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 1hf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVDFKMTKEG LVLLIKDYQN LEEVLNAISA RITQMGGFFA KGDRISLMIE DATA SEQUENCE NHNKHSQDIP RIVSHLRNLG LEVSQILVGX XXXXXXXXXK VQSRTTVEST DATA SEQUENCE GKVIKRNIRS GQTVVHSGDV IVFGNVNKGA EILAGGSVVV FGKAQGNIRA DATA SEQUENCE GLNEGGQAVV AALDLQTSLI QIAGFITHSK GEENVPSIAH VKGNRIVIEP DATA SEQUENCE FDKVSF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 V N 1.768 121.649 119.914 -0.054 0.000 2.711 2 V HA 0.651 4.735 4.120 -0.060 0.000 0.304 2 V C -1.771 174.273 176.094 -0.084 0.000 1.097 2 V CA -0.440 61.800 62.300 -0.101 0.000 0.906 2 V CB 1.852 33.598 31.823 -0.129 0.000 1.015 2 V HN 0.409 nan 8.190 nan 0.000 0.427 3 D N 2.414 122.733 120.400 -0.134 0.000 2.717 3 D HA 0.569 5.173 4.640 -0.060 0.000 0.223 3 D C -1.443 174.782 176.300 -0.125 0.000 1.240 3 D CA -0.311 53.657 54.000 -0.053 0.000 0.801 3 D CB 1.687 42.492 40.800 0.008 0.000 1.556 3 D HN 0.189 nan 8.370 nan 0.000 0.462 4 F N 1.519 121.482 119.950 0.021 0.000 2.379 4 F HA 0.572 5.062 4.527 -0.061 0.000 0.332 4 F C 0.606 176.399 175.800 -0.012 0.000 1.096 4 F CA -0.133 57.891 58.000 0.040 0.000 1.105 4 F CB 1.370 40.434 39.000 0.106 0.000 1.189 4 F HN -0.004 nan 8.300 nan 0.000 0.515 5 K N 2.311 122.819 120.400 0.181 0.000 2.525 5 K HA 0.399 4.683 4.320 -0.060 0.000 0.254 5 K C -1.397 175.258 176.600 0.091 0.000 0.934 5 K CA -1.104 55.235 56.287 0.086 0.000 0.802 5 K CB 2.522 35.051 32.500 0.050 0.000 1.295 5 K HN 0.434 nan 8.250 nan 0.000 0.433 6 M N 2.871 122.504 119.600 0.056 0.000 2.120 6 M HA 0.201 4.645 4.480 -0.060 0.000 0.354 6 M C -0.353 175.981 176.300 0.057 0.000 1.287 6 M CA 0.344 55.686 55.300 0.070 0.000 1.103 6 M CB 0.496 33.131 32.600 0.058 0.000 1.623 6 M HN 0.762 nan 8.290 nan 0.000 0.471 7 T N 1.343 115.935 114.554 0.063 0.000 2.742 7 T HA 0.544 4.858 4.350 -0.060 0.000 0.282 7 T C 0.539 175.268 174.700 0.047 0.000 1.025 7 T CA -0.867 61.262 62.100 0.048 0.000 1.020 7 T CB 1.100 69.995 68.868 0.045 0.000 1.317 7 T HN 0.687 nan 8.240 nan 0.000 0.538 8 K N 0.152 120.574 120.400 0.037 0.000 2.442 8 K HA 0.029 4.313 4.320 -0.060 0.000 0.198 8 K C 1.425 178.047 176.600 0.037 0.000 1.042 8 K CA 0.734 57.041 56.287 0.034 0.000 0.958 8 K CB 0.084 32.600 32.500 0.026 0.000 0.766 8 K HN 0.484 nan 8.250 nan 0.000 0.474 9 E N 0.332 120.557 120.200 0.042 0.000 2.478 9 E HA 0.062 4.376 4.350 -0.060 0.000 0.194 9 E C 0.973 177.608 176.600 0.059 0.000 1.045 9 E CA 0.401 56.828 56.400 0.044 0.000 0.868 9 E CB 0.523 30.248 29.700 0.041 0.000 0.885 9 E HN 0.382 nan 8.360 nan 0.000 0.505 10 G N 0.974 109.815 108.800 0.068 0.000 2.582 10 G HA2 -0.237 3.687 3.960 -0.060 0.000 0.222 10 G HA3 -0.237 3.687 3.960 -0.060 0.000 0.222 10 G C -0.549 174.424 174.900 0.121 0.000 1.311 10 G CA -0.611 44.543 45.100 0.090 0.000 0.915 10 G HN 0.131 nan 8.290 nan 0.000 0.528 11 L N 0.024 121.350 121.223 0.171 0.000 2.499 11 L HA 0.414 4.718 4.340 -0.060 0.000 0.273 11 L C 0.367 177.369 176.870 0.220 0.000 1.195 11 L CA -0.114 54.871 54.840 0.242 0.000 0.882 11 L CB 0.642 42.926 42.059 0.375 0.000 1.133 11 L HN 0.489 nan 8.230 nan 0.000 0.483 12 V N 4.886 124.922 119.914 0.204 0.000 2.638 12 V HA 0.276 4.360 4.120 -0.060 0.000 0.306 12 V C -0.419 175.717 176.094 0.070 0.000 1.052 12 V CA -0.697 61.676 62.300 0.122 0.000 0.885 12 V CB 2.111 33.974 31.823 0.067 0.000 0.999 12 V HN 0.427 nan 8.190 nan 0.000 0.424 13 L N 5.925 127.118 121.223 -0.050 0.000 2.260 13 L HA 0.545 4.849 4.340 -0.060 0.000 0.289 13 L C -0.639 176.097 176.870 -0.223 0.000 1.057 13 L CA 0.190 54.814 54.840 -0.360 0.000 0.811 13 L CB 0.791 42.549 42.059 -0.503 0.000 1.184 13 L HN 0.658 nan 8.230 nan 0.000 0.429 14 L N 6.573 127.669 121.223 -0.212 0.000 2.264 14 L HA 0.483 4.787 4.340 -0.060 0.000 0.289 14 L C -0.672 176.125 176.870 -0.122 0.000 1.044 14 L CA -0.335 54.438 54.840 -0.111 0.000 0.807 14 L CB 0.921 42.944 42.059 -0.061 0.000 1.192 14 L HN 0.641 nan 8.230 nan 0.000 0.425 15 I N 5.535 126.064 120.570 -0.068 0.000 2.371 15 I HA 0.230 4.364 4.170 -0.060 0.000 0.282 15 I C -0.207 175.926 176.117 0.027 0.000 1.031 15 I CA -0.664 60.609 61.300 -0.046 0.000 1.180 15 I CB 1.097 39.073 38.000 -0.040 0.000 1.336 15 I HN 0.527 nan 8.210 nan 0.000 0.467 16 K N 3.828 124.240 120.400 0.021 0.000 2.326 16 K HA 0.111 4.395 4.320 -0.060 0.000 0.275 16 K C -0.029 176.629 176.600 0.095 0.000 1.018 16 K CA -0.668 55.647 56.287 0.047 0.000 0.962 16 K CB 0.555 33.069 32.500 0.025 0.000 0.953 16 K HN 0.386 nan 8.250 nan 0.000 0.475 17 D N 1.737 122.190 120.400 0.089 0.000 2.749 17 D HA -0.176 4.428 4.640 -0.060 0.000 0.222 17 D C -1.053 175.315 176.300 0.113 0.000 1.131 17 D CA 1.133 55.187 54.000 0.090 0.000 0.845 17 D CB 0.238 41.075 40.800 0.062 0.000 1.196 17 D HN 0.381 nan 8.370 nan 0.000 0.503 18 Y N -0.576 119.716 120.300 -0.014 0.000 2.609 18 Y HA 0.428 4.941 4.550 -0.062 0.000 0.336 18 Y C -0.037 175.895 175.900 0.054 0.000 1.129 18 Y CA -0.835 57.234 58.100 -0.051 0.000 1.040 18 Y CB 0.946 39.303 38.460 -0.173 0.000 1.310 18 Y HN 0.136 nan 8.280 nan 0.000 0.460 19 Q N 1.099 121.022 119.800 0.205 0.000 2.317 19 Q HA 0.189 4.493 4.340 -0.060 0.000 0.220 19 Q C -0.684 175.435 176.000 0.199 0.000 0.873 19 Q CA 0.310 56.192 55.803 0.132 0.000 0.936 19 Q CB 0.784 29.564 28.738 0.071 0.000 1.105 19 Q HN 0.829 nan 8.270 nan 0.000 0.520 20 N N 0.742 119.613 118.700 0.284 0.000 2.480 20 N HA 0.189 4.893 4.740 -0.060 0.000 0.289 20 N C 0.223 175.778 175.510 0.076 0.000 1.073 20 N CA -0.071 53.080 53.050 0.169 0.000 0.885 20 N CB 1.583 40.108 38.487 0.063 0.000 1.421 20 N HN -0.040 nan 8.380 nan 0.000 0.503 21 L N 2.783 124.041 121.223 0.058 0.000 2.012 21 L HA -0.137 4.167 4.340 -0.060 0.000 0.210 21 L C 1.716 178.439 176.870 -0.246 0.000 1.073 21 L CA 1.551 56.267 54.840 -0.206 0.000 0.748 21 L CB -0.121 41.913 42.059 -0.041 0.000 0.891 21 L HN 0.681 nan 8.230 nan 0.000 0.431 22 E N -0.099 120.026 120.200 -0.126 0.000 2.171 22 E HA -0.263 4.051 4.350 -0.060 0.000 0.197 22 E C 2.012 178.523 176.600 -0.149 0.000 0.997 22 E CA 1.000 57.327 56.400 -0.123 0.000 0.810 22 E CB -0.242 29.422 29.700 -0.060 0.000 0.738 22 E HN 0.481 nan 8.360 nan 0.000 0.467 23 E N 0.440 120.558 120.200 -0.137 0.000 2.047 23 E HA -0.096 4.218 4.350 -0.060 0.000 0.191 23 E C 2.286 178.764 176.600 -0.204 0.000 0.987 23 E CA 0.527 56.850 56.400 -0.127 0.000 0.799 23 E CB -0.058 29.596 29.700 -0.078 0.000 0.752 23 E HN 0.083 nan 8.360 nan 0.000 0.449 24 V N 1.729 121.436 119.914 -0.344 0.000 2.255 24 V HA -0.277 3.807 4.120 -0.060 0.000 0.247 24 V C 2.668 178.539 176.094 -0.372 0.000 1.051 24 V CA 1.580 63.613 62.300 -0.444 0.000 1.018 24 V CB -0.648 30.668 31.823 -0.846 0.000 0.641 24 V HN 0.242 nan 8.190 nan 0.000 0.445 25 