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 1fne_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 61.309 61.300 0.016 0.000 1.566 1 I CB 0.000 38.014 38.000 0.023 0.000 1.214 2 K N 4.480 124.888 120.400 0.013 0.000 2.601 2 K HA 0.393 4.713 4.320 0.000 0.000 0.249 2 K C -1.453 175.149 176.600 0.004 0.000 0.966 2 K CA -0.550 55.741 56.287 0.007 0.000 0.827 2 K CB 1.454 33.949 32.500 -0.009 0.000 1.178 2 K HN 0.387 nan 8.250 nan 0.000 0.437 3 E N 3.576 123.797 120.200 0.036 0.000 1.993 3 E HA 0.111 4.462 4.350 0.000 0.000 0.271 3 E C -0.945 175.635 176.600 -0.033 0.000 1.008 3 E CA -0.231 56.211 56.400 0.069 0.000 0.814 3 E CB 1.270 31.114 29.700 0.241 0.000 1.098 3 E HN 0.526 nan 8.360 nan 0.000 0.407 4 E N 3.183 123.205 120.200 -0.297 0.000 2.146 4 E HA 0.276 4.626 4.350 0.000 0.000 0.282 4 E C -0.207 175.981 176.600 -0.686 0.000 0.989 4 E CA -0.215 55.994 56.400 -0.319 0.000 0.799 4 E CB 1.030 30.589 29.700 -0.236 0.000 1.088 4 E HN 0.389 nan 8.360 nan 0.000 0.397 5 H N 0.684 119.697 119.070 -0.094 0.000 2.990 5 H HA 0.440 4.996 4.556 -0.000 0.000 0.343 5 H C -0.808 174.402 175.328 -0.196 0.000 1.270 5 H CA -0.715 55.204 56.048 -0.214 0.000 1.118 5 H CB 2.446 32.087 29.762 -0.201 0.000 1.861 5 H HN 0.335 nan 8.280 nan 0.000 0.544 6 T N 1.948 116.404 114.554 -0.164 0.000 2.971 6 T HA 0.461 4.811 4.350 0.000 0.000 0.304 6 T C -0.086 174.529 174.700 -0.141 0.000 1.038 6 T CA -0.541 61.486 62.100 -0.122 0.000 1.007 6 T CB 1.252 70.046 68.868 -0.122 0.000 1.055 6 T HN 0.283 nan 8.240 nan 0.000 0.451 7 I N 3.578 124.119 120.570 -0.049 0.000 2.474 7 I HA 0.580 4.750 4.170 0.000 0.000 0.294 7 I C -0.688 175.342 176.117 -0.144 0.000 1.005 7 I CA -0.946 60.346 61.300 -0.014 0.000 1.113 7 I CB 1.671 39.737 38.000 0.111 0.000 1.289 7 I HN 0.463 nan 8.210 nan 0.000 0.436 8 I N 5.380 125.806 120.570 -0.239 0.000 2.533 8 I HA 0.285 4.455 4.170 0.000 0.000 0.290 8 I C -0.542 175.202 176.117 -0.621 0.000 1.056 8 I CA -0.605 60.495 61.300 -0.335 0.000 1.057 8 I CB 2.128 40.002 38.000 -0.211 0.000 1.240 8 I HN 0.552 nan 8.210 nan 0.000 0.423 9 Q N 5.329 124.702 119.800 -0.712 0.000 2.331 9 Q HA 0.709 5.049 4.340 0.000 0.000 0.257 9 Q C -1.182 174.514 176.000 -0.507 0.000 0.957 9 Q CA -0.579 54.680 55.803 -0.907 0.000 0.923 9 Q CB 1.614 29.887 28.738 -0.776 0.000 1.212 9 Q HN 0.798 nan 8.270 nan 0.000 0.443 10 A N 4.728 127.264 122.820 -0.472 0.000 2.331 10 A HA 0.639 4.959 4.320 0.000 0.000 0.320 10 A C -1.193 176.242 177.584 -0.248 0.000 1.138 10 A CA -0.593 51.305 52.037 -0.232 0.000 0.790 10 A CB 0.969 19.917 19.000 -0.086 0.000 1.206 10 A HN 0.872 nan 8.150 nan 0.000 0.470 11 E N 0.940 121.099 120.200 -0.067 0.000 2.372 11 E HA 0.767 5.117 4.350 0.000 0.000 0.279 11 E C -1.268 175.453 176.600 0.203 0.000 0.946 11 E CA -0.729 55.661 56.400 -0.018 0.000 0.769 11 E CB 1.821 31.546 29.700 0.041 0.000 1.230 11 E HN 0.974 nan 8.360 nan 0.000 0.442 12 F N -0.443 119.599 119.950 0.153 0.000 2.741 12 F HA 0.709 5.236 4.527 -0.000 0.000 0.313 12 F C -2.230 173.684 175.800 0.189 0.000 1.153 12 F CA -1.326 56.763 58.000 0.149 0.000 0.931 12 F CB 1.248 40.313 39.000 0.108 0.000 1.335 12 F HN 0.528 nan 8.300 nan 0.000 0.460 13 Y N 2.238 122.807 120.300 0.448 0.000 2.421 13 Y HA 0.739 5.289 4.550 -0.000 0.000 0.339 13 Y C -2.030 174.016 175.900 0.243 0.000 0.996 13 Y CA -1.380 56.902 58.100 0.304 0.000 1.046 13 Y CB 1.941 40.499 38.460 0.162 0.000 1.226 13 Y HN 0.941 nan 8.280 nan 0.000 0.445 14 L N 6.530 127.500 121.223 -0.422 0.000 2.346 14 L HA 0.740 5.080 4.340 0.000 0.000 0.276 14 L C -1.955 174.683 176.870 -0.386 0.000 1.006 14 L CA -0.436 54.214 54.840 -0.317 0.000 0.817 14 L CB 1.460 43.348 42.059 -0.285 0.000 1.272 14 L HN 0.713 nan 8.230 nan 0.000 0.421 15 L N 5.607 126.718 121.223 -0.186 0.000 2.341 15 L HA 0.622 4.962 4.340 0.000 0.000 0.267 15 L C -1.473 175.321 176.870 -0.126 0.000 1.009 15 L CA -1.426 53.347 54.840 -0.111 0.000 0.819 15 L CB 2.459 44.515 42.059 -0.005 0.000 1.323 15 L HN 0.553 nan 8.230 nan 0.000 0.425 16 P HA 0.017 nan 4.420 nan 0.000 0.249 16 P C 0.202 177.462 177.300 -0.067 0.000 1.229 16 P CA 0.368 63.420 63.100 -0.080 0.000 0.788 16 P CB 0.301 31.945 31.700 -0.094 0.000 1.072 17 D N 1.427 121.772 120.400 -0.092 0.000 2.221 17 D HA -0.127 4.513 4.640 0.000 0.000 0.204 17 D C 0.382 176.647 176.300 -0.058 0.000 0.982 17 D CA 0.907 54.874 54.000 -0.055 0.000 0.857 17 D CB -0.447 40.323 40.800 -0.051 0.000 0.934 17 D HN 0.143 nan 8.370 nan 0.000 0.475 18 K N -0.094 120.222 120.400 -0.139 0.000 3.239 18 K HA -0.218 4.102 4.320 0.000 0.000 0.270 18 K C -0.669 175.842 176.600 -0.149 0.000 1.049 18 K CA 0.241 56.455 56.287 -0.122 0.000 0.769 18 K CB -1.353 31.203 32.500 0.093 0.000 1.305 18 K HN 0.426 nan 8.250 nan 0.000 0.469 19 R N -0.798 119.499 120.500 -0.338 0.000 2.686 19 R HA 0.769 5.109 4.340 0.000 0.000 0.286 19 R C 0.007 176.228 176.300 -0.132 0.000 0.969 19 R CA -0.690 55.345 56.100 -0.107 0.000 0.898 19 R CB 2.131 32.437 30.300 0.009 0.000 1.183 19 R HN 0.096 nan 8.270 nan 0.000 0.456 20 G N 0.312 109.140 108.800 0.046 0.000 2.714 20 G HA2 0.552 4.512 3.960 0.000 0.000 0.292 20 G HA3 0.552 4.512 3.960 0.000 0.000 0.292 20 G C -1.542 173.191 174.900 -0.279 0.000 1.308 20 G CA -0.658 44.459 45.100 0.029 0.000 0.964 20 G HN 0.660 nan 8.290 nan 0.000 0.484 21 E N -1.257 118.626 120.200 -0.527 0.000 2.378 21 E HA 0.504 4.854 4.350 0.000 0.000 0.283 21 E C -2.364 174.133 176.600 -0.173 0.000 0.979 21 E CA -0.725 55.388 56.400 -0.479 0.000 0.795 21 E CB 2.430 31.509 29.700 -1.035 0.000 1.221 21 E HN 0.333 nan 8.360 nan 0.000 0.428 22 F N 5.312 125.210 119.950 -0.088 0.000 2.585 22 F HA 0.573 5.100 4.527 -0.000 0.000 0.319 22 F C -1.502 174.315 175.800 0.029 0.000 1.165 22 F CA -0.427 57.581 58.000 0.013 0.000 0.949 22 F CB 1.305 40.373 39.000 0.112 0.000 1.218 22 F HN 0.550 nan 8.300 nan 0.000 0.453 23 M N 4.450 123.840 119.600 -0.351 0.000 2.622 23 M HA 0.685 5.165 4.480 0.000 0.000 0.276 23 M C -2.367 173.669 176.300 -0.440 0.000 1.265 23 M CA -0.644 54.486 55.300 -0.282 0.000 0.850 23 M CB 1.884 34.432 32.600 -0.087 0.000 1.720 23 M HN 0.272 nan 8.290 nan 0.000 0.465 24 F N 0.836 120.280 119.950 -0.843 0.000 2.508 24 F HA 