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 2e6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XGHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT LA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.385 176.300 0.142 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 R N 4.504 125.098 120.500 0.157 0.000 2.294 2 R HA 0.767 5.106 4.340 -0.001 0.000 0.319 2 R C -1.167 175.259 176.300 0.210 0.000 0.984 2 R CA -0.407 55.844 56.100 0.252 0.000 0.861 2 R CB 1.425 31.879 30.300 0.257 0.000 1.104 2 R HN 0.583 nan 8.270 nan 0.000 0.451 3 I N 3.763 124.467 120.570 0.223 0.000 2.433 3 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 3 I C -0.892 175.318 176.117 0.154 0.000 1.001 3 I CA -1.134 60.249 61.300 0.140 0.000 1.119 3 I CB 1.805 39.846 38.000 0.068 0.000 1.289 3 I HN 0.284 nan 8.210 nan 0.000 0.438 4 L N 8.237 129.531 121.223 0.118 0.000 2.272 4 L HA 0.568 4.907 4.340 -0.001 0.000 0.289 4 L C -0.710 176.170 176.870 0.016 0.000 1.032 4 L CA -0.229 54.673 54.840 0.104 0.000 0.810 4 L CB 1.386 43.529 42.059 0.140 0.000 1.205 4 L HN 0.326 nan 8.230 nan 0.000 0.422 5 V N 4.831 124.706 119.914 -0.065 0.000 2.459 5 V HA 0.747 4.867 4.120 -0.001 0.000 0.295 5 V C 0.180 176.187 176.094 -0.145 0.000 1.029 5 V CA -0.274 61.937 62.300 -0.149 0.000 0.874 5 V CB 1.560 33.198 31.823 -0.307 0.000 0.985 5 V HN 0.924 nan 8.190 nan 0.000 0.438 6 T N 3.497 117.978 114.554 -0.123 0.000 2.754 6 T HA 0.660 5.010 4.350 -0.001 0.000 0.296 6 T C -1.386 173.242 174.700 -0.120 0.000 1.205 6 T CA -0.455 61.579 62.100 -0.110 0.000 1.009 6 T CB 1.930 70.783 68.868 -0.025 0.000 1.368 6 T HN 0.966 nan 8.240 nan 0.000 0.509 7 N N 0.133 118.775 118.700 -0.098 0.000 3.449 7 N HA 0.289 5.029 4.740 -0.001 0.000 0.312 7 N C -1.264 174.225 175.510 -0.036 0.000 1.557 7 N CA -0.213 52.792 53.050 -0.074 0.000 0.864 7 N CB 0.498 38.909 38.487 -0.126 0.000 1.799 7 N HN 0.640 nan 8.380 nan 0.000 0.554 8 D N -2.197 118.196 120.400 -0.012 0.000 2.527 8 D HA 0.186 4.826 4.640 -0.001 0.000 0.224 8 D C -0.587 175.733 176.300 0.033 0.000 1.217 8 D CA 0.062 54.074 54.000 0.020 0.000 0.819 8 D CB -0.088 40.736 40.800 0.040 0.000 1.061 8 D HN 0.394 nan 8.370 nan 0.000 0.515 9 D N 0.835 121.246 120.400 0.018 0.000 2.350 9 D HA 0.316 4.955 4.640 -0.001 0.000 0.213 9 D C 1.216 177.542 176.300 0.043 0.000 1.031 9 D CA 1.087 55.112 54.000 0.042 0.000 0.861 9 D CB 0.930 41.760 40.800 0.049 0.000 0.926 9 D HN 0.471 nan 8.370 nan 0.000 0.520 10 G N 0.944 109.745 108.800 0.002 0.000 2.612 10 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.686 10 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.686 10 G C 0.424 175.278 174.900 -0.078 0.000 1.274 10 G CA -0.415 44.679 45.100 -0.011 0.000 0.849 10 G HN 0.092 nan 8.290 nan 0.000 0.595 11 I N -0.127 120.339 120.570 -0.173 0.000 2.567 11 I HA 0.028 4.197 4.170 -0.001 0.000 0.257 11 I C 1.973 178.032 176.117 -0.096 0.000 1.184 11 I CA 1.624 62.758 61.300 -0.276 0.000 1.451 11 I CB -0.223 37.404 38.000 -0.622 0.000 1.089 11 I HN 0.516 nan 8.210 nan 0.000 0.441 12 Y N -1.108 119.325 120.300 0.223 0.000 2.457 12 Y HA 0.269 4.819 4.550 -0.001 0.000 0.263 12 Y C 1.502 177.566 175.900 0.274 0.000 1.164 12 Y CA -0.179 58.100 58.100 0.299 0.000 1.274 12 Y CB -0.129 38.446 38.460 0.191 0.000 1.097 12 Y HN -0.029 nan 8.280 nan 0.000 0.523 13 S N 2.887 118.744 115.700 0.262 0.000 2.510 13 S HA 0.052 4.522 4.470 -0.001 0.000 0.279 13 S C -1.177 173.526 174.600 0.171 0.000 1.284 13 S CA -1.395 56.908 58.200 0.171 0.000 1.059 13 S CB 0.781 64.009 63.200 0.047 0.000 0.901 13 S HN 0.123 nan 8.310 nan 0.000 0.491 14 P HA 0.015 nan 4.420 nan 0.000 0.223 14 P C 1.468 178.578 177.300 -0.317 0.000 1.151 14 P CA 1.050 64.243 63.100 0.154 0.000 0.787 14 P CB -0.294 31.584 31.700 0.297 0.000 0.788 15 G N 0.652 109.223 108.800 -0.382 0.000 2.422 15 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 15 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 15 G C 1.501 176.061 174.900 -0.566 0.000 1.140 15 G CA 0.449 45.080 45.100 -0.781 0.000 0.775 15 G HN 0.253 nan 8.290 nan 0.000 0.545 16 L N -0.656 120.292 121.223 -0.458 0.000 2.027 16 L HA 0.097 4.437 4.340 -0.001 0.000 0.206 16 L C 2.474 178.879 176.870 -0.775 0.000 1.074 16 L CA 1.564 56.019 54.840 -0.641 0.000 0.745 16 L CB -0.529 41.041 42.059 -0.815 0.000 0.898 16 L HN 0.397 nan 8.230 nan 0.000 0.433 17 W N -0.719 120.445 121.300 -0.227 0.000 2.519 17 W HA 0.076 4.736 4.660 -0.001 0.000 0.266 17 W C 2.452 178.842 176.519 -0.216 0.000 1.253 17 W CA 0.736 57.969 57.345 -0.187 0.000 1.274 17 W CB -0.528 28.901 29.460 -0.053 0.000 1.114 17 W HN 0.250 nan 8.180 nan 0.000 0.596 18 A N 0.181 122.872 122.820 -0.215 0.000 1.930 18 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 18 A C 1.908 179.354 177.584 -0.230 0.000 1.175 18 A CA 1.373 53.270 52.037 -0.234 0.000 0.627 18 A CB -0.798 17.854 19.000 -0.581 0.000 0.815 18 A HN 0.261 nan 8.150 nan 0.000 0.443 19 L N -0.413 120.599 121.223 -0.352 0.000 2.156 19 L HA 0.075 4.415 4.340 -0.001 0.000 0.208 19 L C 2.559 179.219 176.870 -0.351 0.000 1.095 19 L CA 1.887 56.504 54.840 -0.372 0.000 0.770 19 L CB -0.710 41.086 42.059 -0.440 0.000 0.914 19 L HN 0.316 nan 8.230 nan 0.000 0.439 20 A N -0.833 121.727 122.820 -0.434 0.000 1.877 20 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 20 A C 2.313 179.629 177.584 -0.448 0.000 1.186 20 A CA 1.631 53.277 52.037 -0.651 0.000 0.620 20 A CB -0.690 17.678 19.000 -1.053 0.000 0.822 20 A HN 0.508 nan 8.150 nan 0.000 0.443 21 E N 0.386 120.517 120.200 -0.116 0.000 2.072 21 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 21 E C 2.189 178.853 176.600 0.106 0.000 0.985 21 E CA 1.294 57.811 56.400 0.195 0.000 0.801 21 E CB -0.318 29.514 29.700 0.219 0.000 0.750 21 E HN 0.456 nan 8.360 nan 0.000 0.452 22 A N 1.167 124.004 122.820 0.028 0.000 1.898 22 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 22 A C 2.429 180.112 177.584 0.165 0.000 1.181 22 A CA 1.968 54.050 52.037 0.076 0.000 0.620 22 A CB -0.662 18.347 19.000 0.014 0.000 0.819 22 A HN 0.334 nan 8.150 nan 0.000 0.442 23 A N 0.432 123.281 122.820 0.048 0.000 1.972 23 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 23 A C 2.419 180.122 177.584 0.198 0.000 1.169 23 A CA 2.128 54.229 52.037 0.106 0.000 0.635 23 A CB -0.949 18.003 19.000 -0.081 0.000 0.810 23 A HN 1.035 nan 8.150 nan 0.000 0.446 24 S N -0.623 115.152 115.700 0.126 0.000 2.469 24 S HA -0.157 4.313 4.470 -0.001 0.000 0.238 24 S C 1.452 176.095 174.600 0.071 0.000 0.998 24 S CA 1.143 59.434 58.200 0.152 0.000 0.957 24 S CB -0.344 63.043 63.200 0.312 0.000 0.764 24 S HN 0.564 nan 8.310 nan 0.000 0.514 25 Q N -0.058 119.748 119.800 0.010 0.000 2.515 25 Q HA 0.186 4.526 4.340 -0.001 0.000 0.212 25 Q C 0.216 175.886 176.000 -0.550 0.000 0.970 25 Q CA 0.636 56.264 55.803 -0.291 0.000 0.941 25 Q CB -0.403 28.061 28.738 -0.455 0.000 0.998 25 Q HN 0.808 nan 8.270 nan 0.000 0.518 26 F N -1.252 118.711 119.950 0.023 0.000 2.798 26 F HA 0.467 4.994 4.527 -0.001 0.000 0.328 26 F C 1.018 176.840 175.800 0.036 0.000 1.098 26 F CA 0.010 58.029 58.000 0.031 0.000 1.172 26 F CB 1.318 40.343 39.000 0.041 0.000 1.072 26 F HN -0.041 nan 8.300 nan 0.000 0.555 27 G N 0.057 108.957 108.800 0.166 0.000 2.320 27 G HA2 0.182 4.142 3.960 -0.001 0.000 0.297 27 G HA3 0.182 4.142 3.960 -0.001 0.000 0.297 27 G C -1.574 173.365 174.900 0.063 0.000 1.344 27 G CA -1.142 44.029 45.100 0.117 0.000 0.851 27 G HN -0.048 nan 8.290 nan 0.000 0.567 28 E N -0.411 119.817 120.200 0.048 0.000 2.351 28 E HA 0.361 4.710 4.350 -0.001 0.000 0.266 28 E C -0.148 176.307 176.600 -0.242 0.000 1.031 28 E CA -0.047 56.297 56.400 -0.092 0.000 0.911 28 E CB 1.625 31.347 29.700 0.035 0.000 0.986 28 E HN 0.279 nan 8.360 nan 0.000 0.446 29 V N 5.014 124.676 119.914 -0.420 0.000 2.483 29 V HA 0.396 4.516 4.120 -0.001 0.000 0.295 29 V C -0.650 174.944 176.094 -0.833 0.000 1.035 29 V CA -0.508 61.545 62.300 -0.413 0.000 0.896 29 V CB 0.546 32.220 31.823 -0.248 0.000 0.986 29 V HN 0.472 nan 8.190 nan 0.000 0.447 30 F N 