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 2hfw_1_A DATA FIRST_RESID 4 DATA SEQUENCE EWGYASHNGP DHWHELFPNA KGENQSPIEL HTKDIRHDPS LQPWSVSYDG DATA SEQUENCE GSAKTILNNG HTCNVVFDDT YDRSMLRGGP LPGPYRLRQF HLHWGSSDDH DATA SEQUENCE GSEHTVDGVK YAAELHLVHW NPXKYNTFKE ALKQRDGIAV IGIFLKIGHE DATA SEQUENCE NGEFQIFLDA LDKIKTKGKE APFTKFDPSS LFPASRDYWT YQGSFTTPPC DATA SEQUENCE EECIVWLLLK EPMTVSSDQM AKLRSLLSSA ENEPPVPLVS NWRPPQPINN DATA SEQUENCE RVVRASFK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.752 176.600 0.253 0.000 1.382 4 E CA 0.000 56.450 56.400 0.084 0.000 0.976 4 E CB 0.000 29.807 29.700 0.178 0.000 0.812 5 W N 0.009 121.245 121.300 -0.107 0.000 2.874 5 W HA 0.793 5.453 4.660 -0.000 0.000 0.403 5 W C -0.682 175.656 176.519 -0.303 0.000 1.144 5 W CA -0.520 56.711 57.345 -0.190 0.000 1.175 5 W CB 0.722 29.897 29.460 -0.475 0.000 1.483 5 W HN 0.294 nan 8.180 nan 0.000 0.591 6 G N -0.698 108.141 108.800 0.064 0.000 2.441 6 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 6 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 6 G C -2.572 172.210 174.900 -0.196 0.000 1.393 6 G CA -0.738 44.289 45.100 -0.122 0.000 0.796 6 G HN 0.452 nan 8.290 nan 0.000 0.494 7 Y N 0.265 120.588 120.300 0.039 0.000 2.715 7 Y HA 0.611 5.160 4.550 -0.000 0.000 0.255 7 Y C 1.375 177.230 175.900 -0.076 0.000 1.139 7 Y CA 0.327 58.424 58.100 -0.005 0.000 1.151 7 Y CB 0.751 39.199 38.460 -0.020 0.000 1.201 7 Y HN 0.785 nan 8.280 nan 0.000 0.556 8 A N 0.376 123.179 122.820 -0.029 0.000 2.579 8 A HA 0.443 4.763 4.320 -0.000 0.000 0.220 8 A C 1.165 178.738 177.584 -0.018 0.000 2.352 8 A CA 0.895 52.917 52.037 -0.024 0.000 1.183 8 A CB -0.272 18.713 19.000 -0.025 0.000 1.311 8 A HN 0.218 nan 8.150 nan 0.000 0.534 9 S N -1.445 114.234 115.700 -0.035 0.000 2.849 9 S HA 0.144 4.613 4.470 -0.000 0.000 0.226 9 S C 0.175 174.856 174.600 0.136 0.000 0.809 9 S CA 0.404 58.658 58.200 0.089 0.000 1.324 9 S CB -0.795 62.490 63.200 0.142 0.000 1.275 9 S HN 0.965 nan 8.310 nan 0.000 0.585 10 H N 0.567 119.577 119.070 -0.100 0.000 3.861 10 H HA 0.304 4.860 4.556 -0.000 0.000 0.266 10 H C 0.316 175.481 175.328 -0.272 0.000 1.134 10 H CA 0.379 56.273 56.048 -0.257 0.000 1.195 10 H CB -0.609 29.065 29.762 -0.146 0.000 1.552 10 H HN 0.412 nan 8.280 nan 0.000 0.840 11 N N 1.466 119.847 118.700 -0.532 0.000 2.143 11 N HA 0.112 4.852 4.740 -0.000 0.000 0.222 11 N C 1.051 176.542 175.510 -0.031 0.000 1.264 11 N CA 0.480 53.394 53.050 -0.228 0.000 0.897 11 N CB 0.282 38.609 38.487 -0.267 0.000 1.092 11 N HN 0.226 nan 8.380 nan 0.000 0.516 12 G N 1.803 110.529 108.800 -0.124 0.000 2.597 12 G HA2 0.101 4.060 3.960 -0.000 0.000 0.283 12 G HA3 0.101 4.060 3.960 -0.000 0.000 0.283 12 G C -1.543 173.039 174.900 -0.531 0.000 1.319 12 G CA -0.351 44.620 45.100 -0.213 0.000 1.054 12 G HN 0.054 nan 8.290 nan 0.000 0.583 13 P HA 0.073 nan 4.420 nan 0.000 0.220 13 P C 1.133 177.981 177.300 -0.754 0.000 1.154 13 P CA 0.891 62.975 63.100 -1.692 0.000 0.830 13 P CB 0.124 30.950 31.700 -1.457 0.000 0.803 14 D N -1.419 118.727 120.400 -0.424 0.000 2.680 14 D HA -0.238 4.402 4.640 -0.000 0.000 0.198 14 D C 1.174 177.344 176.300 -0.216 0.000 1.059 14 D CA 1.558 55.406 54.000 -0.255 0.000 0.948 14 D CB -0.659 40.009 40.800 -0.220 0.000 0.871 14 D HN 0.445 nan 8.370 nan 0.000 0.466 15 H N -3.207 115.805 119.070 -0.096 0.000 3.360 15 H HA 0.050 4.606 4.556 -0.000 0.000 0.262 15 H C 1.155 176.505 175.328 0.036 0.000 1.149 15 H CA -0.305 55.726 56.048 -0.029 0.000 1.181 15 H CB 0.202 29.956 29.762 -0.014 0.000 1.564 15 H HN 0.134 nan 8.280 nan 0.000 0.565 16 W N 2.110 123.478 121.300 0.113 0.000 2.374 16 W HA -0.112 4.548 4.660 -0.000 0.000 0.288 16 W C 2.474 179.101 176.519 0.179 0.000 1.218 16 W CA 1.257 58.689 57.345 0.145 0.000 1.245 16 W CB -0.777 28.699 29.460 0.026 0.000 1.126 16 W HN 0.488 nan 8.180 nan 0.000 0.545 17 H N -0.372 118.888 119.070 0.317 0.000 2.502 17 H HA 0.024 4.580 4.556 -0.000 0.000 0.283 17 H C 1.082 176.480 175.328 0.118 0.000 1.015 17 H CA 1.331 57.498 56.048 0.198 0.000 1.298 17 H CB -0.735 29.092 29.762 0.108 0.000 1.411 17 H HN 0.204 nan 8.280 nan 0.000 0.556 18 E N 0.761 120.541 120.200 -0.700 0.000 2.333 18 E HA -0.077 4.273 4.350 -0.000 0.000 0.200 18 E C 1.445 177.937 176.600 -0.180 0.000 1.010 18 E CA 0.969 57.132 56.400 -0.396 0.000 0.841 18 E CB 0.233 29.764 29.700 -0.281 0.000 0.757 18 E HN 0.495 nan 8.360 nan 0.000 0.508 19 L N -1.682 119.432 121.223 -0.182 0.000 3.227 19 L HA 0.228 4.567 4.340 -0.000 0.000 0.287 19 L C -0.557 175.876 176.870 -0.728 0.000 1.161 19 L CA -0.181 54.393 54.840 -0.444 0.000 1.048 19 L CB 0.997 42.700 42.059 -0.593 0.000 1.541 19 L HN -0.047 nan 8.230 nan 0.000 0.590 20 F N -0.446 119.508 119.950 0.007 0.000 2.617 20 F HA 0.406 4.932 4.527 -0.000 0.000 0.325 20 F C -2.336 173.502 175.800 0.063 0.000 1.179 20 F CA -1.290 56.709 58.000 -0.002 0.000 0.965 20 F CB 1.497 40.451 39.000 -0.077 0.000 1.232 20 F HN -0.282 nan 8.300 nan 0.000 0.461 21 P HA 0.116 nan 4.420 nan 0.000 0.277 21 P C 0.963 178.341 177.300 0.130 0.000 1.260 21 P CA 0.254 63.452 63.100 0.163 0.000 0.878 21 P CB 0.474 32.233 31.700 0.099 0.000 1.319 22 N N 1.104 119.877 118.700 0.121 0.000 2.192 22 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 22 N C 1.634 177.214 175.510 0.118 0.000 1.013 22 N CA 1.502 54.612 53.050 0.100 0.000 0.863 22 N CB -0.881 37.656 38.487 0.085 0.000 0.990 22 N HN 0.043 nan 8.380 nan 0.000 0.430 23 A N 0.140 123.059 122.820 0.166 0.000 2.255 23 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 23 A C 1.831 179.496 177.584 0.134 0.000 1.175 23 A CA 1.670 53.823 52.037 0.194 0.000 0.682 23 A CB -0.244 18.939 19.000 0.305 0.000 0.784 23 A HN 0.264 nan 8.150 nan 0.000 0.482 24 K N -1.187 119.268 120.400 0.091 0.000 2.589 24 K HA 0.301 4.621 4.320 -0.000 0.000 0.198 24 K C 0.740 177.350 176.600 0.018 0.000 1.114 24 K CA 0.533 56.834 56.287 0.022 0.000 1.070 24 K CB -0.211 32.266 32.500 -0.037 0.000 0.860 24 K HN 0.223 nan 8.250 nan 0.000 0.536 25 G N 0.494 109.320 108.800 0.044 0.000 2.583 25 G HA2 0.027 3.987 3.960 -0.000 0.000 0.275 25 G HA3 0.027 3.987 3.960 -0.000 0.000 0.275 25 G C 0.017 174.937 174.900 0.034 0.000 1.342 25 G CA -0.276 44.848 45.100 0.040 0.000 1.030 25 G HN 0.410 nan 8.290 nan 0.000 0.520 26 E N -0.439 119.784 120.200 0.038 0.000 2.481 26 E HA 0.058 4.408 4.350 -0.000 0.000 0.198 26 E C 0.024 176.656 176.600 0.052 0.000 1.027 26 E CA 0.011 56.431 56.400 0.034 0.000 0.900 26 E CB 0.340 30.057 29.700 0.028 0.000 0.993 26 E HN 0.332 nan 8.360 nan 0.000 0.482 27 N N 1.654 120.398 118.700 0.074 0.000 2.642 27 N HA 0.100 4.839 4.740 -0.000 0.000 0.308 27 N C -0.673 174.924 175.510 0.145 0.000 1.914 27 N CA -0.059 53.057 53.050 0.111 0.000 0.893 27 N CB 0.922 39.478 38.487 0.116 0.000 1.322 27 N HN 0.019 nan 8.380 nan 0.000 0.490 28 Q N 0.573 120.445 119.800 0.119 0.000 2.260 28 Q HA 0.418 4.758 4.340 -0.000 0.000 0.242 28 Q C -0.084 176.003 176.000 0.145 0.000 0.932 28 Q CA 0.029 55.913 55.803 0.134 0.000 0.891 28 Q CB 1.895 30.688 28.738 0.091 0.000 1.222 28 Q HN 0.120 nan 8.270 nan 0.000 0.453 29 S N 2.257 118.063 115.700 0.175 0.000 2.566 29 S HA 0.690 5.160 4.470 -0.000 0.000 0.298 29 S C -2.323 172.288 174.600 0.017 0.000 1.083 29 S CA -1.131 57.126 58.200 0.094 0.000 0.978 29 S CB 2.021 65.343 63.200 0.203 0.000 1.073 29 S HN 0.424 nan 8.310 nan 0.000 0.491 30 P HA 0.600 nan 4.420 nan 0.000 0.301 30 P C -0.955 176.110 177.300 -0.391 0.000 1.309 30 P CA -0.743 62.027 63.100 -0.550 0.000 0.782 30 P CB 0.558 31.765 31.700 -0.822 0.000 1.282 31 I N -4.002 116.283 120.570 -0.476 0.000 2.892 31 I HA 0.514 4.684 4.170 -0.000 0.000 0.306 31 I C -0.284 175.663 176.117 -0.282 0.000 1.078 31 I CA -1.358 59.738 61.300 -0.339 0.000 1.032 31 I CB 2.176 39.910 38.000 -0.444 0.000 1.229 31 I HN 0.162 nan 8.210 nan 0.000 0.435 32 E N 3.618 123.645 120.200 -0.288 0.000 2.384 32 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 32 E C -1.291 174.951 176.600 -0.597 0.000 1.012 32 E CA -0.351 55.803 56.400 -0.409 0.000 0.901 32 E CB 1.233 30.672 29.700 -0.435 0.000 0.967 32 E HN 0.368 nan 8.360 nan 0.000 0.435 33 L N 4.092 124.970 121.223 -0.574 0.000 2.294 33 L HA 0.173 4.512 4.340 -0.000 0.000 0.283 33 L C -0.477 176.086 176.870 -0.513 0.000 1.015 33 L CA -0.395 54.110 54.840 -0.558 0.000 0.831 33 L CB 0.702 42.416 42.059 -0.576 0.000 1.217 33 L HN 0.454 nan 8.230 nan 0.000 0.420 34 H N 2.488 121.459 119.070 -0.166 0.000 2.685 34 H HA 0.184 4.740 4.556 -0.000 0.000 0.286 34 H C 0.997 176.278 175.328 -0.078 0.000 1.102 34 H CA -0.250 55.735 56.048 -0.105 0.000 1.254 34 H CB 0.799 30.513 29.762 -0.079 0.000 1.397 34 H HN 0.623 nan 8.280 nan 0.000 0.473 35 T N 0.341 114.923 114.554 0.046 0.000 2.977 35 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 35 T C 1.693 176.435 174.700 0.070 