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 3boq_1_A DATA FIRST_RESID 7 DATA SEQUENCE KSDRQQNQTR LWLNILRLHG LVFGDLNRQL LDETGLSLAK FDAXAQLARN DATA SEQUENCE PDGLSXGKLS GALKVTNGNV SGLVNRLIKD GXVVKAXXXX XXXXFSAKLT DATA SEQUENCE DAGLTTFKQA SEAHNRILAE LLRAVSDQDX VEASAALRGI LES 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.605 176.600 0.009 0.000 0.988 7 K CA 0.000 56.293 56.287 0.009 0.000 0.838 7 K CB 0.000 32.504 32.500 0.007 0.000 1.064 8 S N 1.103 116.808 115.700 0.007 0.000 2.589 8 S HA 0.159 4.629 4.470 -0.000 0.000 0.265 8 S C 0.690 175.295 174.600 0.009 0.000 1.342 8 S CA 0.317 58.522 58.200 0.007 0.000 1.005 8 S CB 1.116 64.319 63.200 0.005 0.000 0.909 8 S HN 0.331 nan 8.310 nan 0.000 0.555 9 D N 0.865 121.270 120.400 0.008 0.000 2.104 9 D HA -0.174 4.465 4.640 -0.000 0.000 0.194 9 D C 2.097 178.404 176.300 0.012 0.000 0.994 9 D CA 1.504 55.510 54.000 0.010 0.000 0.830 9 D CB -0.159 40.646 40.800 0.009 0.000 0.959 9 D HN 0.742 nan 8.370 nan 0.000 0.452 10 R N 0.580 121.085 120.500 0.009 0.000 2.091 10 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 10 R C 2.395 178.702 176.300 0.012 0.000 1.136 10 R CA 1.515 57.620 56.100 0.009 0.000 0.959 10 R CB 0.001 30.304 30.300 0.004 0.000 0.856 10 R HN 0.280 nan 8.270 nan 0.000 0.437 11 Q N -0.025 119.781 119.800 0.011 0.000 2.084 11 Q HA -0.216 4.123 4.340 -0.000 0.000 0.202 11 Q C 2.225 178.240 176.000 0.024 0.000 0.978 11 Q CA 1.658 57.469 55.803 0.014 0.000 0.844 11 Q CB -0.169 28.575 28.738 0.010 0.000 0.898 11 Q HN 0.547 nan 8.270 nan 0.000 0.426 12 Q N 0.672 120.486 119.800 0.023 0.000 2.061 12 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 12 Q C 1.865 177.887 176.000 0.035 0.000 0.984 12 Q CA 1.195 57.015 55.803 0.029 0.000 0.846 12 Q CB -0.135 28.616 28.738 0.022 0.000 0.902 12 Q HN 0.415 nan 8.270 nan 0.000 0.421 13 N N 0.671 119.390 118.700 0.031 0.000 2.223 13 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 13 N C 1.626 177.166 175.510 0.050 0.000 1.016 13 N CA 1.192 54.263 53.050 0.035 0.000 0.863 13 N CB -0.108 38.395 38.487 0.027 0.000 0.983 13 N HN 0.388 nan 8.380 nan 0.000 0.429 14 Q N -0.162 119.666 119.800 0.047 0.000 2.062 14 Q HA 0.021 4.361 4.340 -0.000 0.000 0.196 14 Q C 1.835 177.902 176.000 0.113 0.000 0.967 14 Q CA 1.262 57.100 55.803 0.058 0.000 0.832 14 Q CB -0.136 28.615 28.738 0.022 0.000 0.899 14 Q HN 0.289 nan 8.270 nan 0.000 0.442 15 T N 0.845 115.461 114.554 0.103 0.000 2.684 15 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 15 T C 1.739 176.518 174.700 0.131 0.000 1.036 15 T CA 1.341 63.526 62.100 0.140 0.000 1.148 15 T CB -0.170 68.752 68.868 0.091 0.000 0.863 15 T HN 0.215 nan 8.240 nan 0.000 0.436 16 R N 0.142 120.694 120.500 0.087 0.000 2.081 16 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 16 R C 2.386 178.733 176.300 0.078 0.000 1.131 16 R CA 1.124 57.262 56.100 0.063 0.000 0.960 16 R CB -0.401 29.926 30.300 0.046 0.000 0.856 16 R HN 0.290 nan 8.270 nan 0.000 0.436 17 L N 0.056 121.345 121.223 0.109 0.000 2.027 17 L HA -0.159 4.180 4.340 -0.000 0.000 0.206 17 L C 1.970 178.958 176.870 0.197 0.000 1.074 17 L CA 1.777 56.694 54.840 0.127 0.000 0.745 17 L CB -0.801 41.332 42.059 0.123 0.000 0.898 17 L HN 0.342 nan 8.230 nan 0.000 0.433 18 W N -0.021 121.279 121.300 -0.001 0.000 2.355 18 W HA -0.222 4.438 4.660 -0.000 0.000 0.309 18 W C 2.104 178.621 176.519 -0.004 0.000 1.206 18 W CA 1.381 58.723 57.345 -0.006 0.000 1.284 18 W CB -0.031 29.423 29.460 -0.011 0.000 1.145 18 W HN 0.183 nan 8.180 nan 0.000 0.502 19 L N 0.956 122.125 121.223 -0.089 0.000 2.079 19 L HA -0.307 4.033 4.340 -0.000 0.000 0.210 19 L C 2.333 179.106 176.870 -0.162 0.000 1.081 19 L CA 1.321 56.036 54.840 -0.207 0.000 0.752 19 L CB -1.179 40.830 42.059 -0.084 0.000 0.896 19 L HN 0.017 nan 8.230 nan 0.000 0.433 20 N N 0.165 118.827 118.700 -0.063 0.000 2.120 20 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 20 N C 1.848 177.330 175.510 -0.046 0.000 1.024 20 N CA 1.244 54.273 53.050 -0.035 0.000 0.852 20 N CB -0.121 38.371 38.487 0.010 0.000 1.003 20 N HN 0.201 nan 8.380 nan 0.000 0.424 21 I N 1.404 121.946 120.570 -0.046 0.000 2.127 21 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 21 I C 2.311 178.341 176.117 -0.144 0.000 1.075 21 I CA 0.870 62.149 61.300 -0.036 0.000 1.334 21 I CB -1.096 36.939 38.000 