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_A 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 0.000 176.119 176.117 0.004 0.000 1.063 1 I CA 0.000 61.304 61.300 0.007 0.000 1.566 1 I CB 0.000 38.008 38.000 0.012 0.000 1.214 2 K N 1.315 121.713 120.400 -0.003 0.000 2.550 2 K HA 0.347 4.666 4.320 -0.000 0.000 0.252 2 K C -1.760 174.820 176.600 -0.033 0.000 0.943 2 K CA -0.468 55.810 56.287 -0.015 0.000 0.806 2 K CB 1.989 34.472 32.500 -0.028 0.000 1.289 2 K HN 0.360 nan 8.250 nan 0.000 0.435 3 E N 3.375 123.560 120.200 -0.025 0.000 2.070 3 E HA 0.151 4.501 4.350 -0.000 0.000 0.261 3 E C -1.132 175.319 176.600 -0.248 0.000 0.926 3 E CA -0.312 56.052 56.400 -0.061 0.000 0.760 3 E CB 1.425 31.220 29.700 0.159 0.000 1.133 3 E HN 0.496 nan 8.360 nan 0.000 0.420 4 E N 2.931 122.852 120.200 -0.466 0.000 2.167 4 E HA 0.272 4.622 4.350 -0.000 0.000 0.284 4 E C -0.275 175.869 176.600 -0.760 0.000 1.016 4 E CA -0.214 55.933 56.400 -0.421 0.000 0.817 4 E CB 0.935 30.483 29.700 -0.253 0.000 1.080 4 E HN 0.363 nan 8.360 nan 0.000 0.397 5 H N 0.778 119.781 119.070 -0.111 0.000 2.990 5 H HA 0.443 4.999 4.556 -0.000 0.000 0.343 5 H C -0.808 174.391 175.328 -0.215 0.000 1.270 5 H CA -0.779 55.127 56.048 -0.236 0.000 1.118 5 H CB 2.294 31.889 29.762 -0.278 0.000 1.861 5 H HN 0.333 nan 8.280 nan 0.000 0.544 6 T N 1.892 116.342 114.554 -0.172 0.000 2.921 6 T HA 0.508 4.857 4.350 -0.000 0.000 0.297 6 T C -0.037 174.561 174.700 -0.171 0.000 1.013 6 T CA -0.518 61.500 62.100 -0.137 0.000 0.990 6 T CB 1.329 70.122 68.868 -0.125 0.000 1.023 6 T HN 0.292 nan 8.240 nan 0.000 0.447 7 I N 3.371 123.892 120.570 -0.082 0.000 2.509 7 I HA 0.571 4.740 4.170 -0.000 0.000 0.293 7 I C -0.842 175.176 176.117 -0.165 0.000 1.020 7 I CA -0.919 60.353 61.300 -0.046 0.000 1.088 7 I CB 1.716 39.766 38.000 0.083 0.000 1.267 7 I HN 0.469 nan 8.210 nan 0.000 0.430 8 I N 5.490 125.903 120.570 -0.261 0.000 2.533 8 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 8 I C -0.570 175.162 176.117 -0.640 0.000 1.056 8 I CA -0.593 60.498 61.300 -0.349 0.000 1.057 8 I CB 2.134 40.005 38.000 -0.214 0.000 1.240 8 I HN 0.530 nan 8.210 nan 0.000 0.423 9 Q N 5.523 124.902 119.800 -0.702 0.000 2.368 9 Q HA 0.699 5.038 4.340 -0.000 0.000 0.256 9 Q C -1.185 174.518 176.000 -0.494 0.000 0.980 9 Q CA -0.582 54.697 55.803 -0.872 0.000 0.887 9 Q CB 1.554 29.862 28.738 -0.717 0.000 1.221 9 Q HN 0.786 nan 8.270 nan 0.000 0.458 10 A N 4.752 127.303 122.820 -0.449 0.000 2.318 10 A HA 0.628 4.948 4.320 -0.000 0.000 0.324 10 A C -1.096 176.360 177.584 -0.213 0.000 1.170 10 A CA -0.589 51.320 52.037 -0.212 0.000 0.810 10 A CB 0.901 19.860 19.000 -0.068 0.000 1.198 10 A HN 0.872 nan 8.150 nan 0.000 0.484 11 E N 0.986 121.161 120.200 -0.042 0.000 2.390 11 E HA 0.785 5.134 4.350 -0.000 0.000 0.277 11 E C -1.271 175.476 176.600 0.245 0.000 0.939 11 E CA -0.714 55.700 56.400 0.025 0.000 0.769 11 E CB 1.919 31.655 29.700 0.062 0.000 1.251 11 E HN 0.972 nan 8.360 nan 0.000 0.450 12 F N -0.496 119.551 119.950 0.161 0.000 2.713 12 F HA 0.698 5.225 4.527 -0.000 0.000 0.311 12 F C -2.289 173.632 175.800 0.201 0.000 1.141 12 F CA -1.271 56.823 58.000 0.157 0.000 0.939 12 F CB 1.266 40.337 39.000 0.118 0.000 1.325 12 F HN 0.536 nan 8.300 nan 0.000 0.453 13 Y N 2.468 123.032 120.300 0.440 0.000 2.421 13 Y HA 0.751 5.301 4.550 -0.000 0.000 0.339 13 Y C -2.085 173.973 175.900 0.264 0.000 0.996 13 Y CA -1.419 56.857 58.100 0.293 0.000 1.046 13 Y CB 1.961 40.515 38.460 0.157 0.000 1.226 13 Y HN 0.959 nan 8.280 nan 0.000 0.445 14 L N 6.506 127.488 121.223 -0.403 0.000 2.365 14 L HA 0.743 5.082 4.340 -0.000 0.000 0.273 14 L C -2.008 174.616 176.870 -0.410 0.000 1.000 14 L CA -0.471 54.188 54.840 -0.302 0.000 0.819 14 L CB 1.584 43.515 42.059 -0.214 0.000 1.284 14 L HN 0.735 nan 8.230 nan 0.000 0.418 15 L N 5.458 126.562 121.223 -0.199 0.000 2.323 15 L HA 0.636 4.976 4.340 -0.000 0.000 0.265 15 L C -1.533 175.268 176.870 -0.115 0.000 1.012 15 L CA -1.445 53.321 54.840 -0.123 0.000 0.820 15 L CB 2.548 44.597 42.059 -0.017 0.000 1.334 15 L HN 0.562 nan 8.230 nan 0.000 0.427 16 P HA 0.055 nan 4.420 nan 0.000 0.249 16 P C 0.043 177.307 177.300 -0.060 0.000 1.229 16 P CA 0.204 63.262 63.100 -0.070 0.000 0.788 16 P CB 0.229 31.884 31.700 -0.075 0.000 1.072 17 D N 1.315 121.666 120.400 -0.081 0.000 2.263 17 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 17 D C 0.361 176.625 176.300 -0.061 0.000 0.971 17 D CA 0.600 54.572 54.000 -0.047 0.000 0.867 17 D CB -0.425 40.355 40.800 -0.033 0.000 0.929 17 D HN 0.123 nan 8.370 nan 0.000 0.492 18 K N 0.242 120.553 120.400 -0.149 0.000 3.244 18 K HA -0.178 4.142 4.320 -0.000 0.000 0.270 18 K C -0.809 175.706 176.600 -0.141 0.000 1.016 18 K CA 0.322 56.526 56.287 -0.137 0.000 0.754 18 K CB -0.824 31.730 32.500 0.089 0.000 1.326 18 K HN 0.132 nan 8.250 nan 0.000 0.465 19 R N 0.129 120.438 120.500 -0.319 0.000 2.599 19 R HA 0.554 4.894 4.340 -0.000 0.000 0.295 19 R C 0.424 176.666 176.300 -0.097 0.000 0.963 19 R CA -0.462 55.582 56.100 -0.094 0.000 0.883 19 R CB 2.019 32.326 30.300 0.011 0.000 1.171 19 R HN 0.306 nan 8.270 nan 0.000 0.450 20 G N 0.126 108.955 108.800 0.050 0.000 2.600 20 G HA2 0.616 4.576 3.960 -0.000 0.000 0.303 20 G HA3 0.616 4.576 3.960 -0.000 0.000 0.303 20 G C -1.265 173.472 174.900 -0.272 0.000 1.253 20 G CA -0.294 44.822 45.100 0.027 0.000 0.974 20 G HN 0.447 nan 8.290 nan 0.000 0.483 21 E N -1.111 118.782 120.200 -0.512 0.000 2.375 21 E HA 0.508 4.858 4.350 -0.000 0.000 0.280 21 E C -2.349 174.163 176.600 -0.146 0.000 0.972 21 E CA -0.734 55.390 56.400 -0.460 0.000 0.782 21 E CB 2.465 31.587 29.700 -0.963 0.000 1.229 21 E HN 0.314 nan 8.360 nan 0.000 0.439 22 F N 5.205 125.093 119.950 -0.105 0.000 2.617 22 F HA 0.517 5.043 4.527 -0.000 0.000 0.325 22 F C -1.498 174.295 175.800 -0.012 0.000 1.179 22 F CA -0.437 57.557 58.000 -0.010 0.000 0.965 22 F CB 1.238 40.285 39.000 0.079 0.000 1.232 22 F HN 0.545 nan 8.300 nan 0.000 0.461 23 M N 4.367 123.822 119.600 -0.243 0.000 2.618 23 M HA 0.714 5.194 4.480 -0.000 0.000 0.281 23 M C -2.326 173.740 176.300 -0.391 0.000 1.267 23 M CA -0.618 54.536 55.300 -0.244 0.000 0.845 23 M CB 2.037 34.594 32.600 -0.072 0.000 1.732 23 M HN 0.280 nan 8.290 nan 0.000 0.461 24 F N 0.887 120.359 119.950 -0.797 0.000 2.520 