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_B DATA FIRST_RESID 7 DATA SEQUENCE KSDRQQNQTR LWLNILRLHG LVFGDLNRQL LDETGLSLAK FDAXAQLARN DATA SEQUENCE PDGLSXGKLS GALKVTNGNV SGLVNRLIKD GXVVKAXXXX XXXSFSAKLT DATA SEQUENCE DAGLTTFKQA SEAHNRILAE LLRAVSDQDX VEASAALRGI LESXQ 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 0.008 0.000 0.988 7 K CA 0.000 56.292 56.287 0.009 0.000 0.838 7 K CB 0.000 32.507 32.500 0.012 0.000 1.064 8 S N 0.458 116.163 115.700 0.007 0.000 2.624 8 S HA 0.310 4.780 4.470 -0.000 0.000 0.263 8 S C 0.630 175.236 174.600 0.009 0.000 1.287 8 S CA 0.159 58.364 58.200 0.007 0.000 0.990 8 S CB 0.925 64.128 63.200 0.005 0.000 0.950 8 S HN 0.600 nan 8.310 nan 0.000 0.561 9 D N 0.804 121.210 120.400 0.009 0.000 2.116 9 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 9 D C 1.977 178.284 176.300 0.012 0.000 0.998 9 D CA 1.557 55.564 54.000 0.011 0.000 0.836 9 D CB -0.320 40.485 40.800 0.009 0.000 0.951 9 D HN 0.679 nan 8.370 nan 0.000 0.449 10 R N 0.592 121.098 120.500 0.010 0.000 2.073 10 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 10 R C 2.332 178.639 176.300 0.011 0.000 1.134 10 R CA 1.374 57.480 56.100 0.009 0.000 0.952 10 R CB -0.018 30.285 30.300 0.005 0.000 0.850 10 R HN 0.219 nan 8.270 nan 0.000 0.433 11 Q N -0.018 119.788 119.800 0.010 0.000 2.061 11 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 11 Q C 2.291 178.305 176.000 0.022 0.000 0.984 11 Q CA 2.106 57.916 55.803 0.013 0.000 0.846 11 Q CB -0.076 28.668 28.738 0.010 0.000 0.902 11 Q HN 0.498 nan 8.270 nan 0.000 0.421 12 Q N 0.112 119.925 119.800 0.022 0.000 2.084 12 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 12 Q C 1.891 177.911 176.000 0.034 0.000 0.978 12 Q CA 1.107 56.927 55.803 0.027 0.000 0.844 12 Q CB -0.027 28.724 28.738 0.021 0.000 0.898 12 Q HN 0.363 nan 8.270 nan 0.000 0.426 13 N N 0.585 119.303 118.700 0.029 0.000 2.104 13 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 13 N C 1.673 177.213 175.510 0.049 0.000 1.024 13 N CA 1.342 54.412 53.050 0.034 0.000 0.853 13 N CB -0.154 38.349 38.487 0.026 0.000 1.008 13 N HN 0.349 nan 8.380 nan 0.000 0.424 14 Q N -0.156 119.671 119.800 0.045 0.000 2.016 14 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 14 Q C 2.003 178.066 176.000 0.105 0.000 0.978 14 Q CA 1.453 57.290 55.803 0.057 0.000 0.833 14 Q CB -0.269 28.482 28.738 0.022 0.000 0.895 14 Q HN 0.292 nan 8.270 nan 0.000 0.427 15 T N 0.711 115.321 114.554 0.093 0.000 2.597 15 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 15 T C 1.766 176.542 174.700 0.128 0.000 1.053 15 T CA 1.540 63.714 62.100 0.124 0.000 1.165 15 T CB -0.190 68.727 68.868 0.081 0.000 0.863 15 T HN 0.230 nan 8.240 nan 0.000 0.427 16 R N 0.021 120.571 120.500 0.084 0.000 2.083 16 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 16 R C 2.468 178.816 176.300 0.080 0.000 1.137 16 R CA 1.479 57.617 56.100 0.064 0.000 0.951 16 R CB -0.671 29.656 30.300 0.045 0.000 0.851 16 R HN 0.294 nan 8.270 nan 0.000 0.434 17 L N 0.411 121.698 121.223 0.107 0.000 1.989 17 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 17 L C 2.026 179.009 176.870 0.187 0.000 1.071 17 L CA 1.835 56.749 54.840 0.124 0.000 0.749 17 L CB -0.734 41.399 42.059 0.122 0.000 0.890 17 L HN 0.348 nan 8.230 nan 0.000 0.431 18 W N -0.509 120.792 121.300 0.001 0.000 2.355 18 W HA -0.250 4.410 4.660 0.000 0.000 0.309 18 W C 2.139 178.657 176.519 -0.002 0.000 1.206 18 W CA 0.823 58.165 57.345 -0.004 0.000 1.284 18 W CB -0.008 29.446 29.460 -0.009 0.000 1.145 18 W HN 0.214 nan 8.180 nan 0.000 0.502 19 L N 1.947 123.115 121.223 -0.091 0.000 2.043 19 L HA -0.316 4.024 4.340 -0.000 0.000 0.212 19 L C 2.181 178.952 176.870 -0.164 0.000 1.075 19 L CA 1.925 56.647 54.840 -0.197 0.000 0.752 19 L CB -1.690 40.329 42.059 -0.067 0.000 0.891 19 L HN 0.025 nan 8.230 nan 0.000 0.432 20 N N -0.511 118.150 118.700 -0.066 0.000 2.120 20 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 20 N C 1.992 177.470 175.510 -0.054 0.000 1.024 20 N CA 1.312 54.338 53.050 -0.041 0.000 0.852 20 N CB -0.205 38.285 38.487 0.005 0.000 1.003 20 N HN 0.336 nan 8.380 nan 0.000 0.424 21 I N 0.909 121.443 120.570 -0.059 0.000 2.179 21 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 21 I C 2.134 178.156 176.117 -0.158 0.000 1.088 21 I CA 0.780 62.049 61.300 -0.052 0.000 1.357 21 I CB -0.186 37.837 38.000 0.039 0.000 