100 0.038 0.000 0.771 159 G HN 1.156 nan 8.290 nan 0.000 0.551 160 A N 0.491 123.328 122.820 0.029 0.000 1.892 160 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 160 A C 2.347 179.947 177.584 0.027 0.000 1.188 160 A CA 2.144 54.197 52.037 0.027 0.000 0.631 160 A CB -0.555 18.455 19.000 0.016 0.000 0.822 160 A HN 0.483 nan 8.150 nan 0.000 0.447 161 Q N -0.550 119.258 119.800 0.014 0.000 2.061 161 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 161 Q C 2.181 178.174 176.000 -0.012 0.000 0.984 161 Q CA 1.526 57.328 55.803 -0.003 0.000 0.846 161 Q CB -0.365 28.365 28.738 -0.013 0.000 0.902 161 Q HN 0.685 nan 8.270 nan 0.000 0.421 162 L N 0.181 121.408 121.223 0.006 0.000 1.989 162 L HA -0.247 4.092 4.340 -0.001 0.000 0.211 162 L C 2.581 179.512 176.870 0.103 0.000 1.071 162 L CA 1.108 55.947 54.840 -0.001 0.000 0.749 162 L CB -0.781 41.344 42.059 0.109 0.000 0.890 162 L HN 0.268 nan 8.230 nan 0.000 0.431 163 A N 0.340 123.267 122.820 0.179 0.000 1.927 163 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 163 A C 2.369 180.042 177.584 0.149 0.000 1.185 163 A CA 2.104 54.268 52.037 0.212 0.000 0.639 163 A CB -1.406 17.661 19.000 0.110 0.000 0.820 163 A HN 0.500 nan 8.150 nan 0.000 0.451 164 G N -0.715 108.123 108.800 0.063 0.000 2.446 164 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.217 164 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.217 164 G C 1.657 176.559 174.900 0.002 0.000 1.168 164 G CA 1.430 46.547 45.100 0.028 0.000 0.771 164 G HN 0.569 nan 8.290 nan 0.000 0.551 165 M N -0.412 119.147 119.600 -0.069 0.000 2.115 165 M HA -0.107 4.372 4.480 -0.001 0.000 0.258 165 M C 2.423 178.646 176.300 -0.128 0.000 1.071 165 M CA 1.940 57.142 55.300 -0.163 0.000 1.100 165 M CB -0.414 31.984 32.600 -0.337 0.000 1.292 165 M HN 0.181 nan 8.290 nan 0.000 0.415 166 F N 1.034 120.976 119.950 -0.013 0.000 2.115 166 F HA -0.262 4.265 4.527 0.000 0.000 0.300 166 F C 2.590 178.381 175.800 -0.014 0.000 1.092 166 F CA 1.747 59.738 58.000 -0.016 0.000 1.245 166 F CB -1.124 37.865 39.000 -0.018 0.000 0.995 166 F HN 0.288 nan 8.300 nan 0.000 0.481 167 E N 1.062 121.364 120.200 0.170 0.000 2.000 167 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 167 E C 0.641 177.275 176.600 0.056 0.000 1.011 167 E CA 1.319 57.776 56.400 0.094 0.000 0.836 167 E CB -0.895 28.844 29.700 0.065 0.000 0.778 167 E HN 0.546 nan 8.360 nan 0.000 0.462 168 N N 1.091 119.810 118.700 0.031 0.000 3.124 168 N HA 0.074 4.813 4.740 -0.001 0.000 0.284 168 N C 0.529 176.042 175.510 0.005 0.000 1.209 168 N CA 0.009 53.068 53.050 0.014 0.000 1.149 168 N CB 0.850 39.340 38.487 0.004 0.000 1.434 168 N HN 0.047 nan 8.380 nan 0.000 0.529 169 L N -0.158 121.076 121.223 0.017 0.000 4.462 169 L HA 0.226 4.565 4.340 -0.001 0.000 0.441 169 L C 0.188 177.071 176.870 0.023 0.000 1.051 169 L CA 0.045 54.890 54.840 0.009 0.000 1.640 169 L CB 0.167 42.223 42.059 -0.004 0.000 1.727 169 L HN 0.160 nan 8.230 nan 0.000 0.627 170 R N 0.000 120.519 120.500 0.032 0.000 2.786 170 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 170 R CA 0.000 56.117 56.100 0.029 0.000 0.921 170 R CB 0.000 30.318 30.300 0.030 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535