24 F HA 0.669 5.195 4.527 -0.000 0.000 0.322 24 F C -0.781 174.853 175.800 -0.276 0.000 1.103 24 F CA -0.497 57.149 58.000 -0.591 0.000 0.926 24 F CB 1.599 40.142 39.000 -0.762 0.000 1.154 24 F HN 0.747 nan 8.300 nan 0.000 0.453 25 D N 3.457 123.808 120.400 -0.081 0.000 2.498 25 D HA 0.239 4.879 4.640 -0.000 0.000 0.247 25 D C -1.778 174.590 176.300 0.114 0.000 1.070 25 D CA -0.246 53.773 54.000 0.031 0.000 0.842 25 D CB 1.702 42.486 40.800 -0.027 0.000 1.361 25 D HN 0.356 nan 8.370 nan 0.000 0.484 26 F N 3.386 123.349 119.950 0.022 0.000 2.445 26 F HA 0.226 4.753 4.527 -0.000 0.000 0.348 26 F C -0.053 175.769 175.800 0.036 0.000 1.125 26 F CA -0.604 57.407 58.000 0.019 0.000 0.983 26 F CB 0.712 39.714 39.000 0.003 0.000 1.198 26 F HN 0.255 nan 8.300 nan 0.000 0.436 27 D N 4.518 124.690 120.400 -0.379 0.000 2.792 27 D HA -0.203 4.437 4.640 -0.000 0.000 0.231 27 D C 1.202 177.479 176.300 -0.038 0.000 1.160 27 D CA 1.869 55.722 54.000 -0.244 0.000 0.697 27 D CB -1.155 39.462 40.800 -0.305 0.000 1.070 27 D HN 1.219 nan 8.370 nan 0.000 0.426 28 G N -1.121 107.682 108.800 0.006 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 -0.217 174.753 174.900 0.118 0.000 0.987 28 G CA 0.214 45.350 45.100 0.060 0.000 0.635 28 G HN 0.430 nan 8.290 nan 0.000 0.520 29 D N 0.482 120.970 120.400 0.148 0.000 2.252 29 D HA 0.442 5.082 4.640 -0.000 0.000 0.245 29 D C -0.035 176.387 176.300 0.204 0.000 1.009 29 D CA -0.456 53.650 54.000 0.176 0.000 0.870 29 D CB 1.641 42.557 40.800 0.193 0.000 1.251 29 D HN 0.383 nan 8.370 nan 0.000 0.460 30 E N 1.887 122.206 120.200 0.198 0.000 2.324 30 E HA 0.087 4.437 4.350 -0.000 0.000 0.271 30 E C 0.645 177.418 176.600 0.289 0.000 1.028 30 E CA -0.215 56.306 56.400 0.201 0.000 0.890 30 E CB 0.675 30.492 29.700 0.195 0.000 1.004 30 E HN 0.410 nan 8.360 nan 0.000 0.431 31 I N 4.769 125.492 120.570 0.255 0.000 2.429 31 I HA 0.058 4.227 4.170 -0.000 0.000 0.247 31 I C 0.511 176.947 176.117 0.532 0.000 1.099 31 I CA 0.528 62.062 61.300 0.391 0.000 1.422 31 I CB -0.028 38.171 38.000 0.332 0.000 1.112 31 I HN 0.477 nan 8.210 nan 0.000 0.430 32 F N -0.154 119.881 119.950 0.142 0.000 2.807 32 F HA 0.495 5.021 4.527 -0.001 0.000 0.316 32 F C -0.987 174.815 175.800 0.004 0.000 1.162 32 F CA -1.221 56.732 58.000 -0.078 0.000 0.910 32 F CB 0.849 39.472 39.000 -0.628 0.000 1.314 32 F HN -0.013 nan 8.300 nan 0.000 0.454 33 H N -0.525 118.580 119.070 0.059 0.000 2.985 33 H HA 0.818 5.374 4.556 -0.000 0.000 0.360 33 H C -2.123 173.331 175.328 0.209 0.000 1.221 33 H CA -1.194 54.885 56.048 0.052 0.000 1.121 33 H CB 1.572 31.359 29.762 0.041 0.000 1.854 33 H HN 0.704 nan 8.280 nan 0.000 0.551 34 V N 1.623 121.737 119.914 0.334 0.000 2.435 34 V HA 0.055 4.175 4.120 -0.000 0.000 0.290 34 V C 0.187 176.423 176.094 0.236 0.000 1.030 34 V CA -0.631 61.791 62.300 0.204 0.000 0.881 34 V CB 1.405 33.347 31.823 0.199 0.000 0.983 34 V HN 0.784 nan 8.190 nan 0.000 0.445 35 D N 4.633 125.116 120.400 0.138 0.000 2.359 35 D HA 0.086 4.726 4.640 -0.000 0.000 0.250 35 D C 1.166 177.531 176.300 0.109 0.000 1.264 35 D CA -0.267 53.825 54.000 0.154 0.000 0.911 35 D CB 0.866 41.727 40.800 0.101 0.000 1.056 35 D HN 0.297 nan 8.370 nan 0.000 0.499 36 I N 3.224 123.865 120.570 0.118 0.000 2.208 36 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 36 I C 1.909 178.068 176.117 0.070 0.000 1.097 36 I CA 1.099 62.453 61.300 0.089 0.000 1.363 36 I CB -0.712 37.348 38.000 0.101 0.000 1.051 36 I HN 0.470 nan 8.210 nan 0.000 0.413 37 E N 0.954 121.199 120.200 0.076 0.000 2.347 37 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 37 E C 1.673 178.301 176.600 0.048 0.000 1.008 37 E CA 0.675 57.113 56.400 0.062 0.000 0.852 37 E CB -0.069 29.672 29.700 0.068 0.000 0.783 37 E HN 0.579 nan 8.360 nan 0.000 0.505 38 K N -0.020 120.409 120.400 0.048 0.000 2.373 38 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 38 K C 0.341 176.953 176.600 0.020 0.000 1.054 38 K CA 0.124 56.431 56.287 0.034 0.000 1.065 38 K CB 0.788 33.310 32.500 0.038 0.000 0.886 38 K HN -0.120 nan 8.250 nan 0.000 0.546 39 S N 2.360 118.072 115.700 0.021 0.000 3.628 39 S HA -0.181 4.289 4.470 -0.000 0.000 0.373 39 S C -0.693 173.903 174.600 -0.007 0.000 0.968 39 S CA 0.982 59.183 58.200 0.001 0.000 1.215 39 S CB -1.359 61.833 63.200 -0.014 0.000 0.912 39 S HN 0.558 nan 8.310 nan 0.000 0.495 40 E N 0.068 120.270 120.200 0.004 0.000 2.292 40 E HA 0.562 4.911 4.350 -0.000 0.000 0.272 40 E C -0.747 175.829 176.600 -0.040 0.000 0.881 40 E CA -1.075 55.317 56.400 -0.013 0.000 0.754 40 E CB 1.385 31.083 29.700 -0.003 0.000 1.201 40 E HN 0.141 nan 8.360 nan 0.000 0.425 41 T N 3.918 118.421 114.554 -0.084 0.000 2.752 41 T HA 0.233 4.583 4.350 -0.000 0.000 0.295 41 T C 0.064 174.555 174.700 -0.348 0.000 0.923 41 T CA -0.300 61.658 62.100 -0.237 0.000 1.112 41 T CB -0.034 68.609 68.868 -0.375 0.000 0.884 41 T HN 0.348 nan 8.240 nan 0.000 0.525 42 I N 3.898 124.222 120.570 -0.409 0.000 2.328 42 I HA 0.273 4.442 4.170 -0.000 0.000 0.287 42 I C -0.268 175.659 176.117 -0.316 0.000 1.012 42 I CA -1.269 59.817 61.300 -0.356 0.000 1.195 42 I CB 0.540 38.240 38.000 -0.501 0.000 1.350 42 I HN 0.683 nan 8.210 nan 0.000 0.464 43 W N 5.356 126.697 121.300 0.068 0.000 2.238 43 W HA 0.284 4.944 4.660 0.000 0.000 0.321 43 W C 1.730 178.330 176.519 0.136 0.000 1.293 43 W CA -0.491 56.966 57.345 0.187 0.000 1.204 43 W CB 0.498 30.065 29.460 0.178 0.000 1.167 43 W HN 0.482 nan 8.180 nan 0.000 0.553 44 R N 1.764 122.524 120.500 0.433 0.000 2.081 44 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 44 R C -0.032 176.271 176.300 0.005 0.000 1.131 44 R CA 1.491 57.730 56.100 0.233 0.000 0.960 44 R CB -0.405 30.077 30.300 0.304 0.000 0.856 44 R HN 0.527 nan 8.270 nan 0.000 0.436 45 L N 0.565 121.631 121.223 -0.262 0.000 2.362 45 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 45 L C 0.999 177.665 176.870 -0.340 0.000 0.998 45 L CA -0.567 53.969 54.840 -0.506 0.000 0.820 45 L CB 1.919 43.342 42.059 -1.060 0.000 1.270 45 L HN 0.205 nan 8.230 nan 0.000 0.415 46 E N 2.495 122.597 120.200 -0.163 0.000 2.114 46 E HA -0.281 4.068 4.350 -0.000 0.000 0.199 46 E C 1.536 178.069 176.600 -0.112 0.000 1.008 46 E CA 2.246 58.602 56.400 -0.074 0.000 0.810 46 E CB 0.227 29.893 29.700 -0.058 0.000 0.739 46 E HN 0.809 nan 