0.000 1.105 35 T CA 0.645 62.782 62.100 0.062 0.000 1.116 35 T CB 0.140 69.082 68.868 0.124 0.000 0.878 35 T HN 0.376 nan 8.240 nan 0.000 0.509 36 K N 1.170 121.607 120.400 0.062 0.000 2.426 36 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 36 K C 0.267 176.887 176.600 0.033 0.000 1.028 36 K CA 0.481 56.793 56.287 0.042 0.000 1.047 36 K CB -0.055 32.460 32.500 0.025 0.000 0.821 36 K HN 0.269 nan 8.250 nan 0.000 0.513 37 D N 0.901 121.327 120.400 0.045 0.000 2.349 37 D HA 0.209 4.848 4.640 -0.000 0.000 0.214 37 D C 0.165 176.479 176.300 0.024 0.000 1.063 37 D CA 0.011 54.031 54.000 0.032 0.000 0.847 37 D CB 0.372 41.198 40.800 0.044 0.000 0.933 37 D HN 0.214 nan 8.370 nan 0.000 0.513 38 I N 0.654 121.241 120.570 0.029 0.000 2.404 38 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 38 I C 0.180 176.319 176.117 0.036 0.000 0.992 38 I CA -0.884 60.437 61.300 0.034 0.000 1.149 38 I CB 1.867 39.898 38.000 0.051 0.000 1.315 38 I HN -0.398 nan 8.210 nan 0.000 0.446 39 R N 2.590 123.106 120.500 0.027 0.000 2.732 39 R HA 0.360 4.700 4.340 -0.000 0.000 0.278 39 R C -0.479 175.826 176.300 0.009 0.000 0.976 39 R CA -0.859 55.254 56.100 0.021 0.000 0.963 39 R CB 1.109 31.418 30.300 0.014 0.000 1.150 39 R HN 0.515 nan 8.270 nan 0.000 0.478 40 H N 0.829 119.840 119.070 -0.099 0.000 3.034 40 H HA 0.013 4.569 4.556 -0.000 0.000 0.324 40 H C -1.010 174.268 175.328 -0.082 0.000 1.015 40 H CA 0.735 56.706 56.048 -0.129 0.000 1.429 40 H CB 0.518 30.207 29.762 -0.122 0.000 1.429 40 H HN 0.342 nan 8.280 nan 0.000 0.585 41 D N 6.243 126.277 120.400 -0.610 0.000 2.462 41 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 41 D C -2.106 173.798 176.300 -0.661 0.000 1.122 41 D CA -2.405 51.277 54.000 -0.531 0.000 0.864 41 D CB 1.627 42.290 40.800 -0.227 0.000 1.098 41 D HN 0.399 nan 8.370 nan 0.000 0.541 42 P HA -0.029 nan 4.420 nan 0.000 0.242 42 P C 0.664 177.889 177.300 -0.126 0.000 1.197 42 P CA 0.359 63.275 63.100 -0.308 0.000 0.765 42 P CB 0.111 31.744 31.700 -0.113 0.000 0.936 43 S N -1.624 114.001 115.700 -0.124 0.000 2.540 43 S HA 0.145 4.615 4.470 -0.000 0.000 0.218 43 S C 0.650 175.237 174.600 -0.022 0.000 0.977 43 S CA -0.399 57.769 58.200 -0.052 0.000 0.918 43 S CB -0.635 62.542 63.200 -0.038 0.000 0.806 43 S HN 0.029 nan 8.310 nan 0.000 0.496 44 L N 2.913 124.110 121.223 -0.043 0.000 2.315 44 L HA 0.334 4.674 4.340 -0.000 0.000 0.283 44 L C 0.464 177.378 176.870 0.073 0.000 1.089 44 L CA -0.277 54.578 54.840 0.026 0.000 0.833 44 L CB 0.815 42.834 42.059 -0.068 0.000 1.170 44 L HN 0.332 nan 8.230 nan 0.000 0.442 45 Q N 4.238 124.118 119.800 0.134 0.000 2.169 45 Q HA 0.488 4.827 4.340 -0.000 0.000 0.234 45 Q C -2.273 173.855 176.000 0.212 0.000 0.980 45 Q CA -1.776 54.099 55.803 0.120 0.000 0.941 45 Q CB 1.015 29.799 28.738 0.076 0.000 1.199 45 Q HN 0.340 nan 8.270 nan 0.000 0.496 46 P HA 0.143 nan 4.420 nan 0.000 0.279 46 P C -0.881 176.441 177.300 0.038 0.000 1.252 46 P CA -0.438 62.696 63.100 0.057 0.000 0.811 46 P CB 0.417 32.059 31.700 -0.096 0.000 1.035 47 W N 0.490 121.746 121.300 -0.072 0.000 2.436 47 W HA 0.664 5.324 4.660 -0.000 0.000 0.347 47 W C -0.852 175.597 176.519 -0.116 0.000 1.136 47 W CA -0.896 56.358 57.345 -0.153 0.000 1.286 47 W CB 0.351 29.633 29.460 -0.297 0.000 1.253 47 W HN 0.417 nan 8.180 nan 0.000 0.617 48 S N 0.948 116.756 115.700 0.181 0.000 2.549 48 S HA 0.662 5.132 4.470 -0.000 0.000 0.280 48 S C -0.860 173.825 174.600 0.141 0.000 1.109 48 S CA -0.889 57.368 58.200 0.096 0.000 0.905 48 S CB 1.515 64.694 63.200 -0.035 0.000 1.081 48 S HN 0.982 nan 8.310 nan 0.000 0.477 49 V N -0.269 119.673 119.914 0.048 0.000 2.513 49 V HA 0.850 4.970 4.120 -0.000 0.000 0.299 49 V C -0.453 175.553 176.094 -0.147 0.000 1.035 49 V CA -0.530 61.682 62.300 -0.147 0.000 0.889 49 V CB 1.453 32.889 31.823 -0.645 0.000 0.988 49 V HN 0.892 nan 8.190 nan 0.000 0.440 50 S N 5.515 121.194 115.700 -0.035 0.000 2.474 50 S HA 0.579 5.049 4.470 -0.000 0.000 0.320 50 S C -0.716 174.025 174.600 0.235 0.000 1.067 50 S CA -0.324 57.899 58.200 0.038 0.000 1.127 50 S CB -0.116 63.115 63.200 0.052 0.000 0.971 50 S HN 0.767 nan 8.310 nan 0.000 0.472 51 Y N 1.155 121.453 120.300 -0.004 0.000 2.534 51 Y HA 0.485 5.035 4.550 -0.000 0.000 0.329 51 Y C 0.079 175.978 175.900 -0.001 0.000 1.154 51 Y CA -1.367 56.724 58.100 -0.015 0.000 1.192 51 Y CB 1.466 39.905 38.460 -0.035 0.000 1.275 51 Y HN 0.396 nan 8.280 nan 0.000 0.491 52 D N 0.000 120.502 120.400 0.170 0.000 2.549 52 D HA 0.238 4.877 4.640 -0.000 0.000 0.251 52 D C 0.546 176.930 176.300 0.139 0.000 1.153 52 D CA -0.431 53.637 54.000 0.113 0.000 0.861 52 D CB 1.555 42.399 40.800 0.072 0.000 1.207 52 D HN 0.723 nan 8.370 nan 0.000 0.543 53 G N 2.335 111.204 108.800 0.116 0.000 2.471 53 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.219 53 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.219 53 G C 1.279 176.235 174.900 0.093 0.000 1.125 53 G CA 0.521 45.694 45.100 0.122 0.000 0.775 53 G HN 0.577 nan 8.290 nan 0.000 0.548 54 G N 1.013 109.853 108.800 0.067 0.000 2.509 54 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 54 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 54 G C 2.045 176.978 174.900 0.056 0.000 1.124 54 G CA 1.367 46.494 45.100 0.045 0.000 0.776 54 G HN 0.596 nan 8.290 nan 0.000 0.547 55 S N 0.451 116.216 115.700 0.108 0.000 2.465 55 S HA 0.275 4.744 4.470 -0.000 0.000 0.241 55 S C 1.441 176.095 174.600 0.090 0.000 1.000 55 S CA 0.549 58.837 58.200 0.147 0.000 0.964 55 S CB -0.223 63.083 63.200 0.177 0.000 0.763 55 S HN 0.629 nan 8.310 nan 0.000 0.512 56 A N 1.248 124.036 122.820 -0.053 0.000 2.407 56 A HA 0.528 4.848 4.320 -0.000 0.000 0.248 56 A C 0.886 178.335 177.584 -0.226 0.000 1.082 56 A CA -0.303 51.482 52.037 -0.420 0.000 0.785 56 A CB 0.460 19.206 19.000 -0.423 0.000 1.020 56 A HN 0.479 nan 8.150 nan 0.000 0.489 57 K N -0.332 119.930 120.400 -0.229 0.000 2.431 57 K HA 0.201 4.521 4.320 -0.000 0.000 0.213 57 K C 0.012 176.575 176.600 -0.062 0.000 1.258 57 K CA 1.124 57.348 56.287 -0.106 0.000 0.845 57 K CB 0.547 33.004 32.500 -0.072 0.000 1.498 57 K HN 0.818 nan 8.250 nan 0.000 0.451 58 T N -0.798 113.711 114.554 -0.074 0.000 2.883 58 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 58 T C -1.096 173.555 174.700 -0.082 0.000 1.117 58 T CA -0.755 61.318 62.100 -0.045 0.000 1.006 58 T CB 2.035 70.864 68.868 -0.064 0.000 1.191 58 T HN 0.138 nan 8.240 nan 0.000 0.508 59 I N 2.283 122.782 120.570 -0.118 0.000 2.439 59 I HA 0.557 4.727 4.170 -0.000 0.000 0.285 59 I C -1.688 174.319 176.117 -0.185 0.000 1.021 59 I CA -1.564 59.599 61.300 -0.228 0.000 1.091 59 I CB 0.936 38.661 38.000 -0.458 0.000 1.242 59 I HN 0.739 nan 8.210 nan 0.000 0.439 60 L N 5.395 126.521 121.223 -0.162 0.000 2.319 60 L HA 0.672 5.012 4.340 -0.000 0.000 0.267 60 L C -0.468 176.330 176.870 -0.119 0.000 1.011 60 L CA -0.652 54.109 54.840 -0.133 0.000 0.818 60 L CB 1.089 43.077 42.059 -0.119 0.000 1.316 60 L HN 0.501 nan 8.230 nan 0.000 0.432 61 N N 1.383 120.022 118.700 -0.102 0.000 2.609 61 N HA 0.141 4.881 4.740 -0.000 0.000 0.234 61 N C -0.098 175.353 175.510 -0.098 0.000 1.001 61 N CA -0.504 52.501 53.050 -0.076 0.000 0.926 61 N CB 0.529 38.985 38.487 -0.052 0.000 1.130 61 N HN 0.832 nan 8.380 nan 0.000 0.510 62 N N 3.044 121.655 118.700 -0.149 0.000 2.501 62 N HA 0.103 4.843 4.740 -0.000 0.000 0.195 62 N C 1.142 176.488 175.510 -0.272 0.000 1.213 62 N CA 0.632 53.538 53.050 -0.241 0.000 0.864 62 N CB -0.162 38.123 38.487 -0.337 0.000 0.999 62 N HN 0.662 nan 8.380 nan 0.000 0.454 63 G N -0.160 108.583 108.800 -0.095 0.000 2.241 63 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.244 63 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.244 63 G C 0.732 175.782 174.900 0.251 0.000 0.998 63 G CA 0.561 45.690 45.100 0.049 0.000 0.621 63 G HN 0.561 nan 8.290 nan 0.000 0.519 64 H N -0.276 118.713 119.070 -0.134 0.000 2.506 64 H HA 0.467 5.023 4.556 -0.000 0.000 0.289 64 H C 1.374 176.650 175.328 -0.087 0.000 1.009 64 H CA 1.180 57.182 56.048 -0.077 0.000 1.303 64 H CB -0.118 29.620 29.762 -0.041 0.000 1.453 64 H HN 0.498 nan 8.280 nan 0.000 0.526 65 T N 0.104 114.677 114.554 0.033 0.000 2.762 65 T HA 0.463 4.813 4.350 -0.000 0.000 0.301 65 T C -1.188 173.570 174.700 0.097 0.000 1.299 65 T CA -0.513 61.616 62.100 0.047 0.000 1.005 65 T CB 0.779 69.633 68.868 -0.024 0.000 1.377 65 T HN 0.397 nan 8.240 nan 0.000 0.504 66 C N 2.781 122.219 119.300 0.230 0.000 2.307 66 C HA 0.885 5.345 4.460 -0.000 0.000 0.340 66 C C -0.130 174.930 174.990 0.116 0.000 1.275 66 C CA -1.050 58.055 59.018 0.144 0.000 1.811 66 C CB -1.231 26.611 27.740 0.171 0.000 2.372 66 C HN 0.780 nan 8.230 nan 0.000 0.531 67 N N 1.372 120.060 118.700 -0.020 0.000 2.321 67 N HA 0.649 5.389 4.740 -0.000 0.000 0.299 67 N C -1.024 174.353 175.510 -0.221 0.000 1.048 67 N CA -0.453 