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_A 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 0.000 176.222 175.800 0.704 0.000 0.967 1 F CA 0.000 58.273 58.000 0.455 0.000 1.383 1 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 2 W N 4.297 125.558 121.300 -0.064 0.000 7.811 2 W HA -0.127 4.537 4.660 0.006 0.000 0.410 2 W C 0.920 177.177 176.519 -0.437 0.000 1.536 2 W CA 0.569 57.831 57.345 -0.138 0.000 1.247 2 W CB -1.207 28.255 29.460 0.004 0.000 2.714 2 W HN 1.370 nan 8.180 nan 0.000 1.726 3 G N -2.127 106.633 108.800 -0.066 0.000 4.541 3 G HA2 -0.140 3.823 3.960 0.006 0.000 0.221 3 G HA3 -0.140 3.823 3.960 0.006 0.000 0.221 3 G C 0.211 175.024 174.900 -0.144 0.000 0.774 3 G CA -0.080 44.855 45.100 -0.274 0.000 1.044 3 G HN 0.503 nan 8.290 nan 0.000 0.768 4 W N 1.025 122.219 121.300 -0.176 0.000 2.341 4 W HA -0.046 4.618 4.660 0.007 0.000 0.283 4 W C 1.393 177.877 176.519 -0.060 0.000 1.215 4 W CA 1.113 58.420 57.345 -0.064 0.000 1.211 4 W CB -0.339 29.130 29.460 0.015 0.000 1.131 4 W HN 0.056 nan 8.180 nan 0.000 0.552 5 L N 2.108 122.791 121.223 -0.901 0.000 2.089 5 L HA -0.293 4.051 4.340 0.006 0.000 0.213 5 L C 2.116 178.714 176.870 -0.453 0.000 1.079 5 L CA 2.298 56.582 54.840 -0.925 0.000 0.758 5 L CB -2.157 39.312 42.059 -0.984 0.000 0.891 5 L HN 0.216 nan 8.230 nan 0.000 0.433 6 N N -0.058 118.428 118.700 -0.356 0.000 2.060 6 N HA -0.215 4.529 4.740 0.006 0.000 0.195 6 N C 1.866 177.331 175.510 -0.075 0.000 1.028 6 N CA 1.960 54.883 53.050 -0.211 0.000 0.861 6 N CB -0.217 38.127 38.487 -0.239 0.000 1.029 6 N HN 0.409 nan 8.380 nan 0.000 0.428 7 A N -0.086 122.699 122.820 -0.058 0.000 1.902 7 A HA -0.104 4.220 4.320 0.006 0.000 0.217 7 A C 2.415 180.036 177.584 0.062 0.000 1.181 7 A CA 1.468 53.515 52.037 0.016 0.000 0.623 7 A CB -0.859 18.176 19.000 0.058 0.000 0.818 7 A HN 0.137 nan 8.150 nan 0.000 0.443 8 V N -1.193 118.748 119.914 0.045 0.000 2.261 8 V HA -0.264 3.860 4.120 0.006 0.000 0.246 8 V C 2.325 178.536 176.094 0.194 0.000 1.047 8 V CA 2.154 64.517 62.300 0.105 0.000 1.015 8 V CB -0.976 30.882 31.823 0.058 0.000 0.642 8 V HN 0.625 nan 8.190 nan 0.000 0.446 9 F N 0.246 120.163 119.950 -0.055 0.000 2.216 9 F HA -0.127 4.405 4.527 0.007 0.000 0.300 9 F C 2.237 178.153 175.800 0.193 0.000 1.085 9 F CA 1.232 59.253 58.000 0.034 0.000 1.326 9 F CB -0.223 38.764 39.000 -0.021 0.000 1.027 9 F HN 0.216 nan 8.300 nan 0.000 0.497 10 N N 0.885 119.786 118.700 0.334 0.000 2.449 10 N HA -0.044 4.700 4.740 0.006 0.000 0.191 10 N C 0.420 175.996 175.510 0.110 0.000 1.161 10 N CA 0.133 53.367 53.050 0.306 0.000 0.863 10 N CB 0.000 38.614 38.487 0.211 0.000 0.980 10 N HN 0.187 nan 8.380 nan 0.000 0.458 11 K N 0.829 121.286 120.400 0.095 0.000 2.258 11 K HA 0.160 4.483 4.320 0.006 0.000 0.264 11 K C -0.514 176.040 176.600 -0.077 0.000 1.007 11 K CA -0.110 56.175 56.287 -0.004 0.000 0.941 11 K CB 0.892 33.404 32.500 0.020 0.000 0.966 11 K HN -0.312 nan 8.250 nan 0.000 0.480 12 V N 3.853 123.605 119.914 -0.270 0.000 2.370 12 V HA 0.139 4.262 4.120 0.006 0.000 0.279 12 V C -0.517 175.302 176.094 -0.458 0.000 1.029 12 V CA -0.561 61.393 62.300 -0.576 0.000 0.870 12 V CB 1.171 32.456 31.823 -0.897 0.000 0.984 12 V HN 0.871 nan 8.190 nan 0.000 0.451 13 D N 2.851 123.087 120.400 -0.275 0.000 2.781 13 D HA 0.167 4.810 4.640 0.006 0.000 0.254 13 D C 1.443 177.691 176.300 -0.087 0.000 1.213 13 D CA -0.228 53.705 54.000 -0.112 0.000 0.994 13 D CB 0.027 40.834 40.800 0.011 0.000 1.019 13 D HN 0.564 nan 8.370 nan 0.000 0.514 14 H N 0.366 119.409 119.070 -0.045 0.000 2.437 14 H HA -0.169 4.390 4.556 0.006 0.000 0.296 14 H C 1.032 176.357 175.328 -0.004 0.000 1.121 14 H CA 1.264 57.290 56.048 -0.035 0.000 1.255 14 H CB 0.351 30.088 29.762 -0.042 0.000 1.366 14 H HN 0.459 nan 8.280 nan 0.000 0.512 15 D N 0.419 120.889 120.400 0.118 0.000 2.077 15 D HA -0.124 4.519 4.640 0.006 0.000 0.193 15 D C 2.395 178.733 176.300 0.063 0.000 0.989 15 D CA 0.825 54.871 54.000 0.077 0.000 0.831 15 D CB -0.182 40.653 40.800 0.059 0.000 0.979 15 D HN 0.120 nan 8.370 nan 0.000 0.449 16 R N 1.048 121.582 120.500 0.057 0.000 2.159 16 R HA -0.187 4.156 4.340 0.006 0.000 0.249 16 R C 2.335 178.676 176.300 0.067 0.000 1.136 16 R CA 1.251 57.387 56.100 0.060 0.000 0.951 16 R CB -1.091 29.250 30.300 0.068 0.000 0.876 16 R HN 0.273 nan 8.270 nan 0.000 0.440 17 I N -0.595 120.018 120.570 0.072 0.000 2.039 17 I HA -0.379 3.795 4.170 0.006 0.000 0.233 17 I C 2.806 178.965 176.117 0.070 0.000 1.040 17 I CA 2.396 63.744 61.300 0.080 0.000 1.308 17 I CB -0.716 37.331 38.000 0.079 0.000 1.035 17 I HN 0.404 nan 8.210 nan 0.000 0.392 18 R N 0.939 121.480 120.500 0.069 0.000 2.153 18 R HA -0.266 4.077 4.340 0.006 0.000 0.252 18 R C 1.684 178.012 176.300 0.046 0.000 1.158 18 R CA 2.416 58.549 56.100 0.054 0.000 0.975 18 R CB -2.071 28.258 30.300 0.048 0.000 0.871 18 R HN 0.576 nan 8.270 nan 0.000 0.450 19 D N 0.238 120.666 120.400 0.046 0.000 2.119 19 D HA -0.131 4.512 4.640 0.006 0.000 0.199 19 D C 1.963 178.286 176.300 0.040 0.000 0.987 19 D CA 2.565 56.588 54.000 0.039 0.000 0.858 19 D CB -0.728 40.094 40.800 0.037 0.000 1.008 19 D HN 0.539 nan 8.370 nan 0.000 0.450 20 V N -2.810 117.131 119.914 0.045 0.000 3.596 20 V HA 0.499 4.623 4.120 0.006 0.000 0.289 20 V C 0.828 176.955 176.094 0.054 0.000 1.336 20 V CA 0.317 62.644 62.300 0.044 0.000 1.137 20 V CB -0.466 31.380 31.823 0.039 0.000 0.966 20 V HN 0.395 nan 8.190 nan 0.000 0.428 21 G N 1.340 110.177 108.800 0.061 0.000 2.728 21 G HA2 -0.134 3.830 3.960 0.006 0.000 0.686 21 G HA3 -0.134 3.830 3.960 0.006 0.000 0.686 21 G C -1.188 173.765 174.900 0.089 0.000 1.337 21 G CA -0.209 44.933 45.100 0.070 0.000 0.861 21 G HN 0.346 nan 8.290 nan 0.000 0.597 22 P HA -0.166 nan 4.420 nan 0.000 0.215 22 P C 1.151 178.538 177.300 0.145 0.000 1.163 22 P CA 2.142 65.312 63.100 0.116 0.000 0.894 22 P CB -0.001 31.756 31.700 0.096 0.000 0.791 23 D N -0.760 119.727 120.400 0.146 0.000 2.097 23 D HA -0.166 4.478 4.640 0.006 0.000 0.195 23 D C 2.226 