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 1fng_1_C DATA FIRST_RESID 1 DATA SEQUENCE IKEEHTIIQA EFYLLPDKRG EFMFDFDGDE IFHVDIEKSE TIWRLEEFAK DATA SEQUENCE FASFEAQGAL ANIAVDKANL DVMKERSNNT PDANVAPEVT VLSRSPVNLG DATA SEQUENCE EPNILIcFID KFSPPVVNVT WLRNGRPVTE GVSETVFLPR DDHLFRKFHY DATA SEQUENCE LTFLPSTDDF YDcEVDHWGL EEPLRKHWEF EE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.127 176.117 0.016 0.000 1.063 1 I CA 0.000 61.310 61.300 0.017 0.000 1.566 1 I CB 0.000 38.015 38.000 0.025 0.000 1.214 2 K N 3.797 124.205 120.400 0.014 0.000 2.581 2 K HA 0.389 4.709 4.320 0.000 0.000 0.249 2 K C -1.631 174.971 176.600 0.004 0.000 0.966 2 K CA -0.554 55.737 56.287 0.007 0.000 0.811 2 K CB 1.559 34.054 32.500 -0.009 0.000 1.223 2 K HN 0.388 nan 8.250 nan 0.000 0.438 3 E N 3.533 123.752 120.200 0.031 0.000 2.070 3 E HA 0.134 4.484 4.350 0.000 0.000 0.261 3 E C -1.014 175.551 176.600 -0.058 0.000 0.926 3 E CA -0.308 56.128 56.400 0.061 0.000 0.760 3 E CB 1.394 31.236 29.700 0.236 0.000 1.133 3 E HN 0.516 nan 8.360 nan 0.000 0.420 4 E N 3.121 123.119 120.200 -0.336 0.000 2.146 4 E HA 0.277 4.627 4.350 0.000 0.000 0.282 4 E C -0.219 175.943 176.600 -0.731 0.000 0.989 4 E CA -0.207 55.983 56.400 -0.351 0.000 0.799 4 E CB 1.009 30.559 29.700 -0.249 0.000 1.088 4 E HN 0.387 nan 8.360 nan 0.000 0.397 5 H N 0.684 119.697 119.070 -0.095 0.000 2.990 5 H HA 0.443 4.999 4.556 -0.000 0.000 0.343 5 H C -0.796 174.412 175.328 -0.200 0.000 1.270 5 H CA -0.734 55.184 56.048 -0.217 0.000 1.118 5 H CB 2.411 32.042 29.762 -0.218 0.000 1.861 5 H HN 0.332 nan 8.280 nan 0.000 0.544 6 T N 1.969 116.421 114.554 -0.169 0.000 2.971 6 T HA 0.469 4.819 4.350 0.000 0.000 0.304 6 T C -0.062 174.549 174.700 -0.148 0.000 1.038 6 T CA -0.557 61.467 62.100 -0.127 0.000 1.007 6 T CB 1.220 70.013 68.868 -0.125 0.000 1.055 6 T HN 0.285 nan 8.240 nan 0.000 0.451 7 I N 3.584 124.121 120.570 -0.054 0.000 2.433 7 I HA 0.575 4.745 4.170 0.000 0.000 0.292 7 I C -0.695 175.341 176.117 -0.135 0.000 1.001 7 I CA -0.976 60.315 61.300 -0.015 0.000 1.119 7 I CB 1.733 39.800 38.000 0.112 0.000 1.289 7 I HN 0.464 nan 8.210 nan 0.000 0.438 8 I N 5.362 125.795 120.570 -0.229 0.000 2.533 8 I HA 0.283 4.453 4.170 0.000 0.000 0.290 8 I C -0.509 175.240 176.117 -0.614 0.000 1.056 8 I CA -0.581 60.523 61.300 -0.327 0.000 1.057 8 I CB 2.128 40.003 38.000 -0.208 0.000 1.240 8 I HN 0.564 nan 8.210 nan 0.000 0.423 9 Q N 5.464 124.841 119.800 -0.705 0.000 2.314 9 Q HA 0.726 5.066 4.340 0.000 0.000 0.259 9 Q C -1.237 174.452 176.000 -0.518 0.000 0.951 9 Q CA -0.594 54.653 55.803 -0.926 0.000 0.909 9 Q CB 1.678 29.938 28.738 -0.797 0.000 1.236 9 Q HN 0.798 nan 8.270 nan 0.000 0.444 10 A N 4.723 127.253 122.820 -0.484 0.000 2.330 10 A HA 0.630 4.950 4.320 0.000 0.000 0.313 10 A C -1.226 176.218 177.584 -0.233 0.000 1.124 10 A CA -0.619 51.278 52.037 -0.234 0.000 0.774 10 A CB 0.995 19.939 19.000 -0.093 0.000 1.198 10 A HN 0.877 nan 8.150 nan 0.000 0.465 11 E N 0.967 121.129 120.200 -0.063 0.000 2.390 11 E HA 0.802 5.152 4.350 0.000 0.000 0.277 11 E C -1.192 175.528 176.600 0.201 0.000 0.939 11 E CA -0.743 55.651 56.400 -0.011 0.000 0.769 11 E CB 1.949 31.675 29.700 0.044 0.000 1.251 11 E HN 0.968 nan 8.360 nan 0.000 0.450 12 F N -0.673 119.366 119.950 0.149 0.000 2.741 12 F HA 0.704 5.231 4.527 -0.000 0.000 0.313 12 F C -2.226 173.686 175.800 0.188 0.000 1.153 12 F CA -1.310 56.778 58.000 0.147 0.000 0.931 12 F CB 1.227 40.293 39.000 0.110 0.000 1.335 12 F HN 0.538 nan 8.300 nan 0.000 0.460 13 Y N 2.071 122.640 120.300 0.448 0.000 2.421 13 Y HA 0.748 5.298 4.550 -0.000 0.000 0.339 13 Y C -2.059 174.002 175.900 0.267 0.000 0.996 13 Y CA -1.384 56.897 58.100 0.303 0.000 1.046 13 Y CB 1.990 40.545 38.460 0.158 0.000 1.226 13 Y HN 0.936 nan 8.280 nan 0.000 0.445 14 L N 6.486 127.471 121.223 -0.397 0.000 2.365 14 L HA 0.736 5.076 4.340 0.000 0.000 0.273 14 L C -1.992 174.671 176.870 -0.345 0.000 1.000 14 L CA -0.464 54.209 54.840 -0.279 0.000 0.819 14 L CB 1.522 43.431 42.059 -0.251 0.000 1.284 14 L HN 0.703 nan 8.230 nan 0.000 0.418 15 L N 5.661 126.792 121.223 -0.152 0.000 2.323 15 L HA 0.633 4.973 4.340 0.000 0.000 0.265 15 L C -1.453 175.351 176.870 -0.110 0.000 1.012 15 L CA -1.413 53.375 54.840 -0.087 0.000 0.820 15 L CB 2.338 44.407 42.059 0.018 0.000 1.334 15 L HN 0.546 nan 8.230 nan 0.000 0.427 16 P HA 0.017 nan 4.420 nan 0.000 0.245 16 P C 0.225 177.491 177.300 -0.056 0.000 1.206 16 P CA 0.351 63.411 63.100 -0.067 0.000 0.781 16 P CB 0.283 31.935 31.700 -0.080 0.000 0.994 17 D N 1.480 121.831 120.400 -0.082 0.000 2.228 17 D HA -0.140 4.500 4.640 0.000 0.000 0.203 17 D C 0.448 176.713 176.300 -0.059 0.000 0.988 17 D CA 0.896 54.865 54.000 -0.051 0.000 0.864 17 D CB -0.472 40.298 40.800 -0.049 0.000 0.928 17 D HN 0.155 nan 8.370 nan 0.000 0.469 18 K N -0.113 120.208 120.400 -0.132 0.000 3.244 18 K HA -0.239 4.081 4.320 0.000 0.000 0.270 18 K C -0.567 175.927 176.600 -0.175 0.000 1.016 18 K CA 0.282 56.496 56.287 -0.122 0.000 0.754 18 K CB -1.379 31.177 32.500 0.094 0.000 1.326 18 K HN 0.445 nan 8.250 nan 0.000 0.465 19 R N -0.814 119.471 120.500 -0.359 0.000 2.670 19 R HA 0.735 5.075 4.340 0.000 0.000 0.289 19 R C 0.011 176.197 176.300 -0.191 0.000 0.965 19 R CA -0.599 55.415 56.100 -0.144 0.000 0.899 19 R CB 2.081 32.377 30.300 -0.006 0.000 1.173 19 R HN 0.091 nan 8.270 nan 0.000 0.456 20 G N 0.508 109.296 108.800 -0.021 0.000 2.714 20 G HA2 0.541 4.501 3.960 0.000 0.000 0.292 20 G HA3 0.541 4.501 3.960 0.000 0.000 0.292 20 G C -1.531 173.181 174.900 -0.313 0.000 1.308 20 G CA -0.670 44.404 45.100 -0.044 0.000 0.964 20 G HN 0.686 nan 8.290 nan 0.000 0.484 21 E N -1.288 118.578 120.200 -0.557 0.000 2.375 21 E HA 0.528 4.878 4.350 0.000 0.000 0.280 21 E C -2.366 174.133 176.600 -0.168 0.000 0.972 21 E CA -0.757 55.367 56.400 -0.461 0.000 0.782 21 E CB 2.456 31.605 29.700 -0.918 0.000 1.229 21 E HN 0.345 nan 8.360 nan 0.000 0.439 22 F N 5.121 125.014 119.950 -0.094 0.000 2.585 22 F HA 0.576 5.103 4.527 -0.000 0.000 0.319 22 F C -1.587 174.215 175.800 0.003 0.000 1.165 22 F CA -0.428 57.570 58.000 -0.003 0.000 0.949 22 F CB 1.377 40.435 39.000 0.096 0.000 1.218 22 F HN 0.564 nan 8.300 nan 0.000 0.453 23 M N 4.544 123.910 119.600 -0.389 0.000 2.622 23 M HA 