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 3nom_1_A DATA FIRST_RESID 25 DATA SEQUENCE SIPIYDYQIV HSYPHDTKAF TEGFFYRNGY FYESTGLNGR SSIRKVDIES DATA SEQUENCE GKTLQQIELG KRYFGEGISD WKDKIVGLTW KNGLGFVWNI RNLRQVRSFN DATA SEQUENCE YDGEGWGLTH NDQYLIMSDG TPVLRFLDPE SLTPVRTITV TAHGEELPEL DATA SEQUENCE NELEWVDGEI FANVWQTNKI VRIDPETGKV TGIIDLNGIL AEAGPLPSPI DATA SEQUENCE DVLNGIAWDK EHHRLFVTGK LWPKVFEITL TQRV 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.620 174.600 0.033 0.000 1.055 25 S CA 0.000 58.228 58.200 0.047 0.000 1.107 25 S CB 0.000 63.251 63.200 0.084 0.000 0.593 26 I N 4.397 124.995 120.570 0.045 0.000 2.291 26 I HA 0.312 4.478 4.170 -0.008 0.000 0.290 26 I C -2.510 173.600 176.117 -0.013 0.000 1.050 26 I CA -2.075 59.212 61.300 -0.020 0.000 1.245 26 I CB 1.205 39.129 38.000 -0.126 0.000 1.405 26 I HN 0.127 nan 8.210 nan 0.000 0.478 27 P HA 0.110 nan 4.420 nan 0.000 0.262 27 P C -0.564 176.671 177.300 -0.108 0.000 1.182 27 P CA 0.345 63.383 63.100 -0.103 0.000 0.761 27 P CB 0.380 32.020 31.700 -0.100 0.000 0.795 28 I N 3.406 123.860 120.570 -0.192 0.000 2.460 28 I HA 0.340 4.505 4.170 -0.008 0.000 0.298 28 I C -0.207 175.763 176.117 -0.244 0.000 0.989 28 I CA -0.850 60.391 61.300 -0.099 0.000 1.173 28 I CB 1.011 38.982 38.000 -0.048 0.000 1.338 28 I HN 0.289 nan 8.210 nan 0.000 0.456 29 Y N 2.932 123.214 120.300 -0.029 0.000 2.376 29 Y HA 0.354 4.899 4.550 -0.008 0.000 0.340 29 Y C -0.243 175.663 175.900 0.009 0.000 0.965 29 Y CA -0.964 57.125 58.100 -0.017 0.000 1.078 29 Y CB 1.501 39.944 38.460 -0.029 0.000 1.193 29 Y HN 0.449 nan 8.280 nan 0.000 0.452 30 D N 2.002 122.471 120.400 0.115 0.000 2.193 30 D HA 0.137 4.772 4.640 -0.008 0.000 0.249 30 D C -0.626 175.725 176.300 0.085 0.000 1.034 30 D CA -0.316 53.717 54.000 0.055 0.000 0.902 30 D CB 1.407 42.157 40.800 -0.083 0.000 1.182 30 D HN 0.476 nan 8.370 nan 0.000 0.436 31 Y N -0.488 119.833 120.300 0.034 0.000 2.316 31 Y HA 0.553 5.099 4.550 -0.007 0.000 0.324 31 Y C -0.316 175.592 175.900 0.014 0.000 1.267 31 Y CA -0.849 57.269 58.100 0.030 0.000 1.311 31 Y CB 0.528 38.990 38.460 0.003 0.000 1.267 31 Y HN 0.066 nan 8.280 nan 0.000 0.516 32 Q N 2.040 121.907 119.800 0.112 0.000 2.337 32 Q HA 0.509 4.844 4.340 -0.008 0.000 0.270 32 Q C -1.247 174.865 176.000 0.187 0.000 1.043 32 Q CA -0.516 55.317 55.803 0.050 0.000 0.794 32 Q CB 2.516 31.262 28.738 0.013 0.000 1.281 32 Q HN 0.759 nan 8.270 nan 0.000 0.446 33 I N 2.734 123.427 120.570 0.206 0.000 2.396 33 I HA 0.029 4.195 4.170 -0.008 0.000 0.289 33 I C 0.624 176.793 176.117 0.087 0.000 1.056 33 I CA -0.064 61.355 61.300 0.198 0.000 1.365 33 I CB 0.861 38.997 38.000 0.227 0.000 1.407 33 I HN 0.544 nan 8.210 nan 0.000 0.509 34 V N 5.554 125.496 119.914 0.047 0.000 2.426 34 V HA 0.043 4.158 4.120 -0.008 0.000 0.242 34 V C 0.558 176.444 176.094 -0.347 0.000 1.036 34 V CA 1.050 63.264 62.300 -0.145 0.000 1.044 34 V CB -0.505 31.239 31.823 -0.133 0.000 0.688 34 V HN 0.673 nan 8.190 nan 0.000 0.462 35 H N -0.823 118.294 119.070 0.079 0.000 2.966 35 H HA 0.650 5.201 4.556 -0.008 0.000 0.330 35 H C -0.885 174.355 175.328 -0.148 0.000 1.292 35 H CA -0.042 55.953 56.048 -0.088 0.000 1.127 35 H CB 2.082 31.711 29.762 -0.221 0.000 1.863 35 H HN 0.286 nan 8.280 nan 0.000 0.543 36 S N 0.797 116.344 115.700 -0.255 0.000 2.614 36 S HA 0.597 5.062 4.470 -0.008 0.000 0.275 36 S C -1.877 172.459 174.600 -0.440 0.000 1.161 36 S CA -0.768 57.260 58.200 -0.286 0.000 0.969 36 S CB 0.892 64.065 63.200 -0.044 0.000 1.059 36 S HN 0.414 nan 8.310 nan 0.000 0.482 37 Y N 1.355 121.685 120.300 0.051 0.000 2.509 37 Y HA 0.650 5.195 4.550 -0.008 0.000 0.341 37 Y C -2.600 173.317 175.900 0.029 0.000 1.038 37 Y CA -2.596 55.545 58.100 0.069 0.000 1.089 37 Y CB 1.165 39.714 38.460 0.149 0.000 1.241 37 Y HN 0.438 nan 8.280 nan 0.000 0.468 38 P HA 0.037 nan 4.420 nan 0.000 0.268 38 P C -0.828 176.576 177.300 0.174 0.000 1.205 38 P CA 0.372 63.540 63.100 0.114 0.000 0.771 38 P CB 0.493 32.236 31.700 0.073 0.000 0.858 39 H N 1.688 120.765 119.070 0.012 0.000 2.768 39 H HA 0.201 4.752 4.556 -0.008 0.000 0.371 39 H C -0.824 174.494 175.328 -0.017 0.000 1.151 39 H CA -0.753 55.292 56.048 -0.005 0.000 1.165 39 H CB 1.722 31.460 29.762 -0.041 0.000 1.722 39 H HN 0.289 nan 8.280 nan 0.000 0.543 40 D N 2.487 122.506 120.400 -0.634 0.000 2.412 40 D HA -0.073 4.562 4.640 -0.008 0.000 0.257 40 D C 1.240 177.317 176.300 -0.371 0.000 1.217 40 D CA 0.450 54.194 54.000 -0.428 0.000 0.897 40 D CB 0.907 41.475 40.800 -0.387 0.000 1.132 40 D HN 0.687 nan 8.370 nan 0.000 0.493 41 T N 1.126 115.581 114.554 -0.166 0.000 3.160 41 T HA -0.010 4.335 4.350 -0.008 0.000 0.257 41 T C 1.134 175.761 174.700 -0.121 0.000 1.147 41 T CA 0.339 62.385 62.100 -0.090 0.000 1.064 41 T CB 0.095 68.932 68.868 -0.051 0.000 0.949 41 T HN 0.180 nan 8.240 nan 0.000 0.526 42 K N 1.358 121.678 120.400 -0.134 0.000 2.404 42 K HA 0.453 4.768 4.320 -0.008 0.000 0.194 42 K C 0.567 177.093 176.600 -0.123 0.000 1.023 42 K CA 0.013 56.234 56.287 -0.111 0.000 1.094 42 K CB 0.397 32.867 32.500 -0.051 0.000 0.841 42 K HN 0.499 nan 8.250 nan 0.000 0.523 43 A N 1.220 123.939 122.820 -0.167 0.000 2.253 43 A HA 0.518 4.834 4.320 -0.008 0.000 0.316 43 A C -0.765 176.783 177.584 -0.061 0.000 1.327 43 A CA -0.548 51.440 52.037 -0.081 0.000 0.917 43 A CB -0.208 18.705 19.000 -0.144 0.000 1.162 43 A HN 0.114 nan 8.150 nan 0.000 0.535 44 F N 2.367 122.338 119.950 0.036 0.000 2.468 44 F HA 0.148 4.673 4.527 -0.003 0.000 0.356 44 F C 1.060 176.866 175.800 0.011 0.000 1.167 44 F CA 0.524 58.550 58.000 0.043 0.000 1.135 44 F CB 0.651 39.691 39.000 0.068 0.000 1.197 44 F HN 0.488 nan 8.300 nan 0.000 0.569 45 T N 4.293 118.916 114.554 0.114 0.000 2.754 45 T HA 0.023 4.369 4.350 -0.008 0.000 0.282 45 T C 1.019 175.736 174.700 0.028 0.000 0.923 45 T CA -0.202 61.912 62.100 0.024 0.000 1.164 45 T CB 0.224 69.007 68.868 -0.142 0.000 0.873 45 T HN 0.478 nan 8.240 nan 0.000 0.537 46 E N 1.790 122.015 120.200 0.042 0.000 2.476 46 E HA 0.239 4.584 4.350 -0.008 0.000 0.199 46 E C 1.000 177.654 176.600 0.090 0.000 1.021 46 E CA -0.046 56.371 56.400 0.029 0.000 0.907 46 E CB 0.921 30.618 29.700 -0.004 0.000 0.974 46 E HN 0.760 nan 8.360 nan 0.000 0.489 47 G N 1.062 109.946 108.800 0.140 0.000 2.691 47 G HA2 0.434 4.389 3.960 -0.008 0.000 0.298 47 G HA3 0.434 4.389 3.960 -0.008 0.000 0.298 47 G C -2.068 173.024 174.900 0.319 0.000 1.471 47 G CA -0.704 44.538 45.100 0.236 0.000 0.912 47 G HN -0.027 nan 8.290 nan 0.000 0.553 48 F N 2.422 122.469 119.950 0.162 0.000 2.639 48 F HA 0.783 5.305 4.527 -0.008 0.000 0.320 48 F C -1.554 174.407 175.800 0.268 0.000 1.128 48 F CA -2.057 55.996 58.000 0.087 0.000 1.037 48 F CB 1.448 40.435 39.000 -0.022 0.000 1.288 48 F HN 0.803 nan 8.300 nan 0.000 0.463 49 F N 4.590 124.442 119.950 -0.163 0.000 2.711 49 F HA 0.668 5.190 4.527 -0.009 0.000 0.313 49 F C -2.440 173.355 175.800 -0.009 0.000 1.141 49 F CA -1.518 56.427 58.000 -0.090 0.000 0.941 49 F CB 1.349 40.432 39.000 0.138 0.000 1.349 49 F HN 0.494 nan 8.300 nan 0.000 0.464 50 Y N 2.371 122.891 120.300 0.367 0.000 2.335 50 Y HA 0.758 5.303 4.550 -0.008 0.000 0.338 50 Y C -0.881 175.341 175.900 0.538 0.000 0.977 50 Y CA -0.945 57.365 58.100 0.351 0.000 1.114 50 Y CB 1.210 39.863 38.460 0.322 0.000 1.182 50 Y HN 0.917 nan 8.280 nan 0.000 0.463 51 R N 4.928 125.340 120.500 -0.146 0.000 2.566 51 R HA 0.265 4.600 4.340 -0.008 0.000 0.271 51 R C -0.935 175.220 176.300 -0.241 0.000 1.071 51 R CA -0.373 55.676 56.100 -0.084 0.000 0.915 51 R CB 1.068 31.588 30.300 0.368 0.000 1.228 51 R HN 1.081 nan 8.270 nan 0.000 0.449 52 N N 1.807 120.377 118.700 -0.218 0.000 2.815 52 N HA -0.196 4.539 4.740 -0.008 0.000 0.249 52 N C 0.450 175.787 175.510 -0.289 0.000 1.114 52 N CA 0.609 53.618 53.050 -0.068 0.000 0.717 52 N CB -0.649 37.947 38.487 0.183 0.000 1.074 52 N HN 1.054 nan 8.380 nan 0.000 0.555 53 G N -1.607 106.907 108.800 -0.475 0.000 2.175 53 G HA2 -0.365 3.590 3.960 -0.008 0.000 0.265 53 G HA3 -0.365 3.590 3.960 -0.008 0.000 0.265 53 G C -0.202 174.129 174.900 -0.947 0.000 0.979 53 G CA 1.129 45.884 45.100 -0.574 0.000 0.663 53 G HN 0.524 nan 8.290 nan 