178.640 176.300 0.188 0.000 0.989 23 D CA 1.213 55.325 54.000 0.186 0.000 0.827 23 D CB -0.626 40.303 40.800 0.216 0.000 0.966 23 D HN 0.113 nan 8.370 nan 0.000 0.456 24 R N 0.899 121.481 120.500 0.137 0.000 2.091 24 R HA -0.076 4.268 4.340 0.006 0.000 0.238 24 R C 1.906 178.265 176.300 0.098 0.000 1.136 24 R CA 1.674 57.834 56.100 0.100 0.000 0.959 24 R CB -0.412 29.920 30.300 0.054 0.000 0.856 24 R HN 0.144 nan 8.270 nan 0.000 0.437 25 A N -0.020 122.875 122.820 0.124 0.000 1.969 25 A HA 0.067 4.391 4.320 0.006 0.000 0.218 25 A C 2.247 179.924 177.584 0.155 0.000 1.169 25 A CA 1.404 53.530 52.037 0.149 0.000 0.635 25 A CB -0.634 18.479 19.000 0.188 0.000 0.810 25 A HN 0.525 nan 8.150 nan 0.000 0.445 26 A N -0.818 122.117 122.820 0.191 0.000 2.132 26 A HA 0.168 4.491 4.320 0.006 0.000 0.213 26 A C 2.209 179.900 177.584 0.178 0.000 1.154 26 A CA 1.345 53.529 52.037 0.244 0.000 0.753 26 A CB -0.336 18.853 19.000 0.314 0.000 0.826 26 A HN 0.416 nan 8.150 nan 0.000 0.469 27 S N 0.096 115.863 115.700 0.112 0.000 2.414 27 S HA -0.077 4.397 4.470 0.006 0.000 0.227 27 S C 1.670 176.260 174.600 -0.016 0.000 1.022 27 S CA 1.165 59.387 58.200 0.037 0.000 0.958 27 S CB -0.121 63.128 63.200 0.081 0.000 0.797 27 S HN 0.706 nan 8.310 nan 0.000 0.493 28 E N 0.469 120.667 120.200 -0.003 0.000 2.047 28 E HA -0.148 4.206 4.350 0.006 0.000 0.191 28 E C 1.726 178.430 176.600 0.174 0.000 0.987 28 E CA 1.095 57.507 56.400 0.020 0.000 0.799 28 E CB -0.180 29.537 29.700 0.029 0.000 0.752 28 E HN 0.678 nan 8.360 nan 0.000 0.449 29 W N 1.807 123.020 121.300 -0.145 0.000 2.333 29 W HA -0.222 4.441 4.660 0.005 0.000 0.316 29 W C 1.567 178.050 176.519 -0.059 0.000 1.215 29 W CA 1.456 58.658 57.345 -0.238 0.000 1.278 29 W CB -0.620 28.311 29.460 -0.881 0.000 1.154 29 W HN -0.038 nan 8.180 nan 0.000 0.486 30 L N 0.176 121.126 121.223 -0.455 0.000 1.955 30 L HA -0.266 4.077 4.340 0.006 0.000 0.213 30 L C 2.644 179.357 176.870 -0.262 0.000 1.072 30 L CA 1.628 56.105 54.840 -0.605 0.000 0.755 30 L CB -1.407 40.411 42.059 -0.402 0.000 0.888 30 L HN 0.014 nan 8.230 nan 0.000 0.432 31 L N -0.121 121.057 121.223 -0.075 0.000 2.127 31 L HA -0.203 4.141 4.340 0.006 0.000 0.211 31 L C 2.710 179.664 176.870 0.140 0.000 1.089 31 L CA 1.711 56.582 54.840 0.050 0.000 0.757 31 L CB -0.661 41.463 42.059 0.108 0.000 0.899 31 L HN 0.316 nan 8.230 nan 0.000 0.434 32 R N -1.630 118.981 120.500 0.185 0.000 2.235 32 R HA -0.048 4.296 4.340 0.006 0.000 0.213 32 R C 1.333 177.709 176.300 0.126 0.000 1.059 32 R CA 1.273 57.395 56.100 0.038 0.000 0.997 32 R CB -0.894 29.290 30.300 -0.194 0.000 0.884 32 R HN 0.289 nan 8.270 nan 0.000 0.462 33 C N 1.413 120.716 119.300 0.005 0.000 2.525 33 C HA 0.453 4.917 4.460 0.006 0.000 0.313 33 C C 1.244 176.200 174.990 -0.057 0.000 1.311 33 C CA -0.042 58.971 59.018 -0.007 0.000 1.725 33 C CB -0.565 27.097 27.740 -0.129 0.000 1.926 33 C HN 0.850 nan 8.230 nan 0.000 0.595 34 G N 1.092 109.867 108.800 -0.041 0.000 2.153 34 G HA2 -0.077 3.886 3.960 0.006 0.000 0.252 34 G HA3 -0.077 3.886 3.960 0.006 0.000 0.252 34 G C 0.206 175.052 174.900 -0.089 0.000 0.994 34 G CA 0.400 45.469 45.100 -0.052 0.000 0.698 34 G HN 0.896 nan 8.290 nan 0.000 0.521 35 A N -0.978 121.766 122.820 -0.126 0.000 2.246 35 A HA 0.950 5.274 4.320 0.006 0.000 0.291 35 A C 0.309 177.831 177.584 -0.103 0.000 1.103 35 A CA 0.064 52.017 52.037 -0.140 0.000 0.844 35 A CB 0.779 19.657 19.000 -0.203 0.000 1.136 35 A HN 0.602 nan 8.150 nan 0.000 0.500 36 M N -0.345 119.203 119.600 -0.087 0.000 2.690 36 M HA 0.586 5.069 4.480 0.006 0.000 0.302 36 M C -0.676 175.694 176.300 0.117 0.000 1.234 36 M CA -0.765 54.536 55.300 0.003 0.000 0.853 36 M CB 2.401 34.975 32.600 -0.042 0.000 1.748 36 M HN 0.756 nan 8.290 nan 0.000 0.469 37 V N -0.698 119.308 119.914 0.154 0.000 3.160 37 V HA 0.883 5.006 4.120 0.006 0.000 0.310 37 V C -1.464 174.508 176.094 -0.203 0.000 1.181 37 V CA -0.906 61.401 62.300 0.012 0.000 1.047 37 V CB 2.225 33.897 31.823 -0.252 0.000 1.068 37 V HN 0.966 nan 8.190 nan 0.000 0.441 38 R N 0.873 121.054 120.500 -0.531 0.000 2.533 38 R HA 0.601 4.944 4.340 0.006 0.000 0.288 38 R C -2.127 173.852 176.300 -0.535 0.000 1.039 38 R CA -0.469 55.180 56.100 -0.751 0.000 0.909 38 R CB 1.564 31.086 30.300 -1.297 0.000 1.195 38 R HN 0.804 nan 8.270 nan 0.000 0.438 39 Y N 2.261 122.437 120.300 -0.207 0.000 2.301 39 Y HA 0.255 4.809 4.550 0.006 0.000 0.325 39 Y C 0.648 176.479 175.900 -0.114 0.000 1.203 39 Y CA -0.362 57.670 58.100 -0.114 0.000 1.255 39 Y CB 0.725 39.227 38.460 0.070 0.000 1.232 39 Y HN 0.426 nan 8.280 nan 0.000 0.501 40 H N 1.537 120.679 119.070 0.120 0.000 3.125 40 H HA 0.175 4.734 4.556 0.005 0.000 0.310 40 H C 1.180 176.506 175.328 -0.002 0.000 0.980 40 H CA 1.253 57.301 56.048 -0.000 0.000 1.422 40 H CB 0.238 29.963 29.762 -0.061 0.000 1.432 40 H HN 0.939 nan 8.280 nan 0.000 0.577 41 G N 3.051 111.908 108.800 0.096 0.000 2.284 41 G HA2 -0.153 3.810 3.960 0.006 0.000 0.201 41 G HA3 -0.153 3.810 3.960 0.006 0.000 0.201 41 G C 0.066 174.974 174.900 0.014 0.000 0.998 41 G CA -0.220 44.900 45.100 0.032 0.000 0.651 41 G HN 0.571 nan 8.290 nan 0.000 0.489 42 Q N -1.129 118.673 119.800 0.005 0.000 2.445 42 Q HA 0.755 5.099 4.340 0.006 0.000 0.281 42 Q C 0.744 176.679 176.000 -0.109 0.000 1.101 42 Q CA -0.224 55.563 55.803 -0.025 0.000 0.833 42 Q CB 1.342 30.096 28.738 0.026 0.000 1.416 42 Q HN 0.506 nan 8.270 nan 0.000 0.451 43 Q N -0.264 119.476 119.800 -0.099 0.000 2.471 43 Q HA 0.194 4.538 4.340 0.006 0.000 0.241 43 Q C 1.192 177.104 176.000 -0.146 0.000 0.886 43 Q CA 0.908 56.639 55.803 -0.121 0.000 0.953 43 Q CB -0.290 28.419 28.738 -0.049 0.000 1.108 43 Q HN 0.672 nan 8.270 nan 0.000 0.575 44 R N -0.103 120.351 120.500 -0.077 0.000 2.566 44 R HA 0.241 4.585 4.340 0.006 0.000 0.273 44 R C -0.494 175.729 176.300 -0.128 0.000 0.981 44 R CA 0.235 56.317 56.100 -0.031 0.000 1.091 44 R CB -1.199 29.102 30.300 0.002 0.000 0.924 44 R HN 0.647 nan 8.270 nan 0.000 0.411 45 W N 1.571 122.840 121.300 -0.052 0.000 2.351 