0.059 0.000 1.040 21 I HN 0.117 nan 8.210 nan 0.000 0.405 22 L N 0.117 121.105 121.223 -0.391 0.000 2.042 22 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 22 L C 2.835 179.612 176.870 -0.155 0.000 1.076 22 L CA 1.532 56.130 54.840 -0.404 0.000 0.749 22 L CB -0.563 41.114 42.059 -0.637 0.000 0.893 22 L HN 0.245 nan 8.230 nan 0.000 0.432 23 R N 0.079 120.501 120.500 -0.130 0.000 2.066 23 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 23 R C 2.288 178.581 176.300 -0.011 0.000 1.131 23 R CA 1.348 57.411 56.100 -0.062 0.000 0.955 23 R CB -0.299 29.964 30.300 -0.061 0.000 0.851 23 R HN 0.168 nan 8.270 nan 0.000 0.432 24 L N 0.665 121.891 121.223 0.005 0.000 2.056 24 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 24 L C 2.343 179.255 176.870 0.070 0.000 1.078 24 L CA 2.027 56.886 54.840 0.032 0.000 0.749 24 L CB -0.907 41.174 42.059 0.037 0.000 0.901 24 L HN 0.370 nan 8.230 nan 0.000 0.433 25 H N -0.664 118.405 119.070 -0.001 0.000 2.352 25 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 25 H C 1.890 177.255 175.328 0.063 0.000 1.097 25 H CA 1.717 57.791 56.048 0.044 0.000 1.311 25 H CB -0.131 29.632 29.762 0.001 0.000 1.377 25 H HN 0.461 nan 8.280 nan 0.000 0.504 26 G N 1.137 110.000 108.800 0.105 0.000 2.418 26 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 26 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 26 G C 1.794 176.707 174.900 0.022 0.000 1.158 26 G CA 0.599 45.729 45.100 0.050 0.000 0.771 26 G HN 0.350 nan 8.290 nan 0.000 0.545 27 L N 0.452 121.681 121.223 0.010 0.000 2.131 27 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 27 L C 2.890 179.752 176.870 -0.014 0.000 1.092 27 L CA 1.102 55.940 54.840 -0.002 0.000 0.759 27 L CB -0.257 41.799 42.059 -0.006 0.000 0.903 27 L HN 0.128 nan 8.230 nan 0.000 0.435 28 V N -2.146 117.756 119.914 -0.020 0.000 2.575 28 V HA -0.168 3.952 4.120 -0.000 0.000 0.242 28 V C 2.103 178.154 176.094 -0.072 0.000 1.045 28 V CA 1.048 63.317 62.300 -0.053 0.000 1.065 28 V CB -0.503 31.290 31.823 -0.050 0.000 0.717 28 V HN 0.307 nan 8.190 nan 0.000 0.467 29 F N 1.934 121.752 119.950 -0.221 0.000 2.051 29 F HA -0.078 4.449 4.527 -0.000 0.000 0.296 29 F C 2.340 178.065 175.800 -0.125 0.000 1.122 29 F CA 2.081 59.940 58.000 -0.234 0.000 1.201 29 F CB -0.855 37.891 39.000 -0.424 0.000 0.978 29 F HN 0.173 nan 8.300 nan 0.000 0.472 30 G N -0.199 108.709 108.800 0.180 0.000 2.599 30 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 30 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 30 G C 1.322 176.215 174.900 -0.012 0.000 1.193 30 G CA 1.496 46.657 45.100 0.102 0.000 0.778 30 G HN 0.348 nan 8.290 nan 0.000 0.589 31 D N -0.210 120.163 120.400 -0.045 0.000 2.103 31 D HA -0.047 4.593 4.640 -0.000 0.000 0.199 31 D C 2.408 178.634 176.300 -0.124 0.000 0.978 31 D CA 0.449 54.406 54.000 -0.072 0.000 0.829 31 D CB -0.449 40.310 40.800 -0.067 0.000 0.981 31 D HN 0.198 nan 8.370 nan 0.000 0.464 32 L N 1.105 122.219 121.223 -0.180 0.000 2.079 32 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 32 L C 1.710 178.423 176.870 -0.261 0.000 1.081 32 L CA 1.705 56.395 54.840 -0.250 0.000 0.752 32 L CB -0.782 41.086 42.059 -0.318 0.000 0.896 32 L HN -0.060 nan 8.230 nan 0.000 0.433 33 N N -0.412 118.110 118.700 -0.297 0.000 2.062 33 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 33 N C 2.133 177.572 175.510 -0.119 0.000 1.042 33 N CA 1.651 54.555 53.050 -0.244 0.000 0.845 33 N CB -0.219 38.120 38.487 -0.246 0.000 1.024 33 N HN 0.266 nan 8.380 nan 0.000 0.424 34 R N 0.166 120.618 120.500 -0.080 0.000 2.112 34 R HA -0.183 4.156 4.340 -0.000 0.000 0.242 34 R C 2.191 178.455 176.300 -0.060 0.000 1.137 34 R CA 2.052 58.123 56.100 -0.048 0.000 0.944 34 R CB -0.191 30.088 30.300 -0.035 0.000 0.857 34 R HN 0.471 nan 8.270 nan 0.000 0.435 35 Q N -0.341 119.409 119.800 -0.084 0.000 2.123 35 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 35 Q C 2.141 178.084 176.000 -0.094 0.000 0.966 35 Q CA 1.097 56.848 55.803 -0.086 0.000 0.845 35 Q CB -0.067 28.610 28.738 -0.101 0.000 0.907 35 Q HN 0.260 nan 8.270 nan 0.000 0.439 36 L N 0.779 121.929 121.223 -0.120 0.000 2.046 36 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 36 L C 1.998 178.823 176.870 -0.074 0.000 1.077 36 L CA 1.435 56.201 54.840 -0.124 0.000 0.747 36 L CB -0.490 41.469 42.059 -0.165 0.000 