L N 0.050 121.012 121.223 -0.434 0.000 2.042 25 L HA -0.248 4.056 4.340 -0.060 0.000 0.210 25 L C 2.294 178.916 176.870 -0.412 0.000 1.076 25 L CA 2.156 56.619 54.840 -0.629 0.000 0.749 25 L CB -0.942 40.663 42.059 -0.757 0.000 0.893 25 L HN 0.479 nan 8.230 nan 0.000 0.432 26 N N -0.190 118.372 118.700 -0.230 0.000 2.166 26 N HA -0.153 4.551 4.740 -0.060 0.000 0.186 26 N C 1.938 177.413 175.510 -0.058 0.000 1.019 26 N CA 0.966 53.960 53.050 -0.093 0.000 0.856 26 N CB -0.110 38.336 38.487 -0.070 0.000 0.993 26 N HN 0.332 nan 8.380 nan 0.000 0.426 27 A N 1.291 124.053 122.820 -0.097 0.000 1.898 27 A HA -0.055 4.229 4.320 -0.060 0.000 0.216 27 A C 2.096 179.666 177.584 -0.023 0.000 1.181 27 A CA 0.837 52.838 52.037 -0.060 0.000 0.620 27 A CB -0.506 18.439 19.000 -0.093 0.000 0.819 27 A HN 0.166 nan 8.150 nan 0.000 0.442 28 I N -0.280 120.258 120.570 -0.054 0.000 2.226 28 I HA -0.230 3.904 4.170 -0.060 0.000 0.245 28 I C 2.664 178.869 176.117 0.147 0.000 1.100 28 I CA 1.393 62.712 61.300 0.032 0.000 1.374 28 I CB -0.297 37.708 38.000 0.008 0.000 1.057 28 I HN 0.219 nan 8.210 nan 0.000 0.413 29 S N 0.633 116.435 115.700 0.170 0.000 2.368 29 S HA -0.159 4.275 4.470 -0.060 0.000 0.225 29 S C 2.251 176.915 174.600 0.108 0.000 1.030 29 S CA 1.421 59.724 58.200 0.173 0.000 0.999 29 S CB -0.310 63.000 63.200 0.183 0.000 0.844 29 S HN 0.550 nan 8.310 nan 0.000 0.459 30 A N 1.481 124.350 122.820 0.082 0.000 1.898 30 A HA -0.060 4.224 4.320 -0.060 0.000 0.216 30 A C 2.077 179.717 177.584 0.094 0.000 1.181 30 A CA 1.610 53.688 52.037 0.067 0.000 0.620 30 A CB -0.486 18.539 19.000 0.042 0.000 0.819 30 A HN 0.313 nan 8.150 nan 0.000 0.442 31 R N 0.106 120.683 120.500 0.128 0.000 2.073 31 R HA -0.066 4.238 4.340 -0.060 0.000 0.234 31 R C 1.855 178.299 176.300 0.241 0.000 1.134 31 R CA 1.554 57.777 56.100 0.204 0.000 0.952 31 R CB -0.632 29.834 30.300 0.277 0.000 0.850 31 R HN 0.467 nan 8.270 nan 0.000 0.433 32 I N 0.475 121.193 120.570 0.247 0.000 2.185 32 I HA -0.316 3.818 4.170 -0.060 0.000 0.246 32 I C 1.842 178.031 176.117 0.119 0.000 1.088 32 I CA 1.961 63.356 61.300 0.160 0.000 1.347 32 I CB -1.419 36.640 38.000 0.098 0.000 1.041 32 I HN 0.247 nan 8.210 nan 0.000 0.415 33 T N 0.621 115.233 114.554 0.097 0.000 2.746 33 T HA -0.214 4.100 4.350 -0.060 0.000 0.267 33 T C 1.891 176.628 174.700 0.062 0.000 1.039 33 T CA 1.309 63.451 62.100 0.069 0.000 1.142 33 T CB -0.212 68.689 68.868 0.055 0.000 0.866 33 T HN 0.442 nan 8.240 nan 0.000 0.444 34 Q N 0.300 120.140 119.800 0.067 0.000 2.084 34 Q HA 0.020 4.324 4.340 -0.060 0.000 0.202 34 Q C 2.165 178.180 176.000 0.026 0.000 0.978 34 Q CA 0.944 56.774 55.803 0.046 0.000 0.844 34 Q CB -0.238 28.532 28.738 0.054 0.000 0.898 34 Q HN 0.377 nan 8.270 nan 0.000 0.426 35 M N 0.209 119.825 119.600 0.026 0.000 2.623 35 M HA -0.021 4.423 4.480 -0.060 0.000 0.258 35 M C 1.142 177.450 176.300 0.013 0.000 1.067 35 M CA 1.221 56.495 55.300 -0.045 0.000 1.068 35 M CB -1.651 30.892 32.600 -0.094 0.000 1.409 35 M HN 0.354 nan 8.290 nan 0.000 0.504 36 G N 0.383 109.209 108.800 0.043 0.000 2.575 36 G HA2 -0.256 3.668 3.960 -0.060 0.000 0.267 36 G HA3 -0.256 3.668 3.960 -0.060 0.000 0.267 36 G C 0.600 175.542 174.900 0.071 0.000 1.264 36 G CA -0.141 44.987 45.100 0.048 0.000 0.935 36 G HN 0.567 nan 8.290 nan 0.000 0.568 37 G N -0.655 108.174 108.800 0.048 0.000 3.295 37 G HA2 0.352 4.276 3.960 -0.060 0.000 0.231 37 G HA3 0.352 4.276 3.960 -0.060 0.000 0.231 37 G C 1.104 176.005 174.900 0.002 0.000 1.277 37 G CA 0.997 46.118 45.100 0.034 0.000 1.013 37 G HN 0.779 nan 8.290 nan 0.000 0.509 38 F N 0.743 120.595 119.950 -0.163 0.000 2.161 38 F HA 0.181 4.671 4.527 -0.061 0.000 0.300 38 F C 0.575 176.145 175.800 -0.384 0.000 1.089 38 F CA 0.404 58.206 58.000 -0.330 0.000 1.282 38 F CB 0.037 38.713 39.000 -0.539 0.000 1.010 38 F HN 0.035 nan 8.300 nan 0.000 0.485 39 F N 0.346 120.307 119.950 0.018 0.000 2.385 39 F HA 0.553 5.045 4.527 -0.058 0.000 0.336 39 F C 0.537 176.287 175.800 -0.083 0.000 1.100 39 F CA -0.672 57.293 58.000 -0.058 0.000 1.116 39 F CB 0.635 39.621 39.000 -0.022 0.000 1.166 39 F HN -0.096 nan 8.300 nan 0.000 0.511 40 A N 2.778 125.677 122.820 0.131 0.000 2.320 40 A HA 0.402 4.686 4.320 -0.060 0.000 0.334 40 A C 1.222 178.841 177.584 0.059 0.000 1.147 40 A CA -0.741 51.325 52.037 0.048 0.000 0.820 40 A CB 1.092 20.088 19.000 -0.006 0.000 1.218 40 A HN 0.913 nan 8.150 nan 0.000 0.482 41 K N 1.019 121.434 120.400 0.025 0.000 2.113 41 K HA -0.186 4.098 4.320 -0.060 0.000 0.208 41 K C 1.594 178.199 176.600 0.007 0.000 1.047 41 K CA 2.147 58.440 56.287 0.009 0.000 0.928 41 K CB -0.354 32.145 32.500 -0.001 0.000 0.716 41 K HN 0.814 nan 8.250 nan 0.000 0.446 42 G N 0.701 109.509 108.800 0.014 0.000 2.430 42 G HA2 -0.130 3.794 3.960 -0.060 0.000 0.216 42 G HA3 -0.130 3.794 3.960 -0.060 0.000 0.216 42 G C -0.221 174.697 174.900 0.030 0.000 1.146 42 G CA 0.064 45.173 45.100 0.015 0.000 0.793 42 G HN 0.347 nan 8.290 nan 0.000 0.537 43 D N 0.934 121.368 120.400 0.056 0.000 3.277 43 D HA -0.028 4.576 4.640 -0.060 0.000 0.203 43 D C 0.636 176.987 176.300 0.086 0.000 1.057 43 D CA 0.917 54.980 54.000 0.105 0.000 0.751 43 D CB 0.393 41.337 40.800 0.240 0.000 1.155 43 D HN 0.281 nan 8.370 nan 0.000 0.536 44 R N 1.966 122.525 120.500 0.098 0.000 2.532 44 R HA 0.725 5.029 4.340 -0.060 0.000 0.295 44 R C 0.166 176.543 176.300 0.129 0.000 0.968 44 R CA -0.838 55.312 56.100 0.084 0.000 0.916 44 R CB 1.352 31.690 30.300 0.063 0.000 1.124 44 R HN 0.498 nan 8.270 nan 0.000 0.463 45 I N -2.389 118.251 120.570 0.116 0.000 2.969 45 I HA 0.545 4.679 4.170 -0.060 0.000 0.307 45 I C -0.594 175.584 176.117 0.102 0.000 1.149 45 I CA -0.975 60.419 61.300 0.156 0.000 1.008 45 I CB 2.545 40.681 38.000 0.226 0.000 1.232 45 I HN 0.309 nan 8.210 nan 0.000 0.435 46 S N 2.797 118.558 115.700 0.102 0.000 2.617 46 S HA 0.709 5.143 4.470 -0.060 0.000 0.283 46 S C -0.656 173.968 174.600 0.039 0.000 1.189 46 S CA -0.535 57.701 58.200 0.061 0.000 1.036 46 S CB 1.595 64.828 63.200 0.056 0.000 1.014 46 S HN 0.513 nan 8.310 nan 0.000 0.522 47 L N 2.841 124.074 121.223 0.016 0.000 2.346 47 L HA 0.738 5.042 4.340 -0.060 0.000 0.276 47 L C -0.917 175.951 176.870 -0.004 0.000 1.006 47 L CA -0.364 54.473 54.840 -0.006 0.000 0.817 47 L CB 1.477 43.532 42.059 -0.006 0.000 1.272 47 L HN 0.791 nan 8.230 nan 0.000 0.421 48 M N 6.201 125.794 119.600 -0.011 0.000 2.224 48 M HA 0.552 4.996 4.480 -0.060 0.000 0.281 48 M C -1.994 174.321 176.300 0.026 0.000 1.025 48 M CA -0.303 55.001 55.300 0.007 0.000 0.954 48 M CB 1.405 34.008 32.600 0.006 0.000 1.639 48 M HN 0.550 nan 8.290 nan 0.000 0.461 49 I N 3.888 124.502 120.570 0.074 0.000 2.378 49 I HA 0.284 4.418 4.170 -0.060 0.000 0.291 49 I C 0.709 176.928 176.117 0.171 0.000 