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 3e2j_1_D DATA FIRST_RESID 1 DATA SEQUENCE FWGWLNAVFN KVDHDRIRDV GPDRAASEWL LRCGAMVRYH GQQRWQKDYN DATA SEQUENCE HLPTGPLDKY KIQAIDATDS CIMSIGFDHM EGLQYVEKIR LCKCHYIEDG DATA SEQUENCE CLERLSQLEN LQKSMLEMEI ISCGNVTDKG IIALHHFRNL KYLFLSDLPG DATA SEQUENCE VKEKEKIVQA FKTSLPSLEL KLDLK 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.719 175.800 -0.135 0.000 0.967 1 F CA 0.000 57.687 58.000 -0.523 0.000 1.383 1 F CB 0.000 38.658 39.000 -0.570 0.000 1.145 2 W N 2.742 123.989 121.300 -0.089 0.000 1.102 2 W HA 0.307 4.966 4.660 -0.002 0.000 0.553 2 W C 0.898 177.111 176.519 -0.509 0.000 0.562 2 W CA 0.226 57.513 57.345 -0.096 0.000 2.732 2 W CB -0.942 28.533 29.460 0.025 0.000 0.620 2 W HN 0.951 nan 8.180 nan 0.000 0.168 3 G N -0.965 107.585 108.800 -0.417 0.000 3.912 3 G HA2 -0.095 3.863 3.960 -0.005 0.000 0.203 3 G HA3 -0.095 3.863 3.960 -0.005 0.000 0.203 3 G C 0.604 175.379 174.900 -0.209 0.000 1.112 3 G CA -0.040 44.733 45.100 -0.544 0.000 0.871 3 G HN 0.570 nan 8.290 nan 0.000 0.549 4 W N 1.688 122.833 121.300 -0.258 0.000 2.388 4 W HA 0.068 4.726 4.660 -0.004 0.000 0.294 4 W C 1.534 178.011 176.519 -0.069 0.000 1.212 4 W CA 0.843 58.116 57.345 -0.120 0.000 1.271 4 W CB -0.440 28.988 29.460 -0.053 0.000 1.126 4 W HN -0.049 nan 8.180 nan 0.000 0.535 5 L N 2.138 122.802 121.223 -0.932 0.000 2.103 5 L HA -0.316 4.021 4.340 -0.005 0.000 0.215 5 L C 1.959 178.630 176.870 -0.331 0.000 1.080 5 L CA 2.397 56.783 54.840 -0.757 0.000 0.764 5 L CB -2.370 39.218 42.059 -0.785 0.000 0.890 5 L HN 0.199 nan 8.230 nan 0.000 0.435 6 N N 0.446 118.955 118.700 -0.320 0.000 2.132 6 N HA -0.191 4.546 4.740 -0.005 0.000 0.191 6 N C 1.951 177.432 175.510 -0.048 0.000 1.015 6 N CA 1.779 54.709 53.050 -0.200 0.000 0.864 6 N CB -0.287 38.048 38.487 -0.254 0.000 1.006 6 N HN 0.435 nan 8.380 nan 0.000 0.430 7 A N 0.331 123.135 122.820 -0.026 0.000 1.845 7 A HA -0.104 4.213 4.320 -0.005 0.000 0.215 7 A C 2.445 180.085 177.584 0.093 0.000 1.195 7 A CA 1.555 53.620 52.037 0.047 0.000 0.616 7 A CB -1.030 18.021 19.000 0.086 0.000 0.832 7 A HN 0.085 nan 8.150 nan 0.000 0.443 8 V N -0.852 119.118 119.914 0.094 0.000 2.220 8 V HA -0.337 3.780 4.120 -0.005 0.000 0.250 8 V C 2.363 178.569 176.094 0.186 0.000 1.056 8 V CA 2.511 64.886 62.300 0.125 0.000 1.016 8 V CB -1.118 30.761 31.823 0.093 0.000 0.639 8 V HN 0.621 nan 8.190 nan 0.000 0.446 9 F N 0.179 120.104 119.950 -0.042 0.000 2.154 9 F HA -0.202 4.322 4.527 -0.005 0.000 0.301 9 F C 2.372 178.282 175.800 0.183 0.000 1.087 9 F CA 1.639 59.657 58.000 0.029 0.000 1.274 9 F CB -0.334 38.650 39.000 -0.028 0.000 1.009 9 F HN 0.227 nan 8.300 nan 0.000 0.485 10 N N 0.638 119.554 118.700 0.360 0.000 2.461 10 N HA -0.026 4.711 4.740 -0.005 0.000 0.188 10 N C 0.706 176.298 175.510 0.136 0.000 1.134 10 N CA 0.365 53.628 53.050 0.355 0.000 0.878 10 N CB -0.148 38.508 38.487 0.282 0.000 0.972 10 N HN 0.190 nan 8.380 nan 0.000 0.456 11 K N 1.103 121.568 120.400 0.109 0.000 2.485 11 K HA 0.148 4.466 4.320 -0.005 0.000 0.277 11 K C 0.104 176.690 176.600 -0.023 0.000 0.990 11 K CA 0.048 56.354 56.287 0.031 0.000 0.994 11 K CB 0.044 32.568 32.500 0.041 0.000 0.906 11 K HN -0.057 nan 8.250 nan 0.000 0.488 12 V N 3.495 123.303 119.914 -0.177 0.000 2.368 12 V HA 0.106 4.223 4.120 -0.005 0.000 0.266 12 V C 0.158 176.047 176.094 -0.341 0.000 1.045 12 V CA -0.670 61.341 62.300 -0.482 0.000 0.899 12 V CB 1.163 32.468 31.823 -0.863 0.000 1.006 12 V HN 0.943 nan 8.190 nan 0.000 0.470 13 D N 3.798 124.076 120.400 -0.203 0.000 2.517 13 D HA 0.079 4.716 4.640 -0.005 0.000 0.220 13 D C 1.316 177.550 176.300 -0.111 0.000 1.158 13 D CA -0.132 53.819 54.000 -0.081 0.000 0.992 13 D CB 0.206 41.010 40.800 0.007 0.000 1.058 13 D HN 0.569 nan 8.370 nan 0.000 0.516 14 H N 1.608 120.637 119.070 -0.068 0.000 2.422 14 H HA -0.133 4.420 4.556 -0.005 0.000 0.298 14 H C 0.843 176.154 175.328 -0.027 0.000 1.098 14 H CA 1.197 57.205 56.048 -0.066 0.000 1.315 14 H CB 0.382 30.103 29.762 -0.068 0.000 1.382 14 H HN 0.450 nan 8.280 nan 0.000 0.523 15 D N 0.184 120.642 120.400 0.097 0.000 2.084 15 D HA -0.127 4.510 4.640 -0.005 0.000 0.194 15 D C 2.407 178.734 176.300 0.046 0.000 0.990 15 D CA 0.795 54.831 54.000 0.060 0.000 0.826 15 D CB -0.026 40.801 40.800 0.046 0.000 0.971 15 D HN 0.036 nan 8.370 nan 0.000 0.453 16 R N 0.738 121.260 120.500 0.037 0.000 2.133 16 R HA -0.150 4.187 4.340 -0.005 0.000 0.245 16 R C 2.209 178.536 176.300 0.046 0.000 1.137 16 R CA 1.244 57.368 56.100 0.041 0.000 0.947 16 R CB -1.068 29.261 30.300 0.050 0.000 0.865 16 R HN 0.287 nan 8.270 nan 0.000 0.437 17 I N -0.268 120.323 120.570 0.034 0.000 2.053 17 I HA -0.397 3.770 4.170 -0.005 0.000 0.236 17 I C 2.791 178.937 176.117 0.049 0.000 1.038 17 I CA 2.467 63.793 61.300 0.043 0.000 1.304 17 I CB -0.676 37.337 38.000 0.022 0.000 1.023 17 I HN 0.371 nan 8.210 nan 0.000 0.395 18 R N 0.557 121.086 120.500 0.049 0.000 2.153 18 R HA -0.275 4.062 4.340 -0.005 0.000 0.252 18 R C 1.736 178.059 176.300 0.037 0.000 1.158 18 R CA 2.478 58.603 56.100 0.042 0.000 0.975 18 R CB -1.899 28.425 30.300 0.040 0.000 0.871 18 R HN 0.488 nan 8.270 nan 0.000 0.450 19 D N -0.402 120.021 120.400 0.038 0.000 2.097 19 D HA -0.068 4.569 4.640 -0.005 0.000 0.197 19 D C 1.679 178.001 176.300 0.036 0.000 0.984 19 D CA 2.426 56.447 54.000 0.034 0.000 0.826 19 D CB 0.137 40.957 40.800 0.032 0.000 0.973 19 D HN 0.538 nan 8.370 nan 0.000 0.460 20 V N -3.853 116.088 119.914 0.044 0.000 3.078 20 V HA 0.631 4.748 4.120 -0.005 0.000 0.344 20 V C 0.556 176.688 176.094 0.063 0.000 1.409 20 V CA 0.013 62.343 62.300 0.049 0.000 1.146 20 V CB 0.170 32.021 31.823 0.047 0.000 1.126 20 V HN 0.197 nan 8.190 nan 0.000 0.513 21 G N 2.125 110.963 108.800 0.063 0.000 2.757 21 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.686 21 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.686 21 G C -1.241 173.716 174.900 0.096 0.000 1.452 21 G CA -0.051 45.093 45.100 0.074 0.000 0.922 21 G HN 0.391 nan 8.290 nan 0.000 0.588 22 P HA -0.064 nan 4.420 nan 0.000 0.214 22 P C 1.189 