0.707 5.234 4.527 0.000 0.000 0.325 24 F C -0.586 175.026 175.800 -0.314 0.000 1.090 24 F CA -0.478 57.148 58.000 -0.624 0.000 0.945 24 F CB 1.582 40.096 39.000 -0.810 0.000 1.156 24 F HN 0.756 nan 8.300 nan 0.000 0.463 25 D N 2.812 123.162 120.400 -0.083 0.000 2.481 25 D HA 0.276 4.916 4.640 0.000 0.000 0.244 25 D C -1.832 174.538 176.300 0.116 0.000 1.057 25 D CA -0.253 53.763 54.000 0.025 0.000 0.848 25 D CB 1.988 42.771 40.800 -0.029 0.000 1.388 25 D HN 0.366 nan 8.370 nan 0.000 0.475 26 F N 2.951 122.916 119.950 0.025 0.000 2.499 26 F HA 0.220 4.747 4.527 0.000 0.000 0.333 26 F C -0.125 175.706 175.800 0.052 0.000 1.138 26 F CA -0.629 57.391 58.000 0.033 0.000 0.945 26 F CB 0.850 39.861 39.000 0.018 0.000 1.181 26 F HN 0.260 nan 8.300 nan 0.000 0.435 27 D N 4.554 124.652 120.400 -0.503 0.000 2.792 27 D HA -0.207 4.433 4.640 0.000 0.000 0.231 27 D C 1.220 177.465 176.300 -0.091 0.000 1.160 27 D CA 1.966 55.765 54.000 -0.335 0.000 0.697 27 D CB -1.099 39.457 40.800 -0.407 0.000 1.070 27 D HN 1.263 nan 8.370 nan 0.000 0.426 28 G N -1.096 107.687 108.800 -0.029 0.000 2.195 28 G HA2 -0.237 3.723 3.960 0.000 0.000 0.224 28 G HA3 -0.237 3.723 3.960 0.000 0.000 0.224 28 G C -0.230 174.731 174.900 0.101 0.000 0.990 28 G CA 0.182 45.305 45.100 0.038 0.000 0.639 28 G HN 0.423 nan 8.290 nan 0.000 0.514 29 D N 0.595 121.077 120.400 0.136 0.000 2.248 29 D HA 0.418 5.058 4.640 0.000 0.000 0.246 29 D C -0.006 176.413 176.300 0.200 0.000 1.027 29 D CA -0.455 53.649 54.000 0.173 0.000 0.853 29 D CB 1.678 42.598 40.800 0.201 0.000 1.243 29 D HN 0.390 nan 8.370 nan 0.000 0.462 30 E N 1.952 122.266 120.200 0.191 0.000 2.366 30 E HA 0.050 4.400 4.350 0.000 0.000 0.266 30 E C 0.654 177.419 176.600 0.275 0.000 1.015 30 E CA -0.161 56.350 56.400 0.185 0.000 0.906 30 E CB 0.631 30.439 29.700 0.181 0.000 0.979 30 E HN 0.418 nan 8.360 nan 0.000 0.443 31 I N 4.844 125.546 120.570 0.220 0.000 2.339 31 I HA 0.031 4.201 4.170 0.000 0.000 0.245 31 I C 0.482 176.896 176.117 0.494 0.000 1.096 31 I CA 0.563 62.075 61.300 0.353 0.000 1.408 31 I CB -0.015 38.137 38.000 0.253 0.000 1.092 31 I HN 0.478 nan 8.210 nan 0.000 0.423 32 F N -0.299 119.747 119.950 0.161 0.000 2.807 32 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 32 F C -0.931 174.889 175.800 0.033 0.000 1.162 32 F CA -1.251 56.724 58.000 -0.042 0.000 0.910 32 F CB 0.819 39.464 39.000 -0.592 0.000 1.314 32 F HN -0.028 nan 8.300 nan 0.000 0.454 33 H N -0.729 118.445 119.070 0.173 0.000 2.977 33 H HA 0.805 5.361 4.556 -0.000 0.000 0.350 33 H C -2.021 173.467 175.328 0.266 0.000 1.238 33 H CA -1.227 54.917 56.048 0.161 0.000 1.124 33 H CB 1.450 31.265 29.762 0.088 0.000 1.866 33 H HN 0.688 nan 8.280 nan 0.000 0.550 34 V N 1.840 121.955 119.914 0.334 0.000 2.370 34 V HA 0.046 4.166 4.120 0.000 0.000 0.279 34 V C 0.311 176.526 176.094 0.201 0.000 1.029 34 V CA -0.565 61.845 62.300 0.183 0.000 0.870 34 V CB 1.158 33.114 31.823 0.221 0.000 0.984 34 V HN 0.756 nan 8.190 nan 0.000 0.451 35 D N 4.780 125.232 120.400 0.087 0.000 2.338 35 D HA 0.082 4.722 4.640 0.000 0.000 0.255 35 D C 1.053 177.422 176.300 0.116 0.000 1.237 35 D CA -0.308 53.779 54.000 0.145 0.000 0.883 35 D CB 1.107 41.956 40.800 0.082 0.000 1.087 35 D HN 0.279 nan 8.370 nan 0.000 0.485 36 I N 3.415 124.065 120.570 0.134 0.000 2.142 36 I HA -0.202 3.968 4.170 0.000 0.000 0.240 36 I C 2.080 178.247 176.117 0.083 0.000 1.078 36 I CA 0.984 62.348 61.300 0.107 0.000 1.343 36 I CB -0.810 37.261 38.000 0.119 0.000 1.046 36 I HN 0.496 nan 8.210 nan 0.000 0.405 37 E N 0.901 121.152 120.200 0.086 0.000 2.268 37 E HA -0.182 4.168 4.350 0.000 0.000 0.195 37 E C 1.700 178.333 176.600 0.054 0.000 0.995 37 E CA 0.941 57.383 56.400 0.070 0.000 0.836 37 E CB 0.027 29.771 29.700 0.073 0.000 0.763 37 E HN 0.326 nan 8.360 nan 0.000 0.491 38 K N -0.507 119.925 120.400 0.053 0.000 2.358 38 K HA 0.161 4.481 4.320 0.000 0.000 0.200 38 K C 0.037 176.651 176.600 0.023 0.000 1.030 38 K CA 0.054 56.362 56.287 0.036 0.000 1.097 38 K CB 0.606 33.128 32.500 0.037 0.000 0.862 38 K HN -0.162 nan 8.250 nan 0.000 0.534 39 S N 1.808 117.524 115.700 0.027 0.000 3.559 39 S HA -0.229 4.241 4.470 0.000 0.000 0.369 39 S C -0.346 174.250 174.600 -0.007 0.000 0.987 39 S CA 1.308 59.514 58.200 0.010 0.000 1.187 39 S CB -1.818 61.381 63.200 -0.002 0.000 0.914 39 S HN 0.611 nan 8.310 nan 0.000 0.480 40 E N -1.301 118.896 120.200 -0.006 0.000 2.340 40 E HA 0.572 4.922 4.350 0.000 0.000 0.273 40 E C -0.906 175.651 176.600 -0.073 0.000 0.891 40 E CA -1.106 55.275 56.400 -0.032 0.000 0.757 40 E CB 1.320 31.009 29.700 -0.019 0.000 1.231 40 E HN 0.006 nan 8.360 nan 0.000 0.439 41 T N 3.174 117.653 114.554 -0.124 0.000 2.779 41 T HA 0.237 4.587 4.350 0.000 0.000 0.296 41 T C -0.021 174.456 174.700 -0.372 0.000 0.938 41 T CA -0.235 61.689 62.100 -0.295 0.000 1.119 41 T CB 0.012 68.604 68.868 -0.460 0.000 0.891 41 T HN 0.321 nan 8.240 nan 0.000 0.526 42 I N 3.908 124.217 120.570 -0.434 0.000 2.359 42 I HA 0.265 4.435 4.170 0.000 0.000 0.284 42 I C -0.321 175.640 176.117 -0.261 0.000 1.018 42 I CA -1.232 59.864 61.300 -0.339 0.000 1.173 42 I CB 0.710 38.418 38.000 -0.486 0.000 1.326 42 I HN 0.702 nan 8.210 nan 0.000 0.462 43 W N 5.400 126.749 121.300 0.082 0.000 2.238 43 W HA 0.254 4.914 4.660 0.000 0.000 0.321 43 W C 1.742 178.349 176.519 0.147 0.000 1.293 43 W CA -0.441 57.026 57.345 0.203 0.000 1.204 43 W CB 0.532 30.101 29.460 0.181 0.000 1.167 43 W HN 0.491 nan 8.180 nan 0.000 0.553 44 R N 1.921 122.682 120.500 0.434 0.000 2.091 44 R HA -0.006 4.334 4.340 0.000 0.000 0.238 44 R C 0.012 176.311 176.300 -0.002 0.000 1.136 44 R CA 1.553 57.794 56.100 0.234 0.000 0.959 44 R CB -0.450 30.030 30.300 0.301 0.000 0.856 44 R HN 0.529 nan 8.270 nan 0.000 0.437 45 L N 0.833 121.872 121.223 -0.307 0.000 2.346 45 L HA 0.275 4.615 4.340 0.000 0.000 0.276 45 L C 0.971 177.628 176.870 -0.354 0.000 1.006 45 L CA -0.920 53.606 54.840 -0.523 0.000 0.817 45 L CB 1.976 43.414 42.059 -1.035 0.000 1.272 45 L HN 0.108 nan 8.230 nan 0.000 0.421 46 E N 2.047 122.141 120.200 -0.177 0.000 2.086 46 E HA -0.266 4.084 4.350 0.000 0.000 0.200 46 E C 1.559 178.082 176.600 -0.129 0.000 1.012 46 E CA 2.033 58.379 56.400 -0.089 0.000 0.812 