45 W HA 0.263 4.927 4.660 0.006 0.000 0.311 45 W C 0.258 176.724 176.519 -0.087 0.000 1.168 45 W CA -0.386 56.908 57.345 -0.085 0.000 1.200 45 W CB 1.452 30.869 29.460 -0.073 0.000 1.221 45 W HN 0.541 nan 8.180 nan 0.000 0.519 46 Q N 2.985 122.840 119.800 0.091 0.000 2.262 46 Q HA 0.142 4.485 4.340 0.006 0.000 0.272 46 Q C 0.879 176.931 176.000 0.088 0.000 1.076 46 Q CA 0.407 56.229 55.803 0.033 0.000 0.905 46 Q CB 0.794 29.468 28.738 -0.107 0.000 1.182 46 Q HN 0.790 nan 8.270 nan 0.000 0.390 47 K N 2.236 122.685 120.400 0.081 0.000 2.511 47 K HA 0.027 4.351 4.320 0.006 0.000 0.206 47 K C 0.216 176.849 176.600 0.055 0.000 1.333 47 K CA 0.366 56.684 56.287 0.051 0.000 0.957 47 K CB 0.485 33.005 32.500 0.032 0.000 1.172 47 K HN 0.576 nan 8.250 nan 0.000 0.547 48 D N -0.175 120.274 120.400 0.081 0.000 2.347 48 D HA 0.143 4.786 4.640 0.006 0.000 0.235 48 D C 0.387 176.748 176.300 0.103 0.000 1.149 48 D CA -0.483 53.568 54.000 0.086 0.000 0.850 48 D CB 0.681 41.531 40.800 0.083 0.000 1.061 48 D HN 0.330 nan 8.370 nan 0.000 0.487 49 Y N 5.010 125.301 120.300 -0.015 0.000 2.193 49 Y HA -0.238 4.317 4.550 0.008 0.000 0.285 49 Y C 1.608 177.497 175.900 -0.018 0.000 1.166 49 Y CA 1.594 59.682 58.100 -0.019 0.000 1.181 49 Y CB 0.182 38.623 38.460 -0.031 0.000 0.976 49 Y HN 0.441 nan 8.280 nan 0.000 0.520 50 N N -0.968 117.827 118.700 0.159 0.000 2.515 50 N HA -0.101 4.643 4.740 0.006 0.000 0.185 50 N C 0.531 176.034 175.510 -0.011 0.000 1.109 50 N CA 0.938 54.023 53.050 0.058 0.000 0.903 50 N CB -0.265 38.217 38.487 -0.009 0.000 0.969 50 N HN 0.632 nan 8.380 nan 0.000 0.450 51 H N -0.462 118.598 119.070 -0.017 0.000 2.652 51 H HA 0.269 4.828 4.556 0.005 0.000 0.274 51 H C 0.208 175.494 175.328 -0.071 0.000 1.021 51 H CA -0.455 55.575 56.048 -0.030 0.000 1.187 51 H CB 0.628 30.384 29.762 -0.010 0.000 1.505 51 H HN -0.026 nan 8.280 nan 0.000 0.530 52 L N 3.706 124.926 121.223 -0.005 0.000 2.559 52 L HA 0.001 4.345 4.340 0.006 0.000 0.282 52 L C -1.767 175.042 176.870 -0.103 0.000 1.232 52 L CA -1.557 53.228 54.840 -0.091 0.000 0.885 52 L CB 0.112 42.050 42.059 -0.201 0.000 1.131 52 L HN 0.069 nan 8.230 nan 0.000 0.498 53 P HA -0.051 nan 4.420 nan 0.000 0.258 53 P C 0.304 177.505 177.300 -0.165 0.000 1.172 53 P CA 0.243 63.198 63.100 -0.242 0.000 0.762 53 P CB 0.421 31.699 31.700 -0.702 0.000 0.764 54 T N -0.685 113.828 114.554 -0.068 0.000 3.058 54 T HA 0.322 4.676 4.350 0.006 0.000 0.278 54 T C 1.133 175.836 174.700 0.004 0.000 0.974 54 T CA 0.404 62.484 62.100 -0.033 0.000 0.893 54 T CB 0.210 69.064 68.868 -0.025 0.000 1.138 54 T HN 0.332 nan 8.240 nan 0.000 0.529 55 G N 2.237 111.054 108.800 0.028 0.000 2.495 55 G HA2 0.412 4.376 3.960 0.006 0.000 0.219 55 G HA3 0.412 4.376 3.960 0.006 0.000 0.219 55 G C -2.101 172.840 174.900 0.070 0.000 1.875 55 G CA -0.615 44.511 45.100 0.043 0.000 0.757 55 G HN 0.341 nan 8.290 nan 0.000 0.682 56 P HA 0.063 nan 4.420 nan 0.000 0.238 56 P C -0.570 176.760 177.300 0.050 0.000 1.090 56 P CA 0.123 63.267 63.100 0.072 0.000 0.944 56 P CB -0.244 31.518 31.700 0.105 0.000 0.881 57 L N 4.616 125.845 121.223 0.009 0.000 2.565 57 L HA 0.015 4.359 4.340 0.006 0.000 0.275 57 L C 1.353 178.215 176.870 -0.013 0.000 1.137 57 L CA 1.153 56.000 54.840 0.011 0.000 0.915 57 L CB -0.748 41.315 42.059 0.006 0.000 1.232 57 L HN 0.437 nan 8.230 nan 0.000 0.473 58 D N 1.078 121.486 120.400 0.014 0.000 3.068 58 D HA -0.217 4.427 4.640 0.006 0.000 0.218 58 D C 1.402 177.672 176.300 -0.051 0.000 1.145 58 D CA 1.299 55.302 54.000 0.004 0.000 0.896 58 D CB -0.108 40.698 40.800 0.010 0.000 1.105 58 D HN 0.676 nan 8.370 nan 0.000 0.423 59 K N -0.006 120.303 120.400 -0.152 0.000 2.242 59 K HA -0.082 4.242 4.320 0.006 0.000 0.200 59 K C 0.432 176.820 176.600 -0.353 0.000 1.050 59 K CA 0.219 56.334 56.287 -0.285 0.000 0.981 59 K CB -0.198 32.057 32.500 -0.409 0.000 0.795 59 K HN 0.198 nan 8.250 nan 0.000 0.477 60 Y N 3.764 123.901 120.300 -0.271 0.000 2.680 60 Y HA 0.090 4.640 4.550 -0.001 0.000 0.356 60 Y C 0.357 176.060 175.900 -0.329 0.000 1.122 60 Y CA -0.194 57.605 58.100 -0.502 0.000 1.509 60 Y CB 0.247 38.036 38.460 -1.118 0.000 1.245 60 Y HN -0.189 nan 8.280 nan 0.000 0.513 61 K N 3.718 124.153 120.400 0.058 0.000 2.098 61 K HA 0.413 4.737 4.320 0.006 0.000 0.261 61 K C -0.081 176.716 176.600 0.330 0.000 0.987 61 K CA -0.654 55.770 56.287 0.228 0.000 0.916 61 K CB 1.796 34.468 32.500 0.286 0.000 1.039 61 K HN 0.588 nan 8.250 nan 0.000 0.455 62 I N 2.285 123.029 120.570 0.289 0.000 2.428 62 I HA -0.050 4.124 4.170 0.006 0.000 0.289 62 I C 1.437 177.480 176.117 -0.123 0.000 1.019 62 I CA 0.280 61.659 61.300 0.133 0.000 1.351 62 I CB 1.078 39.141 38.000 0.105 0.000 1.412 62 I HN 0.670 nan 8.210 nan 0.000 0.513 63 Q N 5.738 125.360 119.800 -0.296 0.000 2.404 63 Q HA 0.439 4.783 4.340 0.006 0.000 0.262 63 Q C -0.297 175.586 176.000 -0.196 0.000 0.846 63 Q CA -0.094 55.452 55.803 -0.428 0.000 0.978 63 Q CB 0.938 29.187 28.738 -0.816 0.000 1.156 63 Q HN 0.638 nan 8.270 nan 0.000 0.548 64 A N 0.781 123.485 122.820 -0.192 0.000 2.486 64 A HA 0.740 5.064 4.320 0.006 0.000 0.300 64 A C -1.405 176.217 177.584 0.062 0.000 1.048 64 A CA -0.750 51.248 52.037 -0.063 0.000 0.696 64 A CB 1.340 20.291 19.000 -0.082 0.000 1.278 64 A HN 0.318 nan 8.150 nan 0.000 0.405 65 I N 1.728 122.388 120.570 0.150 0.000 2.466 65 I HA 0.349 4.522 4.170 0.006 0.000 0.289 65 I C -1.241 174.951 176.117 0.125 0.000 1.026 65 I CA -0.424 60.960 61.300 0.141 0.000 1.078 65 I CB 2.233 40.253 38.000 0.033 0.000 1.249 65 I HN 0.615 nan 8.210 nan 0.000 0.429 66 D N 6.285 126.715 120.400 0.050 0.000 2.454 66 D HA 0.428 5.072 4.640 0.006 0.000 0.247 66 D C -0.615 175.608 176.300 -0.129 0.000 1.129 66 D CA -0.303 53.628 54.000 -0.116 0.000 0.877 66 D CB 1.794 42.340 40.800 -0.425 0.000 1.082 66 D HN 0.581 nan 8.370 nan 0.000 0.537 67 A N 3.501 126.269 122.820 -0.087 0.000 2.650 67 A HA 0.491 4.815 4.320 0.006 0.000 0.320 67 A C 0.059 177.587 177.584 -0.093 0.000 1.466 67 A CA -0.321 51.662 52.037 -0.090 