8.360 nan 0.000 0.456 47 E N -0.369 119.746 120.200 -0.142 0.000 2.219 47 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 47 E C 1.739 178.423 176.600 0.140 0.000 0.998 47 E CA 1.065 57.452 56.400 -0.022 0.000 0.818 47 E CB -0.483 29.222 29.700 0.008 0.000 0.741 47 E HN 0.294 nan 8.360 nan 0.000 0.477 48 F N 1.836 121.744 119.950 -0.069 0.000 2.216 48 F HA 0.033 4.560 4.527 -0.001 0.000 0.300 48 F C 2.712 178.087 175.800 -0.707 0.000 1.085 48 F CA 0.355 58.231 58.000 -0.208 0.000 1.326 48 F CB -1.188 37.756 39.000 -0.093 0.000 1.027 48 F HN 0.131 nan 8.300 nan 0.000 0.497 49 A N 0.855 123.221 122.820 -0.758 0.000 1.986 49 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 49 A C 2.173 179.422 177.584 -0.559 0.000 1.171 49 A CA 2.012 53.417 52.037 -1.053 0.000 0.640 49 A CB -0.889 17.777 19.000 -0.556 0.000 0.811 49 A HN 0.545 nan 8.150 nan 0.000 0.451 50 K N -2.085 118.079 120.400 -0.394 0.000 2.487 50 K HA 0.148 4.468 4.320 -0.000 0.000 0.192 50 K C 0.577 176.839 176.600 -0.564 0.000 1.027 50 K CA 0.699 56.717 56.287 -0.448 0.000 1.054 50 K CB -0.207 31.992 32.500 -0.502 0.000 0.824 50 K HN 0.389 nan 8.250 nan 0.000 0.510 51 F N 1.022 120.803 119.950 -0.281 0.000 2.704 51 F HA 0.396 4.922 4.527 -0.001 0.000 0.304 51 F C 0.801 176.473 175.800 -0.213 0.000 1.094 51 F CA -0.250 57.621 58.000 -0.215 0.000 1.275 51 F CB 1.032 39.914 39.000 -0.198 0.000 1.073 51 F HN 0.147 nan 8.300 nan 0.000 0.586 52 A N -0.570 122.159 122.820 -0.152 0.000 2.511 52 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 52 A C -0.946 176.634 177.584 -0.005 0.000 1.098 52 A CA -0.151 51.849 52.037 -0.061 0.000 0.643 52 A CB 0.669 19.681 19.000 0.021 0.000 1.302 52 A HN 0.053 nan 8.150 nan 0.000 0.446 53 S N -0.805 114.995 115.700 0.167 0.000 2.607 53 S HA 0.857 5.327 4.470 -0.000 0.000 0.273 53 S C -1.301 173.413 174.600 0.192 0.000 1.148 53 S CA -0.535 57.821 58.200 0.260 0.000 0.833 53 S CB 1.656 64.916 63.200 0.100 0.000 1.130 53 S HN 2.035 nan 8.310 nan 0.000 0.470 54 F N 1.099 120.978 119.950 -0.118 0.000 2.588 54 F HA 0.499 5.026 4.527 -0.000 0.000 0.318 54 F C -0.602 175.074 175.800 -0.208 0.000 1.155 54 F CA -0.586 57.248 58.000 -0.277 0.000 0.967 54 F CB 1.838 40.412 39.000 -0.711 0.000 1.236 54 F HN 0.915 nan 8.300 nan 0.000 0.455 55 E N 5.146 124.819 120.200 -0.878 0.000 2.104 55 E HA 0.392 4.742 4.350 -0.000 0.000 0.278 55 E C 0.731 176.847 176.600 -0.807 0.000 1.127 55 E CA 0.421 56.438 56.400 -0.638 0.000 0.897 55 E CB 1.276 30.698 29.700 -0.464 0.000 1.043 55 E HN 0.867 nan 8.360 nan 0.000 0.410 56 A N 5.190 127.788 122.820 -0.369 0.000 1.948 56 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 56 A C 1.914 179.377 177.584 -0.201 0.000 1.177 56 A CA 1.263 53.200 52.037 -0.166 0.000 0.636 56 A CB -0.314 18.649 19.000 -0.063 0.000 0.815 56 A HN 0.738 nan 8.150 nan 0.000 0.449 57 Q N -0.659 119.011 119.800 -0.217 0.000 2.197 57 Q HA -0.175 4.165 4.340 -0.000 0.000 0.207 57 Q C 2.142 178.029 176.000 -0.188 0.000 0.984 57 Q CA 1.526 57.230 55.803 -0.166 0.000 0.869 57 Q CB -0.913 27.741 28.738 -0.140 0.000 0.906 57 Q HN 0.710 nan 8.270 nan 0.000 0.426 58 G N 0.408 109.031 108.800 -0.295 0.000 2.432 58 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 58 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 58 G C 1.528 176.303 174.900 -0.209 0.000 1.135 58 G CA 1.007 45.973 45.100 -0.224 0.000 0.767 58 G HN 0.461 nan 8.290 nan 0.000 0.550 59 A N 0.636 123.240 122.820 -0.360 0.000 1.897 59 A HA 0.184 4.504 4.320 -0.000 0.000 0.215 59 A C 2.394 179.847 177.584 -0.219 0.000 1.181 59 A CA 0.972 52.589 52.037 -0.701 0.000 0.620 59 A CB -0.338 18.144 19.000 -0.863 0.000 0.821 59 A HN 0.324 nan 8.150 nan 0.000 0.443 60 L N -0.698 120.451 121.223 -0.123 0.000 2.083 60 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 60 L C 3.073 179.927 176.870 -0.026 0.000 1.083 60 L CA 1.116 55.931 54.840 -0.042 0.000 0.752 60 L CB -0.766 41.272 42.059 -0.036 0.000 0.899 60 L HN 0.455 nan 8.230 nan 0.000 0.433 61 A N 0.534 123.330 122.820 -0.040 0.000 1.877 61 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 61 A C 2.034 179.632 177.584 0.024 0.000 1.186 61 A CA 2.089 54.118 52.037 -0.013 0.000 0.620 61 A CB -0.609 18.381 19.000 -0.018 0.000 0.822 61 A HN 0.394 nan 8.150 nan 0.000 0.443 62 N N 0.176 118.912 118.700 0.059 0.000 2.084 62 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 62 N C 1.492 177.079 175.510 0.129 0.000 1.030 62 N CA 1.516 54.651 53.050 0.142 0.000 0.849 62 N CB -0.328 38.339 38.487 0.299 0.000 1.012 62 N HN 0.371 nan 8.380 nan 0.000 0.423 63 I N 0.935 121.578 120.570 0.121 0.000 2.264 63 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 63 I C 2.131 178.238 176.117 -0.016 0.000 1.111 63 I CA 0.871 62.232 61.300 0.101 0.000 1.382 63 I CB -1.600 36.467 38.000 0.112 0.000 1.060 63 I HN 0.073 nan 8.210 nan 0.000 0.418 64 A N 0.423 123.224 122.820 -0.032 0.000 1.933 64 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 64 A C 2.547 180.087 177.584 -0.074 0.000 1.175 64 A CA 1.609 53.595 52.037 -0.085 0.000 0.628 64 A CB -0.813 18.158 19.000 -0.050 0.000 0.814 64 A HN 0.258 nan 8.150 nan 0.000 0.444 65 V N 0.555 120.461 119.914 -0.014 0.000 2.358 65 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 65 V C 2.068 178.168 176.094 0.010 0.000 1.047 65 V CA 2.105 64.409 62.300 0.006 0.000 1.035 65 V CB -0.733 31.115 31.823 0.041 0.000 0.658 65 V HN 0.500 nan 8.190 nan 0.000 0.452 66 D N 0.014 120.436 120.400 0.037 0.000 2.144 66 D HA -0.191 4.448 4.640 -0.000 0.000 0.199 66 D C 2.130 178.445 176.300 0.025 0.000 0.984 66 D CA 1.335 55.384 54.000 0.081 0.000 0.834 66 D CB -0.107 40.797 40.800 0.174 0.000 0.955 66 D HN 0.439 nan 8.370 nan 0.000 0.465 67 K N 0.835 121.123 120.400 -0.186 0.000 2.026 67 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 67 K C 2.047 178.552 176.600 -0.159 0.000 1.048 67 K CA 1.246 57.258 56.287 -0.458 0.000 0.929 67 K CB 0.007 31.994 32.500 -0.855 0.000 0.713 67 K HN -0.003 nan 8.250 nan 0.000 0.439 68 A N 1.518 124.276 122.820 -0.104 0.000 1.898 68 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 68 A C 1.789 179.372 177.584 -0.002 0.000 1.181 68 A CA 1.692 53.704 52.037 -0.042 0.000 0.620 68 A CB -0.635 18.346 19.000 -0.031 0.000 0.819 68 A HN 0.382 nan 8.150 nan 0.000 0.442 