52.544 53.050 -0.089 0.000 0.836 67 N CB 1.958 40.377 38.487 -0.113 0.000 1.269 67 N HN 0.653 nan 8.380 nan 0.000 0.486 68 V N 2.291 121.935 119.914 -0.450 0.000 2.370 68 V HA 0.419 4.539 4.120 -0.000 0.000 0.283 68 V C -0.125 175.803 176.094 -0.277 0.000 1.023 68 V CA -0.677 61.337 62.300 -0.477 0.000 0.857 68 V CB 1.445 32.795 31.823 -0.787 0.000 0.985 68 V HN 0.356 nan 8.190 nan 0.000 0.443 69 V N 5.583 125.370 119.914 -0.211 0.000 2.713 69 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 69 V C -0.420 175.576 176.094 -0.163 0.000 1.052 69 V CA -0.369 61.881 62.300 -0.083 0.000 0.967 69 V CB 1.715 33.490 31.823 -0.080 0.000 1.019 69 V HN 0.665 nan 8.190 nan 0.000 0.459 70 F N 0.535 120.462 119.950 -0.039 0.000 2.679 70 F HA 0.491 5.018 4.527 -0.000 0.000 0.341 70 F C -0.152 175.627 175.800 -0.035 0.000 1.095 70 F CA -0.980 57.002 58.000 -0.029 0.000 1.004 70 F CB 1.381 40.351 39.000 -0.051 0.000 1.388 70 F HN 0.447 nan 8.300 nan 0.000 0.505 71 D N 0.366 120.865 120.400 0.164 0.000 2.274 71 D HA 0.264 4.904 4.640 -0.000 0.000 0.239 71 D C -0.803 175.514 176.300 0.028 0.000 1.104 71 D CA -0.387 53.656 54.000 0.072 0.000 0.840 71 D CB 0.702 41.527 40.800 0.043 0.000 1.100 71 D HN 0.494 nan 8.370 nan 0.000 0.477 72 D N 1.373 121.812 120.400 0.066 0.000 2.804 72 D HA 0.025 4.665 4.640 -0.000 0.000 0.308 72 D C 0.808 177.200 176.300 0.154 0.000 1.371 72 D CA -0.259 53.788 54.000 0.078 0.000 0.823 72 D CB -0.236 40.702 40.800 0.229 0.000 1.126 72 D HN 0.319 nan 8.370 nan 0.000 0.467 73 T N -2.956 111.678 114.554 0.134 0.000 3.067 73 T HA 0.146 4.496 4.350 -0.000 0.000 0.257 73 T C 0.721 175.608 174.700 0.313 0.000 1.105 73 T CA 0.449 62.692 62.100 0.239 0.000 1.104 73 T CB -0.462 68.559 68.868 0.255 0.000 0.925 73 T HN 0.441 nan 8.240 nan 0.000 0.498 74 Y N -1.175 119.166 120.300 0.069 0.000 2.896 74 Y HA 0.711 5.261 4.550 -0.000 0.000 0.317 74 Y C -1.552 174.345 175.900 -0.005 0.000 1.444 74 Y CA -1.742 56.378 58.100 0.032 0.000 1.084 74 Y CB 0.268 38.745 38.460 0.029 0.000 1.382 74 Y HN -0.321 nan 8.280 nan 0.000 0.471 75 D N 1.628 122.056 120.400 0.047 0.000 2.470 75 D HA 0.291 4.930 4.640 -0.000 0.000 0.226 75 D C 0.172 176.384 176.300 -0.146 0.000 1.196 75 D CA 0.310 54.269 54.000 -0.067 0.000 0.979 75 D CB 0.569 41.379 40.800 0.017 0.000 1.059 75 D HN 0.532 nan 8.370 nan 0.000 0.515 76 R N 0.228 120.566 120.500 -0.270 0.000 1.966 76 R HA 0.181 4.521 4.340 -0.000 0.000 0.191 76 R C 0.140 176.383 176.300 -0.096 0.000 1.542 76 R CA -0.036 55.904 56.100 -0.266 0.000 1.210 76 R CB 0.301 30.334 30.300 -0.445 0.000 1.039 76 R HN 0.104 nan 8.270 nan 0.000 0.476 77 S N 1.853 117.487 115.700 -0.110 0.000 2.410 77 S HA 0.401 4.871 4.470 -0.000 0.000 0.304 77 S C -0.450 174.185 174.600 0.058 0.000 1.095 77 S CA -0.439 57.746 58.200 -0.025 0.000 1.089 77 S CB 1.354 64.394 63.200 -0.267 0.000 0.968 77 S HN 0.118 nan 8.310 nan 0.000 0.480 78 M N 3.331 123.075 119.600 0.241 0.000 2.364 78 M HA 0.491 4.971 4.480 -0.000 0.000 0.334 78 M C -0.755 175.728 176.300 0.305 0.000 1.107 78 M CA -1.492 53.925 55.300 0.195 0.000 0.988 78 M CB 1.194 33.850 32.600 0.094 0.000 1.673 78 M HN 0.601 nan 8.290 nan 0.000 0.441 79 L N 5.386 126.778 121.223 0.282 0.000 2.295 79 L HA 0.762 5.102 4.340 -0.000 0.000 0.285 79 L C -0.350 176.546 176.870 0.044 0.000 1.035 79 L CA 0.186 55.101 54.840 0.125 0.000 0.806 79 L CB 0.649 42.639 42.059 -0.116 0.000 1.214 79 L HN 0.832 nan 8.230 nan 0.000 0.426 80 R N 2.920 123.440 120.500 0.033 0.000 2.846 80 R HA 0.942 5.281 4.340 -0.000 0.000 0.263 80 R C 0.264 176.581 176.300 0.029 0.000 1.080 80 R CA -0.631 55.479 56.100 0.017 0.000 0.961 80 R CB 0.027 30.349 30.300 0.037 0.000 1.231 80 R HN 0.942 nan 8.270 nan 0.000 0.465 81 G N -0.456 108.354 108.800 0.017 0.000 2.578 81 G HA2 0.117 4.076 3.960 -0.000 0.000 0.275 81 G HA3 0.117 4.076 3.960 -0.000 0.000 0.275 81 G C 0.661 175.560 174.900 -0.000 0.000 1.271 81 G CA 0.504 45.619 45.100 0.024 0.000 0.941 81 G HN 1.808 nan 8.290 nan 0.000 0.564 82 G N -1.220 107.613 108.800 0.056 0.000 2.550 82 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.277 82 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.277 82 G C -0.438 174.497 174.900 0.057 0.000 1.190 82 G CA 1.622 46.758 45.100 0.060 0.000 0.971 82 G HN 1.522 nan 8.290 nan 0.000 0.559 83 P HA 0.250 nan 4.420 nan 0.000 0.245 83 P C 1.065 178.351 177.300 -0.024 0.000 1.203 83 P CA 0.294 63.410 63.100 0.027 0.000 0.792 83 P CB 0.018 31.747 31.700 0.048 0.000 0.997 84 L N 1.240 122.406 121.223 -0.094 0.000 2.472 84 L HA 0.197 4.536 4.340 -0.000 0.000 0.260 84 L C -1.214 175.660 176.870 0.007 0.000 1.209 84 L CA -1.498 53.278 54.840 -0.107 0.000 0.817 84 L CB -0.339 41.531 42.059 -0.316 0.000 1.106 84 L HN -0.181 nan 8.230 nan 0.000 0.479 85 P HA 0.267 nan 4.420 nan 0.000 0.278 85 P C -0.053 177.292 177.300 0.075 0.000 1.502 85 P CA 0.048 63.199 63.100 0.085 0.000 1.114 85 P CB 1.019 32.784 31.700 0.108 0.000 1.541 86 G N 1.042 109.897 108.800 0.092 0.000 2.337 86 G HA2 0.207 4.167 3.960 -0.000 0.000 0.310 86 G HA3 0.207 4.167 3.960 -0.000 0.000 0.310 86 G C -3.642 171.371 174.900 0.188 0.000 1.534 86 G CA -0.808 44.354 45.100 0.102 0.000 0.982 86 G HN -0.284 nan 8.290 nan 0.000 0.672 87 P HA 0.613 nan 4.420 nan 0.000 0.290 87 P C -1.413 175.962 177.300 0.125 0.000 1.275 87 P CA -0.368 62.811 63.100 0.131 0.000 0.841 87 P CB 1.230 32.951 31.700 0.035 0.000 1.042 88 Y N 0.097 120.340 120.300 -0.096 0.000 2.545 88 Y HA 0.466 5.016 4.550 -0.000 0.000 0.348 88 Y C 0.880 176.709 175.900 -0.117 0.000 1.002 88 Y CA -1.071 56.956 58.100 -0.122 0.000 1.039 88 Y CB 2.774 41.203 38.460 -0.051 0.000 1.271 88 Y HN 0.078 nan 8.280 nan 0.000 0.467 89 R N 1.999 122.383 120.500 -0.193 0.000 2.393 89 R HA 0.405 4.744 4.340 -0.000 0.000 0.310 89 R C -1.358 174.805 176.300 -0.228 0.000 0.968 89 R CA -1.052 54.872 56.100 -0.293 0.000 0.867 89 R CB 1.692 31.612 30.300 -0.634 0.000 1.124 89 R HN 0.458 nan 8.270 nan 0.000 0.450 90 L N 2.944 123.981 121.223 -0.311 0.000 2.416 90 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 90 L C 1.056 177.740 176.870 -0.310 0.000 1.161 90 L CA 0.845 55.342 54.840 -0.572 0.000 0.845 90 L CB 0.627 42.130 42.059 -0.928 0.000 1.119 90 L HN 0.695 nan 8.230 nan 0.000 0.464 91 R N 1.849 122.227 120.500 -0.203 0.000 2.428 91 R HA 0.257 4.597 4.340 -0.000 0.000 0.193 91 R C -0.803 175.561 176.300 0.107 0.000 0.852 91 R CA 0.400 56.510 56.100 0.017 0.000 1.055 91 R CB 0.492 30.842 30.300 0.084 0.000 1.343 91 R HN 0.838 nan 8.270 nan 0.000 0.655 92 Q N -0.303 119.555 119.800 0.097 0.000 2.594 92 Q HA 0.322 4.662 4.340 -0.000 0.000 0.278 92 Q C -1.402 174.802 176.000 0.339 0.000 0.961 92 Q CA -1.043 54.899 55.803 0.231 0.000 0.844 92 Q CB 1.066 29.886 28.738 0.136 0.000 1.475 92 Q HN 0.120 nan 8.270 nan 0.000 0.389 93 F N -0.718 119.405 119.950 0.290 0.000 2.603 93 F HA 0.956 5.482 4.527 -0.000 0.000 0.317 93 F C -0.482 175.492 175.800 0.290 0.000 1.066 93 F CA -0.625 57.511 58.000 0.227 0.000 0.941 93 F CB 1.537 40.629 39.000 0.153 0.000 1.291 93 F HN 0.988 nan 8.300 nan 0.000 0.472 94 H N 0.366 119.626 119.070 0.317 0.000 3.590 94 H HA 0.895 5.450 4.556 -0.000 0.000 0.318 94 H C -1.979 173.477 175.328 0.212 0.000 1.648 94 H CA -1.204 54.953 56.048 0.183 0.000 1.174 94 H CB 1.523 31.331 29.762 0.076 0.000 1.702 94 H HN 0.729 nan 8.280 nan 0.000 0.713 95 L N -0.469 120.905 121.223 0.251 0.000 2.630 95 L HA 0.468 4.807 4.340 -0.000 0.000 0.258 95 L C -1.275 175.576 176.870 -0.031 0.000 1.072 95 L CA -0.692 54.274 54.840 0.210 0.000 0.885 95 L CB 2.608 44.971 42.059 0.507 0.000 1.502 95 L HN 0.722 nan 8.230 nan 0.000 0.406 96 H N -0.413 118.827 119.070 0.283 0.000 2.894 96 H HA 0.596 5.152 4.556 -0.000 0.000 0.367 96 H C -1.794 173.699 175.328 0.274 0.000 1.144 96 H CA -0.619 55.447 56.048 0.030 0.000 1.180 96 H CB 2.236 32.054 29.762 0.093 0.000 1.758 96 H HN 0.677 nan 8.280 nan 0.000 0.541 97 W N 1.005 122.457 121.300 0.254 0.000 3.066 97 W HA 0.649 5.309 4.660 -0.000 0.000 0.330 97 W C -0.773 175.842 176.519 0.159 0.000 1.253 97 W CA -1.174 56.255 57.345 0.139 0.000 1.187 97 W CB 0.447 29.967 29.460 0.100 0.000 1.434 97 W HN 0.740 nan 8.180 nan 0.000 0.572 98 G N -0.134 108.753 108.800 0.145 0.000 2.990 98 G HA2 0.488 4.447 3.960 -0.000 0.000 0.208 98 G HA3 0.488 4.447 3.960 -0.000 0.000 0.208 98 G C -0.136 174.804 174.900 0.067 0.000 1.334 98 G CA -0.457 44.664 45.100 0.037 0.000 1.024 98 G HN 0.828 nan 8.290 nan 0.000 0.574 99 S N -1.104 114.609 115.700 0.022 0.000 2.539 99 S HA 0.386 4.856 4.470 -0.000 0.000 0.221 99 S C 0.523 175.207 174.600 0.140 0.000 0.987 99 S CA 0.243 58.551 58.200 0.180 0.000 0.929 99 S CB 0.096 63.458 63.200 0.270 0.000 0.832 99 S HN 0.742 nan 8.310 nan 0.000 0.492 100 S N 0.949 116.679 115.700 0.051 0.000 2.625 100 S HA 0.407 4.877 4.470 -0.000 