0.000 1.099 67 A CB 0.089 19.058 19.000 -0.052 0.000 1.136 67 A HN 0.371 nan 8.150 nan 0.000 0.532 68 T N 1.845 116.327 114.554 -0.120 0.000 2.779 68 T HA 0.436 4.790 4.350 0.006 0.000 0.280 68 T C -0.330 174.297 174.700 -0.121 0.000 0.987 68 T CA -0.053 61.975 62.100 -0.119 0.000 0.966 68 T CB 0.840 69.630 68.868 -0.130 0.000 0.933 68 T HN 0.648 nan 8.240 nan 0.000 0.442 69 D N 0.935 121.251 120.400 -0.139 0.000 2.870 69 D HA -0.136 4.508 4.640 0.006 0.000 0.228 69 D C 0.259 176.491 176.300 -0.113 0.000 1.147 69 D CA 1.071 54.984 54.000 -0.144 0.000 0.757 69 D CB -0.990 39.745 40.800 -0.108 0.000 1.091 69 D HN 0.505 nan 8.370 nan 0.000 0.429 70 S N -0.452 115.186 115.700 -0.104 0.000 2.687 70 S HA 0.501 4.975 4.470 0.006 0.000 0.283 70 S C 1.147 175.746 174.600 -0.000 0.000 1.170 70 S CA -0.048 58.116 58.200 -0.061 0.000 1.008 70 S CB 1.627 64.784 63.200 -0.073 0.000 1.026 70 S HN 0.453 nan 8.310 nan 0.000 0.541 71 C N 3.430 122.771 119.300 0.069 0.000 2.976 71 C HA 0.551 5.015 4.460 0.006 0.000 0.274 71 C C 0.626 175.776 174.990 0.267 0.000 1.487 71 C CA -0.995 58.167 59.018 0.240 0.000 1.789 71 C CB -2.516 25.330 27.740 0.176 0.000 2.771 71 C HN 0.748 nan 8.230 nan 0.000 0.551 72 I N 0.744 121.427 120.570 0.190 0.000 3.060 72 I HA 0.623 4.796 4.170 0.006 0.000 0.285 72 I C 0.075 176.379 176.117 0.312 0.000 1.190 72 I CA -0.008 61.454 61.300 0.271 0.000 1.363 72 I CB 0.529 38.665 38.000 0.227 0.000 1.396 72 I HN 0.540 nan 8.210 nan 0.000 0.607 73 M N 1.567 121.300 119.600 0.220 0.000 2.833 73 M HA 0.322 4.806 4.480 0.006 0.000 0.270 73 M C 0.189 176.197 176.300 -0.487 0.000 1.209 73 M CA -0.573 54.684 55.300 -0.073 0.000 0.826 73 M CB 1.739 34.297 32.600 -0.071 0.000 1.657 73 M HN 0.627 nan 8.290 nan 0.000 0.492 74 S N 0.588 115.910 115.700 -0.630 0.000 2.507 74 S HA -0.008 4.466 4.470 0.006 0.000 0.235 74 S C 1.576 175.936 174.600 -0.400 0.000 0.988 74 S CA 1.086 58.770 58.200 -0.859 0.000 0.944 74 S CB -1.116 61.841 63.200 -0.405 0.000 0.762 74 S HN 0.765 nan 8.310 nan 0.000 0.526 75 I N -1.012 119.414 120.570 -0.240 0.000 3.241 75 I HA 0.246 4.419 4.170 0.006 0.000 0.280 75 I C 1.648 177.664 176.117 -0.169 0.000 1.320 75 I CA 0.820 62.033 61.300 -0.146 0.000 1.413 75 I CB -0.627 37.319 38.000 -0.090 0.000 1.060 75 I HN 0.309 nan 8.210 nan 0.000 0.500 76 G N -0.059 108.614 108.800 -0.212 0.000 3.228 76 G HA2 0.225 4.189 3.960 0.006 0.000 0.245 76 G HA3 0.225 4.189 3.960 0.006 0.000 0.245 76 G C 1.026 175.673 174.900 -0.423 0.000 1.051 76 G CA -0.248 44.655 45.100 -0.328 0.000 0.809 76 G HN 0.436 nan 8.290 nan 0.000 0.531 77 F N 0.951 120.764 119.950 -0.229 0.000 2.722 77 F HA 0.001 4.531 4.527 0.006 0.000 0.298 77 F C 1.671 177.351 175.800 -0.200 0.000 1.175 77 F CA -0.239 57.665 58.000 -0.161 0.000 1.462 77 F CB 0.337 39.367 39.000 0.050 0.000 1.111 77 F HN 0.074 nan 8.300 nan 0.000 0.592 78 D N -0.642 119.682 120.400 -0.127 0.000 2.310 78 D HA -0.145 4.499 4.640 0.006 0.000 0.212 78 D C 1.613 177.787 176.300 -0.210 0.000 0.965 78 D CA 1.089 54.997 54.000 -0.154 0.000 0.879 78 D CB -0.293 40.389 40.800 -0.197 0.000 0.921 78 D HN 0.366 nan 8.370 nan 0.000 0.510 79 H N -0.920 117.952 119.070 -0.329 0.000 2.489 79 H HA 0.031 4.591 4.556 0.006 0.000 0.293 79 H C 1.382 176.690 175.328 -0.033 0.000 1.066 79 H CA 0.679 56.579 56.048 -0.247 0.000 1.305 79 H CB 0.207 29.666 29.762 -0.505 0.000 1.386 79 H HN 0.068 nan 8.280 nan 0.000 0.551 80 M N 0.063 119.722 119.600 0.098 0.000 2.563 80 M HA 0.002 4.486 4.480 0.006 0.000 0.231 80 M C 1.294 177.634 176.300 0.065 0.000 1.136 80 M CA 0.585 55.951 55.300 0.110 0.000 1.026 80 M CB 0.093 32.725 32.600 0.055 0.000 1.597 80 M HN 0.403 nan 8.290 nan 0.000 0.495 81 E N 0.836 121.067 120.200 0.051 0.000 2.008 81 E HA -0.044 4.309 4.350 0.006 0.000 0.191 81 E C 1.544 178.161 176.600 0.028 0.000 0.986 81 E CA 0.984 57.407 56.400 0.038 0.000 0.807 81 E CB 0.052 29.770 29.700 0.031 0.000 0.766 81 E HN 0.499 nan 8.360 nan 0.000 0.450 82 G N 1.105 109.925 108.800 0.034 0.000 3.424 82 G HA2 0.177 4.140 3.960 0.006 0.000 0.263 82 G HA3 0.177 4.140 3.960 0.006 0.000 0.263 82 G C 0.170 175.072 174.900 0.003 0.000 1.310 82 G CA -0.216 44.894 45.100 0.017 0.000 1.089 82 G HN 0.004 nan 8.290 nan 0.000 0.534 83 L N 0.942 122.165 121.223 0.001 0.000 2.255 83 L HA 0.231 4.574 4.340 0.006 0.000 0.289 83 L C 0.985 177.780 176.870 -0.124 0.000 1.046 83 L CA -0.508 54.324 54.840 -0.015 0.000 0.816 83 L CB 1.628 43.710 42.059 0.038 0.000 1.197 83 L HN 0.214 nan 8.230 nan 0.000 0.427 84 Q N 2.636 122.246 119.800 -0.318 0.000 2.212 84 Q HA -0.061 4.283 4.340 0.006 0.000 0.199 84 Q C 0.252 175.866 176.000 -0.644 0.000 0.950 84 Q CA 1.402 56.793 55.803 -0.686 0.000 0.863 84 Q CB 0.241 28.091 28.738 -1.479 0.000 0.944 84 Q HN 0.666 nan 8.270 nan 0.000 0.465 85 Y N -0.340 120.018 120.300 0.097 0.000 2.706 85 Y HA 0.254 4.808 4.550 0.006 0.000 0.255 85 Y C 0.170 176.140 175.900 0.117 0.000 1.163 85 Y CA -0.706 57.500 58.100 0.178 0.000 1.174 85 Y CB 0.609 39.289 38.460 0.365 0.000 1.200 85 Y HN -0.276 nan 8.280 nan 0.000 0.544 86 V N 1.336 121.307 119.914 0.094 0.000 2.508 86 V HA 0.070 4.194 4.120 0.006 0.000 0.281 86 V C 0.580 176.677 176.094 0.004 0.000 1.041 86 V CA 0.304 62.614 62.300 0.017 0.000 1.016 86 V CB 1.448 33.256 31.823 -0.024 0.000 0.984 86 V HN 0.431 nan 8.190 nan 0.000 0.478 87 E N 2.396 122.602 120.200 0.010 0.000 2.364 87 E HA 0.198 4.552 4.350 0.006 0.000 0.203 87 E C 0.291 176.881 176.600 -0.016 0.000 0.888 87 E CA 0.114 56.521 56.400 0.013 0.000 0.989 87 E CB 0.630 30.378 29.700 0.080 0.000 0.985 87 E HN 0.551 nan 8.360 nan 0.000 0.499 88 K N 1.150 121.546 120.400 -0.007 0.000 2.221 88 K HA 0.531 4.855 4.320 0.006 0.000 0.258 88 K C -0.961 175.649 176.600 0.016 0.000 0.944 88 K CA -0.355 55.947 56.287 0.025 0.000 0.823 88 K CB 1.841 34.383 32.500 0.070 0.000 1.113 88 K HN -0.068 nan 8.250 nan 0.000 0.431 89 I N 2.482 123.064 120.570 0.021 0.000 2.534 89 I HA 0.370 4.543 4.170 0.006 0.000 0.288 89 I C -0.616 175.537 176.117 0.059 