2.996 122.770 119.950 -0.292 0.000 2.556 30 F HA 0.686 5.213 4.527 -0.001 0.000 0.314 30 F C -0.153 175.400 175.800 -0.412 0.000 1.106 30 F CA -0.934 56.701 58.000 -0.608 0.000 0.911 30 F CB 2.007 40.141 39.000 -1.443 0.000 1.190 30 F HN 0.135 nan 8.300 nan 0.000 0.448 31 V N 2.191 122.041 119.914 -0.108 0.000 2.513 31 V HA 0.870 4.989 4.120 -0.001 0.000 0.299 31 V C -0.553 175.687 176.094 0.242 0.000 1.035 31 V CA -0.800 61.488 62.300 -0.020 0.000 0.889 31 V CB 1.631 33.368 31.823 -0.142 0.000 0.988 31 V HN 0.903 nan 8.190 nan 0.000 0.440 32 A N 3.702 126.623 122.820 0.168 0.000 2.530 32 A HA 0.873 5.193 4.320 -0.001 0.000 0.279 32 A C -0.409 177.209 177.584 0.057 0.000 1.109 32 A CA -0.076 52.095 52.037 0.223 0.000 0.763 32 A CB 1.094 20.256 19.000 0.270 0.000 1.257 32 A HN 1.293 nan 8.150 nan 0.000 0.424 33 A N 4.073 126.899 122.820 0.011 0.000 2.355 33 A HA 0.988 5.307 4.320 -0.001 0.000 0.324 33 A C -2.832 174.739 177.584 -0.022 0.000 1.117 33 A CA -2.022 49.979 52.037 -0.059 0.000 0.785 33 A CB 1.055 19.959 19.000 -0.159 0.000 1.254 33 A HN 0.529 nan 8.150 nan 0.000 0.453 34 P HA 0.155 nan 4.420 nan 0.000 0.272 34 P C -1.062 176.246 177.300 0.013 0.000 1.223 34 P CA 0.150 63.259 63.100 0.014 0.000 0.784 34 P CB 0.795 32.511 31.700 0.027 0.000 0.923 35 D N 0.246 120.671 120.400 0.042 0.000 2.392 35 D HA 0.529 5.168 4.640 -0.001 0.000 0.228 35 D C -0.346 176.003 176.300 0.080 0.000 1.074 35 D CA 0.335 54.372 54.000 0.062 0.000 0.838 35 D CB 0.452 41.312 40.800 0.101 0.000 1.067 35 D HN 0.460 nan 8.370 nan 0.000 0.511 43 H N -0.654 118.432 119.070 0.026 0.000 3.255 43 H HA 0.521 5.076 4.556 -0.001 0.000 0.256 43 H C 1.561 176.888 175.328 -0.002 0.000 1.049 43 H CA 0.539 56.596 56.048 0.015 0.000 1.202 43 H CB 0.727 30.498 29.762 0.015 0.000 1.497 43 H HN 0.747 nan 8.280 nan 0.000 0.503 44 A N 1.319 124.200 122.820 0.101 0.000 2.296 44 A HA 0.391 4.710 4.320 -0.001 0.000 0.264 44 A C 0.381 177.979 177.584 0.024 0.000 1.097 44 A CA -0.407 51.655 52.037 0.042 0.000 0.811 44 A CB 0.074 19.087 19.000 0.022 0.000 1.072 44 A HN 0.207 nan 8.150 nan 0.000 0.495 45 I N 1.047 121.618 120.570 0.001 0.000 2.471 45 I HA 0.062 4.232 4.170 -0.001 0.000 0.286 45 I C 0.289 176.394 176.117 -0.020 0.000 1.079 45 I CA 0.116 61.415 61.300 -0.002 0.000 1.398 45 I CB 0.884 38.890 38.000 0.010 0.000 1.403 45 I HN 0.555 nan 8.210 nan 0.000 0.530 46 T N 7.663 122.188 114.554 -0.048 0.000 2.761 46 T HA 0.148 4.497 4.350 -0.001 0.000 0.287 46 T C 1.288 175.917 174.700 -0.119 0.000 0.931 46 T CA 0.014 62.055 62.100 -0.099 0.000 1.164 46 T CB 0.126 68.879 68.868 -0.191 0.000 0.876 46 T HN 0.564 nan 8.240 nan 0.000 0.534 47 I N 0.849 121.373 120.570 -0.076 0.000 4.139 47 I HA 0.349 4.519 4.170 -0.001 0.000 0.320 47 I C 2.267 178.358 176.117 -0.044 0.000 1.290 47 I CA -0.185 61.079 61.300 -0.060 0.000 1.253 47 I CB -0.329 37.655 38.000 -0.026 0.000 1.122 47 I HN 0.544 nan 8.210 nan 0.000 0.421 48 A N 2.515 125.331 122.820 -0.008 0.000 1.873 48 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 48 A C 1.303 178.953 177.584 0.110 0.000 1.193 48 A CA 2.075 54.155 52.037 0.071 0.000 0.629 48 A CB -0.965 18.128 19.000 0.155 0.000 0.826 48 A HN 0.813 nan 8.150 nan 0.000 0.447 49 H N -2.034 117.030 119.070 -0.010 0.000 2.908 49 H HA 0.631 5.187 4.556 -0.001 0.000 0.350 49 H C -3.222 172.094 175.328 -0.021 0.000 1.217 49 H CA -2.098 53.943 56.048 -0.012 0.000 1.168 49 H CB 0.094 29.852 29.762 -0.006 0.000 1.891 49 H HN 0.127 nan 8.280 nan 0.000 0.566 50 P HA 0.193 nan 4.420 nan 0.000 0.274 50 P C -0.453 176.795 177.300 -0.087 0.000 1.231 50 P CA -0.418 62.644 63.100 -0.063 0.000 0.790 50 P CB 1.496 33.197 31.700 0.001 0.000 0.951 51 V N 3.469 123.307 119.914 -0.127 0.000 2.581 51 V HA 0.381 4.501 4.120 -0.001 0.000 0.303 51 V C 0.629 176.653 176.094 -0.116 0.000 1.041 51 V CA -0.866 61.366 62.300 -0.113 0.000 0.907 51 V CB 1.763 33.500 31.823 -0.145 0.000 0.994 51 V HN 0.517 nan 8.190 nan 0.000 0.442 52 R N 2.534 122.963 120.500 -0.119 0.000 2.457 52 R HA 0.845 5.185 4.340 -0.001 0.000 0.284 52 R C -0.345 175.713 176.300 -0.403 0.000 1.024 52 R CA -0.384 55.551 56.100 -0.274 0.000 1.025 52 R CB 1.452 31.617 30.300 -0.225 0.000 1.063 52 R HN 0.863 nan 8.270 nan 0.000 0.493 53 A N 2.814 125.276 122.820 -0.597 0.000 2.465 53 A HA 0.603 4.923 4.320 -0.001 0.000 0.292 53 A C -1.769 175.604 177.584 -0.352 0.000 1.041 53 A CA -0.730 51.080 52.037 -0.377 0.000 0.718 53 A CB 1.001 19.890 19.000 -0.184 0.000 1.266 53 A HN 0.585 nan 8.150 nan 0.000 0.403 54 Y N 1.201 121.673 120.300 0.287 0.000 2.446 54 Y HA 0.585 5.135 4.550 -0.001 0.000 0.345 54 Y C -2.496 173.534 175.900 0.218 0.000 0.984 54 Y CA -2.787 55.471 58.100 0.262 0.000 1.058 54 Y CB 1.445 40.008 38.460 0.171 0.000 1.220 54 Y HN 0.435 nan 8.280 nan 0.000 0.455 55 P HA 0.033 nan 4.420 nan 0.000 0.266 55 P C -1.024 176.276 177.300 0.000 0.000 1.195 55 P CA 0.439 63.340 63.100 -0.332 0.000 0.768 55 P CB 0.318 31.910 31.700 -0.179 0.000 0.838 56 H N 3.064 122.061 119.070 -0.121 0.000 2.667 56 H HA 0.425 4.980 4.556 -0.001 0.000 0.353 56 H C -2.498 172.840 175.328 0.017 0.000 1.072 56 H CA -2.260 53.796 56.048 0.013 0.000 1.214 56 H CB 1.379 31.187 29.762 0.076 0.000 1.600 56 H HN 0.252 nan 8.280 nan 0.000 0.527 57 P HA 0.103 nan 4.420 nan 0.000 0.282 57 P C -0.487 176.664 177.300 -0.247 0.000 1.274 57 P CA -0.466 62.505 63.100 -0.216 0.000 0.770 57 P CB 1.061 32.639 31.700 -0.203 0.000 0.867 58 S N 5.132 120.726 115.700 -0.177 0.000 2.566 58 S HA 0.189 4.658 4.470 -0.001 0.000 0.280 58 S C -1.733 172.589 174.600 -0.464 0.000 1.343 58 S CA -0.963 56.971 58.200 -0.444 0.000 1.036 58 S CB -1.027 61.937 63.200 -0.394 0.000 0.866 58 S HN 0.428 nan 8.310 nan 0.000 0.526 59 P HA 0.041 nan 4.420 nan 0.000 0.267 59 P C 0.927 178.073 177.300 -0.257 0.000 1.201 59 P CA -0.320 62.537 63.100 -0.406 0.000 0.775 59 P CB 0.450 31.841 31.700 -0.515 0.000 0.854 60 L N 1.546 122.673 121.223 -0.159 0.000 2.042 60 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 60 L C 1.307 178.004 176.870 -0.288 0.000 1.076 60 L CA 1.756 56.476 54.840 -0.200 0.000 0.749 60 L CB -1.011 40.943 42.059 -0.175 0.000 0.893 60 L HN 0.512 nan 8.230 nan 0.000 0.432 61 H N -0.251 118.776 119.070 -0.072 0.000 2.557 61 H HA 0.584 5.139 4.556 -0.001 0.000 0.236 61 H C -0.303 175.009 175.328 -0.027 0.000 1.676 61 H CA 0.105 56.131 56.048 -0.037 0.000 1.197 61 H CB 0.165 29.923 29.762 -0.007 0.000 1.604 61 H HN 0.261 nan 8.280 nan 0.000 0.509 62 A N 0.731 123.546 122.820 -0.010 0.000 2.604 62 A HA 0.504 4.824 4.320 -0.001 0.000 0.295 62 A C -2.783 174.776 177.584 -0.041 0.000 1.067 62 A CA -1.625 50.433 52.037 0.036 0.000 0.683 62 A CB 0.903 19.919 19.000 0.026 0.000 1.281 62 A HN 0.116 nan 8.150 nan 0.000 0.407 63 P HA 0.131 nan 4.420 nan 0.000 0.270 63 P C -0.378 176.624 177.300 -0.497 0.000 1.223 63 P CA 0.007 62.945 63.100 -0.269 0.000 0.785 63 P CB 0.235 31.730 31.700 -0.341 0.000 0.923 64 H N 1.935 120.681 119.070 -0.539 0.000 2.707 64 H HA 0.229 4.785 4.556 -0.001 0.000 0.359 64 H C -1.138 173.737 175.328 -0.756 0.000 1.113 64 H CA 0.535 56.307 56.048 -0.461 0.000 1.422 64 H CB 0.110 29.705 29.762 -0.279 0.000 1.443 64 H HN 0.184 nan 8.280 nan 0.000 0.591 65 F N 3.289 122.676 119.950 -0.939 0.000 2.588 65 F HA 0.274 4.800 4.527 -0.001 0.000 0.314 65 F C -2.255 173.197 175.800 -0.581 0.000 1.134 65 F CA -2.205 55.473 58.000 -0.537 0.000 0.961 65 F CB 1.799 40.739 39.000 -0.099 0.000 1.239 65 F HN 0.443 nan 8.300 nan 0.000 0.448 66 P HA 0.413 nan 4.420 nan 0.000 0.267 66 P C -1.101 176.324 177.300 0.209 0.000 1.205 66 P CA 0.079 63.270 63.100 0.152 0.000 0.765 66 P CB 0.843 32.760 31.700 0.362 0.000 0.828 67 A N 3.166 126.132 122.820 0.243 0.000 2.572 67 A HA 0.741 5.061 4.320 -0.001 0.000 0.295 67 A C -1.888 175.820 177.584 0.208 0.000 1.072 67 A CA -0.426 51.814 52.037 0.339 0.000 0.691 67 A CB 1.150 20.412 19.000 0.437 0.000 1.291 67 A HN 0.406 nan 8.150 nan 0.000 0.404 68 Y N 0.159 120.672 120.300 0.355 0.000 2.442 68 Y HA 0.592 5.141 4.550 -0.001 0.000 