69 N N -0.164 118.544 118.700 0.015 0.000 2.166 69 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 69 N C 1.528 177.071 175.510 0.055 0.000 1.019 69 N CA 1.294 54.367 53.050 0.038 0.000 0.856 69 N CB -0.562 37.955 38.487 0.051 0.000 0.993 69 N HN 0.403 nan 8.380 nan 0.000 0.426 70 L N 1.731 123.003 121.223 0.082 0.000 2.042 70 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 70 L C 1.330 178.246 176.870 0.077 0.000 1.076 70 L CA 1.857 56.764 54.840 0.111 0.000 0.749 70 L CB -0.782 41.404 42.059 0.210 0.000 0.893 70 L HN 0.035 nan 8.230 nan 0.000 0.432 71 D N -0.875 119.561 120.400 0.061 0.000 2.117 71 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 71 D C 2.342 178.660 176.300 0.030 0.000 0.987 71 D CA 1.589 55.614 54.000 0.043 0.000 0.829 71 D CB -0.229 40.589 40.800 0.029 0.000 0.961 71 D HN 0.294 nan 8.370 nan 0.000 0.460 72 V N 1.265 121.195 119.914 0.028 0.000 2.343 72 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 72 V C 2.454 178.561 176.094 0.022 0.000 1.051 72 V CA 1.200 63.513 62.300 0.022 0.000 1.036 72 V CB -0.298 31.537 31.823 0.021 0.000 0.654 72 V HN 0.192 nan 8.190 nan 0.000 0.451 73 M N -0.402 119.215 119.600 0.029 0.000 2.132 73 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 73 M C 2.115 178.427 176.300 0.020 0.000 1.065 73 M CA 1.623 56.939 55.300 0.026 0.000 1.122 73 M CB -1.221 31.400 32.600 0.034 0.000 1.365 73 M HN 0.308 nan 8.290 nan 0.000 0.411 74 K N 0.010 120.425 120.400 0.024 0.000 2.097 74 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 74 K C 2.042 178.648 176.600 0.010 0.000 1.049 74 K CA 1.379 57.675 56.287 0.016 0.000 0.933 74 K CB -0.143 32.370 32.500 0.020 0.000 0.717 74 K HN 0.438 nan 8.250 nan 0.000 0.442 75 E N 1.201 121.408 120.200 0.012 0.000 2.046 75 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 75 E C 2.173 178.776 176.600 0.005 0.000 0.982 75 E CA 0.789 57.193 56.400 0.008 0.000 0.800 75 E CB 0.070 29.776 29.700 0.009 0.000 0.756 75 E HN 0.127 nan 8.360 nan 0.000 0.449 76 R N 0.394 120.899 120.500 0.007 0.000 2.159 76 R HA -0.099 4.240 4.340 -0.000 0.000 0.237 76 R C 1.900 178.201 176.300 0.001 0.000 1.131 76 R CA 1.736 57.839 56.100 0.005 0.000 0.982 76 R CB -0.117 30.187 30.300 0.007 0.000 0.868 76 R HN 0.191 nan 8.270 nan 0.000 0.453 77 S N -0.766 114.934 115.700 0.001 0.000 2.557 77 S HA 0.060 4.530 4.470 -0.000 0.000 0.223 77 S C 0.246 174.843 174.600 -0.005 0.000 0.969 77 S CA 0.102 58.300 58.200 -0.003 0.000 0.927 77 S CB 0.132 63.330 63.200 -0.004 0.000 0.806 77 S HN 0.513 nan 8.310 nan 0.000 0.489 78 N N 3.115 121.813 118.700 -0.004 0.000 2.740 78 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 78 N C -0.783 174.722 175.510 -0.008 0.000 1.062 78 N CA 0.904 53.951 53.050 -0.006 0.000 0.704 78 N CB -2.309 36.174 38.487 -0.007 0.000 0.968 78 N HN 0.560 nan 8.380 nan 0.000 0.547 79 N N -1.857 116.839 118.700 -0.007 0.000 2.716 79 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 79 N C -1.046 174.453 175.510 -0.018 0.000 1.033 79 N CA 1.606 54.649 53.050 -0.012 0.000 0.727 79 N CB -1.725 36.754 38.487 -0.014 0.000 0.950 79 N HN 0.481 nan 8.380 nan 0.000 0.541 80 T N 2.231 116.776 114.554 -0.016 0.000 2.794 80 T HA 0.323 4.673 4.350 -0.000 0.000 0.304 80 T C -1.098 173.589 174.700 -0.022 0.000 0.973 80 T CA -0.794 61.294 62.100 -0.019 0.000 0.972 80 T CB 1.684 70.542 68.868 -0.016 0.000 0.952 80 T HN 0.171 nan 8.240 nan 0.000 0.509 81 P HA 0.542 nan 4.420 nan 0.000 0.279 81 P C -0.776 176.508 177.300 -0.026 0.000 1.276 81 P CA -0.557 62.523 63.100 -0.033 0.000 0.801 81 P CB 1.145 32.815 31.700 -0.050 0.000 1.127 82 D N -1.339 119.048 120.400 -0.021 0.000 2.592 82 D HA 0.525 5.165 4.640 -0.000 0.000 0.259 82 D C -0.294 176.005 176.300 -0.002 0.000 1.144 82 D CA -0.462 53.532 54.000 -0.010 0.000 1.080 82 D CB 0.758 41.557 40.800 -0.001 0.000 1.225 82 D HN 0.467 nan 8.370 nan 0.000 0.619 83 A N 0.308 123.137 122.820 0.014 0.000 2.340 83 A HA 0.279 4.598 4.320 -0.000 0.000 0.268 83 A C 0.293 177.913 177.584 0.060 0.000 1.100 83 A CA -0.428 51.627 52.037 0.029 0.000 0.803 83 A CB 0.064 19.084 19.000 0.034 0.000 1.043 83 A HN 0.410 nan 8.150 nan 0.000 0.488 84 N N 0.329 119.077 118.700 0.079 0.000 2.530 84 N HA 0.294 5.034 4.740 -0.000 0.000 0.273 84 N C -0.989 174.636 175.510 0.191 0.000 1.173 84 N CA 0.014 53.155 53.050 0.153 0.000 0.967 84 N CB 1.452 40.031 38.487 0.154 0.000 1.109 84 N HN 0.318 nan 8.380 nan 0.000 0.453 85 V N 2.009 122.073 119.914 0.249 0.000 2.311 85 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 85 V C 0.518 176.688 176.094 0.128 0.000 1.022 85 V CA -0.937 61.459 62.300 0.161 0.000 0.830 85 V CB 0.793 32.680 31.823 0.107 0.000 1.012 85 V HN 0.724 nan 8.190 nan 0.000 0.452 86 A N 8.770 131.649 122.820 0.098 0.000 2.445 86 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 86 A C -1.897 175.629 177.584 -0.096 0.000 1.075 86 A CA -0.764 51.271 52.037 -0.003 0.000 0.777 86 A CB -0.028 18.992 19.000 0.033 0.000 1.013 86 A HN 0.637 nan 8.150 nan 0.000 0.493 87 P HA 0.296 nan 4.420 nan 0.000 0.278 87 P C -0.710 176.498 177.300 -0.154 0.000 1.258 87 P CA -0.371 62.622 63.100 -0.178 0.000 0.811 87 P CB 0.974 32.392 31.700 -0.468 0.000 1.063 88 E N -0.116 120.002 120.200 -0.138 0.000 2.242 88 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 88 E C -0.783 175.705 176.600 -0.187 0.000 1.002 88 E CA -0.983 55.345 56.400 -0.121 0.000 0.841 88 E CB 1.635 31.286 29.700 -0.081 0.000 1.109 88 E HN 0.163 nan 8.360 nan 0.000 0.394 89 V N 2.116 121.945 119.914 -0.141 0.000 2.656 89 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 89 V C -0.412 175.652 176.094 -0.049 0.000 1.051 89 V CA -0.610 61.596 62.300 -0.157 0.000 0.893 89 V CB 2.234 33.947 31.823 -0.183 0.000 0.999 89 V HN 0.705 nan 8.190 nan 0.000 0.426 90 T N 3.307 117.863 114.554 0.003 0.000 2.916 90 T HA 0.668 5.018 4.350 -0.000 0.000 0.298 90 T C -0.910 173.863 174.700 0.121 0.000 1.031 90 T CA -0.500 61.663 62.100 0.106 0.000 0.993 90 T CB 1.991 70.983 68.868 0.206 0.000 1.045 90 T HN 0.354 nan 8.240 nan 0.000 0.454 91 V N 4.723 124.732 119.914 0.158 0.000 2.487 91 V HA 0.776 4.895 4.120 -0.000 0.000 0.298 91 V C -0.464 175.770 176.094 0.233 0.000 1.028 91 V CA -0.808 61.597 62.300 0.176 0.000 0.860 91 V CB 1.269 33.213 31.823 0.202 0.000 0.991 91 