0.000 0.271 100 S C -0.780 173.817 174.600 -0.006 0.000 1.161 100 S CA -0.856 57.384 58.200 0.067 0.000 0.820 100 S CB 0.908 64.201 63.200 0.155 0.000 1.137 100 S HN -0.024 nan 8.310 nan 0.000 0.470 101 D N 1.604 122.023 120.400 0.031 0.000 2.309 101 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 101 D C 1.280 177.589 176.300 0.014 0.000 0.968 101 D CA 1.183 55.192 54.000 0.016 0.000 0.882 101 D CB -0.336 40.481 40.800 0.028 0.000 0.918 101 D HN 0.755 nan 8.370 nan 0.000 0.503 102 D N 0.219 120.662 120.400 0.071 0.000 2.347 102 D HA -0.119 4.521 4.640 -0.000 0.000 0.215 102 D C 0.946 177.281 176.300 0.058 0.000 0.976 102 D CA 0.642 54.674 54.000 0.053 0.000 0.884 102 D CB -0.085 40.754 40.800 0.066 0.000 0.915 102 D HN 0.387 nan 8.370 nan 0.000 0.526 103 H N -3.252 115.755 119.070 -0.105 0.000 2.990 103 H HA 0.511 5.067 4.556 -0.000 0.000 0.343 103 H C 0.290 175.497 175.328 -0.201 0.000 1.270 103 H CA -0.157 55.766 56.048 -0.209 0.000 1.118 103 H CB 1.752 31.334 29.762 -0.300 0.000 1.861 103 H HN -0.012 nan 8.280 nan 0.000 0.544 104 G N 0.375 108.889 108.800 -0.476 0.000 3.259 104 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 104 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 104 G C 0.197 175.015 174.900 -0.136 0.000 0.993 104 G CA 0.226 45.064 45.100 -0.437 0.000 0.836 104 G HN 1.033 nan 8.290 nan 0.000 0.514 105 S N 0.575 116.273 115.700 -0.004 0.000 2.579 105 S HA 0.433 4.903 4.470 -0.000 0.000 0.275 105 S C 1.122 175.820 174.600 0.165 0.000 1.345 105 S CA 0.856 59.175 58.200 0.199 0.000 1.031 105 S CB 1.596 65.020 63.200 0.374 0.000 0.892 105 S HN 0.421 nan 8.310 nan 0.000 0.529 106 E N 1.578 121.940 120.200 0.270 0.000 2.014 106 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 106 E C 0.018 176.669 176.600 0.085 0.000 0.980 106 E CA 0.839 57.360 56.400 0.201 0.000 0.807 106 E CB -0.403 29.362 29.700 0.107 0.000 0.770 106 E HN 0.822 nan 8.360 nan 0.000 0.451 107 H N 0.839 120.007 119.070 0.162 0.000 2.871 107 H HA 0.081 4.637 4.556 -0.000 0.000 0.355 107 H C 0.200 175.598 175.328 0.117 0.000 1.092 107 H CA 0.705 56.827 56.048 0.124 0.000 1.420 107 H CB 0.566 30.420 29.762 0.154 0.000 1.400 107 H HN 0.085 nan 8.280 nan 0.000 0.604 108 T N -1.007 113.600 114.554 0.088 0.000 2.908 108 T HA 0.615 4.965 4.350 -0.000 0.000 0.290 108 T C -0.801 173.839 174.700 -0.099 0.000 1.034 108 T CA -1.022 61.062 62.100 -0.027 0.000 1.010 108 T CB 1.211 70.041 68.868 -0.063 0.000 1.068 108 T HN 0.286 nan 8.240 nan 0.000 0.481 109 V N 2.818 122.661 119.914 -0.118 0.000 2.349 109 V HA 0.359 4.479 4.120 -0.000 0.000 0.284 109 V C -0.555 175.490 176.094 -0.080 0.000 1.014 109 V CA -0.659 61.557 62.300 -0.140 0.000 0.826 109 V CB 0.670 32.448 31.823 -0.076 0.000 1.009 109 V HN 1.123 nan 8.190 nan 0.000 0.431 110 D N 4.629 124.989 120.400 -0.067 0.000 2.697 110 D HA -0.185 4.455 4.640 -0.000 0.000 0.238 110 D C 1.379 177.679 176.300 0.001 0.000 1.152 110 D CA 1.795 55.805 54.000 0.017 0.000 0.666 110 D CB -0.993 39.825 40.800 0.031 0.000 1.037 110 D HN 1.327 nan 8.370 nan 0.000 0.423 111 G N -2.220 106.576 108.800 -0.007 0.000 2.284 111 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 111 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 111 G C 0.486 175.338 174.900 -0.079 0.000 0.997 111 G CA 0.362 45.445 45.100 -0.029 0.000 0.621 111 G HN 0.651 nan 8.290 nan 0.000 0.534 112 V N 1.249 121.094 119.914 -0.115 0.000 2.465 112 V HA 0.582 4.701 4.120 -0.000 0.000 0.279 112 V C 0.500 176.434 176.094 -0.267 0.000 1.045 112 V CA -0.181 62.000 62.300 -0.199 0.000 0.938 112 V CB 1.580 33.272 31.823 -0.218 0.000 0.986 112 V HN 0.352 nan 8.190 nan 0.000 0.467 113 K N 3.192 123.409 120.400 -0.305 0.000 2.221 113 K HA 0.663 4.983 4.320 -0.000 0.000 0.243 113 K C -1.503 174.860 176.600 -0.396 0.000 0.968 113 K CA -0.494 55.647 56.287 -0.244 0.000 0.846 113 K CB 1.885 34.285 32.500 -0.167 0.000 1.141 113 K HN 0.527 nan 8.250 nan 0.000 0.434 114 Y N -0.945 119.262 120.300 -0.155 0.000 2.659 114 Y HA 0.405 4.955 4.550 -0.000 0.000 0.333 114 Y C 0.753 176.628 175.900 -0.041 0.000 1.064 114 Y CA -0.671 57.375 58.100 -0.091 0.000 1.141 114 Y CB 1.711 40.124 38.460 -0.079 0.000 1.316 114 Y HN 0.683 nan 8.280 nan 0.000 0.509 115 A N 0.247 123.171 122.820 0.173 0.000 2.147 115 A HA 0.647 4.967 4.320 -0.000 0.000 0.211 115 A C 0.454 178.128 177.584 0.150 0.000 1.160 115 A CA 1.006 53.094 52.037 0.087 0.000 0.781 115 A CB -0.226 18.820 19.000 0.076 0.000 0.842 115 A HN 0.720 nan 8.150 nan 0.000 0.475 116 A N -1.034 121.923 122.820 0.228 0.000 2.601 116 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 116 A C -1.179 176.589 177.584 0.306 0.000 1.075 116 A CA -0.442 51.770 52.037 0.291 0.000 0.671 116 A CB 0.719 19.906 19.000 0.311 0.000 1.277 116 A HN 0.140 nan 8.150 nan 0.000 0.417 117 E N 0.403 120.791 120.200 0.314 0.000 2.199 117 E HA 0.536 4.886 4.350 -0.000 0.000 0.265 117 E C -1.716 174.963 176.600 0.131 0.000 0.882 117 E CA -0.607 55.941 56.400 0.247 0.000 0.759 117 E CB 1.593 31.483 29.700 0.316 0.000 1.148 117 E HN 0.627 nan 8.360 nan 0.000 0.412 118 L N 4.899 126.185 121.223 0.106 0.000 2.289 118 L HA 0.375 4.715 4.340 -0.000 0.000 0.285 118 L C -1.282 175.706 176.870 0.195 0.000 1.049 118 L CA -0.150 54.743 54.840 0.089 0.000 0.804 118 L CB 0.824 42.934 42.059 0.085 0.000 1.195 118 L HN 0.620 nan 8.230 nan 0.000 0.428 119 H N 5.451 124.550 119.070 0.049 0.000 2.539 119 H HA 0.432 4.988 4.556 -0.000 0.000 0.332 119 H C -1.105 174.243 175.328 0.033 0.000 1.031 119 H CA -0.962 55.093 56.048 0.010 0.000 1.206 119 H CB 1.594 31.334 29.762 -0.036 0.000 1.446 119 H HN 0.418 nan 8.280 nan 0.000 0.496 120 L N 4.628 125.975 121.223 0.206 0.000 2.262 120 L HA 0.197 4.537 4.340 -0.000 0.000 0.288 120 L C -0.471 176.544 176.870 0.242 0.000 1.035 120 L CA -0.491 54.494 54.840 0.242 0.000 0.820 120 L CB 1.231 43.468 42.059 0.296 0.000 1.204 120 L HN 0.408 nan 8.230 nan 0.000 0.424 121 V N 3.242 123.260 119.914 0.174 0.000 2.432 121 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 121 V C -0.303 175.818 176.094 0.045 0.000 1.043 121 V CA -0.655 61.764 62.300 0.198 0.000 0.925 121 V CB 0.568 32.574 31.823 0.303 0.000 0.985 121 V HN 0.637 nan 8.190 nan 0.000 0.466 122 H N 3.390 122.560 119.070 0.166 0.000 2.834 122 H HA 0.759 5.315 4.556 -0.000 0.000 0.369 122 H C -0.583 175.011 175.328 0.445 0.000 1.174 122 H CA -0.853 55.331 56.048 0.226 0.000 1.165 122 H CB 1.759 31.600 29.762 0.131 0.000 1.820 122 H HN 0.805 nan 8.280 nan 0.000 0.558 123 W N 0.414 121.923 121.300 0.348 0.000 3.083 123 W HA 0.429 5.089 4.660 -0.001 0.000 0.333 123 W C -1.304 175.120 176.519 -0.159 0.000 1.217 123 W CA -0.765 56.706 57.345 0.209 0.000 1.170 123 W CB 1.380 31.030 29.460 0.318 0.000 1.437 123 W HN 0.429 nan 8.180 nan 0.000 0.557 124 N N 2.821 121.372 118.700 -0.248 0.000 2.444 124 N HA 0.374 5.113 4.740 -0.000 0.000 0.271 124 N C -2.346 172.957 175.510 -0.345 0.000 1.069 124 N CA -1.524 51.085 53.050 -0.734 0.000 0.965 124 N CB 1.306 39.304 38.487 -0.814 0.000 1.092 124 N HN -0.009 nan 8.380 nan 0.000 0.476 128 Y N 2.307 122.660 120.300 0.087 0.000 2.625 128 Y HA 0.295 4.845 4.550 -0.000 0.000 0.285 128 Y C 0.442 176.428 175.900 0.144 0.000 1.168 128 Y CA -0.490 57.668 58.100 0.096 0.000 1.250 128 Y CB 0.521 39.026 38.460 0.075 0.000 1.130 128 Y HN 0.152 nan 8.280 nan 0.000 0.526 129 N N -0.015 118.861 118.700 0.293 0.000 2.924 129 N HA -0.176 4.563 4.740 -0.000 0.000 0.210 129 N C 0.043 175.711 175.510 0.263 0.000 0.902 129 N CA 1.944 55.133 53.050 0.231 0.000 1.061 129 N CB -1.062 37.513 38.487 0.147 0.000 0.985 129 N HN 0.491 nan 8.380 nan 0.000 0.600 130 T N -4.081 110.603 114.554 0.216 0.000 3.559 130 T HA 0.285 4.634 4.350 -0.000 0.000 0.391 130 T C 0.307 174.656 174.700 -0.586 0.000 1.522 130 T CA -0.054 61.930 62.100 -0.194 0.000 1.159 130 T CB -0.106 68.713 68.868 -0.082 0.000 1.384 130 T HN 0.015 nan 8.240 nan 0.000 0.475 131 F N 2.888 122.030 119.950 -1.347 0.000 2.147 131 F HA -0.059 4.468 4.527 -0.000 0.000 0.301 131 F C 2.231 177.763 175.800 -0.446 0.000 1.084 131 F CA 1.869 59.173 58.000 -1.161 0.000 1.268 131 F CB 0.112 38.500 39.000 -1.021 0.000 1.009 131 F HN 0.657 nan 8.300 nan 0.000 0.486 132 K N 0.309 120.498 120.400 -0.353 0.000 2.167 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 132 K C 1.894 178.340 176.600 -0.257 0.000 1.052 132 K CA 1.373 57.482 56.287 -0.296 0.000 0.956 132 K CB -0.140 32.290 32.500 -0.116 0.000 0.735 132 K HN 0.406 nan 8.250 nan 0.000 0.451 133 E N -0.485 119.601 120.200 -0.190 0.000 2.285 133 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 133 E C 1.379 177.884 176.600 -0.158 0.000 0.997 133 E CA 0.447 56.771 56.400 -0.126 0.000 0.845 133 E CB 0.212 29.893 29.700 -0.033 0.000 0.782 133 E HN 0.294 nan 8.360 nan 0.000 0.491 134 A N 0.300 123.024 122.820 -0.160 