0.344 68 Y C 0.353 176.338 175.900 0.141 0.000 0.976 68 Y CA -0.418 57.836 58.100 0.257 0.000 1.040 68 Y CB 2.125 40.702 38.460 0.194 0.000 1.228 68 Y HN 0.771 nan 8.280 nan 0.000 0.451 69 R N 2.857 123.516 120.500 0.265 0.000 2.229 69 R HA 0.682 5.021 4.340 -0.001 0.000 0.328 69 R C -1.770 174.620 176.300 0.149 0.000 1.009 69 R CA -0.431 55.735 56.100 0.109 0.000 0.864 69 R CB 0.660 31.019 30.300 0.098 0.000 1.085 69 R HN 0.541 nan 8.270 nan 0.000 0.453 70 V N 5.638 125.600 119.914 0.079 0.000 2.459 70 V HA 0.375 4.494 4.120 -0.001 0.000 0.295 70 V C 0.437 176.550 176.094 0.031 0.000 1.029 70 V CA -0.936 61.383 62.300 0.031 0.000 0.874 70 V CB 1.703 33.535 31.823 0.015 0.000 0.985 70 V HN 0.714 nan 8.190 nan 0.000 0.438 71 R N 3.673 124.179 120.500 0.010 0.000 4.556 71 R HA 0.480 4.820 4.340 -0.001 0.000 0.197 71 R C 0.397 176.715 176.300 0.031 0.000 1.791 71 R CA 0.123 56.252 56.100 0.049 0.000 1.526 71 R CB 0.208 30.549 30.300 0.068 0.000 1.410 71 R HN 0.954 nan 8.270 nan 0.000 0.826 72 G N -0.596 108.220 108.800 0.027 0.000 2.650 72 G HA2 0.201 4.160 3.960 -0.001 0.000 0.310 72 G HA3 0.201 4.160 3.960 -0.001 0.000 0.310 72 G C -0.619 174.301 174.900 0.034 0.000 1.270 72 G CA -0.443 44.668 45.100 0.019 0.000 0.810 72 G HN 0.171 nan 8.290 nan 0.000 0.493 73 T N -1.235 113.340 114.554 0.034 0.000 2.847 73 T HA 0.510 4.859 4.350 -0.001 0.000 0.279 73 T C -1.727 173.005 174.700 0.053 0.000 0.984 73 T CA -1.116 61.020 62.100 0.060 0.000 0.988 73 T CB 1.995 70.908 68.868 0.075 0.000 1.040 73 T HN 0.095 nan 8.240 nan 0.000 0.528 74 P HA -0.026 nan 4.420 nan 0.000 0.216 74 P C 1.631 178.955 177.300 0.039 0.000 1.150 74 P CA 1.468 64.592 63.100 0.040 0.000 0.837 74 P CB -0.295 31.423 31.700 0.030 0.000 0.786 75 A N -0.223 122.623 122.820 0.043 0.000 1.902 75 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 75 A C 2.005 179.625 177.584 0.059 0.000 1.181 75 A CA 1.962 54.022 52.037 0.040 0.000 0.623 75 A CB -1.399 17.615 19.000 0.023 0.000 0.818 75 A HN 0.085 nan 8.150 nan 0.000 0.443 76 D N -0.353 120.070 120.400 0.039 0.000 2.149 76 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 76 D C 1.975 178.288 176.300 0.022 0.000 0.990 76 D CA 1.375 55.387 54.000 0.020 0.000 0.839 76 D CB -0.609 40.185 40.800 -0.009 0.000 0.948 76 D HN 0.453 nan 8.370 nan 0.000 0.460 77 C N 0.134 119.452 119.300 0.031 0.000 2.422 77 C HA -0.064 4.395 4.460 -0.001 0.000 0.279 77 C C 2.886 177.914 174.990 0.063 0.000 1.305 77 C CA 0.136 59.177 59.018 0.038 0.000 1.757 77 C CB -0.770 26.995 27.740 0.042 0.000 1.962 77 C HN 0.174 nan 8.230 nan 0.000 0.499 78 V N 1.205 121.173 119.914 0.090 0.000 2.323 78 V HA -0.136 3.983 4.120 -0.001 0.000 0.244 78 V C 2.734 178.910 176.094 0.136 0.000 1.041 78 V CA 2.101 64.484 62.300 0.138 0.000 1.025 78 V CB -1.308 30.629 31.823 0.190 0.000 0.656 78 V HN 0.552 nan 8.190 nan 0.000 0.451 79 A N -0.295 122.631 122.820 0.177 0.000 1.883 79 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 79 A C 2.301 179.853 177.584 -0.053 0.000 1.186 79 A CA 2.029 54.126 52.037 0.100 0.000 0.624 79 A CB -0.612 18.476 19.000 0.147 0.000 0.822 79 A HN 0.437 nan 8.150 nan 0.000 0.444 80 L N -0.682 120.506 121.223 -0.058 0.000 2.056 80 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 80 L C 2.572 179.348 176.870 -0.156 0.000 1.078 80 L CA 1.853 56.613 54.840 -0.134 0.000 0.749 80 L CB -1.103 40.862 42.059 -0.157 0.000 0.901 80 L HN 0.469 nan 8.230 nan 0.000 0.433 81 G N 0.175 108.935 108.800 -0.067 0.000 2.440 81 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 81 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 81 G C 1.557 176.442 174.900 -0.025 0.000 1.154 81 G CA 0.677 45.787 45.100 0.018 0.000 0.767 81 G HN 0.374 nan 8.290 nan 0.000 0.552 82 L N -0.212 120.975 121.223 -0.061 0.000 2.265 82 L HA -0.070 4.270 4.340 -0.001 0.000 0.215 82 L C 2.516 179.295 176.870 -0.153 0.000 1.117 82 L CA 1.142 55.910 54.840 -0.120 0.000 0.782 82 L CB -0.520 41.392 42.059 -0.245 0.000 0.914 82 L HN 0.409 nan 8.230 nan 0.000 0.441 83 H N 0.475 119.386 119.070 -0.266 0.000 2.399 83 H HA 0.021 4.576 4.556 -0.001 0.000 0.300 83 H C 2.193 177.320 175.328 -0.335 0.000 1.048 83 H CA 0.770 56.653 56.048 -0.274 0.000 1.370 83 H CB 0.458 30.063 29.762 -0.260 0.000 1.428 83 H HN 0.275 nan 8.280 nan 0.000 0.534 84 L N -0.391 120.520 121.223 -0.521 0.000 2.179 84 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 84 L C 1.317 177.729 176.870 -0.763 0.000 1.096 84 L CA 0.812 55.180 54.840 -0.787 0.000 0.779 84 L CB -0.170 41.171 42.059 -1.196 0.000 0.922 84 L HN 0.156 nan 8.230 nan 0.000 0.443 85 F N -0.330 119.436 119.950 -0.307 0.000 2.661 85 F HA 0.311 4.837 4.527 -0.001 0.000 0.306 85 F C 1.609 177.145 175.800 -0.439 0.000 1.094 85 F CA -0.715 56.982 58.000 -0.504 0.000 1.254 85 F CB -0.100 38.458 39.000 -0.737 0.000 1.040 85 F HN -0.086 nan 8.300 nan 0.000 0.562 86 G N 3.064 111.749 108.800 -0.191 0.000 2.464 86 G HA2 0.202 4.161 3.960 -0.001 0.000 0.231 86 G HA3 0.202 4.161 3.960 -0.001 0.000 0.231 86 G C -2.203 172.617 174.900 -0.133 0.000 1.267 86 G CA -0.566 44.441 45.100 -0.156 0.000 0.863 86 G HN -0.011 nan 8.290 nan 0.000 0.559 87 P HA 0.413 nan 4.420 nan 0.000 0.288 87 P C -0.677 176.599 177.300 -0.039 0.000 1.267 87 P CA -0.469 62.590 63.100 -0.067 0.000 0.815 87 P CB 1.940 33.613 31.700 -0.045 0.000 0.989 88 V N 2.635 122.533 119.914 -0.027 0.000 2.630 88 V HA 0.211 4.331 4.120 -0.001 0.000 0.305 88 V C 0.827 176.933 176.094 0.020 0.000 1.046 88 V CA -0.162 62.150 62.300 0.019 0.000 0.934 88 V CB 1.740 33.583 31.823 0.034 0.000 1.003 88 V HN 0.562 nan 8.190 nan 0.000 0.451 89 D N 1.711 122.136 120.400 0.042 0.000 2.422 89 D HA 0.216 4.855 4.640 -0.001 0.000 0.218 89 D C -0.072 176.230 176.300 0.002 0.000 1.047 89 D CA 0.514 54.527 54.000 0.023 0.000 0.885 89 D CB 1.405 42.231 40.800 0.044 0.000 1.035 89 D HN 0.277 nan 8.370 nan 0.000 0.502 90 L N 0.780 122.020 121.223 0.029 0.000 2.445 90 L HA 0.411 4.751 4.340 -0.001 0.000 0.262 90 L C -1.648 175.249 176.870 0.046 0.000 0.974 90 L CA -0.787 54.060 54.840 0.012 0.000 0.822 90 L CB 2.589 44.673 42.059 0.041 0.000 1.339 90 L HN -0.344 nan 8.230 nan 0.000 0.409 91 V N 5.715 125.656 119.914 0.045 0.000 2.378 91 V HA 0.514 4.633 4.120 -0.001 0.000 0.288 91 V C -0.382 175.770 176.094 0.097 0.000 1.016 91 V CA -0.441 61.901 62.300 0.071 0.000 0.840 91 V CB 1.475 33.347 31.823 0.082 0.000 0.994 91 V HN 0.585 nan 8.190 nan 0.000 0.431 92 L N 3.712 124.987 121.223 0.086 0.000 2.322 92 L HA 0.668 5.007 4.340 -0.001 0.000 0.281 92 L C 0.003 176.923 176.870 0.083 0.000 1.014 92 L CA -0.218 54.705 54.840 0.137 0.000 0.815 92 L CB 2.044 44.131 42.059 0.047 0.000 1.247 92 L HN 0.619 nan 8.230 nan 0.000 0.421 93 S N 1.519 117.320 115.700 0.168 0.000 2.519 93 S HA 0.926 5.395 4.470 -0.001 0.000 0.309 93 S C -0.150 174.535 174.600 0.141 0.000 1.100 93 S CA 0.274 58.528 58.200 0.090 0.000 1.059 93 S CB 1.463 64.699 63.200 0.060 0.000 1.008 93 S HN 1.012 nan 8.310 nan 0.000 0.478 94 G N 2.080 110.892 108.800 0.020 0.000 2.293 94 G HA2 0.022 3.982 3.960 -0.001 0.000 0.282 94 G HA3 0.022 3.982 3.960 -0.001 0.000 0.282 94 G C -1.422 173.401 174.900 -0.128 0.000 1.299 94 G CA -0.353 44.760 45.100 0.023 0.000 1.018 94 G HN 1.023 nan 8.290 nan 0.000 0.478 95 V N 1.731 121.557 119.914 -0.148 0.000 2.405 95 V HA 0.339 4.458 4.120 -0.001 0.000 0.264 95 V C 0.911 177.052 176.094 0.078 0.000 1.048 95 V CA -0.094 62.223 62.300 0.028 0.000 0.966 95 V CB 0.563 32.424 31.823 0.062 0.000 1.015 95 V HN 0.771 nan 8.190 nan 0.000 0.477 96 N N 4.578 123.340 118.700 0.104 0.000 2.454 96 N HA 0.080 4.820 4.740 -0.001 0.000 0.254 96 N C -0.298 175.293 175.510 0.134 0.000 1.228 96 N CA -0.010 53.095 53.050 0.093 0.000 0.900 96 N CB 0.455 38.984 38.487 0.071 0.000 1.089 96 N HN 0.630 nan 8.380 nan 0.000 0.449 97 L N 3.086 124.384 121.223 0.125 0.000 2.358 97 L HA 0.498 4.837 4.340 -0.001 0.000 0.274 97 L C 0.760 177.682 176.870 0.086 0.000 1.136 97 L CA -0.464 54.455 54.840 0.131 0.000 0.970 97 L CB -0.565 41.576 42.059 0.136 