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 3aoi_1_Y DATA FIRST_RESID 5 DATA SEQUENCE VKLTKAGYER LMQQLERERE RLQEATKILQ ELMESSDDYD DSGLEAAKQE DATA SEQUENCE KARIEARIDS LEDILSRAVI LEEGSGEVIG LGSVVELEDP LSGERLSVQV DATA SEQUENCE VSPAEANVLD TPMKISDASP MGKALLGHRV GDVLSLDTPK GRREFRVVAI DATA SEQUENCE HG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.106 176.094 0.020 0.000 1.182 5 V CA 0.000 62.309 62.300 0.016 0.000 1.235 5 V CB 0.000 31.835 31.823 0.021 0.000 1.184 6 K N 5.515 125.927 120.400 0.020 0.000 2.371 6 K HA 0.935 5.255 4.320 0.000 0.000 0.251 6 K C -1.367 175.252 176.600 0.031 0.000 0.934 6 K CA -0.854 55.446 56.287 0.022 0.000 0.798 6 K CB 2.943 35.450 32.500 0.011 0.000 1.204 6 K HN 0.577 nan 8.250 nan 0.000 0.427 7 L N -1.170 120.079 121.223 0.043 0.000 2.376 7 L HA 0.604 4.944 4.340 0.000 0.000 0.258 7 L C 0.053 176.955 176.870 0.053 0.000 1.013 7 L CA -1.183 53.692 54.840 0.058 0.000 0.822 7 L CB 1.713 43.833 42.059 0.102 0.000 1.388 7 L HN 0.653 nan 8.230 nan 0.000 0.413 8 T N -3.328 111.259 114.554 0.055 0.000 2.881 8 T HA 0.364 4.714 4.350 0.000 0.000 0.278 8 T C 0.749 175.493 174.700 0.073 0.000 0.982 8 T CA -0.793 61.334 62.100 0.046 0.000 0.989 8 T CB 1.639 70.528 68.868 0.035 0.000 1.058 8 T HN 0.669 nan 8.240 nan 0.000 0.529 9 K N 0.414 120.844 120.400 0.051 0.000 2.103 9 K HA -0.120 4.200 4.320 0.000 0.000 0.207 9 K C 2.525 179.191 176.600 0.109 0.000 1.048 9 K CA 1.377 57.704 56.287 0.068 0.000 0.930 9 K CB -0.621 31.896 32.500 0.027 0.000 0.716 9 K HN 0.726 nan 8.250 nan 0.000 0.444 10 A N 1.154 124.016 122.820 0.071 0.000 1.898 10 A HA -0.063 4.257 4.320 0.000 0.000 0.216 10 A C 2.431 180.052 177.584 0.063 0.000 1.181 10 A CA 1.808 53.880 52.037 0.058 0.000 0.620 10 A CB -1.010 18.012 19.000 0.036 0.000 0.819 10 A HN 0.416 nan 8.150 nan 0.000 0.442 11 G N -1.629 107.212 108.800 0.069 0.000 2.418 11 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 11 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 11 G C 1.557 176.499 174.900 0.069 0.000 1.158 11 G CA 1.259 46.394 45.100 0.057 0.000 0.771 11 G HN 0.578 nan 8.290 nan 0.000 0.545 12 Y N 1.109 121.409 120.300 -0.001 0.000 2.145 12 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 12 Y C 2.729 178.629 175.900 -0.001 0.000 1.145 12 Y CA 2.309 60.408 58.100 -0.001 0.000 1.148 12 Y CB -0.215 38.245 38.460 -0.001 0.000 0.981 12 Y HN 0.350 nan 8.280 nan 0.000 0.507 13 E N -0.046 120.208 120.200 0.091 0.000 2.038 13 E HA -0.264 4.086 4.350 0.000 0.000 0.195 13 E C 2.384 178.938 176.600 -0.076 0.000 1.000 13 E CA 1.413 57.818 56.400 0.007 0.000 0.803 13 E CB -0.125 29.618 29.700 0.072 0.000 0.750 13 E HN 0.466 nan 8.360 nan 0.000 0.448 14 R N 0.112 120.587 120.500 -0.042 0.000 2.094 14 R HA -0.177 4.163 4.340 0.000 0.000 0.239 14 R C 2.635 178.885 176.300 -0.083 0.000 1.137 14 R CA 1.646 57.718 56.100 -0.046 0.000 0.943 14 R CB -0.549 29.738 30.300 -0.022 0.000 0.850 14 R HN 0.310 nan 8.270 nan 0.000 0.433 15 L N -0.049 121.105 121.223 -0.115 0.000 2.046 15 L HA -0.179 4.161 4.340 0.000 0.000 0.208 15 L C 2.636 179.392 176.870 -0.190 0.000 1.077 15 L CA 0.916 55.674 54.840 -0.136 0.000 0.747 15 L CB -0.438 41.539 42.059 -0.136 0.000 0.896 15 L HN 0.205 nan 8.230 nan 0.000 0.432 16 M N 0.295 119.707 119.600 -0.315 0.000 2.086 16 M HA -0.223 4.257 4.480 0.000 0.000 0.261 16 M C 2.250 178.455 176.300 -0.158 0.000 1.067 16 M CA 1.870 56.985 55.300 -0.309 0.000 1.116 16 M CB -0.497 31.831 32.600 -0.453 0.000 1.348 16 M HN 0.136 nan 8.290 nan 0.000 0.407 17 Q N -0.748 118.979 119.800 -0.122 0.000 2.084 17 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 17 Q C 2.225 178.189 176.000 -0.060 0.000 0.978 17 Q CA 1.988 57.749 55.803 -0.070 0.000 0.844 17 Q CB -0.407 28.301 28.738 -0.050 0.000 0.898 17 Q HN 0.704 nan 8.270 nan 0.000 0.426 18 Q N 0.537 120.297 119.800 -0.066 0.000 2.061 18 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 18 Q C 2.132 178.103 176.000 -0.049 0.000 0.984 18 Q CA 1.310 57.083 55.803 -0.051 0.000 0.846 18 Q CB -0.114 28.593 28.738 -0.051 0.000 0.902 18 Q HN 0.340 nan 8.270 nan 0.000 0.421 19 L N 1.236 122.422 121.223 -0.062 0.000 2.083 19 L HA -0.186 4.154 4.340 0.000 0.000 0.209 19 L C 2.012 178.858 176.870 -0.040 0.000 1.083 19 L CA 1.816 56.626 54.840 -0.051 0.000 0.752 19 L CB -0.449 41.572 42.059 -0.062 0.000 0.899 19 L HN 0.193 nan 8.230 nan 0.000 0.433 20 E N -0.082 120.092 120.200 -0.043 0.000 2.031 20 E HA -0.242 4.108 4.350 0.000 0.000 0.193 20 E C 2.312 178.898 176.600 -0.023 0.000 0.994 20 E CA 1.276 57.658 56.400 -0.030 0.000 0.800 20 E CB -0.295 29.387 29.700 -0.031 0.000 0.752 20 E HN 0.393 nan 8.360 nan 0.000 0.447 21 R N 1.146 121.631 120.500 -0.024 0.000 2.083 21 R HA -0.087 4.253 4.340 0.000 0.000 0.237 21 R C 2.184 178.474 176.300 -0.017 0.000 1.137 21 R CA 0.982 57.071 56.100 -0.019 0.000 0.951 21 R CB -0.491 29.797 30.300 -0.019 0.000 0.851 21 R HN 0.183 nan 8.270 nan 0.000 0.434 22 E N 0.256 120.444 120.200 -0.020 0.000 2.204 22 E HA -0.154 4.196 4.350 0.000 0.000 0.195 22 E C 1.938 178.530 176.600 -0.014 0.000 0.990 22 E CA 0.877 57.267 56.400 -0.017 0.000 0.821 22 E CB -0.062 29.626 29.700 -0.019 0.000 0.750 22 E HN 0.344 nan 8.360 nan 0.000 0.477 23 R N 0.475 120.966 120.500 -0.015 