0.896 36 L HN 0.198 nan 8.230 nan 0.000 0.432 37 L N -0.702 120.488 121.223 -0.054 0.000 1.990 37 L HA -0.296 4.044 4.340 -0.000 0.000 0.213 37 L C 2.313 179.169 176.870 -0.022 0.000 1.072 37 L CA 1.774 56.599 54.840 -0.024 0.000 0.755 37 L CB -0.715 41.336 42.059 -0.013 0.000 0.889 37 L HN 0.337 nan 8.230 nan 0.000 0.432 38 D N -0.310 120.072 120.400 -0.031 0.000 2.133 38 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 38 D C 2.069 178.353 176.300 -0.027 0.000 0.997 38 D CA 1.472 55.456 54.000 -0.027 0.000 0.840 38 D CB -0.059 40.722 40.800 -0.032 0.000 0.947 38 D HN 0.502 nan 8.370 nan 0.000 0.452 39 E N -0.777 119.400 120.200 -0.038 0.000 2.250 39 E HA -0.029 4.320 4.350 -0.000 0.000 0.192 39 E C 1.649 178.232 176.600 -0.028 0.000 0.986 39 E CA 1.161 57.538 56.400 -0.038 0.000 0.849 39 E CB 0.299 29.966 29.700 -0.055 0.000 0.797 39 E HN 0.343 nan 8.360 nan 0.000 0.482 40 T N -4.546 109.994 114.554 -0.023 0.000 2.986 40 T HA 0.325 4.675 4.350 -0.000 0.000 0.264 40 T C 1.525 176.233 174.700 0.013 0.000 0.964 40 T CA 0.350 62.447 62.100 -0.005 0.000 0.895 40 T CB 1.027 69.892 68.868 -0.005 0.000 1.163 40 T HN 0.213 nan 8.240 nan 0.000 0.517 41 G N 1.710 110.516 108.800 0.009 0.000 2.184 41 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 41 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 41 G C -0.089 174.832 174.900 0.035 0.000 0.975 41 G CA 0.384 45.496 45.100 0.020 0.000 0.642 41 G HN 0.650 nan 8.290 nan 0.000 0.536 42 L N 1.793 123.041 121.223 0.042 0.000 2.309 42 L HA 0.607 4.947 4.340 -0.000 0.000 0.282 42 L C 1.178 178.080 176.870 0.052 0.000 1.036 42 L CA -0.312 54.571 54.840 0.073 0.000 0.806 42 L CB 1.756 43.895 42.059 0.135 0.000 1.220 42 L HN 0.370 nan 8.230 nan 0.000 0.429 43 S N 2.212 117.954 115.700 0.070 0.000 2.645 43 S HA 0.319 4.789 4.470 -0.000 0.000 0.266 43 S C 1.115 175.768 174.600 0.089 0.000 1.258 43 S CA -0.810 57.424 58.200 0.057 0.000 0.990 43 S CB 1.201 64.449 63.200 0.080 0.000 0.967 43 S HN 0.619 nan 8.310 nan 0.000 0.556 44 L N 0.706 121.943 121.223 0.023 0.000 2.079 44 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 44 L C 2.978 179.959 176.870 0.185 0.000 1.081 44 L CA 1.740 56.612 54.840 0.053 0.000 0.752 44 L CB -1.060 40.846 42.059 -0.254 0.000 0.896 44 L HN 0.976 nan 8.230 nan 0.000 0.433 45 A N -0.067 122.866 122.820 0.188 0.000 1.877 45 A HA -0.229 4.090 4.320 -0.000 0.000 0.216 45 A C 2.290 179.957 177.584 0.138 0.000 1.186 45 A CA 1.663 53.812 52.037 0.186 0.000 0.620 45 A CB -0.346 18.760 19.000 0.178 0.000 0.822 45 A HN 0.294 nan 8.150 nan 0.000 0.443 46 K N -1.504 118.975 120.400 0.133 0.000 2.009 46 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 46 K C 1.826 178.508 176.600 0.138 0.000 1.049 46 K CA 1.763 58.118 56.287 0.114 0.000 0.929 46 K CB -0.430 32.138 32.500 0.113 0.000 0.714 46 K HN 0.483 nan 8.250 nan 0.000 0.440 47 F N 2.593 122.577 119.950 0.056 0.000 2.126 47 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 47 F C 1.997 177.837 175.800 0.067 0.000 1.096 47 F CA 2.051 60.102 58.000 0.086 0.000 1.255 47 F CB -0.379 38.656 39.000 0.058 0.000 0.997 47 F HN 0.101 nan 8.300 nan 0.000 0.479 48 D N 0.712 121.148 120.400 0.060 0.000 2.117 48 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 48 D C 1.245 177.473 176.300 -0.121 0.000 0.987 48 D CA 1.147 55.127 54.000 -0.033 0.000 0.829 48 D CB -0.496 40.371 40.800 0.112 0.000 0.961 48 D HN 0.362 nan 8.370 nan 0.000 0.460 52 Q N 0.864 120.468 119.800 -0.327 0.000 2.079 52 Q HA 0.068 4.408 4.340 -0.000 0.000 0.200 52 Q C 1.982 177.858 176.000 -0.208 0.000 0.974 52 Q CA 1.633 57.314 55.803 -0.202 0.000 0.840 52 Q CB -0.429 28.231 28.738 -0.130 0.000 0.898 52 Q HN 0.742 nan 8.270 nan 0.000 0.430 53 L N 0.210 121.284 121.223 -0.248 0.000 2.141 53 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 53 L C 2.388 179.112 176.870 -0.243 0.000 1.094 53 L CA 0.840 55.553 54.840 -0.211 0.000 0.763 53 L CB -0.638 41.306 42.059 -0.191 0.000 0.908 53 L HN 0.115 nan 8.230 nan 0.000 0.437 54 A N 0.101 122.684 122.820 -0.394 0.000 1.902 54 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 54 A C 2.417 179.882 177.584 -0.197 0.000 1.181 54 A CA 1.363 53.176 52.037 -0.374 0.000 0.623 54 A CB -0.465 18.091 19.000 -0.740 0.000 0.818 54 A HN 0.275 nan 8.150 nan 0.000 0.443 55 R N -0.289 120.098 120.500 -0.187 0.000 2.120 55 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 55 R C -0.326 175.927 176.300 -0.078 0.000 1.123 55 R CA 1.364 57.403 56.100 -0.102 0.000 0.975 55 R CB -0.278 29.966 30.300 -0.092 0.000 0.866 55 R HN 0.634 nan 8.270 nan 0.000 0.446 56 N N 0.722 119.366 118.700 -0.093 0.000 2.898 56 N HA 0.119 4.859 4.740 -0.000 0.000 0.245 56 N C -2.109 173.361 175.510 -0.067 0.000 1.185 56 N CA -1.106 51.904 53.050 -0.068 0.000 0.879 56 N CB 1.523 39.972 38.487 -0.062 0.000 1.157 56 N HN -0.027 nan 8.380 nan 0.000 0.503 57 P HA -0.169 nan 4.420 nan 0.000 0.218 57 P C -0.011 177.265 177.300 -0.040 0.000 1.146 57 P CA 1.262 64.333 63.100 -0.048 0.000 0.813 57 P CB 0.379 32.060 31.700 -0.033 0.000 0.778 58 D N -0.555 119.825 120.400 -0.035 0.000 2.355 58 D HA 0.191 4.831 4.640 -0.000 0.000 0.218 58 D C 1.411 177.692 176.300 -0.032 0.000 1.004 58 D CA 0.981 54.963 54.000 -0.028 0.000 0.880 58 D CB 0.096 40.882 40.800 -0.023 0.000 0.911 58 D HN 0.231 nan 8.370 nan 0.000 0.528 59 G N 0.109 108.884 108.800 -0.042 0.000 2.603 59 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 59 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 59 G C -1.277 173.598 174.900 -0.041 0.000 1.286 59 G CA -0.900 44.174 45.100 -0.044 0.000 0.871 59 G HN 0.150 nan 8.290 nan 0.000 0.568 60 L N 0.690 121.888 121.223 -0.041 0.000 2.431 60 L HA 0.614 4.953 4.340 -0.000 0.000 0.266 60 L C 1.283 178.136 176.870 -0.028 0.000 0.978 60 L CA -0.476 54.343 54.840 -0.036 0.000 0.822 60 L CB 2.206 44.239 42.059 -0.044 0.000 1.310 60 L HN 1.225 nan 8.230 nan 0.000 0.409 64 K N -0.089 120.302 120.400 -0.013 0.000 2.057 64 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 64 K C 2.354 178.942 176.600 -0.020 0.000 1.050 64 K CA 1.327 57.605 56.287 -0.016 0.000 0.935 64 K CB -0.156 32.332 32.500 -0.019 0.000 0.715 64 K HN 0.216 nan 8.250 nan 0.000 0.439 65 L N 0.802 122.011 121.223 -0.023 0.000 1.994 65 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 65 L C 2.237 179.097 176.870 -0.017 0.000 1.071 65 L CA 1.827 56.650 54.840 -0.027 0.000 0.745 65 L CB -1.063 40.978 42.059 -0.030 0.000 0.892 65 L HN 0.065 nan 8.230 nan 0.000 0.431 66 S N -0.561 115.133 115.700 -0.009 0.000 2.372 66 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 66 S C 1.952 176.552 174.600 0.002 0.000 1.044 66 S CA 1.508 59.707 58.200 -0.001 0.000 1.050 66 S CB -0.950 62.250 63.200 -0.000 0.000 0.901 66 S HN 0.702 nan 8.310 nan 0.000 0.447 67 G N -0.447 108.352 108.800 -0.003 0.000 2.598 67 G HA2 0.191 4.151 3.960 -0.000 0.000 0.215 67 G HA3 0.191 4.151 3.960 -0.000 0.000 0.215 67 G C 1.271 176.171 174.900 -0.001 0.000 1.131 67 G CA 0.783 45.883 45.100 -0.001 0.000 0.785 67 G HN 0.651 nan 8.290 nan 0.000 0.539 68 A N -0.129 122.687 122.820 -0.006 0.000 2.115 68 A HA 0.486 4.806 4.320 -0.000 0.000 0.211 68 A C 1.078 178.661 177.584 -0.002 0.000 1.169 68 A CA -0.356 51.675 52.037 -0.010 0.000 0.787 68 A CB 0.010 18.994 19.000 -0.027 0.000 0.858 68 A HN 0.254 nan 8.150 nan 0.000 0.474 69 L N 0.527 121.753 121.223 0.005 0.000 2.540 69 L HA 0.038 4.377 4.340 -0.000 0.000 0.276 69 L C 1.162 178.063 176.870 0.051 0.000 1.212 69 L CA -0.084 54.770 54.840 0.024 0.000 0.893 69 L CB 0.512 42.591 42.059 0.033 0.000 1.138 69 L HN 0.238 nan 8.230 nan 0.000 0.491 70 K N 1.784 122.230 120.400 0.076 0.000 2.284 70 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 70 K C 0.039 176.734 176.600 0.159 0.000 1.048 70 K CA 0.134 56.487 56.287 0.110 0.000 0.987 70 K CB 0.427 32.999 32.500 0.120 0.000 0.800 70 K HN 0.340 nan 8.250 nan 0.000 0.486 71 V N 2.142 122.167 119.914 0.185 0.000 2.508 71 V HA 0.006 4.126 4.120 -0.000 0.000 0.281 71 V C 0.375 176.560 176.094 0.151 0.000 1.041 71 V CA -0.172 62.275 62.300 0.246 0.000 1.016 71 V CB 1.217 33.240 31.823 0.334 0.000 0.984 71 V HN 0.140 nan 8.190 nan 0.000 0.478 72 T N 5.599 120.224 114.554 0.118 0.000 2.793 72 T HA 0.058 4.408 4.350 -0.000 0.000 0.289 72 T C 0.141 174.873 174.700 0.054 0.000 0.956 72 T CA 0.354 62.489 62.100 0.059 0.000 1.177 72 T CB -0.609 68.270 68.868 0.017 0.000 0.897 72 T HN 0.758 nan 8.240 nan 0.000 0.533 73 N N 2.080 120.808 118.700 0.048 0.000 2.405 73 N HA 0.561 5.301 4.740 -0.000 0.000 0.299 73 N C 0.935 176.462 175.510 0.028 0.000 1.075 73 N CA -0.360 52.715 53.050 0.043 0.000 0.884 73 N CB 1.464 39.978 38.487 