1.051 21 I HN 0.066 nan 8.210 nan 0.000 0.409 22 L N 0.064 121.045 121.223 -0.404 0.000 2.046 22 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 22 L C 2.788 179.561 176.870 -0.162 0.000 1.077 22 L CA 1.450 56.041 54.840 -0.413 0.000 0.747 22 L CB -0.517 41.142 42.059 -0.667 0.000 0.896 22 L HN 0.175 nan 8.230 nan 0.000 0.432 23 R N -0.539 119.881 120.500 -0.135 0.000 2.080 23 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 23 R C 2.172 178.460 176.300 -0.021 0.000 1.137 23 R CA 1.529 57.589 56.100 -0.065 0.000 0.943 23 R CB -0.519 29.747 30.300 -0.057 0.000 0.846 23 R HN 0.150 nan 8.270 nan 0.000 0.431 24 L N 0.177 121.396 121.223 -0.006 0.000 2.027 24 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 24 L C 2.384 179.281 176.870 0.045 0.000 1.074 24 L CA 1.889 56.739 54.840 0.017 0.000 0.745 24 L CB -0.840 41.235 42.059 0.026 0.000 0.898 24 L HN 0.292 nan 8.230 nan 0.000 0.433 25 H N -0.545 118.512 119.070 -0.021 0.000 2.289 25 H HA -0.171 4.385 4.556 0.000 0.000 0.296 25 H C 1.875 177.231 175.328 0.047 0.000 1.091 25 H CA 2.028 58.086 56.048 0.017 0.000 1.274 25 H CB -0.333 29.410 29.762 -0.032 0.000 1.364 25 H HN 0.458 nan 8.280 nan 0.000 0.490 26 G N 1.188 110.041 108.800 0.087 0.000 2.418 26 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 26 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 26 G C 2.136 177.044 174.900 0.013 0.000 1.158 26 G CA 0.567 45.691 45.100 0.040 0.000 0.771 26 G HN 0.399 nan 8.290 nan 0.000 0.545 27 L N 0.118 121.340 121.223 -0.002 0.000 2.093 27 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 27 L C 2.916 179.772 176.870 -0.024 0.000 1.085 27 L CA 0.702 55.535 54.840 -0.011 0.000 0.755 27 L CB -0.097 41.952 42.059 -0.015 0.000 0.904 27 L HN 0.152 nan 8.230 nan 0.000 0.435 28 V N -1.212 118.681 119.914 -0.035 0.000 2.379 28 V HA -0.258 3.862 4.120 -0.000 0.000 0.243 28 V C 2.048 178.096 176.094 -0.077 0.000 1.035 28 V CA 1.395 63.656 62.300 -0.064 0.000 1.035 28 V CB -0.416 31.370 31.823 -0.061 0.000 0.673 28 V HN 0.299 nan 8.190 nan 0.000 0.457 29 F N 1.877 121.687 119.950 -0.234 0.000 2.075 29 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 29 F C 2.283 178.008 175.800 -0.125 0.000 1.113 29 F CA 1.864 59.728 58.000 -0.227 0.000 1.218 29 F CB -0.684 38.076 39.000 -0.400 0.000 0.984 29 F HN 0.176 nan 8.300 nan 0.000 0.472 30 G N -0.649 108.267 108.800 0.193 0.000 2.469 30 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 30 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 30 G C 1.129 176.023 174.900 -0.009 0.000 1.136 30 G CA 1.428 46.599 45.100 0.118 0.000 0.759 30 G HN 0.347 nan 8.290 nan 0.000 0.562 31 D N -0.760 119.607 120.400 -0.055 0.000 2.201 31 D HA 0.036 4.676 4.640 -0.000 0.000 0.209 31 D C 2.315 178.532 176.300 -0.139 0.000 0.961 31 D CA -0.097 53.854 54.000 -0.083 0.000 0.861 31 D CB -0.196 40.559 40.800 -0.076 0.000 0.997 31 D HN 0.125 nan 8.370 nan 0.000 0.486 32 L N 1.246 122.350 121.223 -0.199 0.000 1.990 32 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 32 L C 1.810 178.512 176.870 -0.280 0.000 1.072 32 L CA 1.807 56.480 54.840 -0.278 0.000 0.755 32 L CB -1.076 40.771 42.059 -0.353 0.000 0.889 32 L HN -0.016 nan 8.230 nan 0.000 0.432 33 N N -0.388 118.111 118.700 -0.335 0.000 2.036 33 N HA -0.284 4.456 4.740 -0.000 0.000 0.195 33 N C 2.141 177.572 175.510 -0.130 0.000 1.037 33 N CA 2.014 54.903 53.050 -0.268 0.000 0.855 33 N CB -0.259 38.051 38.487 -0.296 0.000 1.033 33 N HN 0.388 nan 8.380 nan 0.000 0.423 34 R N 0.150 120.595 120.500 -0.092 0.000 2.081 34 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 34 R C 2.065 178.325 176.300 -0.067 0.000 1.131 34 R CA 1.528 57.595 56.100 -0.055 0.000 0.960 34 R CB -0.176 30.104 30.300 -0.034 0.000 0.856 34 R HN 0.429 nan 8.270 nan 0.000 0.436 35 Q N 0.058 119.802 119.800 -0.093 0.000 2.123 35 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 35 Q C 2.106 178.043 176.000 -0.106 0.000 0.966 35 Q CA 1.058 56.803 55.803 -0.097 0.000 0.845 35 Q CB -0.039 28.632 28.738 -0.112 0.000 0.907 35 Q HN 0.255 nan 8.270 nan 0.000 0.439 36 L N 0.630 121.773 121.223 -0.134 0.000 2.083 36 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 36 L C 1.930 178.755 176.870 -0.076 0.000 1.083 36 L CA 1.445 56.204 54.840 -0.134 0.000 0.752 36 L CB -0.364 41.587 42.059 -0.180 0.000 0.899 36 L HN 0.198 nan 8.230 nan 0.000 0.433 