V HN 0.826 nan 8.190 nan 0.000 0.427 92 L N 2.452 123.748 121.223 0.121 0.000 2.479 92 L HA 0.925 5.265 4.340 -0.000 0.000 0.255 92 L C -0.170 176.675 176.870 -0.042 0.000 1.026 92 L CA -0.691 54.234 54.840 0.143 0.000 0.842 92 L CB 2.344 44.510 42.059 0.179 0.000 1.444 92 L HN 0.578 nan 8.230 nan 0.000 0.409 93 S N -0.124 115.592 115.700 0.027 0.000 2.610 93 S HA 0.401 4.870 4.470 -0.000 0.000 0.273 93 S C 0.701 175.349 174.600 0.080 0.000 1.274 93 S CA -0.362 57.828 58.200 -0.015 0.000 1.023 93 S CB 1.868 65.153 63.200 0.142 0.000 0.962 93 S HN 0.953 nan 8.310 nan 0.000 0.523 94 R N 1.090 121.635 120.500 0.075 0.000 2.115 94 R HA 0.081 4.420 4.340 -0.000 0.000 0.226 94 R C -0.012 176.323 176.300 0.058 0.000 1.100 94 R CA 0.994 57.138 56.100 0.073 0.000 0.980 94 R CB -0.081 30.249 30.300 0.050 0.000 0.875 94 R HN 0.688 nan 8.270 nan 0.000 0.445 95 S N -0.237 115.500 115.700 0.061 0.000 2.661 95 S HA 0.464 4.934 4.470 -0.000 0.000 0.285 95 S C -2.768 171.890 174.600 0.095 0.000 1.138 95 S CA -1.333 56.901 58.200 0.056 0.000 0.855 95 S CB 2.154 65.364 63.200 0.017 0.000 1.136 95 S HN -0.018 nan 8.310 nan 0.000 0.484 96 P HA 0.114 nan 4.420 nan 0.000 0.265 96 P C -1.138 176.252 177.300 0.150 0.000 1.193 96 P CA -0.088 63.087 63.100 0.125 0.000 0.765 96 P CB 0.224 31.978 31.700 0.090 0.000 0.823 97 V N 5.195 125.258 119.914 0.250 0.000 2.461 97 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 97 V C 0.381 176.661 176.094 0.311 0.000 1.047 97 V CA -0.043 62.450 62.300 0.322 0.000 0.955 97 V CB 0.359 32.556 31.823 0.624 0.000 0.988 97 V HN 0.530 nan 8.190 nan 0.000 0.471 98 N N 4.436 123.218 118.700 0.137 0.000 2.296 98 N HA 0.470 5.210 4.740 -0.000 0.000 0.294 98 N C -0.647 174.816 175.510 -0.078 0.000 1.033 98 N CA -0.636 52.455 53.050 0.069 0.000 0.839 98 N CB 2.560 41.066 38.487 0.031 0.000 1.395 98 N HN 0.490 nan 8.380 nan 0.000 0.479 99 L N 0.984 122.102 121.223 -0.174 0.000 2.578 99 L HA 0.008 4.348 4.340 -0.000 0.000 0.279 99 L C 1.629 178.410 176.870 -0.148 0.000 1.227 99 L CA 0.659 55.342 54.840 -0.263 0.000 0.900 99 L CB -0.131 41.774 42.059 -0.255 0.000 1.144 99 L HN 0.939 nan 8.230 nan 0.000 0.496 100 G N 2.167 110.879 108.800 -0.147 0.000 2.184 100 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 100 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 100 G C 0.168 174.997 174.900 -0.117 0.000 0.975 100 G CA 0.054 45.088 45.100 -0.110 0.000 0.642 100 G HN 0.681 nan 8.290 nan 0.000 0.536 101 E N 1.163 121.277 120.200 -0.143 0.000 2.113 101 E HA 0.404 4.754 4.350 -0.000 0.000 0.273 101 E C -2.473 173.992 176.600 -0.226 0.000 0.924 101 E CA -2.164 54.150 56.400 -0.143 0.000 0.764 101 E CB 1.538 31.177 29.700 -0.102 0.000 1.104 101 E HN 0.102 nan 8.360 nan 0.000 0.406 102 P HA -0.114 nan 4.420 nan 0.000 0.263 102 P C -0.650 176.447 177.300 -0.338 0.000 1.175 102 P CA 0.520 63.452 63.100 -0.280 0.000 0.761 102 P CB 0.476 32.069 31.700 -0.179 0.000 0.794 103 N N 2.128 120.511 118.700 -0.528 0.000 3.204 103 N HA 0.531 5.270 4.740 -0.000 0.000 0.285 103 N C -1.576 173.771 175.510 -0.272 0.000 1.536 103 N CA -0.523 52.266 53.050 -0.435 0.000 0.832 103 N CB 1.424 39.578 38.487 -0.555 0.000 1.645 103 N HN 0.119 nan 8.380 nan 0.000 0.586 104 I N 1.556 122.119 120.570 -0.012 0.000 2.582 104 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 104 I C -0.570 175.596 176.117 0.082 0.000 1.066 104 I CA -0.612 60.734 61.300 0.076 0.000 1.053 104 I CB 2.459 40.460 38.000 0.001 0.000 1.241 104 I HN 0.268 nan 8.210 nan 0.000 0.421 105 L N 6.341 127.455 121.223 -0.181 0.000 2.325 105 L HA 0.581 4.921 4.340 -0.000 0.000 0.279 105 L C -0.607 176.241 176.870 -0.036 0.000 1.054 105 L CA -0.671 53.912 54.840 -0.429 0.000 0.804 105 L CB 1.773 43.203 42.059 -1.049 0.000 1.200 105 L HN 0.432 nan 8.230 nan 0.000 0.436 106 I N 2.188 122.835 120.570 0.129 0.000 2.433 106 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 106 I C -0.538 175.764 176.117 0.308 0.000 1.001 106 I CA -0.410 61.065 61.300 0.291 0.000 1.119 106 I CB 2.083 40.262 38.000 0.299 0.000 1.289 106 I HN 0.518 nan 8.210 nan 0.000 0.438 107 c N 7.516 126.272 118.600 0.260 0.000 2.264 107 c HA 0.485 5.055 4.570 -0.000 0.000 0.322 107 c C -0.470 173.620 174.090 0.001 0.000 1.210 107 c CA -0.611 55.710 56.329 -0.013 0.000 1.539 107 c CB -0.486 41.733 42.510 -0.486 0.000 2.167 107 c HN 0.616 nan 8.230 nan 0.000 0.463 108 F N 7.749 127.599 119.950 -0.166 0.000 2.385 108 F HA 0.681 5.208 4.527 -0.000 0.000 0.360 108 F C -0.321 175.321 175.800 -0.263 0.000 1.122 108 F CA -1.262 56.540 58.000 -0.330 0.000 1.090 108 F CB 0.535 39.366 39.000 -0.281 0.000 1.150 108 F HN 0.489 nan 8.300 nan 0.000 0.472 109 I N 6.001 126.135 120.570 -0.727 0.000 2.339 109 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 109 I C -0.740 174.980 176.117 -0.663 0.000 0.994 109 I CA -0.457 60.487 61.300 -0.593 0.000 1.191 109 I CB 1.335 39.062 38.000 -0.454 0.000 1.343 109 I HN 0.485 nan 8.210 nan 0.000 0.458 110 D N 5.069 125.151 120.400 -0.531 0.000 2.547 110 D HA 0.353 4.993 4.640 -0.000 0.000 0.231 110 D C -0.712 175.564 176.300 -0.040 0.000 1.099 110 D CA -0.656 53.105 54.000 -0.398 0.000 0.901 110 D CB 1.528 41.932 40.800 -0.659 0.000 1.478 110 D HN 0.380 nan 8.370 nan 0.000 0.471 111 K N 0.838 121.169 120.400 -0.115 0.000 3.257 111 K HA -0.198 4.122 4.320 -0.000 0.000 0.270 111 K C -0.719 175.840 176.600 -0.068 0.000 0.984 111 K CA 0.711 56.917 56.287 -0.136 0.000 0.739 111 K CB -1.854 30.591 32.500 -0.093 0.000 1.351 111 K HN 0.365 nan 8.250 nan 0.000 0.463 112 F N -2.719 117.129 119.950 -0.171 0.000 2.640 112 F HA 0.841 5.368 4.527 -0.000 0.000 0.324 112 F C -0.215 175.565 175.800 -0.034 0.000 1.077 112 F CA -1.252 56.627 58.000 -0.203 0.000 0.965 112 F CB 2.293 41.025 39.000 -0.446 0.000 1.351 112 F HN -0.124 nan 8.300 nan 0.000 0.487 113 S N 1.250 117.047 115.700 0.162 0.000 2.558 113 S HA 0.554 5.023 4.470 -0.000 0.000 0.277 113 S C -3.149 171.680 174.600 0.382 0.000 1.143 113 S CA -1.077 57.248 58.200 0.209 0.000 0.865 113 S CB 1.890 65.170 63.200 0.133 0.000 1.102 113 S HN 0.665 nan 8.310 nan 0.000 0.454 114 P HA 0.277 nan 4.420 nan 0.000 0.272 114 P C -2.745 174.506 177.300 -0.082 0.000 1.240 114 P CA -1.278 61.825 63.100 0.005 0.000 0.791 114 P CB -0.398 31.257 31.700 -0.075 0.000 