0.000 2.178 134 A HA 0.036 4.355 4.320 -0.000 0.000 0.211 134 A C 1.820 179.282 177.584 -0.203 0.000 1.157 134 A CA 0.163 52.128 52.037 -0.120 0.000 0.780 134 A CB -0.131 18.958 19.000 0.150 0.000 0.828 134 A HN 0.143 nan 8.150 nan 0.000 0.476 135 L N -0.956 120.090 121.223 -0.296 0.000 2.465 135 L HA -0.045 4.295 4.340 -0.000 0.000 0.224 135 L C 1.666 178.447 176.870 -0.149 0.000 1.145 135 L CA 0.920 55.623 54.840 -0.228 0.000 0.834 135 L CB -0.135 41.743 42.059 -0.301 0.000 0.944 135 L HN 0.282 nan 8.230 nan 0.000 0.451 136 K N -0.971 119.322 120.400 -0.178 0.000 2.358 136 K HA 0.141 4.460 4.320 -0.000 0.000 0.197 136 K C 0.148 176.632 176.600 -0.193 0.000 1.025 136 K CA -0.089 56.106 56.287 -0.153 0.000 1.104 136 K CB 0.480 32.895 32.500 -0.141 0.000 0.855 136 K HN 0.166 nan 8.250 nan 0.000 0.531 137 Q N 0.458 120.099 119.800 -0.266 0.000 2.248 137 Q HA 0.188 4.528 4.340 -0.000 0.000 0.263 137 Q C 0.812 176.736 176.000 -0.128 0.000 1.007 137 Q CA -0.264 55.367 55.803 -0.287 0.000 0.877 137 Q CB 1.730 30.077 28.738 -0.653 0.000 1.315 137 Q HN 0.182 nan 8.270 nan 0.000 0.454 138 R N 0.233 120.692 120.500 -0.067 0.000 2.153 138 R HA -0.071 4.269 4.340 -0.000 0.000 0.218 138 R C 0.087 176.403 176.300 0.027 0.000 1.072 138 R CA 1.703 57.800 56.100 -0.004 0.000 0.990 138 R CB 0.152 30.459 30.300 0.013 0.000 0.889 138 R HN 0.479 nan 8.270 nan 0.000 0.452 139 D N -0.430 120.013 120.400 0.071 0.000 2.788 139 D HA 0.138 4.778 4.640 -0.000 0.000 0.289 139 D C 0.849 177.327 176.300 0.296 0.000 1.340 139 D CA -0.311 53.783 54.000 0.156 0.000 0.831 139 D CB 0.672 41.587 40.800 0.193 0.000 1.103 139 D HN 0.247 nan 8.370 nan 0.000 0.476 140 G N 0.149 109.069 108.800 0.201 0.000 2.459 140 G HA2 0.105 4.065 3.960 -0.000 0.000 0.213 140 G HA3 0.105 4.065 3.960 -0.000 0.000 0.213 140 G C 0.508 175.615 174.900 0.346 0.000 1.155 140 G CA 0.103 45.384 45.100 0.302 0.000 0.811 140 G HN 0.247 nan 8.290 nan 0.000 0.534 141 I N 1.399 122.103 120.570 0.223 0.000 2.472 141 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 141 I C 0.336 176.507 176.117 0.090 0.000 1.016 141 I CA -0.777 60.646 61.300 0.205 0.000 1.348 141 I CB 1.839 39.861 38.000 0.037 0.000 1.417 141 I HN 0.080 nan 8.210 nan 0.000 0.521 142 A N 6.384 129.255 122.820 0.085 0.000 2.291 142 A HA 0.741 5.061 4.320 -0.000 0.000 0.311 142 A C -0.903 176.519 177.584 -0.271 0.000 1.224 142 A CA -0.540 51.337 52.037 -0.267 0.000 0.821 142 A CB 0.735 19.395 19.000 -0.567 0.000 1.172 142 A HN 0.414 nan 8.150 nan 0.000 0.494 143 V N 4.443 124.048 119.914 -0.515 0.000 2.370 143 V HA 0.285 4.405 4.120 -0.000 0.000 0.283 143 V C 0.062 175.899 176.094 -0.429 0.000 1.023 143 V CA -0.266 61.739 62.300 -0.491 0.000 0.857 143 V CB 1.122 32.424 31.823 -0.869 0.000 0.985 143 V HN 0.756 nan 8.190 nan 0.000 0.443 144 I N 4.403 124.774 120.570 -0.333 0.000 2.436 144 I HA 0.358 4.527 4.170 -0.000 0.000 0.289 144 I C 1.096 177.118 176.117 -0.158 0.000 1.083 144 I CA 0.487 61.572 61.300 -0.357 0.000 1.372 144 I CB 0.741 38.432 38.000 -0.515 0.000 1.408 144 I HN 0.733 nan 8.210 nan 0.000 0.516 145 G N 7.667 116.387 108.800 -0.133 0.000 2.335 145 G HA2 0.687 4.647 3.960 -0.000 0.000 0.314 145 G HA3 0.687 4.647 3.960 -0.000 0.000 0.314 145 G C -0.624 174.131 174.900 -0.243 0.000 1.129 145 G CA -0.397 44.667 45.100 -0.059 0.000 0.912 145 G HN 0.517 nan 8.290 nan 0.000 0.443 146 I N 1.872 122.330 120.570 -0.187 0.000 2.465 146 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 146 I C -0.710 175.266 176.117 -0.233 0.000 1.014 146 I CA -0.734 60.419 61.300 -0.243 0.000 1.093 146 I CB 1.940 39.871 38.000 -0.114 0.000 1.267 146 I HN 0.249 nan 8.210 nan 0.000 0.431 147 F N 5.818 125.706 119.950 -0.104 0.000 2.389 147 F HA 0.428 4.955 4.527 -0.000 0.000 0.337 147 F C -0.084 175.634 175.800 -0.136 0.000 1.112 147 F CA -0.588 57.285 58.000 -0.212 0.000 1.192 147 F CB 0.591 39.145 39.000 -0.744 0.000 1.185 147 F HN 0.148 nan 8.300 nan 0.000 0.552 148 L N 3.515 124.847 121.223 0.183 0.000 2.305 148 L HA 0.395 4.734 4.340 -0.000 0.000 0.284 148 L C -0.219 176.776 176.870 0.208 0.000 1.013 148 L CA -0.421 54.492 54.840 0.123 0.000 0.819 148 L CB 1.322 43.424 42.059 0.071 0.000 1.227 148 L HN 0.492 nan 8.230 nan 0.000 0.417 149 K N 3.764 124.268 120.400 0.172 0.000 2.270 149 K HA 0.471 4.791 4.320 -0.000 0.000 0.255 149 K C -0.685 175.973 176.600 0.097 0.000 0.936 149 K CA -0.822 55.580 56.287 0.192 0.000 0.809 149 K CB 1.564 34.211 32.500 0.244 0.000 1.131 149 K HN 0.278 nan 8.250 nan 0.000 0.427 150 I N 2.709 123.324 120.570 0.075 0.000 2.754 150 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 150 I C 1.176 177.324 176.117 0.051 0.000 1.166 150 I CA 0.783 62.118 61.300 0.058 0.000 1.417 150 I CB 0.818 38.846 38.000 0.047 0.000 1.382 150 I HN 0.986 nan 8.210 nan 0.000 0.588 151 G N 4.317 113.157 108.800 0.067 0.000 2.593 151 G HA2 0.075 4.035 3.960 -0.000 0.000 0.103 151 G HA3 0.075 4.035 3.960 -0.000 0.000 0.103 151 G C -0.947 174.059 174.900 0.178 0.000 1.103 151 G CA -0.652 44.491 45.100 0.071 0.000 1.109 151 G HN 0.454 nan 8.290 nan 0.000 0.516 152 H N 2.534 121.625 119.070 0.034 0.000 2.764 152 H HA 0.390 4.945 4.556 -0.000 0.000 0.341 152 H C 0.902 176.260 175.328 0.049 0.000 1.072 152 H CA 0.141 56.212 56.048 0.038 0.000 1.444 152 H CB 0.698 30.480 29.762 0.033 0.000 1.458 152 H HN 0.698 nan 8.280 nan 0.000 0.572 153 E N 2.195 122.466 120.200 0.119 0.000 2.534 153 E HA -0.137 4.212 4.350 -0.000 0.000 0.264 153 E C -0.142 176.532 176.600 0.122 0.000 0.981 153 E CA 0.025 56.489 56.400 0.107 0.000 0.948 153 E CB 0.385 30.132 29.700 0.078 0.000 0.934 153 E HN 0.438 nan 8.360 nan 0.000 0.459 154 N N 2.548 121.345 118.700 0.161 0.000 2.437 154 N HA 0.102 4.842 4.740 -0.000 0.000 0.259 154 N C 0.667 176.304 175.510 0.212 0.000 0.983 154 N CA 0.024 53.178 53.050 0.174 0.000 0.937 154 N CB 1.505 40.092 38.487 0.166 0.000 1.122 154 N HN 0.716 nan 8.380 nan 0.000 0.499 155 G N 2.745 111.634 108.800 0.150 0.000 2.443 155 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 155 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 155 G C 0.978 175.979 174.900 0.168 0.000 1.131 155 G CA 0.683 45.866 45.100 0.139 0.000 0.775 155 G HN 0.587 nan 8.290 nan 0.000 0.547 156 E N -0.738 119.571 120.200 0.183 0.000 2.371 156 E HA 0.149 4.499 4.350 -0.000 0.000 0.194 156 E C 1.600 178.423 176.600 0.372 0.000 1.012 156 E CA -0.107 56.401 56.400 0.180 0.000 0.860 156 E CB -0.167 29.574 29.700 0.069 0.000 0.811 156 E HN 0.540 nan 8.360 nan 0.000 0.502 157 F N 0.483 120.562 119.950 0.216 0.000 2.387 157 F HA -0.056 4.471 4.527 -0.000 0.000 0.294 157 F C 2.219 178.199 175.800 0.300 0.000 1.093 157 F CA 0.386 58.554 58.000 0.279 0.000 1.420 157 F CB 0.414 39.525 39.000 0.185 0.000 1.086 157 F HN -0.057 nan 8.300 nan 0.000 0.531 158 Q N 1.304 121.237 119.800 0.221 0.000 2.061 158 Q HA -0.228 4.111 4.340 -0.000 0.000 0.204 158 Q C 1.942 178.000 176.000 0.097 0.000 0.984 158 Q CA 2.445 58.301 55.803 0.089 0.000 0.846 158 Q CB -0.575 28.225 28.738 0.103 0.000 0.902 158 Q HN 0.605 nan 8.270 nan 0.000 0.421 159 I N -0.241 120.458 120.570 0.215 0.000 2.113 159 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 159 I C 2.032 178.328 176.117 0.299 0.000 1.057 159 I CA 1.852 63.323 61.300 0.285 0.000 1.314 159 I CB -0.449 37.799 38.000 0.414 0.000 1.022 159 I HN 0.301 nan 8.210 nan 0.000 0.408 160 F N 1.159 121.215 119.950 0.176 0.000 2.102 160 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 160 F C 2.213 177.850 175.800 -0.271 0.000 1.105 160 F CA 1.651 59.583 58.000 -0.114 0.000 1.239 160 F CB -0.254 38.635 39.000 -0.185 0.000 0.991 160 F HN -0.107 nan 8.300 nan 0.000 0.474 161 L N 0.096 121.111 121.223 -0.346 0.000 2.127 161 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 161 L C 2.019 178.704 176.870 -0.308 0.000 1.089 161 L CA 1.310 55.910 54.840 -0.400 0.000 0.757 161 L CB -0.823 41.067 42.059 -0.282 0.000 0.899 161 L HN 0.135 nan 8.230 nan 0.000 0.434 162 D N 0.256 120.542 120.400 -0.191 0.000 2.178 162 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 162 D C 2.052 178.253 176.300 -0.165 0.000 0.974 162 D CA 1.312 55.239 54.000 -0.122 0.000 0.841 162 D CB 0.098 40.876 40.800 -0.037 0.000 0.953 162 D HN 0.291 nan 8.370 nan 0.000 0.478 163 A N 0.120 122.790 122.820 -0.249 0.000 2.252 163 A HA 0.059 4.379 4.320 -0.000 0.000 0.207 163 A C 2.042 179.407 177.584 -0.365 0.000 1.194 163 A CA 0.173 52.037 52.037 -0.289 0.000 0.809 163 A CB -0.437 18.348 19.000 -0.359 0.000 0.814 163 A HN 0.190 nan 8.150 nan 0.000 0.482 164 L N -1.331 119.670 121.223 -0.371 0.000 2.307 164 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 164 L C 1.410 178.151 176.870 -0.215 0.000 1.099 164 L CA 0.385 55.016 54.840 -0.349 0.000 0.816 164 L CB -0.389 41.457 42.059 -0.355 0.000 0.952 164 L HN 0.238 nan 8.230 nan 0.000 