0.000 1.077 89 I CA -0.849 60.469 61.300 0.030 0.000 1.051 89 I CB 2.129 40.125 38.000 -0.007 0.000 1.234 89 I HN 0.437 nan 8.210 nan 0.000 0.425 90 R N 7.047 127.582 120.500 0.059 0.000 2.343 90 R HA 0.671 5.015 4.340 0.006 0.000 0.320 90 R C -1.821 174.492 176.300 0.023 0.000 0.956 90 R CA -0.593 55.539 56.100 0.053 0.000 0.836 90 R CB 1.223 31.549 30.300 0.042 0.000 1.151 90 R HN 0.650 nan 8.270 nan 0.000 0.450 91 L N 5.281 126.522 121.223 0.030 0.000 2.280 91 L HA 0.502 4.845 4.340 0.006 0.000 0.287 91 L C -0.609 176.257 176.870 -0.006 0.000 1.023 91 L CA -0.862 53.988 54.840 0.018 0.000 0.819 91 L CB 1.642 43.728 42.059 0.046 0.000 1.212 91 L HN 0.688 nan 8.230 nan 0.000 0.420 92 C N 4.515 123.793 119.300 -0.037 0.000 2.551 92 C HA 0.373 4.837 4.460 0.006 0.000 0.332 92 C C 0.292 175.221 174.990 -0.102 0.000 1.139 92 C CA -0.849 58.136 59.018 -0.055 0.000 1.328 92 C CB 0.665 28.382 27.740 -0.038 0.000 1.903 92 C HN 0.979 nan 8.230 nan 0.000 0.459 93 K N 3.135 123.461 120.400 -0.123 0.000 3.035 93 K HA -0.186 4.138 4.320 0.006 0.000 0.262 93 K C -0.246 176.157 176.600 -0.329 0.000 1.024 93 K CA 0.853 57.012 56.287 -0.213 0.000 0.748 93 K CB -2.105 30.281 32.500 -0.191 0.000 1.247 93 K HN 0.811 nan 8.250 nan 0.000 0.482 94 C N 1.662 120.823 119.300 -0.231 0.000 2.225 94 C HA 0.206 4.670 4.460 0.006 0.000 0.328 94 C C 1.865 176.705 174.990 -0.250 0.000 1.187 94 C CA -1.011 57.873 59.018 -0.223 0.000 1.665 94 C CB -0.215 27.493 27.740 -0.053 0.000 2.253 94 C HN 0.399 nan 8.230 nan 0.000 0.497 95 H N 1.519 120.405 119.070 -0.307 0.000 2.387 95 H HA -0.111 4.449 4.556 0.006 0.000 0.299 95 H C 0.945 176.078 175.328 -0.324 0.000 1.099 95 H CA 1.897 57.700 56.048 -0.408 0.000 1.315 95 H CB 0.029 29.405 29.762 -0.643 0.000 1.380 95 H HN 0.782 nan 8.280 nan 0.000 0.513 96 Y N 0.040 120.422 120.300 0.137 0.000 2.461 96 Y HA 0.133 4.687 4.550 0.006 0.000 0.277 96 Y C 0.795 176.742 175.900 0.078 0.000 1.182 96 Y CA -0.509 57.647 58.100 0.093 0.000 1.276 96 Y CB 0.263 38.765 38.460 0.069 0.000 1.087 96 Y HN -0.023 nan 8.280 nan 0.000 0.519 97 I N 2.553 123.231 120.570 0.179 0.000 2.441 97 I HA 0.184 4.358 4.170 0.006 0.000 0.287 97 I C 0.106 176.305 176.117 0.136 0.000 1.049 97 I CA -0.455 60.953 61.300 0.180 0.000 1.381 97 I CB 0.447 38.547 38.000 0.167 0.000 1.409 97 I HN 0.303 nan 8.210 nan 0.000 0.523 98 E N 3.412 123.697 120.200 0.141 0.000 2.315 98 E HA 0.290 4.643 4.350 0.006 0.000 0.256 98 E C -0.084 176.579 176.600 0.106 0.000 1.148 98 E CA -0.605 55.858 56.400 0.105 0.000 0.898 98 E CB 0.090 29.842 29.700 0.087 0.000 1.708 98 E HN 0.164 nan 8.360 nan 0.000 0.473 99 D N 0.109 120.555 120.400 0.077 0.000 2.203 99 D HA -0.101 4.543 4.640 0.006 0.000 0.199 99 D C 1.708 178.057 176.300 0.082 0.000 0.997 99 D CA 2.203 56.244 54.000 0.068 0.000 0.863 99 D CB -0.551 40.276 40.800 0.045 0.000 0.928 99 D HN 0.576 nan 8.370 nan 0.000 0.458 100 G N -0.260 108.591 108.800 0.085 0.000 2.403 100 G HA2 -0.218 3.746 3.960 0.006 0.000 0.216 100 G HA3 -0.218 3.746 3.960 0.006 0.000 0.216 100 G C 1.904 176.888 174.900 0.141 0.000 1.154 100 G CA 0.786 45.939 45.100 0.087 0.000 0.784 100 G HN 0.327 nan 8.290 nan 0.000 0.538 101 C N 0.471 119.885 119.300 0.189 0.000 2.413 101 C HA 0.019 4.482 4.460 0.006 0.000 0.276 101 C C 2.888 178.095 174.990 0.362 0.000 1.236 101 C CA 0.577 59.829 59.018 0.389 0.000 1.735 101 C CB -1.062 26.951 27.740 0.455 0.000 2.031 101 C HN 0.421 nan 8.230 nan 0.000 0.474 102 L N 0.486 121.842 121.223 0.222 0.000 2.083 102 L HA -0.143 4.201 4.340 0.006 0.000 0.209 102 L C 2.804 179.727 176.870 0.088 0.000 1.083 102 L CA 1.380 56.308 54.840 0.146 0.000 0.752 102 L CB -0.887 41.233 42.059 0.101 0.000 0.899 102 L HN 0.446 nan 8.230 nan 0.000 0.433 103 E N 0.145 120.394 120.200 0.082 0.000 2.033 103 E HA -0.259 4.094 4.350 0.006 0.000 0.199 103 E C 2.288 178.938 176.600 0.083 0.000 1.011 103 E CA 1.156 57.589 56.400 0.055 0.000 0.815 103 E CB -0.281 29.456 29.700 0.061 0.000 0.755 103 E HN 0.341 nan 8.360 nan 0.000 0.451 104 R N 0.685 121.272 120.500 0.146 0.000 2.083 104 R HA -0.143 4.201 4.340 0.006 0.000 0.237 104 R C 2.645 179.035 176.300 0.150 0.000 1.137 104 R CA 0.966 57.167 56.100 0.168 0.000 0.951 104 R CB -0.563 29.890 30.300 0.254 0.000 0.851 104 R HN 0.169 nan 8.270 nan 0.000 0.434 105 L N 0.403 121.720 121.223 0.156 0.000 1.970 105 L HA -0.191 4.152 4.340 0.006 0.000 0.212 105 L C 2.198 179.158 176.870 0.151 0.000 1.071 105 L CA 1.844 56.767 54.840 0.138 0.000 0.751 105 L CB -0.634 41.514 42.059 0.148 0.000 0.889 105 L HN 0.242 nan 8.230 nan 0.000 0.432 106 S N -1.076 114.608 115.700 -0.026 0.000 2.805 106 S HA -0.082 4.392 4.470 0.006 0.000 0.230 106 S C 1.158 175.693 174.600 -0.108 0.000 0.968 106 S CA 0.498 58.491 58.200 -0.345 0.000 0.976 106 S CB -0.059 62.897 63.200 -0.407 0.000 0.787 106 S HN 0.430 nan 8.310 nan 0.000 0.533 107 Q N 0.020 119.823 119.800 0.006 0.000 2.036 107 Q HA 0.384 4.728 4.340 0.006 0.000 0.208 107 Q C -0.644 175.377 176.000 0.035 0.000 0.770 107 Q CA -0.025 55.780 55.803 0.004 0.000 0.992 107 Q CB 0.679 29.429 28.738 0.020 0.000 1.209 107 Q HN 0.526 nan 8.270 nan 0.000 0.445 108 L N 1.705 122.982 121.223 0.090 0.000 2.268 108 L HA 0.197 4.541 4.340 0.006 0.000 0.289 108 L C 1.355 178.287 176.870 0.103 0.000 1.064 108 L CA -0.059 54.839 54.840 0.096 0.000 0.824 108 L CB 0.850 42.979 42.059 0.117 0.000 1.202 108 L HN 0.065 nan 8.230 nan 0.000 0.433 109 E N 2.120 122.353 120.200 0.055 0.000 2.023 109 E HA -0.260 4.094 4.350 0.006 0.000 0.196 109 E C 1.792 178.426 176.600 0.057 0.000 1.003 109 E CA 1.772 58.200 56.400 0.048 0.000 0.809 109 E CB -0.031 29.680 29.700 0.018 0.000 0.755 109 E HN 0.792 nan 8.360 nan 0.000 0.449 110 N N 1.358 120.075 118.700 0.028 0.000 2.133 110 N HA -0.250 4.493 4.740 0.006 0.000 0.193 110 N C 1.773 177.287 175.510 0.007 0.000 1.012 110 N CA 1.472 54.520 53.050 -0.003 0.000 0.871 110 N CB -0.524 37.946 38.487 -0.030 0.000 1.011 110 N HN 0.254 nan 8.380 nan 0.000 0.435 111 L N 0.063 121.319 121.223 