0.978 115 P HA 0.068 nan 4.420 nan 0.000 0.237 115 P C -0.658 175.853 177.300 -1.315 0.000 1.788 115 P CA 0.094 62.406 63.100 -1.313 0.000 1.061 115 P CB -0.415 29.864 31.700 -2.369 0.000 1.967 116 V N 0.665 120.368 119.914 -0.353 0.000 2.891 116 V HA 0.760 4.880 4.120 -0.000 0.000 0.304 116 V C -0.329 175.892 176.094 0.213 0.000 1.171 116 V CA -1.254 61.029 62.300 -0.028 0.000 0.943 116 V CB 1.929 33.755 31.823 0.005 0.000 1.037 116 V HN 0.192 nan 8.190 nan 0.000 0.427 117 V N 0.003 120.052 119.914 0.224 0.000 3.147 117 V HA 0.748 4.867 4.120 -0.000 0.000 0.299 117 V C -1.382 174.669 176.094 -0.071 0.000 1.302 117 V CA -0.702 61.599 62.300 0.001 0.000 1.015 117 V CB 2.365 34.103 31.823 -0.142 0.000 1.086 117 V HN 0.866 nan 8.190 nan 0.000 0.437 118 N N 0.925 119.510 118.700 -0.192 0.000 2.372 118 N HA 0.821 5.561 4.740 -0.000 0.000 0.291 118 N C -1.029 174.319 175.510 -0.270 0.000 1.024 118 N CA -0.286 52.651 53.050 -0.190 0.000 0.873 118 N CB 2.058 40.421 38.487 -0.206 0.000 1.206 118 N HN 0.729 nan 8.380 nan 0.000 0.486 119 V N 1.204 120.935 119.914 -0.305 0.000 2.709 119 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 119 V C -0.288 175.603 176.094 -0.340 0.000 1.062 119 V CA -0.529 61.485 62.300 -0.476 0.000 0.901 119 V CB 2.251 33.480 31.823 -0.990 0.000 1.003 119 V HN 0.621 nan 8.190 nan 0.000 0.425 120 T N 2.768 117.123 114.554 -0.333 0.000 2.928 120 T HA 0.421 4.770 4.350 -0.000 0.000 0.296 120 T C -1.175 173.428 174.700 -0.161 0.000 1.000 120 T CA -0.376 61.624 62.100 -0.166 0.000 0.989 120 T CB 1.079 69.896 68.868 -0.085 0.000 1.005 120 T HN 0.566 nan 8.240 nan 0.000 0.442 121 W N 3.171 124.457 121.300 -0.024 0.000 2.365 121 W HA 0.665 5.325 4.660 -0.000 0.000 0.316 121 W C -0.405 176.122 176.519 0.013 0.000 1.164 121 W CA -0.799 56.548 57.345 0.003 0.000 1.204 121 W CB 0.823 30.299 29.460 0.027 0.000 1.213 121 W HN 0.294 nan 8.180 nan 0.000 0.539 122 L N 3.766 125.173 121.223 0.307 0.000 2.365 122 L HA 0.579 4.919 4.340 -0.000 0.000 0.273 122 L C -0.213 176.696 176.870 0.065 0.000 1.000 122 L CA -1.270 53.655 54.840 0.142 0.000 0.819 122 L CB 2.076 44.190 42.059 0.091 0.000 1.284 122 L HN 0.348 nan 8.230 nan 0.000 0.418 123 R N 3.514 123.953 120.500 -0.103 0.000 2.360 123 R HA 0.331 4.671 4.340 -0.000 0.000 0.318 123 R C -0.359 175.615 176.300 -0.544 0.000 0.950 123 R CA -0.351 55.501 56.100 -0.413 0.000 0.837 123 R CB 0.602 30.762 30.300 -0.233 0.000 1.165 123 R HN 0.700 nan 8.270 nan 0.000 0.458 124 N N 3.391 121.461 118.700 -1.050 0.000 2.727 124 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 124 N C 0.536 175.758 175.510 -0.481 0.000 1.048 124 N CA 1.619 53.995 53.050 -1.123 0.000 0.714 124 N CB -1.129 37.051 38.487 -0.512 0.000 0.959 124 N HN 1.102 nan 8.380 nan 0.000 0.544 125 G N -1.233 107.370 108.800 -0.327 0.000 2.179 125 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 125 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 125 G C 0.142 175.040 174.900 -0.003 0.000 0.977 125 G CA 0.719 45.832 45.100 0.022 0.000 0.641 125 G HN 0.576 nan 8.290 nan 0.000 0.533 126 R N 0.689 121.155 120.500 -0.057 0.000 2.514 126 R HA 0.502 4.842 4.340 -0.000 0.000 0.301 126 R C -2.695 173.608 176.300 0.004 0.000 0.962 126 R CA -2.123 53.966 56.100 -0.019 0.000 0.882 126 R CB 1.582 31.865 30.300 -0.028 0.000 1.143 126 R HN 0.022 nan 8.270 nan 0.000 0.452 127 P HA -0.058 nan 4.420 nan 0.000 0.264 127 P C -0.871 176.471 177.300 0.070 0.000 1.183 127 P CA 0.106 63.242 63.100 0.059 0.000 0.763 127 P CB 0.563 32.289 31.700 0.045 0.000 0.807 128 V N 3.360 123.346 119.914 0.119 0.000 2.417 128 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 128 V C 1.171 177.338 176.094 0.122 0.000 1.024 128 V CA 0.040 62.404 62.300 0.107 0.000 0.861 128 V CB 1.293 33.184 31.823 0.114 0.000 0.985 128 V HN 0.702 nan 8.190 nan 0.000 0.436 129 T N -0.368 114.237 114.554 0.084 0.000 3.003 129 T HA 0.311 4.661 4.350 -0.000 0.000 0.261 129 T C 0.279 175.021 174.700 0.070 0.000 1.003 129 T CA -0.215 61.938 62.100 0.087 0.000 0.917 129 T CB 0.419 69.328 68.868 0.068 0.000 1.084 129 T HN 0.480 nan 8.240 nan 0.000 0.522 130 E N 0.989 121.219 120.200 0.049 0.000 2.207 130 E HA 0.561 4.911 4.350 -0.000 0.000 0.270 130 E C 0.725 177.335 176.600 0.015 0.000 0.927 130 E CA -0.278 56.141 56.400 0.032 0.000 0.799 130 E CB 1.419 31.132 29.700 0.023 0.000 1.172 130 E HN 0.370 nan 8.360 nan 0.000 0.404 131 G N 0.762 109.567 108.800 0.008 0.000 2.176 131 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.252 131 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.252 131 G C 0.144 175.028 174.900 -0.028 0.000 1.024 131 G CA 0.531 45.621 45.100 -0.017 0.000 0.755 131 G HN 0.506 nan 8.290 nan 0.000 0.507 132 V N -2.790 117.142 119.914 0.029 0.000 2.960 132 V HA 1.026 5.146 4.120 -0.000 0.000 0.315 132 V C 0.051 176.233 176.094 0.147 0.000 1.087 132 V CA 0.097 62.451 62.300 0.090 0.000 0.982 132 V CB 2.029 33.970 31.823 0.197 0.000 1.039 132 V HN 1.800 nan 8.190 nan 0.000 0.437 133 S N 1.195 117.033 115.700 0.230 0.000 2.643 133 S HA 0.846 5.316 4.470 -0.000 0.000 0.270 133 S C -1.111 173.604 174.600 0.192 0.000 1.166 133 S CA -0.279 58.038 58.200 0.194 0.000 0.815 133 S CB 2.121 65.414 63.200 0.155 0.000 1.139 133 S HN 1.587 nan 8.310 nan 0.000 0.472 134 E N -0.555 119.676 120.200 0.051 0.000 2.437 134 E HA 0.631 4.981 4.350 -0.000 0.000 0.280 134 E C -1.003 175.559 176.600 -0.063 0.000 1.044 134 E CA -1.084 55.180 56.400 -0.227 0.000 0.826 134 E CB 1.316 30.522 29.700 -0.824 0.000 1.358 134 E HN 0.822 nan 8.360 nan 0.000 0.459 135 T N -1.793 112.711 114.554 -0.083 0.000 2.923 135 T HA 0.631 4.981 4.350 -0.000 0.000 0.281 135 T C 0.863 175.459 174.700 -0.173 0.000 0.995 135 T CA -0.219 61.885 62.100 0.007 0.000 0.985 135 T CB 1.139 70.112 68.868 0.176 0.000 1.114 135 T HN 0.692 nan 8.240 nan 0.000 0.548 136 V N -1.739 118.061 119.914 -0.189 0.000 3.653 136 V HA 0.585 4.705 4.120 -0.000 0.000 0.282 136 V C -0.074 175.890 176.094 -0.216 0.000 0.993 136 V CA -1.261 60.861 62.300 -0.296 0.000 0.986 136 V CB -0.488 31.134 31.823 -0.335 0.000 1.249 136 V HN 0.740 nan 8.190 nan 0.000 0.423 137 F N 1.561 121.584 119.950 0.122 0.000 2.471 137 F HA 0.524 5.051 4.527 -0.000 0.000 0.365 137 F C 0.348 176.323 175.800 0.293 0.000 1.095 137 F CA -0.124 