0.455 165 D N 1.303 121.600 120.400 -0.171 0.000 2.311 165 D HA -0.232 4.408 4.640 -0.000 0.000 0.204 165 D C 1.615 177.855 176.300 -0.100 0.000 1.000 165 D CA 1.414 55.345 54.000 -0.115 0.000 0.910 165 D CB 0.041 40.786 40.800 -0.091 0.000 0.900 165 D HN 0.457 nan 8.370 nan 0.000 0.463 166 K N -0.358 119.971 120.400 -0.120 0.000 2.353 166 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 166 K C 1.563 178.104 176.600 -0.099 0.000 1.031 166 K CA 0.196 56.426 56.287 -0.096 0.000 1.079 166 K CB 0.775 33.220 32.500 -0.092 0.000 0.857 166 K HN 0.255 nan 8.250 nan 0.000 0.535 167 I N -3.290 117.208 120.570 -0.119 0.000 4.442 167 I HA 0.208 4.377 4.170 -0.000 0.000 0.331 167 I C 0.926 176.993 176.117 -0.083 0.000 1.364 167 I CA -0.603 60.634 61.300 -0.106 0.000 1.207 167 I CB 0.422 38.340 38.000 -0.137 0.000 1.298 167 I HN -0.226 nan 8.210 nan 0.000 0.463 168 K N 1.179 121.530 120.400 -0.082 0.000 2.393 168 K HA -0.250 4.069 4.320 -0.000 0.000 0.213 168 K C 0.864 177.447 176.600 -0.030 0.000 0.942 168 K CA 2.492 58.747 56.287 -0.054 0.000 0.932 168 K CB -0.996 31.477 32.500 -0.045 0.000 1.087 168 K HN 0.455 nan 8.250 nan 0.000 0.504 169 T N 0.593 115.128 114.554 -0.032 0.000 2.875 169 T HA 0.176 4.526 4.350 -0.000 0.000 0.284 169 T C -0.497 174.188 174.700 -0.025 0.000 0.995 169 T CA -0.664 61.424 62.100 -0.019 0.000 1.060 169 T CB 1.306 70.162 68.868 -0.020 0.000 0.967 169 T HN 0.176 nan 8.240 nan 0.000 0.476 170 K N 1.861 122.252 120.400 -0.015 0.000 2.611 170 K HA 0.078 4.398 4.320 -0.000 0.000 0.280 170 K C 1.314 177.890 176.600 -0.040 0.000 0.964 170 K CA 1.399 57.670 56.287 -0.028 0.000 1.029 170 K CB -0.388 32.102 32.500 -0.017 0.000 0.862 170 K HN 0.821 nan 8.250 nan 0.000 0.501 171 G N 2.665 111.432 108.800 -0.056 0.000 2.358 171 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.224 171 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.224 171 G C -0.123 174.741 174.900 -0.060 0.000 1.073 171 G CA 0.234 45.300 45.100 -0.055 0.000 0.635 171 G HN 0.614 nan 8.290 nan 0.000 0.509 172 K N 1.558 121.921 120.400 -0.060 0.000 2.298 172 K HA 0.485 4.804 4.320 -0.000 0.000 0.280 172 K C -0.070 176.485 176.600 -0.074 0.000 1.032 172 K CA 0.026 56.276 56.287 -0.062 0.000 0.958 172 K CB 1.064 33.526 32.500 -0.063 0.000 0.978 172 K HN 0.485 nan 8.250 nan 0.000 0.472 173 E N 0.495 120.654 120.200 -0.068 0.000 2.320 173 E HA 0.695 5.045 4.350 -0.000 0.000 0.264 173 E C -1.671 174.889 176.600 -0.067 0.000 0.923 173 E CA -0.888 55.468 56.400 -0.074 0.000 0.796 173 E CB 1.954 31.615 29.700 -0.065 0.000 1.262 173 E HN 0.651 nan 8.360 nan 0.000 0.428 174 A N 2.356 125.135 122.820 -0.068 0.000 2.586 174 A HA 0.595 4.914 4.320 -0.000 0.000 0.291 174 A C -2.895 174.675 177.584 -0.024 0.000 1.062 174 A CA -1.155 50.852 52.037 -0.050 0.000 0.666 174 A CB 1.629 20.589 19.000 -0.066 0.000 1.281 174 A HN 0.373 nan 8.150 nan 0.000 0.421 175 P HA 0.681 nan 4.420 nan 0.000 0.284 175 P C -1.349 176.023 177.300 0.121 0.000 1.258 175 P CA -0.002 63.117 63.100 0.031 0.000 0.824 175 P CB 0.537 32.244 31.700 0.010 0.000 1.038 176 F N 1.692 121.585 119.950 -0.094 0.000 3.361 176 F HA 0.282 4.809 4.527 -0.000 0.000 0.390 176 F C -0.577 175.170 175.800 -0.087 0.000 1.251 176 F CA -0.051 57.891 58.000 -0.097 0.000 1.260 176 F CB 0.281 39.194 39.000 -0.145 0.000 1.847 176 F HN 0.234 nan 8.300 nan 0.000 0.673 177 T N -0.278 114.083 114.554 -0.323 0.000 2.905 177 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 177 T C -0.155 174.370 174.700 -0.291 0.000 1.031 177 T CA -0.925 61.017 62.100 -0.263 0.000 1.002 177 T CB 1.757 70.551 68.868 -0.122 0.000 1.200 177 T HN 0.427 nan 8.240 nan 0.000 0.560 178 K N -0.087 120.230 120.400 -0.139 0.000 3.689 178 K HA -0.164 4.156 4.320 -0.000 0.000 0.276 178 K C -1.245 175.334 176.600 -0.035 0.000 0.932 178 K CA 0.355 56.599 56.287 -0.072 0.000 0.758 178 K CB -1.788 30.677 32.500 -0.057 0.000 1.500 178 K HN 0.546 nan 8.250 nan 0.000 0.448 179 F N 1.317 121.181 119.950 -0.142 0.000 2.617 179 F HA 0.270 4.797 4.527 -0.000 0.000 0.325 179 F C -0.950 174.930 175.800 0.134 0.000 1.179 179 F CA -1.493 56.491 58.000 -0.027 0.000 0.965 179 F CB 1.326 40.282 39.000 -0.074 0.000 1.232 179 F HN 0.041 nan 8.300 nan 0.000 0.461 180 D N 8.226 128.550 120.400 -0.127 0.000 2.359 180 D HA 0.383 5.023 4.640 -0.000 0.000 0.230 180 D C -2.141 174.058 176.300 -0.168 0.000 1.118 180 D CA -2.442 51.548 54.000 -0.017 0.000 0.844 180 D CB 2.111 42.884 40.800 -0.046 0.000 1.059 180 D HN 0.250 nan 8.370 nan 0.000 0.493 181 P HA -0.009 nan 4.420 nan 0.000 0.251 181 P C 1.247 178.438 177.300 -0.181 0.000 1.223 181 P CA 0.257 63.447 63.100 0.149 0.000 0.796 181 P CB 0.143 31.956 31.700 0.188 0.000 1.068 182 S N 0.629 116.115 115.700 -0.357 0.000 2.400 182 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 182 S C 2.054 176.293 174.600 -0.602 0.000 1.025 182 S CA 1.763 59.386 58.200 -0.962 0.000 0.993 182 S CB -1.797 60.916 63.200 -0.811 0.000 0.808 182 S HN 0.306 nan 8.310 nan 0.000 0.478 183 S N 2.999 118.503 115.700 -0.327 0.000 2.421 183 S HA -0.173 4.296 4.470 -0.000 0.000 0.239 183 S C 1.756 176.302 174.600 -0.090 0.000 1.054 183 S CA 1.720 59.799 58.200 -0.202 0.000 1.035 183 S CB -1.207 61.849 63.200 -0.240 0.000 0.840 183 S HN 0.672 nan 8.310 nan 0.000 0.475 184 L N -0.548 120.644 121.223 -0.051 0.000 2.395 184 L HA 0.224 4.564 4.340 -0.000 0.000 0.218 184 L C 0.540 177.543 176.870 0.221 0.000 1.130 184 L CA -0.102 54.798 54.840 0.101 0.000 0.826 184 L CB -0.586 41.557 42.059 0.141 0.000 0.941 184 L HN 0.209 nan 8.230 nan 0.000 0.451 185 F N 2.091 122.050 119.950 0.015 0.000 2.506 185 F HA 0.227 4.754 4.527 -0.000 0.000 0.351 185 F C -1.214 174.591 175.800 0.008 0.000 1.136 185 F CA -3.278 54.738 58.000 0.027 0.000 1.298 185 F CB -0.664 38.373 39.000 0.061 0.000 1.145 185 F HN -0.091 nan 8.300 nan 0.000 0.593 186 P HA 0.358 nan 4.420 nan 0.000 0.297 186 P C -0.144 177.188 177.300 0.052 0.000 1.307 186 P CA -0.265 62.882 63.100 0.079 0.000 0.773 186 P CB 0.977 32.695 31.700 0.031 0.000 1.265 187 A N -0.216 122.607 122.820 0.006 0.000 1.872 187 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 187 A C 1.565 179.114 177.584 -0.059 0.000 1.187 187 A CA 1.275 53.300 52.037 -0.022 0.000 0.614 187 A CB -1.145 17.838 19.000 -0.028 0.000 0.826 187 A HN 0.576 nan 8.150 nan 0.000 0.442 188 S N -0.382 115.272 115.700 -0.076 0.000 2.580 188 S HA 0.352 4.821 4.470 -0.000 0.000 0.274 188 S C 0.632 175.165 174.600 -0.112 0.000 1.329 188 S CA -0.607 57.523 58.200 -0.117 0.000 1.036 188 S CB 0.275 63.384 63.200 -0.152 0.000 0.919 188 S HN 0.421 nan 8.310 nan 0.000 0.515 189 R N 2.193 122.598 120.500 -0.159 0.000 2.652 189 R HA 0.225 4.564 4.340 -0.000 0.000 0.372 189 R C -0.952 175.369 176.300 0.035 0.000 1.104 189 R CA -0.557 55.467 56.100 -0.126 0.000 1.072 189 R CB -0.250 29.667 30.300 -0.639 0.000 1.367 189 R HN 0.493 nan 8.270 nan 0.000 0.577 190 D N 2.233 122.586 120.400 -0.079 0.000 2.443 190 D HA 0.012 4.652 4.640 -0.000 0.000 0.239 190 D C -0.091 176.194 176.300 -0.025 0.000 1.136 190 D CA 0.795 54.721 54.000 -0.124 0.000 0.879 190 D CB 0.412 40.881 40.800 -0.552 0.000 1.195 190 D HN 0.211 nan 8.370 nan 0.000 0.443 191 Y N -0.959 119.337 120.300 -0.006 0.000 2.504 191 Y HA 0.540 5.090 4.550 -0.000 0.000 0.344 191 Y C -1.491 174.422 175.900 0.022 0.000 1.023 191 Y CA -1.394 56.718 58.100 0.021 0.000 1.020 191 Y CB 1.023 39.566 38.460 0.139 0.000 1.282 191 Y HN 0.225 nan 8.280 nan 0.000 0.454 192 W N 2.674 124.173 121.300 0.331 0.000 2.469 192 W HA 0.552 5.211 4.660 -0.000 0.000 0.320 192 W C -0.619 176.060 176.519 0.268 0.000 1.086 192 W CA -0.771 56.711 57.345 0.230 0.000 1.211 192 W CB 2.348 31.921 29.460 0.188 0.000 1.298 192 W HN 0.698 nan 8.180 nan 0.000 0.525 193 T N 3.915 118.748 114.554 0.465 0.000 2.824 193 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 193 T C -1.295 173.608 174.700 0.339 0.000 0.993 193 T CA -0.190 62.114 62.100 0.341 0.000 0.967 193 T CB 0.806 69.860 68.868 0.309 0.000 0.960 193 T HN 0.313 nan 8.240 nan 0.000 0.441 194 Y N 1.451 121.862 120.300 0.185 0.000 2.655 194 Y HA 0.648 5.198 4.550 -0.000 0.000 0.336 194 Y C -1.101 174.912 175.900 0.190 0.000 1.154 194 Y CA -1.306 56.884 58.100 0.149 0.000 1.055 194 Y CB 1.161 39.680 38.460 0.098 0.000 1.295 194 Y HN 0.421 nan 8.280 nan 0.000 0.465 195 Q N 1.582 121.489 119.800 0.177 0.000 2.296 195 Q HA 0.591 4.931 4.340 -0.000 0.000 0.257 195 Q C -0.438 175.702 176.000 0.233 0.000 0.942 195 Q CA 0.011 55.881 55.803 0.112 0.000 0.939 195 Q CB 1.773 30.574 28.738 0.104 0.000 1.198 195 Q HN 1.045 nan 8.270 nan 0.000 0.429 196 G N 1.138 110.053 108.800 0.192 0.000 3.000 196 G HA2 0.477 4.437 3.960 -0.000 0.000 0.170 196 G HA3 0.477 4.437 3.960 -0.000 0.000 0.170 196 G C -0.957 174.097 174.900 0.257 0.000 1.160 196 G CA -0.155 45.138 