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 1x7o_1_B DATA FIRST_RESID 19 DATA SEQUENCE NARFQQWQAL LGNRNKRTRA GEFLVXGVRP ISLAVEHGWP VRTLLYDGXX DATA SEQUENCE XLSKWARELL RTVRTEQIAX APDLLXELXX XXXXPPEVVA VVEXPADDLD DATA SEQUENCE RIPVREDFLG VLFDRPTSPG NIGSIIRSAD ALGAHGLIVA GHAADVYDPK DATA SEQUENCE SVRSSTGSLF SLPAVRVPSP GEVXDWVEAR RAAGTPIVLV GTDEHGDCDV DATA SEQUENCE FDFDFTQPTL LLIGNETAGL SNAWRTLCDY TVSIPXAGSA SSLNAANAAT DATA SEQUENCE AILYEAVRQR ISGRTA 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.557 175.510 0.078 0.000 1.280 19 N CA 0.000 53.083 53.050 0.055 0.000 0.885 19 N CB 0.000 38.523 38.487 0.059 0.000 1.341 20 A N 1.334 124.155 122.820 0.001 0.000 1.898 20 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 20 A C 1.916 179.409 177.584 -0.153 0.000 1.183 20 A CA 0.907 52.913 52.037 -0.052 0.000 0.622 20 A CB -0.108 18.853 19.000 -0.065 0.000 0.824 20 A HN 0.537 nan 8.150 nan 0.000 0.444 21 R N -1.790 118.562 120.500 -0.248 0.000 2.096 21 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 21 R C 1.971 177.798 176.300 -0.788 0.000 1.127 21 R CA 1.566 57.270 56.100 -0.661 0.000 0.968 21 R CB -0.487 29.343 30.300 -0.784 0.000 0.861 21 R HN 0.611 nan 8.270 nan 0.000 0.440 22 F N 2.022 121.798 119.950 -0.290 0.000 2.171 22 F HA -0.222 4.305 4.527 0.000 0.000 0.300 22 F C 2.187 178.024 175.800 0.061 0.000 1.090 22 F CA 1.541 59.618 58.000 0.128 0.000 1.293 22 F CB 0.081 39.181 39.000 0.167 0.000 1.013 22 F HN -0.016 nan 8.300 nan 0.000 0.486 23 Q N -0.463 119.324 119.800 -0.022 0.000 2.291 23 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 23 Q C 2.153 178.065 176.000 -0.147 0.000 0.970 23 Q CA 0.870 56.620 55.803 -0.088 0.000 0.876 23 Q CB -0.188 28.546 28.738 -0.006 0.000 0.935 23 Q HN 0.459 nan 8.270 nan 0.000 0.455 24 Q N -0.438 119.230 119.800 -0.220 0.000 2.096 24 Q HA -0.126 4.214 4.340 -0.000 0.000 0.197 24 Q C 1.547 177.477 176.000 -0.117 0.000 0.964 24 Q CA 1.005 56.678 55.803 -0.216 0.000 0.838 24 Q CB 0.107 28.634 28.738 -0.351 0.000 0.906 24 Q HN 0.518 nan 8.270 nan 0.000 0.444 25 W N 1.063 122.269 121.300 -0.157 0.000 2.425 25 W HA -0.068 4.591 4.660 -0.000 0.000 0.277 25 W C 1.972 178.336 176.519 -0.258 0.000 1.231 25 W CA 0.566 57.800 57.345 -0.186 0.000 1.248 25 W CB -0.545 28.800 29.460 -0.191 0.000 1.117 25 W HN 0.366 nan 8.180 nan 0.000 0.568 26 Q N -0.398 119.298 119.800 -0.173 0.000 2.245 26 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 26 Q C 2.193 178.144 176.000 -0.083 0.000 0.955 26 Q CA 1.328 56.998 55.803 -0.222 0.000 0.870 26 Q CB -0.070 28.451 28.738 -0.362 0.000 0.945 26 Q HN 0.066 nan 8.270 nan 0.000 0.461 27 A N -0.023 122.764 122.820 -0.055 0.000 2.169 27 A HA 0.037 4.357 4.320 -0.000 0.000 0.212 27 A C 1.749 179.342 177.584 0.016 0.000 1.153 27 A CA 0.131 52.157 52.037 -0.018 0.000 0.756 27 A CB -0.187 18.800 19.000 -0.022 0.000 0.813 27 A HN 0.338 nan 8.150 nan 0.000 0.471 28 L N -0.721 120.527 121.223 0.042 0.000 2.131 28 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 28 L C 2.284 179.201 176.870 0.079 0.000 1.092 28 L CA 1.005 55.894 54.840 0.083 0.000 0.759 28 L CB -0.424 41.719 42.059 0.139 0.000 0.903 28 L HN 0.429 nan 8.230 nan 0.000 0.435 29 L N -0.955 120.298 121.223 0.050 0.000 2.179 29 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 29 L C 2.557 179.447 176.870 0.034 0.000 1.096 29 L CA 1.016 55.883 54.840 0.044 0.000 0.779 29 L CB -0.718 41.353 42.059 0.021 0.000 0.922 29 L HN 0.253 nan 8.230 nan 0.000 0.443 30 G N 0.202 109.015 108.800 0.022 0.000 2.430 30 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 30 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 30 G C 0.362 175.274 174.900 0.019 0.000 1.146 30 G CA 0.458 45.568 45.100 0.015 0.000 0.793 30 G HN 0.614 nan 8.290 nan 0.000 0.537 31 N N -2.628 116.088 118.700 0.027 0.000 2.504 31 N HA 0.306 5.046 4.740 -0.000 0.000 0.268 31 N C 0.843 176.376 175.510 0.039 0.000 1.184 31 N CA -0.857 52.209 53.050 0.027 0.000 0.875 31 N CB 1.158 39.657 38.487 0.020 0.000 1.630 31 N HN 0.014 nan 8.380 nan 0.000 0.486 32 R N 1.372 121.896 120.500 0.039 0.000 2.096 32 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 32 R C 0.993 177.319 176.300 0.044 0.000 1.127 32 R CA 1.446 57.575 56.100 0.049 0.000 0.968 32 R CB -0.746 29.581 30.300 0.046 0.000 0.861 32 R HN 0.601 nan 8.270 nan 0.000 0.440 33 N N 0.926 119.646 118.700 0.034 0.000 2.069 33 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 33 N C 1.549 177.074 175.510 0.024 0.000 1.031 33 N CA 1.389 54.455 53.050 0.027 0.000 0.852 33 N CB -0.058 38.441 38.487 0.020 0.000 1.018 33 N HN 0.332 nan 8.380 nan 0.000 0.423 34 K N 0.948 121.363 120.400 0.025 0.000 2.155 34 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 34 K C 2.098 178.719 176.600 0.035 0.000 1.052 34 K CA 0.438 56.738 56.287 0.023 0.000 0.948 34 K CB 0.032 32.541 32.500 0.016 0.000 0.728 34 K HN 0.146 nan 8.250 nan 0.000 0.448 35 R N 0.388 120.918 120.500 0.050 0.000 2.097 35 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 35 R C 2.278 178.602 176.300 0.039 0.000 1.135 35 R CA 2.304 58.442 56.100 0.064 0.000 0.934 35 R CB -0.744 29.602 30.300 0.077 0.000 0.846 35 R HN 0.310 nan 8.270 nan 0.000 0.431 36 T N -1.286 113.285 114.554 0.029 0.000 3.085 36 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 36 T C 1.676 176.386 174.700 0.017 0.000 1.127 36 T CA 0.652 62.763 62.100 0.018 0.000 1.103 36 T CB -0.033 68.853 68.868 0.029 0.000 0.921 36 T HN 0.166 nan 8.240 nan 0.000 0.510 37 R N 0.948 121.460 120.500 0.019 0.000 2.161 37 R HA 0.362 4.702 4.340 -0.000 0.000 0.213 37 R C 2.288 178.597 176.300 0.015 0.000 1.055 37 R CA 0.851 56.959 56.100 0.014 0.000 0.996 37 R CB -0.276 30.030 30.300 0.010 0.000 0.901 37 R HN 0.406 nan 8.270 nan 0.000 0.456 38 A N -0.665 122.170 122.820 0.024 0.000 2.220 38 A HA 0.275 4.595 4.320 -0.000 0.000 0.211 38 A C 1.232 178.840 177.584 0.040 0.000 1.176 38 A CA 0.464 52.520 52.037 0.031 0.000 0.834 38 A CB -0.051 18.974 19.000 0.042 0.000 0.868 38 A HN 0.401 nan 8.150 nan 0.000 0.488 39 G N 0.442 109.262 108.800 0.033 0.000 2.305 39 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.287 39 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.287 39 G C -0.179 174.761 174.900 0.066 0.000 1.036 39 G CA 0.808 45.927 45.100 0.030 0.000 0.887 39 G HN 1.104 nan 8.290 nan 0.000 0.505 40 E N -1.481 118.779 120.200 0.100 0.000 2.430 40 E HA 0.814 5.164 4.350 -0.000 0.000 0.279 40 E C -0.489 176.270 176.600 0.265 0.000 1.003 40 E CA -1.357 55.144 56.400 0.167 0.000 0.801 40 E CB 1.644 31.412 29.700 0.114 0.000 1.313 40 E HN 0.917 nan 8.360 nan 0.000 0.459 41 F N -0.974 118.983 119.950 0.012 0.000 2.662 41 F HA 0.646 5.173 4.527 -0.000 0.000 0.312 41 F C -2.042 173.791 175.800 0.054 0.000 1.113 41 F CA -1.539 56.483 58.000 0.036 0.000 0.951 41 F CB 0.615 39.635 39.000 0.033 0.000 1.344 41 F HN 0.302 nan 8.300 nan 0.000 0.462 42 L N 2.596 123.865 121.223 0.077 0.000 2.312 42 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 42 L C 0.023 176.882 176.870 -0.018 0.000 1.070 42 L CA -0.568 54.239 54.840 -0.055 0.000 0.805 42 L CB 1.218 43.271 42.059 -0.010 0.000 1.174 42 L HN 0.667 nan 8.230 nan 0.000 0.434 46 V N 1.127 120.791 119.914 -0.416 0.000 2.392 46 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 46 V C 2.442 178.048 176.094 -0.812 0.000 1.059 46 V CA 2.435 64.338 62.300 -0.660 0.000 1.051 46 V CB -0.649 30.576 31.823 -0.998 0.000 0.658 46 V HN 0.744 nan 8.190 nan 0.000 0.455 47 R N 1.248 121.246 120.500 -0.837 0.000 2.057 47 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 47 R C 0.235 176.429 176.300 -0.176 0.000 1.136 47 R CA 1.794 57.550 56.100 -0.573 0.000 0.952 47 R CB -1.375 28.658 30.300 -0.445 0.000 0.848 47 R HN 0.489 nan 8.270 nan 0.000 0.430 48 P HA -0.133 nan 4.420 nan 0.000 0.215 48 P C 1.105 178.311 177.300 -0.156 0.000 1.153 48 P CA 1.358 64.468 63.100 0.018 0.000 0.853 48 P CB -0.045 31.711 31.700 0.094 0.000 0.788 49 I N -0.894 119.549 120.570 -0.211 0.000 2.226 49 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 49 I C 2.134 178.113 176.117 -0.230 0.000 1.100 49 I CA 1.518 62.651 61.300 -0.278 0.000 1.374 49 I CB -0.643 37.238 38.000 -0.199 0.000 1.057 49 I HN -0.053 nan 8.210 nan 0.000 0.413 50 S N 0.776 116.421 115.700 -0.091 0.000 2.382 50 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 