0.000 0.533 54 Y N -1.125 118.831 120.300 -0.574 0.000 2.549 54 Y HA 0.766 5.311 4.550 -0.008 0.000 0.339 54 Y C 0.309 175.875 175.900 -0.556 0.000 1.053 54 Y CA -1.768 55.975 58.100 -0.595 0.000 1.105 54 Y CB 0.906 39.025 38.460 -0.567 0.000 1.258 54 Y HN -0.026 nan 8.280 nan 0.000 0.478 55 F N 0.842 120.611 119.950 -0.301 0.000 2.379 55 F HA 0.389 4.911 4.527 -0.007 0.000 0.332 55 F C -0.707 174.740 175.800 -0.590 0.000 1.096 55 F CA -1.499 56.314 58.000 -0.313 0.000 1.105 55 F CB 0.370 39.355 39.000 -0.026 0.000 1.189 55 F HN 0.289 nan 8.300 nan 0.000 0.515 56 Y N 0.698 120.798 120.300 -0.332 0.000 2.361 56 Y HA 0.413 4.958 4.550 -0.008 0.000 0.337 56 Y C -0.222 175.499 175.900 -0.299 0.000 0.965 56 Y CA -0.799 56.964 58.100 -0.561 0.000 1.091 56 Y CB 1.898 39.486 38.460 -1.454 0.000 1.182 56 Y HN 0.539 nan 8.280 nan 0.000 0.450 57 E N 1.406 121.626 120.200 0.034 0.000 2.256 57 E HA 0.386 4.731 4.350 -0.008 0.000 0.268 57 E C -1.238 175.402 176.600 0.068 0.000 0.877 57 E CA -0.629 55.850 56.400 0.131 0.000 0.757 57 E CB 1.559 31.346 29.700 0.146 0.000 1.183 57 E HN 0.482 nan 8.360 nan 0.000 0.418 58 S N 2.898 118.658 115.700 0.100 0.000 2.439 58 S HA 0.279 4.745 4.470 -0.008 0.000 0.282 58 S C -0.539 174.065 174.600 0.007 0.000 1.170 58 S CA -0.350 57.878 58.200 0.047 0.000 1.054 58 S CB 0.149 63.409 63.200 0.099 0.000 0.956 58 S HN 0.491 nan 8.310 nan 0.000 0.490 59 T N 2.051 116.581 114.554 -0.040 0.000 2.841 59 T HA 0.712 5.058 4.350 -0.008 0.000 0.283 59 T C 0.182 174.844 174.700 -0.063 0.000 1.000 59 T CA -0.801 61.287 62.100 -0.021 0.000 0.977 59 T CB 1.476 70.341 68.868 -0.005 0.000 0.979 59 T HN 0.620 nan 8.240 nan 0.000 0.446 60 G N 2.037 110.854 108.800 0.028 0.000 2.320 60 G HA2 0.569 4.525 3.960 -0.008 0.000 0.300 60 G HA3 0.569 4.525 3.960 -0.008 0.000 0.300 60 G C -0.667 174.358 174.900 0.209 0.000 1.126 60 G CA -0.726 44.415 45.100 0.067 0.000 0.896 60 G HN 0.683 nan 8.290 nan 0.000 0.436 61 L N 2.858 124.158 121.223 0.128 0.000 2.637 61 L HA 0.416 4.751 4.340 -0.008 0.000 0.241 61 L C 0.240 177.183 176.870 0.121 0.000 1.398 61 L CA -0.414 54.508 54.840 0.137 0.000 0.895 61 L CB 0.255 42.348 42.059 0.056 0.000 1.183 61 L HN 0.579 nan 8.230 nan 0.000 0.497 62 N N 1.694 120.490 118.700 0.160 0.000 3.050 62 N HA -0.144 4.591 4.740 -0.008 0.000 0.249 62 N C 1.011 176.574 175.510 0.088 0.000 1.096 62 N CA 0.945 54.061 53.050 0.110 0.000 0.669 62 N CB -0.817 37.719 38.487 0.081 0.000 1.013 62 N HN 0.784 nan 8.380 nan 0.000 0.569 63 G N -0.537 108.326 108.800 0.104 0.000 2.412 63 G HA2 -0.387 3.568 3.960 -0.008 0.000 0.252 63 G HA3 -0.387 3.568 3.960 -0.008 0.000 0.252 63 G C 0.275 175.301 174.900 0.210 0.000 1.038 63 G CA 0.832 46.024 45.100 0.154 0.000 0.628 63 G HN 0.437 nan 8.290 nan 0.000 0.531 64 R N 1.219 121.788 120.500 0.114 0.000 2.438 64 R HA 0.546 4.881 4.340 -0.008 0.000 0.287 64 R C -0.042 176.251 176.300 -0.012 0.000 1.077 64 R CA 0.001 56.137 56.100 0.060 0.000 1.034 64 R CB 1.006 31.326 30.300 0.033 0.000 0.993 64 R HN 0.253 nan 8.270 nan 0.000 0.459 65 S N 1.253 116.903 115.700 -0.083 0.000 2.457 65 S HA 0.366 4.831 4.470 -0.008 0.000 0.289 65 S C -0.095 174.436 174.600 -0.115 0.000 1.163 65 S CA -0.572 57.505 58.200 -0.205 0.000 1.078 65 S CB 1.134 64.142 63.200 -0.320 0.000 0.987 65 S HN 0.633 nan 8.310 nan 0.000 0.482 66 S N 2.737 118.364 115.700 -0.121 0.000 2.634 66 S HA 0.731 5.197 4.470 -0.008 0.000 0.296 66 S C -0.888 173.620 174.600 -0.153 0.000 1.104 66 S CA -0.949 57.175 58.200 -0.127 0.000 0.920 66 S CB 0.864 64.002 63.200 -0.104 0.000 1.111 66 S HN 0.448 nan 8.310 nan 0.000 0.493 67 I N 1.193 121.626 120.570 -0.230 0.000 2.474 67 I HA 0.600 4.765 4.170 -0.008 0.000 0.294 67 I C 0.096 176.090 176.117 -0.205 0.000 1.005 67 I CA -0.514 60.633 61.300 -0.255 0.000 1.113 67 I CB 1.709 39.383 38.000 -0.543 0.000 1.289 67 I HN 0.801 nan 8.210 nan 0.000 0.436 68 R N 3.726 124.154 120.500 -0.120 0.000 2.584 68 R HA 0.352 4.687 4.340 -0.008 0.000 0.276 68 R C -1.136 175.075 176.300 -0.148 0.000 1.046 68 R CA -0.816 55.212 56.100 -0.120 0.000 0.906 68 R CB 2.565 32.807 30.300 -0.097 0.000 1.215 68 R HN 0.633 nan 8.270 nan 0.000 0.449 69 K N 3.764 124.018 120.400 -0.244 0.000 2.263 69 K HA 0.355 4.671 4.320 -0.008 0.000 0.272 69 K C -1.304 175.072 176.600 -0.373 0.000 1.033 69 K CA -0.487 55.491 56.287 -0.515 0.000 0.884 69 K CB 1.390 33.581 32.500 -0.515 0.000 1.107 69 K HN 0.255 nan 8.250 nan 0.000 0.460 70 V N 3.698 123.427 119.914 -0.308 0.000 2.459 70 V HA 0.089 4.204 4.120 -0.008 0.000 0.295 70 V C -0.311 175.715 176.094 -0.113 0.000 1.029 70 V CA -0.914 61.309 62.300 -0.128 0.000 0.874 70 V CB 1.510 33.361 31.823 0.047 0.000 0.985 70 V HN 0.870 nan 8.190 nan 0.000 0.438 71 D N 3.057 123.406 120.400 -0.085 0.000 2.417 71 D HA 0.125 4.760 4.640 -0.008 0.000 0.250 71 D C 1.055 177.212 176.300 -0.238 0.000 1.166 71 D CA 0.189 54.139 54.000 -0.083 0.000 0.881 71 D CB 0.745 41.512 40.800 -0.056 0.000 1.164 71 D HN 0.450 nan 8.370 nan 0.000 0.467 72 I N 2.762 123.026 120.570 -0.511 0.000 2.142 72 I HA -0.212 3.953 4.170 -0.008 0.000 0.240 72 I C 2.117 177.914 176.117 -0.533 0.000 1.078 72 I CA 1.092 61.871 61.300 -0.868 0.000 1.343 72 I CB -0.196 37.015 38.000 -1.315 0.000 1.046 72 I HN 0.583 nan 8.210 nan 0.000 0.405 73 E N 0.563 120.532 120.200 -0.384 0.000 2.072 73 E HA -0.191 4.155 4.350 -0.008 0.000 0.191 73 E C 2.224 178.821 176.600 -0.006 0.000 0.985 73 E CA 1.724 58.033 56.400 -0.151 0.000 0.801 73 E CB 0.064 29.706 29.700 -0.098 0.000 0.750 73 E HN 0.485 nan 8.360 nan 0.000 0.452 74 S N -1.698 113.977 115.700 -0.042 0.000 2.478 74 S HA 0.131 4.597 4.470 -0.008 0.000 0.222 74 S C 1.798 176.407 174.600 0.015 0.000 1.008 74 S CA 0.552 58.749 58.200 -0.005 0.000 0.928 74 S CB 0.433 63.618 63.200 -0.025 0.000 0.781 74 S HN 0.428 nan 8.310 nan 0.000 0.518 75 G N 1.274 110.085 108.800 0.018 0.000 2.189 75 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.267 75 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.267 75 G C 0.072 174.969 174.900 -0.006 0.000 0.975 75 G CA 0.642 45.774 45.100 0.053 0.000 0.644 75 G HN 0.629 nan 8.290 nan 0.000 0.537 76 K N 0.562 120.944 120.400 -0.031 0.000 2.168 76 K HA 0.487 4.803 4.320 -0.008 0.000 0.258 76 K C 0.386 176.944 176.600 -0.069 0.000 1.010 76 K CA 0.133 56.389 56.287 -0.052 0.000 0.929 76 K CB 0.508 32.979 32.500 -0.049 0.000 0.998 76 K HN 0.069 nan 8.250 nan 0.000 0.479 77 T N 2.294 116.799 114.554 -0.082 0.000 2.780 77 T HA 0.138 4.484 4.350 -0.008 0.000 0.294 77 T C 0.610 175.239 174.700 -0.118 0.000 0.949 77 T CA -0.421 61.616 62.100 -0.105 0.000 1.074 77 T CB 0.635 69.443 68.868 -0.099 0.000 0.910 77 T HN 0.246 nan 8.240 nan 0.000 0.501 78 L N 2.457 123.582 121.223 -0.164 0.000 2.515 78 L HA 0.394 4.729 4.340 -0.008 0.000 0.223 78 L C 0.745 177.511 176.870 -0.174 0.000 1.079 78 L CA 1.041 55.773 54.840 -0.180 0.000 0.857 78 L CB -0.309 41.589 42.059 -0.267 0.000 1.050 78 L HN 0.655 nan 8.230 nan 0.000 0.476 79 Q N 0.045 119.740 119.800 -0.176 0.000 2.574 79 Q HA 0.382 4.717 4.340 -0.008 0.000 0.265 79 Q C -1.922 173.993 176.000 -0.142 0.000 0.975 79 Q CA -0.472 55.242 55.803 -0.148 0.000 0.923 79 Q CB 1.576 30.219 28.738 -0.158 0.000 1.518 79 Q HN 0.278 nan 8.270 nan 0.000 0.401 80 Q N 3.275 122.999 119.800 -0.126 0.000 2.391 80 Q HA 0.726 5.061 4.340 -0.008 0.000 0.279 80 Q C -1.129 174.785 176.000 -0.144 0.000 1.028 80 Q CA -0.894 54.825 55.803 -0.139 0.000 0.836 80 Q CB 2.101 30.768 28.738 -0.119 0.000 1.414 80 Q HN 0.664 nan 8.270 nan 0.000 0.397 81 I N -2.303 118.149 120.570 -0.197 0.000 2.797 81 I HA 0.666 4.831 4.170 -0.008 0.000 0.307 81 I C -0.721 175.297 176.117 -0.164 0.000 1.033 81 I CA -1.047 60.147 61.300 -0.177 0.000 1.071 81 I CB 2.303 40.163 38.000 -0.234 0.000 1.255 81 I HN 0.699 nan 8.210 nan 0.000 0.445 82 E N 2.534 122.673 120.200 -0.101 0.000 2.204 82 E HA 0.481 4.826 4.350 -0.008 0.000 0.276 82 E C -1.269 175.304 176.600 -0.045 0.000 0.974 82 E CA -0.905 55.453 56.400 -0.071 0.000 0.815 82 E CB 1.775 31.453 29.700 -0.037 0.000 1.119 82 E HN 0.400 nan 8.360 nan 0.000 0.393 83 L N 1.969 123.176 121.223 -0.027 0.000 2.418 83 