45.100 0.321 0.000 0.945 196 G HN 0.572 nan 8.290 nan 0.000 0.593 197 S N -1.049 114.875 115.700 0.372 0.000 2.671 197 S HA 0.766 5.236 4.470 -0.000 0.000 0.299 197 S C -0.916 173.866 174.600 0.303 0.000 1.116 197 S CA -0.693 57.666 58.200 0.265 0.000 0.912 197 S CB 1.582 64.927 63.200 0.242 0.000 1.130 197 S HN 0.350 nan 8.310 nan 0.000 0.501 198 F N 1.475 121.536 119.950 0.185 0.000 2.518 198 F HA 0.248 4.775 4.527 -0.000 0.000 0.359 198 F C 2.205 178.142 175.800 0.228 0.000 1.118 198 F CA 0.498 58.623 58.000 0.209 0.000 1.287 198 F CB 1.007 40.068 39.000 0.101 0.000 1.132 198 F HN 0.895 nan 8.300 nan 0.000 0.587 199 T N -2.535 112.327 114.554 0.513 0.000 3.107 199 T HA 0.088 4.438 4.350 -0.000 0.000 0.249 199 T C 0.447 175.353 174.700 0.344 0.000 1.096 199 T CA 0.403 62.754 62.100 0.419 0.000 1.012 199 T CB -0.636 68.474 68.868 0.403 0.000 0.977 199 T HN 0.600 nan 8.240 nan 0.000 0.527 200 T N -0.708 113.904 114.554 0.097 0.000 2.924 200 T HA 0.630 4.980 4.350 -0.000 0.000 0.291 200 T C -3.329 170.853 174.700 -0.863 0.000 1.045 200 T CA -2.535 59.247 62.100 -0.530 0.000 1.015 200 T CB 1.642 70.372 68.868 -0.230 0.000 1.103 200 T HN -0.216 nan 8.240 nan 0.000 0.496 201 P HA 0.193 nan 4.420 nan 0.000 0.264 201 P C -2.084 174.584 177.300 -1.053 0.000 1.183 201 P CA -0.845 61.293 63.100 -1.604 0.000 0.763 201 P CB 0.062 30.098 31.700 -2.774 0.000 0.807 202 P HA 0.192 nan 4.420 nan 0.000 0.261 202 P C -0.679 176.484 177.300 -0.229 0.000 1.352 202 P CA 0.039 62.852 63.100 -0.478 0.000 0.891 202 P CB -0.239 31.364 31.700 -0.162 0.000 1.383 203 C N -0.590 118.589 119.300 -0.202 0.000 4.545 203 C HA -0.127 4.332 4.460 -0.000 0.000 0.300 203 C C 0.496 175.549 174.990 0.105 0.000 1.337 203 C CA -0.132 58.895 59.018 0.015 0.000 2.032 203 C CB -3.065 24.698 27.740 0.039 0.000 1.236 203 C HN 0.375 nan 8.230 nan 0.000 0.774 204 E N 0.561 120.838 120.200 0.130 0.000 2.392 204 E HA 0.250 4.600 4.350 -0.000 0.000 0.264 204 E C 0.460 177.162 176.600 0.171 0.000 1.024 204 E CA 0.455 56.938 56.400 0.138 0.000 0.903 204 E CB 0.445 30.214 29.700 0.115 0.000 0.963 204 E HN 0.523 nan 8.360 nan 0.000 0.432 205 E N 1.971 122.230 120.200 0.098 0.000 2.127 205 E HA 0.085 4.435 4.350 -0.000 0.000 0.262 205 E C -0.217 176.409 176.600 0.043 0.000 1.144 205 E CA -0.167 56.283 56.400 0.084 0.000 1.144 205 E CB -0.176 29.570 29.700 0.078 0.000 1.297 205 E HN 0.662 nan 8.360 nan 0.000 0.469 206 C N -0.319 118.996 119.300 0.025 0.000 3.724 206 C HA 0.418 4.878 4.460 -0.000 0.000 0.327 206 C C 0.694 175.638 174.990 -0.077 0.000 1.490 206 C CA -0.583 58.427 59.018 -0.013 0.000 1.825 206 C CB -0.399 27.356 27.740 0.025 0.000 2.613 206 C HN 0.328 nan 8.230 nan 0.000 0.692 207 I N 3.049 123.528 120.570 -0.151 0.000 2.321 207 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 207 I C -0.444 175.499 176.117 -0.290 0.000 0.998 207 I CA -0.354 60.737 61.300 -0.347 0.000 1.227 207 I CB 1.569 39.139 38.000 -0.717 0.000 1.368 207 I HN -0.089 nan 8.210 nan 0.000 0.466 208 V N 5.746 125.490 119.914 -0.283 0.000 2.387 208 V HA 0.058 4.178 4.120 -0.000 0.000 0.260 208 V C -0.367 175.482 176.094 -0.409 0.000 1.054 208 V CA -0.410 61.729 62.300 -0.267 0.000 0.967 208 V CB -0.586 31.118 31.823 -0.199 0.000 1.036 208 V HN 0.559 nan 8.190 nan 0.000 0.481 209 W N 5.105 126.163 121.300 -0.402 0.000 2.287 209 W HA 0.588 5.248 4.660 -0.000 0.000 0.313 209 W C -0.340 175.995 176.519 -0.307 0.000 1.267 209 W CA -0.523 56.565 57.345 -0.429 0.000 1.201 209 W CB 1.001 30.060 29.460 -0.667 0.000 1.196 209 W HN 0.334 nan 8.180 nan 0.000 0.536 210 L N 5.228 126.382 121.223 -0.116 0.000 2.384 210 L HA 0.347 4.687 4.340 -0.000 0.000 0.261 210 L C -0.468 176.349 176.870 -0.088 0.000 1.024 210 L CA -0.271 54.475 54.840 -0.158 0.000 0.899 210 L CB 0.303 42.037 42.059 -0.542 0.000 1.243 210 L HN 0.266 nan 8.230 nan 0.000 0.449 211 L N 3.956 125.240 121.223 0.103 0.000 2.276 211 L HA 0.429 4.769 4.340 -0.000 0.000 0.286 211 L C -0.253 176.715 176.870 0.163 0.000 1.061 211 L CA -0.508 54.379 54.840 0.079 0.000 0.807 211 L CB 1.128 43.275 42.059 0.147 0.000 1.177 211 L HN 0.394 nan 8.230 nan 0.000 0.429 212 L N 4.464 125.679 121.223 -0.014 0.000 2.290 212 L HA 0.190 4.530 4.340 -0.000 0.000 0.284 212 L C 1.455 178.328 176.870 0.005 0.000 1.078 212 L CA -0.254 54.572 54.840 -0.023 0.000 0.815 212 L CB 1.187 43.200 42.059 -0.078 0.000 1.162 212 L HN 0.702 nan 8.230 nan 0.000 0.435 213 K N 2.743 123.030 120.400 -0.188 0.000 2.152 213 K HA -0.113 4.206 4.320 -0.000 0.000 0.206 213 K C 0.440 177.038 176.600 -0.004 0.000 1.048 213 K CA 1.237 57.381 56.287 -0.238 0.000 0.933 213 K CB 0.312 32.343 32.500 -0.781 0.000 0.721 213 K HN 0.625 nan 8.250 nan 0.000 0.447 214 E N 1.796 121.965 120.200 -0.053 0.000 2.174 214 E HA 0.227 4.577 4.350 -0.000 0.000 0.282 214 E C -2.486 174.123 176.600 0.015 0.000 0.992 214 E CA -2.741 53.647 56.400 -0.020 0.000 0.803 214 E CB 1.454 31.115 29.700 -0.064 0.000 1.090 214 E HN 0.122 nan 8.360 nan 0.000 0.396 215 P HA 0.110 nan 4.420 nan 0.000 0.284 215 P C -0.537 176.779 177.300 0.026 0.000 1.253 215 P CA -0.394 62.726 63.100 0.033 0.000 0.800 215 P CB 0.788 32.524 31.700 0.061 0.000 0.961 216 M N 1.758 121.363 119.600 0.009 0.000 2.162 216 M HA 0.329 4.809 4.480 -0.000 0.000 0.356 216 M C -0.016 176.273 176.300 -0.018 0.000 1.303 216 M CA -0.109 55.187 55.300 -0.008 0.000 1.116 216 M CB 0.311 32.890 32.600 -0.035 0.000 1.632 216 M HN 0.252 nan 8.290 nan 0.000 0.469 217 T N 1.925 116.479 114.554 -0.000 0.000 2.910 217 T HA 0.630 4.980 4.350 -0.000 0.000 0.293 217 T C -0.203 174.491 174.700 -0.010 0.000 1.015 217 T CA -0.739 61.370 62.100 0.016 0.000 1.094 217 T CB 1.810 70.701 68.868 0.037 0.000 0.968 217 T HN 0.801 nan 8.240 nan 0.000 0.521 218 V N 1.116 121.037 119.914 0.011 0.000 3.226 218 V HA 0.790 4.910 4.120 -0.000 0.000 0.304 218 V C -0.643 175.499 176.094 0.081 0.000 1.336 218 V CA -0.416 61.896 62.300 0.020 0.000 1.066 218 V CB 2.270 34.036 31.823 -0.095 0.000 1.087 218 V HN 1.430 nan 8.190 nan 0.000 0.451 219 S N 1.472 117.240 115.700 0.112 0.000 2.565 219 S HA 0.419 4.889 4.470 -0.000 0.000 0.290 219 S C 0.936 175.589 174.600 0.088 0.000 1.150 219 S CA 0.277 58.540 58.200 0.105 0.000 1.058 219 S CB 1.541 64.803 63.200 0.103 0.000 1.032 219 S HN 1.025 nan 8.310 nan 0.000 0.510 220 S N 1.823 117.567 115.700 0.072 0.000 2.400 220 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 220 S C 1.033 175.662 174.600 0.049 0.000 1.025 220 S CA 1.460 59.694 58.200 0.056 0.000 0.993 220 S CB -0.466 62.763 63.200 0.048 0.000 0.808 220 S HN 0.833 nan 8.310 nan 0.000 0.478 221 D N 1.297 121.727 120.400 0.051 0.000 2.213 221 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 221 D C 2.016 178.342 176.300 0.042 0.000 0.961 221 D CA 0.560 54.583 54.000 0.038 0.000 0.853 221 D CB -0.307 40.512 40.800 0.032 0.000 0.967 221 D HN 0.481 nan 8.370 nan 0.000 0.496 222 Q N -0.197 119.651 119.800 0.079 0.000 2.124 222 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 222 Q C 1.901 177.960 176.000 0.099 0.000 0.977 222 Q CA 0.813 56.690 55.803 0.123 0.000 0.850 222 Q CB -0.000 28.889 28.738 0.252 0.000 0.901 222 Q HN 0.187 nan 8.270 nan 0.000 0.429 223 M N -0.541 119.101 119.600 0.071 0.000 2.319 223 M HA -0.005 4.474 4.480 -0.000 0.000 0.265 223 M C 1.934 178.199 176.300 -0.060 0.000 1.068 223 M CA 0.881 56.191 55.300 0.016 0.000 1.118 223 M CB -0.727 31.892 32.600 0.032 0.000 1.395 223 M HN 0.164 nan 8.290 nan 0.000 0.435 224 A N -1.162 121.642 122.820 -0.027 0.000 2.132 224 A HA -0.065 4.254 4.320 -0.000 0.000 0.213 224 A C 2.205 179.753 177.584 -0.060 0.000 1.154 224 A CA 0.862 52.879 52.037 -0.033 0.000 0.753 224 A CB -0.372 18.628 19.000 -0.000 0.000 0.826 224 A HN 0.434 nan 8.150 nan 0.000 0.469 225 K N -0.722 119.635 120.400 -0.071 0.000 2.155 225 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 225 K C 1.586 178.081 176.600 -0.175 0.000 1.052 225 K CA 0.813 57.038 56.287 -0.102 0.000 0.948 225 K CB -0.156 32.289 32.500 -0.091 0.000 0.728 225 K HN 0.317 nan 8.250 nan 0.000 0.448 226 L N 0.923 121.987 121.223 -0.265 0.000 2.156 226 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 226 L C 1.826 178.380 176.870 -0.527 0.000 1.095 226 L CA 1.511 56.036 54.840 -0.525 0.000 0.770 226 L CB -0.192 41.385 42.059 -0.803 0.000 0.914 226 L HN -0.001 nan 8.230 nan 0.000 0.439 227 R N -1.530 118.781 120.500 -0.316 0.000 2.328 227 R HA 0.033 4.373 4.340 -0.000 0.000 0.200 227 R C 1.761 178.081 176.300 0.033 0.000 0.983 227 R CA 0.744 56.806 56.100 -0.064 0.000 1.062 227 R CB 0.042 30.341 30.300 -0.001 0.000 0.956 227 R HN 0.436 nan 8.270 nan 0.000 0.479 228 S N -0.774 114.917 115.700 -0.015 0.000 2.506 228 S HA 0.158 4.627 4.470 -0.000 0.000 0.230 228 S C 0.770 175.388 174.600 0.030 0.000 1.066 228 S CA -0.405 57.799 58.200 0.007 0.000 0.940 228 S