0.045 0.000 1.194 73 N HN 0.612 nan 8.380 nan 0.000 0.491 74 G N 0.589 109.405 108.800 0.026 0.000 3.126 74 G HA2 0.020 3.979 3.960 -0.000 0.000 0.224 74 G HA3 0.020 3.979 3.960 -0.000 0.000 0.224 74 G C 0.122 175.033 174.900 0.018 0.000 1.142 74 G CA 0.046 45.157 45.100 0.018 0.000 0.759 74 G HN 0.531 nan 8.290 nan 0.000 0.550 75 N N -0.082 118.631 118.700 0.022 0.000 3.111 75 N HA -0.005 4.735 4.740 -0.000 0.000 0.200 75 N C 0.521 176.043 175.510 0.020 0.000 1.464 75 N CA -0.371 52.691 53.050 0.019 0.000 0.758 75 N CB 0.837 39.337 38.487 0.021 0.000 1.548 75 N HN -0.152 nan 8.380 nan 0.000 0.595 76 V N 1.034 120.957 119.914 0.015 0.000 2.548 76 V HA -0.087 4.033 4.120 -0.000 0.000 0.249 76 V C 1.712 177.812 176.094 0.009 0.000 1.055 76 V CA 2.255 64.563 62.300 0.013 0.000 1.065 76 V CB -0.086 31.741 31.823 0.008 0.000 0.681 76 V HN 0.559 nan 8.190 nan 0.000 0.462 77 S N 0.410 116.114 115.700 0.007 0.000 2.356 77 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 77 S C 1.919 176.524 174.600 0.009 0.000 1.032 77 S CA 1.399 59.603 58.200 0.006 0.000 1.005 77 S CB -0.800 62.403 63.200 0.005 0.000 0.867 77 S HN 0.776 nan 8.310 nan 0.000 0.449 78 G N 1.749 110.557 108.800 0.013 0.000 2.440 78 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 78 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 78 G C 1.399 176.311 174.900 0.020 0.000 1.154 78 G CA 0.993 46.102 45.100 0.016 0.000 0.767 78 G HN 0.408 nan 8.290 nan 0.000 0.552 79 L N 0.798 122.034 121.223 0.023 0.000 1.994 79 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 79 L C 2.941 179.822 176.870 0.018 0.000 1.071 79 L CA 1.519 56.376 54.840 0.027 0.000 0.745 79 L CB -0.730 41.349 42.059 0.033 0.000 0.892 79 L HN 0.085 nan 8.230 nan 0.000 0.431 80 V N 0.279 120.199 119.914 0.009 0.000 2.332 80 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 80 V C 2.544 178.641 176.094 0.005 0.000 1.055 80 V CA 2.063 64.364 62.300 0.002 0.000 1.038 80 V CB -0.895 30.926 31.823 -0.005 0.000 0.651 80 V HN 0.606 nan 8.190 nan 0.000 0.450 81 N N -0.044 118.660 118.700 0.007 0.000 2.104 81 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 81 N C 2.078 177.595 175.510 0.012 0.000 1.024 81 N CA 1.546 54.601 53.050 0.009 0.000 0.853 81 N CB -0.042 38.451 38.487 0.009 0.000 1.008 81 N HN 0.470 nan 8.380 nan 0.000 0.424 82 R N 0.425 120.935 120.500 0.017 0.000 2.092 82 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 82 R C 2.341 178.654 176.300 0.021 0.000 1.119 82 R CA 0.715 56.828 56.100 0.021 0.000 0.970 82 R CB -0.216 30.101 30.300 0.027 0.000 0.864 82 R HN 0.252 nan 8.270 nan 0.000 0.440 83 L N 0.335 121.569 121.223 0.018 0.000 2.201 83 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 83 L C 2.181 179.058 176.870 0.011 0.000 1.105 83 L CA 0.973 55.822 54.840 0.017 0.000 0.775 83 L CB -0.226 41.838 42.059 0.009 0.000 0.913 83 L HN 0.188 nan 8.230 nan 0.000 0.440 84 I N -0.487 120.088 120.570 0.008 0.000 2.286 84 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 84 I C 2.390 178.512 176.117 0.009 0.000 1.104 84 I CA 1.057 62.360 61.300 0.006 0.000 1.397 84 I CB -0.162 37.840 38.000 0.003 0.000 1.072 84 I HN 0.128 nan 8.210 nan 0.000 0.417 85 K N 0.861 121.268 120.400 0.011 0.000 2.103 85 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 85 K C 1.617 178.226 176.600 0.015 0.000 1.048 85 K CA 1.553 57.847 56.287 0.012 0.000 0.930 85 K CB -0.114 32.394 32.500 0.013 0.000 0.716 85 K HN 0.226 nan 8.250 nan 0.000 0.444 86 D N -0.422 119.989 120.400 0.018 0.000 2.219 86 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 86 D C 0.981 177.293 176.300 0.020 0.000 0.970 86 D CA 1.300 55.313 54.000 0.022 0.000 0.851 86 D CB -0.048 40.769 40.800 0.028 0.000 0.943 86 D HN 0.342 nan 8.370 nan 0.000 0.488 90 V N 0.280 120.185 119.914 -0.014 0.000 2.815 90 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 90 V C -0.109 175.977 176.094 -0.013 0.000 1.064 90 V CA -1.135 61.159 62.300 -0.010 0.000 0.952 90 V CB 1.825 33.643 31.823 -0.008 0.000 1.020 90 V HN 0.906 nan 8.190 nan 0.000 0.439 91 K N 2.268 122.662 120.400 -0.010 0.000 2.412 91 K HA 0.555 4.875 4.320 -0.000 0.000 0.284 91 K C 0.327 176.921 176.600 -0.011 0.000 1.046 91 K CA 0.301 56.582 56.287 -0.010 0.000 0.999 91 K CB 0.667 33.163 32.500 -0.007 0.000 0.941 91 K HN 1.117 nan 8.250 nan 0.000 0.474 102 