0.000 2.073 23 R HA -0.078 4.262 4.340 0.000 0.000 0.229 23 R C 2.243 178.538 176.300 -0.009 0.000 1.120 23 R CA 1.071 57.163 56.100 -0.012 0.000 0.967 23 R CB -0.094 30.198 30.300 -0.012 0.000 0.862 23 R HN 0.249 nan 8.270 nan 0.000 0.436 24 E N 0.448 120.642 120.200 -0.009 0.000 2.077 24 E HA -0.180 4.170 4.350 0.000 0.000 0.193 24 E C 2.073 178.669 176.600 -0.006 0.000 0.989 24 E CA 1.050 57.446 56.400 -0.007 0.000 0.800 24 E CB -0.076 29.619 29.700 -0.008 0.000 0.746 24 E HN 0.288 nan 8.360 nan 0.000 0.452 25 R N 0.384 120.879 120.500 -0.007 0.000 2.096 25 R HA -0.116 4.224 4.340 0.000 0.000 0.235 25 R C 2.454 178.751 176.300 -0.005 0.000 1.127 25 R CA 0.853 56.949 56.100 -0.006 0.000 0.968 25 R CB -0.387 29.908 30.300 -0.008 0.000 0.861 25 R HN 0.116 nan 8.270 nan 0.000 0.440 26 L N 1.266 122.485 121.223 -0.006 0.000 2.093 26 L HA -0.159 4.181 4.340 0.000 0.000 0.208 26 L C 2.408 179.277 176.870 -0.003 0.000 1.085 26 L CA 1.719 56.556 54.840 -0.004 0.000 0.755 26 L CB -0.373 41.683 42.059 -0.005 0.000 0.904 26 L HN 0.152 nan 8.230 nan 0.000 0.435 27 Q N -0.755 119.043 119.800 -0.003 0.000 2.119 27 Q HA -0.215 4.125 4.340 0.000 0.000 0.201 27 Q C 2.007 178.007 176.000 -0.001 0.000 0.972 27 Q CA 1.703 57.505 55.803 -0.001 0.000 0.847 27 Q CB 0.047 28.784 28.738 -0.002 0.000 0.903 27 Q HN 0.645 nan 8.270 nan 0.000 0.433 28 E N -0.193 120.006 120.200 -0.001 0.000 2.047 28 E HA -0.153 4.197 4.350 0.000 0.000 0.191 28 E C 1.857 178.457 176.600 0.000 0.000 0.987 28 E CA 0.871 57.270 56.400 -0.001 0.000 0.799 28 E CB -0.088 29.611 29.700 -0.002 0.000 0.752 28 E HN 0.384 nan 8.360 nan 0.000 0.449 29 A N 0.804 123.624 122.820 -0.001 0.000 2.070 29 A HA -0.159 4.161 4.320 0.000 0.000 0.220 29 A C 2.267 179.852 177.584 0.002 0.000 1.159 29 A CA 1.593 53.630 52.037 0.000 0.000 0.656 29 A CB -0.624 18.376 19.000 -0.001 0.000 0.800 29 A HN 0.152 nan 8.150 nan 0.000 0.453 30 T N -0.555 114.000 114.554 0.002 0.000 2.639 30 T HA -0.124 4.226 4.350 0.000 0.000 0.261 30 T C 2.004 176.707 174.700 0.006 0.000 1.053 30 T CA 1.558 63.660 62.100 0.004 0.000 1.158 30 T CB -0.196 68.673 68.868 0.003 0.000 0.863 30 T HN 0.575 nan 8.240 nan 0.000 0.413 31 K N 0.273 120.675 120.400 0.005 0.000 2.032 31 K HA -0.211 4.109 4.320 0.000 0.000 0.218 31 K C 2.159 178.763 176.600 0.008 0.000 1.054 31 K CA 1.930 58.220 56.287 0.006 0.000 0.941 31 K CB -0.469 32.034 32.500 0.004 0.000 0.720 31 K HN 0.138 nan 8.250 nan 0.000 0.449 32 I N 1.225 121.799 120.570 0.007 0.000 2.113 32 I HA -0.317 3.853 4.170 0.000 0.000 0.242 32 I C 2.323 178.447 176.117 0.012 0.000 1.064 32 I CA 1.133 62.438 61.300 0.008 0.000 1.320 32 I CB -0.650 37.353 38.000 0.005 0.000 1.028 32 I HN 0.308 nan 8.210 nan 0.000 0.406 33 L N 0.289 121.520 121.223 0.012 0.000 2.046 33 L HA -0.251 4.089 4.340 0.000 0.000 0.208 33 L C 2.593 179.477 176.870 0.024 0.000 1.077 33 L CA 2.128 56.979 54.840 0.017 0.000 0.747 33 L CB -0.966 41.101 42.059 0.014 0.000 0.896 33 L HN 0.514 nan 8.230 nan 0.000 0.432 34 Q N -1.019 118.792 119.800 0.018 0.000 2.124 34 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 34 Q C 1.754 177.767 176.000 0.021 0.000 0.977 34 Q CA 1.764 57.579 55.803 0.019 0.000 0.850 34 Q CB -0.209 28.536 28.738 0.012 0.000 0.901 34 Q HN 0.577 nan 8.270 nan 0.000 0.429 35 E N 0.923 121.135 120.200 0.020 0.000 2.051 35 E HA -0.161 4.189 4.350 0.000 0.000 0.192 35 E C 2.242 178.862 176.600 0.032 0.000 0.991 35 E CA 1.017 57.430 56.400 0.021 0.000 0.799 35 E CB -0.328 29.383 29.700 0.017 0.000 0.748 35 E HN 0.455 nan 8.360 nan 0.000 0.449 36 L N 0.063 121.310 121.223 0.039 0.000 2.046 36 L HA -0.174 4.166 4.340 0.000 0.000 0.208 36 L C 2.686 179.616 176.870 0.100 0.000 1.077 36 L CA 0.950 55.826 54.840 0.061 0.000 0.747 36 L CB -0.277 41.810 42.059 0.048 0.000 0.896 36 L HN 0.131 nan 8.230 nan 0.000 0.432 37 M N -0.557 119.095 119.600 0.086 0.000 2.149 37 M HA -0.214 4.266 4.480 0.000 0.000 0.261 37 M C 2.025 178.354 176.300 0.049 0.000 1.064 37 M CA 1.764 57.122 55.300 0.097 0.000 1.102 37 M CB -0.103 32.534 32.600 0.062 0.000 1.369 37 M HN 0.123 nan 8.290 nan 0.000 0.408 38 E N -1.658 118.559 120.200 0.030 0.000 2.385 38 E HA -0.054 4.297 4.350 0.000 0.000 0.194 38 E C 1.961 178.567 176.600 0.010 0.000 1.013 38 E CA 0.594 56.997 56.400 0.005 0.000 0.866 38 E CB -0.065 29.637 29.700 0.003 0.000 0.832 38 E HN 0.485 nan 8.360 nan 0.000 0.500 39 S N 0.908 116.630 115.700 0.037 0.000 2.354 39 S HA -0.168 4.302 4.470 0.000 0.000 0.219 39 S C 1.178 175.805 174.600 0.045 0.000 1.035 39 S CA 1.419 59.646 58.200 0.044 0.000 1.037 39 S CB -0.151 63.087 63.200 0.062 0.000 0.956 39 S HN 0.190 nan 8.310 nan 0.000 0.428 40 S N 1.592 117.345 115.700 0.089 0.000 3.462 40 S HA -0.221 4.249 4.470 0.000 0.000 0.370 40 S C 0.344 174.989 174.600 0.074 0.000 1.028 40 S CA 1.058 59.300 58.200 0.069 0.000 1.119 40 S CB -1.601 61.518 63.200 -0.134 0.000 0.906 40 S HN 0.893 nan 8.310 nan 0.000 0.471 41 D N 1.658 122.113 120.400 0.091 0.000 2.454 41 D HA 0.021 4.661 4.640 0.000 0.000 0.247 41 D C 0.635 176.987 176.300 0.086 0.000 1.143 41 D CA 0.785 54.823 54.000 0.064 0.000 0.972 41 D CB -0.105 40.722 40.800 0.044 0.000 1.070 41 D HN 0.316 nan 8.370 nan 0.000 0.433 42 D N -0.188 120.260 120.400 0.079 0.000 