0.685 5.165 4.480 0.000 0.000 0.276 23 M C -2.394 173.606 176.300 -0.501 0.000 1.265 23 M CA -0.643 54.462 55.300 -0.324 0.000 0.850 23 M CB 1.914 34.452 32.600 -0.103 0.000 1.720 23 M HN 0.287 nan 8.290 nan 0.000 0.465 24 F N 0.948 120.379 119.950 -0.865 0.000 2.495 24 F HA 0.692 5.219 4.527 0.000 0.000 0.327 24 F C -0.656 174.969 175.800 -0.293 0.000 1.103 24 F CA -0.414 57.214 58.000 -0.619 0.000 0.949 24 F CB 1.569 40.114 39.000 -0.757 0.000 1.142 24 F HN 0.751 nan 8.300 nan 0.000 0.457 25 D N 3.226 123.580 120.400 -0.075 0.000 2.498 25 D HA 0.259 4.899 4.640 0.000 0.000 0.247 25 D C -1.795 174.579 176.300 0.124 0.000 1.070 25 D CA -0.259 53.762 54.000 0.036 0.000 0.842 25 D CB 1.842 42.627 40.800 -0.024 0.000 1.361 25 D HN 0.350 nan 8.370 nan 0.000 0.484 26 F N 3.237 123.208 119.950 0.036 0.000 2.496 26 F HA 0.233 4.760 4.527 0.000 0.000 0.341 26 F C -0.170 175.664 175.800 0.057 0.000 1.134 26 F CA -0.650 57.374 58.000 0.040 0.000 0.968 26 F CB 0.764 39.778 39.000 0.024 0.000 1.205 26 F HN 0.250 nan 8.300 nan 0.000 0.436 27 D N 4.585 124.713 120.400 -0.453 0.000 2.737 27 D HA -0.194 4.446 4.640 0.000 0.000 0.233 27 D C 1.218 177.481 176.300 -0.062 0.000 1.155 27 D CA 1.916 55.739 54.000 -0.295 0.000 0.667 27 D CB -1.143 39.442 40.800 -0.357 0.000 1.060 27 D HN 1.269 nan 8.370 nan 0.000 0.427 28 G N -1.088 107.706 108.800 -0.010 0.000 2.194 28 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 28 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 28 G C -0.222 174.747 174.900 0.116 0.000 0.987 28 G CA 0.215 45.346 45.100 0.053 0.000 0.635 28 G HN 0.439 nan 8.290 nan 0.000 0.520 29 D N 0.506 120.996 120.400 0.151 0.000 2.248 29 D HA 0.419 5.059 4.640 0.000 0.000 0.246 29 D C -0.024 176.403 176.300 0.212 0.000 1.027 29 D CA -0.471 53.640 54.000 0.185 0.000 0.853 29 D CB 1.646 42.572 40.800 0.209 0.000 1.243 29 D HN 0.381 nan 8.370 nan 0.000 0.462 30 E N 1.917 122.240 120.200 0.205 0.000 2.324 30 E HA 0.056 4.406 4.350 0.000 0.000 0.271 30 E C 0.667 177.444 176.600 0.295 0.000 1.028 30 E CA -0.158 56.363 56.400 0.202 0.000 0.890 30 E CB 0.638 30.458 29.700 0.200 0.000 1.004 30 E HN 0.418 nan 8.360 nan 0.000 0.431 31 I N 4.906 125.626 120.570 0.250 0.000 2.339 31 I HA 0.033 4.203 4.170 0.000 0.000 0.245 31 I C 0.483 176.923 176.117 0.539 0.000 1.096 31 I CA 0.566 62.101 61.300 0.392 0.000 1.408 31 I CB -0.002 38.192 38.000 0.323 0.000 1.092 31 I HN 0.480 nan 8.210 nan 0.000 0.423 32 F N -0.316 119.739 119.950 0.174 0.000 2.807 32 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 32 F C -0.955 174.867 175.800 0.037 0.000 1.162 32 F CA -1.248 56.733 58.000 -0.033 0.000 0.910 32 F CB 0.802 39.470 39.000 -0.553 0.000 1.314 32 F HN -0.032 nan 8.300 nan 0.000 0.454 33 H N -0.661 118.483 119.070 0.123 0.000 2.977 33 H HA 0.817 5.373 4.556 -0.000 0.000 0.350 33 H C -2.014 173.470 175.328 0.260 0.000 1.238 33 H CA -1.228 54.887 56.048 0.111 0.000 1.124 33 H CB 1.490 31.293 29.762 0.069 0.000 1.866 33 H HN 0.687 nan 8.280 nan 0.000 0.550 34 V N 1.712 121.843 119.914 0.362 0.000 2.398 34 V HA 0.052 4.172 4.120 0.000 0.000 0.286 34 V C 0.251 176.490 176.094 0.241 0.000 1.026 34 V CA -0.574 61.856 62.300 0.217 0.000 0.868 34 V CB 1.247 33.210 31.823 0.234 0.000 0.982 34 V HN 0.760 nan 8.190 nan 0.000 0.443 35 D N 4.781 125.258 120.400 0.129 0.000 2.338 35 D HA 0.101 4.741 4.640 0.000 0.000 0.255 35 D C 1.029 177.404 176.300 0.124 0.000 1.237 35 D CA -0.351 53.750 54.000 0.168 0.000 0.883 35 D CB 1.141 42.002 40.800 0.103 0.000 1.087 35 D HN 0.283 nan 8.370 nan 0.000 0.485 36 I N 3.274 123.926 120.570 0.136 0.000 2.179 36 I HA -0.196 3.974 4.170 0.000 0.000 0.242 36 I C 2.150 178.318 176.117 0.085 0.000 1.088 36 I CA 0.890 62.254 61.300 0.107 0.000 1.357 36 I CB -0.876 37.193 38.000 0.114 0.000 1.051 36 I HN 0.498 nan 8.210 nan 0.000 0.409 37 E N 1.165 121.417 120.200 0.087 0.000 2.160 37 E HA -0.206 4.144 4.350 0.000 0.000 0.195 37 E C 1.733 178.368 176.600 0.057 0.000 0.991 37 E CA 1.213 57.655 56.400 0.071 0.000 0.810 37 E CB 0.062 29.807 29.700 0.074 0.000 0.742 37 E HN 0.346 nan 8.360 nan 0.000 0.466 38 K N -0.696 119.738 120.400 0.057 0.000 2.358 38 K HA 0.171 4.491 4.320 0.000 0.000 0.200 38 K C 0.033 176.650 176.600 0.029 0.000 1.030 38 K CA 0.123 56.434 56.287 0.041 0.000 1.097 38 K CB 0.668 33.192 32.500 0.040 0.000 0.862 38 K HN -0.153 nan 8.250 nan 0.000 0.534 39 S N 1.770 117.491 115.700 0.035 0.000 3.550 39 S HA -0.222 4.248 4.470 0.000 0.000 0.372 39 S C -0.390 174.212 174.600 0.005 0.000 0.966 39 S CA 1.275 59.487 58.200 0.020 0.000 1.229 39 S CB -1.838 61.366 63.200 0.007 0.000 0.917 39 S HN 0.618 nan 8.310 nan 0.000 0.496 40 E N -1.388 118.816 120.200 0.008 0.000 2.340 40 E HA 0.590 4.940 4.350 0.000 0.000 0.273 40 E C -0.905 175.662 176.600 -0.054 0.000 0.891 40 E CA -1.130 55.259 56.400 -0.019 0.000 0.757 40 E CB 1.275 30.968 29.700 -0.011 0.000 1.231 40 E HN 0.002 nan 8.360 nan 0.000 0.439 41 T N 2.917 117.406 114.554 -0.108 0.000 2.779 41 T HA 0.247 4.597 4.350 0.000 0.000 0.296 41 T C -0.077 174.400 174.700 -0.373 0.000 0.938 41 T CA -0.232 61.702 62.100 -0.278 0.000 1.119 41 T CB 0.019 68.623 68.868 -0.440 0.000 0.891 41 T HN 0.313 nan 8.240 nan 0.000 0.526 42 I N 3.920 124.230 120.570 -0.433 0.000 2.359 42 I HA 0.274 4.444 4.170 0.000 0.000 0.284 42 I C -0.313 175.632 176.117 -0.287 0.000 1.018 42 I CA -1.303 59.782 61.300 -0.357 0.000 1.173 42 I CB 0.679 38.375 38.000 -0.506 0.000 1.326 42 I HN 0.702 nan 8.210 nan 0.000 0.462 43 W N 5.252 126.598 121.300 0.076 0.000 2.190 43 W HA 0.252 4.912 4.660 0.000 0.000 0.330 43 W C 1.743 178.345 176.519 0.137 0.000 1.299 43 W CA -0.458 57.004 57.345 0.195 0.000 1.215 43 W CB 0.540 30.108 29.460 0.179 0.000 1.147 43 W HN 0.479 nan 8.180 nan 0.000 0.563 44 R N 1.638 122.396 120.500 0.429 0.000 2.096 44 R HA 0.050 4.390 4.340 0.000 0.000 0.235 44 R C -0.036 176.258 176.300 -0.009 0.000 1.127 44 R CA 1.457 57.694 56.100 0.228 0.000 0.968 44 R CB -0.386 30.095 30.300 0.303 0.000 0.861 44 R HN 0.518 nan 8.270 nan 0.000 0.440 45 L N 0.852 121.894 121.223 -0.301 0.000 2.362 45 L HA 0.285 4.625 4.340 0.000 0.000 0.275 45 L C 0.791 177.445 176.870 -0.360 0.000 0.998 45 L CA -0.894 53.630 54.840 -0.526 0.000 0.820 45 L CB 2.044 43.469 