178.590 177.300 0.168 0.000 1.162 22 P CA 1.899 65.073 63.100 0.122 0.000 0.879 22 P CB 0.038 31.796 31.700 0.096 0.000 0.786 23 D N -0.142 120.366 120.400 0.180 0.000 2.133 23 D HA -0.214 4.423 4.640 -0.005 0.000 0.192 23 D C 2.178 178.623 176.300 0.242 0.000 1.001 23 D CA 1.649 55.792 54.000 0.240 0.000 0.844 23 D CB -0.659 40.313 40.800 0.286 0.000 0.944 23 D HN 0.158 nan 8.370 nan 0.000 0.447 24 R N 0.705 121.317 120.500 0.187 0.000 2.115 24 R HA 0.089 4.427 4.340 -0.005 0.000 0.226 24 R C 1.816 178.198 176.300 0.137 0.000 1.100 24 R CA 1.409 57.600 56.100 0.151 0.000 0.980 24 R CB -0.386 29.970 30.300 0.093 0.000 0.875 24 R HN 0.130 nan 8.270 nan 0.000 0.445 25 A N 0.913 123.822 122.820 0.148 0.000 1.845 25 A HA -0.004 4.313 4.320 -0.005 0.000 0.215 25 A C 2.483 180.187 177.584 0.201 0.000 1.195 25 A CA 1.689 53.827 52.037 0.168 0.000 0.616 25 A CB -1.370 17.737 19.000 0.177 0.000 0.832 25 A HN 0.501 nan 8.150 nan 0.000 0.443 26 A N -0.263 122.707 122.820 0.249 0.000 1.917 26 A HA -0.167 4.150 4.320 -0.005 0.000 0.219 26 A C 2.422 180.141 177.584 0.225 0.000 1.182 26 A CA 2.437 54.628 52.037 0.258 0.000 0.633 26 A CB -1.084 18.104 19.000 0.313 0.000 0.819 26 A HN 0.516 nan 8.150 nan 0.000 0.448 27 S N -0.373 115.440 115.700 0.188 0.000 2.370 27 S HA -0.223 4.244 4.470 -0.005 0.000 0.226 27 S C 1.802 176.480 174.600 0.130 0.000 1.033 27 S CA 1.678 59.958 58.200 0.135 0.000 1.011 27 S CB -0.363 62.916 63.200 0.131 0.000 0.852 27 S HN 0.733 nan 8.310 nan 0.000 0.457 28 E N -0.051 120.237 120.200 0.147 0.000 2.085 28 E HA -0.200 4.148 4.350 -0.005 0.000 0.194 28 E C 1.693 178.466 176.600 0.289 0.000 0.994 28 E CA 1.264 57.804 56.400 0.232 0.000 0.801 28 E CB -0.181 29.638 29.700 0.199 0.000 0.743 28 E HN 0.685 nan 8.360 nan 0.000 0.453 29 W N 1.481 122.725 121.300 -0.093 0.000 2.315 29 W HA -0.243 4.415 4.660 -0.004 0.000 0.323 29 W C 1.651 178.151 176.519 -0.031 0.000 1.233 29 W CA 1.578 58.816 57.345 -0.178 0.000 1.267 29 W CB -0.793 28.293 29.460 -0.623 0.000 1.160 29 W HN 0.000 nan 8.180 nan 0.000 0.474 30 L N -0.120 120.948 121.223 -0.259 0.000 1.955 30 L HA -0.292 4.045 4.340 -0.005 0.000 0.213 30 L C 2.615 179.376 176.870 -0.181 0.000 1.072 30 L CA 1.619 56.201 54.840 -0.431 0.000 0.755 30 L CB -1.417 40.502 42.059 -0.233 0.000 0.888 30 L HN 0.039 nan 8.230 nan 0.000 0.432 31 L N 0.002 121.220 121.223 -0.008 0.000 1.971 31 L HA -0.254 4.084 4.340 -0.005 0.000 0.215 31 L C 2.704 179.607 176.870 0.055 0.000 1.072 31 L CA 2.162 57.043 54.840 0.069 0.000 0.758 31 L CB -1.022 41.151 42.059 0.190 0.000 0.889 31 L HN 0.339 nan 8.230 nan 0.000 0.433 32 R N -0.794 119.752 120.500 0.076 0.000 2.249 32 R HA -0.127 4.211 4.340 -0.005 0.000 0.230 32 R C 1.208 177.580 176.300 0.119 0.000 1.121 32 R CA 1.579 57.615 56.100 -0.106 0.000 0.997 32 R CB -1.073 28.989 30.300 -0.396 0.000 0.867 32 R HN 0.404 nan 8.270 nan 0.000 0.465 33 C N 1.212 120.515 119.300 0.004 0.000 2.525 33 C HA 0.454 4.911 4.460 -0.005 0.000 0.313 33 C C 1.292 176.221 174.990 -0.101 0.000 1.311 33 C CA -0.157 58.826 59.018 -0.058 0.000 1.725 33 C CB -0.612 27.006 27.740 -0.204 0.000 1.926 33 C HN 0.828 nan 8.230 nan 0.000 0.595 34 G N 1.091 109.850 108.800 -0.068 0.000 2.153 34 G HA2 -0.080 3.878 3.960 -0.005 0.000 0.252 34 G HA3 -0.080 3.878 3.960 -0.005 0.000 0.252 34 G C 0.213 175.056 174.900 -0.095 0.000 0.994 34 G CA 0.433 45.492 45.100 -0.068 0.000 0.698 34 G HN 0.921 nan 8.290 nan 0.000 0.521 35 A N -0.912 121.831 122.820 -0.129 0.000 2.242 35 A HA 0.950 5.267 4.320 -0.005 0.000 0.304 35 A C 0.247 177.777 177.584 -0.089 0.000 1.100 35 A CA -0.090 51.865 52.037 -0.136 0.000 0.860 35 A CB 0.783 19.671 19.000 -0.186 0.000 1.168 35 A HN 0.599 nan 8.150 nan 0.000 0.503 36 M N 0.202 119.754 119.600 -0.081 0.000 2.591 36 M HA 0.548 5.025 4.480 -0.005 0.000 0.306 36 M C -0.750 175.660 176.300 0.182 0.000 1.190 36 M CA -0.825 54.487 55.300 0.020 0.000 0.889 36 M CB 2.323 34.899 32.600 -0.041 0.000 1.728 36 M HN 0.715 nan 8.290 nan 0.000 0.458 37 V N -0.081 119.966 119.914 0.220 0.000 2.823 37 V HA 0.814 4.931 4.120 -0.005 0.000 0.312 37 V C -1.326 174.666 176.094 -0.170 0.000 1.072 37 V CA -0.745 61.614 62.300 0.099 0.000 0.937 37 V CB 2.151 33.918 31.823 -0.094 0.000 1.013 37 V HN 0.993 nan 8.190 nan 0.000 0.430 38 R N 2.976 123.197 120.500 -0.464 0.000 2.502 38 R HA 0.536 4.873 4.340 -0.005 0.000 0.300 38 R C -1.925 174.080 176.300 -0.492 0.000 0.984 38 R CA -0.618 55.010 56.100 -0.788 0.000 0.882 38 R CB 1.534 30.909 30.300 -1.542 0.000 1.180 38 R HN 0.834 nan 8.270 nan 0.000 0.444 39 Y N 3.942 124.135 120.300 -0.179 0.000 2.436 39 Y HA 0.150 4.697 4.550 -0.005 0.000 0.343 39 Y C 0.508 176.376 175.900 -0.055 0.000 1.008 39 Y CA -0.335 57.750 58.100 -0.025 0.000 1.241 39 Y CB 0.314 38.858 38.460 0.140 0.000 1.153 39 Y HN 0.388 nan 8.280 nan 0.000 0.521 40 H N 2.432 121.567 119.070 0.107 0.000 3.146 40 H HA -0.146 4.408 4.556 -0.005 0.000 0.269 40 H C 1.364 176.703 175.328 0.019 0.000 0.847 40 H CA 1.686 57.749 56.048 0.024 0.000 1.422 40 H CB 0.040 29.791 29.762 -0.019 0.000 1.274 40 H HN 1.075 nan 8.280 nan 0.000 0.534 41 G N 3.175 112.020 108.800 0.075 0.000 2.136 41 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.242 41 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.242 41 G C -0.074 174.842 174.900 0.027 0.000 0.989 41 G CA 0.285 45.405 45.100 0.033 0.000 0.682 41 G HN 0.674 nan 8.290 nan 0.000 0.522 42 Q N -2.097 117.706 119.800 0.004 0.000 2.340 42 Q HA 0.679 5.016 4.340 -0.005 0.000 0.276 42 Q C 0.740 176.677 176.000 -0.106 0.000 1.048 42 Q CA -0.130 55.664 55.803 -0.014 0.000 0.832 42 Q CB 1.318 30.088 28.738 0.054 0.000 1.373 42 Q HN 0.506 nan 8.270 nan 0.000 0.409 43 Q N 0.553 120.304 119.800 -0.083 0.000 2.033 43 Q HA 0.058 4.395 4.340 -0.005 0.000 0.196 43 Q C 1.297 177.208 176.000 -0.149 0.000 0.970 43 Q CA 1.774 57.511 55.803 -0.110 0.000 0.828 43 Q CB -0.750 27.964 28.738 -0.040 0.000 0.895 43 Q HN 0.710 nan 8.270 nan 0.000 0.440 44 R N -0.484 119.978 120.500 -0.063 0.000 2.538 44 R HA 0.204 4.541 4.340 -0.005 0.000 0.273 44 R C -0.430 