57.997 58.000 0.202 0.000 1.174 137 F CB 0.026 39.070 39.000 0.073 0.000 1.105 137 F HN 0.240 nan 8.300 nan 0.000 0.535 138 L N 6.258 127.720 121.223 0.399 0.000 2.334 138 L HA 0.444 4.784 4.340 -0.000 0.000 0.277 138 L C -2.070 174.961 176.870 0.269 0.000 1.075 138 L CA -2.222 52.809 54.840 0.317 0.000 0.804 138 L CB 1.031 43.268 42.059 0.297 0.000 1.174 138 L HN 0.343 nan 8.230 nan 0.000 0.438 139 P HA 0.242 nan 4.420 nan 0.000 0.274 139 P C -0.896 176.351 177.300 -0.090 0.000 1.231 139 P CA -0.292 62.770 63.100 -0.064 0.000 0.790 139 P CB 1.384 33.053 31.700 -0.053 0.000 0.951 140 R N 0.743 121.116 120.500 -0.212 0.000 2.944 140 R HA 0.262 4.602 4.340 -0.000 0.000 0.233 140 R C 0.981 177.196 176.300 -0.143 0.000 1.346 140 R CA -0.667 55.345 56.100 -0.147 0.000 1.082 140 R CB 0.262 30.437 30.300 -0.208 0.000 1.434 140 R HN 0.283 nan 8.270 nan 0.000 0.510 141 D N 0.315 120.653 120.400 -0.103 0.000 2.224 141 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 141 D C 0.225 176.469 176.300 -0.093 0.000 0.965 141 D CA 1.295 55.244 54.000 -0.084 0.000 0.852 141 D CB -0.038 40.729 40.800 -0.055 0.000 0.947 141 D HN 0.428 nan 8.370 nan 0.000 0.494 142 D N -1.316 119.010 120.400 -0.124 0.000 2.406 142 D HA 0.018 4.658 4.640 -0.000 0.000 0.288 142 D C 1.120 177.329 176.300 -0.153 0.000 1.186 142 D CA -0.092 53.856 54.000 -0.087 0.000 1.098 142 D CB -0.667 40.093 40.800 -0.066 0.000 1.160 142 D HN 0.304 nan 8.370 nan 0.000 0.561 143 H N -2.076 116.867 119.070 -0.212 0.000 2.551 143 H HA 0.433 4.988 4.556 -0.000 0.000 0.271 143 H C 0.236 175.312 175.328 -0.420 0.000 0.984 143 H CA -0.539 55.348 56.048 -0.268 0.000 1.164 143 H CB -0.297 29.369 29.762 -0.160 0.000 1.437 143 H HN 0.011 nan 8.280 nan 0.000 0.550 144 L N 0.146 120.866 121.223 -0.838 0.000 2.416 144 L HA 0.409 4.749 4.340 -0.000 0.000 0.263 144 L C -0.652 175.668 176.870 -0.916 0.000 1.065 144 L CA -1.167 53.209 54.840 -0.774 0.000 0.798 144 L CB 0.888 42.580 42.059 -0.612 0.000 1.267 144 L HN 0.088 nan 8.230 nan 0.000 0.467 145 F N -0.605 118.964 119.950 -0.636 0.000 2.598 145 F HA 0.699 5.225 4.527 -0.000 0.000 0.327 145 F C 0.033 175.391 175.800 -0.736 0.000 1.057 145 F CA -0.763 56.848 58.000 -0.648 0.000 0.957 145 F CB 1.633 40.188 39.000 -0.742 0.000 1.278 145 F HN 0.361 nan 8.300 nan 0.000 0.484 146 R N 0.837 121.278 120.500 -0.100 0.000 2.817 146 R HA 0.836 5.176 4.340 -0.000 0.000 0.268 146 R C -1.843 174.555 176.300 0.164 0.000 1.027 146 R CA -1.152 54.941 56.100 -0.013 0.000 0.928 146 R CB 2.796 33.083 30.300 -0.023 0.000 1.228 146 R HN 0.698 nan 8.270 nan 0.000 0.469 147 K N 1.027 121.441 120.400 0.023 0.000 2.568 147 K HA 0.436 4.755 4.320 -0.000 0.000 0.273 147 K C -1.933 174.589 176.600 -0.130 0.000 0.951 147 K CA -0.675 55.641 56.287 0.049 0.000 0.854 147 K CB 1.996 34.541 32.500 0.075 0.000 1.424 147 K HN 0.470 nan 8.250 nan 0.000 0.427 148 F N 1.866 121.829 119.950 0.022 0.000 2.520 148 F HA 0.447 4.973 4.527 -0.000 0.000 0.322 148 F C 0.054 175.633 175.800 -0.368 0.000 1.103 148 F CA -0.612 57.314 58.000 -0.124 0.000 0.926 148 F CB 1.765 40.635 39.000 -0.217 0.000 1.154 148 F HN 0.314 nan 8.300 nan 0.000 0.453 149 H N 2.374 121.308 119.070 -0.227 0.000 2.572 149 H HA 0.410 4.966 4.556 -0.000 0.000 0.359 149 H C -1.438 173.919 175.328 0.048 0.000 1.134 149 H CA -0.696 55.309 56.048 -0.073 0.000 1.187 149 H CB 2.332 32.024 29.762 -0.115 0.000 1.597 149 H HN 0.540 nan 8.280 nan 0.000 0.524 150 Y N 1.371 122.009 120.300 0.563 0.000 2.536 150 Y HA 0.374 4.924 4.550 -0.000 0.000 0.347 150 Y C -0.600 175.255 175.900 -0.075 0.000 1.000 150 Y CA -1.015 57.264 58.100 0.297 0.000 1.051 150 Y CB 2.029 40.554 38.460 0.110 0.000 1.259 150 Y HN 0.363 nan 8.280 nan 0.000 0.468 151 L N 1.716 122.701 121.223 -0.396 0.000 2.482 151 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 151 L C -0.783 175.865 176.870 -0.371 0.000 0.967 151 L CA -0.203 54.182 54.840 -0.758 0.000 0.851 151 L CB 1.858 42.808 42.059 -1.849 0.000 1.242 151 L HN 0.627 nan 8.230 nan 0.000 0.404 152 T N 5.842 120.285 114.554 -0.185 0.000 2.851 152 T HA 0.566 4.915 4.350 -0.000 0.000 0.298 152 T C -0.534 174.169 174.700 0.005 0.000 0.977 152 T CA 0.449 62.503 62.100 -0.076 0.000 1.126 152 T CB 0.023 68.845 68.868 -0.076 0.000 0.916 152 T HN 0.480 nan 8.240 nan 0.000 0.529 153 F N 1.952 121.748 119.950 -0.256 0.000 2.685 153 F HA 0.773 5.301 4.527 0.000 0.000 0.315 153 F C -2.104 173.622 175.800 -0.122 0.000 1.126 153 F CA -2.078 55.800 58.000 -0.203 0.000 0.950 153 F CB 0.958 39.724 39.000 -0.389 0.000 1.360 153 F HN 0.306 nan 8.300 nan 0.000 0.469 154 L N 3.612 124.766 121.223 -0.114 0.000 2.318 154 L HA 0.669 5.009 4.340 -0.000 0.000 0.277 154 L C -2.708 174.122 176.870 -0.067 0.000 1.008 154 L CA -2.607 52.109 54.840 -0.207 0.000 0.846 154 L CB 0.806 42.824 42.059 -0.069 0.000 1.220 154 L HN 0.405 nan 8.230 nan 0.000 0.423 155 P HA 0.155 nan 4.420 nan 0.000 0.260 155 P C -0.995 176.279 177.300 -0.044 0.000 1.172 155 P CA 0.390 63.499 63.100 0.015 0.000 0.760 155 P CB 0.611 32.233 31.700 -0.131 0.000 0.773 156 S N 1.255 116.983 115.700 0.048 0.000 2.537 156 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 156 S C 0.814 175.447 174.600 0.054 0.000 1.148 156 S CA -0.171 58.021 58.200 -0.013 0.000 0.868 156 S CB 0.672 63.907 63.200 0.059 0.000 1.115 156 S HN 0.424 nan 8.310 nan 0.000 0.461 157 T N -0.221 114.353 114.554 0.033 0.000 3.118 157 T HA 0.135 4.485 4.350 -0.000 0.000 0.260 157 T C 0.381 175.174 174.700 0.156 0.000 1.139 157 T CA 0.747 62.940 62.100 0.156 0.000 1.085 157 T CB -0.346 68.614 68.868 0.152 0.000 0.934 157 T HN 0.551 nan 8.240 nan 0.000 0.518 158 D N 1.502 121.973 120.400 0.118 0.000 2.339 158 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 158 D C -0.005 176.367 176.300 0.120 0.000 1.050 158 D CA 0.208 54.274 54.000 0.109 0.000 0.856 158 D CB 0.210 41.051 40.800 0.068 0.000 0.922 158 D HN 0.504 nan 8.370 nan 0.000 0.518 159 D N 0.088 120.570 120.400 0.138 0.000 2.340 159 D HA 0.456 5.096 4.640 -0.000 0.000 0.243 159 D C -0.084 176.313 176.300 0.161 0.000 0.988 159 D CA -0.576 53.442 54.000 0.030 0.000 0.959 159 D CB 1.863 42.617 40.800 -0.077 0.000 1.226 159 D HN -0.020 nan 8.370 nan 0.000 0.509 160 F N -1.104 118.752 119.950 -0.157 0.000 2.631 160 F HA 0.660 5.187 