0.000 1.314 97 L HN 0.788 nan 8.230 nan 0.000 0.427 98 G N 0.653 109.495 108.800 0.070 0.000 2.312 98 G HA2 0.055 4.015 3.960 -0.001 0.000 0.347 98 G HA3 0.055 4.015 3.960 -0.001 0.000 0.347 98 G C -0.657 174.264 174.900 0.037 0.000 1.564 98 G CA -0.414 44.715 45.100 0.047 0.000 0.981 98 G HN 0.438 nan 8.290 nan 0.000 0.678 99 S N 0.203 115.914 115.700 0.018 0.000 2.624 99 S HA 0.676 5.145 4.470 -0.001 0.000 0.263 99 S C 0.156 174.754 174.600 -0.004 0.000 1.287 99 S CA -0.374 57.826 58.200 0.000 0.000 0.990 99 S CB 1.492 64.683 63.200 -0.016 0.000 0.950 99 S HN 0.733 nan 8.310 nan 0.000 0.561 100 N N 0.896 119.582 118.700 -0.023 0.000 2.700 100 N HA 0.348 5.087 4.740 -0.001 0.000 0.242 100 N C -1.647 173.831 175.510 -0.054 0.000 1.541 100 N CA -0.110 52.921 53.050 -0.032 0.000 0.764 100 N CB 0.571 39.044 38.487 -0.025 0.000 1.319 100 N HN 0.564 nan 8.380 nan 0.000 0.518 101 L N -0.565 120.615 121.223 -0.072 0.000 2.330 101 L HA 0.694 5.034 4.340 -0.001 0.000 0.271 101 L C 1.531 178.342 176.870 -0.099 0.000 1.013 101 L CA -0.446 54.353 54.840 -0.068 0.000 0.816 101 L CB 1.591 43.621 42.059 -0.050 0.000 1.287 101 L HN 0.406 nan 8.230 nan 0.000 0.435 102 G N 1.317 110.101 108.800 -0.026 0.000 2.660 102 G HA2 -0.459 3.500 3.960 -0.001 0.000 0.321 102 G HA3 -0.459 3.500 3.960 -0.001 0.000 0.321 102 G C 0.782 175.728 174.900 0.077 0.000 1.246 102 G CA 1.248 46.368 45.100 0.035 0.000 1.000 102 G HN 1.122 nan 8.290 nan 0.000 0.550 103 H N 0.459 119.654 119.070 0.210 0.000 2.489 103 H HA 0.181 4.736 4.556 -0.001 0.000 0.293 103 H C 2.161 177.678 175.328 0.314 0.000 1.066 103 H CA 1.933 58.138 56.048 0.263 0.000 1.305 103 H CB -0.471 29.347 29.762 0.093 0.000 1.386 103 H HN 0.719 nan 8.280 nan 0.000 0.551 104 E N 0.779 120.790 120.200 -0.315 0.000 2.160 104 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 104 E C 2.010 178.706 176.600 0.160 0.000 0.991 104 E CA 1.255 57.634 56.400 -0.036 0.000 0.810 104 E CB -0.148 29.451 29.700 -0.168 0.000 0.742 104 E HN 0.583 nan 8.360 nan 0.000 0.466 105 I N -0.036 120.594 120.570 0.100 0.000 2.248 105 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 105 I C 1.895 178.036 176.117 0.040 0.000 1.107 105 I CA 1.285 62.599 61.300 0.025 0.000 1.373 105 I CB -0.372 37.589 38.000 -0.065 0.000 1.055 105 I HN 0.255 nan 8.210 nan 0.000 0.418 106 W N 0.536 121.864 121.300 0.047 0.000 2.338 106 W HA -0.206 4.453 4.660 -0.001 0.000 0.304 106 W C 2.200 178.620 176.519 -0.164 0.000 1.212 106 W CA 1.395 58.700 57.345 -0.066 0.000 1.264 106 W CB -0.557 28.838 29.460 -0.108 0.000 1.142 106 W HN 0.245 nan 8.180 nan 0.000 0.512 107 H N -1.988 117.264 119.070 0.304 0.000 2.520 107 H HA 0.234 4.789 4.556 -0.001 0.000 0.284 107 H C 0.453 175.901 175.328 0.199 0.000 1.037 107 H CA -0.100 56.117 56.048 0.280 0.000 1.168 107 H CB -0.016 29.898 29.762 0.254 0.000 1.497 107 H HN -0.238 nan 8.280 nan 0.000 0.547 108 S N 0.293 116.052 115.700 0.098 0.000 2.505 108 S HA 0.252 4.722 4.470 -0.001 0.000 0.276 108 S C 1.680 176.061 174.600 -0.366 0.000 1.274 108 S CA -0.148 58.024 58.200 -0.046 0.000 1.053 108 S CB 0.847 64.025 63.200 -0.036 0.000 0.919 108 S HN 0.560 nan 8.310 nan 0.000 0.490 109 G N 3.306 111.932 108.800 -0.289 0.000 2.408 109 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.215 109 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.215 109 G C 1.279 176.080 174.900 -0.165 0.000 1.156 109 G CA 0.897 45.787 45.100 -0.351 0.000 0.793 109 G HN 0.715 nan 8.290 nan 0.000 0.535 110 T N 1.073 115.579 114.554 -0.081 0.000 2.746 110 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 110 T C 2.510 177.174 174.700 -0.061 0.000 1.039 110 T CA 1.337 63.413 62.100 -0.039 0.000 1.142 110 T CB -0.228 68.638 68.868 -0.003 0.000 0.866 110 T HN 0.058 nan 8.240 nan 0.000 0.444 111 V N 1.495 121.349 119.914 -0.100 0.000 2.548 111 V HA -0.064 4.056 4.120 -0.001 0.000 0.249 111 V C 2.839 178.855 176.094 -0.131 0.000 1.055 111 V CA 1.340 63.573 62.300 -0.111 0.000 1.065 111 V CB -1.115 30.631 31.823 -0.128 0.000 0.681 111 V HN 0.512 nan 8.190 nan 0.000 0.462 112 A N 0.230 122.936 122.820 -0.190 0.000 1.933 112 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 112 A C 2.427 179.955 177.584 -0.093 0.000 1.175 112 A CA 2.043 53.974 52.037 -0.176 0.000 0.628 112 A CB -0.678 18.148 19.000 -0.290 0.000 0.814 112 A HN 0.551 nan 8.150 nan 0.000 0.444 113 A N -0.151 122.630 122.820 -0.064 0.000 1.902 113 A HA 0.181 4.501 4.320 -0.001 0.000 0.217 113 A C 2.513 180.099 177.584 0.004 0.000 1.181 113 A CA 2.037 54.066 52.037 -0.013 0.000 0.623 113 A CB -1.018 17.983 19.000 0.003 0.000 0.818 113 A HN 1.027 nan 8.150 nan 0.000 0.443 114 A N 0.037 122.855 122.820 -0.003 0.000 1.877 114 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 114 A C 2.137 179.729 177.584 0.014 0.000 1.186 114 A CA 2.146 54.194 52.037 0.018 0.000 0.620 114 A CB -0.536 18.466 19.000 0.003 0.000 0.822 114 A HN 0.569 nan 8.150 nan 0.000 0.443 115 K N -0.922 119.458 120.400 -0.033 0.000 2.103 115 K HA -0.275 4.045 4.320 -0.001 0.000 0.207 115 K C 2.252 178.839 176.600 -0.022 0.000 1.048 115 K CA 1.878 58.145 56.287 -0.032 0.000 0.930 115 K CB -0.165 32.281 32.500 -0.091 0.000 0.716 115 K HN 0.396 nan 8.250 nan 0.000 0.444 116 Q N 0.252 120.014 119.800 -0.063 0.000 2.096 116 Q HA -0.089 4.251 4.340 -0.001 0.000 0.204 116 Q C 1.894 177.826 176.000 -0.113 0.000 0.982 116 Q CA 2.234 57.945 55.803 -0.154 0.000 0.850 116 Q CB -0.831 27.849 28.738 -0.096 0.000 0.901 116 Q HN 0.458 nan 8.270 nan 0.000 0.422 117 G N -1.037 107.797 108.800 0.057 0.000 2.418 117 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 117 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 117 G C 1.354 176.323 174.900 0.115 0.000 1.158 117 G CA 0.851 46.041 45.100 0.150 0.000 0.771 117 G HN 0.510 nan 8.290 nan 0.000 0.545 118 Y N 0.729 121.000 120.300 -0.048 0.000 2.242 118 Y HA 0.044 4.594 4.550 -0.000 0.000 0.291 118 Y C 2.594 178.450 175.900 -0.073 0.000 1.137 118 Y CA 0.982 59.045 58.100 -0.062 0.000 1.181 118 Y CB -0.031 38.388 38.460 -0.069 0.000 0.989 118 Y HN 0.088 nan 8.280 nan 0.000 0.527 119 L N -1.252 119.926 121.223 -0.074 0.000 2.265 119 L HA -0.218 4.121 4.340 -0.001 0.000 0.215 119 L C 1.245 177.988 176.870 -0.212 0.000 1.117 119 L CA 0.807 55.524 54.840 -0.205 0.000 0.782 119 L CB -0.374 41.494 42.059 -0.318 0.000 0.914 119 L HN 0.215 nan 8.230 nan 0.000 0.441 120 F N -0.395 119.504 119.950 -0.085 0.000 2.797 120 F HA 0.230 4.756 4.527 -0.001 0.000 0.302 120 F C 1.760 177.485 175.800 -0.126 0.000 1.130 120 F CA 0.389 58.337 58.000 -0.086 0.000 1.387 120 F CB -0.174 38.792 39.000 -0.056 0.000 1.107 120 F HN 0.126 nan 8.300 nan 0.000 0.577 121 G N 0.306 109.075 108.800 -0.053 0.000 2.157 121 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.239 121 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.239 121 G C 0.143 174.957 174.900 -0.145 0.000 0.982 121 G CA -0.021 44.989 45.100 -0.150 0.000 0.650 121 G HN 0.256 nan 8.290 nan 0.000 0.527 122 L N 0.523 121.689 121.223 -0.094 0.000 2.365 122 L HA 0.732 5.071 4.340 -0.001 0.000 0.267 122 L C 0.813 177.616 176.870 -0.113 0.000 1.033 122 L CA -0.993 53.800 54.840 -0.079 0.000 0.802 122 L CB 1.583 43.637 42.059 -0.008 0.000 1.267 122 L HN 0.084 nan 8.230 nan 0.000 0.457 123 S N 0.121 115.689 115.700 -0.220 0.000 2.610 123 S HA 0.755 5.224 4.470 -0.001 0.000 0.273 123 S C -0.246 174.137 174.600 -0.361 0.000 1.274 123 S CA -0.496 57.390 58.200 -0.523 0.000 1.023 123 S CB 1.535 64.052 63.200 -1.137 0.000 0.962 123 S HN 0.691 nan 8.310 nan 0.000 0.523 124 A N 0.960 123.604 122.820 -0.293 0.000 2.604 124 A HA 0.867 5.186 4.320 -0.001 0.000 0.295 124 A C -1.340 176.367 177.584 0.206 0.000 1.067 124 A CA -0.530 51.518 52.037 0.018 0.000 0.683 124 A CB 1.202 20.242 19.000 0.067 0.000 1.281 124 A HN 1.177 nan 8.150 nan 0.000 0.407 125 A N -0.102 122.852 122.820 0.222 0.000 2.549 125 A HA 0.948 5.268 4.320 -0.001 0.000 0.297 125 A C -0.380 177.232 177.584 0.048 0.000 1.061 125 A CA 0.067 52.170 52.037 0.111 0.000 0.690 125 A