175.816 176.300 -0.090 0.000 0.967 44 R CA 0.371 56.463 56.100 -0.013 0.000 1.101 44 R CB -1.103 29.211 30.300 0.025 0.000 0.908 44 R HN 0.671 nan 8.270 nan 0.000 0.411 45 W N 1.141 122.418 121.300 -0.038 0.000 2.376 45 W HA 0.283 4.940 4.660 -0.005 0.000 0.322 45 W C 0.265 176.742 176.519 -0.069 0.000 1.160 45 W CA -0.332 56.971 57.345 -0.071 0.000 1.218 45 W CB 1.503 30.925 29.460 -0.062 0.000 1.205 45 W HN 0.532 nan 8.180 nan 0.000 0.559 46 Q N 2.530 122.403 119.800 0.122 0.000 2.286 46 Q HA 0.209 4.547 4.340 -0.005 0.000 0.267 46 Q C 0.815 176.886 176.000 0.118 0.000 1.028 46 Q CA 0.294 56.134 55.803 0.062 0.000 0.901 46 Q CB 1.083 29.782 28.738 -0.065 0.000 1.183 46 Q HN 0.761 nan 8.270 nan 0.000 0.392 47 K N 2.019 122.482 120.400 0.105 0.000 2.544 47 K HA 0.072 4.389 4.320 -0.005 0.000 0.213 47 K C 0.015 176.669 176.600 0.090 0.000 1.392 47 K CA 0.317 56.653 56.287 0.082 0.000 0.980 47 K CB 0.670 33.211 32.500 0.068 0.000 1.177 47 K HN 0.582 nan 8.250 nan 0.000 0.570 48 D N -0.763 119.713 120.400 0.127 0.000 2.256 48 D HA 0.260 4.897 4.640 -0.005 0.000 0.240 48 D C 0.106 176.473 176.300 0.112 0.000 1.062 48 D CA -0.518 53.571 54.000 0.148 0.000 0.832 48 D CB 1.327 42.295 40.800 0.280 0.000 1.135 48 D HN 0.197 nan 8.370 nan 0.000 0.484 49 Y N 4.561 124.852 120.300 -0.016 0.000 2.114 49 Y HA -0.235 4.312 4.550 -0.005 0.000 0.282 49 Y C 1.543 177.386 175.900 -0.095 0.000 1.165 49 Y CA 1.702 59.778 58.100 -0.040 0.000 1.148 49 Y CB 0.053 38.492 38.460 -0.036 0.000 0.972 49 Y HN 0.417 nan 8.280 nan 0.000 0.504 50 N N -0.222 118.401 118.700 -0.127 0.000 2.575 50 N HA -0.071 4.667 4.740 -0.005 0.000 0.192 50 N C -0.101 175.037 175.510 -0.619 0.000 1.200 50 N CA 1.000 53.819 53.050 -0.385 0.000 0.897 50 N CB -0.407 37.840 38.487 -0.401 0.000 0.990 50 N HN 0.640 nan 8.380 nan 0.000 0.449 51 H N -1.514 117.523 119.070 -0.056 0.000 3.052 51 H HA 0.286 4.839 4.556 -0.004 0.000 0.257 51 H C -0.050 175.242 175.328 -0.060 0.000 1.193 51 H CA -0.470 55.553 56.048 -0.041 0.000 1.072 51 H CB 0.679 30.436 29.762 -0.009 0.000 1.685 51 H HN -0.037 nan 8.280 nan 0.000 0.630 52 L N 3.412 124.607 121.223 -0.047 0.000 2.506 52 L HA 0.075 4.412 4.340 -0.005 0.000 0.281 52 L C -1.526 175.305 176.870 -0.066 0.000 1.228 52 L CA -1.638 53.165 54.840 -0.061 0.000 0.850 52 L CB 0.176 42.154 42.059 -0.134 0.000 1.110 52 L HN 0.087 nan 8.230 nan 0.000 0.496 53 P HA -0.051 nan 4.420 nan 0.000 0.254 53 P C 0.476 177.718 177.300 -0.097 0.000 1.186 53 P CA 0.149 63.143 63.100 -0.177 0.000 0.868 53 P CB 0.301 31.637 31.700 -0.607 0.000 0.856 54 T N 0.005 114.537 114.554 -0.037 0.000 3.051 54 T HA 0.106 4.453 4.350 -0.005 0.000 0.255 54 T C 1.601 176.313 174.700 0.019 0.000 1.085 54 T CA 0.841 62.931 62.100 -0.015 0.000 1.109 54 T CB -0.215 68.642 68.868 -0.019 0.000 0.921 54 T HN 0.273 nan 8.240 nan 0.000 0.488 55 G N 2.597 111.423 108.800 0.042 0.000 2.535 55 G HA2 0.237 4.194 3.960 -0.005 0.000 0.210 55 G HA3 0.237 4.194 3.960 -0.005 0.000 0.210 55 G C -1.702 173.239 174.900 0.069 0.000 1.593 55 G CA -0.382 44.750 45.100 0.053 0.000 0.948 55 G HN 0.392 nan 8.290 nan 0.000 0.476 56 P HA 0.034 nan 4.420 nan 0.000 0.191 56 P C -0.446 176.893 177.300 0.065 0.000 0.942 56 P CA 0.208 63.340 63.100 0.054 0.000 1.312 56 P CB -0.585 31.137 31.700 0.037 0.000 1.452 57 L N 3.310 124.554 121.223 0.034 0.000 2.455 57 L HA 0.028 4.365 4.340 -0.005 0.000 0.272 57 L C 1.601 178.481 176.870 0.017 0.000 1.174 57 L CA 1.107 55.970 54.840 0.038 0.000 0.869 57 L CB -0.207 41.867 42.059 0.024 0.000 1.130 57 L HN 0.316 nan 8.230 nan 0.000 0.474 58 D N -0.126 120.299 120.400 0.042 0.000 2.653 58 D HA -0.259 4.378 4.640 -0.005 0.000 0.184 58 D C 1.685 177.978 176.300 -0.011 0.000 0.993 58 D CA 1.688 55.705 54.000 0.028 0.000 1.027 58 D CB -0.406 40.403 40.800 0.014 0.000 1.089 58 D HN 0.619 nan 8.370 nan 0.000 0.447 59 K N 0.225 120.575 120.400 -0.083 0.000 1.991 59 K HA -0.163 4.154 4.320 -0.005 0.000 0.212 59 K C 0.445 176.855 176.600 -0.317 0.000 1.049 59 K CA 1.041 57.168 56.287 -0.267 0.000 0.932 59 K CB -0.548 31.680 32.500 -0.453 0.000 0.717 59 K HN 0.356 nan 8.250 nan 0.000 0.441 60 Y N 2.428 122.595 120.300 -0.222 0.000 2.526 60 Y HA 0.040 4.587 4.550 -0.005 0.000 0.330 60 Y C 0.923 176.751 175.900 -0.119 0.000 1.156 60 Y CA -0.295 57.597 58.100 -0.347 0.000 1.419 60 Y CB 0.460 38.306 38.460 -1.024 0.000 1.250 60 Y HN -0.071 nan 8.280 nan 0.000 0.540 61 K N 3.207 123.712 120.400 0.175 0.000 2.168 61 K HA 0.540 4.857 4.320 -0.005 0.000 0.239 61 K C -0.619 176.372 176.600 0.652 0.000 0.999 61 K CA -0.861 55.659 56.287 0.389 0.000 0.900 61 K CB 1.725 34.392 32.500 0.279 0.000 1.111 61 K HN 0.622 nan 8.250 nan 0.000 0.452 62 I N 1.625 122.554 120.570 0.599 0.000 2.339 62 I HA 0.126 4.293 4.170 -0.005 0.000 0.290 62 I C 1.284 177.562 176.117 0.269 0.000 0.994 62 I CA 0.031 61.575 61.300 0.407 0.000 1.191 62 I CB 1.708 39.876 38.000 0.280 0.000 1.343 62 I HN 0.619 nan 8.210 nan 0.000 0.458 63 Q N 5.744 125.493 119.800 -0.085 0.000 2.471 63 Q HA 0.400 4.737 4.340 -0.005 0.000 0.241 63 Q C -0.061 175.827 176.000 -0.187 0.000 0.886 63 Q CA 0.110 55.682 55.803 -0.386 0.000 0.953 63 Q CB 0.987 29.091 28.738 -1.056 0.000 1.108 63 Q HN 0.737 nan 8.270 nan 0.000 0.575 64 A N 0.859 123.559 122.820 -0.200 0.000 2.422 64 A HA 0.662 4.979 4.320 -0.005 0.000 0.302 64 A C -1.324 176.332 177.584 0.121 0.000 1.041 64 A CA -0.711 51.292 52.037 -0.056 0.000 0.708 64 A CB 1.208 20.172 19.000 -0.061 0.000 1.257 64 A HN 0.339 nan 8.150 nan 0.000 0.414 65 I N 1.876 122.576 120.570 0.216 0.000 2.406 65 I HA 0.319 4.486 4.170 -0.005 0.000 0.290 65 I C -0.918 175.300 176.117 0.169 0.000 0.999 65 I CA -0.432 60.996 61.300 0.213 0.000 1.124 65 I CB 1.967 40.015 38.000 0.079 0.000 1.289 65 I HN 0.584 nan 8.210 nan 0.000 0.441 66 D N 6.300 126.725 120.400 0.041 0.000 2.414 66 D HA 0.503 5.140 4.640 -0.005 0.000 0.232 66 D C -0.807 175.397 176.300 -0.160 0.000 1.070 66 D CA -0.285 53.597 54.000 -0.196 0.000 0.839 66 D CB 1.963 42.387 40.800 -0.627 0.000 1.079 66 D HN 0.614 nan 8.370 nan 0.000 0.521 67 A N 3.492 