50 S C 1.983 176.590 174.600 0.011 0.000 1.027 50 S CA 1.118 59.349 58.200 0.051 0.000 0.991 50 S CB -0.290 63.104 63.200 0.323 0.000 0.823 50 S HN 0.342 nan 8.310 nan 0.000 0.469 51 L N 1.064 122.284 121.223 -0.005 0.000 2.093 51 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 51 L C 2.775 179.611 176.870 -0.058 0.000 1.085 51 L CA 1.072 55.968 54.840 0.094 0.000 0.755 51 L CB -0.680 41.511 42.059 0.220 0.000 0.904 51 L HN 0.321 nan 8.230 nan 0.000 0.435 52 A N -0.266 122.170 122.820 -0.639 0.000 1.883 52 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 52 A C 2.321 179.797 177.584 -0.180 0.000 1.186 52 A CA 1.969 53.457 52.037 -0.915 0.000 0.624 52 A CB -0.852 17.345 19.000 -1.338 0.000 0.822 52 A HN 0.188 nan 8.150 nan 0.000 0.444 53 V N 0.074 119.907 119.914 -0.135 0.000 2.358 53 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 53 V C 2.528 178.637 176.094 0.026 0.000 1.047 53 V CA 2.232 64.522 62.300 -0.016 0.000 1.035 53 V CB -0.716 31.090 31.823 -0.029 0.000 0.658 53 V HN 0.810 nan 8.190 nan 0.000 0.452 54 E N -0.644 119.553 120.200 -0.004 0.000 2.153 54 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 54 E C 1.825 178.349 176.600 -0.128 0.000 0.988 54 E CA 1.168 57.521 56.400 -0.078 0.000 0.811 54 E CB -0.040 29.588 29.700 -0.120 0.000 0.746 54 E HN 0.700 nan 8.360 nan 0.000 0.466 55 H N -1.642 117.526 119.070 0.163 0.000 2.529 55 H HA 0.195 4.751 4.556 -0.000 0.000 0.277 55 H C 1.004 176.535 175.328 0.338 0.000 1.004 55 H CA 0.758 56.969 56.048 0.271 0.000 1.167 55 H CB 1.373 31.356 29.762 0.369 0.000 1.445 55 H HN 0.420 nan 8.280 nan 0.000 0.554 56 G N 0.518 109.518 108.800 0.333 0.000 2.176 56 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.232 56 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.232 56 G C -0.428 174.615 174.900 0.239 0.000 0.986 56 G CA -0.327 44.908 45.100 0.224 0.000 0.643 56 G HN 0.183 nan 8.290 nan 0.000 0.522 57 W N 2.022 123.379 121.300 0.095 0.000 2.368 57 W HA 0.550 5.210 4.660 -0.000 0.000 0.316 57 W C -1.882 174.655 176.519 0.028 0.000 1.375 57 W CA -2.068 55.334 57.345 0.096 0.000 1.261 57 W CB 0.155 29.699 29.460 0.141 0.000 1.298 57 W HN 0.001 nan 8.180 nan 0.000 0.539 58 P HA 0.021 nan 4.420 nan 0.000 0.267 58 P C -0.492 176.864 177.300 0.094 0.000 1.209 58 P CA -0.063 63.105 63.100 0.114 0.000 0.763 58 P CB 0.511 32.257 31.700 0.076 0.000 0.816 59 V N 6.100 126.039 119.914 0.042 0.000 2.304 59 V HA 0.191 4.311 4.120 -0.000 0.000 0.269 59 V C 1.581 177.679 176.094 0.006 0.000 1.036 59 V CA -0.081 62.216 62.300 -0.006 0.000 0.840 59 V CB 0.569 32.369 31.823 -0.038 0.000 1.036 59 V HN 0.501 nan 8.190 nan 0.000 0.466 60 R N 2.088 122.596 120.500 0.013 0.000 2.073 60 R HA 0.059 4.399 4.340 -0.000 0.000 0.229 60 R C 0.642 176.967 176.300 0.042 0.000 1.120 60 R CA 0.921 57.044 56.100 0.039 0.000 0.967 60 R CB 0.075 30.413 30.300 0.063 0.000 0.862 60 R HN 0.616 nan 8.270 nan 0.000 0.436 61 T N -0.327 114.231 114.554 0.008 0.000 2.903 61 T HA 0.500 4.850 4.350 -0.000 0.000 0.299 61 T C -1.875 172.774 174.700 -0.085 0.000 1.093 61 T CA -0.576 61.517 62.100 -0.011 0.000 1.002 61 T CB 2.020 70.901 68.868 0.022 0.000 1.127 61 T HN -0.129 nan 8.240 nan 0.000 0.488 62 L N 3.481 124.667 121.223 -0.062 0.000 2.485 62 L HA 0.564 4.904 4.340 -0.000 0.000 0.260 62 L C -1.485 175.386 176.870 0.002 0.000 0.998 62 L CA -0.324 54.489 54.840 -0.046 0.000 0.883 62 L CB 0.679 42.738 42.059 0.001 0.000 1.196 62 L HN 0.545 nan 8.230 nan 0.000 0.443 63 L N 5.375 126.536 121.223 -0.104 0.000 2.292 63 L HA 0.531 4.870 4.340 -0.000 0.000 0.284 63 L C -0.794 176.082 176.870 0.009 0.000 1.065 63 L CA -0.669 54.095 54.840 -0.127 0.000 0.806 63 L CB 0.787 42.678 42.059 -0.279 0.000 1.175 63 L HN 0.622 nan 8.230 nan 0.000 0.431 64 Y N -0.399 119.857 120.300 -0.074 0.000 2.534 64 Y HA 0.521 5.071 4.550 -0.000 0.000 0.345 64 Y C -0.889 174.990 175.900 -0.036 0.000 1.031 64 Y CA -1.711 56.357 58.100 -0.053 0.000 1.022 64 Y CB 1.120 39.555 38.460 -0.042 0.000 1.292 64 Y HN 0.509 nan 8.280 nan 0.000 0.459 65 D N 1.129 121.599 120.400 0.118 0.000 2.389 65 D HA 0.514 5.154 4.640 -0.000 0.000 0.247 65 D C 0.097 176.454 176.300 0.095 0.000 1.128 65 D CA 0.660 54.684 54.000 0.040 0.000 0.884 65 D CB 1.156 41.982 40.800 0.043 0.000 1.194 65 D HN 1.018 nan 8.370 nan 0.000 0.441 71 S N -0.623 115.098 115.700 0.035 0.000 2.614 71 S HA 0.262 4.732 4.470 -0.000 0.000 0.265 71 S C 1.120 175.762 174.600 0.070 0.000 1.303 71 S CA -0.337 57.894 58.200 0.053 0.000 1.000 71 S CB 1.152 64.389 63.200 0.062 0.000 0.935 71 S HN 0.232 nan 8.310 nan 0.000 0.551 72 K N 0.173 120.626 120.400 0.087 0.000 2.062 72 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 72 K C 1.817 178.491 176.600 0.124 0.000 1.051 72 K CA 0.902 57.232 56.287 0.072 0.000 0.941 72 K CB -0.308 32.218 32.500 0.043 0.000 0.719 72 K HN 0.762 nan 8.250 nan 0.000 0.440 73 W N 2.251 123.533 121.300 -0.030 0.000 2.355 73 W HA -0.085 4.575 4.660 -0.000 0.000 0.309 73 W C 2.233 178.725 176.519 -0.045 0.000 1.206 73 W CA 1.763 59.088 57.345 -0.034 0.000 1.284 73 W CB -0.603 28.841 29.460 -0.027 0.000 1.145 73 W HN 0.114 nan 8.180 nan 0.000 0.502 74 A N 0.653 123.608 122.820 0.226 0.000 1.933 74 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 74 A C 2.118 179.717 177.584 0.024 0.000 1.175 74 A CA 1.896 53.978 52.037 0.075 0.000 0.628 74 A CB -0.789 18.219 19.000 0.013 0.000 0.814 74 A HN 0.350 nan 8.150 nan 0.000 0.444 75 R N -0.958 119.554 120.500 0.019 0.000 2.075 75 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 75 R C 2.249 178.532 176.300 -0.028 0.000 1.126 75 R CA 1.484 57.562 56.100 -0.037 0.000 0.963 75 R CB -0.219 30.067 30.300 -0.024 0.000 0.858 75 R HN 0.591 nan 8.270 nan 0.000 0.435 76 E N 1.014 121.224 120.200 0.015 0.000 2.153 76 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 76 E C 1.743 178.350 176.600 0.013 0.000 0.988 76 E CA 1.024 57.424 56.400 -0.001 0.000 0.811 76 E CB -0.159 29.526 29.700 -0.026 0.000 0.746 76 E HN 0.253 nan 8.360 nan 0.000 0.466 77 L N -0.372 120.887 121.223 0.061 0.000 2.093 77 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 77 L C 1.911 178.766 176.870 -0.025 0.000 1.085 77 L CA 0.447 55.314 54.840 0.045 0.000 0.755 77 L CB -0.238 41.862 42.059 0.067 0.000 0.904 77 L HN 0.265 nan 8.230 nan 0.000 0.435 78 L N 0.097 121.274 121.223 -0.077 0.000 2.141 78 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 78 L C 2.244 179.063 176.870 -0.085 0.000 1.094 78 L CA 1.701 56.461 54.840 -0.133 0.000 0.763 78 L CB -0.964 40.930 42.059 -0.275 0.000 0.908 78 L HN 0.430 nan 8.230 nan 0.000 0.437 79 R N -2.981 117.481 120.500 -0.062 0.000 2.507 79 R HA 0.214 4.554 4.340 -0.000 0.000 0.298 79 R C 1.033 177.316 176.300 -0.029 0.000 0.999 79 R CA 0.210 56.284 56.100 -0.044 0.000 1.082 79 R CB -0.196 30.079 30.300 -0.043 0.000 1.246 79 R HN -0.066 nan 8.270 nan 0.000 0.553 80 T N -0.258 114.281 114.554 -0.024 0.000 3.019 80 T HA 0.176 4.526 4.350 -0.000 0.000 0.247 80 T C 0.165 174.859 174.700 -0.010 0.000 0.992 80 T CA 0.092 62.182 62.100 -0.016 0.000 1.036 80 T CB 0.648 69.508 68.868 -0.013 0.000 1.063 80 T HN -0.026 nan 8.240 nan 0.000 0.476 81 V N 5.516 125.423 119.914 -0.011 0.000 2.339 81 V HA 0.341 4.461 4.120 -0.000 0.000 0.261 81 V C -0.191 175.900 176.094 -0.005 0.000 1.058 81 V CA -0.741 61.555 62.300 -0.008 0.000 0.897 81 V CB 0.298 32.114 31.823 -0.012 0.000 1.052 81 V HN 0.292 nan 8.190 nan 0.000 0.480 82 R N 3.044 123.544 120.500 0.001 0.000 2.419 82 R HA 0.543 4.883 4.340 -0.000 0.000 0.305 82 R C -0.020 176.288 176.300 0.015 0.000 1.242 82 R CA -0.079 56.025 56.100 0.007 0.000 1.105 82 R CB 0.345 30.649 30.300 0.007 0.000 1.116 82 R HN 0.606 nan 8.270 nan 0.000 0.523 83 T N -0.527 114.038 114.554 0.019 0.000 2.645 83 T HA 0.160 4.510 4.350 -0.000 0.000 0.300 83 T C -1.175 173.549 174.700 0.041 0.000 1.210 83 T CA -0.675 61.441 62.100 0.027 0.000 1.034 83 T CB 1.307 70.188 68.868 0.020 0.000 1.537 83 T HN 0.606 nan 8.240 nan 0.000 0.492 84 E N 1.450 121.680 120.200 0.051 0.000 2.292 84 E HA 0.157 4.507 4.350 -0.000 0.000 0.265 84 E C -0.616 176.031 176.600 0.078 0.000 1.093 84 E CA 0.151 56.594 56.400 0.071 0.000 0.922 84 E CB 0.289 30.044 29.700 0.091 0.000 1.001 84 E HN 0.291 nan 8.360 nan 0.000 0.444 85 Q N 5.117 124.980 119.800 0.104 0.000 2.368 