37 L N -0.950 120.239 121.223 -0.058 0.000 2.005 37 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 37 L C 2.244 179.100 176.870 -0.024 0.000 1.072 37 L CA 1.778 56.603 54.840 -0.025 0.000 0.744 37 L CB -0.462 41.589 42.059 -0.014 0.000 0.895 37 L HN 0.349 nan 8.230 nan 0.000 0.433 38 D N -0.156 120.225 120.400 -0.033 0.000 2.106 38 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 38 D C 1.937 178.219 176.300 -0.030 0.000 0.997 38 D CA 1.616 55.599 54.000 -0.028 0.000 0.834 38 D CB 0.100 40.880 40.800 -0.033 0.000 0.956 38 D HN 0.323 nan 8.370 nan 0.000 0.448 39 E N -1.463 118.711 120.200 -0.042 0.000 2.274 39 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 39 E C 1.092 177.674 176.600 -0.029 0.000 0.996 39 E CA 1.054 57.430 56.400 -0.041 0.000 0.840 39 E CB 0.330 29.994 29.700 -0.059 0.000 0.772 39 E HN 0.282 nan 8.360 nan 0.000 0.491 40 T N -1.905 112.636 114.554 -0.022 0.000 3.073 40 T HA 0.196 4.546 4.350 -0.000 0.000 0.264 40 T C 1.066 175.774 174.700 0.014 0.000 0.893 40 T CA 0.282 62.379 62.100 -0.005 0.000 0.863 40 T CB 1.246 70.108 68.868 -0.011 0.000 1.247 40 T HN 0.292 nan 8.240 nan 0.000 0.546 41 G N 1.712 110.518 108.800 0.009 0.000 2.168 41 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.263 41 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.263 41 G C -0.212 174.710 174.900 0.037 0.000 0.977 41 G CA 0.103 45.215 45.100 0.020 0.000 0.659 41 G HN 0.420 nan 8.290 nan 0.000 0.533 42 L N 1.305 122.556 121.223 0.046 0.000 2.309 42 L HA 0.720 5.060 4.340 -0.000 0.000 0.282 42 L C 0.903 177.810 176.870 0.062 0.000 1.036 42 L CA -0.337 54.551 54.840 0.080 0.000 0.806 42 L CB 1.659 43.800 42.059 0.137 0.000 1.220 42 L HN 0.102 nan 8.230 nan 0.000 0.429 43 S N 1.523 117.271 115.700 0.080 0.000 2.603 43 S HA 0.160 4.630 4.470 -0.000 0.000 0.268 43 S C 1.154 175.809 174.600 0.092 0.000 1.317 43 S CA -0.508 57.732 58.200 0.067 0.000 1.012 43 S CB 0.734 63.989 63.200 0.093 0.000 0.926 43 S HN 0.565 nan 8.310 nan 0.000 0.539 44 L N 3.289 124.516 121.223 0.007 0.000 2.046 44 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 44 L C 2.409 179.380 176.870 0.168 0.000 1.077 44 L CA 2.321 57.170 54.840 0.016 0.000 0.747 44 L CB -1.327 40.517 42.059 -0.360 0.000 0.896 44 L HN 0.839 nan 8.230 nan 0.000 0.432 45 A N -0.848 122.080 122.820 0.181 0.000 1.892 45 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 45 A C 2.359 180.037 177.584 0.155 0.000 1.188 45 A CA 2.123 54.278 52.037 0.198 0.000 0.631 45 A CB -0.505 18.611 19.000 0.194 0.000 0.822 45 A HN 0.476 nan 8.150 nan 0.000 0.447 46 K N -1.737 118.753 120.400 0.150 0.000 2.001 46 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 46 K C 1.863 178.556 176.600 0.155 0.000 1.048 46 K CA 1.525 57.892 56.287 0.133 0.000 0.932 46 K CB -0.407 32.170 32.500 0.129 0.000 0.715 46 K HN 0.497 nan 8.250 nan 0.000 0.437 47 F N 2.918 122.918 119.950 0.084 0.000 2.091 47 F HA -0.301 4.226 4.527 -0.000 0.000 0.299 47 F C 2.014 177.890 175.800 0.126 0.000 1.103 47 F CA 2.109 60.180 58.000 0.119 0.000 1.228 47 F CB -0.466 38.573 39.000 0.064 0.000 0.984 47 F HN 0.098 nan 8.300 nan 0.000 0.477 48 D N 0.778 121.249 120.400 0.119 0.000 2.106 48 D HA -0.148 4.492 4.640 -0.000 0.000 0.191 48 D C 1.299 177.552 176.300 -0.077 0.000 0.997 48 D CA 1.314 55.326 54.000 0.020 0.000 0.834 48 D CB -0.646 40.241 40.800 0.145 0.000 0.956 48 D HN 0.412 nan 8.370 nan 0.000 0.448 52 Q N 0.977 120.602 119.800 -0.291 0.000 2.079 52 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 52 Q C 2.011 177.881 176.000 -0.216 0.000 0.974 52 Q CA 1.825 57.513 55.803 -0.192 0.000 0.840 52 Q CB -0.513 28.153 28.738 -0.120 0.000 0.898 52 Q HN 0.763 nan 8.270 nan 0.000 0.430 53 L N 0.128 121.194 121.223 -0.262 0.000 2.056 53 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 53 L C 2.451 179.146 176.870 -0.292 0.000 1.078 53 L CA 1.031 55.726 54.840 -0.241 0.000 0.749 53 L CB -0.759 41.172 42.059 -0.213 0.000 0.901 53 L HN 0.099 nan 8.230 nan 0.000 0.433 54 A N 0.162 122.696 122.820 -0.477 0.000 1.972 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 54 A C 2.453 179.876 177.584 -0.269 0.000 1.169 54 A CA 1.623 53.380 52.037 -0.466 0.000 0.635 54 A CB -0.583 17.866 19.000 -0.918 0.000 0.810 54 A HN 0.337 nan 8.150 nan 0.000 0.446 55 R N -0.103 120.250 120.500 -0.244 0.000 2.148 55 R HA -0.024 4.316 4.340 -0.000 