L HA 0.292 4.627 4.340 -0.008 0.000 0.265 83 L C 0.872 177.804 176.870 0.102 0.000 1.143 83 L CA 0.355 55.218 54.840 0.038 0.000 0.809 83 L CB 0.932 43.039 42.059 0.079 0.000 1.124 83 L HN 0.595 nan 8.230 nan 0.000 0.456 84 G N 1.166 110.082 108.800 0.193 0.000 2.353 84 G HA2 0.102 4.058 3.960 -0.008 0.000 0.239 84 G HA3 0.102 4.058 3.960 -0.008 0.000 0.239 84 G C 0.790 175.706 174.900 0.028 0.000 1.295 84 G CA -0.326 44.844 45.100 0.116 0.000 0.884 84 G HN 0.826 nan 8.290 nan 0.000 0.537 85 K N 1.819 122.213 120.400 -0.009 0.000 2.206 85 K HA -0.279 4.037 4.320 -0.008 0.000 0.211 85 K C 2.084 178.650 176.600 -0.058 0.000 1.047 85 K CA 1.844 58.121 56.287 -0.017 0.000 0.933 85 K CB -0.131 32.358 32.500 -0.019 0.000 0.721 85 K HN 0.471 nan 8.250 nan 0.000 0.471 86 R N -0.398 119.965 120.500 -0.227 0.000 2.310 86 R HA 0.109 4.444 4.340 -0.008 0.000 0.202 86 R C -0.222 175.929 176.300 -0.248 0.000 0.933 86 R CA 0.028 55.963 56.100 -0.276 0.000 1.054 86 R CB 0.201 30.292 30.300 -0.349 0.000 0.985 86 R HN 0.267 nan 8.270 nan 0.000 0.489 87 Y N -0.791 119.608 120.300 0.166 0.000 2.323 87 Y HA 0.217 4.764 4.550 -0.005 0.000 0.331 87 Y C -0.397 175.658 175.900 0.257 0.000 1.092 87 Y CA -1.119 57.114 58.100 0.221 0.000 1.150 87 Y CB 0.986 39.608 38.460 0.270 0.000 1.200 87 Y HN -0.142 nan 8.280 nan 0.000 0.472 88 F N 2.549 122.711 119.950 0.353 0.000 2.332 88 F HA 0.536 5.059 4.527 -0.006 0.000 0.368 88 F C 0.698 176.672 175.800 0.291 0.000 1.110 88 F CA -0.915 57.250 58.000 0.276 0.000 1.087 88 F CB 0.529 39.695 39.000 0.277 0.000 1.235 88 F HN 0.614 nan 8.300 nan 0.000 0.470 89 G N 5.406 114.075 108.800 -0.218 0.000 2.340 89 G HA2 0.284 4.240 3.960 -0.008 0.000 0.245 89 G HA3 0.284 4.240 3.960 -0.008 0.000 0.245 89 G C -0.143 174.711 174.900 -0.077 0.000 1.294 89 G CA -0.288 44.778 45.100 -0.056 0.000 0.896 89 G HN 0.643 nan 8.290 nan 0.000 0.522 90 E N 1.348 121.637 120.200 0.148 0.000 3.995 90 E HA 0.344 4.690 4.350 -0.008 0.000 0.227 90 E C 1.175 177.890 176.600 0.191 0.000 0.888 90 E CA -0.474 56.020 56.400 0.157 0.000 1.376 90 E CB -0.376 29.468 29.700 0.240 0.000 1.869 90 E HN 0.547 nan 8.360 nan 0.000 0.399 91 G N 1.593 110.525 108.800 0.221 0.000 2.321 91 G HA2 0.337 4.293 3.960 -0.008 0.000 0.237 91 G HA3 0.337 4.293 3.960 -0.008 0.000 0.237 91 G C 0.302 175.370 174.900 0.280 0.000 1.282 91 G CA 0.256 45.496 45.100 0.235 0.000 0.886 91 G HN 0.307 nan 8.290 nan 0.000 0.528 92 I N -1.295 119.475 120.570 0.333 0.000 2.892 92 I HA 0.909 5.075 4.170 -0.008 0.000 0.306 92 I C -0.398 175.984 176.117 0.441 0.000 1.078 92 I CA -1.098 60.456 61.300 0.422 0.000 1.032 92 I CB 2.609 40.912 38.000 0.504 0.000 1.229 92 I HN 0.535 nan 8.210 nan 0.000 0.435 93 S N 1.608 117.475 115.700 0.278 0.000 2.552 93 S HA 0.293 4.758 4.470 -0.008 0.000 0.272 93 S C -1.774 172.531 174.600 -0.490 0.000 1.150 93 S CA -0.779 57.318 58.200 -0.172 0.000 0.849 93 S CB 1.463 64.696 63.200 0.055 0.000 1.113 93 S HN 0.944 nan 8.310 nan 0.000 0.458 94 D N 1.825 121.597 120.400 -1.047 0.000 2.329 94 D HA 0.237 4.873 4.640 -0.008 0.000 0.246 94 D C -0.658 175.461 176.300 -0.302 0.000 1.111 94 D CA -0.364 53.265 54.000 -0.618 0.000 0.941 94 D CB 0.853 41.259 40.800 -0.657 0.000 1.169 94 D HN 0.576 nan 8.370 nan 0.000 0.441 95 W N 2.226 123.282 121.300 -0.406 0.000 2.957 95 W HA 0.149 4.805 4.660 -0.007 0.000 0.327 95 W C -0.041 176.318 176.519 -0.267 0.000 1.039 95 W CA -0.651 56.435 57.345 -0.432 0.000 1.257 95 W CB 0.590 29.837 29.460 -0.355 0.000 1.238 95 W HN 0.719 nan 8.180 nan 0.000 0.406 96 K N 1.615 121.551 120.400 -0.773 0.000 2.554 96 K HA -0.317 3.998 4.320 -0.008 0.000 0.167 96 K C 0.814 177.271 176.600 -0.239 0.000 0.814 96 K CA 2.520 58.509 56.287 -0.498 0.000 0.416 96 K CB -1.323 30.898 32.500 -0.464 0.000 0.752 96 K HN 0.600 nan 8.250 nan 0.000 0.770 97 D N 2.439 122.757 120.400 -0.137 0.000 2.388 97 D HA 0.125 4.761 4.640 -0.008 0.000 0.221 97 D C -0.265 176.029 176.300 -0.011 0.000 1.133 97 D CA 0.290 54.254 54.000 -0.061 0.000 0.831 97 D CB 0.256 41.034 40.800 -0.037 0.000 0.962 97 D HN 0.241 nan 8.370 nan 0.000 0.502 98 K N 0.188 120.585 120.400 -0.005 0.000 2.340 98 K HA 0.577 4.892 4.320 -0.008 0.000 0.244 98 K C -0.415 176.225 176.600 0.067 0.000 0.973 98 K CA -0.838 55.490 56.287 0.069 0.000 0.828 98 K CB 2.737 35.303 32.500 0.110 0.000 1.226 98 K HN -0.078 nan 8.250 nan 0.000 0.437 99 I N 2.205 122.888 120.570 0.187 0.000 2.336 99 I HA 0.241 4.406 4.170 -0.008 0.000 0.292 99 I C -0.503 175.857 176.117 0.405 0.000 0.991 99 I CA -1.087 60.389 61.300 0.293 0.000 1.227 99 I CB 1.517 39.757 38.000 0.400 0.000 1.366 99 I HN 0.151 nan 8.210 nan 0.000 0.466 100 V N 4.912 125.004 119.914 0.296 0.000 2.532 100 V HA 0.788 4.904 4.120 -0.008 0.000 0.295 100 V C 0.487 176.827 176.094 0.409 0.000 1.041 100 V CA -0.438 62.026 62.300 0.273 0.000 0.926 100 V CB 1.544 33.435 31.823 0.115 0.000 0.992 100 V HN 0.928 nan 8.190 nan 0.000 0.457 101 G N 3.276 112.333 108.800 0.430 0.000 2.620 101 G HA2 0.715 4.670 3.960 -0.008 0.000 0.301 101 G HA3 0.715 4.670 3.960 -0.008 0.000 0.301 101 G C -1.374 173.720 174.900 0.323 0.000 1.347 101 G CA -0.712 44.686 45.100 0.497 0.000 0.971 101 G HN 0.577 nan 8.290 nan 0.000 0.488 102 L N 0.663 122.057 121.223 0.286 0.000 2.358 102 L HA 0.721 5.056 4.340 -0.008 0.000 0.268 102 L C 0.803 177.856 176.870 0.304 0.000 1.032 102 L CA -0.903 54.074 54.840 0.227 0.000 0.805 102 L CB 2.238 44.409 42.059 0.186 0.000 1.253 102 L HN 0.708 nan 8.230 nan 0.000 0.452 103 T N -4.192 110.567 114.554 0.341 0.000 2.932 103 T HA 0.194 4.539 4.350 -0.008 0.000 0.289 103 T C 0.250 175.233 174.700 0.472 0.000 1.039 103 T CA -0.686 61.635 62.100 0.368 0.000 1.024 103 T CB 1.856 70.893 68.868 0.282 0.000 1.090 103 T HN 0.674 nan 8.240 nan 0.000 0.496 104 W N 1.776 123.250 121.300 0.290 0.000 2.380 104 W HA 0.157 4.815 4.660 -0.003 0.000 0.317 104 W C 1.455 178.103 176.519 0.214 0.000 1.196 104 W CA 1.242 58.739 57.345 0.253 0.000 1.307 104 W CB -0.099 29.499 29.460 0.229 0.000 1.157 104 W HN 0.602 nan 8.180 nan 0.000 0.483 105 K N -0.468 119.985 120.400 0.089 0.000 2.440 105 K HA 0.162 4.477 4.320 -0.008 0.000 0.207 105 K C 1.190 177.750 176.600 -0.067 0.000 1.112 105 K CA 0.050 56.248 56.287 -0.148 0.000 1.036 105 K CB -0.053 32.232 32.500 -0.360 0.000 0.935 105 K HN 0.278 nan 8.250 nan 0.000 0.564 106 N N 1.212 119.925 118.700 0.021 0.000 2.396 106 N HA -0.081 4.654 4.740 -0.008 0.000 0.180 106 N C 1.186 176.564 175.510 -0.220 0.000 1.028 106 N CA 1.176 54.217 53.050 -0.015 0.000 0.893 106 N CB 0.276 38.870 38.487 0.178 0.000 0.967 106 N HN 0.330 nan 8.380 nan 0.000 0.440 107 G N 1.001 109.537 108.800 -0.439 0.000 2.155 107 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.257 107 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.257 107 G C -0.304 173.954 174.900 -1.070 0.000 0.983 107 G CA 0.129 44.672 45.100 -0.929 0.000 0.676 107 G HN 0.292 nan 8.290 nan 0.000 0.528 108 L N 0.946 121.713 121.223 -0.761 0.000 2.329 108 L HA 0.854 5.189 4.340 -0.008 0.000 0.279 108 L C 0.632 176.988 176.870 -0.857 0.000 1.014 108 L CA -0.062 54.309 54.840 -0.781 0.000 0.814 108 L CB 1.586 43.234 42.059 -0.686 0.000 1.257 108 L HN 0.366 nan 8.230 nan 0.000 0.424 109 G N 2.821 110.854 108.800 -1.278 0.000 2.511 109 G HA2 0.666 4.621 3.960 -0.008 0.000 0.318 109 G HA3 0.666 4.621 3.960 -0.008 0.000 0.318 109 G C -1.532 172.553 174.900 -1.358 0.000 1.210 109 G CA -0.394 43.852 45.100 -1.422 0.000 0.969 109 G HN 0.375 nan 8.290 nan 0.000 0.484 110 F N -0.807 118.898 119.950 -0.408 0.000 2.593 110 F HA 0.637 5.158 4.527 -0.010 0.000 0.320 110 F C -0.085 175.422 175.800 -0.488 0.000 1.060 110 F CA -0.967 56.664 58.000 -0.614 0.000 0.940 110 F CB 2.809 41.012 39.000 -1.329 0.000 1.268 110 F HN 0.243 nan 8.300 nan 0.000 0.475 111 V N 1.671 121.403 119.914 -0.303 0.000 2.531 111 V HA 0.371 4.486 4.120 -0.008 0.000 0.301 111 V C -1.132 174.826 176.094 -0.228 0.000 1.034 111 V CA -0.922 61.292 62.300 -0.143 0.000 0.865 111 V CB 1.643 33.449 31.823 -0.028 0.000 0.995 111 V HN 0.632 nan 8.190 nan 0.000 0.424 112 W N 1.640 123.018 121.300 0.130 0.000 2.706 112 W HA 0.429 5.084 