46 E CB 0.027 29.683 29.700 -0.073 0.000 0.743 46 E HN 0.785 nan 8.360 nan 0.000 0.453 47 E N 0.229 120.340 120.200 -0.149 0.000 2.267 47 E HA -0.180 4.170 4.350 0.000 0.000 0.197 47 E C 1.754 178.430 176.600 0.127 0.000 0.998 47 E CA 0.832 57.210 56.400 -0.036 0.000 0.830 47 E CB -0.408 29.315 29.700 0.037 0.000 0.751 47 E HN 0.156 nan 8.360 nan 0.000 0.491 48 F N 1.788 121.695 119.950 -0.071 0.000 2.234 48 F HA 0.097 4.624 4.527 0.000 0.000 0.299 48 F C 2.639 177.984 175.800 -0.758 0.000 1.087 48 F CA 0.239 58.123 58.000 -0.193 0.000 1.340 48 F CB -1.111 37.857 39.000 -0.054 0.000 1.031 48 F HN 0.115 nan 8.300 nan 0.000 0.500 49 A N 0.792 123.135 122.820 -0.795 0.000 2.032 49 A HA -0.232 4.088 4.320 0.000 0.000 0.221 49 A C 2.137 179.373 177.584 -0.580 0.000 1.165 49 A CA 1.862 53.269 52.037 -1.049 0.000 0.645 49 A CB -0.870 17.795 19.000 -0.558 0.000 0.807 49 A HN 0.540 nan 8.150 nan 0.000 0.453 50 K N -2.300 117.815 120.400 -0.476 0.000 2.404 50 K HA 0.202 4.522 4.320 0.000 0.000 0.194 50 K C 0.382 176.619 176.600 -0.606 0.000 1.023 50 K CA 0.334 56.314 56.287 -0.511 0.000 1.094 50 K CB -0.101 32.060 32.500 -0.566 0.000 0.841 50 K HN 0.347 nan 8.250 nan 0.000 0.523 51 F N 1.272 121.065 119.950 -0.263 0.000 2.720 51 F HA 0.410 4.937 4.527 0.000 0.000 0.301 51 F C 0.710 176.393 175.800 -0.196 0.000 1.103 51 F CA -0.262 57.617 58.000 -0.202 0.000 1.291 51 F CB 1.105 39.991 39.000 -0.191 0.000 1.086 51 F HN 0.141 nan 8.300 nan 0.000 0.592 52 A N -0.618 122.125 122.820 -0.129 0.000 2.544 52 A HA 0.646 4.966 4.320 0.000 0.000 0.291 52 A C -0.910 176.690 177.584 0.026 0.000 1.055 52 A CA -0.225 51.793 52.037 -0.032 0.000 0.651 52 A CB 0.463 19.500 19.000 0.062 0.000 1.296 52 A HN 0.047 nan 8.150 nan 0.000 0.431 53 S N -0.585 115.227 115.700 0.186 0.000 2.627 53 S HA 0.905 5.375 4.470 0.000 0.000 0.283 53 S C -1.134 173.592 174.600 0.209 0.000 1.127 53 S CA -0.597 57.773 58.200 0.283 0.000 0.863 53 S CB 1.788 65.054 63.200 0.110 0.000 1.121 53 S HN 1.967 nan 8.310 nan 0.000 0.479 54 F N 0.818 120.696 119.950 -0.120 0.000 2.588 54 F HA 0.465 4.992 4.527 -0.000 0.000 0.314 54 F C -1.077 174.570 175.800 -0.255 0.000 1.134 54 F CA -0.604 57.204 58.000 -0.321 0.000 0.961 54 F CB 1.775 40.279 39.000 -0.827 0.000 1.239 54 F HN 0.626 nan 8.300 nan 0.000 0.448 55 E N 5.183 124.813 120.200 -0.949 0.000 2.029 55 E HA 0.263 4.613 4.350 0.000 0.000 0.276 55 E C 0.820 176.946 176.600 -0.790 0.000 1.163 55 E CA 0.289 56.283 56.400 -0.675 0.000 0.909 55 E CB 1.284 30.674 29.700 -0.516 0.000 1.046 55 E HN 0.792 nan 8.360 nan 0.000 0.406 56 A N 4.148 126.748 122.820 -0.367 0.000 1.917 56 A HA -0.262 4.058 4.320 0.000 0.000 0.219 56 A C 1.897 179.372 177.584 -0.181 0.000 1.182 56 A CA 1.259 53.197 52.037 -0.165 0.000 0.633 56 A CB -0.135 18.824 19.000 -0.069 0.000 0.819 56 A HN 0.427 nan 8.150 nan 0.000 0.448 57 Q N -0.763 118.923 119.800 -0.190 0.000 2.181 57 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 57 Q C 2.179 178.080 176.000 -0.165 0.000 0.980 57 Q CA 1.469 57.187 55.803 -0.142 0.000 0.862 57 Q CB -0.764 27.904 28.738 -0.116 0.000 0.905 57 Q HN 0.705 nan 8.270 nan 0.000 0.429 58 G N 0.503 109.147 108.800 -0.260 0.000 2.432 58 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 58 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 58 G C 1.517 176.294 174.900 -0.205 0.000 1.135 58 G CA 0.964 45.928 45.100 -0.226 0.000 0.767 58 G HN 0.445 nan 8.290 nan 0.000 0.550 59 A N 0.502 123.138 122.820 -0.306 0.000 1.929 59 A HA 0.204 4.524 4.320 0.000 0.000 0.216 59 A C 2.368 179.848 177.584 -0.174 0.000 1.176 59 A CA 0.880 52.593 52.037 -0.539 0.000 0.628 59 A CB -0.276 18.266 19.000 -0.764 0.000 0.816 59 A HN 0.343 nan 8.150 nan 0.000 0.444 60 L N -0.839 120.329 121.223 -0.091 0.000 2.141 60 L HA -0.147 4.194 4.340 0.000 0.000 0.209 60 L C 3.017 179.882 176.870 -0.008 0.000 1.094 60 L CA 0.904 55.735 54.840 -0.015 0.000 0.763 60 L CB -0.575 41.475 42.059 -0.015 0.000 0.908 60 L HN 0.433 nan 8.230 nan 0.000 0.437 61 A N 0.408 123.211 122.820 -0.029 0.000 1.930 61 A HA -0.204 4.116 4.320 0.000 0.000 0.217 61 A C 2.009 179.609 177.584 0.027 0.000 1.175 61 A CA 1.924 53.955 52.037 -0.010 0.000 0.627 61 A CB -0.542 18.446 19.000 -0.021 0.000 0.815 61 A HN 0.388 nan 8.150 nan 0.000 0.443 62 N N 0.162 118.897 118.700 0.059 0.000 2.120 62 N HA -0.102 4.638 4.740 0.000 0.000 0.188 62 N C 1.487 177.084 175.510 0.146 0.000 1.024 62 N CA 1.438 54.575 53.050 0.145 0.000 0.852 62 N CB -0.267 38.394 38.487 0.290 0.000 1.003 62 N HN 0.364 nan 8.380 nan 0.000 0.424 63 I N 0.958 121.614 120.570 0.143 0.000 2.208 63 I HA -0.191 3.979 4.170 0.000 0.000 0.245 63 I C 2.184 178.307 176.117 0.010 0.000 1.097 63 I CA 0.874 62.252 61.300 0.132 0.000 1.363 63 I CB -1.607 36.481 38.000 0.147 0.000 1.051 63 I HN 0.072 nan 8.210 nan 0.000 0.413 64 A N 0.591 123.400 122.820 -0.018 0.000 1.908 64 A HA -0.159 4.161 4.320 0.000 0.000 0.218 64 A C 2.568 180.112 177.584 -0.066 0.000 1.181 64 A CA 1.947 53.938 52.037 -0.077 0.000 0.627 64 A CB -0.959 18.015 19.000 -0.043 0.000 0.818 64 A HN 0.261 nan 8.150 nan 0.000 0.445 65 V N 0.537 120.447 119.914 -0.005 0.000 2.358 65 V HA -0.210 3.910 4.120 0.000 0.000 0.246 65 V C 2.089 178.195 176.094 0.021 0.000 1.047 65 V CA 2.170 64.478 62.300 0.013 0.000 1.035 65 V CB -0.754 31.097 31.823 0.046 0.000 0.658 65 V HN 0.506 nan 8.190 nan 0.000 0.452 66 D N -0.102 120.329 120.400 0.052 0.000 2.144 66 D HA -0.182 4.458 4.640 0.000 0.000 0.199 66 D C 2.139 178.471 176.300 0.052 0.000 0.984 66 D CA 1.255 55.315 54.000 0.101 0.000 0.834 66 D CB -0.129 40.788 40.800 0.196 0.000 0.955 66 D HN 0.423 nan 8.370 nan 0.000 0.465 67 K N 0.685 120.997 120.400 -0.146 0.000 2.057 67 K HA -0.061 4.259 4.320 0.000 0.000 0.206 67 K C 2.011 178.528 176.600 -0.140 0.000 1.050 67 K CA 1.117 57.169 56.287 -0.391 0.000 0.935 67 K CB 0.042 32.016 32.500 -0.877 0.000 0.715 67 K HN 0.000 nan 8.250 nan 0.000 0.439 68 A N 1.563 124.327 122.820 -0.094 0.000 1.898 68 A HA -0.156 4.164 4.320 0.000 0.000 0.216 68 A C 1.767 179.352 177.584 0.001 0.000 1.181 68 A CA 1.614 53.628 52.037 -0.038 0.000 0.620 68 A CB -0.619 18.363 19.000 -0.029 0.000 0.819 68 A HN 0.363 nan 8.150 nan 