S N 1.244 116.936 115.700 -0.012 0.000 2.541 102 S HA 1.008 5.477 4.470 -0.000 0.000 0.271 102 S C -0.862 173.727 174.600 -0.019 0.000 1.133 102 S CA 0.174 58.364 58.200 -0.016 0.000 0.876 102 S CB 1.408 64.597 63.200 -0.017 0.000 1.105 102 S HN 2.745 nan 8.310 nan 0.000 0.470 103 A N 2.256 125.062 122.820 -0.024 0.000 2.356 103 A HA 0.889 5.209 4.320 -0.000 0.000 0.323 103 A C -0.637 176.925 177.584 -0.038 0.000 1.119 103 A CA -0.820 51.200 52.037 -0.028 0.000 0.790 103 A CB 1.574 20.556 19.000 -0.029 0.000 1.273 103 A HN 0.915 nan 8.150 nan 0.000 0.452 104 K N 1.722 122.100 120.400 -0.037 0.000 2.468 104 K HA 0.511 4.830 4.320 -0.000 0.000 0.252 104 K C -1.604 174.968 176.600 -0.047 0.000 0.932 104 K CA -0.764 55.498 56.287 -0.043 0.000 0.794 104 K CB 1.534 34.016 32.500 -0.031 0.000 1.241 104 K HN 0.558 nan 8.250 nan 0.000 0.428 105 L N 3.047 124.232 121.223 -0.063 0.000 2.456 105 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 105 L C 0.555 177.406 176.870 -0.031 0.000 1.189 105 L CA 0.709 55.513 54.840 -0.059 0.000 0.846 105 L CB 1.068 43.072 42.059 -0.093 0.000 1.111 105 L HN 0.837 nan 8.230 nan 0.000 0.475 106 T N -0.866 113.678 114.554 -0.016 0.000 2.824 106 T HA 0.226 4.576 4.350 -0.000 0.000 0.277 106 T C 0.793 175.497 174.700 0.006 0.000 0.975 106 T CA -0.647 61.451 62.100 -0.004 0.000 0.966 106 T CB 0.603 69.472 68.868 0.003 0.000 1.054 106 T HN 0.528 nan 8.240 nan 0.000 0.533 107 D N 0.518 120.923 120.400 0.010 0.000 2.117 107 D HA -0.021 4.618 4.640 -0.000 0.000 0.197 107 D C 2.334 178.650 176.300 0.027 0.000 0.987 107 D CA 1.668 55.678 54.000 0.017 0.000 0.829 107 D CB -0.759 40.049 40.800 0.014 0.000 0.961 107 D HN 0.714 nan 8.370 nan 0.000 0.460 108 A N 0.493 123.328 122.820 0.025 0.000 1.933 108 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 108 A C 2.355 179.967 177.584 0.048 0.000 1.175 108 A CA 2.000 54.057 52.037 0.033 0.000 0.628 108 A CB -0.984 18.032 19.000 0.027 0.000 0.814 108 A HN 0.306 nan 8.150 nan 0.000 0.444 109 G N -0.484 108.341 108.800 0.041 0.000 2.408 109 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 109 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 109 G C 1.452 176.406 174.900 0.090 0.000 1.150 109 G CA 1.171 46.302 45.100 0.052 0.000 0.776 109 G HN 0.466 nan 8.290 nan 0.000 0.542 110 L N 0.593 121.860 121.223 0.074 0.000 2.179 110 L HA 0.154 4.493 4.340 -0.000 0.000 0.208 110 L C 2.824 179.778 176.870 0.140 0.000 1.096 110 L CA 1.968 56.877 54.840 0.115 0.000 0.779 110 L CB -0.651 41.447 42.059 0.064 0.000 0.922 110 L HN 0.121 nan 8.230 nan 0.000 0.443 111 T N -1.043 113.566 114.554 0.091 0.000 2.737 111 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 111 T C 1.710 176.458 174.700 0.080 0.000 1.038 111 T CA 1.941 64.084 62.100 0.071 0.000 1.144 111 T CB -0.349 68.546 68.868 0.046 0.000 0.866 111 T HN 0.390 nan 8.240 nan 0.000 0.434 112 T N 1.983 116.594 114.554 0.095 0.000 2.684 112 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 112 T C 1.569 176.362 174.700 0.156 0.000 1.036 112 T CA 1.248 63.412 62.100 0.106 0.000 1.148 112 T CB -0.556 68.376 68.868 0.107 0.000 0.863 112 T HN 0.379 nan 8.240 nan 0.000 0.436 113 F N 2.014 121.998 119.950 0.058 0.000 2.161 113 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 113 F C 2.095 177.964 175.800 0.115 0.000 1.089 113 F CA 1.222 59.270 58.000 0.080 0.000 1.282 113 F CB -0.214 38.770 39.000 -0.026 0.000 1.010 113 F HN 0.010 nan 8.300 nan 0.000 0.485 114 K N -0.087 120.261 120.400 -0.087 0.000 2.026 114 K HA -0.202 4.117 4.320 -0.000 0.000 0.208 114 K C 2.136 178.656 176.600 -0.133 0.000 1.048 114 K CA 1.935 58.124 56.287 -0.162 0.000 0.929 114 K CB -0.335 32.156 32.500 -0.015 0.000 0.713 114 K HN 0.374 nan 8.250 nan 0.000 0.439 115 Q N 0.001 119.768 119.800 -0.056 0.000 2.096 115 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 115 Q C 2.072 178.034 176.000 -0.064 0.000 0.982 115 Q CA 1.689 57.466 55.803 -0.044 0.000 0.850 115 Q CB -0.159 28.572 28.738 -0.013 0.000 0.901 115 Q HN 0.351 nan 8.270 nan 0.000 0.422 116 A N 0.096 122.887 122.820 -0.049 0.000 2.015 116 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 116 A C 2.168 179.659 177.584 -0.154 0.000 1.163 116 A CA 1.347 53.355 52.037 -0.049 0.000 0.646 116 A CB -0.267 18.806 19.000 0.122 0.000 0.806 116 A HN 0.248 nan 8.150 nan 0.000 