0.992 49 I CA -0.637 60.741 61.300 0.129 0.000 1.154 49 I CB 1.766 39.882 38.000 0.193 0.000 1.315 49 I HN 0.812 nan 8.210 nan 0.000 0.448 50 E N 4.032 124.317 120.200 0.140 0.000 1.905 50 E HA -0.253 4.062 4.350 -0.060 0.000 0.218 50 E C 0.880 177.558 176.600 0.130 0.000 0.928 50 E CA 1.220 57.694 56.400 0.123 0.000 0.928 50 E CB -0.066 29.684 29.700 0.083 0.000 0.815 50 E HN 0.614 nan 8.360 nan 0.000 0.590 51 N N 0.996 119.736 118.700 0.067 0.000 2.950 51 N HA -0.089 4.615 4.740 -0.060 0.000 0.313 51 N C 0.962 176.378 175.510 -0.157 0.000 1.213 51 N CA -0.197 52.791 53.050 -0.103 0.000 1.184 51 N CB -0.076 38.312 38.487 -0.166 0.000 1.454 51 N HN 0.317 nan 8.380 nan 0.000 0.532 52 H N 0.670 119.748 119.070 0.013 0.000 2.353 52 H HA -0.126 4.394 4.556 -0.061 0.000 0.298 52 H C 1.248 176.547 175.328 -0.048 0.000 1.103 52 H CA 1.519 57.584 56.048 0.030 0.000 1.293 52 H CB -0.187 29.597 29.762 0.037 0.000 1.372 52 H HN 0.389 nan 8.280 nan 0.000 0.501 53 N N 0.579 118.954 118.700 -0.541 0.000 2.348 53 N HA -0.145 4.559 4.740 -0.060 0.000 0.185 53 N C 1.565 176.933 175.510 -0.237 0.000 1.019 53 N CA 1.310 54.200 53.050 -0.267 0.000 0.880 53 N CB -0.109 38.182 38.487 -0.327 0.000 0.965 53 N HN 0.630 nan 8.380 nan 0.000 0.437 54 K N 0.045 120.204 120.400 -0.402 0.000 2.356 54 K HA 0.005 4.289 4.320 -0.060 0.000 0.195 54 K C 0.364 176.627 176.600 -0.563 0.000 1.037 54 K CA 0.539 56.512 56.287 -0.524 0.000 1.014 54 K CB 0.283 32.351 32.500 -0.720 0.000 0.815 54 K HN 0.219 nan 8.250 nan 0.000 0.507 55 H N -0.848 118.164 119.070 -0.097 0.000 2.674 55 H HA 0.121 4.640 4.556 -0.061 0.000 0.274 55 H C 1.432 176.792 175.328 0.054 0.000 1.121 55 H CA -0.050 55.982 56.048 -0.026 0.000 1.132 55 H CB 0.823 30.576 29.762 -0.017 0.000 1.606 55 H HN 0.084 nan 8.280 nan 0.000 0.558 56 S N 1.670 117.433 115.700 0.104 0.000 2.372 56 S HA -0.257 4.177 4.470 -0.060 0.000 0.227 56 S C 2.055 176.711 174.600 0.092 0.000 1.044 56 S CA 2.136 60.397 58.200 0.102 0.000 1.050 56 S CB 0.036 63.278 63.200 0.070 0.000 0.901 56 S HN 0.715 nan 8.310 nan 0.000 0.447 57 Q N -0.642 119.204 119.800 0.077 0.000 2.515 57 Q HA 0.043 4.347 4.340 -0.060 0.000 0.212 57 Q C 0.527 176.577 176.000 0.083 0.000 0.970 57 Q CA 1.191 57.035 55.803 0.069 0.000 0.941 57 Q CB -0.117 28.651 28.738 0.051 0.000 0.998 57 Q HN 0.382 nan 8.270 nan 0.000 0.518 58 D N 0.495 120.965 120.400 0.116 0.000 2.360 58 D HA 0.136 4.740 4.640 -0.060 0.000 0.210 58 D C 1.507 177.855 176.300 0.079 0.000 1.047 58 D CA 0.065 54.133 54.000 0.113 0.000 0.854 58 D CB 0.174 41.090 40.800 0.193 0.000 0.936 58 D HN 0.325 nan 8.370 nan 0.000 0.514 59 I N 1.561 122.180 120.570 0.082 0.000 2.151 59 I HA -0.227 3.907 4.170 -0.060 0.000 0.243 59 I C -0.604 175.532 176.117 0.033 0.000 1.080 59 I CA 1.352 62.686 61.300 0.057 0.000 1.339 59 I CB -1.384 36.651 38.000 0.058 0.000 1.039 59 I HN -0.004 nan 8.210 nan 0.000 0.409 60 P HA -0.166 nan 4.420 nan 0.000 0.214 60 P C 1.522 178.829 177.300 0.011 0.000 1.163 60 P CA 1.629 64.740 63.100 0.019 0.000 0.889 60 P CB -0.110 31.610 31.700 0.033 0.000 0.790 61 R N -0.992 119.519 120.500 0.020 0.000 2.115 61 R HA -0.027 4.277 4.340 -0.060 0.000 0.230 61 R C 2.342 178.654 176.300 0.020 0.000 1.111 61 R CA 1.090 57.202 56.100 0.019 0.000 0.976 61 R CB -0.810 29.495 30.300 0.009 0.000 0.870 61 R HN 0.276 nan 8.270 nan 0.000 0.445 62 I N 0.038 120.606 120.570 -0.002 0.000 2.233 62 I HA -0.211 3.923 4.170 -0.060 0.000 0.243 62 I C 2.219 178.347 176.117 0.019 0.000 1.093 62 I CA 0.936 62.226 61.300 -0.017 0.000 1.380 62 I CB -0.165 37.809 38.000 -0.044 0.000 1.067 62 I HN -0.065 nan 8.210 nan 0.000 0.413 63 V N 0.032 119.949 119.914 0.006 0.000 2.407 63 V HA -0.291 3.793 4.120 -0.060 0.000 0.248 63 V C 2.601 178.688 176.094 -0.011 0.000 1.055 63 V CA 2.229 64.525 62.300 -0.006 0.000 1.049 63 V CB -0.504 31.308 31.823 -0.019 0.000 0.662 63 V HN 0.466 nan 8.190 nan 0.000 0.455 64 S N -1.247 114.450 115.700 -0.005 0.000 2.371 64 S HA -0.240 4.194 4.470 -0.060 0.000 0.224 64 S C 2.144 176.752 174.600 0.012 0.000 1.029 64 S CA 1.394 59.586 58.200 -0.014 0.000 0.978 64 S CB -0.488 62.707 63.200 -0.008 0.000 0.833 64 S HN 0.763 nan 8.310 nan 0.000 0.466 65 H N 0.266 119.308 119.070 -0.047 0.000 2.387 65 H HA -0.009 4.510 4.556 -0.062 0.000 0.299 65 H C 1.918 177.219 175.328 -0.046 0.000 1.090 65 H CA 1.531 57.552 56.048 -0.045 0.000 1.332 65 H CB -0.161 29.569 29.762 -0.053 0.000 1.386 65 H HN 0.321 nan 8.280 nan 0.000 0.516 66 L N 1.226 122.480 121.223 0.052 0.000 2.056 66 L HA -0.097 4.207 4.340 -0.060 0.000 0.207 66 L C 2.841 179.673 176.870 -0.064 0.000 1.078 66 L CA 1.308 56.144 54.840 -0.006 0.000 0.749 66 L CB -1.123 40.940 42.059 0.007 0.000 0.901 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 R N 0.026 120.492 120.500 -0.056 0.000 2.081 67 R HA -0.150 4.154 4.340 -0.060 0.000 0.235 67 R C 1.836 178.089 176.300 -0.078 0.000 1.131 67 R CA 1.783 57.846 56.100 -0.062 0.000 0.960 67 R CB -0.150 30.114 30.300 -0.060 0.000 0.856 67 R HN 0.498 nan 8.270 nan 0.000 0.436 68 N N -0.073 118.565 118.700 -0.102 0.000 2.520 68 N HA -0.072 4.632 4.740 -0.060 0.000 0.185 68 N C 1.075 176.502 175.510 -0.138 0.000 1.068 68 N CA 0.379 53.360 53.050 -0.116 0.000 0.911 68 N CB 0.153 38.560 38.487 -0.133 0.000 0.961 68 N HN 0.235 nan 8.380 nan 0.000 0.446 69 L N -0.769 120.359 121.223 -0.158 0.000 2.607 69 L HA 0.239 4.543 4.340 -0.060 0.000 0.228 69 L C 1.190 178.000 176.870 -0.101 0.000 1.123 69 L CA 0.003 54.757 54.840 -0.143 0.000 0.890 69 L CB 0.228 42.188 42.059 -0.165 0.000 1.103 69 L HN 0.251 nan 8.230 nan 0.000 0.468 70 G N 0.220 108.969 108.800 -0.086 0.000 2.176 70 G HA2 -0.227 3.697 3.960 -0.060 0.000 0.232 70 G HA3 -0.227 3.697 3.960 -0.060 0.000 0.232 70 G C -0.249 174.606 174.900 -0.076 0.000 0.986 70 G CA -0.442 44.620 45.100 -0.065 0.000 0.643 70 G HN 0.092 nan 8.290 nan 0.000 0.522 71 L N 0.927 122.086 121.223 -0.106 0.000 2.296 71 L HA 0.756 5.060 4.340 -0.060 0.000 0.286 71 L C -0.001 176.839 176.870 -0.050 0.000 1.023 71 L CA -1.148 53.626 54.840 -0.110 0.000 0.812 71 L CB 1.764 43.703 42.059 -0.200 0.000 1.223 71 L HN 0.204 nan 8.230 nan 0.000 0.421 72 E N 2.185 122.373 120.200 -0.020 0.000 2.134 72 E HA 0.381 4.695 4.350 -0.060 0.000 0.278 72 E C -1.136 175.471 176.600 0.012 0.000 0.959 72 E CA -0.449 55.948 56.400 -0.005 0.000 0.783 72 E CB 1.251 30.954 29.700 0.004 0.000 1.095 72 E HN 0.278 nan 8.360 nan 0.000 0.399 73 V N 4.922 124.839 119.914 0.006 0.000 2.427 73 V HA 0.073 4.158 4.120 -0.060 0.000 0.268 73 V C 1.239 177.346 176.094 0.021 0.000 1.046 73 V CA 0.681 62.992 62.300 0.017 0.000 0.970 73 V CB 0.801 32.628 31.823 0.007 0.000 1.001 73 V HN 0.867 nan 8.190 nan 0.000 0.476 74 S N 3.385 119.104 115.700 0.032 0.000 2.470 