4.527 -0.000 0.000 0.308 160 F C -1.925 173.711 175.800 -0.273 0.000 1.097 160 F CA -1.026 56.962 58.000 -0.022 0.000 0.952 160 F CB 1.110 40.206 39.000 0.159 0.000 1.307 160 F HN 0.138 nan 8.300 nan 0.000 0.450 161 Y N 0.311 120.719 120.300 0.180 0.000 2.576 161 Y HA 0.621 5.171 4.550 -0.000 0.000 0.346 161 Y C -0.880 175.121 175.900 0.168 0.000 1.018 161 Y CA -0.992 57.164 58.100 0.093 0.000 1.050 161 Y CB 2.010 40.502 38.460 0.054 0.000 1.280 161 Y HN 0.583 nan 8.280 nan 0.000 0.474 162 D N 0.310 120.931 120.400 0.368 0.000 2.732 162 D HA 0.303 4.942 4.640 -0.000 0.000 0.229 162 D C -1.552 174.858 176.300 0.182 0.000 1.152 162 D CA -0.304 53.860 54.000 0.274 0.000 0.854 162 D CB 2.852 43.806 40.800 0.257 0.000 1.590 162 D HN 0.553 nan 8.370 nan 0.000 0.468 163 c N 1.920 120.502 118.600 -0.031 0.000 2.293 163 c HA 0.405 4.975 4.570 -0.000 0.000 0.323 163 c C -0.069 173.858 174.090 -0.273 0.000 1.240 163 c CA -0.426 55.666 56.329 -0.394 0.000 1.497 163 c CB -0.287 41.839 42.510 -0.640 0.000 2.171 163 c HN 0.604 nan 8.230 nan 0.000 0.465 164 E N 4.229 124.270 120.200 -0.265 0.000 2.134 164 E HA 0.634 4.984 4.350 -0.000 0.000 0.278 164 E C -1.229 175.200 176.600 -0.285 0.000 0.959 164 E CA -0.334 55.945 56.400 -0.202 0.000 0.783 164 E CB 1.204 30.830 29.700 -0.123 0.000 1.095 164 E HN 0.613 nan 8.360 nan 0.000 0.399 165 V N 4.376 124.131 119.914 -0.266 0.000 2.487 165 V HA 0.324 4.444 4.120 -0.000 0.000 0.298 165 V C -0.736 175.211 176.094 -0.245 0.000 1.028 165 V CA -0.821 61.295 62.300 -0.307 0.000 0.860 165 V CB 1.887 33.495 31.823 -0.358 0.000 0.991 165 V HN 0.735 nan 8.190 nan 0.000 0.427 166 D N 2.027 122.275 120.400 -0.253 0.000 2.498 166 D HA 0.603 5.243 4.640 -0.000 0.000 0.247 166 D C -1.202 174.952 176.300 -0.243 0.000 1.070 166 D CA -0.211 53.648 54.000 -0.235 0.000 0.842 166 D CB 1.783 42.428 40.800 -0.258 0.000 1.361 166 D HN 0.739 nan 8.370 nan 0.000 0.484 167 H N 1.354 120.222 119.070 -0.337 0.000 2.996 167 H HA 0.253 4.809 4.556 -0.000 0.000 0.368 167 H C -0.055 175.140 175.328 -0.222 0.000 1.185 167 H CA -0.800 55.056 56.048 -0.320 0.000 1.160 167 H CB 0.778 30.396 29.762 -0.239 0.000 1.820 167 H HN 0.490 nan 8.280 nan 0.000 0.547 168 W N 2.201 123.164 121.300 -0.562 0.000 2.389 168 W HA -0.043 4.617 4.660 -0.000 0.000 0.267 168 W C 1.942 178.367 176.519 -0.157 0.000 1.219 168 W CA 0.886 58.033 57.345 -0.331 0.000 1.189 168 W CB 0.248 29.493 29.460 -0.358 0.000 1.129 168 W HN 0.778 nan 8.180 nan 0.000 0.581 169 G N -0.412 108.507 108.800 0.199 0.000 3.042 169 G HA2 0.159 4.118 3.960 -0.000 0.000 0.212 169 G HA3 0.159 4.118 3.960 -0.000 0.000 0.212 169 G C 0.234 175.233 174.900 0.165 0.000 1.166 169 G CA -0.288 44.975 45.100 0.272 0.000 0.767 169 G HN 0.002 nan 8.290 nan 0.000 0.546 170 L N 0.367 121.659 121.223 0.114 0.000 2.325 170 L HA 0.342 4.682 4.340 -0.000 0.000 0.279 170 L C 1.121 178.005 176.870 0.022 0.000 1.054 170 L CA -0.621 54.243 54.840 0.040 0.000 0.804 170 L CB 1.899 43.954 42.059 -0.008 0.000 1.200 170 L HN 0.134 nan 8.230 nan 0.000 0.436 171 E N 1.591 121.800 120.200 0.014 0.000 2.072 171 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 171 E C -0.189 176.407 176.600 -0.006 0.000 0.985 171 E CA 1.054 57.460 56.400 0.011 0.000 0.801 171 E CB 0.201 29.905 29.700 0.006 0.000 0.750 171 E HN 0.667 nan 8.360 nan 0.000 0.452 172 E N 0.144 120.331 120.200 -0.022 0.000 2.383 172 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 172 E C -2.910 173.655 176.600 -0.058 0.000 0.918 172 E CA -2.578 53.799 56.400 -0.038 0.000 0.764 172 E CB 1.486 31.169 29.700 -0.029 0.000 1.252 172 E HN -0.282 nan 8.360 nan 0.000 0.449 173 P HA -0.059 nan 4.420 nan 0.000 0.266 173 P C -1.052 176.198 177.300 -0.082 0.000 1.186 173 P CA -0.207 62.834 63.100 -0.098 0.000 0.767 173 P CB 0.288 31.928 31.700 -0.100 0.000 0.820 174 L N 3.577 124.738 121.223 -0.103 0.000 2.280 174 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 174 L C 0.197 177.013 176.870 -0.089 0.000 1.023 174 L CA -0.263 54.523 54.840 -0.089 0.000 0.819 174 L CB 0.552 42.545 42.059 -0.109 0.000 1.212 174 L HN 0.218 nan 8.230 nan 0.000 0.420 175 R N 4.460 124.933 120.500 -0.045 0.000 2.247 175 R HA 0.350 4.690 4.340 -0.000 0.000 0.329 175 R C -0.803 175.516 176.300 0.030 0.000 1.014 175 R CA -0.693 55.400 56.100 -0.013 0.000 0.907 175 R CB 0.454 30.768 30.300 0.023 0.000 1.146 175 R HN 0.354 nan 8.270 nan 0.000 0.499 176 K N 3.036 123.445 120.400 0.016 0.000 2.227 176 K HA 0.120 4.440 4.320 -0.000 0.000 0.280 176 K C -0.602 176.102 176.600 0.172 0.000 1.041 176 K CA -0.385 55.946 56.287 0.073 0.000 0.905 176 K CB 0.939 33.452 32.500 0.023 0.000 1.068 176 K HN 0.587 nan 8.250 nan 0.000 0.470 177 H N 2.131 121.283 119.070 0.136 0.000 2.487 177 H HA 0.233 4.788 4.556 -0.000 0.000 0.333 177 H C -1.133 174.374 175.328 0.297 0.000 1.114 177 H CA -0.349 55.825 56.048 0.210 0.000 1.310 177 H CB 0.914 30.745 29.762 0.114 0.000 1.462 177 H HN 0.622 nan 8.280 nan 0.000 0.516 178 W N 5.321 126.367 121.300 -0.423 0.000 3.129 178 W HA 0.273 4.932 4.660 -0.001 0.000 0.333 178 W C -1.542 174.888 176.519 -0.148 0.000 1.141 178 W CA -0.543 56.712 57.345 -0.150 0.000 1.224 178 W CB 1.099 30.550 29.460 -0.015 0.000 1.393 178 W HN 0.673 nan 8.180 nan 0.000 0.499 179 E N 5.163 124.929 120.200 -0.724 0.000 2.331 179 E HA 0.345 4.695 4.350 -0.000 0.000 0.275 179 E C -1.404 174.628 176.600 -0.946 0.000 0.895 179 E CA -1.100 55.035 56.400 -0.443 0.000 0.753 179 E CB 1.940 31.634 29.700 -0.010 0.000 1.216 179 E HN 0.304 nan 8.360 nan 0.000 0.434 180 F N 2.761 122.384 119.950 -0.544 0.000 2.629 180 F HA 0.043 4.570 4.527 -0.001 0.000 0.369 180 F C -0.089 175.583 175.800 -0.214 0.000 1.125 180 F CA 0.550 58.374 58.000 -0.293 0.000 1.330 180 F CB 0.568 39.642 39.000 0.124 0.000 1.071 180 F HN 0.558 nan 8.300 nan 0.000 0.595 181 E N 4.357 123.845 120.200 -1.187 0.000 2.649 181 E HA 0.241 4.591 4.350 -0.000 0.000 0.310 181 E C -0.918 175.163 176.600 -0.866 0.000 1.036 181 E CA -0.923 54.959 56.400 -0.863 0.000 0.772 181 E CB 0.471 29.895 29.700 -0.460 0.000 1.513 181 E HN 0.645 nan 8.360 nan 0.000 0.384 182 E N 0.000 119.608 120.200 -0.986 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.163 56.400 -0.395 0.000 0.976 182 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440