CB 1.338 20.406 19.000 0.113 0.000 1.287 125 A HN 2.539 nan 8.150 nan 0.000 0.402 126 A N 0.811 123.531 122.820 -0.166 0.000 2.337 126 A HA 0.883 5.203 4.320 -0.001 0.000 0.329 126 A C -1.319 176.100 177.584 -0.274 0.000 1.146 126 A CA -0.343 51.658 52.037 -0.060 0.000 0.800 126 A CB 0.432 19.392 19.000 -0.067 0.000 1.220 126 A HN 0.822 nan 8.150 nan 0.000 0.472 127 F N 0.899 120.843 119.950 -0.010 0.000 2.529 127 F HA 0.658 5.184 4.527 -0.001 0.000 0.320 127 F C 0.458 176.264 175.800 0.010 0.000 1.118 127 F CA -0.175 57.827 58.000 0.002 0.000 0.915 127 F CB 2.635 41.642 39.000 0.012 0.000 1.161 127 F HN 0.487 nan 8.300 nan 0.000 0.445 128 S N 1.171 116.963 115.700 0.154 0.000 2.588 128 S HA 0.824 5.294 4.470 -0.001 0.000 0.275 128 S C -1.399 173.262 174.600 0.100 0.000 1.130 128 S CA -0.871 57.395 58.200 0.111 0.000 0.855 128 S CB 2.461 65.687 63.200 0.045 0.000 1.116 128 S HN 0.273 nan 8.310 nan 0.000 0.472 129 V N 3.344 123.313 119.914 0.092 0.000 2.482 129 V HA 0.437 4.556 4.120 -0.001 0.000 0.295 129 V C -2.461 173.643 176.094 0.016 0.000 1.026 129 V CA -1.980 60.350 62.300 0.051 0.000 0.856 129 V CB 1.805 33.667 31.823 0.065 0.000 1.001 129 V HN 0.689 nan 8.190 nan 0.000 0.424 130 P HA 0.209 nan 4.420 nan 0.000 0.268 130 P C 0.193 177.476 177.300 -0.028 0.000 1.204 130 P CA 0.145 63.231 63.100 -0.022 0.000 0.768 130 P CB 1.625 33.299 31.700 -0.043 0.000 0.842 131 L N 1.728 122.942 121.223 -0.014 0.000 2.435 131 L HA 0.158 4.497 4.340 -0.001 0.000 0.195 131 L C 0.448 177.305 176.870 -0.022 0.000 1.072 131 L CA 0.136 54.965 54.840 -0.018 0.000 0.833 131 L CB -0.563 41.497 42.059 0.001 0.000 1.081 131 L HN 0.333 nan 8.230 nan 0.000 0.485 132 N N 1.103 119.797 118.700 -0.011 0.000 2.708 132 N HA -0.162 4.577 4.740 -0.001 0.000 0.255 132 N C 0.763 176.267 175.510 -0.010 0.000 1.046 132 N CA 0.949 53.993 53.050 -0.011 0.000 0.715 132 N CB -1.500 36.972 38.487 -0.025 0.000 0.895 132 N HN 0.628 nan 8.380 nan 0.000 0.545 133 G N -0.306 108.494 108.800 0.000 0.000 2.273 133 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.280 133 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.280 133 G C -0.139 174.758 174.900 -0.005 0.000 1.047 133 G CA 1.181 46.282 45.100 0.002 0.000 0.869 133 G HN 0.826 nan 8.290 nan 0.000 0.502 134 E N -1.776 118.419 120.200 -0.009 0.000 2.454 134 E HA 0.681 5.030 4.350 -0.001 0.000 0.279 134 E C -0.365 176.222 176.600 -0.022 0.000 1.029 134 E CA -0.525 55.864 56.400 -0.019 0.000 0.831 134 E CB 2.385 32.065 29.700 -0.034 0.000 1.405 134 E HN 0.772 nan 8.360 nan 0.000 0.463 135 V N -0.297 119.594 119.914 -0.037 0.000 2.680 135 V HA 0.722 4.842 4.120 -0.001 0.000 0.309 135 V C -2.469 173.544 176.094 -0.134 0.000 1.052 135 V CA -1.754 60.514 62.300 -0.053 0.000 0.908 135 V CB 1.088 32.903 31.823 -0.015 0.000 1.001 135 V HN 0.602 nan 8.190 nan 0.000 0.431 136 P HA 0.294 nan 4.420 nan 0.000 0.277 136 P C -1.232 175.737 177.300 -0.552 0.000 1.240 136 P CA 0.103 62.932 63.100 -0.453 0.000 0.798 136 P CB 1.188 32.485 31.700 -0.671 0.000 0.979 137 D N 1.273 121.434 120.400 -0.398 0.000 2.467 137 D HA 0.136 4.775 4.640 -0.001 0.000 0.220 137 D C 0.170 176.340 176.300 -0.217 0.000 1.103 137 D CA -0.618 53.245 54.000 -0.228 0.000 0.886 137 D CB -0.385 40.360 40.800 -0.091 0.000 1.025 137 D HN 0.039 nan 8.370 nan 0.000 0.514 138 F N 2.236 122.226 119.950 0.066 0.000 2.641 138 F HA 0.092 4.619 4.527 -0.001 0.000 0.298 138 F C 2.267 178.114 175.800 0.078 0.000 1.146 138 F CA 0.526 58.572 58.000 0.075 0.000 1.464 138 F CB -0.369 38.677 39.000 0.077 0.000 1.101 138 F HN 0.519 nan 8.300 nan 0.000 0.585 139 A N -0.084 122.848 122.820 0.187 0.000 1.903 139 A HA 0.138 4.457 4.320 -0.001 0.000 0.213 139 A C 2.567 180.223 177.584 0.120 0.000 1.185 139 A CA 1.303 53.424 52.037 0.140 0.000 0.628 139 A CB -1.267 17.791 19.000 0.097 0.000 0.830 139 A HN 0.348 nan 8.150 nan 0.000 0.446 140 G N -0.498 108.364 108.800 0.104 0.000 2.464 140 G HA2 0.001 3.961 3.960 -0.001 0.000 0.217 140 G HA3 0.001 3.961 3.960 -0.001 0.000 0.217 140 G C 1.446 176.468 174.900 0.202 0.000 1.138 140 G CA 0.701 45.873 45.100 0.121 0.000 0.793 140 G HN 0.389 nan 8.290 nan 0.000 0.539 141 L N -0.255 121.092 121.223 0.207 0.000 2.313 141 L HA 0.117 4.457 4.340 -0.001 0.000 0.214 141 L C 2.790 179.843 176.870 0.304 0.000 1.119 141 L CA 0.289 55.310 54.840 0.302 0.000 0.809 141 L CB -0.246 41.957 42.059 0.240 0.000 0.933 141 L HN 0.191 nan 8.230 nan 0.000 0.449 142 R N 0.823 121.456 120.500 0.222 0.000 2.113 142 R HA -0.215 4.124 4.340 -0.001 0.000 0.244 142 R C -0.454 175.911 176.300 0.107 0.000 1.142 142 R CA 2.136 58.333 56.100 0.160 0.000 0.953 142 R CB -1.146 29.227 30.300 0.121 0.000 0.860 142 R HN 0.206 nan 8.270 nan 0.000 0.438 143 P HA -0.174 nan 4.420 nan 0.000 0.215 143 P C 0.364 177.570 177.300 -0.156 0.000 1.157 143 P CA 1.617 64.636 63.100 -0.136 0.000 0.874 143 P CB -0.238 31.286 31.700 -0.293 0.000 0.790 144 W N -1.087 120.265 121.300 0.086 0.000 2.402 144 W HA -0.001 4.659 4.660 0.000 0.000 0.286 144 W C 2.253 178.842 176.519 0.117 0.000 1.221 144 W CA 0.302 57.708 57.345 0.101 0.000 1.257 144 W CB -0.979 28.546 29.460 0.108 0.000 1.120 144 W HN -0.114 nan 8.180 nan 0.000 0.551 145 L N -0.242 121.166 121.223 0.308 0.000 2.056 145 L HA -0.222 4.118 4.340 -0.001 0.000 0.207 145 L C 2.267 179.236 176.870 0.164 0.000 1.078 145 L CA 1.202 56.172 54.840 0.216 0.000 0.749 145 L CB -0.767 41.372 42.059 0.133 0.000 0.901 145 L HN 0.060 nan 8.230 nan 0.000 0.433 146 L N -0.870 120.449 121.223 0.159 0.000 2.017 146 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 146 L C 2.789 179.761 176.870 0.169 0.000 1.073 146 L CA 1.154 56.127 54.840 0.221 0.000 0.745 146 L CB -0.643 41.515 42.059 0.165 0.000 0.894 146 L HN 0.278 nan 8.230 nan 0.000 0.432 147 R N -0.002 120.547 120.500 0.081 0.000 2.094 147 R HA -0.189 4.150 4.340 -0.001 0.000 0.239 147 R C 2.231 178.513 176.300 -0.031 0.000 1.137 147 R CA 2.340 58.447 56.100 0.011 0.000 0.943 147 R CB -0.383 29.905 30.300 -0.020 0.000 0.850 147 R HN 0.278 nan 8.270 nan 0.000 0.433 148 T N 1.526 116.114 114.554 0.056 0.000 2.788 148 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 148 T C 1.822 176.511 174.700 -0.018 0.000 1.044 148 T CA 1.287 63.400 62.100 0.022 0.000 1.139 148 T CB -0.099 68.937 68.868 0.281 0.000 0.867 148 T HN 0.190 nan 8.240 nan 0.000 0.454 149 L N 0.484 121.694 121.223 -0.021 0.000 2.056 149 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 149 L C 2.736 179.371 176.870 -0.391 0.000 1.078 149 L CA 1.365 56.059 54.840 -0.243 0.000 0.749 149 L CB -0.472 41.294 42.059 -0.487 0.000 0.901 149 L HN 0.313 nan 8.230 nan 0.000 0.433 150 E N -0.584 119.488 120.200 -0.213 0.000 2.077 150 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 150 E C 2.071 178.629 176.600 -0.071 0.000 0.989 150 E CA 1.814 58.185 56.400 -0.049 0.000 0.800 150 E CB -0.045 29.726 29.700 0.118 0.000 0.746 150 E HN 0.443 nan 8.360 nan 0.000 0.452 151 T N 1.551 116.033 114.554 -0.121 0.000 2.622 151 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 151 T C 1.966 176.635 174.700 -0.052 0.000 1.047 151 T CA 0.994 63.025 62.100 -0.115 0.000 1.159 151 T CB -0.366 68.306 68.868 -0.326 0.000 0.863 151 T HN 0.090 nan 8.240 nan 0.000 0.422 152 L N 0.581 121.738 121.223 -0.110 0.000 2.043 152 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 152 L C 2.392 179.133 176.870 -0.216 0.000 1.075 152 L CA 1.234 55.933 54.840 -0.235 0.000 0.752 152 L CB -0.675 41.249 42.059 -0.225 0.000 0.891 152 L HN 0.278 nan 8.230 nan 0.000 0.432 153 L N -0.801 120.386 121.223 -0.060 0.000 2.549 153 L HA -0.122 4.218 4.340 -0.001 0.000 0.229 153 L C 2.529 179.447 176.870 0.080 0.000 1.158 153 L CA 0.609 55.489 54.840 0.067 0.000 0.842 153 L CB -0.406 41.659 42.059 0.010 0.000 0.952 153 L HN 0.250 nan 8.230 nan 0.000 0.452 154 R N -0.683 119.835 120.500 0.029 0.000 2.140 154 R HA 0.058 4.398 4.340 -0.001 0.000 0.213 154 R C 0.350 176.672 176.300 0.036 0.000 1.059 154 R CA -0.124 55.999 56.100 0.039 0.000 1.000 154 R CB -0.028 30.287 