2.943 42 D HA 0.054 4.694 4.640 0.000 0.000 0.249 42 D C -0.682 175.666 176.300 0.081 0.000 1.231 42 D CA -0.439 53.600 54.000 0.065 0.000 0.979 42 D CB -0.851 39.967 40.800 0.029 0.000 1.053 42 D HN 0.111 nan 8.370 nan 0.000 0.504 43 Y N 1.477 121.777 120.300 -0.001 0.000 2.279 43 Y HA 0.134 4.684 4.550 0.000 0.000 0.350 43 Y C 0.895 176.794 175.900 -0.001 0.000 1.288 43 Y CA 0.530 58.629 58.100 -0.001 0.000 1.547 43 Y CB 0.440 38.899 38.460 -0.001 0.000 1.381 43 Y HN 0.347 nan 8.280 nan 0.000 0.630 44 D N 1.992 121.824 120.400 -0.947 0.000 2.812 44 D HA -0.212 4.428 4.640 0.000 0.000 0.237 44 D C -1.158 174.987 176.300 -0.260 0.000 1.162 44 D CA 1.384 55.060 54.000 -0.540 0.000 0.740 44 D CB -0.934 39.748 40.800 -0.197 0.000 1.000 44 D HN 0.638 nan 8.370 nan 0.000 0.416 45 D N -2.087 118.162 120.400 -0.253 0.000 3.009 45 D HA 0.284 4.924 4.640 0.000 0.000 0.318 45 D C 1.261 177.489 176.300 -0.121 0.000 1.273 45 D CA 0.266 54.184 54.000 -0.135 0.000 1.001 45 D CB 0.531 41.276 40.800 -0.091 0.000 1.411 45 D HN 0.086 nan 8.370 nan 0.000 0.577 46 S N -0.417 115.237 115.700 -0.077 0.000 2.359 46 S HA -0.117 4.353 4.470 0.000 0.000 0.224 46 S C 2.055 176.618 174.600 -0.061 0.000 1.035 46 S CA 1.989 60.153 58.200 -0.060 0.000 1.018 46 S CB -1.113 62.064 63.200 -0.039 0.000 0.876 46 S HN 0.637 nan 8.310 nan 0.000 0.448 47 G N 3.392 112.158 108.800 -0.058 0.000 2.843 47 G HA2 -0.309 3.651 3.960 0.000 0.000 0.232 47 G HA3 -0.309 3.651 3.960 0.000 0.000 0.232 47 G C 1.343 176.218 174.900 -0.042 0.000 1.186 47 G CA 1.679 46.753 45.100 -0.044 0.000 0.766 47 G HN 0.448 nan 8.290 nan 0.000 0.647 48 L N 0.283 121.465 121.223 -0.068 0.000 1.988 48 L HA -0.008 4.332 4.340 0.000 0.000 0.207 48 L C 2.924 179.772 176.870 -0.037 0.000 1.071 48 L CA 1.753 56.566 54.840 -0.045 0.000 0.744 48 L CB -1.522 40.498 42.059 -0.065 0.000 0.893 48 L HN 0.240 nan 8.230 nan 0.000 0.433 49 E N 0.049 120.217 120.200 -0.054 0.000 2.130 49 E HA -0.199 4.151 4.350 0.000 0.000 0.196 49 E C 2.208 178.792 176.600 -0.026 0.000 0.998 49 E CA 1.457 57.834 56.400 -0.038 0.000 0.806 49 E CB -0.164 29.509 29.700 -0.045 0.000 0.738 49 E HN 0.449 nan 8.360 nan 0.000 0.459 50 A N 1.179 123.983 122.820 -0.028 0.000 1.855 50 A HA -0.015 4.305 4.320 0.000 0.000 0.215 50 A C 2.440 180.016 177.584 -0.014 0.000 1.191 50 A CA 2.067 54.092 52.037 -0.020 0.000 0.613 50 A CB -0.753 18.235 19.000 -0.020 0.000 0.829 50 A HN 0.272 nan 8.150 nan 0.000 0.442 51 A N -0.207 122.606 122.820 -0.012 0.000 1.908 51 A HA -0.197 4.123 4.320 0.000 0.000 0.218 51 A C 2.141 179.723 177.584 -0.004 0.000 1.181 51 A CA 1.920 53.953 52.037 -0.006 0.000 0.627 51 A CB -0.460 18.539 19.000 -0.001 0.000 0.818 51 A HN 0.521 nan 8.150 nan 0.000 0.445 52 K N -0.933 119.465 120.400 -0.004 0.000 2.057 52 K HA -0.182 4.138 4.320 0.000 0.000 0.206 52 K C 2.410 179.008 176.600 -0.004 0.000 1.050 52 K CA 1.500 57.786 56.287 -0.002 0.000 0.935 52 K CB -0.176 32.323 32.500 -0.001 0.000 0.715 52 K HN 0.717 nan 8.250 nan 0.000 0.439 53 Q N 1.285 121.080 119.800 -0.007 0.000 2.050 53 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 53 Q C 2.048 178.045 176.000 -0.006 0.000 0.980 53 Q CA 1.820 57.619 55.803 -0.007 0.000 0.840 53 Q CB 0.049 28.781 28.738 -0.010 0.000 0.898 53 Q HN 0.265 nan 8.270 nan 0.000 0.424 54 E N 0.620 120.816 120.200 -0.007 0.000 2.058 54 E HA -0.226 4.125 4.350 0.000 0.000 0.194 54 E C 1.937 178.535 176.600 -0.005 0.000 0.997 54 E CA 1.526 57.922 56.400 -0.006 0.000 0.801 54 E CB -0.038 29.659 29.700 -0.006 0.000 0.746 54 E HN 0.193 nan 8.360 nan 0.000 0.450 55 K N -0.411 119.987 120.400 -0.003 0.000 2.152 55 K HA -0.185 4.135 4.320 0.000 0.000 0.206 55 K C 2.004 178.602 176.600 -0.003 0.000 1.048 55 K CA 1.062 57.347 56.287 -0.002 0.000 0.933 55 K CB -0.195 32.305 32.500 -0.000 0.000 0.721 55 K HN 0.259 nan 8.250 nan 0.000 0.447 56 A N 1.198 124.016 122.820 -0.003 0.000 1.855 56 A HA -0.186 4.134 4.320 0.000 0.000 0.215 56 A C 2.051 179.633 177.584 -0.004 0.000 1.191 56 A CA 1.523 53.559 52.037 -0.003 0.000 0.613 56 A CB -0.573 18.425 19.000 -0.003 0.000 0.829 56 A HN 0.315 nan 8.150 nan 0.000 0.442 57 R N -0.473 120.025 120.500 -0.005 0.000 2.133 57 R HA -0.177 4.164 4.340 0.000 0.000 0.247 57 R C 1.847 178.144 176.300 -0.006 0.000 1.151 57 R CA 1.928 58.025 56.100 -0.005 0.000 0.971 57 R CB -0.339 29.957 30.300 -0.006 0.000 0.866 57 R HN 0.471 nan 8.270 nan 0.000 0.447 58 I N 1.234 121.800 120.570 -0.006 0.000 2.133 58 I HA -0.229 3.941 4.170 0.000 0.000 0.238 58 I C 2.057 178.170 176.117 -0.007 0.000 1.074 58 I CA 1.609 62.904 61.300 -0.007 0.000 1.342 58 I CB -1.296 36.700 38.000 -0.006 0.000 1.053 58 I HN 0.303 nan 8.210 nan 0.000 0.404 59 E N 1.110 121.307 120.200 -0.005 0.000 2.147 59 E HA -0.254 4.096 4.350 0.000 0.000 0.199 59 E C 2.241 178.837 176.600 -0.005 0.000 1.005 59 E CA 1.652 58.049 56.400 -0.005 0.000 0.810 59 E CB -0.240 29.458 29.700 -0.003 0.000 0.736 59 E HN 0.538 nan 8.360 nan 0.000 0.460 60 A N 1.223 124.040 122.820 -0.005 0.000 1.877 60 A HA -0.180 4.140 4.320 0.000 0.000 0.216 60 A C 2.098 179.678 177.584 -0.007 0.000 1.186 60 A CA 1.505 53.539 52.037 -0.005 0.000 0.620 60 A CB -0.350 18.647 19.000 -0.005 0.000 0.822 60 A HN 0.044 nan 8.150 nan 0.000 0.443 61 R