0.054 0.000 2.270 111 L HA 0.012 4.356 4.340 0.006 0.000 0.210 111 L C 2.611 179.536 176.870 0.091 0.000 1.104 111 L CA 0.522 55.379 54.840 0.028 0.000 0.804 111 L CB -0.274 41.829 42.059 0.074 0.000 0.937 111 L HN 0.174 nan 8.230 nan 0.000 0.450 112 Q N 0.259 120.205 119.800 0.244 0.000 2.119 112 Q HA -0.203 4.140 4.340 0.006 0.000 0.201 112 Q C 2.021 178.137 176.000 0.193 0.000 0.972 112 Q CA 1.367 57.387 55.803 0.363 0.000 0.847 112 Q CB 0.035 28.915 28.738 0.237 0.000 0.903 112 Q HN 0.483 nan 8.270 nan 0.000 0.433 113 K N 0.585 121.045 120.400 0.100 0.000 1.973 113 K HA -0.114 4.210 4.320 0.006 0.000 0.210 113 K C 2.377 179.000 176.600 0.037 0.000 1.045 113 K CA 1.723 58.046 56.287 0.061 0.000 0.937 113 K CB -0.307 32.215 32.500 0.037 0.000 0.721 113 K HN 0.142 nan 8.250 nan 0.000 0.438 114 S N 0.530 116.235 115.700 0.007 0.000 2.447 114 S HA -0.016 4.457 4.470 0.006 0.000 0.233 114 S C 0.990 175.565 174.600 -0.041 0.000 1.006 114 S CA 0.449 58.652 58.200 0.005 0.000 0.957 114 S CB -0.154 63.053 63.200 0.011 0.000 0.773 114 S HN 0.046 nan 8.310 nan 0.000 0.507 115 M N 1.628 121.142 119.600 -0.144 0.000 2.219 115 M HA 0.324 4.808 4.480 0.006 0.000 0.353 115 M C 0.498 176.730 176.300 -0.112 0.000 1.304 115 M CA 0.089 55.236 55.300 -0.254 0.000 1.115 115 M CB 0.823 32.978 32.600 -0.742 0.000 1.664 115 M HN 0.298 nan 8.290 nan 0.000 0.459 116 L N 0.599 121.785 121.223 -0.061 0.000 2.766 116 L HA 0.356 4.700 4.340 0.006 0.000 0.241 116 L C 0.353 177.249 176.870 0.043 0.000 1.080 116 L CA 0.160 55.004 54.840 0.007 0.000 0.909 116 L CB 0.464 42.539 42.059 0.027 0.000 1.277 116 L HN 0.645 nan 8.230 nan 0.000 0.510 117 E N 1.090 121.308 120.200 0.030 0.000 2.307 117 E HA 0.494 4.848 4.350 0.006 0.000 0.280 117 E C -1.599 175.058 176.600 0.096 0.000 0.900 117 E CA -0.167 56.310 56.400 0.129 0.000 0.790 117 E CB 2.287 32.073 29.700 0.144 0.000 1.261 117 E HN -0.014 nan 8.360 nan 0.000 0.405 118 M N 2.951 122.615 119.600 0.105 0.000 2.518 118 M HA 0.440 4.924 4.480 0.006 0.000 0.300 118 M C -1.893 174.466 176.300 0.098 0.000 1.175 118 M CA -0.324 55.023 55.300 0.078 0.000 0.890 118 M CB 2.070 34.704 32.600 0.056 0.000 1.710 118 M HN 0.343 nan 8.290 nan 0.000 0.453 119 E N 4.732 125.005 120.200 0.121 0.000 2.263 119 E HA 0.500 4.854 4.350 0.006 0.000 0.268 119 E C -1.391 175.251 176.600 0.071 0.000 0.884 119 E CA -0.507 55.985 56.400 0.153 0.000 0.766 119 E CB 2.462 32.343 29.700 0.301 0.000 1.196 119 E HN 0.582 nan 8.360 nan 0.000 0.416 120 I N 4.375 124.939 120.570 -0.011 0.000 2.390 120 I HA 0.374 4.547 4.170 0.006 0.000 0.283 120 I C -0.749 175.301 176.117 -0.111 0.000 1.016 120 I CA -0.548 60.731 61.300 -0.035 0.000 1.151 120 I CB 0.719 38.706 38.000 -0.022 0.000 1.293 120 I HN 0.426 nan 8.210 nan 0.000 0.458 121 I N 5.053 125.581 120.570 -0.071 0.000 2.389 121 I HA 0.251 4.425 4.170 0.006 0.000 0.288 121 I C 0.659 176.732 176.117 -0.072 0.000 0.999 121 I CA -0.302 60.940 61.300 -0.097 0.000 1.129 121 I CB 1.741 39.732 38.000 -0.016 0.000 1.288 121 I HN 0.585 nan 8.210 nan 0.000 0.444 122 S N 2.641 118.293 115.700 -0.081 0.000 3.635 122 S HA -0.169 4.304 4.470 0.006 0.000 0.328 122 S C -0.072 174.492 174.600 -0.059 0.000 1.135 122 S CA 0.253 58.417 58.200 -0.061 0.000 0.942 122 S CB -1.296 61.871 63.200 -0.055 0.000 0.930 122 S HN 0.721 nan 8.310 nan 0.000 0.512 123 C N 1.659 120.930 119.300 -0.048 0.000 2.223 123 C HA 0.547 5.011 4.460 0.006 0.000 0.324 123 C C 2.113 177.098 174.990 -0.009 0.000 1.196 123 C CA -0.420 58.578 59.018 -0.034 0.000 1.628 123 C CB -0.134 27.597 27.740 -0.015 0.000 2.229 123 C HN 0.763 nan 8.230 nan 0.000 0.486 124 G N 2.533 111.336 108.800 0.005 0.000 2.498 124 G HA2 -0.166 3.798 3.960 0.006 0.000 0.219 124 G HA3 -0.166 3.798 3.960 0.006 0.000 0.219 124 G C 0.954 175.869 174.900 0.024 0.000 1.119 124 G CA 0.680 45.790 45.100 0.017 0.000 0.766 124 G HN 0.751 nan 8.290 nan 0.000 0.552 125 N N -0.697 118.024 118.700 0.035 0.000 2.235 125 N HA 0.239 4.982 4.740 0.006 0.000 0.209 125 N C -0.190 175.345 175.510 0.042 0.000 1.122 125 N CA -0.185 52.890 53.050 0.042 0.000 0.845 125 N CB 1.257 39.780 38.487 0.061 0.000 1.004 125 N HN 0.109 nan 8.380 nan 0.000 0.499 126 V N -0.078 119.856 119.914 0.033 0.000 2.837 126 V HA 0.612 4.736 4.120 0.006 0.000 0.310 126 V C 0.781 176.888 176.094 0.021 0.000 1.059 126 V CA -0.673 61.648 62.300 0.035 0.000 1.004 126 V CB 1.541 33.386 31.823 0.037 0.000 1.045 126 V HN 0.278 nan 8.190 nan 0.000 0.465 127 T N -1.825 112.742 114.554 0.021 0.000 2.716 127 T HA 0.366 4.720 4.350 0.006 0.000 0.286 127 T C 0.338 175.040 174.700 0.003 0.000 1.052 127 T CA -0.348 61.758 62.100 0.009 0.000 1.024 127 T CB 1.572 70.445 68.868 0.009 0.000 1.349 127 T HN 0.445 nan 8.240 nan 0.000 0.525 128 D N 0.012 120.407 120.400 -0.009 0.000 2.149 128 D HA -0.049 4.595 4.640 0.006 0.000 0.198 128 D C 1.892 178.176 176.300 -0.027 0.000 0.990 128 D CA 1.262 55.247 54.000 -0.024 0.000 0.839 128 D CB -0.036 40.743 40.800 -0.035 0.000 0.948 128 D HN 0.625 nan 8.370 nan 0.000 0.460 129 K N 0.426 120.816 120.400 -0.016 0.000 2.057 129 K HA -0.100 4.224 4.320 0.006 0.000 0.207 129 K C 2.166 178.761 176.600 -0.009 0.000 1.049 129 K CA 1.461 57.738 56.287 -0.017 0.000 0.931 129 K CB -0.348 32.149 32.500 -0.005 0.000 0.714 129 K HN 0.188 nan 8.250 nan 0.000 0.440 130 G N 1.987 110.793 108.800 0.010 0.000 2.433 130 G HA2 -0.218 3.746 3.960 0.006 0.000 0.216 130 G HA3 -0.218 3.746 3.960 0.006 0.000 0.216 130 G C 1.447 176.365 174.900 0.031 0.000 1.186 130 G CA 0.782 45.898 45.100 0.026 0.000 0.779 130 G HN 0.166 nan 8.290 nan 0.000 0.543 131 I N 1.775 122.371 120.570 0.042 0.000 2.074 131 I HA -0.197 3.977 4.170 0.006 0.000 0.238 131 I C 2.841 179.021 176.117 0.105 0.000 1.037 131 I CA 1.003 62.357 61.300 0.091 0.000 1.301 131 I CB -1.152 36.896 38.000 0.079 0.000 1.016 131 I HN 0.090 nan 8.210 nan 0.000 0.400 132 I N 1.162 121.710 120.570 -0.037 0.000 2.248 132 I HA -0.262 3.912 4.170 0.006 0.000 0.248 132 I C 2.644 178.746 176.117 -0.025 0.000 