0.000 0.442 69 N N -0.153 118.558 118.700 0.018 0.000 2.223 69 N HA -0.134 4.606 4.740 0.000 0.000 0.185 69 N C 1.498 177.041 175.510 0.055 0.000 1.016 69 N CA 1.308 54.382 53.050 0.039 0.000 0.863 69 N CB -0.522 37.996 38.487 0.053 0.000 0.983 69 N HN 0.430 nan 8.380 nan 0.000 0.429 70 L N 1.378 122.648 121.223 0.078 0.000 2.083 70 L HA -0.094 4.246 4.340 0.000 0.000 0.209 70 L C 1.255 178.168 176.870 0.072 0.000 1.083 70 L CA 1.829 56.731 54.840 0.104 0.000 0.752 70 L CB -0.685 41.490 42.059 0.194 0.000 0.899 70 L HN -0.020 nan 8.230 nan 0.000 0.433 71 D N -0.836 119.597 120.400 0.055 0.000 2.144 71 D HA -0.137 4.503 4.640 0.000 0.000 0.200 71 D C 2.346 178.663 176.300 0.028 0.000 0.978 71 D CA 1.488 55.510 54.000 0.038 0.000 0.833 71 D CB -0.161 40.654 40.800 0.025 0.000 0.961 71 D HN 0.279 nan 8.370 nan 0.000 0.470 72 V N 1.147 121.076 119.914 0.026 0.000 2.343 72 V HA -0.240 3.880 4.120 0.000 0.000 0.247 72 V C 2.428 178.535 176.094 0.021 0.000 1.051 72 V CA 1.189 63.501 62.300 0.021 0.000 1.036 72 V CB -0.309 31.526 31.823 0.020 0.000 0.654 72 V HN 0.196 nan 8.190 nan 0.000 0.451 73 M N -0.365 119.252 119.600 0.028 0.000 2.159 73 M HA -0.138 4.342 4.480 0.000 0.000 0.263 73 M C 2.106 178.417 176.300 0.018 0.000 1.063 73 M CA 1.604 56.919 55.300 0.025 0.000 1.110 73 M CB -1.206 31.414 32.600 0.033 0.000 1.374 73 M HN 0.326 nan 8.290 nan 0.000 0.411 74 K N 0.615 121.028 120.400 0.022 0.000 2.026 74 K HA -0.201 4.119 4.320 0.000 0.000 0.208 74 K C 1.913 178.517 176.600 0.008 0.000 1.048 74 K CA 1.836 58.131 56.287 0.013 0.000 0.929 74 K CB -0.279 32.231 32.500 0.017 0.000 0.713 74 K HN 0.582 nan 8.250 nan 0.000 0.439 75 E N 0.970 121.176 120.200 0.010 0.000 2.106 75 E HA -0.224 4.126 4.350 0.000 0.000 0.192 75 E C 2.174 178.776 176.600 0.004 0.000 0.984 75 E CA 0.856 57.260 56.400 0.006 0.000 0.806 75 E CB -0.198 29.506 29.700 0.007 0.000 0.750 75 E HN 0.165 nan 8.360 nan 0.000 0.458 76 R N 1.183 121.687 120.500 0.006 0.000 2.115 76 R HA -0.076 4.264 4.340 0.000 0.000 0.230 76 R C 1.954 178.255 176.300 0.001 0.000 1.111 76 R CA 1.628 57.730 56.100 0.004 0.000 0.976 76 R CB -0.071 30.233 30.300 0.006 0.000 0.870 76 R HN 0.333 nan 8.270 nan 0.000 0.445 77 S N -0.392 115.308 115.700 0.000 0.000 2.577 77 S HA 0.028 4.498 4.470 0.000 0.000 0.219 77 S C 0.324 174.921 174.600 -0.006 0.000 0.962 77 S CA 0.144 58.342 58.200 -0.004 0.000 0.921 77 S CB 0.098 63.295 63.200 -0.005 0.000 0.789 77 S HN 0.490 nan 8.310 nan 0.000 0.497 78 N N 3.071 121.769 118.700 -0.004 0.000 2.740 78 N HA -0.227 4.513 4.740 0.000 0.000 0.248 78 N C -0.749 174.756 175.510 -0.009 0.000 1.062 78 N CA 0.922 53.969 53.050 -0.006 0.000 0.704 78 N CB -2.434 36.049 38.487 -0.007 0.000 0.968 78 N HN 0.601 nan 8.380 nan 0.000 0.547 79 N N -1.850 116.845 118.700 -0.008 0.000 2.727 79 N HA -0.184 4.556 4.740 0.000 0.000 0.249 79 N C -1.042 174.456 175.510 -0.019 0.000 1.048 79 N CA 1.581 54.623 53.050 -0.013 0.000 0.714 79 N CB -1.710 36.769 38.487 -0.015 0.000 0.959 79 N HN 0.494 nan 8.380 nan 0.000 0.544 80 T N 2.187 116.731 114.554 -0.017 0.000 2.728 80 T HA 0.390 4.740 4.350 0.000 0.000 0.296 80 T C -1.190 173.496 174.700 -0.023 0.000 0.940 80 T CA -0.777 61.311 62.100 -0.020 0.000 1.013 80 T CB 1.918 70.777 68.868 -0.016 0.000 0.912 80 T HN 0.136 nan 8.240 nan 0.000 0.484 81 P HA 0.565 nan 4.420 nan 0.000 0.285 81 P C -0.938 176.347 177.300 -0.026 0.000 1.269 81 P CA -0.654 62.425 63.100 -0.034 0.000 0.844 81 P CB 1.301 32.970 31.700 -0.052 0.000 1.094 82 D N -0.663 119.725 120.400 -0.020 0.000 2.385 82 D HA 0.493 5.133 4.640 0.000 0.000 0.254 82 D C -0.005 176.296 176.300 0.002 0.000 1.053 82 D CA -0.321 53.674 54.000 -0.007 0.000 0.992 82 D CB 1.474 42.275 40.800 0.002 0.000 1.145 82 D HN 0.460 nan 8.370 nan 0.000 0.523 83 A N 0.983 123.813 122.820 0.017 0.000 2.406 83 A HA 0.169 4.489 4.320 0.000 0.000 0.243 83 A C 0.350 177.971 177.584 0.062 0.000 1.082 83 A CA -0.224 51.833 52.037 0.032 0.000 0.786 83 A CB 0.094 19.116 19.000 0.036 0.000 1.029 83 A HN 0.461 nan 8.150 nan 0.000 0.495 84 N N 0.388 119.138 118.700 0.083 0.000 2.444 84 N HA 0.325 5.065 4.740 0.000 0.000 0.271 84 N C -1.052 174.571 175.510 0.188 0.000 1.069 84 N CA -0.071 53.071 53.050 0.154 0.000 0.965 84 N CB 1.540 40.123 38.487 0.161 0.000 1.092 84 N HN 0.317 nan 8.380 nan 0.000 0.476 85 V N 2.249 122.300 119.914 0.230 0.000 2.318 85 V HA 0.300 4.420 4.120 0.000 0.000 0.271 85 V C 0.651 176.820 176.094 0.124 0.000 1.030 85 V CA -1.027 61.365 62.300 0.154 0.000 0.844 85 V CB 0.684 32.571 31.823 0.106 0.000 1.015 85 V HN 0.686 nan 8.190 nan 0.000 0.460 86 A N 8.833 131.702 122.820 0.082 0.000 2.498 86 A HA 0.543 4.863 4.320 0.000 0.000 0.239 86 A C -1.827 175.693 177.584 -0.107 0.000 1.068 86 A CA -0.775 51.249 52.037 -0.022 0.000 0.766 86 A CB -0.075 18.932 19.000 0.013 0.000 1.003 86 A HN 0.652 nan 8.150 nan 0.000 0.497 87 P HA 0.274 nan 4.420 nan 0.000 0.279 87 P C -0.706 176.490 177.300 -0.174 0.000 1.252 87 P CA -0.299 62.679 63.100 -0.203 0.000 0.811 87 P CB 0.972 32.361 31.700 -0.518 0.000 1.035 88 E N 0.177 120.287 120.200 -0.150 0.000 2.242 88 E HA 0.471 4.821 4.350 0.000 0.000 0.275 88 E C -0.717 175.765 176.600 -0.196 0.000 1.002 88 E CA -1.030 55.290 56.400 -0.132 0.000 0.841 88 E CB 1.596 31.241 29.700 -0.091 0.000 1.109 88 E HN 0.173 nan 8.360 nan 0.000 0.394 89 V N 1.946 121.770 119.914 -0.151 0.000 2.709 89 V HA 0.402 4.522 4.120 0.000 0.000 0.308 89 V C -0.453 175.606 176.094 -0.058 0.000 1.062 89 V CA -0.647 61.555 62.300 -0.164 0.000 0.901 89 V CB 2.231 33.941 31.823 -0.189 0.000 1.003 89 V HN 0.710 nan 8.190 nan 0.000 0.425 90 T N 3.317 117.868 114.554 -0.005 0.000 2.886 90 T HA 0.655 5.005 4.350 0.000 0.000 0.292 90 T C -0.853 173.916 174.700 0.115 0.000 1.012 90 T CA -0.507 61.651 62.100 0.095 0.000 0.982 90 T CB 1.996 70.974 68.868 0.183 0.000 1.018 90 T HN 0.346 nan 8.240 nan 0.000 0.451 91 V N 4.925 124.927 119.914 0.147 0.000 2.487 91 V HA 0.739 4.859 4.120 0.000 0.000 0.298 91 V C -0.416 175.799 176.094 0.202 0.000 1.028 91 V CA -0.776 61.617 62.300 0.156 0.000 0.860 91 V CB 1.167 33.097 31.823 0.178 0.000 0.991 91 V HN 0.797 nan 8.190 nan 0.000 0.427 92 L N 2.769 124.057 121.223 0.109 