4.660 -0.009 0.000 0.346 112 W C 0.203 176.752 176.519 0.050 0.000 1.071 112 W CA -0.926 56.468 57.345 0.080 0.000 1.206 112 W CB 1.443 30.939 29.460 0.061 0.000 1.413 112 W HN 0.495 nan 8.180 nan 0.000 0.542 113 N N 2.251 121.112 118.700 0.269 0.000 2.440 113 N HA -0.042 4.694 4.740 -0.008 0.000 0.265 113 N C 1.057 176.650 175.510 0.139 0.000 1.239 113 N CA 0.151 53.296 53.050 0.158 0.000 0.909 113 N CB 0.990 39.547 38.487 0.116 0.000 1.066 113 N HN 0.415 nan 8.380 nan 0.000 0.474 114 I N 3.454 124.075 120.570 0.084 0.000 2.614 114 I HA -0.206 3.959 4.170 -0.008 0.000 0.258 114 I C 2.483 178.629 176.117 0.048 0.000 1.189 114 I CA 0.971 62.291 61.300 0.033 0.000 1.462 114 I CB 0.068 38.050 38.000 -0.030 0.000 1.092 114 I HN 0.551 nan 8.210 nan 0.000 0.442 115 R N 0.971 121.499 120.500 0.048 0.000 2.055 115 R HA -0.103 4.232 4.340 -0.008 0.000 0.226 115 R C 1.471 177.786 176.300 0.024 0.000 1.135 115 R CA 1.791 57.913 56.100 0.036 0.000 0.959 115 R CB -0.050 30.267 30.300 0.028 0.000 0.854 115 R HN 0.500 nan 8.270 nan 0.000 0.431 116 N N -0.208 118.512 118.700 0.033 0.000 2.184 116 N HA 0.032 4.767 4.740 -0.008 0.000 0.206 116 N C 0.397 175.919 175.510 0.021 0.000 1.151 116 N CA 0.031 53.093 53.050 0.020 0.000 0.878 116 N CB 0.161 38.663 38.487 0.025 0.000 1.014 116 N HN 0.207 nan 8.380 nan 0.000 0.512 117 L N -0.755 120.493 121.223 0.041 0.000 4.040 117 L HA -0.261 4.075 4.340 -0.008 0.000 0.410 117 L C 0.199 177.143 176.870 0.122 0.000 1.187 117 L CA 0.312 55.157 54.840 0.008 0.000 0.956 117 L CB -1.318 40.656 42.059 -0.141 0.000 2.022 117 L HN 0.381 nan 8.230 nan 0.000 0.897 118 R N 1.619 122.231 120.500 0.186 0.000 2.340 118 R HA 0.267 4.602 4.340 -0.008 0.000 0.300 118 R C 0.453 176.952 176.300 0.332 0.000 1.069 118 R CA -0.326 55.901 56.100 0.211 0.000 0.984 118 R CB 0.913 31.284 30.300 0.119 0.000 1.003 118 R HN 0.245 nan 8.270 nan 0.000 0.459 119 Q N 2.880 122.886 119.800 0.343 0.000 2.361 119 Q HA 0.044 4.379 4.340 -0.008 0.000 0.276 119 Q C -0.486 175.557 176.000 0.072 0.000 1.022 119 Q CA -0.076 55.809 55.803 0.136 0.000 0.898 119 Q CB 1.234 30.005 28.738 0.054 0.000 1.246 119 Q HN 0.614 nan 8.270 nan 0.000 0.410 120 V N 3.283 123.204 119.914 0.012 0.000 3.350 120 V HA 0.290 4.405 4.120 -0.008 0.000 0.246 120 V C 0.242 176.341 176.094 0.008 0.000 1.363 120 V CA 0.387 62.703 62.300 0.026 0.000 1.162 120 V CB 0.837 32.684 31.823 0.040 0.000 0.947 120 V HN 0.826 nan 8.190 nan 0.000 0.454 121 R N -0.543 119.948 120.500 -0.015 0.000 2.710 121 R HA 0.614 4.949 4.340 -0.008 0.000 0.270 121 R C -1.512 174.787 176.300 -0.002 0.000 1.021 121 R CA -0.152 55.948 56.100 0.000 0.000 0.889 121 R CB 2.343 32.642 30.300 -0.000 0.000 1.243 121 R HN 0.237 nan 8.270 nan 0.000 0.464 122 S N 1.741 117.437 115.700 -0.007 0.000 2.599 122 S HA 0.777 5.243 4.470 -0.008 0.000 0.294 122 S C -1.267 173.346 174.600 0.021 0.000 1.094 122 S CA -0.717 57.400 58.200 -0.140 0.000 0.931 122 S CB 1.300 64.367 63.200 -0.223 0.000 1.093 122 S HN 0.488 nan 8.310 nan 0.000 0.488 123 F N -1.095 118.694 119.950 -0.269 0.000 2.711 123 F HA 0.675 5.200 4.527 -0.005 0.000 0.313 123 F C -1.113 174.601 175.800 -0.143 0.000 1.141 123 F CA -1.106 56.801 58.000 -0.155 0.000 0.941 123 F CB 1.153 40.093 39.000 -0.101 0.000 1.349 123 F HN 0.333 nan 8.300 nan 0.000 0.464 124 N N 0.465 119.164 118.700 -0.002 0.000 2.319 124 N HA 0.543 5.278 4.740 -0.008 0.000 0.305 124 N C -1.765 173.772 175.510 0.046 0.000 1.103 124 N CA -0.455 52.497 53.050 -0.163 0.000 0.815 124 N CB 2.509 40.921 38.487 -0.125 0.000 1.288 124 N HN 0.849 nan 8.380 nan 0.000 0.493 125 Y N -1.983 118.265 120.300 -0.087 0.000 2.655 125 Y HA 0.482 5.029 4.550 -0.005 0.000 0.336 125 Y C -1.151 174.727 175.900 -0.036 0.000 1.154 125 Y CA -1.249 56.840 58.100 -0.018 0.000 1.055 125 Y CB 0.751 39.227 38.460 0.026 0.000 1.295 125 Y HN 0.177 nan 8.280 nan 0.000 0.465 126 D N 0.650 121.138 120.400 0.146 0.000 2.283 126 D HA 0.489 5.124 4.640 -0.008 0.000 0.248 126 D C 0.669 177.046 176.300 0.128 0.000 1.072 126 D CA 1.369 55.402 54.000 0.055 0.000 0.929 126 D CB 1.459 42.284 40.800 0.042 0.000 1.182 126 D HN 1.143 nan 8.370 nan 0.000 0.433 127 G N 1.547 110.370 108.800 0.038 0.000 2.632 127 G HA2 -0.200 3.756 3.960 -0.008 0.000 0.224 127 G HA3 -0.200 3.756 3.960 -0.008 0.000 0.224 127 G C -0.499 174.469 174.900 0.113 0.000 1.341 127 G CA -0.600 44.535 45.100 0.058 0.000 0.880 127 G HN 0.527 nan 8.290 nan 0.000 0.566 128 E N -0.210 120.080 120.200 0.149 0.000 2.283 128 E HA 0.533 4.878 4.350 -0.008 0.000 0.267 128 E C 0.391 177.241 176.600 0.416 0.000 1.045 128 E CA -0.142 56.422 56.400 0.274 0.000 0.884 128 E CB 1.474 31.371 29.700 0.328 0.000 1.106 128 E HN 0.904 nan 8.360 nan 0.000 0.408 129 G N 1.115 110.259 108.800 0.574 0.000 2.437 129 G HA2 0.277 4.232 3.960 -0.008 0.000 0.315 129 G HA3 0.277 4.232 3.960 -0.008 0.000 0.315 129 G C -0.827 174.492 174.900 0.698 0.000 1.210 129 G CA -0.442 44.942 45.100 0.472 0.000 0.943 129 G HN 0.494 nan 8.290 nan 0.000 0.471 130 W N 2.741 124.127 121.300 0.142 0.000 3.276 130 W HA 0.455 5.109 4.660 -0.011 0.000 0.266 130 W C 1.361 177.931 176.519 0.085 0.000 0.994 130 W CA 0.663 58.073 57.345 0.109 0.000 2.135 130 W CB -0.511 28.985 29.460 0.061 0.000 1.240 130 W HN 0.649 nan 8.180 nan 0.000 0.550 131 G N 0.505 109.506 108.800 0.336 0.000 2.491 131 G HA2 0.576 4.531 3.960 -0.008 0.000 0.327 131 G HA3 0.576 4.531 3.960 -0.008 0.000 0.327 131 G C -1.993 172.995 174.900 0.146 0.000 1.189 131 G CA -0.419 44.814 45.100 0.220 0.000 0.956 131 G HN 0.068 nan 8.290 nan 0.000 0.491 132 L N -0.133 121.178 121.223 0.148 0.000 2.588 132 L HA 0.698 5.034 4.340 -0.008 0.000 0.263 132 L C -0.112 176.839 176.870 0.135 0.000 0.935 132 L CA -0.201 54.705 54.840 0.109 0.000 0.891 132 L CB 2.026 44.161 42.059 0.126 0.000 1.318 132 L HN 0.848 nan 8.230 nan 0.000 0.409 133 T N 1.450 116.061 114.554 0.094 0.000 2.572 133 T HA 0.807 5.152 4.350 -0.008 0.000 0.274 133 T C -1.738 173.037 174.700 0.125 0.000 0.949 133 T CA 0.342 62.511 62.100 0.116 0.000 1.126 133 T CB 0.839 69.778 68.868 0.120 0.000 1.478 133 T HN 1.030 nan 8.240 nan 0.000 0.492 134 H N 0.020 119.102 119.070 0.020 0.000 3.042 134 H HA 0.707 5.258 4.556 -0.008 0.000 0.346 134 H C -0.690 174.466 175.328 -0.286 0.000 1.294 134 H CA -0.882 55.135 56.048 -0.051 0.000 1.141 134 H CB 0.575 30.406 29.762 0.115 0.000 1.872 134 H HN 0.661 nan 8.280 nan 0.000 0.541 135 N N 0.391 118.837 118.700 -0.423 0.000 3.124 135 N HA 0.192 4.927 4.740 -0.008 0.000 0.350 135 N C -0.092 175.323 175.510 -0.158 0.000 1.411 135 N CA -0.511 51.966 53.050 -0.955 0.000 0.729 135 N CB -0.079 37.332 38.487 -1.793 0.000 1.379 135 N HN 0.622 nan 8.380 nan 0.000 0.599 136 D N -1.035 119.250 120.400 -0.192 0.000 2.269 136 D HA -0.030 4.605 4.640 -0.008 0.000 0.208 136 D C 0.984 177.336 176.300 0.087 0.000 0.963 136 D CA 1.283 55.271 54.000 -0.020 0.000 0.864 136 D CB 0.081 40.851 40.800 -0.051 0.000 0.936 136 D HN 0.503 nan 8.370 nan 0.000 0.505 137 Q N -1.334 118.435 119.800 -0.051 0.000 2.402 137 Q HA 0.151 4.487 4.340 -0.008 0.000 0.231 137 Q C -0.454 175.182 176.000 -0.605 0.000 0.888 137 Q CA 0.408 56.004 55.803 -0.345 0.000 0.938 137 Q CB 0.675 28.935 28.738 -0.795 0.000 1.086 137 Q HN 0.204 nan 8.270 nan 0.000 0.543 138 Y N -0.571 119.712 120.300 -0.029 0.000 2.512 138 Y HA 0.458 5.004 4.550 -0.008 0.000 0.348 138 Y C -0.656 175.089 175.900 -0.258 0.000 0.990 138 Y CA -1.407 56.581 58.100 -0.187 0.000 1.033 138 Y CB 1.214 39.712 38.460 0.064 0.000 1.259 138 Y HN -0.135 nan 8.280 nan 0.000 0.461 139 L N 4.044 125.137 121.223 -0.216 0.000 2.397 139 L HA 0.388 4.723 4.340 -0.008 0.000 0.271 139 L C -0.604 176.178 176.870 -0.147 0.000 1.148 139 L CA 0.146 54.880 54.840 -0.178 0.000 0.825 139 L CB 0.361 42.246 42.059 -0.289 0.000 1.117 139 L HN 0.470 nan 8.230 nan 0.000 0.456 140 I N 4.768 125.243 120.570 -0.159 0.000 2.447 140 I HA 0.428 4.593 4.170 -0.008 0.000 0.287 140 I C -0.275 175.737 176.117 -0.175 0.000 1.023 140 I CA -0.438 60.675 61.300 -0.313 0.000 1.083 140 I CB 1.712 39.471 38.000 -0.402 0.000 1.245 140 I HN 0.610 nan 8.210 nan 0.000 0.434 141 M N 5.183 124.673 