N -0.905 119.590 120.500 -0.008 0.000 2.120 61 R HA -0.051 4.289 4.340 0.000 0.000 0.234 61 R C 1.786 178.078 176.300 -0.013 0.000 1.123 61 R CA 1.339 57.432 56.100 -0.011 0.000 0.975 61 R CB -0.458 29.835 30.300 -0.012 0.000 0.866 61 R HN 0.504 nan 8.270 nan 0.000 0.446 62 I N 0.935 121.498 120.570 -0.012 0.000 2.202 62 I HA -0.264 3.906 4.170 0.000 0.000 0.242 62 I C 1.695 177.805 176.117 -0.011 0.000 1.091 62 I CA 1.637 62.929 61.300 -0.013 0.000 1.368 62 I CB -0.373 37.620 38.000 -0.011 0.000 1.058 62 I HN 0.124 nan 8.210 nan 0.000 0.410 63 D N 0.033 120.429 120.400 -0.008 0.000 2.104 63 D HA -0.150 4.490 4.640 0.000 0.000 0.194 63 D C 2.304 178.601 176.300 -0.006 0.000 0.994 63 D CA 1.744 55.741 54.000 -0.006 0.000 0.830 63 D CB -0.108 40.690 40.800 -0.004 0.000 0.959 63 D HN 0.252 nan 8.370 nan 0.000 0.452 64 S N 0.550 116.246 115.700 -0.007 0.000 2.399 64 S HA -0.067 4.403 4.470 0.000 0.000 0.231 64 S C 2.203 176.797 174.600 -0.010 0.000 1.022 64 S CA 0.423 58.619 58.200 -0.007 0.000 0.983 64 S CB -0.085 63.111 63.200 -0.007 0.000 0.803 64 S HN 0.260 nan 8.310 nan 0.000 0.480 65 L N 0.894 122.107 121.223 -0.016 0.000 2.072 65 L HA -0.040 4.300 4.340 0.000 0.000 0.205 65 L C 2.410 179.266 176.870 -0.023 0.000 1.079 65 L CA 1.227 56.052 54.840 -0.025 0.000 0.752 65 L CB -0.426 41.612 42.059 -0.033 0.000 0.906 65 L HN 0.325 nan 8.230 nan 0.000 0.436 66 E N -0.411 119.779 120.200 -0.016 0.000 2.285 66 E HA -0.184 4.166 4.350 0.000 0.000 0.194 66 E C 1.443 178.044 176.600 0.001 0.000 0.997 66 E CA 0.626 57.021 56.400 -0.009 0.000 0.845 66 E CB 0.163 29.859 29.700 -0.006 0.000 0.782 66 E HN 0.338 nan 8.360 nan 0.000 0.491 67 D N 0.351 120.751 120.400 0.000 0.000 2.085 67 D HA -0.093 4.547 4.640 0.000 0.000 0.199 67 D C 1.811 178.118 176.300 0.011 0.000 0.981 67 D CA 0.681 54.684 54.000 0.006 0.000 0.834 67 D CB 0.089 40.891 40.800 0.003 0.000 0.992 67 D HN 0.006 nan 8.370 nan 0.000 0.457 68 I N 0.750 121.325 120.570 0.007 0.000 2.208 68 I HA -0.205 3.965 4.170 0.000 0.000 0.245 68 I C 2.407 178.542 176.117 0.029 0.000 1.097 68 I CA 0.906 62.214 61.300 0.014 0.000 1.363 68 I CB -1.064 36.939 38.000 0.006 0.000 1.051 68 I HN 0.144 nan 8.210 nan 0.000 0.413 69 L N 0.450 121.685 121.223 0.020 0.000 2.291 69 L HA -0.125 4.215 4.340 0.000 0.000 0.214 69 L C 2.677 179.596 176.870 0.082 0.000 1.120 69 L CA 1.095 55.963 54.840 0.047 0.000 0.799 69 L CB -0.398 41.646 42.059 -0.024 0.000 0.925 69 L HN 0.326 nan 8.230 nan 0.000 0.446 70 S N 1.360 117.089 115.700 0.049 0.000 2.387 70 S HA -0.139 4.331 4.470 0.000 0.000 0.226 70 S C 1.386 176.014 174.600 0.045 0.000 1.026 70 S CA 0.458 58.686 58.200 0.047 0.000 0.972 70 S CB 0.014 63.230 63.200 0.028 0.000 0.814 70 S HN 0.517 nan 8.310 nan 0.000 0.477 71 R N 1.104 121.628 120.500 0.041 0.000 2.834 71 R HA 0.737 5.077 4.340 0.000 0.000 0.362 71 R C -0.285 176.036 176.300 0.034 0.000 1.147 71 R CA 0.106 56.225 56.100 0.032 0.000 1.125 71 R CB -0.036 30.276 30.300 0.020 0.000 1.361 71 R HN 0.281 nan 8.270 nan 0.000 0.598 72 A N 0.368 123.218 122.820 0.051 0.000 2.306 72 A HA 0.762 5.082 4.320 0.000 0.000 0.330 72 A C -0.319 177.284 177.584 0.031 0.000 1.146 72 A CA -0.713 51.355 52.037 0.051 0.000 0.827 72 A CB 1.124 20.177 19.000 0.089 0.000 1.178 72 A HN 0.136 nan 8.150 nan 0.000 0.490 73 V N 1.515 121.440 119.914 0.018 0.000 2.850 73 V HA 0.538 4.658 4.120 0.000 0.000 0.315 73 V C -0.440 175.649 176.094 -0.008 0.000 1.064 73 V CA -0.468 61.830 62.300 -0.003 0.000 0.979 73 V CB 1.631 33.452 31.823 -0.003 0.000 1.039 73 V HN 0.838 nan 8.190 nan 0.000 0.452 74 I N 3.217 123.769 120.570 -0.031 0.000 2.474 74 I HA 0.669 4.839 4.170 0.000 0.000 0.294 74 I C -1.315 174.786 176.117 -0.026 0.000 1.005 74 I CA -0.427 60.852 61.300 -0.035 0.000 1.113 74 I CB 1.535 39.484 38.000 -0.084 0.000 1.289 74 I HN 0.422 nan 8.210 nan 0.000 0.436 75 L N 7.163 128.377 121.223 -0.015 0.000 2.343 75 L HA 0.465 4.805 4.340 0.000 0.000 0.278 75 L C 0.122 176.986 176.870 -0.009 0.000 0.996 75 L CA -0.273 54.561 54.840 -0.011 0.000 0.831 75 L CB 1.457 43.513 42.059 -0.005 0.000 1.232 75 L HN 0.562 nan 8.230 nan 0.000 0.413 76 E N 5.131 125.324 120.200 -0.011 0.000 1.852 76 E HA 0.054 4.404 4.350 0.000 0.000 0.276 76 E C -0.835 175.763 176.600 -0.003 0.000 1.163 76 E CA -0.039 56.356 56.400 -0.008 0.000 1.117 76 E CB 0.348 30.041 29.700 -0.012 0.000 1.124 76 E HN 0.719 nan 8.360 nan 0.000 0.458 77 E N 2.571 122.772 120.200 0.002 0.000 2.683 77 E HA 0.337 4.687 4.350 0.000 0.000 0.224 77 E C 0.404 177.011 176.600 0.010 0.000 1.046 77 E CA -0.745 55.658 56.400 0.005 0.000 0.811 77 E CB 1.080 30.782 29.700 0.003 0.000 1.296 77 E HN 0.384 nan 8.360 nan 0.000 0.421 78 G N 1.649 110.456 108.800 0.011 0.000 2.744 78 G HA2 -0.011 3.949 3.960 0.000 0.000 0.211 78 G HA3 -0.011 3.949 3.960 0.000 0.000 0.211 78 G C 0.465 175.378 174.900 0.021 0.000 1.146 78 G CA -0.026 45.084 45.100 0.017 0.000 0.787 78 G HN 0.382 nan 8.290 nan 0.000 0.534 79 S N -0.997 114.712 115.700 0.015 0.000 2.621 79 S HA 0.801 5.271 4.470 0.000 0.000 0.302 79 S C 0.159 174.766 174.600 0.012 0.000 1.093 79 S CA 0.235 58.444 58.200 0.015 0.000 1.017 79 S CB 1.923 65.130 63.200 0.011 0.000 1.077 79 S HN 1.076 nan 8.310 nan 0.000 0.517 80 G N 1.061 109.868 