0.000 2.465 92 L HA 0.887 5.227 4.340 0.000 0.000 0.257 92 L C -0.083 176.779 176.870 -0.014 0.000 0.988 92 L CA -0.645 54.277 54.840 0.136 0.000 0.827 92 L CB 2.421 44.588 42.059 0.180 0.000 1.397 92 L HN 0.580 nan 8.230 nan 0.000 0.410 93 S N 0.538 116.267 115.700 0.048 0.000 2.592 93 S HA 0.310 4.780 4.470 0.000 0.000 0.271 93 S C 0.799 175.454 174.600 0.092 0.000 1.326 93 S CA -0.296 57.914 58.200 0.017 0.000 1.024 93 S CB 1.662 64.986 63.200 0.207 0.000 0.921 93 S HN 0.958 nan 8.310 nan 0.000 0.527 94 R N 0.996 121.545 120.500 0.080 0.000 2.115 94 R HA -0.010 4.330 4.340 0.000 0.000 0.230 94 R C 0.348 176.686 176.300 0.062 0.000 1.111 94 R CA 1.302 57.445 56.100 0.072 0.000 0.976 94 R CB -0.171 30.152 30.300 0.038 0.000 0.870 94 R HN 0.900 nan 8.270 nan 0.000 0.445 95 S N -1.472 114.272 115.700 0.073 0.000 2.656 95 S HA 0.454 4.924 4.470 0.000 0.000 0.273 95 S C -2.968 171.695 174.600 0.105 0.000 1.168 95 S CA -1.677 56.564 58.200 0.068 0.000 0.817 95 S CB 1.825 65.043 63.200 0.029 0.000 1.146 95 S HN -0.131 nan 8.310 nan 0.000 0.475 96 P HA 0.113 nan 4.420 nan 0.000 0.259 96 P C -0.852 176.534 177.300 0.143 0.000 1.163 96 P CA 0.035 63.210 63.100 0.125 0.000 0.760 96 P CB 0.140 31.892 31.700 0.087 0.000 0.762 97 V N 5.626 125.684 119.914 0.240 0.000 2.432 97 V HA 0.179 4.299 4.120 0.000 0.000 0.271 97 V C 0.459 176.692 176.094 0.232 0.000 1.046 97 V CA 0.062 62.530 62.300 0.279 0.000 0.945 97 V CB 0.258 32.428 31.823 0.578 0.000 0.992 97 V HN 0.524 nan 8.190 nan 0.000 0.471 98 N N 4.393 123.125 118.700 0.053 0.000 2.314 98 N HA 0.488 5.228 4.740 0.000 0.000 0.294 98 N C -0.587 174.838 175.510 -0.141 0.000 1.029 98 N CA -0.620 52.434 53.050 0.006 0.000 0.845 98 N CB 2.527 41.013 38.487 -0.001 0.000 1.321 98 N HN 0.487 nan 8.380 nan 0.000 0.481 99 L N 1.000 122.110 121.223 -0.188 0.000 2.525 99 L HA 0.051 4.391 4.340 0.000 0.000 0.278 99 L C 1.624 178.397 176.870 -0.161 0.000 1.218 99 L CA 0.628 55.314 54.840 -0.257 0.000 0.878 99 L CB -0.017 41.925 42.059 -0.196 0.000 1.127 99 L HN 0.927 nan 8.230 nan 0.000 0.492 100 G N 2.114 110.811 108.800 -0.173 0.000 2.184 100 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 100 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 100 G C 0.214 175.030 174.900 -0.139 0.000 0.975 100 G CA -0.006 45.016 45.100 -0.130 0.000 0.642 100 G HN 0.665 nan 8.290 nan 0.000 0.536 101 E N 1.393 121.491 120.200 -0.170 0.000 2.109 101 E HA 0.381 4.731 4.350 0.000 0.000 0.278 101 E C -2.485 173.966 176.600 -0.247 0.000 0.954 101 E CA -2.099 54.203 56.400 -0.163 0.000 0.779 101 E CB 1.458 31.086 29.700 -0.120 0.000 1.093 101 E HN 0.126 nan 8.360 nan 0.000 0.401 102 P HA -0.081 nan 4.420 nan 0.000 0.264 102 P C -0.589 176.514 177.300 -0.327 0.000 1.183 102 P CA 0.393 63.322 63.100 -0.285 0.000 0.763 102 P CB 0.536 32.126 31.700 -0.184 0.000 0.807 103 N N 2.262 120.661 118.700 -0.501 0.000 3.278 103 N HA 0.577 5.317 4.740 0.000 0.000 0.307 103 N C -1.458 173.938 175.510 -0.190 0.000 1.551 103 N CA -0.551 52.274 53.050 -0.375 0.000 0.794 103 N CB 1.439 39.636 38.487 -0.484 0.000 1.770 103 N HN 0.139 nan 8.380 nan 0.000 0.612 104 I N 1.632 122.232 120.570 0.051 0.000 2.610 104 I HA 0.303 4.473 4.170 0.000 0.000 0.289 104 I C -0.627 175.508 176.117 0.030 0.000 1.163 104 I CA -0.483 60.864 61.300 0.078 0.000 1.044 104 I CB 2.426 40.418 38.000 -0.012 0.000 1.251 104 I HN 0.283 nan 8.210 nan 0.000 0.424 105 L N 6.461 127.520 121.223 -0.272 0.000 2.326 105 L HA 0.499 4.839 4.340 0.000 0.000 0.278 105 L C -0.408 176.427 176.870 -0.059 0.000 1.092 105 L CA -0.419 54.120 54.840 -0.501 0.000 0.810 105 L CB 1.097 42.510 42.059 -1.077 0.000 1.153 105 L HN 0.440 nan 8.230 nan 0.000 0.439 106 I N 2.786 123.424 120.570 0.114 0.000 2.354 106 I HA 0.191 4.361 4.170 0.000 0.000 0.292 106 I C -0.312 175.986 176.117 0.301 0.000 0.989 106 I CA -0.315 61.163 61.300 0.297 0.000 1.188 106 I CB 1.890 40.074 38.000 0.305 0.000 1.342 106 I HN 0.552 nan 8.210 nan 0.000 0.457 107 c N 7.899 126.673 118.600 0.291 0.000 2.239 107 c HA 0.439 5.009 4.570 0.000 0.000 0.323 107 c C -0.345 173.767 174.090 0.037 0.000 1.205 107 c CA -0.609 55.734 56.329 0.024 0.000 1.584 107 c CB -0.699 41.545 42.510 -0.444 0.000 2.201 107 c HN 0.605 nan 8.230 nan 0.000 0.475 108 F N 7.655 127.527 119.950 -0.130 0.000 2.391 108 F HA 0.658 5.185 4.527 -0.000 0.000 0.359 108 F C -0.229 175.431 175.800 -0.234 0.000 1.122 108 F CA -1.296 56.544 58.000 -0.267 0.000 1.120 108 F CB 0.530 39.397 39.000 -0.222 0.000 1.142 108 F HN 0.482 nan 8.300 nan 0.000 0.483 109 I N 6.025 126.180 120.570 -0.692 0.000 2.339 109 I HA 0.297 4.467 4.170 0.000 0.000 0.290 109 I C -0.623 175.082 176.117 -0.687 0.000 0.994 109 I CA -0.442 60.503 61.300 -0.592 0.000 1.191 109 I CB 1.248 38.983 38.000 -0.443 0.000 1.343 109 I HN 0.468 nan 8.210 nan 0.000 0.458 110 D N 4.692 124.747 120.400 -0.574 0.000 2.493 110 D HA 0.363 5.003 4.640 0.000 0.000 0.239 110 D C -0.566 175.704 176.300 -0.049 0.000 1.049 110 D CA -0.692 53.052 54.000 -0.425 0.000 1.008 110 D CB 1.493 41.906 40.800 -0.644 0.000 1.398 110 D HN 0.354 nan 8.370 nan 0.000 0.513 111 K N 0.391 120.729 120.400 -0.104 0.000 3.156 111 K HA -0.205 4.115 4.320 0.000 0.000 0.266 111 K C -0.657 175.920 176.600 -0.037 0.000 0.966 111 K CA 0.714 56.934 56.287 -0.112 0.000 0.719 111 K CB -1.768 30.681 32.500 -0.085 0.000 1.333 111 K HN 0.349 nan 8.250 nan 0.000 0.468 112 F N -2.806 117.048 119.950 -0.160 0.000 2.654 112 F HA 0.843 5.370 4.527 0.000 0.000 0.334 112 F C -0.168 175.633 175.800 0.002 0.000 1.078 112 F CA -1.296 56.599 58.000 -0.174 0.000 0.986 112 F CB 2.238 40.994 39.000 -0.407 0.000 1.362 112 F HN -0.138 nan 8.300 nan 0.000 0.498 113 S N 1.131 116.960 115.700 0.215 0.000 2.606 113 S HA 0.475 4.945 4.470 0.000 0.000 0.290 113 S C -3.188 171.636 174.600 0.372 0.000 1.103 113 S CA -0.964 57.375 58.200 0.232 0.000 0.870 113 S CB 1.559 64.840 63.200 0.135 0.000 1.077 113 S HN 0.678 nan 8.310 nan 0.000 0.448 114 P HA 0.274 nan 4.420 nan 0.000 0.271 114 P C -2.750 174.522 177.300 -0.047 0.000 1.233 114 P CA -1.207 61.906 63.100 0.022 0.000 0.789 114 P CB -0.391 31.263 31.700 -0.078 0.000 0.951 115 P HA 0.081 nan 4.420 nan 0.000 0.231 115 P C -0.644 