74 S HA 0.119 4.553 4.470 -0.060 0.000 0.222 74 S C 0.456 175.073 174.600 0.028 0.000 1.024 74 S CA -0.028 58.190 58.200 0.031 0.000 0.931 74 S CB 0.064 63.288 63.200 0.039 0.000 0.791 74 S HN 0.903 nan 8.310 nan 0.000 0.513 75 Q N -0.424 119.392 119.800 0.027 0.000 2.527 75 Q HA 0.609 4.913 4.340 -0.060 0.000 0.280 75 Q C -1.934 174.075 176.000 0.015 0.000 0.977 75 Q CA -0.965 54.851 55.803 0.020 0.000 0.837 75 Q CB 0.915 29.666 28.738 0.021 0.000 1.454 75 Q HN 0.293 nan 8.270 nan 0.000 0.387 76 I N 2.718 123.292 120.570 0.006 0.000 2.339 76 I HA 0.370 4.504 4.170 -0.060 0.000 0.290 76 I C -0.595 175.511 176.117 -0.018 0.000 0.994 76 I CA -0.903 60.395 61.300 -0.003 0.000 1.191 76 I CB 1.225 39.222 38.000 -0.004 0.000 1.343 76 I HN 0.483 nan 8.210 nan 0.000 0.458 77 L N 6.682 127.895 121.223 -0.018 0.000 2.307 77 L HA 0.542 4.846 4.340 -0.060 0.000 0.282 77 L C -0.377 176.456 176.870 -0.062 0.000 1.051 77 L CA -0.947 53.876 54.840 -0.029 0.000 0.804 77 L CB 1.711 43.766 42.059 -0.007 0.000 1.197 77 L HN 0.273 nan 8.230 nan 0.000 0.431 78 V N 1.990 121.846 119.914 -0.097 0.000 2.435 78 V HA 0.885 4.969 4.120 -0.060 0.000 0.290 78 V C 0.531 176.586 176.094 -0.066 0.000 1.030 78 V CA -0.025 62.167 62.300 -0.180 0.000 0.881 78 V CB 0.830 32.474 31.823 -0.300 0.000 0.983 78 V HN 1.054 nan 8.190 nan 0.000 0.445 91 V N 4.104 124.025 119.914 0.011 0.000 2.349 91 V HA 0.342 4.426 4.120 -0.060 0.000 0.284 91 V C 1.326 177.421 176.094 0.001 0.000 1.014 91 V CA -0.393 61.909 62.300 0.004 0.000 0.826 91 V CB 1.316 33.141 31.823 0.004 0.000 1.009 91 V HN 0.499 nan 8.190 nan 0.000 0.431 92 Q N 3.426 123.224 119.800 -0.003 0.000 1.922 92 Q HA 0.009 4.313 4.340 -0.060 0.000 0.201 92 Q C 0.703 176.694 176.000 -0.015 0.000 0.979 92 Q CA 1.417 57.218 55.803 -0.003 0.000 0.841 92 Q CB 0.325 29.065 28.738 0.004 0.000 0.903 92 Q HN 0.719 nan 8.270 nan 0.000 0.431 93 S N -0.882 114.795 115.700 -0.038 0.000 2.751 93 S HA 0.701 5.135 4.470 -0.060 0.000 0.310 93 S C -1.122 173.450 174.600 -0.047 0.000 1.128 93 S CA -0.868 57.308 58.200 -0.041 0.000 0.931 93 S CB 2.045 65.214 63.200 -0.053 0.000 1.177 93 S HN 0.524 nan 8.310 nan 0.000 0.530 94 R N -0.842 119.637 120.500 -0.035 0.000 2.728 94 R HA 0.688 4.992 4.340 -0.060 0.000 0.274 94 R C -1.998 174.293 176.300 -0.015 0.000 1.032 94 R CA -0.952 55.132 56.100 -0.027 0.000 0.866 94 R CB 0.878 31.170 30.300 -0.013 0.000 1.263 94 R HN 0.728 nan 8.270 nan 0.000 0.475 95 T N -1.539 113.010 114.554 -0.008 0.000 2.982 95 T HA 0.371 4.685 4.350 -0.060 0.000 0.321 95 T C -0.793 173.912 174.700 0.009 0.000 1.229 95 T CA -0.844 61.258 62.100 0.002 0.000 1.044 95 T CB 1.848 70.718 68.868 0.003 0.000 1.184 95 T HN 0.487 nan 8.240 nan 0.000 0.477 96 T N 2.554 117.117 114.554 0.015 0.000 2.761 96 T HA 0.409 4.723 4.350 -0.060 0.000 0.296 96 T C 0.425 175.139 174.700 0.023 0.000 0.934 96 T CA -0.377 61.735 62.100 0.020 0.000 1.091 96 T CB 0.445 69.326 68.868 0.021 0.000 0.896 96 T HN 0.630 nan 8.240 nan 0.000 0.515 97 V N 5.158 125.087 119.914 0.024 0.000 2.415 97 V HA 0.069 4.153 4.120 -0.060 0.000 0.267 97 V C 0.809 176.922 176.094 0.033 0.000 1.042 97 V CA -0.393 61.923 62.300 0.027 0.000 1.000 97 V CB 0.271 32.107 31.823 0.021 0.000 1.015 97 V HN 0.743 nan 8.190 nan 0.000 0.478 98 E N 3.280 123.505 120.200 0.042 0.000 1.858 98 E HA 0.076 4.390 4.350 -0.060 0.000 0.278 98 E C 0.457 177.093 176.600 0.060 0.000 1.172 98 E CA -0.007 56.422 56.400 0.049 0.000 1.127 98 E CB -0.076 29.656 29.700 0.054 0.000 1.084 98 E HN 0.618 nan 8.360 nan 0.000 0.455 99 S N 1.925 117.652 115.700 0.045 0.000 2.714 99 S HA 0.070 4.504 4.470 -0.060 0.000 0.318 99 S C 0.823 175.465 174.600 0.069 0.000 1.219 99 S CA 0.204 58.430 58.200 0.043 0.000 1.175 99 S CB -0.075 63.141 63.200 0.026 0.000 0.961 99 S HN 0.580 nan 8.310 nan 0.000 0.518 100 T N 0.901 115.527 114.554 0.120 0.000 2.584 100 T HA 0.813 5.128 4.350 -0.060 0.000 0.273 100 T C 0.173 175.028 174.700 0.260 0.000 0.978 100 T CA -0.439 61.749 62.100 0.146 0.000 1.159 100 T CB 1.062 70.001 68.868 0.118 0.000 1.556 100 T HN 0.554 nan 8.240 nan 0.000 0.472 101 G N -0.425 108.482 108.800 0.180 0.000 2.788 101 G HA2 0.545 4.469 3.960 -0.060 0.000 0.293 101 G HA3 0.545 4.469 3.960 -0.060 0.000 0.293 101 G C 0.051 174.792 174.900 -0.264 0.000 1.305 101 G CA -0.820 44.360 45.100 0.134 0.000 1.005 101 G HN 0.609 nan 8.290 nan 0.000 0.496 102 K N -1.266 118.926 120.400 -0.347 0.000 2.113 102 K HA -0.051 4.233 4.320 -0.060 0.000 0.208 102 K C 1.033 177.470 176.600 -0.272 0.000 1.047 102 K CA 0.811 56.805 56.287 -0.487 0.000 0.928 102 K CB -0.267 32.123 32.500 -0.184 0.000 0.716 102 K HN 0.170 nan 8.250 nan 0.000 0.446 103 V N 2.508 122.353 119.914 -0.115 0.000 2.347 103 V HA 0.213 4.297 4.120 -0.060 0.000 0.280 103 V C -0.398 175.709 176.094 0.022 0.000 1.021 103 V CA -0.714 61.580 62.300 -0.011 0.000 0.847 103 V CB 1.275 33.149 31.823 0.084 0.000 0.990 103 V HN 0.051 nan 8.190 nan 0.000 0.444 104 I N 5.226 125.811 120.570 0.025 0.000 2.321 104 I HA 0.412 4.547 4.170 -0.060 0.000 0.291 104 I C 0.440 176.634 176.117 0.129 0.000 0.998 104 I CA -0.436 60.894 61.300 0.051 0.000 1.227 104 I CB 1.482 39.493 38.000 0.019 0.000 1.368 104 I HN 0.611 nan 8.210 nan 0.000 0.466 105 K N 7.736 128.209 120.400 0.121 0.000 3.045 105 K HA 0.397 4.681 4.320 -0.060 0.000 0.214 105 K C -0.222 176.437 176.600 0.099 0.000 1.213 105 K CA -0.381 55.993 56.287 0.144 0.000 1.111 105 K CB 0.643 33.197 32.500 0.091 0.000 1.454 105 K HN 0.667 nan 8.250 nan 0.000 0.498 106 R N -1.380 119.177 120.500 0.094 0.000 2.780 106 R HA 0.256 4.560 4.340 -0.060 0.000 0.280 106 R C -1.571 174.767 176.300 0.063 0.000 1.016 106 R CA -1.089 55.053 56.100 0.070 0.000 0.854 106 R CB 0.288 30.619 30.300 0.052 0.000 1.293 106 R HN -0.105 nan 8.270 nan 0.000 0.483 107 N N 0.754 119.485 118.700 0.051 0.000 2.530 107 N HA 0.235 4.939 4.740 -0.060 0.000 0.277 107 N C -0.295 175.237 175.510 0.036 0.000 1.168 107 N CA -0.236 52.840 53.050 0.043 0.000 0.979 107 N CB 0.695 39.205 38.487 0.037 0.000 1.141 107 N HN 0.369 nan 8.380 nan 0.000 0.459 108 I N 2.357 122.946 120.570 0.032 0.000 2.291 108 I HA 0.191 4.325 4.170 -0.060 0.000 0.292 108 I C 1.147 177.281 176.117 0.027 0.000 1.064 108 I CA -0.186 61.133 61.300 0.030 0.000 1.269 108 I CB -0.389 37.628 38.000 0.028 0.000 1.418 108 I HN 0.208 nan 8.210 nan 0.000 0.485 109 R N 2.777 123.293 120.500 0.027 0.000 2.637 109 R HA 0.193 4.497 4.340 -0.060 0.000 0.269 109 R C 0.566 176.880 176.300 0.022 0.000 1.089 109 R CA -0.332 55.782 56.100 0.024 0.000 1.177 109 R CB 0.611 30.925 30.300 0.023 0.000 1.091 109 R HN 0.594 nan 8.270 nan 0.000 0.540 110 S N 0.129 115.840 115.700 0.019 0.000 2.552 110 S HA 0.208 4.642 4.470 -0.060 0.000 0.289 110 S C 1.166 175.776 