119.600 -0.184 0.000 2.464 141 M HA 0.732 5.207 4.480 -0.008 0.000 0.308 141 M C -0.966 175.283 176.300 -0.085 0.000 1.127 141 M CA -0.239 55.001 55.300 -0.100 0.000 0.913 141 M CB 2.438 34.964 32.600 -0.124 0.000 1.689 141 M HN 0.564 nan 8.290 nan 0.000 0.445 142 S N 0.629 116.312 115.700 -0.027 0.000 2.704 142 S HA 0.747 5.212 4.470 -0.008 0.000 0.305 142 S C -0.663 173.879 174.600 -0.097 0.000 1.107 142 S CA -0.274 57.894 58.200 -0.054 0.000 0.993 142 S CB 1.648 64.850 63.200 0.003 0.000 1.110 142 S HN 0.849 nan 8.310 nan 0.000 0.534 143 D N -2.488 117.707 120.400 -0.341 0.000 2.783 143 D HA 0.286 4.922 4.640 -0.008 0.000 0.306 143 D C 1.007 176.380 176.300 -1.545 0.000 1.633 143 D CA 0.085 53.672 54.000 -0.687 0.000 0.796 143 D CB -0.443 40.196 40.800 -0.268 0.000 1.230 143 D HN 1.191 nan 8.370 nan 0.000 0.441 144 G N 0.276 108.023 108.800 -1.755 0.000 2.234 144 G HA2 -0.311 3.645 3.960 -0.008 0.000 0.260 144 G HA3 -0.311 3.645 3.960 -0.008 0.000 0.260 144 G C 0.636 175.138 174.900 -0.664 0.000 0.987 144 G CA 0.878 44.816 45.100 -1.935 0.000 0.625 144 G HN 0.974 nan 8.290 nan 0.000 0.532 145 T N -2.074 112.209 114.554 -0.452 0.000 2.852 145 T HA 0.667 5.012 4.350 -0.008 0.000 0.281 145 T C -1.431 173.189 174.700 -0.133 0.000 0.993 145 T CA -0.765 61.215 62.100 -0.200 0.000 0.933 145 T CB 2.204 70.986 68.868 -0.144 0.000 1.187 145 T HN -0.072 nan 8.240 nan 0.000 0.559 146 P HA 0.229 nan 4.420 nan 0.000 0.245 146 P C -0.338 176.946 177.300 -0.027 0.000 1.212 146 P CA -0.046 63.035 63.100 -0.032 0.000 0.774 146 P CB 0.069 31.764 31.700 -0.009 0.000 0.999 147 V N 1.516 121.404 119.914 -0.043 0.000 2.350 147 V HA 0.174 4.289 4.120 -0.008 0.000 0.276 147 V C 0.000 176.076 176.094 -0.031 0.000 1.028 147 V CA -0.613 61.675 62.300 -0.022 0.000 0.860 147 V CB 1.131 32.942 31.823 -0.020 0.000 0.990 147 V HN -0.112 nan 8.190 nan 0.000 0.453 148 L N 6.291 127.516 121.223 0.004 0.000 2.289 148 L HA 0.541 4.877 4.340 -0.008 0.000 0.285 148 L C 0.322 177.197 176.870 0.007 0.000 1.049 148 L CA -0.219 54.608 54.840 -0.023 0.000 0.804 148 L CB 1.388 43.436 42.059 -0.019 0.000 1.195 148 L HN 0.545 nan 8.230 nan 0.000 0.428 149 R N 3.389 123.852 120.500 -0.062 0.000 2.229 149 R HA 0.436 4.772 4.340 -0.008 0.000 0.328 149 R C -1.072 175.156 176.300 -0.121 0.000 1.009 149 R CA -0.115 55.968 56.100 -0.028 0.000 0.864 149 R CB 0.671 30.941 30.300 -0.050 0.000 1.085 149 R HN 0.298 nan 8.270 nan 0.000 0.453 150 F N 4.007 123.863 119.950 -0.157 0.000 2.404 150 F HA 0.258 4.780 4.527 -0.008 0.000 0.358 150 F C -0.178 175.465 175.800 -0.262 0.000 1.120 150 F CA -0.762 57.089 58.000 -0.249 0.000 1.144 150 F CB 0.722 39.427 39.000 -0.493 0.000 1.133 150 F HN 0.085 nan 8.300 nan 0.000 0.495 151 L N 3.474 124.668 121.223 -0.048 0.000 2.325 151 L HA 0.248 4.583 4.340 -0.008 0.000 0.278 151 L C 0.088 176.962 176.870 0.007 0.000 1.023 151 L CA -0.865 53.929 54.840 -0.076 0.000 0.811 151 L CB 1.081 43.039 42.059 -0.168 0.000 1.249 151 L HN 0.497 nan 8.230 nan 0.000 0.431 152 D N 4.607 124.998 120.400 -0.015 0.000 2.358 152 D HA 0.060 4.695 4.640 -0.008 0.000 0.258 152 D C -1.761 174.373 176.300 -0.277 0.000 1.223 152 D CA -1.164 52.814 54.000 -0.037 0.000 0.886 152 D CB 1.823 42.610 40.800 -0.022 0.000 1.120 152 D HN 0.284 nan 8.370 nan 0.000 0.482 153 P HA -0.073 nan 4.420 nan 0.000 0.222 153 P C 0.693 177.706 177.300 -0.478 0.000 1.147 153 P CA 0.969 63.595 63.100 -0.790 0.000 0.790 153 P CB 0.473 31.286 31.700 -1.478 0.000 0.780 154 E N -0.505 119.525 120.200 -0.283 0.000 2.045 154 E HA -0.067 4.279 4.350 -0.008 0.000 0.190 154 E C 2.136 178.633 176.600 -0.171 0.000 0.968 154 E CA 1.334 57.630 56.400 -0.173 0.000 0.813 154 E CB -0.256 29.390 29.700 -0.091 0.000 0.780 154 E HN 0.229 nan 8.360 nan 0.000 0.455 155 S N 0.617 116.227 115.700 -0.149 0.000 2.453 155 S HA -0.039 4.426 4.470 -0.008 0.000 0.231 155 S C 1.093 175.581 174.600 -0.187 0.000 1.005 155 S CA 0.171 58.295 58.200 -0.126 0.000 0.949 155 S CB -0.309 62.845 63.200 -0.076 0.000 0.774 155 S HN 0.329 nan 8.310 nan 0.000 0.510 156 L N 1.861 122.911 121.223 -0.289 0.000 3.677 156 L HA -0.151 4.184 4.340 -0.008 0.000 0.464 156 L C 0.131 176.894 176.870 -0.178 0.000 1.278 156 L CA 0.473 55.060 54.840 -0.421 0.000 0.806 156 L CB -2.434 39.108 42.059 -0.862 0.000 1.610 156 L HN 0.731 nan 8.230 nan 0.000 0.867 157 T N -3.036 111.456 114.554 -0.103 0.000 2.903 157 T HA 0.751 5.097 4.350 -0.008 0.000 0.299 157 T C -2.794 171.884 174.700 -0.036 0.000 1.093 157 T CA -1.933 60.153 62.100 -0.024 0.000 1.002 157 T CB 2.915 71.778 68.868 -0.009 0.000 1.127 157 T HN -0.052 nan 8.240 nan 0.000 0.488 158 P HA 0.205 nan 4.420 nan 0.000 0.271 158 P C 0.928 178.200 177.300 -0.046 0.000 1.216 158 P CA -0.393 62.689 63.100 -0.030 0.000 0.776 158 P CB 1.143 32.838 31.700 -0.009 0.000 0.881 159 V N 0.471 120.331 119.914 -0.090 0.000 3.572 159 V HA 0.396 4.512 4.120 -0.008 0.000 0.260 159 V C 0.716 176.718 176.094 -0.154 0.000 1.324 159 V CA 0.483 62.716 62.300 -0.112 0.000 1.068 159 V CB 0.034 31.800 31.823 -0.095 0.000 0.837 159 V HN 0.383 nan 8.190 nan 0.000 0.450 160 R N 0.692 121.083 120.500 -0.182 0.000 2.774 160 R HA 0.655 4.990 4.340 -0.008 0.000 0.272 160 R C -1.141 175.144 176.300 -0.026 0.000 1.000 160 R CA 0.458 56.443 56.100 -0.191 0.000 0.906 160 R CB 2.460 32.486 30.300 -0.457 0.000 1.227 160 R HN 0.540 nan 8.270 nan 0.000 0.468 161 T N -0.124 114.426 114.554 -0.006 0.000 2.906 161 T HA 0.678 5.023 4.350 -0.008 0.000 0.295 161 T C 0.122 174.868 174.700 0.076 0.000 1.075 161 T CA -0.851 61.308 62.100 0.097 0.000 1.005 161 T CB 1.531 70.427 68.868 0.046 0.000 1.136 161 T HN 0.556 nan 8.240 nan 0.000 0.498 162 I N -1.389 119.278 120.570 0.161 0.000 2.892 162 I HA 0.761 4.926 4.170 -0.008 0.000 0.306 162 I C -0.859 175.303 176.117 0.075 0.000 1.078 162 I CA -1.068 60.296 61.300 0.106 0.000 1.032 162 I CB 2.503 40.601 38.000 0.164 0.000 1.229 162 I HN 0.535 nan 8.210 nan 0.000 0.435 163 T N 3.490 118.070 114.554 0.044 0.000 2.771 163 T HA 0.473 4.819 4.350 -0.008 0.000 0.281 163 T C -0.196 174.521 174.700 0.028 0.000 0.982 163 T CA -0.436 61.681 62.100 0.028 0.000 0.978 163 T CB 1.688 70.565 68.868 0.015 0.000 0.930 163 T HN 0.393 nan 8.240 nan 0.000 0.447 164 V N 4.660 124.587 119.914 0.022 0.000 2.432 164 V HA 0.570 4.685 4.120 -0.008 0.000 0.275 164 V C 0.701 176.801 176.094 0.010 0.000 1.043 164 V CA -0.568 61.743 62.300 0.018 0.000 0.925 164 V CB 1.053 32.885 31.823 0.016 0.000 0.985 164 V HN 1.105 nan 8.190 nan 0.000 0.466 165 T N 2.177 116.733 114.554 0.003 0.000 2.876 165 T HA 0.864 5.210 4.350 -0.008 0.000 0.289 165 T C -0.557 174.126 174.700 -0.027 0.000 1.014 165 T CA -0.571 61.529 62.100 -0.000 0.000 0.986 165 T CB 2.023 70.895 68.868 0.006 0.000 1.021 165 T HN 0.969 nan 8.240 nan 0.000 0.458 166 A N 1.834 124.640 122.820 -0.023 0.000 2.365 166 A HA 0.679 4.994 4.320 -0.008 0.000 0.318 166 A C -0.176 177.382 177.584 -0.043 0.000 1.091 166 A CA -0.994 50.977 52.037 -0.110 0.000 0.763 166 A CB -0.125 18.833 19.000 -0.070 0.000 1.248 166 A HN 1.208 nan 8.150 nan 0.000 0.442 167 H N 0.967 120.041 119.070 0.006 0.000 2.041 167 H HA -0.164 4.387 4.556 -0.008 0.000 0.325 167 H C 1.550 176.881 175.328 0.006 0.000 0.902 167 H CA 1.632 57.683 56.048 0.005 0.000 1.073 167 H CB -1.493 28.271 29.762 0.004 0.000 1.583 167 H HN 2.087 nan 8.280 nan 0.000 0.331 168 G N -0.783 108.058 108.800 0.068 0.000 2.228 168 G HA2 -0.384 3.571 3.960 -0.008 0.000 0.270 168 G HA3 -0.384 3.571 3.960 -0.008 0.000 0.270 168 G C 0.314 175.243 174.900 0.048 0.000 0.976 168 G CA 0.630 45.761 45.100 0.051 0.000 0.636 168 G HN 0.565 nan 8.290 nan 0.000 0.542 169 E N 1.436 121.675 120.200 0.066 0.000 2.283 169 E HA 0.335 4.681 4.350 -0.008 0.000 0.278 169 E C 0.588 177.212 176.600 0.041 0.000 1.027 169 E CA -0.392 56.042 56.400 0.057 0.000 0.843 169 E CB 0.683 30.432 29.700 0.081 0.000 1.062 169 E HN 0.571 nan 8.360 nan 0.000 0.401 170 E N 1.716 121.935 120.200 0.032 0.000 2.415 170 E HA -0.016 4.330 4.350 -0.008 0.000 0.263 170 E C -0.300 176.318 176.600 0.030 0.000 0.995 170 E CA -0.025 56.390 56.400 0.025 0.000 0.915 170 E CB 0.613 30.325 29.700 