0.000 0.227 55 R C -0.372 175.864 176.300 -0.107 0.000 1.103 55 R CA 1.095 57.115 56.100 -0.133 0.000 0.983 55 R CB -0.034 30.202 30.300 -0.106 0.000 0.874 55 R HN 0.496 nan 8.270 nan 0.000 0.451 56 N N 0.648 119.271 118.700 -0.128 0.000 2.904 56 N HA 0.147 4.887 4.740 -0.000 0.000 0.257 56 N C -2.404 173.041 175.510 -0.107 0.000 1.363 56 N CA -1.119 51.870 53.050 -0.103 0.000 0.856 56 N CB 1.903 40.331 38.487 -0.098 0.000 1.166 56 N HN 0.117 nan 8.380 nan 0.000 0.499 57 P HA 0.066 nan 4.420 nan 0.000 0.241 57 P C 0.338 177.590 177.300 -0.080 0.000 1.191 57 P CA 0.673 63.720 63.100 -0.089 0.000 0.771 57 P CB 0.475 32.133 31.700 -0.069 0.000 0.929 58 D N -0.424 119.930 120.400 -0.077 0.000 2.347 58 D HA 0.236 4.876 4.640 -0.000 0.000 0.215 58 D C 1.051 177.294 176.300 -0.095 0.000 0.976 58 D CA 1.095 55.050 54.000 -0.074 0.000 0.884 58 D CB -0.175 40.588 40.800 -0.061 0.000 0.915 58 D HN 0.130 nan 8.370 nan 0.000 0.526 59 G N -0.441 108.292 108.800 -0.113 0.000 2.650 59 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 59 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 59 G C -1.177 173.645 174.900 -0.131 0.000 1.205 59 G CA -0.937 44.076 45.100 -0.146 0.000 0.781 59 G HN 0.116 nan 8.290 nan 0.000 0.648 60 L N 1.349 122.484 121.223 -0.147 0.000 2.408 60 L HA 0.656 4.996 4.340 -0.000 0.000 0.268 60 L C 1.224 178.027 176.870 -0.111 0.000 0.986 60 L CA -0.618 54.157 54.840 -0.109 0.000 0.820 60 L CB 2.160 44.165 42.059 -0.089 0.000 1.303 60 L HN 1.086 nan 8.230 nan 0.000 0.411 64 K N 0.034 120.432 120.400 -0.004 0.000 2.103 64 K HA 0.143 4.463 4.320 -0.000 0.000 0.204 64 K C 2.358 178.949 176.600 -0.015 0.000 1.052 64 K CA 1.161 57.441 56.287 -0.012 0.000 0.945 64 K CB -0.056 32.431 32.500 -0.022 0.000 0.722 64 K HN 0.245 nan 8.250 nan 0.000 0.443 65 L N 1.250 122.464 121.223 -0.015 0.000 1.989 65 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 65 L C 2.412 179.281 176.870 -0.001 0.000 1.071 65 L CA 1.953 56.783 54.840 -0.016 0.000 0.749 65 L CB -1.001 41.053 42.059 -0.008 0.000 0.890 65 L HN 0.074 nan 8.230 nan 0.000 0.431 66 S N -0.465 115.241 115.700 0.011 0.000 2.359 66 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 66 S C 2.108 176.717 174.600 0.016 0.000 1.035 66 S CA 1.392 59.603 58.200 0.019 0.000 1.018 66 S CB -1.117 62.096 63.200 0.022 0.000 0.876 66 S HN 0.655 nan 8.310 nan 0.000 0.448 67 G N 0.001 108.806 108.800 0.009 0.000 2.470 67 G HA2 0.105 4.065 3.960 -0.000 0.000 0.220 67 G HA3 0.105 4.065 3.960 -0.000 0.000 0.220 67 G C 1.365 176.270 174.900 0.008 0.000 1.121 67 G CA 0.826 45.931 45.100 0.008 0.000 0.766 67 G HN 0.762 nan 8.290 nan 0.000 0.553 68 A N -0.638 122.183 122.820 0.002 0.000 2.252 68 A HA 0.541 4.861 4.320 -0.000 0.000 0.213 68 A C 0.661 178.250 177.584 0.008 0.000 1.188 68 A CA -0.287 51.749 52.037 -0.002 0.000 0.863 68 A CB 0.118 19.106 19.000 -0.021 0.000 0.893 68 A HN 0.207 nan 8.150 nan 0.000 0.495 69 L N 0.526 121.760 121.223 0.018 0.000 2.490 69 L HA 0.130 4.470 4.340 -0.000 0.000 0.274 69 L C 1.197 178.103 176.870 0.061 0.000 1.201 69 L CA 0.722 55.585 54.840 0.037 0.000 0.869 69 L CB 0.557 42.644 42.059 0.047 0.000 1.123 69 L HN 0.187 nan 8.230 nan 0.000 0.484 70 K N 1.562 122.012 120.400 0.083 0.000 2.262 70 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 70 K C -0.122 176.571 176.600 0.156 0.000 1.049 70 K CA 0.252 56.607 56.287 0.113 0.000 0.979 70 K CB 0.353 32.928 32.500 0.125 0.000 0.773 70 K HN 0.367 nan 8.250 nan 0.000 0.474 71 V N 2.548 122.570 119.914 0.179 0.000 2.439 71 V HA 0.104 4.224 4.120 -0.000 0.000 0.282 71 V C 0.161 176.341 176.094 0.143 0.000 1.039 71 V CA -0.995 61.438 62.300 0.221 0.000 0.913 71 V CB 1.072 33.089 31.823 0.322 0.000 0.983 71 V HN 0.326 nan 8.190 nan 0.000 0.460 72 T N 2.853 117.473 114.554 0.110 0.000 2.853 72 T HA 0.230 4.580 4.350 -0.000 0.000 0.298 72 T C 0.641 175.382 174.700 0.067 0.000 0.978 72 T CA -0.017 62.126 62.100 0.071 0.000 1.152 72 T CB 0.099 68.994 68.868 0.045 0.000 0.914 72 T HN 0.817 nan 8.240 nan 0.000 0.539 73 N N 3.146 121.881 118.700 0.058 0.000 1.170 73 N HA -0.217 4.523 4.740 -0.000 0.000 0.121 73 N C 0.974 176.524 175.510 0.066 0.000 0.786 73 N CA 2.882 55.964 53.050 0.053 0.000 0.876 73 N CB -1.586 36.925 38.487 0.040 0.000 1.094 73 N HN 1.854 nan 8.380 nan 0.000 0.586 74 G N -0.225 108.611 108.800 0.060 0.000 2.148 74 