108.800 0.013 0.000 2.351 80 G HA2 0.213 4.173 3.960 0.000 0.000 0.353 80 G HA3 0.213 4.173 3.960 0.000 0.000 0.353 80 G C -0.426 174.481 174.900 0.011 0.000 1.358 80 G CA -0.194 44.912 45.100 0.009 0.000 0.995 80 G HN 0.541 nan 8.290 nan 0.000 0.611 81 E N -1.255 118.950 120.200 0.008 0.000 2.378 81 E HA 0.333 4.683 4.350 0.000 0.000 0.200 81 E C 1.441 178.046 176.600 0.008 0.000 0.882 81 E CA 0.661 57.067 56.400 0.009 0.000 1.061 81 E CB 0.388 30.094 29.700 0.011 0.000 1.049 81 E HN 0.663 nan 8.360 nan 0.000 0.494 82 V N 2.992 122.910 119.914 0.007 0.000 2.763 82 V HA -0.013 4.107 4.120 0.000 0.000 0.306 82 V C 0.832 176.925 176.094 -0.001 0.000 1.059 82 V CA 0.225 62.528 62.300 0.005 0.000 1.138 82 V CB 0.457 32.276 31.823 -0.007 0.000 0.940 82 V HN 0.212 nan 8.190 nan 0.000 0.489 83 I N 4.500 125.071 120.570 0.001 0.000 2.581 83 I HA 0.343 4.513 4.170 0.000 0.000 0.285 83 I C 0.984 177.090 176.117 -0.017 0.000 1.129 83 I CA 0.831 62.129 61.300 -0.003 0.000 1.397 83 I CB 0.034 38.040 38.000 0.009 0.000 1.399 83 I HN 0.802 nan 8.210 nan 0.000 0.537 84 G N 6.046 114.839 108.800 -0.012 0.000 3.105 84 G HA2 0.620 4.580 3.960 0.000 0.000 0.277 84 G HA3 0.620 4.580 3.960 0.000 0.000 0.277 84 G C -0.754 174.141 174.900 -0.008 0.000 1.375 84 G CA -1.034 44.057 45.100 -0.015 0.000 0.962 84 G HN 0.379 nan 8.290 nan 0.000 0.541 85 L N 1.043 122.262 121.223 -0.007 0.000 2.584 85 L HA 0.319 4.659 4.340 0.000 0.000 0.272 85 L C 1.587 178.459 176.870 0.003 0.000 1.195 85 L CA 1.667 56.506 54.840 -0.002 0.000 0.920 85 L CB 0.474 42.533 42.059 -0.001 0.000 1.173 85 L HN 1.186 nan 8.230 nan 0.000 0.489 86 G N 1.731 110.534 108.800 0.006 0.000 2.213 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 86 G C 0.290 175.198 174.900 0.013 0.000 0.992 86 G CA 0.007 45.114 45.100 0.011 0.000 0.632 86 G HN 0.555 nan 8.290 nan 0.000 0.511 87 S N 0.328 116.034 115.700 0.009 0.000 2.531 87 S HA 0.487 4.957 4.470 0.000 0.000 0.279 87 S C 0.383 174.988 174.600 0.008 0.000 1.305 87 S CA -0.004 58.202 58.200 0.009 0.000 1.058 87 S CB 2.109 65.310 63.200 0.002 0.000 0.899 87 S HN 0.914 nan 8.310 nan 0.000 0.493 88 V N 4.293 124.217 119.914 0.016 0.000 2.304 88 V HA 0.277 4.397 4.120 0.000 0.000 0.269 88 V C 0.176 176.258 176.094 -0.020 0.000 1.036 88 V CA -0.705 61.604 62.300 0.015 0.000 0.840 88 V CB 0.369 32.225 31.823 0.054 0.000 1.036 88 V HN 0.669 nan 8.190 nan 0.000 0.466 89 V N 4.010 123.905 119.914 -0.033 0.000 2.863 89 V HA 0.456 4.576 4.120 0.000 0.000 0.307 89 V C 0.174 176.228 176.094 -0.067 0.000 1.061 89 V CA -0.621 61.644 62.300 -0.058 0.000 1.024 89 V CB 1.734 33.535 31.823 -0.037 0.000 1.049 89 V HN 0.893 nan 8.190 nan 0.000 0.471 90 E N 2.796 122.947 120.200 -0.081 0.000 2.241 90 E HA 0.541 4.891 4.350 0.000 0.000 0.263 90 E C -1.578 174.995 176.600 -0.044 0.000 0.882 90 E CA -0.480 55.882 56.400 -0.065 0.000 0.769 90 E CB 2.060 31.717 29.700 -0.071 0.000 1.185 90 E HN 0.459 nan 8.360 nan 0.000 0.415 91 L N 2.294 123.485 121.223 -0.053 0.000 2.329 91 L HA 0.481 4.821 4.340 0.000 0.000 0.279 91 L C -0.009 176.905 176.870 0.073 0.000 1.014 91 L CA -0.731 54.106 54.840 -0.005 0.000 0.814 91 L CB 1.743 43.740 42.059 -0.103 0.000 1.257 91 L HN 0.539 nan 8.230 nan 0.000 0.424 92 E N 2.782 123.088 120.200 0.177 0.000 2.158 92 E HA 0.119 4.469 4.350 0.000 0.000 0.271 92 E C -1.228 175.566 176.600 0.323 0.000 0.911 92 E CA -0.707 55.813 56.400 0.201 0.000 0.767 92 E CB 1.833 31.593 29.700 0.101 0.000 1.120 92 E HN 0.519 nan 8.360 nan 0.000 0.405 93 D N 5.566 126.179 120.400 0.356 0.000 2.383 93 D HA 0.073 4.713 4.640 0.000 0.000 0.252 93 D C -1.764 174.526 176.300 -0.017 0.000 1.166 93 D CA -1.962 52.090 54.000 0.088 0.000 0.879 93 D CB 1.563 42.446 40.800 0.138 0.000 1.164 93 D HN 0.312 nan 8.370 nan 0.000 0.462 94 P HA -0.205 nan 4.420 nan 0.000 0.201 94 P C 1.680 178.950 177.300 -0.049 0.000 1.046 94 P CA 1.098 64.154 63.100 -0.073 0.000 0.942 94 P CB 0.067 31.699 31.700 -0.113 0.000 0.733 95 L N -0.342 120.840 121.223 -0.067 0.000 2.017 95 L HA -0.310 4.030 4.340 0.000 0.000 0.234 95 L C 2.531 179.388 176.870 -0.022 0.000 1.097 95 L CA 3.194 58.008 54.840 -0.045 0.000 0.816 95 L CB -2.226 39.800 42.059 -0.055 0.000 0.914 95 L HN 0.117 nan 8.230 nan 0.000 0.444 96 S N -0.789 114.902 115.700 -0.014 0.000 2.489 96 S HA 0.172 4.642 4.470 0.000 0.000 0.228 96 S C 1.596 176.209 174.600 0.022 0.000 0.995 96 S CA 0.309 58.514 58.200 0.008 0.000 0.934 96 S CB -0.193 63.019 63.200 0.020 0.000 0.771 96 S HN 0.741 nan 8.310 nan 0.000 0.522 97 G N 0.900 109.717 108.800 0.028 0.000 2.198 97 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 97 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 97 G C -0.250 174.684 174.900 0.058 0.000 1.042 97 G CA 0.243 45.367 45.100 0.039 0.000 0.791 97 G HN 0.612 nan 8.290 nan 0.000 0.502 98 E N 0.363 120.614 120.200 0.086 0.000 2.290 98 E HA 0.468 4.818 4.350 0.000 0.000 0.277 98 E C 1.009 177.666 176.600 0.096 0.000 1.035 98 E CA -0.307 56.148 56.400 0.092 0.000 0.873 98 E CB 0.365 30.140 29.700 0.125 0.000 1.029 98 E HN 0.403 nan 8.360 nan 0.000 0.419 99 R N 3.431 123.964 120.500 0.054 0.000 2.368 99 R HA 0.500 4.840 4.340 0.000 0.000 0.302 99 R C -0.886 175.415 176.300 0.000 0.000 1.002 99 R CA -1.006 