0.019 0.000 0.951 170 E HN 0.087 nan 8.360 nan 0.000 0.449 171 L N 6.959 128.197 121.223 0.025 0.000 2.313 171 L HA 0.338 4.673 4.340 -0.008 0.000 0.273 171 L C -2.453 174.435 176.870 0.030 0.000 1.028 171 L CA -1.932 52.927 54.840 0.032 0.000 0.871 171 L CB 0.834 42.909 42.059 0.027 0.000 1.242 171 L HN 0.302 nan 8.230 nan 0.000 0.434 172 P HA 0.342 nan 4.420 nan 0.000 0.284 172 P C -0.731 176.615 177.300 0.076 0.000 1.292 172 P CA 0.048 63.165 63.100 0.029 0.000 0.800 172 P CB 0.845 32.569 31.700 0.040 0.000 1.188 173 E N -2.696 117.545 120.200 0.068 0.000 3.828 173 E HA -0.115 4.231 4.350 -0.008 0.000 0.329 173 E C -0.339 176.427 176.600 0.278 0.000 0.788 173 E CA 0.426 56.985 56.400 0.265 0.000 1.266 173 E CB -2.462 27.479 29.700 0.402 0.000 1.643 173 E HN 0.439 nan 8.360 nan 0.000 0.409 174 L N 1.057 122.325 121.223 0.076 0.000 2.462 174 L HA 0.151 4.486 4.340 -0.008 0.000 0.272 174 L C 1.426 178.439 176.870 0.238 0.000 1.166 174 L CA 0.390 55.301 54.840 0.118 0.000 0.880 174 L CB 0.136 42.210 42.059 0.026 0.000 1.142 174 L HN 0.044 nan 8.230 nan 0.000 0.473 175 N N 1.453 120.350 118.700 0.327 0.000 2.191 175 N HA 0.128 4.863 4.740 -0.008 0.000 0.183 175 N C -0.152 175.518 175.510 0.268 0.000 1.474 175 N CA -0.440 52.861 53.050 0.418 0.000 1.043 175 N CB 0.436 39.150 38.487 0.379 0.000 1.332 175 N HN 0.461 nan 8.380 nan 0.000 0.321 176 E N 0.962 121.287 120.200 0.208 0.000 2.415 176 E HA 0.101 4.447 4.350 -0.008 0.000 0.262 176 E C -0.598 176.111 176.600 0.182 0.000 1.038 176 E CA 0.297 56.810 56.400 0.189 0.000 0.921 176 E CB 0.358 30.159 29.700 0.168 0.000 0.950 176 E HN 0.311 nan 8.360 nan 0.000 0.438 177 L N 2.380 123.711 121.223 0.180 0.000 2.301 177 L HA 0.539 4.874 4.340 -0.008 0.000 0.264 177 L C -0.336 176.637 176.870 0.171 0.000 1.016 177 L CA -0.844 54.093 54.840 0.162 0.000 0.821 177 L CB 1.847 43.983 42.059 0.128 0.000 1.346 177 L HN 0.406 nan 8.230 nan 0.000 0.429 178 E N 0.500 120.784 120.200 0.140 0.000 2.347 178 E HA 0.164 4.509 4.350 -0.008 0.000 0.285 178 E C -1.929 174.652 176.600 -0.031 0.000 0.925 178 E CA -0.464 55.989 56.400 0.089 0.000 0.779 178 E CB 1.532 31.278 29.700 0.077 0.000 1.233 178 E HN 0.472 nan 8.360 nan 0.000 0.414 179 W N 6.835 128.003 121.300 -0.220 0.000 2.388 179 W HA 0.515 5.170 4.660 -0.008 0.000 0.308 179 W C -1.305 174.858 176.519 -0.593 0.000 1.263 179 W CA -0.376 56.786 57.345 -0.306 0.000 1.286 179 W CB 0.650 29.974 29.460 -0.226 0.000 1.294 179 W HN 0.302 nan 8.180 nan 0.000 0.493 180 V N 7.284 126.479 119.914 -1.197 0.000 2.443 180 V HA 0.029 4.144 4.120 -0.008 0.000 0.293 180 V C 0.084 175.422 176.094 -1.261 0.000 1.021 180 V CA -0.669 60.563 62.300 -1.779 0.000 0.848 180 V CB 1.313 31.528 31.823 -2.680 0.000 0.998 180 V HN 0.591 nan 8.190 nan 0.000 0.424 181 D N 4.461 124.402 120.400 -0.765 0.000 2.735 181 D HA -0.167 4.469 4.640 -0.008 0.000 0.235 181 D C 1.265 177.368 176.300 -0.328 0.000 1.175 181 D CA 2.036 55.837 54.000 -0.331 0.000 0.683 181 D CB -0.996 39.620 40.800 -0.306 0.000 1.008 181 D HN 1.508 nan 8.370 nan 0.000 0.416 182 G N 0.013 108.591 108.800 -0.371 0.000 2.184 182 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.264 182 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.264 182 G C 0.195 174.571 174.900 -0.874 0.000 0.975 182 G CA 0.667 45.541 45.100 -0.376 0.000 0.642 182 G HN 0.595 nan 8.290 nan 0.000 0.536 183 E N -0.975 118.512 120.200 -1.189 0.000 2.369 183 E HA 0.629 4.975 4.350 -0.008 0.000 0.270 183 E C -0.306 175.770 176.600 -0.873 0.000 0.909 183 E CA -1.134 54.756 56.400 -0.851 0.000 0.775 183 E CB 1.825 31.349 29.700 -0.293 0.000 1.270 183 E HN 0.196 nan 8.360 nan 0.000 0.445 184 I N 2.438 122.792 120.570 -0.360 0.000 2.301 184 I HA 0.202 4.367 4.170 -0.008 0.000 0.292 184 I C -0.726 175.497 176.117 0.177 0.000 1.046 184 I CA -0.366 60.900 61.300 -0.057 0.000 1.282 184 I CB 0.105 38.135 38.000 0.051 0.000 1.409 184 I HN 0.213 nan 8.210 nan 0.000 0.484 185 F N 5.050 124.886 119.950 -0.190 0.000 2.404 185 F HA 0.635 5.157 4.527 -0.008 0.000 0.345 185 F C 0.557 176.329 175.800 -0.047 0.000 1.110 185 F CA -1.167 56.749 58.000 -0.140 0.000 1.130 185 F CB 1.434 40.330 39.000 -0.175 0.000 1.129 185 F HN 0.409 nan 8.300 nan 0.000 0.500 186 A N 3.691 126.580 122.820 0.116 0.000 2.398 186 A HA 0.568 4.883 4.320 -0.008 0.000 0.301 186 A C -0.666 176.971 177.584 0.089 0.000 1.041 186 A CA -0.951 51.150 52.037 0.108 0.000 0.711 186 A CB 0.806 19.855 19.000 0.082 0.000 1.240 186 A HN 0.749 nan 8.150 nan 0.000 0.420 187 N N 0.149 118.925 118.700 0.125 0.000 2.492 187 N HA 0.376 5.112 4.740 -0.008 0.000 0.260 187 N C -0.577 175.036 175.510 0.172 0.000 1.215 187 N CA 0.225 53.352 53.050 0.129 0.000 0.923 187 N CB 1.149 39.725 38.487 0.148 0.000 1.092 187 N HN 0.338 nan 8.380 nan 0.000 0.448 188 V N 3.236 123.247 119.914 0.161 0.000 2.318 188 V HA 0.105 4.220 4.120 -0.008 0.000 0.271 188 V C -0.398 175.864 176.094 0.279 0.000 1.030 188 V CA -0.749 61.673 62.300 0.202 0.000 0.844 188 V CB -0.086 31.812 31.823 0.125 0.000 1.015 188 V HN 0.701 nan 8.190 nan 0.000 0.460 189 W N 6.244 127.650 121.300 0.176 0.000 2.385 189 W HA 0.114 4.768 4.660 -0.009 0.000 0.336 189 W C 1.074 177.668 176.519 0.126 0.000 1.351 189 W CA 0.243 57.685 57.345 0.162 0.000 1.295 189 W CB 0.009 29.619 29.460 0.249 0.000 1.239 189 W HN 0.807 nan 8.180 nan 0.000 0.565 190 Q N 1.409 121.051 119.800 -0.263 0.000 2.430 190 Q HA -0.202 4.134 4.340 -0.008 0.000 0.226 190 Q C 0.276 176.197 176.000 -0.132 0.000 0.681 190 Q CA 1.367 56.929 55.803 -0.402 0.000 1.295 190 Q CB -2.171 26.179 28.738 -0.647 0.000 1.294 190 Q HN 0.719 nan 8.270 nan 0.000 0.805 191 T N -3.215 111.328 114.554 -0.017 0.000 2.910 191 T HA 0.580 4.926 4.350 -0.008 0.000 0.287 191 T C 0.495 175.228 174.700 0.055 0.000 1.050 191 T CA -0.721 61.392 62.100 0.020 0.000 1.011 191 T CB 1.319 70.211 68.868 0.040 0.000 1.195 191 T HN 0.017 nan 8.240 nan 0.000 0.540 192 N N 0.469 119.206 118.700 0.062 0.000 2.320 192 N HA 0.263 4.998 4.740 -0.008 0.000 0.237 192 N C -0.641 174.905 175.510 0.061 0.000 1.129 192 N CA -0.101 52.998 53.050 0.082 0.000 0.854 192 N CB 0.333 38.875 38.487 0.092 0.000 1.083 192 N HN 0.493 nan 8.380 nan 0.000 0.504 193 K N 0.128 120.558 120.400 0.051 0.000 2.221 193 K HA 0.587 4.903 4.320 -0.008 0.000 0.243 193 K C -0.349 176.261 176.600 0.016 0.000 0.968 193 K CA -0.436 55.871 56.287 0.033 0.000 0.846 193 K CB 2.268 34.787 32.500 0.031 0.000 1.141 193 K HN -0.081 nan 8.250 nan 0.000 0.434 194 I N 2.175 122.727 120.570 -0.030 0.000 2.436 194 I HA 0.244 4.409 4.170 -0.008 0.000 0.289 194 I C -0.598 175.415 176.117 -0.173 0.000 1.010 194 I CA -1.236 60.014 61.300 -0.084 0.000 1.098 194 I CB 1.850 39.784 38.000 -0.110 0.000 1.266 194 I HN 0.302 nan 8.210 nan 0.000 0.434 195 V N 3.542 123.367 119.914 -0.149 0.000 2.567 195 V HA 0.581 4.697 4.120 -0.008 0.000 0.289 195 V C -0.106 175.799 176.094 -0.315 0.000 1.049 195 V CA -0.732 61.457 62.300 -0.186 0.000 0.969 195 V CB 1.191 32.964 31.823 -0.083 0.000 0.995 195 V HN 0.691 nan 8.190 nan 0.000 0.471 196 R N 4.741 125.014 120.500 -0.377 0.000 2.229 196 R HA 0.686 5.021 4.340 -0.008 0.000 0.332 196 R C -0.913 175.295 176.300 -0.153 0.000 0.989 196 R CA -0.405 55.472 56.100 -0.370 0.000 0.842 196 R CB 1.370 31.384 30.300 -0.476 0.000 1.119 196 R HN 0.752 nan 8.270 nan 0.000 0.456 197 I N 1.846 122.371 120.570 -0.075 0.000 2.362 197 I HA 0.097 4.262 4.170 -0.008 0.000 0.289 197 I C 0.099 176.192 176.117 -0.039 0.000 0.994 197 I CA -0.828 60.449 61.300 -0.039 0.000 1.158 197 I CB 1.528 39.528 38.000 0.000 0.000 1.315 197 I HN 0.460 nan 8.210 nan 0.000 0.451 198 D N 9.472 129.855 120.400 -0.028 0.000 2.451 198 D HA 0.016 4.651 4.640 -0.008 0.000 0.254 198 D C -1.417 174.915 176.300 0.053 0.000 1.204 198 D CA -1.335 52.660 54.000 -0.009 0.000 0.896 198 D CB 1.416 42.216 40.800 0.000 0.000 1.136 198 D HN 0.299 nan 8.370 nan 0.000 0.499 199 P HA -0.090 nan 4.420 nan 0.000 0.223 199 P C 1.103 178.526 177.300 0.206 0.000 1.151 199 P CA 0.678 63.950 63.100 0.286 0.000 0.787 199 P CB 0.570 32.560 31.700 0.484 0.000 0.788 200 E N 0.066 120.333 120.200 0.112 0.000 2.028 200 