CB 0.030 63.212 63.200 -0.030 0.000 0.818 228 S HN 0.098 nan 8.310 nan 0.000 0.518 229 L N 1.885 123.122 121.223 0.023 0.000 2.552 229 L HA -0.022 4.318 4.340 -0.000 0.000 0.315 229 L C -0.236 176.689 176.870 0.092 0.000 1.301 229 L CA 0.548 55.421 54.840 0.055 0.000 0.840 229 L CB -0.151 41.973 42.059 0.110 0.000 1.067 229 L HN 0.306 nan 8.230 nan 0.000 0.558 230 L N 0.249 121.515 121.223 0.073 0.000 2.359 230 L HA 0.397 4.737 4.340 -0.000 0.000 0.256 230 L C 0.156 177.063 176.870 0.061 0.000 1.026 230 L CA -0.591 54.289 54.840 0.067 0.000 0.828 230 L CB 1.892 43.975 42.059 0.039 0.000 1.406 230 L HN 0.610 nan 8.230 nan 0.000 0.413 231 S N -2.000 113.733 115.700 0.056 0.000 2.749 231 S HA 0.270 4.740 4.470 -0.000 0.000 0.246 231 S C -0.069 174.547 174.600 0.026 0.000 1.023 231 S CA -0.511 57.716 58.200 0.045 0.000 1.012 231 S CB 0.035 63.267 63.200 0.053 0.000 0.942 231 S HN 0.530 nan 8.310 nan 0.000 0.531 232 S N 1.723 117.436 115.700 0.022 0.000 2.473 232 S HA 0.833 5.303 4.470 -0.000 0.000 0.307 232 S C 0.490 175.091 174.600 0.002 0.000 1.094 232 S CA -0.684 57.523 58.200 0.011 0.000 1.070 232 S CB 1.406 64.615 63.200 0.014 0.000 1.019 232 S HN 0.622 nan 8.310 nan 0.000 0.480 233 A N 2.529 125.346 122.820 -0.005 0.000 2.474 233 A HA 0.049 4.369 4.320 -0.000 0.000 0.286 233 A C 1.292 178.872 177.584 -0.008 0.000 1.196 233 A CA 0.385 52.415 52.037 -0.011 0.000 0.924 233 A CB -0.208 18.784 19.000 -0.014 0.000 1.120 233 A HN 0.939 nan 8.150 nan 0.000 0.530 234 E N 0.275 120.468 120.200 -0.011 0.000 2.021 234 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 234 E C 1.392 177.987 176.600 -0.008 0.000 0.980 234 E CA 0.951 57.345 56.400 -0.010 0.000 0.803 234 E CB -0.345 29.347 29.700 -0.014 0.000 0.766 234 E HN 0.824 nan 8.360 nan 0.000 0.449 235 N N 1.861 120.556 118.700 -0.009 0.000 2.635 235 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 235 N C 0.189 175.696 175.510 -0.005 0.000 1.155 235 N CA 0.709 53.755 53.050 -0.007 0.000 0.927 235 N CB -0.070 38.412 38.487 -0.008 0.000 0.976 235 N HN 0.327 nan 8.380 nan 0.000 0.448 236 E N 0.301 120.499 120.200 -0.003 0.000 2.370 236 E HA 0.447 4.796 4.350 -0.000 0.000 0.259 236 E C -2.777 173.825 176.600 0.003 0.000 0.947 236 E CA -2.339 54.061 56.400 -0.000 0.000 0.809 236 E CB 0.858 30.558 29.700 -0.001 0.000 1.300 236 E HN -0.057 nan 8.360 nan 0.000 0.419 237 P HA 0.096 nan 4.420 nan 0.000 0.276 237 P C -2.392 174.917 177.300 0.014 0.000 1.264 237 P CA -0.853 62.253 63.100 0.009 0.000 0.769 237 P CB -0.356 31.350 31.700 0.010 0.000 0.840 238 P HA -0.190 nan 4.420 nan 0.000 0.272 238 P C -0.653 176.664 177.300 0.029 0.000 1.161 238 P CA 0.881 63.993 63.100 0.020 0.000 0.756 238 P CB 0.358 32.070 31.700 0.020 0.000 0.761 239 V N 3.001 122.937 119.914 0.037 0.000 2.915 239 V HA 0.226 4.346 4.120 -0.000 0.000 0.282 239 V C -2.409 173.722 176.094 0.062 0.000 1.445 239 V CA -1.290 61.039 62.300 0.050 0.000 0.953 239 V CB 2.399 34.253 31.823 0.052 0.000 1.140 239 V HN 0.556 nan 8.190 nan 0.000 0.440 240 P HA 0.266 nan 4.420 nan 0.000 0.274 240 P C -0.881 176.495 177.300 0.126 0.000 1.231 240 P CA -0.340 62.819 63.100 0.099 0.000 0.790 240 P CB 1.556 33.317 31.700 0.100 0.000 0.951 241 L N 4.384 125.710 121.223 0.171 0.000 2.288 241 L HA 0.104 4.444 4.340 -0.000 0.000 0.283 241 L C 0.868 177.916 176.870 0.297 0.000 1.072 241 L CA 0.074 55.031 54.840 0.195 0.000 0.862 241 L CB 0.168 42.372 42.059 0.241 0.000 1.245 241 L HN 0.177 nan 8.230 nan 0.000 0.432 242 V N 0.592 120.631 119.914 0.209 0.000 3.523 242 V HA 0.394 4.514 4.120 -0.000 0.000 0.255 242 V C 0.688 176.934 176.094 0.253 0.000 1.226 242 V CA 0.567 63.028 62.300 0.268 0.000 1.092 242 V CB -0.234 31.711 31.823 0.203 0.000 0.817 242 V HN 0.706 nan 8.190 nan 0.000 0.458 243 S N 1.881 117.635 115.700 0.091 0.000 2.541 243 S HA 0.625 5.095 4.470 -0.000 0.000 0.271 243 S C -0.791 173.607 174.600 -0.336 0.000 1.133 243 S CA -0.027 58.205 58.200 0.052 0.000 0.876 243 S CB 2.137 65.500 63.200 0.272 0.000 1.105 243 S HN 0.533 nan 8.310 nan 0.000 0.470 244 N N 1.206 119.638 118.700 -0.446 0.000 2.527 244 N HA 0.167 4.906 4.740 -0.000 0.000 0.279 244 N C -0.603 174.753 175.510 -0.256 0.000 1.571 244 N CA -0.553 51.913 53.050 -0.973 0.000 0.858 244 N CB -0.188 37.632 38.487 -1.112 0.000 1.422 244 N HN 0.816 nan 8.380 nan 0.000 0.491 245 W N 0.396 121.659 121.300 -0.062 0.000 2.578 245 W HA 0.676 5.336 4.660 -0.000 0.000 0.346 245 W C -0.455 176.214 176.519 0.248 0.000 1.075 245 W CA -0.894 56.527 57.345 0.128 0.000 1.233 245 W CB 0.784 30.305 29.460 0.101 0.000 1.358 245 W HN -0.095 nan 8.180 nan 0.000 0.574 246 R N 2.318 123.003 120.500 0.308 0.000 2.732 246 R HA 0.608 4.948 4.340 -0.000 0.000 0.278 246 R C -2.594 173.803 176.300 0.161 0.000 0.976 246 R CA -1.555 54.608 56.100 0.105 0.000 0.963 246 R CB 2.274 32.680 30.300 0.176 0.000 1.150 246 R HN 0.157 nan 8.270 nan 0.000 0.478 247 P HA 0.427 nan 4.420 nan 0.000 0.285 247 P C -2.711 174.602 177.300 0.022 0.000 1.280 247 P CA -2.020 61.148 63.100 0.115 0.000 0.862 247 P CB 0.995 32.700 31.700 0.007 0.000 1.153 248 P HA 0.156 nan 4.420 nan 0.000 0.271 248 P C -0.370 176.897 177.300 -0.056 0.000 1.216 248 P CA 0.106 63.176 63.100 -0.050 0.000 0.776 248 P CB 0.413 32.084 31.700 -0.048 0.000 0.881 249 Q N 3.111 122.868 119.800 -0.072 0.000 2.427 249 Q HA 0.500 4.840 4.340 -0.000 0.000 0.232 249 Q C -2.233 173.732 176.000 -0.057 0.000 1.018 249 Q CA -1.901 53.870 55.803 -0.053 0.000 0.965 249 Q CB -0.349 28.372 28.738 -0.028 0.000 1.232 249 Q HN 0.309 nan 8.270 nan 0.000 0.510 250 P HA 0.291 nan 4.420 nan 0.000 0.287 250 P C 0.534 177.810 177.300 -0.040 0.000 1.281 250 P CA -0.040 63.038 63.100 -0.037 0.000 0.781 250 P CB 0.614 32.299 31.700 -0.026 0.000 0.903 251 I N 1.017 121.554 120.570 -0.054 0.000 2.567 251 I HA -0.292 3.877 4.170 -0.000 0.000 0.257 251 I C 1.100 177.203 176.117 -0.024 0.000 1.184 251 I CA 0.628 61.889 61.300 -0.064 0.000 1.451 251 I CB -1.001 36.953 38.000 -0.077 0.000 1.089 251 I HN 0.511 nan 8.210 nan 0.000 0.441 252 N N 1.402 120.093 118.700 -0.014 0.000 1.099 252 N HA -0.366 4.374 4.740 -0.000 0.000 0.125 252 N C 0.275 175.784 175.510 -0.002 0.000 0.649 252 N CA 2.044 55.091 53.050 -0.005 0.000 0.865 252 N CB -0.908 37.581 38.487 0.004 0.000 1.240 252 N HN 0.401 nan 8.380 nan 0.000 0.580 253 N N 1.040 119.744 118.700 0.006 0.000 2.575 253 N HA 0.154 4.894 4.740 -0.000 0.000 0.275 253 N C -0.807 174.713 175.510 0.017 0.000 1.202 253 N CA -0.087 52.969 53.050 0.009 0.000 0.945 253 N CB 0.289 38.783 38.487 0.011 0.000 1.247 253 N HN 0.178 nan 8.380 nan 0.000 0.510 254 R N 0.810 121.318 120.500 0.013 0.000 2.312 254 R HA 0.327 4.666 4.340 -0.000 0.000 0.311 254 R C -0.536 175.778 176.300 0.023 0.000 1.004 254 R CA -0.576 55.543 56.100 0.032 0.000 0.902 254 R CB 1.672 31.996 30.300 0.041 0.000 1.073 254 R HN -0.014 nan 8.270 nan 0.000 0.457 255 V N 4.860 124.804 119.914 0.050 0.000 2.368 255 V HA 0.122 4.242 4.120 -0.000 0.000 0.266 255 V C 0.202 176.342 176.094 0.078 0.000 1.045 255 V CA -0.631 61.697 62.300 0.048 0.000 0.899 255 V CB 1.158 33.009 31.823 0.046 0.000 1.006 255 V HN 0.443 nan 8.190 nan 0.000 0.470 256 V N 6.831 126.774 119.914 0.049 0.000 2.408 256 V HA 0.391 4.511 4.120 -0.000 0.000 0.267 256 V C 0.519 176.672 176.094 0.098 0.000 1.047 256 V CA -0.535 61.813 62.300 0.080 0.000 0.937 256 V CB 0.302 32.111 31.823 -0.024 0.000 0.999 256 V HN 0.836 nan 8.190 nan 0.000 0.472 257 R N 3.401 123.985 120.500 0.141 0.000 2.540 257 R HA 0.842 5.182 4.340 -0.000 0.000 0.287 257 R C -0.297 176.089 176.300 0.143 0.000 0.980 257 R CA -0.503 55.657 56.100 0.101 0.000 0.966 257 R CB 1.800 32.128 30.300 0.046 0.000 1.106 257 R HN 0.745 nan 8.270 nan 0.000 0.480 258 A N 0.684 123.508 122.820 0.007 0.000 2.340 258 A HA 0.315 4.635 4.320 -0.000 0.000 0.331 258 A C 0.811 178.207 177.584 -0.313 0.000 1.140 258 A CA -0.732 51.177 52.037 -0.213 0.000 0.801 258 A CB 1.362 20.071 19.000 -0.485 0.000 1.234 258 A HN 0.856 nan 8.150 nan 0.000 0.469 259 S N 0.395 115.870 115.700 -0.376 0.000 2.522 259 S HA 0.205 4.675 4.470 -0.000 0.000 0.227 259 S C 0.151 174.789 174.600 0.063 0.000 0.986 259 S CA 0.629 58.646 58.200 -0.305 0.000 0.929 259 S CB -0.744 62.027 63.200 -0.715 0.000 0.769 259 S HN 1.209 nan 8.310 nan 0.000 0.529 260 F N -0.560 119.377 119.950 -0.022 0.000 2.588 260 F HA 0.829 5.356 4.527 -0.000 0.000 0.310 260 F C -0.428 175.264 175.800 -0.180 0.000 1.082 260 F CA -1.683 56.245 58.000 -0.121 0.000 0.929 260 F CB 1.134 40.019 39.000 -0.192 0.000 1.254 260 F HN -0.331 nan 8.300 nan 0.000 0.455 261 K N 0.000 120.230 120.400 -0.284 0.000 2.780 261 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 261 K CA 0.000 56.129 56.287 -0.263 0.000 0.838 261 K CB 0.000 32.298 32.500 -0.337 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543