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.120 74 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.120 74 G C -0.304 174.625 174.900 0.048 0.000 1.034 74 G CA 0.904 46.043 45.100 0.065 0.000 0.710 74 G HN 1.661 nan 8.290 nan 0.000 0.495 75 N N -0.784 117.939 118.700 0.039 0.000 2.560 75 N HA -0.177 4.563 4.740 -0.000 0.000 0.296 75 N C 1.235 176.765 175.510 0.033 0.000 1.257 75 N CA 1.571 54.639 53.050 0.030 0.000 0.717 75 N CB -0.874 37.628 38.487 0.024 0.000 0.951 75 N HN 1.325 nan 8.380 nan 0.000 0.542 76 V N 3.013 122.948 119.914 0.035 0.000 2.277 76 V HA -0.352 3.768 4.120 -0.000 0.000 0.253 76 V C 2.302 178.420 176.094 0.040 0.000 1.067 76 V CA 3.363 65.687 62.300 0.040 0.000 1.047 76 V CB -0.883 30.963 31.823 0.038 0.000 0.649 76 V HN 0.962 nan 8.190 nan 0.000 0.447 77 S N -0.133 115.586 115.700 0.033 0.000 2.383 77 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 77 S C 2.118 176.724 174.600 0.011 0.000 1.026 77 S CA 1.442 59.656 58.200 0.024 0.000 0.981 77 S CB -1.106 62.101 63.200 0.011 0.000 0.818 77 S HN 0.781 nan 8.310 nan 0.000 0.472 78 G N 1.624 110.432 108.800 0.013 0.000 2.432 78 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.219 78 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.219 78 G C 1.371 176.285 174.900 0.023 0.000 1.135 78 G CA 0.959 46.067 45.100 0.013 0.000 0.767 78 G HN 0.495 nan 8.290 nan 0.000 0.550 79 L N 0.767 122.011 121.223 0.035 0.000 2.027 79 L HA 0.028 4.368 4.340 -0.000 0.000 0.206 79 L C 2.895 179.792 176.870 0.045 0.000 1.074 79 L CA 1.440 56.307 54.840 0.045 0.000 0.745 79 L CB -0.571 41.521 42.059 0.055 0.000 0.898 79 L HN 0.061 nan 8.230 nan 0.000 0.433 80 V N 0.589 120.531 119.914 0.047 0.000 2.332 80 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 80 V C 2.429 178.542 176.094 0.032 0.000 1.055 80 V CA 1.894 64.230 62.300 0.061 0.000 1.038 80 V CB -1.029 30.853 31.823 0.099 0.000 0.651 80 V HN 0.528 nan 8.190 nan 0.000 0.450 81 N N 0.376 119.076 118.700 -0.000 0.000 2.094 81 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 81 N C 1.950 177.460 175.510 -0.000 0.000 1.023 81 N CA 1.543 54.580 53.050 -0.022 0.000 0.857 81 N CB -0.392 38.077 38.487 -0.030 0.000 1.013 81 N HN 0.495 nan 8.380 nan 0.000 0.426 82 R N 0.389 120.899 120.500 0.016 0.000 2.081 82 R HA 0.032 4.372 4.340 -0.000 0.000 0.235 82 R C 2.270 178.590 176.300 0.032 0.000 1.131 82 R CA 0.734 56.849 56.100 0.025 0.000 0.960 82 R CB -0.384 29.937 30.300 0.034 0.000 0.856 82 R HN 0.232 nan 8.270 nan 0.000 0.436 83 L N 0.323 121.571 121.223 0.040 0.000 2.093 83 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 83 L C 2.311 179.209 176.870 0.047 0.000 1.085 83 L CA 1.105 55.974 54.840 0.048 0.000 0.755 83 L CB -0.316 41.776 42.059 0.054 0.000 0.904 83 L HN 0.177 nan 8.230 nan 0.000 0.435 84 I N 0.012 120.607 120.570 0.042 0.000 2.202 84 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 84 I C 2.681 178.811 176.117 0.022 0.000 1.091 84 I CA 1.340 62.662 61.300 0.036 0.000 1.368 84 I CB -0.234 37.769 38.000 0.005 0.000 1.058 84 I HN 0.212 nan 8.210 nan 0.000 0.410 85 K N 0.956 121.364 120.400 0.013 0.000 2.097 85 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 85 K C 1.394 178.006 176.600 0.020 0.000 1.049 85 K CA 1.794 58.088 56.287 0.012 0.000 0.933 85 K CB -0.035 32.469 32.500 0.007 0.000 0.717 85 K HN 0.161 nan 8.250 nan 0.000 0.442 86 D N 0.523 120.939 120.400 0.028 0.000 2.378 86 D HA 0.058 4.698 4.640 -0.000 0.000 0.222 86 D C 0.750 177.071 176.300 0.035 0.000 0.980 86 D CA 1.120 55.139 54.000 0.033 0.000 0.907 86 D CB -0.071 40.754 40.800 0.042 0.000 0.899 86 D HN 0.522 nan 8.370 nan 0.000 0.527 90 V N 3.518 123.497 119.914 0.109 0.000 2.572 90 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 90 V C 0.034 176.285 176.094 0.261 0.000 1.039 90 V CA 0.005 62.379 62.300 0.123 0.000 1.055 90 V CB 1.337 33.196 31.823 0.060 0.000 0.969 90 V HN 0.810 nan 8.190 nan 0.000 0.482 91 K N 4.148 124.655 120.400 0.179 0.000 2.652 91 K HA 0.687 5.007 4.320 -0.000 0.000 0.249 91 K C -0.407 176.246 176.600 0.089 0.000 0.986 91 K CA 0.037 56.425 56.287 0.167 0.000 0.867 91 K CB 1.414 33.928 32.500 0.024 0.000 1.201 91 K HN 0.794 nan 8.250 nan 0.000 0.450 101 F N 2.645 122.590 119.950 -0.008 0.000 2.484 101 F HA 0.606 5.133 4.527 0.000 0.000 0.360 101 F C 0.716 176.508 175.800 -0.013 0.000 1.101 101 F CA 0.407 58.401 