85 Q HA 0.398 4.737 4.340 -0.000 0.000 0.263 85 Q C -0.501 175.619 176.000 0.199 0.000 1.009 85 Q CA -0.418 55.492 55.803 0.177 0.000 0.818 85 Q CB 1.520 30.372 28.738 0.190 0.000 1.239 85 Q HN 0.543 nan 8.270 nan 0.000 0.464 86 I N 1.597 122.225 120.570 0.097 0.000 2.389 86 I HA 0.501 4.671 4.170 -0.000 0.000 0.288 86 I C 0.230 176.058 176.117 -0.482 0.000 0.999 86 I CA -0.857 60.397 61.300 -0.077 0.000 1.129 86 I CB 1.579 39.577 38.000 -0.003 0.000 1.288 86 I HN 0.569 nan 8.210 nan 0.000 0.444 90 P HA -0.135 nan 4.420 nan 0.000 0.218 90 P C 0.550 177.837 177.300 -0.020 0.000 1.146 90 P CA 1.815 64.900 63.100 -0.025 0.000 0.813 90 P CB 0.219 31.909 31.700 -0.016 0.000 0.778 91 D N -0.733 119.647 120.400 -0.034 0.000 2.084 91 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 91 D C 1.966 178.258 176.300 -0.012 0.000 0.990 91 D CA 1.047 55.032 54.000 -0.025 0.000 0.826 91 D CB -0.916 39.858 40.800 -0.043 0.000 0.971 91 D HN 0.172 nan 8.370 nan 0.000 0.453 92 L N 0.010 121.198 121.223 -0.059 0.000 2.156 92 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 92 L C 1.266 178.222 176.870 0.143 0.000 1.095 92 L CA 0.187 54.998 54.840 -0.047 0.000 0.770 92 L CB -0.360 41.455 42.059 -0.407 0.000 0.914 92 L HN 0.019 nan 8.230 nan 0.000 0.439 104 P HA 0.248 nan 4.420 nan 0.000 0.274 104 P C 0.086 177.376 177.300 -0.018 0.000 1.231 104 P CA -0.322 62.763 63.100 -0.024 0.000 0.790 104 P CB 1.822 33.506 31.700 -0.028 0.000 0.951 105 E N 0.393 120.578 120.200 -0.025 0.000 2.244 105 E HA 0.117 4.467 4.350 -0.000 0.000 0.196 105 E C -0.297 176.308 176.600 0.008 0.000 0.939 105 E CA 0.028 56.425 56.400 -0.005 0.000 0.884 105 E CB 0.293 29.988 29.700 -0.007 0.000 0.850 105 E HN 0.198 nan 8.360 nan 0.000 0.481 106 V N 1.448 121.347 119.914 -0.025 0.000 2.823 106 V HA 0.473 4.593 4.120 -0.000 0.000 0.312 106 V C -0.718 175.339 176.094 -0.062 0.000 1.072 106 V CA -0.960 61.327 62.300 -0.022 0.000 0.937 106 V CB 2.104 33.900 31.823 -0.045 0.000 1.013 106 V HN 0.097 nan 8.190 nan 0.000 0.430 107 V N 2.078 121.946 119.914 -0.077 0.000 2.668 107 V HA 0.788 4.908 4.120 -0.000 0.000 0.304 107 V C -0.062 175.932 176.094 -0.167 0.000 1.071 107 V CA -0.559 61.668 62.300 -0.122 0.000 0.894 107 V CB 1.778 33.522 31.823 -0.132 0.000 1.008 107 V HN 1.071 nan 8.190 nan 0.000 0.425 108 A N 3.933 126.646 122.820 -0.179 0.000 2.312 108 A HA 0.840 5.160 4.320 -0.000 0.000 0.326 108 A C -0.498 176.930 177.584 -0.260 0.000 1.172 108 A CA -0.575 51.339 52.037 -0.206 0.000 0.821 108 A CB 1.471 20.353 19.000 -0.196 0.000 1.166 108 A HN 0.763 nan 8.150 nan 0.000 0.493 109 V N 3.476 123.235 119.914 -0.259 0.000 2.353 109 V HA 0.307 4.427 4.120 -0.000 0.000 0.264 109 V C -0.197 175.777 176.094 -0.199 0.000 1.049 109 V CA -0.139 62.027 62.300 -0.224 0.000 0.896 109 V CB 0.721 32.469 31.823 -0.125 0.000 1.025 109 V HN 0.592 nan 8.190 nan 0.000 0.475 110 V N 4.541 124.238 119.914 -0.362 0.000 2.513 110 V HA 0.386 4.506 4.120 -0.000 0.000 0.299 110 V C 0.337 176.348 176.094 -0.140 0.000 1.035 110 V CA -0.748 61.372 62.300 -0.300 0.000 0.889 110 V CB 1.867 33.401 31.823 -0.481 0.000 0.988 110 V HN 0.900 nan 8.190 nan 0.000 0.440 114 A N 0.365 123.164 122.820 -0.035 0.000 2.466 114 A HA 0.319 4.639 4.320 -0.000 0.000 0.238 114 A C 0.170 177.754 177.584 0.001 0.000 1.074 114 A CA 0.058 52.090 52.037 -0.008 0.000 0.774 114 A CB -0.239 18.752 19.000 -0.016 0.000 1.015 114 A HN 0.440 nan 8.150 nan 0.000 0.498 115 D N 1.300 121.707 120.400 0.013 0.000 2.558 115 D HA 0.177 4.817 4.640 -0.000 0.000 0.221 115 D C -0.915 175.366 176.300 -0.032 0.000 1.143 115 D CA 0.570 54.570 54.000 0.001 0.000 1.010 115 D CB 0.271 41.080 40.800 0.014 0.000 1.068 115 D HN 0.570 nan 8.370 nan 0.000 0.511 116 D N 0.938 121.310 120.400 -0.047 0.000 2.303 116 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 116 D C 1.219 177.445 176.300 -0.123 0.000 1.068 116 D CA -0.584 53.379 54.000 -0.061 0.000 0.830 116 D CB 1.371 42.150 40.800 -0.035 0.000 1.109 116 D HN 0.062 nan 8.370 nan 0.000 0.496 117 L N 2.732 123.829 121.223 -0.211 0.000 2.456 117 L HA -0.021 4.318 4.340 -0.000 0.000 0.224 117 L C 0.988 177.627 176.870 -0.385 0.000 1.148 117 L CA 0.682 55.226 54.840 -0.493 0.000 0.825 117 L CB 0.016 41.557 42.059 -0.864 0.000 0.937 117 L HN 0.556 nan 8.230 nan 0.000 0.450 118 D N -0.422 119.928 120.400 -0.083 0.000 2.355 118 D HA -0.048 4.592 4.640 -0.000 0.000 0.218 118 D C 2.022 178.359 176.300 0.062 0.000 1.004 118 D CA 0.272 54.325 54.000 0.088 0.000 0.880 118 D CB 0.129 41.000 40.800 0.117 0.000 0.911 118 D HN 0.266 nan 8.370 nan 0.000 0.528 119 R N 0.329 120.831 120.500 0.004 0.000 2.127 119 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 119 R C 0.856 177.196 176.300 0.066 0.000 1.134 119 R CA 0.587 56.700 56.100 0.021 0.000 0.975 119 R CB 0.040 30.332 30.300 -0.013 0.000 0.865 119 R HN 0.173 nan 8.270 nan 0.000 0.447 120 I N 3.620 124.225 120.570 0.058 0.000 2.379 120 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 120 I C -1.990 174.279 176.117 0.253 0.000 1.063 120 I CA -2.099 59.295 61.300 0.158 0.000 1.351 120 I CB 0.922 38.994 38.000 0.120 0.000 1.410 120 I HN -0.131 nan 8.210 nan 0.000 0.505 121 P HA 0.166 nan 4.420 nan 0.000 0.280 121 P C -0.724 176.722 177.300 0.244 0.000 1.244 121 P CA -0.173 63.062 63.100 0.225 0.000 0.784 121 P CB 1.585 33.412 31.700 0.212 0.000 0.913 122 V N 5.243 125.218 119.914 0.102 0.000 2.409 122 V HA 0.399 4.519 4.120 -0.000 0.000 0.290 122 V C 0.538 176.597 176.094 -0.059 0.000 1.017 122 V CA -0.434 61.823 62.300 -0.072 0.000 0.841 122 V CB 1.266 32.835 31.823 -0.422 0.000 1.003 122 V HN 0.570 nan 8.190 nan 0.000 0.426 123 R N 2.412 122.899 120.500 -0.022 0.000 3.018 123 R HA 0.427 4.767 4.340 -0.000 0.000 0.243 123 R C 0.894 177.195 176.300 0.002 0.000 1.315 123 R CA -0.763 55.328 56.100 -0.016 0.000 1.039 123 R CB 1.092 31.397 30.300 0.008 0.000 1.315 123 R HN 0.681 nan 8.270 nan 0.000 0.492 124 E N 0.942 121.148 120.200 0.009 0.000 2.160 124 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 124 E C 0.643 177.270 176.600 0.046 0.000 0.991 124 E CA 1.848 58.261 56.400 0.021 0.000 0.810 124 E CB -0.339 29.371 29.700 0.015 0.000 0.742 124 E HN 0.617 nan 8.360 nan 0.000 0.466 125 D N 0.401 120.827 120.400 0.042 0.000 2.434 125 D HA -0.054 4.586 4.640 -0.000 0.000 0.232 125 D C -0.335 175.984 176.300 0.033 0.000 1.166 125 D CA -0.693 53.344 54.000 0.063 0.000 0.830 125 D CB -0.791 40.071 40.800 0.104 0.000 0.960 125 D HN 0.138 nan 8.370 nan 0.000 0.497 126 F N 1.593 121.461 119.950 -0.137 0.000 2.623 126 F HA 0.181 4.708 4.527 -0.000 0.000 0.383 126 F C -0.338 175.471 175.800 0.016 0.000 1.077 126 F CA -0.176 57.704 58.000 -0.199 0.000 1.268 126 F CB 0.473 39.409 39.000 -0.106 0.000 1.053 126 F HN 0.031 nan 8.300 nan 0.000 0.571 127 L N 6.618 127.448 121.223 -0.656 0.000 2.541 127 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 127 L C -0.606 175.941 176.870 -0.538 0.000 0.966 127 L CA -0.169 54.433 54.840 -0.395 0.000 0.871 127 L CB 1.118 43.173 42.059 -0.007 0.000 1.232 127 L HN 0.827 nan 8.230 nan 0.000 0.408 128 G N 3.252 111.689 108.800 -0.606 0.000 2.642 128 G HA2 0.712 4.672 3.960 -0.000 0.000 0.293 128 G HA3 0.712 4.672 3.960 -0.000 0.000 0.293 128 G C -1.752 173.071 174.900 -0.129 0.000 1.341 128 G CA -0.449 44.451 45.100 -0.334 0.000 0.916 128 G HN 0.290 nan 8.290 nan 0.000 0.474 129 V N 0.230 120.108 119.914 -0.061 0.000 2.735 129 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 129 V C -0.703 175.355 176.094 -0.061 0.000 1.061 129 V CA -0.764 61.484 62.300 -0.087 0.000 0.913 129 V CB 1.897 33.644 31.823 -0.127 0.000 1.005 129 V HN 0.730 nan 8.190 nan 0.000 0.428 130 L N 3.995 125.143 121.223 -0.125 0.000 2.376 130 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 130 L C -1.631 175.164 176.870 -0.126 0.000 0.987 130 L CA -0.406 54.344 54.840 -0.150 0.000 0.828 130 L CB 1.396 43.241 42.059 -0.357 0.000 1.249 130 L HN 0.604 nan 8.230 nan 0.000 0.409 131 F N 4.247 124.098 119.950 -0.164 0.000 2.332 131 F HA 0.294 4.821 4.527 -0.000 0.000 0.368 131 F C -0.053 175.697 175.800 -0.082 0.000 1.110 131 F CA -1.439 56.483 58.000 -0.129 0.000 1.087 131 F CB 0.780 39.724 39.000 -0.093 0.000 1.235 131 F HN 0.489 nan 8.300 nan 0.000 0.470 132 D N 5.430 125.964 120.400 0.223 0.000 2.352 132 D HA 0.207 4.846 4.640 -0.000 0.000 0.245 132 D C 0.360 176.741 176.300 0.136 0.000 1.224 132 D CA 0.206 54.328 54.000 0.203 0.000 0.879 132 D CB 0.164 41.082 40.800 0.197 0.000 1.057 132 D HN 0.678 nan 8.370 nan 0.000 0.491 133 R N 1.689 122.222 120.500 0.057 0.000 3.423 133 R HA -0.112 4.228 4.340 -0.000 0.000 0.271 133 R C -2.130 174.050 176.300 -0.200 0.000 1.093 133 R CA 0.476 56.555 56.100 -0.035 0.000 0.730 133 R CB -1.646 28.682 30.300 0.046 0.000 1.190 133 R HN 0.519 nan 8.270 nan 0.000 0.437 134 P HA -0.053 nan 4.420 nan 0.000 0.266 134 P C 0.773 177.839 177.300 -0.390 0.000 1.195 134 P CA 0.546 63.229 63.100 -0.694 0.000 0.768 134 P CB 0.997 31.822 31.700 -1.459 0.000 0.838 135 T N -2.014 112.375 114.554 -0.274 0.000 3.014 135 T HA 0.064 4.414 4.350 -0.000 0.000 0.250 135 T C 0.853 175.458 174.700 -0.159 0.000 1.060 135 T CA 0.104 62.087 62.100 -0.195 0.000 1.040 135 T CB -0.104 68.686 68.868 -0.130 0.000 0.971 135 T HN 0.392 nan 8.240 nan 0.000 0.497 136 S N 2.470 118.076 115.700 -0.158 0.000 2.448 136 S HA 0.461 4.931 4.470 -0.000 0.000 0.320 136 S C -2.044 172.491 174.600 -0.109 0.000 1.071 136 S CA -1.704 56.438 58.200 -0.095 0.000 1.113 136 S CB 1.463 64.641 63.200 -0.036 0.000 0.972 136 S HN -0.035 nan 8.310 nan 0.000 0.465 137 P HA 0.057 nan 4.420 nan 0.000 0.217 137 P C 1.649 178.917 177.300 -0.053 0.000 1.151 137 P CA 0.947 63.994 63.100 -0.088 0.000 0.828 137 P CB -0.160 31.496 31.700 -0.073 0.000 0.788 138 G N 0.162 108.942 108.800 -0.034 0.000 2.469 138 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 138 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 138 G C 1.581 176.487 174.900 0.010 0.000 1.136 138 G CA 0.845 45.936 45.100 -0.016 0.000 0.759 138 G HN 0.225 nan 8.290 nan 0.000 0.562 139 N N 0.485 119.213 118.700 0.047 0.000 2.188 139 N HA -0.001 4.739 4.740 -0.000 0.000 0.184 139 N C 2.232 177.876 175.510 0.223 0.000 1.018 139 N CA 0.576 53.714 53.050 0.146 0.000 0.858 139 N CB -0.198 38.456 38.487 0.277 0.000 0.989 139 N HN 0.384 nan 8.380 nan 0.000 0.426 140 I N 0.443 121.105 120.570 0.152 0.000 2.113 140 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 140 I C 2.425 178.558 176.117 0.026 0.000 1.070 140 I CA 1.475 62.850 61.300 0.125 0.000 1.332 140 I CB -0.726 37.247 38.000 -0.046 0.000 1.044 140 I HN 0.140 nan 8.210 nan 0.000 0.402 141 G N -0.576 108.203 108.800 -0.034 0.000 2.422 141 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 141 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 141 G C 1.780 176.646 174.900 -0.056 0.000 1.146 141 G CA 1.053 46.109 45.100 -0.073 0.000 0.769 141 G HN 0.370 nan 8.290 nan 0.000 0.547 142 S N 0.091 115.774 115.700 -0.028 0.000 2.368 142 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 142 S C 2.372 176.943 174.600 -0.050 0.000 1.030 142 S CA 0.982 59.162 58.200 -0.034 0.000 0.999 142 S CB -0.258 62.931 63.200 -0.019 0.000 0.844 142 S HN 0.369 nan 8.310 nan 0.000 0.459 143 I N 0.953 121.496 120.570 -0.046 0.000 2.394 143 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 143 I C 1.992 178.060 176.117 -0.081 0.000 1.136 143 I CA 0.855 62.101 61.300 -0.090 0.000 1.425 143 I CB -0.306 37.603 38.000 -0.151 0.000 1.079 143 I HN 0.330 nan 8.210 nan 0.000 0.425 144 I N 0.498 121.028 120.570 -0.068 0.000 2.226 144 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 144 I C 2.800 178.866 176.117 -0.085 0.000 1.100 144 I CA 1.325 62.574 61.300 -0.084 0.000 1.374 144 I CB -0.388 37.545 38.000 -0.112 0.000 1.057 144 I HN 0.188 nan 8.210 nan 0.000 0.413 145 R N 0.620 121.073 120.500 -0.078 0.000 2.073 145 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 145 R C 2.425 178.688 176.300 -0.060 0.000 1.134 145 R CA 2.004 58.064 56.100 -0.066 0.000 0.952 145 R CB -0.125 30.142 30.300 -0.057 0.000 0.850 145 R HN 0.199 nan 8.270 nan 0.000 0.433 146 S N 0.261 115.922 115.700 -0.066 0.000 2.368 146 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 146 S C 1.928 176.484 174.600 -0.074 0.000 1.029 146 S CA 1.071 59.231 58.200 -0.066 0.000 0.988 146 S CB -0.138 63.017 63.200 -0.075 0.000 0.838 146 S HN 0.567 nan 8.310 nan 0.000 0.462 147 A N 1.493 124.262 122.820 -0.086 0.000 1.902 147 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 147 A C 1.893 179.424 177.584 -0.089 0.000 1.181 147 A CA 1.977 53.958 52.037 -0.093 0.000 0.623 147 A CB -0.812 18.133 19.000 -0.091 0.000 0.818 147 A HN 0.483 nan 8.150 nan 0.000 0.443 148 D N -0.311 120.044 120.400 -0.076 0.000 2.084 148 D HA -0.026 4.614 4.640 -0.000 0.000 0.194 148 D C 2.071 178.338 176.300 -0.056 0.000 0.990 148 D CA 1.740 55.700 54.000 -0.067 0.000 0.826 148 D CB -0.238 40.527 40.800 -0.059 0.000 0.971 148 D HN 0.317 nan 8.370 nan 0.000 0.453 149 A N -0.139 122.654 122.820 -0.045 0.000 1.933 149 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 149 A C 1.977 179.541 177.584 -0.033 0.000 1.175 149 A CA 0.850 52.869 52.037 -0.030 0.000 0.628 149 A CB -0.528 18.458 19.000 -0.024 0.000 0.814 149 A HN 0.370 nan 8.150 nan 0.000 0.444 150 L N -0.740 120.455 121.223 -0.048 0.000 2.783 150 L HA 0.307 4.647 4.340 -0.000 0.000 0.236 150 L C 1.398 178.219 176.870 -0.082 0.000 1.225 150 L CA 0.323 55.135 54.840 -0.047 0.000 1.026 150 L CB -0.209 41.826 42.059 -0.040 0.000 1.314 150 L HN 0.536 nan 8.230 nan 0.000 0.489 151 G N 0.105 108.842 108.800 -0.105 0.000 2.155 151 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 151 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 151 G C 0.480 175.205 174.900 -0.292 0.000 0.983 151 G CA 0.208 45.206 45.100 -0.171 0.000 0.676 151 G HN 0.559 nan 8.290 nan 0.000 0.528 152 A N -0.588 122.101 122.820 -0.219 0.000 2.366 152 A HA 0.667 4.987 4.320 -0.000 0.000 0.249 152 A C 0.999 178.426 177.584 -0.262 0.000 1.084 152 A CA 0.497 52.414 52.037 -0.200 0.000 0.794 152 A CB 0.271 19.198 19.000 -0.123 0.000 1.034 152 A HN 0.512 nan 8.150 nan 0.000 0.491 153 H N 0.373 119.412 119.070 -0.051 0.000 2.750 153 H HA 0.312 4.868 4.556 -0.000 0.000 0.263 153 H C 0.841 176.226 175.328 0.095 0.000 0.964 153 H CA 0.798 56.878 56.048 0.055 0.000 1.205 153 H CB 0.865 30.714 29.762 0.145 0.000 1.454 153 H HN 0.820 nan 8.280 nan 0.000 0.503 154 G N 0.830 109.726 108.800 0.159 0.000 2.547 154 G HA2 0.380 4.340 3.960 -0.000 0.000 0.291 154 G HA3 0.380 4.340 3.960 -0.000 0.000 0.291 154 G C -2.304 172.624 174.900 0.047 0.000 1.471 154 G CA -0.695 44.475 45.100 0.116 0.000 0.798 154 G HN 0.047 nan 8.290 nan 0.000 0.504 155 L N 0.104 121.335 121.223 0.014 0.000 2.342 155 L HA 0.872 5.212 4.340 -0.000 0.000 0.271 155 L C -0.794 176.067 176.870 -0.015 0.000 1.008 155 L CA -1.064 53.772 54.840 -0.007 0.000 0.818 155 L CB 1.695 43.739 42.059 -0.024 0.000 1.296 155 L HN 0.484 nan 8.230 nan 0.000 0.427 156 I N 4.710 125.278 120.570 -0.004 0.000 2.436 156 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 156 I C -0.917 175.220 176.117 0.032 0.000 1.010 156 I CA -0.874 60.421 61.300 -0.008 0.000 1.098 156 I CB 2.025 40.026 38.000 0.002 0.000 1.266 156 I HN 0.205 nan 8.210 nan 0.000 0.434 157 V N 6.154 126.080 119.914 0.021 0.000 2.304 157 V HA 0.494 4.614 4.120 -0.000 0.000 0.269 157 V C 0.539 176.670 176.094 0.061 0.000 1.036 157 V CA -0.418 61.900 62.300 0.030 0.000 0.840 157 V CB 0.958 32.756 31.823 -0.041 0.000 1.036 157 V HN 0.803 nan 8.190 nan 0.000 0.466 158 A N 4.255 127.157 122.820 0.137 0.000 2.306 158 A HA 0.903 5.223 4.320 -0.000 0.000 0.314 158 A C 0.734 178.433 177.584 0.192 0.000 1.164 158 A CA 0.383 52.559 52.037 0.231 0.000 0.822 158 A CB 0.643 19.946 19.000 0.505 0.000 1.130 158 A HN 1.865 nan 8.150 nan 0.000 0.496 159 G N 0.224 109.113 108.800 0.148 0.000 2.760 159 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.246 159 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.246 159 G C -0.146 174.832 174.900 0.129 0.000 1.359 159 G CA -0.061 45.113 45.100 0.124 0.000 0.861 159 G HN 1.845 nan 8.290 nan 0.000 0.541 160 H N 0.784 119.857 119.070 0.005 0.000 3.327 160 H HA 0.429 4.985 4.556 -0.000 0.000 0.229 160 H C 0.781 176.088 175.328 -0.036 0.000 0.895 160 H CA 1.397 57.437 56.048 -0.013 0.000 1.380 160 H CB -0.660 29.095 29.762 -0.012 0.000 1.545 160 H HN 1.228 nan 8.280 nan 0.000 0.509 161 A N 3.854 126.694 122.820 0.033 0.000 2.350 161 A HA 0.806 5.126 4.320 -0.000 0.000 0.318 161 A C -0.195 177.299 177.584 -0.149 0.000 1.132 161 A CA -0.306 51.660 52.037 -0.118 0.000 0.811 161 A CB 0.974 19.917 19.000 -0.095 0.000 1.313 161 A HN 0.858 nan 8.150 nan 0.000 0.454 162 A N 0.256 122.958 122.820 -0.197 0.000 2.406 162 A HA 0.469 4.789 4.320 -0.000 0.000 0.243 162 A C -0.085 177.425 177.584 -0.124 0.000 1.082 162 A CA 0.025 51.971 52.037 -0.153 0.000 0.786 162 A CB -0.039 18.860 19.000 -0.169 0.000 1.029 162 A HN 0.801 nan 8.150 nan 0.000 0.495 163 D N 0.714 121.062 120.400 -0.086 0.000 2.264 163 D HA 0.301 4.941 4.640 -0.000 0.000 0.250 163 D C 1.119 177.334 176.300 -0.142 0.000 1.113 163 D CA -0.254 53.703 54.000 -0.071 0.000 0.871 163 D CB 1.333 42.133 40.800 -0.001 0.000 1.167 163 D HN 0.062 nan 8.370 nan 0.000 0.447 164 V N 3.879 123.642 119.914 -0.251 0.000 2.469 164 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 164 V C 0.996 176.793 176.094 -0.494 0.000 1.064 164 V CA 1.532 63.575 62.300 -0.428 0.000 1.066 164 V CB -0.729 30.710 31.823 -0.639 0.000 0.667 164 V HN 0.619 nan 8.190 nan 0.000 0.461 165 Y N -0.874 119.294 120.300 -0.219 0.000 2.493 165 Y HA 0.271 4.821 4.550 -0.000 0.000 0.275 165 Y C 1.015 176.847 175.900 -0.112 0.000 1.183 165 Y CA -1.054 56.864 58.100 -0.303 0.000 1.258 165 Y CB -0.400 37.791 38.460 -0.448 0.000 1.108 165 Y HN 0.192 nan 8.280 nan 0.000 0.521 166 D N 2.551 122.962 120.400 0.018 0.000 2.488 166 D HA -0.056 4.584 4.640 -0.000 0.000 0.238 166 D C -1.448 174.871 176.300 0.031 0.000 1.138 166 D CA -0.912 53.100 54.000 0.020 0.000 0.873 166 D CB 1.506 42.292 40.800 -0.023 0.000 1.183 166 D HN 0.084 nan 8.370 nan 0.000 0.458 167 P HA -0.175 nan 4.420 nan 0.000 0.216 167 P C 0.875 178.186 177.300 0.018 0.000 1.150 167 P CA 1.448 64.580 63.100 0.054 0.000 0.843 167 P CB 0.339 32.067 31.700 0.047 0.000 0.787 168 K N -0.419 119.981 120.400 -0.001 0.000 2.148 168 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 168 K C 2.539 179.121 176.600 -0.030 0.000 1.050 168 K CA 1.275 57.554 56.287 -0.015 0.000 0.942 168 K CB -0.602 31.887 32.500 -0.019 0.000 0.724 168 K HN 0.051 nan 8.250 nan 0.000 0.446 169 S N 0.136 115.808 115.700 -0.046 0.000 2.345 169 S HA -0.101 4.369 4.470 -0.000 0.000 0.219 169 S C 1.971 176.517 174.600 -0.091 0.000 1.031 169 S CA 1.094 59.247 58.200 -0.078 0.000 0.984 169 S CB -0.266 62.862 63.200 -0.119 0.000 0.874 169 S HN 0.047 nan 8.310 nan 0.000 0.451 170 V N 2.991 122.863 119.914 -0.069 0.000 2.231 170 V HA -0.243 3.876 4.120 -0.000 0.000 0.250 170 V C 2.722 178.787 176.094 -0.048 0.000 1.058 170 V CA 2.506 64.772 62.300 -0.056 0.000 1.022 170 V CB -1.005 30.872 31.823 0.089 0.000 0.640 170 V HN 0.532 nan 8.190 nan 0.000 0.445 171 R N 0.770 121.261 120.500 -0.015 0.000 2.112 171 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 171 R C 2.495 178.775 176.300 -0.033 0.000 1.137 171 R CA 2.456 58.546 56.100 -0.017 0.000 0.944 171 R CB -0.491 29.803 30.300 -0.010 0.000 0.857 171 R HN 0.693 nan 8.270 nan 0.000 0.435 172 S N -0.407 115.268 115.700 -0.040 0.000 2.489 172 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 172 S C 1.928 176.493 174.600 -0.057 0.000 0.995 172 S CA 0.919 59.094 58.200 -0.042 0.000 0.934 172 S CB -0.048 63.131 63.200 -0.035 0.000 0.771 172 S HN 0.529 nan 8.310 nan 0.000 0.522 173 S N 0.964 116.614 115.700 -0.083 0.000 2.423 173 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 173 S C 0.924 175.473 174.600 -0.085 0.000 1.014 173 S CA 1.031 59.165 58.200 -0.109 0.000 0.965 173 S CB -1.404 61.685 63.200 -0.186 0.000 0.785 173 S HN 0.566 nan 8.310 nan 0.000 0.495 174 T N 1.252 115.770 114.554 -0.061 0.000 3.970 174 T HA -0.066 4.284 4.350 -0.000 0.000 0.361 174 T C 1.092 175.787 174.700 -0.007 0.000 0.758 174 T CA 0.955 63.037 62.100 -0.030 0.000 1.940 174 T CB -2.220 66.634 68.868 -0.024 0.000 1.821 174 T HN 1.766 nan 8.240 nan 0.000 0.818 175 G N -0.454 108.343 108.800 -0.004 0.000 2.234 175 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 175 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 175 G C 1.095 175.992 174.900 -0.005 0.000 0.987 175 G CA 0.744 45.906 45.100 0.104 0.000 0.625 175 G HN 0.821 nan 8.290 nan 0.000 0.532 176 S N -0.057 115.584 115.700 -0.099 0.000 2.474 176 S HA 0.019 4.489 4.470 -0.000 0.000 0.235 176 S C 2.186 176.647 174.600 -0.231 0.000 0.997 176 S CA 1.283 59.411 58.200 -0.120 0.000 0.949 176 S CB -0.104 63.039 63.200 -0.095 0.000 0.766 176 S HN 0.676 nan 8.310 nan 0.000 0.517 177 L N 1.096 122.058 121.223 -0.435 0.000 2.081 177 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 177 L C 1.442 177.983 176.870 -0.549 0.000 1.080 177 L CA 1.899 56.389 54.840 -0.583 0.000 0.754 177 L CB -0.792 40.704 42.059 -0.939 0.000 0.893 177 L HN 0.241 nan 8.230 nan 0.000 0.433 178 F N -1.020 118.749 119.950 -0.302 0.000 2.456 178 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 178 F C 2.595 178.256 175.800 -0.232 0.000 1.104 178 F CA 0.882 58.635 58.000 -0.411 0.000 1.435 178 F CB -1.038 37.676 39.000 -0.477 0.000 1.078 178 F HN 0.305 nan 8.300 nan 0.000 0.546 179 S N -1.166 114.396 115.700 -0.230 0.000 2.497 179 S HA 0.189 4.659 4.470 -0.000 0.000 0.221 179 S C 0.500 175.033 174.600 -0.111 0.000 1.037 179 S CA -0.116 57.829 58.200 -0.425 0.000 0.920 179 S CB 0.066 63.021 63.200 -0.408 0.000 0.800 179 S HN 0.099 nan 8.310 nan 0.000 0.505 180 L N 4.255 125.444 121.223 -0.057 0.000 2.276 180 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 180 L C -2.873 174.019 176.870 0.036 0.000 1.024 180 L CA -2.034 52.798 54.840 -0.014 0.000 0.826 180 L CB 1.401 43.429 42.059 -0.051 0.000 1.211 180 L HN 0.035 nan 8.230 nan 0.000 0.422 181 P HA 0.158 nan 4.420 nan 0.000 0.271 181 P C -1.026 176.299 177.300 0.043 0.000 1.233 181 P CA -0.238 62.926 63.100 0.106 0.000 0.764 181 P CB 0.935 32.695 31.700 0.101 0.000 0.825 182 A N 4.281 127.116 122.820 0.024 0.000 2.285 182 A HA 0.523 4.843 4.320 -0.000 0.000 0.310 182 A C -0.502 177.047 177.584 -0.059 0.000 1.266 182 A CA -0.634 51.376 52.037 -0.046 0.000 0.832 182 A CB 0.872 19.803 19.000 -0.115 0.000 1.163 182 A HN 0.325 nan 8.150 nan 0.000 0.499 183 V N 3.687 123.561 119.914 -0.066 0.000 2.384 183 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 183 V C 0.236 176.294 176.094 -0.059 0.000 1.020 183 V CA -0.634 61.625 62.300 -0.069 0.000 0.850 183 V CB 1.259 33.011 31.823 -0.119 0.000 0.987 183 V HN 0.917 nan 8.190 nan 0.000 0.436 184 R N 3.334 123.809 120.500 -0.041 0.000 2.298 184 R HA 0.580 4.920 4.340 -0.000 0.000 0.310 184 R C -0.546 175.753 176.300 -0.001 0.000 1.068 184 R CA -0.388 55.700 56.100 -0.020 0.000 0.957 184 R CB 1.357 31.651 30.300 -0.010 0.000 1.003 184 R HN 0.674 nan 8.270 nan 0.000 0.454 185 V N 1.685 121.610 119.914 0.018 0.000 2.445 185 V HA 0.294 4.413 4.120 -0.000 0.000 0.283 185 V C -2.270 173.856 176.094 0.052 0.000 1.014 185 V CA -2.168 60.150 62.300 0.029 0.000 0.852 185 V CB 1.644 33.485 31.823 0.030 0.000 1.021 185 V HN 0.509 nan 8.190 nan 0.000 0.435 186 P HA -0.168 nan 4.420 nan 0.000 0.216 186 P C 0.859 178.180 177.300 0.036 0.000 1.167 186 P CA 2.171 65.292 63.100 0.034 0.000 0.914 186 P CB 0.034 31.743 31.700 0.014 0.000 0.793 187 S N -1.909 113.804 115.700 0.022 0.000 2.585 187 S HA 0.340 4.810 4.470 -0.000 0.000 0.277 187 S C -1.742 172.859 174.600 0.002 0.000 1.241 187 S CA -1.364 56.832 58.200 -0.006 0.000 1.041 187 S CB 1.239 64.428 63.200 -0.019 0.000 0.987 187 S HN 0.040 nan 8.310 nan 0.000 0.512 188 P HA 0.123 nan 4.420 nan 0.000 0.231 188 P C 1.456 178.671 177.300 -0.142 0.000 1.168 188 P CA 0.776 63.742 63.100 -0.223 0.000 0.779 188 P CB -0.416 30.827 31.700 -0.763 0.000 0.844 189 G N 0.775 109.518 108.800 -0.095 0.000 2.408 189 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 189 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 189 G C 1.606 176.524 174.900 0.029 0.000 1.150 189 G CA 0.346 45.422 45.100 -0.039 0.000 0.776 189 G HN 0.308 nan 8.290 nan 0.000 0.542 190 E N -0.172 120.055 120.200 0.045 0.000 2.208 190 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 190 E C 1.132 177.824 176.600 0.152 0.000 0.988 190 E CA -0.191 56.258 56.400 0.081 0.000 0.828 190 E CB 0.055 29.789 29.700 0.055 0.000 0.763 190 E HN 0.238 nan 8.360 nan 0.000 0.478 194 W N 2.766 124.077 121.300 0.019 0.000 2.467 194 W HA 0.069 4.729 4.660 -0.000 0.000 0.275 194 W C 1.448 177.956 176.519 -0.019 0.000 1.239 194 W CA 1.112 58.458 57.345 0.002 0.000 1.266 194 W CB 0.084 