0.448 117 S N 0.136 115.746 115.700 -0.149 0.000 2.355 117 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 117 S C 1.768 176.322 174.600 -0.077 0.000 1.031 117 S CA 1.462 59.588 58.200 -0.124 0.000 0.993 117 S CB -0.363 62.687 63.200 -0.249 0.000 0.859 117 S HN 0.725 nan 8.310 nan 0.000 0.453 118 E N 1.545 121.693 120.200 -0.087 0.000 2.097 118 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 118 E C 2.336 178.894 176.600 -0.069 0.000 1.000 118 E CA 1.250 57.614 56.400 -0.060 0.000 0.804 118 E CB -0.315 29.352 29.700 -0.055 0.000 0.740 118 E HN 0.543 nan 8.360 nan 0.000 0.454 119 A N 1.273 124.037 122.820 -0.093 0.000 1.898 119 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 119 A C 2.095 179.594 177.584 -0.143 0.000 1.181 119 A CA 1.564 53.535 52.037 -0.109 0.000 0.620 119 A CB -0.717 18.215 19.000 -0.114 0.000 0.819 119 A HN 0.373 nan 8.150 nan 0.000 0.442 120 H N 0.400 119.283 119.070 -0.311 0.000 2.321 120 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 120 H C 1.658 176.852 175.328 -0.222 0.000 1.087 120 H CA 1.987 57.803 56.048 -0.387 0.000 1.319 120 H CB -0.107 29.232 29.762 -0.705 0.000 1.379 120 H HN 0.395 nan 8.280 nan 0.000 0.501 121 N N 0.811 119.471 118.700 -0.068 0.000 2.188 121 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 121 N C 2.238 177.685 175.510 -0.105 0.000 1.018 121 N CA 0.675 53.690 53.050 -0.058 0.000 0.858 121 N CB -0.484 38.022 38.487 0.032 0.000 0.989 121 N HN 0.389 nan 8.380 nan 0.000 0.426 122 R N 0.635 121.075 120.500 -0.099 0.000 2.075 122 R HA 0.077 4.417 4.340 -0.000 0.000 0.232 122 R C 2.024 178.253 176.300 -0.118 0.000 1.126 122 R CA 0.826 56.872 56.100 -0.090 0.000 0.963 122 R CB -0.183 30.072 30.300 -0.074 0.000 0.858 122 R HN 0.168 nan 8.270 nan 0.000 0.435 123 I N 0.743 121.216 120.570 -0.161 0.000 2.252 123 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 123 I C 2.294 178.295 176.117 -0.193 0.000 1.102 123 I CA 0.626 61.821 61.300 -0.174 0.000 1.385 123 I CB -0.206 37.670 38.000 -0.207 0.000 1.064 123 I HN 0.210 nan 8.210 nan 0.000 0.414 124 L N 1.217 122.283 121.223 -0.262 0.000 2.017 124 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 124 L C 2.637 179.428 176.870 -0.133 0.000 1.073 124 L CA 2.096 56.797 54.840 -0.231 0.000 0.745 124 L CB -0.835 41.036 42.059 -0.313 0.000 0.894 124 L HN 0.198 nan 8.230 nan 0.000 0.432 125 A N -0.548 122.207 122.820 -0.110 0.000 1.915 125 A HA -0.366 3.954 4.320 -0.000 0.000 0.220 125 A C 2.355 179.899 177.584 -0.065 0.000 1.198 125 A CA 2.363 54.358 52.037 -0.071 0.000 0.647 125 A CB -0.978 17.987 19.000 -0.058 0.000 0.825 125 A HN 0.692 nan 8.150 nan 0.000 0.456 126 E N -0.257 119.897 120.200 -0.076 0.000 2.072 126 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 126 E C 1.964 178.527 176.600 -0.062 0.000 0.985 126 E CA 1.169 57.531 56.400 -0.064 0.000 0.801 126 E CB -0.241 29.419 29.700 -0.067 0.000 0.750 126 E HN 0.640 nan 8.360 nan 0.000 0.452 127 L N 0.533 121.710 121.223 -0.076 0.000 2.083 127 L HA -0.142 4.197 4.340 -0.000 0.000 0.209 127 L C 2.133 178.973 176.870 -0.050 0.000 1.083 127 L CA 0.824 55.624 54.840 -0.066 0.000 0.752 127 L CB -0.137 41.873 42.059 -0.083 0.000 0.899 127 L HN 0.214 nan 8.230 nan 0.000 0.433 128 L N 0.064 121.257 121.223 -0.050 0.000 2.685 128 L HA 0.103 4.443 4.340 -0.000 0.000 0.233 128 L C 2.261 179.114 176.870 -0.028 0.000 1.173 128 L CA -0.149 54.671 54.840 -0.035 0.000 0.961 128 L CB -0.297 41.742 42.059 -0.033 0.000 1.217 128 L HN 0.300 nan 8.230 nan 0.000 0.478 129 R N 0.760 121.242 120.500 -0.031 0.000 2.152 129 R HA -0.091 4.248 4.340 -0.000 0.000 0.232 129 R C 1.686 177.975 176.300 -0.019 0.000 1.117 129 R CA 1.409 57.493 56.100 -0.026 0.000 0.981 129 R CB -0.346 29.938 30.300 -0.028 0.000 0.870 129 R HN 0.238 nan 8.270 nan 0.000 0.451 130 A N 1.234 124.043 122.820 -0.017 0.000 2.308 130 A HA 0.276 4.596 4.320 -0.000 0.000 0.217 130 A C 0.466 178.045 177.584 -0.010 0.000 1.216 130 A CA -0.310 51.719 52.037 -0.013 0.000 0.864 130 A CB 0.589 19.582 19.000 -0.013 0.000 0.902 130 A HN 0.088 nan 8.150 nan 0.000 0.499 131 V N 2.321 122.229 119.914 -0.010 0.000 2.432 131 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 131 V C 0.819 176.911 176.094 -0.003 0.000 1.043 131 V CA -0.167 62.129 62.300 -0.006 0.000 0.925 131 V CB 1.001 32.820 31.823 -0.006 