42.059 -1.056 0.000 1.270 45 L HN 0.083 nan 8.230 nan 0.000 0.415 46 E N 2.021 122.117 120.200 -0.173 0.000 2.130 46 E HA -0.254 4.096 4.350 0.000 0.000 0.196 46 E C 1.550 178.077 176.600 -0.121 0.000 0.998 46 E CA 1.846 58.198 56.400 -0.080 0.000 0.806 46 E CB 0.091 29.755 29.700 -0.061 0.000 0.738 46 E HN 0.774 nan 8.360 nan 0.000 0.459 47 E N 0.157 120.268 120.200 -0.149 0.000 2.267 47 E HA -0.171 4.179 4.350 0.000 0.000 0.197 47 E C 1.681 178.368 176.600 0.145 0.000 0.998 47 E CA 0.704 57.087 56.400 -0.027 0.000 0.830 47 E CB -0.380 29.338 29.700 0.029 0.000 0.751 47 E HN 0.142 nan 8.360 nan 0.000 0.491 48 F N 1.925 121.831 119.950 -0.073 0.000 2.234 48 F HA 0.074 4.601 4.527 0.000 0.000 0.299 48 F C 2.680 178.061 175.800 -0.698 0.000 1.087 48 F CA 0.302 58.183 58.000 -0.198 0.000 1.340 48 F CB -1.153 37.787 39.000 -0.100 0.000 1.031 48 F HN 0.118 nan 8.300 nan 0.000 0.500 49 A N 0.798 123.152 122.820 -0.777 0.000 2.032 49 A HA -0.246 4.074 4.320 0.000 0.000 0.221 49 A C 2.151 179.406 177.584 -0.549 0.000 1.165 49 A CA 1.964 53.392 52.037 -1.015 0.000 0.645 49 A CB -0.887 17.783 19.000 -0.550 0.000 0.807 49 A HN 0.553 nan 8.150 nan 0.000 0.453 50 K N -2.278 117.858 120.400 -0.439 0.000 2.426 50 K HA 0.173 4.493 4.320 0.000 0.000 0.193 50 K C 0.613 176.852 176.600 -0.602 0.000 1.028 50 K CA 0.522 56.511 56.287 -0.496 0.000 1.047 50 K CB -0.141 32.020 32.500 -0.567 0.000 0.821 50 K HN 0.365 nan 8.250 nan 0.000 0.513 51 F N 1.343 121.134 119.950 -0.264 0.000 2.731 51 F HA 0.380 4.907 4.527 -0.000 0.000 0.298 51 F C 0.840 176.518 175.800 -0.203 0.000 1.106 51 F CA -0.190 57.686 58.000 -0.207 0.000 1.329 51 F CB 0.935 39.816 39.000 -0.199 0.000 1.100 51 F HN 0.130 nan 8.300 nan 0.000 0.592 52 A N -0.689 122.047 122.820 -0.140 0.000 2.515 52 A HA 0.664 4.984 4.320 0.000 0.000 0.292 52 A C -0.918 176.667 177.584 0.003 0.000 1.065 52 A CA -0.212 51.795 52.037 -0.051 0.000 0.641 52 A CB 0.523 19.544 19.000 0.036 0.000 1.306 52 A HN 0.027 nan 8.150 nan 0.000 0.441 53 S N -0.673 115.126 115.700 0.164 0.000 2.627 53 S HA 0.899 5.369 4.470 0.000 0.000 0.283 53 S C -1.144 173.580 174.600 0.207 0.000 1.127 53 S CA -0.580 57.778 58.200 0.262 0.000 0.863 53 S CB 1.765 65.024 63.200 0.097 0.000 1.121 53 S HN 1.959 nan 8.310 nan 0.000 0.479 54 F N 0.770 120.655 119.950 -0.108 0.000 2.588 54 F HA 0.477 5.003 4.527 -0.000 0.000 0.314 54 F C -1.122 174.532 175.800 -0.242 0.000 1.134 54 F CA -0.584 57.233 58.000 -0.305 0.000 0.961 54 F CB 1.783 40.306 39.000 -0.794 0.000 1.239 54 F HN 0.624 nan 8.300 nan 0.000 0.448 55 E N 5.168 124.752 120.200 -1.027 0.000 2.003 55 E HA 0.288 4.638 4.350 0.000 0.000 0.279 55 E C 0.813 176.941 176.600 -0.786 0.000 1.132 55 E CA 0.274 56.250 56.400 -0.707 0.000 0.888 55 E CB 1.313 30.703 29.700 -0.517 0.000 1.056 55 E HN 0.806 nan 8.360 nan 0.000 0.399 56 A N 4.229 126.843 122.820 -0.344 0.000 1.903 56 A HA -0.279 4.041 4.320 0.000 0.000 0.219 56 A C 1.889 179.380 177.584 -0.154 0.000 1.191 56 A CA 1.347 53.306 52.037 -0.130 0.000 0.638 56 A CB -0.205 18.765 19.000 -0.050 0.000 0.823 56 A HN 0.464 nan 8.150 nan 0.000 0.451 57 Q N -0.838 118.865 119.800 -0.162 0.000 2.234 57 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 57 Q C 2.150 178.065 176.000 -0.142 0.000 0.980 57 Q CA 1.470 57.200 55.803 -0.121 0.000 0.869 57 Q CB -0.732 27.946 28.738 -0.100 0.000 0.912 57 Q HN 0.724 nan 8.270 nan 0.000 0.436 58 G N 0.436 109.099 108.800 -0.229 0.000 2.422 58 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 58 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 58 G C 1.512 176.309 174.900 -0.172 0.000 1.140 58 G CA 0.923 45.905 45.100 -0.197 0.000 0.775 58 G HN 0.446 nan 8.290 nan 0.000 0.545 59 A N 0.516 123.173 122.820 -0.272 0.000 1.929 59 A HA 0.213 4.533 4.320 0.000 0.000 0.216 59 A C 2.370 179.861 177.584 -0.155 0.000 1.176 59 A CA 0.823 52.544 52.037 -0.527 0.000 0.628 59 A CB -0.279 18.244 19.000 -0.796 0.000 0.816 59 A HN 0.334 nan 8.150 nan 0.000 0.444 60 L N -0.795 120.380 121.223 -0.080 0.000 2.093 60 L HA -0.179 4.161 4.340 0.000 0.000 0.208 60 L C 3.050 179.922 176.870 0.002 0.000 1.085 60 L CA 1.036 55.871 54.840 -0.008 0.000 0.755 60 L CB -0.646 41.407 42.059 -0.010 0.000 0.904 60 L HN 0.451 nan 8.230 nan 0.000 0.435 61 A N 0.373 123.183 122.820 -0.017 0.000 1.898 61 A HA -0.206 4.114 4.320 0.000 0.000 0.216 61 A C 2.012 179.617 177.584 0.036 0.000 1.181 61 A CA 1.905 53.943 52.037 0.001 0.000 0.620 61 A CB -0.556 18.439 19.000 -0.009 0.000 0.819 61 A HN 0.381 nan 8.150 nan 0.000 0.442 62 N N 0.231 118.974 118.700 0.071 0.000 2.104 62 N HA -0.119 4.621 4.740 0.000 0.000 0.190 62 N C 1.476 177.073 175.510 0.146 0.000 1.024 62 N CA 1.509 54.648 53.050 0.149 0.000 0.853 62 N CB -0.295 38.365 38.487 0.288 0.000 1.008 62 N HN 0.390 nan 8.380 nan 0.000 0.424 63 I N 0.760 121.417 120.570 0.144 0.000 2.286 63 I HA -0.153 4.017 4.170 0.000 0.000 0.248 63 I C 2.161 178.292 176.117 0.023 0.000 1.115 63 I CA 0.769 62.150 61.300 0.135 0.000 1.392 63 I CB -1.599 36.493 38.000 0.153 0.000 1.065 63 I HN 0.056 nan 8.210 nan 0.000 0.418 64 A N 0.676 123.491 122.820 -0.007 0.000 1.933 64 A HA -0.139 4.181 4.320 0.000 0.000 0.218 64 A C 2.566 180.111 177.584 -0.065 0.000 1.175 64 A CA 1.769 53.763 52.037 -0.070 0.000 0.628 64 A CB -0.904 18.073 19.000 -0.039 0.000 0.814 64 A HN 0.253 nan 8.150 nan 0.000 0.444 65 V N 0.596 120.507 119.914 -0.005 0.000 2.358 65 V HA -0.220 3.900 4.120 0.000 0.000 0.246 65 V C 2.105 178.209 176.094 0.016 0.000 1.047 65 V CA 2.189 64.496 62.300 0.012 0.000 1.035 65 V CB -0.752 31.098 31.823 0.045 0.000 0.658 65 V HN 0.510 nan 8.190 nan 0.000 0.452 66 D N -0.078 120.351 120.400 0.048 0.000 2.144 66 D HA -0.191 4.449 4.640 0.000 0.000 0.199 66 D C 2.137 178.460 176.300 0.040 0.000 0.984 66 D CA 1.378 55.434 54.000 0.093 0.000 0.834 66 D CB -0.111 40.801 40.800 0.186 0.000 0.955 66 D HN 0.454 nan 8.370 nan 0.000 0.465 67 K N 0.830 121.135 120.400 -0.157 0.000 2.057 67 K HA -0.071 4.249 4.320 0.000 0.000 0.206 67 K C 2.032 178.529 176.600 -0.171 0.000 1.050 67 K CA 1.211 57.235 56.287 -0.438 0.000 0.935 67 K CB 0.015 31.970 32.500 -0.908 0.000 0.715 67 K HN -0.006 nan 8.250 nan 0.000 0.439 68 A N 1.479 124.233 122.820 -0.111 0.000 1.898 68 A HA -0.156 