175.890 177.300 -1.278 0.000 1.811 115 P CA -0.010 62.312 63.100 -1.296 0.000 1.051 115 P CB -0.322 29.949 31.700 -2.381 0.000 1.951 116 V N -0.036 119.697 119.914 -0.302 0.000 2.817 116 V HA 0.756 4.876 4.120 0.000 0.000 0.303 116 V C -0.919 175.330 176.094 0.260 0.000 1.151 116 V CA -1.093 61.213 62.300 0.010 0.000 0.929 116 V CB 2.072 33.916 31.823 0.035 0.000 1.030 116 V HN 0.111 nan 8.190 nan 0.000 0.427 117 V N 2.662 122.740 119.914 0.273 0.000 3.204 117 V HA 0.669 4.789 4.120 0.000 0.000 0.298 117 V C -1.807 174.268 176.094 -0.031 0.000 1.328 117 V CA -0.394 61.943 62.300 0.062 0.000 1.035 117 V CB 2.742 34.522 31.823 -0.072 0.000 1.095 117 V HN 1.066 nan 8.190 nan 0.000 0.442 118 N N 2.607 121.209 118.700 -0.163 0.000 2.372 118 N HA 0.701 5.441 4.740 0.000 0.000 0.285 118 N C -1.234 174.115 175.510 -0.268 0.000 1.008 118 N CA -0.190 52.756 53.050 -0.174 0.000 0.880 118 N CB 2.095 40.473 38.487 -0.182 0.000 1.239 118 N HN 0.470 nan 8.380 nan 0.000 0.484 119 V N 1.325 121.045 119.914 -0.323 0.000 2.656 119 V HA 0.586 4.706 4.120 0.000 0.000 0.307 119 V C -0.157 175.727 176.094 -0.351 0.000 1.051 119 V CA -0.502 61.500 62.300 -0.498 0.000 0.893 119 V CB 2.162 33.363 31.823 -1.036 0.000 0.999 119 V HN 0.592 nan 8.190 nan 0.000 0.426 120 T N 2.954 117.310 114.554 -0.331 0.000 2.937 120 T HA 0.398 4.748 4.350 0.000 0.000 0.297 120 T C -0.953 173.656 174.700 -0.152 0.000 0.991 120 T CA -0.342 61.662 62.100 -0.161 0.000 0.990 120 T CB 0.850 69.666 68.868 -0.086 0.000 0.991 120 T HN 0.567 nan 8.240 nan 0.000 0.440 121 W N 3.029 124.316 121.300 -0.022 0.000 2.261 121 W HA 0.638 5.299 4.660 0.000 0.000 0.323 121 W C -0.331 176.198 176.519 0.016 0.000 1.243 121 W CA -0.780 56.570 57.345 0.009 0.000 1.210 121 W CB 0.723 30.206 29.460 0.037 0.000 1.149 121 W HN 0.343 nan 8.180 nan 0.000 0.562 122 L N 3.826 125.255 121.223 0.344 0.000 2.409 122 L HA 0.491 4.831 4.340 0.000 0.000 0.272 122 L C -0.190 176.708 176.870 0.046 0.000 0.980 122 L CA -1.079 53.853 54.840 0.155 0.000 0.826 122 L CB 1.899 44.025 42.059 0.111 0.000 1.268 122 L HN 0.343 nan 8.230 nan 0.000 0.407 123 R N 4.229 124.644 120.500 -0.142 0.000 2.275 123 R HA 0.327 4.667 4.340 0.000 0.000 0.326 123 R C -0.422 175.515 176.300 -0.605 0.000 0.973 123 R CA -0.324 55.458 56.100 -0.530 0.000 0.854 123 R CB 0.483 30.569 30.300 -0.357 0.000 1.156 123 R HN 0.741 nan 8.270 nan 0.000 0.487 124 N N 3.303 121.338 118.700 -1.107 0.000 2.754 124 N HA -0.193 4.547 4.740 0.000 0.000 0.248 124 N C 0.528 175.757 175.510 -0.468 0.000 1.093 124 N CA 1.511 53.763 53.050 -1.331 0.000 0.699 124 N CB -1.143 36.962 38.487 -0.636 0.000 1.016 124 N HN 1.089 nan 8.380 nan 0.000 0.552 125 G N -1.082 107.573 108.800 -0.241 0.000 2.176 125 G HA2 -0.352 3.608 3.960 0.000 0.000 0.253 125 G HA3 -0.352 3.608 3.960 0.000 0.000 0.253 125 G C 0.081 174.986 174.900 0.009 0.000 0.979 125 G CA 0.647 45.781 45.100 0.056 0.000 0.641 125 G HN 0.561 nan 8.290 nan 0.000 0.530 126 R N 0.417 120.887 120.500 -0.050 0.000 2.637 126 R HA 0.492 4.832 4.340 0.000 0.000 0.291 126 R C -2.888 173.414 176.300 0.004 0.000 0.963 126 R CA -2.127 53.962 56.100 -0.018 0.000 0.901 126 R CB 1.639 31.922 30.300 -0.029 0.000 1.160 126 R HN 0.005 nan 8.270 nan 0.000 0.457 127 P HA -0.007 nan 4.420 nan 0.000 0.267 127 P C -0.769 176.573 177.300 0.069 0.000 1.209 127 P CA 0.025 63.161 63.100 0.060 0.000 0.763 127 P CB 0.597 32.325 31.700 0.047 0.000 0.816 128 V N 4.382 124.368 119.914 0.119 0.000 2.370 128 V HA 0.179 4.299 4.120 0.000 0.000 0.279 128 V C 1.013 177.180 176.094 0.121 0.000 1.029 128 V CA 0.251 62.612 62.300 0.102 0.000 0.870 128 V CB 1.159 33.044 31.823 0.104 0.000 0.984 128 V HN 0.549 nan 8.190 nan 0.000 0.451 129 T N 2.636 117.239 114.554 0.082 0.000 2.985 129 T HA 0.201 4.551 4.350 0.000 0.000 0.254 129 T C 0.475 175.215 174.700 0.066 0.000 1.021 129 T CA 0.036 62.187 62.100 0.085 0.000 0.957 129 T CB 0.298 69.206 68.868 0.067 0.000 1.047 129 T HN 0.650 nan 8.240 nan 0.000 0.511 130 E N 0.508 120.735 120.200 0.043 0.000 2.214 130 E HA 0.509 4.859 4.350 0.000 0.000 0.274 130 E C 0.662 177.267 176.600 0.009 0.000 0.977 130 E CA -0.252 56.164 56.400 0.027 0.000 0.827 130 E CB 1.235 30.946 29.700 0.018 0.000 1.130 130 E HN 0.215 nan 8.360 nan 0.000 0.394 131 G N 1.037 109.839 108.800 0.003 0.000 2.221 131 G HA2 -0.237 3.723 3.960 0.000 0.000 0.265 131 G HA3 -0.237 3.723 3.960 0.000 0.000 0.265 131 G C 0.009 174.888 174.900 -0.035 0.000 1.041 131 G CA 0.472 45.559 45.100 -0.021 0.000 0.807 131 G HN 0.501 nan 8.290 nan 0.000 0.502 132 V N -2.479 117.446 119.914 0.019 0.000 2.769 132 V HA 1.005 5.125 4.120 0.000 0.000 0.312 132 V C 0.083 176.259 176.094 0.136 0.000 1.061 132 V CA 0.006 62.351 62.300 0.075 0.000 0.931 132 V CB 1.927 33.852 31.823 0.171 0.000 1.010 132 V HN 1.559 nan 8.190 nan 0.000 0.433 133 S N 2.045 117.873 115.700 0.212 0.000 2.671 133 S HA 0.906 5.376 4.470 0.000 0.000 0.277 133 S C -0.959 173.768 174.600 0.210 0.000 1.165 133 S CA -0.298 58.020 58.200 0.195 0.000 0.822 133 S CB 2.332 65.629 63.200 0.162 0.000 1.150 133 S HN 1.483 nan 8.310 nan 0.000 0.479 134 E N -0.626 119.625 120.200 0.084 0.000 2.437 134 E HA 0.607 4.957 4.350 0.000 0.000 0.280 134 E C -1.139 175.424 176.600 -0.062 0.000 1.044 134 E CA -1.089 55.203 56.400 -0.179 0.000 0.826 134 E CB 1.275 30.576 29.700 -0.665 0.000 1.358 134 E HN 0.805 nan 8.360 nan 0.000 0.459 135 T N -1.680 112.803 114.554 -0.119 0.000 2.948 135 T HA 0.641 4.991 4.350 0.000 0.000 0.285 135 T C 0.847 175.423 174.700 -0.207 0.000 1.019 135 T CA -0.202 61.878 62.100 -0.035 0.000 1.013 135 T CB 1.185 70.139 68.868 0.144 0.000 1.117 135 T HN 0.707 nan 8.240 nan 0.000 0.533 136 V N -1.377 118.398 119.914 -0.231 0.000 3.709 136 V HA 0.565 4.685 4.120 0.000 0.000 0.276 136 V C -0.030 175.914 176.094 -0.250 0.000 0.967 136 V CA -1.126 60.996 62.300 -0.297 0.000 0.944 136 V CB -0.548 31.082 31.823 -0.323 0.000 1.243 136 V HN 0.746 nan 8.190 nan 0.000 0.413 137 F N 1.541 121.545 119.950 0.090 0.000 2.444 137 F HA 0.583 5.110 4.527 0.000 0.000 0.360 137 F C 0.282 176.226 175.800 0.241 0.000 1.106 137 F CA -0.187 57.906 58.000 0.155 0.000 1.170 137 F CB 0.124 39.136 39.000 0.020 0.000 1.113 137 