174.600 0.017 0.000 1.304 110 S CA 1.012 59.223 58.200 0.018 0.000 1.063 110 S CB 0.228 63.437 63.200 0.016 0.000 0.848 110 S HN 0.801 nan 8.310 nan 0.000 0.499 111 G N 3.366 112.175 108.800 0.016 0.000 2.176 111 G HA2 -0.213 3.711 3.960 -0.060 0.000 0.253 111 G HA3 -0.213 3.711 3.960 -0.060 0.000 0.253 111 G C -0.033 174.877 174.900 0.016 0.000 0.979 111 G CA 0.351 45.459 45.100 0.013 0.000 0.641 111 G HN 0.736 nan 8.290 nan 0.000 0.530 112 Q N 0.260 120.072 119.800 0.020 0.000 2.245 112 Q HA 0.636 4.940 4.340 -0.060 0.000 0.256 112 Q C -0.757 175.259 176.000 0.027 0.000 0.942 112 Q CA -0.119 55.698 55.803 0.024 0.000 0.896 112 Q CB 1.681 30.435 28.738 0.027 0.000 1.272 112 Q HN 0.165 nan 8.270 nan 0.000 0.442 113 T N 1.364 115.936 114.554 0.030 0.000 2.881 113 T HA 0.332 4.646 4.350 -0.060 0.000 0.291 113 T C -0.720 174.006 174.700 0.045 0.000 0.990 113 T CA -0.483 61.638 62.100 0.034 0.000 0.976 113 T CB 1.216 70.101 68.868 0.029 0.000 0.970 113 T HN 0.242 nan 8.240 nan 0.000 0.438 114 V N 4.234 124.181 119.914 0.055 0.000 2.465 114 V HA 0.497 4.581 4.120 -0.060 0.000 0.279 114 V C -0.171 175.977 176.094 0.090 0.000 1.045 114 V CA -0.438 61.910 62.300 0.081 0.000 0.938 114 V CB 1.507 33.378 31.823 0.080 0.000 0.986 114 V HN 0.691 nan 8.190 nan 0.000 0.467 115 V N 5.084 125.058 119.914 0.101 0.000 2.482 115 V HA 0.525 4.609 4.120 -0.060 0.000 0.295 115 V C -0.848 175.268 176.094 0.036 0.000 1.026 115 V CA -0.577 61.762 62.300 0.065 0.000 0.856 115 V CB 1.510 33.342 31.823 0.014 0.000 1.001 115 V HN 0.962 nan 8.190 nan 0.000 0.424 116 H N 1.444 120.526 119.070 0.020 0.000 2.961 116 H HA 0.438 4.975 4.556 -0.031 0.000 0.371 116 H C 0.776 176.115 175.328 0.019 0.000 1.190 116 H CA -0.293 55.765 56.048 0.018 0.000 1.138 116 H CB 2.570 32.340 29.762 0.014 0.000 1.816 116 H HN 0.496 nan 8.280 nan 0.000 0.551 117 S N 0.527 116.272 115.700 0.076 0.000 2.470 117 S HA 0.106 4.540 4.470 -0.060 0.000 0.225 117 S C 1.067 175.719 174.600 0.087 0.000 1.006 117 S CA 0.732 58.970 58.200 0.063 0.000 0.934 117 S CB 0.320 63.537 63.200 0.028 0.000 0.778 117 S HN 0.724 nan 8.310 nan 0.000 0.517 118 G N 0.943 109.820 108.800 0.128 0.000 3.234 118 G HA2 0.387 4.311 3.960 -0.060 0.000 0.159 118 G HA3 0.387 4.311 3.960 -0.060 0.000 0.159 118 G C -1.347 173.589 174.900 0.059 0.000 1.175 118 G CA -0.570 44.578 45.100 0.080 0.000 0.900 118 G HN 0.109 nan 8.290 nan 0.000 0.621 119 D N -0.032 120.380 120.400 0.020 0.000 2.362 119 D HA 0.406 5.010 4.640 -0.060 0.000 0.242 119 D C -0.347 175.921 176.300 -0.053 0.000 1.132 119 D CA 0.301 54.295 54.000 -0.011 0.000 0.907 119 D CB 2.096 42.881 40.800 -0.025 0.000 1.195 119 D HN -0.001 nan 8.370 nan 0.000 0.429 120 V N 2.579 122.454 119.914 -0.064 0.000 2.588 120 V HA 0.409 4.493 4.120 -0.060 0.000 0.304 120 V C 0.098 176.118 176.094 -0.124 0.000 1.042 120 V CA -0.703 61.527 62.300 -0.116 0.000 0.877 120 V CB 1.744 33.526 31.823 -0.069 0.000 0.996 120 V HN 0.351 nan 8.190 nan 0.000 0.425 121 I N 4.832 125.301 120.570 -0.168 0.000 2.418 121 I HA 0.498 4.632 4.170 -0.060 0.000 0.287 121 I C -0.830 175.110 176.117 -0.295 0.000 1.008 121 I CA -0.783 60.361 61.300 -0.259 0.000 1.104 121 I CB 2.151 39.976 38.000 -0.290 0.000 1.264 121 I HN 0.266 nan 8.210 nan 0.000 0.438 122 V N 6.782 126.506 119.914 -0.316 0.000 2.357 122 V HA 0.321 4.405 4.120 -0.060 0.000 0.284 122 V C -0.511 175.422 176.094 -0.268 0.000 1.018 122 V CA -0.436 61.744 62.300 -0.200 0.000 0.841 122 V CB 1.144 32.922 31.823 -0.075 0.000 0.991 122 V HN 0.415 nan 8.190 nan 0.000 0.437 123 F N 4.553 124.531 119.950 0.047 0.000 2.467 123 F HA 0.716 5.241 4.527 -0.003 0.000 0.349 123 F C 1.031 176.881 175.800 0.083 0.000 1.182 123 F CA 0.192 58.246 58.000 0.090 0.000 1.279 123 F CB 0.785 39.799 39.000 0.024 0.000 1.626 123 F HN 0.701 nan 8.300 nan 0.000 0.596 124 G N 1.315 110.218 108.800 0.172 0.000 2.392 124 G HA2 0.154 4.078 3.960 -0.060 0.000 0.260 124 G HA3 0.154 4.078 3.960 -0.060 0.000 0.260 124 G C -1.591 173.350 174.900 0.069 0.000 1.226 124 G CA -0.940 44.230 45.100 0.117 0.000 0.913 124 G HN 0.144 nan 8.290 nan 0.000 0.483 125 N N -0.882 117.847 118.700 0.048 0.000 2.328 125 N HA 0.584 5.288 4.740 -0.060 0.000 0.299 125 N C -1.174 174.351 175.510 0.025 0.000 1.179 125 N CA -0.385 52.683 53.050 0.029 0.000 0.793 125 N CB 2.687 41.190 38.487 0.025 0.000 1.366 125 N HN 0.310 nan 8.380 nan 0.000 0.493 126 V N 2.337 122.263 119.914 0.019 0.000 2.275 126 V HA 0.205 4.289 4.120 -0.060 0.000 0.272 126 V C 0.150 176.257 176.094 0.021 0.000 1.028 126 V CA -0.969 61.343 62.300 0.020 0.000 0.810 126 V CB 0.191 32.025 31.823 0.018 0.000 1.043 126 V HN 0.506 nan 8.190 nan 0.000 0.453 127 N N 3.339 122.052 118.700 0.021 0.000 2.307 127 N HA 0.077 4.781 4.740 -0.060 0.000 0.230 127 N C 1.339 176.862 175.510 0.021 0.000 1.297 127 N CA 0.008 53.070 53.050 0.020 0.000 0.884 127 N CB 0.891 39.390 38.487 0.020 0.000 1.115 127 N HN 0.488 nan 8.380 nan 0.000 0.436 128 K N 0.632 121.044 120.400 0.019 0.000 2.059 128 K HA -0.167 4.118 4.320 -0.060 0.000 0.212 128 K C 1.498 178.111 176.600 0.021 0.000 1.050 128 K CA 1.822 58.121 56.287 0.020 0.000 0.927 128 K CB -0.303 32.208 32.500 0.017 0.000 0.714 128 K HN 0.673 nan 8.250 nan 0.000 0.447 129 G N 0.019 108.831 108.800 0.019 0.000 3.233 129 G HA2 0.269 4.193 3.960 -0.060 0.000 0.227 129 G HA3 0.269 4.193 3.960 -0.060 0.000 0.227 129 G C 0.039 174.952 174.900 0.021 0.000 1.175 129 G CA 0.100 45.211 45.100 0.019 0.000 0.781 129 G HN 0.305 nan 8.290 nan 0.000 0.542 130 A N -0.135 122.699 122.820 0.023 0.000 2.286 130 A HA 0.766 5.050 4.320 -0.060 0.000 0.286 130 A C -0.160 177.441 177.584 0.028 0.000 1.097 130 A CA -0.479 51.573 52.037 0.025 0.000 0.821 130 A CB 1.047 20.063 19.000 0.025 0.000 1.076 130 A HN 0.265 nan 8.150 nan 0.000 0.490 131 E N 0.121 120.339 120.200 0.030 0.000 2.356 131 E HA 0.626 4.940 4.350 -0.060 0.000 0.275 131 E C -1.869 174.753 176.600 0.037 0.000 0.904 131 E CA -0.499 55.921 56.400 0.034 0.000 0.757 131 E CB 1.656 31.376 29.700 0.034 0.000 1.232 131 E HN 0.572 nan 8.360 nan 0.000 0.442 132 I N 4.484 125.078 120.570 0.039 0.000 2.447 132 I HA 0.298 4.432 4.170 -0.060 0.000 0.287 132 I C -0.917 175.229 176.117 0.049 0.000 1.023 132 I CA -0.725 60.602 61.300 0.044 0.000 1.083 132 I CB 1.433 39.455 38.000 0.036 0.000 1.245 132 I HN 0.370 nan 8.210 nan 0.000 0.434 133 L N 6.436 127.694 121.223 0.058 0.000 2.295 133 L HA 0.718 5.022 4.340 -0.060 0.000 0.281 133 L C -0.010 176.902 176.870 0.071 0.000 1.018 133 L CA -0.446 54.429 54.840 0.058 0.000 0.841 133 L CB 1.457 43.548 42.059 0.055 0.000 1.218 133 L HN 0.625 nan 8.230 nan 0.000 0.424 134 A N 1.751 124.610 122.820 0.066 0.000 2.331 134 A HA 0.648 4.932 4.320 -0.060 0.000 0.320 134 A C 0.934 178.557 177.584 