126.241 122.820 -0.118 0.000 2.802 67 A HA 0.447 4.764 4.320 -0.005 0.000 0.344 67 A C -0.222 177.295 177.584 -0.112 0.000 1.215 67 A CA -0.587 51.380 52.037 -0.117 0.000 0.821 67 A CB 0.292 19.234 19.000 -0.096 0.000 1.099 67 A HN 0.350 nan 8.150 nan 0.000 0.479 68 T N 1.234 115.707 114.554 -0.134 0.000 2.758 68 T HA 0.472 4.819 4.350 -0.005 0.000 0.285 68 T C -0.467 174.161 174.700 -0.121 0.000 0.981 68 T CA -0.002 62.021 62.100 -0.129 0.000 0.965 68 T CB 0.781 69.564 68.868 -0.141 0.000 0.927 68 T HN 0.540 nan 8.240 nan 0.000 0.448 69 D N 1.012 121.336 120.400 -0.126 0.000 2.873 69 D HA -0.132 4.505 4.640 -0.005 0.000 0.228 69 D C -0.032 176.222 176.300 -0.078 0.000 1.122 69 D CA 0.871 54.803 54.000 -0.113 0.000 0.758 69 D CB -1.044 39.701 40.800 -0.093 0.000 1.094 69 D HN 0.511 nan 8.370 nan 0.000 0.434 70 S N -0.407 115.250 115.700 -0.072 0.000 2.549 70 S HA 0.535 5.003 4.470 -0.005 0.000 0.297 70 S C 1.178 175.792 174.600 0.024 0.000 1.115 70 S CA -0.208 57.959 58.200 -0.055 0.000 1.059 70 S CB 1.169 64.313 63.200 -0.093 0.000 1.046 70 S HN 0.404 nan 8.310 nan 0.000 0.506 71 C N 4.746 124.069 119.300 0.039 0.000 2.492 71 C HA 0.512 4.970 4.460 -0.005 0.000 0.317 71 C C 0.865 175.927 174.990 0.121 0.000 1.347 71 C CA -1.112 58.013 59.018 0.178 0.000 1.759 71 C CB -2.631 25.162 27.740 0.088 0.000 2.127 71 C HN 0.757 nan 8.230 nan 0.000 0.579 72 I N 0.712 121.311 120.570 0.049 0.000 2.813 72 I HA 0.438 4.605 4.170 -0.005 0.000 0.287 72 I C 0.040 176.295 176.117 0.229 0.000 1.196 72 I CA 0.493 61.842 61.300 0.082 0.000 1.421 72 I CB 0.334 38.291 38.000 -0.072 0.000 1.365 72 I HN 0.450 nan 8.210 nan 0.000 0.591 73 M N 2.929 122.685 119.600 0.259 0.000 2.779 73 M HA 0.414 4.891 4.480 -0.005 0.000 0.277 73 M C 0.885 176.956 176.300 -0.382 0.000 1.284 73 M CA -0.680 54.613 55.300 -0.012 0.000 0.801 73 M CB 1.602 34.148 32.600 -0.089 0.000 1.712 73 M HN 0.624 nan 8.290 nan 0.000 0.453 74 S N 1.374 116.744 115.700 -0.550 0.000 2.356 74 S HA -0.119 4.349 4.470 -0.005 0.000 0.223 74 S C 1.830 176.198 174.600 -0.387 0.000 1.032 74 S CA 1.516 59.206 58.200 -0.851 0.000 1.005 74 S CB -1.126 61.824 63.200 -0.416 0.000 0.867 74 S HN 0.832 nan 8.310 nan 0.000 0.449 75 I N 0.325 120.791 120.570 -0.174 0.000 2.908 75 I HA -0.014 4.153 4.170 -0.005 0.000 0.271 75 I C 1.656 177.743 176.117 -0.050 0.000 1.275 75 I CA 1.491 62.748 61.300 -0.071 0.000 1.446 75 I CB -1.008 36.969 38.000 -0.039 0.000 1.092 75 I HN 0.378 nan 8.210 nan 0.000 0.482 76 G N -0.291 108.505 108.800 -0.006 0.000 3.159 76 G HA2 0.201 4.158 3.960 -0.005 0.000 0.232 76 G HA3 0.201 4.158 3.960 -0.005 0.000 0.232 76 G C 1.113 175.895 174.900 -0.197 0.000 1.116 76 G CA -0.291 44.731 45.100 -0.130 0.000 0.767 76 G HN 0.463 nan 8.290 nan 0.000 0.547 77 F N 0.924 120.807 119.950 -0.111 0.000 2.546 77 F HA -0.037 4.488 4.527 -0.004 0.000 0.298 77 F C 1.837 177.571 175.800 -0.111 0.000 1.120 77 F CA 0.223 58.207 58.000 -0.025 0.000 1.456 77 F CB 0.340 39.408 39.000 0.113 0.000 1.088 77 F HN 0.161 nan 8.300 nan 0.000 0.572 78 D N -1.051 119.323 120.400 -0.044 0.000 2.264 78 D HA -0.164 4.473 4.640 -0.005 0.000 0.208 78 D C 1.424 177.602 176.300 -0.204 0.000 0.966 78 D CA 0.981 54.916 54.000 -0.109 0.000 0.864 78 D CB -0.333 40.392 40.800 -0.125 0.000 0.933 78 D HN 0.330 nan 8.370 nan 0.000 0.499 79 H N -0.494 118.380 119.070 -0.326 0.000 2.518 79 H HA -0.017 4.536 4.556 -0.004 0.000 0.292 79 H C 1.333 176.639 175.328 -0.037 0.000 1.068 79 H CA 0.673 56.582 56.048 -0.232 0.000 1.275 79 H CB 0.100 29.653 29.762 -0.349 0.000 1.375 79 H HN 0.090 nan 8.280 nan 0.000 0.563 80 M N 0.051 119.697 119.600 0.076 0.000 2.659 80 M HA -0.029 4.448 4.480 -0.005 0.000 0.243 80 M C 1.292 177.623 176.300 0.052 0.000 1.111 80 M CA 0.781 56.129 55.300 0.080 0.000 1.070 80 M CB -0.119 32.490 32.600 0.015 0.000 1.525 80 M HN 0.414 nan 8.290 nan 0.000 0.517 81 E N -0.112 120.107 120.200 0.031 0.000 2.170 81 E HA -0.004 4.343 4.350 -0.005 0.000 0.191 81 E C 1.858 178.469 176.600 0.019 0.000 0.981 81 E CA 0.888 57.302 56.400 0.023 0.000 0.830 81 E CB 0.087 29.799 29.700 0.021 0.000 0.775 81 E HN 0.538 nan 8.360 nan 0.000 0.470 82 G N 0.649 109.466 108.800 0.027 0.000 3.042 82 G HA2 0.091 4.048 3.960 -0.005 0.000 0.212 82 G HA3 0.091 4.048 3.960 -0.005 0.000 0.212 82 G C 0.589 175.492 174.900 0.006 0.000 1.166 82 G CA -0.263 44.849 45.100 0.020 0.000 0.767 82 G HN -0.004 nan 8.290 nan 0.000 0.546 83 L N 1.085 122.318 121.223 0.017 0.000 2.313 83 L HA 0.218 4.555 4.340 -0.005 0.000 0.282 83 L C 1.169 177.969 176.870 -0.116 0.000 1.092 83 L CA -0.469 54.375 54.840 0.007 0.000 0.831 83 L CB 1.589 43.697 42.059 0.082 0.000 1.159 83 L HN 0.113 nan 8.230 nan 0.000 0.442 84 Q N 2.710 122.305 119.800 -0.342 0.000 2.250 84 Q HA -0.011 4.326 4.340 -0.005 0.000 0.200 84 Q C -0.326 175.282 176.000 -0.653 0.000 0.941 84 Q CA 1.215 56.547 55.803 -0.785 0.000 0.872 84 Q CB 0.372 28.198 28.738 -1.520 0.000 0.965 84 Q HN 0.627 nan 8.270 nan 0.000 0.480 85 Y N -0.716 119.663 120.300 0.132 0.000 2.473 85 Y HA 0.375 4.923 4.550 -0.004 0.000 0.345 85 Y C -0.412 175.674 175.900 0.311 0.000 0.932 85 Y CA -0.611 57.608 58.100 0.198 0.000 1.124 85 Y CB 0.597 39.103 38.460 0.076 0.000 1.162 85 Y HN -0.331 nan 8.280 nan 0.000 0.629 86 V N 1.627 121.690 119.914 0.248 0.000 2.350 86 V HA 0.212 4.329 4.120 -0.005 0.000 0.276 86 V C 0.391 176.551 176.094 0.110 0.000 1.028 86 V CA -0.062 62.338 62.300 0.167 0.000 0.860 86 V CB 1.650 33.541 31.823 0.113 0.000 0.990 86 V HN 0.595 nan 8.190 nan 0.000 0.453 87 E N 3.517 123.762 120.200 0.075 0.000 2.431 87 E HA 0.267 4.614 4.350 -0.005 0.000 0.200 87 E C 0.713 177.316 176.600 0.005 0.000 0.995 87 E CA 0.278 56.703 56.400 0.043 0.000 0.915 87 E CB 0.505 30.232 29.700 0.045 0.000 0.930 87 E HN 0.594 nan 8.360 nan 0.000 0.496 88 K N 1.415 121.821 120.400 0.010 0.000 2.690 88 K HA 0.512 4.830 4.320 -0.005 0.000 0.243 88 K C -1.184 175.448 176.600 0.053 0.000 0.982 88 K CA -0.332 55.976 56.287 0.034 0.000 0.955 88 K CB 0.337 32.867 32.500 0.050 0.000 1.185 88 K HN 0.006 nan 8.250 nan 0.000 0.467 89 