4.164 4.320 0.000 0.000 0.216 68 A C 1.776 179.354 177.584 -0.009 0.000 1.181 68 A CA 1.658 53.665 52.037 -0.050 0.000 0.620 68 A CB -0.633 18.346 19.000 -0.035 0.000 0.819 68 A HN 0.383 nan 8.150 nan 0.000 0.442 69 N N -0.175 118.531 118.700 0.010 0.000 2.223 69 N HA -0.124 4.616 4.740 0.000 0.000 0.185 69 N C 1.509 177.048 175.510 0.049 0.000 1.016 69 N CA 1.268 54.338 53.050 0.034 0.000 0.863 69 N CB -0.529 37.988 38.487 0.049 0.000 0.983 69 N HN 0.419 nan 8.380 nan 0.000 0.429 70 L N 1.521 122.787 121.223 0.070 0.000 2.083 70 L HA -0.115 4.225 4.340 0.000 0.000 0.209 70 L C 1.262 178.172 176.870 0.067 0.000 1.083 70 L CA 1.832 56.731 54.840 0.098 0.000 0.752 70 L CB -0.666 41.506 42.059 0.188 0.000 0.899 70 L HN -0.010 nan 8.230 nan 0.000 0.433 71 D N -0.936 119.492 120.400 0.048 0.000 2.144 71 D HA -0.137 4.503 4.640 0.000 0.000 0.200 71 D C 2.357 178.672 176.300 0.024 0.000 0.978 71 D CA 1.449 55.469 54.000 0.033 0.000 0.833 71 D CB -0.179 40.633 40.800 0.020 0.000 0.961 71 D HN 0.271 nan 8.370 nan 0.000 0.470 72 V N 1.173 121.100 119.914 0.023 0.000 2.343 72 V HA -0.242 3.878 4.120 0.000 0.000 0.247 72 V C 2.417 178.522 176.094 0.019 0.000 1.051 72 V CA 1.203 63.514 62.300 0.018 0.000 1.036 72 V CB -0.300 31.534 31.823 0.018 0.000 0.654 72 V HN 0.205 nan 8.190 nan 0.000 0.451 73 M N -0.477 119.139 119.600 0.026 0.000 2.175 73 M HA -0.129 4.351 4.480 0.000 0.000 0.264 73 M C 2.102 178.413 176.300 0.018 0.000 1.063 73 M CA 1.584 56.898 55.300 0.023 0.000 1.119 73 M CB -1.182 31.437 32.600 0.032 0.000 1.377 73 M HN 0.323 nan 8.290 nan 0.000 0.415 74 K N 0.670 121.082 120.400 0.021 0.000 2.026 74 K HA -0.195 4.125 4.320 0.000 0.000 0.208 74 K C 1.920 178.524 176.600 0.007 0.000 1.048 74 K CA 1.802 58.097 56.287 0.013 0.000 0.929 74 K CB -0.236 32.275 32.500 0.018 0.000 0.713 74 K HN 0.578 nan 8.250 nan 0.000 0.439 75 E N 0.909 121.115 120.200 0.009 0.000 2.106 75 E HA -0.216 4.134 4.350 0.000 0.000 0.192 75 E C 2.177 178.779 176.600 0.004 0.000 0.984 75 E CA 0.778 57.181 56.400 0.005 0.000 0.806 75 E CB -0.204 29.500 29.700 0.006 0.000 0.750 75 E HN 0.166 nan 8.360 nan 0.000 0.458 76 R N 1.267 121.770 120.500 0.005 0.000 2.096 76 R HA -0.089 4.251 4.340 0.000 0.000 0.235 76 R C 2.038 178.338 176.300 0.000 0.000 1.127 76 R CA 1.714 57.816 56.100 0.003 0.000 0.968 76 R CB -0.103 30.200 30.300 0.006 0.000 0.861 76 R HN 0.328 nan 8.270 nan 0.000 0.440 77 S N -0.353 115.347 115.700 0.000 0.000 2.577 77 S HA 0.017 4.487 4.470 0.000 0.000 0.219 77 S C 0.299 174.895 174.600 -0.005 0.000 0.962 77 S CA 0.210 58.407 58.200 -0.004 0.000 0.921 77 S CB 0.024 63.222 63.200 -0.004 0.000 0.789 77 S HN 0.518 nan 8.310 nan 0.000 0.497 78 N N 3.140 121.838 118.700 -0.004 0.000 2.738 78 N HA -0.234 4.506 4.740 0.000 0.000 0.249 78 N C -0.717 174.788 175.510 -0.008 0.000 1.047 78 N CA 0.911 53.958 53.050 -0.006 0.000 0.707 78 N CB -2.473 36.010 38.487 -0.007 0.000 0.937 78 N HN 0.609 nan 8.380 nan 0.000 0.545 79 N N -1.881 116.815 118.700 -0.008 0.000 2.716 79 N HA -0.193 4.547 4.740 0.000 0.000 0.250 79 N C -1.032 174.467 175.510 -0.018 0.000 1.033 79 N CA 1.560 54.603 53.050 -0.012 0.000 0.727 79 N CB -1.629 36.850 38.487 -0.014 0.000 0.950 79 N HN 0.500 nan 8.380 nan 0.000 0.541 80 T N 2.273 116.817 114.554 -0.016 0.000 2.728 80 T HA 0.362 4.712 4.350 0.000 0.000 0.296 80 T C -1.168 173.519 174.700 -0.022 0.000 0.940 80 T CA -0.772 61.317 62.100 -0.019 0.000 1.013 80 T CB 1.877 70.736 68.868 -0.015 0.000 0.912 80 T HN 0.149 nan 8.240 nan 0.000 0.484 81 P HA 0.558 nan 4.420 nan 0.000 0.283 81 P C -0.931 176.355 177.300 -0.024 0.000 1.271 81 P CA -0.649 62.431 63.100 -0.033 0.000 0.841 81 P CB 1.255 32.925 31.700 -0.050 0.000 1.122 82 D N -0.847 119.542 120.400 -0.018 0.000 2.442 82 D HA 0.494 5.134 4.640 0.000 0.000 0.254 82 D C -0.009 176.293 176.300 0.003 0.000 1.069 82 D CA -0.356 53.640 54.000 -0.006 0.000 1.017 82 D CB 1.359 42.161 40.800 0.004 0.000 1.172 82 D HN 0.465 nan 8.370 nan 0.000 0.561 83 A N 0.764 123.594 122.820 0.018 0.000 2.366 83 A HA 0.183 4.503 4.320 0.000 0.000 0.249 83 A C 0.352 177.973 177.584 0.062 0.000 1.084 83 A CA -0.260 51.796 52.037 0.032 0.000 0.794 83 A CB 0.085 19.107 19.000 0.036 0.000 1.034 83 A HN 0.457 nan 8.150 nan 0.000 0.491 84 N N 0.121 118.872 118.700 0.086 0.000 2.472 84 N HA 0.342 5.082 4.740 0.000 0.000 0.277 84 N C -1.089 174.531 175.510 0.184 0.000 1.081 84 N CA -0.092 53.055 53.050 0.161 0.000 0.973 84 N CB 1.573 40.169 38.487 0.182 0.000 1.105 84 N HN 0.312 nan 8.380 nan 0.000 0.470 85 V N 2.058 122.103 119.914 0.219 0.000 2.328 85 V HA 0.326 4.446 4.120 0.000 0.000 0.278 85 V C 0.575 176.727 176.094 0.095 0.000 1.021 85 V CA -0.992 61.390 62.300 0.136 0.000 0.838 85 V CB 0.799 32.676 31.823 0.090 0.000 0.999 85 V HN 0.703 nan 8.190 nan 0.000 0.447 86 A N 8.797 131.649 122.820 0.053 0.000 2.462 86 A HA 0.615 4.935 4.320 0.000 0.000 0.243 86 A C -1.878 175.628 177.584 -0.130 0.000 1.076 86 A CA -0.859 51.143 52.037 -0.059 0.000 0.773 86 A CB 0.017 19.014 19.000 -0.005 0.000 1.010 86 A HN 0.651 nan 8.150 nan 0.000 0.493 87 P HA 0.313 nan 4.420 nan 0.000 0.278 87 P C -0.759 176.435 177.300 -0.176 0.000 1.258 87 P CA -0.380 62.601 63.100 -0.200 0.000 0.811 87 P CB 1.001 32.413 31.700 -0.479 0.000 1.063 88 E N -0.195 119.912 120.200 -0.155 0.000 2.204 88 E HA 0.469 4.819 4.350 0.000 0.000 0.276 88 E C -0.815 175.666 176.600 -0.198 0.000 0.974 88 E CA -1.029 55.290 56.400 -0.135 0.000 0.815 88 E CB 1.731 31.376 29.700 -0.092 0.000 1.119 88 E HN 0.160 nan 8.360 nan 0.000 0.393 89 V N 2.103 121.924 119.914 -0.154 0.000 2.588 89 V HA 0.405 4.525 4.120 0.000 0.000 0.304 89 V C -0.374 175.685 176.094 -0.058 0.000 1.042 89 V CA -0.656 61.544 62.300 -0.167 0.000 0.877 89 V CB 2.121 33.828 31.823 -0.193 0.000 0.996 89 V HN 0.696 nan 8.190 nan 0.000 0.425 90 T N 3.513 118.067 114.554 -0.000 0.000 2.861 90 T HA 0.653 5.003 4.350 0.000 0.000 0.287 90 T C -0.751 174.024 174.700 0.124 0.000 1.003 90 T CA -0.476 61.685 62.100 0.102 0.000 0.977 90 T CB 1.951 70.935 68.868 0.193 0.000 0.996 90 T HN 0.354 nan 8.240 nan 0.000 0.448 91 V N 5.095 125.104 119.914 0.160 0.000 2.448 91 V HA 0.764 4.884 4.120 0.000 0.000 0.295 91 V C -0.410 175.828 176.094 0.239 0.000 1.025 91 V CA -0.792 