29.553 29.460 0.014 0.000 1.112 194 W HN -0.149 nan 8.180 nan 0.000 0.576 195 V N 1.071 120.928 119.914 -0.095 0.000 2.379 195 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 195 V C 2.350 178.289 176.094 -0.259 0.000 1.044 195 V CA 2.055 64.171 62.300 -0.306 0.000 1.036 195 V CB -0.601 31.235 31.823 0.022 0.000 0.664 195 V HN 0.072 nan 8.190 nan 0.000 0.453 196 E N 0.311 120.440 120.200 -0.118 0.000 2.204 196 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 196 E C 2.259 178.774 176.600 -0.141 0.000 0.989 196 E CA 1.364 57.708 56.400 -0.093 0.000 0.824 196 E CB -0.213 29.467 29.700 -0.033 0.000 0.756 196 E HN 0.582 nan 8.360 nan 0.000 0.477 197 A N 1.256 123.961 122.820 -0.191 0.000 1.930 197 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 197 A C 2.052 179.482 177.584 -0.256 0.000 1.176 197 A CA 0.606 52.535 52.037 -0.180 0.000 0.632 197 A CB -0.051 18.871 19.000 -0.131 0.000 0.819 197 A HN -0.015 nan 8.150 nan 0.000 0.445 198 R N 0.138 120.378 120.500 -0.435 0.000 2.075 198 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 198 R C 2.104 178.234 176.300 -0.283 0.000 1.126 198 R CA 1.300 57.134 56.100 -0.444 0.000 0.963 198 R CB -0.835 29.019 30.300 -0.744 0.000 0.858 198 R HN 0.568 nan 8.270 nan 0.000 0.435 199 R N 0.344 120.698 120.500 -0.243 0.000 2.113 199 R HA -0.130 4.210 4.340 -0.000 0.000 0.244 199 R C 2.196 178.432 176.300 -0.106 0.000 1.142 199 R CA 1.893 57.909 56.100 -0.141 0.000 0.953 199 R CB -0.466 29.773 30.300 -0.103 0.000 0.860 199 R HN 0.252 nan 8.270 nan 0.000 0.438 200 A N 0.607 123.362 122.820 -0.107 0.000 1.969 200 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 200 A C 2.246 179.787 177.584 -0.072 0.000 1.169 200 A CA 1.506 53.498 52.037 -0.075 0.000 0.635 200 A CB -0.454 18.506 19.000 -0.067 0.000 0.810 200 A HN 0.423 nan 8.150 nan 0.000 0.445 201 A N -2.120 120.644 122.820 -0.095 0.000 2.066 201 A HA 0.361 4.681 4.320 -0.000 0.000 0.218 201 A C 1.901 179.444 177.584 -0.068 0.000 1.157 201 A CA 1.818 53.807 52.037 -0.081 0.000 0.670 201 A CB -0.509 18.431 19.000 -0.100 0.000 0.804 201 A HN 1.669 nan 8.150 nan 0.000 0.453 202 G N -2.797 105.959 108.800 -0.074 0.000 2.705 202 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.193 202 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.193 202 G C 0.346 175.211 174.900 -0.059 0.000 1.015 202 G CA 0.111 45.178 45.100 -0.055 0.000 0.743 202 G HN 0.504 nan 8.290 nan 0.000 0.476 203 T N 4.449 118.952 114.554 -0.086 0.000 2.738 203 T HA 0.495 4.845 4.350 -0.000 0.000 0.293 203 T C -2.366 172.288 174.700 -0.077 0.000 0.913 203 T CA -0.398 61.654 62.100 -0.080 0.000 1.103 203 T CB 1.885 70.678 68.868 -0.126 0.000 0.880 203 T HN 0.198 nan 8.240 nan 0.000 0.526 204 P HA 0.338 nan 4.420 nan 0.000 0.219 204 P C 0.007 177.323 177.300 0.026 0.000 1.847 204 P CA -0.455 62.638 63.100 -0.011 0.000 1.059 204 P CB -0.286 31.414 31.700 -0.000 0.000 1.900 205 I N 1.966 122.543 120.570 0.013 0.000 2.815 205 I HA 0.006 4.176 4.170 -0.000 0.000 0.291 205 I C 1.011 177.199 176.117 0.119 0.000 1.209 205 I CA 0.169 61.527 61.300 0.097 0.000 1.431 205 I CB 0.796 38.817 38.000 0.034 0.000 1.351 205 I HN 0.104 nan 8.210 nan 0.000 0.585 206 V N 6.788 126.807 119.914 0.175 0.000 2.531 206 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 206 V C -0.483 175.731 176.094 0.200 0.000 1.034 206 V CA -0.856 61.562 62.300 0.196 0.000 0.865 206 V CB 1.728 33.697 31.823 0.242 0.000 0.995 206 V HN 0.491 nan 8.190 nan 0.000 0.424 207 L N 5.470 126.800 121.223 0.179 0.000 2.367 207 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 207 L C -0.488 176.441 176.870 0.097 0.000 1.129 207 L CA -0.396 54.529 54.840 0.142 0.000 0.839 207 L CB 1.521 43.677 42.059 0.162 0.000 1.133 207 L HN 0.588 nan 8.230 nan 0.000 0.453 208 V N 2.636 122.561 119.914 0.017 0.000 2.462 208 V HA 0.411 4.531 4.120 -0.000 0.000 0.288 208 V C 0.544 176.581 176.094 -0.094 0.000 1.020 208 V CA -0.605 61.639 62.300 -0.094 0.000 0.857 208 V CB 1.577 33.256 31.823 -0.240 0.000 1.013 208 V HN 0.915 nan 8.190 nan 0.000 0.431 209 G N 2.803 111.556 108.800 -0.078 0.000 2.476 209 G HA2 0.591 4.551 3.960 -0.000 0.000 0.286 209 G HA3 0.591 4.551 3.960 -0.000 0.000 0.286 209 G C 0.122 174.968 174.900 -0.090 0.000 1.177 209 G CA -0.066 44.989 45.100 -0.075 0.000 0.870 209 G HN 0.725 nan 8.290 nan 0.000 0.528 210 T N -1.171 113.330 114.554 -0.089 0.000 2.929 210 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 210 T C -0.986 173.669 174.700 -0.075 0.000 1.014 210 T CA -0.742 61.310 62.100 -0.080 0.000 1.051 210 T CB 2.313 71.128 68.868 -0.088 0.000 1.028 210 T HN 0.375 nan 8.240 nan 0.000 0.485 211 D N -0.603 119.756 120.400 -0.069 0.000 2.602 211 D HA 0.311 4.951 4.640 -0.000 0.000 0.236 211 D C 0.500 176.760 176.300 -0.067 0.000 1.209 211 D CA -0.677 53.266 54.000 -0.095 0.000 0.831 211 D CB 2.077 42.826 40.800 -0.086 0.000 1.478 211 D HN 0.685 nan 8.370 nan 0.000 0.438 212 E N -0.539 119.593 120.200 -0.114 0.000 2.285 212 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 212 E C 0.316 177.050 176.600 0.224 0.000 0.997 212 E CA 0.770 57.186 56.400 0.026 0.000 0.845 212 E CB 0.165 29.893 29.700 0.047 0.000 0.782 212 E HN 0.359 nan 8.360 nan 0.000 0.491 213 H N 0.159 119.229 119.070 0.000 0.000 2.524 213 H HA 0.262 4.818 4.556 -0.000 0.000 0.299 213 H C 0.586 175.910 175.328 -0.006 0.000 1.074 213 H CA -0.479 55.569 56.048 -0.000 0.000 1.115 213 H CB -0.577 29.187 29.762 0.003 0.000 1.522 213 H HN 0.040 nan 8.280 nan 0.000 0.543 214 G N 1.023 109.872 108.800 0.083 0.000 2.163 214 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.239 214 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.239 214 G C 0.677 175.593 174.900 0.026 0.000 1.148 214 G CA -0.028 45.088 45.100 0.028 0.000 0.880 214 G HN 0.250 nan 8.290 nan 0.000 0.466 215 D N 0.662 121.072 120.400 0.018 0.000 2.087 215 D HA -0.084 4.556 4.640 -0.000 0.000 0.192 215 D C 0.975 177.281 176.300 0.010 0.000 0.993 215 D CA 1.134 55.146 54.000 0.021 0.000 0.828 215 D CB 0.112 40.931 40.800 0.031 0.000 0.968 215 D HN 0.345 nan 8.370 nan 0.000 0.448 216 C N 0.666 119.962 119.300 -0.007 0.000 2.889 216 C HA 0.281 4.740 4.460 -0.000 0.000 0.307 216 C C -0.443 174.470 174.990 -0.128 0.000 1.251 216 C CA -1.200 57.792 59.018 -0.043 0.000 1.593 216 C CB 2.038 29.782 27.740 0.007 0.000 2.104 216 C HN 0.188 nan 8.230 nan 0.000 0.476 217 D N 1.120 121.363 120.400 -0.260 0.000 2.472 217 D HA -0.001 4.639 4.640 -0.000 0.000 0.237 217 D C 1.032 177.052 176.300 -0.467 0.000 1.141 217 D CA 0.326 54.003 54.000 -0.539 0.000 0.875 217 D CB 1.062 41.145 40.800 -1.196 0.000 1.192 217 D HN 0.398 nan 8.370 nan 0.000 0.450 218 V N 3.555 123.287 119.914 -0.304 0.000 2.469 218 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 218 V C 1.672 177.863 176.094 0.163 0.000 1.064 218 V CA 1.769 64.089 62.300 0.032 0.000 1.066 218 V CB -0.530 31.364 31.823 0.119 0.000 0.667 218 V HN 0.577 nan 8.190 nan 0.000 0.461 219 F N -0.868 119.195 119.950 0.188 0.000 2.710 219 F HA 0.232 4.759 4.527 -0.000 0.000 0.298 219 F C 1.617 177.485 175.800 0.113 0.000 1.137 219 F CA 0.563 58.654 58.000 0.152 0.000 1.444 219 F CB -0.666 38.390 39.000 0.092 0.000 1.111 219 F HN 0.141 nan 8.300 nan 0.000 0.580 220 D N 0.328 120.710 120.400 -0.030 0.000 2.355 220 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 220 D C -0.030 176.278 176.300 0.013 0.000 1.004 220 D CA 0.383 54.408 54.000 0.040 0.000 0.880 220 D CB -0.072 40.709 40.800 -0.032 0.000 0.911 220 D HN 0.315 nan 8.370 nan 0.000 0.528 221 F N 1.189 121.043 119.950 -0.160 0.000 2.397 221 F HA 0.256 4.783 4.527 -0.000 0.000 0.331 221 F C 0.051 175.596 175.800 -0.424 0.000 1.090 221 F CA -1.189 56.590 58.000 -0.368 0.000 1.065 221 F CB 1.264 39.939 39.000 -0.542 0.000 1.184 221 F HN -0.358 nan 8.300 nan 0.000 0.499 222 D N 4.581 124.036 120.400 -1.576 0.000 2.453 222 D HA 0.099 4.739 4.640 -0.000 0.000 0.223 222 D C 0.007 175.712 176.300 -0.993 0.000 1.183 222 D CA 0.073 53.469 54.000 -1.006 0.000 0.933 222 D CB -0.448 39.882 40.800 -0.783 0.000 1.038 222 D HN 0.401 nan 8.370 nan 0.000 0.513 223 F N 0.896 120.692 119.950 -0.258 0.000 2.804 223 F HA 0.026 4.553 4.527 -0.000 0.000 0.303 223 F C 2.440 178.198 175.800 -0.070 0.000 1.154 223 F CA 0.326 58.297 58.000 -0.047 0.000 1.401 223 F CB -0.167 38.862 39.000 