F HN 0.245 nan 8.300 nan 0.000 0.521 138 L N 5.974 127.408 121.223 0.351 0.000 2.343 138 L HA 0.514 4.854 4.340 0.000 0.000 0.275 138 L C -2.095 174.944 176.870 0.282 0.000 1.056 138 L CA -2.202 52.816 54.840 0.296 0.000 0.804 138 L CB 1.030 43.251 42.059 0.270 0.000 1.203 138 L HN 0.340 nan 8.230 nan 0.000 0.440 139 P HA 0.312 nan 4.420 nan 0.000 0.276 139 P C -1.043 176.225 177.300 -0.053 0.000 1.244 139 P CA -0.425 62.661 63.100 -0.022 0.000 0.801 139 P CB 1.421 33.098 31.700 -0.038 0.000 1.006 140 R N -0.138 120.267 120.500 -0.159 0.000 3.029 140 R HA 0.217 4.557 4.340 0.000 0.000 0.239 140 R C 1.350 177.579 176.300 -0.119 0.000 1.351 140 R CA -0.720 55.312 56.100 -0.113 0.000 1.052 140 R CB 0.368 30.571 30.300 -0.161 0.000 1.354 140 R HN 0.464 nan 8.270 nan 0.000 0.499 141 D N 0.374 120.723 120.400 -0.085 0.000 2.219 141 D HA -0.123 4.517 4.640 0.000 0.000 0.205 141 D C -0.124 176.127 176.300 -0.082 0.000 0.970 141 D CA 1.321 55.278 54.000 -0.072 0.000 0.851 141 D CB 0.281 41.053 40.800 -0.047 0.000 0.943 141 D HN 0.500 nan 8.370 nan 0.000 0.488 142 D N -0.966 119.370 120.400 -0.108 0.000 2.481 142 D HA -0.076 4.564 4.640 0.000 0.000 0.283 142 D C 1.604 177.817 176.300 -0.146 0.000 1.192 142 D CA -0.029 53.927 54.000 -0.073 0.000 1.100 142 D CB -0.755 40.020 40.800 -0.042 0.000 1.166 142 D HN 0.169 nan 8.370 nan 0.000 0.584 143 H N -1.244 117.699 119.070 -0.212 0.000 2.539 143 H HA 0.331 4.887 4.556 0.000 0.000 0.269 143 H C 0.253 175.321 175.328 -0.434 0.000 0.980 143 H CA -0.283 55.599 56.048 -0.277 0.000 1.152 143 H CB -0.491 29.168 29.762 -0.172 0.000 1.407 143 H HN 0.133 nan 8.280 nan 0.000 0.564 144 L N 0.139 120.855 121.223 -0.845 0.000 2.376 144 L HA 0.417 4.757 4.340 0.000 0.000 0.267 144 L C -0.457 175.903 176.870 -0.850 0.000 1.035 144 L CA -1.062 53.315 54.840 -0.771 0.000 0.800 144 L CB 0.950 42.645 42.059 -0.607 0.000 1.290 144 L HN -0.106 nan 8.230 nan 0.000 0.462 145 F N -0.593 118.999 119.950 -0.596 0.000 2.594 145 F HA 0.691 5.218 4.527 0.000 0.000 0.335 145 F C 0.090 175.486 175.800 -0.673 0.000 1.058 145 F CA -0.754 56.883 58.000 -0.605 0.000 0.981 145 F CB 1.563 40.161 39.000 -0.670 0.000 1.289 145 F HN 0.360 nan 8.300 nan 0.000 0.490 146 R N 0.771 121.224 120.500 -0.079 0.000 2.855 146 R HA 0.832 5.172 4.340 0.000 0.000 0.266 146 R C -1.830 174.547 176.300 0.129 0.000 1.034 146 R CA -1.165 54.925 56.100 -0.017 0.000 0.944 146 R CB 2.724 33.033 30.300 0.014 0.000 1.219 146 R HN 0.689 nan 8.270 nan 0.000 0.474 147 K N 1.032 121.431 120.400 -0.001 0.000 2.578 147 K HA 0.391 4.711 4.320 0.000 0.000 0.269 147 K C -1.963 174.557 176.600 -0.133 0.000 0.941 147 K CA -0.641 55.653 56.287 0.012 0.000 0.847 147 K CB 1.937 34.457 32.500 0.033 0.000 1.397 147 K HN 0.467 nan 8.250 nan 0.000 0.422 148 F N 2.277 122.235 119.950 0.013 0.000 2.507 148 F HA 0.441 4.968 4.527 0.000 0.000 0.325 148 F C 0.192 175.734 175.800 -0.430 0.000 1.116 148 F CA -0.591 57.320 58.000 -0.149 0.000 0.930 148 F CB 1.625 40.472 39.000 -0.254 0.000 1.146 148 F HN 0.297 nan 8.300 nan 0.000 0.447 149 H N 2.506 121.427 119.070 -0.250 0.000 2.572 149 H HA 0.424 4.980 4.556 -0.000 0.000 0.359 149 H C -1.416 173.920 175.328 0.013 0.000 1.134 149 H CA -0.694 55.300 56.048 -0.090 0.000 1.187 149 H CB 2.323 32.032 29.762 -0.088 0.000 1.597 149 H HN 0.542 nan 8.280 nan 0.000 0.524 150 Y N 1.314 121.943 120.300 0.549 0.000 2.499 150 Y HA 0.365 4.915 4.550 0.000 0.000 0.347 150 Y C -0.673 175.165 175.900 -0.103 0.000 0.987 150 Y CA -1.018 57.248 58.100 0.277 0.000 1.044 150 Y CB 2.018 40.537 38.460 0.098 0.000 1.245 150 Y HN 0.343 nan 8.280 nan 0.000 0.461 151 L N 1.864 122.844 121.223 -0.405 0.000 2.482 151 L HA 0.572 4.912 4.340 0.000 0.000 0.269 151 L C -0.728 175.914 176.870 -0.381 0.000 0.967 151 L CA -0.238 54.147 54.840 -0.758 0.000 0.851 151 L CB 1.805 42.780 42.059 -1.807 0.000 1.242 151 L HN 0.643 nan 8.230 nan 0.000 0.404 152 T N 5.839 120.281 114.554 -0.187 0.000 2.884 152 T HA 0.574 4.924 4.350 0.000 0.000 0.298 152 T C -0.578 174.130 174.700 0.014 0.000 0.998 152 T CA 0.462 62.518 62.100 -0.073 0.000 1.124 152 T CB 0.031 68.853 68.868 -0.077 0.000 0.931 152 T HN 0.470 nan 8.240 nan 0.000 0.531 153 F N 1.987 121.786 119.950 -0.250 0.000 2.686 153 F HA 0.754 5.281 4.527 0.000 0.000 0.311 153 F C -2.145 173.575 175.800 -0.135 0.000 1.128 153 F CA -2.080 55.801 58.000 -0.199 0.000 0.946 153 F CB 0.848 39.635 39.000 -0.355 0.000 1.336 153 F HN 0.300 nan 8.300 nan 0.000 0.457 154 L N 3.898 124.999 121.223 -0.203 0.000 2.276 154 L HA 0.656 4.996 4.340 0.000 0.000 0.286 154 L C -2.576 174.168 176.870 -0.210 0.000 1.024 154 L CA -2.539 52.124 54.840 -0.294 0.000 0.826 154 L CB 0.896 42.885 42.059 -0.117 0.000 1.211 154 L HN 0.415 nan 8.230 nan 0.000 0.422 155 P HA 0.066 nan 4.420 nan 0.000 0.258 155 P C -1.056 176.141 177.300 -0.172 0.000 1.187 155 P CA 0.383 63.361 63.100 -0.203 0.000 0.767 155 P CB 0.466 31.933 31.700 -0.389 0.000 0.770 156 S N 1.789 117.496 115.700 0.012 0.000 2.571 156 S HA 0.336 4.806 4.470 0.000 0.000 0.284 156 S C 1.189 175.873 174.600 0.139 0.000 1.128 156 S CA -0.283 57.929 58.200 0.021 0.000 0.970 156 S CB 0.726 63.989 63.200 0.105 0.000 1.039 156 S HN 0.462 nan 8.310 nan 0.000 0.485 157 T N 0.774 115.422 114.554 0.157 0.000 3.051 157 T HA -0.019 4.331 4.350 0.000 0.000 0.269 157 T C 0.605 175.464 174.700 0.265 0.000 1.127 157 T CA 1.178 63.492 62.100 0.356 0.000 1.107 157 T CB -0.270 68.790 68.868 0.322 0.000 0.898 157 T HN 0.594 nan 8.240 nan 0.000 0.517 158 D N 1.013 121.536 120.400 0.205 0.000 2.355 158 D HA 0.097 4.737 4.640 0.000 0.000 0.206 158 D C 0.160 176.599 176.300 0.232 0.000 1.010 158 D CA 0.207 54.320 54.000 0.189 0.000 0.875 158 D CB 0.034 40.913 40.800 0.132 0.000 0.966 158 D HN 0.445 nan 8.370 nan 0.000 0.512 159 D N 0.570 121.103 120.400 0.223 0.000 2.313 159 D HA 0.263 4.903 4.640 0.000 0.000 0.247 159 D C 0.008 176.470 176.300 0.270 0.000 1.094 159 D CA -0.083 53.996 54.000 0.130 0.000 0.925 159 D CB 1.014 41.860 40.800 0.076 0.000 1.188 159 D HN 0.008 nan 8.370 nan 0.000 0.430 160 F N -0.346 119.585 119.950 -0.032 0.000 2.569 160 F HA 0.573 5.100 4.527 -0.000 0.000 0.312 160 F C -1.548 174.189 175.800 -0.106 0.000 