61.617 62.300 0.181 0.000 0.859 91 V CB 1.208 33.157 31.823 0.209 0.000 0.988 91 V HN 0.806 nan 8.190 nan 0.000 0.431 92 L N 2.587 123.894 121.223 0.141 0.000 2.518 92 L HA 0.865 5.205 4.340 0.000 0.000 0.257 92 L C -0.095 176.777 176.870 0.004 0.000 0.980 92 L CA -0.673 54.266 54.840 0.165 0.000 0.837 92 L CB 2.351 44.531 42.059 0.200 0.000 1.410 92 L HN 0.586 nan 8.230 nan 0.000 0.410 93 S N 0.504 116.242 115.700 0.064 0.000 2.585 93 S HA 0.306 4.776 4.470 0.000 0.000 0.273 93 S C 0.797 175.455 174.600 0.096 0.000 1.339 93 S CA -0.210 58.004 58.200 0.023 0.000 1.028 93 S CB 1.627 64.954 63.200 0.211 0.000 0.906 93 S HN 0.964 nan 8.310 nan 0.000 0.528 94 R N 0.940 121.488 120.500 0.081 0.000 2.115 94 R HA -0.004 4.336 4.340 0.000 0.000 0.226 94 R C 0.396 176.733 176.300 0.061 0.000 1.100 94 R CA 1.300 57.443 56.100 0.072 0.000 0.980 94 R CB -0.167 30.154 30.300 0.036 0.000 0.875 94 R HN 0.898 nan 8.270 nan 0.000 0.445 95 S N -1.313 114.427 115.700 0.068 0.000 2.656 95 S HA 0.481 4.951 4.470 0.000 0.000 0.273 95 S C -2.955 171.705 174.600 0.100 0.000 1.168 95 S CA -1.711 56.527 58.200 0.064 0.000 0.817 95 S CB 1.932 65.146 63.200 0.023 0.000 1.146 95 S HN -0.127 nan 8.310 nan 0.000 0.475 96 P HA 0.119 nan 4.420 nan 0.000 0.261 96 P C -0.911 176.469 177.300 0.134 0.000 1.173 96 P CA -0.017 63.160 63.100 0.128 0.000 0.760 96 P CB 0.189 31.945 31.700 0.092 0.000 0.783 97 V N 5.505 125.557 119.914 0.230 0.000 2.432 97 V HA 0.203 4.323 4.120 0.000 0.000 0.271 97 V C 0.376 176.550 176.094 0.133 0.000 1.046 97 V CA -0.036 62.393 62.300 0.215 0.000 0.945 97 V CB 0.380 32.501 31.823 0.497 0.000 0.992 97 V HN 0.526 nan 8.190 nan 0.000 0.471 98 N N 4.584 123.257 118.700 -0.046 0.000 2.314 98 N HA 0.485 5.225 4.740 0.000 0.000 0.294 98 N C -0.584 174.795 175.510 -0.217 0.000 1.029 98 N CA -0.624 52.383 53.050 -0.072 0.000 0.845 98 N CB 2.564 41.031 38.487 -0.034 0.000 1.321 98 N HN 0.479 nan 8.380 nan 0.000 0.481 99 L N 0.939 122.012 121.223 -0.250 0.000 2.559 99 L HA 0.026 4.366 4.340 0.000 0.000 0.282 99 L C 1.627 178.398 176.870 -0.165 0.000 1.232 99 L CA 0.672 55.355 54.840 -0.263 0.000 0.885 99 L CB -0.046 41.920 42.059 -0.153 0.000 1.131 99 L HN 0.933 nan 8.230 nan 0.000 0.498 100 G N 2.122 110.820 108.800 -0.170 0.000 2.184 100 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 100 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 100 G C 0.181 174.994 174.900 -0.145 0.000 0.975 100 G CA 0.052 45.074 45.100 -0.129 0.000 0.642 100 G HN 0.671 nan 8.290 nan 0.000 0.536 101 E N 1.188 121.277 120.200 -0.186 0.000 2.129 101 E HA 0.398 4.748 4.350 0.000 0.000 0.268 101 E C -2.498 173.941 176.600 -0.268 0.000 0.900 101 E CA -2.163 54.129 56.400 -0.181 0.000 0.755 101 E CB 1.598 31.215 29.700 -0.140 0.000 1.117 101 E HN 0.107 nan 8.360 nan 0.000 0.410 102 P HA -0.097 nan 4.420 nan 0.000 0.263 102 P C -0.642 176.444 177.300 -0.356 0.000 1.175 102 P CA 0.436 63.351 63.100 -0.308 0.000 0.761 102 P CB 0.512 32.092 31.700 -0.200 0.000 0.794 103 N N 2.218 120.594 118.700 -0.539 0.000 3.278 103 N HA 0.569 5.309 4.740 0.000 0.000 0.307 103 N C -1.467 173.913 175.510 -0.218 0.000 1.551 103 N CA -0.541 52.262 53.050 -0.411 0.000 0.794 103 N CB 1.448 39.623 38.487 -0.520 0.000 1.770 103 N HN 0.131 nan 8.380 nan 0.000 0.612 104 I N 1.610 122.197 120.570 0.029 0.000 2.571 104 I HA 0.323 4.493 4.170 0.000 0.000 0.289 104 I C -0.610 175.531 176.117 0.039 0.000 1.115 104 I CA -0.527 60.815 61.300 0.070 0.000 1.045 104 I CB 2.479 40.469 38.000 -0.016 0.000 1.238 104 I HN 0.275 nan 8.210 nan 0.000 0.424 105 L N 6.419 127.492 121.223 -0.250 0.000 2.326 105 L HA 0.517 4.857 4.340 0.000 0.000 0.278 105 L C -0.438 176.417 176.870 -0.025 0.000 1.092 105 L CA -0.475 54.082 54.840 -0.472 0.000 0.810 105 L CB 1.202 42.626 42.059 -1.059 0.000 1.153 105 L HN 0.431 nan 8.230 nan 0.000 0.439 106 I N 2.670 123.327 120.570 0.145 0.000 2.378 106 I HA 0.208 4.378 4.170 0.000 0.000 0.291 106 I C -0.369 175.942 176.117 0.324 0.000 0.992 106 I CA -0.355 61.142 61.300 0.329 0.000 1.154 106 I CB 1.940 40.141 38.000 0.336 0.000 1.315 106 I HN 0.546 nan 8.210 nan 0.000 0.448 107 c N 7.777 126.552 118.600 0.292 0.000 2.239 107 c HA 0.452 5.022 4.570 0.000 0.000 0.323 107 c C -0.385 173.718 174.090 0.022 0.000 1.205 107 c CA -0.596 55.736 56.329 0.005 0.000 1.584 107 c CB -0.599 41.607 42.510 -0.506 0.000 2.201 107 c HN 0.609 nan 8.230 nan 0.000 0.475 108 F N 7.789 127.653 119.950 -0.143 0.000 2.371 108 F HA 0.651 5.178 4.527 -0.000 0.000 0.363 108 F C -0.227 175.423 175.800 -0.249 0.000 1.122 108 F CA -1.338 56.489 58.000 -0.289 0.000 1.129 108 F CB 0.515 39.377 39.000 -0.229 0.000 1.173 108 F HN 0.483 nan 8.300 nan 0.000 0.489 109 I N 5.914 126.084 120.570 -0.667 0.000 2.321 109 I HA 0.293 4.463 4.170 0.000 0.000 0.291 109 I C -0.688 175.039 176.117 -0.649 0.000 0.998 109 I CA -0.433 60.525 61.300 -0.570 0.000 1.227 109 I CB 1.237 38.971 38.000 -0.442 0.000 1.368 109 I HN 0.462 nan 8.210 nan 0.000 0.466 110 D N 5.104 125.173 120.400 -0.551 0.000 2.547 110 D HA 0.359 4.999 4.640 0.000 0.000 0.231 110 D C -0.721 175.537 176.300 -0.070 0.000 1.099 110 D CA -0.661 53.076 54.000 -0.438 0.000 0.901 110 D CB 1.507 41.857 40.800 -0.751 0.000 1.478 110 D HN 0.380 nan 8.370 nan 0.000 0.471 111 K N 0.790 121.121 120.400 -0.115 0.000 3.244 111 K HA -0.190 4.130 4.320 0.000 0.000 0.270 111 K C -0.808 175.767 176.600 -0.042 0.000 1.016 111 K CA 0.716 56.930 56.287 -0.121 0.000 0.754 111 K CB -1.820 30.626 32.500 -0.090 0.000 1.326 111 K HN 0.380 nan 8.250 nan 0.000 0.465 112 F N -2.768 117.086 119.950 -0.160 0.000 2.650 112 F HA 0.838 5.365 4.527 0.000 0.000 0.320 112 F C -0.315 175.487 175.800 0.004 0.000 1.091 112 F CA -1.182 56.714 58.000 -0.173 0.000 0.962 112 F CB 2.306 41.074 39.000 -0.387 0.000 1.363 112 F HN -0.127 nan 8.300 nan 0.000 0.482 113 S N 1.310 117.137 115.700 0.211 0.000 2.578 113 S HA 0.519 4.989 4.470 0.000 0.000 0.285 113 S C -3.196 171.622 174.600 0.363 0.000 1.126 113 S CA -1.002 57.334 58.200 0.227 0.000 0.878 113 S CB 1.757 65.041 63.200 0.140 0.000 1.091 113 S HN 0.670 nan 8.310 nan 0.000 0.450 114 P HA 0.272 nan 4.420 nan 0.000 0.271 114 P C -2.729 174.527 177.300 -0.073 0.000 1.233 114 P CA -1.247 61.855 63.100 0.004 