30.300 0.026 0.000 0.910 154 R HN 0.091 nan 8.270 nan 0.000 0.455 155 L N 2.325 123.547 121.223 -0.001 0.000 2.516 155 L HA -0.079 4.261 4.340 -0.001 0.000 0.288 155 L C 0.690 177.627 176.870 0.113 0.000 1.246 155 L CA 0.701 55.535 54.840 -0.010 0.000 0.844 155 L CB -0.066 41.900 42.059 -0.154 0.000 1.106 155 L HN 0.143 nan 8.230 nan 0.000 0.509 156 E N 2.866 123.118 120.200 0.087 0.000 2.344 156 E HA 0.163 4.512 4.350 -0.001 0.000 0.270 156 E C -0.477 176.246 176.600 0.204 0.000 1.021 156 E CA -0.463 56.003 56.400 0.111 0.000 0.887 156 E CB 0.556 30.291 29.700 0.059 0.000 0.997 156 E HN 0.398 nan 8.360 nan 0.000 0.429 157 R N 4.028 124.641 120.500 0.188 0.000 2.532 157 R HA 0.400 4.740 4.340 -0.001 0.000 0.272 157 R C -1.822 174.536 176.300 0.097 0.000 1.032 157 R CA -1.555 54.651 56.100 0.177 0.000 1.089 157 R CB 0.509 30.872 30.300 0.105 0.000 1.098 157 R HN 0.581 nan 8.270 nan 0.000 0.526 158 P HA 0.261 nan 4.420 nan 0.000 0.278 158 P C -1.218 176.248 177.300 0.277 0.000 1.258 158 P CA -0.285 62.843 63.100 0.047 0.000 0.811 158 P CB 0.666 32.328 31.700 -0.063 0.000 1.063 159 F N -0.885 119.243 119.950 0.296 0.000 2.664 159 F HA 0.732 5.259 4.527 -0.001 0.000 0.317 159 F C -1.818 174.015 175.800 0.055 0.000 1.108 159 F CA -1.673 56.435 58.000 0.179 0.000 0.957 159 F CB 1.007 40.067 39.000 0.100 0.000 1.365 159 F HN 0.163 nan 8.300 nan 0.000 0.475 160 L N 2.466 123.795 121.223 0.176 0.000 2.555 160 L HA 0.744 5.083 4.340 -0.001 0.000 0.264 160 L C -1.930 174.960 176.870 0.033 0.000 0.972 160 L CA -0.452 54.350 54.840 -0.064 0.000 0.876 160 L CB 1.490 43.154 42.059 -0.659 0.000 1.216 160 L HN 0.632 nan 8.230 nan 0.000 0.415 161 V N 3.771 123.755 119.914 0.118 0.000 2.604 161 V HA 0.558 4.678 4.120 -0.001 0.000 0.305 161 V C -0.446 175.575 176.094 -0.122 0.000 1.043 161 V CA -0.728 61.578 62.300 0.011 0.000 0.888 161 V CB 2.138 33.972 31.823 0.019 0.000 0.995 161 V HN 0.769 nan 8.190 nan 0.000 0.429 162 N N 2.973 121.586 118.700 -0.146 0.000 2.437 162 N HA 0.539 5.279 4.740 -0.001 0.000 0.259 162 N C -1.121 174.237 175.510 -0.254 0.000 0.983 162 N CA -0.177 52.756 53.050 -0.196 0.000 0.937 162 N CB 1.527 39.930 38.487 -0.141 0.000 1.122 162 N HN 0.424 nan 8.380 nan 0.000 0.499 163 V N 3.481 123.175 119.914 -0.366 0.000 2.459 163 V HA 0.480 4.599 4.120 -0.001 0.000 0.295 163 V C -0.490 175.486 176.094 -0.197 0.000 1.029 163 V CA -0.862 61.224 62.300 -0.357 0.000 0.874 163 V CB 1.421 32.887 31.823 -0.594 0.000 0.985 163 V HN 0.686 nan 8.190 nan 0.000 0.438 164 N N 3.823 122.436 118.700 -0.144 0.000 2.399 164 N HA 0.719 5.459 4.740 -0.001 0.000 0.284 164 N C -1.439 174.028 175.510 -0.072 0.000 1.025 164 N CA -0.444 52.559 53.050 -0.077 0.000 0.885 164 N CB 1.908 40.345 38.487 -0.083 0.000 1.339 164 N HN 0.499 nan 8.380 nan 0.000 0.487 165 L N 3.655 124.868 121.223 -0.017 0.000 2.305 165 L HA 0.584 4.923 4.340 -0.001 0.000 0.284 165 L C -2.050 174.768 176.870 -0.087 0.000 1.013 165 L CA -1.717 53.098 54.840 -0.042 0.000 0.819 165 L CB 1.289 43.381 42.059 0.055 0.000 1.227 165 L HN 0.392 nan 8.230 nan 0.000 0.417 166 P HA 0.109 nan 4.420 nan 0.000 0.272 166 P C 0.991 178.192 177.300 -0.165 0.000 1.240 166 P CA -0.394 62.602 63.100 -0.174 0.000 0.791 166 P CB 1.166 32.721 31.700 -0.241 0.000 0.978 167 L N 0.571 121.709 121.223 -0.142 0.000 1.997 167 L HA -0.164 4.176 4.340 -0.001 0.000 0.216 167 L C 1.518 178.311 176.870 -0.128 0.000 1.074 167 L CA 1.895 56.657 54.840 -0.130 0.000 0.763 167 L CB -0.552 41.437 42.059 -0.116 0.000 0.890 167 L HN 0.411 nan 8.230 nan 0.000 0.434 168 R N -0.329 120.078 120.500 -0.154 0.000 2.477 168 R HA 0.295 4.634 4.340 -0.001 0.000 0.285 168 R C -2.343 173.795 176.300 -0.271 0.000 1.415 168 R CA -1.761 54.255 56.100 -0.141 0.000 1.446 168 R CB 0.825 31.073 30.300 -0.087 0.000 1.110 168 R HN 0.021 nan 8.270 nan 0.000 0.590 169 P HA -0.069 nan 4.420 nan 0.000 0.268 169 P C -0.069 176.760 177.300 -0.785 0.000 1.208 169 P CA 0.153 62.690 63.100 -0.938 0.000 0.777 169 P CB 0.664 31.251 31.700 -1.856 0.000 0.875 170 K N 0.415 120.440 120.400 -0.625 0.000 2.553 170 K HA 0.535 4.855 4.320 -0.001 0.000 0.205 170 K C 0.345 177.017 176.600 0.120 0.000 1.168 170 K CA -0.499 55.703 56.287 -0.142 0.000 1.043 170 K CB 0.571 32.989 32.500 -0.136 0.000 0.967 170 K HN 0.538 nan 8.250 nan 0.000 0.585 171 G N 0.656 109.425 108.800 -0.051 0.000 2.322 171 G HA2 0.360 4.319 3.960 -0.001 0.000 0.295 171 G HA3 0.360 4.319 3.960 -0.001 0.000 0.295 171 G C -2.369 172.693 174.900 0.270 0.000 1.369 171 G CA -0.936 44.388 45.100 0.372 0.000 0.821 171 G HN 0.096 nan 8.290 nan 0.000 0.536 172 F N -0.154 119.850 119.950 0.090 0.000 2.576 172 F HA 0.893 5.420 4.527 -0.000 0.000 0.313 172 F C -1.175 174.530 175.800 -0.158 0.000 1.078 172 F CA -1.008 56.978 58.000 -0.023 0.000 0.921 172 F CB 1.895 40.913 39.000 0.031 0.000 1.232 172 F HN 0.462 nan 8.300 nan 0.000 0.459 173 L N 4.423 125.098 121.223 -0.914 0.000 2.493 173 L HA 0.269 4.609 4.340 -0.001 0.000 0.265 173 L C -1.661 174.757 176.870 -0.754 0.000 0.954 173 L CA -0.597 53.895 54.840 -0.578 0.000 0.844 173 L CB 2.152 44.010 42.059 -0.336 0.000 1.302 173 L HN 0.703 nan 8.230 nan 0.000 0.405 174 W N 2.399 123.539 121.300 -0.267 0.000 2.287 174 W HA 0.470 5.129 4.660 -0.001 0.000 0.313 174 W C 0.615 177.053 176.519 -0.135 0.000 1.267 174 W CA 0.103 57.345 57.345 -0.171 0.000 1.201 174 W CB 1.591 31.038 29.460 -0.022 0.000 1.196 174 W HN 0.413 nan 8.180 nan 0.000 0.536 175 T N 0.610 115.204 114.554 0.067 0.000 2.887 175 T HA 0.772 5.121 4.350 -0.001 0.000 0.292 175 T C -0.436 174.296 174.700 0.054 0.000 1.087 175 T CA -1.413 60.712 62.100 0.043 0.000 1.009 175 T CB 1.893 70.759 68.868 -0.004 0.000 1.203 175 T HN 0.535 nan 8.240 nan 0.000 0.518 176 R N 0.363 120.886 120.500 0.039 0.000 2.674 176 R HA 0.573 4.912 4.340 -0.001 0.000 0.266 176 R C -0.137 176.180 176.300 0.028 0.000 1.016 176 R CA -1.067 55.051 56.100 0.030 0.000 1.062 176 R CB 0.913 31.225 30.300 0.020 0.000 1.142 176 R HN 0.776 nan 8.270 nan 0.000 0.517 177 Q N 1.521 121.337 119.800 0.026 0.000 2.297 177 Q HA 0.049 4.389 4.340 -0.001 0.000 0.267 177 Q C -0.662 175.377 176.000 0.065 0.000 1.006 177 Q CA -0.111 55.714 55.803 0.038 0.000 0.896 177 Q CB 1.037 29.797 28.738 0.037 0.000 1.186 177 Q HN 0.653 nan 8.270 nan 0.000 0.392 178 S N 3.295 119.041 115.700 0.076 0.000 2.516 178 S HA 0.208 4.678 4.470 -0.001 0.000 0.282 178 S C -0.647 174.034 174.600 0.135 0.000 1.286 178 S CA -0.535 57.724 58.200 0.098 0.000 1.066 178 S CB 0.252 63.516 63.200 0.105 0.000 0.884 178 S HN 0.483 nan 8.310 nan 0.000 0.491 179 V N 7.729 127.719 119.914 0.128 0.000 2.340 179 V HA 0.456 4.576 4.120 -0.001 0.000 0.277 179 V C 0.083 176.262 176.094 0.142 0.000 1.017 179 V CA -0.616 61.779 62.300 0.159 0.000 0.820 179 V CB 0.906 32.810 31.823 0.134 0.000 1.028 179 V HN 0.835 nan 8.190 nan 0.000 0.436 180 R N 2.374 122.992 120.500 0.196 0.000 2.778 180 R HA 0.850 5.190 4.340 -0.001 0.000 0.277 180 R C -0.022 176.391 176.300 0.188 0.000 0.977 180 R CA -0.568 55.610 56.100 0.130 0.000 0.950 180 R CB 2.298 32.617 30.300 0.031 0.000 1.165 180 R HN 0.710 nan 8.270 nan 0.000 0.474 181 A N 1.886 124.754 122.820 0.080 0.000 2.351 181 A HA 0.419 4.739 4.320 -0.001 0.000 0.257 181 A C -1.110 176.514 177.584 0.066 0.000 1.087 181 A CA 0.069 52.168 52.037 0.104 0.000 0.798 181 A CB 0.319 19.340 19.000 0.035 0.000 1.033 181 A HN 0.657 nan 8.150 nan 0.000 0.488 182 Y N -0.698 119.583 120.300 -0.031 0.000 2.570 182 Y HA 0.483 5.033 4.550 0.001 0.000 0.345 182 Y C 0.305 176.182 175.900 -0.039 0.000 1.014 182 Y CA -0.520 57.557 58.100 -0.037 0.000 1.063 182 Y CB 1.913 40.331 38.460 -0.069 0.000 1.272 182 Y HN 0.756 nan 8.280 nan 0.000 0.477 183 E N 0.961 121.221 120.200 0.100 0.000 2.171 183 E HA 0.415 4.764 4.350 -0.001 0.000 0.271 183 E C -0.537 176.102 176.600 0.065 0.000 0.916 183 E CA -0.818 55.613 56.400 0.051 0.000 0.774 183 E CB 1.343 31.051 29.700 0.015 0.000 1.128 183 E HN 0.896 nan 8.360 nan 0.000 0.403 184 G N 2.309 111.126 108.800 0.027 0.000 2.361 184 G