E HA -0.095 4.250 4.350 -0.008 0.000 0.190 200 E C 1.760 178.373 176.600 0.023 0.000 0.984 200 E CA 2.038 58.466 56.400 0.046 0.000 0.800 200 E CB 0.027 29.752 29.700 0.041 0.000 0.758 200 E HN 0.282 nan 8.360 nan 0.000 0.448 201 T N -4.225 110.348 114.554 0.032 0.000 3.015 201 T HA 0.258 4.604 4.350 -0.008 0.000 0.250 201 T C 1.462 176.179 174.700 0.029 0.000 1.057 201 T CA 0.639 62.751 62.100 0.020 0.000 1.066 201 T CB 0.849 69.724 68.868 0.012 0.000 0.959 201 T HN 0.305 nan 8.240 nan 0.000 0.488 202 G N 1.769 110.598 108.800 0.048 0.000 2.159 202 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.256 202 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.256 202 G C -0.038 174.874 174.900 0.021 0.000 0.977 202 G CA 0.095 45.226 45.100 0.052 0.000 0.652 202 G HN 0.661 nan 8.290 nan 0.000 0.531 203 K N 0.400 120.804 120.400 0.006 0.000 2.298 203 K HA 0.460 4.775 4.320 -0.008 0.000 0.280 203 K C 0.628 177.208 176.600 -0.033 0.000 1.032 203 K CA -0.563 55.715 56.287 -0.016 0.000 0.958 203 K CB 1.872 34.361 32.500 -0.018 0.000 0.978 203 K HN 0.021 nan 8.250 nan 0.000 0.472 204 V N 3.342 123.222 119.914 -0.057 0.000 2.479 204 V HA -0.051 4.065 4.120 -0.008 0.000 0.281 204 V C 1.499 177.544 176.094 -0.082 0.000 1.031 204 V CA 0.448 62.701 62.300 -0.077 0.000 1.038 204 V CB 0.703 32.467 31.823 -0.097 0.000 0.981 204 V HN 1.009 nan 8.190 nan 0.000 0.478 205 T N 0.992 115.505 114.554 -0.069 0.000 3.040 205 T HA 0.419 4.765 4.350 -0.008 0.000 0.250 205 T C 0.614 175.306 174.700 -0.015 0.000 1.058 205 T CA 0.407 62.481 62.100 -0.043 0.000 0.988 205 T CB 0.383 69.232 68.868 -0.031 0.000 0.993 205 T HN 0.995 nan 8.240 nan 0.000 0.519 206 G N 0.432 109.206 108.800 -0.044 0.000 2.616 206 G HA2 0.558 4.514 3.960 -0.008 0.000 0.294 206 G HA3 0.558 4.514 3.960 -0.008 0.000 0.294 206 G C -1.924 172.948 174.900 -0.047 0.000 1.489 206 G CA -0.961 44.159 45.100 0.032 0.000 0.836 206 G HN 0.320 nan 8.290 nan 0.000 0.527 207 I N 1.436 122.043 120.570 0.061 0.000 2.447 207 I HA 0.398 4.564 4.170 -0.008 0.000 0.287 207 I C -0.555 175.600 176.117 0.063 0.000 1.023 207 I CA -0.723 60.580 61.300 0.004 0.000 1.083 207 I CB 2.071 40.081 38.000 0.017 0.000 1.245 207 I HN 0.246 nan 8.210 nan 0.000 0.434 208 I N 5.099 125.642 120.570 -0.044 0.000 2.331 208 I HA 0.190 4.356 4.170 -0.008 0.000 0.292 208 I C -0.252 175.892 176.117 0.046 0.000 0.998 208 I CA -0.193 61.112 61.300 0.009 0.000 1.267 208 I CB 1.191 39.131 38.000 -0.099 0.000 1.386 208 I HN 0.466 nan 8.210 nan 0.000 0.476 209 D N 7.341 127.804 120.400 0.106 0.000 2.427 209 D HA 0.289 4.924 4.640 -0.008 0.000 0.226 209 D C 0.080 176.480 176.300 0.166 0.000 1.076 209 D CA -0.192 53.874 54.000 0.110 0.000 0.849 209 D CB 1.086 41.945 40.800 0.099 0.000 1.052 209 D HN 0.426 nan 8.370 nan 0.000 0.515 210 L N 3.083 124.363 121.223 0.094 0.000 2.741 210 L HA 0.218 4.554 4.340 -0.008 0.000 0.237 210 L C 0.802 177.688 176.870 0.025 0.000 1.178 210 L CA -0.430 54.414 54.840 0.008 0.000 0.973 210 L CB -0.261 41.759 42.059 -0.064 0.000 1.255 210 L HN 0.262 nan 8.230 nan 0.000 0.498 211 N N 1.291 120.049 118.700 0.097 0.000 2.458 211 N HA 0.053 4.788 4.740 -0.008 0.000 0.258 211 N C 1.221 176.785 175.510 0.090 0.000 1.219 211 N CA 1.333 54.429 53.050 0.078 0.000 0.902 211 N CB 1.278 39.806 38.487 0.068 0.000 1.076 211 N HN 0.363 nan 8.380 nan 0.000 0.455 212 G N 2.099 110.919 108.800 0.033 0.000 2.176 212 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.253 212 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.253 212 G C 0.877 175.768 174.900 -0.015 0.000 0.979 212 G CA 0.260 45.376 45.100 0.026 0.000 0.641 212 G HN 0.626 nan 8.290 nan 0.000 0.530 213 I N 0.349 120.837 120.570 -0.137 0.000 2.567 213 I HA 0.039 4.205 4.170 -0.008 0.000 0.257 213 I C 2.480 178.384 176.117 -0.354 0.000 1.184 213 I CA 1.208 62.257 61.300 -0.419 0.000 1.451 213 I CB -0.045 37.435 38.000 -0.866 0.000 1.089 213 I HN 0.385 nan 8.210 nan 0.000 0.441 214 L N 0.201 121.258 121.223 -0.277 0.000 2.217 214 L HA -0.085 4.251 4.340 -0.008 0.000 0.211 214 L C 2.632 179.409 176.870 -0.156 0.000 1.107 214 L CA 0.922 55.567 54.840 -0.325 0.000 0.783 214 L CB -0.514 41.261 42.059 -0.473 0.000 0.919 214 L HN 0.278 nan 8.230 nan 0.000 0.442 215 A N -0.440 122.318 122.820 -0.104 0.000 2.076 215 A HA -0.164 4.151 4.320 -0.008 0.000 0.220 215 A C 1.797 179.377 177.584 -0.007 0.000 1.160 215 A CA 1.300 53.310 52.037 -0.046 0.000 0.653 215 A CB -0.204 18.782 19.000 -0.022 0.000 0.801 215 A HN 0.344 nan 8.150 nan 0.000 0.455 216 E N -0.695 119.506 120.200 0.001 0.000 2.463 216 E HA 0.270 4.615 4.350 -0.008 0.000 0.193 216 E C 1.332 178.053 176.600 0.201 0.000 1.041 216 E CA 0.694 57.138 56.400 0.074 0.000 0.879 216 E CB -0.011 29.713 29.700 0.040 0.000 0.997 216 E HN 0.569 nan 8.360 nan 0.000 0.478 217 A N 0.625 123.550 122.820 0.174 0.000 2.308 217 A HA 0.491 4.806 4.320 -0.008 0.000 0.217 217 A C 1.193 178.827 177.584 0.084 0.000 1.216 217 A CA 0.637 52.825 52.037 0.252 0.000 0.864 217 A CB 0.020 19.111 19.000 0.152 0.000 0.902 217 A HN 0.243 nan 8.150 nan 0.000 0.499 218 G N 0.041 108.874 108.800 0.056 0.000 2.615 218 G HA2 -0.095 3.860 3.960 -0.008 0.000 0.218 218 G HA3 -0.095 3.860 3.960 -0.008 0.000 0.218 218 G C -2.851 172.045 174.900 -0.007 0.000 1.339 218 G CA -0.404 44.709 45.100 0.021 0.000 0.884 218 G HN 0.401 nan 8.290 nan 0.000 0.559 219 P HA 0.535 nan 4.420 nan 0.000 0.276 219 P C -0.392 176.885 177.300 -0.039 0.000 1.230 219 P CA -0.277 62.809 63.100 -0.023 0.000 0.776 219 P CB 0.792 32.483 31.700 -0.016 0.000 0.888 220 L N 5.704 126.895 121.223 -0.053 0.000 2.350 220 L HA 0.430 4.766 4.340 -0.008 0.000 0.275 220 L C -1.384 175.452 176.870 -0.057 0.000 1.099 220 L CA -1.353 53.442 54.840 -0.076 0.000 0.808 220 L CB -0.635 41.362 42.059 -0.104 0.000 1.149 220 L HN 0.378 nan 8.230 nan 0.000 0.442 221 P HA 0.216 nan 4.420 nan 0.000 0.276 221 P C -0.976 176.301 177.300 -0.039 0.000 1.252 221 P CA -0.580 62.495 63.100 -0.043 0.000 0.802 221 P CB 1.208 32.883 31.700 -0.042 0.000 1.035 222 S N 0.892 116.576 115.700 -0.026 0.000 2.530 222 S HA 0.573 5.039 4.470 -0.008 0.000 0.322 222 S C -2.063 172.532 174.600 -0.009 0.000 1.085 222 S CA -1.018 57.173 58.200 -0.015 0.000 1.096 222 S CB -0.094 63.100 63.200 -0.009 0.000 0.988 222 S HN 0.355 nan 8.310 nan 0.000 0.466 223 P HA 0.611 nan 4.420 nan 0.000 0.301 223 P C -1.036 176.249 177.300 -0.025 0.000 1.309 223 P CA -0.782 62.317 63.100 -0.002 0.000 0.782 223 P CB 0.728 32.446 31.700 0.031 0.000 1.282 224 I N -1.023 119.540 120.570 -0.011 0.000 2.769 224 I HA 0.353 4.518 4.170 -0.008 0.000 0.298 224 I C -0.855 175.302 176.117 0.067 0.000 1.128 224 I CA -0.610 60.688 61.300 -0.004 0.000 1.031 224 I CB 2.499 40.456 38.000 -0.072 0.000 1.235 224 I HN 0.359 nan 8.210 nan 0.000 0.423 225 D N 3.445 123.945 120.400 0.167 0.000 2.961 225 D HA 0.443 5.078 4.640 -0.008 0.000 0.257 225 D C -1.250 175.293 176.300 0.405 0.000 1.211 225 D CA -0.056 54.080 54.000 0.227 0.000 1.066 225 D CB 2.268 43.185 40.800 0.196 0.000 1.291 225 D HN 0.302 nan 8.370 nan 0.000 0.629 226 V N 0.127 120.237 119.914 0.327 0.000 2.834 226 V HA 0.491 4.607 4.120 -0.008 0.000 0.313 226 V C 0.272 176.435 176.094 0.115 0.000 1.060 226 V CA -0.956 61.531 62.300 0.312 0.000 0.989 226 V CB 1.233 33.181 31.823 0.207 0.000 1.041 226 V HN 0.462 nan 8.190 nan 0.000 0.459 227 L N 3.397 124.669 121.223 0.083 0.000 2.615 227 L HA 0.276 4.611 4.340 -0.008 0.000 0.284 227 L C -0.095 176.645 176.870 -0.216 0.000 1.237 227 L CA 1.447 56.079 54.840 -0.347 0.000 0.905 227 L CB -0.821 41.211 42.059 -0.045 0.000 1.149 227 L HN 1.184 nan 8.230 nan 0.000 0.499 228 N N 2.868 121.351 118.700 -0.361 0.000 5.094 228 N HA 0.528 5.263 4.740 -0.008 0.000 0.159 228 N C -1.047 174.338 175.510 -0.209 0.000 1.016 228 N CA 0.301 53.262 53.050 -0.148 0.000 1.158 228 N CB 0.765 39.231 38.487 -0.035 0.000 1.540 228 N HN 1.006 nan 8.380 nan 0.000 0.969 229 G N 2.275 111.045 108.800 -0.050 0.000 3.160 229 G HA2 0.226 4.181 3.960 -0.008 0.000 0.573 229 G HA3 0.226 4.181 3.960 -0.008 0.000 0.573 229 G C -1.539 173.522 174.900 0.269 0.000 1.286 229 G CA -0.711 44.428 45.100 