0.000 0.789 114 P CB -0.345 31.307 31.700 -0.081 0.000 0.951 115 P HA 0.068 nan 4.420 nan 0.000 0.230 115 P C -0.620 175.871 177.300 -1.348 0.000 1.791 115 P CA 0.037 62.331 63.100 -1.344 0.000 1.020 115 P CB -0.369 29.879 31.700 -2.421 0.000 1.977 116 V N -0.219 119.480 119.914 -0.359 0.000 2.777 116 V HA 0.761 4.881 4.120 0.000 0.000 0.306 116 V C -0.789 175.431 176.094 0.211 0.000 1.112 116 V CA -1.118 61.158 62.300 -0.040 0.000 0.917 116 V CB 2.162 33.990 31.823 0.009 0.000 1.018 116 V HN 0.099 nan 8.190 nan 0.000 0.426 117 V N 2.474 122.540 119.914 0.253 0.000 3.167 117 V HA 0.652 4.772 4.120 0.000 0.000 0.293 117 V C -1.825 174.246 176.094 -0.039 0.000 1.379 117 V CA -0.386 61.940 62.300 0.043 0.000 1.019 117 V CB 2.763 34.546 31.823 -0.066 0.000 1.115 117 V HN 1.053 nan 8.190 nan 0.000 0.442 118 N N 2.766 121.364 118.700 -0.169 0.000 2.407 118 N HA 0.675 5.415 4.740 0.000 0.000 0.277 118 N C -1.187 174.166 175.510 -0.261 0.000 0.995 118 N CA -0.180 52.767 53.050 -0.172 0.000 0.903 118 N CB 2.038 40.416 38.487 -0.181 0.000 1.218 118 N HN 0.460 nan 8.380 nan 0.000 0.487 119 V N 1.506 121.237 119.914 -0.305 0.000 2.540 119 V HA 0.558 4.678 4.120 0.000 0.000 0.302 119 V C -0.036 175.865 176.094 -0.322 0.000 1.035 119 V CA -0.481 61.531 62.300 -0.480 0.000 0.873 119 V CB 2.064 33.262 31.823 -1.040 0.000 0.992 119 V HN 0.556 nan 8.190 nan 0.000 0.428 120 T N 3.388 117.762 114.554 -0.299 0.000 2.841 120 T HA 0.436 4.786 4.350 0.000 0.000 0.285 120 T C -0.976 173.653 174.700 -0.119 0.000 0.991 120 T CA -0.313 61.708 62.100 -0.132 0.000 0.966 120 T CB 0.966 69.794 68.868 -0.066 0.000 0.962 120 T HN 0.581 nan 8.240 nan 0.000 0.438 121 W N 3.058 124.353 121.300 -0.008 0.000 2.365 121 W HA 0.663 5.323 4.660 0.000 0.000 0.316 121 W C -0.502 176.031 176.519 0.022 0.000 1.164 121 W CA -0.806 56.549 57.345 0.017 0.000 1.204 121 W CB 0.836 30.321 29.460 0.042 0.000 1.213 121 W HN 0.327 nan 8.180 nan 0.000 0.539 122 L N 3.914 125.346 121.223 0.348 0.000 2.381 122 L HA 0.511 4.851 4.340 0.000 0.000 0.274 122 L C -0.175 176.723 176.870 0.046 0.000 0.988 122 L CA -1.063 53.870 54.840 0.155 0.000 0.824 122 L CB 1.895 44.020 42.059 0.110 0.000 1.263 122 L HN 0.338 nan 8.230 nan 0.000 0.410 123 R N 3.945 124.361 120.500 -0.140 0.000 2.310 123 R HA 0.335 4.675 4.340 0.000 0.000 0.324 123 R C -0.416 175.516 176.300 -0.613 0.000 0.955 123 R CA -0.381 55.404 56.100 -0.525 0.000 0.830 123 R CB 0.589 30.687 30.300 -0.337 0.000 1.154 123 R HN 0.732 nan 8.270 nan 0.000 0.458 124 N N 3.318 121.330 118.700 -1.148 0.000 2.740 124 N HA -0.203 4.537 4.740 0.000 0.000 0.248 124 N C 0.549 175.758 175.510 -0.503 0.000 1.062 124 N CA 1.569 53.841 53.050 -1.297 0.000 0.704 124 N CB -1.095 37.035 38.487 -0.594 0.000 0.968 124 N HN 1.104 nan 8.380 nan 0.000 0.547 125 G N -1.111 107.504 108.800 -0.308 0.000 2.184 125 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 125 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 125 G C 0.108 175.007 174.900 -0.003 0.000 0.975 125 G CA 0.729 45.847 45.100 0.029 0.000 0.642 125 G HN 0.575 nan 8.290 nan 0.000 0.536 126 R N 0.431 120.894 120.500 -0.061 0.000 2.589 126 R HA 0.475 4.815 4.340 0.000 0.000 0.293 126 R C -2.801 173.502 176.300 0.006 0.000 0.963 126 R CA -2.132 53.956 56.100 -0.021 0.000 0.905 126 R CB 1.564 31.844 30.300 -0.033 0.000 1.144 126 R HN 0.008 nan 8.270 nan 0.000 0.459 127 P HA -0.033 nan 4.420 nan 0.000 0.264 127 P C -0.822 176.519 177.300 0.069 0.000 1.193 127 P CA 0.097 63.233 63.100 0.061 0.000 0.763 127 P CB 0.565 32.293 31.700 0.048 0.000 0.810 128 V N 4.199 124.183 119.914 0.117 0.000 2.357 128 V HA 0.195 4.315 4.120 0.000 0.000 0.284 128 V C 0.952 177.116 176.094 0.118 0.000 1.018 128 V CA 0.104 62.465 62.300 0.101 0.000 0.841 128 V CB 1.256 33.140 31.823 0.101 0.000 0.991 128 V HN 0.527 nan 8.190 nan 0.000 0.437 129 T N 2.574 117.176 114.554 0.080 0.000 3.001 129 T HA 0.199 4.549 4.350 0.000 0.000 0.251 129 T C 0.468 175.206 174.700 0.062 0.000 1.040 129 T CA 0.109 62.258 62.100 0.082 0.000 0.985 129 T CB 0.258 69.165 68.868 0.064 0.000 1.011 129 T HN 0.665 nan 8.240 nan 0.000 0.509 130 E N 0.549 120.773 120.200 0.040 0.000 2.204 130 E HA 0.509 4.859 4.350 0.000 0.000 0.276 130 E C 0.621 177.223 176.600 0.004 0.000 0.974 130 E CA -0.403 56.011 56.400 0.023 0.000 0.815 130 E CB 1.351 31.060 29.700 0.015 0.000 1.119 130 E HN 0.203 nan 8.360 nan 0.000 0.393 131 G N 1.145 109.945 108.800 -0.001 0.000 2.198 131 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 131 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 131 G C 0.053 174.930 174.900 -0.037 0.000 1.025 131 G CA 0.451 45.536 45.100 -0.026 0.000 0.769 131 G HN 0.506 nan 8.290 nan 0.000 0.507 132 V N -2.518 117.406 119.914 0.017 0.000 2.715 132 V HA 1.012 5.132 4.120 0.000 0.000 0.310 132 V C 0.086 176.260 176.094 0.133 0.000 1.054 132 V CA 0.038 62.383 62.300 0.075 0.000 0.928 132 V CB 1.952 33.878 31.823 0.170 0.000 1.007 132 V HN 1.674 nan 8.190 nan 0.000 0.437 133 S N 1.801 117.627 115.700 0.211 0.000 2.656 133 S HA 0.881 5.351 4.470 0.000 0.000 0.273 133 S C -1.040 173.669 174.600 0.180 0.000 1.168 133 S CA -0.264 58.047 58.200 0.185 0.000 0.817 133 S CB 2.285 65.584 63.200 0.165 0.000 1.146 133 S HN 1.539 nan 8.310 nan 0.000 0.475 134 E N -0.548 119.684 120.200 0.053 0.000 2.423 134 E HA 0.597 4.947 4.350 0.000 0.000 0.280 134 E C -1.065 175.502 176.600 -0.056 0.000 1.030 134 E CA -1.060 55.215 56.400 -0.209 0.000 0.812 134 E CB 1.304 30.534 29.700 -0.785 0.000 1.313 134 E HN 0.822 nan 8.360 nan 0.000 0.456 135 T N -1.686 112.823 114.554 -0.074 0.000 2.923 135 T HA 0.629 4.979 4.350 0.000 0.000 0.281 135 T C 0.871 175.467 174.700 -0.173 0.000 0.995 135 T CA -0.166 61.939 62.100 0.008 0.000 0.985 135 T CB 1.189 70.166 68.868 0.182 0.000 1.114 135 T HN 0.738 nan 8.240 nan 0.000 0.548 136 V N -1.355 118.437 119.914 -0.205 0.000 3.653 136 V HA 0.577 4.697 4.120 0.000 0.000 0.282 136 V C -0.031 175.926 176.094 -0.229 0.000 0.993 136 V CA -1.160 60.962 62.300 -0.297 0.000 0.986 136 V CB -0.536 31.080 31.823 -0.345 0.000 1.249 136 V HN 0.745 nan 8.190 nan 0.000 0.423 137 F N 1.441 121.450 119.950 0.098 0.000 2.445 137 F HA 0.575 5.102 4.527 0.000 0.000 0.359 137 F C 0.312 176.261 175.800 0.248 