HA2 0.367 4.327 3.960 -0.001 0.000 0.260 184 G HA3 0.367 4.327 3.960 -0.001 0.000 0.260 184 G C -0.621 174.299 174.900 0.034 0.000 1.261 184 G CA -0.270 44.832 45.100 0.003 0.000 0.897 184 G HN 0.300 nan 8.290 nan 0.000 0.499 185 V N 3.461 123.413 119.914 0.063 0.000 2.447 185 V HA 0.321 4.441 4.120 -0.001 0.000 0.292 185 V C -0.420 175.790 176.094 0.193 0.000 1.021 185 V CA -0.640 61.725 62.300 0.109 0.000 0.850 185 V CB 1.760 33.648 31.823 0.107 0.000 1.005 185 V HN 0.544 nan 8.190 nan 0.000 0.426 186 V N 6.522 126.567 119.914 0.219 0.000 2.407 186 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 186 V C -0.587 175.703 176.094 0.326 0.000 1.018 186 V CA -0.437 62.083 62.300 0.367 0.000 0.842 186 V CB 1.819 33.857 31.823 0.357 0.000 0.996 186 V HN 0.681 nan 8.190 nan 0.000 0.426 187 I N 8.134 128.928 120.570 0.373 0.000 2.328 187 I HA 0.463 4.633 4.170 -0.001 0.000 0.287 187 I C -2.266 174.046 176.117 0.325 0.000 1.012 187 I CA -2.069 59.414 61.300 0.304 0.000 1.195 187 I CB 1.623 39.781 38.000 0.263 0.000 1.350 187 I HN 0.419 nan 8.210 nan 0.000 0.464 188 P HA 0.453 nan 4.420 nan 0.000 0.272 188 P C -0.029 177.185 177.300 -0.143 0.000 1.230 188 P CA -0.305 62.774 63.100 -0.036 0.000 0.788 188 P CB 0.869 32.527 31.700 -0.070 0.000 0.949 189 G N 0.100 108.563 108.800 -0.561 0.000 2.550 189 G HA2 0.591 4.551 3.960 -0.001 0.000 0.293 189 G HA3 0.591 4.551 3.960 -0.001 0.000 0.293 189 G C -1.985 172.042 174.900 -1.455 0.000 1.402 189 G CA -0.766 43.833 45.100 -0.836 0.000 0.784 189 G HN 0.520 nan 8.290 nan 0.000 0.482 190 E N -0.350 119.199 120.200 -1.085 0.000 2.367 190 E HA 0.563 4.913 4.350 -0.001 0.000 0.273 190 E C -1.345 175.161 176.600 -0.156 0.000 0.903 190 E CA -1.040 54.953 56.400 -0.680 0.000 0.764 190 E CB 2.348 31.859 29.700 -0.316 0.000 1.252 190 E HN 0.516 nan 8.360 nan 0.000 0.446 191 D N 0.348 120.832 120.400 0.140 0.000 2.451 191 D HA 0.144 4.784 4.640 -0.001 0.000 0.259 191 D C -1.578 174.781 176.300 0.099 0.000 1.201 191 D CA -2.268 51.887 54.000 0.259 0.000 1.028 191 D CB -0.092 40.836 40.800 0.214 0.000 1.095 191 D HN 0.233 nan 8.370 nan 0.000 0.539 192 P HA 0.015 nan 4.420 nan 0.000 0.269 192 P C 0.118 177.433 177.300 0.025 0.000 1.376 192 P CA 0.640 63.768 63.100 0.046 0.000 0.775 192 P CB -0.156 31.569 31.700 0.043 0.000 1.345 193 M N -2.560 117.053 119.600 0.021 0.000 2.314 193 M HA 0.261 4.741 4.480 -0.001 0.000 0.383 193 M C 1.142 177.438 176.300 -0.007 0.000 0.984 193 M CA 0.400 55.705 55.300 0.007 0.000 0.982 193 M CB 0.928 33.534 32.600 0.009 0.000 1.745 193 M HN 0.092 nan 8.290 nan 0.000 0.600 194 G N 1.670 110.460 108.800 -0.017 0.000 2.234 194 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.260 194 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.260 194 G C 0.180 175.040 174.900 -0.066 0.000 0.987 194 G CA -0.047 45.027 45.100 -0.044 0.000 0.625 194 G HN 0.445 nan 8.290 nan 0.000 0.532 195 R N 1.987 122.463 120.500 -0.041 0.000 2.522 195 R HA 0.335 4.674 4.340 -0.001 0.000 0.284 195 R C -2.083 174.153 176.300 -0.108 0.000 1.032 195 R CA -0.647 55.425 56.100 -0.046 0.000 1.049 195 R CB 0.460 30.759 30.300 -0.001 0.000 0.956 195 R HN 0.289 nan 8.270 nan 0.000 0.422 196 P HA 0.157 nan 4.420 nan 0.000 0.277 196 P C -1.058 176.069 177.300 -0.289 0.000 1.240 196 P CA -0.093 62.800 63.100 -0.346 0.000 0.798 196 P CB 0.741 32.256 31.700 -0.308 0.000 0.979 197 F N -0.470 119.222 119.950 -0.429 0.000 2.779 197 F HA 0.648 5.175 4.527 -0.001 0.000 0.316 197 F C -2.009 173.415 175.800 -0.625 0.000 1.164 197 F CA -1.731 56.001 58.000 -0.447 0.000 0.924 197 F CB 0.642 39.425 39.000 -0.362 0.000 1.348 197 F HN 0.145 nan 8.300 nan 0.000 0.467 198 Y N 0.025 120.391 120.300 0.111 0.000 2.391 198 Y HA 0.472 5.021 4.550 -0.002 0.000 0.341 198 Y C -1.328 174.444 175.900 -0.214 0.000 0.965 198 Y CA -1.060 57.034 58.100 -0.011 0.000 1.067 198 Y CB 1.745 40.170 38.460 -0.058 0.000 1.199 198 Y HN 0.660 nan 8.280 nan 0.000 0.450 199 W N 3.773 125.172 121.300 0.166 0.000 2.351 199 W HA 0.510 5.171 4.660 0.000 0.000 0.311 199 W C -0.932 175.680 176.519 0.155 0.000 1.168 199 W CA -0.442 56.937 57.345 0.057 0.000 1.200 199 W CB 0.708 30.255 29.460 0.145 0.000 1.221 199 W HN 0.391 nan 8.180 nan 0.000 0.519 200 F N 3.024 123.198 119.950 0.374 0.000 2.404 200 F HA 0.526 5.052 4.527 -0.002 0.000 0.354 200 F C 0.658 176.581 175.800 0.206 0.000 1.122 200 F CA -1.067 57.064 58.000 0.219 0.000 1.080 200 F CB 1.314 40.387 39.000 0.121 0.000 1.131 200 F HN 0.436 nan 8.300 nan 0.000 0.471 201 A N 5.313 128.342 122.820 0.348 0.000 3.308 201 A HA 0.367 4.686 4.320 -0.001 0.000 0.275 201 A C -2.724 174.959 177.584 0.165 0.000 0.950 201 A CA -1.284 50.882 52.037 0.214 0.000 0.987 201 A CB -0.342 18.748 19.000 0.150 0.000 1.146 201 A HN 0.354 nan 8.150 nan 0.000 0.488 202 P HA 0.293 nan 4.420 nan 0.000 0.268 202 P C -0.590 176.867 177.300 0.262 0.000 1.205 202 P CA 0.218 63.420 63.100 0.170 0.000 0.771 202 P CB 0.729 32.485 31.700 0.093 0.000 0.858 203 R N 2.543 123.167 120.500 0.206 0.000 2.686 203 R HA 0.640 4.979 4.340 -0.001 0.000 0.283 203 R C -2.810 173.315 176.300 -0.292 0.000 0.978 203 R CA -2.545 53.581 56.100 0.044 0.000 0.897 203 R CB 1.416 31.719 30.300 0.005 0.000 1.192 203 R HN 0.225 nan 8.270 nan 0.000 0.457 204 P HA 0.023 nan 4.420 nan 0.000 0.269 204 P C 0.492 177.572 177.300 -0.366 0.000 1.209 204 P CA -0.287 62.273 63.100 -0.900 0.000 0.776 204 P CB 0.977 32.269 31.700 -0.680 0.000 0.876 205 L N 0.653 121.713 121.223 -0.271 0.000 2.376 205 L HA -0.064 4.275 4.340 -0.001 0.000 0.219 205 L C 0.986 177.799 176.870 -0.095 0.000 1.133 205 L CA 1.361 56.122 54.840 -0.131 0.000 0.816 205 L CB -0.718 41.291 42.059 -0.083 0.000 0.933 205 L HN 0.524 nan 8.230 nan 0.000 0.449 206 K N -1.810 118.528 120.400 -0.103 0.000 2.533 206 K HA 0.419 4.739 4.320 -0.001 0.000 0.284 206 K C -0.913 175.660 176.600 -0.046 0.000 1.025 206 K CA -0.845 55.407 56.287 -0.058 0.000 0.900 206 K CB 0.831 33.309 32.500 -0.037 0.000 1.519 206 K HN -0.196 nan 8.250 nan 0.000 0.432 207 E N 0.405 120.599 120.200 -0.010 0.000 2.390 207 E HA 0.389 4.738 4.350 -0.001 0.000 0.261 207 E C -0.302 176.327 176.600 0.049 0.000 1.076 207 E CA -0.570 55.844 56.400 0.023 0.000 0.905 207 E CB 0.862 30.592 29.700 0.050 0.000 0.984 207 E HN 0.638 nan 8.360 nan 0.000 0.427 208 A N 2.918 125.793 122.820 0.092 0.000 2.546 208 A HA -0.038 4.281 4.320 -0.001 0.000 0.243 208 A C 0.147 177.816 177.584 0.141 0.000 1.063 208 A CA 0.272 52.386 52.037 0.129 0.000 0.757 208 A CB 0.068 19.177 19.000 0.181 0.000 0.991 208 A HN 0.563 nan 8.150 nan 0.000 0.503 209 E N 1.448 121.675 120.200 0.046 0.000 2.349 209 E HA 0.163 4.512 4.350 -0.001 0.000 0.262 209 E C -0.298 176.127 176.600 -0.290 0.000 1.088 209 E CA -0.389 55.955 56.400 -0.094 0.000 0.899 209 E CB 0.678 30.325 29.700 -0.089 0.000 1.044 209 E HN 0.738 nan 8.360 nan 0.000 0.420 210 E N 0.026 119.810 120.200 -0.693 0.000 2.413 210 E HA 0.099 4.448 4.350 -0.001 0.000 0.263 210 E C 0.688 176.928 176.600 -0.600 0.000 1.015 210 E CA 0.618 56.227 56.400 -1.320 0.000 0.916 210 E CB 0.413 29.396 29.700 -1.196 0.000 0.947 210 E HN 0.837 nan 8.360 nan 0.000 0.440 211 G N 2.549 111.102 108.800 -0.412 0.000 2.195 211 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.246 211 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.246 211 G C 0.443 175.362 174.900 0.031 0.000 0.984 211 G CA 0.366 45.406 45.100 -0.100 0.000 0.633 211 G HN 0.678 nan 8.290 nan 0.000 0.525 212 T N -0.874 113.736 114.554 0.093 0.000 2.918 212 T HA 0.522 4.872 4.350 -0.001 0.000 0.283 212 T C 1.408 176.201 174.700 0.155 0.000 1.001 212 T CA 0.530 62.697 62.100 0.111 0.000 1.041 212 T CB 1.686 70.619 68.868 0.109 0.000 1.028 212 T HN 0.229 nan 8.240 nan 0.000 0.511 213 D N 1.460 121.907 120.400 0.077 0.000 2.116 213 D HA -0.245 4.395 4.640 -0.001 0.000 0.193 213 D C 1.892 178.220 176.300 0.047 0.000 0.998 213 D CA 1.237 55.255 54.000 0.031 0.000 0.836 213 D CB -0.401 40.390 40.800 -0.016 0.000 0.951 213 D HN 0.671 nan 8.370 nan 0.000 0.449 214 R N -0.918 