0.065 0.000 1.138 134 A CA -0.223 51.858 52.037 0.074 0.000 0.790 134 A CB 1.543 20.578 19.000 0.059 0.000 1.206 134 A HN 0.816 nan 8.150 nan 0.000 0.470 135 G N 1.437 110.279 108.800 0.069 0.000 2.484 135 G HA2 0.325 4.250 3.960 -0.060 0.000 0.218 135 G HA3 0.325 4.250 3.960 -0.060 0.000 0.218 135 G C 0.711 175.641 174.900 0.050 0.000 1.130 135 G CA 1.235 46.369 45.100 0.057 0.000 0.784 135 G HN 1.150 nan 8.290 nan 0.000 0.543 136 G N -0.483 108.346 108.800 0.048 0.000 3.286 136 G HA2 0.493 4.418 3.960 -0.060 0.000 0.166 136 G HA3 0.493 4.418 3.960 -0.060 0.000 0.166 136 G C -0.278 174.640 174.900 0.030 0.000 1.155 136 G CA -0.027 45.094 45.100 0.034 0.000 0.871 136 G HN 0.189 nan 8.290 nan 0.000 0.637 137 S N -1.512 114.197 115.700 0.015 0.000 2.645 137 S HA 0.597 5.031 4.470 -0.060 0.000 0.266 137 S C -0.507 174.097 174.600 0.006 0.000 1.258 137 S CA -0.282 57.926 58.200 0.013 0.000 0.990 137 S CB 1.581 64.780 63.200 -0.001 0.000 0.967 137 S HN 0.439 nan 8.310 nan 0.000 0.556 138 V N 1.892 121.812 119.914 0.010 0.000 2.577 138 V HA 0.501 4.585 4.120 -0.060 0.000 0.303 138 V C -0.914 175.176 176.094 -0.008 0.000 1.042 138 V CA -0.624 61.674 62.300 -0.004 0.000 0.872 138 V CB 1.793 33.621 31.823 0.009 0.000 0.998 138 V HN 0.607 nan 8.190 nan 0.000 0.423 139 V N 5.171 125.059 119.914 -0.043 0.000 2.483 139 V HA 0.478 4.562 4.120 -0.060 0.000 0.297 139 V C -0.438 175.611 176.094 -0.075 0.000 1.027 139 V CA -0.582 61.695 62.300 -0.038 0.000 0.855 139 V CB 2.124 33.914 31.823 -0.056 0.000 0.995 139 V HN 0.609 nan 8.190 nan 0.000 0.424 140 V N 5.631 125.532 119.914 -0.022 0.000 2.313 140 V HA 0.358 4.442 4.120 -0.060 0.000 0.278 140 V C -0.275 175.838 176.094 0.031 0.000 1.017 140 V CA -0.349 61.935 62.300 -0.026 0.000 0.823 140 V CB 1.225 33.042 31.823 -0.011 0.000 1.010 140 V HN 0.743 nan 8.190 nan 0.000 0.443 141 F N 5.228 125.055 119.950 -0.204 0.000 2.661 141 F HA 0.638 5.121 4.527 -0.073 0.000 0.356 141 F C 0.988 176.774 175.800 -0.024 0.000 1.244 141 F CA 0.440 58.373 58.000 -0.112 0.000 1.290 141 F CB -0.024 38.908 39.000 -0.113 0.000 1.677 141 F HN 0.648 nan 8.300 nan 0.000 0.649 142 G N 1.851 110.620 108.800 -0.053 0.000 2.399 142 G HA2 0.109 4.033 3.960 -0.060 0.000 0.256 142 G HA3 0.109 4.033 3.960 -0.060 0.000 0.256 142 G C -1.468 173.408 174.900 -0.040 0.000 1.236 142 G CA -1.140 43.936 45.100 -0.039 0.000 0.914 142 G HN 0.125 nan 8.290 nan 0.000 0.482 143 K N 0.473 120.864 120.400 -0.015 0.000 2.258 143 K HA 0.660 4.944 4.320 -0.060 0.000 0.284 143 K C -0.164 176.437 176.600 0.002 0.000 1.051 143 K CA -0.055 56.226 56.287 -0.009 0.000 0.923 143 K CB 1.060 33.558 32.500 -0.003 0.000 1.046 143 K HN 0.821 nan 8.250 nan 0.000 0.474 144 A N 4.601 127.423 122.820 0.003 0.000 2.256 144 A HA 0.234 4.518 4.320 -0.060 0.000 0.317 144 A C 0.018 177.612 177.584 0.016 0.000 1.318 144 A CA -0.492 51.552 52.037 0.011 0.000 0.894 144 A CB 0.905 19.912 19.000 0.012 0.000 1.165 144 A HN 0.980 nan 8.150 nan 0.000 0.525 145 Q N 2.354 122.165 119.800 0.019 0.000 2.477 145 Q HA 0.138 4.442 4.340 -0.060 0.000 0.252 145 Q C 1.499 177.515 176.000 0.028 0.000 0.869 145 Q CA 0.442 56.259 55.803 0.022 0.000 0.969 145 Q CB 0.371 29.121 28.738 0.019 0.000 1.144 145 Q HN 0.855 nan 8.270 nan 0.000 0.577 146 G N 2.013 110.830 108.800 0.027 0.000 2.313 146 G HA2 -0.045 3.879 3.960 -0.060 0.000 0.283 146 G HA3 -0.045 3.879 3.960 -0.060 0.000 0.283 146 G C 0.108 175.031 174.900 0.038 0.000 1.476 146 G CA -0.273 44.846 45.100 0.031 0.000 1.054 146 G HN 0.118 nan 8.290 nan 0.000 0.550 147 N N -0.034 118.689 118.700 0.039 0.000 2.408 147 N HA 0.393 5.098 4.740 -0.060 0.000 0.280 147 N C -0.887 174.646 175.510 0.038 0.000 1.002 147 N CA -0.163 52.914 53.050 0.044 0.000 0.907 147 N CB 2.076 40.593 38.487 0.049 0.000 1.161 147 N HN 0.229 nan 8.380 nan 0.000 0.488 148 I N 2.460 123.051 120.570 0.035 0.000 2.355 148 I HA 0.335 4.469 4.170 -0.060 0.000 0.288 148 I C 0.032 176.170 176.117 0.035 0.000 0.999 148 I CA -0.585 60.735 61.300 0.033 0.000 1.163 148 I CB 1.177 39.195 38.000 0.030 0.000 1.316 148 I HN 0.151 nan 8.210 nan 0.000 0.454 149 R N 5.442 125.966 120.500 0.040 0.000 2.337 149 R HA 0.767 5.071 4.340 -0.060 0.000 0.319 149 R C -0.654 175.675 176.300 0.049 0.000 0.954 149 R CA -0.427 55.699 56.100 0.044 0.000 0.840 149 R CB 1.976 32.303 30.300 0.045 0.000 1.164 149 R HN 0.693 nan 8.270 nan 0.000 0.472 150 A N 0.832 123.684 122.820 0.053 0.000 2.344 150 A HA 0.750 5.034 4.320 -0.060 0.000 0.307 150 A C 0.922 178.545 177.584 0.064 0.000 1.151 150 A CA -0.239 51.831 52.037 0.055 0.000 0.842 150 A CB 1.087 20.117 19.000 0.051 0.000 1.350 150 A HN 0.770 nan 8.150 nan 0.000 0.459 151 G N -1.023 107.813 108.800 0.060 0.000 2.175 151 G HA2 -0.250 3.674 3.960 -0.060 0.000 0.265 151 G HA3 -0.250 3.674 3.960 -0.060 0.000 0.265 151 G C 0.778 175.717 174.900 0.065 0.000 0.979 151 G CA 0.673 45.812 45.100 0.064 0.000 0.663 151 G HN 0.872 nan 8.290 nan 0.000 0.533 152 L N -0.996 120.263 121.223 0.060 0.000 2.263 152 L HA -0.122 4.182 4.340 -0.060 0.000 0.216 152 L C 2.397 179.297 176.870 0.051 0.000 1.111 152 L CA 1.762 56.636 54.840 0.056 0.000 0.773 152 L CB -0.385 41.707 42.059 0.055 0.000 0.906 152 L HN 0.338 nan 8.230 nan 0.000 0.439 153 N N -0.734 117.995 118.700 0.048 0.000 2.612 153 N HA -0.063 4.641 4.740 -0.060 0.000 0.224 153 N C 1.682 177.216 175.510 0.040 0.000 1.051 153 N CA 0.826 53.901 53.050 0.042 0.000 0.889 153 N CB 0.172 38.682 38.487 0.039 0.000 1.449 153 N HN 0.416 nan 8.380 nan 0.000 0.442 154 E N 0.557 120.782 120.200 0.040 0.000 2.216 154 E HA 0.198 4.512 4.350 -0.060 0.000 0.192 154 E C 0.806 177.432 176.600 0.044 0.000 0.988 154 E CA 0.915 57.337 56.400 0.035 0.000 0.834 154 E CB 0.285 30.001 29.700 0.027 0.000 0.772 154 E HN 0.169 nan 8.360 nan 0.000 0.479 155 G N -0.557 108.278 108.800 0.059 0.000 2.384 155 G HA2 -0.187 3.737 3.960 -0.060 0.000 0.204 155 G HA3 -0.187 3.737 3.960 -0.060 0.000 0.204 155 G C 0.688 175.649 174.900 0.101 0.000 1.237 155 G CA -0.186 44.964 45.100 0.083 0.000 1.060 155 G HN 0.381 nan 8.290 nan 0.000 0.514 156 G N -0.577 108.300 108.800 0.129 0.000 2.498 156 G HA2 0.048 3.972 3.960 -0.060 0.000 0.219 156 G HA3 0.048 3.972 3.960 -0.060 0.000 0.219 156 G C 1.429 176.353 174.900 0.040 0.000 1.119 156 G CA 1.643 46.809 45.100 0.109 0.000 0.766 156 G HN 0.714 nan 8.290 nan 0.000 0.552 157 Q N 0.012 119.833 119.800 0.036 0.000 2.472 157 Q HA 0.302 4.606 4.340 -0.060 0.000 0.208 157 Q C 1.525 177.528 176.000 0.004 0.000 0.958 157 Q CA -0.066 55.743 55.803 0.010 0.000 0.932 157 Q CB 0.124 28.854 28.738 -0.013 0.000 1.007 157 Q HN 0.469 nan 8.270 nan 0.000 0.508 158 A N 0.550 123.386 122.820 0.028 0.000 2.406 158 A HA 0.356 4.640 4.320 -0.060 0.000 0.243 158 A C -0.118 