0.000 1.101 137 F CA -0.112 57.989 58.000 0.169 0.000 1.177 137 F CB 0.197 39.226 39.000 0.049 0.000 1.110 137 F HN 0.259 nan 8.300 nan 0.000 0.522 138 L N 5.982 127.426 121.223 0.369 0.000 2.334 138 L HA 0.514 4.854 4.340 0.000 0.000 0.275 138 L C -2.140 174.888 176.870 0.262 0.000 1.036 138 L CA -2.236 52.783 54.840 0.299 0.000 0.807 138 L CB 1.313 43.541 42.059 0.281 0.000 1.231 138 L HN 0.350 nan 8.230 nan 0.000 0.438 139 P HA 0.294 nan 4.420 nan 0.000 0.274 139 P C -1.017 176.243 177.300 -0.066 0.000 1.237 139 P CA -0.389 62.686 63.100 -0.042 0.000 0.793 139 P CB 1.391 33.060 31.700 -0.052 0.000 0.977 140 R N 0.089 120.484 120.500 -0.175 0.000 3.006 140 R HA 0.223 4.563 4.340 0.000 0.000 0.235 140 R C 1.088 177.314 176.300 -0.123 0.000 1.362 140 R CA -0.517 55.511 56.100 -0.120 0.000 1.067 140 R CB 0.088 30.287 30.300 -0.168 0.000 1.396 140 R HN 0.356 nan 8.270 nan 0.000 0.504 141 D N -0.117 120.232 120.400 -0.086 0.000 2.224 141 D HA -0.126 4.514 4.640 0.000 0.000 0.205 141 D C 0.183 176.435 176.300 -0.080 0.000 0.965 141 D CA 1.315 55.272 54.000 -0.072 0.000 0.852 141 D CB 0.193 40.966 40.800 -0.046 0.000 0.947 141 D HN 0.462 nan 8.370 nan 0.000 0.494 142 D N -1.171 119.168 120.400 -0.103 0.000 2.406 142 D HA -0.057 4.583 4.640 0.000 0.000 0.288 142 D C 1.410 177.633 176.300 -0.127 0.000 1.186 142 D CA 0.059 54.023 54.000 -0.060 0.000 1.098 142 D CB -0.705 40.083 40.800 -0.019 0.000 1.160 142 D HN 0.273 nan 8.370 nan 0.000 0.561 143 H N -1.270 117.672 119.070 -0.213 0.000 2.551 143 H HA 0.351 4.907 4.556 0.000 0.000 0.271 143 H C 0.215 175.284 175.328 -0.431 0.000 0.984 143 H CA -0.341 55.542 56.048 -0.276 0.000 1.164 143 H CB -0.478 29.182 29.762 -0.170 0.000 1.437 143 H HN 0.126 nan 8.280 nan 0.000 0.550 144 L N 0.208 120.931 121.223 -0.834 0.000 2.376 144 L HA 0.423 4.763 4.340 0.000 0.000 0.267 144 L C -0.479 175.872 176.870 -0.866 0.000 1.035 144 L CA -1.087 53.289 54.840 -0.774 0.000 0.800 144 L CB 0.986 42.684 42.059 -0.601 0.000 1.290 144 L HN -0.117 nan 8.230 nan 0.000 0.462 145 F N -0.532 119.052 119.950 -0.611 0.000 2.594 145 F HA 0.708 5.235 4.527 -0.000 0.000 0.335 145 F C 0.078 175.468 175.800 -0.683 0.000 1.058 145 F CA -0.758 56.868 58.000 -0.622 0.000 0.981 145 F CB 1.530 40.096 39.000 -0.723 0.000 1.289 145 F HN 0.362 nan 8.300 nan 0.000 0.490 146 R N 0.734 121.182 120.500 -0.088 0.000 2.799 146 R HA 0.823 5.163 4.340 0.000 0.000 0.270 146 R C -1.847 174.535 176.300 0.136 0.000 1.010 146 R CA -1.189 54.896 56.100 -0.025 0.000 0.916 146 R CB 2.727 33.020 30.300 -0.012 0.000 1.228 146 R HN 0.685 nan 8.270 nan 0.000 0.469 147 K N 1.259 121.665 120.400 0.010 0.000 2.578 147 K HA 0.400 4.720 4.320 0.000 0.000 0.269 147 K C -1.921 174.605 176.600 -0.123 0.000 0.941 147 K CA -0.646 55.660 56.287 0.031 0.000 0.847 147 K CB 1.928 34.462 32.500 0.057 0.000 1.397 147 K HN 0.472 nan 8.250 nan 0.000 0.422 148 F N 2.283 122.263 119.950 0.050 0.000 2.495 148 F HA 0.443 4.970 4.527 -0.000 0.000 0.327 148 F C 0.239 175.823 175.800 -0.359 0.000 1.103 148 F CA -0.593 57.337 58.000 -0.117 0.000 0.949 148 F CB 1.633 40.475 39.000 -0.264 0.000 1.142 148 F HN 0.298 nan 8.300 nan 0.000 0.457 149 H N 2.374 121.286 119.070 -0.264 0.000 2.572 149 H HA 0.406 4.962 4.556 -0.000 0.000 0.359 149 H C -1.431 173.910 175.328 0.023 0.000 1.134 149 H CA -0.734 55.246 56.048 -0.113 0.000 1.187 149 H CB 2.290 31.975 29.762 -0.128 0.000 1.597 149 H HN 0.541 nan 8.280 nan 0.000 0.524 150 Y N 1.438 122.069 120.300 0.552 0.000 2.499 150 Y HA 0.363 4.913 4.550 0.000 0.000 0.347 150 Y C -0.632 175.239 175.900 -0.048 0.000 0.987 150 Y CA -1.026 57.257 58.100 0.305 0.000 1.044 150 Y CB 1.999 40.526 38.460 0.112 0.000 1.245 150 Y HN 0.355 nan 8.280 nan 0.000 0.461 151 L N 1.909 122.914 121.223 -0.364 0.000 2.441 151 L HA 0.570 4.910 4.340 0.000 0.000 0.270 151 L C -0.694 175.946 176.870 -0.383 0.000 0.973 151 L CA -0.192 54.210 54.840 -0.730 0.000 0.842 151 L CB 1.766 42.760 42.059 -1.775 0.000 1.239 151 L HN 0.638 nan 8.230 nan 0.000 0.406 152 T N 5.747 120.186 114.554 -0.190 0.000 2.901 152 T HA 0.546 4.896 4.350 0.000 0.000 0.301 152 T C -0.559 174.134 174.700 -0.011 0.000 1.012 152 T CA 0.530 62.578 62.100 -0.086 0.000 1.135 152 T CB 0.018 68.834 68.868 -0.087 0.000 0.936 152 T HN 0.472 nan 8.240 nan 0.000 0.539 153 F N 1.918 121.699 119.950 -0.282 0.000 2.662 153 F HA 0.753 5.280 4.527 0.000 0.000 0.312 153 F C -2.070 173.632 175.800 -0.162 0.000 1.113 153 F CA -2.100 55.758 58.000 -0.238 0.000 0.951 153 F CB 0.854 39.590 39.000 -0.439 0.000 1.344 153 F HN 0.303 nan 8.300 nan 0.000 0.462 154 L N 3.933 125.027 121.223 -0.215 0.000 2.276 154 L HA 0.663 5.003 4.340 0.000 0.000 0.286 154 L C -2.586 174.154 176.870 -0.216 0.000 1.024 154 L CA -2.426 52.238 54.840 -0.293 0.000 0.826 154 L CB 0.832 42.822 42.059 -0.115 0.000 1.211 154 L HN 0.420 nan 8.230 nan 0.000 0.422 155 P HA 0.105 nan 4.420 nan 0.000 0.260 155 P C -1.076 176.153 177.300 -0.119 0.000 1.172 155 P CA 0.317 63.288 63.100 -0.216 0.000 0.760 155 P CB 0.601 32.033 31.700 -0.446 0.000 0.773 156 S N 1.281 117.017 115.700 0.059 0.000 2.536 156 S HA 0.354 4.824 4.470 0.000 0.000 0.271 156 S C 0.964 175.711 174.600 0.243 0.000 1.134 156 S CA -0.206 58.053 58.200 0.098 0.000 0.897 156 S CB 0.740 64.022 63.200 0.136 0.000 1.094 156 S HN 0.465 nan 8.310 nan 0.000 0.473 157 T N 0.266 114.977 114.554 0.260 0.000 3.113 157 T HA 0.063 4.413 4.350 0.000 0.000 0.263 157 T C 0.597 175.449 174.700 0.252 0.000 1.143 157 T CA 1.003 63.316 62.100 0.355 0.000 1.090 157 T CB -0.256 68.788 68.868 0.295 0.000 0.922 157 T HN 0.579 nan 8.240 nan 0.000 0.521 158 D N 1.193 121.717 120.400 0.208 0.000 2.338 158 D HA 0.073 4.713 4.640 0.000 0.000 0.208 158 D C 0.101 176.530 176.300 0.214 0.000 0.997 158 D CA 0.295 54.403 54.000 0.180 0.000 0.880 158 D CB 0.101 40.978 40.800 0.127 0.000 0.980 158 D HN 0.471 nan 8.370 nan 0.000 0.509 159 D N 0.694 121.219 120.400 0.209 0.000 2.304 159 D HA 0.264 4.904 4.640 0.000 0.000 0.247 159 D C 0.047 176.485 176.300 0.229 0.000 1.089 159 D CA -0.090 53.975 54.000 0.108 0.000 0.910 159 D CB 1.119 41.937 40.800 0.031 0.000 1.199 159 D HN 0.015 nan 8.370 nan 0.000 0.426 160 F N -0.433 119.466 119.950 -0.085 0.000 2.576 160 F HA 0.624 5.151 4.527 -0.000 0.000 0.313 160 F C -1.518 174.154 175.800 -0.214 0.000 1.078 160 F CA -1.146 56.858 58.000 0.007 0.000 0.921 160 F CB 0.884 39.955 39.000 0.118 0.000 1.232 160 F HN 0.114 nan 8.300 nan 0.000 0.459 161 Y N 0.155 120.553 120.300 0.162 0.000 2.598 161 Y HA 0.650 5.200 4.550 -0.000 0.000 0.340 161 Y C -0.741 175.291 175.900 0.220 0.000 1.038 161 Y CA -1.042 57.121 58.100 0.105 0.000 1.100 161 Y CB 1.886 40.366 38.460 0.034 0.000 1.281 161 Y HN 0.583 nan 8.280 nan 0.000 0.488 162 D N 0.187 120.834 120.400 0.412 0.000 2.947 162 D HA 0.219 4.859 4.640 0.000 0.000 0.224 162 D C -1.665 174.766 176.300 0.218 0.000 1.230 162 D CA -0.295 53.900 54.000 0.325 0.000 0.871 162 D CB 2.686 43.667 40.800 0.301 0.000 1.671 162 D HN 0.552 nan 8.370 nan 0.000 0.507 163 c N 2.391 120.996 118.600 0.009 0.000 2.271 163 c HA 0.395 4.965 4.570 0.000 0.000 0.323 163 c C 0.072 174.009 174.090 -0.256 0.000 1.245 163 c CA -0.388 55.725 56.329 -0.361 0.000 1.548 163 c CB -0.321 41.807 42.510 -0.637 0.000 2.214 163 c HN 0.571 nan 8.230 nan 0.000 0.477 164 E N 4.241 124.293 120.200 -0.247 0.000 2.156 164 E HA 0.621 4.971 4.350 0.000 0.000 0.279 164 E C -1.225 175.206 176.600 -0.282 0.000 0.965 164 E CA -0.344 55.939 56.400 -0.194 0.000 0.789 164 E CB 1.260 30.890 29.700 -0.117 0.000 1.098 164 E HN 0.625 nan 8.360 nan 0.000 0.397 165 V N 4.249 124.002 119.914 -0.268 0.000 2.487 165 V HA 0.300 4.420 4.120 0.000 0.000 0.298 165 V C -0.606 175.338 176.094 -0.251 0.000 1.028 165 V CA -0.851 61.261 62.300 -0.314 0.000 0.860 165 V CB 1.843 33.446 31.823 -0.366 0.000 0.991 165 V HN 0.715 nan 8.190 nan 0.000 0.427 166 D N 2.042 122.289 120.400 -0.256 0.000 2.350 166 D HA 0.647 5.287 4.640 0.000 0.000 0.245 166 D C -1.106 175.044 176.300 -0.250 0.000 1.036 166 D CA -0.156 53.699 54.000 -0.242 0.000 0.848 166 D CB 1.842 42.486 40.800 -0.261 0.000 1.307 166 D HN 0.774 nan 8.370 nan 0.000 0.469 167 H N 0.976 119.821 119.070 -0.375 0.000 3.064 167 H HA 0.240 4.796 4.556 -0.000 0.000 0.352 167 H C -0.208 174.933 175.328 -0.312 0.000 1.260 167 H CA -0.790 55.029 56.048 -0.382 0.000 1.160 167 H CB 0.621 30.214 29.762 -0.282 0.000 1.879 167 H HN 0.455 nan 8.280 nan 0.000 0.544 168 W N 1.919 122.881 121.300 -0.563 0.000 2.468 168 W HA 0.044 4.704 4.660 0.000 0.000 0.262 168 W C 1.968 178.435 176.519 -0.087 0.000 1.241 168 W CA 0.821 57.986 57.345 -0.299 0.000 1.232 168 W CB 0.257 29.510 29.460 -0.345 0.000 1.124 168 W HN 0.746 nan 8.180 nan 0.000 0.597 169 G N -0.189 108.814 108.800 0.337 0.000 2.880 169 G HA2 0.143 4.103 3.960 0.000 0.000 0.209 169 G HA3 0.143 4.103 3.960 0.000 0.000 0.209 169 G C 0.300 175.298 174.900 0.163 0.000 1.157 169 G CA -0.222 45.067 45.100 0.315 0.000 0.779 169 G HN 0.006 nan 8.290 nan 0.000 0.539 170 L N 0.240 121.529 121.223 0.111 0.000 2.325 170 L HA 0.354 4.694 4.340 0.000 0.000 0.279 170 L C 1.121 177.997 176.870 0.011 0.000 1.054 170 L CA -0.584 54.272 54.840 0.026 0.000 0.804 170 L CB 1.934 43.977 42.059 -0.026 0.000 1.200 170 L HN 0.092 nan 8.230 nan 0.000 0.436 171 E N 0.835 121.037 120.200 0.004 0.000 2.150 171 E HA -0.052 4.298 4.350 0.000 0.000 0.193 171 E C 0.046 176.635 176.600 -0.017 0.000 0.985 171 E CA 1.004 57.406 56.400 0.002 0.000 0.814 171 E CB 0.390 30.091 29.700 0.001 0.000 0.752 171 E HN 0.517 nan 8.360 nan 0.000 0.466 172 E N -0.721 119.458 120.200 -0.034 0.000 2.430 172 E HA 0.250 4.600 4.350 0.000 0.000 0.279 172 E C -2.753 173.804 176.600 -0.071 0.000 1.003 172 E CA -2.334 54.036 56.400 -0.051 0.000 0.801 172 E CB 2.148 31.825 29.700 -0.039 0.000 1.313 172 E HN -0.209 nan 8.360 nan 0.000 0.459 173 P HA -0.042 nan 4.420 nan 0.000 0.264 173 P C -1.044 176.201 177.300 -0.092 0.000 1.183 173 P CA -0.040 62.996 63.100 -0.107 0.000 0.763 173 P CB 0.270 31.909 31.700 -0.103 0.000 0.807 174 L N 4.284 125.439 121.223 -0.114 0.000 2.275 174 L HA 0.434 4.774 4.340 0.000 0.000 0.288 174 L C 0.070 176.881 176.870 -0.098 0.000 1.046 174 L CA -0.239 54.541 54.840 -0.100 0.000 0.805 174 L CB 0.500 42.486 42.059 -0.122 0.000 1.193 174 L HN 0.254 nan 8.230 nan 0.000 0.426 175 R N 4.359 124.827 120.500 -0.054 0.000 2.388 175 R HA 0.427 4.767 4.340 0.000 0.000 0.314 175 R C -1.114 175.201 176.300 0.025 0.000 0.959 175 R CA -0.727 55.359 56.100 -0.022 0.000 0.851 175 R CB 0.724 31.030 30.300 0.011 0.000 1.168 175 R HN 0.434 nan 8.270 nan 0.000 0.472 176 K N 2.975 123.389 120.400 0.024 0.000 2.211 176 K HA 0.170 4.490 4.320 0.000 0.000 0.275 176 K C -0.535 176.189 176.600 0.206 0.000 1.024 176 K CA -0.692 55.648 56.287 0.089 0.000 0.887 176 K CB 1.265 33.790 32.500 0.041 0.000 1.084 176 K HN 0.559 nan 8.250 nan 0.000 0.463 177 H N 0.729 119.887 119.070 0.146 0.000 2.482 177 H HA 0.500 5.056 4.556 -0.000 0.000 0.344 177 H C -1.356 174.171 175.328 0.331 0.000 1.151 177 H CA -0.165 56.017 56.048 0.223 0.000 1.300 177 H CB 0.934 30.778 29.762 0.138 0.000 1.494 177 H HN 0.662 nan 8.280 nan 0.000 0.542 178 W N 3.936 125.003 121.300 -0.389 0.000 3.707 178 W HA 0.302 4.962 4.660 -0.000 0.000 0.294 178 W C -1.860 174.542 176.519 -0.195 0.000 1.248 178 W CA -0.468 56.773 57.345 -0.175 0.000 1.217 178 W CB 1.122 30.574 29.460 -0.013 0.000 1.306 178 W HN 0.785 nan 8.180 nan 0.000 0.532 179 E N 4.899 124.759 120.200 -0.567 0.000 2.375 179 E HA 0.352 4.702 4.350 0.000 0.000 0.280 179 E C -1.607 174.569 176.600 -0.706 0.000 0.972 179 E CA -1.091 55.156 56.400 -0.255 0.000 0.782 179 E CB 1.831 31.536 29.700 0.007 0.000 1.229 179 E HN 0.242 nan 8.360 nan 0.000 0.439 180 F N 1.802 121.544 119.950 -0.346 0.000 2.602 180 F HA 0.187 4.714 4.527 -0.000 0.000 0.367 180 F C 0.057 175.758 175.800 -0.165 0.000 1.126 180 F CA 0.334 58.208 58.000 -0.211 0.000 1.321 180 F CB 0.951 40.055 39.000 0.174 0.000 1.094 180 F HN 0.642 nan 8.300 nan 0.000 0.594 181 E N 4.949 124.499 120.200 -1.083 0.000 2.256 181 E HA 0.149 4.499 4.350 0.000 0.000 0.243 181 E C -0.488 175.392 176.600 -1.200 0.000 0.925 181 E CA -0.685 55.204 56.400 -0.852 0.000 0.748 181 E CB 0.217 29.634 29.700 -0.471 0.000 1.206 181 E HN 0.543 nan 8.360 nan 0.000 0.428 182 E N 0.000 119.563 120.200 -1.061 0.000 2.725 182 E HA 0.000 4.350 4.350 0.000 0.000 0.291 182 E CA 0.000 56.081 56.400 -0.532 0.000 0.976 182 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440