I N 2.367 122.950 120.570 0.021 0.000 2.447 89 I HA 0.518 4.686 4.170 -0.005 0.000 0.287 89 I C -0.021 176.107 176.117 0.019 0.000 1.023 89 I CA -1.078 60.232 61.300 0.017 0.000 1.083 89 I CB 2.146 40.130 38.000 -0.026 0.000 1.245 89 I HN 0.685 nan 8.210 nan 0.000 0.434 90 R N 7.858 128.373 120.500 0.025 0.000 2.494 90 R HA 0.718 5.055 4.340 -0.005 0.000 0.305 90 R C -2.072 174.215 176.300 -0.022 0.000 0.959 90 R CA -0.581 55.525 56.100 0.010 0.000 0.864 90 R CB 1.476 31.783 30.300 0.012 0.000 1.159 90 R HN 0.649 nan 8.270 nan 0.000 0.446 91 L N 4.983 126.190 121.223 -0.028 0.000 2.372 91 L HA 0.545 4.882 4.340 -0.005 0.000 0.274 91 L C -1.006 175.828 176.870 -0.061 0.000 0.988 91 L CA -0.999 53.822 54.840 -0.030 0.000 0.833 91 L CB 1.863 43.926 42.059 0.007 0.000 1.236 91 L HN 0.715 nan 8.230 nan 0.000 0.410 92 C N 4.301 123.552 119.300 -0.082 0.000 2.752 92 C HA 0.335 4.792 4.460 -0.005 0.000 0.360 92 C C -0.154 174.752 174.990 -0.139 0.000 1.081 92 C CA -0.828 58.125 59.018 -0.109 0.000 1.272 92 C CB 0.963 28.643 27.740 -0.101 0.000 1.754 92 C HN 0.948 nan 8.230 nan 0.000 0.483 93 K N 3.618 123.915 120.400 -0.172 0.000 3.689 93 K HA -0.193 4.124 4.320 -0.005 0.000 0.276 93 K C -0.520 175.902 176.600 -0.297 0.000 0.932 93 K CA 0.744 56.877 56.287 -0.256 0.000 0.758 93 K CB -1.694 30.672 32.500 -0.222 0.000 1.500 93 K HN 0.732 nan 8.250 nan 0.000 0.448 94 C N 1.570 120.716 119.300 -0.257 0.000 2.321 94 C HA 0.229 4.686 4.460 -0.005 0.000 0.323 94 C C 1.633 176.487 174.990 -0.227 0.000 1.191 94 C CA -0.989 57.913 59.018 -0.193 0.000 1.455 94 C CB 0.244 27.947 27.740 -0.062 0.000 2.083 94 C HN 0.559 nan 8.230 nan 0.000 0.442 95 H N 1.080 119.954 119.070 -0.327 0.000 2.456 95 H HA -0.076 4.477 4.556 -0.005 0.000 0.296 95 H C 0.697 175.749 175.328 -0.459 0.000 1.079 95 H CA 1.836 57.596 56.048 -0.480 0.000 1.322 95 H CB 0.345 29.634 29.762 -0.789 0.000 1.388 95 H HN 0.788 nan 8.280 nan 0.000 0.538 96 Y N -0.604 119.764 120.300 0.113 0.000 2.467 96 Y HA 0.164 4.711 4.550 -0.004 0.000 0.250 96 Y C 0.735 176.661 175.900 0.044 0.000 1.155 96 Y CA -0.654 57.484 58.100 0.065 0.000 1.249 96 Y CB 0.580 39.065 38.460 0.041 0.000 1.146 96 Y HN -0.079 nan 8.280 nan 0.000 0.524 97 I N 3.130 123.794 120.570 0.157 0.000 2.618 97 I HA 0.070 4.238 4.170 -0.005 0.000 0.284 97 I C 0.271 176.453 176.117 0.109 0.000 1.146 97 I CA -0.193 61.196 61.300 0.148 0.000 1.425 97 I CB -0.243 37.836 38.000 0.132 0.000 1.383 97 I HN 0.376 nan 8.210 nan 0.000 0.562 98 E N 3.956 124.226 120.200 0.118 0.000 2.281 98 E HA 0.280 4.627 4.350 -0.005 0.000 0.255 98 E C -0.014 176.646 176.600 0.100 0.000 1.229 98 E CA -0.584 55.871 56.400 0.092 0.000 0.908 98 E CB 0.052 29.795 29.700 0.072 0.000 1.670 98 E HN 0.219 nan 8.360 nan 0.000 0.480 99 D N 0.406 120.853 120.400 0.078 0.000 2.106 99 D HA -0.142 4.496 4.640 -0.005 0.000 0.191 99 D C 1.821 178.175 176.300 0.091 0.000 0.997 99 D CA 2.445 56.492 54.000 0.079 0.000 0.834 99 D CB -0.788 40.047 40.800 0.058 0.000 0.956 99 D HN 0.609 nan 8.370 nan 0.000 0.448 100 G N 0.840 109.686 108.800 0.076 0.000 2.574 100 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.220 100 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.220 100 G C 1.963 176.933 174.900 0.117 0.000 1.173 100 G CA 1.591 46.736 45.100 0.075 0.000 0.772 100 G HN 0.387 nan 8.290 nan 0.000 0.585 101 C N 0.181 119.565 119.300 0.140 0.000 2.422 101 C HA 0.114 4.572 4.460 -0.005 0.000 0.279 101 C C 2.895 178.105 174.990 0.367 0.000 1.305 101 C CA 0.489 59.684 59.018 0.295 0.000 1.757 101 C CB -1.233 26.717 27.740 0.350 0.000 1.962 101 C HN 0.420 nan 8.230 nan 0.000 0.499 102 L N 0.868 122.235 121.223 0.240 0.000 2.044 102 L HA -0.103 4.234 4.340 -0.005 0.000 0.205 102 L C 2.798 179.775 176.870 0.178 0.000 1.075 102 L CA 1.327 56.297 54.840 0.217 0.000 0.747 102 L CB -0.828 41.333 42.059 0.170 0.000 0.903 102 L HN 0.366 nan 8.230 nan 0.000 0.435 103 E N 0.338 120.617 120.200 0.131 0.000 2.103 103 E HA -0.378 3.969 4.350 -0.005 0.000 0.229 103 E C 2.042 178.707 176.600 0.107 0.000 1.061 103 E CA 1.953 58.411 56.400 0.097 0.000 0.916 103 E CB -0.607 29.143 29.700 0.083 0.000 0.806 103 E HN 0.260 nan 8.360 nan 0.000 0.489 104 R N 0.765 121.361 120.500 0.160 0.000 2.162 104 R HA -0.191 4.147 4.340 -0.005 0.000 0.245 104 R C 2.599 178.994 176.300 0.158 0.000 1.129 104 R CA 1.851 58.067 56.100 0.193 0.000 0.940 104 R CB -0.862 29.649 30.300 0.353 0.000 0.875 104 R HN 0.237 nan 8.270 nan 0.000 0.437 105 L N 0.062 121.401 121.223 0.193 0.000 2.217 105 L HA -0.066 4.271 4.340 -0.005 0.000 0.211 105 L C 2.169 179.105 176.870 0.110 0.000 1.107 105 L CA 1.394 56.323 54.840 0.148 0.000 0.783 105 L CB -0.358 41.798 42.059 0.161 0.000 0.919 105 L HN 0.357 nan 8.230 nan 0.000 0.442 106 S N -1.546 114.152 115.700 -0.003 0.000 2.603 106 S HA -0.067 4.401 4.470 -0.005 0.000 0.229 106 S C 1.536 175.934 174.600 -0.338 0.000 0.972 106 S CA 0.390 58.379 58.200 -0.352 0.000 0.935 106 S CB -0.008 63.103 63.200 -0.149 0.000 0.769 106 S HN 0.395 nan 8.310 nan 0.000 0.536 107 Q N 0.504 120.211 119.800 -0.156 0.000 2.171 107 Q HA 0.421 4.758 4.340 -0.005 0.000 0.218 107 Q C -0.455 175.491 176.000 -0.091 0.000 0.822 107 Q CA 0.058 55.779 55.803 -0.138 0.000 0.987 107 Q CB 0.713 29.404 28.738 -0.078 0.000 1.144 107 Q HN 0.570 nan 8.270 nan 0.000 0.494 108 L N 0.967 122.153 121.223 -0.062 0.000 2.255 108 L HA 0.295 4.632 4.340 -0.005 0.000 0.289 108 L C 1.289 178.153 176.870 -0.010 0.000 1.046 108 L CA -0.334 54.498 54.840 -0.013 0.000 0.816 108 L CB 1.032 43.111 42.059 0.034 0.000 1.197 108 L HN -0.021 nan 8.230 nan 0.000 0.427 109 E N 2.349 122.537 120.200 -0.020 0.000 2.048 109 E HA -0.285 4.062 4.350 -0.005 0.000 0.202 109 E C 1.761 178.379 176.600 0.030 0.000 1.021 109 E CA 2.208 58.605 56.400 -0.006 0.000 0.825 109 E CB 0.010 29.702 29.700 -0.012 0.000 0.756 109 E HN 0.849 nan 8.360 nan 0.000 0.454 110 N N 1.187 119.898 118.700 0.018 0.000 2.091 110 N HA -0.244 4.493 4.740 -0.005 0.000 0.193 110 N C 1.879 177.422 175.510 0.056 0.000 1.021 110 N CA 1.531 54.585 53.050 0.008 0.000 