119.625 120.500 0.072 0.000 2.096 214 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 214 R C 2.254 178.605 176.300 0.085 0.000 1.127 214 R CA 1.437 57.573 56.100 0.061 0.000 0.968 214 R CB -0.541 29.806 30.300 0.079 0.000 0.861 214 R HN 0.375 nan 8.270 nan 0.000 0.440 215 W N 0.590 121.885 121.300 -0.008 0.000 2.379 215 W HA -0.071 4.588 4.660 -0.002 0.000 0.307 215 W C 2.022 178.552 176.519 0.018 0.000 1.200 215 W CA 1.807 59.153 57.345 0.003 0.000 1.297 215 W CB -0.375 29.094 29.460 0.014 0.000 1.140 215 W HN 0.170 nan 8.180 nan 0.000 0.507 216 A N 0.392 123.322 122.820 0.183 0.000 1.883 216 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 216 A C 2.117 179.613 177.584 -0.147 0.000 1.186 216 A CA 3.082 55.161 52.037 0.070 0.000 0.624 216 A CB -1.666 17.438 19.000 0.174 0.000 0.822 216 A HN 0.597 nan 8.150 nan 0.000 0.444 217 V N -2.329 117.501 119.914 -0.139 0.000 2.407 217 V HA -0.063 4.057 4.120 -0.001 0.000 0.248 217 V C 2.502 178.430 176.094 -0.278 0.000 1.055 217 V CA 1.928 64.112 62.300 -0.193 0.000 1.049 217 V CB -1.497 30.245 31.823 -0.136 0.000 0.662 217 V HN 0.542 nan 8.190 nan 0.000 0.455 218 A N -0.349 122.295 122.820 -0.293 0.000 1.972 218 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 218 A C 2.126 179.427 177.584 -0.472 0.000 1.169 218 A CA 1.683 53.524 52.037 -0.327 0.000 0.635 218 A CB -0.512 18.314 19.000 -0.291 0.000 0.810 218 A HN 0.608 nan 8.150 nan 0.000 0.446 219 Q N -1.380 118.012 119.800 -0.680 0.000 2.444 219 Q HA 0.167 4.506 4.340 -0.001 0.000 0.206 219 Q C 1.167 176.578 176.000 -0.983 0.000 0.948 219 Q CA 0.756 56.044 55.803 -0.857 0.000 0.946 219 Q CB 0.021 28.099 28.738 -1.100 0.000 1.027 219 Q HN 0.994 nan 8.270 nan 0.000 0.513 220 G N 0.558 108.927 108.800 -0.717 0.000 2.141 220 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.242 220 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.242 220 G C -0.296 174.207 174.900 -0.660 0.000 0.982 220 G CA -0.206 44.509 45.100 -0.642 0.000 0.662 220 G HN 0.215 nan 8.290 nan 0.000 0.527 221 F N -0.092 119.667 119.950 -0.319 0.000 2.425 221 F HA 0.641 5.167 4.527 -0.001 0.000 0.331 221 F C 0.894 176.493 175.800 -0.336 0.000 1.085 221 F CA -1.424 56.386 58.000 -0.316 0.000 1.028 221 F CB 1.587 40.444 39.000 -0.239 0.000 1.177 221 F HN -0.051 nan 8.300 nan 0.000 0.487 222 V N 2.015 121.843 119.914 -0.144 0.000 2.521 222 V HA 0.138 4.258 4.120 -0.001 0.000 0.286 222 V C 0.243 176.102 176.094 -0.393 0.000 1.034 222 V CA -0.098 62.081 62.300 -0.202 0.000 1.045 222 V CB 0.994 32.810 31.823 -0.010 0.000 0.974 222 V HN 0.780 nan 8.190 nan 0.000 0.480 223 S N 4.620 120.123 115.700 -0.329 0.000 2.462 223 S HA 0.753 5.223 4.470 -0.001 0.000 0.294 223 S C -0.196 174.127 174.600 -0.462 0.000 1.144 223 S CA -0.195 57.775 58.200 -0.383 0.000 1.088 223 S CB 1.031 64.114 63.200 -0.196 0.000 1.009 223 S HN 1.085 nan 8.310 nan 0.000 0.484 224 A N 4.379 126.828 122.820 -0.618 0.000 2.340 224 A HA 0.637 4.956 4.320 -0.001 0.000 0.297 224 A C -0.314 177.139 177.584 -0.218 0.000 1.195 224 A CA -0.636 51.071 52.037 -0.550 0.000 0.769 224 A CB 1.025 19.409 19.000 -1.025 0.000 1.163 224 A HN 0.697 nan 8.150 nan 0.000 0.472 225 T N 5.870 120.366 114.554 -0.098 0.000 2.772 225 T HA 0.556 4.905 4.350 -0.001 0.000 0.288 225 T C -2.782 171.949 174.700 0.053 0.000 0.994 225 T CA -1.136 60.975 62.100 0.018 0.000 0.951 225 T CB 1.406 70.255 68.868 -0.032 0.000 0.933 225 T HN 0.527 nan 8.240 nan 0.000 0.447 226 P HA 0.308 nan 4.420 nan 0.000 0.276 226 P C -0.808 176.475 177.300 -0.028 0.000 1.243 226 P CA -0.385 62.754 63.100 0.066 0.000 0.768 226 P CB 0.849 32.582 31.700 0.054 0.000 0.856 227 L N 4.064 125.232 121.223 -0.092 0.000 2.334 227 L HA 0.596 4.936 4.340 -0.001 0.000 0.272 227 L C 1.262 178.022 176.870 -0.183 0.000 1.020 227 L CA -1.074 53.679 54.840 -0.145 0.000 0.812 227 L CB 1.481 43.429 42.059 -0.185 0.000 1.264 227 L HN 0.378 nan 8.230 nan 0.000 0.439 228 R N 1.745 122.150 120.500 -0.158 0.000 2.787 228 R HA 0.546 4.885 4.340 -0.001 0.000 0.271 228 R C -0.107 176.105 176.300 -0.146 0.000 0.993 228 R CA -0.858 55.164 56.100 -0.131 0.000 0.993 228 R CB 1.480 31.735 30.300 -0.076 0.000 1.155 228 R HN 0.589 nan 8.270 nan 0.000 0.486 229 L N -0.495 120.678 121.223 -0.083 0.000 2.408 229 L HA 0.142 4.481 4.340 -0.001 0.000 0.215 229 L C 0.421 177.254 176.870 -0.062 0.000 1.081 229 L CA 0.198 54.998 54.840 -0.067 0.000 0.840 229 L CB 0.065 42.142 42.059 0.029 0.000 1.002 229 L HN 0.695 nan 8.230 nan 0.000 0.468 230 D N 0.816 121.194 120.400 -0.037 0.000 2.317 230 D HA 0.125 4.764 4.640 -0.001 0.000 0.252 230 D C 0.665 176.951 176.300 -0.025 0.000 1.174 230 D CA 0.137 54.125 54.000 -0.020 0.000 0.866 230 D CB 1.606 42.404 40.800 -0.002 0.000 1.127 230 D HN 0.071 nan 8.370 nan 0.000 0.467 231 L N 2.552 123.772 121.223 -0.005 0.000 2.607 231 L HA 0.082 4.421 4.340 -0.001 0.000 0.228 231 L C 0.946 177.856 176.870 0.066 0.000 1.123 231 L CA 0.044 54.909 54.840 0.040 0.000 0.890 231 L CB 0.042 42.154 42.059 0.089 0.000 1.103 231 L HN 0.229 nan 8.230 nan 0.000 0.468 232 T N 0.670 115.248 114.554 0.040 0.000 2.902 232 T HA -0.048 4.302 4.350 -0.001 0.000 0.301 232 T C 0.192 174.915 174.700 0.038 0.000 1.012 232 T CA 0.058 62.181 62.100 0.037 0.000 1.151 232 T CB 0.777 69.659 68.868 0.024 0.000 0.946 232 T HN 0.024 nan 8.240 nan 0.000 0.542 233 D N 2.789 123.212 120.400 0.039 0.000 2.453 233 D HA 0.087 4.727 4.640 -0.001 0.000 0.223 233 D C 0.855 177.169 176.300 0.024 0.000 1.183 233 D CA -0.424 53.597 54.000 0.035 0.000 0.933 233 D CB 0.473 41.294 40.800 0.035 0.000 1.038 233 D HN 0.520 nan 8.370 nan 0.000 0.513 234 E N 0.922 121.134 120.200 0.020 0.000 2.510 234 E HA -0.116 4.234 4.350 -0.001 0.000 0.202 234 E C 1.479 178.086 176.600 0.011 0.000 1.072 234 E CA 0.941 57.349 56.400 0.014 0.000 0.883 234 E CB 0.149 29.856 29.700 0.011 0.000 0.818 234 E HN 0.545 nan 8.360 nan 0.000 0.548 235 T N -2.392 112.170 114.554 0.013 0.000 3.086 235 T HA 0.133 4.482 4.350 -0.001 0.000 0.250 235 T C 1.199 175.905 174.700 0.009 0.000 1.074 235 T CA -0.294 61.812 62.100 0.010 0.000 0.988 235 T CB 0.256 69.129 68.868 0.010 0.000 0.988 235 T HN -0.004 nan 8.240 nan 0.000 0.530 236 R N 0.349 120.855 120.500 0.011 0.000 2.690 236 R HA 0.447 4.787 4.340 -0.001 0.000 0.419 236 R C 0.743 177.048 176.300 0.009 0.000 1.090 236 R CA -0.147 55.959 56.100 0.009 0.000 1.064 236 R CB 0.130 30.436 30.300 0.010 0.000 1.391 236 R HN 0.298 nan 8.270 nan 0.000 0.586 237 L N 0.205 121.433 121.223 0.008 0.000 2.418 237 L HA 0.023 4.363 4.340 -0.001 0.000 0.218 237 L C 0.703 177.576 176.870 0.005 0.000 1.125 237 L CA 1.259 56.104 54.840 0.007 0.000 0.835 237 L CB 0.186 42.249 42.059 0.007 0.000 0.953 237 L HN 0.177 nan 8.230 nan 0.000 0.454 238 Q N 0.710 120.513 119.800 0.005 0.000 3.048 238 Q HA 0.240 4.580 4.340 -0.001 0.000 0.337 238 Q C -2.180 173.821 176.000 0.003 0.000 0.845 238 Q CA -1.334 54.471 55.803 0.003 0.000 0.942 238 Q CB 1.029 29.769 28.738 0.003 0.000 1.454 238 Q HN 0.100 nan 8.270 nan 0.000 0.392 239 P HA -0.011 nan 4.420 nan 0.000 0.266 239 P C -0.397 176.904 177.300 0.002 0.000 1.195 239 P CA 0.115 63.217 63.100 0.003 0.000 0.768 239 P CB 1.044 32.746 31.700 0.003 0.000 0.838 240 T N 3.877 118.432 114.554 0.001 0.000 2.761 240 T HA 0.314 4.663 4.350 -0.001 0.000 0.296 240 T C 0.432 175.132 174.700 0.000 0.000 0.934 240 T CA -0.206 61.894 62.100 0.001 0.000 1.091 240 T CB -0.062 68.806 68.868 0.000 0.000 0.896 240 T HN 0.216 nan 8.240 nan 0.000 0.515 241 L N 2.765 123.988 121.223 -0.000 0.000 2.325 241 L HA 0.671 5.011 4.340 -0.001 0.000 0.279 241 L C 0.971 177.840 176.870 -0.001 0.000 1.054 241 L CA -1.159 53.681 54.840 -0.001 0.000 0.804 241 L CB 1.006 43.065 42.059 -0.001 0.000 1.200 241 L HN 0.624 nan 8.230 nan 0.000 0.436 242 A N 0.000 122.819 122.820 -0.001 0.000 2.254 242 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 242 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 242 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 242 A HN 0.000 nan 8.150 nan 0.000 0.486