0.048 0.000 1.106 223 F HN 0.330 nan 8.300 nan 0.000 0.568 224 T N -2.370 112.186 114.554 0.004 0.000 3.118 224 T HA -0.066 4.284 4.350 -0.000 0.000 0.260 224 T C 0.754 175.443 174.700 -0.017 0.000 1.139 224 T CA -0.119 61.979 62.100 -0.004 0.000 1.085 224 T CB -0.499 68.346 68.868 -0.038 0.000 0.934 224 T HN 0.440 nan 8.240 nan 0.000 0.518 225 Q N 1.290 121.058 119.800 -0.053 0.000 2.205 225 Q HA 0.458 4.797 4.340 -0.000 0.000 0.249 225 Q C -2.885 173.148 176.000 0.056 0.000 0.948 225 Q CA -2.914 52.872 55.803 -0.029 0.000 0.895 225 Q CB 0.695 29.373 28.738 -0.101 0.000 1.249 225 Q HN 0.029 nan 8.270 nan 0.000 0.458 226 P HA -0.015 nan 4.420 nan 0.000 0.260 226 P C -0.970 176.464 177.300 0.223 0.000 1.185 226 P CA 0.437 63.646 63.100 0.182 0.000 0.763 226 P CB 0.346 32.151 31.700 0.174 0.000 0.776 227 T N 4.409 119.088 114.554 0.207 0.000 2.928 227 T HA 0.370 4.720 4.350 -0.000 0.000 0.296 227 T C -0.655 174.107 174.700 0.103 0.000 1.000 227 T CA -0.412 61.803 62.100 0.192 0.000 0.989 227 T CB 0.957 69.978 68.868 0.256 0.000 1.005 227 T HN 0.125 nan 8.240 nan 0.000 0.442 228 L N 4.499 125.847 121.223 0.207 0.000 2.272 228 L HA 0.681 5.021 4.340 -0.000 0.000 0.289 228 L C -0.978 175.930 176.870 0.063 0.000 1.032 228 L CA -0.838 54.098 54.840 0.159 0.000 0.810 228 L CB 0.933 43.175 42.059 0.305 0.000 1.205 228 L HN 0.574 nan 8.230 nan 0.000 0.422 229 L N 6.256 127.474 121.223 -0.008 0.000 2.257 229 L HA 0.456 4.796 4.340 -0.000 0.000 0.290 229 L C -1.043 175.743 176.870 -0.140 0.000 1.044 229 L CA -0.027 54.783 54.840 -0.050 0.000 0.810 229 L CB 0.653 42.675 42.059 -0.061 0.000 1.193 229 L HN 0.488 nan 8.230 nan 0.000 0.425 230 L N 6.828 127.944 121.223 -0.177 0.000 2.276 230 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 230 L C -0.424 176.305 176.870 -0.236 0.000 1.061 230 L CA -0.335 54.327 54.840 -0.296 0.000 0.807 230 L CB 1.251 43.087 42.059 -0.372 0.000 1.177 230 L HN 0.604 nan 8.230 nan 0.000 0.429 231 I N 1.658 122.077 120.570 -0.252 0.000 2.545 231 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 231 I C 0.556 176.622 176.117 -0.086 0.000 1.040 231 I CA -0.210 60.957 61.300 -0.222 0.000 1.068 231 I CB 2.273 40.031 38.000 -0.403 0.000 1.251 231 I HN 0.605 nan 8.210 nan 0.000 0.424 232 G N 3.839 112.629 108.800 -0.018 0.000 2.477 232 G HA2 0.181 4.141 3.960 -0.000 0.000 0.304 232 G HA3 0.181 4.141 3.960 -0.000 0.000 0.304 232 G C -0.242 174.792 174.900 0.223 0.000 1.175 232 G CA -0.522 44.635 45.100 0.094 0.000 0.907 232 G HN 0.665 nan 8.290 nan 0.000 0.509 233 N N -0.422 118.390 118.700 0.186 0.000 2.189 233 N HA -0.112 4.628 4.740 -0.000 0.000 0.243 233 N C 1.056 176.636 175.510 0.115 0.000 1.235 233 N CA 0.527 53.654 53.050 0.128 0.000 0.843 233 N CB 0.639 39.158 38.487 0.054 0.000 1.089 233 N HN 0.538 nan 8.380 nan 0.000 0.454 234 E N 0.113 120.369 120.200 0.093 0.000 2.158 234 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 234 E C 1.706 178.327 176.600 0.035 0.000 0.982 234 E CA 1.502 57.944 56.400 0.069 0.000 0.823 234 E CB 0.055 29.790 29.700 0.058 0.000 0.766 234 E HN 0.815 nan 8.360 nan 0.000 0.468 235 T N -2.549 112.019 114.554 0.024 0.000 3.018 235 T HA 0.459 4.809 4.350 -0.000 0.000 0.246 235 T C 0.872 175.582 174.700 0.018 0.000 1.026 235 T CA 0.123 62.232 62.100 0.015 0.000 1.081 235 T CB 0.219 69.091 68.868 0.005 0.000 0.970 235 T HN 0.088 nan 8.240 nan 0.000 0.475 236 A N 0.733 123.566 122.820 0.022 0.000 2.282 236 A HA 0.868 5.188 4.320 -0.000 0.000 0.324 236 A C 0.890 178.489 177.584 0.026 0.000 1.119 236 A CA -0.376 51.676 52.037 0.024 0.000 0.880 236 A CB 0.644 19.662 19.000 0.029 0.000 1.294 236 A HN 0.504 nan 8.150 nan 0.000 0.493 237 G N -0.993 107.816 108.800 0.015 0.000 2.514 237 G HA2 0.450 4.410 3.960 -0.000 0.000 0.245 237 G HA3 0.450 4.410 3.960 -0.000 0.000 0.245 237 G C 0.162 175.083 174.900 0.037 0.000 1.488 237 G CA -0.802 44.298 45.100 0.001 0.000 1.063 237 G HN 0.719 nan 8.290 nan 0.000 0.557 238 L N 0.565 121.805 121.223 0.027 0.000 2.483 238 L HA 0.155 4.495 4.340 -0.000 0.000 0.276 238 L C 1.324 178.264 176.870 0.117 0.000 1.213 238 L CA -0.343 54.548 54.840 0.085 0.000 0.843 238 L CB 0.853 42.949 42.059 0.062 0.000 1.107 238 L HN 0.664 nan 8.230 nan 0.000 0.487 239 S N 1.978 117.802 115.700 0.206 0.000 2.579 239 S HA 0.014 4.484 4.470 -0.000 0.000 0.275 239 S C 0.866 175.547 174.600 0.135 0.000 1.345 239 S CA -0.558 57.734 58.200 0.154 0.000 1.031 239 S CB 0.870 64.162 63.200 0.155 0.000 0.892 239 S HN 0.732 nan 8.310 nan 0.000 0.529 240 N N 1.427 120.171 118.700 0.074 0.000 2.120 240 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 240 N C 1.980 177.526 175.510 0.060 0.000 1.024 240 N CA 1.291 54.377 53.050 0.059 0.000 0.852 240 N CB -0.459 38.049 38.487 0.035 0.000 1.003 240 N HN 0.842 nan 8.380 nan 0.000 0.424 241 A N 0.125 122.954 122.820 0.014 0.000 1.940 241 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 241 A C 1.881 179.439 177.584 -0.043 0.000 1.176 241 A CA 1.080 53.082 52.037 -0.059 0.000 0.631 241 A CB -1.114 17.794 19.000 -0.154 0.000 0.814 241 A HN 0.537 nan 8.150 nan 0.000 0.446 242 W N -0.872 120.441 121.300 0.022 0.000 2.436 242 W HA -0.013 4.647 4.660 -0.000 0.000 0.284 242 W C 2.601 179.131 176.519 0.018 0.000 1.225 242 W CA 0.908 58.269 57.345 0.027 0.000 1.271 242 W CB 0.025 29.505 29.460 0.033 0.000 1.114 242 W HN 0.212 nan 8.180 nan 0.000 0.559 243 R N -0.417 120.227 120.500 0.240 0.000 2.148 243 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 243 R C 1.952 178.309 176.300 0.095 0.000 1.103 243 R CA 1.643 57.823 56.100 0.133 0.000 0.983 243 R CB -0.300 30.049 30.300 0.081 0.000 0.874 243 R HN 0.035 nan 8.270 nan 0.000 0.451 244 T N 0.712 115.316 114.554 0.083 0.000 2.812 244 T HA -0.036 4.314 4.350 -0.000 0.000 0.264 244 T C 1.558 176.294 174.700 0.060 0.000 1.042 244 T CA 0.873 63.002 62.100 0.048 0.000 1.140 244 T CB 0.043 68.922 68.868 0.018 0.000 0.870 244 T HN 0.161 nan 8.240 nan 0.000 0.445 245 L N 0.411 121.697 121.223 0.106 0.000 2.418 245 L HA 0.141 4.481 4.340 -0.000 0.000 0.218 245 L C 0.891 177.852 176.870 0.151 0.000 1.125 245 L CA -0.228 54.692 54.840 0.133 0.000 0.835 245 L CB -0.336 41.838 42.059 0.191 0.000 0.953 245 L HN 0.214 nan 8.230 nan 0.000 0.454 246 C N 1.406 120.794 119.300 0.146 0.000 2.648 246 C HA -0.026 4.434 4.460 -0.000 0.000 0.415 246 C C 1.762 176.783 174.990 0.052 0.000 1.366 246 C CA -0.618 58.464 59.018 0.107 0.000 1.756 246 C CB 0.073 27.862 27.740 0.081 0.000 2.549 246 C HN 0.442 nan 8.230 nan 0.000 0.597 247 D N 0.748 121.190 120.400 0.070 0.000 2.183 247 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 247 D C -0.006 176.189 176.300 -0.174 0.000 0.962 247 D CA 1.586 55.586 54.000 0.001 0.000 0.849 247 D CB 0.260 41.149 40.800 0.148 0.000 0.978 247 D HN 0.643 nan 8.370 nan 0.000 0.488 248 Y N -0.563 119.721 120.300 -0.028 0.000 2.605 248 Y HA 0.354 4.904 4.550 -0.000 0.000 0.343 248 Y C -0.054 175.748 175.900 -0.163 0.000 1.036 248 Y CA -0.766 57.279 58.100 -0.091 0.000 1.065 248 Y CB 2.402 40.777 38.460 -0.141 0.000 1.288 248 Y HN -0.422 nan 8.280 nan 0.000 0.481 249 T N 2.302 116.860 114.554 0.007 0.000 2.886 249 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 249 T C -1.222 173.425 174.700 -0.089 0.000 1.012 249 T CA -0.748 61.318 62.100 -0.057 0.000 0.982 249 T CB 1.159 70.014 68.868 -0.023 0.000 1.018 249 T HN 0.533 nan 8.240 nan 0.000 0.451 250 V N 0.536 120.375 119.914 -0.124 0.000 2.864 250 V HA 1.016 5.135 4.120 -0.000 0.000 0.314 250 V C -0.345 175.713 176.094 -0.059 0.000 1.073 250 V CA -1.015 61.223 62.300 -0.103 0.000 0.956 250 V CB 1.897 33.650 31.823 -0.117 0.000 1.023 250 V HN 0.977 nan 8.190 nan 0.000 0.435 251 S N 2.647 118.316 115.700 -0.052 0.000 2.548 251 S HA 0.776 5.246 4.470 -0.000 0.000 0.286 251 S C -0.673 173.911 174.600 -0.026 0.000 1.098 251 S CA -0.814 57.367 58.200 -0.031 0.000 0.930 251 S CB 1.555 64.747 63.200 -0.012 0.000 1.070 251 S HN 0.793 nan 8.310 nan 0.000 0.480 252 I N 3.482 124.054 120.570 0.002 0.000 2.416 252 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 252 I C -1.373 174.773 176.117 0.049 0.000 1.051 252 I CA -1.576 59.746 61.300 0.037 0.000 1.375 252 I CB 0.319 38.341 38.000 0.037 0.000 1.407 252 I HN 0.608 nan 8.210 nan 0.000 0.516 256 G N -1.079 107.735 108.800 0.023 0.000 2.356 256 G HA2 0.460 4.420 