0.862 110 N CB -0.727 37.743 38.487 -0.027 0.000 1.018 110 N HN 0.234 nan 8.380 nan 0.000 0.429 111 L N 0.573 121.865 121.223 0.115 0.000 1.982 111 L HA -0.108 4.229 4.340 -0.005 0.000 0.206 111 L C 2.816 179.892 176.870 0.343 0.000 1.078 111 L CA 1.208 56.184 54.840 0.227 0.000 0.749 111 L CB -0.780 41.474 42.059 0.324 0.000 0.894 111 L HN 0.140 nan 8.230 nan 0.000 0.436 112 Q N 0.042 120.059 119.800 0.360 0.000 2.318 112 Q HA -0.333 4.004 4.340 -0.005 0.000 0.216 112 Q C 2.097 178.248 176.000 0.252 0.000 1.004 112 Q CA 1.945 57.920 55.803 0.288 0.000 0.932 112 Q CB -0.216 28.534 28.738 0.020 0.000 0.946 112 Q HN 0.484 nan 8.270 nan 0.000 0.419 113 K N -0.173 120.328 120.400 0.169 0.000 1.992 113 K HA -0.076 4.241 4.320 -0.005 0.000 0.210 113 K C 2.397 179.086 176.600 0.148 0.000 1.036 113 K CA 1.360 57.727 56.287 0.133 0.000 0.946 113 K CB -0.227 32.325 32.500 0.087 0.000 0.742 113 K HN 0.188 nan 8.250 nan 0.000 0.442 114 S N 0.949 116.732 115.700 0.139 0.000 2.400 114 S HA -0.100 4.367 4.470 -0.005 0.000 0.232 114 S C 1.122 175.792 174.600 0.117 0.000 1.025 114 S CA 0.711 58.996 58.200 0.142 0.000 0.993 114 S CB -0.241 63.051 63.200 0.154 0.000 0.808 114 S HN 0.111 nan 8.310 nan 0.000 0.478 115 M N 1.837 121.500 119.600 0.105 0.000 2.269 115 M HA 0.258 4.736 4.480 -0.005 0.000 0.350 115 M C 0.628 176.912 176.300 -0.026 0.000 1.429 115 M CA 0.145 55.426 55.300 -0.032 0.000 1.063 115 M CB 0.330 32.739 32.600 -0.318 0.000 1.841 115 M HN 0.344 nan 8.290 nan 0.000 0.455 116 L N 1.035 122.241 121.223 -0.028 0.000 2.663 116 L HA 0.299 4.636 4.340 -0.005 0.000 0.218 116 L C 0.240 177.136 176.870 0.043 0.000 1.043 116 L CA 0.225 55.077 54.840 0.021 0.000 0.876 116 L CB 0.322 42.406 42.059 0.041 0.000 1.263 116 L HN 0.574 nan 8.230 nan 0.000 0.486 117 E N 1.440 121.666 120.200 0.043 0.000 2.265 117 E HA 0.533 4.880 4.350 -0.005 0.000 0.262 117 E C -1.291 175.362 176.600 0.088 0.000 0.889 117 E CA -0.186 56.306 56.400 0.154 0.000 0.789 117 E CB 2.667 32.459 29.700 0.153 0.000 1.221 117 E HN 0.069 nan 8.360 nan 0.000 0.414 118 M N 2.321 121.956 119.600 0.058 0.000 2.322 118 M HA 0.423 4.901 4.480 -0.005 0.000 0.286 118 M C -2.029 174.251 176.300 -0.034 0.000 1.111 118 M CA -0.246 55.037 55.300 -0.029 0.000 0.941 118 M CB 2.032 34.542 32.600 -0.151 0.000 1.671 118 M HN 0.246 nan 8.290 nan 0.000 0.470 119 E N 4.877 125.081 120.200 0.007 0.000 2.317 119 E HA 0.737 5.085 4.350 -0.005 0.000 0.270 119 E C -1.409 175.150 176.600 -0.068 0.000 0.885 119 E CA -0.914 55.485 56.400 -0.000 0.000 0.760 119 E CB 2.904 32.687 29.700 0.139 0.000 1.227 119 E HN 0.732 nan 8.360 nan 0.000 0.434 120 I N 2.620 123.095 120.570 -0.158 0.000 2.497 120 I HA 0.350 4.518 4.170 -0.005 0.000 0.284 120 I C -0.974 174.995 176.117 -0.247 0.000 1.060 120 I CA -0.346 60.865 61.300 -0.149 0.000 1.071 120 I CB 1.292 39.234 38.000 -0.096 0.000 1.216 120 I HN 0.419 nan 8.210 nan 0.000 0.442 121 I N 5.256 125.699 120.570 -0.210 0.000 2.420 121 I HA 0.298 4.465 4.170 -0.005 0.000 0.282 121 I C -0.136 175.881 176.117 -0.166 0.000 1.019 121 I CA -0.403 60.753 61.300 -0.240 0.000 1.130 121 I CB 1.562 39.443 38.000 -0.198 0.000 1.262 121 I HN 0.664 nan 8.210 nan 0.000 0.454 122 S N 3.190 118.798 115.700 -0.153 0.000 3.886 122 S HA -0.149 4.319 4.470 -0.005 0.000 0.398 122 S C -0.213 174.310 174.600 -0.128 0.000 0.931 122 S CA -0.119 58.005 58.200 -0.127 0.000 1.217 122 S CB -1.491 61.632 63.200 -0.128 0.000 0.874 122 S HN 0.739 nan 8.310 nan 0.000 0.521 123 C N 1.754 120.993 119.300 -0.102 0.000 2.566 123 C HA 0.511 4.968 4.460 -0.005 0.000 0.300 123 C C 2.222 177.179 174.990 -0.055 0.000 1.147 123 C CA -0.465 58.502 59.018 -0.085 0.000 1.644 123 C CB -0.665 27.041 27.740 -0.056 0.000 1.691 123 C HN 0.956 nan 8.230 nan 0.000 0.440 124 G N 2.501 111.266 108.800 -0.059 0.000 2.773 124 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.224 124 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.224 124 G C 1.019 175.915 174.900 -0.006 0.000 1.078 124 G CA 1.558 46.642 45.100 -0.028 0.000 0.724 124 G HN 0.759 nan 8.290 nan 0.000 0.620 125 N N -1.420 117.281 118.700 0.002 0.000 2.184 125 N HA 0.240 4.977 4.740 -0.005 0.000 0.206 125 N C 0.222 175.748 175.510 0.027 0.000 1.151 125 N CA -0.331 52.731 53.050 0.021 0.000 0.878 125 N CB 1.116 39.624 38.487 0.036 0.000 1.014 125 N HN 0.139 nan 8.380 nan 0.000 0.512 126 V N 1.372 121.298 119.914 0.021 0.000 2.999 126 V HA 0.149 4.266 4.120 -0.005 0.000 0.307 126 V C 0.949 177.058 176.094 0.025 0.000 1.084 126 V CA 0.330 62.648 62.300 0.031 0.000 1.155 126 V CB 1.097 32.934 31.823 0.023 0.000 0.975 126 V HN 0.444 nan 8.190 nan 0.000 0.490 127 T N -0.438 114.137 114.554 0.034 0.000 2.693 127 T HA 0.368 4.716 4.350 -0.005 0.000 0.278 127 T C 0.563 175.285 174.700 0.037 0.000 0.994 127 T CA -0.274 61.843 62.100 0.029 0.000 1.033 127 T CB 1.082 69.966 68.868 0.027 0.000 1.342 127 T HN 0.441 nan 8.240 nan 0.000 0.538 128 D N 0.299 120.718 120.400 0.032 0.000 2.106 128 D HA -0.090 4.547 4.640 -0.005 0.000 0.191 128 D C 1.988 178.308 176.300 0.034 0.000 0.997 128 D CA 1.695 55.716 54.000 0.036 0.000 0.834 128 D CB -0.162 40.653 40.800 0.025 0.000 0.956 128 D HN 0.683 nan 8.370 nan 0.000 0.448 129 K N 0.279 120.695 120.400 0.027 0.000 2.052 129 K HA -0.216 4.101 4.320 -0.005 0.000 0.215 129 K C 2.192 178.813 176.600 0.035 0.000 1.053 129 K CA 2.007 58.309 56.287 0.025 0.000 0.934 129 K CB -0.567 31.949 32.500 0.027 0.000 0.717 129 K HN 0.221 nan 8.250 nan 0.000 0.450 130 G N 1.146 109.977 108.800 0.051 0.000 2.418 130 G HA2 -0.207 3.751 3.960 -0.005 0.000 0.217 130 G HA3 -0.207 3.751 3.960 -0.005 0.000 0.217 130 G C 1.447 176.402 174.900 0.090 0.000 1.158 130 G CA 0.751 45.894 45.100 0.072 0.000 0.771 130 G HN 0.218 nan 8.290 nan 0.000 0.545 131 I N 1.637 122.265 120.570 0.097 0.000 2.127 131 I HA -0.127 4.040 4.170 -0.005 0.000 0.241 131 I C 2.746 178.974 176.117 0.185 0.000 1.075 131 I CA 0.784 62.181 61.300 0.162 0.000 1.334 131 I CB -0.788 37.307 38.000 0.158 0.000 1.040 131 I HN 0.103 nan 8.210 nan 0.000 0.405 132 I N 0.919 121.512 120.570 