0.000 0.985 131 V HN 0.537 nan 8.190 nan 0.000 0.466 132 S N 2.738 118.437 115.700 -0.001 0.000 2.576 132 S HA 0.103 4.573 4.470 -0.000 0.000 0.276 132 S C 0.770 175.372 174.600 0.003 0.000 1.339 132 S CA -0.522 57.679 58.200 0.001 0.000 1.039 132 S CB 0.922 64.123 63.200 0.002 0.000 0.902 132 S HN 0.684 nan 8.310 nan 0.000 0.516 133 D N 1.229 121.631 120.400 0.003 0.000 2.123 133 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 133 D C 1.893 178.198 176.300 0.008 0.000 0.992 133 D CA 1.500 55.504 54.000 0.006 0.000 0.833 133 D CB -0.329 40.474 40.800 0.005 0.000 0.954 133 D HN 0.798 nan 8.370 nan 0.000 0.455 134 Q N 0.518 120.322 119.800 0.007 0.000 2.061 134 Q HA -0.124 4.215 4.340 -0.000 0.000 0.204 134 Q C 0.244 176.251 176.000 0.011 0.000 0.984 134 Q CA 1.027 56.835 55.803 0.009 0.000 0.846 134 Q CB 0.039 28.782 28.738 0.007 0.000 0.902 134 Q HN 0.212 nan 8.270 nan 0.000 0.421 138 E N 1.180 121.391 120.200 0.019 0.000 2.072 138 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 138 E C 2.173 178.787 176.600 0.023 0.000 0.982 138 E CA 1.427 57.839 56.400 0.019 0.000 0.803 138 E CB -0.150 29.560 29.700 0.017 0.000 0.755 138 E HN 0.633 nan 8.360 nan 0.000 0.453 139 A N 0.754 123.589 122.820 0.026 0.000 1.883 139 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 139 A C 2.272 179.877 177.584 0.036 0.000 1.186 139 A CA 2.034 54.090 52.037 0.032 0.000 0.624 139 A CB -0.758 18.262 19.000 0.034 0.000 0.822 139 A HN 0.247 nan 8.150 nan 0.000 0.444 140 S N -0.811 114.910 115.700 0.034 0.000 2.387 140 S HA 0.081 4.551 4.470 -0.000 0.000 0.226 140 S C 2.127 176.748 174.600 0.034 0.000 1.026 140 S CA 1.337 59.560 58.200 0.038 0.000 0.972 140 S CB -0.437 62.785 63.200 0.037 0.000 0.814 140 S HN 0.791 nan 8.310 nan 0.000 0.477 141 A N 1.241 124.078 122.820 0.028 0.000 1.898 141 A HA 0.274 4.594 4.320 -0.000 0.000 0.216 141 A C 2.429 180.028 177.584 0.025 0.000 1.181 141 A CA 1.682 53.734 52.037 0.025 0.000 0.620 141 A CB -1.267 17.745 19.000 0.021 0.000 0.819 141 A HN 0.726 nan 8.150 nan 0.000 0.442 142 A N -0.361 122.476 122.820 0.027 0.000 1.930 142 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 142 A C 2.137 179.740 177.584 0.032 0.000 1.175 142 A CA 1.321 53.374 52.037 0.028 0.000 0.627 142 A CB -0.515 18.502 19.000 0.028 0.000 0.815 142 A HN 0.456 nan 8.150 nan 0.000 0.443 143 L N -1.052 120.194 121.223 0.038 0.000 2.093 143 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 143 L C 2.821 179.714 176.870 0.039 0.000 1.085 143 L CA 1.128 55.995 54.840 0.044 0.000 0.755 143 L CB -0.465 41.627 42.059 0.055 0.000 0.904 143 L HN 0.347 nan 8.230 nan 0.000 0.435 144 R N 0.017 120.538 120.500 0.035 0.000 2.091 144 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 144 R C 2.384 178.698 176.300 0.023 0.000 1.136 144 R CA 1.299 57.417 56.100 0.029 0.000 0.959 144 R CB -0.814 29.503 30.300 0.027 0.000 0.856 144 R HN 0.439 nan 8.270 nan 0.000 0.437 145 G N 1.555 110.368 108.800 0.022 0.000 2.476 145 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 145 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 145 G C 1.465 176.375 174.900 0.016 0.000 1.164 145 G CA 0.838 45.948 45.100 0.017 0.000 0.768 145 G HN 0.179 nan 8.290 nan 0.000 0.560 146 I N 0.147 120.729 120.570 0.020 0.000 2.179 146 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 146 I C 2.747 178.872 176.117 0.013 0.000 1.088 146 I CA 0.727 62.038 61.300 0.017 0.000 1.357 146 I CB -0.225 37.791 38.000 0.026 0.000 1.051 146 I HN 0.126 nan 8.210 nan 0.000 0.409 147 L N 0.198 121.432 121.223 0.019 0.000 2.093 147 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 147 L C 2.402 179.278 176.870 0.010 0.000 1.085 147 L CA 1.390 56.240 54.840 0.016 0.000 0.755 147 L CB -0.397 41.677 42.059 0.025 0.000 0.904 147 L HN 0.220 nan 8.230 nan 0.000 0.435 148 E N -0.838 119.369 120.200 0.011 0.000 2.208 148 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 148 E C 1.060 177.662 176.600 0.003 0.000 0.988 148 E CA 0.111 56.516 56.400 0.008 0.000 0.828 148 E CB 0.185 29.891 29.700 0.009 0.000 0.763 148 E HN 0.332 nan 8.360 nan 0.000 0.478 149 S N 0.000 115.702 115.700 0.003 0.000 2.498 149 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 149 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 149 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517