3.960 -0.000 0.000 0.281 256 G HA3 0.460 4.420 3.960 -0.000 0.000 0.281 256 G C 0.667 175.580 174.900 0.020 0.000 1.246 256 G CA 0.797 45.910 45.100 0.020 0.000 0.889 256 G HN 0.743 nan 8.290 nan 0.000 0.486 257 S N -0.525 115.185 115.700 0.017 0.000 2.398 257 S HA 0.006 4.476 4.470 -0.000 0.000 0.220 257 S C 2.069 176.680 174.600 0.020 0.000 1.038 257 S CA 2.622 60.832 58.200 0.017 0.000 1.080 257 S CB -0.668 62.541 63.200 0.014 0.000 1.039 257 S HN 1.773 nan 8.310 nan 0.000 0.419 258 A N 0.855 123.684 122.820 0.017 0.000 2.988 258 A HA 0.597 4.917 4.320 -0.000 0.000 0.288 258 A C 0.048 177.641 177.584 0.015 0.000 1.385 258 A CA -0.329 51.718 52.037 0.016 0.000 1.001 258 A CB -0.063 18.945 19.000 0.013 0.000 1.071 258 A HN 0.281 nan 8.150 nan 0.000 0.608 259 S N 0.434 116.144 115.700 0.017 0.000 2.502 259 S HA 0.716 5.186 4.470 -0.000 0.000 0.304 259 S C -0.057 174.553 174.600 0.016 0.000 1.097 259 S CA -0.422 57.786 58.200 0.015 0.000 1.045 259 S CB 1.588 64.797 63.200 0.015 0.000 1.019 259 S HN 0.719 nan 8.310 nan 0.000 0.481 260 S N 2.429 118.136 115.700 0.012 0.000 2.661 260 S HA 0.768 5.238 4.470 -0.000 0.000 0.285 260 S C -1.206 173.395 174.600 0.003 0.000 1.138 260 S CA -0.989 57.217 58.200 0.009 0.000 0.855 260 S CB 0.744 63.950 63.200 0.010 0.000 1.136 260 S HN 0.510 nan 8.310 nan 0.000 0.484 261 L N 1.730 122.951 121.223 -0.003 0.000 2.329 261 L HA 0.513 4.853 4.340 -0.000 0.000 0.279 261 L C 0.259 177.121 176.870 -0.012 0.000 1.014 261 L CA -0.887 53.947 54.840 -0.010 0.000 0.814 261 L CB 1.575 43.623 42.059 -0.017 0.000 1.257 261 L HN 0.920 nan 8.230 nan 0.000 0.424 262 N N 1.521 120.214 118.700 -0.011 0.000 2.353 262 N HA -0.029 4.711 4.740 -0.000 0.000 0.248 262 N C 0.951 176.444 175.510 -0.028 0.000 1.240 262 N CA 0.760 53.805 53.050 -0.008 0.000 0.862 262 N CB 1.275 39.759 38.487 -0.006 0.000 1.086 262 N HN 0.745 nan 8.380 nan 0.000 0.453 263 A N 3.638 126.447 122.820 -0.017 0.000 1.902 263 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 263 A C 2.201 179.681 177.584 -0.172 0.000 1.181 263 A CA 1.810 53.794 52.037 -0.088 0.000 0.623 263 A CB -1.389 17.592 19.000 -0.031 0.000 0.818 263 A HN 0.881 nan 8.150 nan 0.000 0.443 264 A N 0.246 122.998 122.820 -0.114 0.000 1.933 264 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 264 A C 1.910 179.431 177.584 -0.105 0.000 1.175 264 A CA 1.755 53.716 52.037 -0.126 0.000 0.628 264 A CB -0.576 18.390 19.000 -0.056 0.000 0.814 264 A HN 0.551 nan 8.150 nan 0.000 0.444 265 N N 0.610 119.267 118.700 -0.073 0.000 2.142 265 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 265 N C 1.881 177.351 175.510 -0.067 0.000 1.023 265 N CA 1.612 54.626 53.050 -0.061 0.000 0.852 265 N CB -0.647 37.815 38.487 -0.042 0.000 0.998 265 N HN 0.456 nan 8.380 nan 0.000 0.424 266 A N 0.984 123.759 122.820 -0.075 0.000 1.898 266 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 266 A C 2.350 179.872 177.584 -0.104 0.000 1.181 266 A CA 1.868 53.860 52.037 -0.075 0.000 0.620 266 A CB -0.842 18.114 19.000 -0.074 0.000 0.819 266 A HN 0.308 nan 8.150 nan 0.000 0.442 267 A N -0.987 121.743 122.820 -0.151 0.000 1.933 267 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 267 A C 2.293 179.792 177.584 -0.143 0.000 1.175 267 A CA 2.289 54.216 52.037 -0.184 0.000 0.628 267 A CB -1.258 17.583 19.000 -0.264 0.000 0.814 267 A HN 0.426 nan 8.150 nan 0.000 0.444 268 T N 0.296 114.783 114.554 -0.111 0.000 2.746 268 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 268 T C 2.219 176.900 174.700 -0.031 0.000 1.039 268 T CA 1.630 63.686 62.100 -0.073 0.000 1.142 268 T CB -0.443 68.387 68.868 -0.064 0.000 0.866 268 T HN 0.603 nan 8.240 nan 0.000 0.444 269 A N 0.872 123.677 122.820 -0.025 0.000 1.933 269 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 269 A C 2.266 179.867 177.584 0.027 0.000 1.175 269 A CA 1.170 53.228 52.037 0.036 0.000 0.628 269 A CB -0.675 18.337 19.000 0.021 0.000 0.814 269 A HN 0.540 nan 8.150 nan 0.000 0.444 270 I N -0.856 119.665 120.570 -0.083 0.000 2.333 270 I HA -0.148 4.022 4.170 -0.000 0.000 0.246 270 I C 2.100 177.998 176.117 -0.365 0.000 1.106 270 I CA 0.418 61.588 61.300 -0.216 0.000 1.411 270 I CB -0.232 37.642 38.000 -0.210 0.000 1.082 270 I HN 0.180 nan 8.210 nan 0.000 0.420 271 L N 0.248 121.320 121.223 -0.250 0.000 2.079 271 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 271 L C 2.534 179.294 176.870 -0.183 0.000 1.081 271 L CA 1.978 56.678 54.840 -0.234 0.000 0.752 271 L CB -1.525 40.447 42.059 -0.146 0.000 0.896 271 L HN 0.326 nan 8.230 nan 0.000 0.433 272 Y N 0.885 121.085 120.300 -0.165 0.000 2.224 272 Y HA -0.250 4.300 4.550 -0.000 0.000 0.289 272 Y C 2.559 178.391 175.900 -0.114 0.000 1.146 272 Y CA 1.956 59.987 58.100 -0.115 0.000 1.182 272 Y CB -0.174 38.237 38.460 -0.082 0.000 0.983 272 Y HN 0.297 nan 8.280 nan 0.000 0.524 273 E N 0.849 120.760 120.200 -0.483 0.000 2.110 273 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 273 E C 2.197 178.554 176.600 -0.405 0.000 0.988 273 E CA 1.542 57.660 56.400 -0.469 0.000 0.804 273 E CB -0.607 28.980 29.700 -0.189 0.000 0.745 273 E HN 0.514 nan 8.360 nan 0.000 0.458 274 A N 0.146 122.669 122.820 -0.494 0.000 1.873 274 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 274 A C 2.515 179.990 177.584 -0.181 0.000 1.186 274 A CA 1.598 53.437 52.037 -0.331 0.000 0.616 274 A CB -0.865 17.881 19.000 -0.422 0.000 0.823 274 A HN 0.185 nan 8.150 nan 0.000 0.442 275 V N 0.435 120.214 119.914 -0.224 0.000 2.282 275 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 275 V C 2.683 178.664 176.094 -0.188 0.000 1.057 275 V CA 2.456 64.659 62.300 -0.162 0.000 1.032 275 V CB -0.887 30.860 31.823 -0.126 0.000 0.645 275 V HN 0.682 nan 8.190 nan 0.000 0.447 276 R N -0.204 120.081 120.500 -0.357 0.000 2.083 276 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 276 R C 2.387 178.606 176.300 -0.135 0.000 1.137 276 R CA 2.075 57.998 56.100 -0.295 0.000 0.951 276 R CB -0.240 29.754 30.300 -0.510 0.000 0.851 276 R HN 0.621 nan 8.270 nan 0.000 0.434 277 Q N -0.379 119.361 119.800 -0.101 0.000 2.119 277 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 277 Q C 2.261 178.251 176.000 -0.018 0.000 0.972 277 Q CA 1.457 57.245 55.803 -0.024 0.000 0.847 277 Q CB -0.008 28.754 28.738 0.041 0.000 0.903 277 Q HN 0.358 nan 8.270 nan 0.000 0.433 278 R N 0.217 120.704 120.500 -0.021 0.000 2.075 278 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 278 R C 2.218 178.512 176.300 -0.010 0.000 1.126 278 R CA 1.032 57.128 56.100 -0.007 0.000 0.963 278 R CB -0.124 30.177 30.300 0.001 0.000 0.858 278 R HN 0.243 nan 8.270 nan 0.000 0.435 279 I N -0.077 120.480 120.570 -0.022 0.000 2.252 279 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 279 I C 2.526 178.637 176.117 -0.011 0.000 1.102 279 I CA 1.202 62.494 61.300 -0.013 0.000 1.385 279 I CB -0.307 37.684 38.000 -0.015 0.000 1.064 279 I HN 0.180 nan 8.210 nan 0.000 0.414 280 S N 0.371 116.060 115.700 -0.018 0.000 2.423 280 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 280 S C 1.807 176.401 174.600 -0.009 0.000 1.014 280 S CA 1.297 59.489 58.200 -0.012 0.000 0.965 280 S CB -0.365 62.825 63.200 -0.016 0.000 0.785 280 S HN 0.690 nan 8.310 nan 0.000 0.495 281 G N 1.432 110.226 108.800 -0.010 0.000 2.184 281 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 281 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 281 G C 0.116 175.008 174.900 -0.014 0.000 0.975 281 G CA 0.509 45.603 45.100 -0.010 0.000 0.642 281 G HN 0.958 nan 8.290 nan 0.000 0.536 282 R N -2.224 118.268 120.500 -0.013 0.000 2.733 282 R HA 0.635 4.975 4.340 -0.000 0.000 0.272 282 R C 1.114 177.413 176.300 -0.002 0.000 1.029 282 R CA 0.096 56.188 56.100 -0.014 0.000 0.888 282 R CB -0.137 30.157 30.300 -0.011 0.000 1.251 282 R HN 0.378 nan 8.270 nan 0.000 0.464 283 T N -1.563 112.994 114.554 0.005 0.000 2.770 283 T HA 0.087 4.437 4.350 -0.000 0.000 0.263 283 T C 1.429 176.148 174.700 0.031 0.000 1.039 283 T CA 0.815 62.938 62.100 0.039 0.000 1.142 283 T CB -0.324 68.577 68.868 0.055 0.000 0.868 283 T HN 0.719 nan 8.240 nan 0.000 0.435 284 A N 0.000 122.830 122.820 0.017 0.000 2.254 284 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 284 A CA 0.000 52.043 52.037 0.010 0.000 0.836 284 A CB 0.000 19.003 19.000 0.006 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486