0.037 0.000 2.315 132 I HA -0.153 4.014 4.170 -0.005 0.000 0.248 132 I C 2.566 178.598 176.117 -0.141 0.000 1.117 132 I CA 1.177 62.381 61.300 -0.160 0.000 1.404 132 I CB -1.858 36.065 38.000 -0.128 0.000 1.071 132 I HN 0.101 nan 8.210 nan 0.000 0.419 133 A N 0.666 123.431 122.820 -0.092 0.000 2.259 133 A HA -0.082 4.235 4.320 -0.005 0.000 0.212 133 A C 2.247 179.674 177.584 -0.261 0.000 1.178 133 A CA 0.810 52.705 52.037 -0.237 0.000 0.734 133 A CB -0.871 18.091 19.000 -0.064 0.000 0.774 133 A HN 0.446 nan 8.150 nan 0.000 0.481 134 L N -0.368 120.865 121.223 0.017 0.000 2.554 134 L HA -0.078 4.259 4.340 -0.005 0.000 0.226 134 L C 2.404 179.471 176.870 0.327 0.000 1.137 134 L CA 0.746 55.765 54.840 0.299 0.000 0.863 134 L CB -0.514 41.845 42.059 0.501 0.000 0.985 134 L HN 0.746 nan 8.230 nan 0.000 0.451 135 H N -1.797 117.291 119.070 0.029 0.000 2.491 135 H HA -0.134 4.419 4.556 -0.005 0.000 0.290 135 H C 1.114 176.430 175.328 -0.020 0.000 1.050 135 H CA 0.724 56.773 56.048 0.003 0.000 1.309 135 H CB -0.312 29.237 29.762 -0.355 0.000 1.392 135 H HN 0.416 nan 8.280 nan 0.000 0.554 136 H N 0.224 119.002 119.070 -0.486 0.000 2.570 136 H HA -0.033 4.520 4.556 -0.005 0.000 0.280 136 H C -0.230 174.954 175.328 -0.241 0.000 1.038 136 H CA 0.199 56.058 56.048 -0.315 0.000 1.186 136 H CB -0.623 28.855 29.762 -0.474 0.000 1.339 136 H HN 0.323 nan 8.280 nan 0.000 0.615 137 F N 1.681 121.723 119.950 0.152 0.000 2.611 137 F HA 0.181 4.705 4.527 -0.004 0.000 0.321 137 F C 1.740 177.630 175.800 0.150 0.000 1.208 137 F CA -0.703 57.381 58.000 0.140 0.000 1.249 137 F CB 0.091 39.167 39.000 0.127 0.000 1.514 137 F HN 0.124 nan 8.300 nan 0.000 0.561 138 R N -0.762 119.907 120.500 0.282 0.000 2.139 138 R HA -0.202 4.135 4.340 -0.005 0.000 0.243 138 R C 0.968 177.383 176.300 0.192 0.000 1.145 138 R CA 1.558 57.790 56.100 0.220 0.000 0.976 138 R CB -0.431 29.970 30.300 0.167 0.000 0.866 138 R HN 0.275 nan 8.270 nan 0.000 0.449 139 N N 0.956 119.774 118.700 0.198 0.000 2.501 139 N HA -0.006 4.731 4.740 -0.005 0.000 0.195 139 N C -0.317 175.276 175.510 0.140 0.000 1.213 139 N CA 0.022 53.165 53.050 0.155 0.000 0.864 139 N CB 0.079 38.654 38.487 0.146 0.000 0.999 139 N HN 0.103 nan 8.380 nan 0.000 0.454 140 L N 2.044 123.365 121.223 0.163 0.000 2.410 140 L HA 0.041 4.378 4.340 -0.005 0.000 0.273 140 L C 1.352 178.275 176.870 0.087 0.000 1.144 140 L CA 0.210 55.113 54.840 0.105 0.000 0.863 140 L CB 0.749 42.876 42.059 0.113 0.000 1.140 140 L HN -0.156 nan 8.230 nan 0.000 0.463 141 K N 4.832 125.281 120.400 0.081 0.000 2.007 141 K HA -0.058 4.259 4.320 -0.005 0.000 0.206 141 K C -0.235 176.445 176.600 0.134 0.000 1.047 141 K CA 1.303 57.649 56.287 0.099 0.000 0.937 141 K CB -0.195 32.359 32.500 0.090 0.000 0.718 141 K HN 0.633 nan 8.250 nan 0.000 0.438 142 Y N -0.149 120.126 120.300 -0.042 0.000 2.399 142 Y HA 0.411 4.958 4.550 -0.004 0.000 0.327 142 Y C -1.929 173.934 175.900 -0.060 0.000 1.111 142 Y CA -1.586 56.482 58.100 -0.053 0.000 1.047 142 Y CB 1.334 39.771 38.460 -0.039 0.000 1.259 142 Y HN -0.092 nan 8.280 nan 0.000 0.434 143 L N 8.436 129.226 121.223 -0.722 0.000 2.427 143 L HA 0.505 4.843 4.340 -0.005 0.000 0.264 143 L C -2.158 174.375 176.870 -0.561 0.000 0.989 143 L CA -0.601 53.883 54.840 -0.594 0.000 0.865 143 L CB 0.545 42.332 42.059 -0.452 0.000 1.209 143 L HN 0.569 nan 8.230 nan 0.000 0.430 144 F N 5.942 125.459 119.950 -0.721 0.000 2.412 144 F HA 0.699 5.223 4.527 -0.004 0.000 0.348 144 F C -1.045 174.625 175.800 -0.217 0.000 1.102 144 F CA -1.063 56.694 58.000 -0.406 0.000 1.196 144 F CB 0.807 39.670 39.000 -0.227 0.000 1.144 144 F HN 0.395 nan 8.300 nan 0.000 0.541 145 L N 5.154 126.179 121.223 -0.331 0.000 2.470 145 L HA 0.508 4.846 4.340 -0.005 0.000 0.268 145 L C -0.864 175.733 176.870 -0.454 0.000 0.964 145 L CA -0.685 53.924 54.840 -0.384 0.000 0.839 145 L CB 2.000 43.960 42.059 -0.165 0.000 1.276 145 L HN 0.650 nan 8.230 nan 0.000 0.403 146 S N 1.518 116.933 115.700 -0.474 0.000 2.582 146 S HA 0.383 4.850 4.470 -0.005 0.000 0.287 146 S C -0.988 173.464 174.600 -0.247 0.000 1.146 146 S CA -0.537 57.424 58.200 -0.398 0.000 0.941 146 S CB 1.413 64.191 63.200 -0.704 0.000 1.115 146 S HN 0.771 nan 8.310 nan 0.000 0.458 147 D N 2.317 122.633 120.400 -0.141 0.000 3.082 147 D HA -0.149 4.489 4.640 -0.005 0.000 0.234 147 D C -0.725 175.515 176.300 -0.100 0.000 1.159 147 D CA 1.112 55.053 54.000 -0.099 0.000 0.875 147 D CB -1.167 39.579 40.800 -0.090 0.000 0.946 147 D HN 0.642 nan 8.370 nan 0.000 0.411 148 L N 2.508 123.682 121.223 -0.082 0.000 2.784 148 L HA 0.277 4.615 4.340 -0.005 0.000 0.241 148 L C -1.175 175.672 176.870 -0.037 0.000 1.352 148 L CA -1.510 53.292 54.840 -0.065 0.000 0.911 148 L CB 0.941 42.959 42.059 -0.069 0.000 1.227 148 L HN 0.087 nan 8.230 nan 0.000 0.501 149 P HA -0.151 nan 4.420 nan 0.000 0.227 149 P C 1.416 178.710 177.300 -0.010 0.000 1.145 149 P CA 0.990 64.078 63.100 -0.019 0.000 0.769 149 P CB 0.259 31.949 31.700 -0.018 0.000 0.769 150 G N -0.386 108.409 108.800 -0.009 0.000 2.494 150 G HA2 -0.011 3.947 3.960 -0.005 0.000 0.216 150 G HA3 -0.011 3.947 3.960 -0.005 0.000 0.216 150 G C 0.458 175.361 174.900 0.005 0.000 1.140 150 G CA 0.008 45.108 45.100 0.001 0.000 0.801 150 G HN 0.195 nan 8.290 nan 0.000 0.536 151 V N 1.966 121.881 119.914 0.002 0.000 2.405 151 V HA 0.208 4.325 4.120 -0.005 0.000 0.264 151 V C 0.844 176.943 176.094 0.009 0.000 1.048 151 V CA -0.152 62.153 62.300 0.009 0.000 0.966 151 V CB 1.309 33.137 31.823 0.008 0.000 1.015 151 V HN 0.123 nan 8.190 nan 0.000 0.477 152 K N 3.038 123.445 120.400 0.012 0.000 2.276 152 K HA 0.137 4.454 4.320 -0.005 0.000 0.198 152 K C 0.712 177.320 176.600 0.012 0.000 1.052 152 K CA 0.532 56.825 56.287 0.010 0.000 0.984 152 K CB 0.578 33.083 32.500 0.009 0.000 0.836 152 K HN 0.783 nan 8.250 nan 0.000 0.490 153 E N 1.632 121.841 120.200 0.016 0.000 3.588 153 E HA 0.110 4.457 4.350 -0.005 0.000 0.213 153 E C 0.298 176.914 176.600 0.027 0.000 1.168 153 E CA -0.198 56.212 56.400 0.018 0.000 1.254 153 E CB 0.538 30.246 29.700 0.014 0.000 1.302 153 E HN 0.134 nan 