55.114 56.100 0.034 0.000 0.929 99 R CB 0.951 31.268 30.300 0.028 0.000 1.073 99 R HN 0.379 nan 8.270 nan 0.000 0.464 100 L N 0.780 121.984 121.223 -0.033 0.000 2.431 100 L HA 0.349 4.689 4.340 0.000 0.000 0.266 100 L C -0.924 175.908 176.870 -0.064 0.000 0.978 100 L CA -0.187 54.609 54.840 -0.074 0.000 0.822 100 L CB 2.353 44.307 42.059 -0.173 0.000 1.310 100 L HN 0.572 nan 8.230 nan 0.000 0.409 101 S N 3.813 119.485 115.700 -0.047 0.000 2.456 101 S HA 0.887 5.357 4.470 0.000 0.000 0.316 101 S C -1.200 173.378 174.600 -0.038 0.000 1.089 101 S CA -0.371 57.812 58.200 -0.027 0.000 1.101 101 S CB 0.926 64.127 63.200 0.001 0.000 0.995 101 S HN 0.543 nan 8.310 nan 0.000 0.468 102 V N 4.465 124.355 119.914 -0.039 0.000 3.007 102 V HA 0.613 4.733 4.120 0.000 0.000 0.311 102 V C -0.984 175.097 176.094 -0.021 0.000 1.120 102 V CA -0.666 61.611 62.300 -0.038 0.000 0.980 102 V CB 2.309 34.094 31.823 -0.063 0.000 1.033 102 V HN 0.884 nan 8.190 nan 0.000 0.429 103 Q N 2.532 122.323 119.800 -0.014 0.000 2.350 103 Q HA 0.506 4.846 4.340 0.000 0.000 0.255 103 Q C -1.772 174.225 176.000 -0.005 0.000 0.951 103 Q CA -0.384 55.416 55.803 -0.004 0.000 0.751 103 Q CB 2.017 30.758 28.738 0.005 0.000 1.296 103 Q HN 0.580 nan 8.270 nan 0.000 0.453 104 V N 3.968 123.879 119.914 -0.006 0.000 2.637 104 V HA 0.362 4.482 4.120 0.000 0.000 0.296 104 V C 0.496 176.590 176.094 -0.000 0.000 1.046 104 V CA 0.002 62.300 62.300 -0.005 0.000 1.066 104 V CB 0.790 32.610 31.823 -0.006 0.000 0.968 104 V HN 0.612 nan 8.190 nan 0.000 0.483 105 V N 1.192 121.107 119.914 0.001 0.000 3.202 105 V HA 0.668 4.788 4.120 0.000 0.000 0.306 105 V C -0.113 175.983 176.094 0.004 0.000 1.283 105 V CA -0.861 61.442 62.300 0.005 0.000 1.065 105 V CB 1.651 33.479 31.823 0.008 0.000 1.079 105 V HN 0.677 nan 8.190 nan 0.000 0.448 106 S N 0.727 116.432 115.700 0.008 0.000 2.573 106 S HA 0.312 4.782 4.470 0.000 0.000 0.277 106 S C -1.446 173.158 174.600 0.006 0.000 1.346 106 S CA -0.197 58.008 58.200 0.008 0.000 1.034 106 S CB 0.883 64.091 63.200 0.013 0.000 0.879 106 S HN 0.786 nan 8.310 nan 0.000 0.528 107 P HA -0.160 nan 4.420 nan 0.000 0.218 107 P C 0.833 178.134 177.300 0.002 0.000 1.150 107 P CA 1.712 64.813 63.100 0.002 0.000 0.841 107 P CB 0.050 31.752 31.700 0.002 0.000 0.784 108 A N -0.849 121.973 122.820 0.004 0.000 2.123 108 A HA -0.091 4.229 4.320 0.000 0.000 0.214 108 A C 1.906 179.490 177.584 0.000 0.000 1.152 108 A CA 0.939 52.976 52.037 0.001 0.000 0.728 108 A CB -0.618 18.384 19.000 0.003 0.000 0.814 108 A HN 0.199 nan 8.150 nan 0.000 0.464 109 E N 0.258 120.461 120.200 0.004 0.000 2.385 109 E HA 0.237 4.588 4.350 0.000 0.000 0.194 109 E C 0.850 177.450 176.600 0.001 0.000 1.013 109 E CA 0.132 56.535 56.400 0.004 0.000 0.866 109 E CB -0.086 29.622 29.700 0.012 0.000 0.832 109 E HN 0.558 nan 8.360 nan 0.000 0.500 110 A N 2.345 125.165 122.820 -0.001 0.000 2.584 110 A HA -0.046 4.274 4.320 0.000 0.000 0.239 110 A C 0.128 177.709 177.584 -0.005 0.000 1.043 110 A CA 0.655 52.690 52.037 -0.003 0.000 0.756 110 A CB 0.002 19.000 19.000 -0.004 0.000 0.963 110 A HN 0.237 nan 8.150 nan 0.000 0.511 111 N N 2.438 121.135 118.700 -0.006 0.000 2.578 111 N HA 0.165 4.905 4.740 0.000 0.000 0.282 111 N C 0.330 175.836 175.510 -0.008 0.000 1.119 111 N CA -0.571 52.475 53.050 -0.007 0.000 0.948 111 N CB 1.677 40.160 38.487 -0.006 0.000 1.546 111 N HN 0.230 nan 8.380 nan 0.000 0.525 112 V N 3.670 123.579 119.914 -0.008 0.000 2.427 112 V HA -0.207 3.913 4.120 0.000 0.000 0.248 112 V C 2.191 178.280 176.094 -0.008 0.000 1.051 112 V CA 1.530 63.824 62.300 -0.010 0.000 1.048 112 V CB -0.257 31.561 31.823 -0.009 0.000 0.666 112 V HN 0.593 nan 8.190 nan 0.000 0.456 113 L N -0.618 120.601 121.223 -0.007 0.000 2.046 113 L HA -0.080 4.260 4.340 0.000 0.000 0.208 113 L C 1.002 177.869 176.870 -0.005 0.000 1.077 113 L CA 1.054 55.891 54.840 -0.006 0.000 0.747 113 L CB -0.789 41.266 42.059 -0.006 0.000 0.896 113 L HN 0.255 nan 8.230 nan 0.000 0.432 114 D N -0.239 120.158 120.400 -0.005 0.000 2.390 114 D HA -0.020 4.620 4.640 0.000 0.000 0.236 114 D C 1.531 177.829 176.300 -0.002 0.000 1.189 114 D CA 0.794 54.793 54.000 -0.003 0.000 0.887 114 D CB 0.825 41.624 40.800 -0.001 0.000 1.198 114 D HN 0.144 nan 8.370 nan 0.000 0.444 115 T N -1.336 113.218 114.554 -0.000 0.000 2.720 115 T HA -0.053 4.297 4.350 0.000 0.000 0.268 115 T C -1.508 173.193 174.700 0.002 0.000 1.037 115 T CA 0.441 62.542 62.100 0.001 0.000 1.144 115 T CB -0.934 67.936 68.868 0.003 0.000 0.864 115 T HN 0.276 nan 8.240 nan 0.000 0.444 116 P HA 0.330 nan 4.420 nan 0.000 0.291 116 P C -0.250 177.049 177.300 -0.003 0.000 1.340 116 P CA -0.361 62.742 63.100 0.005 0.000 0.799 116 P CB 0.467 32.174 31.700 0.012 0.000 0.917 117 M N 3.620 123.214 119.600 -0.010 0.000 2.260 117 M HA 0.019 4.499 4.480 0.000 0.000 0.348 117 M C 0.241 176.532 176.300 -0.014 0.000 1.342 117 M CA 0.902 56.193 55.300 -0.015 0.000 1.040 117 M CB 0.180 32.765 32.600 -0.026 0.000 1.810 117 M HN 0.207 nan 8.290 nan 0.000 0.453 118 K N 5.346 125.740 120.400 -0.011 0.000 2.265 118 K HA 0.504 4.824 4.320 0.000 0.000 0.267 118 K C -0.919 175.675 176.600 -0.010 0.000 0.994 118 K CA -0.677 55.605 56.287 -0.008 0.000 0.860 118 K CB 1.568 34.067 32.500 -0.003 0.000 1.099 