0.067 0.000 1.151 229 G HN 0.542 nan 8.290 nan 0.000 0.555 230 I N 1.549 122.365 120.570 0.411 0.000 2.534 230 I HA 0.747 4.912 4.170 -0.008 0.000 0.288 230 I C 0.338 176.635 176.117 0.300 0.000 1.077 230 I CA -0.877 60.643 61.300 0.367 0.000 1.051 230 I CB 2.146 40.303 38.000 0.261 0.000 1.234 230 I HN 0.921 nan 8.210 nan 0.000 0.425 231 A N 6.374 129.334 122.820 0.234 0.000 2.413 231 A HA 0.809 5.125 4.320 -0.008 0.000 0.307 231 A C -1.877 175.979 177.584 0.454 0.000 1.087 231 A CA -0.522 51.583 52.037 0.114 0.000 0.750 231 A CB 2.248 20.928 19.000 -0.532 0.000 1.296 231 A HN 0.865 nan 8.150 nan 0.000 0.423 232 W N 2.149 123.564 121.300 0.191 0.000 3.129 232 W HA 0.453 5.109 4.660 -0.008 0.000 0.333 232 W C -2.076 174.513 176.519 0.116 0.000 1.141 232 W CA -0.472 56.920 57.345 0.077 0.000 1.224 232 W CB 1.885 31.313 29.460 -0.053 0.000 1.393 232 W HN 0.763 nan 8.180 nan 0.000 0.499 233 D N 4.914 124.966 120.400 -0.581 0.000 2.427 233 D HA 0.210 4.845 4.640 -0.008 0.000 0.226 233 D C 0.741 176.453 176.300 -0.980 0.000 1.076 233 D CA 0.009 53.593 54.000 -0.695 0.000 0.849 233 D CB 1.499 41.697 40.800 -1.002 0.000 1.052 233 D HN 0.411 nan 8.370 nan 0.000 0.515 234 K N 2.413 122.436 120.400 -0.627 0.000 2.057 234 K HA -0.165 4.150 4.320 -0.008 0.000 0.207 234 K C 1.542 178.011 176.600 -0.219 0.000 1.049 234 K CA 0.991 57.031 56.287 -0.411 0.000 0.931 234 K CB 0.238 32.748 32.500 0.018 0.000 0.714 234 K HN 0.539 nan 8.250 nan 0.000 0.440 235 E N 0.564 120.602 120.200 -0.270 0.000 2.023 235 E HA -0.209 4.136 4.350 -0.008 0.000 0.196 235 E C 1.603 177.894 176.600 -0.516 0.000 1.003 235 E CA 1.301 57.457 56.400 -0.406 0.000 0.809 235 E CB 0.092 29.442 29.700 -0.584 0.000 0.755 235 E HN 0.444 nan 8.360 nan 0.000 0.449 236 H N -1.059 117.928 119.070 -0.138 0.000 2.539 236 H HA 0.083 4.634 4.556 -0.008 0.000 0.267 236 H C -0.092 175.141 175.328 -0.159 0.000 0.982 236 H CA 0.737 56.702 56.048 -0.139 0.000 1.146 236 H CB -0.138 29.547 29.762 -0.128 0.000 1.382 236 H HN 0.384 nan 8.280 nan 0.000 0.577 237 H N 0.607 119.364 119.070 -0.521 0.000 2.750 237 H HA -0.129 4.423 4.556 -0.007 0.000 0.327 237 H C -0.222 174.760 175.328 -0.576 0.000 1.199 237 H CA 0.056 55.658 56.048 -0.743 0.000 1.149 237 H CB -0.881 28.785 29.762 -0.160 0.000 1.543 237 H HN 0.395 nan 8.280 nan 0.000 0.427 238 R N 1.126 121.216 120.500 -0.684 0.000 2.343 238 R HA 0.344 4.680 4.340 -0.008 0.000 0.320 238 R C -0.455 175.555 176.300 -0.482 0.000 0.956 238 R CA -0.999 54.815 56.100 -0.477 0.000 0.836 238 R CB 1.795 31.815 30.300 -0.467 0.000 1.151 238 R HN 0.026 nan 8.270 nan 0.000 0.450 239 L N 4.397 125.523 121.223 -0.162 0.000 2.275 239 L HA 0.486 4.822 4.340 -0.008 0.000 0.288 239 L C -1.430 175.328 176.870 -0.186 0.000 1.046 239 L CA -0.008 54.882 54.840 0.083 0.000 0.805 239 L CB 0.533 42.745 42.059 0.256 0.000 1.193 239 L HN 0.409 nan 8.230 nan 0.000 0.426 240 F N 5.007 125.151 119.950 0.323 0.000 2.507 240 F HA 0.664 5.187 4.527 -0.008 0.000 0.325 240 F C -0.060 175.946 175.800 0.342 0.000 1.116 240 F CA -0.890 57.317 58.000 0.345 0.000 0.930 240 F CB 1.935 41.139 39.000 0.339 0.000 1.146 240 F HN 0.347 nan 8.300 nan 0.000 0.447 241 V N -0.466 119.721 119.914 0.455 0.000 2.769 241 V HA 0.943 5.058 4.120 -0.008 0.000 0.312 241 V C -0.556 175.597 176.094 0.098 0.000 1.061 241 V CA -0.268 62.190 62.300 0.262 0.000 0.931 241 V CB 1.422 33.351 31.823 0.177 0.000 1.010 241 V HN 0.873 nan 8.190 nan 0.000 0.433 242 T N 1.298 115.705 114.554 -0.245 0.000 2.587 242 T HA 0.925 5.270 4.350 -0.008 0.000 0.282 242 T C -0.260 173.812 174.700 -1.047 0.000 1.018 242 T CA 0.080 61.839 62.100 -0.569 0.000 1.120 242 T CB 1.422 69.754 68.868 -0.895 0.000 1.538 242 T HN 1.965 nan 8.240 nan 0.000 0.480 243 G N 0.527 108.555 108.800 -1.288 0.000 2.506 243 G HA2 0.511 4.466 3.960 -0.008 0.000 0.292 243 G HA3 0.511 4.466 3.960 -0.008 0.000 0.292 243 G C -1.914 172.527 174.900 -0.766 0.000 1.425 243 G CA -0.856 43.381 45.100 -1.439 0.000 0.788 243 G HN 0.736 nan 8.290 nan 0.000 0.490 244 K N 0.696 120.901 120.400 -0.325 0.000 2.368 244 K HA 0.399 4.715 4.320 -0.008 0.000 0.282 244 K C 0.648 177.282 176.600 0.056 0.000 1.035 244 K CA -0.111 56.143 56.287 -0.054 0.000 0.973 244 K CB 0.715 33.265 32.500 0.084 0.000 0.957 244 K HN 0.585 nan 8.250 nan 0.000 0.474 245 L N -0.529 120.657 121.223 -0.062 0.000 4.555 245 L HA -0.234 4.101 4.340 -0.008 0.000 0.431 245 L C -0.235 176.779 176.870 0.241 0.000 1.136 245 L CA 0.383 55.201 54.840 -0.037 0.000 0.972 245 L CB -1.770 40.150 42.059 -0.231 0.000 1.999 245 L HN 0.651 nan 8.230 nan 0.000 0.900 246 W N 2.052 123.370 121.300 0.029 0.000 2.158 246 W HA 0.226 4.881 4.660 -0.008 0.000 0.339 246 W C -0.904 175.680 176.519 0.109 0.000 1.294 246 W CA -1.275 56.096 57.345 0.043 0.000 1.231 246 W CB -0.366 29.078 29.460 -0.026 0.000 1.143 246 W HN -0.142 nan 8.180 nan 0.000 0.571 247 P HA -0.020 nan 4.420 nan 0.000 0.245 247 P C -0.068 177.271 177.300 0.065 0.000 1.203 247 P CA 1.053 64.203 63.100 0.084 0.000 0.792 247 P CB 0.692 32.392 31.700 -0.000 0.000 0.997 248 K N -0.225 120.183 120.400 0.013 0.000 2.435 248 K HA 0.474 4.790 4.320 -0.008 0.000 0.251 248 K C -0.733 175.716 176.600 -0.251 0.000 0.954 248 K CA -1.073 55.079 56.287 -0.225 0.000 0.820 248 K CB 2.562 34.601 32.500 -0.768 0.000 1.292 248 K HN -0.286 nan 8.250 nan 0.000 0.436 249 V N 2.468 122.281 119.914 -0.169 0.000 2.539 249 V HA 0.479 4.594 4.120 -0.008 0.000 0.292 249 V C -0.493 175.542 176.094 -0.098 0.000 1.045 249 V CA -0.695 61.537 62.300 -0.113 0.000 0.945 249 V CB 0.567 32.442 31.823 0.085 0.000 0.993 249 V HN 0.489 nan 8.190 nan 0.000 0.464 250 F N 1.906 122.034 119.950 0.296 0.000 2.444 250 F HA 0.409 4.932 4.527 -0.008 0.000 0.342 250 F C 0.486 176.517 175.800 0.384 0.000 1.121 250 F CA -0.481 57.686 58.000 0.278 0.000 0.997 250 F CB 1.414 40.516 39.000 0.170 0.000 1.130 250 F HN 0.502 nan 8.300 nan 0.000 0.454 251 E N 5.536 126.078 120.200 0.571 0.000 2.223 251 E HA 0.441 4.787 4.350 -0.008 0.000 0.282 251 E C -0.914 175.822 176.600 0.226 0.000 1.046 251 E CA -0.353 56.256 56.400 0.348 0.000 0.857 251 E CB 0.701 30.635 29.700 0.390 0.000 1.055 251 E HN 0.655 nan 8.360 nan 0.000 0.409 252 I N 1.047 121.708 120.570 0.151 0.000 2.828 252 I HA 0.574 4.740 4.170 -0.008 0.000 0.302 252 I C -0.281 175.913 176.117 0.128 0.000 1.101 252 I CA -0.844 60.556 61.300 0.166 0.000 1.031 252 I CB 2.229 40.353 38.000 0.206 0.000 1.231 252 I HN 0.384 nan 8.210 nan 0.000 0.427 253 T N 2.319 116.950 114.554 0.129 0.000 2.949 253 T HA 0.758 5.103 4.350 -0.008 0.000 0.287 253 T C -0.415 174.370 174.700 0.142 0.000 1.034 253 T CA -0.912 61.262 62.100 0.123 0.000 1.018 253 T CB 1.784 70.707 68.868 0.092 0.000 1.135 253 T HN 0.598 nan 8.240 nan 0.000 0.532 254 L N 0.694 122.002 121.223 0.143 0.000 2.342 254 L HA 0.662 4.998 4.340 -0.008 0.000 0.271 254 L C -0.239 176.747 176.870 0.193 0.000 1.008 254 L CA -0.908 54.038 54.840 0.178 0.000 0.818 254 L CB 2.367 44.522 42.059 0.159 0.000 1.296 254 L HN 0.762 nan 8.230 nan 0.000 0.427 255 T N 1.087 115.752 114.554 0.185 0.000 2.841 255 T HA 0.220 4.566 4.350 -0.008 0.000 0.285 255 T C -0.539 174.203 174.700 0.069 0.000 0.991 255 T CA -0.484 61.685 62.100 0.115 0.000 0.966 255 T CB 1.750 70.634 68.868 0.026 0.000 0.962 255 T HN 0.522 nan 8.240 nan 0.000 0.438 256 Q N 2.710 122.484 119.800 -0.043 0.000 2.311 256 Q HA 0.174 4.509 4.340 -0.008 0.000 0.272 256 Q C 0.299 176.155 176.000 -0.240 0.000 1.012 256 Q CA -0.271 55.284 55.803 -0.414 0.000 0.891 256 Q CB 0.731 29.196 28.738 -0.455 0.000 1.201 256 Q HN 0.471 nan 8.270 nan 0.000 0.391 257 R N 2.997 123.342 120.500 -0.258 0.000 2.590 257 R HA 0.110 4.446 4.340 -0.008 0.000 0.274 257 R C -0.140 176.086 176.300 -0.123 0.000 1.061 257 R CA -0.290 55.722 56.100 -0.148 0.000 1.081 257 R CB 0.417 30.642 30.300 -0.124 0.000 0.984 257 R HN 0.678 nan 8.270 nan 0.000 0.448 258 V N 0.000 119.863 119.914 -0.085 0.000 2.409 258 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 258 V CA 0.000 62.261 62.300 -0.064 0.000 1.235 258 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 258 V HN 0.000 nan 8.190 nan 0.000 0.556