8.360 nan 0.000 0.429 154 K N 0.692 121.109 120.400 0.028 0.000 2.113 154 K HA -0.260 4.057 4.320 -0.005 0.000 0.208 154 K C 1.168 177.796 176.600 0.047 0.000 1.047 154 K CA 1.531 57.841 56.287 0.039 0.000 0.928 154 K CB -0.058 32.459 32.500 0.028 0.000 0.716 154 K HN 0.007 nan 8.250 nan 0.000 0.446 155 E N 1.244 121.464 120.200 0.035 0.000 2.035 155 E HA -0.243 4.105 4.350 -0.005 0.000 0.204 155 E C 2.576 179.200 176.600 0.040 0.000 1.025 155 E CA 2.782 59.202 56.400 0.035 0.000 0.835 155 E CB -0.571 29.143 29.700 0.024 0.000 0.764 155 E HN 0.541 nan 8.360 nan 0.000 0.457 156 K N 0.927 121.344 120.400 0.029 0.000 2.127 156 K HA -0.183 4.134 4.320 -0.005 0.000 0.208 156 K C 2.068 178.686 176.600 0.031 0.000 1.047 156 K CA 1.907 58.206 56.287 0.020 0.000 0.927 156 K CB -1.293 31.211 32.500 0.008 0.000 0.716 156 K HN 0.219 nan 8.250 nan 0.000 0.450 157 I N 0.769 121.377 120.570 0.063 0.000 2.127 157 I HA -0.277 3.891 4.170 -0.005 0.000 0.241 157 I C 2.391 178.635 176.117 0.212 0.000 1.075 157 I CA 1.610 62.991 61.300 0.135 0.000 1.334 157 I CB -0.401 37.708 38.000 0.181 0.000 1.040 157 I HN 0.199 nan 8.210 nan 0.000 0.405 158 V N -0.189 119.816 119.914 0.153 0.000 2.407 158 V HA -0.263 3.854 4.120 -0.005 0.000 0.248 158 V C 2.452 178.621 176.094 0.124 0.000 1.055 158 V CA 1.509 63.897 62.300 0.147 0.000 1.049 158 V CB -0.851 31.023 31.823 0.084 0.000 0.662 158 V HN 0.399 nan 8.190 nan 0.000 0.455 159 Q N 0.584 120.427 119.800 0.073 0.000 2.002 159 Q HA -0.181 4.157 4.340 -0.005 0.000 0.204 159 Q C 2.477 178.488 176.000 0.018 0.000 0.988 159 Q CA 2.513 58.338 55.803 0.038 0.000 0.843 159 Q CB -1.058 27.688 28.738 0.013 0.000 0.908 159 Q HN 0.616 nan 8.270 nan 0.000 0.420 160 A N -0.277 122.529 122.820 -0.024 0.000 1.865 160 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 160 A C 2.030 179.541 177.584 -0.121 0.000 1.191 160 A CA 1.637 53.596 52.037 -0.132 0.000 0.623 160 A CB -0.978 17.880 19.000 -0.236 0.000 0.826 160 A HN 0.354 nan 8.150 nan 0.000 0.444 161 F N -0.038 119.909 119.950 -0.004 0.000 2.234 161 F HA -0.069 4.456 4.527 -0.005 0.000 0.299 161 F C 2.116 177.923 175.800 0.011 0.000 1.087 161 F CA 1.551 59.560 58.000 0.014 0.000 1.340 161 F CB -0.387 38.630 39.000 0.029 0.000 1.031 161 F HN 0.161 nan 8.300 nan 0.000 0.500 162 K N 0.464 120.979 120.400 0.191 0.000 2.001 162 K HA -0.258 4.059 4.320 -0.005 0.000 0.223 162 K C 2.361 179.007 176.600 0.077 0.000 1.055 162 K CA 2.762 59.114 56.287 0.108 0.000 0.965 162 K CB -0.931 31.610 32.500 0.067 0.000 0.730 162 K HN 0.351 nan 8.250 nan 0.000 0.449 163 T N -1.885 112.691 114.554 0.037 0.000 2.701 163 T HA -0.118 4.230 4.350 -0.005 0.000 0.263 163 T C 2.054 176.760 174.700 0.010 0.000 1.040 163 T CA 1.919 64.026 62.100 0.012 0.000 1.147 163 T CB -0.752 68.105 68.868 -0.018 0.000 0.865 163 T HN 0.333 nan 8.240 nan 0.000 0.426 164 S N 0.887 116.576 115.700 -0.019 0.000 2.406 164 S HA 0.220 4.688 4.470 -0.005 0.000 0.228 164 S C 0.931 175.575 174.600 0.073 0.000 1.020 164 S CA 0.223 58.402 58.200 -0.035 0.000 0.965 164 S CB -0.421 62.656 63.200 -0.205 0.000 0.798 164 S HN 0.511 nan 8.310 nan 0.000 0.488 165 L N 1.682 122.995 121.223 0.149 0.000 2.492 165 L HA 0.339 4.676 4.340 -0.005 0.000 0.259 165 L C -2.466 174.494 176.870 0.151 0.000 1.229 165 L CA -1.618 53.327 54.840 0.176 0.000 0.903 165 L CB 2.251 44.466 42.059 0.260 0.000 1.114 165 L HN 0.019 nan 8.230 nan 0.000 0.494 166 P HA -0.140 nan 4.420 nan 0.000 0.216 166 P C 1.296 178.639 177.300 0.072 0.000 1.153 166 P CA 0.985 64.133 63.100 0.080 0.000 0.848 166 P CB 0.287 32.022 31.700 0.059 0.000 0.787 167 S N -0.946 114.796 115.700 0.070 0.000 2.840 167 S HA 0.088 4.555 4.470 -0.005 0.000 0.235 167 S C 0.388 175.024 174.600 0.060 0.000 0.968 167 S CA -0.531 57.704 58.200 0.059 0.000 1.026 167 S CB -1.469 61.763 63.200 0.054 0.000 0.788 167 S HN -0.057 nan 8.310 nan 0.000 0.487 168 L N 2.432 123.690 121.223 0.059 0.000 2.278 168 L HA 0.424 4.761 4.340 -0.005 0.000 0.287 168 L C 0.179 177.062 176.870 0.022 0.000 1.072 168 L CA -0.178 54.684 54.840 0.036 0.000 0.819 168 L CB 0.756 42.814 42.059 -0.002 0.000 1.176 168 L HN 0.328 nan 8.230 nan 0.000 0.435 169 E N 5.066 125.303 120.200 0.061 0.000 2.161 169 E HA 0.056 4.404 4.350 -0.005 0.000 0.263 169 E C -0.837 175.784 176.600 0.035 0.000 1.185 169 E CA -0.213 56.244 56.400 0.095 0.000 0.938 169 E CB 0.383 30.189 29.700 0.176 0.000 1.023 169 E HN 0.663 nan 8.360 nan 0.000 0.433 170 L N 5.773 126.973 121.223 -0.039 0.000 2.603 170 L HA 0.329 4.666 4.340 -0.005 0.000 0.242 170 L C -0.446 176.373 176.870 -0.085 0.000 1.169 170 L CA -0.639 54.111 54.840 -0.150 0.000 1.029 170 L CB 0.255 42.203 42.059 -0.185 0.000 1.361 170 L HN 0.234 nan 8.230 nan 0.000 0.439 171 K N 2.183 122.545 120.400 -0.063 0.000 2.511 171 K HA 0.238 4.555 4.320 -0.005 0.000 0.280 171 K C -0.923 175.758 176.600 0.135 0.000 1.008 171 K CA 0.742 57.064 56.287 0.059 0.000 1.050 171 K CB 0.248 32.788 32.500 0.066 0.000 0.889 171 K HN 0.608 nan 8.250 nan 0.000 0.484 172 L N 2.678 123.979 121.223 0.130 0.000 2.341 172 L HA 0.401 4.738 4.340 -0.005 0.000 0.267 172 L C -0.347 176.605 176.870 0.137 0.000 1.009 172 L CA -0.643 54.260 54.840 0.105 0.000 0.819 172 L CB 1.987 44.073 42.059 0.045 0.000 1.323 172 L HN 0.684 nan 8.230 nan 0.000 0.425 173 D N 2.283 122.726 120.400 0.073 0.000 3.078 173 D HA 0.297 4.934 4.640 -0.005 0.000 0.363 173 D C -0.826 175.476 176.300 0.003 0.000 1.391 173 D CA -0.047 53.994 54.000 0.069 0.000 0.754 173 D CB 0.376 41.252 40.800 0.126 0.000 1.238 173 D HN 0.259 nan 8.370 nan 0.000 0.500 174 L N 0.765 121.989 121.223 0.002 0.000 2.343 174 L HA 0.424 4.761 4.340 -0.005 0.000 0.275 174 L C 0.990 177.860 176.870 -0.001 0.000 1.056 174 L CA -0.876 53.958 54.840 -0.011 0.000 0.804 174 L CB 1.662 43.715 42.059 -0.011 0.000 1.203 174 L HN -0.093 nan 8.230 nan 0.000 0.440 175 K N 0.000 120.397 120.400 -0.006 0.000 2.780 175 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 175 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 175 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543