118 K HN 0.498 nan 8.250 nan 0.000 0.448 119 I N 2.108 122.671 120.570 -0.012 0.000 2.354 119 I HA 0.161 4.331 4.170 0.000 0.000 0.292 119 I C 0.578 176.691 176.117 -0.007 0.000 0.989 119 I CA -0.634 60.659 61.300 -0.012 0.000 1.188 119 I CB 1.151 39.140 38.000 -0.018 0.000 1.342 119 I HN 0.513 nan 8.210 nan 0.000 0.457 120 S N 3.868 119.565 115.700 -0.005 0.000 2.559 120 S HA -0.085 4.385 4.470 0.000 0.000 0.282 120 S C 1.146 175.744 174.600 -0.002 0.000 1.336 120 S CA -0.132 58.066 58.200 -0.003 0.000 1.037 120 S CB 0.691 63.890 63.200 -0.002 0.000 0.853 120 S HN 0.673 nan 8.310 nan 0.000 0.523 121 D N 1.951 122.350 120.400 -0.001 0.000 2.097 121 D HA -0.090 4.550 4.640 0.000 0.000 0.195 121 D C 1.496 177.794 176.300 -0.002 0.000 0.989 121 D CA 1.465 55.464 54.000 -0.003 0.000 0.827 121 D CB -0.212 40.586 40.800 -0.002 0.000 0.966 121 D HN 0.612 nan 8.370 nan 0.000 0.456 122 A N -0.089 122.731 122.820 -0.001 0.000 2.412 122 A HA 0.244 4.564 4.320 0.000 0.000 0.253 122 A C 0.756 178.341 177.584 0.002 0.000 1.334 122 A CA 0.084 52.121 52.037 0.000 0.000 0.929 122 A CB -0.479 18.522 19.000 0.000 0.000 0.983 122 A HN 0.157 nan 8.150 nan 0.000 0.508 123 S N -0.140 115.560 115.700 0.001 0.000 2.525 123 S HA 0.421 4.891 4.470 0.000 0.000 0.278 123 S C -1.480 173.124 174.600 0.006 0.000 1.234 123 S CA -1.352 56.849 58.200 0.002 0.000 1.058 123 S CB 1.057 64.256 63.200 -0.001 0.000 0.983 123 S HN 0.113 nan 8.310 nan 0.000 0.495 124 P HA -0.218 nan 4.420 nan 0.000 0.216 124 P C 1.631 178.943 177.300 0.021 0.000 1.167 124 P CA 1.668 64.777 63.100 0.016 0.000 0.914 124 P CB -0.029 31.681 31.700 0.017 0.000 0.793 125 M N -1.251 118.358 119.600 0.015 0.000 2.213 125 M HA -0.088 4.392 4.480 0.000 0.000 0.263 125 M C 1.956 178.263 176.300 0.011 0.000 1.062 125 M CA 2.278 57.586 55.300 0.013 0.000 1.105 125 M CB -0.840 31.755 32.600 -0.010 0.000 1.385 125 M HN -0.064 nan 8.290 nan 0.000 0.417 126 G N 0.322 109.125 108.800 0.005 0.000 2.422 126 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 126 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 126 G C 1.607 176.511 174.900 0.007 0.000 1.140 126 G CA 0.577 45.678 45.100 0.003 0.000 0.775 126 G HN 0.306 nan 8.290 nan 0.000 0.545 127 K N 1.326 121.733 120.400 0.012 0.000 2.031 127 K HA 0.105 4.425 4.320 0.000 0.000 0.205 127 K C 2.765 179.381 176.600 0.026 0.000 1.049 127 K CA 1.307 57.600 56.287 0.011 0.000 0.939 127 K CB -0.678 31.831 32.500 0.014 0.000 0.717 127 K HN 0.148 nan 8.250 nan 0.000 0.438 128 A N 1.457 124.308 122.820 0.053 0.000 1.940 128 A HA -0.122 4.198 4.320 0.000 0.000 0.219 128 A C 2.384 180.064 177.584 0.160 0.000 1.176 128 A CA 1.341 53.441 52.037 0.105 0.000 0.631 128 A CB -0.489 18.568 19.000 0.094 0.000 0.814 128 A HN 0.338 nan 8.150 nan 0.000 0.446 129 L N -1.361 119.919 121.223 0.094 0.000 2.179 129 L HA 0.106 4.446 4.340 0.000 0.000 0.208 129 L C 0.844 177.738 176.870 0.040 0.000 1.096 129 L CA -0.157 54.742 54.840 0.097 0.000 0.779 129 L CB -0.190 41.895 42.059 0.043 0.000 0.922 129 L HN 0.361 nan 8.230 nan 0.000 0.443 130 L N 0.279 121.489 121.223 -0.022 0.000 2.455 130 L HA 0.256 4.596 4.340 0.000 0.000 0.272 130 L C 1.013 177.759 176.870 -0.207 0.000 1.174 130 L CA 1.151 55.946 54.840 -0.076 0.000 0.869 130 L CB 0.801 42.826 42.059 -0.057 0.000 1.130 130 L HN 0.280 nan 8.230 nan 0.000 0.474 131 G N 1.991 110.674 108.800 -0.195 0.000 2.176 131 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 131 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 131 G C 0.181 174.877 174.900 -0.340 0.000 0.986 131 G CA -0.071 44.857 45.100 -0.286 0.000 0.643 131 G HN 0.695 nan 8.290 nan 0.000 0.522 132 H N 0.312 119.383 119.070 0.002 0.000 2.670 132 H HA 0.754 5.311 4.556 0.000 0.000 0.361 132 H C 0.814 176.141 175.328 -0.001 0.000 1.169 132 H CA 0.160 56.209 56.048 0.003 0.000 1.198 132 H CB 1.440 31.206 29.762 0.007 0.000 1.700 132 H HN 0.690 nan 8.280 nan 0.000 0.542 133 R N -0.448 120.135 120.500 0.139 0.000 2.950 133 R HA 0.566 4.906 4.340 0.000 0.000 0.253 133 R C -0.957 175.367 176.300 0.042 0.000 1.168 133 R CA -1.083 55.056 56.100 0.064 0.000 1.014 133 R CB 0.407 30.734 30.300 0.045 0.000 1.228 133 R HN 0.156 nan 8.270 nan 0.000 0.487 134 V N 1.102 121.027 119.914 0.018 0.000 2.584 134 V HA 0.153 4.273 4.120 0.000 0.000 0.303 134 V C 1.403 177.501 176.094 0.007 0.000 1.035 134 V CA 1.889 64.192 62.300 0.005 0.000 1.172 134 V CB 0.031 31.852 31.823 -0.004 0.000 0.896 134 V HN 1.145 nan 8.190 nan 0.000 0.486 135 G N 3.381 112.183 108.800 0.004 0.000 2.376 135 G HA2 -0.178 3.782 3.960 0.000 0.000 0.208 135 G HA3 -0.178 3.782 3.960 0.000 0.000 0.208 135 G C 0.082 174.975 174.900 -0.012 0.000 1.032 135 G CA -0.001 45.098 45.100 -0.001 0.000 0.641 135 G HN 0.633 nan 8.290 nan 0.000 0.503 136 D N 0.483 120.872 120.400 -0.017 0.000 2.406 136 D HA 0.409 5.050 4.640 0.000 0.000 0.234 136 D C 0.209 176.471 176.300 -0.063 0.000 1.196 136 D CA 0.959 54.920 54.000 -0.064 0.000 0.881 136 D CB 1.601 42.336 40.800 -0.110 0.000 1.205 136 D HN 0.325 nan 8.370 nan 0.000 0.453 137 V N 2.405 122.258 119.914 -0.102 0.000 2.623 137 V HA 0.493 4.613 4.120 0.000 0.000 0.304 137 V C -0.142 175.893 176.094 -0.097 0.000 1.054 137 V CA -0.737 61.521 62.300 -0.069 0.000 0.882 137 