58.000 -0.010 0.000 1.251 101 F CB 0.766 39.760 39.000 -0.009 0.000 1.132 101 F HN 0.854 nan 8.300 nan 0.000 0.570 102 S N 4.655 120.008 115.700 -0.578 0.000 2.449 102 S HA 0.785 5.255 4.470 -0.000 0.000 0.310 102 S C -0.447 173.586 174.600 -0.945 0.000 1.096 102 S CA -0.570 57.311 58.200 -0.532 0.000 1.095 102 S CB 0.644 63.661 63.200 -0.305 0.000 1.007 102 S HN 1.021 nan 8.310 nan 0.000 0.474 103 A N 3.039 125.492 122.820 -0.612 0.000 2.274 103 A HA 0.745 5.065 4.320 -0.000 0.000 0.309 103 A C -0.022 177.406 177.584 -0.259 0.000 1.226 103 A CA -0.435 51.327 52.037 -0.459 0.000 0.853 103 A CB 0.303 19.225 19.000 -0.131 0.000 1.146 103 A HN 0.714 nan 8.150 nan 0.000 0.518 104 K N 1.701 121.983 120.400 -0.197 0.000 2.464 104 K HA 0.468 4.788 4.320 -0.000 0.000 0.253 104 K C -1.382 175.174 176.600 -0.073 0.000 0.933 104 K CA -0.915 55.293 56.287 -0.131 0.000 0.801 104 K CB 1.908 34.334 32.500 -0.123 0.000 1.271 104 K HN 0.485 nan 8.250 nan 0.000 0.430 105 L N 2.676 123.851 121.223 -0.079 0.000 2.455 105 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 105 L C 0.957 177.814 176.870 -0.022 0.000 1.174 105 L CA 0.419 55.229 54.840 -0.050 0.000 0.869 105 L CB 0.376 42.387 42.059 -0.081 0.000 1.130 105 L HN 0.794 nan 8.230 nan 0.000 0.474 106 T N -0.711 113.845 114.554 0.005 0.000 2.724 106 T HA 0.006 4.356 4.350 -0.000 0.000 0.324 106 T C 0.965 175.673 174.700 0.013 0.000 1.071 106 T CA -0.468 61.640 62.100 0.014 0.000 1.061 106 T CB 0.478 69.362 68.868 0.026 0.000 0.990 106 T HN 0.550 nan 8.240 nan 0.000 0.543 107 D N 1.040 121.449 120.400 0.015 0.000 2.117 107 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 107 D C 2.343 178.661 176.300 0.030 0.000 0.987 107 D CA 1.761 55.772 54.000 0.018 0.000 0.829 107 D CB -0.815 39.994 40.800 0.016 0.000 0.961 107 D HN 0.760 nan 8.370 nan 0.000 0.460 108 A N 0.514 123.353 122.820 0.032 0.000 2.014 108 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 108 A C 2.326 179.943 177.584 0.055 0.000 1.163 108 A CA 1.761 53.822 52.037 0.040 0.000 0.652 108 A CB -0.827 18.194 19.000 0.034 0.000 0.808 108 A HN 0.293 nan 8.150 nan 0.000 0.449 109 G N -0.108 108.723 108.800 0.052 0.000 2.418 109 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 109 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 109 G C 1.462 176.423 174.900 0.101 0.000 1.158 109 G CA 1.192 46.333 45.100 0.067 0.000 0.771 109 G HN 0.477 nan 8.290 nan 0.000 0.545 110 L N 0.772 122.041 121.223 0.076 0.000 2.109 110 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 110 L C 2.875 179.836 176.870 0.152 0.000 1.086 110 L CA 2.302 57.208 54.840 0.110 0.000 0.760 110 L CB -0.874 41.214 42.059 0.048 0.000 0.910 110 L HN 0.150 nan 8.230 nan 0.000 0.437 111 T N -0.927 113.686 114.554 0.098 0.000 2.684 111 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 111 T C 1.727 176.480 174.700 0.088 0.000 1.036 111 T CA 2.065 64.213 62.100 0.081 0.000 1.148 111 T CB -0.443 68.457 68.868 0.053 0.000 0.863 111 T HN 0.433 nan 8.240 nan 0.000 0.436 112 T N 1.653 116.267 114.554 0.101 0.000 2.746 112 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 112 T C 1.535 176.314 174.700 0.132 0.000 1.039 112 T CA 0.999 63.160 62.100 0.100 0.000 1.142 112 T CB -0.488 68.442 68.868 0.103 0.000 0.866 112 T HN 0.369 nan 8.240 nan 0.000 0.444 113 F N 2.248 122.231 119.950 0.055 0.000 2.095 113 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 113 F C 2.104 177.968 175.800 0.108 0.000 1.104 113 F CA 1.347 59.388 58.000 0.069 0.000 1.232 113 F CB -0.212 38.777 39.000 -0.018 0.000 0.987 113 F HN 0.015 nan 8.300 nan 0.000 0.475 114 K N -0.140 120.236 120.400 -0.040 0.000 2.026 114 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 114 K C 2.066 178.597 176.600 -0.114 0.000 1.048 114 K CA 1.885 58.109 56.287 -0.105 0.000 0.929 114 K CB -0.423 32.099 32.500 0.037 0.000 0.713 114 K HN 0.432 nan 8.250 nan 0.000 0.439 115 Q N 0.315 120.085 119.800 -0.050 0.000 2.135 115 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 115 Q C 2.172 178.128 176.000 -0.072 0.000 0.981 115 Q CA 1.551 57.328 55.803 -0.044 0.000 0.856 115 Q CB -0.205 28.526 28.738 -0.013 0.000 0.902 115 Q HN 0.356 nan 8.270 nan 0.000 0.425 116 A N 0.160 122.935 122.820 -0.074 0.000 1.968 116 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 116 A C 2.155 179.635 177.584 -0.174 0.000 1.169 116 A CA 