1.107 132 I CA 1.584 62.805 61.300 -0.131 0.000 1.373 132 I CB -1.833 36.070 38.000 -0.163 0.000 1.055 132 I HN 0.194 nan 8.210 nan 0.000 0.418 133 A N 0.362 123.134 122.820 -0.080 0.000 2.186 133 A HA -0.136 4.188 4.320 0.006 0.000 0.219 133 A C 2.311 179.662 177.584 -0.389 0.000 1.159 133 A CA 1.005 52.898 52.037 -0.240 0.000 0.680 133 A CB -0.818 18.097 19.000 -0.142 0.000 0.787 133 A HN 0.472 nan 8.150 nan 0.000 0.467 134 L N -0.406 120.738 121.223 -0.130 0.000 2.478 134 L HA -0.098 4.246 4.340 0.006 0.000 0.223 134 L C 2.456 179.234 176.870 -0.154 0.000 1.140 134 L CA 0.784 55.525 54.840 -0.166 0.000 0.842 134 L CB -0.618 41.498 42.059 0.096 0.000 0.953 134 L HN 0.744 nan 8.230 nan 0.000 0.452 135 H N -1.286 117.820 119.070 0.060 0.000 2.457 135 H HA -0.220 4.340 4.556 0.006 0.000 0.297 135 H C 1.291 176.607 175.328 -0.020 0.000 1.092 135 H CA 1.301 57.408 56.048 0.099 0.000 1.309 135 H CB -0.411 29.421 29.762 0.117 0.000 1.382 135 H HN 0.427 nan 8.280 nan 0.000 0.535 136 H N 0.348 119.099 119.070 -0.530 0.000 2.568 136 H HA -0.006 4.553 4.556 0.006 0.000 0.281 136 H C -0.189 175.057 175.328 -0.137 0.000 1.028 136 H CA 0.145 55.999 56.048 -0.324 0.000 1.199 136 H CB -0.505 29.006 29.762 -0.418 0.000 1.352 136 H HN 0.263 nan 8.280 nan 0.000 0.605 137 F N 1.954 121.965 119.950 0.102 0.000 2.406 137 F HA 0.189 4.720 4.527 0.007 0.000 0.358 137 F C 1.760 177.608 175.800 0.080 0.000 1.161 137 F CA -0.850 57.193 58.000 0.072 0.000 1.185 137 F CB 0.332 39.353 39.000 0.034 0.000 1.421 137 F HN 0.110 nan 8.300 nan 0.000 0.576 138 R N 0.182 120.837 120.500 0.259 0.000 2.189 138 R HA -0.037 4.307 4.340 0.006 0.000 0.223 138 R C 0.453 176.839 176.300 0.142 0.000 1.092 138 R CA 1.153 57.363 56.100 0.183 0.000 0.989 138 R CB -0.088 30.302 30.300 0.151 0.000 0.876 138 R HN 0.285 nan 8.270 nan 0.000 0.457 139 N N 0.774 119.559 118.700 0.141 0.000 2.230 139 N HA 0.045 4.788 4.740 0.006 0.000 0.202 139 N C -0.402 175.157 175.510 0.080 0.000 1.119 139 N CA -0.181 52.925 53.050 0.094 0.000 0.851 139 N CB 0.420 38.952 38.487 0.074 0.000 0.990 139 N HN 0.113 nan 8.380 nan 0.000 0.497 140 L N 2.049 123.333 121.223 0.103 0.000 2.597 140 L HA 0.067 4.410 4.340 0.006 0.000 0.271 140 L C 1.363 178.264 176.870 0.051 0.000 1.157 140 L CA 0.456 55.339 54.840 0.072 0.000 0.928 140 L CB 0.339 42.458 42.059 0.099 0.000 1.216 140 L HN 0.073 nan 8.230 nan 0.000 0.481 141 K N 4.856 125.297 120.400 0.068 0.000 2.379 141 K HA 0.083 4.407 4.320 0.006 0.000 0.194 141 K C -0.113 176.582 176.600 0.158 0.000 1.031 141 K CA 1.079 57.417 56.287 0.086 0.000 1.037 141 K CB -0.272 32.273 32.500 0.074 0.000 0.824 141 K HN 0.723 nan 8.250 nan 0.000 0.516 142 Y N -1.531 118.759 120.300 -0.017 0.000 2.465 142 Y HA 0.470 5.024 4.550 0.006 0.000 0.323 142 Y C -2.263 173.639 175.900 0.002 0.000 1.191 142 Y CA -1.974 56.120 58.100 -0.010 0.000 1.082 142 Y CB 1.621 40.081 38.460 0.000 0.000 1.334 142 Y HN 0.050 nan 8.280 nan 0.000 0.449 143 L N 7.733 128.512 121.223 -0.741 0.000 2.580 143 L HA 0.587 4.930 4.340 0.006 0.000 0.266 143 L C -2.652 173.951 176.870 -0.445 0.000 0.955 143 L CA -0.636 53.918 54.840 -0.477 0.000 0.886 143 L CB 1.463 43.345 42.059 -0.295 0.000 1.263 143 L HN 0.558 nan 8.230 nan 0.000 0.406 144 F N 6.227 125.907 119.950 -0.450 0.000 2.402 144 F HA 0.714 5.245 4.527 0.006 0.000 0.355 144 F C -1.555 174.185 175.800 -0.100 0.000 1.123 144 F CA -1.042 56.800 58.000 -0.263 0.000 1.021 144 F CB 1.146 40.071 39.000 -0.125 0.000 1.160 144 F HN 0.410 nan 8.300 nan 0.000 0.451 145 L N 6.008 126.972 121.223 -0.433 0.000 2.305 145 L HA 0.587 4.931 4.340 0.006 0.000 0.284 145 L C -0.163 176.311 176.870 -0.661 0.000 1.013 145 L CA -0.625 53.959 54.840 -0.427 0.000 0.819 145 L CB 1.507 43.466 42.059 -0.166 0.000 1.227 145 L HN 0.670 nan 8.230 nan 0.000 0.417 146 S N 1.252 116.553 115.700 -0.665 0.000 2.595 146 S HA 0.376 4.850 4.470 0.006 0.000 0.281 146 S C -0.419 174.038 174.600 -0.238 0.000 1.117 146 S CA -0.525 57.376 58.200 -0.500 0.000 0.873 146 S CB 1.649 64.431 63.200 -0.696 0.000 1.108 146 S HN 0.752 nan 8.310 nan 0.000 0.477 147 D N 0.931 121.250 120.400 -0.136 0.000 2.779 147 D HA -0.159 4.485 4.640 0.006 0.000 0.223 147 D C -0.783 175.475 176.300 -0.070 0.000 1.227 147 D CA 0.916 54.870 54.000 -0.077 0.000 0.653 147 D CB -1.335 39.432 40.800 -0.055 0.000 0.973 147 D HN 0.522 nan 8.370 nan 0.000 0.402 148 L N 1.567 122.749 121.223 -0.068 0.000 2.435 148 L HA 0.276 4.620 4.340 0.006 0.000 0.253 148 L C -1.200 175.652 176.870 -0.030 0.000 1.087 148 L CA -1.742 53.069 54.840 -0.049 0.000 0.950 148 L CB 1.222 43.248 42.059 -0.054 0.000 1.304 148 L HN -0.014 nan 8.230 nan 0.000 0.453 149 P HA -0.113 nan 4.420 nan 0.000 0.223 149 P C 1.406 178.701 177.300 -0.008 0.000 1.144 149 P CA 0.777 63.869 63.100 -0.013 0.000 0.783 149 P CB 0.304 31.999 31.700 -0.007 0.000 0.771 150 G N -0.811 107.985 108.800 -0.006 0.000 2.985 150 G HA2 0.118 4.082 3.960 0.006 0.000 0.209 150 G HA3 0.118 4.082 3.960 0.006 0.000 0.209 150 G C 0.174 175.072 174.900 -0.004 0.000 1.165 150 G CA 0.031 45.131 45.100 -0.001 0.000 0.776 150 G HN 0.181 nan 8.290 nan 0.000 0.541 151 V N 0.853 120.761 119.914 -0.010 0.000 2.394 151 V HA 0.408 4.531 4.120 0.006 0.000 0.282 151 V C 0.296 176.382 176.094 -0.014 0.000 1.031 151 V CA -0.530 61.763 62.300 -0.013 0.000 0.881 151 V CB 1.768 33.581 31.823 -0.016 0.000 0.982 151 V HN 0.058 nan 8.190 nan 0.000 0.451 152 K N 2.550 122.941 120.400 -0.015 0.000 2.378 152 K HA 0.193 4.516 4.320 0.006 0.000 0.222 152 K C 0.890 177.480 176.600 -0.016 0.000 1.178 152 K CA 0.313 56.592 56.287 -0.014 0.000 0.827 152 K CB 0.029 32.521 32.500 -0.012 0.000 1.412 152 K HN 0.773 nan 8.250 nan 0.000 0.443 153 E N 3.876 124.063 120.200 -0.021 0.000 2.676 153 E HA 0.013 4.366 4.350 0.006 0.000 0.318 153 E C 0.842 177.423 176.600 -0.030 0.000 1.514 153 E CA -0.004 56.381 56.400 -0.025 0.000 1.667 153 E CB 0.046 29.728 29.700 -0.030 0.000 1.336 153 E HN 0.222 nan 8.360 nan 0.000 0.492 154 K N 2.422 122.810 120.400 -0.021 0.000 1.977 154 K HA -0.362 3.962 4.320 0.006 0.000 0.231 154 K C 1.104 177.694 176.600 -0.017 0.000 1.040 154 K CA 2.565 58.844 56.287 -0.015 0.000 1.029 154 K CB -0.153 32.344 32.500 -0.005 0.000 0.737 154 K HN 0.103 nan 8.250 nan 0.000 0.446 155 E N 0.793 120.988 120.200 -0.008 0.000 2.301 155 E HA -0.265 4.088 4.350 0.006 0.000 0.224 155 E C 1.872 178.458 176.600 -0.024 0.000 1.092 155 E CA 2.381 58.777 56.400 -0.007 0.000 0.913 155 E CB -0.202 29.495 29.700 -0.006 0.000 0.776 155 E HN 0.418 nan 8.360 nan 0.000 0.465 156 K N -0.011 120.364 120.400 -0.041 0.000 2.283 156 K HA -0.015 4.308 4.320 0.006 0.000 0.202 156 K C 2.219 178.751 176.600 -0.112 0.000 1.048 156 K CA 0.821 57.070 56.287 -0.064 0.000 0.948 156 K CB -0.125 32.337 32.500 -0.063 0.000 0.742 156 K HN 0.292 nan 8.250 nan 0.000 0.458 157 I N 0.783 121.279 120.570 -0.122 0.000 2.193 157 I HA -0.236 3.937 4.170 0.006 0.000 0.240 157 I C 2.204 178.210 176.117 -0.185 0.000 1.084 157 I CA 0.729 61.889 61.300 -0.233 0.000 1.365 157 I CB -0.380 37.533 38.000 -0.143 0.000 1.064 157 I HN -0.201 nan 8.210 nan 0.000 0.410 158 V N 0.508 120.414 119.914 -0.014 0.000 2.363 158 V HA -0.345 3.779 4.120 0.006 0.000 0.254 158 V C 2.511 178.629 176.094 0.040 0.000 1.074 158 V CA 1.752 64.094 62.300 0.071 0.000 1.069 158 V CB -0.784 31.075 31.823 0.060 0.000 0.659 158 V HN 0.471 nan 8.190 nan 0.000 0.455 159 Q N -0.327 119.459 119.800 -0.024 0.000 2.016 159 Q HA -0.070 4.274 4.340 0.006 0.000 0.200 159 Q C 2.504 178.473 176.000 -0.051 0.000 0.978 159 Q CA 2.075 57.862 55.803 -0.027 0.000 0.833 159 Q CB -0.915 27.798 28.738 -0.041 0.000 0.895 159 Q HN 0.626 nan 8.270 nan 0.000 0.427 160 A N 0.306 123.036 122.820 -0.149 0.000 1.892 160 A HA -0.201 4.123 4.320 0.006 0.000 0.218 160 A C 1.946 179.462 177.584 -0.114 0.000 1.188 160 A CA 1.651 53.561 52.037 -0.211 0.000 0.631 160 A CB -0.849 17.919 19.000 -0.386 0.000 0.822 160 A HN 0.300 nan 8.150 nan 0.000 0.447 161 F N -0.057 119.885 119.950 -0.013 0.000 2.113 161 F HA -0.079 4.452 4.527 0.006 0.000 0.297 161 F C 2.191 177.993 175.800 0.004 0.000 1.103 161 F CA 1.297 59.300 58.000 0.004 0.000 1.248 161 F CB -0.905 38.105 39.000 0.017 0.000 0.999 161 F HN 0.248 nan 8.300 nan 0.000 0.475 162 K N -0.073 120.438 120.400 0.184 0.000 2.107 162 K HA -0.282 4.042 4.320 0.006 0.000 0.211 162 K C 2.255 178.899 176.600 0.073 0.000 1.049 162 K CA 2.300 58.649 56.287 0.104 0.000 0.927 162 K CB -0.365 32.174 32.500 0.064 0.000 0.714 162 K HN 0.422 nan 8.250 nan 0.000 0.452 163 T N -1.728 112.854 114.554 0.046 0.000 2.770 163 T HA -0.047 4.307 4.350 0.006 0.000 0.258 163 T C 1.902 176.621 174.700 0.031 0.000 1.039 163 T CA 1.556 63.669 62.100 0.022 0.000 1.143 163 T CB -0.318 68.543 68.868 -0.012 0.000 0.866 163 T HN 0.338 nan 8.240 nan 0.000 0.428 164 S N 0.461 116.183 115.700 0.037 0.000 2.528 164 S HA 0.381 4.854 4.470 0.006 0.000 0.219 164 S C 0.589 175.259 174.600 0.116 0.000 0.985 164 S CA -0.296 57.925 58.200 0.034 0.000 0.914 164 S CB -0.299 62.845 63.200 -0.093 0.000 0.776 164 S HN 0.522 nan 8.310 nan 0.000 0.526 165 L N 1.312 122.623 121.223 0.147 0.000 2.490 165 L HA 0.334 4.678 4.340 0.006 0.000 0.261 165 L C -2.534 174.394 176.870 0.097 0.000 1.232 165 L CA -1.399 53.513 54.840 0.120 0.000 0.892 165 L CB 2.287 44.412 42.059 0.110 0.000 1.085 165 L HN -0.051 nan 8.230 nan 0.000 0.491 166 P HA -0.094 nan 4.420 nan 0.000 0.217 166 P C 1.147 178.481 177.300 0.056 0.000 1.151 166 P CA 0.921 64.060 63.100 0.064 0.000 0.828 166 P CB 0.296 32.026 31.700 0.051 0.000 0.788 167 S N -1.435 114.295 115.700 0.050 0.000 2.583 167 S HA 0.216 4.689 4.470 0.006 0.000 0.239 167 S C 0.320 174.946 174.600 0.042 0.000 0.966 167 S CA -0.623 57.604 58.200 0.045 0.000 0.973 167 S CB -1.222 62.002 63.200 0.041 0.000 0.794 167 S HN -0.020 nan 8.310 nan 0.000 0.463 168 L N 2.582 123.823 121.223 0.030 0.000 2.319 168 L HA 0.430 4.774 4.340 0.006 0.000 0.280 168 L C 0.163 177.046 176.870 0.022 0.000 1.099 168 L CA -0.145 54.698 54.840 0.005 0.000 0.828 168 L CB 0.742 42.749 42.059 -0.086 0.000 1.150 168 L HN 0.335 nan 8.230 nan 0.000 0.442 169 E N 4.704 124.946 120.200 0.070 0.000 2.344 169 E HA 0.202 4.556 4.350 0.006 0.000 0.270 169 E C -1.009 175.608 176.600 0.028 0.000 1.021 169 E CA -0.365 56.101 56.400 0.110 0.000 0.887 169 E CB 0.905 30.747 29.700 0.236 0.000 0.997 169 E HN 0.727 nan 8.360 nan 0.000 0.429 170 L N 5.217 126.449 121.223 0.015 0.000 2.594 170 L HA 0.350 4.694 4.340 0.006 0.000 0.245 170 L C -0.645 176.234 176.870 0.015 0.000 1.460 170 L CA -0.465 54.344 54.840 -0.051 0.000 0.865 170 L CB 0.503 42.563 42.059 0.001 0.000 1.131 170 L HN 0.401 nan 8.230 nan 0.000 0.506 171 K N 2.186 122.601 120.400 0.026 0.000 2.484 171 K HA 0.303 4.627 4.320 0.006 0.000 0.280 171 K C -0.913 175.816 176.600 0.215 0.000 1.013 171 K CA 0.300 56.703 56.287 0.194 0.000 1.029 171 K CB 0.402 33.089 32.500 0.311 0.000 0.902 171 K HN 0.576 nan 8.250 nan 0.000 0.481 172 L N 2.852 124.175 121.223 0.166 0.000 2.333 172 L HA 0.338 4.682 4.340 0.006 0.000 0.269 172 L C -0.245 176.685 176.870 0.100 0.000 1.010 172 L CA -0.659 54.227 54.840 0.078 0.000 0.818 172 L CB 1.734 43.820 42.059 0.046 0.000 1.306 172 L HN 0.681 nan 8.230 nan 0.000 0.430 173 D N 2.369 122.756 120.400 -0.021 0.000 2.997 173 D HA 0.326 4.969 4.640 0.006 0.000 0.362 173 D C -0.769 175.508 176.300 -0.039 0.000 1.298 173 D CA -0.104 53.901 54.000 0.008 0.000 0.756 173 D CB 0.265 41.089 40.800 0.039 0.000 1.216 173 D HN 0.253 nan 8.370 nan 0.000 0.496 174 L N 0.412 121.620 121.223 -0.024 0.000 2.360 174 L HA 0.436 4.780 4.340 0.006 0.000 0.271 174 L C 1.011 177.875 176.870 -0.009 0.000 1.057 174 L CA -0.965 53.858 54.840 -0.028 0.000 0.803 174 L CB 1.556 43.598 42.059 -0.028 0.000 1.207 174 L HN -0.055 nan 8.230 nan 0.000 0.445 175 K N 0.000 120.393 120.400 -0.012 0.000 2.780 175 K HA 0.000 4.324 4.320 0.006 0.000 0.191 175 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 175 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543