V CB 1.593 33.382 31.823 -0.057 0.000 1.002 137 V HN 0.397 nan 8.190 nan 0.000 0.424 138 L N 2.644 123.839 121.223 -0.048 0.000 2.568 138 L HA 1.055 5.395 4.340 0.000 0.000 0.257 138 L C -0.304 176.582 176.870 0.028 0.000 1.024 138 L CA -0.587 54.232 54.840 -0.034 0.000 0.854 138 L CB 2.211 44.236 42.059 -0.058 0.000 1.460 138 L HN 0.622 nan 8.230 nan 0.000 0.409 139 S N 0.130 115.845 115.700 0.025 0.000 2.704 139 S HA 0.965 5.435 4.470 0.000 0.000 0.296 139 S C -0.865 173.768 174.600 0.055 0.000 1.138 139 S CA -0.796 57.431 58.200 0.045 0.000 0.875 139 S CB 2.019 65.222 63.200 0.006 0.000 1.151 139 S HN 0.743 nan 8.310 nan 0.000 0.500 140 L N -0.179 121.081 121.223 0.062 0.000 2.654 140 L HA 0.538 4.878 4.340 0.000 0.000 0.257 140 L C -1.495 175.402 176.870 0.046 0.000 1.093 140 L CA -0.996 53.876 54.840 0.053 0.000 0.903 140 L CB 1.859 43.955 42.059 0.061 0.000 1.520 140 L HN 0.648 nan 8.230 nan 0.000 0.402 141 D N 0.175 120.598 120.400 0.037 0.000 2.304 141 D HA 0.488 5.128 4.640 0.000 0.000 0.247 141 D C -1.063 175.259 176.300 0.037 0.000 1.089 141 D CA 0.464 54.482 54.000 0.031 0.000 0.910 141 D CB 1.395 42.209 40.800 0.022 0.000 1.199 141 D HN 0.421 nan 8.370 nan 0.000 0.426 142 T N 3.617 118.191 114.554 0.034 0.000 2.916 142 T HA 0.296 4.646 4.350 0.000 0.000 0.298 142 T C -1.884 172.832 174.700 0.027 0.000 1.031 142 T CA -1.047 61.076 62.100 0.038 0.000 0.993 142 T CB 2.004 70.904 68.868 0.053 0.000 1.045 142 T HN 0.145 nan 8.240 nan 0.000 0.454 143 P HA -0.181 nan 4.420 nan 0.000 0.216 143 P C 1.333 178.643 177.300 0.016 0.000 1.150 143 P CA 1.232 64.343 63.100 0.017 0.000 0.843 143 P CB 0.159 31.868 31.700 0.015 0.000 0.787 144 K N -2.185 118.226 120.400 0.019 0.000 2.228 144 K HA 0.223 4.543 4.320 0.000 0.000 0.202 144 K C 1.301 177.908 176.600 0.013 0.000 1.051 144 K CA 1.385 57.682 56.287 0.016 0.000 0.960 144 K CB -0.181 32.331 32.500 0.020 0.000 0.743 144 K HN 0.201 nan 8.250 nan 0.000 0.458 145 G N 0.525 109.334 108.800 0.016 0.000 2.570 145 G HA2 0.117 4.077 3.960 0.000 0.000 0.072 145 G HA3 0.117 4.077 3.960 0.000 0.000 0.072 145 G C -1.476 173.432 174.900 0.013 0.000 1.030 145 G CA -0.456 44.650 45.100 0.009 0.000 1.277 145 G HN 0.163 nan 8.290 nan 0.000 0.559 146 R N 0.724 121.226 120.500 0.004 0.000 2.658 146 R HA 0.545 4.885 4.340 0.000 0.000 0.287 146 R C -1.461 174.818 176.300 -0.034 0.000 1.209 146 R CA -0.540 55.561 56.100 0.003 0.000 1.046 146 R CB 1.083 31.380 30.300 -0.005 0.000 1.247 146 R HN 0.485 nan 8.270 nan 0.000 0.405 147 R N 2.662 123.143 120.500 -0.032 0.000 2.393 147 R HA 0.262 4.602 4.340 0.000 0.000 0.315 147 R C -0.911 175.176 176.300 -0.356 0.000 0.952 147 R CA -0.824 55.152 56.100 -0.207 0.000 0.842 147 R CB 2.124 32.311 30.300 -0.188 0.000 1.163 147 R HN 0.479 nan 8.270 nan 0.000 0.450 148 E N 2.155 122.092 120.200 -0.438 0.000 2.249 148 E HA 0.334 4.684 4.350 0.000 0.000 0.280 148 E C -1.072 175.155 176.600 -0.621 0.000 1.016 148 E CA -0.105 56.094 56.400 -0.335 0.000 0.830 148 E CB 0.851 30.446 29.700 -0.175 0.000 1.081 148 E HN 0.246 nan 8.360 nan 0.000 0.395 149 F N 0.947 120.885 119.950 -0.019 0.000 2.561 149 F HA 0.485 5.012 4.527 0.000 0.000 0.321 149 F C 0.140 175.925 175.800 -0.025 0.000 1.065 149 F CA -1.011 56.978 58.000 -0.017 0.000 0.934 149 F CB 1.543 40.536 39.000 -0.012 0.000 1.215 149 F HN 0.172 nan 8.300 nan 0.000 0.471 150 R N 1.370 121.963 120.500 0.155 0.000 2.295 150 R HA 0.569 4.909 4.340 0.000 0.000 0.324 150 R C -1.410 174.931 176.300 0.068 0.000 0.968 150 R CA -0.599 55.543 56.100 0.071 0.000 0.837 150 R CB 1.221 31.540 30.300 0.031 0.000 1.133 150 R HN 0.588 nan 8.270 nan 0.000 0.450 151 V N 6.401 126.341 119.914 0.043 0.000 2.459 151 V HA -0.077 4.043 4.120 0.000 0.000 0.255 151 V C 1.529 177.625 176.094 0.003 0.000 1.015 151 V CA 0.232 62.545 62.300 0.022 0.000 1.163 151 V CB 0.325 32.160 31.823 0.021 0.000 1.109 151 V HN 0.736 nan 8.190 nan 0.000 0.473 152 V N 3.601 123.513 119.914 -0.002 0.000 2.515 152 V HA 0.112 4.232 4.120 0.000 0.000 0.250 152 V C 1.087 177.153 176.094 -0.046 0.000 1.058 152 V CA 1.809 64.100 62.300 -0.013 0.000 1.064 152 V CB -0.408 31.412 31.823 -0.004 0.000 0.675 152 V HN 1.059 nan 8.190 nan 0.000 0.461 153 A N -0.959 121.809 122.820 -0.088 0.000 2.549 153 A HA 0.696 5.016 4.320 0.000 0.000 0.291 153 A C -1.640 175.821 177.584 -0.205 0.000 1.034 153 A CA -0.588 51.358 52.037 -0.151 0.000 0.655 153 A CB 0.799 19.664 19.000 -0.225 0.000 1.299 153 A HN 0.143 nan 8.150 nan 0.000 0.427 154 I N 2.292 122.739 120.570 -0.205 0.000 2.542 154 I HA 0.332 4.502 4.170 0.000 0.000 0.278 154 I C -0.489 175.553 176.117 -0.125 0.000 1.069 154 I CA -0.625 60.573 61.300 -0.170 0.000 1.100 154 I CB 1.296 39.258 38.000 -0.063 0.000 1.204 154 I HN 0.571 nan 8.210 nan 0.000 0.470 155 H N 3.513 122.587 119.070 0.006 0.000 2.771 155 H HA 0.198 4.754 4.556 0.000 0.000 0.364 155 H C 1.137 176.467 175.328 0.004 0.000 1.133 155 H CA 0.465 56.516 56.048 0.004 0.000 1.423 155 H CB 0.701 30.465 29.762 0.003 0.000 1.425 155 H HN 0.805 nan 8.280 nan 0.000 0.606 156 G N 0.000 108.884 108.800 0.140 0.000 5.446 156 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 156 G CA 0.000 45.143 45.100 0.072 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925