1.109 160 F CA -1.153 56.887 58.000 0.066 0.000 0.919 160 F CB 0.713 39.821 39.000 0.180 0.000 1.211 160 F HN 0.097 nan 8.300 nan 0.000 0.446 161 Y N 0.508 120.895 120.300 0.146 0.000 2.621 161 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 161 Y C -0.541 175.491 175.900 0.219 0.000 1.074 161 Y CA -1.057 57.111 58.100 0.112 0.000 1.149 161 Y CB 1.665 40.162 38.460 0.062 0.000 1.302 161 Y HN 0.585 nan 8.280 nan 0.000 0.501 162 D N -0.020 120.628 120.400 0.413 0.000 2.859 162 D HA 0.229 4.869 4.640 0.000 0.000 0.223 162 D C -1.698 174.709 176.300 0.178 0.000 1.218 162 D CA -0.281 53.905 54.000 0.309 0.000 0.850 162 D CB 2.730 43.698 40.800 0.281 0.000 1.656 162 D HN 0.557 nan 8.370 nan 0.000 0.484 163 c N 2.424 121.006 118.600 -0.030 0.000 2.293 163 c HA 0.399 4.969 4.570 0.000 0.000 0.323 163 c C -0.056 173.870 174.090 -0.274 0.000 1.240 163 c CA -0.397 55.696 56.329 -0.394 0.000 1.497 163 c CB -0.134 41.991 42.510 -0.640 0.000 2.171 163 c HN 0.553 nan 8.230 nan 0.000 0.465 164 E N 4.265 124.305 120.200 -0.267 0.000 2.134 164 E HA 0.600 4.950 4.350 0.000 0.000 0.278 164 E C -1.204 175.224 176.600 -0.287 0.000 0.959 164 E CA -0.314 55.962 56.400 -0.207 0.000 0.783 164 E CB 1.358 30.981 29.700 -0.129 0.000 1.095 164 E HN 0.631 nan 8.360 nan 0.000 0.399 165 V N 4.256 124.007 119.914 -0.272 0.000 2.495 165 V HA 0.281 4.401 4.120 0.000 0.000 0.298 165 V C -0.492 175.452 176.094 -0.249 0.000 1.031 165 V CA -0.802 61.310 62.300 -0.313 0.000 0.871 165 V CB 1.823 33.431 31.823 -0.359 0.000 0.988 165 V HN 0.691 nan 8.190 nan 0.000 0.432 166 D N 2.185 122.434 120.400 -0.252 0.000 2.350 166 D HA 0.619 5.259 4.640 0.000 0.000 0.245 166 D C -1.119 175.040 176.300 -0.234 0.000 1.036 166 D CA -0.181 53.677 54.000 -0.237 0.000 0.848 166 D CB 1.728 42.372 40.800 -0.260 0.000 1.307 166 D HN 0.761 nan 8.370 nan 0.000 0.469 167 H N 1.206 120.063 119.070 -0.355 0.000 3.079 167 H HA 0.230 4.786 4.556 -0.000 0.000 0.356 167 H C -0.231 174.937 175.328 -0.268 0.000 1.221 167 H CA -0.790 55.051 56.048 -0.345 0.000 1.185 167 H CB 0.623 30.232 29.762 -0.255 0.000 1.882 167 H HN 0.451 nan 8.280 nan 0.000 0.543 168 W N 2.202 123.180 121.300 -0.536 0.000 2.480 168 W HA 0.023 4.683 4.660 0.000 0.000 0.257 168 W C 1.914 178.370 176.519 -0.105 0.000 1.235 168 W CA 0.862 58.030 57.345 -0.295 0.000 1.218 168 W CB 0.218 29.482 29.460 -0.328 0.000 1.131 168 W HN 0.750 nan 8.180 nan 0.000 0.606 169 G N -0.292 108.677 108.800 0.282 0.000 2.838 169 G HA2 0.157 4.117 3.960 0.000 0.000 0.210 169 G HA3 0.157 4.117 3.960 0.000 0.000 0.210 169 G C 0.309 175.303 174.900 0.157 0.000 1.153 169 G CA -0.226 45.053 45.100 0.299 0.000 0.778 169 G HN 0.015 nan 8.290 nan 0.000 0.539 170 L N 0.180 121.465 121.223 0.104 0.000 2.343 170 L HA 0.371 4.711 4.340 0.000 0.000 0.275 170 L C 1.159 178.035 176.870 0.009 0.000 1.056 170 L CA -0.624 54.232 54.840 0.026 0.000 0.804 170 L CB 1.919 43.965 42.059 -0.022 0.000 1.203 170 L HN 0.080 nan 8.230 nan 0.000 0.440 171 E N 0.670 120.871 120.200 0.002 0.000 2.072 171 E HA -0.076 4.274 4.350 0.000 0.000 0.191 171 E C 0.209 176.797 176.600 -0.020 0.000 0.985 171 E CA 1.056 57.456 56.400 -0.000 0.000 0.801 171 E CB 0.380 30.079 29.700 -0.001 0.000 0.750 171 E HN 0.509 nan 8.360 nan 0.000 0.452 172 E N -0.140 120.039 120.200 -0.035 0.000 2.408 172 E HA 0.269 4.619 4.350 0.000 0.000 0.275 172 E C -2.726 173.832 176.600 -0.070 0.000 0.935 172 E CA -2.582 53.788 56.400 -0.051 0.000 0.775 172 E CB 2.012 31.689 29.700 -0.039 0.000 1.277 172 E HN -0.232 nan 8.360 nan 0.000 0.455 173 P HA -0.026 nan 4.420 nan 0.000 0.264 173 P C -0.982 176.263 177.300 -0.092 0.000 1.183 173 P CA -0.074 62.962 63.100 -0.107 0.000 0.763 173 P CB 0.266 31.901 31.700 -0.108 0.000 0.807 174 L N 4.018 125.174 121.223 -0.112 0.000 2.312 174 L HA 0.465 4.805 4.340 0.000 0.000 0.281 174 L C 0.084 176.895 176.870 -0.098 0.000 1.070 174 L CA -0.211 54.570 54.840 -0.098 0.000 0.805 174 L CB 0.562 42.551 42.059 -0.118 0.000 1.174 174 L HN 0.275 nan 8.230 nan 0.000 0.434 175 R N 4.073 124.539 120.500 -0.057 0.000 2.473 175 R HA 0.422 4.762 4.340 0.000 0.000 0.303 175 R C -1.266 175.046 176.300 0.021 0.000 1.002 175 R CA -0.716 55.367 56.100 -0.028 0.000 0.884 175 R CB 0.799 31.101 30.300 0.003 0.000 1.173 175 R HN 0.435 nan 8.270 nan 0.000 0.464 176 K N 3.241 123.653 120.400 0.020 0.000 2.253 176 K HA 0.167 4.487 4.320 0.000 0.000 0.277 176 K C -0.492 176.229 176.600 0.200 0.000 1.053 176 K CA -0.736 55.603 56.287 0.087 0.000 0.892 176 K CB 1.130 33.655 32.500 0.041 0.000 1.102 176 K HN 0.555 nan 8.250 nan 0.000 0.469 177 H N 1.016 120.171 119.070 0.142 0.000 2.547 177 H HA 0.414 4.970 4.556 -0.000 0.000 0.362 177 H C -1.180 174.346 175.328 0.329 0.000 1.181 177 H CA 0.216 56.397 56.048 0.221 0.000 1.376 177 H CB 0.742 30.590 29.762 0.144 0.000 1.488 177 H HN 0.658 nan 8.280 nan 0.000 0.583 178 W N 3.375 124.432 121.300 -0.406 0.000 3.479 178 W HA 0.326 4.986 4.660 -0.000 0.000 0.304 178 W C -1.796 174.583 176.519 -0.233 0.000 1.243 178 W CA -0.474 56.753 57.345 -0.198 0.000 1.202 178 W CB 1.146 30.583 29.460 -0.039 0.000 1.346 178 W HN 0.795 nan 8.180 nan 0.000 0.539 179 E N 4.412 124.261 120.200 -0.586 0.000 2.380 179 E HA 0.307 4.657 4.350 0.000 0.000 0.281 179 E C -1.588 174.608 176.600 -0.675 0.000 0.999 179 E CA -1.112 55.130 56.400 -0.264 0.000 0.800 179 E CB 1.643 31.357 29.700 0.023 0.000 1.228 179 E HN 0.242 nan 8.360 nan 0.000 0.436 180 F N 1.708 121.464 119.950 -0.323 0.000 2.629 180 F HA 0.173 4.700 4.527 -0.000 0.000 0.369 180 F C 0.071 175.765 175.800 -0.178 0.000 1.125 180 F CA 0.548 58.426 58.000 -0.205 0.000 1.330 180 F CB 0.838 39.914 39.000 0.128 0.000 1.071 180 F HN 0.632 nan 8.300 nan 0.000 0.595 181 E N 4.801 124.345 120.200 -1.094 0.000 2.437 181 E HA 0.153 4.503 4.350 0.000 0.000 0.238 181 E C -0.604 175.323 176.600 -1.122 0.000 0.969 181 E CA -0.680 55.219 56.400 -0.834 0.000 0.759 181 E CB 0.262 29.678 29.700 -0.473 0.000 1.283 181 E HN 0.545 nan 8.360 nan 0.000 0.416 182 E N 0.000 119.572 120.200 -1.047 0.000 2.725 182 E HA 0.000 4.350 4.350 0.000 0.000 0.291 182 E CA 0.000 56.091 56.400 -0.515 0.000 0.976 182 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440