177.499 177.584 0.055 0.000 1.082 158 A CA -0.062 51.993 52.037 0.030 0.000 0.786 158 A CB 0.639 19.666 19.000 0.045 0.000 1.029 158 A HN 0.087 nan 8.150 nan 0.000 0.495 159 V N 0.571 120.518 119.914 0.056 0.000 3.078 159 V HA 0.542 4.626 4.120 -0.060 0.000 0.311 159 V C -0.793 175.351 176.094 0.083 0.000 1.138 159 V CA -0.484 61.878 62.300 0.104 0.000 1.007 159 V CB 2.303 34.200 31.823 0.123 0.000 1.045 159 V HN 0.711 nan 8.190 nan 0.000 0.432 160 V N 2.017 121.991 119.914 0.100 0.000 2.483 160 V HA 0.902 4.986 4.120 -0.060 0.000 0.297 160 V C -0.093 176.051 176.094 0.083 0.000 1.027 160 V CA -0.297 62.046 62.300 0.072 0.000 0.855 160 V CB 1.464 33.321 31.823 0.057 0.000 0.995 160 V HN 1.086 nan 8.190 nan 0.000 0.424 161 A N 3.830 126.690 122.820 0.068 0.000 2.435 161 A HA 1.067 5.351 4.320 -0.060 0.000 0.304 161 A C -0.519 177.093 177.584 0.046 0.000 1.064 161 A CA -0.131 51.950 52.037 0.074 0.000 0.727 161 A CB 2.117 21.174 19.000 0.096 0.000 1.284 161 A HN 1.672 nan 8.150 nan 0.000 0.415 162 A N 0.482 123.324 122.820 0.037 0.000 2.606 162 A HA 0.631 4.915 4.320 -0.060 0.000 0.293 162 A C 0.124 177.689 177.584 -0.031 0.000 1.082 162 A CA -0.511 51.527 52.037 0.003 0.000 0.685 162 A CB 0.202 19.204 19.000 0.004 0.000 1.284 162 A HN 0.907 nan 8.150 nan 0.000 0.408 163 L N -0.380 120.781 121.223 -0.103 0.000 2.217 163 L HA 0.060 4.364 4.340 -0.060 0.000 0.211 163 L C 0.194 177.023 176.870 -0.069 0.000 1.107 163 L CA 1.241 55.988 54.840 -0.156 0.000 0.783 163 L CB 0.157 42.046 42.059 -0.283 0.000 0.919 163 L HN 0.704 nan 8.230 nan 0.000 0.442 164 D N -0.090 120.284 120.400 -0.042 0.000 2.330 164 D HA 0.165 4.769 4.640 -0.060 0.000 0.249 164 D C -0.975 175.324 176.300 -0.002 0.000 1.306 164 D CA -0.392 53.599 54.000 -0.015 0.000 0.956 164 D CB 1.232 42.020 40.800 -0.019 0.000 1.261 164 D HN -0.220 nan 8.370 nan 0.000 0.544 165 L N 3.729 124.958 121.223 0.010 0.000 2.391 165 L HA 0.278 4.582 4.340 -0.060 0.000 0.249 165 L C -0.112 176.769 176.870 0.019 0.000 1.308 165 L CA 0.354 55.205 54.840 0.018 0.000 1.209 165 L CB -0.017 42.058 42.059 0.027 0.000 1.401 165 L HN 0.226 nan 8.230 nan 0.000 0.416 166 Q N 2.039 121.849 119.800 0.017 0.000 2.819 166 Q HA 0.253 4.557 4.340 -0.060 0.000 0.392 166 Q C 0.154 176.170 176.000 0.026 0.000 1.088 166 Q CA -0.089 55.726 55.803 0.020 0.000 1.062 166 Q CB 0.011 28.758 28.738 0.015 0.000 1.369 166 Q HN 0.612 nan 8.270 nan 0.000 0.434 167 T N -3.264 111.309 114.554 0.031 0.000 2.909 167 T HA 0.331 4.645 4.350 -0.060 0.000 0.289 167 T C 1.287 176.020 174.700 0.056 0.000 1.005 167 T CA -0.461 61.662 62.100 0.038 0.000 1.084 167 T CB 1.476 70.366 68.868 0.036 0.000 0.975 167 T HN 0.071 nan 8.240 nan 0.000 0.509 168 S N 1.428 117.165 115.700 0.063 0.000 2.383 168 S HA 0.137 4.571 4.470 -0.060 0.000 0.227 168 S C 0.501 175.199 174.600 0.163 0.000 1.026 168 S CA 0.230 58.484 58.200 0.089 0.000 0.981 168 S CB -0.527 62.714 63.200 0.069 0.000 0.818 168 S HN 0.723 nan 8.310 nan 0.000 0.472 169 L N -0.004 121.288 121.223 0.115 0.000 2.506 169 L HA 0.590 4.894 4.340 -0.060 0.000 0.257 169 L C -2.210 174.671 176.870 0.018 0.000 0.964 169 L CA -0.718 54.175 54.840 0.087 0.000 0.836 169 L CB 1.747 43.876 42.059 0.117 0.000 1.384 169 L HN 0.017 nan 8.230 nan 0.000 0.410 170 I N 3.626 124.174 120.570 -0.038 0.000 2.512 170 I HA 0.382 4.516 4.170 -0.060 0.000 0.287 170 I C -1.108 174.994 176.117 -0.024 0.000 1.069 170 I CA -0.318 60.974 61.300 -0.015 0.000 1.056 170 I CB 2.091 40.088 38.000 -0.005 0.000 1.229 170 I HN 0.638 nan 8.210 nan 0.000 0.429 171 Q N 7.112 126.918 119.800 0.010 0.000 2.345 171 Q HA 0.745 5.049 4.340 -0.060 0.000 0.268 171 Q C -1.721 174.319 176.000 0.067 0.000 1.054 171 Q CA -0.691 55.132 55.803 0.033 0.000 0.835 171 Q CB 2.771 31.526 28.738 0.027 0.000 1.339 171 Q HN 0.660 nan 8.270 nan 0.000 0.447 172 I N 3.684 124.324 120.570 0.118 0.000 2.531 172 I HA 0.471 4.605 4.170 -0.060 0.000 0.283 172 I C 0.153 176.410 176.117 0.233 0.000 1.083 172 I CA -0.127 61.256 61.300 0.138 0.000 1.071 172 I CB 1.254 39.316 38.000 0.105 0.000 1.210 172 I HN 1.067 nan 8.210 nan 0.000 0.450 173 A N 5.058 127.976 122.820 0.162 0.000 5.471 173 A HA -0.242 4.042 4.320 -0.060 0.000 0.292 173 A C 1.527 179.164 177.584 0.089 0.000 2.024 173 A CA 1.150 53.279 52.037 0.153 0.000 0.716 173 A CB -1.892 17.259 19.000 0.251 0.000 1.221 173 A HN 1.045 nan 8.150 nan 0.000 0.364 174 G N -1.645 107.146 108.800 -0.017 0.000 2.712 174 G HA2 0.399 4.323 3.960 -0.060 0.000 0.212 174 G HA3 0.399 4.323 3.960 -0.060 0.000 0.212 174 G C 0.418 175.114 174.900 -0.339 0.000 1.142 174 G CA 0.887 45.841 45.100 -0.244 0.000 0.789 174 G HN 0.585 nan 8.290 nan 0.000 0.535 175 F N 0.025 119.968 119.950 -0.012 0.000 2.370 175 F HA 0.689 5.179 4.527 -0.063 0.000 0.324 175 F C 0.518 176.292 175.800 -0.043 0.000 1.116 175 F CA -0.932 57.053 58.000 -0.026 0.000 1.123 175 F CB 1.004 39.990 39.000 -0.022 0.000 1.238 175 F HN -0.196 nan 8.300 nan 0.000 0.536 176 I N -0.219 120.416 120.570 0.109 0.000 3.195 176 I HA 0.608 4.742 4.170 -0.060 0.000 0.313 176 I C -0.565 175.502 176.117 -0.082 0.000 1.237 176 I CA -0.690 60.596 61.300 -0.024 0.000 0.963 176 I CB 2.839 40.785 38.000 -0.091 0.000 1.278 176 I HN 0.602 nan 8.210 nan 0.000 0.460 177 T N -0.252 114.167 114.554 -0.225 0.000 2.907 177 T HA 0.353 4.667 4.350 -0.060 0.000 0.344 177 T C -0.915 173.563 174.700 -0.370 0.000 1.675 177 T CA -0.457 61.507 62.100 -0.227 0.000 1.076 177 T CB 1.000 69.820 68.868 -0.080 0.000 1.483 177 T HN 0.723 nan 8.240 nan 0.000 0.487 178 H N 1.174 120.254 119.070 0.017 0.000 2.893 178 H HA 0.294 4.815 4.556 -0.058 0.000 0.270 178 H C 1.055 176.388 175.328 0.009 0.000 1.095 178 H CA 0.274 56.330 56.048 0.013 0.000 1.186 178 H CB 0.446 30.215 29.762 0.011 0.000 1.562 178 H HN 0.647 nan 8.280 nan 0.000 0.536 179 S N 1.499 117.246 115.700 0.079 0.000 2.572 179 S HA 0.314 4.748 4.470 -0.060 0.000 0.279 179 S C 0.323 174.942 174.600 0.032 0.000 1.341 179 S CA -0.458 57.770 58.200 0.047 0.000 1.043 179 S CB 1.803 65.015 63.200 0.019 0.000 0.887 179 S HN 0.213 nan 8.310 nan 0.000 0.516 180 K N 0.412 120.828 120.400 0.027 0.000 2.313 180 K HA 0.711 4.995 4.320 -0.060 0.000 0.235 180 K C 0.357 176.965 176.600 0.013 0.000 1.035 180 K CA -0.948 55.352 56.287 0.022 0.000 0.868 180 K CB 1.196 33.711 32.500 0.026 0.000 1.232 180 K HN 0.716 nan 8.250 nan 0.000 0.459 181 G N 0.127 108.935 108.800 0.015 0.000 2.477 181 G HA2 0.215 4.139 3.960 -0.060 0.000 0.304 181 G HA3 0.215 4.139 3.960 -0.060 0.000 0.304 181 G C -0.763 174.143 174.900 0.010 0.000 1.175 181 G CA -0.551 44.556 45.100 0.013 0.000 0.907 181 G HN 0.534 nan 8.290 nan 0.000 0.509 182 E N 0.182 120.386 120.200 0.006 0.000 2.442 182 E HA -0.008 4.306 4.350 -0.060 0.000 0.262 182 E