1.339 53.332 52.037 -0.073 0.000 0.638 116 A CB -0.469 18.586 19.000 0.091 0.000 0.812 116 A HN 0.269 nan 8.150 nan 0.000 0.446 117 S N -0.679 114.909 115.700 -0.186 0.000 2.368 117 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 117 S C 1.974 176.509 174.600 -0.107 0.000 1.029 117 S CA 1.669 59.766 58.200 -0.173 0.000 0.988 117 S CB -0.258 62.689 63.200 -0.421 0.000 0.838 117 S HN 0.679 nan 8.310 nan 0.000 0.462 118 E N 0.318 120.456 120.200 -0.103 0.000 2.051 118 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 118 E C 2.203 178.758 176.600 -0.075 0.000 0.991 118 E CA 1.062 57.423 56.400 -0.065 0.000 0.799 118 E CB -0.344 29.323 29.700 -0.056 0.000 0.748 118 E HN 0.573 nan 8.360 nan 0.000 0.449 119 A N 1.017 123.776 122.820 -0.101 0.000 1.908 119 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 119 A C 2.157 179.645 177.584 -0.160 0.000 1.181 119 A CA 1.855 53.820 52.037 -0.120 0.000 0.627 119 A CB -0.969 17.957 19.000 -0.123 0.000 0.818 119 A HN 0.510 nan 8.150 nan 0.000 0.445 120 H N 0.395 119.258 119.070 -0.345 0.000 2.321 120 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 120 H C 1.607 176.784 175.328 -0.252 0.000 1.087 120 H CA 2.018 57.804 56.048 -0.435 0.000 1.319 120 H CB -0.158 29.107 29.762 -0.828 0.000 1.379 120 H HN 0.405 nan 8.280 nan 0.000 0.501 121 N N 0.805 119.498 118.700 -0.012 0.000 2.270 121 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 121 N C 2.251 177.711 175.510 -0.084 0.000 1.016 121 N CA 0.657 53.700 53.050 -0.011 0.000 0.870 121 N CB -0.437 38.085 38.487 0.059 0.000 0.979 121 N HN 0.432 nan 8.380 nan 0.000 0.431 122 R N 0.868 121.314 120.500 -0.091 0.000 2.073 122 R HA 0.034 4.374 4.340 -0.000 0.000 0.234 122 R C 2.004 178.230 176.300 -0.124 0.000 1.134 122 R CA 0.977 57.023 56.100 -0.091 0.000 0.952 122 R CB -0.242 30.012 30.300 -0.076 0.000 0.850 122 R HN 0.116 nan 8.270 nan 0.000 0.433 123 I N 0.800 121.265 120.570 -0.175 0.000 2.179 123 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 123 I C 2.311 178.307 176.117 -0.202 0.000 1.088 123 I CA 0.748 61.934 61.300 -0.191 0.000 1.357 123 I CB -0.271 37.590 38.000 -0.232 0.000 1.051 123 I HN 0.232 nan 8.210 nan 0.000 0.409 124 L N 1.071 122.131 121.223 -0.271 0.000 2.012 124 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 124 L C 2.605 179.396 176.870 -0.132 0.000 1.073 124 L CA 2.204 56.905 54.840 -0.232 0.000 0.748 124 L CB -0.848 41.032 42.059 -0.298 0.000 0.891 124 L HN 0.221 nan 8.230 nan 0.000 0.431 125 A N -0.708 122.048 122.820 -0.106 0.000 1.892 125 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 125 A C 2.146 179.692 177.584 -0.064 0.000 1.188 125 A CA 2.128 54.125 52.037 -0.067 0.000 0.631 125 A CB -0.776 18.192 19.000 -0.053 0.000 0.822 125 A HN 0.645 nan 8.150 nan 0.000 0.447 126 E N -0.302 119.853 120.200 -0.075 0.000 2.077 126 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 126 E C 1.931 178.492 176.600 -0.065 0.000 0.989 126 E CA 1.186 57.547 56.400 -0.066 0.000 0.800 126 E CB -0.320 29.338 29.700 -0.070 0.000 0.746 126 E HN 0.642 nan 8.360 nan 0.000 0.452 127 L N 0.380 121.554 121.223 -0.081 0.000 2.141 127 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 127 L C 1.830 178.668 176.870 -0.055 0.000 1.094 127 L CA 0.738 55.534 54.840 -0.073 0.000 0.763 127 L CB -0.036 41.967 42.059 -0.093 0.000 0.908 127 L HN 0.140 nan 8.230 nan 0.000 0.437 128 L N 0.082 121.274 121.223 -0.052 0.000 2.791 128 L HA 0.120 4.460 4.340 -0.000 0.000 0.239 128 L C 2.073 178.926 176.870 -0.029 0.000 1.203 128 L CA -0.142 54.675 54.840 -0.037 0.000 1.002 128 L CB -0.164 41.874 42.059 -0.034 0.000 1.295 128 L HN 0.281 nan 8.230 nan 0.000 0.504 129 R N 0.261 120.742 120.500 -0.031 0.000 2.235 129 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 129 R C 1.539 177.827 176.300 -0.020 0.000 1.059 129 R CA 1.123 57.207 56.100 -0.027 0.000 0.997 129 R CB -0.122 30.161 30.300 -0.029 0.000 0.884 129 R HN 0.215 nan 8.270 nan 0.000 0.462 130 A N 1.180 123.989 122.820 -0.018 0.000 2.303 130 A HA 0.287 4.607 4.320 -0.000 0.000 0.217 130 A C 0.499 178.077 177.584 -0.011 0.000 1.205 130 A CA -0.365 51.664 52.037 -0.014 0.000 0.875 130 A CB 0.612 19.604 19.000 -0.014 0.000 0.910 130 A HN 0.077 nan 8.150 nan 0.000 0.501 131 V N 2.371 122.278 119.914 -0.012 0.000 2.555 131 V HA 0.284 4.404 4.120 -0.000 0.000 0.286 131 V C 0.933 177.025 176.094 -0.005 0.000 1.044 131 V CA 0.016 62.311 62.300 -0.007 0.000 1.026 131 V CB 0.978 32.796 31.823 -0.008 0.000 0.981 131 V HN 0.547 nan 8.190 nan 0.000 0.480 132 S N 2.653 118.352 115.700 -0.002 0.000 2.565 132 S HA 0.135 4.605 4.470 -0.000 0.000 0.276 132 S C 0.739 175.340 174.600 0.002 0.000 1.326 132 S CA -0.592 57.608 58.200 -0.000 0.000 1.045 132 S CB 1.024 64.225 63.200 0.001 0.000 0.918 132 S HN 0.688 nan 8.310 nan 0.000 0.505 133 D N 1.516 121.917 120.400 0.003 0.000 2.116 133 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 133 D C 1.851 178.155 176.300 0.008 0.000 0.998 133 D CA 1.751 55.754 54.000 0.005 0.000 0.836 133 D CB -0.369 40.434 40.800 0.005 0.000 0.951 133 D HN 0.842 nan 8.370 nan 0.000 0.449 134 Q N 0.385 120.189 119.800 0.007 0.000 2.061 134 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 134 Q C 0.313 176.319 176.000 0.010 0.000 0.984 134 Q CA 1.041 56.849 55.803 0.008 0.000 0.846 134 Q CB 0.153 28.895 28.738 0.007 0.000 0.902 134 Q HN 0.190 nan 8.270 nan 0.000 0.421 138 E N 1.378 121.589 120.200 0.018 0.000 2.072 138 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 138 E C 2.196 178.810 176.600 0.023 0.000 0.982 138 E CA 1.381 57.792 56.400 0.019 0.000 0.803 138 E CB -0.118 29.592 29.700 0.016 0.000 0.755 138 E HN 0.628 nan 8.360 nan 0.000 0.453 139 A N 0.930 123.765 122.820 0.025 0.000 1.865 139 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 139 A C 2.346 179.951 177.584 0.035 0.000 1.191 139 A CA 1.863 53.919 52.037 0.031 0.000 0.623 139 A CB -0.767 18.252 19.000 0.032 0.000 0.826 139 A HN 0.160 nan 8.150 nan 0.000 0.444 140 S N -0.815 114.905 115.700 0.034 0.000 2.356 140 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 140 S C 2.234 176.854 174.600 0.033 0.000 1.032 140 S CA 1.414 59.636 58.200 0.036 0.000 1.005 140 S CB -0.440 62.781 63.200 0.035 0.000 0.867 140 S HN 0.802 nan 8.310 nan 0.000 0.449 141 A N 0.945 123.782 122.820 0.028 0.000 1.933 141 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 141 A C 2.299 179.899 177.584 0.025 0.000 1.175 141 A CA 1.775 53.827 52.037 0.025 0.000 0.628 141 A CB -0.990 18.022 19.000 0.020 0.000 0.814 141 A HN 0.588 nan 8.150 nan 0.000 0.444 142 A N -0.204 122.632 122.820 0.027 0.000 1.873 142 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 142 A C 2.143 179.748 177.584 0.034 0.000 1.186 142 A CA 1.355 53.409 52.037 0.029 0.000 0.616 142 A CB -0.568 18.450 19.000 0.029 0.000 0.823 142 A HN 0.454 nan 8.150 nan 0.000 0.442 143 L N -0.911 120.336 121.223 0.040 0.000 2.046 143 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 143 L C 2.764 179.658 176.870 0.041 0.000 1.077 143 L CA 1.708 56.577 54.840 0.048 0.000 0.747 143 L CB -0.494 41.599 42.059 0.058 0.000 0.896 143 L HN 0.484 nan 8.230 nan 0.000 0.432 144 R N 0.506 121.028 120.500 0.037 0.000 2.105 144 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 144 R C 2.241 178.556 176.300 0.026 0.000 1.135 144 R CA 1.571 57.690 56.100 0.032 0.000 0.967 144 R CB -0.496 29.821 30.300 0.029 0.000 0.861 144 R HN 0.363 nan 8.270 nan 0.000 0.442 145 G N 1.197 110.012 108.800 0.024 0.000 2.421 145 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 145 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 145 G C 1.498 176.409 174.900 0.018 0.000 1.171 145 G CA 0.979 46.090 45.100 0.019 0.000 0.775 145 G HN 0.287 nan 8.290 nan 0.000 0.543 146 I N 0.396 120.980 120.570 0.023 0.000 2.118 146 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 146 I C 2.795 178.921 176.117 0.016 0.000 1.070 146 I CA 0.889 62.202 61.300 0.021 0.000 1.327 146 I CB -0.300 37.718 38.000 0.031 0.000 1.034 146 I HN 0.143 nan 8.210 nan 0.000 0.405 147 L N 0.243 121.480 121.223 0.022 0.000 1.989 147 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 147 L C 2.555 179.432 176.870 0.013 0.000 1.071 147 L CA 1.635 56.486 54.840 0.019 0.000 0.749 147 L CB -0.653 41.422 42.059 0.028 0.000 0.890 147 L HN 0.243 nan 8.230 nan 0.000 0.431 148 E N -0.165 120.043 120.200 0.014 0.000 2.118 148 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 148 E C 1.306 177.909 176.600 0.005 0.000 0.992 148 E CA 1.057 57.463 56.400 0.010 0.000 0.804 148 E CB -0.006 29.701 29.700 0.011 0.000 0.741 148 E HN 0.541 nan 8.360 nan 0.000 0.458 151 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 151 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481