C 0.207 176.813 176.600 0.010 0.000 1.004 182 E CA 0.261 56.664 56.400 0.004 0.000 0.928 182 E CB 1.016 30.714 29.700 -0.002 0.000 0.937 182 E HN 0.546 nan 8.360 nan 0.000 0.446 183 E N 2.565 122.770 120.200 0.007 0.000 2.529 183 E HA -0.169 4.145 4.350 -0.060 0.000 0.259 183 E C -0.309 176.297 176.600 0.009 0.000 0.966 183 E CA 0.059 56.463 56.400 0.007 0.000 0.937 183 E CB 0.158 29.861 29.700 0.004 0.000 0.923 183 E HN 0.383 nan 8.360 nan 0.000 0.468 184 N N 1.849 120.553 118.700 0.006 0.000 2.701 184 N HA -0.186 4.518 4.740 -0.060 0.000 0.250 184 N C -1.475 174.048 175.510 0.022 0.000 1.046 184 N CA 0.823 53.875 53.050 0.003 0.000 0.733 184 N CB -0.816 37.671 38.487 -0.000 0.000 0.973 184 N HN 0.133 nan 8.380 nan 0.000 0.541 185 V N 0.861 120.797 119.914 0.037 0.000 2.349 185 V HA 0.257 4.341 4.120 -0.060 0.000 0.284 185 V C -2.059 174.107 176.094 0.119 0.000 1.014 185 V CA -1.488 60.863 62.300 0.084 0.000 0.826 185 V CB 2.099 33.955 31.823 0.054 0.000 1.009 185 V HN -0.122 nan 8.190 nan 0.000 0.431 186 P HA 0.043 nan 4.420 nan 0.000 0.253 186 P C -0.285 177.167 177.300 0.254 0.000 1.159 186 P CA 0.972 64.174 63.100 0.170 0.000 0.779 186 P CB 0.267 32.017 31.700 0.082 0.000 0.745 187 S N 2.874 118.655 115.700 0.135 0.000 2.638 187 S HA 0.668 5.103 4.470 -0.060 0.000 0.302 187 S C -0.200 174.468 174.600 0.114 0.000 1.096 187 S CA -0.641 57.628 58.200 0.115 0.000 0.953 187 S CB 1.196 64.435 63.200 0.065 0.000 1.107 187 S HN 0.219 nan 8.310 nan 0.000 0.503 188 I N 1.543 122.184 120.570 0.117 0.000 2.478 188 I HA 0.514 4.648 4.170 -0.060 0.000 0.287 188 I C -0.386 175.845 176.117 0.190 0.000 1.042 188 I CA -0.750 60.645 61.300 0.158 0.000 1.067 188 I CB 1.701 39.808 38.000 0.179 0.000 1.233 188 I HN 0.664 nan 8.210 nan 0.000 0.431 189 A N 6.948 129.865 122.820 0.161 0.000 2.260 189 A HA 0.731 5.015 4.320 -0.060 0.000 0.308 189 A C -0.560 177.136 177.584 0.187 0.000 1.254 189 A CA -0.225 51.875 52.037 0.105 0.000 0.874 189 A CB 0.141 19.169 19.000 0.046 0.000 1.153 189 A HN 0.851 nan 8.150 nan 0.000 0.527 190 H N -0.250 118.832 119.070 0.020 0.000 2.990 190 H HA 0.579 5.097 4.556 -0.064 0.000 0.343 190 H C -1.715 173.580 175.328 -0.055 0.000 1.270 190 H CA -1.162 54.911 56.048 0.042 0.000 1.118 190 H CB 0.856 30.738 29.762 0.200 0.000 1.861 190 H HN 0.257 nan 8.280 nan 0.000 0.544 191 V N 1.786 121.667 119.914 -0.054 0.000 2.389 191 V HA 0.252 4.336 4.120 -0.060 0.000 0.264 191 V C 0.451 176.447 176.094 -0.162 0.000 1.049 191 V CA -0.140 61.985 62.300 -0.291 0.000 0.932 191 V CB 0.277 31.801 31.823 -0.498 0.000 1.011 191 V HN 0.641 nan 8.190 nan 0.000 0.475 192 K N 3.138 123.399 120.400 -0.230 0.000 2.375 192 K HA 0.671 4.955 4.320 -0.060 0.000 0.249 192 K C 1.016 177.545 176.600 -0.119 0.000 0.942 192 K CA 0.231 56.451 56.287 -0.111 0.000 0.806 192 K CB 1.976 34.402 32.500 -0.123 0.000 1.227 192 K HN 0.676 nan 8.250 nan 0.000 0.430 193 G N 2.864 111.629 108.800 -0.057 0.000 4.430 193 G HA2 -0.398 3.526 3.960 -0.060 0.000 0.332 193 G HA3 -0.398 3.526 3.960 -0.060 0.000 0.332 193 G C 0.445 175.328 174.900 -0.028 0.000 1.338 193 G CA 1.143 46.221 45.100 -0.035 0.000 1.024 193 G HN 0.744 nan 8.290 nan 0.000 0.750 194 N N -0.329 118.346 118.700 -0.043 0.000 2.174 194 N HA 0.165 4.869 4.740 -0.060 0.000 0.225 194 N C -0.138 175.418 175.510 0.077 0.000 1.409 194 N CA 0.933 54.007 53.050 0.040 0.000 0.934 194 N CB 0.315 38.878 38.487 0.127 0.000 1.228 194 N HN 1.090 nan 8.380 nan 0.000 0.552 195 R N -0.805 119.637 120.500 -0.098 0.000 2.846 195 R HA 0.590 4.894 4.340 -0.060 0.000 0.263 195 R C -1.086 175.086 176.300 -0.213 0.000 1.080 195 R CA -0.866 55.207 56.100 -0.044 0.000 0.961 195 R CB 0.845 31.141 30.300 -0.007 0.000 1.231 195 R HN -0.063 nan 8.270 nan 0.000 0.465 196 I N 1.903 122.395 120.570 -0.130 0.000 2.342 196 I HA 0.268 4.402 4.170 -0.060 0.000 0.291 196 I C -0.473 175.534 176.117 -0.183 0.000 1.010 196 I CA -0.964 60.231 61.300 -0.175 0.000 1.308 196 I CB 1.777 39.729 38.000 -0.081 0.000 1.400 196 I HN 0.260 nan 8.210 nan 0.000 0.488 197 V N 7.667 127.398 119.914 -0.305 0.000 2.547 197 V HA 0.471 4.555 4.120 -0.060 0.000 0.299 197 V C 0.024 175.965 176.094 -0.256 0.000 1.040 197 V CA -0.585 61.532 62.300 -0.305 0.000 0.913 197 V CB 2.145 33.706 31.823 -0.436 0.000 0.992 197 V HN 0.464 nan 8.190 nan 0.000 0.449 198 I N 4.511 125.001 120.570 -0.133 0.000 2.411 198 I HA 0.488 4.622 4.170 -0.060 0.000 0.284 198 I C -0.314 175.780 176.117 -0.038 0.000 1.012 198 I CA -0.282 60.985 61.300 -0.055 0.000 1.119 198 I CB 1.427 39.411 38.000 -0.026 0.000 1.261 198 I HN 0.799 nan 8.210 nan 0.000 0.448 199 E N 7.749 127.945 120.200 -0.007 0.000 2.317 199 E HA 0.561 4.875 4.350 -0.060 0.000 0.270 199 E C -2.930 173.657 176.600 -0.021 0.000 0.885 199 E CA -2.266 54.118 56.400 -0.026 0.000 0.760 199 E CB 2.382 32.058 29.700 -0.040 0.000 1.227 199 E HN 0.132 nan 8.360 nan 0.000 0.434 200 P HA -0.104 nan 4.420 nan 0.000 0.269 200 P C 0.687 177.919 177.300 -0.112 0.000 1.217 200 P CA -0.141 62.908 63.100 -0.086 0.000 0.783 200 P CB 0.387 31.970 31.700 -0.194 0.000 0.898 201 F N 1.530 121.473 119.950 -0.012 0.000 2.126 201 F HA -0.194 4.297 4.527 -0.060 0.000 0.299 201 F C 1.342 177.134 175.800 -0.015 0.000 1.096 201 F CA 1.767 59.764 58.000 -0.004 0.000 1.255 201 F CB -1.911 37.099 39.000 0.016 0.000 0.997 201 F HN 0.171 nan 8.300 nan 0.000 0.479 202 D N 0.017 119.793 120.400 -1.040 0.000 2.378 202 D HA -0.057 4.547 4.640 -0.060 0.000 0.227 202 D C 0.662 176.791 176.300 -0.286 0.000 1.012 202 D CA 0.548 54.194 54.000 -0.590 0.000 0.905 202 D CB -0.552 39.781 40.800 -0.779 0.000 0.895 202 D HN 0.520 nan 8.370 nan 0.000 0.532 203 K N 0.162 120.417 120.400 -0.242 0.000 2.761 203 K HA 0.177 4.461 4.320 -0.060 0.000 0.196 203 K C -0.715 175.791 176.600 -0.156 0.000 1.134 203 K CA -0.268 55.920 56.287 -0.165 0.000 1.082 203 K CB 2.031 34.438 32.500 -0.154 0.000 0.768 203 K HN -0.063 nan 8.250 nan 0.000 0.475 204 V N 2.280 122.081 119.914 -0.189 0.000 2.637 204 V HA 0.095 4.179 4.120 -0.060 0.000 0.296 204 V C 0.447 176.302 176.094 -0.398 0.000 1.046 204 V CA -0.161 61.936 62.300 -0.338 0.000 1.066 204 V CB 1.188 32.707 31.823 -0.506 0.000 0.968 204 V HN 0.383 nan 8.190 nan 0.000 0.483 205 S N 4.165 119.606 115.700 -0.432 0.000 2.746 205 S HA 0.643 5.077 4.470 -0.060 0.000 0.273 205 S C -0.814 173.622 174.600 -0.273 0.000 1.172 205 S CA -0.692 57.344 58.200 -0.275 0.000 1.116 205 S CB 0.305 63.444 63.200 -0.101 0.000 1.057 205 S HN 0.280 nan 8.310 nan 0.000 0.483 206 F N 0.000 119.892 119.950 -0.097 0.000 2.286 206 F HA 0.000 4.490 4.527 -0.062 0.000 0.279 206 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 206 F CB 0.000 38.903 39.000 -0.162 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574